data_r4d1bsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   
;
Initial release, the sf data in this file duplicates previous data in 2JLO.
;
# 
_cell.entry_id      4d1b 
_cell.length_a      95.6140 
_cell.length_b      106.7420 
_cell.length_c      107.8520 
_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   0.97630 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   3.360 
_diffrn_reflns.pdbx_d_res_low    75.867 
_diffrn_reflns.limit_h_max       26 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       31 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       32 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            15091 
_diffrn_reflns.pdbx_number_obs   12425 
# 
_entry.id   4d1b 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4d1b 
_symmetry.space_group_name_H-M   'P 21 21 21' 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 'X+1/2,  -Y+1/2,  -Z' 
3 '-X,  Y+1/2,  -Z+1/2' 
4 '-X+1/2,  -Y,  Z+1/2' 
# 
#
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.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_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    0    0    4 o  100.165   4.3652 10155.40  870.702 10155.40  870.702   0.0000   0.0000  100.165   4.3652  100.165   4.3652 0.000000 0.000000 
1 1 1    0    0    8 o  118.081   3.6165 14086.21  850.435 14009.60  1201.63 14163.10  1203.77  117.756   5.1243  118.407   5.1047 0.000000 0.000000 
1 1 1    0    0   10 o   38.184   1.8167  1469.80  138.022  1469.80  138.022   0.0000   0.0000   38.184   1.8167   38.184   1.8167 0.000000 0.000000 
1 1 1    0    0   12 o   26.114   1.3811  688.200   71.673  688.200   71.673   0.0000   0.0000   26.114   1.3811   26.114   1.3811 0.000000 0.000000 
1 1 1    0    0   14 o   40.063   1.6253  1622.20  129.740  1622.20  129.740   0.0000   0.0000   40.063   1.6253   40.063   1.6253 0.000000 0.000000 
1 1 1    0    0   16 o   9.5444   1.0996   95.100   20.266   95.100   20.266   0.0000   0.0000   9.5444   1.0996   9.5444   1.0996 0.000000 0.000000 
1 1 1    0    0   22 o   9.7348   1.3890  101.900   25.450   0.0000   0.0000  101.900   25.450   9.7348   1.3890   9.7348   1.3890 0.000000 0.000000 
1 1 1    0    0   24 o   2.1156   1.4866 -25.7000   24.269   0.0000   0.0000 -25.7000   24.269   2.1156   1.4866   2.1156   1.4866 0.000000 0.000000 
1 1 1    0    0   28 f   2.9370   1.9328  -0.8000   28.861   0.0000   0.0000  -0.8000   28.861   2.9370   1.9328   2.9370   1.9328 0.000000 0.000000 
1 1 1    0    1    5 o   66.153   2.0784  4415.05  273.755  4410.90  387.036  4419.20  387.260   66.122   2.9399   66.184   2.9388 -0.000000 0.000000 
1 1 1    0    1    6 o   49.905   1.5982  2500.23  159.144  2500.23  159.144   0.0000   0.0000   49.905   1.5982   49.905   1.5982 -0.000000 0.000000 
1 1 1    0    1    7 o   6.3860   0.5607   43.003   6.3998   41.500   10.908   43.792   7.9030   6.2411   0.9359   6.5309   0.6177 -0.000000 0.000000 
1 1 1    0    1    8 o   69.206   1.5225  4811.34  210.271  4786.17  297.302  4836.54  297.435   69.023   2.1584   69.388   2.1479 -0.000000 0.000000 
1 1 1    0    1    9 o   10.929   0.5811  122.051   11.680  123.040   14.218  120.000   20.482   11.034   0.6494   10.824   0.9637 -0.000000 0.000000 
1 1 1    0    1   10 o   11.189   0.6740  127.991   14.831  126.700   20.903  129.300   21.046   11.131   0.9552   11.248   0.9512 -0.000000 0.000000 
1 1 1    0    1   11 o   25.055   1.3317  633.900   66.301  633.900   66.301   0.0000   0.0000   25.055   1.3317   25.055   1.3317 -0.000000 0.000000 
1 1 1    0    1   12 o   38.536   1.3048  1500.67   99.939  1577.50  141.548  1424.30  141.124   39.536   1.7986   37.536   1.8908 -0.000000 0.000000 
1 1 1    0    1   13 o   37.342   0.8978  1403.50   66.874  1398.15   94.673  1408.83   94.475   37.270   1.2735   37.414   1.2658 -0.000000 0.000000 
1 1 1    0    1   14 o   12.316   0.5933  150.543   13.904  167.500   23.592  141.518   17.210   12.818   0.9316   11.814   0.7349 -0.000000 0.000000 
1 1 1    0    1   15 o   15.253   0.5043  234.763   15.307  234.100   21.748  235.415   21.549   15.231   0.7176   15.276   0.7088 -0.000000 0.000000 
1 1 1    0    1   16 o   21.370   0.5090  460.412   21.695  467.529   30.506  453.129   30.861   21.540   0.7099   21.200   0.7298 -0.000000 0.000000 
1 1 1    0    1   17 o   3.9091   1.2759   23.080   10.985   23.600   15.125   22.500   15.981   3.9749   1.7829   3.8433   1.8255 -0.000000 0.000000 
1 1 1    0    1   18 o   2.8068   0.9950   11.753   6.8868   10.029   9.5093   13.653   9.9873   2.5994   1.3716   3.0143   1.4418 -0.000000 0.000000 
1 1 1    0    1   19 o   3.6833   1.8966   20.700   17.860   20.700   17.860   0.0000   0.0000   3.6833   1.8966   3.6833   1.8966 -0.000000 0.000000 
1 1 1    0    1   20 f   2.5307   1.4561   8.3711   11.806   0.0000   0.0000   8.3711   11.806   2.5307   1.4561   2.5307   1.4561 -0.000000 0.000000 
1 1 1    0    1   21 o   3.5187   2.0438   16.500   23.600   16.500   23.600   0.0000   0.0000   3.5187   2.0438   3.5187   2.0438 -0.000000 0.000000 
1 1 1    0    1   22 o   3.0335   1.1763   5.9462   12.984   26.600   17.843 -17.3000   18.930   4.1479   1.9331   1.9191   1.3408 -0.000000 0.000000 
1 1 1    0    1   23 o   2.6285   1.2058 -13.3539   16.659 -41.1000   23.121   16.600   24.023   1.7681   1.2764   3.4889   2.0461 -0.000000 0.000000 
1 1 1    0    1   24 f   5.4374   1.4477   43.714   16.829   60.200   22.939   24.500   24.765   6.9242   1.9152   3.9506   2.1715 -0.000000 0.000000 
1 1 1    0    1   25 o   4.3005   1.3860   4.0723   19.617   62.800   29.307 -43.6000   26.404   6.6726   2.3994   1.9283   1.3880 -0.000000 0.000000 
1 1 1    0    1   26 o   3.4210   2.1068   15.800   28.084   15.800   28.084   0.0000   0.0000   3.4210   2.1068   3.4210   2.1068 -0.000000 0.000000 
1 1 1    0    1   27 o   3.5402   2.2134   19.900   32.185   19.900   32.185   0.0000   0.0000   3.5402   2.2134   3.5402   2.2134 -0.000000 0.000000 
1 1 1    0    1   28 o   3.4326   1.4434   14.377   19.641 -10.1000   29.045   35.000   26.660   2.5641   1.7592   4.3010   2.2890 -0.000000 0.000000 
1 1 1    0    1   29 o   2.4504   1.1918  -9.6601   18.928  -8.7000   28.690 -10.4000   25.187   2.5494   1.7489   2.3513   1.6194 -0.000000 0.000000 
1 1 1    0    2    1 o   0.2731   0.1757   0.0000   0.2205   0.0000   0.2205   0.0000   0.0000   0.2731   0.1757   0.2731   0.1757 -0.000000 0.000000 
1 1 1    0    2    6 o   39.420   1.1486  1578.80   84.580  1516.70  146.261  1609.99  103.673   38.787   1.8958   40.052   1.2973 -0.000000 0.000000 
1 1 1    0    2    7 o  115.799   3.0848 13595.11  670.089 13460.10  1159.74 13662.77  821.002  115.142   5.0584  116.457   3.5323 -0.000000 0.000000 
1 1 1    0    2    8 o   3.7573   0.7018   15.894   4.3650   19.700   7.6008   14.021   5.3319   4.0704   1.0806   3.4441   0.8958 -0.000000 0.000000 
1 1 1    0    2    9 o   54.274   1.5003  2966.58  152.904  2962.78  187.234  2974.20  264.937   54.292   1.7283   54.257   2.4529 -0.000000 0.000000 
1 1 1    0    2   10 o   48.961   1.3734  2419.07  126.336  2424.66  154.944  2408.00  218.215   49.111   1.5812   48.811   2.2462 -0.000000 0.000000 
1 1 1    0    2   11 o   41.551   1.1841  1725.80   92.652  1700.28  113.416  1777.00  160.645   41.136   1.3821   41.966   1.9232 -0.000000 0.000000 
1 1 1    0    2   12 o   27.257   1.0168  751.165   54.942  687.700   77.112  816.600   78.300   26.067   1.4903   28.447   1.3837 -0.000000 0.000000 
1 1 1    0    2   13 o   7.2255   0.8120   56.179   10.723   49.200   14.936   63.600   15.403   6.6871   1.2429   7.7640   1.0452 -0.000000 0.000000 
1 1 1    0    2   14 o   27.332   0.6296  752.247   34.322  732.242   48.562  772.213   48.515   26.965   0.9027   27.699   0.8777 -0.000000 0.000000 
1 1 1    0    2   15 o   15.690   0.5077  248.708   15.811  227.076   22.282  270.645   22.439   14.991   0.7474   16.388   0.6874 -0.000000 0.000000 
1 1 1    0    2   16 o   1.9260   1.1619   3.7062   8.1669   3.7062   8.1669   0.0000   0.0000   1.9260   1.1619   1.9260   1.1619 -0.000000 0.000000 
1 1 1    0    2   17 f   13.569   0.6116  189.849   15.478  183.400   26.504  193.187   19.067   13.337   1.0068   13.800   0.6948 -0.000000 0.000000 
1 1 1    0    2   18 o   2.5413   1.5478   6.3000   14.786   0.0000   0.0000   6.3000   14.786   2.5413   1.5478   2.5413   1.5478 -0.000000 0.000000 
1 1 1    0    2   19 o   2.8333   1.5994   11.100   13.871   0.0000   0.0000   11.100   13.871   2.8333   1.5994   2.8333   1.5994 -0.000000 0.000000 
1 1 1    0    2   20 o   4.3696   1.9241   28.300   17.627   0.0000   0.0000   28.300   17.627   4.3696   1.9241   4.3696   1.9241 -0.000000 0.000000 
1 1 1    0    2   21 o   6.0046   1.1545   43.927   11.605   44.000   19.395   43.886   14.485   5.8130   1.8863   6.1962   1.3316 -0.000000 0.000000 
1 1 1    0    2   22 o   2.5700   1.6963  -3.1000   22.498  -3.1000   22.498   0.0000   0.0000   2.5700   1.6963   2.5700   1.6963 -0.000000 0.000000 
1 1 1    0    2   23 o   3.2875   1.9436   14.000   21.991   14.000   21.991   0.0000   0.0000   3.2875   1.9436   3.2875   1.9436 -0.000000 0.000000 
1 1 1    0    2   24 f   4.9510   1.5269   36.328   18.376   56.900   25.817   15.200   26.163   6.4230   2.2272   3.4790   2.0892 -0.000000 0.000000 
1 1 1    0    2   25 o   3.9590   2.0898   25.000   22.083   0.0000   0.0000   25.000   22.083   3.9590   2.0898   3.9590   2.0898 -0.000000 0.000000 
1 1 1    0    2   26 o   3.9454   1.5923   26.600   20.435   34.900   27.521   16.400   30.509   4.3983   2.3299   3.4925   2.1709 -0.000000 0.000000 
1 1 1    0    2   27 o   4.2098   2.2704   33.700   26.559   33.700   26.559   0.0000   0.0000   4.2098   2.2704   4.2098   2.2704 -0.000000 0.000000 
1 1 1    0    2   28 o   5.3430   2.4838   52.300   29.450   52.300   29.450   0.0000   0.0000   5.3430   2.4838   5.3430   2.4838 -0.000000 0.000000 
1 1 1    0    2   29 o   2.6297   1.7481   0.8000   24.587   0.8000   24.587   0.0000   0.0000   2.6297   1.7481   2.6297   1.7481 -0.000000 0.000000 
1 1 1    0    3    3 o   60.240   1.8881  3645.34  226.974   0.0000   0.0000  3645.34  226.974   60.240   1.8881   60.240   1.8881 -0.000000 0.000000 
1 1 1    0    3    4 o   98.092   4.2758  9735.30  835.222   0.0000   0.0000  9735.30  835.222   98.092   4.2758   98.092   4.2758 -0.000000 0.000000 
1 1 1    0    3    6 o   32.216   0.8035  1042.05   51.565  1110.99   73.562  975.458   72.302   33.271   1.1083   31.161   1.1638 -0.000000 0.000000 
1 1 1    0    3    7 o   32.652   1.5991  1074.90  103.860  1074.90  103.860   0.0000   0.0000   32.652   1.5991   32.652   1.5991 -0.000000 0.000000 
1 1 1    0    3    8 o   4.9560   0.6572   25.799   5.5054   23.659   6.6414   30.500   9.8430   4.6842   0.7719   5.2277   1.0640 -0.000000 0.000000 
1 1 1    0    3    9 o   61.962   1.6869  3855.65  196.637  3829.31  240.865  3908.30  340.487   61.722   1.9557   62.203   2.7491 -0.000000 0.000000 
1 1 1    0    3   10 o   95.338   2.9394  9174.87  559.268  9174.87  559.268   0.0000   0.0000   95.338   2.9394   95.338   2.9394 -0.000000 0.000000 
1 1 1    0    3   11 o   38.214   1.2896  1474.23   97.993  1427.80  139.079  1520.00  138.092   37.605   1.8596   38.823   1.7871 -0.000000 0.000000 
1 1 1    0    3   12 o   26.741   0.7025  719.035   37.446  707.385   53.130  730.533   52.784   26.524   1.0048   26.959   0.9819 -0.000000 0.000000 
1 1 1    0    3   13 o   29.880   0.7582  898.641   45.175  893.397   64.082  903.822   63.695   29.791   1.0787   29.968   1.0658 -0.000000 0.000000 
1 1 1    0    3   14 o   1.5061   0.7136  -4.3185   6.0450   0.4000   8.8761  -8.4000   8.2553   1.7523   1.1226   1.2598   0.8813 -0.000000 0.000000 
1 1 1    0    3   15 o   3.5899   0.8903   17.126   6.1671   22.836   8.8545   11.746   8.5945   4.3629   1.1742   2.8169   1.3386 -0.000000 0.000000 
1 1 1    0    3   16 o   14.980   0.6923  226.862   20.641   0.0000   0.0000  226.862   20.641   14.980   0.6923   14.980   0.6923 -0.000000 0.000000 
1 1 1    0    3   17 o   5.1653   0.9946   37.789   9.3226   19.200   15.202   48.994   11.802   3.5421   1.7656   6.7884   0.9163 -0.000000 0.000000 
1 1 1    0    3   18 o   2.8553   1.1639   10.724   10.501   10.600   16.989   10.800   13.359   2.9218   1.7173   2.7888   1.5715 -0.000000 0.000000 
1 1 1    0    3   19 o   9.2539   0.8611   90.783   15.081  101.900   22.291   81.400   20.480   9.8141   1.1810   8.6937   1.2536 -0.000000 0.000000 
1 1 1    0    3   20 o   2.8478   1.1528   10.439   10.882  -0.4000   19.677   15.216   13.062   2.5198   1.6357   3.1758   1.6249 -0.000000 0.000000 
1 1 1    0    3   21 o   3.4922   1.3473   16.840   13.346   11.800   17.422   24.000   20.764   3.0243   1.7563   3.9601   2.0437 -0.000000 0.000000 
1 1 1    0    3   23 o   3.1227   1.9182   9.6000   23.151   9.6000   23.151   0.0000   0.0000   3.1227   1.9182   3.1227   1.9182 -0.000000 0.000000 
1 1 1    0    3   25 o   3.2198   2.0242   8.9000   27.320   8.9000   27.320   0.0000   0.0000   3.2198   2.0242   3.2198   2.0242 -0.000000 0.000000 
1 1 1    0    3   27 o   3.5505   1.4959   13.894   19.036   38.600   30.847  -1.3000   24.191   4.5002   2.4405   2.6007   1.7304 -0.000000 0.000000 
1 1 1    0    3   28 o   3.3804   2.0949   17.498   28.195   0.0000   0.0000   17.498   28.195   3.3804   2.0949   3.3804   2.0949 -0.000000 0.000000 
1 1 1    0    3   29 o   2.8387   1.8987   0.8000   29.800   0.8000   29.800   0.0000   0.0000   2.8387   1.8987   2.8387   1.8987 -0.000000 0.000000 
1 1 1    0    4    1 f   0.3152   0.2029   0.0000   0.2940   0.0000   0.2940   0.0000   0.0000   0.3152   0.2029   0.3152   0.2029 -0.000000 0.000000 
1 1 1    0    4    5 o   66.778   2.9525  4496.00  392.569   0.0000   0.0000  4496.00  392.569   66.778   2.9525   66.778   2.9525 -0.000000 0.000000 
1 1 1    0    4    6 f   53.395   1.4594  2848.53  146.824  2928.30  254.381  2808.69  179.796   53.904   2.3700   52.887   1.7038 -0.000000 0.000000 
1 1 1    0    4    7 o   97.553   2.9839  9573.83  580.948  9573.83  580.948   0.0000   0.0000   97.553   2.9839   97.553   2.9839 -0.000000 0.000000 
1 1 1    0    4    8 o   36.936   1.2470  1376.55   91.638  1368.20  129.212  1385.00  129.983   36.823   1.7637   37.050   1.7633 -0.000000 0.000000 
1 1 1    0    4    9 o   19.548   0.8125  384.256   31.639  384.256   31.639   0.0000   0.0000   19.548   0.8125   19.548   0.8125 -0.000000 0.000000 
1 1 1    0    4   10 o   54.213   1.2221  2954.45  132.188  2915.34  187.087  2993.43  186.797   53.852   1.7412   54.575   1.7152 -0.000000 0.000000 
1 1 1    0    4   11 f   20.941   0.7162  427.892   28.412  398.871   34.683  487.100   49.539   19.909   0.8749   21.973   1.1342 -0.000000 0.000000 
1 1 1    0    4   12 o   3.4335   1.4458   16.700   10.005   16.700   10.005   0.0000   0.0000   3.4335   1.4458   3.4335   1.4458 -0.000000 0.000000 
1 1 1    0    4   13 o   3.7684   0.9276   17.581   6.2904   24.400   10.348   13.583   7.9223   4.4310   1.3387   3.1058   1.2843 -0.000000 0.000000 
1 1 1    0    4   14 o   13.320   0.6924  179.220   18.332   0.0000   0.0000  179.220   18.332   13.320   0.6924   13.320   0.6924 -0.000000 0.000000 
1 1 1    0    4   15 o   22.457   0.7091  511.752   29.710  507.100   51.813  514.031   36.263   22.331   1.1674   22.582   0.8052 -0.000000 0.000000 
1 1 1    0    4   16 o   12.674   0.6157  166.499   14.327  156.600   24.984  171.350   17.488   12.335   1.0292   13.014   0.6761 -0.000000 0.000000 
1 1 1    0    4   17 o   11.436   0.6504  137.825   13.788  123.400   22.989  145.929   17.232   10.889   1.0800   11.983   0.7251 -0.000000 0.000000 
1 1 1    0    4   18 o   4.8025   1.2614   31.730   11.245   31.000   16.975   32.300   15.011   4.6666   1.8717   4.9385   1.6916 -0.000000 0.000000 
1 1 1    0    4   19 f   3.0975   1.5341   14.551   11.447   0.0000   0.0000   14.551   11.447   3.0975   1.5341   3.0975   1.5341 -0.000000 0.000000 
1 1 1    0    4   20 o   4.4348   1.6940   27.258   14.167   0.0000   0.0000   27.258   14.167   4.4348   1.6940   4.4348   1.6940 -0.000000 0.000000 
1 1 1    0    4   21 o   6.3601   1.3370   50.981   15.406   69.700   22.859   35.400   20.855   7.7949   1.6697   4.9253   2.0886 -0.000000 0.000000 
1 1 1    0    4   22 o   4.1758   1.2652   21.777   14.487   45.300   20.149  -3.4000   20.845   5.8751   1.9322   2.4764   1.6339 -0.000000 0.000000 
1 1 1    0    4   23 o   4.7523   2.3496   35.400   26.834   35.400   26.834   0.0000   0.0000   4.7523   2.3496   4.7523   2.3496 -0.000000 0.000000 
1 1 1    0    4   24 o   3.7272   1.3830   15.913   16.089   36.100   22.717  -4.4000   22.788   4.8927   2.1848   2.5616   1.6962 -0.000000 0.000000 
1 1 1    0    4   26 o   7.6514   2.1297   76.300   28.193   0.0000   0.0000   76.300   28.193   7.6514   2.1297   7.6514   2.1297 -0.000000 0.000000 
1 1 1    0    4   27 o   3.4636   2.0791   17.699   25.892   0.0000   0.0000   17.699   25.892   3.4636   2.0791   3.4636   2.0791 -0.000000 0.000000 
1 1 1    0    4   29 o   4.7584   1.8045   47.175   24.907   52.300   27.394   22.737   59.821   5.4800   2.3984   4.0367   2.6969 -0.000000 0.000000 
1 1 1    0    5    3 f   4.3755   0.9409   21.600   7.2265   0.0000   0.0000   21.600   7.2265   4.3755   0.9409   4.3755   0.9409 -0.000000 0.000000 
1 1 1    0    5    5 o   65.865   2.0511  4356.73  269.597   0.0000   0.0000  4356.73  269.597   65.865   2.0511   65.865   2.0511 -0.000000 0.000000 
1 1 1    0    5    6 o   43.740   1.4368  1929.79  124.950  2023.10  176.526  1836.10  176.885   44.817   1.9782   42.664   2.0843 -0.000000 0.000000 
1 1 1    0    5    7 o   43.730   1.4320  1929.34  124.594  1980.70  176.311  1878.10  176.096   44.320   1.9983   43.139   2.0516 -0.000000 0.000000 
1 1 1    0    5    8 o   78.727   2.4528  6277.44  384.363  6473.60  544.288  6082.30  542.857   79.976   3.4170   77.479   3.5198 -0.000000 0.000000 
1 1 1    0    5    9 o   50.705   1.6349  2598.56  165.005  2579.90  233.755  2617.10  232.951   50.519   2.3247   50.890   2.2994 -0.000000 0.000000 
1 1 1    0    5   10 o   77.460   2.4236  6086.86  373.783  6108.80  529.061  6065.00  528.158   77.601   3.4240   77.319   3.4308 -0.000000 0.000000 
1 1 1    0    5   11 o   44.847   1.2863  2041.94  107.909  1985.90  186.739  2070.03  132.219   44.314   2.1180   45.379   1.4603 -0.000000 0.000000 
1 1 1    0    5   12 o   1.9666   0.8398   3.7000   6.0462   3.7000   8.5506   3.7000   8.5506   1.9666   1.1876   1.9666   1.1876 -0.000000 0.000000 
1 1 1    0    5   13 o   3.5952   1.2319   16.848   7.9590   0.0000   0.0000   16.848   7.9590   3.5952   1.2319   3.5952   1.2319 -0.000000 0.000000 
1 1 1    0    5   14 o   5.0860   1.5822   32.600   14.103   32.600   14.103   0.0000   0.0000   5.0860   1.5822   5.0860   1.5822 -0.000000 0.000000 
1 1 1    0    5   15 f   24.105   0.7344  591.547   32.974  580.600   57.567  596.892   40.227   23.880   1.2125   24.330   0.8289 -0.000000 0.000000 
1 1 1    0    5   16 o   1.4913   1.0048  -3.7555   8.6312   0.0000   0.0000  -3.7555   8.6312   1.4913   1.0048   1.4913   1.0048 -0.000000 0.000000 
1 1 1    0    5   17 o   15.422   0.9138  242.500   27.960   0.0000   0.0000  242.500   27.960   15.422   0.9138   15.422   0.9138 -0.000000 0.000000 
1 1 1    0    5   18 o   3.0787   1.5397   14.303   11.577   0.0000   0.0000   14.303   11.577   3.0787   1.5397   3.0787   1.5397 -0.000000 0.000000 
1 1 1    0    5   19 o   2.6205   1.1369   2.4195   12.731 -13.5000   19.292   14.700   16.945   2.0517   1.4142   3.1894   1.7805 -0.000000 0.000000 
1 1 1    0    5   20 o   4.1790   1.3389   25.881   12.439   32.500   17.900   19.700   17.299   4.7641   1.9239   3.5939   1.8625 -0.000000 0.000000 
1 1 1    0    5   21 o   2.8361   1.2092   1.1293   14.650 -22.8000   22.130   19.800   19.547   2.0340   1.4272   3.6381   1.9523 -0.000000 0.000000 
1 1 1    0    5   22 o   4.7370   2.0236   33.100   19.552   0.0000   0.0000   33.100   19.552   4.7370   2.0236   4.7370   2.0236 -0.000000 0.000000 
1 1 1    0    5   23 f   5.0422   2.2284   38.300   23.641   0.0000   0.0000   38.300   23.641   5.0422   2.2284   5.0422   2.2284 -0.000000 0.000000 
1 1 1    0    5   24 f   3.3667   2.0190   12.800   24.370   12.800   24.370   0.0000   0.0000   3.3667   2.0190   3.3667   2.0190 -0.000000 0.000000 
1 1 1    0    5   25 o   4.0816   1.4590   22.998   16.741   6.0000   23.606   40.200   23.746   2.9878   1.8797   5.1753   2.2318 -0.000000 0.000000 
1 1 1    0    5   26 o   3.5106   2.1068   17.600   26.573   17.600   26.573   0.0000   0.0000   3.5106   2.1068   3.5106   2.1068 -0.000000 0.000000 
1 1 1    0    5   27 o   2.7152   1.7897  -0.4000   24.903  -0.4000   24.903   0.0000   0.0000   2.7152   1.7897   2.7152   1.7897 -0.000000 0.000000 
1 1 1    0    5   29 o   5.3187   2.4237   49.953   27.982   0.0000   0.0000   49.953   27.982   5.3187   2.4237   5.3187   2.4237 -0.000000 0.000000 
1 1 1    0    6    3 o   30.756   1.2343  950.903   75.646   0.0000   0.0000  950.903   75.646   30.756   1.2343   30.756   1.2343 -0.000000 0.000000 
1 1 1    0    6    4 o   65.196   1.8018  4265.28  234.535   0.0000   0.0000  4265.28  234.535   65.196   1.8018   65.196   1.8018 -0.000000 0.000000 
1 1 1    0    6    5 f  103.620   2.7292 10778.40  532.547 11025.80  922.678 10654.81  652.135  104.352   4.4393  102.888   3.1760 -0.000000 0.000000 
1 1 1    0    6    6 f   9.4917   0.7686   84.812   13.219  133.200   23.116   61.300   16.113   11.400   1.0334   7.5837   1.1379 -0.000000 0.000000 
1 1 1    0    6    7 o   12.873   0.9647  168.600   24.516   0.0000   0.0000  168.600   24.516   12.873   0.9647   12.873   0.9647 -0.000000 0.000000 
1 1 1    0    6    8 o   39.269   1.1197  1539.79   82.818  1592.00  143.659  1513.81  101.355   39.723   1.8169   38.815   1.3090 -0.000000 0.000000 
1 1 1    0    6    9 o  104.667   4.6041 11183.30  959.560   0.0000   0.0000 11183.30  959.560  104.667   4.6041  104.667   4.6041 -0.000000 0.000000 
1 1 1    0    6   10 o   25.895   0.9649  676.943   49.652  675.000   70.089  678.900   70.348   25.857   1.3640   25.932   1.3650 -0.000000 0.000000 
1 1 1    0    6   11 o   84.736   3.7792  7357.20  637.573   0.0000   0.0000  7357.20  637.573   84.736   3.7792   84.736   3.7792 -0.000000 0.000000 
1 1 1    0    6   12 o   45.133   1.5081  2077.34  134.974  1885.30  190.630  2270.40  191.135   42.986   2.2311   47.279   2.0299 -0.000000 0.000000 
1 1 1    0    6   13 o   19.534   0.7619  386.805   29.537  390.400   42.680  383.500   40.918   19.618   1.0956   19.451   1.0590 -0.000000 0.000000 
1 1 1    0    6   14 o   18.333   0.6764  351.839   22.734  309.800   39.398  372.824   27.835   17.426   1.1417   19.239   0.7258 -0.000000 0.000000 
1 1 1    0    6   15 o   15.729   0.6392  263.503   18.153  221.500   31.697  284.004   22.144   14.681   1.0935   16.778   0.6622 -0.000000 0.000000 
1 1 1    0    6   16 o   1.8611   0.8388   1.0423   6.5865   2.6000   11.032   0.1796   8.2102   2.0600   1.2915   1.6621   1.0706 -0.000000 0.000000 
1 1 1    0    6   17 o   12.552   0.6782  159.848   16.912   0.0000   0.0000  159.848   16.912   12.552   0.6782   12.552   0.6782 -0.000000 0.000000 
1 1 1    0    6   18 o   3.9364   1.2169   22.684   9.8451   22.200   16.392   22.958   12.313   3.8205   1.8449   4.0523   1.5874 -0.000000 0.000000 
1 1 1    0    6   19 o   1.9226   1.3293 -13.3000   17.371 -13.3000   17.371   0.0000   0.0000   1.9226   1.3293   1.9226   1.3293 -0.000000 0.000000 
1 1 1    0    6   20 o   4.3971   1.5575   25.909   12.462   0.0000   0.0000   25.909   12.462   4.3971   1.5575   4.3971   1.5575 -0.000000 0.000000 
1 1 1    0    6   21 o   6.1949   1.4722   52.326   16.644   61.400   23.505   43.200   23.571   6.9939   1.9426   5.3959   2.2127 -0.000000 0.000000 
1 1 1    0    6   22 o   3.0225   1.2495   11.475   11.440   13.200   22.348   10.863   13.317   3.2658   1.9459   2.7792   1.5678 -0.000000 0.000000 
1 1 1    0    6   23 o   2.7196   1.7466   2.3000   21.650   0.0000   0.0000   2.3000   21.650   2.7196   1.7466   2.7196   1.7466 -0.000000 0.000000 
1 1 1    0    6   24 o   2.7566   1.7811   0.7000   22.967   0.7000   22.967   0.0000   0.0000   2.7566   1.7811   2.7566   1.7811 -0.000000 0.000000 
1 1 1    0    6   25 o   6.2034   3.3455   67.129   57.670   0.0000   0.0000   67.129   57.670   6.2034   3.3455   6.2034   3.3455 -0.000000 0.000000 
1 1 1    0    6   26 o   4.8619   2.9387   49.116   52.453   0.0000   0.0000   49.116   52.453   4.8619   2.9387   4.8619   2.9387 -0.000000 0.000000 
1 1 1    0    6   27 o   3.2607   1.4127   13.795   17.880   6.9000   27.899   18.600   23.292   3.0738   1.9775   3.4477   2.0181 -0.000000 0.000000 
1 1 1    0    6   28 o   4.1701   1.5541   31.080   18.899   45.500   26.101   15.187   27.400   5.0604   2.3390   3.2798   2.0469 -0.000000 0.000000 
1 1 1    0    6   29 o   4.4306   2.8998   34.057   63.676   0.0000   0.0000   34.057   63.676   4.4306   2.8998   4.4306   2.8998 -0.000000 0.000000 
1 1 1    0    7    1 o   36.270   2.6499  1339.53  189.870   0.0000   0.0000  1339.53  189.870   36.270   2.6499   36.270   2.6499 -0.000000 0.000000 
1 1 1    0    7    3 o   47.971   1.9756  2316.30  188.806   0.0000   0.0000  2316.30  188.806   47.971   1.9756   47.971   1.9756 -0.000000 0.000000 
1 1 1    0    7    4 o   17.340   0.6664  309.831   21.402  285.100   36.884  322.384   26.278   16.772   1.1108   17.908   0.7365 -0.000000 0.000000 
1 1 1    0    7    5 o   60.121   1.7548  3641.75  206.733  3669.80  323.315  3622.34  268.882   60.271   2.6944   59.971   2.2490 -0.000000 0.000000 
1 1 1    0    7    6 o   67.373   4.6151  4666.35  615.167   0.0000   0.0000  4666.35  615.167   67.373   4.6151   67.373   4.6151 -0.000000 0.000000 
1 1 1    0    7    7 o   80.156   3.2044  6110.17  483.134  5213.70  580.996  8119.56  869.832   71.410   4.0989   88.901   4.9267 -0.000000 0.000000 
1 1 1    0    7    8 o   27.316   0.9871  749.619   53.770   0.0000   0.0000  749.619   53.770   27.316   0.9871   27.316   0.9871 -0.000000 0.000000 
1 1 1    0    7    9 o   79.408   2.1457  6387.53  319.552  6324.10  553.235  6419.29  391.457   78.968   3.5188   79.847   2.4565 -0.000000 0.000000 
1 1 1    0    7   10 f   10.812   0.5842  119.484   11.728  117.600   20.191  120.443   14.407   10.712   0.9602   10.911   0.6659 -0.000000 0.000000 
1 1 1    0    7   11 o   4.0652   1.3595   21.300   9.8575   0.0000   0.0000   21.300   9.8575   4.0652   1.3595   4.0652   1.3595 -0.000000 0.000000 
1 1 1    0    7   12 o   38.798   1.1181  1527.95   86.409  1580.40  123.222  1477.20  121.203   39.461   1.5669   38.135   1.5955 -0.000000 0.000000 
1 1 1    0    7   13 o   56.145   1.5244  3230.59  170.591  3204.00  242.144  3256.80  240.370   55.904   2.1732   56.386   2.1384 -0.000000 0.000000 
1 1 1    0    7   14 o   14.316   0.6363  213.033   16.722  195.800   29.091  221.538   20.436   13.820   1.0671   14.812   0.6933 -0.000000 0.000000 
1 1 1    0    7   15 o   25.413   1.0865  655.400   54.992  655.400   54.992   0.0000   0.0000   25.413   1.0865   25.413   1.0865 -0.000000 0.000000 
1 1 1    0    7   16 o   10.854   0.6405  121.721   12.654  119.800   22.434  122.617   15.324   10.729   1.0699   10.979   0.7045 -0.000000 0.000000 
1 1 1    0    7   17 o   5.6382   1.1467   39.970   11.580   52.700   16.820   28.500   15.966   6.8158   1.3959   4.4605   1.8197 -0.000000 0.000000 
1 1 1    0    7   18 o   6.5325   1.0127   51.021   10.260   45.100   18.865   53.507   12.226   5.9471   1.8156   7.1179   0.8976 -0.000000 0.000000 
1 1 1    0    7   19 f   13.019   0.6200  171.995   14.776  176.300   26.566  170.066   17.780   13.085   1.0298   12.953   0.6908 -0.000000 0.000000 
1 1 1    0    7   20 o   5.2249   1.9235   37.400   18.599   37.400   18.599   0.0000   0.0000   5.2249   1.9235   5.2249   1.9235 -0.000000 0.000000 
1 1 1    0    7   21 o   4.9134   1.1876   26.390   14.537   64.700   22.538  -0.9000   19.023   7.3806   1.7596   2.4462   1.5954 -0.000000 0.000000 
1 1 1    0    7   22 o   2.0203   1.3245  -1.4390   13.369   0.0000   0.0000  -1.4390   13.369   2.0203   1.3245   2.0203   1.3245 -0.000000 0.000000 
1 1 1    0    7   23 o   3.6086   1.2660   16.171   14.083   34.700   18.902  -6.9503   21.114   4.8678   1.9789   2.3493   1.5796 -0.000000 0.000000 
1 1 1    0    7   24 f   4.6690   2.2739   34.856   24.977   0.0000   0.0000   34.856   24.977   4.6690   2.2739   4.6690   2.2739 -0.000000 0.000000 
1 1 1    0    7   26 o   3.5821   2.4551   1.1812   56.267   0.0000   0.0000   1.1812   56.267   3.5821   2.4551   3.5821   2.4551 -0.000000 0.000000 
1 1 1    0    7   28 o   4.0655   1.6292   32.330   20.656   27.200   29.635   37.176   28.806   3.7989   2.2514   4.3320   2.3555 -0.000000 0.000000 
1 1 1    0    7   29 o   3.4800   1.4674   18.751   18.117   25.900   26.560   12.530   24.775   3.8221   2.1907   3.1379   1.9530 -0.000000 0.000000 
1 1 1    0    8    4 f  118.308   5.1932 14347.50  1223.41   0.0000   0.0000 14347.50  1223.41  118.308   5.1932  118.308   5.1932 -0.000000 0.000000 
1 1 1    0    8    5 o  106.169   3.0580 11436.40  636.026 11503.20  995.023 11390.24  827.045  106.285   4.7019  106.054   3.9113 -0.000000 0.000000 
1 1 1    0    8    6 f   16.000   0.7335  259.692   23.201  277.300   32.865  242.200   32.757   16.555   1.0010   15.445   1.0723 -0.000000 0.000000 
1 1 1    0    8    7 o   18.969   0.8542  362.190   32.258   0.0000   0.0000  362.190   32.258   18.969   0.8542   18.969   0.8542 -0.000000 0.000000 
1 1 1    0    8    8 o   77.804   2.4378  6220.30  368.085  5732.90  575.596  6557.52  478.777   75.039   3.8586   80.568   2.9805 -0.000000 0.000000 
1 1 1    0    8    9 o   7.6331   0.5533   58.995   8.1449   68.200   12.690   52.546   10.621   8.1409   0.7969   7.1254   0.7679 -0.000000 0.000000 
1 1 1    0    8   10 o   58.247   2.6437  3452.00  306.526  3452.00  306.526   0.0000   0.0000   58.247   2.6437   58.247   2.6437 -0.000000 0.000000 
1 1 1    0    8   11 o   17.755   1.1021  320.000   38.792   0.0000   0.0000  320.000   38.792   17.755   1.1021   17.755   1.1021 -0.000000 0.000000 
1 1 1    0    8   12 o   13.750   0.6741  192.359   18.328  197.200   26.318  187.800   25.538   13.919   0.9557   13.580   0.9510 -0.000000 0.000000 
1 1 1    0    8   14 o   19.946   0.7183  406.068   28.248  345.600   39.602  468.700   40.304   18.394   1.0851   21.498   0.9415 -0.000000 0.000000 
1 1 1    0    8   15 o   8.5939   1.1248   78.700   18.416   78.700   18.416   0.0000   0.0000   8.5939   1.1248   8.5939   1.1248 -0.000000 0.000000 
1 1 1    0    8   16 o   4.5685   1.7774   29.300   15.480   0.0000   0.0000   29.300   15.480   4.5685   1.7774   4.5685   1.7774 -0.000000 0.000000 
1 1 1    0    8   17 o   9.2095   0.7884   94.423   12.340   76.500   21.155  103.666   15.192   8.3549   1.3789   10.064   0.7649 -0.000000 0.000000 
1 1 1    0    8   18 o   1.8978   1.2761  -5.3000   13.791   0.0000   0.0000  -5.3000   13.791   1.8978   1.2761   1.8978   1.2761 -0.000000 0.000000 
1 1 1    0    8   19 o   9.4672   1.1916   95.200   21.591   0.0000   0.0000   95.200   21.591   9.4672   1.1916   9.4672   1.1916 -0.000000 0.000000 
1 1 1    0    8   20 o   8.5443   1.3498   79.398   21.344   0.0000   0.0000   79.398   21.344   8.5443   1.3498   8.5443   1.3498 -0.000000 0.000000 
1 1 1    0    8   21 o   3.9744   1.8238   23.751   15.857   0.0000   0.0000   23.751   15.857   3.9744   1.8238   3.9744   1.8238 -0.000000 0.000000 
1 1 1    0    8   22 o   6.0829   1.4162   49.010   15.397   44.600   22.382   52.971   21.213   5.6594   2.1193   6.5063   1.8791 -0.000000 0.000000 
1 1 1    0    8   23 o   6.1414   2.9308   59.944   41.242   0.0000   0.0000   59.944   41.242   6.1414   2.9308   6.1414   2.9308 -0.000000 0.000000 
1 1 1    0    8   24 o   3.3406   1.3483   14.522   12.652   11.900   14.704   22.000   24.831   2.8892   1.6404   3.7920   2.1402 -0.000000 0.000000 
1 1 1    0    8   25 o   2.8695   2.0478 -58.2703   52.554   0.0000   0.0000 -58.2703   52.554   2.8695   2.0478   2.8695   2.0478 -0.000000 0.000000 
1 1 1    0    8   26 f   4.0766   2.2791   29.600   27.809   0.0000   0.0000   29.600   27.809   4.0766   2.2791   4.0766   2.2791 -0.000000 0.000000 
1 1 1    0    8   27 f   2.4438   1.6267  -1.1000   21.412  -1.1000   21.412   0.0000   0.0000   2.4438   1.6267   2.4438   1.6267 -0.000000 0.000000 
1 1 1    0    8   28 o   2.1805   1.0856 -21.6879   18.577 -28.2000   26.196 -15.1000   26.348   2.0553   1.4630   2.3058   1.6043 -0.000000 0.000000 
1 1 1    0    9    3 o   50.129   3.5003  2566.45  347.009   0.0000   0.0000  2566.45  347.009   50.129   3.5003   50.129   3.5003 -0.000000 0.000000 
1 1 1    0    9    4 o   20.197   1.1527  412.300   46.217   0.0000   0.0000  412.300   46.217   20.197   1.1527   20.197   1.1527 -0.000000 0.000000 
1 1 1    0    9    5 o   10.665   0.7112  120.542   13.707  166.300   19.584   76.600   19.191   12.824   0.7699   8.5062   1.1960 -0.000000 0.000000 
1 1 1    0    9    6 o   26.288   0.8692  693.698   45.588   0.0000   0.0000  693.698   45.588   26.288   0.8692   26.288   0.8692 -0.000000 0.000000 
1 1 1    0    9    7 o   32.664   1.4384  1027.47   87.626  932.400  105.201  1242.87  158.352   30.355   1.7460   34.973   2.2863 -0.000000 0.000000 
1 1 1    0    9    8 o   30.929   1.3829  918.961   79.716  828.200   95.582  1126.33  144.477   28.590   1.6850   33.267   2.1933 -0.000000 0.000000 
1 1 1    0    9    9 o   24.620   0.8295  614.371   39.805  596.800   62.389  626.434   51.693   24.296   1.2923   24.943   1.0403 -0.000000 0.000000 
1 1 1    0    9   10 o   12.865   1.5682  173.728   38.748   0.0000   0.0000  173.728   38.748   12.865   1.5682   12.865   1.5682 -0.000000 0.000000 
1 1 1    0    9   11 o   14.464   0.8058  211.753   23.145   0.0000   0.0000  211.753   23.145   14.464   0.8058   14.464   0.8058 -0.000000 0.000000 
1 1 1    0    9   12 o   14.400   0.7030  211.202   19.903  183.400   27.627  241.200   28.697   13.386   1.0466   15.413   0.9389 -0.000000 0.000000 
1 1 1    0    9   13 f   7.9749   0.6908   67.168   10.413   64.300   15.739   69.401   13.887   7.7781   1.0692   8.1716   0.8750 -0.000000 0.000000 
1 1 1    0    9   14 o   35.949   0.8565  1334.66   60.175  1168.50   90.957  1463.99   80.247   33.853   1.3483   38.044   1.0565 -0.000000 0.000000 
1 1 1    0    9   15 o   1.5480   1.0482  -4.7197   9.6208   0.0000   0.0000  -4.7197   9.6208   1.5480   1.0482   1.5480   1.0482 -0.000000 0.000000 
1 1 1    0    9   16 o   13.937   0.6025  196.140   16.723   0.0000   0.0000  196.140   16.723   13.937   0.6025   13.937   0.6025 -0.000000 0.000000 
1 1 1    0    9   17 o   12.166   0.5941  154.144   13.275  143.500   23.044  159.432   16.241   11.787   0.9937   12.544   0.6514 -0.000000 0.000000 
1 1 1    0    9   18 o   2.9504   1.3490   0.1901   12.865  -2.8000   13.942   17.324   33.375   2.0168   1.3325   3.8841   2.3459 -0.000000 0.000000 
1 1 1    0    9   19 o   1.7575   1.2226 -13.4000   15.278   0.0000   0.0000 -13.4000   15.278   1.7575   1.2226   1.7575   1.2226 -0.000000 0.000000 
1 1 1    0    9   20 o   4.5163   2.5490   32.679   35.223   0.0000   0.0000   32.679   35.223   4.5163   2.5490   4.5163   2.5490 -0.000000 0.000000 
1 1 1    0    9   21 o   5.4704   1.3692   42.620   15.147   26.100   22.042   57.400   20.849   4.0640   2.1034   6.8768   1.7534 -0.000000 0.000000 
1 1 1    0    9   22 f   3.8625   1.9676   23.400   19.105   23.400   19.105   0.0000   0.0000   3.8625   1.9676   3.8625   1.9676 -0.000000 0.000000 
1 1 1    0    9   24 o   2.7521   1.7306   4.8555   19.984   0.0000   0.0000   4.8555   19.984   2.7521   1.7306   2.7521   1.7306 -0.000000 0.000000 
1 1 1    0    9   25 o   3.5268   2.3201   6.9885   41.529   0.0000   0.0000   6.9885   41.529   3.5268   2.3201   3.5268   2.3201 -0.000000 0.000000 
1 1 1    0    9   26 o   4.1989   2.7224   20.473   54.274   0.0000   0.0000   20.473   54.274   4.1989   2.7224   4.1989   2.7224 -0.000000 0.000000 
1 1 1    0    9   27 o   3.6720   1.6889   14.158   23.061   9.7000   25.414   34.943   54.877   3.0201   1.9208   4.3238   2.7784 -0.000000 0.000000 
1 1 1    0    9   28 o   2.9479   2.1003 -45.4745   54.434   0.0000   0.0000 -45.4745   54.434   2.9479   2.1003   2.9479   2.1003 -0.000000 0.000000 
1 1 1    0   10    2 f   37.518   2.7360  1438.75  202.792   0.0000   0.0000  1438.75  202.792   37.518   2.7360   37.518   2.7360 -0.000000 0.000000 
1 1 1    0   10    4 o  111.420   4.8884 12697.20  1084.56   0.0000   0.0000 12697.20  1084.56  111.420   4.8884  111.420   4.8884 -0.000000 0.000000 
1 1 1    0   10    5 o   38.047   1.5117  1456.80  114.622   0.0000   0.0000  1456.80  114.622   38.047   1.5117   38.047   1.5117 -0.000000 0.000000 
1 1 1    0   10    6 o   79.427   3.0752  6379.70  486.846   0.0000   0.0000  6379.70  486.846   79.427   3.0752   79.427   3.0752 -0.000000 0.000000 
1 1 1    0   10    7 o   29.851   1.1821  896.729   70.323   0.0000   0.0000  896.729   70.323   29.851   1.1821   29.851   1.1821 -0.000000 0.000000 
1 1 1    0   10    8 o   37.619   1.2068  1440.86   88.448  1378.40  138.374  1484.02  115.011   36.875   1.8875   38.363   1.5042 -0.000000 0.000000 
1 1 1    0   10    9 f   36.014   1.1516  1316.96   81.010  1298.40  126.880  1329.74  105.257   35.752   1.7846   36.277   1.4561 -0.000000 0.000000 
1 1 1    0   10   10 o   43.038   1.5476  1879.26  132.816   0.0000   0.0000  1879.26  132.816   43.038   1.5476   43.038   1.5476 -0.000000 0.000000 
1 1 1    0   10   11 o   6.7651   0.8765   48.170   11.310   0.0000   0.0000   48.170   11.310   6.7651   0.8765   6.7651   0.8765 -0.000000 0.000000 
1 1 1    0   10   12 o   8.0372   0.6629   67.961   10.177   62.700   14.870   72.595   13.957   7.7015   1.0143   8.3729   0.8538 -0.000000 0.000000 
1 1 1    0   10   13 o   4.3009   1.0579   17.372   9.7211   4.3000   11.588   48.427   17.861   2.2238   1.3618   6.3780   1.6194 -0.000000 0.000000 
1 1 1    0   10   14 o   3.7686   2.0380   21.556   21.457   0.0000   0.0000   21.556   21.457   3.7686   2.0380   3.7686   2.0380 -0.000000 0.000000 
1 1 1    0   10   15 o   9.2619   0.9147   89.134   16.564   0.0000   0.0000   89.134   16.564   9.2619   0.9147   9.2619   0.9147 -0.000000 0.000000 
1 1 1    0   10   16 o   15.263   0.5529  234.754   15.219  240.100   28.326  232.584   18.045   15.339   0.9312   15.186   0.5962 -0.000000 0.000000 
1 1 1    0   10   17 f   4.2946   0.9242   29.257   9.5108   0.7000   17.403   41.418   11.357   2.4134   1.5561   6.1757   0.9975 -0.000000 0.000000 
1 1 1    0   10   18 o   4.9032   1.2133   30.897   10.579   38.800   17.275   26.156   13.382   5.4500   1.7874   4.3565   1.6412 -0.000000 0.000000 
1 1 1    0   10   19 o   3.8227   1.3006   21.627   12.434   29.800   17.026   12.288   18.201   4.5546   1.8827   3.0907   1.7950 -0.000000 0.000000 
1 1 1    0   10   20 o   2.7065   1.0937   7.0396   11.121 -14.9000   19.850   17.076   13.425   2.0587   1.4229   3.3543   1.6614 -0.000000 0.000000 
1 1 1    0   10   21 o   6.1875   1.2190   46.446   12.024   48.900   22.736   45.493   14.168   6.0146   2.0921   6.3604   1.2519 -0.000000 0.000000 
1 1 1    0   10   22 o   2.4584   1.1443  -3.0531   14.450  -8.4000   20.716   2.0141   20.167   2.2888   1.5465   2.6281   1.6870 -0.000000 0.000000 
1 1 1    0   10   24 o   3.1089   1.9638   9.9000   26.054   0.0000   0.0000   9.9000   26.054   3.1089   1.9638   3.1089   1.9638 -0.000000 0.000000 
1 1 1    0   10   25 o   4.4256   2.2413   36.372   24.706   0.0000   0.0000   36.372   24.706   4.4256   2.2413   4.4256   2.2413 -0.000000 0.000000 
1 1 1    0   10   26 o   2.8201   1.7618   8.8695   20.350   0.0000   0.0000   8.8695   20.350   2.8201   1.7618   2.8201   1.7618 -0.000000 0.000000 
1 1 1    0   10   27 o   3.0031   1.3673   8.0574   19.172   16.000   26.989  -0.0333   27.240   3.2781   2.0395   2.7281   1.8218 -0.000000 0.000000 
1 1 1    0   10   28 o   3.7332   2.5603  -2.3623   61.400   0.0000   0.0000  -2.3623   61.400   3.7332   2.5603   3.7332   2.5603 -0.000000 0.000000 
1 1 1    0   11    2 o   51.434   3.5849  2707.80  364.652   0.0000   0.0000  2707.80  364.652   51.434   3.5849   51.434   3.5849 -0.000000 0.000000 
1 1 1    0   11    3 o   47.175   3.3191  2274.22  309.596   0.0000   0.0000  2274.22  309.596   47.175   3.3191   47.175   3.3191 -0.000000 0.000000 
1 1 1    0   11    5 o   54.780   1.7558  3045.59  190.779  3336.80  270.134  2755.80  269.471   57.448   2.3602   52.113   2.6002 -0.000000 0.000000 
1 1 1    0   11    6 o   23.676   1.2696  566.600   59.726  566.600   59.726   0.0000   0.0000   23.676   1.2696   23.676   1.2696 -0.000000 0.000000 
1 1 1    0   11    8 o   26.983   0.8798  732.165   47.366   0.0000   0.0000  732.165   47.366   26.983   0.8798   26.983   0.8798 -0.000000 0.000000 
1 1 1    0   11    9 o   33.185   1.4079  1116.60   93.056   0.0000   0.0000  1116.60   93.056   33.185   1.4079   33.185   1.4079 -0.000000 0.000000 
1 1 1    0   11   10 o   5.8954   0.7685   36.575   8.6355   0.0000   0.0000   36.575   8.6355   5.8954   0.7685   5.8954   0.7685 -0.000000 0.000000 
1 1 1    0   11   11 f   20.003   1.0149  401.472   36.371  388.100   42.900  435.650   68.584   19.529   1.1065   20.476   1.7018 -0.000000 0.000000 
1 1 1    0   11   12 o   3.0786   0.9866   13.717   7.0991   8.2000   10.203   18.895   9.8841   2.4478   1.3757   3.7094   1.4145 -0.000000 0.000000 
1 1 1    0   11   13 o   14.794   0.7990  222.717   23.482   0.0000   0.0000  222.717   23.482   14.794   0.7990   14.794   0.7990 -0.000000 0.000000 
1 1 1    0   11   14 o   2.6310   1.0354   9.4839   7.9698   11.800   12.434   7.8689   10.383   2.8429   1.5470   2.4192   1.3765 -0.000000 0.000000 
1 1 1    0   11   15 o   20.039   0.6178  412.265   24.095  380.400   37.391  434.893   31.509   19.331   0.9728   20.746   0.7617 -0.000000 0.000000 
1 1 1    0   11   16 o   1.7485   1.1234   0.3922   8.9701   0.0000   0.0000   0.3922   8.9701   1.7485   1.1234   1.7485   1.1234 -0.000000 0.000000 
1 1 1    0   11   17 o   9.8963   0.6778   99.786   13.271   0.0000   0.0000   99.786   13.271   9.8963   0.6778   9.8963   0.6778 -0.000000 0.000000 
1 1 1    0   11   18 o   8.2530   0.9281   77.662   12.974   59.100   20.003   91.141   17.046   7.1366   1.6059   9.3694   0.9307 -0.000000 0.000000 
1 1 1    0   11   19 o   11.664   0.6545  140.831   13.692  140.300   25.037  141.057   16.355   11.566   1.1056   11.762   0.7009 -0.000000 0.000000 
1 1 1    0   11   20 o   8.2833   1.0733   84.255   13.590   60.700   23.536   96.037   16.645   6.9455   1.9570   9.6212   0.8821 -0.000000 0.000000 
1 1 1    0   11   21 o   2.7897   1.2353   5.7144   14.241   6.2000   19.856   5.2000   20.435   2.7980   1.7445   2.7813   1.7494 -0.000000 0.000000 
1 1 1    0   11   22 o   5.1067   1.5390   40.383   21.417   60.400   25.576  -6.5948   39.182   6.8574   2.1290   3.3561   2.2229 -0.000000 0.000000 
1 1 1    0   11   23 o   8.4688   1.7695   82.800   26.413   82.800   26.413   0.0000   0.0000   8.4688   1.7695   8.4688   1.7695 -0.000000 0.000000 
1 1 1    0   11   24 o   3.6413   2.0847   21.000   24.008   0.0000   0.0000   21.000   24.008   3.6413   2.0847   3.6413   2.0847 -0.000000 0.000000 
1 1 1    0   11   25 o   2.3623   1.6256 -13.5000   25.247 -13.5000   25.247   0.0000   0.0000   2.3623   1.6256   2.3623   1.6256 -0.000000 0.000000 
1 1 1    0   11   26 o   3.8766   1.6803   26.542   24.531   32.000   27.627   6.2011   53.333   4.1084   2.2807   3.6448   2.4681 -0.000000 0.000000 
1 1 1    0   11   27 o   3.1889   1.3986   4.9282   18.754   34.600   29.346 -15.5566   24.384   4.1762   2.3388   2.2015   1.5344 -0.000000 0.000000 
1 1 1    0   12    1 o   77.221   5.3174  6223.31  812.294   0.0000   0.0000  6223.31  812.294   77.221   5.3174   77.221   5.3174 -0.000000 0.000000 
1 1 1    0   12    2 o   39.554   2.8623  1603.52  223.704   0.0000   0.0000  1603.52  223.704   39.554   2.8623   39.554   2.8623 -0.000000 0.000000 
1 1 1    0   12    3 o   99.437   6.9921 10635.71  1374.75   0.0000   0.0000 10635.71  1374.75   99.437   6.9921   99.437   6.9921 -0.000000 0.000000 
1 1 1    0   12    5 o   93.318   6.7665  9632.72  1247.61   0.0000   0.0000  9632.72  1247.61   93.318   6.7665   93.318   6.7665 -0.000000 0.000000 
1 1 1    0   12    6 o   23.040   0.8001  553.068   33.900  490.700   58.697  584.284   41.526   21.977   1.3470   24.102   0.8640 -0.000000 0.000000 
1 1 1    0   12    7 o   18.263   0.5873  332.071   19.576  347.900   36.042  325.447   23.315   18.537   0.9784   17.988   0.6500 -0.000000 0.000000 
1 1 1    0   12    8 o   20.499   0.8564  423.688   34.970   0.0000   0.0000  423.688   34.970   20.499   0.8564   20.499   0.8564 -0.000000 0.000000 
1 1 1    0   12    9 o   26.129   0.7789  682.141   40.140  748.700   62.241  634.746   52.522   27.200   1.1488   25.058   1.0522 -0.000000 0.000000 
1 1 1    0   12   10 o   2.5275   1.2594   9.4923   7.7338   0.0000   0.0000   9.4923   7.7338   2.5275   1.2594   2.5275   1.2594 -0.000000 0.000000 
1 1 1    0   12   11 o   12.937   0.8995  171.000   23.017  171.000   23.017   0.0000   0.0000   12.937   0.8995   12.937   0.8995 -0.000000 0.000000 
1 1 1    0   12   12 o   10.119   0.9273  104.149   16.192   97.100   19.016  122.742   30.882   9.6341   1.0125   10.604   1.5538 -0.000000 0.000000 
1 1 1    0   12   13 o   5.2446   1.3108   35.208   11.703   32.600   13.907   41.537   21.667   5.0644   1.5682   5.4247   2.1008 -0.000000 0.000000 
1 1 1    0   12   15 o   8.8973   1.0874   83.700   18.577   83.700   18.577   0.0000   0.0000   8.8973   1.0874   8.8973   1.0874 -0.000000 0.000000 
1 1 1    0   12   16 o   3.2280   1.4643   15.409   10.210   0.0000   0.0000   15.409   10.210   3.2280   1.4643   3.2280   1.4643 -0.000000 0.000000 
1 1 1    0   12   17 o   4.8373   0.8349   39.312   9.4745  -3.8000   17.349   57.634   11.310   2.2281   1.4769   7.4464   0.7789 -0.000000 0.000000 
1 1 1    0   12   18 o   11.729   0.7113  144.528   16.048  126.900   24.176  158.414   21.458   11.018   1.1239   12.441   0.8723 -0.000000 0.000000 
1 1 1    0   12   19 o   10.140   0.7891  105.435   15.780   0.0000   0.0000  105.435   15.780   10.140   0.7891   10.140   0.7891 -0.000000 0.000000 
1 1 1    0   12   20 o   8.2086   1.0410   71.363   16.342   0.0000   0.0000   71.363   16.342   8.2086   1.0410   8.2086   1.0410 -0.000000 0.000000 
1 1 1    0   12   21 o   6.2598   1.9913   51.200   21.950   0.0000   0.0000   51.200   21.950   6.2598   1.9913   6.2598   1.9913 -0.000000 0.000000 
1 1 1    0   12   22 o   1.5405   1.0958 -19.4103   14.596   0.0000   0.0000 -19.4103   14.596   1.5405   1.0958   1.5405   1.0958 -0.000000 0.000000 
1 1 1    0   12   23 o   3.4630   2.3476  -5.3152   48.527   0.0000   0.0000  -5.3152   48.527   3.4630   2.3476   3.4630   2.3476 -0.000000 0.000000 
1 1 1    0   12   24 o   3.1042   2.1958 -33.1708   55.835   0.0000   0.0000 -33.1708   55.835   3.1042   2.1958   3.1042   2.1958 -0.000000 0.000000 
1 1 1    0   12   25 o   6.8022   2.4257   69.700   30.104   69.700   30.104   0.0000   0.0000   6.8022   2.4257   6.8022   2.4257 -0.000000 0.000000 
1 1 1    0   12   27 f   5.0668   1.6372   37.688   20.826   76.600   33.398   12.932   26.640   6.9303   2.5867   3.2032   2.0076 -0.000000 0.000000 
1 1 1    0   13    2 o   42.561   3.0762  1876.66  258.704   0.0000   0.0000  1876.66  258.704   42.561   3.0762   42.561   3.0762 -0.000000 0.000000 
1 1 1    0   13    5 o   46.157   1.7527  2089.16  144.738  1948.00  168.694  2482.99  281.773   43.645   1.9413   48.669   2.9188 -0.000000 0.000000 
1 1 1    0   13    6 o   60.585   4.0792  3973.31  489.127   0.0000   0.0000  3973.31  489.127   60.585   4.0792   60.585   4.0792 -0.000000 0.000000 
1 1 1    0   13    7 f   54.830   2.1090  3131.85  201.786  3109.00  235.227  3195.52  392.638   55.066   2.1432   54.595   3.6329 -0.000000 0.000000 
1 1 1    0   13    8 o   31.185   1.0151  981.792   63.163   0.0000   0.0000  981.792   63.163   31.185   1.0151   31.185   1.0151 -0.000000 0.000000 
1 1 1    0   13    9 o   45.509   1.0063  2074.27   83.869  2198.90  154.507  2022.21   99.861   46.306   1.6733   44.712   1.1183 -0.000000 0.000000 
1 1 1    0   13   10 o   6.0799   0.7022   40.392   7.6420   38.100   11.784   42.056   10.039   5.8513   1.1278   6.3085   0.8368 -0.000000 0.000000 
1 1 1    0   13   11 o   8.2543   1.2434  106.154   14.689  135.000   17.577   39.372   26.745   11.494   0.7726   5.0143   2.3638 -0.000000 0.000000 
1 1 1    0   13   12 o   2.4974   1.3230   9.2000   8.8742   0.0000   0.0000   9.2000   8.8742   2.4974   1.3230   2.4974   1.3230 -0.000000 0.000000 
1 1 1    0   13   13 o   8.6892   0.7934   84.879   11.842   62.900   18.654   99.714   15.326   7.5196   1.3767   9.8587   0.7889 -0.000000 0.000000 
1 1 1    0   13   14 o   10.975   0.6182  122.762   13.275  132.000   20.276  115.830   17.563   11.329   0.9083   10.622   0.8388 -0.000000 0.000000 
1 1 1    0   13   15 o   3.1419   1.9664   7.1854   25.464   0.0000   0.0000   7.1854   25.464   3.1419   1.9664   3.1419   1.9664 -0.000000 0.000000 
1 1 1    0   13   16 o   3.2900   0.9329   16.480   7.8042   0.7000   13.905   23.737   9.4295   2.1737   1.3975   4.4063   1.2363 -0.000000 0.000000 
1 1 1    0   13   17 o   7.5165   0.9245   59.430   13.334   0.0000   0.0000   59.430   13.334   7.5165   0.9245   7.5165   0.9245 -0.000000 0.000000 
1 1 1    0   13   18 o   4.8816   1.5465   30.564   13.282   0.0000   0.0000   30.564   13.282   4.8816   1.5465   4.8816   1.5465 -0.000000 0.000000 
1 1 1    0   13   19 o   9.5542   0.8248   97.367   14.930   96.100   22.716   98.331   19.809   9.4458   1.2663   9.6625   1.0573 -0.000000 0.000000 
1 1 1    0   13   20 o   2.5136   1.1094   4.8997   11.287  -1.6000   19.676   8.0874   13.779   2.4441   1.6039   2.5831   1.5332 -0.000000 0.000000 
1 1 1    0   13   21 o   4.1295   1.4308   25.395   15.072   14.400   21.669   35.700   20.977   3.3341   1.9489   4.9249   2.0953 -0.000000 0.000000 
1 1 1    0   13   22 o   2.6716   1.3128 -17.3845   20.275 -15.8000   23.182 -22.5404   41.818   2.2534   1.5525   3.0897   2.1174 -0.000000 0.000000 
1 1 1    0   13   23 o   4.5493   2.3338   35.700   26.984   35.700   26.984   0.0000   0.0000   4.5493   2.3338   4.5493   2.3338 -0.000000 0.000000 
1 1 1    0   13   24 o   2.6563   1.7637  -2.1000   24.906  -2.1000   24.906   0.0000   0.0000   2.6563   1.7637   2.6563   1.7637 -0.000000 0.000000 
1 1 1    0   13   25 o   5.6708   2.5085   57.100   29.956   57.100   29.956   0.0000   0.0000   5.6708   2.5085   5.6708   2.5085 -0.000000 0.000000 
1 1 1    0   13   26 o   3.9087   2.2046   29.400   26.323   0.0000   0.0000   29.400   26.323   3.9087   2.2046   3.9087   2.2046 -0.000000 0.000000 
1 1 1    0   14    2 f   44.583   3.0264  2093.11  266.998   0.0000   0.0000  2093.11  266.998   44.583   3.0264   44.583   3.0264 -0.000000 0.000000 
1 1 1    0   14    3 o   38.326   1.4587  1488.31  111.440   0.0000   0.0000  1488.31  111.440   38.326   1.4587   38.326   1.4587 -0.000000 0.000000 
1 1 1    0   14    4 o   27.002   1.2227  738.200   65.723   0.0000   0.0000  738.200   65.723   27.002   1.2227   27.002   1.2227 -0.000000 0.000000 
1 1 1    0   14    5 o   53.805   1.8108  2949.81  194.359   0.0000   0.0000  2949.81  194.359   53.805   1.8108   53.805   1.8108 -0.000000 0.000000 
1 1 1    0   14    6 o   16.266   0.8959  245.527   26.519  209.000   31.088  343.126   50.817   14.279   1.1038   18.254   1.4114 -0.000000 0.000000 
1 1 1    0   14    7 o   35.790   0.9665  1292.80   68.319  1376.70  105.176  1231.55   89.858   36.759   1.4356   34.820   1.2944 -0.000000 0.000000 
1 1 1    0   14    8 o   9.8604   0.7710   99.546   14.990   0.0000   0.0000   99.546   14.990   9.8604   0.7710   9.8604   0.7710 -0.000000 0.000000 
1 1 1    0   14    9 o   25.356   0.6333  646.362   32.073   0.0000   0.0000  646.362   32.073   25.356   0.6333   25.356   0.6333 -0.000000 0.000000 
1 1 1    0   14   10 o   16.922   1.0366  334.102   27.700  370.900   32.461  235.542   53.125   19.121   0.8527   14.722   1.8897 -0.000000 0.000000 
1 1 1    0   14   11 o   18.983   0.8325  365.491   31.469   0.0000   0.0000  365.491   31.469   18.983   0.8325   18.983   0.8325 -0.000000 0.000000 
1 1 1    0   14   12 o   4.6796   1.2207   31.929   10.584   34.500   12.063   23.328   22.063   5.4455   1.2743   3.9138   2.0825 -0.000000 0.000000 
1 1 1    0   14   13 o   20.256   0.7650  414.850   30.893   0.0000   0.0000  414.850   30.893   20.256   0.7650   20.256   0.7650 -0.000000 0.000000 
1 1 1    0   14   14 o   11.201   0.5903  129.173   11.832  127.000   21.738  130.088   14.104   11.073   1.0003   11.328   0.6269 -0.000000 0.000000 
1 1 1    0   14   15 o   4.4858   1.8614   29.100   16.625   0.0000   0.0000   29.100   16.625   4.4858   1.8614   4.4858   1.8614 -0.000000 0.000000 
1 1 1    0   14   16 o   12.553   0.5827  161.732   13.537  157.300   23.547  163.919   16.544   12.378   0.9646   12.728   0.6538 -0.000000 0.000000 
1 1 1    0   14   17 o   2.6722   1.1605   4.3408   12.255   13.900   18.387  -3.3000   16.439   3.1703   1.8203   2.1742   1.4400 -0.000000 0.000000 
1 1 1    0   14   18 o   2.2135   1.0004   1.6970   9.7921  -4.8000   17.152   4.8382   11.927   2.1639   1.4452   2.2630   1.3838 -0.000000 0.000000 
1 1 1    0   14   20 o   1.9223   1.2903  -5.2365   13.979   0.0000   0.0000  -5.2365   13.979   1.9223   1.2903   1.9223   1.2903 -0.000000 0.000000 
1 1 1    0   14   21 o   3.2762   1.9194   14.700   21.100   0.0000   0.0000   14.700   21.100   3.2762   1.9194   3.2762   1.9194 -0.000000 0.000000 
1 1 1    0   14   22 o   3.0296   1.3007   10.487   15.080   2.2000   21.184   19.000   21.471   2.6125   1.6964   3.4467   1.9722 -0.000000 0.000000 
1 1 1    0   14   23 o   5.2020   3.0465   66.932   53.122   0.0000   0.0000   66.932   53.122   5.2020   3.0465   5.2020   3.0465 -0.000000 0.000000 
1 1 1    0   14   24 o   2.8105   1.2908   3.3795   16.979   10.700   26.664  -1.6136   22.021   3.1310   1.9815   2.4899   1.6549 -0.000000 0.000000 
1 1 1    0   14   25 o   4.3336   1.6229   35.839   18.906   34.600   27.674   36.923   25.891   4.2368   2.3072   4.4303   2.2831 -0.000000 0.000000 
1 1 1    0   14   26 o   3.9757   1.8428   16.696   26.788   11.000   29.149   47.640   67.944   3.2045   2.0456   4.7468   3.0658 -0.000000 0.000000 
1 1 1    0   15    2 o   11.995   1.4466  151.680   33.367   0.0000   0.0000  151.680   33.367   11.995   1.4466   11.995   1.4466 -0.000000 0.000000 
1 1 1    0   15    5 o   30.551   0.8677  948.144   52.215  955.900   80.235  942.446   68.769   30.622   1.3156   30.480   1.1316 -0.000000 0.000000 
1 1 1    0   15    6 o   5.1864   0.8415   29.090   8.0395   0.0000   0.0000   29.090   8.0395   5.1864   0.8415   5.1864   0.8415 -0.000000 0.000000 
1 1 1    0   15    8 o   3.4372   1.7232   18.111   14.518   0.0000   0.0000   18.111   14.518   3.4372   1.7232   3.4372   1.7232 -0.000000 0.000000 
1 1 1    0   15    9 f   10.359   0.5588  110.625   11.235  105.000   17.211  114.801   14.830   10.100   0.8667   10.618   0.7055 -0.000000 0.000000 
1 1 1    0   15   10 o   23.536   0.6138  560.313   28.588  569.600   43.306  553.139   38.060   23.691   0.9171   23.381   0.8162 -0.000000 0.000000 
1 1 1    0   15   11 o   13.618   1.5703  197.450   41.290   0.0000   0.0000  197.450   41.290   13.618   1.5703   13.618   1.5703 -0.000000 0.000000 
1 1 1    0   15   12 o   16.387   0.8636  243.057   24.834  207.800   28.377  358.382   51.322   14.220   1.0094   18.553   1.4015 -0.000000 0.000000 
1 1 1    0   15   13 f   16.425   0.5954  276.655   19.124  257.700   29.173  290.941   25.325   15.896   0.9248   16.953   0.7503 -0.000000 0.000000 
1 1 1    0   15   15 f   9.2916   0.6743   88.061   12.379   0.0000   0.0000   88.061   12.379   9.2916   0.6743   9.2916   0.6743 -0.000000 0.000000 
1 1 1    0   15   16 o   6.7210   0.8986   50.293   9.9098   51.800   17.763   49.613   11.941   6.6243   1.5418   6.8176   0.9235 -0.000000 0.000000 
1 1 1    0   15   17 o   9.5620   0.9954   95.648   18.563   0.0000   0.0000   95.648   18.563   9.5620   0.9954   9.5620   0.9954 -0.000000 0.000000 
1 1 1    0   15   18 o   7.7474   1.0829   76.104   12.112   52.800   22.571   85.530   14.354   6.3848   2.0117   9.1100   0.8021 -0.000000 0.000000 
1 1 1    0   15   19 o   8.8168   0.9489   81.248   16.242   0.0000   0.0000   81.248   16.242   8.8168   0.9489   8.8168   0.9489 -0.000000 0.000000 
1 1 1    0   15   20 o   11.706   0.8139  154.627   16.436  117.000   27.928  174.566   20.330   10.350   1.4263   13.063   0.7846 -0.000000 0.000000 
1 1 1    0   15   21 o   5.4579   1.6489   45.398   17.945   40.300   22.747   53.800   29.200   5.0882   2.1835   5.8275   2.4715 -0.000000 0.000000 
1 1 1    0   15   22 o   4.0746   2.1649   29.500   23.813   0.0000   0.0000   29.500   23.813   4.0746   2.1649   4.0746   2.1649 -0.000000 0.000000 
1 1 1    0   15   23 o   3.8962   2.2260   25.400   27.299   0.0000   0.0000   25.400   27.299   3.8962   2.2260   3.8962   2.2260 -0.000000 0.000000 
1 1 1    0   15   24 o   3.1667   1.4552   7.1272   22.825   20.100   25.005 -57.6798   55.888   3.4740   2.0638   2.8594   2.0521 -0.000000 0.000000 
1 1 1    0   15   25 o   5.6847   2.1443   57.426   27.291   44.300   30.344  112.997   62.434   4.7344   2.4631   6.6351   3.5108 -0.000000 0.000000 
1 1 1    0   16    1 o   1.1789   0.7032   1.4764   2.9241   1.4764   2.9241   0.0000   0.0000   1.1789   0.7032   1.1789   0.7032 -0.000000 0.000000 
1 1 1    0   16    3 f   55.462   3.6266  3455.37  398.324   0.0000   0.0000  3455.37  398.324   55.462   3.6266   55.462   3.6266 -0.000000 0.000000 
1 1 1    0   16    4 o   41.844   2.7371  1877.05  226.813   0.0000   0.0000  1877.05  226.813   41.844   2.7371   41.844   2.7371 -0.000000 0.000000 
1 1 1    0   16    5 o   34.782   0.7772  1233.10   53.511  1202.50   80.333  1257.51   71.746   34.353   1.1723   35.211   1.0207 -0.000000 0.000000 
1 1 1    0   16    6 o   13.253   1.4952  187.213   38.331   0.0000   0.0000  187.213   38.331   13.253   1.4952   13.253   1.4952 -0.000000 0.000000 
1 1 1    0   16    7 o   32.138   1.2162  1080.01   62.567  1085.90   70.450  1058.02  136.120   32.707   1.0796   31.570   2.1797 -0.000000 0.000000 
1 1 1    0   16    8 f   14.954   0.9882  263.256   22.944  293.400   26.874  182.193   44.070   17.007   0.7941   12.902   1.8100 -0.000000 0.000000 
1 1 1    0   16    9 o   20.682   0.9265  434.400   38.150   0.0000   0.0000  434.400   38.150   20.682   0.9265   20.682   0.9265 -0.000000 0.000000 
1 1 1    0   16   10 o   4.5921   1.9736   31.005   18.580   0.0000   0.0000   31.005   18.580   4.5921   1.9736   4.5921   1.9736 -0.000000 0.000000 
1 1 1    0   16   11 f   12.450   0.5587  155.549   13.592  173.700   21.471  143.410   17.558   13.039   0.8311   11.860   0.7470 -0.000000 0.000000 
1 1 1    0   16   12 o   19.714   0.5268  402.025   18.646  370.600   34.211  415.303   22.239   19.104   0.9000   20.323   0.5480 -0.000000 0.000000 
1 1 1    0   16   13 o   21.179   0.5819  454.870   24.204  450.500   37.445  458.005   31.722   21.068   0.8923   21.290   0.7471 -0.000000 0.000000 
1 1 1    0   16   14 o   13.802   0.5746  193.822   15.649  191.500   23.274  195.738   21.141   13.713   0.8563   13.890   0.7663 -0.000000 0.000000 
1 1 1    0   16   15 o   20.746   0.5191  435.672   19.545  436.800   36.051  435.203   23.259   20.709   0.8740   20.782   0.5605 -0.000000 0.000000 
1 1 1    0   16   16 o   14.387   0.6363  209.401   18.227   0.0000   0.0000  209.401   18.227   14.387   0.6363   14.387   0.6363 -0.000000 0.000000 
1 1 1    0   16   17 o   3.9087   1.5287   21.335   11.426   0.0000   0.0000   21.335   11.426   3.9087   1.5287   3.9087   1.5287 -0.000000 0.000000 
1 1 1    0   16   18 o   9.1200   0.7610   84.643   12.124   96.200   22.871   80.126   14.299   9.4509   1.2753   8.7891   0.8305 -0.000000 0.000000 
1 1 1    0   16   19 o   7.5446   0.9440   55.694   11.993   91.600   22.045   40.601   14.293   9.2214   1.2625   5.8679   1.4039 -0.000000 0.000000 
1 1 1    0   16   20 o   6.5972   1.6625   52.330   18.971   0.0000   0.0000   52.330   18.971   6.5972   1.6625   6.5972   1.6625 -0.000000 0.000000 
1 1 1    0   16   21 o   2.9062   1.8721   4.6000   25.112   0.0000   0.0000   4.6000   25.112   2.9062   1.8721   2.9062   1.8721 -0.000000 0.000000 
1 1 1    0   16   22 f   2.9674   1.8889   7.3000   24.643   7.3000   24.643   0.0000   0.0000   2.9674   1.8889   2.9674   1.8889 -0.000000 0.000000 
1 1 1    0   16   23 o   2.8669   1.8745   5.0000   26.514   5.0000   26.514   0.0000   0.0000   2.8669   1.8745   2.8669   1.8745 -0.000000 0.000000 
1 1 1    0   16   24 o   3.8432   2.2378   28.400   28.401   28.400   28.401   0.0000   0.0000   3.8432   2.2378   3.8432   2.2378 -0.000000 0.000000 
1 1 1    0   16   25 o   3.3477   1.6455 -10.8215   25.388 -19.1000   27.798   30.808   62.337   2.3363   1.6306   4.3590   2.8586 -0.000000 0.000000 
1 1 1    0   17    4 o   6.1797   1.6384   46.164   17.496   0.0000   0.0000   46.164   17.496   6.1797   1.6384   6.1797   1.6384 -0.000000 0.000000 
1 1 1    0   17    5 o   35.456   0.7427  1283.81   52.133  1217.50   77.604  1338.35   70.378   34.574   1.1250   36.338   0.9699 -0.000000 0.000000 
1 1 1    0   17    6 o   4.1829   1.0574   19.568   7.8352   13.200   9.1972   36.419   14.961   2.9759   1.3878   5.3900   1.5958 -0.000000 0.000000 
1 1 1    0   17    7 o   2.7289   1.5489   10.138   13.105   0.0000   0.0000   10.138   13.105   2.7289   1.5489   2.7289   1.5489 -0.000000 0.000000 
1 1 1    0   17    8 f   41.391   2.6059  1860.12  213.762   0.0000   0.0000  1860.12  213.762   41.391   2.6059   41.391   2.6059 -0.000000 0.000000 
1 1 1    0   17    9 o   14.673   0.5913  219.309   17.215  220.700   24.727  218.000   23.983   14.715   0.8466   14.631   0.8256 -0.000000 0.000000 
1 1 1    0   17   10 o   36.741   0.7044  1369.72   51.374  1361.90   76.744  1376.07   69.155   36.617   1.0499   36.865   0.9393 -0.000000 0.000000 
1 1 1    0   17   11 o   4.4839   1.0279   25.417   8.1582   31.000   12.546   21.327   10.739   5.0060   1.4446   3.9617   1.4627 -0.000000 0.000000 
1 1 1    0   17   12 o   7.4024   2.0997   68.605   26.928   0.0000   0.0000   68.605   26.928   7.4024   2.0997   7.4024   2.0997 -0.000000 0.000000 
1 1 1    0   17   13 o   5.0370   1.1610   33.134   10.480   28.800   15.109   37.153   14.549   4.5544   1.7519   5.5195   1.5239 -0.000000 0.000000 
1 1 1    0   17   14 o   17.330   0.5597  306.589   18.974  294.800   29.355  315.049   24.868   17.015   0.8678   17.646   0.7072 -0.000000 0.000000 
1 1 1    0   17   15 o   5.7661   0.9954   38.227   9.2843   42.300   16.811   36.440   11.137   5.8210   1.6658   5.7111   1.0903 -0.000000 0.000000 
1 1 1    0   17   16 o   3.2781   1.5926   16.242   12.240   0.0000   0.0000   16.242   12.240   3.2781   1.5926   3.2781   1.5926 -0.000000 0.000000 
1 1 1    0   17   17 o   2.0612   1.3351   0.0000   13.011   0.0000   0.0000   0.0000   13.011   2.0612   1.3351   2.0612   1.3351 -0.000000 0.000000 
1 1 1    0   17   18 o   19.779   0.5421  400.418   19.161  386.300   35.840  406.069   22.674   19.474   0.9249   20.083   0.5655 -0.000000 0.000000 
1 1 1    0   17   19 f   9.4130   0.8660   96.902   14.112   87.800   24.271  101.551   17.346   8.9173   1.4847   9.9088   0.8919 -0.000000 0.000000 
1 1 1    0   17   21 o   4.4840   1.8110   30.294   21.215   20.800   23.819   66.735   46.665   3.4941   2.0429   5.4739   2.9910 -0.000000 0.000000 
1 1 1    0   17   22 o   4.7024   1.4269   26.759   20.252   71.700   28.783 -17.3000   28.499   7.0014   2.3131   2.4034   1.6714 -0.000000 0.000000 
1 1 1    0   17   23 o   2.3761   1.6279  -9.2000   24.679  -9.2000   24.679   0.0000   0.0000   2.3761   1.6279   2.3761   1.6279 -0.000000 0.000000 
1 1 1    0   17   24 o   2.6369   1.2376  -5.6759   18.303   12.400   25.073 -26.3000   26.781   3.1291   1.9551   2.1447   1.5178 -0.000000 0.000000 
1 1 1    0   18    3 o   41.253   1.1053  1729.07   91.045   0.0000   0.0000  1729.07   91.045   41.253   1.1053   41.253   1.1053 -0.000000 0.000000 
1 1 1    0   18    4 f   6.5512   1.6642   51.380   18.854   0.0000   0.0000   51.380   18.854   6.5512   1.6642   6.5512   1.6642 -0.000000 0.000000 
1 1 1    0   18    5 o   53.858   3.4923  3320.52  372.547   0.0000   0.0000  3320.52  372.547   53.858   3.4923   53.858   3.4923 -0.000000 0.000000 
1 1 1    0   18    6 o   23.642   0.8357  565.494   39.404   0.0000   0.0000  565.494   39.404   23.642   0.8357   23.642   0.8357 -0.000000 0.000000 
1 1 1    0   18    7 o   4.3775   1.9025   28.446   17.242   0.0000   0.0000   28.446   17.242   4.3775   1.9025   4.3775   1.9025 -0.000000 0.000000 
1 1 1    0   18    8 o   14.530   0.6005  215.592   17.267  230.000   24.220  200.700   24.623   15.042   0.8105   14.019   0.8864 -0.000000 0.000000 
1 1 1    0   18    9 o   6.2716   0.7164   42.376   8.1593   44.300   12.718   41.031   10.637   6.3572   1.0987   6.1861   0.9195 -0.000000 0.000000 
1 1 1    0   18   10 o   50.330   0.7415  2573.66   74.434  2501.70  107.555  2639.80  103.116   49.628   1.0848   51.033   1.0112 -0.000000 0.000000 
1 1 1    0   18   11 o   5.7075   2.3146   47.049   25.876   0.0000   0.0000   47.049   25.876   5.7075   2.3146   5.7075   2.3146 -0.000000 0.000000 
1 1 1    0   18   12 o   16.002   0.5420  258.075   17.300   0.0000   0.0000  258.075   17.300   16.002   0.5420   16.002   0.5420 -0.000000 0.000000 
1 1 1    0   18   13 o   12.117   0.9122  150.700   21.817  150.700   21.817   0.0000   0.0000   12.117   0.9122   12.117   0.9122 -0.000000 0.000000 
1 1 1    0   18   14 o   4.1683   1.5653   24.074   12.193   0.0000   0.0000   24.074   12.193   4.1683   1.5653   4.1683   1.5653 -0.000000 0.000000 
1 1 1    0   18   15 o   2.2075   1.3755   3.3960   12.323   0.0000   0.0000   3.3960   12.323   2.2075   1.3755   2.2075   1.3755 -0.000000 0.000000 
1 1 1    0   18   16 o   4.9327   1.0446   37.202   9.9539   16.200   18.255   46.089   11.875   3.3218   1.8504   6.5435   0.9700 -0.000000 0.000000 
1 1 1    0   18   17 f   3.9117   1.2780   19.228   13.334   2.1000   18.160   39.262   19.640   2.5187   1.6105   5.3047   1.9848 -0.000000 0.000000 
1 1 1    0   18   18 o   1.8074   1.2122  -4.3905   12.290   0.0000   0.0000  -4.3905   12.290   1.8074   1.2122   1.8074   1.2122 -0.000000 0.000000 
1 1 1    0   18   20 o   3.9412   1.4416   24.888   16.454   8.1000   22.535   44.058   24.081   2.8307   1.8037   5.0517   2.2493 -0.000000 0.000000 
1 1 1    0   18   21 o   6.3250   1.8509   72.772   24.781   76.900   27.251   53.054   59.560   7.6476   2.0615   5.0024   3.0747 -0.000000 0.000000 
1 1 1    0   18   22 o   2.3435   1.6017  -8.6945   23.577   0.0000   0.0000  -8.6945   23.577   2.3435   1.6017   2.3435   1.6017 -0.000000 0.000000 
1 1 1    0   18   23 o   3.6304   1.6692   16.710   23.427   16.000   25.597   20.375   58.137   3.2716   2.0131   3.9891   2.6631 -0.000000 0.000000 
1 1 1    0   19    4 o   34.825   2.2729  1314.13  156.758   0.0000   0.0000  1314.13  156.758   34.825   2.2729   34.825   2.2729 -0.000000 0.000000 
1 1 1    0   19    6 o   63.344   1.1390  4073.70  144.186  4073.70  144.186   0.0000   0.0000   63.344   1.1390   63.344   1.1390 -0.000000 0.000000 
1 1 1    0   19    7 o   27.634   1.8991  804.268  103.823   0.0000   0.0000  804.268  103.823   27.634   1.8991   27.634   1.8991 -0.000000 0.000000 
1 1 1    0   19    8 o   2.5631   0.8692   9.5258   4.8604   9.7000   9.2253   9.4589   5.7184   2.5591   1.3508   2.5671   1.0942 -0.000000 0.000000 
1 1 1    0   19    9 o   17.405   0.9916  358.319   25.787  393.200   29.484  244.794   53.191   19.729   0.7497   15.081   1.8361 -0.000000 0.000000 
1 1 1    0   19   10 o   27.062   1.0001  734.440   41.123  723.800   45.293  784.386   98.130   26.761   0.8482   27.363   1.8114 -0.000000 0.000000 
1 1 1    0   19   11 o   3.7658   1.5204   20.171   11.179   0.0000   0.0000   20.171   11.179   3.7658   1.5204   3.7658   1.5204 -0.000000 0.000000 
1 1 1    0   19   12 o   4.2238   1.1413   21.549   8.3329   0.0000   0.0000   21.549   8.3329   4.2238   1.1413   4.2238   1.1413 -0.000000 0.000000 
1 1 1    0   19   13 o   19.229   0.5789  379.595   21.897  339.500   32.406  413.287   29.706   18.252   0.8926   20.206   0.7373 -0.000000 0.000000 
1 1 1    0   19   14 f   7.3105   0.7732   57.311   9.6112   58.900   17.264   56.597   11.570   7.2651   1.3163   7.3558   0.8117 -0.000000 0.000000 
1 1 1    0   19   15 o   14.436   0.6334  210.516   18.206   0.0000   0.0000  210.516   18.206   14.436   0.6334   14.436   0.6334 -0.000000 0.000000 
1 1 1    0   19   16 o   2.7332   1.6205   9.1152   15.365   0.0000   0.0000   9.1152   15.365   2.7332   1.6205   2.7332   1.6205 -0.000000 0.000000 
1 1 1    0   19   17 o   6.8198   1.6395   55.094   19.392   0.0000   0.0000   55.094   19.392   6.8198   1.6395   6.8198   1.6395 -0.000000 0.000000 
1 1 1    0   19   19 f   2.6573   1.2236   1.9042   16.051  -8.0000   22.377   12.400   23.035   2.2838   1.5607   3.0308   1.8850 -0.000000 0.000000 
1 1 1    0   19   20 o   7.0474   3.5048  105.418   59.846   0.0000   0.0000  105.418   59.846   7.0474   3.5048   7.0474   3.5048 -0.000000 0.000000 
1 1 1    0   19   21 o   6.1085   3.3702   92.032   59.906   0.0000   0.0000   92.032   59.906   6.1085   3.3702   6.1085   3.3702 -0.000000 0.000000 
1 1 1    0   19   22 o   3.7475   1.7803   6.7393   23.934  -2.0000   25.699   63.881   65.713   2.6027   1.7478   4.8923   3.1022 -0.000000 0.000000 
1 1 1    0   20    2 o   35.412   0.8367  1265.62   59.182   0.0000   0.0000  1265.62   59.182   35.412   0.8367   35.412   0.8367 -0.000000 0.000000 
1 1 1    0   20    3 o   16.634   1.4912  289.875   48.695   0.0000   0.0000  289.875   48.695   16.634   1.4912   16.634   1.4912 -0.000000 0.000000 
1 1 1    0   20    4 o   7.7992   1.5991   69.393   22.045   0.0000   0.0000   69.393   22.045   7.7992   1.5991   7.7992   1.5991 -0.000000 0.000000 
1 1 1    0   20    5 o   33.839   2.1656  1223.19  145.186   0.0000   0.0000  1223.19  145.186   33.839   2.1656   33.839   2.1656 -0.000000 0.000000 
1 1 1    0   20    6 o   10.675   0.8220  108.988   15.135   97.900   17.409  143.314   30.631   9.7246   0.9136   11.626   1.3668 -0.000000 0.000000 
1 1 1    0   20    8 o   18.326   0.5488  338.866   19.894  352.100   30.180  328.698   26.454   18.631   0.8135   18.021   0.7368 -0.000000 0.000000 
1 1 1    0   20    9 o   7.7648   1.2343   82.525   13.314   92.400   15.364   52.758   26.675   9.4596   0.8266   6.0700   2.3260 -0.000000 0.000000 
1 1 1    0   20   10 o   20.923   0.5554  447.271   22.877  409.200   34.233  477.992   30.752   20.084   0.8558   21.761   0.7083 -0.000000 0.000000 
1 1 1    0   20   11 f   8.9426   0.6084   86.043   9.4544   76.300   17.108   90.327   11.344   8.4697   1.0540   9.4155   0.6082 -0.000000 0.000000 
1 1 1    0   20   12 o   6.1888   1.0056   46.931   10.397   35.900   16.243   54.587   13.532   5.2286   1.7432   7.1490   1.0031 -0.000000 0.000000 
1 1 1    0   20   13 o   13.237   0.5638  179.215   13.585  179.100   24.597  179.266   16.296   13.174   0.9447   13.299   0.6157 -0.000000 0.000000 
1 1 1    0   20   14 o   4.5133   1.0544   22.952   9.8751   47.600   16.517   9.2409   12.319   6.3970   1.4841   2.6296   1.4981 -0.000000 0.000000 
1 1 1    0   20   15 o   24.387   0.5704  610.094   27.500  550.600   40.284  662.014   37.632   23.227   0.8699   25.547   0.7379 -0.000000 0.000000 
1 1 1    0   20   16 o   14.352   0.8662  210.802   24.656   0.0000   0.0000  210.802   24.656   14.352   0.8662   14.352   0.8662 -0.000000 0.000000 
1 1 1    0   20   17 o   2.8149   1.7457   8.0000   19.616   8.0000   19.616   0.0000   0.0000   2.8149   1.7457   2.8149   1.7457 -0.000000 0.000000 
1 1 1    0   20   19 f   4.0421   2.1774   28.600   24.401   28.600   24.401   0.0000   0.0000   4.0421   2.1774   4.0421   2.1774 -0.000000 0.000000 
1 1 1    0   20   20 o   2.7404   1.3339  -3.1390   18.629   0.9000   20.111 -27.5603   49.451   2.4625   1.6180   3.0183   2.1211 -0.000000 0.000000 
1 1 1    0   20   21 o   3.5924   2.4648   3.7403   57.041   0.0000   0.0000   3.7403   57.041   3.5924   2.4648   3.5924   2.4648 -0.000000 0.000000 
1 1 1    0   20   22 o   3.2034   1.4111   13.287   18.256   11.900   27.897   14.325   24.144   3.2062   2.0281   3.2005   1.9627 -0.000000 0.000000 
1 1 1    0   21    2 o   5.5547   1.6464   38.584   15.910   0.0000   0.0000   38.584   15.910   5.5547   1.6464   5.5547   1.6464 -0.000000 0.000000 
1 1 1    0   21    3 o   15.252   1.4506  243.220   43.329   0.0000   0.0000  243.220   43.329   15.252   1.4506   15.252   1.4506 -0.000000 0.000000 
1 1 1    0   21    5 o   37.678   0.8237  1436.70   62.006   0.0000   0.0000  1436.70   62.006   37.678   0.8237   37.678   0.8237 -0.000000 0.000000 
1 1 1    0   21    6 o   5.2444   1.1737   31.800   10.750   31.800   10.750   0.0000   0.0000   5.2444   1.1737   5.2444   1.1737 -0.000000 0.000000 
1 1 1    0   21    7 o   27.188   0.7464  745.700   40.515  745.700   40.515   0.0000   0.0000   27.188   0.7464   27.188   0.7464 -0.000000 0.000000 
1 1 1    0   21    8 o   35.070   0.5131  1244.02   35.778  1198.80   52.727  1282.61   48.708   34.460   0.7659   35.680   0.6831 -0.000000 0.000000 
1 1 1    0   21    9 o   6.9679   2.1039   62.995   25.571   0.0000   0.0000   62.995   25.571   6.9679   2.1039   6.9679   2.1039 -0.000000 0.000000 
1 1 1    0   21   10 o   6.5814   1.2133   72.368   13.440   86.800   15.280   23.033   28.252   9.1632   0.8506   3.9997   2.2727 -0.000000 0.000000 
1 1 1    0   21   11 o   40.704   2.5202  1864.45  203.363   0.0000   0.0000  1864.45  203.363   40.704   2.5202   40.704   2.5202 -0.000000 0.000000 
1 1 1    0   21   12 o   18.652   0.7726  351.923   28.708   0.0000   0.0000  351.923   28.708   18.652   0.7726   18.652   0.7726 -0.000000 0.000000 
1 1 1    0   21   13 o   15.494   1.0172  261.725   24.447  268.700   27.683  237.019   52.102   16.242   0.8577   14.747   1.8447 -0.000000 0.000000 
1 1 1    0   21   14 o   19.397   0.5921  387.188   22.555  346.700   33.612  420.352   30.421   18.426   0.9173   20.368   0.7491 -0.000000 0.000000 
1 1 1    0   21   15 o   29.593   0.7377  893.221   43.598   0.0000   0.0000  893.221   43.598   29.593   0.7377   29.593   0.7377 -0.000000 0.000000 
1 1 1    0   21   16 o   12.148   1.2246  144.399   22.919  127.600   25.425  217.234   52.941   10.856   1.2095   13.440   2.1297 -0.000000 0.000000 
1 1 1    0   21   17 o   5.4703   1.5079   45.453   15.875   38.100   21.270   54.700   23.852   4.8359   2.1132   6.1047   2.1515 -0.000000 0.000000 
1 1 1    0   21   18 o   3.0803   1.8803   12.800   21.934   12.800   21.934   0.0000   0.0000   3.0803   1.8803   3.0803   1.8803 -0.000000 0.000000 
1 1 1    0   21   19 o   5.5516   2.1636   48.180   22.922   0.0000   0.0000   48.180   22.922   5.5516   2.1636   5.5516   2.1636 -0.000000 0.000000 
1 1 1    0   21   20 o   2.4205   1.6352  -4.1194   23.138   0.0000   0.0000  -4.1194   23.138   2.4205   1.6352   2.4205   1.6352 -0.000000 0.000000 
1 1 1    0   21   21 f   4.8505   2.3730   42.446   27.251   0.0000   0.0000   42.446   27.251   4.8505   2.3730   4.8505   2.3730 -0.000000 0.000000 
1 1 1    0   22    2 o   39.626   0.7028  1581.00   55.656   0.0000   0.0000  1581.00   55.656   39.626   0.7028   39.626   0.7028 -0.000000 0.000000 
1 1 1    0   22    6 o   53.172   3.2663  3383.52  344.346   0.0000   0.0000  3383.52  344.346   53.172   3.2663   53.172   3.2663 -0.000000 0.000000 
1 1 1    0   22    7 o   28.219   0.7500  803.700   42.263  803.700   42.263   0.0000   0.0000   28.219   0.7500   28.219   0.7500 -0.000000 0.000000 
1 1 1    0   22    8 o   45.559   2.6829  2293.71  242.525   0.0000   0.0000  2293.71  242.525   45.559   2.6829   45.559   2.6829 -0.000000 0.000000 
1 1 1    0   22    9 f   3.0259   1.2111   12.423   9.9749   12.000   11.330   13.879   21.031   2.8159   1.4941   3.2358   1.9065 -0.000000 0.000000 
1 1 1    0   22   10 o   13.489   0.8999  170.378   20.459  153.900   23.137  229.439   43.804   12.235   0.9591   14.742   1.5229 -0.000000 0.000000 
1 1 1    0   22   11 o   12.659   0.6025  164.180   14.974  160.700   22.480  166.955   20.076   12.518   0.9089   12.801   0.7911 -0.000000 0.000000 
1 1 1    0   22   12 o   6.0765   1.1245   45.458   11.924   34.500   16.321   58.000   17.461   5.0046   1.7867   7.1484   1.3659 -0.000000 0.000000 
1 1 1    0   22   13 o   14.617   1.0982  231.212   24.844  233.600   28.131  222.746   52.963   15.092   0.9403   14.141   1.9848 -0.000000 0.000000 
1 1 1    0   22   14 o   11.796   2.3863  173.433   49.863   0.0000   0.0000  173.433   49.863   11.796   2.3863   11.796   2.3863 -0.000000 0.000000 
1 1 1    0   22   15 o   6.9765   1.9161   64.400   23.118   0.0000   0.0000   64.400   23.118   6.9765   1.9161   6.9765   1.9161 -0.000000 0.000000 
1 1 1    0   22   16 f   2.7827   1.2197   7.1320   13.936   13.800   18.962  -0.7000   20.551   3.0885   1.8147   2.4768   1.6303 -0.000000 0.000000 
1 1 1    0   22   17 o   6.6911   1.7843   71.371   20.332   69.900   22.245   78.842   50.123   7.4959   1.7020   5.8863   3.1366 -0.000000 0.000000 
1 1 1    0   22   18 o   3.9812   2.0772   28.500   21.626   28.500   21.626   0.0000   0.0000   3.9812   2.0772   3.9812   2.0772 -0.000000 0.000000 
1 1 1    0   22   20 o   4.8725   3.0345   52.266   59.906   0.0000   0.0000   52.266   59.906   4.8725   3.0345   4.8725   3.0345 -0.000000 0.000000 
1 1 1    0   23    3 o   23.367   1.6625  571.581   76.791   0.0000   0.0000  571.581   76.791   23.367   1.6625   23.367   1.6625 -0.000000 0.000000 
1 1 1    0   23    6 o   36.117   0.7021  1318.09   50.672   0.0000   0.0000  1318.09   50.672   36.117   0.7021   36.117   0.7021 -0.000000 0.000000 
1 1 1    0   23    7 o   47.084   1.3393  2143.68   64.777  2111.90   67.112  2576.79  247.758   45.766   0.7336   48.401   2.5761 -0.000000 0.000000 
1 1 1    0   23    8 o   10.259   0.9694  109.887   15.771  107.700   18.053  116.934   32.408   10.224   0.8989   10.295   1.7178 -0.000000 0.000000 
1 1 1    0   23    9 o   42.870   0.7338  1854.30   62.872  1854.30   62.872   0.0000   0.0000   42.870   0.7338   42.870   0.7338 -0.000000 0.000000 
1 1 1    0   23   10 o   14.988   0.9521  244.767   22.711  250.600   25.906  225.404   47.202   15.653   0.8329   14.323   1.7125 -0.000000 0.000000 
1 1 1    0   23   11 o   7.9931   1.1947   69.200   17.841   69.200   17.841   0.0000   0.0000   7.9931   1.1947   7.9931   1.1947 -0.000000 0.000000 
1 1 1    0   23   12 o   18.324   0.5792  350.403   20.778  304.700   30.832  388.430   28.124   17.151   0.9046   19.497   0.7235 -0.000000 0.000000 
1 1 1    0   23   13 o   2.4214   1.0696   4.8705   10.500   2.1000   13.861   8.6000   16.082   2.1833   1.4004   2.6594   1.6172 -0.000000 0.000000 
1 1 1    0   23   14 o   5.1895   2.8001   56.794   40.417   0.0000   0.0000   56.794   40.417   5.1895   2.8001   5.1895   2.8001 -0.000000 0.000000 
1 1 1    0   23   15 o   7.6460   1.8048   73.036   20.235   65.400   22.282  108.962   48.329   7.2487   1.7744   8.0432   3.1434 -0.000000 0.000000 
1 1 1    0   23   17 o   2.4225   1.1502  -3.7020   15.128  -9.0000   19.362   4.6000   24.237   2.0854   1.4321   2.7596   1.8001 -0.000000 0.000000 
1 1 1    0   24    3 o   24.272   1.6917  614.102   81.205   0.0000   0.0000  614.102   81.205   24.272   1.6917   24.272   1.6917 -0.000000 0.000000 
1 1 1    0   24    5 o   35.459   2.1421  1335.69  150.647   0.0000   0.0000  1335.69  150.647   35.459   2.1421   35.459   2.1421 -0.000000 0.000000 
1 1 1    0   24    6 o   41.081   2.4841  1875.77  202.390   0.0000   0.0000  1875.77  202.390   41.081   2.4841   41.081   2.4841 -0.000000 0.000000 
1 1 1    0   24    7 o   19.303   0.9101  399.254   27.162  405.200   30.399  375.706   60.496   19.960   0.7640   18.645   1.6521 -0.000000 0.000000 
1 1 1    0   24    8 o   25.623   0.9975  710.024   36.286  724.700   39.706  635.659   89.379   26.789   0.7424   24.456   1.8517 -0.000000 0.000000 
1 1 1    0   24    9 o   18.718   0.9548  384.560   27.655  394.600   31.112  346.768   60.363   19.668   0.7939   17.768   1.7367 -0.000000 0.000000 
1 1 1    0   24   11 o   10.946   1.0030  127.000   21.536  127.000   21.536   0.0000   0.0000   10.946   1.0030   10.946   1.0030 -0.000000 0.000000 
1 1 1    0   24   12 f   3.5167   1.5009   10.279   13.748   4.2000   14.853   46.656   36.332   2.3140   1.4705   4.7194   2.6170 -0.000000 0.000000 
1 1 1    0   24   13 o   18.976   0.8619  370.800   32.559   0.0000   0.0000  370.800   32.559   18.976   0.8619   18.976   0.8619 -0.000000 0.000000 
1 1 1    0   24   14 o   5.9559   1.8345   48.551   19.116   0.0000   0.0000   48.551   19.116   5.9559   1.8345   5.9559   1.8345 -0.000000 0.000000 
1 1 1    0   24   16 o   7.4631   3.2367  113.391   49.908   0.0000   0.0000  113.391   49.908   7.4631   3.2367   7.4631   3.2367 -0.000000 0.000000 
1 1 1    0   24   17 o   7.5003   1.6990   69.489   22.225   0.0000   0.0000   69.489   22.225   7.5003   1.6990   7.5003   1.6990 -0.000000 0.000000 
1 1 1    0   25    4 o   99.317   0.3643  9881.70   72.365   0.0000   0.0000  9881.70   72.365   99.317   0.3643   99.317   0.3643 -0.000000 0.000000 
1 1 1    0   25    5 o   12.165   1.5552  160.342   36.148   0.0000   0.0000  160.342   36.148   12.165   1.5552   12.165   1.5552 -0.000000 0.000000 
1 1 1    0   25    6 o   32.324   2.1794  1212.46  139.422   0.0000   0.0000  1212.46  139.422   32.324   2.1794   32.324   2.1794 -0.000000 0.000000 
1 1 1    0   25    8 f   3.4193   1.5765   18.100   11.854   18.100   11.854   0.0000   0.0000   3.4193   1.5765   3.4193   1.5765 -0.000000 0.000000 
1 1 1    0   25    9 o   22.216   0.5504  508.673   24.368  485.600   34.332  532.100   34.594   21.693   0.7937   22.738   0.7626 -0.000000 0.000000 
1 1 1    0   25   10 o   4.0751   1.0545   24.302   10.308   39.900   14.176   6.8000   15.015   5.6666   1.4469   2.4836   1.5346 -0.000000 0.000000 
1 1 1    0   25   11 o   18.847   0.5755  371.178   21.183  311.500   31.219  422.098   28.838   17.352   0.9052   20.342   0.7108 -0.000000 0.000000 
1 1 1    0   25   13 o   4.4308   2.0183   32.800   19.403   0.0000   0.0000   32.800   19.403   4.4308   2.0183   4.4308   2.0183 -0.000000 0.000000 
1 1 1    0   25   14 o   6.2187   1.8597   53.040   20.144   0.0000   0.0000   53.040   20.144   6.2187   1.8597   6.2187   1.8597 -0.000000 0.000000 
1 1 1    0   25   15 o   2.4310   1.5812   2.3000   18.508   2.3000   18.508   0.0000   0.0000   2.4310   1.5812   2.4310   1.5812 -0.000000 0.000000 
1 1 1    0   25   16 o   4.1993   1.5111   29.296   16.615   18.100   22.150   43.700   25.124   3.3483   1.9642   5.0504   2.2968 -0.000000 0.000000 
1 1 1    0   26    2 o   52.030   0.6546  2741.40   68.094   0.0000   0.0000  2741.40   68.094   52.030   0.6546   52.030   0.6546 -0.000000 0.000000 
1 1 1    0   26    7 o   10.690   1.7382  134.849   34.213   0.0000   0.0000  134.849   34.213   10.690   1.7382   10.690   1.7382 -0.000000 0.000000 
1 1 1    0   26    8 o   23.171   0.5132  545.799   23.593  532.706   31.554  562.400   35.530   22.877   0.6911   23.466   0.7589 -0.000000 0.000000 
1 1 1    0   26    9 o   10.998   1.0828  135.214   16.368  134.654   18.115  137.703   38.198   11.386   0.8048   10.609   2.0105 -0.000000 0.000000 
1 1 1    0   26   10 o   12.049   1.0442  138.139   20.695  115.500   23.185  226.880   45.902   10.238   1.1721   13.860   1.7285 -0.000000 0.000000 
1 1 1    0   26   11 o   3.5472   2.2424   17.816   34.048   0.0000   0.0000   17.816   34.048   3.5472   2.2424   3.5472   2.2424 -0.000000 0.000000 
1 1 1    0   26   12 f   9.1108   1.1737   92.500   20.411   92.500   20.411   0.0000   0.0000   9.1108   1.1737   9.1108   1.1737 -0.000000 0.000000 
1 1 1    0   26   13 o   7.0350   1.7724   63.600   21.567   0.0000   0.0000   63.600   21.567   7.0350   1.7724   7.0350   1.7724 -0.000000 0.000000 
1 1 1    0   26   14 o   3.5354   2.3510   7.4807   44.537   0.0000   0.0000   7.4807   44.537   3.5354   2.3510   3.5354   2.3510 -0.000000 0.000000 
1 1 1    0   27    3 o   58.058   0.4219  3390.30   48.982   0.0000   0.0000  3390.30   48.982   58.058   0.4219   58.058   0.4219 -0.000000 0.000000 
1 1 1    0   27    4 o   44.981   0.5847  2047.20   52.582   0.0000   0.0000  2047.20   52.582   44.981   0.5847   44.981   0.5847 -0.000000 0.000000 
1 1 1    0   27    8 o   14.731   1.6269  249.322   46.439  249.322   46.439   0.0000   0.0000   14.731   1.6269   14.731   1.6269 -0.000000 0.000000 
1 1 1    0   27    9 o   3.0443   1.5638   15.356   12.126   0.0000   0.0000   15.356   12.126   3.0443   1.5638   3.0443   1.5638 -0.000000 0.000000 
1 1 1    0   27   10 o   19.218   1.0050  400.158   28.710  392.700   31.638  434.961   68.341   19.420   0.8179   19.017   1.8362 -0.000000 0.000000 
1 1 1    0   27   11 o   6.3244   1.7488   57.472   18.064   52.300   19.997   80.417   42.116   6.2279   1.8456   6.4210   2.9711 -0.000000 0.000000 
1 1 1    0   27   12 o   4.9677   2.8099   51.774   42.928   0.0000   0.0000   51.774   42.928   4.9677   2.8099   4.9677   2.8099 -0.000000 0.000000 
1 1 1    0   28    6 o   11.633   1.8633  166.641   40.018   0.0000   0.0000  166.641   40.018   11.633   1.8633   11.633   1.8633 -0.000000 0.000000 
1 1 1    0   28    7 o   4.7553   1.6075   31.700   13.680   0.0000   0.0000   31.700   13.680   4.7553   1.6075   4.7553   1.6075 -0.000000 0.000000 
1 1 1    0   28    9 f   4.9929   1.7218   35.000   15.482   35.000   15.482   0.0000   0.0000   4.9929   1.7218   4.9929   1.7218 -0.000000 0.000000 
1 1 1    1    0    6 o  109.535   2.9255 12112.62  638.807 12196.15  903.017 12028.96  903.803  109.918   4.1208  109.151   4.1538 -0.000000 0.000000 
1 1 1    1    0    7 o  121.602   3.6428 15082.77  863.901 15468.52  1122.86 14523.20  1352.39  123.712   4.5522  119.493   5.6882 -0.000000 0.000000 
1 1 1    1    0    9 o   6.7030   0.6602   46.238   8.6531   46.238   8.6531   0.0000   0.0000   6.7030   0.6602   6.7030   0.6602 -0.000000 0.000000 
1 1 1    1    0   10 o   41.741   1.6131  1753.88  134.206  1753.88  134.206   0.0000   0.0000   41.741   1.6131   41.741   1.6131 -0.000000 0.000000 
1 1 1    1    0   11 f   46.311   1.4198  2180.80  127.957  2253.00  166.035  2075.20  200.798   47.314   1.7601   45.308   2.2282 -0.000000 0.000000 
1 1 1    1    0   12 o   14.045   0.8581  199.601   23.897  199.601   23.897   0.0000   0.0000   14.045   0.8581   14.045   0.8581 -0.000000 0.000000 
1 1 1    1    0   13 o   28.051   1.0196  809.552   55.276  863.521   71.908  731.600   86.421   29.266   1.2335   26.836   1.6238 -0.000000 0.000000 
1 1 1    1    0   14 o   9.6287   0.5685   92.150   10.013   87.733   11.995  102.300   18.184   9.2898   0.6530   9.9677   0.9308 -0.000000 0.000000 
1 1 1    1    0   15 o   27.818   0.7880  789.893   39.418  800.494   46.823  764.100   73.038   28.209   0.8316   27.427   1.3388 -0.000000 0.000000 
1 1 1    1    0   16 o   1.8710   0.8512   1.1296   6.6449   3.0572   7.5124  -5.8000   14.244   1.8180   1.1054   1.9239   1.2947 -0.000000 0.000000 
1 1 1    1    0   17 o   2.7627   1.3747   11.504   9.2099   11.504   9.2099   0.0000   0.0000   2.7627   1.3747   2.7627   1.3747 -0.000000 0.000000 
1 1 1    1    0   18 o   2.8178   0.9704   11.513   8.2282   18.303   9.5657  -7.8000   16.134   3.6415   1.3923   1.9940   1.3523 -0.000000 0.000000 
1 1 1    1    0   19 f   4.4864   1.1745   24.637   8.9766   20.796   10.509   35.000   17.263   3.9094   1.4482   5.0635   1.8494 -0.000000 0.000000 
1 1 1    1    0   20 o   5.7614   1.6813   43.792   16.689   56.302   37.016   40.600   18.698   5.9932   2.7848   5.5297   1.8847 -0.000000 0.000000 
1 1 1    1    0   21 o   6.2419   2.2470   53.500   25.685   53.500   25.685   0.0000   0.0000   6.2419   2.2470   6.2419   2.2470 -0.000000 0.000000 
1 1 1    1    0   22 o   3.2901   1.3588   11.983   14.972   3.7527   19.338   24.300   23.657   2.6463   1.6800   3.9340   2.1360 -0.000000 0.000000 
1 1 1    1    0   23 f   4.5111   1.4445   28.969   15.710   13.732   21.234   47.400   23.353   3.2422   1.9131   5.7800   2.1649 -0.000000 0.000000 
1 1 1    1    0   24 o   3.6190   1.3633   18.633   14.438   7.3645   20.375   30.000   20.463   2.8658   1.7781   4.3721   2.0669 -0.000000 0.000000 
1 1 1    1    0   25 o   5.1068   1.7473   35.003   16.028   35.003   16.028   0.0000   0.0000   5.1068   1.7473   5.1068   1.7473 -0.000000 0.000000 
1 1 1    1    0   26 o   1.9634   1.3758 -17.8503   20.357 -17.8503   20.357   0.0000   0.0000   1.9634   1.3758   1.9634   1.3758 -0.000000 0.000000 
1 1 1    1    0   27 o   2.3554   1.0945  -2.2407   14.067   9.2846   17.440 -23.7000   23.798   2.6966   1.6605   2.0141   1.4264 -0.000000 0.000000 
1 1 1    1    0   28 o   4.6731   2.2575   39.305   24.545   39.305   24.545   0.0000   0.0000   4.6731   2.2575   4.6731   2.2575 -0.000000 0.000000 
1 1 1    1    0   29 o   2.1078   1.4932 -24.7201   26.136 -24.7201   26.136   0.0000   0.0000   2.1078   1.4932   2.1078   1.4932 -0.000000 0.000000 
1 1 1    1    1    2 f   0.5331   0.2515  -0.8000   0.6990  -0.8000   0.6990   0.0000   0.0000   0.5331   0.2515  ?   ?       ?      ? 
1 1 1    1    1    4 o  110.481   2.8917 12319.35  585.203 12222.62  698.317 12547.50  1072.51  110.073   3.1721  110.889   4.8359 -0.8155518 5.783445 
1 1 1    1    1    5 f   25.894   0.6175  673.019   31.862  702.215   43.823  640.279   46.406   26.493   0.8271   25.296   0.9173 1.196735 1.235078 
1 1 1    1    1    6 o   93.526   1.8049  8776.16  337.530  8992.55  483.664  8570.72  471.256   94.649   2.5550   92.403   2.5500 2.245911 3.609813 
1 1 1    1    1    7 f   94.820   2.2071  8984.19  391.586  9239.27  692.793  8864.43  474.687   95.694   3.6198   93.946   2.5264 1.747215 4.414274 
1 1 1    1    1    8 o   44.416   0.9133  1975.13   81.130  1985.58  115.380  1964.90  114.100   44.532   1.2955   44.300   1.2878 0.2322350 1.826670 
1 1 1    1    1    9 o   52.666   1.1901  2803.39  122.396  2697.14  193.448  2874.31  158.054   51.803   1.8671   53.528   1.4764 -1.724754 2.380297 
1 1 1    1    1   10 o   38.782   1.0072  1501.06   74.768  1481.31   92.825  1537.54  126.163   38.440   1.2074   39.124   1.6123 -0.6845970 2.014316 
1 1 1    1    1   11 o   59.152   1.1874  3510.44  136.406  3500.06  173.206  3527.37  221.343   59.067   1.4662   59.238   1.8683 -0.1709900 2.374887 
1 1 1    1    1   12 o   39.107   0.8416  1533.27   65.799  1547.08   94.491  1520.26   91.681   39.277   1.2029   38.937   1.1773 0.3396530 1.683140 
1 1 1    1    1   13 o   28.047   0.7181  797.574   37.211  810.541   44.948  769.331   66.336   28.435   0.7904   27.659   1.1992 0.7765007 1.436229 
1 1 1    1    1   14 o   13.260   0.4860  181.518   11.796  163.998   20.992  189.602   14.260   12.767   0.8221   13.753   0.5184 -0.9855528 0.9719085 
1 1 1    1    1   15 o   24.605   0.5895  615.558   26.660  594.196   47.949  625.117   32.075   24.259   0.9883   24.951   0.6427 -0.6924782 1.178911 
1 1 1    1    1   16 o   5.4715   0.7663   30.260   8.3861   0.0000   0.0000   30.260   8.3861  ?   ?    5.4715   0.7663      ?      ? 
1 1 1    1    1   17 f   8.1183   0.6222   66.617   10.102   0.0000   0.0000   66.617   10.102  ?   ?    8.1183   0.6222      ?      ? 
1 1 1    1    1   18 o   2.5452   1.0731   1.0370   9.3368   0.0000   0.0000   1.0370   9.3368  ?   ?    2.5452   1.0731      ?      ? 
1 1 1    1    1   19 o   3.8703   0.9833   10.050   10.471   23.913   15.751  -0.9285   14.017   4.7697   1.4888   2.9710   1.2850 1.798699 1.966666 
1 1 1    1    1   20 o   2.5691   0.7801  -5.4730   8.0795   6.6379   11.205 -18.5871   11.660   3.1558   1.2305   1.9823   0.9593 1.173433 1.560275 
1 1 1    1    1   21 f   2.6593   0.7956  -0.1600   7.4743  -4.7922   10.401   4.7864   10.748   2.3449   1.0556   2.9737   1.1907 -0.6287796 1.591199 
1 1 1    1    1   22 o   5.1444   0.9505   28.716   9.9258   23.556   13.394   35.002   14.784   4.6490   1.3565   5.6398   1.3319 -0.9908032 1.901057 
1 1 1    1    1   23 o   4.1464   1.1644   12.421   14.423   9.6000   21.662   14.667   19.331   4.0812   1.6697   4.2117   1.6234 -0.1305318 2.328792 
1 1 1    1    1   24 o   5.6687   0.9246   35.171   10.367   44.862   15.152   26.641   14.215   6.4271   1.2234   4.9102   1.3866 1.516887 1.849199 
1 1 1    1    1   25 f   6.0909   1.4455   41.442   17.345   41.442   17.345   0.0000   0.0000   6.0909   1.4455  ?   ?       ?      ? 
1 1 1    1    1   26 o   3.4873   0.9936   8.0622   10.741   15.663   16.397   2.3488   14.216   3.9468   1.5015   3.0278   1.3018 0.9190705 1.987255 
1 1 1    1    1   27 o   6.5240   1.1077   54.235   14.353   45.401   19.772   64.076   20.870   5.8857   1.6259   7.1624   1.5047 -1.276771 2.215331 
1 1 1    1    1   28 o   4.2435   1.0806   18.449   13.120   35.977   18.676   1.3687   18.436   5.2570   1.6179   3.2299   1.4328 2.027061 2.161158 
1 1 1    1    1   29 o   3.4275   1.5013   5.4952   19.649   5.4952   19.649   0.0000   0.0000   3.4275   1.5013  ?   ?       ?      ? 
1 1 1    1    2    0 o   0.3153   0.2029   0.0000   0.2940   0.0000   0.0000   0.0000   0.2940   0.3153   0.2029   0.3153   0.2029 -0.000000 0.000000 
1 1 1    1    2    2 o   1.3913   0.5323   1.3000   2.0684   1.3000   2.0684   0.0000   0.0000   1.3913   0.5323  ?   ?       ?      ? 
1 1 1    1    2    4 o   72.990   1.4048  5341.42  205.050  5253.86  288.025  5431.40  291.985   72.383   1.9896   73.596   1.9837 -1.213425 2.809542 
1 1 1    1    2    5 o   96.386   2.0423  9310.96  384.458  9518.07  616.880  9179.43  491.610   97.198   3.1733   95.575   2.5719 1.622902 4.084656 
1 1 1    1    2    6 o   75.740   1.7331  5458.06  247.518  4929.36  297.535  6646.19  446.033   70.123   2.1215   81.357   2.7412 -11.23385 3.466281 
1 1 1    1    2    7 o   74.363   2.0532  5473.84  269.766  5372.10  313.527  5763.92  529.388   73.164   2.1426   75.562   3.5030 -2.397217 4.106333 
1 1 1    1    2    8 o   20.954   0.5964  439.178   24.992   0.0000   0.0000  439.178   24.992  ?   ?    20.954   0.5964      ?      ? 
1 1 1    1    2    9 f   60.422   1.4332  3666.26  167.063  3686.02  275.560  3654.78  210.073   60.508   2.2771   60.335   1.7409 0.1724091 2.866301 
1 1 1    1    2   10 f   41.046   0.9030  1689.33   74.110  1681.00  103.482  1698.11  106.185   40.943   1.2637   41.149   1.2903 -0.2053261 1.806040 
1 1 1    1    2   11 o   20.240   0.5577  410.680   22.474  417.317   30.504  402.800   33.238   20.420   0.7469   20.060   0.8285 0.3602219 1.115456 
1 1 1    1    2   12 f   44.161   0.8580  1956.27   74.636  1958.99  116.113  1954.35   97.430   44.175   1.3142   44.148   1.1035 0.2714157E-01 1.716054 
1 1 1    1    2   13 o   21.575   0.6231  457.341   24.129  445.611   28.258  488.916   46.361   21.089   0.6700   22.060   1.0508 -0.9703445 1.246210 
1 1 1    1    2   14 o   21.519   0.5961  464.493   24.921  459.543   31.605  472.629   40.522   21.384   0.7390   21.654   0.9357 -0.2701836 1.192290 
1 1 1    1    2   15 o   15.689   0.5424  247.040   16.470  245.016   20.782  250.457   27.007   15.615   0.6654   15.763   0.8567 -0.1475792 1.084761 
1 1 1    1    2   16 o   17.913   0.5079  323.511   17.485  326.066   29.108  322.069   21.871   17.945   0.8110   17.882   0.6115 0.6226349E-01 1.015750 
1 1 1    1    2   17 o   2.6789   0.7720   2.9816   6.6146  -1.3476   10.438   5.8866   8.5506   2.5279   1.1011   2.8299   1.0824 -0.3019421 1.544046 
1 1 1    1    2   18 o   6.1545   0.6400   38.581   7.8688   36.135   10.894   41.248   11.378   5.9496   0.9156   6.3595   0.8945 -0.4099088 1.280019 
1 1 1    1    2   19 o   4.0451   0.9661   13.183   10.212   27.100   14.980   1.1000   13.958   5.0195   1.4255   3.0708   1.3043 1.948715 1.932151 
1 1 1    1    2   20 o   3.7025   1.0914   7.9300   8.3482  -3.5435   31.083   8.8219   8.6666   4.2789   1.8809   3.1261   1.1075 1.152764 2.182746 
1 1 1    1    2   21 o   2.7385   1.1682   0.2967   11.288   0.2967   11.288   0.0000   0.0000   2.7385   1.1682  ?   ?       ?      ? 
1 1 1    1    2   22 o   4.1500   0.9860   17.277   10.870   26.700   13.048  -4.0976   19.653   4.9532   1.3005   3.3468   1.4822 1.606437 1.971919 
1 1 1    1    2   23 o   4.3617   1.0575   17.803   12.262   2.3409   18.466   30.000   16.400   3.5107   1.4958   5.2127   1.4953 -1.702001 2.115047 
1 1 1    1    2   24 o   3.7351   1.0289   4.7378   12.710 -15.2450   18.514   22.552   17.480   2.8303   1.3221   4.6399   1.5767 -1.809575 2.057706 
1 1 1    1    2   25 f   5.8209   1.1222   39.784   13.506   45.216   17.132   30.865   21.955   6.3736   1.3837   5.2683   1.7672 1.105344 2.244422 
1 1 1    1    2   26 o   3.9339   1.0844   14.858   12.301   15.344   16.982   14.322   17.843   3.9464   1.5214   3.9214   1.5457 0.2497053E-01 2.168854 
1 1 1    1    2   27 o   4.5111   1.0654   24.915   11.229   27.513   16.912   22.866   15.017   4.6811   1.5505   4.3410   1.4615 0.3401165 2.130754 
1 1 1    1    2   28 o   2.5140   1.2279 -28.4432   20.331   0.0000   0.0000 -28.4432   20.331  ?   ?    2.5140   1.2279      ?      ? 
1 1 1    1    2   29 o   2.7766   0.9418 -18.2848   14.826 -18.1773   22.960 -18.3617   19.417   2.9076   1.3914   2.6457   1.2696 0.2619076 1.883530 
1 1 1    1    3    0 o   0.5483   0.3400   0.2000   0.7438   0.0000   0.0000   0.2000   0.7438   0.5483   0.3400   0.5483   0.3400 -0.000000 0.000000 
1 1 1    1    3    2 f   1.8481   0.6349   3.1000   2.8347   3.1000   2.8347   0.0000   0.0000   1.8481   0.6349  ?   ?       ?      ? 
1 1 1    1    3    3 o   27.564   0.5797  757.592   31.754  782.367   48.020  738.342   42.330   27.962   0.8587   27.166   0.7791 0.7966690 1.159440 
1 1 1    1    3    5 o  117.408   3.0692 13968.04  720.675 14013.17  1015.50 13922.26  1022.91  117.608   4.3173  117.209   4.3636 0.3984528 6.138454 
1 1 1    1    3    6 o  110.614   2.1585 12296.20  477.283 11752.63  668.147 12862.59  682.027  108.112   3.0901  113.117   3.0147 -5.005013 4.317054 
1 1 1    1    3    7 o   53.690   1.0377  2885.89  111.124  2906.82  163.535  2867.94  151.466   53.868   1.5179   53.512   1.4152 0.3553467 2.075339 
1 1 1    1    3    8 o   32.329   0.8714  1030.94   53.607  1098.46   92.480  996.779   65.787   33.106   1.3967   31.552   1.0425 1.553791 1.742896 
1 1 1    1    3    9 o   89.471   3.1226  7084.34  327.047  9647.78  1135.72  6852.55  341.513   96.361   5.8931   82.582   2.0677 13.77899 6.245298 
1 1 1    1    3   10 o   48.947   1.4644  2383.48  139.452  2296.74  176.292  2528.50  227.948   47.803   1.8439   50.090   2.2754 -2.287636 2.928729 
1 1 1    1    3   11 o   71.551   1.2896  5132.10  181.598  5086.50  236.137  5198.12  284.100   71.190   1.6585   71.912   1.9753 -0.7220612 2.579265 
1 1 1    1    3   12 o   46.071   0.8937  2137.35   81.556  2179.56  108.703  2082.99  123.358   46.607   1.1662   45.536   1.3545 1.070992 1.787365 
1 1 1    1    3   13 o   15.302   0.5033  234.847   15.329  236.048   20.709  233.392   22.797   15.347   0.6747   15.257   0.7471 0.9034348E-01 1.006675 
1 1 1    1    3   14 o   18.496   0.6120  348.188   19.135  351.669   21.910  337.000   39.283   18.725   0.5850   18.267   1.0752 0.4579887 1.224080 
1 1 1    1    3   15 o   10.739   0.5736  111.005   10.106  107.302   11.316  125.600   22.464   10.340   0.5472   11.138   1.0084 -0.7985802 1.147286 
1 1 1    1    3   16 o   6.4255   0.9543   44.188   11.874   42.500   16.733   45.900   16.854   6.2948   1.3682   6.5563   1.3308 -0.2615147 1.908620 
1 1 1    1    3   17 o   6.8569   0.6146   47.977   8.4067   44.231   11.931   51.670   11.847   6.5853   0.9059   7.1286   0.8309 -0.5433598 1.229283 
1 1 1    1    3   18 o   6.4705   0.6107   42.505   7.8877   44.147   11.602   41.095   10.755   6.5840   0.8811   6.3569   0.8460 0.2271280 1.221470 
1 1 1    1    3   19 o   6.4984   1.2311   37.498   14.035   68.704   31.032   29.474   15.737   7.7810   1.9871   5.2157   1.4540 2.565366 2.462263 
1 1 1    1    3   20 o   5.4675   0.8114   35.790   10.378  -2.1008   16.302   61.609   13.457   3.1487   1.3736   7.7862   0.8641 -4.637515 1.622837 
1 1 1    1    3   21 o   3.2985   0.9171   5.8801   9.5064 -13.0989   17.898   13.339   11.220   2.8804   1.3298   3.7165   1.2632 -0.8360150 1.834115 
1 1 1    1    3   22 o   4.7951   1.1808   22.872   13.867   23.106   20.309   22.668   18.980   4.8337   1.6971   4.7565   1.6422 0.7719374E-01 2.361542 
1 1 1    1    3   23 f   4.3234   0.8921   17.639   9.2064   4.2909   12.534   33.279   13.567   3.1034   1.2699   5.5434   1.2532 -2.440000 1.784128 
1 1 1    1    3   24 o   5.0831   1.0207   28.082   11.432   39.147   15.961   16.427   16.381   5.9775   1.3650   4.1886   1.5180 1.788933 2.041498 
1 1 1    1    3   25 o   2.9521   0.9144  -1.3983   10.086  -2.6661   12.966   0.5442   16.050   2.7231   1.2051   3.1811   1.3755 -0.4579856 1.828725 
1 1 1    1    3   26 o   4.0763   1.1982   10.937   16.304   17.901   23.146   4.0798   22.969   4.3883   1.7507   3.7642   1.6365 0.6240678 2.396451 
1 1 1    1    3   27 o   5.1356   1.1965   34.969   16.550   48.683   19.720   2.3000   30.436   6.2726   1.5743   3.9986   1.8023 2.273919 2.393056 
1 1 1    1    3   28 f   5.4101   1.0832   37.232   13.635   57.114   19.256   17.240   19.309   6.7982   1.4598   4.0220   1.6007 2.776223 2.166438 
1 1 1    1    3   29 o   6.2176   1.4178   48.033   17.239   0.0000   0.0000   48.033   17.239  ?   ?    6.2176   1.4178      ?      ? 
1 1 1    1    4    0 o   0.4710   0.2963   0.1000   0.5866   0.0000   0.0000   0.1000   0.5866   0.4710   0.2963   0.4710   0.2963 -0.000000 0.000000 
1 1 1    1    4    3 o   73.491   1.9454  5428.15  285.872  5491.88  409.365  5367.48  399.388   73.909   2.7694   73.072   2.7328 0.8367310 3.890739 
1 1 1    1    4    5 o  115.051   2.3732 13314.13  545.909 13472.98  783.838 13164.51  760.742  115.711   3.3871  114.391   3.3252 1.319382 4.746464 
1 1 1    1    4    6 f   36.321   0.8960  1302.68   63.784  1235.33   81.488  1409.23  102.489   35.129   1.1598   37.513   1.3660 -2.383785 1.792004 
1 1 1    1    4    7 o   92.405   1.8372  8583.17  338.647  8573.40  496.902  8591.64  462.757   92.338   2.6907   92.471   2.5022 -0.1324692 3.674305 
1 1 1    1    4    8 o   12.917   0.4386  165.781   11.184  174.000   17.452  160.054   14.569   13.187   0.6617   12.648   0.5759 0.5385361 0.8772417 
1 1 1    1    4    9 o   78.297   2.8201  6079.34  308.878  6555.81  827.496  6002.21  332.942   79.385   5.2119   77.208   2.1561 2.177116 5.640269 
1 1 1    1    4   10 o   35.307   0.8984  1233.35   56.652  1285.33  109.097  1214.16   66.291   35.792   1.5240   34.822   0.9519 0.9700470 1.796852 
1 1 1    1    4   11 o   11.282   0.5687  129.102   11.564  131.389   13.722  123.500   21.478   11.460   0.5987   11.105   0.9670 0.3540411 1.137362 
1 1 1    1    4   12 o   15.723   0.4990  247.624   15.614  248.032   21.076  247.128   23.246   15.739   0.6696   15.708   0.7399 0.3092003E-01 0.9979098 
1 1 1    1    4   13 o   21.354   0.5506  460.745   22.955  472.602   29.637  442.966   36.291   21.709   0.6826   20.999   0.8641 0.7094593 1.101187 
1 1 1    1    4   14 o   15.387   0.4336  236.716   13.237  243.704   20.157  231.418   17.552   15.583   0.6467   15.191   0.5777 0.3924818 0.8671935 
1 1 1    1    4   15 o   11.314   0.4434  130.062   9.6557  134.123   12.215  123.298   15.765   11.560   0.5283   11.067   0.7122 0.4927521 0.8867784 
1 1 1    1    4   16 o   15.601   0.4413  245.834   13.455  249.303   17.345  240.593   21.319   15.751   0.5506   15.452   0.6899 0.2990055 0.8826510 
1 1 1    1    4   17 f   10.567   0.5411  112.319   11.435  112.319   11.435   0.0000   0.0000   10.567   0.5411  ?   ?       ?      ? 
1 1 1    1    4   18 o   9.1122   0.4894   84.192   8.8854   80.243   12.953   87.701   12.212   8.9047   0.7273   9.3197   0.6551 -0.4150085 0.9788644 
1 1 1    1    4   19 o   3.7908   0.8703   14.319   7.4420   16.659   11.755   12.754   9.6142   4.0196   1.2901   3.5620   1.1685 0.4576705 1.740646 
1 1 1    1    4   20 o   3.8708   0.9449   11.080   8.4093   6.1000   9.9424   23.597   15.762   2.9955   1.1615   4.7462   1.4906 -1.750742 1.889743 
1 1 1    1    4   21 o   4.1814   0.8946   15.884   9.3381   1.2722   13.182   30.602   13.230   3.0119   1.2727   5.3508   1.2575 -2.338939 1.789178 
1 1 1    1    4   22 o   4.8591   0.8715   23.490   9.2417   9.2965   12.323   41.736   13.972   3.4469   1.3040   6.2713   1.1565 -2.824325 1.742969 
1 1 1    1    4   23 o   3.8821   0.9751   11.275   10.103   23.339   15.212   1.7520   13.515   4.7044   1.4622   3.0599   1.2906 1.644561 1.950295 
1 1 1    1    4   24 o   4.7559   1.0785   19.111   11.373   10.774   13.732   37.322   20.295   3.6648   1.3787   5.8471   1.6588 -2.182261 2.156976 
1 1 1    1    4   25 o   6.9813   1.1137   48.528   13.417   70.300   27.862   41.955   15.309   7.7745   1.8234   6.1881   1.2792 1.586352 2.227427 
1 1 1    1    4   26 o   6.1167   1.0030   42.699   11.960   46.369   18.143   39.879   15.904   6.3290   1.4627   5.9043   1.3728 0.4246740 2.006010 
1 1 1    1    4   27 o   5.3652   1.2250   33.011   14.909   48.200   24.030   23.505   19.011   6.1657   1.8221   4.5647   1.6378 1.601004 2.449988 
1 1 1    1    4   28 o   3.9441   1.2084   8.8824   18.198  -4.8918   27.304   19.890   24.409   3.5639   1.6443   4.3244   1.7712 -0.7605560 2.416733 
1 1 1    1    4   29 o   3.8392   1.1551   5.1028   16.784   27.241   24.197 -15.4263   23.301   4.6478   1.8093   3.0305   1.4363 1.617249 2.310126 
1 1 1    1    5    2 o   60.695   1.7620  3712.00  213.104  3539.80  310.426  3865.48  293.071   59.345   2.6154   62.044   2.3618 -2.699028 3.524000 
1 1 1    1    5    4 o   64.028   1.6632  4123.89  211.552  4223.70  285.185  4001.76  315.460   64.904   2.1970   63.152   2.4976 1.752525 3.326382 
1 1 1    1    5    5 o   66.492   1.5951  4427.92  199.601  4463.62  347.627  4410.35  243.794   66.651   2.6078   66.332   1.8377 0.3194656 3.190256 
1 1 1    1    5    6 o   39.575   1.0398  1555.61   77.568  1607.31  135.492  1530.41   94.606   40.050   1.6915   39.100   1.2098 0.9502563 2.079637 
1 1 1    1    5    7 o   33.259   0.6797  1100.03   44.060  1139.85   71.327  1075.46   56.027   33.739   1.0570   32.780   0.8546 0.9589272 1.359305 
1 1 1    1    5    8 o   77.550   1.6948  6039.12  232.697  6083.08  450.284  6023.10  271.805   77.627   2.9003   77.474   1.7542 0.1523209 3.389537 
1 1 1    1    5    9 f   82.001   1.9581  6797.83  311.019  6775.24  393.453  6835.46  507.802   81.941   2.4008   82.061   3.0941 -0.1199799 3.916267 
1 1 1    1    5   10 o   79.374   1.8826  6372.40  296.157  6312.22  448.790  6418.81  394.164   78.985   2.8410   79.762   2.4709 -0.7774506 3.765148 
1 1 1    1    5   11 o   44.642   0.8878  2000.88   78.879  1985.88  117.265  2013.28  106.601   44.482   1.3181   44.803   1.1897 -0.3210220 1.775601 
1 1 1    1    5   12 o   8.2475   0.4260   67.691   6.9821   71.744   10.600   64.585   9.2797   8.4638   0.6262   8.0313   0.5777 0.4324427 0.8519779 
1 1 1    1    5   13 f   14.782   0.4268  219.990   12.548  210.723   18.530  227.838   17.053   14.490   0.6394   15.073   0.5657 -0.5827770 0.8536978 
1 1 1    1    5   14 o   13.354   0.4344  176.059   11.192  168.508   13.948  189.712   18.754   12.964   0.5380   13.744   0.6823 -0.7803316 0.8688405 
1 1 1    1    5   15 o   3.6441   0.7749   12.382   6.0787   19.278   10.009   8.3512   7.6515   4.2758   1.1468   3.0124   1.0425 1.263377 1.549839 
1 1 1    1    5   16 o   23.441   0.4665  548.919   21.025  536.196   26.191  571.976   35.257   23.087   0.5672   23.795   0.7408 -0.7080517 0.9330569 
1 1 1    1    5   17 o   3.7309   1.0883   5.8325   11.554   8.7602   23.508   4.9000   13.267   4.2350   1.7368   3.2269   1.3119 1.008167 2.176570 
1 1 1    1    5   18 o   4.0259   0.9644   15.206   8.6279   14.096   10.252   17.900   15.973   3.7356   1.2055   4.3161   1.5056 -0.5804751 1.928701 
1 1 1    1    5   19 o   4.9491   1.1192   25.905   12.527   23.700   17.359   28.300   18.095   4.7698   1.5705   5.1284   1.5949 -0.3585348 2.238332 
1 1 1    1    5   20 o   4.5126   0.9530   19.264   9.0163   13.626   11.050   30.498   15.597   3.7233   1.2537   5.3019   1.4356 -1.578582 1.905952 
1 1 1    1    5   21 o   4.6072   0.8482   22.607   7.9502   26.575   11.354   18.789   11.136   4.9894   1.1598   4.2250   1.2381 0.7644024 1.696437 
1 1 1    1    5   22 o   4.8548   1.0094   25.135   10.610   19.433   14.908   30.988   15.104   4.3728   1.4561   5.3369   1.3983 -0.9640889 2.018781 
1 1 1    1    5   23 o   5.1408   1.7281   27.414   20.996   27.414   20.996   0.0000   0.0000   5.1408   1.7281  ?   ?       ?      ? 
1 1 1    1    5   24 o   4.5643   0.9815   20.678   12.222 -12.6423   21.131   37.430   14.983   3.2137   1.4693   5.9150   1.3018 -2.701322 1.963068 
1 1 1    1    5   25 o   5.5292   1.1204   26.068   14.141   7.3478   17.631   59.833   23.678   3.7216   1.5126   7.3367   1.6533 -3.615135 2.240825 
1 1 1    1    5   26 o   3.2989   1.0589  -5.3093   14.611  -5.9481   24.426  -4.9534   18.233   3.5152   1.5965   3.0826   1.3917 0.4325740 2.117880 
1 1 1    1    5   27 o   7.9605   3.0672  116.639   68.987  116.639   68.987   0.0000   0.0000   7.9605   3.0672  ?   ?       ?      ? 
1 1 1    1    5   28 o   3.9667   1.1137   13.831   14.932 -15.1000   26.716   26.974   18.007   3.2800   1.5496   4.6534   1.6000 -1.373372 2.227379 
1 1 1    1    5   29 o   4.3917   1.1710   22.430   14.670   30.207   18.952   10.804   23.172   4.8780   1.6418   3.9055   1.6701 0.9724438 2.342004 
1 1 1    1    6    4 o   92.187   1.8989  8544.36  350.063  8625.37  499.743  8466.32  490.513   92.614   2.6980   91.761   2.6728 0.8530579 3.797752 
1 1 1    1    6    5 o   11.055   0.3856  122.188   8.3070  122.462   13.353  122.015   10.610   11.065   0.6034   11.045   0.4803 0.1966572E-01 0.7712281 
1 1 1    1    6    6 o   69.636   1.3594  4875.53  188.954  4755.70  273.864  4984.40  261.040   68.807   1.9901   70.464   1.8523 -1.656075 2.718720 
1 1 1    1    6    7 o   85.529   1.9368  7339.66  326.139  7145.67  422.909  7624.34  512.301   84.205   2.5112   86.853   2.9493 -2.647552 3.873521 
1 1 1    1    6    8 o   35.838   0.9978  1325.12   67.553  1171.20  112.558  1411.77   84.454   34.144   1.6483   37.533   1.1251 -3.389313 1.995652 
1 1 1    1    6    9 o   50.522   1.3798  2549.75  127.309  2525.41  151.444  2608.40  235.058   50.170   1.5093   50.874   2.3102 -0.7043953 2.759516 
1 1 1    1    6   10 o  115.915   3.6353 13940.99  842.417 13711.60  1170.83 14187.20  1213.01  114.968   5.0920  116.863   5.1899 -1.895210 7.270682 
1 1 1    1    6   11 o   40.333   1.1278  1651.04   84.439  1673.81  102.344  1602.50  149.434   40.825   1.2534   39.842   1.8754 0.9837303 2.255678 
1 1 1    1    6   12 o   18.207   0.4859  325.698   16.667  313.373   20.219  351.822   29.438   17.688   0.5716   18.727   0.7859 -1.039776 0.9718055 
1 1 1    1    6   13 f   28.246   0.7627  813.759   39.699  826.911   47.872  784.800   71.036   28.671   0.8348   27.822   1.2766 0.8492908 1.525363 
1 1 1    1    6   14 o   20.517   0.4297  422.619   17.600  419.826   24.144  425.786   25.710   20.448   0.5904   20.587   0.6244 -0.1396027 0.8593433 
1 1 1    1    6   15 o   9.4241   0.6229   88.044   10.737   85.072   12.722   95.400   20.016   9.1808   0.6928   9.6673   1.0353 -0.4865351 1.245705 
1 1 1    1    6   16 o   13.076   0.4191  173.532   10.895  163.221   16.011  182.423   14.867   12.704   0.6301   13.448   0.5528 -0.7438555 0.8382211 
1 1 1    1    6   17 o   6.6267   0.6772   36.668   7.8615   29.039   8.8772   64.400   16.925   5.3423   0.8308   7.9112   1.0697 -2.568849 1.354442 
1 1 1    1    6   18 o   7.9208   0.5104   63.459   8.0849   62.493   11.348   64.455   11.522   7.8596   0.7219   7.9821   0.7217 -0.1224527 1.020802 
1 1 1    1    6   19 o   4.1957   1.0661   14.987   11.916   23.900   16.681   5.7000   17.028   4.7888   1.5368   3.6025   1.4779 1.186307 2.132113 
1 1 1    1    6   20 o   5.1551   1.1440   28.425   13.006   30.276   16.510   25.400   21.112   5.2865   1.4949   5.0238   1.7322 0.2626472 2.288015 
1 1 1    1    6   21 f   4.0334   1.2055   8.0563   14.275   10.130   15.877  -0.6890   32.608   3.7195   1.4606   4.3473   1.9181 -0.6278038 2.410914 
1 1 1    1    6   22 o   3.0275   0.9423  -3.7609   10.952   2.4419   17.112  -8.0643   14.253   3.4053   1.4451   2.6497   1.2096 0.7556572 1.884547 
1 1 1    1    6   23 f   4.1362   0.9646   16.938   9.6692   24.825   13.746   9.2133   13.604   4.7661   1.3695   3.5063   1.3590 1.259786 1.929296 
1 1 1    1    6   24 o   4.3494   1.1851   14.379   13.700   13.531   16.449   16.300   24.751   4.0301   1.5104   4.6688   1.8265 -0.6387339 2.370106 
1 1 1    1    6   25 o   3.2284   0.9766  -5.7285   12.828 -32.5890   20.458   11.678   16.469   2.5823   1.2546   3.8745   1.4970 -1.292150 1.953210 
1 1 1    1    6   26 o   5.0509   1.3030   27.263   15.589   48.600   30.114   19.451   18.220   5.8883   2.0665   4.2135   1.5876 1.674783 2.605935 
1 1 1    1    6   27 o   4.1717   1.1443   12.701   13.322   31.681   23.293   3.4731   16.241   5.0906   1.8144   3.2528   1.3948 1.837842 2.288522 
1 1 1    1    6   28 o   5.4791   1.2912   41.717   16.935   49.183   23.264   33.300   24.701   5.9858   1.7983   4.9725   1.8534 1.013252 2.582449 
1 1 1    1    6   29 o   4.9485   1.0717   32.881   13.232   6.5211   24.746   43.434   15.658   3.8353   1.6823   6.0618   1.3282 -2.226489 2.143418 
1 1 1    1    7    0 o   0.1493   0.1077  -0.3000   0.1627   0.0000   0.0000  -0.3000   0.1627   0.1493   0.1077   0.1493   0.1077 -0.000000 0.000000 
1 1 1    1    7    2 f   41.465   1.2364  1727.49   99.649  1706.28  160.654  1740.75  127.041   41.245   1.9476   41.684   1.5239 -0.4387932 2.472867 
1 1 1    1    7    3 o   15.741   0.5670  247.456   17.704  251.315   26.908  244.511   23.508   15.849   0.8489   15.633   0.7519 0.2151079 1.133987 
1 1 1    1    7    4 o   89.175   1.6237  7958.76  281.438  8094.59  456.975  7875.76  357.223   89.744   2.5460   88.606   2.0158 1.138374 3.247396 
1 1 1    1    7    5 o   43.037   0.8962  1856.66   76.910  1845.41  113.037  1866.35  104.947   42.912   1.3171   43.162   1.2157 -0.2496681 1.792398 
1 1 1    1    7    6 o   43.673   0.8701  1910.91   74.175  1910.25  118.564  1911.33   95.080   43.658   1.3579   43.687   1.0882 -0.2980804E-01 1.740110 
1 1 1    1    7    7 o   61.239   1.4276  3777.23  164.575  3767.07  285.602  3782.28  201.369   61.110   2.3368   61.368   1.6407 -0.2579269 2.855212 
1 1 1    1    7    8 f   69.398   1.5568  4815.21  190.204  4920.83  372.628  4778.00  221.189   69.798   2.6693   68.998   1.6029 0.8000107 3.113611 
1 1 1    1    7    9 f   7.3721   0.6890   44.924   8.0313   71.165   20.068   39.919   8.7637   8.4280   1.1906   6.3162   0.6938 2.111867 1.377948 
1 1 1    1    7   10 o   51.857   1.4292  2749.44  142.566  2582.20  232.355  2850.41  180.545   50.504   2.3004   53.210   1.6965 -2.706654 2.858301 
1 1 1    1    7   11 o   34.258   0.7509  1181.71   50.448  1193.03   65.402  1165.09   79.271   34.477   0.9485   34.040   1.1644 0.4374466 1.501803 
1 1 1    1    7   12 o   44.209   0.6832  1971.53   60.304  1994.63   83.126  1945.86   87.616   44.494   0.9341   43.924   0.9974 0.5703163 1.366494 
1 1 1    1    7   13 o   30.604   0.5854  944.131   35.573  927.061   53.364  957.782   47.723   30.343   0.8794   30.865   0.7731 -0.5227966 1.170861 
1 1 1    1    7   14 o   36.921   0.6417  1379.26   47.352  1345.39   67.630  1411.83   66.322   36.467   0.9273   37.375   0.8872 -0.9078560 1.283368 
1 1 1    1    7   15 o   4.0080   0.6698   17.128   5.3095   19.798   7.2669   14.071   7.7764   4.3489   0.8659   3.6671   1.0221 0.6818109 1.339566 
1 1 1    1    7   16 o   10.874   0.4375  119.154   9.1429  119.133   11.447  119.189   15.194   10.884   0.5259   10.864   0.6993 0.2069855E-01 0.8749691 
1 1 1    1    7   17 f   9.5599   0.5202   93.128   9.8786  101.068   13.625   84.330   14.343   10.001   0.6812   9.1192   0.7864 0.8814192 1.040446 
1 1 1    1    7   18 o   5.5997   0.9906   44.402   9.6069  -3.2482   30.033   49.833   10.140   4.1876   1.8446   7.0118   0.7230 -2.824136 1.981243 
1 1 1    1    7   19 f   4.2159   0.9728   17.823   8.8425   16.800   16.787   18.216   10.403   4.2793   1.5387   4.1525   1.1908 0.1267276 1.945648 
1 1 1    1    7   20 o   9.1897   0.5621   87.456   9.8864   78.342   16.058   93.019   12.546   8.7765   0.9148   9.6029   0.6532 -0.8264074 1.124111 
1 1 1    1    7   21 o   5.6848   0.9896   33.029   11.248   22.300   14.378   49.949   18.056   4.5848   1.4210   6.7848   1.3776 -2.200007 1.979196 
1 1 1    1    7   22 f   3.6675   1.0084   9.2000   10.974   15.517   14.868   1.6388   16.266   4.0434   1.4487   3.2917   1.4032 0.7517188 2.016842 
1 1 1    1    7   23 o   4.8382   1.1072   24.094   11.407   22.095   13.540   28.979   21.170   4.5133   1.3756   5.1631   1.7353 -0.6497831 2.214377 
1 1 1    1    7   24 o   5.2984   1.4018   21.420   14.363   17.990   15.338   45.868   40.951   4.2246   1.4753   6.3721   2.3841 -2.147496 2.803663 
1 1 1    1    7   25 o   3.2069   1.0275 -10.1233   15.015 -28.0555   21.516   6.9000   20.963   2.6832   1.2996   3.7305   1.5917 -1.047316 2.054919 
1 1 1    1    7   26 f   6.2870   1.6702   67.948   27.407   75.102   54.276   65.500   31.752   6.0908   2.5786   6.4832   2.1234 -0.3923774 3.340378 
1 1 1    1    7   27 o   4.5909   1.8964   23.300   28.287   0.0000   0.0000   23.300   28.287  ?   ?    4.5909   1.8964      ?      ? 
1 1 1    1    7   28 o   3.1294   1.0583 -14.8380   16.404 -17.2127   19.318  -8.7000   31.059   2.6716   1.2779   3.5872   1.6874 -0.9155612 2.116676 
1 1 1    1    7   29 o   3.2203   1.0428 -10.2651   16.022 -30.9000   24.092   6.1000   21.455   2.7859   1.3554   3.6546   1.5852 -0.8686948 2.085661 
1 1 1    1    8    2 f   44.421   1.3055  1989.03  114.568  2047.24  151.934  1912.30  174.432   45.190   1.6811   43.653   1.9980 1.537209 2.611091 
1 1 1    1    8    4 f   72.452   1.8468  5305.16  265.534  5271.52  400.487  5331.55  354.711   72.201   2.7734   72.703   2.4395 -0.5012360 3.693604 
1 1 1    1    8    5 o   52.796   1.4637  2075.84  109.290  1835.43  116.008  3973.02  325.884   42.798   1.3553   62.795   2.5948 -19.99682 2.927468 
1 1 1    1    8    6 o   47.040   0.8528  2212.85   77.813  2240.63  126.900  2196.11   98.504   47.262   1.3425   46.818   1.0520 0.4438362 1.705597 
1 1 1    1    8    7 o   42.898   1.0309  1821.06   86.732  1727.49  110.959  1968.02  139.060   41.511   1.3365   44.285   1.5701 -2.774513 2.061875 
1 1 1    1    8    8 o   36.603   1.1812  1324.87   83.553  1270.87  104.418  1420.98  139.311   35.598   1.4666   37.609   1.8521 -2.011425 2.362465 
1 1 1    1    8    9 o   70.191   1.8634  4984.96  239.127  4965.08  285.223  5032.00  438.701   70.160   2.0327   70.222   3.1237 -0.6190491E-01 3.726797 
1 1 1    1    8   10 o   3.5197   0.6572   11.443   4.9968   20.815   7.8502   5.0593   6.4786   4.4758   0.9080   2.5635   0.9504 1.912247 1.314455 
1 1 1    1    8   11 o   39.024   0.8213  1518.71   60.831  1482.75   74.617  1589.99  105.039   38.392   0.9718   39.656   1.3244 -1.263653 1.642658 
1 1 1    1    8   12 o   11.416   0.4033  130.624   9.1509  131.269   13.753  130.112   12.258   11.440   0.6011   11.393   0.5380 0.4710865E-01 0.8066874 
1 1 1    1    8   13 o   13.758   0.4402  192.145   11.716  198.440   14.934  182.067   18.894   14.063   0.5310   13.453   0.7022 0.6099243 0.8803669 
1 1 1    1    8   14 o   2.5783   0.7334   3.0568   5.9438   6.9337   6.9500  -7.5000   11.468   2.7947   0.9916   2.3619   1.0808 0.4328072 1.466791 
1 1 1    1    8   15 o   11.564   0.4238  135.305   9.7323  133.031   14.591  137.127   13.063   11.469   0.6361   11.659   0.5602 -0.1899185 0.8476053 
1 1 1    1    8   16 f   13.796   0.5520  193.764   12.640  194.214   14.343  192.200   26.741   13.890   0.5163   13.701   0.9759 0.1884441 1.104040 
1 1 1    1    8   17 o   4.6048   0.9045   23.690   8.5505   27.155   10.319   16.100   15.273   5.0602   1.0539   4.1494   1.4702 0.9107928 1.808919 
1 1 1    1    8   18 o   5.7297   0.7843   34.860   8.6575   32.875   11.966   37.039   12.541   5.5530   1.1162   5.9063   1.1022 -0.3532872 1.568669 
1 1 1    1    8   19 o   5.9559   0.8628   34.401   9.2664   48.500   17.338   28.764   10.964   6.7141   1.3381   5.1977   1.0895 1.516354 1.725563 
1 1 1    1    8   20 o   7.3563   1.0329   57.993   14.544   56.562   19.244   59.900   22.209   7.2748   1.3730   7.4377   1.5435 -0.1629100 2.065815 
1 1 1    1    8   21 o   4.2496   1.2220   19.183   10.941   19.183   10.941   0.0000   0.0000   4.2496   1.2220  ?   ?       ?      ? 
1 1 1    1    8   22 o   6.8693   1.0822   48.790   15.652   21.596   20.887   83.615   23.637   4.7756   1.7164   8.9629   1.3186 -4.187279 2.164419 
1 1 1    1    8   23 o   5.4600   1.1504   33.401   13.623   20.200   24.304   39.450   16.451   4.8720   1.8340   6.0480   1.3893 -1.176033 2.300769 
1 1 1    1    8   24 o   4.4077   1.3193   13.230   14.778 -29.1352   51.560   17.022   15.425   4.6607   2.1865   4.1548   1.4769 0.5059538 2.638601 
1 1 1    1    8   25 o   3.6419   1.0992   5.0557   13.853   4.3230   17.742   6.2000   22.172   3.4517   1.4684   3.8320   1.6361 -0.3803225 2.198361 
1 1 1    1    8   26 o   4.1147   1.2521   12.870   15.562 -49.4117   53.758   18.567   16.258   4.0895   1.9973   4.1398   1.5105 -0.5031633E-01 2.504118 
1 1 1    1    8   27 o   3.4811   1.0573  -2.0458   13.060   24.767   22.994 -14.8140   15.868   4.5046   1.7610   2.4576   1.1706 2.047000 2.114558 
1 1 1    1    8   28 o   4.5636   1.0201   23.076   12.816   46.496   17.908  -1.5093   18.348   6.0456   1.4906   3.0816   1.3932 2.964009 2.040267 
1 1 1    1    9    2 f   82.845   3.6252  6969.60  600.668   0.0000   0.0000  6969.60  600.668  ?   ?    82.845   3.6252      ?      ? 
1 1 1    1    9    3 o  108.457   4.7571 12065.40  1031.89   0.0000   0.0000 12065.40  1031.89  ?   ?   108.457   4.7571      ?      ? 
1 1 1    1    9    4 o   19.806   0.4991  392.942   19.724  386.958   28.762  398.254   27.099   19.663   0.7314   19.949   0.6792 -0.2860813 0.9981223 
1 1 1    1    9    5 o   58.246   1.1602  3409.74  134.985  3329.78  194.390  3484.20  187.586   57.579   1.6880   58.913   1.5921 -1.334103 2.320367 
1 1 1    1    9    6 o   42.601   1.6667  1667.27  109.325  2094.58  270.525  1583.87  119.519   45.470   2.9748   39.731   1.5041 5.738728 3.333378 
1 1 1    1    9    7 o   30.890   0.6746  955.784   41.584  948.447   60.771  962.245   57.025   30.777   0.9873   31.003   0.9197 -0.2257061 1.349263 
1 1 1    1    9    8 o   37.466   1.0964  1410.63   82.148  1391.88  115.245  1430.00  117.128   37.213   1.5484   37.719   1.5526 -0.5056114 2.192806 
1 1 1    1    9    9 f   7.7968   0.5350   60.716   7.9315   60.307   9.7843   61.500   13.545   7.7608   0.6304   7.8327   0.8646 -0.7192993E-01 1.070032 
1 1 1    1    9   10 o   6.2966   0.4709   39.505   5.9048   37.295   7.9191   42.273   8.8615   6.0998   0.6491   6.4933   0.6824 -0.3935680 0.9417926 
1 1 1    1    9   11 o   8.5633   0.5681   78.195   8.7160   85.063   10.524   63.200   15.551   9.2099   0.5714   7.9167   0.9822 1.293197 1.136273 
1 1 1    1    9   12 f   12.487   0.5989  156.505   14.956  156.505   14.956   0.0000   0.0000   12.487   0.5989  ?   ?       ?      ? 
1 1 1    1    9   13 f   24.910   0.6526  624.532   32.513  624.532   32.513   0.0000   0.0000   24.910   0.6526  ?   ?       ?      ? 
1 1 1    1    9   14 o   9.5120   0.4340   91.941   8.0417   95.299   10.377   86.892   12.724   9.7389   0.5327   9.2850   0.6852 0.4538822 0.8679430 
1 1 1    1    9   15 f   22.485   0.3860  507.210   17.323  487.525   23.612  530.158   25.494   22.016   0.5363   22.954   0.5553 -0.9376392 0.7719917 
1 1 1    1    9   16 o   9.9317   0.4557   98.804   8.6919   96.871   10.822  102.317   14.589   9.8083   0.5517   10.055   0.7255 -0.2467670 0.9113980 
1 1 1    1    9   17 o   2.3288   0.6778  -2.5923   6.1623   7.3287   7.8418 -18.6104   9.9642   2.9062   1.0507   1.7515   0.8563 1.154683 1.355506 
1 1 1    1    9   18 o   5.0951   0.9529   27.985   9.4361   28.625   11.407   26.600   16.793   5.1828   1.1322   5.0073   1.5331 0.1755290 1.905796 
1 1 1    1    9   19 o   2.5836   0.7364   1.3855   6.3921   7.9346   8.5718  -6.8183   9.5938   3.0318   1.0982   2.1353   0.9813 0.8965344 1.472764 
1 1 1    1    9   20 o   5.8233   0.9538   39.504   10.516   44.139   12.588   28.800   19.130   6.5316   0.9637   5.1151   1.6462 1.416422 1.907539 
1 1 1    1    9   21 o   4.5661   1.0142   22.270   10.946   11.268   16.552   30.820   14.591   3.8453   1.4966   5.2869   1.3691 -1.441619 2.028352 
1 1 1    1    9   22 o   6.9041   1.7350   54.500   23.929   0.0000   0.0000   54.500   23.929  ?   ?    6.9041   1.7350      ?      ? 
1 1 1    1    9   23 o   5.8542   1.4807   20.197   15.762   66.637   45.275   13.792   16.814   7.6349   2.5373   4.0736   1.5270 3.561363 2.961356 
1 1 1    1    9   24 o   2.9805   0.9843 -19.2027   14.189  -7.9175   22.364 -26.8065   18.358   3.4439   1.5493   2.5170   1.2146 0.9268942 1.968617 
1 1 1    1    9   25 o   2.7551   0.9124 -12.6662   12.591 -13.6820   17.430 -11.5574   18.210   2.6873   1.2641   2.8229   1.3162 -0.1356018 1.824891 
1 1 1    1    9   26 o   2.9555   0.9664 -10.4690   13.540 -17.6662   20.580  -4.9759   17.979   2.8643   1.3553   3.0466   1.3781 -0.1822977 1.932859 
1 1 1    1    9   27 o   4.3694   1.2338   20.326   15.830   16.086   19.980   27.475   25.945   4.0172   1.6181   4.7216   1.8630 -0.7043467 2.467582 
1 1 1    1    9   28 o   3.6997   1.1922  -1.0658   19.426   0.9000   26.118  -3.5000   29.064   3.6898   1.6657   3.7096   1.7060 -0.1982927E-01 2.384311 
1 1 1    1   10    2 o   56.152   2.2179  3178.06  249.086   0.0000   0.0000  3178.06  249.086  ?   ?    56.152   2.2179      ?      ? 
1 1 1    1   10    3 o   19.923   0.6913  396.172   27.502  424.487   40.242  371.358   37.672   20.589   0.9773   19.257   0.9781 1.331553 1.382668 
1 1 1    1   10    4 o   20.548   0.6619  422.904   26.949  421.884   40.986  423.681   35.767   20.525   0.9985   20.572   0.8693 -0.4730797E-01 1.323862 
1 1 1    1   10    5 o   70.819   1.5805  5024.57  220.405  4904.86  286.021  5199.57  345.827   69.826   2.0481   71.812   2.4079 -1.985718 3.161080 
1 1 1    1   10    6 o   58.924   1.3207  3505.87  138.018  3456.05  264.953  3524.42  161.689   58.564   2.2621   59.284   1.3637 -0.7203102 2.641327 
1 1 1    1   10    7 o   13.362   0.4094  178.701   10.673  178.553   17.085  178.796   13.669   13.356   0.6396   13.367   0.5113 -0.1143169E-01 0.8188426 
1 1 1    1   10    8 o   46.976   1.7637  2174.88  116.826  2142.85  126.060  2369.79  310.974   46.142   1.3660   47.811   3.2521 -1.669262 3.527356 
1 1 1    1   10    9 o   30.598   0.7451  942.137   45.566  942.014   63.257  942.271   65.691   30.600   1.0336   30.597   1.0735 0.3076553E-02 1.490233 
1 1 1    1   10   10 o   21.907   0.7061  482.027   30.937  482.027   30.937   0.0000   0.0000   21.907   0.7061  ?   ?       ?      ? 
1 1 1    1   10   11 o   28.715   0.6216  830.329   35.648  826.622   49.086  834.466   51.854   28.652   0.8566   28.777   0.9010 -0.1251278 1.243166 
1 1 1    1   10   12 o   16.941   0.4503  286.475   14.729  280.733   18.468  296.513   24.416   16.720   0.5522   17.161   0.7114 -0.4401474 0.9005904 
1 1 1    1   10   13 o   4.9756   0.4994   24.939   4.9674   24.300   6.8954   25.628   7.1622   4.9096   0.7022   5.0415   0.7103 -0.1318789 0.9988481 
1 1 1    1   10   14 f   5.0818   0.8066   30.459   8.0446   38.228   9.9388   15.700   13.699   6.1338   0.8102   4.0298   1.3950 2.103975 1.613164 
1 1 1    1   10   15 o   15.462   0.3675  240.514   11.361  232.758   15.820  248.775   16.326   15.205   0.5202   15.720   0.5193 -0.5146542 0.7350417 
1 1 1    1   10   16 o   9.0973   0.4618   83.358   8.3083   84.774   12.788   82.324   10.929   9.1579   0.6982   9.0367   0.6047 0.1212225 0.9236619 
1 1 1    1   10   17 o   3.1844   0.9231   3.6568   9.6097   8.6000   13.050  -2.2000   14.204   3.4484   1.3325   2.9203   1.2779 0.5280282 1.846236 
1 1 1    1   10   18 o   6.0708   2.1835   37.600   33.807   37.600   33.807   0.0000   0.0000   6.0708   2.1835  ?   ?       ?      ? 
1 1 1    1   10   19 o   5.6924   0.9625   38.323   11.185   17.600   19.483   48.511   13.661   4.4854   1.6509   6.8995   0.9900 -2.414088 1.924996 
1 1 1    1   10   20 o   7.4023   0.6437   55.527   9.4561   66.009   13.925   46.558   12.882   8.0537   0.8645   6.7510   0.9541 1.302690 1.287480 
1 1 1    1   10   21 o   4.6398   1.1466   20.585   13.617   28.805   18.346   10.500   20.320   5.1839   1.6049   4.0957   1.6381 1.088263 2.293297 
1 1 1    1   10   22 o   4.3277   1.7449   12.000   23.258   0.0000   0.0000   12.000   23.258  ?   ?    4.3277   1.7449      ?      ? 
1 1 1    1   10   23 o   3.2773   1.0692  -1.8846   11.854 -63.0934   41.330   3.6020   12.374   3.5444   1.7353   3.0102   1.2497 0.5341964 2.138469 
1 1 1    1   10   24 o   5.5310   1.4022   36.744   15.600   37.010   48.405   36.713   16.480   5.5325   2.3904   5.5295   1.4663 0.3032207E-02 2.804303 
1 1 1    1   10   25 f   4.2437   1.2093   12.679   12.904   42.200   29.612   5.7593   14.337   5.3417   2.0212   3.1456   1.3281 2.196073 2.418554 
1 1 1    1   10   26 o   3.5211   1.1866  -1.9096   14.181 -33.0723   51.464   0.6511   14.753   4.0894   1.9875   2.9527   1.2969 1.136667 2.373250 
1 1 1    1   10   27 o   3.6748   1.0609   9.9329   12.308   22.537   19.793   1.9861   15.716   4.3038   1.6467   3.0457   1.3382 1.258090 2.121864 
1 1 1    1   10   28 o   5.7522   1.7132   29.567   18.590  114.769   75.798   24.114   19.176   7.0018   3.0081   4.5026   1.6408 2.499179 3.426483 
1 1 1    1   11    1 f   27.473   2.0984  759.680  115.301   0.0000   0.0000  759.680  115.301  ?   ?    27.473   2.0984      ?      ? 
1 1 1    1   11    2 f   60.432   1.7698  3668.15  213.905   0.0000   0.0000  3668.15  213.905  ?   ?    60.432   1.7698      ?      ? 
1 1 1    1   11    3 o   45.696   1.7103  2096.18  156.303   0.0000   0.0000  2096.18  156.303  ?   ?    45.696   1.7103      ?      ? 
1 1 1    1   11    4 o   95.558   2.6024  9384.38  483.892  9050.80  771.680  9600.54  621.195   93.906   4.1088   97.211   3.1951 -3.304527 5.204875 
1 1 1    1   11    5 o   46.751   1.5087  2208.24  141.066  2210.20  199.787  2206.30  199.208   46.771   2.1358   46.731   2.1314 0.4030609E-01 3.017392 
1 1 1    1   11    6 o   45.534   1.2913  2092.84  117.590  2095.15  165.445  2090.48  167.162   45.562   1.8156   45.506   1.8367 0.5566788E-01 2.582622 
1 1 1    1   11    7 o   23.642   1.0292  585.861   29.379  536.540   89.916  591.756   31.085   22.979   1.9565   24.305   0.6395 -1.325911 2.058305 
1 1 1    1   11    8 o   25.178   0.6320  639.400   30.017  631.027   51.740  643.647   36.852   25.031   1.0335   25.325   0.7276 -0.2943573 1.263931 
1 1 1    1   11    9 f   6.1444   0.5186   37.528   6.3364   41.867   9.6063   34.186   8.4303   6.4551   0.7441   5.8338   0.7225 0.6213388 1.037180 
1 1 1    1   11   10 o   17.173   0.4766  294.427   16.288  279.583   21.788  313.232   24.524   16.687   0.6528   17.658   0.6944 -0.9709778 0.9531076 
1 1 1    1   11   11 o   13.887   0.4312  195.229   11.731  186.424   18.330  201.338   15.268   13.612   0.6733   14.162   0.5390 -0.5493803 0.8624918 
1 1 1    1   11   12 o   5.4169   0.6782   28.192   6.5008   25.517   7.5842   35.600   12.621   5.0261   0.7545   5.8076   1.1273 -0.7815685 1.356450 
1 1 1    1   11   13 o   4.7958   0.5568   23.759   5.1955   23.463   7.7228   24.005   7.0222   4.7281   0.8478   4.8635   0.7219 -0.1354046 1.113563 
1 1 1    1   11   14 o   25.679   0.4437  663.611   22.095  656.919   27.945  674.770   36.087   25.537   0.5471   25.822   0.6988 -0.2853031 0.8874823 
1 1 1    1   11   15 o   6.3886   0.6174   42.122   7.4893   30.731   10.282   54.998   10.931   5.4059   0.9873   7.3713   0.7415 -1.965351 1.234746 
1 1 1    1   11   16 f   3.2607   0.9263   5.5658   9.3981   9.6138   12.662   0.6000   14.024   3.4839   1.3209   3.0376   1.2991 0.4462402 1.852691 
1 1 1    1   11   17 o   4.1855   1.0325   13.600   11.157   27.600   17.285   3.6000   14.609   5.0935   1.5546   3.2775   1.3591 1.815998 2.064903 
1 1 1    1   11   18 o   12.380   0.6471  153.658   15.876  128.755   21.150  185.800   24.028   11.242   0.9407   13.518   0.8888 -2.276041 1.294161 
1 1 1    1   11   19 o   11.744   0.9118  134.879   13.506  161.523   41.414  131.708   14.287   12.092   1.7124   11.397   0.6268 0.6954250 1.823537 
1 1 1    1   11   20 o   7.0686   1.0286   54.485   13.851   51.330   17.896   59.200   21.876   6.8515   1.3540   7.2858   1.5489 -0.4343839 2.057293 
1 1 1    1   11   21 o   4.0564   0.9535   15.672   9.6059   25.027   13.696   6.6140   13.477   4.7875   1.3642   3.3252   1.3326 1.462363 1.907063 
1 1 1    1   11   22 o   8.0006   0.8912   65.020   14.261   0.0000   0.0000   65.020   14.261  ?   ?    8.0006   0.8912      ?      ? 
1 1 1    1   11   23 o   5.0371   0.8390   29.084   10.475  -3.8472   16.896   49.640   13.349   3.1138   1.3770   6.9603   0.9590 -3.846466 1.677984 
1 1 1    1   11   24 o   3.7431   1.1771  -1.4302   15.968   9.9000   29.995  -5.9108   18.862   4.3790   1.8869   3.1072   1.4080 1.271732 2.354293 
1 1 1    1   11   25 o   4.3829   1.2155   11.734   12.470   38.500   29.685   5.9986   13.742   5.5486   2.0385   3.2173   1.3246 2.331280 2.431060 
1 1 1    1   11   26 o   6.2506   1.5011   12.891   16.386  158.669   53.117  -2.4403   17.226   9.5001   2.6795   3.0011   1.3540 6.499036 3.002160 
1 1 1    1   11   27 o   3.4077   0.9642   10.413   10.226   0.5300   17.907   15.195   12.457   3.1395   1.4012   3.6759   1.3250 -0.5364068 1.928482 
1 1 1    1   12    2 o   71.666   1.9221  5181.26  275.498   0.0000   0.0000  5181.26  275.498  ?   ?    71.666   1.9221      ?      ? 
1 1 1    1   12    3 o   31.023   1.0946  965.459   67.916   0.0000   0.0000  965.459   67.916  ?   ?    31.023   1.0946      ?      ? 
1 1 1    1   12    4 o   65.042   1.6749  4314.00  216.754  4207.51  320.975  4403.27  293.886   64.239   2.4983   65.844   2.2317 -1.605392 3.349893 
1 1 1    1   12    5 o   37.001   0.9161  1371.55   63.810  1399.58  111.362  1357.84   77.860   37.239   1.4952   36.763   1.0589 0.4751091 1.832235 
1 1 1    1   12    6 o   30.065   0.8160  908.900   48.652  924.344   74.015  897.150   64.559   30.275   1.2224   29.854   1.0812 0.4214439 1.631947 
1 1 1    1   12    7 o   22.945   0.5424  534.768   23.496  512.225   40.114  546.541   28.990   22.553   0.8893   23.338   0.6211 -0.7851543 1.084738 
1 1 1    1   12    8 o   17.818   0.5422  319.956   19.186  310.875   28.653  327.338   25.833   17.582   0.8148   18.054   0.7155 -0.4710770 1.084344 
1 1 1    1   12    9 o   15.466   0.4846  240.360   13.944  240.522   24.772  240.285   16.871   15.456   0.8014   15.477   0.5450 -0.2077007E-01 0.9691671 
1 1 1    1   12   10 o   19.459   0.5317  389.407   19.479  357.589   33.043  406.352   24.114   18.810   0.8783   20.108   0.5996 -1.298119 1.063469 
1 1 1    1   12   11 o   3.3062   0.6413   11.989   4.9462   1.9751   8.1106   17.918   6.2410   2.4677   1.0170   4.1447   0.7815 -1.677042 1.282629 
1 1 1    1   12   12 o   2.9085   1.0787   6.9508   8.3465   6.9508   8.3465   0.0000   0.0000   2.9085   1.0787  ?   ?       ?      ? 
1 1 1    1   12   13 f   12.983   0.5642  169.587   13.597  175.100   24.419  167.109   16.370   13.100   0.9320   12.866   0.6362 0.2334785 1.128454 
1 1 1    1   12   14 o   3.9592   1.3180   15.600   12.215   0.0000   0.0000   15.600   12.215  ?   ?    3.9592   1.3180      ?      ? 
1 1 1    1   12   15 f   5.2378   0.8387   29.084   8.1717   30.200   14.331   28.546   9.9473   5.2776   1.3517   5.1980   0.9931 0.7966614E-01 1.677305 
1 1 1    1   12   16 o   10.582   0.8707  113.851   18.427  113.851   18.427   0.0000   0.0000   10.582   0.8707  ?   ?       ?      ? 
1 1 1    1   12   17 o   6.2487   1.1849   41.399   12.487   42.718   30.330   41.129   13.702   6.2701   2.0764   6.2272   1.1423 0.4294682E-01 2.369838 
1 1 1    1   12   18 o   5.3114   0.9791   28.468   10.157   39.741   17.480   22.721   12.480   6.0232   1.4651   4.5997   1.2993 1.423464 1.958265 
1 1 1    1   12   19 o   11.109   0.5717  128.226   11.689  118.035   20.677  133.012   14.170   10.740   0.9626   11.478   0.6172 -0.7380018 1.143473 
1 1 1    1   12   20 o   9.6143   1.2046   95.600   23.163   0.0000   0.0000   95.600   23.163  ?   ?    9.6143   1.2046      ?      ? 
1 1 1    1   12   21 o   4.4994   1.0032   19.556   10.145   30.052   16.223   12.814   13.001   5.2467   1.4812   3.7521   1.3535 1.494611 2.006462 
1 1 1    1   12   22 f   5.2897   1.4356   13.245   11.861   66.637   46.426   9.5170   12.268   7.1741   2.5610   3.4052   1.2979 3.768956 2.871142 
1 1 1    1   12   23 o   4.7389   1.4863   12.399   21.521   33.958   53.304   8.2000   23.524   5.5606   2.4530   3.9172   1.6791 1.643363 2.972645 
1 1 1    1   12   24 o   2.6629   1.2719 -17.2151   19.003 -17.2151   19.003   0.0000   0.0000   2.6629   1.2719  ?   ?       ?      ? 
1 1 1    1   12   25 o   4.0503   1.0025   18.644   10.443   8.3399   18.028   23.847   12.810   3.5894   1.5009   4.5112   1.3296 -0.9217737 2.005076 
1 1 1    1   12   26 o   5.4110   1.6882   43.216   32.988   61.912   63.542   36.317   38.597   5.7184   2.5883   5.1035   2.1683 0.6148953 3.376457 
1 1 1    1   12   27 o   3.1117   1.2892   5.9665   13.129   0.0000   0.0000   5.9665   13.129  ?   ?    3.1117   1.2892      ?      ? 
1 1 1    1   13    1 o   33.291   1.7211  1122.39  114.594   0.0000   0.0000  1122.39  114.594  ?   ?    33.291   1.7211      ?      ? 
1 1 1    1   13    2 o   38.629   1.7442  1574.55  127.705  1391.50  210.512  1681.14  160.640   36.617   2.8745   40.640   1.9764 -4.023136 3.488389 
1 1 1    1   13    3 o   26.156   1.2349  689.613   64.600   0.0000   0.0000  689.613   64.600  ?   ?    26.156   1.2349      ?      ? 
1 1 1    1   13    4 o   23.908   0.6928  576.526   32.320  570.307   51.573  580.547   41.475   23.784   1.0842   24.032   0.8629 -0.2483444 1.385676 
1 1 1    1   13    5 o   42.837   1.0225  1854.59   80.603  1908.40  146.837  1831.38   96.431   43.126   1.7024   42.549   1.1332 0.5765991 2.045076 
1 1 1    1   13    6 o   62.724   2.3476  4321.47  218.203  4234.05  522.181  4339.96  240.178   60.497   4.3157   64.950   1.8489 -4.452751 4.695128 
1 1 1    1   13    7 o   29.789   0.6495  879.616   36.152  935.482   64.620  854.163   43.617   30.428   1.0619   29.151   0.7481 1.276859 1.298927 
1 1 1    1   13    8 o   39.005   1.4040  1559.09  109.525   0.0000   0.0000  1559.09  109.525  ?   ?    39.005   1.4040      ?      ? 
1 1 1    1   13    9 o   8.0101   0.9066   76.558   11.306   50.494   22.577   85.282   13.062   6.8231   1.6684   9.1972   0.7101 -2.374143 1.813195 
1 1 1    1   13   10 o   17.177   0.5000  301.019   16.927  271.156   25.410  324.841   22.695   16.388   0.7753   17.966   0.6316 -1.578053 1.000016 
1 1 1    1   13   11 o   6.3200   0.6160   38.180   7.4426   50.100   13.088   32.483   9.0479   6.9918   0.9360   5.6482   0.8010 1.343564 1.231903 
1 1 1    1   13   12 o   3.4572   0.7966   11.034   6.6366   5.2836   9.0892   17.600   9.7129   2.8405   1.1080   4.0740   1.1447 -1.233455 1.593122 
1 1 1    1   13   13 o   7.1248   0.6092   50.004   8.1992   46.962   9.9347   56.500   14.520   6.8122   0.7292   7.4373   0.9762 -0.6250391 1.218443 
1 1 1    1   13   14 o   10.216   0.5514  103.365   11.124  123.111   17.481   89.927   14.421   11.014   0.7936   9.4179   0.7656 1.595923 1.102718 
1 1 1    1   13   15 o   8.7823   0.6040   77.778   10.608   0.0000   0.0000   77.778   10.608  ?   ?    8.7823   0.6040      ?      ? 
1 1 1    1   13   16 o   7.1368   0.5709   50.593   7.9954   66.786   12.254   38.590   10.550   8.1162   0.7549   6.1574   0.8567 1.958781 1.141890 
1 1 1    1   13   17 f   12.142   0.4810  149.010   11.639  152.499   15.919  145.003   17.059   12.300   0.6471   11.984   0.7117 0.3160582 0.9619399 
1 1 1    1   13   18 o   8.5455   0.7315   75.124   11.977   75.702   14.982   74.100   19.936   8.6228   0.8688   8.4682   1.1771 0.1545820 1.462982 
1 1 1    1   13   19 f   4.3115   1.1459   16.575   13.238   18.764   16.641   12.800   21.850   4.3570   1.5356   4.2661   1.7012 0.9094286E-01 2.291789 
1 1 1    1   13   20 o   8.2306   0.8299   81.876   10.986   52.214   20.124   94.468   13.112   6.8249   1.5139   9.6363   0.6803 -2.811440 1.659759 
1 1 1    1   13   21 o   6.1806   2.3961   34.450   42.304   0.0000   0.0000   34.450   42.304  ?   ?    6.1806   2.3961      ?      ? 
1 1 1    1   13   22 o   4.6821   1.3171   17.713   12.468  -7.8744   47.390   19.616   12.923   5.0429   2.2630   4.3214   1.3485 0.7214231 2.634285 
1 1 1    1   13   23 o   5.2568   1.2231   31.711   13.913   36.800   26.061   29.682   16.454   5.4810   1.9225   5.0326   1.5125 0.4483190 2.446148 
1 1 1    1   13   24 o   4.9995   1.8211   29.188   23.617   0.0000   0.0000   29.188   23.617  ?   ?    4.9995   1.8211      ?      ? 
1 1 1    1   13   25 o   2.8257   0.9352  -7.6371   12.034 -21.4000   24.421  -3.2238   13.829   2.9729   1.4258   2.6786   1.2104 0.2942538 1.870302 
1 1 1    1   13   26 o   3.9440   1.2141   12.811   17.273   21.924   17.960 -99.5124   63.054   4.2308   1.5797   3.6571   1.8442 0.5737097 2.428292 
1 1 1    1   14    1 o   31.940   1.5817  1043.05  101.039   0.0000   0.0000  1043.05  101.039  ?   ?    31.940   1.5817      ?      ? 
1 1 1    1   14    2 o   33.654   1.2680  1157.18   57.968  1172.99  158.095  1154.72   62.308   33.451   2.3631   33.857   0.9202 -0.4067078 2.535931 
1 1 1    1   14    3 o   10.748   0.7581  126.588   12.218  101.678   27.929  132.483   13.587   10.002   1.3962   11.493   0.5911 -1.491458 1.516188 
1 1 1    1   14    4 o   38.631   0.9429  1517.07   72.548  1495.85  107.142  1535.04   98.588   38.353   1.3968   38.909   1.2669 -0.5565834 1.885759 
1 1 1    1   14    5 o   23.243   0.6326  542.375   28.698  553.955   46.112  535.055   36.663   23.426   0.9842   23.060   0.7949 0.3654747 1.265148 
1 1 1    1   14    6 o   24.081   0.6073  577.964   27.378  605.955   48.594  564.947   33.138   24.465   0.9931   23.696   0.6992 0.7693062 1.214578 
1 1 1    1   14    7 o   31.399   0.6743  967.000   36.060  1060.20   75.418  939.378   41.058   32.247   1.1694   30.551   0.6720 1.696239 1.348696 
1 1 1    1   14    8 o   27.978   0.7132  797.547   39.346  794.514   51.497  801.800   60.986   27.959   0.9209   27.997   1.0892 -0.3799629E-01 1.426329 
1 1 1    1   14    9 o   24.627   0.6823  617.820   33.185  610.000   50.926  623.592   43.748   24.457   1.0411   24.796   0.8821 -0.3389492 1.364593 
1 1 1    1   14   10 o   19.308   0.9854  436.538   26.171  321.766   64.053  459.537   28.673   17.287   1.8526   21.329   0.6721 -4.042027 1.970759 
1 1 1    1   14   11 o   10.982   0.5138  124.072   10.944  113.774   17.346  130.881   14.105   10.578   0.8199   11.386   0.6194 -0.8078136 1.027573 
1 1 1    1   14   12 o   16.423   0.6392  272.182   20.995  272.182   20.995   0.0000   0.0000   16.423   0.6392  ?   ?       ?      ? 
1 1 1    1   14   13 f   14.297   0.4903  204.643   13.756  217.377   21.930  196.382   17.663   14.646   0.7487   13.947   0.6332 0.6990919 0.9805297 
1 1 1    1   14   14 o   3.6749   0.9805   11.271   8.2887   4.4293   20.590   12.594   9.0548   3.8203   1.6012   3.5294   1.1322 0.2909656 1.961045 
1 1 1    1   14   15 o   10.248   0.5749  111.888   11.152   86.260   17.580  129.145   14.426   9.1874   0.9568   11.309   0.6378 -2.121842 1.149856 
1 1 1    1   14   16 o   4.5699   0.8430   22.048   7.8020   19.101   10.671   25.433   11.436   4.2549   1.2013   4.8849   1.1831 -0.6300364 1.686083 
1 1 1    1   14   17 o   5.2409   0.8227   29.542   8.4091   32.989   12.071   26.291   11.722   5.5507   1.1258   4.9312   1.1999 0.6194615 1.645380 
1 1 1    1   14   18 o   3.2284   0.9313   3.9121   10.034   11.278   12.827  -7.7000   16.105   3.6008   1.3369   2.8560   1.2968 0.7447422 1.862511 
1 1 1    1   14   19 o   7.4470   0.7283   57.237   10.796   57.077   14.578   57.431   16.067   7.4468   0.9788   7.4472   1.0787 -0.3943443E-03 1.456593 
1 1 1    1   14   20 o   4.3036   1.1869   13.180   14.609   11.100   22.938   14.600   18.950   4.3341   1.7380   4.2731   1.6169 0.6103230E-01 2.373830 
1 1 1    1   14   21 o   6.2874   1.4994   37.913   17.182   62.601   45.651   33.839   18.546   7.0988   2.5390   5.4760   1.5957 1.622803 2.998787 
1 1 1    1   14   22 o   4.9329   1.4299   24.496   18.334   7.5791   53.463   26.751   19.517   5.0713   2.3254   4.7945   1.6647 0.2768197 2.859879 
1 1 1    1   14   23 o   3.0108   0.9720   1.0529   9.8075 -14.5000   28.066   3.2163   10.467   3.3312   1.5781   2.6904   1.1353 0.6408081 1.944071 
1 1 1    1   14   24 o   3.1448   1.0325  -6.7601   13.336  -3.9195   27.001  -7.6766   15.337   3.6227   1.6580   2.6669   1.2311 0.9558342 2.065093 
1 1 1    1   14   25 o   5.6689   1.1684   42.950   14.320   49.841   19.645   35.137   20.919   6.2245   1.5763   5.1133   1.7249 1.111214 2.336709 
1 1 1    1   14   26 o   5.2924   1.2804   32.803   15.196   51.337   28.116   25.155   18.061   6.0292   1.9993   4.5556   1.6003 1.473584 2.560894 
1 1 1    1   15    1 o   6.9967   1.3562   51.577   18.293   0.0000   0.0000   51.577   18.293  ?   ?    6.9967   1.3562      ?      ? 
1 1 1    1   15    2 f   15.785   0.8471  258.957   21.994  243.613   46.444  263.392   24.971   15.398   1.5081   16.171   0.7721 -0.7729874 1.694236 
1 1 1    1   15    3 o   52.114   2.2705  3087.55  221.703  3008.80  380.025  3128.18  272.969   50.469   3.7649   53.759   2.5388 -3.289310 4.540945 
1 1 1    1   15    4 o   11.369   0.5193  130.951   11.716  123.039   17.372  137.551   15.867   11.046   0.7863   11.692   0.6785 -0.6456728 1.038636 
1 1 1    1   15    5 o   29.725   0.8645  875.849   47.533  829.874   56.613  985.696   87.508   28.572   0.9907   30.878   1.4170 -2.305740 1.728965 
1 1 1    1   15    6 o   11.871   0.7519  144.011   11.514  143.707   33.277  144.053   12.272   11.769   1.4137   11.973   0.5125 -0.2034416 1.503729 
1 1 1    1   15    7 o   10.584   0.5403  116.214   11.058  146.011   15.382   84.336   15.910   12.042   0.6387   9.1253   0.8717 2.916918 1.080653 
1 1 1    1   15    8 o   5.9623   0.8128   50.423   9.3447   6.7916   16.881   69.700   11.221   3.6296   1.4782   8.2950   0.6764 -4.665418 1.625575 
1 1 1    1   15    9 o   13.623   0.5285  187.010   13.864  190.500   23.033  185.027   17.361   13.701   0.8406   13.544   0.6409 0.1568727 1.057018 
1 1 1    1   15   10 o   6.5460   0.5375   42.544   6.9323   54.462   10.613   33.675   9.1554   7.3331   0.7236   5.7588   0.7949 1.574338 1.074931 
1 1 1    1   15   11 o   10.245   0.4257  105.817   8.6579  105.693   13.058  105.914   11.565   10.235   0.6379   10.255   0.5639 -0.2066040E-01 0.8514149 
1 1 1    1   15   12 f   15.877   0.4678  253.494   14.286  249.773   17.847  260.130   23.834   15.739   0.5670   16.014   0.7442 -0.2754354 0.9355341 
1 1 1    1   15   13 o   10.303   0.5359  105.407   10.665   99.759   13.290  115.621   17.874   9.9374   0.6687   10.668   0.8378 -0.7302666 1.071896 
1 1 1    1   15   14 o   13.245   0.4181  176.711   11.070  184.808   15.957  169.198   15.371   13.538   0.5893   12.953   0.5933 0.5850668 0.8362799 
1 1 1    1   15   15 o   2.9026   1.2803  -3.6000   14.518  -3.6000   14.518   0.0000   0.0000   2.9026   1.2803  ?   ?       ?      ? 
1 1 1    1   15   16 o   8.8181   0.5593   78.118   9.6873   73.029   12.410   86.055   15.499   8.4695   0.7326   9.1668   0.8454 -0.6973724 1.118675 
1 1 1    1   15   17 o   3.7097   0.8975   13.035   8.1457   8.7928   11.203   17.795   11.866   3.3020   1.2447   4.1174   1.2933 -0.8153625 1.794996 
1 1 1    1   15   18 f   9.4050   0.5389   89.370   10.088  102.541   14.737   77.757   13.838   10.060   0.7325   8.7504   0.7907 1.309168 1.077839 
1 1 1    1   15   19 o   14.887   0.4692  223.762   13.945  227.442   20.399  220.534   19.106   14.998   0.6801   14.776   0.6465 0.2216225 0.9383645 
1 1 1    1   15   20 o   5.6318   1.0620   35.692   14.645   3.8000   21.877   61.587   19.714   3.7953   1.6229   7.4683   1.3703 -3.673045 2.124036 
1 1 1    1   15   21 o   3.6502   1.0852   6.6153   13.325  -1.8954   22.879   10.984   16.392   3.5720   1.5898   3.7284   1.4777 -0.1563764 2.170470 
1 1 1    1   15   22 o   4.8450   1.0397   30.452   12.624   5.8966   22.264   42.088   15.326   3.7020   1.6103   5.9879   1.3157 -2.285928 2.079472 
1 1 1    1   15   23 o   5.5251   1.1552   28.062   17.468   72.900   25.929  -9.2000   23.637   7.7095   1.7248   3.3408   1.5372 4.368732 2.310347 
1 1 1    1   15   24 o   3.1633   0.9691  -3.8924   12.996   14.948   17.030 -30.1705   20.112   3.8496   1.5124   2.4770   1.2122 1.372572 1.938246 
1 1 1    1   15   25 o   5.7854   1.1210   43.202   13.344   48.090   19.698   39.056   18.140   6.0831   1.5983   5.4878   1.5722 0.5953417 2.241938 
1 1 1    1   16    1 o   21.620   1.7074  493.920   73.830   0.0000   0.0000  493.920   73.830  ?   ?    21.620   1.7074      ?      ? 
1 1 1    1   16    2 o   41.364   1.0863  1749.13   89.867   0.0000   0.0000  1749.13   89.867  ?   ?    41.364   1.0863      ?      ? 
1 1 1    1   16    3 o   26.503   1.0816  736.866   42.116  718.241  103.203  740.587   46.132   25.957   1.9880   27.050   0.8527 -1.093140 2.163135 
1 1 1    1   16    4 o   38.324   0.8086  1499.79   59.609  1502.10   98.767  1498.47   74.761   38.236   1.2916   38.412   0.9731 -0.1762314 1.617133 
1 1 1    1   16    5 f   19.487   0.5512  380.645   19.159  395.900   36.883  375.007   22.421   19.689   0.9367   19.286   0.5813 0.4024391 1.102377 
1 1 1    1   16    6 f   13.712   0.5040  198.573   11.166  176.600   23.817  204.763   12.641   13.151   0.9055   14.274   0.4428 -1.122379 1.007994 
1 1 1    1   16    7 o   8.3458   0.9573   86.310   13.035   47.542   23.424  103.700   15.688   6.5713   1.7508   10.120   0.7751 -3.549001 1.914665 
1 1 1    1   16    8 o   26.297   0.6383  695.211   32.753  753.600   53.307  659.800   41.513   27.122   0.9827   25.473   0.8149 1.648632 1.276617 
1 1 1    1   16    9 o   31.566   1.1627  1043.05   54.575  1075.93  132.979  1036.39   59.848   31.252   2.1275   31.879   0.9387 -0.6270580 2.325381 
1 1 1    1   16   10 o   5.4202   0.7167   30.225   7.3916   32.100   12.065   29.098   9.3521   5.4919   1.1360   5.3486   0.8743 0.1432509 1.433429 
1 1 1    1   16   11 o   16.511   0.3978  274.433   13.102  283.053   19.356  267.144   17.800   16.746   0.5779   16.276   0.5468 0.4694862 0.7956106 
1 1 1    1   16   12 o   11.028   0.4274  121.767   9.3708  115.547   12.462  129.860   14.215   10.710   0.5818   11.347   0.6264 -0.6372976 0.8548955 
1 1 1    1   16   13 o   14.155   0.9302  229.299   20.309  244.297   22.943  175.008   43.651   15.527   0.7388   12.782   1.7074 2.744527 1.860431 
1 1 1    1   16   14 o   16.756   0.8506  291.383   20.567  283.576   51.678  292.852   22.419   16.468   1.5690   17.045   0.6577 -0.5765781 1.701272 
1 1 1    1   16   15 o   7.3766   0.7556   55.855   11.087   50.180   14.806   63.100   16.729   6.9556   1.0643   7.7976   1.0727 -0.8420010 1.511116 
1 1 1    1   16   16 o   12.760   1.0489  198.249   14.588  145.282   44.000  204.790   15.462   11.271   2.0264   14.248   0.5426 -2.977268 2.097749 
1 1 1    1   16   17 o   13.932   0.9891  223.530   13.780  178.847   49.251  227.325   14.353   12.827   1.9199   15.037   0.4773 -2.210255 1.978287 
1 1 1    1   16   18 o   4.2599   1.1074   16.567   11.276   13.800   23.143   17.428   12.912   4.4029   1.7524   4.1168   1.3544 0.2861791 2.214797 
1 1 1    1   16   19 o   3.6030   1.1996 -11.1564   16.305  -7.2465   17.621 -34.4504   43.009   3.0283   1.3675   4.1777   1.9714 -1.149315 2.399276 
1 1 1    1   16   20 f   6.6240   1.5831   49.029   20.688   49.029   20.688   0.0000   0.0000   6.6240   1.5831  ?   ?       ?      ? 
1 1 1    1   16   21 o   4.1940   1.1385   17.498   13.077   8.8000   24.766   20.861   15.399   4.0572   1.7306   4.3308   1.4799 -0.2735763 2.277045 
1 1 1    1   16   22 o   4.7173   1.2012   24.612   15.548   8.8082   23.675   36.597   20.617   3.9769   1.6941   5.4577   1.7033 -1.480715 2.402309 
1 1 1    1   16   23 o   4.6406   1.1762   27.492   15.224   38.965   19.402   9.1137   24.557   5.4335   1.6445   3.8476   1.6820 1.585840 2.352392 
1 1 1    1   16   24 o   5.0379   0.9503   36.993   13.497 -19.6000   28.388   53.521   15.341   3.2069   1.5379   6.8690   1.1167 -3.662095 1.900544 
1 1 1    1   16   25 o   4.1723   1.1952   17.145   14.985   14.292   26.661   18.462   18.118   4.2164   1.7970   4.1283   1.5765 0.8811188E-01 2.390458 
1 1 1    1   17    0 o   53.641   1.3508  2955.76  144.711   0.0000   0.0000  2955.76  144.711   53.641   1.3508   53.641   1.3508 -0.000000 0.000000 
1 1 1    1   17    1 o   8.2671   0.7901   69.500   13.064   0.0000   0.0000   69.500   13.064  ?   ?    8.2671   0.7901      ?      ? 
1 1 1    1   17    2 o   38.329   1.4587  1627.26   78.999  1582.85  199.275  1635.54   86.049   36.755   2.7108   39.904   1.0782 -3.148491 2.917402 
1 1 1    1   17    3 o   7.5875   0.7842   58.300   11.900   0.0000   0.0000   58.300   11.900  ?   ?    7.5875   0.7842      ?      ? 
1 1 1    1   17    4 o   46.448   0.8419  2222.46   78.085  2210.37  113.480  2233.33  107.613   46.288   1.2258   46.608   1.1544 -0.3207016 1.683848 
1 1 1    1   17    5 o   11.059   0.5336  128.193   10.867  112.700   18.950  135.783   13.264   10.511   0.9014   11.606   0.5715 -1.094802 1.067286 
1 1 1    1   17    6 f   18.684   0.4491  356.256   15.366  342.931   27.787  362.126   18.442   18.393   0.7554   18.976   0.4859 -0.5831013 0.8981729 
1 1 1    1   17    7 o   5.3242   0.5749   28.463   5.8810   37.068   9.0523   22.179   7.7359   6.0506   0.7480   4.5977   0.8732 1.452954 1.149812 
1 1 1    1   17    8 o   17.816   0.5305  317.337   18.193  336.100   30.526  307.001   22.656   18.191   0.8390   17.440   0.6495 0.7513981 1.061066 
1 1 1    1   17    9 o   34.680   0.5721  1223.12   37.565  1226.39   64.451  1221.45   46.229   34.617   0.9309   34.742   0.6653 -0.1249733 1.144218 
1 1 1    1   17   10 o   9.8108   0.4350   97.970   8.4302  103.717   11.286   90.717   12.679   10.147   0.5561   9.4745   0.6691 0.6725750 0.8700534 
1 1 1    1   17   11 o   19.287   0.4327  375.717   16.441  378.974   21.533  371.164   25.461   19.401   0.5549   19.172   0.6640 0.2289543 0.8653648 
1 1 1    1   17   12 o   11.987   0.5710  145.731   13.680  141.885   18.923  149.942   19.799   11.823   0.8003   12.151   0.8147 -0.3278255 1.141996 
1 1 1    1   17   13 o   11.321   0.4599  126.730   10.034  138.542   16.898  120.298   12.470   11.710   0.7215   10.933   0.5703 0.7771482 0.9197105 
1 1 1    1   17   14 o   8.0594   0.6794   66.891   10.892   59.923   15.552   73.599   15.259   7.6332   1.0187   8.4855   0.8991 -0.8523002 1.358700 
1 1 1    1   17   15 o   16.481   0.3651  274.762   11.732  270.036   18.721  277.818   15.055   16.348   0.5726   16.614   0.4531 -0.2657814 0.7301570 
1 1 1    1   17   16 o   8.7489   0.5086   76.051   8.6908   84.006   14.154   71.236   11.011   9.1003   0.7777   8.3974   0.6556 0.7029562 1.017144 
1 1 1    1   17   17 f   12.322   0.4741  153.157   11.613  161.850   17.602  146.459   15.453   12.623   0.6972   12.022   0.6427 0.6011219 0.9482694 
1 1 1    1   17   18 o   4.6198   0.9276   23.497   9.1704   16.704   14.153   28.414   12.040   4.1122   1.4182   5.1274   1.1960 -1.015279 1.855170 
1 1 1    1   17   19 o   11.730   0.5192  138.770   12.143  153.290   17.960  126.542   16.482   12.293   0.7305   11.168   0.7379 1.125539 1.038324 
1 1 1    1   17   20 o   7.3302   0.8737   59.391   12.354   48.622   17.369   70.416   17.574   6.5352   1.3726   8.1253   1.0815 -1.590039 1.747431 
1 1 1    1   17   21 o   5.9335   1.0830   44.374   12.101   41.903   23.477   45.268   14.122   5.5749   1.8259   6.2922   1.1651 -0.7172155 2.165931 
1 1 1    1   17   22 o   3.5933   1.1043   6.2487   13.370   8.4000   25.936   5.4702   15.602   3.9369   1.7246   3.2497   1.3795 0.6871347 2.208503 
1 1 1    1   17   23 o   3.7606   1.2829  -9.7792   22.477 -37.5017   59.148  -5.1000   24.300   4.1560   2.0431   3.3652   1.5521 0.7908609 2.565798 
1 1 1    1   17   24 o   4.1979   1.1181   20.130   13.401   0.2459   26.614   26.885   15.511   3.7071   1.6767   4.6886   1.4796 -0.9815569 2.236195 
1 1 1    1   18    1 o   9.1399   1.3012   86.913   23.786   0.0000   0.0000   86.913   23.786  ?   ?    9.1399   1.3012      ?      ? 
1 1 1    1   18    2 o   25.233   1.0382  670.835   43.042  663.908   91.574  672.800   48.765   24.797   1.8465   25.669   0.9499 -0.8719521 2.076457 
1 1 1    1   18    3 o   25.487   0.9992  698.952   35.914  648.454   91.072  708.252   39.081   24.524   1.8568   26.450   0.7388 -1.925604 1.998358 
1 1 1    1   18    4 o   52.827   1.8966  3291.07  128.543  3081.14  351.580  3323.47  138.104   48.930   3.5927   56.723   1.2174 -7.792358 3.793301 
1 1 1    1   18    5 o   26.276   1.0249  725.268   36.287  717.158   98.703  726.536   39.019   25.754   1.9162   26.798   0.7280 -1.043449 2.049884 
1 1 1    1   18    6 o   19.042   0.4608  368.757   16.567  358.219   28.372  374.209   20.408   18.802   0.7545   19.282   0.5292 -0.4792633 0.9215735 
1 1 1    1   18    7 o   31.014   1.1260  1041.49   46.743  1009.10  126.470  1046.62   50.304   29.952   2.1112   32.077   0.7841 -2.124149 2.252095 
1 1 1    1   18    8 o   20.352   0.8912  437.361   27.877  417.145   64.250  442.049   30.941   19.814   1.6213   20.889   0.7406 -1.074915 1.782447 
1 1 1    1   18    9 f   33.918   0.6090  1168.90   41.291  1172.43   59.396  1165.60   57.442   33.959   0.8745   33.877   0.8478 0.8235550E-01 1.218022 
1 1 1    1   18   10 o   8.9181   0.5112   82.662   8.4231   74.778   14.729   86.493   10.268   8.5706   0.8593   9.2655   0.5541 -0.6949091 1.022443 
1 1 1    1   18   11 o   27.030   0.4444  733.314   23.532  721.538   30.252  751.358   37.447   26.777   0.5649   27.284   0.6862 -0.5069675 0.8888301 
1 1 1    1   18   12 f   10.148   0.9486  119.650   11.293   97.642   32.492  122.674   12.044   9.2743   1.8167   11.022   0.5463 -1.747890 1.897100 
1 1 1    1   18   13 o   3.9106   0.9964   14.184   10.376   20.641   11.734  -8.9571   22.214   4.4051   1.2652   3.4162   1.5397 0.9888961 1.992847 
1 1 1    1   18   14 o   5.3601   1.1190   35.563   13.375   6.6932   28.662   43.600   15.123   4.3809   1.8650   6.3392   1.2372 -1.958355 2.238091 
1 1 1    1   18   15 o   4.1736   1.2395   5.8735   16.373   9.9414   29.386   4.0420   19.718   4.6253   1.9236   3.7218   1.5637 0.9035242 2.478980 
1 1 1    1   18   16 o   5.6108   1.2736   21.113   10.097   59.353   35.705   17.789   10.527   7.1303   2.2441   4.0913   1.2051 3.039019 2.547249 
1 1 1    1   18   17 o   8.6050   0.6761   75.061   11.635   0.0000   0.0000   75.061   11.635  ?   ?    8.6050   0.6761      ?      ? 
1 1 1    1   18   18 o   4.5719   1.1746   19.516   13.860   19.059   19.004   20.035   20.259   4.5126   1.6351   4.6312   1.6867 -0.1185985 2.349105 
1 1 1    1   18   19 f   5.0607   1.3394   29.448   19.357 -29.3320   49.175   40.226   21.057   4.3419   2.0662   5.7794   1.7050 -1.437505 2.678836 
1 1 1    1   18   20 o   3.8829   1.6049   13.979   20.276   0.0000   0.0000   13.979   20.276  ?   ?    3.8829   1.6049      ?      ? 
1 1 1    1   18   21 o   3.2075   1.0435  -6.8534   14.694  -7.3110   18.212  -6.0000   24.870   2.9477   1.3537   3.4672   1.5885 -0.5195763 2.087035 
1 1 1    1   18   22 o   4.5602   1.3981   21.111   21.976 -22.2451   59.321   28.008   23.660   4.4030   2.1385   4.7175   1.8015 -0.3145447 2.796191 
1 1 1    1   18   23 o   4.0896   1.1650   17.477   14.207   12.504   25.988   19.597   16.968   4.0557   1.7519   4.1235   1.5363 -0.6783628E-01 2.330096 
1 1 1    1   19    0 o   56.718   1.2707  3283.10  143.983   0.0000   0.0000  3283.10  143.983   56.718   1.2707   56.718   1.2707 -0.000000 0.000000 
1 1 1    1   19    1 o   23.913   0.8653  582.100   41.383   0.0000   0.0000  582.100   41.383  ?   ?    23.913   0.8653      ?      ? 
1 1 1    1   19    2 o   38.258   0.8179  1488.39   62.579   0.0000   0.0000  1488.39   62.579  ?   ?    38.258   0.8179      ?      ? 
1 1 1    1   19    3 o   18.550   0.9210  351.558   32.447  388.305   56.445  333.422   39.654   19.140   1.4745   17.961   1.1039 1.179573 1.841961 
1 1 1    1   19    4 o   19.206   0.8522  407.435   19.308  353.264   59.070  413.915   20.430   18.139   1.6282   20.274   0.5039 -2.134346 1.704414 
1 1 1    1   19    5 o   54.549   1.9218  3435.71  120.231  3506.75  378.542  3427.74  126.797   51.388   3.6832   57.711   1.0985 -6.323357 3.843527 
1 1 1    1   19    6 o   10.940   0.6556  120.816   14.345   0.0000   0.0000  120.816   14.345  ?   ?    10.940   0.6556      ?      ? 
1 1 1    1   19    7 o   15.859   0.8143  271.110   14.060  244.105   47.658  273.684   14.715   15.211   1.5665   16.507   0.4457 -1.295249 1.628686 
1 1 1    1   19    8 o   11.993   0.4284  141.128   9.7040  157.174   17.150  133.571   11.769   12.465   0.6879   11.521   0.5108 0.9446487 0.8567893 
1 1 1    1   19    9 o   26.704   0.4620  721.658   23.622  727.508   29.498  711.200   39.441   26.889   0.5485   26.518   0.7437 0.3712711 0.9240566 
1 1 1    1   19   10 o   10.827   0.4142  117.760   8.9409  113.618   12.094  122.753   13.277   10.620   0.5694   11.034   0.6016 -0.4140196 0.8283552 
1 1 1    1   19   11 o   13.344   0.6361  200.439   13.371  214.706   15.208  151.827   28.071   14.597   0.5209   12.092   1.1607 2.504562 1.272260 
1 1 1    1   19   12 o   11.158   0.5007  123.883   10.883  136.271   17.844  116.544   13.733   11.580   0.7704   10.736   0.6396 0.8444204 1.001318 
1 1 1    1   19   13 o   8.7283   0.7077   78.233   12.339   74.177   16.961   82.794   17.983   8.4890   0.9990   8.9676   1.0027 -0.4786301 1.415400 
1 1 1    1   19   14 o   20.623   0.3812  428.675   15.707  447.297   22.828  411.934   21.644   21.047   0.5423   20.200   0.5358 0.8467178 0.7623307 
1 1 1    1   19   15 o   6.9857   0.8062   51.295   10.110   51.929   12.218   49.918   18.004   7.1508   0.8543   6.8206   1.3674 0.3301773 1.612366 
1 1 1    1   19   16 o   4.2955   1.0471   17.433   11.592   27.801   16.249   6.6856   16.543   5.0216   1.5016   3.5694   1.4596 1.452233 2.094103 
1 1 1    1   19   17 o   7.2283   0.8862   54.876   12.241   53.272   15.689   57.373   19.570   7.1812   1.0924   7.2755   1.3957 -0.9430265E-01 1.772345 
1 1 1    1   19   18 o   5.3951   1.0964   27.676   12.312   56.100   22.460   15.466   14.720   6.8567   1.6564   3.9334   1.4369 2.923297 2.192813 
1 1 1    1   19   19 o   3.7616   1.0966   10.376   13.442   22.695   20.930   1.7270   17.537   4.3498   1.6857   3.1733   1.4031 1.176465 2.193198 
1 1 1    1   19   20 o   2.7975   1.3480 -25.7000   22.419   0.0000   0.0000 -25.7000   22.419  ?   ?    2.7975   1.3480      ?      ? 
1 1 1    1   19   21 o   3.7652   1.1197   4.1058   16.256 -23.0988   24.496   25.516   21.731   2.9547   1.4200   4.5757   1.7315 -1.620963 2.239310 
1 1 1    1   19   22 o   3.6650   1.1513   6.7497   14.624   5.8000   31.635   7.0078   16.492   3.9907   1.8141   3.3394   1.4180 0.6513197 2.302572 
1 1 1    1   20    0 o   18.432   0.7252  343.251   26.640   0.0000   0.0000  343.251   26.640   18.432   0.7252   18.432   0.7252 -0.000000 0.000000 
1 1 1    1   20    1 o   34.593   0.5992  1206.02   41.458   0.0000   0.0000  1206.02   41.458  ?   ?    34.593   0.5992      ?      ? 
1 1 1    1   20    2 o   17.111   0.5301  294.564   18.142   0.0000   0.0000  294.564   18.142  ?   ?    17.111   0.5301      ?      ? 
1 1 1    1   20    3 o   18.057   1.0556  334.189   38.121   0.0000   0.0000  334.189   38.121  ?   ?    18.057   1.0556      ?      ? 
1 1 1    1   20    4 o   21.638   0.8139  432.465   21.824  552.190   69.863  419.518   22.974   22.871   1.5273   20.405   0.5629 2.466074 1.627751 
1 1 1    1   20    5 o   11.998   0.7309  145.503   13.389  151.089   31.911  144.310   14.750   12.038   1.3254   11.958   0.6168 0.8033752E-01 1.461882 
1 1 1    1   20    6 o   26.644   0.4943  707.326   22.394  737.200   46.391  698.249   25.571   26.931   0.8613   26.356   0.4851 0.5754128 0.9885097 
1 1 1    1   20    7 o   8.5107   0.8496   71.010   9.8245   81.795   26.482   69.289   10.579   8.7287   1.5749   8.2928   0.6379 0.4359665 1.699181 
1 1 1    1   20    8 o   15.074   0.4555  232.509   13.125  220.500   21.751  239.384   16.458   14.737   0.7380   15.411   0.5340 -0.6734219 0.9109086 
1 1 1    1   20    9 o   28.245   0.4877  807.799   27.469  819.843   40.556  797.590   37.338   28.426   0.7134   28.064   0.6652 0.3620663 0.9754148 
1 1 1    1   20   10 o   10.935   0.4116  120.686   8.9902  113.496   12.707  127.892   12.722   10.605   0.5991   11.264   0.5647 -0.6581898 0.8232731 
1 1 1    1   20   11 o   11.183   0.4062  126.059   9.0665  134.283   13.338  118.995   12.362   11.520   0.5789   10.847   0.5698 0.6736031 0.8123057 
1 1 1    1   20   12 o   5.5502   0.9696   33.025   11.074   20.600   15.273   46.800   16.081   4.4847   1.4729   6.6157   1.2614 -2.131012 1.939222 
1 1 1    1   20   13 o   20.063   0.4083  407.479   16.344  409.108   23.970  406.063   22.344   20.092   0.5965   20.034   0.5577 0.5820847E-01 0.8165798 
1 1 1    1   20   14 o   23.710   0.3868  565.838   18.277  560.038   26.941  570.785   24.878   23.592   0.5710   23.829   0.5220 -0.2373924 0.7736359 
1 1 1    1   20   15 o   11.000   0.9768  121.060   15.276  116.883   16.484  146.463   40.654   10.672   0.7723   11.327   1.7946 -0.6547070 1.953699 
1 1 1    1   20   16 o   11.115   1.2397  139.920   22.601  141.200   26.055  136.030   45.425   11.615   1.1216   10.616   2.2113 0.9995747 2.479467 
1 1 1    1   20   17 o   6.0416   0.9469   46.539   11.257   23.375   19.291   58.500   13.862   4.6178   1.6506   7.4653   0.9284 -2.847447 1.893807 
1 1 1    1   20   18 o   4.4436   2.0837   3.6419   46.725   0.0000   0.0000   3.6419   46.725  ?   ?    4.4436   2.0837      ?      ? 
1 1 1    1   20   19 o   5.6572   1.7672   40.863   22.187   40.863   22.187   0.0000   0.0000   5.6572   1.7672  ?   ?       ?      ? 
1 1 1    1   20   20 o   5.4177   1.3466   40.754   19.180   53.100   25.443   24.500   29.192   6.1909   1.8853   4.6445   1.9232 1.546359 2.693151 
1 1 1    1   20   21 o   4.3656   1.1618   22.783   13.771   31.389   21.178   16.479   18.127   4.8227   1.7288   3.9085   1.5524 0.9141808 2.323544 
1 1 1    1   20   22 o   2.7940   1.3533 -27.7000   23.332   0.0000   0.0000 -27.7000   23.332  ?   ?    2.7940   1.3533      ?      ? 
1 1 1    1   21    0 o   33.131   2.0575  1156.74  135.130   0.0000   0.0000  1156.74  135.130   33.131   2.0575   33.131   2.0575 -0.000000 0.000000 
1 1 1    1   21    1 o   19.469   0.5128  381.029   19.966   0.0000   0.0000  381.029   19.966  ?   ?    19.469   0.5128      ?      ? 
1 1 1    1   21    2 o   26.849   0.5455  724.984   29.290   0.0000   0.0000  724.984   29.290  ?   ?    26.849   0.5455      ?      ? 
1 1 1    1   21    3 o   9.0633   0.7919   83.100   14.355   0.0000   0.0000   83.100   14.355  ?   ?    9.0633   0.7919      ?      ? 
1 1 1    1   21    4 o   21.186   1.6120  473.053   68.302   0.0000   0.0000  473.053   68.302  ?   ?    21.186   1.6120      ?      ? 
1 1 1    1   21    5 o   12.142   1.4178  157.389   34.431   0.0000   0.0000  157.389   34.431  ?   ?    12.142   1.4178      ?      ? 
1 1 1    1   21    6 o   42.448   1.3846  2005.31   63.668  2030.51  216.188  2002.91   66.623   40.554   2.6654   44.343   0.7512 -3.788452 2.769258 
1 1 1    1   21    7 o   27.404   0.4833  759.325   26.422  690.335   36.970  831.360   37.777   26.120   0.7077   28.687   0.6584 -2.566633 0.9666259 
1 1 1    1   21    8 o   20.476   0.4334  411.804   17.315  477.290   28.476  373.387   21.811   21.716   0.6557   19.236   0.5669 2.479425 0.8667635 
1 1 1    1   21    9 f   35.613   0.3816  1281.06   27.176  1260.19   38.457  1301.88   38.407   35.320   0.5444   35.906   0.5348 -0.5857048 0.7631695 
1 1 1    1   21   10 o   20.471   0.4889  420.069   19.861  452.510   30.441  396.025   26.207   21.143   0.7199   19.798   0.6618 1.345070 0.9778826 
1 1 1    1   21   11 o   24.278   0.3524  601.884   16.489  567.185   26.781  623.068   20.926   23.676   0.5656   24.880   0.4205 -1.204250 0.7048048 
1 1 1    1   21   12 o   35.261   0.8691  1363.21   48.263  1422.37   54.446  1146.18  104.280   37.510   0.7257   33.012   1.5794 4.497997 1.738190 
1 1 1    1   21   13 o   19.084   0.6005  374.859   22.641  394.725   30.289  349.700   34.085   19.697   0.7689   18.470   0.9227 1.226761 1.201047 
1 1 1    1   21   14 o   13.551   0.4343  190.291   10.995  172.357   18.840  199.555   13.541   13.025   0.7232   14.077   0.4810 -1.051955 0.8685542 
1 1 1    1   21   15 o   7.9650   2.3995   93.902   41.376   93.902   41.376   0.0000   0.0000   7.9650   2.3995  ?   ?       ?      ? 
1 1 1    1   21   16 o   17.665   0.5148  325.605   17.227  316.646   29.223  330.376   21.327   17.373   0.8411   17.958   0.5938 -0.5848961 1.029579 
1 1 1    1   21   17 o   12.110   0.5042  152.281   12.180  167.424   17.528  138.143   16.936   12.706   0.6898   11.514   0.7355 1.192563 1.008321 
1 1 1    1   21   18 o   4.2248   1.0234   20.931   12.149  -7.4000   23.427   31.354   14.209   3.3180   1.5280   5.1317   1.3619 -1.813694 2.046853 
1 1 1    1   21   19 o   4.4134   1.0098   25.114   10.866   7.5168   21.616   31.065   12.570   3.6892   1.5957   5.1375   1.2379 -1.448387 2.019590 
1 1 1    1   21   20 o   3.3386   1.0211   3.6006   13.489 -21.1000   24.386   14.489   16.191   2.9445   1.4155   3.7327   1.4720 -0.7882247 2.042210 
1 1 1    1   21   21 o   4.9783   1.3226   31.308   17.716   33.324   27.225   29.828   23.331   5.0786   1.9341   4.8780   1.8046 0.2006059 2.645238 
1 1 1    1   22    0 o   48.810   2.8165  2639.49  272.855   0.0000   0.0000  2639.49  272.855   48.810   2.8165   48.810   2.8165 -0.000000 0.000000 
1 1 1    1   22    1 o   21.682   0.7329  476.300   31.781   0.0000   0.0000  476.300   31.781  ?   ?    21.682   0.7329      ?      ? 
1 1 1    1   22    2 o   24.637   0.5973  612.085   29.431   0.0000   0.0000  612.085   29.431  ?   ?    24.637   0.5973      ?      ? 
1 1 1    1   22    4 o   20.915   1.1290  466.351   47.188  442.343   66.320  490.967   67.155   20.343   1.6301   21.488   1.5626 -1.145140 2.258056 
1 1 1    1   22    5 o   21.476   1.6442  499.727   70.622  499.727   70.622   0.0000   0.0000   21.476   1.6442  ?   ?       ?      ? 
1 1 1    1   22    6 o   25.986   0.9377  660.591   33.555  639.927   35.965  799.445   93.230   25.073   0.7172   26.899   1.7329 -1.826588 1.875500 
1 1 1    1   22    7 o   52.798   0.4213  2802.16   41.226  2839.25   73.968  2785.45   49.653   52.965   0.6983   52.632   0.4717 0.3327484 0.8426679 
1 1 1    1   22    8 o   21.514   0.4476  465.919   18.741  458.927   23.816  477.289   30.369   21.330   0.5583   21.699   0.6998 -0.3690834 0.8951885 
1 1 1    1   22    9 o   12.855   0.8225  170.301   15.681  178.847   38.601  168.612   17.161   12.833   1.5040   12.877   0.6664 -0.4415703E-01 1.645027 
1 1 1    1   22   10 o   5.0809   0.8174   30.012   8.2599   38.000   10.298   15.600   13.832   6.1195   0.8414   4.0423   1.4016 2.077172 1.634728 
1 1 1    1   22   11 o   7.0816   0.6082   52.670   8.2192   45.040   13.222   57.475   10.493   6.6281   0.9974   7.5350   0.6963 -0.9069500 1.216385 
1 1 1    1   22   12 o   20.323   0.5370  423.509   21.803  412.138   31.318  434.203   30.371   20.044   0.7812   20.602   0.7371 -0.5580597 1.074072 
1 1 1    1   22   13 f   17.108   0.4902  301.878   15.876  283.226   26.767  312.001   19.719   16.647   0.8040   17.569   0.5612 -0.9226780 0.9804585 
1 1 1    1   22   14 o   5.2763   1.0022   31.107   10.478   36.800   17.514   27.932   13.077   5.5973   1.5236   4.9552   1.3024 0.6420584 2.004427 
1 1 1    1   22   15 o   6.0889   1.5920   51.755   27.459   96.363   42.497   19.784   35.977   7.5606   2.4556   4.6171   2.0267 2.943479 3.183969 
1 1 1    1   22   16 f   7.5039   0.9056   60.391   12.967   85.174   20.491   43.839   16.746   8.8571   1.1567   6.1506   1.3936 2.706473 1.811100 
1 1 1    1   22   17 o   4.5744   1.1859   23.202   14.364   39.713   22.904   12.500   18.440   5.3958   1.8050   3.7530   1.5385 1.642832 2.371749 
1 1 1    1   22   18 o   6.1690   1.1225   51.603   14.722   32.307   22.929   65.136   19.203   4.9429   1.7953   7.3952   1.3480 -2.452235 2.244999 
1 1 1    1   22   19 o   3.0174   1.2993   3.5029   14.200   0.0000   0.0000   3.5029   14.200  ?   ?    3.0174   1.2993      ?      ? 
1 1 1    1   22   20 o   4.3999   1.0418   21.062   12.522   1.4044   18.547   37.529   16.975   3.2812   1.4472   5.5185   1.4991 -2.237343 2.083687 
1 1 1    1   23    2 o   25.492   0.9243  655.950   34.200  708.004   87.249  646.500   37.175   25.724   1.6959   25.261   0.7358 0.4629936 1.848662 
1 1 1    1   23    3 o   24.191   0.9188  610.007   33.016  605.145   80.185  611.000   36.230   23.820   1.6831   24.562   0.7375 -0.7418327 1.837632 
1 1 1    1   23    4 o   40.137   1.7800  1878.88  142.889  1880.30  201.550  1877.45  202.606   40.172   2.5086   40.102   2.5261 0.7042694E-01 3.560090 
1 1 1    1   23    5 o   23.938   0.7279  583.300   34.847   0.0000   0.0000  583.300   34.847  ?   ?    23.938   0.7279      ?      ? 
1 1 1    1   23    6 o   6.2471   0.7244   41.352   8.7750   38.600   12.923   43.706   11.953   5.9866   1.1205   6.5075   0.9184 -0.5208712 1.448797 
1 1 1    1   23    7 o   37.348   0.4678  1409.14   34.833  1431.79   51.504  1390.05   47.289   37.610   0.6847   37.087   0.6375 0.5224190 0.9355727 
1 1 1    1   23    8 o   59.593   0.3919  3606.74   45.805  3768.33   59.997  3380.93   70.923   61.247   0.4898   57.939   0.6120 3.307533 0.7838973 
1 1 1    1   23    9 o   10.996   0.4347  121.932   9.5385  111.402   13.104  133.800   13.911   10.491   0.6245   11.501   0.6048 -1.010700 0.8693575 
1 1 1    1   23   10 o   11.752   0.5236  135.346   11.516  125.586   13.803  157.700   20.889   11.121   0.6206   12.383   0.8435 -1.261549 1.047165 
1 1 1    1   23   11 o   21.645   0.4283  482.821   18.025  519.698   23.490  430.019   28.108   22.702   0.5174   20.588   0.6826 2.114521 0.8565423 
1 1 1    1   23   12 o   6.9202   0.6315   50.461   8.7278   52.022   12.155   48.798   12.540   7.0423   0.8630   6.7981   0.9223 0.2442584 1.263098 
1 1 1    1   23   13 o   4.2273   1.0377   19.729   11.388   9.2000   17.112   28.100   15.258   3.5970   1.4792   4.8577   1.4557 -1.260620 2.075409 
1 1 1    1   23   14 o   4.3528   1.1008   22.475   12.149   23.824   17.099   21.100   17.265   4.4457   1.5574   4.2600   1.5562 0.1856327 2.201618 
1 1 1    1   23   15 o   4.3363   1.1050   20.315   13.433   2.5000   22.172   30.646   16.885   3.6192   1.5898   5.0533   1.5352 -1.434063 2.210053 
1 1 1    1   23   16 o   8.2630   0.6983   74.066   11.476   80.881   17.382   68.798   15.280   8.5785   1.0131   7.9476   0.9613 0.6309032 1.396621 
1 1 1    1   23   17 f   3.3647   1.4785   4.0128   19.188   0.0000   0.0000   4.0128   19.188  ?   ?    3.3647   1.4785      ?      ? 
1 1 1    1   23   18 o   5.1011   1.1266   29.322   12.793   50.237   21.561   17.960   15.892   6.1964   1.6921   4.0058   1.4879 2.190608 2.253259 
1 1 1    1   24    1 o   61.206   0.6134  3783.00   75.085   0.0000   0.0000  3783.00   75.085  ?   ?    61.206   0.6134      ?      ? 
1 1 1    1   24    2 f   57.586   0.6215  3344.90   71.574   0.0000   0.0000  3344.90   71.574  ?   ?    57.586   0.6215      ?      ? 
1 1 1    1   24    3 o   82.914   0.5051  6908.82   83.753   0.0000   0.0000  6908.82   83.753  ?   ?    82.914   0.5051      ?      ? 
1 1 1    1   24    4 f   9.8836   1.4089  101.382   27.851   0.0000   0.0000  101.382   27.851  ?   ?    9.8836   1.4089      ?      ? 
1 1 1    1   24    5 o   10.999   1.5033  127.466   33.068   0.0000   0.0000  127.466   33.068  ?   ?    10.999   1.5033      ?      ? 
1 1 1    1   24    6 o   32.298   1.5309  1213.74   98.892  1212.26  139.864  1215.21  139.844   32.275   2.1667   32.322   2.1633 -0.4645157E-01 3.061823 
1 1 1    1   24    7 o   39.630   0.4295  1609.47   32.235  1550.33   54.715  1640.92   39.894   38.963   0.7021   40.296   0.4950 -1.333305 0.8590884 
1 1 1    1   24    8 o   8.8795   0.6026   85.523   9.2702   69.600   17.423   91.811   10.949   8.2194   1.0599   9.5397   0.5739 -1.320279 1.205245 
1 1 1    1   24    9 o   10.682   0.5487  117.681   11.717  118.230   16.852  117.166   16.303   10.702   0.7873   10.663   0.7645 0.3870869E-01 1.097396 
1 1 1    1   24   10 o   20.889   0.8062  453.300   33.680   0.0000   0.0000  453.300   33.680  ?   ?    20.889   0.8062      ?      ? 
1 1 1    1   24   11 o   5.6819   0.7710   35.898   8.4049   34.876   11.295   37.167   12.582   5.6123   1.0447   5.7515   1.1341 -0.1391449 1.541933 
1 1 1    1   24   12 o   5.1675   1.2204   27.377   9.8048   49.805   34.693   25.430   10.221   5.6449   2.1751   4.6901   1.1074 0.9547777 2.440772 
1 1 1    1   24   13 o   4.5301   2.0482   2.8545   39.665   0.0000   0.0000   2.8545   39.665  ?   ?    4.5301   2.0482      ?      ? 
1 1 1    1   24   14 o   13.199   0.4198  182.802   10.604  169.916   17.382  190.442   13.383   12.755   0.6814   13.644   0.4904 -0.8890781 0.8395371 
1 1 1    1   24   15 o   4.5698   0.8697   19.774   10.009   47.867   15.398  -0.7775   13.171   6.4035   1.2472   2.7361   1.2125 3.667363 1.739454 
1 1 1    1   24   16 f   5.5940   1.2518   44.088   15.816   38.800   22.473   49.276   22.262   5.2412   1.7878   5.9468   1.7527 -0.7055821 2.503648 
1 1 1    1   24   17 o   6.2835   1.0458   51.425   13.516   31.761   21.705   63.880   17.275   4.9849   1.7541   7.5822   1.1392 -2.597222 2.091582 
1 1 1    1   25    2 o   17.737   0.5260  317.839   18.661   0.0000   0.0000  317.839   18.661  ?   ?    17.737   0.5260      ?      ? 
1 1 1    1   25    3 o   54.681   0.6266  3024.70   68.522   0.0000   0.0000  3024.70   68.522  ?   ?    54.681   0.6266      ?      ? 
1 1 1    1   25    4 o   45.592   0.6594  2102.65   60.123   0.0000   0.0000  2102.65   60.123  ?   ?    45.592   0.6594      ?      ? 
1 1 1    1   25    5 o   57.899   1.9583  4221.64   78.489  3949.39  395.696  4232.79   80.080   51.158   3.8674   64.639   0.6194 -13.48137 3.916695 
1 1 1    1   25    6 o   20.531   1.7598  509.177   72.260  509.177   72.260   0.0000   0.0000   20.531   1.7598  ?   ?       ?      ? 
1 1 1    1   25    7 o   10.123   0.6429  107.498   13.002  105.000   17.881  110.300   18.938   10.007   0.8934   10.240   0.9248 -0.2325640 1.285851 
1 1 1    1   25    8 o   12.346   0.5397  161.344   12.027  149.600   21.959  166.377   14.375   11.919   0.9211   12.773   0.5627 -0.8537531 1.079426 
1 1 1    1   25    9 o   10.696   0.6223  120.783   13.209  136.900   20.282  108.913   17.406   11.292   0.8981   10.099   0.8617 1.192619 1.244638 
1 1 1    1   25   10 o   23.822   0.5019  579.017   23.912   0.0000   0.0000  579.017   23.912  ?   ?    23.822   0.5019      ?      ? 
1 1 1    1   25   11 o   3.6735   0.8927   14.288   7.9237   14.854   11.438   13.765   10.987   3.7295   1.2754   3.6175   1.2494 0.1120243 1.785438 
1 1 1    1   25   12 o   8.1251   0.7108   71.485   10.701   74.242   19.134   70.231   12.908   8.1052   1.1804   8.1450   0.7924 -0.3979874E-01 1.421669 
1 1 1    1   25   13 o   4.2392   1.3453   1.7206   21.581   36.419   39.910 -12.6188   25.656   5.2020   2.2072   3.2763   1.5388 1.925711 2.690657 
1 1 1    1   25   14 o   7.7431   0.6699   64.969   10.106   86.028   15.047   47.663   13.641   8.9475   0.8408   6.5388   1.0431 2.408669 1.339769 
1 1 1    1   25   15 o   4.6893   1.1810   27.460   14.550   16.990   21.708   36.000   19.606   4.1179   1.6766   5.2607   1.6638 -1.142787 2.362000 
1 1 1    1   25   16 o   4.3428   1.3655   11.001   17.137   25.789   47.574   8.7957   18.370   5.0806   2.2745   3.6050   1.5117 1.475647 2.731056 
1 1 1    1   26    2 o   31.322   0.7359  1011.30   46.099   0.0000   0.0000  1011.30   46.099  ?   ?    31.322   0.7359      ?      ? 
1 1 1    1   26    3 o   34.548   0.5164  1230.62   35.674  1265.20   50.929  1197.30   49.987   35.029   0.7270   34.067   0.7337 0.9624405 1.032822 
1 1 1    1   26    4 o   12.181   0.6566  152.810   15.995   0.0000   0.0000  152.810   15.995  ?   ?    12.181   0.6566      ?      ? 
1 1 1    1   26    5 o   29.003   0.6517  871.273   37.801   0.0000   0.0000  871.273   37.801  ?   ?    29.003   0.6517      ?      ? 
1 1 1    1   26    6 o   4.7478   1.7602   29.627   22.221   0.0000   0.0000   29.627   22.221  ?   ?    4.7478   1.7602      ?      ? 
1 1 1    1   26    7 o   21.523   1.0619  577.764   31.705  599.100   34.880  476.301   76.063   23.986   0.7271   19.060   1.9954 4.926319 2.123717 
1 1 1    1   26    8 o   16.760   0.9693  303.607   30.796  350.508   54.032  281.041   37.479   17.437   1.5494   16.084   1.1651 1.353090 1.938587 
1 1 1    1   26    9 o   12.944   0.9271  176.073   21.122  220.778   42.711  161.600   24.302   13.629   1.5669   12.258   0.9912 1.371058 1.854121 
1 1 1    1   26   10 o   7.3858   0.7622   58.046   10.875   72.100   18.507   50.634   13.440   7.9769   1.1600   6.7946   0.9890 1.182312 1.524408 
1 1 1    1   26   11 f   7.4895   1.1745   86.644   15.383   44.589   35.166   96.596   17.107   5.4964   2.1688   9.4826   0.9020 -3.986283 2.348914 
1 1 1    1   26   12 o   4.7500   0.9723   28.682   9.9218   32.533   12.806   22.899   15.693   5.2068   1.2464   4.2932   1.4926 0.9135833 1.944566 
1 1 1    1   26   13 o   6.6486   1.4871   50.335   16.878  102.170   45.350   42.000   18.185   7.5522   2.5398   5.7450   1.5478 1.807244 2.974264 
1 1 1    1   27    1 o   27.296   0.6919  769.000   37.773   0.0000   0.0000  769.000   37.773  ?   ?    27.296   0.6919      ?      ? 
1 1 1    1   27    2 o   39.901   0.5984  1629.10   47.755   0.0000   0.0000  1629.10   47.755  ?   ?    39.901   0.5984      ?      ? 
1 1 1    1   27    3 o   23.265   0.4879  554.099   22.605  595.900   33.912  520.677   30.324   24.034   0.7055   22.496   0.6740 1.537935 0.9757196 
1 1 1    1   27    4 f   16.326   0.9629  332.003   24.367  235.641   49.514  362.800   27.991   13.951   1.7745   18.700   0.7484 -4.748785 1.925872 
1 1 1    1   27    5 o   32.357   0.6999  1085.20   45.291  1085.20   45.291   0.0000   0.0000   32.357   0.6999  ?   ?       ?      ? 
1 1 1    1   27    6 o   14.903   0.9384  258.806   20.651  250.700   48.609  260.591   22.812   14.034   1.7319   15.772   0.7232 -1.738131 1.876792 
1 1 1    1   27    7 o   15.737   1.2469  323.430   39.179  338.795   55.248  307.888   55.567   16.242   1.7008   15.233   1.8239 1.009534 2.493870 
1 1 1    1   27    8 o   5.4438   0.7232   30.967   6.4747   36.811   13.878   29.341   7.3201   5.5844   1.2711   5.3032   0.6902 0.2811632 1.446418 
1 1 1    1   27    9 o   22.645   1.0204  600.900   23.935  599.213   24.985  619.713   83.432   24.159   0.5171   21.131   1.9742 3.028824 2.040796 
1 1 1    1   27   10 o   4.6409   1.4555   27.369   15.034   27.369   15.034   0.0000   0.0000   4.6409   1.4555  ?   ?       ?      ? 
1 1 1    1   27   11 o   13.678   0.4695  194.641   12.834  191.576   18.422  197.532   17.890   13.561   0.6792   13.795   0.6484 -0.2337027 0.9390536 
1 1 1    1   27   12 o   4.6597   1.2446   25.418   11.818   0.0000   0.0000   25.418   11.818  ?   ?    4.6597   1.2446      ?      ? 
1 1 1    1   28    1 o   12.620   0.7746  168.100   19.551   0.0000   0.0000  168.100   19.551  ?   ?    12.620   0.7746      ?      ? 
1 1 1    1   28    2 o   9.5439   0.8434   97.000   16.098   0.0000   0.0000   97.000   16.098  ?   ?    9.5439   0.8434      ?      ? 
1 1 1    1   28    3 o   25.359   0.7132  672.800   36.171   0.0000   0.0000  672.800   36.171  ?   ?    25.359   0.7132      ?      ? 
1 1 1    1   28    5 o   11.408   1.6458  165.263   37.549  165.263   37.549   0.0000   0.0000   11.408   1.6458  ?   ?       ?      ? 
1 1 1    1   28    8 o   5.7061   2.0583   47.542   30.065   47.542   30.065   0.0000   0.0000   5.7061   2.0583  ?   ?       ?      ? 
1 1 1    1   29    2 o   4.5707   1.1189   24.100   10.146   0.0000   0.0000   24.100   10.146  ?   ?    4.5707   1.1189      ?      ? 
1 1 1    1   29    3 o   9.9118   0.8846  105.100   17.535  105.100   17.535   0.0000   0.0000   9.9118   0.8846  ?   ?       ?      ? 
1 1 1    1   29    4 o   13.902   0.8105  204.200   22.535   0.0000   0.0000  204.200   22.535  ?   ?    13.902   0.8105      ?      ? 
1 1 1    1   29    5 o   15.182   1.0167  294.594   23.085  315.500   26.146  220.679   49.163   17.349   0.7535   13.016   1.8886 4.333730 2.033406 
1 1 1    1   29    6 o   9.0947   1.0141   89.900   18.445   89.900   18.445   0.0000   0.0000   9.0947   1.0141  ?   ?       ?      ? 
1 1 1    2    0    1 o   24.980   1.0808  638.277   53.766  638.277   53.766   0.0000   0.0000   24.980   1.0808   24.980   1.0808 -0.000000 0.000000 
1 1 1    2    0    6 f   49.196   1.3864  2434.50  135.896  2378.65  191.936  2490.65  192.438   48.625   1.9811   49.768   1.9401 -0.000000 0.000000 
1 1 1    2    0    7 o   37.612   1.0339  1422.49   77.453  1357.17  109.086  1488.90  109.990   36.734   1.4904   38.491   1.4333 -0.000000 0.000000 
1 1 1    2    0    8 o   9.0845   0.6656   85.188   11.777   87.500   16.700   82.900   16.610   9.2151   0.9277   8.9539   0.9549 -0.000000 0.000000 
1 1 1    2    0    9 o   12.165   0.5872  150.306   14.071  134.223   19.735  166.937   20.069   11.485   0.8707   12.846   0.7879 -0.000000 0.000000 
1 1 1    2    0   10 o   19.956   0.7160  401.321   28.394  383.729   39.550  420.030   40.788   19.501   1.0205   20.412   1.0047 -0.000000 0.000000 
1 1 1    2    0   11 o   27.856   0.9445  782.225   52.333  760.292   73.629  804.618   74.397   27.456   1.3482   28.255   1.3231 -0.000000 0.000000 
1 1 1    2    0   12 f   5.7856   1.2896   38.100   13.036   38.100   13.036   0.0000   0.0000   5.7856   1.2896   5.7856   1.2896 -0.000000 0.000000 
1 1 1    2    0   13 o   9.3881   1.1638  102.915   16.660   82.386   30.556  111.600   19.874   8.3561   2.1144   10.420   0.9731 -0.000000 0.000000 
1 1 1    2    0   14 o   39.864   1.1671  1617.38   92.635  1681.70  131.076  1553.20  130.936   40.674   1.6171   39.055   1.6834 -0.000000 0.000000 
1 1 1    2    0   15 o   8.4917   0.8758   71.271   11.247   33.129   13.940  142.400   19.036   5.1541   1.5512   11.829   0.8134 -0.000000 0.000000 
1 1 1    2    0   16 o   10.896   0.5983  119.636   11.584  117.050   13.647  126.300   21.909   10.741   0.6405   11.051   1.0107 -0.000000 0.000000 
1 1 1    2    0   17 o   10.333   0.7038  111.460   12.149  111.818   14.055  110.400   24.166   10.476   0.6773   10.190   1.2339 -0.000000 0.000000 
1 1 1    2    0   18 o   5.4225   1.1805   37.499   12.015   23.471   16.168   54.800   17.955   3.9362   1.8398   6.9088   1.4797 -0.000000 0.000000 
1 1 1    2    0   19 o   4.5847   1.1987   27.766   9.5546   26.712   11.247   30.500   18.113   4.6089   1.3980   4.5606   1.9476 -0.000000 0.000000 
1 1 1    2    0   20 o   2.1845   1.3708   2.7905   12.463   2.7905   12.463   0.0000   0.0000   2.1845   1.3708   2.1845   1.3708 -0.000000 0.000000 
1 1 1    2    0   21 o   4.6614   1.4632   32.357   14.303   32.395   18.511   32.300   22.532   4.7299   1.9643   4.5928   2.1692 -0.000000 0.000000 
1 1 1    2    0   22 o   3.7831   1.5186   19.225   19.563  -2.3623   32.840   31.100   24.357   3.1340   2.0622   4.4321   2.2298 -0.000000 0.000000 
1 1 1    2    0   23 o   3.7337   1.5781   17.651   20.233   20.572   33.666   16.000   25.316   3.9617   2.3744   3.5058   2.0794 -0.000000 0.000000 
1 1 1    2    0   24 o   3.2841   2.1813  -4.5278   38.157  -4.5278   38.157   0.0000   0.0000   3.2841   2.1813   3.2841   2.1813 -0.000000 0.000000 
1 1 1    2    0   25 o   3.1780   1.7698   15.088   16.694   15.088   16.694   0.0000   0.0000   3.1780   1.7698   3.1780   1.7698 -0.000000 0.000000 
1 1 1    2    0   26 o   2.8068   1.3281  -5.5705   21.621 -51.4787   43.067   9.9000   25.000   2.5462   1.8232   3.0674   1.9317 -0.000000 0.000000 
1 1 1    2    0   27 o   8.2444   3.8909  162.114   72.481  162.114   72.481   0.0000   0.0000   8.2444   3.8909   8.2444   3.8909 -0.000000 0.000000 
1 1 1    2    0   28 f   2.2178   1.0863  -8.7587   14.246  -7.8960   16.487 -11.3000   28.298   1.9384   1.3287   2.4972   1.7191 -0.000000 0.000000 
1 1 1    2    0   29 o   4.2757   2.0120   31.821   19.366   31.821   19.366   0.0000   0.0000   4.2757   2.0120   4.2757   2.0120 -0.000000 0.000000 
1 1 1    2    1    4 o   88.007   2.0585  7742.46  346.380  7945.71  586.116  7633.38  429.384   88.819   3.2995   87.195   2.4622 1.624931 4.116926 
1 1 1    2    1    6 f  107.748   1.9661 11652.68  423.545 11438.67  589.648 11880.81  608.776  106.729   2.7624  108.767   2.7985 -2.037186 3.932232 
1 1 1    2    1    7 o   77.668   1.4257  6048.11  221.366  5933.82  307.675  6170.76  318.736   76.910   2.0002   78.427   2.0321 -1.516502 2.851350 
1 1 1    2    1    8 o  157.581   2.9049 25181.04  915.412 25554.56  1306.27 24820.58  1283.22  158.725   4.1149  156.436   4.1014 2.288849 5.809802 
1 1 1    2    1    9 o   45.557   1.1511  2081.50  104.860  2042.15  146.772  2122.52  149.864   45.117   1.6266   45.996   1.6291 -0.8790627 2.302103 
1 1 1    2    1   10 o   84.693   1.7888  7260.44  299.497  7310.90  395.559  7192.64  458.478   85.111   2.3238   84.276   2.7201 0.8341980 3.577554 
1 1 1    2    1   11 f   43.461   0.8291  1892.59   72.064  1900.58  102.521  1884.78  101.316   43.552   1.1770   43.371   1.1680 0.1807518 1.658188 
1 1 1    2    1   12 o   49.942   1.0082  2505.95  100.483  2503.56  147.022  2508.05  137.648   49.912   1.4728   49.972   1.3772 -0.6023788E-01 2.016433 
1 1 1    2    1   13 o   21.629   0.6286  469.082   26.329  468.180   33.297  470.587   43.008   21.610   0.7704   21.647   0.9934 -0.3722191E-01 1.257132 
1 1 1    2    1   14 o   5.3518   0.7911   28.803   8.4678   28.803   8.4678   0.0000   0.0000   5.3518   0.7911  ?   ?       ?      ? 
1 1 1    2    1   15 f   6.1922   0.6336   38.865   7.5092   50.367   11.181   29.415   10.135   7.0726   0.7905   5.3117   0.9904 1.760906 1.267213 
1 1 1    2    1   16 o   15.438   0.4337  240.027   13.386  248.775   19.038  231.475   18.825   15.717   0.6057   15.158   0.6209 0.5590639 0.8674031 
1 1 1    2    1   17 o   4.5382   0.7497   21.960   6.7925   15.447   9.3920   29.103   9.8354   3.8295   1.1409   5.2470   0.9731 -1.417511 1.499481 
1 1 1    2    1   18 o   5.0979   0.7711   27.679   7.6300   24.751   10.643   30.775   10.944   4.8081   1.1265   5.3877   1.0534 -0.5796099 1.542288 
1 1 1    2    1   19 o   5.1169   1.0481   28.195   11.603   20.601   16.782   35.148   16.061   4.5438   1.5449   5.6900   1.4168 -1.146219 2.096200 
1 1 1    2    1   20 o   3.1637   0.9043   3.9265   9.0928   9.6681   12.969  -1.6252   12.752   3.5293   1.3371   2.7981   1.2179 0.7311263 1.808641 
1 1 1    2    1   21 o   4.4234   1.0793   17.275   12.444   29.317   17.410   4.7000   17.792   5.2290   1.5523   3.6177   1.5000 1.611318 2.158598 
1 1 1    2    1   22 o   3.5925   0.8398   9.4855   8.0451  -2.0323   10.898   23.277   11.926   2.5451   1.1164   4.6398   1.2549 -2.094695 1.679604 
1 1 1    2    1   23 f   4.1313   0.9135   18.151   9.2347   26.406   11.670   4.3237   15.104   4.9321   1.1955   3.3305   1.3815 1.601651 1.827007 
1 1 1    2    1   24 o   4.1915   0.9908   15.875   9.8330   8.9399   12.450   27.376   16.031   3.3962   1.3044   4.9868   1.4917 -1.590537 1.981561 
1 1 1    2    1   25 o   6.1201   1.9159   44.100   26.063   0.0000   0.0000   44.100   26.063  ?   ?    6.1201   1.9159      ?      ? 
1 1 1    2    1   26 o   4.1952   1.3311   6.8776   20.592   12.400   22.812 -17.4220   47.853   4.0549   1.6913   4.3356   2.0559 -0.2807708 2.662169 
1 1 1    2    1   27 o   3.2059   1.0360  -4.6128   14.948 -20.9000   25.892   3.5290   18.307   3.0876   1.4775   3.3241   1.4528 -0.2365296 2.072089 
1 1 1    2    1   28 o   5.3971   1.5819   37.247   22.552   30.778   24.650   70.476   55.862   4.8217   1.8394   5.9725   2.5743 -1.150825 3.163893 
1 1 1    2    1   29 o   3.7916   1.1371   12.173   14.839   13.318   22.754   11.326   19.574   3.8971   1.6605   3.6861   1.5539 0.2109880 2.274124 
1 1 1    2    2    0 o   18.937   1.1167  363.500   41.959  363.500   41.959   0.0000   0.0000   18.937   1.1167   18.937   1.1167 -0.000000 0.000000 
1 1 1    2    2    4 o   42.624   0.8904  1818.67   75.893  1812.66  106.465  1824.89  108.215   42.553   1.2510   42.696   1.2673 -0.1427460 1.780707 
1 1 1    2    2    5 o   58.953   1.2641  3455.94  144.605  3595.27  237.081  3373.40  182.479   59.877   1.9797   58.030   1.5723 1.847038 2.528138 
1 1 1    2    2    6 o  139.673   2.9361 19605.45  808.253 20214.20  1263.07 19183.31  1051.80  141.397   4.4664  137.949   3.8123 3.447632 5.872151 
1 1 1    2    2    7 o  113.290   2.2515 12970.89  501.105 13122.56  652.541 12752.89  782.321  114.187   2.8573  112.393   3.4803 1.793617 4.502981 
1 1 1    2    2    8 o   92.890   1.6996  8668.65  315.367  8939.95  459.948  8427.94  433.241   94.251   2.4400   91.530   2.3667 2.721581 3.399239 
1 1 1    2    2    9 o   11.197   0.3857  125.405   8.6375  127.808   12.284  123.055   12.147   11.303   0.5434   11.091   0.5476 0.2122107 0.7714702 
1 1 1    2    2   10 o   55.464   1.4005  3103.30  150.615  3058.62  244.133  3130.75  191.377   55.099   2.2154   55.828   1.7140 -0.7292328 2.801021 
1 1 1    2    2   11 o   47.749   1.0605  2264.58   99.348  2398.77  158.516  2177.78  127.494   48.890   1.6211   46.607   1.3677 2.282551 2.121046 
1 1 1    2    2   12 o   36.829   1.0939  1399.79   72.037  1447.12   85.466  1283.67  133.872   37.982   1.1251   35.675   1.8763 2.307236 2.187726 
1 1 1    2    2   13 o   39.503   1.1179  1577.55   88.239  1556.66  121.859  1600.57  127.939   39.236   1.5529   39.770   1.6085 -0.5335350 2.235801 
1 1 1    2    2   14 o   21.368   0.9202  443.453   25.241  489.983   75.399  437.581   26.786   21.855   1.7249   20.881   0.6414 0.9742489 1.840324 
1 1 1    2    2   15 o   16.978   0.4423  287.948   14.767  298.496   23.284  280.849   19.100   17.230   0.6757   16.726   0.5710 0.5041924 0.8845863 
1 1 1    2    2   16 o   8.1917   0.4849   70.681   7.5888   82.955   9.9955   53.977   11.660   9.0814   0.5503   7.3020   0.7984 1.779405 0.9697211 
1 1 1    2    2   17 o   13.110   0.3747  173.124   9.8223  168.319   13.821  178.029   13.962   12.926   0.5346   13.295   0.5251 -0.3693533 0.7493623 
1 1 1    2    2   18 o   3.8027   0.8334   14.946   6.9993   14.181   9.9316   15.701   9.8657   3.7268   1.1848   3.8787   1.1724 -0.1519096 1.666793 
1 1 1    2    2   19 o   5.5123   0.7101   31.583   7.6406   35.812   11.023   27.672   10.600   5.9238   0.9304   5.1008   1.0730 0.8229723 1.420255 
1 1 1    2    2   20 o   3.5664   0.9808   3.5444   9.4860  -2.6227   11.104   20.200   18.249   2.5503   1.1226   4.5824   1.6087 -2.032092 1.961623 
1 1 1    2    2   21 o   3.7786   1.1062   4.7669   13.751   9.9000   19.802  -0.0143   19.111   4.0502   1.6181   3.5070   1.5087 0.5431714 2.212329 
1 1 1    2    2   22 o   5.1280   1.2185   26.782   14.662   32.500   22.537   22.585   19.306   5.4994   1.7883   4.7565   1.6555 0.7428365 2.436967 
1 1 1    2    2   23 o   4.8954   1.6714   24.798   19.643   24.798   19.643   0.0000   0.0000   4.8954   1.6714  ?   ?       ?      ? 
1 1 1    2    2   24 o   4.4919   1.1301   19.928   12.514   21.308   15.548   17.390   21.087   4.5095   1.4863   4.4744   1.7026 0.3503895E-01 2.260114 
1 1 1    2    2   25 o   4.4399   1.1425   19.834   13.663   27.019   16.490   4.1000   24.402   4.9167   1.5215   3.9631   1.7048 0.9536459 2.285015 
1 1 1    2    2   26 o   3.6493   1.5172   8.2405   18.274   8.2405   18.274   0.0000   0.0000   3.6493   1.5172  ?   ?       ?      ? 
1 1 1    2    2   27 o   4.1235   1.0667   15.343   12.727   33.059   18.530  -0.4774   17.510   5.1200   1.6173   3.1271   1.3913 1.992911 2.133418 
1 1 1    2    2   28 o   5.4460   1.3697   43.081   19.227   50.200   25.559   33.800   29.183   5.9219   1.9025   4.9701   1.9711 0.9518137 2.739486 
1 1 1    2    2   29 o   4.8610   1.5587   19.515   19.615   81.401   69.236   14.114   20.453   5.8633   2.6725   3.8588   1.6048 2.004535 3.117315 
1 1 1    2    3    3 o   93.346   2.0185  8738.63  376.105  9085.07  553.118  8440.71  512.937   95.053   2.9095   91.639   2.7987 3.413994 4.037065 
1 1 1    2    3    5 o  136.733   5.9481 19074.50  1626.61   0.0000   0.0000 19074.50  1626.61  ?   ?   136.733   5.9481      ?      ? 
1 1 1    2    3    6 o  121.880   2.2610 14952.91  551.131 15036.55  779.744 14869.41  779.091  122.222   3.1899  121.537   3.2052 0.6849976 4.521974 
1 1 1    2    3    7 o   49.188   1.0942  2423.50  105.167  2424.20  167.660  2423.04  135.036   49.185   1.7044   49.191   1.3726 -0.6183624E-02 2.188339 
1 1 1    2    3    8 o   29.936   0.7714  868.404   44.298  801.647   54.455  998.997   76.164   28.296   0.9622   31.577   1.2060 -3.280502 1.542850 
1 1 1    2    3    9 o   84.293   1.5789  7147.04  266.099  7120.32  371.197  7175.28  381.662   84.137   2.2059   84.449   2.2597 -0.3120193 3.157894 
1 1 1    2    3   10 o   77.365   1.7901  6006.63  259.078  6132.98  457.612  5947.02  314.301   77.839   2.9395   76.890   2.0438 0.9490967 3.580178 
1 1 1    2    3   11 o   49.577   1.2192  2458.33  115.839  2500.13  194.592  2435.38  144.166   49.874   1.9508   49.279   1.4628 0.5952644 2.438315 
1 1 1    2    3   12 o   27.669   0.7658  771.948   42.102  725.658   62.033  811.483   57.328   26.890   1.1534   28.448   1.0076 -1.557711 1.531565 
1 1 1    2    3   13 o   27.340   0.8599  753.453   47.004  752.062   67.280  754.779   65.696   27.313   1.2317   27.367   1.2003 -0.5487823E-01 1.719769 
1 1 1    2    3   14 o   20.369   0.5618  415.177   20.628  421.543   38.861  412.681   24.340   20.454   0.9500   20.284   0.6000 0.1701145 1.123575 
1 1 1    2    3   15 o   14.468   0.4555  210.440   13.181  209.699   18.708  211.171   18.576   14.443   0.6477   14.494   0.6408 -0.5144119E-01 0.9110937 
1 1 1    2    3   16 o   9.4296   0.4861   87.627   8.5223   95.094   15.445   84.359   10.219   9.6989   0.7962   9.1602   0.5578 0.5386734 0.9721693 
1 1 1    2    3   17 f   6.9529   0.7049   51.199   8.9721   53.951   11.166   46.184   15.072   7.2997   0.7648   6.6061   1.1843 0.6936927 1.409764 
1 1 1    2    3   18 o   6.4280   0.6781   45.315   7.8987   52.305   10.081   34.198   12.712   7.1916   0.7009   5.6643   1.1611 1.527322 1.356272 
1 1 1    2    3   19 o   5.3844   0.8461   29.451   8.4997   37.303   14.816   25.600   10.377   5.8749   1.2958   4.8939   1.0883 0.9809990 1.692191 
1 1 1    2    3   20 o   3.6371   0.9035   9.5230   8.6699   1.0988   11.419   20.989   13.322   2.8022   1.1843   4.4720   1.3648 -1.669786 1.807006 
1 1 1    2    3   21 f   5.7532   0.7439   33.184   8.2619   41.003   13.272   28.237   10.557   6.3372   1.0472   5.1693   1.0568 1.167955 1.487719 
1 1 1    2    3   22 o   5.6235   0.9586   38.506   12.245   5.0000   21.058   55.623   15.052   3.8802   1.6222   7.3669   1.0216 -3.486676 1.917111 
1 1 1    2    3   23 o   4.4027   0.8852   13.676   9.4979   40.387   15.723  -1.6715   11.918   6.1123   1.3245   2.6932   1.1747 3.419088 1.770357 
1 1 1    2    3   24 o   3.9379   1.1183   2.6612   14.138   22.947   22.357 -10.8582   18.251   4.8993   1.7737   2.9765   1.3626 1.922746 2.236688 
1 1 1    2    3   25 o   3.4776   1.0582   1.0759   13.627   9.6036   16.547 -16.9000   24.024   3.7098   1.4801   3.2453   1.5127 0.4645333 2.116362 
1 1 1    2    3   26 o   6.1293   1.8074   29.829   42.103 -39.3718   60.649   94.197   58.493   4.6134   2.2215   7.6453   2.8516 -3.031902 3.614774 
1 1 1    2    3   27 o   3.6464   1.0330   10.377   11.849  -0.5623   19.630   16.646   14.862   3.3261   1.4768   3.9667   1.4446 -0.6405807 2.065904 
1 1 1    2    3   28 o   4.5478   1.2965   24.312   18.221   29.500   26.129   19.400   25.423   4.7852   1.8754   4.3103   1.7906 0.4748926 2.592910 
1 1 1    2    3   29 o   3.2213   0.9794   5.0586   11.201   5.3651   17.727   4.8549   14.452   3.3400   1.4448   3.1026   1.3227 0.2374032 1.958832 
1 1 1    2    4    4 o   33.546   0.7652  1117.72   51.135  999.642   69.157  1260.15   75.951   31.606   1.0941   35.486   1.0701 -3.880556 1.530425 
1 1 1    2    4    5 o   67.467   1.2850  4560.17  173.383  4599.73  246.275  4521.30  244.141   67.757   1.8173   67.177   1.8172 0.5801315 2.569982 
1 1 1    2    4    6 o   96.938   1.8403  9448.27  356.780  9534.22  503.934  9361.89  505.194   97.383   2.5874   96.493   2.6178 0.8901749 3.680648 
1 1 1    2    4    7 o   35.976   0.7839  1296.82   55.214  1301.37   71.224  1289.97   87.406   36.059   0.9876   35.893   1.2176 0.1662369 1.567760 
1 1 1    2    4    8 o   69.951   1.4987  4911.77  205.109  4865.66  263.443  4982.74  326.839   69.580   1.8931   70.323   2.3238 -0.7431793 2.997341 
1 1 1    2    4    9 o   42.971   0.8818  1852.83   75.722  1802.87  108.314  1900.59  105.901   42.401   1.2773   43.540   1.2161 -1.139683 1.763620 
1 1 1    2    4   10 o   50.020   1.9276  2756.45  134.689  2217.23  335.893  2859.76  147.027   46.639   3.6010   53.401   1.3766 -6.762360 3.855149 
1 1 1    2    4   11 f   38.216   0.9363  1449.90   68.716  1413.36   85.417  1516.91  115.685   37.555   1.1372   38.877   1.4878 -1.322067 1.872687 
1 1 1    2    4   12 o   34.542   0.8369  1201.09   57.510  1224.53   77.878  1172.98   85.291   34.922   1.1150   34.162   1.2483 0.7605324 1.673804 
1 1 1    2    4   13 o   6.5704   0.5440   38.811   5.9925   52.000   13.385   35.505   6.7016   7.1889   0.9309   5.9519   0.5630 1.237032 1.087934 
1 1 1    2    4   14 o   12.152   0.4510  148.068   10.957  152.362   15.811  144.100   15.197   12.321   0.6416   11.983   0.6341 0.3382015 0.9020709 
1 1 1    2    4   15 o   11.176   0.5510  123.702   11.853  134.010   19.985  118.109   14.722   11.518   0.8675   10.834   0.6794 0.6839113 1.101930 
1 1 1    2    4   16 o   12.385   0.4001  153.426   9.7701  149.799   12.715  158.655   15.266   12.213   0.5206   12.558   0.6078 -0.3458672 0.8002633 
1 1 1    2    4   17 o   10.039   0.4348  102.178   8.6170  105.927   11.439   97.260   13.103   10.260   0.5575   9.8176   0.6673 0.4420586 0.8695190 
1 1 1    2    4   18 o   7.0673   0.7561   54.561   9.7896   62.804   12.610   42.057   15.531   7.8687   0.8013   6.2660   1.2825 1.602629 1.512246 
1 1 1    2    4   19 o   3.6304   0.9469   9.2145   9.5519   19.161   14.203   1.0016   12.907   4.3165   1.4205   2.9444   1.2525 1.372067 1.893798 
1 1 1    2    4   20 o   4.1662   0.9387   17.358   8.9450   22.864   13.113   12.567   12.233   4.6314   1.3396   3.7009   1.3153 0.9305453 1.877359 
1 1 1    2    4   21 o   4.8417   0.9984   23.588   10.973   36.995   15.866   11.298   15.191   5.8662   1.3761   3.8172   1.4469 2.049061 1.996787 
1 1 1    2    4   22 o   3.9089   0.9528   14.484   8.9066   16.678   14.016   12.998   11.535   4.1245   1.4119   3.6933   1.2799 0.4312415 1.905669 
1 1 1    2    4   23 o   6.3072   1.2944   42.712   15.781   0.0000   0.0000   42.712   15.781  ?   ?    6.3072   1.2944      ?      ? 
1 1 1    2    4   24 o   3.7674   1.0787   7.3079   12.413   7.2805   15.964   7.3497   19.740   3.6178   1.4502   3.9171   1.5972 -0.2992454 2.157369 
1 1 1    2    4   25 o   4.6001   0.9870   22.594   10.115   16.101   14.352   29.004   14.259   4.0607   1.4266   5.1396   1.3644 -1.078855 1.973983 
1 1 1    2    4   26 o   3.9138   1.0638   13.309   11.552   18.049   18.229   10.128   14.933   4.2468   1.5904   3.5807   1.4132 0.6661623 2.127503 
1 1 1    2    4   27 o   3.8041   1.1436   5.6497   15.438   15.200   22.539  -2.7902   21.188   4.2254   1.7128   3.3828   1.5159 0.8426025 2.287289 
1 1 1    2    4   28 o   3.6375   1.0520   5.4728   12.124   25.306   20.767  -4.7824   14.933   4.5513   1.6988   2.7236   1.2413 1.827646 2.104016 
1 1 1    2    4   29 o   2.6701   0.8925 -13.8037   12.578 -11.0783   17.906 -16.4584   17.672   2.7579   1.2921   2.5823   1.2315 0.1755459 1.785012 
1 1 1    2    5    3 o   64.198   1.2327  4125.15  157.624  4164.37  234.263  4092.71  213.070   64.471   1.8168   63.924   1.6666 0.5476036 2.465418 
1 1 1    2    5    4 o   65.108   1.2743  4247.86  165.872  4393.38  234.944  4103.25  234.215   66.222   1.7739   63.994   1.8300 2.227707 2.548632 
1 1 1    2    5    5 o   60.337   1.2542  3647.28  148.216  3661.68  234.902  3637.76  191.047   60.421   1.9439   60.254   1.5854 0.1674576 2.508381 
1 1 1    2    5    6 o   89.939   1.7015  8124.93  306.056  8090.56  434.099  8158.89  431.569   89.748   2.4184   90.130   2.3941 -0.3822098 3.403054 
1 1 1    2    5    7 o   85.611   1.5823  7375.90  270.822  7526.63  389.484  7234.80  376.828   86.453   2.2526   84.768   2.2227 1.684830 3.164570 
1 1 1    2    5    8 o   80.085   1.8074  6458.18  271.535  6450.18  330.939  6474.65  475.006   80.114   2.0654   80.055   2.9667 0.5857086E-01 3.614896 
1 1 1    2    5    9 f   60.254   1.1418  3640.31  137.159  3596.53  186.203  3692.23  202.803   59.866   1.5552   60.641   1.6722 -0.7747078 2.283558 
1 1 1    2    5   10 o   44.477   1.2595  2006.11  107.666  1914.30  176.750  2060.28  135.760   43.632   2.0254   45.322   1.4977 -1.689545 2.519051 
1 1 1    2    5   11 f   14.589   1.0843  213.434   31.638   0.0000   0.0000  213.434   31.638  ?   ?    14.589   1.0843      ?      ? 
1 1 1    2    5   12 o   18.547   0.5850  346.074   20.453  341.734   35.317  348.264   25.088   18.450   0.9571   18.644   0.6728 -0.1938305 1.169932 
1 1 1    2    5   13 o   24.959   0.5337  624.415   26.506  643.036   39.789  609.559   35.539   25.287   0.7867   24.631   0.7214 0.6560841 1.067441 
1 1 1    2    5   14 o   12.328   0.4311  152.512   10.566  152.805   15.825  152.276   14.194   12.337   0.6414   12.320   0.5760 0.1660633E-01 0.8621007 
1 1 1    2    5   15 o   18.557   0.4144  345.684   15.123  349.780   23.712  342.876   19.635   18.640   0.6361   18.474   0.5314 0.1661892 0.8288593 
1 1 1    2    5   16 o   5.6691   0.5585   32.443   6.2742   31.492   8.2782   33.726   9.6180   5.5766   0.7422   5.7615   0.8347 -0.1848559 1.116954 
1 1 1    2    5   17 o   12.554   0.4369  159.052   10.969  160.816   15.594  157.326   15.431   12.623   0.6177   12.485   0.6180 0.1377735 0.8737361 
1 1 1    2    5   18 o   2.5468   0.7551   0.2023   6.4333  -2.8891   8.2410   5.0256   10.294   2.1468   0.9549   2.9469   1.1700 -0.8000212 1.510230 
1 1 1    2    5   19 o   3.5315   1.3511   9.4841   13.324   9.4841   13.324   0.0000   0.0000   3.5315   1.3511  ?   ?       ?      ? 
1 1 1    2    5   20 o   5.9192   1.0000   35.521   11.711   23.976   14.897   54.200   18.948   4.7488   1.4418   7.0897   1.3860 -2.340937 1.999950 
1 1 1    2    5   21 o   3.3906   0.9806   3.5529   11.240   12.352   14.149 -11.5000   18.507   3.7980   1.4053   2.9832   1.3680 0.8148875 1.961179 
1 1 1    2    5   22 o   5.0022   1.4150   10.110   19.463   40.356   38.463  -0.3000   22.565   6.2574   2.3166   3.7470   1.6255 2.510425 2.830019 
1 1 1    2    5   23 o   6.0539   1.1137   28.927   11.889   19.198   13.267   68.600   26.790   4.2903   1.3699   7.8175   1.7563 -3.527295 2.227359 
1 1 1    2    5   24 o   3.3201   0.9690   3.5567   10.508   0.0580   14.668   7.2445   15.060   3.0977   1.3268   3.5424   1.4125 -0.4447618 1.937924 
1 1 1    2    5   25 o   3.9032   1.1033   7.9206   13.062   1.7448   17.130   16.499   20.190   3.3929   1.4431   4.4136   1.6692 -1.020636 2.206527 
1 1 1    2    5   26 o   4.8625   1.1888   23.352   16.286  -1.3357   23.041   48.000   23.023   3.5472   1.5858   6.1778   1.7715 -2.630598 2.377644 
1 1 1    2    5   27 o   3.7498   1.0160   13.109   10.449   11.588   17.416   13.964   13.061   3.7807   1.5150   3.7189   1.3543 0.6178188E-01 2.032082 
1 1 1    2    5   28 f   3.9918   1.2989   6.9206   18.373   12.182   19.189 -50.9865   63.660   3.7820   1.5621   4.2017   2.0758 -0.4197156 2.597887 
1 1 1    2    5   29 o   3.8421   1.1773   8.7007   16.510   13.412   20.182  -0.8296   28.705   3.9064   1.6064   3.7778   1.7215 0.1286008 2.354606 
1 1 1    2    6    3 o  107.150   2.8401 11613.45  573.754 11631.46  703.305 11577.60  992.074  107.466   3.2722  106.834   4.6431 0.6323242 5.680274 
1 1 1    2    6    4 o   90.040   1.6579  8142.21  298.542  8071.11  420.834  8214.22  423.582   89.644   2.3473   90.436   2.3419 -0.7921600 3.315739 
1 1 1    2    6    5 f  122.860   2.8620 15061.26  666.943 15987.31  1156.30 14599.58  816.440  125.422   4.6096  120.298   3.3934 5.123726 5.723984 
1 1 1    2    6    6 f  115.306   2.2600 13486.31  520.591 13006.68  744.529 13945.12  728.195  113.254   3.2870  117.357   3.1025 -4.103233 4.519912 
1 1 1    2    6    7 o   29.184   0.6111  852.327   35.666  860.730   50.858  844.195   50.030   29.326   0.8671   29.043   0.8613 0.2828751 1.222201 
1 1 1    2    6    8 o   65.041   1.4109  4252.29  178.939  4291.75  287.489  4227.34  228.623   65.238   2.2034   64.844   1.7629 0.3942871 2.821793 
1 1 1    2    6    9 o   93.528   2.1243  8927.82  378.572  9078.80  471.300  8653.25  635.571   94.847   2.4845   92.209   3.4463 2.637550 4.248550 
1 1 1    2    6   10 o   46.011   1.1302  2155.54   98.346  2031.77  166.620  2221.71  121.832   44.951   1.8534   47.072   1.2941 -2.120659 2.260459 
1 1 1    2    6   11 o   56.738   1.2985  3201.27  141.145  3082.95  174.539  3424.87  239.936   55.320   1.5775   58.155   2.0629 -2.835545 2.596953 
1 1 1    2    6   12 o   25.979   0.7331  675.741   35.440  688.693   63.218  669.805   42.798   26.130   1.2097   25.828   0.8285 0.3020229 1.466189 
1 1 1    2    6   13 o   15.897   0.5219  256.908   14.734  247.264   28.054  260.581   17.314   15.672   0.8950   16.123   0.5369 -0.4511147 1.043746 
1 1 1    2    6   14 o   15.491   0.4635  241.358   14.352  232.576   20.324  250.091   20.268   15.208   0.6682   15.773   0.6425 -0.5655928 0.9269837 
1 1 1    2    6   15 o   11.557   0.5002  136.267   11.265  127.929   17.771  141.867   14.565   11.245   0.7902   11.869   0.6136 -0.6241264 1.000423 
1 1 1    2    6   16 o   3.7664   0.7658   14.830   7.2497  -1.0664   11.665   24.834   9.2541   2.6949   1.1689   4.8379   0.9898 -2.143005 1.531670 
1 1 1    2    6   17 o   9.3362   0.5572   87.832   9.3655   86.986   11.038   90.006   17.694   9.2867   0.5943   9.3858   0.9426 -0.9917450E-01 1.114333 
1 1 1    2    6   18 o   6.0348   0.6094   37.005   7.2918   36.799   9.6870   37.274   11.076   6.0219   0.8043   6.0476   0.9158 -0.2572584E-01 1.218822 
1 1 1    2    6   19 o   3.6746   0.9455   11.686   9.3032   2.9000   15.489   16.644   11.636   3.3186   1.3897   4.0306   1.2825 -0.7120337 1.891042 
1 1 1    2    6   20 f   4.4404   0.9145   21.226   8.6608   24.047   11.246   17.113   13.578   4.7366   1.1889   4.1442   1.3897 0.5924034 1.828903 
1 1 1    2    6   21 o   4.5813   1.0245   16.818   11.166   40.251   18.883   4.2185   13.846   5.9659   1.5636   3.1968   1.3242 2.769096 2.048962 
1 1 1    2    6   22 o   3.4673   1.0097   5.8361   10.980   6.6945   13.702   4.2956   18.356   3.3453   1.3426   3.5894   1.5085 -0.2441180 2.019438 
1 1 1    2    6   23 o   2.8632   0.9055  -4.6132   10.509  -4.7691   13.820  -4.3995   16.183   2.7334   1.2247   2.9929   1.3342 -0.2594798 1.811018 
1 1 1    2    6   24 o   2.9343   0.9525  -3.5670   9.4321 -19.8000   25.525  -1.0000   10.150   3.3534   1.5618   2.5153   1.0907 0.8380573 1.904922 
1 1 1    2    6   25 o   5.4323   1.3555   31.142   14.268   32.382   15.067   20.375   44.404   5.3816   1.3900   5.4831   2.3274 -0.1014729 2.710928 
1 1 1    2    6   26 o   2.9125   0.9364  -6.7604   12.497 -23.0299   20.003   3.6539   16.004   2.6301   1.2688   3.1949   1.3775 -0.5647967 1.872800 
1 1 1    2    6   27 o   6.2006   1.3405   50.602   18.995   34.039   26.768   67.400   26.958   5.2026   1.9313   7.1986   1.8594 -1.995942 2.680900 
1 1 1    2    6   28 o   3.6650   1.0980   8.3293   14.493   18.262   19.822  -3.0792   21.244   4.0883   1.6235   3.2417   1.4786 0.8466749 2.195949 
1 1 1    2    6   29 o   4.7888   1.2287   25.881   14.761   18.097   18.339   40.200   24.874   4.1102   1.5820   5.4674   1.8804 -1.357230 2.457400 
1 1 1    2    7    1 o   60.813   1.9021  3716.70  231.196  3645.20  320.070  3794.70  334.317   60.206   2.6581   61.420   2.7216 -1.213890 3.804281 
1 1 1    2    7    2 o  107.745   4.6849 11805.60  1009.56 11805.60  1009.56   0.0000   0.0000  107.745   4.6849  ?   ?       ?      ? 
1 1 1    2    7    3 o   93.788   2.0287  8844.81  380.424  8975.54  545.943  8721.42  530.395   94.457   2.8899   93.119   2.8480 1.338806 4.057374 
1 1 1    2    7    4 o   57.184   1.2512  3278.91  141.851  3285.14  215.386  3274.14  188.505   57.221   1.8820   57.147   1.6493 0.7401276E-01 2.502439 
1 1 1    2    7    5 o   92.249   1.7126  8579.19  315.937  8643.74  450.810  8516.88  442.901   92.586   2.4346   91.912   2.4094 0.6740799 3.425232 
1 1 1    2    7    6 o   77.004   1.4324  5955.27  220.564  6050.74  315.355  5863.85  308.604   77.607   2.0318   76.401   2.0196 1.205826 2.864778 
1 1 1    2    7    7 o   48.750   1.0112  2386.19   98.278  2370.42  144.603  2399.72  133.977   48.593   1.4879   48.907   1.3697 -0.3138618 2.022364 
1 1 1    2    7    8 o   25.273   0.5386  638.850   27.213  620.288   37.927  658.547   39.069   24.895   0.7617   25.651   0.7615 -0.7562752 1.077117 
1 1 1    2    7    9 o   44.700   1.0246  2004.74   90.995  2011.90  122.019  1995.76  136.580   44.798   1.3619   44.603   1.5311 0.1949692 2.049132 
1 1 1    2    7   10 o   10.562   0.5595  112.738   11.681  103.775   17.487  119.958   15.695   10.178   0.8591   10.945   0.7170 -0.7679033 1.118982 
1 1 1    2    7   11 o   36.009   0.8225  1265.61   51.152  1381.72  104.817  1229.31   58.604   37.009   1.4161   35.008   0.8370 2.001427 1.644969 
1 1 1    2    7   12 o   28.797   0.5620  832.389   31.289  840.385   51.394  827.679   39.441   28.886   0.8896   28.708   0.6869 0.1780224 1.123940 
1 1 1    2    7   13 o   34.616   0.6073  1205.85   41.754  1212.45   62.926  1200.66   55.809   34.687   0.9071   34.545   0.8078 0.1417465 1.214601 
1 1 1    2    7   14 o   6.0449   0.6548   38.304   7.4639   34.012   11.731   41.224   9.6750   5.6959   1.0690   6.3939   0.7566 -0.6980062 1.309650 
1 1 1    2    7   15 f   11.618   0.3986  136.758   9.1219  129.035   13.945  142.534   12.060   11.323   0.6158   11.913   0.5062 -0.5898771 0.7971042 
1 1 1    2    7   16 o   9.1084   0.5476   84.124   8.8334   83.690   17.013   84.284   10.336   9.0663   0.9382   9.1506   0.5648 -0.8426380E-01 1.095109 
1 1 1    2    7   17 o   4.3324   0.9651   15.493   8.5477   30.200   17.009   10.524   9.8868   5.2906   1.5243   3.3742   1.1841 1.916469 1.930193 
1 1 1    2    7   18 o   8.6917   0.6731   73.700   9.5316   71.114   10.651   84.100   21.359   8.3863   0.6350   8.9970   1.1870 -0.6107569 1.346184 
1 1 1    2    7   19 o   9.0862   0.7093   84.726   12.806   73.877   18.116   95.559   18.104   8.4896   1.0670   9.6829   0.9348 -1.193281 1.418566 
1 1 1    2    7   20 o   4.7541   0.9874   23.055   8.9967   22.688   10.291   24.243   18.531   4.6177   1.1247   4.8906   1.6232 -0.2729526 1.974759 
1 1 1    2    7   21 o   3.5200   1.0865  -2.0246   12.892  -4.4674   15.083   4.6000   24.838   2.9091   1.2930   4.1310   1.7464 -1.221866 2.172930 
1 1 1    2    7   22 o   4.0241   1.0224   3.3337   11.653 -11.8817   14.275   33.718   20.173   2.5130   1.1696   5.5351   1.6773 -3.022082 2.044767 
1 1 1    2    7   23 o   4.3755   1.0621   15.800   9.8487   29.537   20.607   11.734   11.212   5.2132   1.7108   3.5379   1.2590 1.675264 2.124144 
1 1 1    2    7   24 o   5.2878   0.9698   32.570   10.890   43.031   14.337   18.302   16.744   6.2914   1.1828   4.2841   1.5371 2.007309 1.939527 
1 1 1    2    7   25 o   5.2154   1.3991   4.3858   14.651  -6.6529   15.536   93.114   44.046   2.7438   1.2565   7.6870   2.5001 -4.943242 2.798105 
1 1 1    2    7   26 o   3.3023   0.9934   2.3272   12.473   16.530   17.236 -13.2871   18.072   3.9138   1.5261   2.6907   1.2722 1.223085 1.986832 
1 1 1    2    7   27 o   4.7648   1.3313   27.047   18.456   19.168   23.657   39.300   29.501   4.2624   1.7445   5.2673   2.0116 -1.004886 2.662634 
1 1 1    2    7   28 o   3.8354   1.1513   7.1882   16.698   28.249   23.665 -13.6921   23.563   4.6171   1.7915   3.0538   1.4465 1.563258 2.302619 
1 1 1    2    8    0 o   67.098   2.9626  4545.50  395.809  4545.50  395.809   0.0000   0.0000   67.098   2.9626   67.098   2.9626 -0.000000 0.000000 
1 1 1    2    8    1 o   79.528   3.4755  6397.90  552.802  6397.90  552.802   0.0000   0.0000   79.528   3.4755  ?   ?       ?      ? 
1 1 1    2    8    2 o  110.349   4.8408 12505.80  1068.36 12505.80  1068.36   0.0000   0.0000  110.349   4.8408  ?   ?       ?      ? 
1 1 1    2    8    3 o   34.532   0.7359  1194.27   50.826  1197.09   71.731  1191.43   72.026   34.573   1.0374   34.491   1.0441 0.8216095E-01 1.471849 
1 1 1    2    8    4 o   51.866   1.2038  2660.75  122.416  2512.92  156.423  2894.37  196.642   50.050   1.5627   53.682   1.8315 -3.632744 2.407588 
1 1 1    2    8    5 o   6.5372   0.3869   42.853   5.0410   41.328   7.3676   44.196   6.9122   6.4274   0.5731   6.6469   0.5200 -0.2195387 0.7738466 
1 1 1    2    8    6 o   46.815   1.3966  2168.25  121.690  2105.39  146.298  2309.40  219.233   45.786   1.5976   47.844   2.2911 -2.058216 2.793155 
1 1 1    2    8    7 o   43.649   0.9852  1914.39   84.177  1892.53  133.126  1928.96  108.656   43.428   1.5327   43.870   1.2384 -0.4422112 1.970480 
1 1 1    2    8    8 o   52.996   1.1818  2799.52  123.501  2708.09  160.512  2932.19  193.348   51.957   1.5447   54.035   1.7891 -2.077763 2.363663 
1 1 1    2    8    9 o   36.761   0.8615  1359.61   63.054  1398.30   85.914  1314.44   92.829   37.336   1.1506   36.186   1.2827 1.150421 1.723095 
1 1 1    2    8   10 o   48.470   1.0475  2367.14  101.059  2350.20  136.205  2387.90  150.736   48.296   1.4101   48.644   1.5494 -0.3478622 2.094993 
1 1 1    2    8   11 o   7.0124   0.4620   48.112   5.7245   51.936   11.303   46.792   6.6390   7.1902   0.7860   6.8345   0.4857 0.3557162 0.9239411 
1 1 1    2    8   12 o   4.4795   0.6160   20.753   5.3834   16.686   7.6169   24.812   7.6096   3.9902   0.9650   4.9688   0.7657 -0.9786572 1.231913 
1 1 1    2    8   13 o   10.469   0.4733  111.274   9.3082  107.124   16.070  113.370   11.419   10.310   0.7793   10.628   0.5372 -0.3177280 0.9465153 
1 1 1    2    8   14 o   13.280   0.5013  177.887   12.834  178.617   21.197  177.464   16.125   13.285   0.7978   13.275   0.6074 0.9557724E-02 1.002668 
1 1 1    2    8   15 o   10.852   0.5835  123.978   10.230  113.200   21.949  126.969   11.563   10.479   1.0473   11.226   0.5150 -0.7475443 1.167095 
1 1 1    2    8   16 o   6.5038   0.5944   43.420   7.6086   34.474   10.703   52.560   10.818   5.8092   0.9212   7.1985   0.7514 -1.389259 1.188813 
1 1 1    2    8   17 o   9.6502   0.5716   98.426   9.6059  103.054   11.278   86.201   18.332   10.117   0.5574   9.1836   0.9981 0.9331493 1.143182 
1 1 1    2    8   18 o   4.0129   0.9376   16.537   8.7210   19.386   10.638   10.700   15.229   4.2670   1.1976   3.7588   1.4429 0.5082204 1.875187 
1 1 1    2    8   19 o   7.5505   0.6595   56.971   9.8516   48.390   12.905   68.955   15.251   6.8829   0.9375   8.2181   0.9279 -1.335192 1.319043 
1 1 1    2    8   20 o   5.1462   1.0139   29.392   11.027   20.700   17.481   35.137   14.211   4.5772   1.5763   5.7152   1.2756 -1.138026 2.027770 
1 1 1    2    8   21 f   6.6267   1.6691   46.805   28.112   57.384   40.236   36.714   39.295   7.1019   2.3923   6.1515   2.3282 0.9503846 3.338185 
1 1 1    2    8   22 o   4.1800   1.1392   13.300   13.451   15.700   19.690   11.200   18.419   4.3513   1.6478   4.0086   1.5735 0.3426394 2.278373 
1 1 1    2    8   23 o   3.9599   1.0705   11.289   11.873   16.203   17.611   7.1951   16.075   4.2959   1.5713   3.6239   1.4543 0.6720831 2.141064 
1 1 1    2    8   24 o   3.7437   1.0296   10.824   10.689   5.2438   19.498   13.222   12.781   3.7321   1.5607   3.7553   1.3434 -0.2321672E-01 2.059234 
1 1 1    2    8   25 o   3.7577   1.1662   0.2610   16.939  -7.2882   23.065   9.1000   24.958   3.3978   1.5463   4.1177   1.7462 -0.7198775 2.332463 
1 1 1    2    8   26 o   4.4309   1.7213   20.026   21.867   20.026   21.867   0.0000   0.0000   4.4309   1.7213  ?   ?       ?      ? 
1 1 1    2    8   27 o   3.1623   1.0685 -19.5278   18.865 -37.1000   31.920 -10.0948   23.387   3.1405   1.5349   3.1842   1.4870 -0.4370809E-01 2.137034 
1 1 1    2    8   28 o   3.7678   1.0522   12.187   13.596 -17.4406   24.456   25.440   16.357   3.0413   1.4500   4.4944   1.5252 -1.453102 2.104465 
1 1 1    2    9    1 o   68.737   2.7721  4847.52  353.340  4915.60  428.222  4702.28  625.448   69.732   3.0705   67.742   4.6164 1.989525 5.544281 
1 1 1    2    9    2 o  111.523   4.8959 12773.00  1092.01   0.0000   0.0000 12773.00  1092.01  ?   ?   111.523   4.8959      ?      ? 
1 1 1    2    9    3 f   52.166   1.3928  2726.22  131.214  2755.10  246.180  2714.76  155.079   52.303   2.3534   52.029   1.4903 0.2741852 2.785575 
1 1 1    2    9    4 o   91.077   1.7073  8379.63  310.999  8380.78  439.511  8378.48  440.128   91.084   2.4127   91.070   2.4164 0.1396179E-01 3.414680 
1 1 1    2    9    5 o   32.093   0.9471  1023.81   51.398  1049.05  107.066  1016.25   58.591   32.326   1.6560   31.859   0.9195 0.4664478 1.894197 
1 1 1    2    9    6 o   29.836   0.6741  891.338   40.221  900.605   57.166  882.253   56.600   29.990   0.9531   29.683   0.9534 0.3071423 1.348113 
1 1 1    2    9    7 o   56.205   1.2629  3156.88  140.066  3078.29  182.678  3268.98  218.185   55.378   1.6494   57.031   1.9129 -1.652664 2.525759 
1 1 1    2    9    8 o   28.765   0.6287  829.286   36.050  825.083   53.143  832.869   49.064   28.695   0.9260   28.835   0.8508 -0.1396160 1.257496 
1 1 1    2    9    9 o   20.455   0.6226  416.082   25.133  399.297   32.682  440.371   39.316   19.958   0.8188   20.952   0.9383 -0.9934635 1.245278 
1 1 1    2    9   10 o   23.925   0.6585  573.486   28.562  580.529   53.268  570.645   33.837   24.000   1.1097   23.850   0.7094 0.1503201 1.317082 
1 1 1    2    9   11 o   18.952   0.5585  365.642   20.540  381.772   26.397  340.888   32.702   19.501   0.6768   18.402   0.8885 1.099384 1.116947 
1 1 1    2    9   12 o   5.0064   0.8519   22.392   5.7950   30.513   17.956   21.448   6.1226   5.3930   1.5698   4.6199   0.6626 0.7730856 1.703899 
1 1 1    2    9   13 o   7.4166   0.5294   54.230   7.4481   59.654   13.011   51.586   9.0839   7.6758   0.8475   7.1573   0.6346 0.5185270 1.058753 
1 1 1    2    9   14 o   13.572   0.8763  206.766   16.431  214.541   17.918  165.657   41.200   14.594   0.6139   12.549   1.6415 2.045270 1.752571 
1 1 1    2    9   15 o   4.9899   0.8753   26.966   7.9298   24.600   15.763   27.768   9.1754   4.8313   1.4863   5.1484   0.9251 -0.3171058 1.750687 
1 1 1    2    9   16 o   4.5421   0.9248   21.194   8.3194   23.600   15.274   20.180   9.9201   4.7342   1.4642   4.3501   1.1300 0.3841906 1.849524 
1 1 1    2    9   17 o   8.5891   0.5113   75.813   8.3664   78.340   10.463   71.333   13.932   8.8095   0.5939   8.3687   0.8324 0.4408226 1.022503 
1 1 1    2    9   18 o   5.3295   0.7770   30.273   7.9902   31.905   10.948   28.413   11.688   5.5008   1.0330   5.1582   1.1610 0.3426585 1.554060 
1 1 1    2    9   19 o   5.0363   0.8192   27.847   8.0387   22.244   12.548   31.747   10.469   4.5739   1.3066   5.4986   0.9883 -0.9246836 1.638318 
1 1 1    2    9   20 o   3.6411   0.9979   9.6977   9.3582   9.1125   10.848   11.400   18.502   3.2959   1.2283   3.9863   1.5731 -0.6904142 1.995818 
1 1 1    2    9   21 o   5.3424   1.0280   39.303   13.098   49.945   13.908 -44.1949   38.956   6.9449   1.0013   3.7399   1.7956 3.205042 2.055912 
1 1 1    2    9   22 o   4.1054   1.2063   7.7010   16.036   13.700   25.447   3.7493   20.653   4.4817   1.8188   3.7291   1.5853 0.7525561 2.412675 
1 1 1    2    9   23 o   4.0646   1.1367   9.8892   13.575   4.6592   17.560   17.659   21.403   3.5800   1.4877   4.5493   1.7191 -0.9692774 2.273473 
1 1 1    2    9   24 o   6.0760   0.9920   40.872   12.512   57.595   17.514   23.439   17.881   7.4203   1.1801   4.7317   1.5948 2.688575 1.983963 
1 1 1    2    9   25 o   5.9224   1.5180   26.975   21.023   6.2999   23.666  104.335   45.779   3.8123   1.6593   8.0325   2.5426 -4.220180 3.036093 
1 1 1    2    9   26 o   3.8494   1.2022   1.9504   17.727   9.9728   28.396  -3.1730   22.693   4.2406   1.8316   3.4582   1.5577 0.7823334 2.404364 
1 1 1    2    9   27 o   3.7898   1.1806   3.3570   17.542  -8.6158   23.213   19.300   26.786   3.2202   1.4963   4.3593   1.8266 -1.139080 2.361228 
1 1 1    2    9   28 o   3.9716   1.0968   15.876   12.520   19.930   19.078   12.809   16.593   4.2253   1.6167   3.7180   1.4826 0.5072045 2.193571 
1 1 1    2   10    1 f   92.975   4.0890  8869.40  760.344  8869.40  760.344   0.0000   0.0000   92.975   4.0890  ?   ?       ?      ? 
1 1 1    2   10    2 o  103.374   2.9614 10996.54  609.302 10511.30  894.145 11417.19  832.517  101.089   4.4226  105.659   3.9397 -4.569817 5.922836 
1 1 1    2   10    3 o   56.492   1.2584  3205.43  142.171  3231.26  202.469  3180.31  199.680   56.716   1.7849   56.269   1.7743 0.4474030 2.516799 
1 1 1    2   10    4 o   45.445   1.0395  2071.87   93.563  2072.46  142.600  2071.43  123.980   45.441   1.5691   45.450   1.3639 -0.9006500E-02 2.079006 
1 1 1    2   10    5 o   53.097   1.5618  2831.22  162.786  2805.43  210.482  2869.60  256.792   52.828   1.9921   53.365   2.4060 -0.5369644 3.123694 
1 1 1    2   10    6 f   38.551   1.1061  1483.83   72.338  1476.23   82.631  1508.75  149.666   38.384   1.0764   38.719   1.9327 -0.3353157 2.212230 
1 1 1    2   10    7 f   20.714   0.6090  425.538   23.623  442.227   41.850  417.733   28.619   21.003   0.9963   20.426   0.7006 0.5768394 1.217958 
1 1 1    2   10    8 o   12.276   0.5021  156.051   11.676  133.874   19.162  169.149   14.726   11.555   0.8292   12.998   0.5665 -1.442733 1.004214 
1 1 1    2   10    9 o   43.581   0.8021  1924.71   68.084  1872.04  108.684  1958.74   87.346   43.045   1.2624   44.118   0.9899 -1.072495 1.604274 
1 1 1    2   10   10 o   16.809   0.6716  283.644   22.580  283.644   22.580   0.0000   0.0000   16.809   0.6716  ?   ?       ?      ? 
1 1 1    2   10   11 o   11.138   0.4551  125.824   10.028  136.128   13.603  113.558   14.842   11.647   0.5840   10.630   0.6981 1.017198 0.9101489 
1 1 1    2   10   12 o   4.9156   0.6075   25.457   5.4772   23.034   9.2866   26.749   6.7824   4.6756   1.0216   5.1557   0.6578 -0.4801311 1.215078 
1 1 1    2   10   13 o   12.787   0.5322  167.509   13.398  141.738   19.641  189.939   18.324   11.840   0.8294   13.733   0.6671 -1.892655 1.064430 
1 1 1    2   10   14 o   4.6662   1.2068   23.279   11.346   23.279   11.346   0.0000   0.0000   4.6662   1.2068  ?   ?       ?      ? 
1 1 1    2   10   15 o   7.0523   0.7964   51.240   10.923   60.200   16.471   44.207   14.593   7.6530   1.0761   6.4515   1.1742 1.201512 1.592741 
1 1 1    2   10   16 o   5.6011   0.7931   31.911   8.7055   48.242   13.358   19.852   11.478   6.8730   0.9717   4.3293   1.2536 2.543735 1.586106 
1 1 1    2   10   17 o   5.5006   0.6728   30.252   7.0159   19.420   9.1078   46.061   11.003   4.2675   1.0693   6.7337   0.8170 -2.466198 1.345681 
1 1 1    2   10   18 o   7.3985   0.5357   56.328   7.8053   47.787   11.437   63.773   10.679   6.8549   0.8342   7.9422   0.6723 -1.087296 1.071400 
1 1 1    2   10   19 o   4.2320   0.9307   18.403   8.7658   15.352   12.170   21.693   12.636   3.9393   1.3158   4.5247   1.3168 -0.5853667 1.861491 
1 1 1    2   10   20 o   4.7135   0.9325   23.716   9.3300   17.385   13.177   30.082   13.213   4.1459   1.3684   5.2810   1.2672 -1.135135 1.864977 
1 1 1    2   10   21 o   3.7550   0.8379   11.386   8.1519   25.448   11.885  -1.1050   11.202   4.8667   1.2227   2.6434   1.1460 2.223247 1.675797 
1 1 1    2   10   22 o   4.7513   1.4196   9.1162   20.055   8.5000   22.803   11.221   42.144   4.1617   1.7091   5.3409   2.2673 -1.179186 2.839265 
1 1 1    2   10   23 o   3.1158   0.9983  -6.6126   13.179 -19.7000   23.211  -0.3865   16.010   3.0984   1.4579   3.1333   1.3642 -0.3488350E-01 1.996628 
1 1 1    2   10   24 o   4.2352   1.1176   19.161   12.707   21.091   16.690   16.500   19.599   4.3357   1.5368   4.1347   1.6231 0.2010093 2.235217 
1 1 1    2   10   25 o   5.1059   1.2655   34.938   17.587   14.491   26.375   51.309   23.600   4.1191   1.7722   6.0927   1.8070 -1.973598 2.530941 
1 1 1    2   10   26 f   5.3795   1.2267   38.494   14.758   37.500   25.095   39.019   18.247   5.2327   1.8813   5.5263   1.5746 -0.2935328 2.453327 
1 1 1    2   10   27 o   4.0673   1.1805   17.592   15.255   17.664   23.576   17.540   20.008   4.1179   1.7186   4.0168   1.6188 0.1010284 2.360963 
1 1 1    2   10   28 o   3.8846   1.1660   7.6927   15.510   22.111   25.232  -1.0643   19.664   4.5080   1.8175   3.2612   1.4610 1.246778 2.331908 
1 1 1    2   11    0 o   57.983   2.5902  3397.90  299.006  3397.90  299.006   0.0000   0.0000   57.983   2.5902   57.983   2.5902 -0.000000 0.000000 
1 1 1    2   11    1 o   23.811   1.9055  569.809   90.743  569.809   90.743   0.0000   0.0000   23.811   1.9055  ?   ?       ?      ? 
1 1 1    2   11    2 o   95.541   3.4780  9273.87  664.573   0.0000   0.0000  9273.87  664.573  ?   ?    95.541   3.4780      ?      ? 
1 1 1    2   11    3 o   13.329   0.5536  174.761   13.287  184.800   25.336  170.952   15.606   13.586   0.9324   13.072   0.5969 0.5141773 1.107150 
1 1 1    2   11    4 o   38.292   1.4930  1483.53   83.089  1486.01   90.547  1470.34  209.063   38.500   1.1759   38.083   2.7448 0.4166374 2.986097 
1 1 1    2   11    5 f   25.402   0.7413  625.324   35.908  579.800   43.851  717.982   62.561   24.054   0.9115   26.750   1.1694 -2.695744 1.482639 
1 1 1    2   11    6 o   9.3561   0.4199   87.210   7.7870   84.622   10.276   90.700   11.935   9.1945   0.5588   9.5177   0.6270 -0.3232489 0.8398449 
1 1 1    2   11    7 f   12.433   0.6928  155.246   17.050  186.100   24.701  127.169   23.563   13.616   0.9070   11.249   1.0474 2.367491 1.385528 
1 1 1    2   11    8 o   20.515   0.5635  420.710   20.513  427.845   39.661  418.105   23.968   20.610   0.9622   20.420   0.5869 0.1900501 1.127016 
1 1 1    2   11    9 o   6.8045   0.8372   44.730   10.554   56.794   18.847   39.219   12.739   7.3738   1.3267   6.2351   1.0216 1.138710 1.674444 
1 1 1    2   11   10 o   24.828   0.6016  627.175   26.390  607.989   50.725  634.295   30.901   24.521   1.0343   25.136   0.6147 -0.6147804 1.203193 
1 1 1    2   11   11 o   16.535   0.4491  275.352   14.813  268.709   21.578  281.272   20.370   16.342   0.6602   16.728   0.6089 -0.3853016 0.8981065 
1 1 1    2   11   12 o   13.267   0.4861  178.105   12.527  180.501   15.983  174.289   20.170   13.396   0.5965   13.139   0.7676 0.2574968 0.9721231 
1 1 1    2   11   13 o   10.173   0.4881  104.951   9.8079  105.750   12.923  103.866   15.062   10.229   0.6317   10.117   0.7444 0.1122322 0.9762917 
1 1 1    2   11   14 f   4.7446   0.6997   24.024   6.4116   25.927   8.7882   21.859   9.3751   4.9645   0.9190   4.5248   1.0553 0.4396596 1.399366 
1 1 1    2   11   15 o   10.278   0.5609  107.196   11.243  107.525   14.403  106.683   17.987   10.314   0.6982   10.242   0.8781 0.7216454E-01 1.121874 
1 1 1    2   11   16 o   10.399   0.6474  117.899   11.832   94.500   21.628  127.894   14.135   9.5514   1.1322   11.247   0.6284 -1.695708 1.294870 
1 1 1    2   11   17 o   7.4057   0.5660   56.293   8.1054   58.470   10.348   52.836   13.039   7.6076   0.6801   7.2037   0.9050 0.4039040 1.132050 
1 1 1    2   11   18 o   10.067   0.4717  101.683   9.3426   99.211   12.098  105.335   14.706   9.9237   0.6095   10.211   0.7201 -0.2868233 0.9434571 
1 1 1    2   11   19 o   8.5258   0.8078   81.945   11.372   88.603   13.399   64.800   21.502   9.3423   0.7171   7.7094   1.4477 1.632878 1.615600 
1 1 1    2   11   20 o   8.5964   0.5095   75.562   8.7073   78.612   11.838   71.967   12.852   8.7961   0.6729   8.3967   0.7653 0.3993568 1.019078 
1 1 1    2   11   21 o   3.2504   0.9415   5.0766   9.8103  -8.2000   18.418   10.335   11.591   3.0596   1.3883   3.4413   1.2722 -0.3816338 1.883058 
1 1 1    2   11   22 o   4.1311   1.1940   8.5162   15.574   8.4486   20.931   8.6000   23.312   4.0454   1.6466   4.2169   1.7294 -0.1714454 2.387923 
1 1 1    2   11   23 o   3.9496   1.0827   11.735   12.339  -2.3000   22.634   17.671   14.719   3.6779   1.6112   4.2213   1.4468 -0.5433729 2.165428 
1 1 1    2   11   24 o   3.8240   1.0561   10.971   11.275   21.173   19.345   5.7229   13.875   4.4367   1.6429   3.2112   1.3275 1.225565 2.112128 
1 1 1    2   11   25 o   2.7689   1.3074 -16.3253   18.966 -16.3253   18.966   0.0000   0.0000   2.7689   1.3074  ?   ?       ?      ? 
1 1 1    2   11   26 o   3.2203   1.4861  -6.8384   22.320   0.0000   0.0000  -6.8384   22.320  ?   ?    3.2203   1.4861      ?      ? 
1 1 1    2   11   27 o   4.4174   1.2831   22.069   18.199   23.800   25.518   20.278   25.964   4.4904   1.8217   4.3445   1.8075 0.1459846 2.566246 
1 1 1    2   12    0 f   10.689   1.4506  120.675   29.400   0.0000   0.0000  120.675   29.400   10.689   1.4506   10.689   1.4506 -0.000000 0.000000 
1 1 1    2   12    1 o   53.941   3.7348  3008.60  402.917   0.0000   0.0000  3008.60  402.917  ?   ?    53.941   3.7348      ?      ? 
1 1 1    2   12    2 o   34.928   1.1651  1224.21   81.393   0.0000   0.0000  1224.21   81.393  ?   ?    34.928   1.1651      ?      ? 
1 1 1    2   12    3 o   66.846   1.8488  4535.63  233.410  4613.10  403.835  4496.77  286.025   67.066   3.0107   66.625   2.1465 0.4404602 3.697577 
1 1 1    2   12    4 o   48.926   1.0694  2414.52  104.423  2389.79  152.282  2436.47  143.466   48.675   1.5643   49.176   1.4587 -0.5006485 2.138865 
1 1 1    2   12    5 o   38.103   0.8209  1453.36   61.007  1493.25   98.364  1428.43   77.772   38.502   1.2774   37.705   1.0313 0.7973747 1.641752 
1 1 1    2   12    6 o   42.104   1.0937  1793.94   91.298  1846.66  139.382  1754.33  120.827   42.606   1.6357   41.602   1.4522 1.003746 2.187302 
1 1 1    2   12    7 o   8.9987   0.4389   80.220   7.4350   84.320   13.072   78.259   9.0396   9.1615   0.7134   8.8360   0.5115 0.3255081 0.8778442 
1 1 1    2   12    8 o   9.0532   0.4679   83.004   8.2003   79.240   13.235   85.349   10.447   8.8806   0.7452   9.2257   0.5662 -0.3451691 0.9358798 
1 1 1    2   12    9 o   17.650   0.5706  313.539   17.289  314.500   35.011  313.229   19.882   17.634   0.9927   17.666   0.5627 -0.3209686E-01 1.141126 
1 1 1    2   12   10 o   7.7278   0.4547   60.424   6.2534   59.345   11.927   60.834   7.3439   7.6690   0.7776   7.7867   0.4716 -0.1176801 0.9094033 
1 1 1    2   12   11 o   4.5710   0.8553   20.204   5.3773   21.359   17.769   20.087   5.6418   4.6746   1.5897   4.4674   0.6314 0.2071233 1.710518 
1 1 1    2   12   12 o   17.954   0.5725  328.385   18.558  327.900   34.658  328.580   21.973   17.875   0.9695   18.033   0.6092 -0.1588593 1.145009 
1 1 1    2   12   13 o   1.8765   0.8376  -2.5165   6.4012   0.0000   0.0000  -2.5165   6.4012  ?   ?    1.8765   0.8376      ?      ? 
1 1 1    2   12   14 o   4.7202   0.7823   17.834   6.8084   40.700   13.804   10.483   7.8266   6.1960   1.1565   3.2445   1.0538 2.951573 1.564611 
1 1 1    2   12   15 o   8.4201   0.6620   72.735   11.083   63.401   15.567   82.328   15.782   7.8595   0.9903   8.9807   0.8787 -1.121255 1.323925 
1 1 1    2   12   16 o   9.1052   1.0951   92.383   15.861   95.586   18.063   81.598   33.147   9.6855   0.9325   8.5250   1.9817 1.160498 2.190134 
1 1 1    2   12   17 o   10.766   0.4787  116.709   10.287  126.067   15.069  108.541   14.079   11.169   0.6746   10.363   0.6793 0.8061552 0.9573463 
1 1 1    2   12   18 o   8.6817   0.5182   77.028   8.8344   74.871   13.756   78.542   11.525   8.5627   0.8033   8.8008   0.6548 -0.2380724 1.036325 
1 1 1    2   12   19 o   10.852   0.5923  122.720   11.887  127.691   14.483  112.460   20.808   11.238   0.6444   10.467   0.9940 0.7706652 1.184596 
1 1 1    2   12   20 o   6.8645   0.6589   46.846   8.8778   42.026   11.311   54.581   14.327   6.4239   0.8804   7.3051   0.9806 -0.8811364 1.317846 
1 1 1    2   12   21 o   5.8458   0.9475   38.631   10.798   27.052   18.167   44.955   13.427   5.0635   1.6016   6.6281   1.0129 -1.564680 1.894978 
1 1 1    2   12   22 o   3.0188   0.9450  -8.0221   11.522   7.4157   18.112 -18.5166   14.933   3.6903   1.5202   2.3474   1.1230 1.342876 1.889992 
1 1 1    2   12   23 o   4.9810   1.4792   19.059   18.130   13.732   19.510   52.758   49.072   3.9618   1.5979   6.0003   2.4897 -2.038425 2.958367 
1 1 1    2   12   24 o   3.3586   1.0348   4.6570   13.093   1.2534   19.496   7.4534   17.671   3.2799   1.4631   3.4374   1.4639 -0.1575453 2.069685 
1 1 1    2   12   25 o   4.7483   1.5055   12.393   21.371   6.1309   23.103   49.510   56.246   3.7498   1.6356   5.7469   2.5281 -1.997121 3.011042 
1 1 1    2   12   26 o   3.5414   1.1037   5.7442   14.231   2.6381   26.760   6.9690   16.804   3.7178   1.6815   3.3649   1.4302 0.3528767 2.207443 
1 1 1    2   13    2 o   33.282   0.9301  1117.38   61.909  1123.36   87.822  1111.46   87.287   33.370   1.3159   33.193   1.3148 0.1770630 1.860179 
1 1 1    2   13    3 o   52.499   1.0757  2794.44  112.937  2776.09  158.311  2813.45  161.161   52.328   1.5127   52.670   1.5299 -0.3426743 2.151475 
1 1 1    2   13    4 o   7.8299   0.4299   64.703   6.2145   52.426   10.528   71.269   7.6989   7.2249   0.7286   8.4349   0.4564 -1.210039 0.8597190 
1 1 1    2   13    5 o   26.064   0.7204  676.149   33.936  707.900   64.090  663.778   40.005   26.433   1.2123   25.694   0.7785 0.7388458 1.440727 
1 1 1    2   13    6 o   12.412   0.4887  149.508   11.653  172.987   19.980  137.404   14.345   13.120   0.7614   11.703   0.6129 1.416919 0.9774115 
1 1 1    2   13    7 o   39.095   1.4189  1560.76   70.865  1624.68  208.107  1552.38   75.369   38.967   2.6703   39.223   0.9608 -0.2556915 2.837859 
1 1 1    2   13    8 o   18.378   0.4954  340.612   16.518  338.262   30.611  341.578   19.620   18.309   0.8359   18.448   0.5318 -0.1389961 0.9907499 
1 1 1    2   13    9 o   19.196   0.5217  371.174   16.168  373.900   35.705  370.471   18.133   19.183   0.9306   19.208   0.4720 -0.2462769E-01 1.043485 
1 1 1    2   13   10 o   16.497   0.7886  265.928   16.809  293.419   49.737  262.383   17.860   16.835   1.4772   16.158   0.5527 0.6763439 1.577213 
1 1 1    2   13   11 f   10.572   0.7362  107.124   10.358  125.793   30.000  104.597   11.036   10.955   1.3693   10.189   0.5416 0.7659149 1.472495 
1 1 1    2   13   12 o   4.1893   0.9457   18.347   8.3114   19.783   9.5053   13.682   17.130   4.3028   1.1002   4.0758   1.5385 0.2269578 1.891426 
1 1 1    2   13   13 o   10.553   0.4106  112.688   8.5032  109.622   13.280  114.819   11.070   10.423   0.6371   10.683   0.5181 -0.2604275 0.8211350 
1 1 1    2   13   14 o   5.5663   1.3878   33.700   15.396   33.700   15.396   0.0000   0.0000   5.5663   1.3878  ?   ?       ?      ? 
1 1 1    2   13   15 o   6.7037   0.8577   48.837   10.020   43.500   18.622   51.012   11.888   6.3205   1.4963   7.0869   0.8388 -0.7663407 1.715370 
1 1 1    2   13   16 o   15.740   0.3534  249.316   11.123  245.092   15.809  253.458   15.653   15.607   0.5065   15.874   0.4931 -0.2667036 0.7068427 
1 1 1    2   13   17 o   8.3618   0.9403   59.344   10.084   55.207   10.655   94.886   31.227   7.3911   0.7208   9.3325   1.7370 -1.941339 1.880586 
1 1 1    2   13   18 f   14.480   0.4044  212.515   11.552  219.441   15.282  203.282   17.644   14.767   0.5174   14.193   0.6216 0.5738440 0.8087530 
1 1 1    2   13   19 o   8.6350   0.6962   75.991   11.541   79.261   19.394   74.198   14.361   8.7452   1.1088   8.5248   0.8423 0.2204142 1.392477 
1 1 1    2   13   20 o   2.7266   0.8683  -5.4945   9.9518  -5.6076   14.498  -5.3937   13.685   2.7659   1.2455   2.6874   1.2101 0.7851124E-01 1.736582 
1 1 1    2   13   21 o   4.8109   1.1594   16.899   12.987   41.500   24.170   6.9148   15.399   6.1000   1.8331   3.5218   1.4199 2.578207 2.318703 
1 1 1    2   13   22 o   3.5905   0.9403   10.001   9.5477   0.5394   14.372   17.474   12.774   3.0631   1.3127   4.1178   1.3467 -1.054745 1.880681 
1 1 1    2   13   23 f   3.3848   1.1143 -12.6429   17.511  -6.0000   29.038 -16.4393   21.952   3.7667   1.7223   3.0029   1.4144 0.7637432 2.228617 
1 1 1    2   13   24 o   4.3648   1.3178   11.935   20.344   12.800   29.028   11.100   28.521   4.4074   1.8766   4.3222   1.8507 0.8528471E-01 2.635681 
1 1 1    2   13   25 o   3.8287   1.1081   12.693   13.672   6.8646   19.357   18.496   19.313   3.5354   1.5195   4.1220   1.6132 -0.5866468 2.216156 
1 1 1    2   13   26 f   5.7209   1.6591   46.139   26.898   96.264   53.521   29.200   31.113   6.6960   2.6650   4.7459   1.9770 1.950052 3.318209 
1 1 1    2   14    0 o   10.463   1.1240  120.804   20.365  155.716   28.788   85.831   28.814   12.270   1.1995   8.6573   1.9013 -0.000000 0.000000 
1 1 1    2   14    1 o   46.558   2.2642  2358.01  210.827  2331.31  296.958  2385.15  299.364   46.285   3.2079   46.830   3.1963 -0.5452003 4.528457 
1 1 1    2   14    2 o   14.377   0.8367  238.865   16.210  170.086   40.732  251.807   17.669   12.907   1.5779   15.848   0.5575 -2.940735 1.673483 
1 1 1    2   14    3 o   38.564   1.4377  1609.33   75.262  1440.12  198.337  1637.80   81.346   36.832   2.6924   40.296   1.0094 -3.463493 2.875417 
1 1 1    2   14    4 o   11.393   0.4810  131.046   10.584  133.143   13.395  127.563   17.266   11.521   0.5813   11.264   0.7664 0.2567282 0.9619375 
1 1 1    2   14    5 o   22.576   0.6049  503.315   26.037  480.727   31.957  547.917   44.907   21.862   0.7309   23.290   0.9641 -1.428167 1.209807 
1 1 1    2   14    6 o   30.659   0.6974  934.486   41.766  876.013   52.932  1030.95   67.986   29.444   0.8989   31.874   1.0665 -2.430630 1.394737 
1 1 1    2   14    7 o   15.554   0.4966  245.388   14.876  237.781   24.399  249.889   18.768   15.344   0.7951   15.764   0.5953 -0.4200554 0.9932362 
1 1 1    2   14    8 o   36.000   0.5474  1312.60   38.591  1295.28   60.906  1324.21   49.881   35.762   0.8515   36.239   0.6882 -0.4764786 1.094893 
1 1 1    2   14    9 o   18.453   0.4809  347.363   16.576  334.511   28.914  353.655   20.231   18.161   0.7960   18.744   0.5396 -0.5837097 0.9617246 
1 1 1    2   14   10 f   14.697   0.4769  219.090   12.610  215.593   23.632  220.482   14.910   14.585   0.8102   14.810   0.5034 -0.2253580 0.9538066 
1 1 1    2   14   11 o   8.0425   0.5637   65.309   9.0240   75.035   13.306   57.026   12.280   8.5972   0.7738   7.4879   0.8200 1.109227 1.127466 
1 1 1    2   14   12 o   21.069   0.4763  446.878   19.862  438.286   26.165  458.563   30.512   20.844   0.6276   21.293   0.7165 -0.4487724 0.9525051 
1 1 1    2   14   13 o   4.9062   1.0158   23.931   8.6173   27.068   21.530   23.332   9.4033   5.1322   1.7499   4.6803   1.0323 0.4518948 2.031666 
1 1 1    2   14   14 o   14.642   0.4195  215.560   12.270  227.963   17.885  204.531   16.865   15.039   0.5946   14.245   0.5920 0.7933235 0.8390563 
1 1 1    2   14   15 o   3.9332   0.9393   15.046   8.0215   13.800   16.229   15.449   9.2274   4.0312   1.5023   3.8352   1.1279 0.1960497 1.878596 
1 1 1    2   14   16 o   5.8766   0.6736   35.860   7.6496   37.589   10.275   33.710   11.457   6.0907   0.8435   5.6625   1.0504 0.4282146 1.347142 
1 1 1    2   14   17 o   4.3337   0.9877   17.664   9.0309   14.726   10.688   25.000   16.887   3.8044   1.2311   4.8630   1.5448 -1.058530 1.975341 
1 1 1    2   14   18 o   5.2274   0.8744   30.210   8.6095   31.898   10.263   26.201   15.817   5.5646   0.9222   4.8902   1.4859 0.6744061 1.748820 
1 1 1    2   14   19 o   3.6470   1.0199   8.5219   10.719   12.718   17.612   6.0534   13.509   4.0031   1.5477   3.2909   1.3288 0.7121575 2.039880 
1 1 1    2   14   20 o   6.0977   1.3463   24.314   16.875   75.496   36.098   10.000   19.090   8.1808   2.1705   4.0147   1.5936 4.166126 2.692652 
1 1 1    2   14   21 o   4.7849   1.4008   24.958   14.262   24.958   14.262   0.0000   0.0000   4.7849   1.4008  ?   ?       ?      ? 
1 1 1    2   14   22 o   3.2897   1.0780 -12.5065   16.579 -16.0696   21.691  -7.5000   25.712   3.0178   1.4166   3.5617   1.6254 -0.5438340 2.156071 
1 1 1    2   14   23 o   3.3989   1.0711  -9.7606   15.023 -27.9099   18.910   21.300   24.738   2.4145   1.1803   4.3832   1.7878 -1.968742 2.142255 
1 1 1    2   14   24 o   6.8228   1.7320   66.388   24.824   56.731   27.198  114.572   60.752   6.3353   1.9529   7.3103   2.8611 -0.9750261 3.464025 
1 1 1    2   14   25 o   4.0476   1.6391   17.396   20.618   17.396   20.618   0.0000   0.0000   4.0476   1.6391  ?   ?       ?      ? 
1 1 1    2   14   26 o   3.3191   1.0238   3.1564   12.742   0.4818   19.703   5.0794   16.706   3.3200   1.4766   3.3181   1.4185 0.1932859E-02 2.047542 
1 1 1    2   15    1 o   14.340   0.8675  217.173   22.389  190.855   40.569  228.700   26.848   13.631   1.4881   15.050   0.8920 -1.418341 1.734936 
1 1 1    2   15    2 o   38.329   1.5293  1583.89   95.741  1500.76  202.494  1607.82  108.652   37.029   2.7342   39.630   1.3708 -2.600464 3.058649 
1 1 1    2   15    3 o   25.561   1.0824  700.266   38.180  635.068   99.187  711.607   41.368   24.551   2.0200   26.570   0.7785 -2.019535 2.164834 
1 1 1    2   15    4 o   34.147   0.9392  1185.42   62.681  1148.24   80.007  1244.50  100.859   33.543   1.1926   34.752   1.4511 -1.209751 1.878314 
1 1 1    2   15    5 o   22.783   0.4208  523.553   19.103  509.383   28.030  535.842   26.103   22.487   0.6232   23.079   0.5655 -0.5914345 0.8415669 
1 1 1    2   15    6 o   6.6940   0.5460   47.601   6.4245   40.200   11.970   50.596   7.6141   6.2922   0.9512   7.0958   0.5365 -0.8035417 1.092078 
1 1 1    2   15    7 o   18.742   0.4728  362.889   16.621  328.350   28.269  381.137   20.548   18.014   0.7847   19.471   0.5277 -1.456736 0.9455850 
1 1 1    2   15    8 o   5.9563   0.5329   37.112   5.9988   32.229   9.9110   39.935   7.5360   5.6217   0.8815   6.2908   0.5990 -0.6690149 1.065736 
1 1 1    2   15    9 o   11.118   0.4883  125.247   10.827  115.872   15.423  134.357   15.203   10.701   0.7206   11.534   0.6590 -0.8330288 0.9765193 
1 1 1    2   15   10 o   14.481   0.8064  198.253   17.999  245.779   44.154  188.782   19.712   15.306   1.4424   13.656   0.7217 1.649642 1.612900 
1 1 1    2   15   11 o   9.8737   0.5188   97.809   10.187  106.376   15.448   91.218   13.550   10.250   0.7536   9.4976   0.7134 0.7521572 1.037672 
1 1 1    2   15   12 o   12.009   0.8378  142.358   16.771  136.584   18.896  163.787   36.403   11.581   0.8158   12.436   1.4636 -0.8549318 1.675592 
1 1 1    2   15   13 o   5.4172   0.6980   30.575   7.2194   30.890   9.2955   30.095   11.461   5.5147   0.8428   5.3197   1.1130 0.1949749 1.396065 
1 1 1    2   15   14 o   5.7901   0.8679   40.778   8.5624   24.500   17.483   45.914   9.8208   4.8477   1.5751   6.7325   0.7294 -1.884838 1.735746 
1 1 1    2   15   15 o   15.419   0.5359  234.140   15.207  225.101   18.079  256.000   28.117   14.953   0.6045   15.885   0.8850 -0.9322634 1.071770 
1 1 1    2   15   16 o   5.3213   0.8334   30.145   8.1142   29.752   9.7423   31.036   14.661   5.3116   0.9521   5.3311   1.3682 -0.1948166E-01 1.666840 
1 1 1    2   15   17 f   10.791   0.5906  123.946   10.944  129.107   12.749  109.487   21.340   11.302   0.5640   10.279   1.0380 1.022900 1.181291 
1 1 1    2   15   18 o   9.7032   0.5325   98.107   10.014   83.021   15.453  109.028   13.148   9.0216   0.8565   10.385   0.6330 -1.363325 1.065026 
1 1 1    2   15   19 o   6.1833   0.6906   38.981   8.5317   41.291   12.151   36.735   11.982   6.3666   0.9543   5.9999   0.9985 0.3667483 1.381187 
1 1 1    2   15   20 o   10.093   0.5185  104.708   10.394   90.867   14.701  118.543   14.698   9.4069   0.7814   10.778   0.6818 -1.371186 1.037046 
1 1 1    2   15   21 o   4.9627   1.0748   31.680   12.057   12.400   25.031   37.506   13.759   4.1824   1.7598   5.7431   1.2346 -1.560705 2.149686 
1 1 1    2   15   22 o   2.9563   1.3341  -2.9698   16.737  -2.9698   16.737   0.0000   0.0000   2.9563   1.3341  ?   ?       ?      ? 
1 1 1    2   15   23 o   4.7703   1.1297   23.335   13.664   43.121   20.786   8.2781   18.133   5.9075   1.6797   3.6332   1.5110 2.274331 2.259302 
1 1 1    2   15   24 o   4.1886   1.3986  -6.5061   25.013 -15.0000   28.447   22.442   52.516   3.3836   1.5987   4.9937   2.2953 -1.610097 2.797199 
1 1 1    2   15   25 o   4.8012   1.1821   21.654   17.055   56.784   24.745 -10.1331   23.538   6.4146   1.8358   3.1879   1.4897 3.226665 2.364172 
1 1 1    2   16    0 o   9.1532   1.4049   90.851   23.917   0.0000   0.0000   90.851   23.917   9.1532   1.4049   9.1532   1.4049 -0.000000 0.000000 
1 1 1    2   16    1 o   40.547   2.8005  1883.06  227.101  1883.06  227.101   0.0000   0.0000   40.547   2.8005  ?   ?       ?      ? 
1 1 1    2   16    3 o   4.5126   1.2774   21.458   12.049   21.458   12.049   0.0000   0.0000   4.5126   1.2774  ?   ?       ?      ? 
1 1 1    2   16    4 o   4.1528   0.6575   19.050   5.5650   9.8000   8.4404   26.164   7.4018   3.2152   1.0956   5.0904   0.7270 -1.875255 1.314900 
1 1 1    2   16    5 o   15.039   0.5336  232.689   15.830  204.635   23.433  256.235   21.468   14.170   0.8268   15.907   0.6748 -1.736080 1.067256 
1 1 1    2   16    6 o   15.269   0.3704  234.191   10.971  235.864   17.865  233.178   13.900   15.301   0.5838   15.236   0.4562 0.6561375E-01 0.7408587 
1 1 1    2   16    7 o   13.653   0.3859  187.935   10.496  184.415   15.455  190.948   14.299   13.530   0.5711   13.777   0.5190 -0.2463341 0.7717006 
1 1 1    2   16    8 o   28.376   0.6471  822.334   36.695  788.640   52.093  855.521   51.700   27.785   0.9374   28.968   0.8924 -1.182878 1.294263 
1 1 1    2   16    9 o   12.807   0.8209  188.670   12.926  144.003   36.579  195.043   13.818   11.686   1.5651   13.928   0.4961 -2.241879 1.641837 
1 1 1    2   16   10 f   27.045   0.4565  738.727   24.681  728.059   35.333  748.892   34.490   26.849   0.6580   27.241   0.6331 -0.3914070 0.9130810 
1 1 1    2   16   11 o   5.9665   0.9451   29.071   8.2733   55.514   22.664   25.006   8.8866   7.0703   1.6353   4.8628   0.9478 2.207448 1.890117 
1 1 1    2   16   12 o   5.7746   0.7954   34.786   8.9980   29.977   12.436   40.068   13.035   5.2927   1.2022   6.2566   1.0417 -0.9639578 1.590749 
1 1 1    2   16   13 o   7.3302   0.6272   53.854   9.1087   48.319   11.929   61.596   14.107   6.8891   0.8658   7.7713   0.9076 -0.8822126 1.254322 
1 1 1    2   16   14 o   12.505   0.4977  156.456   12.072  152.328   15.219  163.461   19.824   12.298   0.6188   12.712   0.7797 -0.4146481 0.9954063 
1 1 1    2   16   15 o   13.345   0.4829  175.073   11.558  192.556   22.353  168.693   13.504   13.751   0.8128   12.939   0.5218 0.8115959 0.9658616 
1 1 1    2   16   16 o   7.1355   0.5285   51.744   7.5300   56.116   10.886   47.732   10.427   7.4264   0.7329   6.8445   0.7617 0.5819149 1.057053 
1 1 1    2   16   17 o   6.6503   0.6740   47.217   8.4372   55.961   11.403   36.641   12.542   7.4260   0.7678   5.8747   1.1081 1.551257 1.348077 
1 1 1    2   16   18 o   8.3997   0.8379   69.037   13.083  108.574   21.522   45.862   16.477   10.275   1.0473   6.5247   1.3082 3.750016 1.675791 
1 1 1    2   16   19 o   4.7007   1.1198   24.083   12.817   30.129   15.497   11.000   22.798   5.2011   1.4404   4.2002   1.7150 1.000866 2.239680 
1 1 1    2   16   20 o   6.2169   1.3639   45.359   18.689   45.900   25.225   44.700   27.826   6.2606   1.8707   6.1733   1.9853 0.8731318E-01 2.727802 
1 1 1    2   16   21 f   4.2698   1.0646   20.691   12.388  -2.6000   24.222   28.941   14.416   3.5726   1.6092   4.9669   1.3942 -1.394349 2.129187 
1 1 1    2   16   22 o   2.7789   0.9492 -27.3715   15.417 -21.8000   24.325 -31.1122   19.931   3.0614   1.4558   2.4964   1.2185 0.5649939 1.898460 
1 1 1    2   16   23 o   4.5720   2.1441   7.7759   49.499   0.0000   0.0000   7.7759   49.499  ?   ?    4.5720   2.1441      ?      ? 
1 1 1    2   16   24 o   4.5364   1.3775   10.454   13.622   70.476   44.825   4.3462   14.298   6.0276   2.4252   3.0453   1.3073 2.982294 2.755097 
1 1 1    2   16   25 o   3.7098   1.0142   13.527   10.921   3.5219   19.321   18.225   13.238   3.4210   1.4938   3.9987   1.3720 -0.5777156 2.028302 
1 1 1    2   17    0 o   23.996   0.8612  583.005   41.207   0.0000   0.0000  583.005   41.207   23.996   0.8612   23.996   0.8612 -0.000000 0.000000 
1 1 1    2   17    1 o   37.686   2.6758  1649.48  201.683  1649.48  201.683   0.0000   0.0000   37.686   2.6758  ?   ?       ?      ? 
1 1 1    2   17    2 o   26.160   1.0394  728.428   34.942  696.094   99.488  732.978   37.319   25.381   1.9599   26.938   0.6927 -1.557508 2.078707 
1 1 1    2   17    3 o   47.881   1.7381  2532.41  118.967  2609.86  298.897  2517.83  129.682   46.442   3.2180   49.321   1.3147 -2.879009 3.476155 
1 1 1    2   17    4 o   7.9178   0.8186   73.356   9.9948   52.168   20.245   80.185   11.493   6.9235   1.5050   8.9121   0.6448 -1.988547 1.637284 
1 1 1    2   17    5 o   34.983   0.6205  1258.91   41.807  1204.05   68.235  1291.89   52.900   34.271   0.9955   35.695   0.7410 -1.423950 1.241015 
1 1 1    2   17    6 f   24.553   0.5525  604.659   22.467  623.700   48.156  599.361   25.401   24.701   0.9748   24.405   0.5204 0.2965755 1.104991 
1 1 1    2   17    7 o   34.850   0.7508  1244.93   52.333  1247.13   74.079  1242.73   73.943   34.881   1.0619   34.820   1.0618 0.6148911E-01 1.501660 
1 1 1    2   17    8 o   5.4579   0.6231   32.292   6.2512   25.347   10.002   36.745   8.0081   4.8840   1.0548   6.0317   0.6638 -1.147722 1.246280 
1 1 1    2   17    9 o   19.299   0.4657  385.884   16.856  350.034   28.687  404.786   20.831   18.555   0.7730   20.044   0.5196 -1.489090 0.9314599 
1 1 1    2   17   10 o   17.891   0.4645  334.575   15.486  289.820   26.315  358.288   19.154   16.908   0.7782   18.873   0.5074 -1.965290 0.9290166 
1 1 1    2   17   11 o   11.155   0.6469  127.213   13.794  128.193   17.199  125.446   23.092   11.247   0.7646   11.063   1.0436 0.1839390 1.293733 
1 1 1    2   17   12 o   9.9954   0.6094  101.977   12.116  113.654   17.086   90.166   17.184   10.583   0.8072   9.4075   0.9133 1.175920 1.218891 
1 1 1    2   17   13 f   18.737   0.5437  355.744   20.364  343.501   28.795  367.993   28.802   18.410   0.7820   19.064   0.7554 -0.6535168 1.087302 
1 1 1    2   17   14 o   16.092   0.4562  273.478   12.791  236.803   24.332  287.483   15.036   15.269   0.7967   16.914   0.4445 -1.644735 0.9123415 
1 1 1    2   17   15 f   4.6109   0.7927   25.441   9.1782  -5.8000   15.995   40.776   11.207   2.9211   1.3125   6.3008   0.8893 -3.379708 1.585411 
1 1 1    2   17   16 o   3.7096   1.1249   14.337   9.0723   0.0000   0.0000   14.337   9.0723  ?   ?    3.7096   1.1249      ?      ? 
1 1 1    2   17   17 o   5.4684   1.1050   31.967   13.326   46.200   19.185   18.700   18.523   6.4765   1.5091   4.4602   1.6145 2.016234 2.210011 
1 1 1    2   17   18 o   11.966   0.6863  148.876   16.256  169.576   22.723  127.173   23.267   12.856   0.8837   11.076   1.0503 1.780454 1.372648 
1 1 1    2   17   19 o   6.2359   0.9658   49.823   12.897   9.6000   21.728   71.703   16.025   4.1167   1.6768   8.3552   0.9590 -4.238523 1.931689 
1 1 1    2   17   20 o   5.1777   1.2501   33.321   15.122   4.4293   38.498   38.593   16.444   4.5843   2.0496   5.7711   1.4316 -1.186815 2.500101 
1 1 1    2   17   21 o   5.0680   1.0648   35.109   13.056   2.1000   27.724   44.517   14.800   3.8908   1.7395   6.2453   1.2287 -2.354559 2.129648 
1 1 1    2   17   22 o   4.6054   1.4771  -0.6462   17.765 -10.1000   18.771   80.515   55.000   2.8550   1.3329   6.3557   2.6364 -3.500682 2.954189 
1 1 1    2   17   23 o   4.6196   0.9621   30.503   12.297 -22.3000   28.433   42.651   13.638   3.1814   1.5292   6.0578   1.1680 -2.876380 1.924239 
1 1 1    2   17   24 o   4.1075   1.1647   16.744   12.968   13.400   28.721   17.600   14.534   4.2459   1.8379   3.9692   1.4312 0.2766783 2.329428 
1 1 1    2   18    0 o   24.026   0.7612  582.877   36.496   0.0000   0.0000  582.877   36.496   24.026   0.7612   24.026   0.7612 -0.000000 0.000000 
1 1 1    2   18    1 o   25.316   0.7547  663.126   33.792  645.829   64.709  669.612   39.625   24.931   1.2978   25.700   0.7709 -0.7695522 1.509466 
1 1 1    2   18    2 o   31.317   0.6228  989.447   39.010   0.0000   0.0000  989.447   39.010  ?   ?    31.317   0.6228      ?      ? 
1 1 1    2   18    3 o   23.226   0.8943  559.497   25.044  557.013   77.696  559.785   26.456   22.875   1.6983   23.577   0.5611 -0.7023163 1.788594 
1 1 1    2   18    4 o   33.752   1.2406  1233.95   62.258  1184.40  148.540  1244.51   68.571   32.596   2.2785   34.907   0.9822 -2.311607 2.481191 
1 1 1    2   18    5 o   38.950   0.7164  1550.95   55.445  1559.00   83.316  1544.56   74.282   38.992   1.0684   38.908   0.9546 0.8370590E-01 1.432707 
1 1 1    2   18    6 o   54.585   0.8561  3083.63   93.398  3022.70  129.215  3150.29  135.154   54.044   1.1955   55.125   1.2259 -1.080986 1.712277 
1 1 1    2   18    7 o   23.388   0.4514  558.081   18.299  543.304   36.227  563.143   21.203   23.111   0.7837   23.664   0.4480 -0.5529499 0.9027466 
1 1 1    2   18    8 o   29.060   0.5835  856.752   33.732  866.215   50.507  849.132   45.322   29.183   0.8653   28.938   0.7831 0.2451172 1.167074 
1 1 1    2   18    9 o   13.139   0.6033  174.024   15.854   0.0000   0.0000  174.024   15.854  ?   ?    13.139   0.6033      ?      ? 
1 1 1    2   18   10 o   14.400   0.4197  207.286   10.578  212.961   20.930  205.339   12.259   14.502   0.7216   14.298   0.4287 0.2044029 0.8393496 
1 1 1    2   18   11 o   7.3781   0.5602   62.196   6.6760   42.678   13.176   68.937   7.7435   6.4703   1.0182   8.2859   0.4673 -1.815599 1.120322 
1 1 1    2   18   12 o   4.1010   1.3139   17.760   12.196   0.0000   0.0000   17.760   12.196  ?   ?    4.1010   1.3139      ?      ? 
1 1 1    2   18   13 o   2.7517   1.2013  -1.8639   12.488  -1.8639   12.488   0.0000   0.0000   2.7517   1.2013  ?   ?       ?      ? 
1 1 1    2   18   14 o   7.7242   0.8354   63.886   12.414   68.085   16.630   58.600   18.657   8.1048   1.0259   7.3437   1.3188 0.7611399 1.670851 
1 1 1    2   18   15 o   3.3935   1.3941   5.1502   15.178   5.1502   15.178   0.0000   0.0000   3.3935   1.3941  ?   ?       ?      ? 
1 1 1    2   18   16 o   6.0002   1.0421   39.768   12.363   35.500   19.066   42.864   16.240   5.6958   1.6049   6.3047   1.3298 -0.6089172 2.084253 
1 1 1    2   18   17 o   4.4185   1.3812   20.877   13.552   20.877   13.552   0.0000   0.0000   4.4185   1.3812  ?   ?       ?      ? 
1 1 1    2   18   18 o   10.883   0.6367  123.449   13.547  136.125   18.019  106.972   20.544   11.568   0.7788   10.197   1.0074 1.371134 1.273334 
1 1 1    2   18   19 o   2.1565   1.0557 -26.7296   15.287 -26.7296   15.287   0.0000   0.0000   2.1565   1.0557  ?   ?       ?      ? 
1 1 1    2   18   20 f   3.9646   1.3057   0.0117   19.726   8.3665   46.701  -1.8026   21.763   4.5844   2.1275   3.3448   1.5142 1.239601 2.611332 
1 1 1    2   18   21 o   3.7004   1.2435  -8.7135   20.354  -2.9746   22.212 -38.7813   50.842   3.3705   1.5275   4.0303   1.9626 -0.6598363 2.486977 
1 1 1    2   18   22 o   4.5329   1.1677   20.998   17.433 -21.6000   28.812   45.600   21.896   3.2428   1.5536   5.8230   1.7436 -2.580273 2.335315 
1 1 1    2   18   23 o   6.5465   1.9891   61.377   28.343   61.377   28.343   0.0000   0.0000   6.5465   1.9891  ?   ?       ?      ? 
1 1 1    2   19    1 o   21.507   1.1464  478.124   49.310   0.0000   0.0000  478.124   49.310  ?   ?    21.507   1.1464      ?      ? 
1 1 1    2   19    2 o   29.443   0.5611  874.289   33.039   0.0000   0.0000  874.289   33.039  ?   ?    29.443   0.5611      ?      ? 
1 1 1    2   19    3 o   12.563   0.9704  161.992   24.382   0.0000   0.0000  161.992   24.382  ?   ?    12.563   0.9704      ?      ? 
1 1 1    2   19    4 o   45.159   1.6028  2298.48  101.324  2306.60  258.052  2297.00  110.172   43.231   2.9846   47.087   1.1699 -3.856384 3.205664 
1 1 1    2   19    5 o   31.127   1.0928  1047.94   37.394  986.757  125.687  1053.88   39.167   29.927   2.0999   32.327   0.6058 -2.400267 2.185564 
1 1 1    2   19    6 o   18.882   0.4494  355.696   15.920  371.063   28.105  348.435   19.319   19.151   0.7338   18.612   0.5190 0.5392399 0.8987533 
1 1 1    2   19    7 o   39.154   0.5717  1568.42   41.107  1524.80   74.097  1587.81   49.407   38.639   0.9588   39.669   0.6227 -1.030476 1.143323 
1 1 1    2   19    8 o   31.924   0.5922  1042.77   37.378  987.200   56.427  1086.22   49.894   31.117   0.9067   32.732   0.7622 -1.615660 1.184482 
1 1 1    2   19    9 o   8.1884   0.7857   57.665   10.262   88.488   25.135   51.499   11.242   9.2431   1.3596   7.1336   0.7879 2.109512 1.571460 
1 1 1    2   19   10 o   14.475   0.4334  211.474   10.896  212.262   21.679  211.207   12.604   14.456   0.7498   14.495   0.4348 -0.3893185E-01 0.8667627 
1 1 1    2   19   11 o   14.490   1.1003  224.517   31.487  262.315   44.444  186.426   44.616   15.801   1.4063   13.179   1.6926 2.621968 2.200627 
1 1 1    2   19   12 f   6.5765   0.7771   42.642   8.7399   51.600   17.702   39.754   10.050   6.9063   1.3298   6.2466   0.8045 0.6597667 1.554209 
1 1 1    2   19   13 o   12.979   0.5214  168.921   13.193  179.174   21.431  162.664   16.742   13.274   0.8072   12.683   0.6600 0.5915165 1.042716 
1 1 1    2   19   14 o   5.7245   0.8955   30.987   9.5441   53.300   17.477   21.506   11.393   7.0011   1.2959   4.4478   1.2362 2.553321 1.790969 
1 1 1    2   19   15 f   5.1234   0.7845   29.139   7.7822   20.206   12.535   34.741   9.9271   4.3933   1.3201   5.8535   0.8480 -1.460228 1.568977 
1 1 1    2   19   16 o   14.098   0.5146  201.266   13.891  208.941   23.466  197.125   17.236   14.262   0.8227   13.933   0.6185 0.3286285 1.029258 
1 1 1    2   19   17 o   5.0466   1.0082   28.048   9.9135   25.103   19.437   29.083   11.525   4.8998   1.6627   5.1934   1.1408 -0.2936120 2.016389 
1 1 1    2   19   18 o   2.9873   1.3612  -7.1999   17.941   0.0000   0.0000  -7.1999   17.941  ?   ?    2.9873   1.3612      ?      ? 
1 1 1    2   19   19 o   3.4752   1.0665   3.1923   13.084   15.637   22.594  -3.0874   16.049   4.0696   1.6891   2.8808   1.3026 1.188849 2.133026 
1 1 1    2   19   20 o   4.3758   1.5367   22.203   16.652   0.0000   0.0000   22.203   16.652  ?   ?    4.3758   1.5367      ?      ? 
1 1 1    2   19   21 o   4.2478   1.0726   21.988   12.761  -3.7000   25.834   30.279   14.676   3.5241   1.6162   4.9715   1.4107 -1.447386 2.145215 
1 1 1    2   19   22 o   3.8628   1.2053   7.3330   18.296   0.8000   25.381   14.400   26.398   3.6058   1.6336   4.1199   1.7727 -0.5141096 2.410629 
1 1 1    2   20    0 o   9.8691   0.6515   99.108   12.731   0.0000   0.0000   99.108   12.731   9.8691   0.6515   9.8691   0.6515 -0.000000 0.000000 
1 1 1    2   20    1 o   52.801   3.5362  3549.57  373.432   0.0000   0.0000  3549.57  373.432  ?   ?    52.801   3.5362      ?      ? 
1 1 1    2   20    2 o   41.677   0.7983  1761.46   66.537   0.0000   0.0000  1761.46   66.537  ?   ?    41.677   0.7983      ?      ? 
1 1 1    2   20    3 o   44.336   1.4576  2236.45   59.299  2041.53  235.727  2249.61   61.269   41.471   2.8421   47.200   0.6490 -5.729370 2.915238 
1 1 1    2   20    4 o   15.653   0.8002  265.650   15.972  235.247   45.174  269.994   17.074   14.928   1.5131   16.377   0.5213 -1.449514 1.600347 
1 1 1    2   20    5 o   32.399   1.3212  1153.03   79.907  1081.15  137.160  1189.96   98.314   31.142   2.2022   33.657   1.4605 -2.514503 2.642480 
1 1 1    2   20    6 f   32.807   0.4755  1112.84   30.185  964.987   47.241  1214.85   39.241   30.875   0.7650   34.739   0.5648 -3.863401 0.9509395 
1 1 1    2   20    7 o   31.053   0.4678  970.659   23.857  975.100   51.464  969.444   26.924   31.025   0.8294   31.081   0.4331 -0.5535507E-01 0.9356721 
1 1 1    2   20    8 o   19.534   0.5521  388.203   21.367  401.200   32.753  378.572   28.193   19.792   0.8274   19.276   0.7313 0.5164280 1.104269 
1 1 1    2   20    9 o   18.536   0.7722  332.417   16.481  381.907   55.876  327.701   17.249   19.023   1.4687   18.050   0.4778 0.9729843 1.544451 
1 1 1    2   20   10 o   29.456   0.5282  878.064   31.070  943.956   45.339  819.726   42.661   30.497   0.7433   28.416   0.7507 2.081730 1.056428 
1 1 1    2   20   11 o   9.6622   0.5048   93.224   8.7718   98.871   16.740   91.086   10.299   9.8264   0.8518   9.4979   0.5422 0.3285103 1.009685 
1 1 1    2   20   12 o   12.641   0.4862  159.621   11.556  168.118   20.351  155.578   14.039   12.860   0.7912   12.421   0.5651 0.4395218 0.9723285 
1 1 1    2   20   13 o   13.816   0.5148  190.335   13.591  208.324   23.340  181.107   16.717   14.266   0.8180   13.366   0.6254 0.9004221 1.029660 
1 1 1    2   20   14 o   18.280   0.3753  334.753   13.480  342.913   21.252  329.260   17.437   18.456   0.5757   18.103   0.4816 0.3531113 0.7506145 
1 1 1    2   20   15 o   15.599   0.4287  247.096   13.373  251.652   19.119  242.731   18.711   15.739   0.6074   15.459   0.6052 0.2806330 0.8574087 
1 1 1    2   20   16 o   4.7435   1.1405   22.184   14.097   6.3000   19.615   39.156   20.275   3.7125   1.5597   5.7745   1.6644 -2.062007 2.280983 
1 1 1    2   20   17 o   4.8736   1.1035   26.868   12.067   33.300   18.796   22.358   15.738   5.2871   1.6224   4.4601   1.4962 0.8269649 2.207009 
1 1 1    2   20   18 o   3.9355   1.0778   15.949   11.839   16.660   19.343   15.523   14.970   4.0448   1.6045   3.8262   1.4395 0.2186537 2.155648 
1 1 1    2   20   19 o   4.4262   0.9595   21.018   11.562  -3.3759   17.453   40.095   15.434   3.0234   1.3636   5.8291   1.3504 -2.805613 1.919083 
1 1 1    2   20   20 o   4.1323   1.7534   14.666   25.185   0.0000   0.0000   14.666   25.185  ?   ?    4.1323   1.7534      ?      ? 
1 1 1    2   20   21 o   3.8139   1.1629   8.3869   14.364   22.400   27.965   3.3650   16.741   4.4437   1.8644   3.1841   1.3905 1.259636 2.325814 
1 1 1    2   21    0 o   54.376   0.7889  2976.19   85.756   0.0000   0.0000  2976.19   85.756   54.376   0.7889   54.376   0.7889 -0.000000 0.000000 
1 1 1    2   21    1 o   65.332   0.8409  4325.23  109.871   0.0000   0.0000  4325.23  109.871  ?   ?    65.332   0.8409      ?      ? 
1 1 1    2   21    2 o   49.648   0.5872  2480.65   58.308   0.0000   0.0000  2480.65   58.308  ?   ?    49.648   0.5872      ?      ? 
1 1 1    2   21    3 o   37.164   1.2754  1613.74   45.003  1293.36  168.844  1638.24   46.692   33.983   2.4842   40.344   0.5787 -6.360840 2.550729 
1 1 1    2   21    4 o   27.125   0.5346  740.892   29.000   0.0000   0.0000  740.892   29.000  ?   ?    27.125   0.5346      ?      ? 
1 1 1    2   21    5 o   31.537   1.4365  1071.58   90.602   0.0000   0.0000  1071.58   90.602  ?   ?    31.537   1.4365      ?      ? 
1 1 1    2   21    6 o   22.672   0.4829  541.329   20.277  461.900   34.665  582.639   24.999   21.296   0.8139   24.048   0.5198 -2.751387 0.9657035 
1 1 1    2   21    7 o   36.734   0.4398  1388.73   30.004  1286.82   52.370  1438.53   36.608   35.644   0.7346   37.823   0.4839 -2.178520 0.8796935 
1 1 1    2   21    8 o   40.484   0.4156  1706.06   29.260  1552.77   56.623  1761.90   34.177   39.098   0.7241   41.870   0.4081 -2.772144 0.8312123 
1 1 1    2   21    9 o   12.192   0.4624  155.749   10.393  136.671   18.077  165.168   12.702   11.581   0.7805   12.802   0.4961 -1.221908 0.9248006 
1 1 1    2   21   10 o   40.686   0.5209  1677.85   42.357  1591.26   59.525  1766.66   60.285   39.612   0.7514   41.760   0.7218 -2.148514 1.041887 
1 1 1    2   21   11 o   30.796   0.4898  993.935   27.094  899.000   49.678  1034.13   32.325   29.589   0.8395   32.003   0.5050 -2.413597 0.9796697 
1 1 1    2   21   12 o   13.278   0.4899  177.748   12.469  178.546   20.860  177.305   15.554   13.284   0.7852   13.272   0.5860 0.1171494E-01 0.9797383 
1 1 1    2   21   13 o   7.8135   0.7259   69.310   9.7511   50.348   16.853   78.852   11.955   6.8147   1.2836   8.8124   0.6783 -1.997659 1.451841 
1 1 1    2   21   14 o   10.314   0.4870  107.777   9.9629  107.831   15.085  107.736   13.268   10.308   0.7317   10.321   0.6428 -0.1269722E-01 0.9739837 
1 1 1    2   21   15 f   18.577   0.3890  348.939   14.210  374.395   22.542  332.155   18.304   19.102   0.5900   18.053   0.5070 1.049843 0.7779211 
1 1 1    2   21   16 o   13.911   0.4298  200.581   11.646  190.961   18.440  206.963   15.021   13.584   0.6787   14.237   0.5275 -0.6528521 0.8596107 
1 1 1    2   21   17 o   5.1912   1.4840   23.308   17.749   55.022   47.346   18.122   19.146   6.1649   2.4882   4.2175   1.6182 1.947417 2.968089 
1 1 1    2   21   18 f   6.5747   1.0866   55.254   12.493   48.100   26.570   57.284   14.155   5.8749   1.9433   7.2744   0.9729 -1.399457 2.173269 
1 1 1    2   21   19 o   5.1754   1.9467   36.800   27.374   0.0000   0.0000   36.800   27.374  ?   ?    5.1754   1.9467      ?      ? 
1 1 1    2   21   20 o   3.6348   1.4667   12.413   16.447   0.0000   0.0000   12.413   16.447  ?   ?    3.6348   1.4667      ?      ? 
1 1 1    2   21   21 o   5.7022   1.3125   45.090   17.941   31.000   29.372   53.475   22.659   4.9827   1.9770   6.4216   1.7268 -1.438960 2.624961 
1 1 1    2   22    1 f   33.316   1.0548  1137.81   32.571  1201.23  135.512  1133.92   33.555   33.057   2.0497   33.575   0.4997 -0.5177193 2.109698 
1 1 1    2   22    2 o   64.895   2.2466  5063.35   59.714  5091.27  525.924  5062.98   60.103   58.785   4.4733   71.004   0.4232 -12.21927 4.493253 
1 1 1    2   22    3 o   23.829   0.6410  573.610   30.550   0.0000   0.0000  573.610   30.550  ?   ?    23.829   0.6410      ?      ? 
1 1 1    2   22    4 o   40.646   0.4997  1663.72   40.623   0.0000   0.0000  1663.72   40.623  ?   ?    40.646   0.4997      ?      ? 
1 1 1    2   22    5 o   20.788   1.6307  470.986   67.797   0.0000   0.0000  470.986   67.797  ?   ?    20.788   1.6307      ?      ? 
1 1 1    2   22    6 o   28.235   1.1746  874.107   62.059  846.593  106.992  888.057   76.184   27.465   1.9478   29.005   1.3133 -1.539656 2.349175 
1 1 1    2   22    7 o   21.506   0.4444  475.013   18.119  439.903   30.373  494.410   22.575   20.844   0.7286   22.168   0.5092 -1.323923 0.8888959 
1 1 1    2   22    8 o   18.184   0.4738  336.151   13.655  333.800   30.761  336.728   15.239   18.067   0.8513   18.301   0.4163 -0.2336769 0.9476617 
1 1 1    2   22    9 o   6.2775   0.6422   43.947   7.0897   33.521   12.057   49.458   8.7654   5.5730   1.1205   6.9820   0.6277 -1.409017 1.284388 
1 1 1    2   22   10 o   17.677   0.4532  340.870   13.633  264.135   26.003  369.958   16.010   16.152   0.8050   19.202   0.4169 -3.050440 0.9064997 
1 1 1    2   22   11 o   8.3584   0.6354   72.596   10.444   59.988   15.167   83.967   14.403   7.6363   0.9931   9.0806   0.7931 -1.444257 1.270874 
1 1 1    2   22   12 o   13.052   0.6915  173.379   18.049   0.0000   0.0000  173.379   18.049  ?   ?    13.052   0.6915      ?      ? 
1 1 1    2   22   13 o   10.532   0.4885  113.226   10.268  112.131   14.034  114.488   15.063   10.484   0.6693   10.580   0.7119 -0.9590435E-01 0.9770971 
1 1 1    2   22   14 o   10.130   0.6445  108.809   11.928  103.800   21.479  111.042   14.342   9.8611   1.0891   10.398   0.6897 -0.5368423 1.289081 
1 1 1    2   22   15 o   8.5923   0.5422   79.114   8.8781   74.286   14.689   81.893   11.144   8.3054   0.8843   8.8791   0.6275 -0.5737419 1.084350 
1 1 1    2   22   16 o   6.0963   0.8898   41.493   10.452   48.758   15.772   35.805   13.956   6.5851   1.2432   5.6075   1.2735 0.9776096 1.779653 
1 1 1    2   22   17 o   4.6271   1.1789   26.184   13.690   34.000   21.982   21.232   17.497   5.0305   1.7656   4.2237   1.5627 0.8067350 2.357830 
1 1 1    2   22   18 o   6.1624   1.3774   46.157   16.549   0.0000   0.0000   46.157   16.549  ?   ?    6.1624   1.3774      ?      ? 
1 1 1    2   22   19 o   3.8982   1.1248   14.536   13.899   4.8000   24.582   19.110   16.851   3.7111   1.6500   4.0853   1.5292 -0.3741853 2.249637 
1 1 1    2   23    0 o   60.463   3.5229  4238.28  422.703   0.0000   0.0000  4238.28  422.703   60.463   3.5229   60.463   3.5229 -0.000000 0.000000 
1 1 1    2   23    1 o   29.480   0.5158  874.650   30.414   0.0000   0.0000  874.650   30.414  ?   ?    29.480   0.5158      ?      ? 
1 1 1    2   23    2 o   43.089   0.4722  1866.35   40.693   0.0000   0.0000  1866.35   40.693  ?   ?    43.089   0.4722      ?      ? 
1 1 1    2   23    3 o   32.716   0.6313  1080.73   41.308   0.0000   0.0000  1080.73   41.308  ?   ?    32.716   0.6313      ?      ? 
1 1 1    2   23    4 o   15.325   1.0297  249.415   31.550  241.350   43.958  257.984   45.309   15.068   1.4586   15.582   1.4539 -0.5136089 2.059445 
1 1 1    2   23    5 o   14.088   0.7714  202.700   21.736   0.0000   0.0000  202.700   21.736  ?   ?    14.088   0.7714      ?      ? 
1 1 1    2   23    6 f   37.828   1.2616  1614.33   50.732  1550.17  173.916  1620.29   53.039   35.722   2.4343   39.935   0.6641 -4.213200 2.523274 
1 1 1    2   23    7 o   42.153   1.7227  1891.69  145.237   0.0000   0.0000  1891.69  145.237  ?   ?    42.153   1.7227      ?      ? 
1 1 1    2   23    8 o   18.553   0.8916  352.470   28.610  360.548   57.340  349.793   33.012   18.550   1.5456   18.556   0.8895 -0.6530762E-02 1.783265 
1 1 1    2   23    9 o   31.110   0.4629  995.721   26.024  951.900   48.000  1013.97   30.971   30.514   0.7865   31.707   0.4884 -1.192423 0.9258243 
1 1 1    2   23   10 o   15.319   0.4548  240.967   12.850  230.359   22.885  245.851   15.529   15.025   0.7615   15.612   0.4973 -0.5866032 0.9095588 
1 1 1    2   23   11 o   4.1221   0.8117   17.215   6.1886   20.609   12.716   16.161   7.0842   4.3628   1.3337   3.8813   0.9256 0.4815094 1.623447 
1 1 1    2   23   12 o   4.6772   1.9126   19.391   28.408   19.391   28.408   0.0000   0.0000   4.6772   1.9126  ?   ?       ?      ? 
1 1 1    2   23   13 o   3.2562   1.4010   3.8000   16.488   3.8000   16.488   0.0000   0.0000   3.2562   1.4010  ?   ?       ?      ? 
1 1 1    2   23   14 o   5.7240   0.8241   36.893   9.1062   42.663   13.359   31.885   12.446   6.1721   1.1236   5.2760   1.2058 0.8961244 1.648158 
1 1 1    2   23   15 o   9.8797   0.5834  100.885   10.333  106.309   19.694   98.825   12.138   9.9565   0.9890   9.8030   0.6191 0.1535168 1.166790 
1 1 1    2   23   16 f   4.8522   1.3298   23.125   11.857   45.770   43.406   21.299   12.326   5.4731   2.3109   4.2314   1.3164 1.241781 2.659550 
1 1 1    2   23   17 o   4.6167   1.3624   25.496   17.849   20.670   47.616   26.285   19.253   4.7096   2.1723   4.5239   1.6448 0.1856818 2.724758 
1 1 1    2   23   18 o   6.9225   0.8331   49.611   10.824   76.157   18.704   36.244   13.272   8.2685   1.1310   5.5766   1.2236 2.691937 1.666276 
1 1 1    2   24    0 o   63.214   3.6648  4635.05  459.773   0.0000   0.0000  4635.05  459.773   63.214   3.6648   63.214   3.6648 -0.000000 0.000000 
1 1 1    2   24    1 o   27.797   0.4909  776.746   27.290   0.0000   0.0000  776.746   27.290  ?   ?    27.797   0.4909      ?      ? 
1 1 1    2   24    2 o   44.125   1.2866  1995.70   42.635  2157.08  221.085  1989.47   43.450   43.752   2.5265   44.498   0.4882 -0.7457428 2.573277 
1 1 1    2   24    3 o   61.648   0.4358  3814.21   53.733   0.0000   0.0000  3814.21   53.733  ?   ?    61.648   0.4358      ?      ? 
1 1 1    2   24    4 o   28.527   0.4771  817.490   27.219   0.0000   0.0000  817.490   27.219  ?   ?    28.527   0.4771      ?      ? 
1 1 1    2   24    5 o   19.940   0.8425  414.925   25.144  409.073   60.423  416.151   27.652   19.608   1.5408   20.273   0.6820 -0.6652927 1.684973 
1 1 1    2   24    6 o   24.659   0.9404  638.907   24.106  661.841   87.773  637.036   25.070   24.201   1.8134   25.116   0.4991 -0.9148369 1.880817 
1 1 1    2   24    7 o   10.827   0.5394  118.542   11.680   0.0000   0.0000  118.542   11.680  ?   ?    10.827   0.5394      ?      ? 
1 1 1    2   24    8 o   23.624   0.4321  574.959   18.645  535.234   33.556  592.701   22.425   22.971   0.7304   24.276   0.4619 -1.304722 0.8641719 
1 1 1    2   24    9 o   10.702   0.6093  121.579   12.218  114.700   20.963  125.118   15.036   10.379   1.0099   11.024   0.6820 -0.6448212 1.218559 
1 1 1    2   24   10 o   12.896   0.4609  179.483   10.151  152.070   19.706  189.385   11.843   12.104   0.8140   13.689   0.4326 -1.584374 0.9218087 
1 1 1    2   24   11 f   7.3943   0.8168   62.834   11.095   54.300   18.053   68.014   14.064   6.7867   1.3771   8.0020   0.8788 -1.215312 1.633595 
1 1 1    2   24   12 o   5.2309   0.8788   27.999   8.2108   43.200   16.331   22.857   9.4987   5.9850   1.3908   4.4767   1.0745 1.508292 1.757553 
1 1 1    2   24   13 o   10.480   0.6454  115.732   13.477  118.896   20.041  113.119   18.209   10.589   0.9463   10.370   0.8780 0.2193012 1.290873 
1 1 1    2   24   14 o   6.7778   1.2861   64.473   16.353   65.674   18.138   59.255   37.809   7.5886   1.1951   5.9670   2.2776 1.621602 2.572127 
1 1 1    2   24   15 o   4.6670   2.1320   15.749   44.376   15.749   44.376   0.0000   0.0000   4.6670   2.1320  ?   ?       ?      ? 
1 1 1    2   24   16 o   7.0855   0.9348   51.418   11.109   79.861   24.083   43.731   12.520   7.8826   1.5826   6.2884   0.9955 1.594126 1.869639 
1 1 1    2   24   17 o   7.0169   1.4993   55.408   15.827  102.760   51.583   50.487   16.629   7.4716   2.6959   6.5622   1.3128 0.9094234 2.998573 
1 1 1    2   25    0 o   11.113   1.4918  134.652   31.480   0.0000   0.0000  134.652   31.480   11.113   1.4918   11.113   1.4918 -0.000000 0.000000 
1 1 1    2   25    1 o   27.110   0.6616  746.646   35.870   0.0000   0.0000  746.646   35.870  ?   ?    27.110   0.6616      ?      ? 
1 1 1    2   25    2 o   27.633   0.9712  818.563   28.308  792.752  100.110  820.806   29.513   26.735   1.8723   28.531   0.5172 -1.796307 1.942393 
1 1 1    2   25    3 o   32.980   0.5153  1095.59   33.990   0.0000   0.0000  1095.59   33.990  ?   ?    32.980   0.5153      ?      ? 
1 1 1    2   25    4 o   35.343   1.1147  1307.00   35.686  1363.35  150.661  1303.65   36.732   34.711   2.1702   35.975   0.5105 -1.264771 2.229478 
1 1 1    2   25    5 o   35.876   1.3035  1559.35   39.145  1352.03  165.345  1571.66   40.290   32.339   2.5565   39.414   0.5111 -7.075649 2.607062 
1 1 1    2   25    6 o   26.110   1.3376  772.442   69.848   0.0000   0.0000  772.442   69.848  ?   ?    26.110   1.3376      ?      ? 
1 1 1    2   25    7 o   10.539   0.6052  113.416   12.757   0.0000   0.0000  113.416   12.757  ?   ?    10.539   0.6052      ?      ? 
1 1 1    2   25    8 o   12.907   0.8837  178.600   19.029  195.284   40.258  173.800   21.594   12.938   1.5558   12.875   0.8386 0.6261921E-01 1.767419 
1 1 1    2   25    9 o   16.105   0.4383  269.446   12.143  268.426   24.338  269.784   14.011   15.933   0.7638   16.278   0.4304 -0.3442764 0.8766711 
1 1 1    2   25   10 o   4.9136   1.3021   19.443   15.023   10.200   16.980   52.758   32.237   3.6526   1.4844   6.1747   2.1398 -2.522159 2.604254 
1 1 1    2   25   11 o   8.2827   0.8167   79.324   12.195   61.100   19.633   90.773   15.562   7.2584   1.4032   9.3070   0.8360 -2.048547 1.633334 
1 1 1    2   25   12 o   3.3869   0.9299   10.952   8.2890   9.3000   16.740   11.489   9.5406   3.4922   1.4520   3.2817   1.1621 0.2105584 1.859801 
1 1 1    2   25   13 o   10.168   0.6470  110.815   13.129  119.819   19.286  103.036   17.925   10.552   0.9139   9.7833   0.9161 0.7685299 1.293967 
1 1 1    2   25   14 o   6.0567   1.1379   48.611   13.994   48.870   18.935   48.300   20.773   6.1409   1.5435   5.9725   1.6725 0.1684251 2.275899 
1 1 1    2   25   15 o   7.7153   2.8195  119.592   56.679   0.0000   0.0000  119.592   56.679  ?   ?    7.7153   2.8195      ?      ? 
1 1 1    2   26    0 o   57.520   4.6362  5334.59  525.386   0.0000   0.0000  5334.59  525.386   57.520   4.6362   57.520   4.6362 -0.000000 0.000000 
1 1 1    2   26    1 o   16.060   0.8424  275.377   20.974  283.280   48.269  273.538   23.287   15.815   1.5260   16.304   0.7141 -0.4886713 1.684862 
1 1 1    2   26    2 o   19.946   0.5011  403.656   19.991   0.0000   0.0000  403.656   19.991  ?   ?    19.946   0.5011      ?      ? 
1 1 1    2   26    3 o   13.424   0.8065  187.700   21.653   0.0000   0.0000  187.700   21.653  ?   ?    13.424   0.8065      ?      ? 
1 1 1    2   26    4 o   28.469   1.0544  898.855   27.633  982.721  112.123  893.431   28.513   27.306   2.0531   29.633   0.4811 -2.327145 2.108724 
1 1 1    2   26    5 o   8.2586   0.9251   81.674   9.3668   74.905   26.153   82.670   10.032   7.5517   1.7636   8.9654   0.5595 -1.413744 1.850193 
1 1 1    2   26    6 o   36.121   0.6483  1359.28   46.834   0.0000   0.0000  1359.28   46.834  ?   ?    36.121   0.6483      ?      ? 
1 1 1    2   26    7 f   20.977   0.6652  453.641   27.907   0.0000   0.0000  453.641   27.907  ?   ?    20.977   0.6652      ?      ? 
1 1 1    2   26    8 f   24.491   0.4740  618.506   22.968  609.584   34.965  625.278   30.462   24.281   0.7200   24.700   0.6166 -0.4187851 0.9479638 
1 1 1    2   26    9 o   13.471   0.4770  200.186   10.778  164.867   21.219  212.466   12.512   12.475   0.8504   14.466   0.4325 -1.990259 0.9540865 
1 1 1    2   26   10 o   4.7848   1.9265   29.529   28.309   29.529   28.309   0.0000   0.0000   4.7848   1.9265  ?   ?       ?      ? 
1 1 1    2   26   11 o   7.2404   0.8075   58.704   11.686   60.636   16.876   56.924   16.198   7.3506   1.1479   7.1301   1.1359 0.2204785 1.614938 
1 1 1    2   26   12 o   9.3319   0.6669   89.635   11.711   79.162   14.038  113.600   21.236   8.5930   0.8168   10.071   1.0544 -1.477737 1.333757 
1 1 1    2   26   13 o   4.1996   1.2423   16.389   12.684   11.221   41.974   16.909   13.306   4.5310   2.0713   3.8682   1.3721 0.6628065 2.484522 
1 1 1    2   26   14 o   5.4261   1.4156   41.325   20.362   20.966   44.556   46.700   22.893   4.9075   2.1988   5.9447   1.7835 -1.037251 2.831152 
1 1 1    2   27    1 o   13.734   1.0390  259.048   15.599  154.731   42.766  275.056   16.753   11.020   2.0147   16.448   0.5093 -5.428167 2.078038 
1 1 1    2   27    2 o   16.721   1.5645  323.145   52.320  323.145   52.320   0.0000   0.0000   16.721   1.5645  ?   ?       ?      ? 
1 1 1    2   27    3 o   12.147   0.7645  153.129   18.572   0.0000   0.0000  153.129   18.572  ?   ?    12.147   0.7645      ?      ? 
1 1 1    2   27    4 o   17.361   0.6950  311.565   24.132   0.0000   0.0000  311.565   24.132  ?   ?    17.361   0.6950      ?      ? 
1 1 1    2   27    5 o   14.506   1.7185  259.854   49.858   0.0000   0.0000  259.854   49.858  ?   ?    14.506   1.7185      ?      ? 
1 1 1    2   27    6 o   15.144   0.9142  280.582   15.652  239.282   47.816  285.538   16.564   13.585   1.7599   16.702   0.4959 -3.117532 1.828413 
1 1 1    2   27    7 o   3.9597   1.7126   11.221   24.894   0.0000   0.0000   11.221   24.894  ?   ?    3.9597   1.7126      ?      ? 
1 1 1    2   27    8 o   19.887   0.5077  404.805   20.192   0.0000   0.0000  404.805   20.192  ?   ?    19.887   0.5077      ?      ? 
1 1 1    2   27    9 o   6.2803   1.1780   56.983   14.862   61.701   16.755   39.569   32.192   7.3841   1.1345   5.1765   2.0648 2.207613 2.355922 
1 1 1    2   27   10 o   17.015   0.4787  308.534   15.710  325.258   20.126  282.452   25.134   17.733   0.5675   16.297   0.7711 1.435589 0.9574184 
1 1 1    2   27   11 o   3.9611   1.0530   17.071   11.621   21.836   14.622   8.9000   19.146   4.2868   1.4421   3.6353   1.5349 0.6515031 2.106076 
1 1 1    2   27   12 o   4.2583   1.0266   16.122   11.087   37.500   18.407   3.9515   13.889   5.4592   1.5894   3.0574   1.2998 2.401796 2.053258 
1 1 1    2   28    0 o   19.916   1.7013  455.926   66.628   0.0000   0.0000  455.926   66.628   19.916   1.7013   19.916   1.7013 -0.000000 0.000000 
1 1 1    2   28    1 f   18.958   0.9199  403.139   26.921  429.842   61.859  396.900   29.901   18.512   1.6708   19.405   0.7705 -0.8926849 1.839875 
1 1 1    2   28    2 o   18.465   0.7572  358.700   27.962   0.0000   0.0000  358.700   27.962  ?   ?    18.465   0.7572      ?      ? 
1 1 1    2   28    4 o   16.172   0.5841  270.123   18.891   0.0000   0.0000  270.123   18.891  ?   ?    16.172   0.5841      ?      ? 
1 1 1    2   28    5 o   15.817   1.7252  326.393   54.573   0.0000   0.0000  326.393   54.573  ?   ?    15.817   1.7252      ?      ? 
1 1 1    2   28    6 o   10.729   0.9607  133.837   17.664  145.774   35.469  129.900   20.370   10.566   1.6785   10.892   0.9351 -0.3265982 1.921415 
1 1 1    2   28    8 o   14.038   1.7560  251.094   49.302  251.094   49.302   0.0000   0.0000   14.038   1.7560  ?   ?       ?      ? 
1 1 1    2   28    9 o   9.9020   0.6056  103.973   11.969  113.285   17.265   95.358   16.607   10.343   0.8347   9.4613   0.8776 0.8813486 1.211138 
1 1 1    2   29    2 o   10.042   1.5405  122.348   30.938  122.348   30.938   0.0000   0.0000   10.042   1.5405  ?   ?       ?      ? 
1 1 1    2   29    3 o   7.2476   0.9289   56.488   13.465   0.0000   0.0000   56.488   13.465  ?   ?    7.2476   0.9289      ?      ? 
1 1 1    3    0    2 o   30.115   0.9670  908.084   57.151  946.800   89.393  881.321   74.323   30.641   1.4664   29.589   1.2611 -0.000000 0.000000 
1 1 1    3    0    3 o   95.841   4.1919  9297.70  800.016   0.0000   0.0000  9297.70  800.016   95.841   4.1919   95.841   4.1919 -0.000000 0.000000 
1 1 1    3    0    5 f  111.186   4.5261 12991.82  908.257 11801.12  1625.09 13532.70  1095.29  106.772   7.7022  115.600   4.7557 -0.000000 0.000000 
1 1 1    3    0    6 o   26.640   0.7942  714.338   42.105  745.354   59.317  682.840   59.776   27.231   1.0932   26.050   1.1525 -0.000000 0.000000 
1 1 1    3    0    7 o   83.851   2.2744  7089.42  380.157  7072.99  537.298  7105.89  537.948   83.753   3.2184   83.950   3.2147 -0.000000 0.000000 
1 1 1    3    0    8 o   55.542   1.5344  3107.88  169.839  3056.42  239.906  3159.59  240.472   55.076   2.1858   56.008   2.1540 -0.000000 0.000000 
1 1 1    3    0    9 o   4.8388   1.7362   31.005   15.365   0.0000   0.0000   31.005   15.365   4.8388   1.7362   4.8388   1.7362 -0.000000 0.000000 
1 1 1    3    0   10 f   78.967   2.2611  6312.59  355.760  6232.07  502.649  6393.42  503.595   78.455   3.2157   79.480   3.1796 -0.000000 0.000000 
1 1 1    3    0   11 o   30.521   1.0027  898.873   59.522  1147.30   97.487  751.221   75.157   33.756   1.4501   27.286   1.3853 -0.000000 0.000000 
1 1 1    3    0   12 o   33.484   0.9767  1129.56   65.155  1127.96   91.718  1131.19   92.574   33.461   1.3758   33.507   1.3868 -0.000000 0.000000 
1 1 1    3    0   13 o   14.770   0.6572  221.156   19.220  209.033   26.942  233.719   27.427   14.349   0.9483   15.191   0.9102 -0.000000 0.000000 
1 1 1    3    0   14 o   17.352   0.6466  304.695   22.277  289.066   31.341  320.655   31.671   16.894   0.9341   17.810   0.8943 -0.000000 0.000000 
1 1 1    3    0   15 o   18.051   0.6498  329.959   23.313  319.126   32.698  341.159   33.249   17.745   0.9271   18.357   0.9107 -0.000000 0.000000 
1 1 1    3    0   16 o   21.865   0.6464  484.424   28.141  496.927   39.654  471.737   39.943   22.156   0.8982   21.574   0.9296 -0.000000 0.000000 
1 1 1    3    0   17 o   3.6406   1.1496   14.494   11.006  -0.5000   14.408   35.500   17.054   2.1543   1.3989   5.1270   1.8246 -0.000000 0.000000 
1 1 1    3    0   18 o   5.7321   1.2881   35.161   16.593   84.748   27.634   7.2000   20.751   8.5510   1.8414   2.9133   1.8018 -0.000000 0.000000 
1 1 1    3    0   19 f   8.6757   1.3545   88.907   18.416   85.535   34.063   90.300   21.891   8.1763   2.3978   9.1750   1.2607 -0.000000 0.000000 
1 1 1    3    0   20 o   6.3848   1.0041   44.059   11.875   44.059   11.875   0.0000   0.0000   6.3848   1.0041   6.3848   1.0041 -0.000000 0.000000 
1 1 1    3    0   21 o   5.6937   0.9801   28.015   10.293   10.350   11.883   81.100   20.600   2.7048   1.4978   8.6826   1.2645 -0.000000 0.000000 
1 1 1    3    0   22 o   7.6923   2.0468   72.700   27.208   0.0000   0.0000   72.700   27.208   7.6923   2.0468   7.6923   2.0468 -0.000000 0.000000 
1 1 1    3    0   24 o   3.1394   1.2658   13.712   12.359   17.616   13.997  -0.1000   26.329   3.3896   1.6934   2.8892   1.8817 -0.000000 0.000000 
1 1 1    3    0   25 o   4.3644   2.6798   26.084   45.142   26.084   45.142   0.0000   0.0000   4.3644   2.6798   4.3644   2.6798 -0.000000 0.000000 
1 1 1    3    0   26 o   3.8735   1.5137   23.541   18.643   36.062   24.980   7.8000   28.008   4.6079   2.2689   3.1390   2.0043 -0.000000 0.000000 
1 1 1    3    0   27 o   5.4124   1.9205   19.866   25.670  124.021   55.332  -8.7000   28.978   8.1870   3.3956   2.6378   1.7954 -0.000000 0.000000 
1 1 1    3    0   28 o   3.7426   1.5606   19.314   21.392   44.200   31.953  -0.9000   28.799   4.7060   2.5054   2.7792   1.8613 -0.000000 0.000000 
1 1 1    3    0   29 o   2.7469   1.8156   2.4828   25.923   2.4828   25.923   0.0000   0.0000   2.7469   1.8156   2.7469   1.8156 -0.000000 0.000000 
1 1 1    3    1    0 o   10.451   1.0299  115.749   20.299  111.127   28.692  120.379   28.721   10.213   1.4994   10.689   1.4122 -0.000000 0.000000 
1 1 1    3    1    1 o   74.130   1.6313  5559.57  241.853  5576.06  342.871  5543.24  341.199   74.239   2.3092   74.022   2.3047 0.2171173 3.262562 
1 1 1    3    1    3 o  113.802   3.4974 13170.09  795.993 13117.60  1120.33 13223.60  1131.16  113.578   4.9320  114.025   4.9601 -0.4471512 6.994792 
1 1 1    3    1    5 o   93.552   1.7687  8785.74  328.708  8788.41  440.156  8782.38  494.259   93.589   2.3516   93.515   2.6427 0.7351685E-01 3.537443 
1 1 1    3    1    6 o  104.247   1.9261 10902.06  401.268 10567.96  554.083 11270.54  581.894  102.574   2.7009  105.921   2.7468 -3.346794 3.852266 
1 1 1    3    1    7 o  123.315   2.2893 15322.48  564.560 15202.67  792.532 15445.92  804.418  122.829   3.2262  123.801   3.2488 -0.9721222 4.578524 
1 1 1    3    1    8 o   55.745   1.1664  3106.06  126.970  3172.52  203.799  3063.91  162.321   56.211   1.8128   55.279   1.4682 0.9319725 2.332789 
1 1 1    3    1    9 o  116.948   2.1675 13820.34  506.885 13643.60  709.175 14004.94  724.768  116.189   3.0518  117.707   3.0787 -1.517570 4.334959 
1 1 1    3    1   10 f   55.857   1.5148  3140.16  142.981  3140.97  296.109  3139.91  163.277   55.764   2.6550   55.950   1.4591 -0.1859398 3.029565 
1 1 1    3    1   11 o   34.293   0.7791  1181.07   52.369  1194.30   67.838  1161.56   82.385   34.537   0.9821   34.049   1.2098 0.4878349 1.558270 
1 1 1    3    1   12 o   39.897   0.7704  1595.90   61.454  1626.98   88.211  1566.59   85.665   40.274   1.0951   39.520   1.0838 0.7532959 1.540768 
1 1 1    3    1   13 o   18.851   0.4776  356.160   18.007  357.538   25.493  354.788   25.439   18.887   0.6749   18.814   0.6761 0.7286453E-01 0.9552709 
1 1 1    3    1   14 o   15.674   0.4894  243.687   14.971  233.726   19.011  259.953   24.293   15.263   0.6228   16.084   0.7552 -0.8211956 0.9788325 
1 1 1    3    1   15 o   14.251   0.5303  204.539   15.115  203.735   21.471  205.330   21.282   14.223   0.7548   14.280   0.7452 -0.5684853E-01 1.060673 
1 1 1    3    1   16 o   5.1674   0.6704   27.557   6.6160   27.842   10.566   27.374   8.4854   5.1339   1.0640   5.2010   0.8157 -0.6713867E-01 1.340733 
1 1 1    3    1   17 o   8.8052   0.6094   79.733   10.417   74.703   16.579   83.014   13.389   8.5541   0.9690   9.0563   0.7392 -0.5021486 1.218822 
1 1 1    3    1   18 f   6.3867   0.8588   39.069   9.8790   56.700   18.472   32.006   11.691   7.2849   1.3163   5.4886   1.1033 1.796332 1.717556 
1 1 1    3    1   19 o   4.7837   0.8015   21.993   8.2357   39.735   12.844   9.6034   10.733   6.2210   1.0323   3.3464   1.2263 2.874604 1.602932 
1 1 1    3    1   20 o   3.8144   1.4882   10.098   16.398   10.098   16.398   0.0000   0.0000   3.8144   1.4882  ?   ?       ?      ? 
1 1 1    3    1   21 o   4.4944   0.9725   21.451   10.123   28.835   12.981   9.9914   16.172   5.1889   1.2628   3.7999   1.4792 1.388963 1.944913 
1 1 1    3    1   22 o   5.0065   1.0324   28.214   11.005   17.708   19.745   32.949   13.255   4.4759   1.6593   5.5371   1.2290 -1.061108 2.064873 
1 1 1    3    1   23 o   3.9771   1.0212   13.497   10.997   20.975   14.839   4.3890   16.378   4.4904   1.4504   3.4637   1.4379 1.026695 2.042316 
1 1 1    3    1   24 o   3.4922   1.5244  -1.5722   20.101  -1.5722   20.101   0.0000   0.0000   3.4922   1.5244  ?   ?       ?      ? 
1 1 1    3    1   25 o   4.7651   1.3362   19.321   14.049   14.272   42.438   19.943   14.888   5.1953   2.2415   4.3348   1.4552 0.8605232 2.672475 
1 1 1    3    1   26 o   3.6558   1.0904   5.4240   13.732  -0.7353   18.541   12.907   20.437   3.2771   1.4461   4.0345   1.6325 -0.7573473 2.180892 
1 1 1    3    1   27 o   4.9108   1.1370   28.905   12.986   23.287   17.859   35.206   18.914   4.4868   1.5898   5.3349   1.6258 -0.8480506 2.273919 
1 1 1    3    1   28 o   4.3347   1.1113   15.319   14.513   43.775   21.686  -7.7635   19.532   5.6904   1.7421   2.9789   1.3801 2.711450 2.222538 
1 1 1    3    1   29 o   4.1272   1.1100   20.107   12.665   22.268   16.187   16.696   20.336   4.2574   1.5130   3.9969   1.6245 0.2605407 2.219955 
1 1 1    3    2    2 o   70.267   1.3514  4955.59  189.443  4902.08  277.030  5002.59  259.640   69.903   1.9815   70.632   1.8380 -0.7288132 2.702719 
1 1 1    3    2    4 o  114.901   2.3681 13319.00  542.399 13227.45  798.634 13397.38  738.973  114.494   3.4877  115.308   3.2044 -0.8136444 4.736211 
1 1 1    3    2    5 o  151.683   6.0843 23900.25  1692.17 24077.86  3076.31 23823.20  2026.26  150.877   10.195  152.490   6.6439 -1.612793 12.16860 
1 1 1    3    2    6 o  109.643   1.9710 12083.69  432.132 12220.79  617.857 11952.41  604.613  110.248   2.8021  109.037   2.7725 1.211075 3.941905 
1 1 1    3    2    7 o  113.590   2.9928 12501.14  562.116 12082.59  631.451 14099.26  1233.86  109.595   2.8808  117.584   5.2467 -7.989494 5.985573 
1 1 1    3    2    8 o   51.107   1.1435  2621.35  116.876  2624.42  166.262  2618.35  164.329   51.136   1.6257   51.079   1.6086 0.5718231E-01 2.287016 
1 1 1    3    2    9 o   79.622   1.5544  6378.34  247.049  6377.32  339.052  6379.50  360.714   79.630   2.1289   79.614   2.2654 0.1637268E-01 3.108752 
1 1 1    3    2   10 o   11.368   0.7750  116.327   15.099  105.612   17.030  155.716   32.650   10.272   0.8290   12.463   1.3098 -2.191730 1.550097 
1 1 1    3    2   11 o  105.048   2.1967 11132.43  448.708 10974.43  569.619 11390.79  728.403  104.225   2.7326  105.870   3.4401 -1.644562 4.393345 
1 1 1    3    2   12 o   19.663   0.5753  386.099   22.109  393.049   35.372  381.644   28.322   19.804   0.8931   19.522   0.7254 0.2822266 1.150556 
1 1 1    3    2   13 o   10.644   0.5217  115.294   10.785  106.223   17.080  121.309   13.908   10.286   0.8302   11.001   0.6321 -0.7152405 1.043464 
1 1 1    3    2   14 o   21.622   0.5529  475.974   23.472  508.010   31.051  433.263   35.853   22.494   0.6902   20.750   0.8639 1.744144 1.105798 
1 1 1    3    2   15 o   19.043   0.5216  366.371   19.373  359.742   30.890  370.668   24.872   18.886   0.8178   19.201   0.6477 -0.3152637 1.043227 
1 1 1    3    2   16 o   11.974   0.4989  142.560   11.815  131.969   15.392  157.747   18.432   11.445   0.6725   12.503   0.7371 -1.058469 0.9977734 
1 1 1    3    2   17 o   3.0283   0.8610   4.8048   7.9543  -0.5626   13.443   7.6966   9.8670   2.9328   1.2635   3.1238   1.1700 -0.1909518 1.721986 
1 1 1    3    2   18 o   8.3808   0.5451   71.125   9.1288   69.635   12.613   72.765   13.229   8.2901   0.7607   8.4715   0.7808 -0.1813345 1.090119 
1 1 1    3    2   19 o   3.4255   0.9418   7.2088   8.8332   12.855   15.400   4.4407   10.783   3.9064   1.4620   2.9446   1.1878 0.9617267 1.883684 
1 1 1    3    2   20 o   3.7240   0.9223   11.391   8.1984   7.6144   10.056   18.878   14.159   3.1308   1.1794   4.3172   1.4182 -1.186387 1.844541 
1 1 1    3    2   21 o   3.6755   0.8764   10.546   8.7041   22.450   12.151  -1.9989   12.474   4.5978   1.2763   2.7533   1.2014 1.844436 1.752738 
1 1 1    3    2   22 o   3.1559   1.2885   4.4116   12.866   4.4116   12.866   0.0000   0.0000   3.1559   1.2885  ?   ?       ?      ? 
1 1 1    3    2   23 o   3.3425   0.9986   0.1049   11.498  -6.1784   14.943   9.2244   18.002   2.8195   1.2675   3.8655   1.5434 -1.046062 1.997156 
1 1 1    3    2   24 o   3.3454   0.9809   4.3578   10.570  -8.1703   19.983   9.2251   12.456   3.2418   1.4608   3.4490   1.3095 -0.2072401 1.961828 
1 1 1    3    2   25 f   2.7019   1.2050  -3.7994   13.216   0.0000   0.0000  -3.7994   13.216  ?   ?    2.7019   1.2050      ?      ? 
1 1 1    3    2   26 o   4.0586   1.1820   9.0191   16.621 -11.1000   26.288   22.420   21.454   3.5047   1.6157   4.6125   1.7257 -1.107730 2.364002 
1 1 1    3    2   27 o   4.0478   1.0901   16.248   12.000   15.502   15.315   17.433   19.313   3.9106   1.4590   4.1850   1.6200 -0.2743852 2.180158 
1 1 1    3    2   28 o   5.3662   1.5246   40.753   22.678   41.239   24.896   38.388   54.961   5.4399   1.8807   5.2925   2.4002 0.1474681 3.049272 
1 1 1    3    2   29 o   4.0311   1.1405   13.832   15.724   30.664   20.570  -9.8277   24.388   4.8269   1.7067   3.2354   1.5134 1.591437 2.281002 
1 1 1    3    3    4 o   53.928   1.2010  2879.48  126.984  2749.77  162.544  3082.62  203.423   52.396   1.5511   55.459   1.8340 -3.062973 2.401953 
1 1 1    3    3    5 o  162.955   7.1149 27309.70  2318.82 27309.70  2318.82   0.0000   0.0000  162.955   7.1149  ?   ?       ?      ? 
1 1 1    3    3    6 o   59.010   1.1053  3487.20  130.416  3566.40  187.129  3412.41  181.857   59.661   1.5683   58.359   1.5581 1.301437 2.210685 
1 1 1    3    3    7 o   60.025   1.1014  3609.89  132.221  3651.96  188.120  3568.82  185.879   60.371   1.5580   59.680   1.5573 0.6911430 2.202878 
1 1 1    3    3    8 o   82.638   1.6038  6877.77  265.035  6996.36  377.877  6762.93  371.829   83.339   2.2671   81.937   2.2690 1.402588 3.207505 
1 1 1    3    3    9 o   42.849   1.6508  1823.55   97.500  1812.47  104.887  1893.98  264.475   42.519   1.2334   43.179   3.0625 -0.6607475 3.301568 
1 1 1    3    3   10 o   67.093   1.6763  4549.94  223.796  4419.44  330.831  4660.04  303.875   66.173   2.4998   68.013   2.2339 -1.840416 3.352506 
1 1 1    3    3   11 o   61.593   1.7707  3846.38  203.730  3790.34  357.600  3873.30  247.894   61.148   2.9240   62.038   1.9979 -0.8894424 3.541421 
1 1 1    3    3   12 o   31.211   0.6720  976.878   41.944  980.246   59.712  973.597   58.932   31.263   0.9550   31.158   0.9457 0.1053314 1.343994 
1 1 1    3    3   13 o   32.900   0.7541  1087.44   48.546  1074.26   62.333  1107.77   77.396   32.673   0.9539   33.127   1.1682 -0.4540901 1.508143 
1 1 1    3    3   14 o   15.265   0.4513  234.014   13.726  231.744   20.261  235.940   18.661   15.194   0.6667   15.336   0.6084 -0.1418152 0.9026126 
1 1 1    3    3   15 o   8.1499   0.5839   67.467   9.4300   57.341   13.384   77.449   13.289   7.5328   0.8884   8.7669   0.7579 -1.234163 1.167730 
1 1 1    3    3   16 o   13.309   0.4278  178.519   11.335  174.215   16.736  182.166   15.406   13.156   0.6361   13.462   0.5722 -0.3051348 0.8555861 
1 1 1    3    3   17 o   4.4678   0.7422   21.280   6.6465   14.613   9.3464   28.101   9.4536   3.7587   1.1423   5.1768   0.9480 -1.418096 1.484408 
1 1 1    3    3   18 o   6.9451   0.6950   49.287   9.3530   49.232   15.219   49.321   11.857   6.9236   1.0990   6.9667   0.8509 -0.4308033E-01 1.389961 
1 1 1    3    3   19 o   4.4902   1.1334   19.425   10.590   10.138   28.538   20.908   11.404   4.5673   1.8972   4.4131   1.2405 0.1541662 2.266733 
1 1 1    3    3   20 o   6.1329   0.9037   41.665   9.8861   34.965   18.494   44.346   11.698   5.6653   1.5752   6.6006   0.8861 -0.9353089 1.807317 
1 1 1    3    3   21 o   3.6674   1.3407   11.508   12.817   0.0000   0.0000   11.508   12.817  ?   ?    3.6674   1.3407      ?      ? 
1 1 1    3    3   22 o   3.9182   0.9882   14.163   9.7745   13.514   13.817   14.813   13.830   3.8677   1.3953   3.9687   1.3998 -0.1009438 1.976428 
1 1 1    3    3   23 f   4.4689   1.2007   15.823   14.529   20.400   23.276   12.901   18.596   4.8125   1.7981   4.1253   1.5916 0.6872120 2.401319 
1 1 1    3    3   24 o   4.0142   1.0105   13.253   10.958   2.1192   16.014   23.056   15.027   3.3334   1.4053   4.6951   1.4523 -1.361653 2.020941 
1 1 1    3    3   25 o   3.8536   1.1503   0.5629   15.819 -12.8000   21.479   16.400   23.384   3.1840   1.4651   4.5232   1.7737 -1.339198 2.300582 
1 1 1    3    3   26 o   5.2050   1.7296   31.870   21.039   0.0000   0.0000   31.870   21.039  ?   ?    5.2050   1.7296      ?      ? 
1 1 1    3    3   27 o   4.6928   1.1614   21.978   15.049   41.367   21.244   2.4465   21.322   5.7961   1.7133   3.5896   1.5683 2.206580 2.322713 
1 1 1    3    3   28 o   4.0588   1.2258   13.405   16.826   14.954   20.120   9.8000   30.687   3.9624   1.6137   4.1552   1.8457 -0.1927679 2.451656 
1 1 1    3    3   29 o   6.0960   1.3696   53.004   20.800   26.629   29.848   77.900   29.000   4.7110   1.9472   7.4809   1.9266 -2.769885 2.739217 
1 1 1    3    4    1 o   39.018   0.9111  1530.59   67.369  1504.18  114.984  1544.40   83.132   38.753   1.4836   39.283   1.0581 -0.5300903 1.822241 
1 1 1    3    4    2 o   70.360   1.3961  4963.19  196.410  5039.56  281.448  4890.69  274.223   70.886   1.9852   69.834   1.9634 1.052650 2.792133 
1 1 1    3    4    4 f   66.943   1.5161  4543.53  194.569  4680.01  244.734  4309.07  320.765   68.351   1.7903   65.536   2.4472 2.814560 3.032174 
1 1 1    3    4    5 f   28.791   0.6282  829.249   36.171  839.396   51.590  819.438   50.728   28.964   0.8906   28.618   0.8863 0.3463268 1.256470 
1 1 1    3    4    6 f   71.440   1.3059  5112.91  186.508  5218.44  268.622  5014.69  259.156   72.149   1.8616   70.730   1.8320 1.419724 2.611842 
1 1 1    3    4    7 o   45.732   0.9833  2098.56   88.097  2106.97  113.811  2086.01  139.149   45.858   1.2409   45.606   1.5255 0.2510757 1.966506 
1 1 1    3    4    8 o   32.543   0.6546  1059.14   42.578  1035.98   58.962  1084.38   61.550   32.171   0.9164   32.914   0.9350 -0.7424126 1.309198 
1 1 1    3    4    9 o   35.363   0.7584  1258.14   52.759  1283.82   69.048  1222.12   81.784   35.805   0.9642   34.922   1.1709 0.8828278 1.516849 
1 1 1    3    4   10 o   47.399   1.2192  2262.86  114.610  2201.96  172.347  2311.14  153.459   46.811   1.8409   47.986   1.5990 -1.175049 2.438356 
1 1 1    3    4   11 o   34.763   0.9206  1182.75   58.842  1138.83   69.906  1289.50  108.988   33.707   1.0370   35.818   1.5214 -2.111729 1.841182 
1 1 1    3    4   12 o   15.274   0.7854  234.443   23.989  238.166   33.974  230.742   33.876   15.395   1.1034   15.152   1.1179 0.2428007 1.570708 
1 1 1    3    4   13 o   12.897   0.4465  168.208   11.228  173.013   14.475  160.949   17.792   13.136   0.5510   12.659   0.7028 0.4769173 0.8929873 
1 1 1    3    4   14 o   13.786   0.4481  191.409   12.303  199.222   16.858  182.506   17.995   14.091   0.5982   13.482   0.6674 0.6096106 0.8962354 
1 1 1    3    4   15 o   8.0117   0.4861   65.378   7.6298   60.666   11.813   68.750   9.9943   7.7547   0.7616   8.2687   0.6043 -0.5139503 0.9722865 
1 1 1    3    4   16 f   8.2335   0.7008   63.847   10.480   57.408   12.207   81.896   20.437   7.5293   0.8106   8.9377   1.1433 -1.408430 1.401510 
1 1 1    3    4   17 o   11.973   0.4588  143.894   10.913  151.922   16.590  137.771   14.488   12.260   0.6766   11.685   0.6199 0.5750351 0.9176376 
1 1 1    3    4   18 o   6.4600   0.7606   47.942   8.0683   34.963   15.444   52.814   9.4622   5.6868   1.3734   7.2332   0.6541 -1.546325 1.521186 
1 1 1    3    4   19 o   3.5921   1.1174  -3.0132   12.163   8.7602   28.349  -5.6693   13.465   4.5109   1.8838   2.6734   1.2024 1.837499 2.234812 
1 1 1    3    4   20 o   3.4443   0.9526   0.5498   11.545 -24.3180   17.635   19.200   15.272   2.5135   1.2072   4.3751   1.4739 -1.861574 1.905120 
1 1 1    3    4   21 o   5.5810   0.9736   26.741   10.177   54.200   19.937   17.063   11.836   7.0843   1.4558   4.0778   1.2930 3.006537 1.947107 
1 1 1    3    4   22 o   4.7407   1.0992   19.731   10.480   32.700   22.199   16.011   11.889   5.5114   1.7733   3.9701   1.2993 1.541265 2.198350 
1 1 1    3    4   23 f   3.7739   0.9715   12.695   9.3668   11.729   15.046   13.306   11.969   3.8095   1.4409   3.7384   1.3033 0.7110262E-01 1.942933 
1 1 1    3    4   24 o   7.2193   1.8435   57.500   26.711   57.500   26.711   0.0000   0.0000   7.2193   1.8435  ?   ?       ?      ? 
1 1 1    3    4   25 o   5.7199   1.0891   36.043   12.737   34.920   18.408   37.075   17.643   5.6338   1.5733   5.8061   1.5064 -0.1723056 2.178224 
1 1 1    3    4   26 o   3.9069   1.1000   11.444   13.777  -4.6250   22.309   21.349   17.516   3.4038   1.5378   4.4100   1.5732 -1.006181 2.199918 
1 1 1    3    4   27 f   4.1801   1.8407   5.3000   29.884   5.3000   29.884   0.0000   0.0000   4.1801   1.8407  ?   ?       ?      ? 
1 1 1    3    4   28 o   4.7768   1.2755   19.348   20.907   56.000   28.046 -26.5000   31.368   6.2449   1.9915   3.3087   1.5943 2.936220 2.551087 
1 1 1    3    4   29 f   4.1125   1.6932   16.056   22.451   0.0000   0.0000   16.056   22.451  ?   ?    4.1125   1.6932      ?      ? 
1 1 1    3    5    0 f   6.2286   1.0768   45.247   11.616   40.651   16.373   49.904   16.482   5.7941   1.6320   6.6631   1.4054 -0.000000 0.000000 
1 1 1    3    5    2 o  109.757   2.9218 12021.91  594.443 12528.60  1073.34 11797.74  713.929  111.221   4.8253  108.294   3.2963 2.926720 5.843695 
1 1 1    3    5    3 o   90.161   1.6990  8168.94  305.376  8337.99  418.006  7975.46  447.206   91.177   2.2923   89.146   2.5083 2.030319 3.397942 
1 1 1    3    5    4 o  103.338   2.0446 10745.57  422.551 10631.18  597.769 10859.82  597.384  102.784   2.9079  103.891   2.8751 -1.106705 4.089226 
1 1 1    3    5    5 o   33.296   0.7356  1110.36   48.835  1121.34   66.694  1097.68   71.704   33.474   0.9962   33.117   1.0826 0.3572121 1.471189 
1 1 1    3    5    6 o  107.766   2.6228 11793.29  561.060 11689.88  844.582 11874.97  750.621  107.245   3.9376  108.287   3.4659 -1.042435 5.245684 
1 1 1    3    5    7 o   70.264   1.3339  4960.47  187.449  4994.74  266.506  4926.91  263.700   70.504   1.8900   70.025   1.8829 0.4791336 2.667867 
1 1 1    3    5    8 o   12.369   0.4749  153.724   11.138  151.166   18.995  155.064   13.751   12.289   0.7729   12.449   0.5523 -0.1604252 0.9498959 
1 1 1    3    5    9 o   53.309   1.1648  2839.03  120.989  2792.65  153.974  2913.88  195.615   52.765   1.4591   53.853   1.8162 -1.088150 2.329669 
1 1 1    3    5   10 o   17.791   0.4667  317.384   16.547  307.772   24.226  325.790   22.655   17.538   0.6907   18.045   0.6277 -0.5070972 0.9333302 
1 1 1    3    5   11 o   21.148   0.5293  445.802   22.206  432.088   29.392  464.044   33.897   20.773   0.7074   21.524   0.7874 -0.7510433 1.058538 
1 1 1    3    5   12 o   38.446   0.9812  1491.45   75.417  1526.41  108.425  1458.67  104.971   38.880   1.3943   38.011   1.3808 0.8689957 1.962325 
1 1 1    3    5   13 o   18.986   0.4512  361.430   17.125  374.351   24.636  349.349   23.822   19.314   0.6378   18.658   0.6384 0.6561947 0.9023505 
1 1 1    3    5   14 o   8.2778   0.4862   69.999   7.8376   63.527   12.258   74.476   10.194   7.9432   0.7716   8.6125   0.5918 -0.6693830 0.9724044 
1 1 1    3    5   15 o   6.7221   0.5388   44.994   7.1887   52.436   10.981   39.412   9.5098   7.2011   0.7624   6.2432   0.7616 0.9578919 1.077671 
1 1 1    3    5   16 o   12.697   0.5059  159.035   12.105  177.020   21.478  150.663   14.655   13.181   0.8147   12.212   0.6000 0.9688721 1.011835 
1 1 1    3    5   17 f   3.3166   0.7909   10.689   6.2241   11.418   8.8198   9.9664   8.7847   3.3916   1.1195   3.2415   1.1174 0.1501381 1.581720 
1 1 1    3    5   18 o   5.8600   0.7482   38.230   7.9079   29.009   13.395   43.164   9.7975   5.1909   1.2946   6.5291   0.7503 -1.338216 1.496322 
1 1 1    3    5   19 o   4.5675   0.9084   21.758   8.8702   29.582   12.969   14.882   12.158   5.2434   1.2537   3.8915   1.3150 1.351917 1.816885 
1 1 1    3    5   20 o   4.4082   1.4204   20.053   14.239   0.0000   0.0000   20.053   14.239  ?   ?    4.4082   1.4204      ?      ? 
1 1 1    3    5   21 o   4.5154   0.9825   21.719   9.6168   24.159   15.058   20.037   12.498   4.7127   1.4531   4.3181   1.3226 0.3946514 1.964931 
1 1 1    3    5   22 o   3.1752   0.9774  -1.5322   11.532  -4.2400   15.297   2.0327   17.552   2.9242   1.3008   3.4262   1.4591 -0.5020430 1.954715 
1 1 1    3    5   23 o   4.1950   1.1085   10.663   12.642   29.100   21.380   0.7500   15.677   5.2006   1.7439   3.1894   1.3690 2.011215 2.217081 
1 1 1    3    5   24 f   4.5069   1.0131   18.279   10.315   10.572   12.909   31.896   17.158   3.5895   1.3394   5.4242   1.5204 -1.834688 2.026286 
1 1 1    3    5   25 f   5.1181   1.2575   27.206   15.816   30.569   21.141   22.932   23.836   5.3146   1.7323   4.9216   1.8233 0.3930674 2.515034 
1 1 1    3    5   26 o   4.9266   1.1133   24.307   11.985   14.457   14.304   47.512   21.956   3.7621   1.4088   6.0912   1.7244 -2.329034 2.226689 
1 1 1    3    5   27 f   5.5916   1.2553   37.885   15.565   30.904   19.992   48.632   24.804   5.0457   1.6864   6.1375   1.8599 -1.091760 2.510556 
1 1 1    3    5   28 o   5.0282   1.3557   30.737   19.389   14.975   25.340   53.000   30.116   4.1217   1.7541   5.9347   2.0675 -1.813022 2.711364 
1 1 1    3    5   29 o   4.1415   1.2272   14.663   15.947   13.920   18.897   16.500   29.725   3.8896   1.5712   4.3934   1.8855 -0.5037637 2.454361 
1 1 1    3    6    0 o  103.252   3.1768 10786.35  653.117 10600.10  923.153 10973.00  924.142  102.344   4.5302  104.159   4.4547 -0.000000 0.000000 
1 1 1    3    6    1 o   78.185   2.0922  6130.22  307.335  6191.70  537.144  6100.30  374.735   78.404   3.4255   77.965   2.4032 0.4382553 4.184434 
1 1 1    3    6    2 o   92.651   2.4768  8584.74  427.011  8865.80  763.951  8457.02  514.967   93.599   4.0810   91.702   2.8078 1.896851 4.953600 
1 1 1    3    6    3 o   35.780   0.7454  1280.41   53.171  1293.01   78.554  1269.75   72.233   35.941   1.0928   35.619   1.0140 0.3222771 1.490759 
1 1 1    3    6    4 f  111.622   2.3212 12555.92  513.396 12553.57  780.756 12557.71  681.440  111.555   3.4994  111.690   3.0506 -0.1349411 4.642426 
1 1 1    3    6    5 o   62.806   1.1740  3956.26  147.458  3955.75  207.396  3956.79  209.697   62.803   1.6512   62.809   1.6693 -0.6256104E-02 2.347974 
1 1 1    3    6    6 o   52.299   0.9892  2743.03  103.461  2729.36  147.038  2756.43  145.604   52.169   1.4092   52.429   1.3886 -0.2602158 1.978412 
1 1 1    3    6    7 o   86.741   1.6167  7574.33  280.421  7668.46  400.784  7484.05  392.496   87.266   2.2963   86.216   2.2762 1.050476 3.233331 
1 1 1    3    6    8 f   93.393   1.7936  8801.94  334.990  8729.77  470.278  8876.29  477.296   93.007   2.5282   93.779   2.5448 -0.7716370 3.587150 
1 1 1    3    6    9 o   29.229   0.6593  854.187   38.516  821.963   53.297  889.411   55.723   28.653   0.9301   29.805   0.9348 -1.152227 1.318657 
1 1 1    3    6   10 o   86.187   1.7890  7473.31  299.235  7299.48  377.888  7765.58  489.986   84.987   2.2232   87.387   2.8035 -2.400650 3.578060 
1 1 1    3    6   11 o   20.696   0.5540  427.116   22.772  411.819   30.245  447.139   34.602   20.273   0.7460   21.120   0.8192 -0.8470383 1.107941 
1 1 1    3    6   12 o   12.403   0.6808  168.355   15.366  199.853   19.418  115.582   25.134   14.111   0.6880   10.695   1.1751 3.416795 1.361697 
1 1 1    3    6   13 o   21.144   0.5441  445.029   22.439  430.626   28.509  468.478   36.376   20.709   0.6883   21.578   0.8429 -0.8689842 1.088234 
1 1 1    3    6   14 o   15.708   0.4835  251.642   14.972  221.348   22.252  276.699   20.237   14.823   0.7506   16.594   0.6098 -1.770830 0.9670809 
1 1 1    3    6   15 o   3.5350   0.8352   12.181   7.2708   4.2000   12.121   16.667   9.0873   3.0871   1.2544   3.9829   1.1030 -0.8957734 1.670357 
1 1 1    3    6   16 o   5.1860   0.7636   28.482   7.6534   27.801   10.526   29.247   11.148   5.1226   1.0623   5.2495   1.0972 -0.1269007 1.527139 
1 1 1    3    6   17 o   6.8731   0.7213   52.267   8.7794   40.123   14.825   58.826   10.895   6.1213   1.2531   7.6249   0.7145 -1.503588 1.442507 
1 1 1    3    6   18 o   3.3811   0.8960   9.3561   8.0386   6.3025   13.663   10.973   9.9412   3.3472   1.3417   3.4149   1.1880 -0.6765437E-01 1.792031 
1 1 1    3    6   19 o   3.9401   1.1644   4.5980   9.9015   17.324   30.884   3.1401   10.453   5.0527   2.0200   2.8276   1.1587 2.225052 2.328759 
1 1 1    3    6   20 o   5.8728   0.8269   35.272   9.4880   45.398   14.571   27.818   12.502   6.6528   1.0951   5.0928   1.2392 1.559962 1.653726 
1 1 1    3    6   21 f   4.1342   0.8344   14.614   7.8988   31.947   12.871   4.1405   10.005   5.4333   1.2149   2.8351   1.1439 2.598243 1.668702 
1 1 1    3    6   22 o   4.1380   1.0415   16.038   10.737   12.890   13.964   20.590   16.792   3.7912   1.3973   4.4847   1.5449 -0.6935506 2.083079 
1 1 1    3    6   23 o   3.8727   1.0862  -1.8380   15.495   27.264   20.948 -37.0000   23.026   5.0373   1.7260   2.7081   1.3192 2.329234 2.172398 
1 1 1    3    6   24 o   5.2552   1.1401   32.860   13.908   41.563   16.079   7.0000   27.717   6.1582   1.3433   4.3523   1.8426 1.805892 2.280281 
1 1 1    3    6   25 f   6.0666   1.4514   21.324   17.870  103.154   44.253   5.3796   19.534   8.5135   2.4604   3.6197   1.5403 4.893790 2.902741 
1 1 1    3    6   26 f   4.0166   1.2304   11.407   18.143   5.2000   24.194   19.382   27.424   3.6923   1.6395   4.3409   1.8351 -0.6486039 2.460781 
1 1 1    3    6   27 f   3.7795   1.0888   11.765   12.836   15.718   19.722   8.8600   16.907   4.0294   1.6131   3.5297   1.4627 0.4996822 2.177517 
1 1 1    3    6   28 o   3.1725   1.0483  -6.8183   14.756  -5.1993   28.059  -7.4373   17.349   3.5410   1.6452   2.8039   1.2996 0.7370839 2.096606 
1 1 1    3    6   29 o   3.4860   1.0058   9.4011   11.318 -24.7658   27.614   16.300   12.409   3.1480   1.5115   3.8239   1.3274 -0.6759081 2.011651 
1 1 1    3    7    0 o   15.938   0.5848  256.243   18.514  245.278   26.171  267.230   26.195   15.591   0.8450   16.285   0.8088 -0.000000 0.000000 
1 1 1    3    7    2 o   65.501   1.6824  4302.09  220.187  4436.40  320.115  4181.49  303.344   66.467   2.4081   64.535   2.3502 1.931305 3.364877 
1 1 1    3    7    3 o   37.395   0.7832  1398.65   58.550  1441.60   84.401  1358.80   81.291   37.948   1.1121   36.842   1.1032 1.105717 1.566462 
1 1 1    3    7    4 o   69.828   1.3490  4901.17  188.038  4941.67  258.685  4855.79  273.810   70.144   1.8439   69.511   1.9695 0.6334229 2.698006 
1 1 1    3    7    5 o   63.370   1.2766  4032.84  161.797  4049.40  228.303  4016.13  229.330   63.502   1.7976   63.238   1.8132 0.2636757 2.553259 
1 1 1    3    7    6 o  100.130   1.8316 10112.77  366.641 10249.87  527.712  9984.84  509.771  100.776   2.6182   99.484   2.5621 1.292023 3.663254 
1 1 1    3    7    7 o   22.168   0.5265  491.844   23.343  491.943   32.943  491.744   33.082   22.171   0.7429   22.166   0.7462 0.4573822E-02 1.053000 
1 1 1    3    7    8 o   20.651   0.5826  423.192   23.461  410.833   29.815  443.286   38.017   20.261   0.7358   21.042   0.9034 -0.7807579 1.165103 
1 1 1    3    7    9 o   31.226   0.8076  944.696   48.665  1098.62   82.578  862.792   60.237   33.103   1.2473   29.348   1.0263 3.755175 1.615215 
1 1 1    3    7   10 o   28.334   0.7260  813.483   39.269  776.756   65.457  834.134   49.083   27.815   1.1766   28.852   0.8506 -1.036152 1.451901 
1 1 1    3    7   11 o   2.6487   0.6887   5.3807   4.3309   6.0732   8.5752   5.1436   5.0179   2.8873   1.0889   2.4101   0.8437 0.4771740 1.377468 
1 1 1    3    7   12 o   27.362   0.5694  752.338   30.558  750.200   39.503  755.523   48.219   27.328   0.7228   27.395   0.8801 -0.6710052E-01 1.138812 
1 1 1    3    7   13 o   9.3671   0.4687   88.630   8.5115   86.228   13.753   90.121   10.836   9.2580   0.7428   9.4763   0.5717 -0.2182655 0.9373366 
1 1 1    3    7   14 o   8.5183   0.4868   73.885   8.2100   82.646   11.351   64.272   11.889   9.0592   0.6265   7.9774   0.7452 1.081835 0.9735353 
1 1 1    3    7   15 o   5.7201   0.8572   32.462   8.5929   29.549   9.9721   40.862   16.934   5.2996   0.9768   6.1407   1.4088 -0.8410702 1.714308 
1 1 1    3    7   16 o   2.6815   0.8134  -5.9184   8.6230   7.6000   12.508 -18.1627   11.904   3.3379   1.3005   2.0250   0.9774 1.312937 1.626797 
1 1 1    3    7   17 o   9.5676   0.5080   92.050   9.6719  105.981   14.229   80.085   13.187   10.240   0.6948   8.8951   0.7412 1.345075 1.015935 
1 1 1    3    7   18 o   8.1942   0.6101   64.781   9.3037   78.929   17.200   58.929   11.062   8.7676   0.9809   7.6209   0.7257 1.146699 1.220190 
1 1 1    3    7   19 o   5.9809   0.9923   42.279   9.3091   28.700   23.633   44.773   10.128   5.3150   1.8326   6.6468   0.7619 -1.331805 1.984696 
1 1 1    3    7   20 o   6.8144   0.7036   42.255   8.8270   67.805   16.150   31.372   10.541   8.1600   0.9896   5.4688   1.0006 2.691206 1.407282 
1 1 1    3    7   21 o   3.9860   0.9379   14.444   9.4996   24.530   13.271   3.8431   13.605   4.7807   1.3361   3.1913   1.3164 1.589390 1.875701 
1 1 1    3    7   22 o   3.7747   1.2259 -17.1646   21.122 -16.7330   29.495 -17.6189   30.263   3.7583   1.7248   3.7911   1.7425 -0.3276443E-01 2.451772 
1 1 1    3    7   23 f   4.8220   1.0920   23.710   11.890   18.887   15.668   30.260   18.258   4.3585   1.4927   5.2854   1.5943 -0.9268646 2.184024 
1 1 1    3    7   24 o   5.4017   1.0245   31.642   12.228   50.818   17.907   14.888   16.738   6.7579   1.3717   4.0454   1.5221 2.712484 2.049042 
1 1 1    3    7   25 o   4.6952   1.2383   23.973   15.464   26.785   23.691   21.885   20.412   4.8740   1.8154   4.5164   1.6845 0.3575721 2.476533 
1 1 1    3    7   26 o   3.0623   1.0265 -16.8940   16.841  -4.0394   19.802 -50.5000   32.017   3.1518   1.4338   2.9727   1.4693 0.1791167 2.052927 
1 1 1    3    7   27 f   4.0256   1.5521   18.110   17.674   18.110   17.674   0.0000   0.0000   4.0256   1.5521  ?   ?       ?      ? 
1 1 1    3    7   28 o   5.6441   1.8094   67.340   44.225   55.022   61.858   80.220   63.253   5.4010   2.4857   5.8871   2.6300 -0.4860897 3.618814 
1 1 1    3    8    0 o   69.645   2.5125  4888.33  348.927  4888.33  348.927   0.0000   0.0000   69.645   2.5125   69.645   2.5125 -0.000000 0.000000 
1 1 1    3    8    1 o   46.944   1.5118  2215.71  141.882  2181.50  197.229  2252.40  204.257   46.571   2.1175   47.317   2.1584 -0.7454071 3.023664 
1 1 1    3    8    2 o   46.395   1.1503  2169.46  106.149  2262.96  144.743  2060.66  156.140   47.492   1.5239   45.298   1.7235 2.193443 2.300557 
1 1 1    3    8    3 o   35.456   0.7748  1259.22   54.940  1262.12   77.387  1256.27   78.012   35.498   1.0900   35.415   1.1014 0.8305740E-01 1.549604 
1 1 1    3    8    4 o   42.998   0.8226  1851.31   70.729  1829.98   99.009  1873.54  101.075   42.746   1.1581   43.251   1.1685 -0.5051193 1.645164 
1 1 1    3    8    5 o   40.960   0.9486  1684.41   77.129  1669.55  116.128  1696.14  103.173   40.790   1.4235   41.129   1.2542 -0.3392029 1.897218 
1 1 1    3    8    6 o   49.033   0.9122  2409.69   89.446  2393.98  125.552  2425.88  127.460   48.871   1.2845   49.194   1.2955 -0.3235588 1.824354 
1 1 1    3    8    7 o   58.697   1.0964  3456.80  128.695  3504.43  183.945  3411.14  180.120   59.093   1.5564   58.302   1.5447 0.7903366 2.192837 
1 1 1    3    8    8 o   32.500   0.7168  1058.65   46.479  1047.53   67.985  1068.42   63.688   32.338   1.0512   32.662   0.9749 -0.3248024 1.433692 
1 1 1    3    8    9 f   62.934   2.1408  4049.53  269.220  4267.82  389.961  3850.75  372.134   64.555   3.0204   61.313   3.0347 3.242188 4.281616 
1 1 1    3    8   10 o   24.100   0.8038  589.451   33.215  573.812   66.897  594.568   38.265   23.850   1.4024   24.350   0.7857 -0.5001106 1.607541 
1 1 1    3    8   11 o   18.050   0.4898  325.695   17.231  320.614   21.947  333.860   27.823   17.876   0.6139   18.224   0.7634 -0.3487511 0.9795703 
1 1 1    3    8   12 o   17.038   0.4661  290.487   15.527  287.068   19.905  295.801   24.817   16.917   0.5883   17.158   0.7232 -0.2417336 0.9322442 
1 1 1    3    8   13 o   14.223   0.4308  203.842   12.208  195.834   17.841  210.895   16.742   13.956   0.6392   14.490   0.5777 -0.5339270 0.8615646 
1 1 1    3    8   14 o   3.7416   0.7057   14.583   5.5077   19.187   7.8884   10.204   7.6933   4.2675   0.9488   3.2158   1.0448 1.051684 1.411359 
1 1 1    3    8   15 o   4.8606   0.6771   24.916   6.3467   23.448   8.9759   26.383   8.9754   4.7082   0.9849   5.0130   0.9294 -0.3047385 1.354186 
1 1 1    3    8   16 o   12.382   0.5864  154.632   14.425  166.046   21.969  145.981   19.126   12.773   0.8599   11.991   0.7975 0.7820253 1.172801 
1 1 1    3    8   17 o   5.1561   0.8435   30.481   8.5504   18.583   14.582   36.716   10.555   4.3054   1.4402   6.0067   0.8786 -1.701312 1.687081 
1 1 1    3    8   18 o   5.1880   0.9221   27.673   8.8593   32.127   16.663   25.917   10.460   5.4427   1.4881   4.9333   1.0893 0.5094266 1.844158 
1 1 1    3    8   19 o   4.3997   1.6455   16.600   19.504   0.0000   0.0000   16.600   19.504  ?   ?    4.3997   1.6455      ?      ? 
1 1 1    3    8   20 o   4.1344   1.2899  -7.3042   21.513   12.796   31.440 -25.0011   29.501   4.7733   1.9877   3.4955   1.6444 1.277765 2.579750 
1 1 1    3    8   21 o   4.7906   0.9192   24.800   10.691   41.744   14.143   2.2116   16.330   6.2449   1.1755   3.3362   1.4135 2.908681 1.838429 
1 1 1    3    8   22 o   4.6857   1.1379   20.336   12.572   14.494   15.667   30.900   21.068   4.0244   1.4806   5.3470   1.7283 -1.322608 2.275767 
1 1 1    3    8   23 o   3.0336   1.3397  -4.0109   15.941  -4.0109   15.941   0.0000   0.0000   3.0336   1.3397  ?   ?       ?      ? 
1 1 1    3    8   24 o   3.4739   1.0659  -2.8375   14.203   7.0263   19.395 -14.2430   20.856   3.8391   1.5763   3.1087   1.4352 0.7304499 2.131827 
1 1 1    3    8   25 o   6.2366   1.1782   37.843   14.571   77.800   27.460   22.181   17.192   7.9961   1.7644   4.4772   1.5620 3.518970 2.356434 
1 1 1    3    8   26 o   5.4567   1.0271   38.671   13.134   51.382   15.713   9.2000   23.926   6.8883   1.1406   4.0251   1.7085 2.863228 2.054218 
1 1 1    3    8   27 o   3.8307   1.0896   13.859   12.452   14.006   20.797   13.777   15.546   3.9425   1.6271   3.7189   1.4496 0.2235358 2.179156 
1 1 1    3    8   28 o   3.5245   1.6780 -17.5000   32.519 -17.5000   32.519   0.0000   0.0000   3.5245   1.6780  ?   ?       ?      ? 
1 1 1    3    9    0 f   50.983   1.8638  2614.81  189.464  2614.81  189.464   0.0000   0.0000   50.983   1.8638   50.983   1.8638 -0.000000 0.000000 
1 1 1    3    9    1 o   42.900   1.2024  1865.34   98.686  1781.30  163.729  1913.29  123.677   42.111   1.9440   43.689   1.4154 -1.578259 2.404715 
1 1 1    3    9    2 o   47.645   1.2938  2244.69  108.829  2358.30  213.774  2204.94  126.440   48.394   2.2087   46.896   1.3481 1.498104 2.587589 
1 1 1    3    9    3 o   32.083   0.9058  1026.58   50.351  1043.60  101.006  1020.96   58.082   32.236   1.5667   31.929   0.9095 0.3065434 1.811547 
1 1 1    3    9    4 o   33.770   0.9954  1143.80   67.220  1164.08   95.270  1123.70   94.857   34.069   1.3982   33.471   1.4170 0.5974617 1.990704 
1 1 1    3    9    5 o   51.442   1.0224  2655.68  104.965  2675.04  144.128  2633.80  153.171   51.647   1.3953   51.237   1.4947 0.4104156 2.044780 
1 1 1    3    9    6 o   50.603   0.9727  2567.16   98.438  2583.09  139.887  2551.53  138.547   50.759   1.3780   50.448   1.3732 0.3106117 1.945345 
1 1 1    3    9    7 o   50.810   1.1061  2585.91  109.637  2621.79  176.164  2563.22  140.070   51.074   1.7246   50.545   1.3856 0.5283852 2.212258 
1 1 1    3    9    8 o   26.176   0.6921  683.403   36.134  636.415   49.001  739.414   53.499   25.195   0.9724   27.157   0.9850 -1.961540 1.384116 
1 1 1    3    9    9 f   35.286   0.9355  1266.32   64.420  1197.27  101.445  1312.98   83.392   34.441   1.4727   36.132   1.1540 -1.690441 1.871004 
1 1 1    3    9   10 o   10.857   0.5434  118.459   11.798  116.697   16.660  120.231   16.710   10.776   0.7730   10.938   0.7638 -0.1626053 1.086764 
1 1 1    3    9   11 o   7.6763   0.6461   59.209   9.6541   58.756   12.292   59.938   15.597   7.6442   0.8040   7.7084   1.0117 -0.6415129E-01 1.292255 
1 1 1    3    9   12 o   3.3970   0.7358   11.318   5.6267   15.780   8.1788   7.3088   7.7531   3.8789   1.0350   2.9152   1.0459 0.9637420 1.471500 
1 1 1    3    9   13 o   6.2714   0.9199   39.976   11.538   0.0000   0.0000   39.976   11.538  ?   ?    6.2714   0.9199      ?      ? 
1 1 1    3    9   14 f   6.0640   1.0139   38.482   9.9849   40.159   23.698   38.120   11.010   6.0193   1.8165   6.1088   0.9012 -0.8949280E-01 2.027768 
1 1 1    3    9   15 o   4.5580   0.7400   21.236   6.6411   30.234   10.328   14.893   8.6717   5.3529   1.0015   3.7631   1.0896 1.589860 1.479942 
1 1 1    3    9   16 o   8.5679   0.5791   75.699   8.5786   72.060   16.936   76.955   9.9494   8.3948   1.0087   8.7411   0.5691 -0.3463545 1.158203 
1 1 1    3    9   17 o   7.0274   0.6802   50.504   8.7652   51.076   15.983   50.258   10.482   7.0201   1.1384   7.0347   0.7450 -0.1452875E-01 1.360495 
1 1 1    3    9   18 o   4.0168   1.7232   1.4764   24.809   1.4764   24.809   0.0000   0.0000   4.0168   1.7232  ?   ?       ?      ? 
1 1 1    3    9   19 f   5.9298   1.1820   38.722   14.555   42.446   18.517   32.700   23.546   6.2623   1.4985   5.5974   1.8283 0.6649475 2.363929 
1 1 1    3    9   20 o   6.1698   0.9939   48.699   10.730   23.100   23.423   55.498   12.071   4.9534   1.8121   7.3862   0.8171 -2.432794 1.987844 
1 1 1    3    9   21 o   5.0013   1.1781   25.744   13.955   18.751   18.862   34.200   20.742   4.4537   1.6266   5.5489   1.7046 -1.095215 2.356172 
1 1 1    3    9   22 o   4.8931   0.9976   25.713   10.902   14.218   15.224   37.810   15.618   3.9448   1.4580   5.8414   1.3619 -1.896532 1.995181 
1 1 1    3    9   23 o   4.4431   1.1324   18.849   13.674  -0.4000   24.459   27.600   16.492   3.8606   1.6834   5.0255   1.5151 -1.164844 2.264838 
1 1 1    3    9   24 f   3.2182   1.0077  -3.3459   12.744   3.8397   19.675  -8.5406   16.728   3.5944   1.5380   2.8421   1.3023 0.7522788 2.015348 
1 1 1    3    9   25 o   5.1939   1.2157   19.350   18.451 -17.3981   23.783   74.900   29.241   3.0423   1.4446   7.3455   1.9557 -4.303178 2.431372 
1 1 1    3    9   26 o   4.1979   1.1442   18.148   13.590   16.861   19.753   19.306   18.727   4.1435   1.6285   4.2523   1.6078 -0.1087346 2.288436 
1 1 1    3    9   27 o   5.8956   1.1582   37.609   16.136   85.158   26.637   10.046   20.281   8.0871   1.7008   3.7041   1.5726 4.383047 2.316441 
1 1 1    3    9   28 o   4.2979   1.1974   18.811   15.416   28.332   22.438   10.300   21.216   4.7791   1.7694   3.8168   1.6138 0.9623590 2.394805 
1 1 1    3   10    0 o   69.464   4.7452  4967.74  652.180   0.0000   0.0000  4967.74  652.180   69.464   4.7452   69.464   4.7452 -0.000000 0.000000 
1 1 1    3   10    1 o   16.450   1.0342  271.000   34.025   0.0000   0.0000  271.000   34.025  ?   ?    16.450   1.0342      ?      ? 
1 1 1    3   10    2 o   81.242   2.1031  6734.90  314.235  6550.00  565.307  6817.58  378.018   80.225   3.5233   82.260   2.2977 -2.034523 4.206286 
1 1 1    3   10    3 o   58.482   1.2506  3436.56  145.757  3441.50  198.027  3430.72  215.322   58.539   1.6914   58.424   1.8427 0.1149902 2.501299 
1 1 1    3   10    4 o   60.593   1.2870  3692.52  155.675  3767.08  215.019  3610.38  225.684   61.246   1.7554   59.940   1.8826 1.306458 2.573986 
1 1 1    3   10    5 f   64.073   1.7374  4147.42  189.457  4130.29  387.758  4152.79  217.141   63.839   3.0370   64.308   1.6883 -0.4697723 3.474733 
1 1 1    3   10    6 o   30.986   0.8185  963.013   50.722  962.141   71.724  963.885   71.739   30.972   1.1579   31.000   1.1571 -0.2812767E-01 1.636951 
1 1 1    3   10    7 o   25.124   0.6823  635.508   32.223  640.551   39.430  625.368   55.912   25.286   0.7797   24.961   1.1200 0.3252163 1.364641 
1 1 1    3   10    8 o   60.244   1.1781  3668.44  141.429  3600.58  191.255  3750.33  210.092   59.658   1.6029   60.830   1.7269 -1.171661 2.356159 
1 1 1    3   10    9 o   18.498   0.4697  344.110   17.333  317.254   24.583  370.665   24.444   17.776   0.6915   19.220   0.6359 -1.444096 0.9394255 
1 1 1    3   10   10 o   12.373   0.4208  153.596   10.189  153.306   16.161  153.787   13.127   12.359   0.6538   12.386   0.5299 -0.2703857E-01 0.8415776 
1 1 1    3   10   11 o   2.6707   0.6351   5.4252   4.3535   0.6654   5.8575   11.299   6.5071   2.0383   0.8541   3.3031   0.9400 -1.264756 1.270121 
1 1 1    3   10   12 o   17.066   0.5060  292.787   16.176  297.203   28.457  290.679   19.662   17.134   0.8304   16.998   0.5783 0.1354828 1.011966 
1 1 1    3   10   13 o   10.109   0.6285  109.509   11.068  116.675   13.070   91.345   20.810   10.765   0.6071   9.4525   1.1008 1.312618 1.257084 
1 1 1    3   10   14 o   5.3287   0.9388   30.001   8.9262   29.907   10.232   30.300   18.260   5.3337   0.9958   5.3238   1.5918 0.9983540E-02 1.877660 
1 1 1    3   10   15 o   4.4200   0.7998   20.766   7.0670   21.842   10.610   19.909   9.4744   4.5192   1.1661   4.3207   1.0950 0.1985416 1.599633 
1 1 1    3   10   16 f   8.6796   0.6076   78.273   9.4770   72.820   17.502   80.535   11.272   8.4269   1.0385   8.9323   0.6310 -0.5053463 1.215148 
1 1 1    3   10   17 f   5.5890   1.1199   30.428   10.205   37.403   27.008   29.266   11.022   5.9280   1.9592   5.2500   1.0856 0.6780491 2.239866 
1 1 1    3   10   18 f   3.8126   1.0259   11.387   10.808   11.200   14.812   11.600   15.807   3.7651   1.4283   3.8601   1.4729 -0.9500098E-01 2.051715 
1 1 1    3   10   19 f   6.7339   1.1254   59.627   16.735   9.0555   30.623   81.163   19.983   4.6262   1.9465   8.8415   1.1301 -4.215266 2.250778 
1 1 1    3   10   20 o   7.1026   1.2182   49.070   11.298   63.389   36.939   47.593   11.867   7.3759   2.2763   6.8294   0.8688 0.5464411 2.436443 
1 1 1    3   10   21 o   4.5826   1.0259   22.164   10.543   18.485   16.668   24.618   13.613   4.3782   1.5374   4.7870   1.3587 -0.4087892 2.051740 
1 1 1    3   10   22 o   5.5842   0.9974   32.848   11.577   47.927   17.010   19.838   15.800   6.7029   1.3158   4.4655   1.4991 2.237493 1.994704 
1 1 1    3   10   23 o   5.9426   1.4697   25.563   15.220   72.050   44.580   19.430   16.193   7.5244   2.5182   4.3607   1.5162 3.163684 2.939432 
1 1 1    3   10   24 o   4.6281   1.1034   18.255   12.322   42.262   21.498   6.5112   15.037   5.8953   1.7181   3.3610   1.3849 2.534337 2.206785 
1 1 1    3   10   25 f   4.2726   1.1476   20.424   13.506   14.604   22.915   23.522   16.718   4.0977   1.7009   4.4475   1.5409 -0.3498478 2.295127 
1 1 1    3   10   26 f   5.0096   1.2028   33.425   14.388   30.957   22.485   35.137   18.723   4.8379   1.7746   5.1812   1.6242 -0.3432603 2.405677 
1 1 1    3   10   27 o   3.5531   0.9915   9.8256   10.590   22.601   16.859   1.4979   13.611   4.2576   1.5404   2.8487   1.2486 1.408942 1.982922 
1 1 1    3   11    0 o   54.015   2.4304  2946.70  261.342  2946.70  261.342   0.0000   0.0000   54.015   2.4304   54.015   2.4304 -0.000000 0.000000 
1 1 1    3   11    1 o   35.957   1.0423  1297.99   70.758  1292.80  122.095  1300.61   86.824   35.885   1.7012   36.029   1.2049 -0.1434746 2.084696 
1 1 1    3   11    2 o   75.461   1.9549  5820.77  273.221  5590.80  483.844  5928.43  331.055   74.190   3.2608   76.733   2.1572 -2.542252 3.909798 
1 1 1    3   11    3 o   27.197   0.8479  739.323   43.291  735.130   52.724  748.000   75.842   27.091   0.9731   27.303   1.3889 -0.2123680 1.695875 
1 1 1    3   11    4 o   38.448   0.9098  1483.93   69.953  1484.81   99.526  1483.07   98.343   38.458   1.2939   38.438   1.2793 0.2085876E-01 1.819554 
1 1 1    3   11    5 o   10.676   0.7177  109.253   11.250  121.856   28.810  106.985   12.221   11.013   1.3080   10.338   0.5910 0.6743908 1.435354 
1 1 1    3   11    6 o   24.772   0.5678  615.192   28.132  615.375   39.695  615.007   39.875   24.776   0.8011   24.768   0.8050 0.7711411E-02 1.135651 
1 1 1    3   11    7 o   22.825   0.5549  522.047   24.824  519.235   32.018  526.284   39.306   22.755   0.7035   22.894   0.8584 -0.1385441 1.109892 
1 1 1    3   11    8 o   19.838   0.5410  395.637   21.463  392.027   30.440  399.205   30.267   19.747   0.7708   19.928   0.7594 -0.1815281 1.082011 
1 1 1    3   11    9 o   17.108   0.5098  287.899   17.156  327.209   27.411  262.583   21.997   18.044   0.7596   16.172   0.6801 1.871948 1.019537 
1 1 1    3   11   10 o   22.624   0.5802  511.212   25.554  536.692   41.621  495.797   32.374   23.054   0.9027   22.195   0.7293 0.8581772 1.160491 
1 1 1    3   11   11 o   23.660   0.6293  567.675   29.589  563.716   44.314  570.861   39.749   23.568   0.9401   23.753   0.8367 -0.1851254 1.258542 
1 1 1    3   11   12 o   15.682   0.5409  247.426   16.806  254.704   25.744  242.021   22.185   15.873   0.8109   15.491   0.7161 0.3818207 1.081815 
1 1 1    3   11   13 o   4.8759   0.6078   23.886   5.6791   33.598   8.7651   16.860   7.4557   5.7614   0.7607   3.9904   0.9482 1.771046 1.215617 
1 1 1    3   11   14 o   8.3272   0.4821   69.159   7.7976   74.125   12.829   66.250   9.8195   8.5511   0.7502   8.1032   0.6059 0.4478912 0.9642907 
1 1 1    3   11   15 o   10.208   0.5016  103.618   9.3031  109.581   17.452  101.251   10.995   10.387   0.8401   10.029   0.5482 0.3580332 1.003139 
1 1 1    3   11   16 f   3.5035   0.9246   10.015   7.3802   9.0000   16.975   10.252   8.1953   3.7734   1.5012   3.2336   1.0797 0.5398326 1.849116 
1 1 1    3   11   17 o   6.5320   0.6483   43.720   8.2137   42.618   13.248   44.408   10.469   6.4487   1.0272   6.6154   0.7912 -0.1666985 1.296606 
1 1 1    3   11   18 o   8.6749   0.6755   73.050   11.288   89.562   19.361   64.546   13.894   9.3716   1.0330   7.9782   0.8708 1.393322 1.351005 
1 1 1    3   11   19 o   10.302   0.5940  103.606   11.588  121.603   20.560   95.228   14.029   10.908   0.9424   9.6960   0.7234 1.212347 1.188041 
1 1 1    3   11   20 o   4.7724   1.2104   23.206   12.224   3.1497   35.702   25.869   13.011   4.6772   2.0368   4.8676   1.3083 -0.1903419 2.420849 
1 1 1    3   11   21 o   6.2207   0.9840   36.508   10.510   58.100   22.159   30.240   11.938   7.1697   1.5872   5.2716   1.1634 1.898104 1.967960 
1 1 1    3   11   22 f   5.1210   1.0396   27.831   11.542   38.251   16.848   18.617   15.844   5.9053   1.4396   4.3366   1.5002 1.568669 2.079200 
1 1 1    3   11   23 o   4.7300   0.9892   23.262   10.182   32.710   15.505   16.097   13.502   5.4405   1.4125   4.0194   1.3852 1.421076 1.978389 
1 1 1    3   11   24 o   2.9327   0.9265  -3.0953   11.041  -7.2698   14.648   2.3971   16.802   2.6344   1.2114   3.2311   1.4022 -0.5966487 1.852995 
1 1 1    3   11   25 o   4.7630   1.2693   25.273   16.025   27.053   19.361   21.400   28.556   4.8109   1.6588   4.7152   1.9217 0.9572220E-01 2.538566 
1 1 1    3   11   26 o   3.6418   1.0179   11.809   10.661   16.965   17.554   8.7948   13.420   3.9898   1.5444   3.2938   1.3264 0.6959262 2.035787 
1 1 1    3   11   27 o   4.6603   1.1868   15.271   13.138   55.564   27.383   3.2205   14.975   6.2381   1.9656   3.0824   1.3307 3.155657 2.373652 
1 1 1    3   12    0 o   23.985   1.2763  581.400   60.827  581.400   60.827   0.0000   0.0000   23.985   1.2763   23.985   1.2763 -0.000000 0.000000 
1 1 1    3   12    1 o   74.860   1.9425  5807.31  269.771  5474.10  473.192  5967.75  328.360   72.947   3.2434   76.773   2.1385 -3.826630 3.884966 
1 1 1    3   12    2 o   15.943   0.7227  254.563   23.044   0.0000   0.0000  254.563   23.044  ?   ?    15.943   0.7227      ?      ? 
1 1 1    3   12    3 o   41.367   1.0521  1709.37   84.968  1657.66  108.201  1792.56  137.233   40.589   1.3329   42.144   1.6281 -1.555492 2.104144 
1 1 1    3   12    4 o   5.4136   0.8048   29.388   8.7134   0.0000   0.0000   29.388   8.7134  ?   ?    5.4136   0.8048      ?      ? 
1 1 1    3   12    5 o   24.969   0.6513  621.011   32.085  657.746   50.233  595.696   41.699   25.580   0.9819   24.358   0.8560 1.221178 1.302603 
1 1 1    3   12    6 o   8.0589   0.3391   65.111   5.4582   69.296   7.7439   60.979   7.6944   8.3168   0.4656   7.8009   0.4932 0.5159106 0.6782085 
1 1 1    3   12    7 o   13.231   0.4963  176.323   13.013  180.042   17.375  171.572   19.638   13.394   0.6486   13.067   0.7514 0.3268290 0.9926334 
1 1 1    3   12    8 o   15.824   0.6069  258.902   15.973  239.726   33.154  264.698   18.229   15.401   1.0763   16.246   0.5610 -0.8447990 1.213773 
1 1 1    3   12    9 o   15.687   0.4685  247.862   14.362  245.499   22.826  249.410   18.477   15.615   0.7309   15.758   0.5863 -0.1428690 0.9369616 
1 1 1    3   12   10 o   8.6646   0.5397   75.478   9.3529   0.0000   0.0000   75.478   9.3529  ?   ?    8.6646   0.5397      ?      ? 
1 1 1    3   12   11 o   20.646   0.4494  426.121   18.113  442.780   29.209  415.712   23.088   20.958   0.6969   20.334   0.5677 0.6231575 0.8988477 
1 1 1    3   12   12 o   6.0596   0.5540   37.655   6.6278   33.310   9.8066   41.308   8.9924   5.7262   0.8563   6.3930   0.7033 -0.6667929 1.108095 
1 1 1    3   12   13 o   5.7430   0.5508   33.583   5.9810   33.182   10.255   33.790   7.3628   5.7025   0.8992   5.7834   0.6365 -0.8095551E-01 1.101694 
1 1 1    3   12   14 o   5.2867   0.6552   28.661   6.6677   37.699   9.9544   21.306   8.9797   6.0952   0.8166   4.4781   1.0248 1.617142 1.310340 
1 1 1    3   12   15 o   12.626   0.4154  162.847   10.200  152.230   16.154  169.887   13.153   12.264   0.6586   12.987   0.5064 -0.7236881 0.8307779 
1 1 1    3   12   16 o   13.491   0.4689  184.595   12.539  190.819   16.827  176.822   18.804   13.758   0.6116   13.225   0.7109 0.5329905 0.9377775 
1 1 1    3   12   17 o   7.0831   1.1077   47.423   12.328   65.160   30.042   43.832   13.518   7.6208   1.9600   6.5455   1.0326 1.075260 2.215365 
1 1 1    3   12   18 o   9.8828   0.6409  103.065   11.927   93.036   20.048  108.560   14.839   9.4467   1.0611   10.319   0.7190 -0.8722191 1.281760 
1 1 1    3   12   19 o   8.3659   1.1988   76.907   14.035   77.464   37.238   76.814   15.153   8.0668   2.2324   8.6650   0.8744 -0.5981998 2.397541 
1 1 1    3   12   20 o   11.894   0.5840  140.442   12.430  152.348   24.033  136.095   14.523   12.184   0.9862   11.605   0.6257 0.5791912 1.167993 
1 1 1    3   12   21 f   3.7779   1.0220   10.674   10.788   8.8870   15.950   12.181   14.647   3.7161   1.4624   3.8398   1.4280 -0.1237431 2.043973 
1 1 1    3   12   22 o   3.9128   1.0483   10.338   10.518   5.5014   12.464   22.301   19.601   3.1506   1.2749   4.6749   1.6646 -1.524335 2.096695 
1 1 1    3   12   23 o   5.9995   1.0241   50.373   13.832   66.358   16.212   7.6000   26.520   7.8920   1.0271   4.1070   1.7719 3.785039 2.048110 
1 1 1    3   12   24 o   4.6324   1.4552   17.995   22.616   13.795   25.308   34.647   50.397   4.0833   1.7458   5.1815   2.3288 -1.098256 2.910485 
1 1 1    3   12   25 o   3.6131   1.0971   7.0436   13.722   13.356   22.885   3.5000   17.146   3.9813   1.6793   3.2449   1.4123 0.7363944 2.194260 
1 1 1    3   12   26 o   5.5975   1.1841   35.315   13.226   64.223   25.665   24.862   15.434   6.7476   1.8476   4.4474   1.4816 2.300168 2.368274 
1 1 1    3   12   27 o   3.6281   1.1191   6.1949   13.717   6.7444   15.785   4.5000   27.723   3.3437   1.4017   3.9124   1.7450 -0.5686948 2.238248 
1 1 1    3   13    0 o   4.6558   1.0202   24.600   8.3173   24.600   8.3173   0.0000   0.0000   4.6558   1.0202   4.6558   1.0202 -0.000000 0.000000 
1 1 1    3   13    1 o   18.147   0.6585  329.544   22.467  335.100   39.278  326.842   27.391   18.245   1.0764   18.049   0.7588 0.1960506 1.316977 
1 1 1    3   13    2 o   31.232   0.9964  969.356   59.686  1052.60  101.493  925.348   73.795   32.188   1.5766   30.275   1.2187 1.912380 1.992703 
1 1 1    3   13    3 o   28.070   1.1933  834.051   48.390  763.912  119.638  847.770   52.912   27.120   2.2057   29.021   0.9116 -1.900986 2.386688 
1 1 1    3   13    4 o   9.1463   0.4009   83.914   7.3039   84.070   9.9018   83.729   10.818   9.1568   0.5407   9.1358   0.5920 0.2099705E-01 0.8017741 
1 1 1    3   13    5 o   18.717   0.4335  350.685   16.172  342.788   21.893  360.170   23.993   18.487   0.5921   18.946   0.6332 -0.4589291 0.8669145 
1 1 1    3   13    6 o   32.365   0.6050  1053.88   39.153  1076.54   56.107  1032.37   54.661   32.703   0.8578   32.027   0.8534 0.6768799 1.210002 
1 1 1    3   13    7 o   31.516   1.2662  1106.23   54.742  922.089  139.622  1139.68   59.507   29.425   2.3725   33.607   0.8853 -4.182531 2.532303 
1 1 1    3   13    8 o   22.751   0.4674  520.632   21.268  514.096   29.848  527.372   30.313   22.606   0.6602   22.896   0.6620 -0.2896538 0.9348987 
1 1 1    3   13    9 o   31.388   0.6167  1005.26   36.571  982.386   62.617  1017.10   45.053   31.038   1.0087   31.737   0.7098 -0.6990986 1.233399 
1 1 1    3   13   10 o   16.788   0.4308  278.647   14.159  308.795   22.918  260.039   18.006   17.499   0.6548   16.077   0.5600 1.422825 0.8616323 
1 1 1    3   13   11 o   21.476   0.4739  465.486   20.352  466.872   29.050  464.150   28.520   21.506   0.6754   21.446   0.6649 0.5970955E-01 0.9477805 
1 1 1    3   13   12 o   9.1040   0.9009   97.175   9.2628   75.299   27.660   99.938   9.8304   8.2414   1.7331   9.9665   0.4932 -1.725102 1.801870 
1 1 1    3   13   13 o   8.1046   0.4460   67.701   6.9343   60.735   11.216   72.012   8.8222   7.7485   0.7238   8.4606   0.5214 -0.7120705 0.8920048 
1 1 1    3   13   14 o   12.250   0.4240  152.668   10.302  140.081   15.164  163.457   14.040   11.768   0.6443   12.731   0.5514 -0.9634800 0.8480383 
1 1 1    3   13   15 o   7.8653   0.5945   59.962   7.9962   68.436   16.769   57.468   9.0971   8.1796   1.0250   7.5511   0.6024 0.6285930 1.188916 
1 1 1    3   13   16 o   8.3141   0.6087   67.127   8.8196   76.985   17.996   64.010   10.118   8.6652   1.0384   7.9630   0.6353 0.7021217 1.217341 
1 1 1    3   13   17 o   20.998   0.4744  457.938   18.518  413.465   32.000  480.330   22.707   20.161   0.7936   21.836   0.5199 -1.674837 0.9487595 
1 1 1    3   13   18 o   5.0375   1.6425   26.600   19.005   0.0000   0.0000   26.600   19.005  ?   ?    5.0375   1.6425      ?      ? 
1 1 1    3   13   19 o   5.4904   1.2228   34.795   14.904   8.9571   32.755   41.542   16.737   4.7923   2.0146   6.1886   1.3866 -1.396281 2.445688 
1 1 1    3   13   20 o   6.4658   1.0316   46.448   11.771   43.200   23.635   47.520   13.575   6.1525   1.8039   6.7791   1.0012 -0.6266141 2.063117 
1 1 1    3   13   21 o   4.8536   1.1303   26.204   12.889   11.100   24.664   31.879   15.118   4.3370   1.7788   5.3702   1.3950 -1.033194 2.260599 
1 1 1    3   13   22 o   5.4688   1.9608   33.300   27.243   33.300   27.243   0.0000   0.0000   5.4688   1.9608  ?   ?       ?      ? 
1 1 1    3   13   23 f   3.9066   1.2198   7.9379   16.132   12.358   17.567 -15.8472   40.751   3.7762   1.5186   4.0369   1.9092 -0.2606828 2.439545 
1 1 1    3   13   24 o   3.5299   1.1937  -7.2452   15.866  -2.4192   16.648 -55.0222   52.381   3.0347   1.3530   4.0251   1.9670 -0.9904120 2.387390 
1 1 1    3   13   25 o   5.3107   1.2534   34.883   16.615   56.800   25.013   17.574   22.228   6.4529   1.8453   4.1685   1.6968 2.284385 2.506825 
1 1 1    3   13   26 o   4.6782   1.4884   27.293   15.673   27.293   15.673   0.0000   0.0000   4.6782   1.4884  ?   ?       ?      ? 
1 1 1    3   14    0 o   64.479   2.4101  4276.10  309.822  4276.10  309.822   0.0000   0.0000   64.479   2.4101   64.479   2.4101 -0.000000 0.000000 
1 1 1    3   14    1 o   15.085   0.5492  230.194   15.129  225.100   27.621  232.378   18.084   14.950   0.9238   15.221   0.5940 -0.2717113 1.098307 
1 1 1    3   14    2 o   46.962   1.0432  2215.72   79.691  2300.10  175.181  2193.70   89.486   47.270   1.8530   46.654   0.9590 0.6165237 2.086446 
1 1 1    3   14    3 o   48.036   1.1058  2375.79   97.348  2312.50  176.004  2403.69  116.848   47.358   1.8582   48.713   1.1994 -1.354885 2.211661 
1 1 1    3   14    4 o   20.849   0.4797  436.928   19.959  440.240   27.387  433.176   29.148   20.937   0.6540   20.762   0.7020 0.1753922 0.9594204 
1 1 1    3   14    5 o   14.412   0.4487  210.700   12.783  224.657   17.189  193.427   19.121   14.958   0.5746   13.867   0.6895 1.091010 0.8974862 
1 1 1    3   14    6 o   22.684   0.5416  518.271   24.333  521.439   37.140  515.888   32.208   22.732   0.8169   22.635   0.7115 0.9666634E-01 1.083297 
1 1 1    3   14    7 o   26.767   0.5747  725.114   29.836  724.051   37.836  726.861   48.518   26.781   0.7064   26.752   0.9068 0.2945137E-01 1.149470 
1 1 1    3   14    8 o   11.640   0.4318  134.972   9.9722  126.446   13.146  146.526   15.304   11.214   0.5862   12.066   0.6342 -0.8519773 0.8635680 
1 1 1    3   14    9 o   20.798   0.6413  442.571   26.663  461.554   37.957  424.078   37.463   21.245   0.8933   20.351   0.9205 0.8946247 1.282660 
1 1 1    3   14   10 o   4.4356   0.6895   23.883   5.4497   12.600   10.828   27.711   6.3066   3.6268   1.2409   5.2445   0.6013 -1.617670 1.378938 
1 1 1    3   14   11 o   12.161   0.4494  149.457   9.5276  149.046   18.826  149.599   11.047   12.121   0.7766   12.201   0.4527 -0.7996273E-01 0.8988793 
1 1 1    3   14   12 o   8.7401   0.5074   75.911   8.7382   69.949   11.259   84.942   13.857   8.3216   0.6765   9.1587   0.7565 -0.8370676 1.014862 
1 1 1    3   14   13 o   17.803   0.4820  316.042   16.153  335.897   28.450  306.597   19.622   18.173   0.7828   17.433   0.5628 0.7397099 0.9640762 
1 1 1    3   14   14 o   7.8764   0.5177   62.816   8.1481   60.892   11.645   64.661   11.405   7.7558   0.7507   7.9970   0.7131 -0.2411904 1.035418 
1 1 1    3   14   15 o   14.383   0.4201  210.974   11.291  201.927   19.656  215.430   13.794   14.128   0.6956   14.639   0.4711 -0.5103483 0.8401660 
1 1 1    3   14   16 o   3.9532   0.9384   14.572   8.3203   18.458   14.658   12.724   10.106   4.3072   1.4439   3.5991   1.1989 0.7080591 1.876787 
1 1 1    3   14   17 f   6.0778   1.2745   39.303   15.385   42.522   29.522   38.103   18.027   6.2512   2.0475   5.9043   1.5181 0.3469214 2.548917 
1 1 1    3   14   18 o   3.1243   1.2532   5.5904   11.931   0.0000   0.0000   5.5904   11.931  ?   ?    3.1243   1.2532      ?      ? 
1 1 1    3   14   19 o   4.1811   1.1486   12.654   14.614  -2.3000   22.705   23.229   19.094   3.6339   1.6021   4.7282   1.6463 -1.094374 2.297182 
1 1 1    3   14   20 o   4.0749   0.8994   16.722   9.0567   3.2581   14.146   26.075   11.790   3.2151   1.3356   4.9347   1.2050 -1.719584 1.798882 
1 1 1    3   14   21 o   6.7601   1.2020   19.954   13.774  115.950   38.365   5.7500   14.758   10.121   1.9663   3.3996   1.3830 6.721021 2.403952 
1 1 1    3   14   22 f   5.7139   1.1892   39.774   14.523   43.510   18.400   33.600   23.653   6.1009   1.5149   5.3269   1.8336 0.7740288 2.378469 
1 1 1    3   14   23 o   4.1182   1.1190   17.581   13.461   24.249   16.117   2.2000   24.477   4.5271   1.5141   3.7094   1.6480 0.8177075 2.237929 
1 1 1    3   14   24 o   6.7342   1.4756   52.407   14.403   48.564   14.962  100.989   53.199   6.4615   1.2020   7.0069   2.6952 -0.5454116 2.951120 
1 1 1    3   14   25 o   4.3148   1.1676   21.970   15.941  -4.0000   27.477   35.146   19.572   3.5285   1.6355   5.1010   1.6670 -1.572533 2.335281 
1 1 1    3   14   26 o   4.3873   1.1058   22.137   14.457   35.438   17.143 -10.6176   26.901   5.3443   1.5274   3.4303   1.5995 1.913980 2.211651 
1 1 1    3   15    0 o   30.179   0.9199  925.800   55.285  911.200   78.185  940.400   78.185   29.936   1.3116   30.422   1.2903 -0.000000 0.000000 
1 1 1    3   15    1 o   47.043   1.0109  2274.44   93.688  2257.01  145.145  2286.88  122.663   46.780   1.5514   47.306   1.2965 -0.5260925 2.021797 
1 1 1    3   15    2 o   33.981   1.2842  1253.34   51.452  1141.49  159.398  1266.35   54.361   32.514   2.4512   35.448   0.7668 -2.933537 2.568341 
1 1 1    3   15    3 o   55.496   2.1107  3409.68  152.283  3512.17  425.764  3394.65  163.070   53.545   3.9757   57.446   1.4193 -3.900383 4.221482 
1 1 1    3   15    4 o   9.6325   0.4434   94.700   8.1903   88.753   13.438   98.215   10.331   9.3784   0.7164   9.8865   0.5225 -0.5081043 0.8867082 
1 1 1    3   15    5 o   15.691   0.4876  246.697   14.713  254.763   24.609  242.210   18.355   15.870   0.7753   15.511   0.5917 0.3591299 0.9752783 
1 1 1    3   15    6 o   13.362   0.7013  179.948   18.742  179.948   18.742   0.0000   0.0000   13.362   0.7013  ?   ?       ?      ? 
1 1 1    3   15    7 o   12.325   0.6284  155.062   15.483  148.900   21.743  161.400   22.052   12.073   0.9005   12.577   0.8767 -0.5034647 1.256750 
1 1 1    3   15    8 o   20.675   0.5011  432.047   20.709  438.208   28.972  425.611   29.612   20.830   0.6955   20.520   0.7215 0.3093395 1.002128 
1 1 1    3   15    9 o   19.554   0.4853  385.691   18.732  379.868   24.509  393.871   29.049   19.394   0.6319   19.713   0.7368 -0.3193245 0.9706332 
1 1 1    3   15   10 o   18.764   0.4681  354.573   16.413  358.421   28.976  352.754   19.916   18.806   0.7704   18.722   0.5319 0.8410263E-01 0.9361624 
1 1 1    3   15   11 o   27.581   0.5362  762.344   27.507  792.853   49.317  748.566   33.141   27.915   0.8833   27.247   0.6081 0.6676044 1.072436 
1 1 1    3   15   12 o   7.2796   0.4629   52.633   6.4891   57.258   10.939   50.121   8.0606   7.5116   0.7281   7.0476   0.5719 0.4639707 0.9258555 
1 1 1    3   15   13 o   5.7312   0.8227   33.383   8.0175   36.600   16.530   32.394   9.1681   5.8110   1.4317   5.6513   0.8111 0.1596732 1.645476 
1 1 1    3   15   14 o   7.7596   0.6656   57.437   9.1906   70.600   18.407   53.066   10.607   8.2809   1.1114   7.2383   0.7327 1.042583 1.331234 
1 1 1    3   15   15 o   8.8624   0.5656   74.800   9.1055   91.099   17.599   68.841   10.641   9.4622   0.9299   8.2625   0.6439 1.199730 1.131103 
1 1 1    3   15   16 o   18.874   0.4449  362.799   14.598  353.211   28.782  366.120   16.939   18.660   0.7712   19.089   0.4437 -0.4289093 0.8897516 
1 1 1    3   15   17 o   6.2870   0.8805   43.357   10.711   35.841   16.095   49.331   14.350   5.6813   1.4203   6.8928   1.0409 -1.211471 1.760914 
1 1 1    3   15   18 o   3.9077   1.0736   11.726   11.455   11.971   13.863   11.200   20.335   3.7244   1.3884   4.0909   1.6379 -0.3664820 2.147163 
1 1 1    3   15   19 f   11.259   0.8476  145.169   16.358   97.600   29.230  166.862   19.739   9.6723   1.5110   12.846   0.7683 -3.173575 1.695106 
1 1 1    3   15   20 f   4.2501   1.1416   15.135   13.265   10.427   17.196   22.055   20.846   3.8105   1.5125   4.6898   1.7105 -0.8793812 2.283274 
1 1 1    3   15   21 f   5.4345   1.1687   37.919   14.345   45.001   18.002   25.600   23.742   6.1304   1.4841   4.7386   1.8058 1.391846 2.337432 
1 1 1    3   15   22 f   4.9929   1.1460   31.080   12.261   36.487   22.981   28.929   14.497   5.1565   1.8055   4.8293   1.4118 0.3272166 2.291990 
1 1 1    3   15   23 o   3.9022   1.4630   15.585   15.436   0.0000   0.0000   15.585   15.436  ?   ?    3.9022   1.4630      ?      ? 
1 1 1    3   15   24 o   5.2227   1.3801   33.917   19.687   57.500   31.188   18.296   25.383   6.1678   2.1060   4.2775   1.7841 1.890325 2.760134 
1 1 1    3   15   25 o   5.3599   1.1645   40.419   15.780   53.524   18.952   10.800   28.493   6.6061   1.4721   4.1138   1.8047 2.492304 2.328987 
1 1 1    3   16    0 o   74.900   1.5538  5844.78  232.310  5820.90  328.382  5868.70  328.691   74.742   2.2011   75.059   2.1938 -0.000000 0.000000 
1 1 1    3   16    2 o   30.223   0.9431  926.511   57.005   0.0000   0.0000  926.511   57.005  ?   ?    30.223   0.9431      ?      ? 
1 1 1    3   16    3 o   15.707   0.7922  251.770   18.079  252.767   45.467  251.583   19.704   15.607   1.4566   15.807   0.6233 -0.1999903 1.584366 
1 1 1    3   16    4 o   33.001   0.8835  1114.42   47.111  1162.55  104.145  1102.03   52.825   33.073   1.5745   32.929   0.8021 0.1431656 1.767029 
1 1 1    3   16    5 o   30.595   1.1016  941.105   40.666  927.154   42.847  1067.77  129.101   30.249   0.7082   30.941   2.0863 -0.6917648 2.203211 
1 1 1    3   16    6 o   12.182   0.4157  150.594   10.046  137.049   14.730  162.372   13.736   11.660   0.6317   12.705   0.5406 -1.045231 0.8314130 
1 1 1    3   16    7 o   21.756   0.5049  468.853   21.193  441.792   26.347  518.458   35.672   20.916   0.6298   22.596   0.7894 -1.679455 1.009831 
1 1 1    3   16    8 o   25.206   0.6136  637.807   29.519  675.300   50.451  618.291   36.399   25.701   0.9815   24.710   0.7365 0.9903793 1.227123 
1 1 1    3   16    9 o   15.257   0.5267  231.425   14.097  244.500   27.968  226.971   16.322   15.498   0.9023   15.017   0.5435 0.4811134 1.053340 
1 1 1    3   16   10 o   12.712   0.7529  162.019   12.340  171.563   36.144  160.760   13.129   12.787   1.4133   12.637   0.5195 0.1495781 1.505784 
1 1 1    3   16   11 o   9.8794   0.4810   97.711   9.4563   88.200   12.639  109.806   14.252   9.3393   0.6767   10.419   0.6839 -1.080057 0.9620935 
1 1 1    3   16   12 o   17.948   0.3793  328.926   13.101  305.872   21.281  342.997   16.625   17.418   0.6109   18.479   0.4498 -1.061356 0.7586460 
1 1 1    3   16   13 o   6.5559   0.6532   46.451   7.4130   39.654   13.451   49.416   8.8838   6.1147   1.1419   6.9972   0.6348 -0.8824110 1.306476 
1 1 1    3   16   14 o   15.486   0.7016  256.212   20.135  280.352   24.999  211.633   33.972   16.642   0.7511   14.331   1.1853 2.311506 1.403235 
1 1 1    3   16   15 o   4.7759   1.0084   24.056   10.328   27.200   15.540   21.569   13.823   5.0270   1.4595   4.5249   1.3918 0.5020652 2.016755 
1 1 1    3   16   16 o   10.221   0.4915  106.747   9.9131  103.077   15.168  109.484   13.097   10.052   0.7545   10.391   0.6302 -0.3387833 0.9830936 
1 1 1    3   16   17 o   7.8110   0.6406   62.618   9.9781   57.109   14.089   68.161   14.133   7.4576   0.9446   8.1644   0.8655 -0.7068233 1.281193 
1 1 1    3   16   18 o   3.9290   1.1080   9.2518   13.116   7.9000   18.942   10.497   18.180   3.8846   1.5717   3.9734   1.5621 -0.8885050E-01 2.215945 
1 1 1    3   16   19 o   3.7640   1.0911   4.9229   12.876   18.500   21.632  -2.5264   16.023   4.4900   1.7207   3.0379   1.3423 1.452125 2.182292 
1 1 1    3   16   20 o   4.6643   1.0575   24.087   11.713   14.063   16.499   34.271   16.630   3.9133   1.5020   5.4153   1.4891 -1.502073 2.115041 
1 1 1    3   16   21 o   4.4808   1.2270   19.785   16.293   6.8360   22.133   35.100   24.071   3.7432   1.6169   5.2184   1.8461 -1.475254 2.454033 
1 1 1    3   16   22 f   5.4962   1.4185   35.286   15.699   35.286   15.699   0.0000   0.0000   5.4962   1.4185  ?   ?       ?      ? 
1 1 1    3   16   23 o   3.9867   1.1619   12.744   15.570   24.978   22.102   0.6931   21.936   4.5358   1.7390   3.4377   1.5413 1.098135 2.323778 
1 1 1    3   16   24 o   3.5396   1.0083   11.145   10.852   7.4193   14.127   16.510   16.952   3.2072   1.3337   3.8721   1.5125 -0.6648560 2.016527 
1 1 1    3   17    1 o   37.600   1.1304  1450.40   85.008   0.0000   0.0000  1450.40   85.008  ?   ?    37.600   1.1304      ?      ? 
1 1 1    3   17    2 o   18.103   0.4955  331.021   17.790  331.124   23.693  330.888   26.936   18.118   0.6539   18.088   0.7446 0.2967262E-01 0.9909158 
1 1 1    3   17    3 o   49.568   0.7463  2487.95   73.989   0.0000   0.0000  2487.95   73.989  ?   ?    49.568   0.7463      ?      ? 
1 1 1    3   17    4 o   25.801   0.9864  694.500   31.790  701.213   94.725  693.648   33.747   25.400   1.8647   26.202   0.6440 -0.8020115 1.972761 
1 1 1    3   17    5 o   5.3343   0.5270   27.978   5.4965   25.039   6.9432   32.911   8.9961   4.9747   0.6979   5.6939   0.7900 -0.7192364 1.054072 
1 1 1    3   17    6 f   20.115   0.5155  401.571   20.288  373.896   25.766  446.725   32.912   19.239   0.6696   20.991   0.7840 -1.751547 1.031004 
1 1 1    3   17    7 o   13.599   0.7947  192.630   16.449  185.934   38.600  194.116   18.182   13.331   1.4478   13.867   0.6556 -0.5363302 1.589324 
1 1 1    3   17    8 o   44.244   0.6481  2011.56   53.923  1951.63   92.936  2041.98   66.206   43.591   1.0660   44.898   0.7373 -1.307632 1.296143 
1 1 1    3   17    9 o   16.495   0.3618  275.612   11.507  267.982   18.844  280.149   14.531   16.296   0.5782   16.695   0.4352 -0.3985748 0.7236764 
1 1 1    3   17   10 o   18.335   0.3910  338.435   14.326  338.074   20.657  338.770   19.886   18.323   0.5637   18.347   0.5420 -0.2362633E-01 0.7819548 
1 1 1    3   17   11 o   9.8573   0.4858   98.621   9.4726  100.803   12.586   95.771   14.386   9.9923   0.6298   9.7222   0.7398 0.2700968 0.9716001 
1 1 1    3   17   12 o   18.475   0.4452  344.981   16.254  349.883   21.480  338.415   24.862   18.641   0.5761   18.309   0.6789 0.3322639 0.8904572 
1 1 1    3   17   13 o   9.2018   0.5491   89.428   9.7198  104.117   12.886   70.039   14.805   10.139   0.6355   8.2645   0.8957 1.874576 1.098201 
1 1 1    3   17   14 o   15.860   0.4518  254.307   14.268  257.769   19.358  250.190   21.110   15.986   0.6055   15.734   0.6708 0.2521458 0.9036751 
1 1 1    3   17   15 o   5.6701   0.8326   34.727   8.6956   33.049   15.418   35.509   10.530   5.4628   1.4036   5.8773   0.8958 -0.4145370 1.665145 
1 1 1    3   17   16 o   6.6975   0.8784   50.477   10.452   40.879   18.567   54.930   12.645   6.0665   1.5304   7.3284   0.8628 -1.261890 1.756822 
1 1 1    3   17   17 o   6.2468   1.3986   29.084   16.569   19.091   18.371   72.641   38.356   4.5190   1.6112   7.9747   2.2865 -3.455641 2.797180 
1 1 1    3   17   18 o   5.6813   1.3431   35.903   15.021   35.903   15.021   0.0000   0.0000   5.6813   1.3431  ?   ?       ?      ? 
1 1 1    3   17   19 o   5.0510   1.0371   28.761   11.325   34.944   15.575   21.826   16.495   5.5782   1.3987   4.5238   1.5317 1.054389 2.074205 
1 1 1    3   17   20 o   5.5617   0.9993   36.795   10.926   33.649   18.200   38.569   13.662   5.2801   1.5916   5.8432   1.2089 -0.5631452 1.998661 
1 1 1    3   17   21 o   5.6963   1.1791   40.282   13.526   41.953   15.631   35.300   26.991   6.0384   1.3302   5.3543   1.9473 0.6841245 2.358263 
1 1 1    3   17   22 o   4.6376   1.0105   29.439   12.338   40.296   14.260  -2.9000   24.610   5.8270   1.2603   3.4482   1.5799 2.378817 2.020954 
1 1 1    3   17   23 o   3.5218   1.0165   2.5994   12.922 -17.9538   17.631   26.455   18.995   2.5141   1.2073   4.5295   1.6357 -2.015426 2.033000 
1 1 1    3   17   24 o   5.6954   2.5224   48.624   56.908   48.624   56.908   0.0000   0.0000   5.6954   2.5224  ?   ?       ?      ? 
1 1 1    3   18    0 o   4.6756   1.6323   29.135   13.809   0.0000   0.0000   29.135   13.809   4.6756   1.6323   4.6756   1.6323 -0.000000 0.000000 
1 1 1    3   18    1 o   46.476   1.1434  2223.53  106.281   0.0000   0.0000  2223.53  106.281  ?   ?    46.476   1.1434      ?      ? 
1 1 1    3   18    2 o   13.688   0.7858  198.989   14.463  183.473   38.948  201.471   15.577   13.229   1.4720   14.146   0.5506 -0.9169960 1.571637 
1 1 1    3   18    3 o   29.311   0.6570  867.331   38.513   0.0000   0.0000  867.331   38.513  ?   ?    29.311   0.6570      ?      ? 
1 1 1    3   18    4 o   37.624   1.3092  1521.49   69.064  1517.79  178.192  1522.14   74.920   36.634   2.4321   38.614   0.9701 -1.980854 2.618430 
1 1 1    3   18    5 o   47.486   0.6865  2292.07   61.545  2267.72   75.366  2340.82  106.632   47.274   0.7971   47.697   1.1178 -0.4228783 1.372907 
1 1 1    3   18    6 o   12.246   0.5728  152.411   13.824  154.100   21.507  151.222   18.045   12.286   0.8753   12.206   0.7392 0.7928658E-01 1.145635 
1 1 1    3   18    7 o   29.489   1.0900  950.680   43.449  879.567  115.131  962.490   46.919   28.184   2.0425   30.795   0.7618 -2.611172 2.179933 
1 1 1    3   18    8 o   11.245   0.4774  127.761   10.335  127.561   17.094  127.876   12.975   11.223   0.7616   11.267   0.5758 -0.4417896E-01 0.9547398 
1 1 1    3   18    9 o   20.858   0.4725  443.611   18.825  425.583   31.360  453.768   23.538   20.490   0.7652   21.226   0.5545 -0.7357330 0.9450043 
1 1 1    3   18   10 o   6.4401   0.7084   41.954   9.1249   0.0000   0.0000   41.954   9.1249  ?   ?    6.4401   0.7084      ?      ? 
1 1 1    3   18   11 o   11.233   0.4055  126.014   9.0629  136.173   13.702  118.114   12.083   11.631   0.5891   10.836   0.5576 0.7948971 0.8110906 
1 1 1    3   18   12 o   8.2102   0.6441   68.566   10.515   78.237   15.888   61.028   14.027   8.7194   0.9111   7.7010   0.9107 1.018361 1.288170 
1 1 1    3   18   13 o   9.7990   0.4785   98.367   9.1183   91.550   14.420  102.909   11.770   9.4977   0.7591   10.100   0.5827 -0.6025181 0.9569710 
1 1 1    3   18   14 o   4.7351   1.1282   22.343   10.775   20.867   25.620   22.660   11.877   4.8921   1.8731   4.5782   1.2582 0.3139324 2.256441 
1 1 1    3   18   15 f   3.8988   1.0121   13.478   10.136   16.136   16.303   11.804   12.941   4.1496   1.5128   3.6481   1.3451 0.5015497 2.024276 
1 1 1    3   18   16 o   3.8191   0.9323   13.492   8.6576   16.992   12.973   10.682   11.625   4.1223   1.3576   3.5158   1.2781 0.6064723 1.864582 
1 1 1    3   18   17 o   10.796   0.6293  117.122   13.170  133.777   22.010  107.833   16.437   11.345   0.9700   10.247   0.8020 1.097717 1.258640 
1 1 1    3   18   18 o   3.8208   0.9409   14.542   8.7637   12.459   13.998   15.885   11.239   3.7457   1.3954   3.8959   1.2626 -0.1501973 1.881853 
1 1 1    3   18   19 o   5.4449   0.9803   33.369   11.111   20.761   14.924   49.049   16.642   4.3177   1.4569   6.5721   1.3121 -2.254456 1.960670 
1 1 1    3   18   20 f   4.1170   1.0869   17.819   12.752   25.262   15.403   1.6000   22.737   4.6270   1.4759   3.6070   1.5961 1.020072 2.173881 
1 1 1    3   18   21 o   3.8628   1.0327   15.741   10.997   20.361   16.058   11.660   15.091   4.1674   1.5041   3.5582   1.4155 0.6092265 2.065381 
1 1 1    3   18   22 o   4.3972   1.1982   11.498   19.565   48.651   25.420 -42.5000   30.646   5.8269   1.8995   2.9676   1.4611 2.859265 2.396493 
1 1 1    3   18   23 f   5.2839   1.4433   37.193   18.934   19.292   57.834   39.342   20.039   5.0550   2.3531   5.5129   1.6719 -0.4578686 2.886601 
1 1 1    3   19    0 o   5.5124   0.9175   33.100   9.2724   0.0000   0.0000   33.100   9.2724   5.5124   0.9175   5.5124   0.9175 -0.000000 0.000000 
1 1 1    3   19    1 o   12.472   0.7628  160.146   15.437  161.326   33.684  159.832   17.369   12.385   1.3599   12.559   0.6915 -0.1737604 1.525595 
1 1 1    3   19    2 o   22.272   0.7787  504.500   34.686   0.0000   0.0000  504.500   34.686  ?   ?    22.272   0.7787      ?      ? 
1 1 1    3   19    3 o   38.015   0.6892  1463.47   52.399   0.0000   0.0000  1463.47   52.399  ?   ?    38.015   0.6892      ?      ? 
1 1 1    3   19    4 o   40.271   1.3860  1788.90   60.242  1729.90  205.296  1794.46   63.016   38.460   2.6689   42.081   0.7487 -3.621197 2.771984 
1 1 1    3   19    5 o   27.967   0.4904  801.786   26.127  751.542   43.488  830.166   32.684   27.224   0.7987   28.710   0.5692 -1.486677 0.9807777 
1 1 1    3   19    6 o   50.767   0.5202  2608.39   52.803  2548.34   74.777  2668.12   74.573   50.176   0.7451   51.357   0.7260 -1.181435 1.040362 
1 1 1    3   19    7 o   33.278   0.5529  1113.51   33.894  1150.70   61.716  1097.45   40.558   33.580   0.9190   32.977   0.6150 0.6028252 1.105732 
1 1 1    3   19    8 f   22.317   0.4846  508.591   20.573  485.795   34.527  521.139   25.617   21.887   0.7888   22.747   0.5631 -0.8597126 0.9691152 
1 1 1    3   19    9 o   22.652   0.7433  518.378   33.673   0.0000   0.0000  518.378   33.673  ?   ?    22.652   0.7433      ?      ? 
1 1 1    3   19   10 o   16.430   0.4602  275.932   14.025  269.486   24.866  278.939   16.985   16.239   0.7656   16.621   0.5109 -0.3815079 0.9204600 
1 1 1    3   19   11 o   19.193   0.4654  371.470   17.025  374.289   28.859  369.966   21.086   19.219   0.7508   19.166   0.5501 0.5298233E-01 0.9307330 
1 1 1    3   19   12 o   7.3511   0.4997   55.830   7.2011   49.370   10.921   60.798   9.5781   6.9546   0.7852   7.7476   0.6181 -0.7930088 0.9993103 
1 1 1    3   19   13 o   7.5488   0.5907   57.451   8.9175   0.0000   0.0000   57.451   8.9175  ?   ?    7.5488   0.5907      ?      ? 
1 1 1    3   19   14 o   4.5043   1.1704   19.675   12.798   21.264   14.687   14.666   26.084   4.4593   1.4432   4.5493   1.8431 -0.8995962E-01 2.340894 
1 1 1    3   19   15 o   14.837   0.4765  222.041   14.088  222.088   19.134  221.986   20.820   14.844   0.6445   14.830   0.7020 0.1424503E-01 0.9529663 
1 1 1    3   19   16 o   9.9683   0.6396  102.008   12.618   96.803   16.527  109.283   19.539   9.6852   0.8532   10.251   0.9530 -0.5661621 1.279121 
1 1 1    3   19   17 o   7.6869   0.7566   64.391   11.005   50.033   16.016   77.233   15.147   6.7450   1.2327   8.6289   0.8777 -1.883925 1.513255 
1 1 1    3   19   18 o   5.5635   1.3409   40.578   18.143   47.256   20.248   13.386   40.858   6.2641   1.6080   4.8629   2.1463 1.401202 2.681835 
1 1 1    3   19   19 o   3.3162   0.9523   7.9998   9.7630   9.6086   12.365   5.3370   15.909   3.3258   1.2938   3.3065   1.3977 0.1928353E-01 1.904599 
1 1 1    3   19   20 f   3.5720   1.0724   5.4741   11.626   1.1368   13.363   18.974   23.576   2.8550   1.2447   4.2889   1.7468 -1.433866 2.144873 
1 1 1    3   19   21 o   3.8856   1.0705   13.167   12.835   27.035   18.464   0.1989   17.855   4.6264   1.6185   3.1448   1.4017 1.481595 2.141068 
1 1 1    3   19   22 o   4.4769   1.2000   24.298   14.818   16.497   26.002   28.049   18.033   4.2310   1.7876   4.7229   1.6015 -0.4919324 2.400078 
1 1 1    3   20    0 o   35.738   2.2349  1362.86  158.310   0.0000   0.0000  1362.86  158.310   35.738   2.2349   35.738   2.2349 -0.000000 0.000000 
1 1 1    3   20    1 o   13.792   0.8164  206.653   17.587  178.355   38.710  214.013   19.742   13.031   1.4853   14.553   0.6783 -1.521716 1.632825 
1 1 1    3   20    2 o   54.945   2.7488  4090.61  301.991  3996.74  425.806  4185.62  428.366   54.144   3.9322   55.746   3.8421 -1.602013 5.497622 
1 1 1    3   20    3 o   31.926   0.5981  1028.10   38.188   0.0000   0.0000  1028.10   38.188  ?   ?    31.926   0.5981      ?      ? 
1 1 1    3   20    4 o   29.737   1.0582  952.721   34.798  903.092  116.465  957.585   36.464   28.658   2.0320   30.815   0.5917 -2.156994 2.116357 
1 1 1    3   20    5 o   27.962   0.6238  795.448   34.883  787.300   49.177  803.700   49.489   27.817   0.8839   28.107   0.8804 -0.2901783 1.247545 
1 1 1    3   20    6 o   49.205   0.5241  2428.21   48.260  2498.14   85.324  2395.32   58.519   49.634   0.8595   48.776   0.5999 0.8588638 1.048163 
1 1 1    3   20    7 o   19.199   0.4898  375.103   18.633  348.694   27.695  396.941   25.185   18.561   0.7460   19.837   0.6348 -1.275270 0.9795736 
1 1 1    3   20    8 o   24.276   0.5294  601.688   25.699  587.948   36.286  615.515   36.401   23.993   0.7562   24.559   0.7411 -0.5662003 1.058797 
1 1 1    3   20    9 o   23.970   0.4848  577.310   21.190  589.800   39.187  572.148   25.190   24.099   0.8130   23.841   0.5283 0.2573318 0.9696079 
1 1 1    3   20   10 o   17.972   0.3616  325.320   12.598  326.503   20.516  324.604   15.962   17.981   0.5705   17.963   0.4443 0.1769066E-01 0.7231030 
1 1 1    3   20   11 f   12.701   0.5982  165.304   14.965  159.000   23.010  169.925   19.701   12.467   0.9228   12.935   0.7615 -0.4676895 1.196490 
1 1 1    3   20   12 o   9.1311   0.5975   84.328   10.484   81.960   13.046   88.648   17.618   8.9783   0.7265   9.2838   0.9488 -0.3054218 1.195038 
1 1 1    3   20   13 o   13.869   0.8826  184.386   16.026  179.285   17.026  224.026   47.467   13.313   0.6395   14.425   1.6453 -1.111964 1.765204 
1 1 1    3   20   14 f   15.962   0.4290  257.597   13.611  252.385   20.291  261.861   18.353   15.806   0.6419   16.117   0.5693 -0.3114214 0.8580018 
1 1 1    3   20   15 o   4.5179   0.7361   25.369   7.1552   5.3848   12.363   35.435   8.7740   3.1410   1.2702   5.8948   0.7442 -2.753871 1.472122 
1 1 1    3   20   16 o   3.4744   1.0499   4.8490   12.932   3.4000   18.960   6.1096   17.685   3.4545   1.4943   3.4943   1.4752 -0.3970480E-01 2.099816 
1 1 1    3   20   17 o   2.9448   0.9317  -4.9884   11.885 -21.4000   19.262   5.1000   15.102   2.6407   1.2665   3.2490   1.3670 -0.6083035 1.863492 
1 1 1    3   20   18 o   3.9484   1.1511   3.4075   16.632   28.600   23.448 -22.1000   23.594   4.9179   1.8110   2.9790   1.4214 1.938869 2.302158 
1 1 1    3   20   19 o   6.4053   0.9432   43.915   13.419   10.672   17.261   94.700   21.334   3.6206   1.4869   9.1901   1.1607 -5.569470 1.886319 
1 1 1    3   20   20 o   4.3344   1.3684   14.317   22.109   18.947   24.651  -4.7246   49.994   4.2750   1.7685   4.3937   2.0886 -0.1186819 2.736782 
1 1 1    3   20   21 o   5.7849   1.5001   54.039   24.387   62.500   27.431   22.147   53.258   6.6277   1.9434   4.9420   2.2858 1.685678 3.000292 
1 1 1    3   21    1 f   61.285   0.8869  3811.94  108.704   0.0000   0.0000  3811.94  108.704  ?   ?    61.285   0.8869      ?      ? 
1 1 1    3   21    2 o   39.272   1.2421  1697.62   44.585  1560.11  180.878  1706.52   46.005   37.362   2.4206   41.181   0.5586 -3.818989 2.484200 
1 1 1    3   21    3 o   49.608   1.5749  2662.26   62.263  2810.66  295.944  2655.39   63.688   47.918   3.0881   51.299   0.6208 -3.381142 3.149830 
1 1 1    3   21    4 o   18.297   0.5613  338.547   20.542   0.0000   0.0000  338.547   20.542  ?   ?    18.297   0.5613      ?      ? 
1 1 1    3   21    5 o   29.542   0.8396  893.800   49.606   0.0000   0.0000  893.800   49.606  ?   ?    29.542   0.8396      ?      ? 
1 1 1    3   21    6 o   24.591   0.9326  654.213   31.446  594.810   82.072  664.434   34.044   23.542   1.7431   25.641   0.6639 -2.098797 1.865225 
1 1 1    3   21    7 o   24.831   0.3846  621.121   19.097  606.257   26.795  636.466   27.226   24.529   0.5462   25.134   0.5416 -0.6052723 0.7692086 
1 1 1    3   21    8 o   6.7464   0.5080   47.237   6.6751   58.472   9.3473   35.544   9.5355   7.5972   0.6152   5.8956   0.8087 1.701603 1.016089 
1 1 1    3   21    9 o   35.814   0.3807  1298.86   26.918  1248.32   41.080  1336.90   35.634   35.177   0.5839   36.451   0.4888 -1.274284 0.7614793 
1 1 1    3   21   10 o   20.779   0.3916  436.566   16.244  415.756   23.318  456.188   22.642   20.290   0.5746   21.268   0.5323 -0.9784908 0.7832755 
1 1 1    3   21   11 f   29.793   0.4533  908.862   22.895  884.058   46.786  916.672   26.254   29.408   0.7955   30.177   0.4350 -0.7681293 0.9066297 
1 1 1    3   21   12 o   16.641   0.4123  278.740   13.705  278.523   19.871  278.936   18.928   16.632   0.5973   16.650   0.5684 -0.1765823E-01 0.8245704 
1 1 1    3   21   13 o   13.521   0.3927  183.399   10.256  191.853   17.020  178.579   12.851   13.743   0.6193   13.299   0.4831 0.4432993 0.7854292 
1 1 1    3   21   14 o   9.1047   0.5557   84.043   10.058   86.370   15.162   82.214   13.441   9.2097   0.8232   8.9997   0.7468 0.2100172 1.111415 
1 1 1    3   21   15 o   9.3655   1.1696   95.302   21.908   95.302   21.908   0.0000   0.0000   9.3655   1.1696  ?   ?       ?      ? 
1 1 1    3   21   16 o   5.8405   1.1236   42.070   12.601   45.100   23.901   40.904   14.830   5.7836   1.8378   5.8975   1.2930 -0.1139193 2.247099 
1 1 1    3   21   17 o   10.098   0.6787  106.163   13.178  114.855   22.204  101.437   16.373   10.341   1.0736   9.8553   0.8307 0.4853954 1.357458 
1 1 1    3   21   18 o   3.7282   1.0901   11.297   12.619   16.160   21.762   8.8336   15.489   4.0547   1.6679   3.4017   1.4041 0.6530769 2.180203 
1 1 1    3   21   19 o   4.8142   2.2336   18.406   51.431   18.406   51.431   0.0000   0.0000   4.8142   2.2336  ?   ?       ?      ? 
1 1 1    3   21   20 o   3.3656   1.0289   2.4298   13.741   14.330   17.000 -20.0000   23.338   3.7982   1.5050   2.9331   1.4033 0.8650603 2.057770 
1 1 1    3   22    1 o   18.071   0.6863  330.275   24.804   0.0000   0.0000  330.275   24.804  ?   ?    18.071   0.6863      ?      ? 
1 1 1    3   22    2 o   41.155   0.6784  1713.40   55.843   0.0000   0.0000  1713.40   55.843  ?   ?    41.155   0.6784      ?      ? 
1 1 1    3   22    3 o   24.175   0.5406  589.169   26.140   0.0000   0.0000  589.169   26.140  ?   ?    24.175   0.5406      ?      ? 
1 1 1    3   22    4 o   10.408   0.5841  109.500   12.159   0.0000   0.0000  109.500   12.159  ?   ?    10.408   0.5841      ?      ? 
1 1 1    3   22    5 o   44.925   0.4956  2035.74   44.532   0.0000   0.0000  2035.74   44.532  ?   ?    44.925   0.4956      ?      ? 
1 1 1    3   22    6 o   9.7697   0.6270  110.269   10.404   70.100   18.513  128.814   12.578   8.2360   1.1239   11.303   0.5564 -3.067397 1.254068 
1 1 1    3   22    7 o   31.307   0.5079  986.363   31.803   0.0000   0.0000  986.363   31.803  ?   ?    31.307   0.5079      ?      ? 
1 1 1    3   22    8 o   10.784   0.6702  126.060   13.514  142.384   17.139   99.227   21.974   11.823   0.7248   9.7442   1.1275 2.078722 1.340418 
1 1 1    3   22    9 o   27.650   0.5514  787.056   30.157  684.400   43.857  879.125   41.535   25.876   0.8475   29.425   0.7058 -3.548933 1.102870 
1 1 1    3   22   10 o   7.9526   0.9961   61.879   10.461   73.921   29.688   60.172   11.177   8.1868   1.8560   7.7185   0.7241 0.4683123 1.992218 
1 1 1    3   22   11 f   17.993   0.8646  353.298   18.162  325.310   56.819  356.483   19.168   17.195   1.6522   18.791   0.5100 -1.596098 1.729121 
1 1 1    3   22   12 o   6.2505   1.1292   41.615   13.597   0.0000   0.0000   41.615   13.597  ?   ?    6.2505   1.1292      ?      ? 
1 1 1    3   22   13 o   14.573   0.6770  218.680   19.732   0.0000   0.0000  218.680   19.732  ?   ?    14.573   0.6770      ?      ? 
1 1 1    3   22   14 o   7.1364   0.7436   47.557   9.5781   88.018   17.197   29.361   11.532   9.1427   0.9405   5.1302   1.1522 4.012473 1.487273 
1 1 1    3   22   15 o   3.8306   1.0654   14.425   12.795   0.6000   20.534   23.200   16.360   3.3212   1.4900   4.3400   1.5232 -1.018832 2.130785 
1 1 1    3   22   16 o   5.9519   1.0855   38.823   12.329   55.048   22.179   31.567   14.832   6.7101   1.6614   5.1938   1.3973 1.516358 2.170913 
1 1 1    3   22   17 o   4.1354   1.9354  -1.4764   39.975   0.0000   0.0000  -1.4764   39.975  ?   ?    4.1354   1.9354      ?      ? 
1 1 1    3   22   18 o   3.7469   1.1024   12.428   13.417   6.5671   23.581   15.233   16.316   3.6963   1.6310   3.7975   1.4837 -0.1012607 2.204865 
1 1 1    3   22   19 o   5.3422   1.2715   33.749   13.389   0.0000   0.0000   33.749   13.389  ?   ?    5.3422   1.2715      ?      ? 
1 1 1    3   23    1 o   44.868   1.3710  2161.05   61.720  2215.16  231.110  2156.90   64.046   43.558   2.6529   46.179   0.6935 -2.621044 2.742044 
1 1 1    3   23    2 o   52.524   0.4658  2773.78   48.931   0.0000   0.0000  2773.78   48.931  ?   ?    52.524   0.4658      ?      ? 
1 1 1    3   23    3 o   21.327   0.5166  458.367   22.035   0.0000   0.0000  458.367   22.035  ?   ?    21.327   0.5166      ?      ? 
1 1 1    3   23    4 o   30.942   1.0630  1047.82   32.597  1005.46  122.044  1051.08   33.825   29.617   2.0604   32.268   0.5241 -2.651119 2.126004 
1 1 1    3   23    5 o   16.950   0.6616  292.098   22.427   0.0000   0.0000  292.098   22.427  ?   ?    16.950   0.6616      ?      ? 
1 1 1    3   23    6 o   21.318   0.7968  431.830   20.767  525.024   66.617  421.798   21.856   22.185   1.5014   20.451   0.5343 1.733372 1.593653 
1 1 1    3   23    7 o   17.931   0.5724  326.458   20.279  319.400   31.004  331.735   26.808   17.743   0.8737   18.119   0.7398 -0.3761902 1.144820 
1 1 1    3   23    8 o   37.555   0.4583  1460.11   32.343  1316.87   54.749  1536.89   40.084   36.034   0.7597   39.077   0.5129 -3.043201 0.9166177 
1 1 1    3   23    9 o   11.151   0.5706  127.119   12.162  130.200   20.546  125.458   15.089   11.210   0.9164   11.091   0.6802 0.1190262 1.141259 
1 1 1    3   23   10 o   11.133   0.4958  120.492   10.367  140.561   18.689  111.572   12.460   11.754   0.7950   10.512   0.5927 1.241805 0.9916178 
1 1 1    3   23   11 o   4.0137   1.1044   14.135   13.369  -9.3508   26.442   22.200   15.495   3.5673   1.6356   4.4601   1.4845 -0.8927774 2.208840 
1 1 1    3   23   12 o   10.111   1.1330  122.842   15.062  109.355   38.665  125.255   16.354   9.2022   2.1411   11.021   0.7420 -1.818390 2.266047 
1 1 1    3   23   13 o   3.8060   1.0541   15.246   10.414  -9.1540   30.628   18.436   11.074   3.6324   1.6981   3.9796   1.2494 -0.3472295 2.108149 
1 1 1    3   23   14 f   4.6332   1.1530   24.190   13.075   27.000   20.606   22.296   16.916   4.8182   1.7077   4.4482   1.5495 0.3700833 2.305900 
1 1 1    3   23   15 o   3.5861   1.0646   7.8710   13.029   12.872   18.496   2.9456   18.356   3.8311   1.5521   3.3410   1.4576 0.4900997 2.129181 
1 1 1    3   23   16 o   3.7079   1.6540   3.5000   24.920   3.5000   24.920   0.0000   0.0000   3.7079   1.6540  ?   ?       ?      ? 
1 1 1    3   23   17 o   4.7808   1.2662   27.768   12.300   0.0000   0.0000   27.768   12.300  ?   ?    4.7808   1.2662      ?      ? 
1 1 1    3   23   18 o   6.3741   1.1618   46.912   15.364   81.257   25.416   27.138   19.286   8.0589   1.6329   4.6893   1.6531 3.369655 2.323576 
1 1 1    3   24    1 o   29.249   0.5053  859.668   29.559   0.0000   0.0000  859.668   29.559  ?   ?    29.249   0.5053      ?      ? 
1 1 1    3   24    2 o   64.391   0.6189  4176.28   79.703   0.0000   0.0000  4176.28   79.703  ?   ?    64.391   0.6189      ?      ? 
1 1 1    3   24    3 o   44.238   0.5078  1966.99   44.924   0.0000   0.0000  1966.99   44.924  ?   ?    44.238   0.5078      ?      ? 
1 1 1    3   24    4 o   46.091   0.4766  2136.21   43.929   0.0000   0.0000  2136.21   43.929  ?   ?    46.091   0.4766      ?      ? 
1 1 1    3   24    5 o   42.827   1.3858  2160.61   61.264  1919.77  211.009  2182.78   64.022   39.305   2.6843   46.349   0.6906 -7.044678 2.771693 
1 1 1    3   24    6 o   11.155   0.8372  137.209   15.001  122.545   31.874  141.382   17.001   10.553   1.5101   11.756   0.7231 -1.202725 1.674325 
1 1 1    3   24    7 o   25.291   0.4916  675.335   22.510  583.000   40.208  717.485   27.166   23.898   0.8413   26.684   0.5090 -2.786671 0.9832675 
1 1 1    3   24    8 f   4.9095   1.2644   26.288   12.491   0.0000   0.0000   26.288   12.491  ?   ?    4.9095   1.2644      ?      ? 
1 1 1    3   24    9 f   17.857   0.8976  361.410   24.621  346.079   55.653  365.140   27.453   16.978   1.6390   18.737   0.7326 -1.759176 1.795285 
1 1 1    3   24   10 o   6.4265   1.1290   47.384   13.495   45.061   16.023   53.054   25.033   6.3115   1.3122   6.5415   1.8375 -0.2300744 2.257935 
1 1 1    3   24   11 o   6.8042   0.6220   47.939   8.4641   0.0000   0.0000   47.939   8.4641  ?   ?    6.8042   0.6220      ?      ? 
1 1 1    3   24   12 o   10.913   0.6151  136.698   11.641   99.369   20.845  153.615   14.032   9.5731   1.0887   12.252   0.5727 -2.678989 1.230136 
1 1 1    3   24   13 o   10.692   0.6560  121.628   13.510  120.580   22.182  122.246   17.033   10.568   1.0495   10.817   0.7873 -0.2486038 1.312001 
1 1 1    3   24   14 o   4.7705   1.1359   25.758   13.140   45.100   21.293   13.864   16.698   5.7963   1.7158   3.7446   1.4891 2.051705 2.271864 
1 1 1    3   24   15 o   7.2452   1.0157   64.328   14.371   77.748   20.320   50.900   20.326   8.2233   1.2355   6.2672   1.6124 1.956066 2.031318 
1 1 1    3   24   16 o   5.5812   1.2837   34.310   18.092   8.5503   22.610   80.159   30.165   3.7293   1.6225   7.4331   1.9897 -3.703825 2.567369 
1 1 1    3   24   17 o   5.9006   1.9374   47.997   26.426   0.0000   0.0000   47.997   26.426  ?   ?    5.9006   1.9374      ?      ? 
1 1 1    3   25    1 o   62.979   0.6349  4011.55   79.971   0.0000   0.0000  4011.55   79.971  ?   ?    62.979   0.6349      ?      ? 
1 1 1    3   25    2 o   19.317   0.5187  375.840   20.040   0.0000   0.0000  375.840   20.040  ?   ?    19.317   0.5187      ?      ? 
1 1 1    3   25    3 o   28.957   0.9638  865.708   27.961  897.777  106.682  863.343   28.974   28.630   1.8631   29.285   0.4947 -0.6543884 1.927669 
1 1 1    3   25    4 f   5.2097   0.9344   29.615   8.6493   29.037   18.210   29.783   9.8288   5.1261   1.6009   5.2933   0.9639 -0.1672325 1.868712 
1 1 1    3   25    5 o   29.912   1.2081  1108.01   33.828  967.662  125.757  1118.95   35.123   26.673   2.3574   33.151   0.5297 -6.477602 2.416162 
1 1 1    3   25    6 o   13.353   0.7995  190.683   13.146  195.383   39.508  190.098   13.941   13.034   1.5156   13.672   0.5098 -0.6379871 1.599027 
1 1 1    3   25    7 o   12.582   0.7574  163.528   19.060   0.0000   0.0000  163.528   19.060  ?   ?    12.582   0.7574      ?      ? 
1 1 1    3   25    8 o   7.7695   1.1203   66.400   17.409   0.0000   0.0000   66.400   17.409  ?   ?    7.7695   1.1203      ?      ? 
1 1 1    3   25    9 o   3.0244   1.4146 -10.1383   21.302 -10.1383   21.302   0.0000   0.0000   3.0244   1.4146  ?   ?       ?      ? 
1 1 1    3   25   10 o   12.190   0.5416  156.355   12.614  146.482   20.792  162.106   15.868   11.809   0.8803   12.571   0.6311 -0.7610550 1.083178 
1 1 1    3   25   11 o   5.9061   0.8265   41.510   8.9080   31.798   15.329   46.462   10.946   5.1618   1.4337   6.6504   0.8230 -1.488603 1.653080 
1 1 1    3   25   12 o   6.9192   0.8581   51.529   8.6377   61.600   21.374   49.564   9.4432   6.9563   1.5731   6.8821   0.6861 0.7416439E-01 1.716241 
1 1 1    3   25   13 o   4.8136   1.1562   26.971   14.079   12.811   18.714   45.433   21.369   3.7837   1.5504   5.8435   1.7158 -2.059826 2.312500 
1 1 1    3   25   14 o   6.6188   1.0450   60.540   11.920   44.300   25.436   65.110   13.493   5.4794   1.9006   7.7583   0.8696 -2.278861 2.090075 
1 1 1    3   25   15 o   3.9298   1.6745   11.000   23.142   0.0000   0.0000   11.000   23.142  ?   ?    3.9298   1.6745      ?      ? 
1 1 1    3   26    0 o   8.7167   1.7245   89.669   26.723   0.0000   0.0000   89.669   26.723   8.7167   1.7245   8.7167   1.7245 -0.000000 0.000000 
1 1 1    3   26    1 o   36.333   0.5143  1341.45   37.371   0.0000   0.0000  1341.45   37.371  ?   ?    36.333   0.5143      ?      ? 
1 1 1    3   26    2 o   27.237   0.5096  754.591   27.761   0.0000   0.0000  754.591   27.761  ?   ?    27.237   0.5096      ?      ? 
1 1 1    3   26    3 o   8.2663   1.8029   86.618   28.968   0.0000   0.0000   86.618   28.968  ?   ?    8.2663   1.8029      ?      ? 
1 1 1    3   26    4 o   4.0931   1.1848   19.355   10.254   0.0000   0.0000   19.355   10.254  ?   ?    4.0931   1.1848      ?      ? 
1 1 1    3   26    5 o   22.013   1.0204  589.852   30.574  557.702   77.444  595.787   33.276   20.191   1.9177   23.835   0.6981 -3.643227 2.040832 
1 1 1    3   26    6 o   13.732   0.5216  193.055   14.325   0.0000   0.0000  193.055   14.325  ?   ?    13.732   0.5216      ?      ? 
1 1 1    3   26    8 o   18.575   0.4414  359.688   13.819  344.138   28.267  364.572   15.842   18.171   0.7778   18.979   0.4174 -0.8078728 0.8827144 
1 1 1    3   26    9 o   15.286   0.5213  251.968   15.355  213.740   23.960  278.609   20.002   14.159   0.8461   16.413   0.6093 -2.253237 1.042674 
1 1 1    3   26   10 o   8.4064   1.1342   87.012   13.654   89.177   33.737   86.588   14.932   7.7906   2.1122   9.0221   0.8275 -1.231466 2.268491 
1 1 1    3   26   11 o   9.1791   1.1111   95.389   9.8146  114.867   37.667   93.971   10.166   8.7945   2.1577   9.5636   0.5315 -0.7691422 2.222222 
1 1 1    3   26   12 f   6.5673   0.7914   41.923   8.3849   64.823   19.199   36.526   9.3207   7.2884   1.3673   5.8463   0.7971 1.442068 1.582745 
1 1 1    3   26   13 o   8.5427   0.7640   80.450   12.404   80.442   20.921   80.454   15.403   8.4129   1.2434   8.6726   0.8881 -0.2597303 1.527978 
1 1 1    3   27    0 o   18.516   1.6099  377.871   58.580   0.0000   0.0000  377.871   58.580   18.516   1.6099   18.516   1.6099 -0.000000 0.000000 
1 1 1    3   27    1 o   21.728   0.7789  490.400   33.847   0.0000   0.0000  490.400   33.847  ?   ?    21.728   0.7789      ?      ? 
1 1 1    3   27    2 o   23.220   0.4981  547.951   23.132   0.0000   0.0000  547.951   23.132  ?   ?    23.220   0.4981      ?      ? 
1 1 1    3   27    3 o   31.349   1.1712  1172.98   39.601  1123.28  130.270  1178.04   41.568   28.813   2.2606   33.885   0.6134 -5.072096 2.342350 
1 1 1    3   27    4 o   12.760   0.7711  170.163   19.677   0.0000   0.0000  170.163   19.677  ?   ?    12.760   0.7711      ?      ? 
1 1 1    3   27    5 o   27.568   0.6179  786.053   34.069   0.0000   0.0000  786.053   34.069  ?   ?    27.568   0.6179      ?      ? 
1 1 1    3   27    6 f   3.1317   1.2178   8.9200   10.954   0.0000   0.0000   8.9200   10.954  ?   ?    3.1317   1.2178      ?      ? 
1 1 1    3   27    7 o   8.0030   1.0634   91.292   12.044   57.188   28.665   98.604   13.272   6.2812   2.0145   9.7248   0.6824 -3.443610 2.126901 
1 1 1    3   27    8 o   9.5760   0.4784   93.692   9.1618   0.0000   0.0000   93.692   9.1618  ?   ?    9.5760   0.4784      ?      ? 
1 1 1    3   27    9 f   11.520   1.0319  157.511   14.892  164.870   40.769  156.378   15.997   10.812   1.9575   12.229   0.6541 -1.417444 2.063883 
1 1 1    3   27   10 o   3.9816   1.2080   5.9211   13.389   37.600   32.112  -0.7453   14.731   5.1098   2.0538   2.8534   1.2724 2.256362 2.415984 
1 1 1    3   27   11 o   5.6357   1.2898   44.197   16.821   31.694   31.929   49.000   19.790   5.0218   2.0375   6.2496   1.5819 -1.227860 2.579510 
1 1 1    3   28    1 o   8.3818   0.9423   76.972   13.414   93.803   27.082   71.500   15.441   8.6363   1.6276   8.1273   0.9500 0.5089293 1.884570 
1 1 1    3   28    2 o   14.021   0.5477  202.036   15.359   0.0000   0.0000  202.036   15.359  ?   ?    14.021   0.5477      ?      ? 
1 1 1    3   28    4 o   20.449   1.0314  496.083   28.465  507.602   74.411  494.108   30.808   19.210   1.9368   21.688   0.7103 -2.477413 2.062892 
1 1 1    3   28    5 o   5.9509   1.0704   39.122   10.427   58.073   24.982   35.124   11.474   6.3746   1.8505   5.5272   1.0766 0.8473783 2.140872 
1 1 1    3   28    6 o   11.990   0.5521  148.450   13.238   0.0000   0.0000  148.450   13.238  ?   ?    11.990   0.5521      ?      ? 
1 1 1    3   28    7 o   6.6525   1.2870   66.192   22.351  102.760   28.980   12.501   35.115   8.9549   1.6798   4.3500   1.9503 4.604838 2.573996 
1 1 1    3   28    8 o   10.999   0.9920  138.605   13.709  143.609   37.855  137.850   14.707   10.458   1.8790   11.541   0.6372 -1.082919 1.984074 
1 1 1    3   28    9 o   6.0001   1.0557   51.120   9.8682   26.576   30.818   53.924   10.417   4.8146   1.9831   7.1855   0.7248 -2.370876 2.111454 
1 1 1    3   29    0 o   7.9450   2.1858   85.831   30.034   0.0000   0.0000   85.831   30.034   7.9450   2.1858   7.9450   2.1858 -0.000000 0.000000 
1 1 1    3   29    1 o   19.756   0.7238  408.297   28.598   0.0000   0.0000  408.297   28.598  ?   ?    19.756   0.7238      ?      ? 
1 1 1    3   29    2 o   15.105   0.8089  230.432   19.985  299.226   45.219  213.733   22.279   15.963   1.4164   14.246   0.7819 1.716809 1.617862 
1 1 1    3   29    3 o   19.001   0.5124  369.146   19.470   0.0000   0.0000  369.146   19.470  ?   ?    19.001   0.5124      ?      ? 
1 1 1    3   29    4 o   22.286   0.4997  507.185   22.273   0.0000   0.0000  507.185   22.273  ?   ?    22.286   0.4997      ?      ? 
1 1 1    3   29    5 o   7.1176   1.0655   59.413   12.427   64.471   27.169   58.075   13.974   6.8901   1.9069   7.3451   0.9513 -0.4550142 2.130979 
1 1 1    4    0    1 o   24.990   0.7715  628.375   38.389  634.271   54.082  622.388   54.500   25.110   1.0815   24.870   1.1006 -0.000000 0.000000 
1 1 1    4    0    2 o   34.516   0.9556  1197.64   65.732  1215.70   92.837  1179.48   93.081   34.780   1.3391   34.252   1.3637 -0.000000 0.000000 
1 1 1    4    0    3 o   19.363   0.7688  384.962   28.702  409.431   37.228  349.100   45.069   20.168   0.9274   18.559   1.2265 -0.000000 0.000000 
1 1 1    4    0    5 o   54.613   1.5403  3000.66  167.632  2989.87  236.751  3011.51  237.385   54.514   2.1794   54.712   2.1772 -0.000000 0.000000 
1 1 1    4    0    6 o   68.442   1.9380  4720.84  264.313  4698.47  373.637  4743.25  373.954   68.278   2.7462   68.607   2.7352 -0.000000 0.000000 
1 1 1    4    0    7 o   37.602   1.1076  1422.67   82.969  1420.96  117.327  1424.37  117.343   37.579   1.5673   37.625   1.5656 -0.000000 0.000000 
1 1 1    4    0    8 o   17.978   0.9929  331.742   29.745  325.310   60.703  333.774   34.123   17.765   1.7473   18.191   0.9437 -0.000000 0.000000 
1 1 1    4    0    9 o   81.578   2.5795  6841.72  408.694  7143.08  530.770  6402.80  640.545   83.988   3.1700   79.167   4.0701 -0.000000 0.000000 
1 1 1    4    0   10 o   5.8679   0.8782   38.578   9.0275   33.900   12.321   44.000   13.264   5.4001   1.3168   6.3357   1.1623 -0.000000 0.000000 
1 1 1    4    0   11 o   95.934   2.5570  9339.19  488.893  9582.17  691.132  9095.84  691.667   97.207   3.5658   94.661   3.6659 -0.000000 0.000000 
1 1 1    4    0   12 f   5.5808   0.8660   36.602   8.2219   27.981   12.123   43.944   11.188   4.7270   1.4645   6.4346   0.9248 -0.000000 0.000000 
1 1 1    4    0   13 o   9.4844   0.6033   92.136   11.216   88.580   15.388   96.167   16.382   9.2874   0.8445   9.6813   0.8617 -0.000000 0.000000 
1 1 1    4    0   14 o   7.6656   1.0818   63.470   12.214   61.701   13.867   69.590   25.794   7.6736   0.9415   7.6576   1.9479 -0.000000 0.000000 
1 1 1    4    0   15 o   28.236   0.7879  806.570   44.288  754.944   61.568  861.928   63.754   27.291   1.1324   29.182   1.0959 -0.000000 0.000000 
1 1 1    4    0   16 o   4.3372   1.3643   18.289   12.014   49.707   25.082   8.9335   13.687   6.0008   2.2423   2.6736   1.5549 -0.000000 0.000000 
1 1 1    4    0   17 o   2.6612   1.1585   6.5593   11.174   1.4764   21.951   8.3370   12.982   2.7342   1.7571   2.5881   1.5104 -0.000000 0.000000 
1 1 1    4    0   18 o   8.7269   1.3706  105.826   17.368   60.633   32.068  124.587   20.661   6.4690   2.5686   10.985   0.9572 -0.000000 0.000000 
1 1 1    4    0   19 o   8.2375   1.4920   75.900   22.189   0.0000   0.0000   75.900   22.189   8.2375   1.4920   8.2375   1.4920 -0.000000 0.000000 
1 1 1    4    0   20 o   5.1732   2.1470   39.000   22.116   0.0000   0.0000   39.000   22.116   5.1732   2.1470   5.1732   2.1470 -0.000000 0.000000 
1 1 1    4    0   21 o   3.0901   1.4054   2.1717   17.179   10.040   34.121  -0.5000   19.883   3.6455   2.2791   2.5347   1.6450 -0.000000 0.000000 
1 1 1    4    0   22 o   2.9331   1.8658   3.9000   23.988   0.0000   0.0000   3.9000   23.988   2.9331   1.8658   2.9331   1.8658 -0.000000 0.000000 
1 1 1    4    0   23 o   6.0744   1.8386   40.897   22.166   95.083   44.392   22.900   25.584   8.2128   2.9529   3.9360   2.1912 -0.000000 0.000000 
1 1 1    4    0   24 f   3.5639   1.3847   17.254   13.403   14.263   16.217   23.700   23.809   3.1565   1.7491   3.9713   2.1471 -0.000000 0.000000 
1 1 1    4    0   25 o   3.1265   1.7834   13.845   17.485   13.845   17.485   0.0000   0.0000   3.1265   1.7834   3.1265   1.7834 -0.000000 0.000000 
1 1 1    4    0   26 o   2.9638   1.1998   7.3646   14.387   23.807   17.293 -29.6000   25.928   3.8394   1.8883   2.0881   1.4807 -0.000000 0.000000 
1 1 1    4    0   27 o   2.8203   1.7771   7.0329   21.189   7.0329   21.189   0.0000   0.0000   2.8203   1.7771   2.8203   1.7771 -0.000000 0.000000 
1 1 1    4    0   28 o   2.8500   1.3365  -1.9353   16.263  -8.9520   18.584   21.000   33.600   2.0508   1.4070   3.6492   2.2726 -0.000000 0.000000 
1 1 1    4    0   29 o   3.3435   1.4273   17.247   15.879   17.384   18.153   16.800   32.761   3.2195   1.8248   3.4674   2.1952 -0.000000 0.000000 
1 1 1    4    1    0 o   57.845   3.9768  3411.37  455.077  3411.37  455.077   0.0000   0.0000   57.845   3.9768   57.845   3.9768 -0.000000 0.000000 
1 1 1    4    1    1 o   84.733   1.7016  7157.67  280.908  6995.06  356.957  7422.19  455.268   83.511   2.1372   85.954   2.6483 -2.442993 3.403112 
1 1 1    4    1    3 f   9.7812   0.4058   95.631   7.9350   91.848   11.076   99.620   11.374   9.5825   0.5779   9.9798   0.5698 -0.3972425 0.8116009 
1 1 1    4    1    4 o   14.673   0.6043  210.103   15.657  204.406   18.150  226.672   30.955   14.295   0.6348   15.051   1.0283 -0.7554493 1.208503 
1 1 1    4    1    5 o   40.266   1.1431  1664.50   78.851  1544.61  157.172  1704.82   91.152   39.256   2.0019   41.275   1.1042 -2.018764 2.286209 
1 1 1    4    1    6 o   65.524   1.3717  4294.03  175.739  4364.20  280.707  4248.80  225.371   65.943   2.1284   65.105   1.7308 0.8379211 2.743341 
1 1 1    4    1    7 o   16.084   0.4851  257.600   15.248  253.307   19.506  264.345   24.450   15.913   0.6129   16.255   0.7521 -0.3416719 0.9701782 
1 1 1    4    1    8 o   33.741   0.7561  1140.88   50.995  1120.49   73.002  1160.31   71.265   33.446   1.0913   34.037   1.0469 -0.5914383 1.512270 
1 1 1    4    1    9 f   31.523   0.8439  998.252   52.881  976.028   78.805  1016.46   71.323   31.199   1.2629   31.848   1.1198 -0.6488991 1.687868 
1 1 1    4    1   10 o   27.191   0.7322  736.637   37.137  729.860   44.925  751.264   65.998   27.002   0.8319   27.380   1.2052 -0.3775826 1.464455 
1 1 1    4    1   11 o   28.391   0.6058  805.745   34.369  774.689   47.448  840.026   49.850   27.817   0.8529   28.966   0.8605 -1.148977 1.211552 
1 1 1    4    1   12 o   10.954   0.4114  120.100   9.0095  115.860   12.649  124.467   12.835   10.758   0.5879   11.150   0.5756 -0.3927002 0.8227432 
1 1 1    4    1   13 o   31.843   0.6630  1019.81   42.200  1036.06   60.854  1004.76   58.571   32.085   0.9483   31.601   0.9267 0.4838772 1.325928 
1 1 1    4    1   14 o   11.348   0.4965  127.327   11.180  147.129   17.140  112.661   14.750   12.103   0.7080   10.592   0.6963 1.511427 0.9930595 
1 1 1    4    1   15 o   6.9039   0.6030   46.796   8.1992   56.286   13.056   40.616   10.536   7.4641   0.8746   6.3437   0.8304 1.120354 1.206033 
1 1 1    4    1   16 o   12.663   0.4801  161.359   11.887  160.656   15.270  162.439   18.937   12.638   0.6041   12.688   0.7462 -0.5038834E-01 0.9601425 
1 1 1    4    1   17 o   11.195   0.4913  127.936   10.564  121.429   17.335  131.780   13.324   10.950   0.7916   11.440   0.5823 -0.4902868 0.9826798 
1 1 1    4    1   18 o   8.3331   0.5080   70.604   8.4175   65.625   12.288   75.006   11.554   8.0487   0.7634   8.6174   0.6704 -0.5687141 1.015937 
1 1 1    4    1   19 o   3.6246   0.9097   12.227   8.2617   12.062   12.061   12.373   11.340   3.6332   1.3045   3.6160   1.2682 0.1712537E-01 1.819309 
1 1 1    4    1   20 o   4.0317   1.0070   15.471   10.130   8.5000   17.542   18.959   12.409   3.7991   1.5212   4.2642   1.3199 -0.4650354 2.013941 
1 1 1    4    1   21 o   6.1602   1.4972   41.050   18.265   41.050   18.265   0.0000   0.0000   6.1602   1.4972  ?   ?       ?      ? 
1 1 1    4    1   22 o   4.8098   1.2485   20.708   15.661   16.900   20.793   25.700   23.809   4.4852   1.6945   5.1344   1.8339 -0.6492233 2.496920 
1 1 1    4    1   23 o   4.3409   1.1428   15.561   14.530 -27.1666   31.703   26.923   16.348   3.6650   1.7178   5.0168   1.5076 -1.351765 2.285580 
1 1 1    4    1   24 o   4.7809   1.0342   24.059   10.819   22.361   15.996   25.491   14.688   4.6670   1.5057   4.8947   1.4183 -0.2277741 2.068483 
1 1 1    4    1   25 o   3.9126   1.1360   7.4574   13.889   11.961   22.543   4.7021   17.634   4.2646   1.7184   3.5605   1.4862 0.7040784 2.271947 
1 1 1    4    1   26 o   3.1282   0.9370   2.2692   10.274   7.9037   14.973  -2.7443   14.124   3.4460   1.3963   2.8104   1.2500 0.6356349 1.874090 
1 1 1    4    1   27 o   4.1128   1.8254   3.2000   29.957   0.0000   0.0000   3.2000   29.957  ?   ?    4.1128   1.8254      ?      ? 
1 1 1    4    1   28 o   4.4918   1.2997   20.764   19.708   1.9000   30.452   34.360   25.853   3.9133   1.7793   5.0702   1.8949 -1.156908 2.599335 
1 1 1    4    1   29 o   8.2303   1.1298   83.035   17.612   74.361   22.521   96.693   28.258   7.7748   1.5027   8.6858   1.6875 -0.9109836 2.259595 
1 1 1    4    2    0 o   30.099   2.3013  923.270  136.671  923.270  136.671   0.0000   0.0000   30.099   2.3013   30.099   2.3013 -0.000000 0.000000 
1 1 1    4    2    1 o   66.283   1.4059  4408.81  184.898  4433.91  246.827  4376.71  279.109   66.510   1.8556   66.057   2.1126 0.4532242 2.811831 
1 1 1    4    2    2 o   69.894   1.6783  4910.34  232.423  4944.83  309.000  4865.40  352.714   70.197   2.2009   69.592   2.5342 0.6054993 3.356516 
1 1 1    4    2    3 o  112.626   3.4698 12899.00  781.115 13158.90  1127.95 12659.50  1082.76  113.694   4.9605  111.558   4.8529 2.135979 6.939540 
1 1 1    4    2    4 o   25.226   0.5651  635.617   28.373  645.935   42.403  627.252   38.180   25.410   0.8344   25.041   0.7623 0.3693905 1.130193 
1 1 1    4    2    5 o   60.012   1.2648  3602.70  148.387  3580.89  190.431  3636.42  236.755   59.793   1.5924   60.230   1.9654 -0.4370461 2.529546 
1 1 1    4    2    6 o   81.201   1.6252  6608.47  262.934  6747.69  390.947  6493.48  355.294   81.968   2.3848   80.434   2.2086 1.534248 3.250393 
1 1 1    4    2    7 f   66.624   1.2625  4453.18  168.199  4522.42  240.076  4386.42  235.722   67.132   1.7881   66.115   1.7827 1.016396 2.524903 
1 1 1    4    2    8 o   52.828   1.0282  2793.69  108.108  2758.51  145.477  2837.08  161.559   52.463   1.3865   53.193   1.5186 -0.7300682 2.056339 
1 1 1    4    2    9 o   22.208   0.5840  492.655   25.334  498.865   40.544  488.678   32.450   22.319   0.9083   22.096   0.7343 0.2235870 1.167966 
1 1 1    4    2   10 o   90.948   2.0683  8448.10  361.894  8652.16  456.803  8104.15  593.056   92.600   2.4665   89.295   3.3208 3.304543 4.136574 
1 1 1    4    2   11 o   10.328   0.3900  106.726   8.0549  108.540   11.434  104.938   11.349   10.415   0.5489   10.241   0.5541 0.1743145 0.7799582 
1 1 1    4    2   12 o   64.189   1.3458  4163.48  168.406  4218.29  270.875  4128.96  215.010   64.442   2.1017   63.935   1.6815 0.5071793 2.691545 
1 1 1    4    2   13 o   18.994   0.4804  362.121   18.251  361.480   25.706  362.773   25.915   18.977   0.6773   19.011   0.6816 -0.3347397E-01 0.9608842 
1 1 1    4    2   14 o   12.159   0.4154  148.245   10.098  146.185   14.111  150.409   14.458   12.072   0.5844   12.245   0.5904 -0.1727943 0.8307130 
1 1 1    4    2   15 o   8.4888   0.4957   71.042   8.3213   62.472   10.829   83.398   13.003   7.8779   0.6873   9.0997   0.7145 -1.221839 0.9914046 
1 1 1    4    2   16 o   10.042   0.4542  101.502   9.1092  109.354   13.048   94.037   12.723   10.423   0.6260   9.6617   0.6584 0.7608423 0.9084759 
1 1 1    4    2   17 o   7.1626   0.6061   51.299   8.5818   47.079   11.155   57.416   13.432   6.8123   0.8188   7.5128   0.8940 -0.7005072 1.212247 
1 1 1    4    2   18 o   3.8373   0.9065   14.369   8.0473   15.707   12.734   13.480   10.384   3.9927   1.3458   3.6820   1.2147 0.3107159 1.812931 
1 1 1    4    2   19 o   3.8034   1.0051   12.207   9.2428   12.725   10.554   10.500   19.148   3.6050   1.2252   4.0017   1.5936 -0.3967659 2.010117 
1 1 1    4    2   20 o   3.7388   1.0142   8.7892   11.193  -0.6588   15.952   17.953   15.710   3.1767   1.3724   4.3010   1.4935 -1.124310 2.028334 
1 1 1    4    2   21 o   3.2602   0.9451  -3.2062   9.7821   16.163   17.737 -11.6725   11.727   4.2963   1.5761   2.2242   1.0432 2.072118 1.890113 
1 1 1    4    2   22 o   4.5058   1.2104   16.882   14.770   16.500   23.895   17.118   18.790   4.6238   1.7986   4.3879   1.6202 0.2358718 2.420723 
1 1 1    4    2   23 o   4.0040   1.0977   7.2136   12.576   23.702   21.219  -1.7142   15.614   4.9166   1.7339   3.0914   1.3466 1.825160 2.195413 
1 1 1    4    2   24 o   4.9247   1.0199   24.317   10.727   17.506   13.890   34.381   16.885   4.2053   1.4057   5.6441   1.4782 -1.438806 2.039869 
1 1 1    4    2   25 o   4.2352   1.0654   17.327   11.372   20.675   14.286   11.538   18.788   4.4400   1.4219   4.0305   1.5869 0.4095454 2.130766 
1 1 1    4    2   26 o   4.4461   1.0741   20.857   12.430   7.3172   18.335   32.372   16.909   3.6368   1.5165   5.2554   1.5214 -1.618566 2.148152 
1 1 1    4    2   27 o   4.6273   1.1658   22.516   13.621   33.129   21.282   15.151   17.728   5.2394   1.7395   4.0151   1.5527 1.224263 2.331671 
1 1 1    4    2   28 o   4.0681   1.1872   15.953   14.176   18.354   15.779   5.9000   32.289   4.0324   1.4855   4.1037   1.8524 -0.7133627E-01 2.374415 
1 1 1    4    2   29 o   3.9474   1.3153   1.9268   19.580   6.8349   20.486 -49.9038   66.573   3.6014   1.5556   4.2935   2.1214 -0.6921024 2.630661 
1 1 1    4    3    1 o   97.089   2.5730  9561.44  474.730  9381.00  804.437  9657.86  588.045   96.232   4.1797   97.946   3.0019 -1.714684 5.145974 
1 1 1    4    3    2 o   54.041   1.0434  2927.81  112.328  2957.00  152.666  2893.36  165.865   54.339   1.4047   53.743   1.5431 0.5959358 2.086753 
1 1 1    4    3    3 f   85.432   1.5741  7318.59  268.934  7411.35  383.200  7228.56  377.522   85.965   2.2288   84.899   2.2234 1.066086 3.148156 
1 1 1    4    3    4 o   52.434   0.9888  2752.39  103.683  2756.06  145.688  2748.61  147.589   52.470   1.3883   52.398   1.4083 0.7180405E-01 1.977582 
1 1 1    4    3    5 o   45.862   0.9808  2108.30   89.145  2120.10  118.542  2092.95  135.241   46.015   1.2881   45.710   1.4793 0.3049355 1.961534 
1 1 1    4    3    6 o   54.262   1.1266  2946.31  119.504  2966.24  190.576  2933.40  153.415   54.403   1.7515   54.121   1.4173 0.2811813 2.253145 
1 1 1    4    3    7 o   28.561   0.6014  816.497   34.350  817.040   48.324  815.943   48.836   28.570   0.8457   28.551   0.8553 0.1948547E-01 1.202773 
1 1 1    4    3    8 o   23.443   0.5335  549.817   25.009  556.574   35.740  543.334   35.009   23.584   0.7577   23.302   0.7512 0.2820683 1.066972 
1 1 1    4    3    9 o   48.628   1.1866  2374.68  115.406  2388.40  163.261  2360.98  163.158   48.769   1.6738   48.488   1.6825 0.2817917 2.373254 
1 1 1    4    3   10 o   68.076   1.4541  4624.87  192.171  4513.68  242.691  4811.77  314.653   67.033   1.8102   69.120   2.2761 -2.087769 2.908225 
1 1 1    4    3   11 o   44.006   0.8821  1942.31   77.609  1890.67  108.184  1997.06  111.400   43.404   1.2462   44.608   1.2486 -1.204266 1.764147 
1 1 1    4    3   12 o   29.210   0.6151  855.981   35.936  851.635   50.974  860.276   50.669   29.136   0.8748   29.285   0.8651 -0.1484566 1.230290 
1 1 1    4    3   13 o   19.600   0.5309  387.785   20.351  394.435   26.295  377.851   32.137   19.821   0.6633   19.379   0.8292 0.4426517 1.061857 
1 1 1    4    3   14 o   5.2687   0.6188   28.103   6.3107   34.533   9.4153   22.858   8.5035   5.8584   0.8036   4.6791   0.9413 1.179294 1.237641 
1 1 1    4    3   15 f   11.893   0.4115  142.229   9.7791  134.617   13.744  150.035   13.917   11.570   0.5939   12.217   0.5696 -0.6473751 0.8229238 
1 1 1    4    3   16 o   7.6165   0.4996   59.222   7.4190   43.537   10.332   75.916   10.660   6.5549   0.7881   8.6781   0.6142 -2.123156 0.9991661 
1 1 1    4    3   17 o   10.223   0.5288  106.557   10.530  108.915   13.532  102.937   16.766   10.384   0.6516   10.063   0.8331 0.3210354 1.057684 
1 1 1    4    3   18 o   3.9785   1.0450   14.246   10.068  -1.7717   24.357   17.547   11.057   3.8580   1.6812   4.0989   1.2417 -0.2408867 2.089992 
1 1 1    4    3   19 o   3.7910   0.9118   10.843   8.9484   1.0830   11.761   24.258   13.789   2.8310   1.1995   4.7509   1.3735 -1.920000 1.823564 
1 1 1    4    3   20 o   3.7882   0.9399   13.435   8.7235   14.118   13.500   12.945   11.431   3.8947   1.3820   3.6818   1.2743 0.2128222 1.879789 
1 1 1    4    3   21 o   3.5576   1.0937  -1.8703   14.650   3.6000   19.792  -8.5000   21.789   3.7191   1.5649   3.3960   1.5283 0.3231523 2.187356 
1 1 1    4    3   22 o   5.6831   1.1266   34.284   13.814   21.438   18.703   49.702   20.491   4.6546   1.6289   6.7116   1.5567 -2.056971 2.253128 
1 1 1    4    3   23 o   3.4661   0.9786   7.2683   10.175   6.3419   15.540   7.9635   13.461   3.5005   1.4210   3.4317   1.3457 0.6881452E-01 1.957142 
1 1 1    4    3   24 o   4.8256   1.0220   23.874   11.635   8.8207   17.120   36.794   15.860   3.8024   1.5092   5.8488   1.3784 -2.046335 2.043913 
1 1 1    4    3   25 o   4.1329   1.0998   14.366   12.372   15.716   17.353   12.969   17.646   4.2119   1.5567   4.0540   1.5539 0.1578922 2.199533 
1 1 1    4    3   26 o   3.1287   0.9756  -0.5901   11.908  -3.9450   18.131   1.9548   15.791   3.0979   1.3942   3.1594   1.3652 -0.6150627E-01 1.951282 
1 1 1    4    3   27 o   4.7034   1.3610   15.968   18.878   38.300   34.859   6.7000   22.456   5.5726   2.1710   3.8342   1.6420 1.738338 2.722033 
1 1 1    4    3   28 o   4.2980   1.2057   20.181   15.689   25.828   21.332   13.528   23.155   4.5854   1.7198   4.0106   1.6903 0.5747766 2.411372 
1 1 1    4    3   29 o   6.4841   1.2705   49.082   16.815   31.594   20.403   86.100   29.685   4.9654   1.7033   8.0027   1.8856 -3.037268 2.541075 
1 1 1    4    4    0 o   26.512   1.3692  708.900   72.157  708.900   72.157   0.0000   0.0000   26.512   1.3692   26.512   1.3692 -0.000000 0.000000 
1 1 1    4    4    1 o   49.308   1.1594  2448.52  111.586  2372.37  176.932  2498.80  143.786   48.659   1.8181   49.957   1.4391 -1.298244 2.318726 
1 1 1    4    4    2 o   64.992   1.2559  4211.62  161.831  4088.86  213.810  4376.26  247.622   63.895   1.6731   66.089   1.8734 -2.194447 2.511771 
1 1 1    4    4    3 o   35.073   0.7016  1230.34   49.209  1257.75   70.359  1204.09   68.849   35.455   0.9922   34.690   0.9923 0.7645988 1.403295 
1 1 1    4    4    4 o   33.724   0.8311  1139.77   52.859  1142.42   64.789  1134.50   91.413   33.788   0.9587   33.659   1.3579 0.1288338 1.662257 
1 1 1    4    4    5 o   40.876   0.9770  1665.88   74.967  1652.28   91.236  1694.13  131.531   40.630   1.1228   41.121   1.5993 -0.4918518 1.954070 
1 1 1    4    4    6 o   62.357   1.1761  3899.69  146.657  3888.74  208.750  3910.37  206.085   62.269   1.6762   62.445   1.6501 -0.1756859 2.352145 
1 1 1    4    4    7 o   18.692   0.5373  351.093   19.723  341.844   30.760  357.550   25.701   18.480   0.8322   18.903   0.6798 -0.4227753 1.074602 
1 1 1    4    4    8 o   5.7490   0.4620   33.087   5.3090   31.874   7.5126   34.297   7.5037   5.6437   0.6656   5.8544   0.6409 -0.2107077 0.9239507 
1 1 1    4    4    9 o   28.384   0.6909  807.771   38.298  802.080   61.051  811.463   49.176   28.297   1.0787   28.471   0.8636 -0.1735382 1.381856 
1 1 1    4    4   10 o   41.714   1.0457  1727.36   81.653  1695.26   98.878  1796.20  144.785   41.133   1.2019   42.296   1.7116 -1.163643 2.091441 
1 1 1    4    4   11 o   36.598   0.7384  1343.29   54.048  1330.22   76.400  1356.39   76.470   36.419   1.0489   36.777   1.0396 -0.3575363 1.476840 
1 1 1    4    4   12 o   37.651   0.7425  1424.14   55.853  1451.40   81.156  1399.61   76.985   37.990   1.0681   37.313   1.0316 0.6768913 1.484969 
1 1 1    4    4   13 o   21.339   0.4987  457.243   21.280  453.651   29.872  460.943   30.322   21.254   0.7027   21.423   0.7077 -0.1695004 0.9973390 
1 1 1    4    4   14 o   3.7904   0.6870   15.533   5.3759   10.015   8.1983   19.696   7.1206   3.2342   1.0799   4.3466   0.8495 -1.112442 1.374019 
1 1 1    4    4   15 o   3.8141   0.7536   14.953   5.9908   18.709   9.0291   11.999   8.0072   4.1999   1.0715   3.4284   1.0601 0.7714756 1.507261 
1 1 1    4    4   16 o   11.456   0.4484  132.578   10.217  131.270   13.721  134.206   15.307   11.399   0.6019   11.513   0.6648 -0.1139269 0.8967341 
1 1 1    4    4   17 o   5.0641   0.7967   27.259   7.7138   26.656   9.8692   28.206   12.366   5.0119   1.0193   5.1164   1.2248 -0.1044893 1.593431 
1 1 1    4    4   18 o   3.5928   0.8007   12.137   7.0050   3.8846   9.9368   20.290   9.8765   2.8235   1.1398   4.3621   1.1248 -1.538649 1.601350 
1 1 1    4    4   19 o   5.6896   1.3375   33.628   17.054   34.943   29.983   33.000   20.735   5.8468   2.0612   5.5324   1.7051 0.3143568 2.675062 
1 1 1    4    4   20 o   4.8311   1.1024   24.569   12.908   9.7000   20.955   33.660   16.386   4.1018   1.6554   5.5603   1.4562 -1.458569 2.204741 
1 1 1    4    4   21 o   4.2943   0.9808   18.964   9.8501   12.659   13.742   25.627   14.127   3.7570   1.3859   4.8316   1.3883 -1.074582 1.961679 
1 1 1    4    4   22 f   3.9717   1.1203   10.145   11.860   13.300   24.122   9.1385   13.620   4.4313   1.7804   3.5121   1.3602 0.9192379 2.240518 
1 1 1    4    4   23 o   5.1914   1.2524   29.181   17.815 -17.7173   36.568   43.776   20.400   4.1476   1.9097   6.2351   1.6209 -2.087526 2.504841 
1 1 1    4    4   24 o   4.3461   1.0774   9.4645   11.690   36.011   21.698  -1.3905   13.875   5.7597   1.7382   2.9324   1.2734 2.827373 2.154734 
1 1 1    4    4   25 o   5.8388   1.0101   36.315   12.233   55.974   18.292   20.409   16.455   7.1968   1.3195   4.4807   1.5297 2.716154 2.020198 
1 1 1    4    4   26 o   3.9411   1.1865   8.4230   15.775   19.066   26.529   2.6017   19.620   4.4547   1.8381   3.4275   1.5008 1.027239 2.372933 
1 1 1    4    4   27 o   3.3613   1.0177  -1.8809   12.720 -14.7721   16.612   16.387   19.776   2.5826   1.2207   4.1399   1.6287 -1.557367 2.035359 
1 1 1    4    4   28 o   4.2258   1.1158   21.087   12.774   24.264   16.444   16.251   20.287   4.4387   1.5288   4.0129   1.6256 0.4257984 2.231503 
1 1 1    4    4   29 o   5.9309   1.0304   45.027   14.587   70.959   19.526   12.277   21.944   7.9236   1.2322   3.9383   1.6519 3.985357 2.060827 
1 1 1    4    5    2 o   82.140   1.6205  6767.33  266.156  6673.23  371.869  6866.17  381.103   81.556   2.2798   82.724   2.3035 -1.167740 3.240936 
1 1 1    4    5    3 o  115.914   2.3568 13567.76  545.663 14291.11  769.167 12834.86  774.224  119.058   3.2302  112.770   3.4328 6.288216 4.713602 
1 1 1    4    5    4 o   40.023   0.8123  1597.47   64.625  1654.38   97.649  1553.12   86.205   40.653   1.2010   39.393   1.0942 1.260220 1.624695 
1 1 1    4    5    5 o   86.349   1.7783  7421.98  298.902  7829.81  487.383  7176.12  378.422   88.180   2.7636   84.519   2.2387 3.660599 3.556551 
1 1 1    4    5    6 o   7.7694   0.3750   60.394   5.8195   64.388   8.2912   56.516   8.1703   8.0227   0.5167   7.5161   0.5435 0.5065732 0.7499502 
1 1 1    4    5    7 o   24.745   0.5614  612.523   27.777  603.414   38.720  622.183   39.872   24.556   0.7884   24.934   0.7995 -0.3786983 1.122886 
1 1 1    4    5    8 o   27.462   0.6306  755.473   34.575  762.374   47.636  747.790   50.263   27.596   0.8631   27.328   0.9196 0.2672997 1.261215 
1 1 1    4    5    9 o   13.550   0.4763  185.103   12.269  179.177   20.722  188.302   15.224   13.380   0.7744   13.719   0.5549 -0.3393631 0.9526368 
1 1 1    4    5   10 o   15.170   0.5600  226.329   16.320  216.471   20.216  244.773   27.652   14.706   0.6873   15.633   0.8844 -0.9271507 1.120082 
1 1 1    4    5   11 o   26.101   0.6152  682.997   32.112  683.905   45.731  682.114   45.102   26.118   0.8755   26.084   0.8646 0.3339577E-01 1.230417 
1 1 1    4    5   12 o   32.938   1.3699  1066.20   69.713  1039.91   76.760  1190.01  166.566   32.088   1.1961   33.787   2.4649 -1.699669 2.739791 
1 1 1    4    5   13 o   22.796   0.5599  525.481   24.876  536.531   31.976  508.542   39.590   23.116   0.6916   22.477   0.8807 0.6393452 1.119817 
1 1 1    4    5   14 o   11.481   0.4710  130.327   10.597  143.447   17.082  122.119   13.511   11.937   0.7155   11.024   0.6128 0.9133759 0.9420321 
1 1 1    4    5   15 f   8.1687   0.4848   67.072   7.7712   68.221   12.284   66.305   10.035   8.2208   0.7471   8.1166   0.6182 0.1042318 0.9696748 
1 1 1    4    5   16 o   4.1916   0.7670   12.300   8.0228   38.348   12.907  -4.0996   10.241   6.0226   1.1126   2.3606   1.0562 3.661973 1.534038 
1 1 1    4    5   17 o   9.3314   0.5464   88.287   10.174   88.528   14.906   88.076   13.921   9.3390   0.7980   9.3237   0.7465 0.1523399E-01 1.092782 
1 1 1    4    5   18 o   4.6905   1.0577   23.134   10.412   18.282   21.180   24.680   11.957   4.5882   1.7150   4.7927   1.2385 -0.2045050 2.115466 
1 1 1    4    5   19 o   2.7433   0.8192  -0.6024   8.1526   6.2368   10.938  -9.1508   12.229   3.1017   1.2140   2.3848   1.1003 0.7169514 1.638424 
1 1 1    4    5   20 o   5.5234   0.8425   32.817   8.8655   31.172   14.152   33.880   11.374   5.3770   1.3246   5.6697   1.0414 -0.2926235 1.684976 
1 1 1    4    5   21 f   4.8886   1.1364   24.296   12.474   31.600   20.844   20.221   15.570   5.3572   1.7178   4.4199   1.4882 0.9372787 2.272738 
1 1 1    4    5   22 o   4.3321   1.1257   15.911   11.404   23.400   22.981   13.464   13.135   4.8797   1.7935   3.7845   1.3610 1.095178 2.251415 
1 1 1    4    5   23 o   5.3514   1.1437   33.470   13.565   20.205   23.837   39.823   16.496   4.7188   1.8067   5.9840   1.4028 -1.265138 2.287363 
1 1 1    4    5   24 o   4.9995   1.1147   28.130   11.754   15.100   25.839   31.530   13.199   4.6124   1.8464   5.3866   1.2494 -0.7742758 2.229360 
1 1 1    4    5   25 o   5.0189   1.0429   28.448   11.349   21.439   15.581   36.367   16.562   4.4225   1.4887   5.6152   1.4608 -1.192749 2.085731 
1 1 1    4    5   26 o   3.4833   1.0023   9.7600   10.831   13.284   16.840   7.2733   14.145   3.7300   1.4915   3.2366   1.3393 0.4934292 2.004586 
1 1 1    4    5   27 o   4.1460   1.1967   15.725   15.723   18.440   22.261   13.022   22.211   4.2773   1.7132   4.0147   1.6712 0.2625871 2.393336 
1 1 1    4    5   28 o   3.7251   1.0841   12.443   13.137   16.230   17.661   7.7532   19.654   3.8988   1.5375   3.5514   1.5288 0.3474393 2.168217 
1 1 1    4    5   29 o   4.4509   1.4910   0.0469   28.479   1.1000   31.247  -5.1183   69.202   3.9699   1.8040   4.9319   2.3744 -0.9620736 2.981989 
1 1 1    4    6    0 o   45.322   2.0744  2297.62  160.752  2602.30  194.022  1630.58  287.081   50.868   1.9133   39.775   3.6813 -0.000000 0.000000 
1 1 1    4    6    1 o   60.349   1.7585  3564.73  202.094  3966.70  351.072  3365.51  247.150   62.788   2.7957   57.909   2.1339 4.879272 3.517042 
1 1 1    4    6    2 o   32.880   0.7191  1081.76   47.280  1073.52   66.225  1090.33   67.523   32.752   1.0110   33.007   1.0229 -0.2551003 1.438175 
1 1 1    4    6    3 o   23.877   0.5842  569.421   27.873  603.000   40.340  538.747   38.556   24.550   0.8216   23.205   0.8308 1.344919 1.168415 
1 1 1    4    6    4 o   16.667   0.4452  277.831   14.785  278.957   21.897  276.888   20.044   16.698   0.6557   16.637   0.6024 0.6145287E-01 0.8903974 
1 1 1    4    6    5 o   42.580   0.8284  1816.74   70.542  1820.46   99.114  1812.92  100.422   42.625   1.1626   42.535   1.1805 0.8960342E-01 1.656860 
1 1 1    4    6    6 f   62.222   1.2417  3889.01  154.138  3943.44  211.505  3827.35  225.099   62.695   1.6868   61.749   1.8227 0.9464226 2.483422 
1 1 1    4    6    7 o   53.388   1.0206  2860.20  108.974  2894.00  154.944  2827.11  153.295   53.700   1.4427   53.076   1.4441 0.6244736 2.041272 
1 1 1    4    6    8 o   18.764   0.4810  351.510   17.972  343.916   24.200  360.846   26.835   18.539   0.6527   18.989   0.7066 -0.4497967 0.9619042 
1 1 1    4    6    9 o  101.691   2.5780 10693.20  476.903 10156.80  867.825 10925.27  570.822   99.422   4.3643  103.960   2.7454 -4.537308 5.156037 
1 1 1    4    6   10 o   28.897   0.6931  827.519   38.881  798.841   48.989  876.327   63.911   28.236   0.8675   29.558   1.0811 -1.321688 1.386138 
1 1 1    4    6   11 o   57.595   1.0705  3350.68  123.278  3284.64  171.766  3420.82  177.035   57.014   1.5064   58.177   1.5215 -1.163773 2.141061 
1 1 1    4    6   12 o   21.961   0.4804  484.336   21.099  479.828   29.848  488.839   29.828   21.859   0.6827   22.064   0.6759 -0.2052212 0.9607453 
1 1 1    4    6   13 o   11.342   0.4097  129.085   9.2924  125.760   13.139  132.411   13.144   11.196   0.5868   11.489   0.5720 -0.2931957 0.8194811 
1 1 1    4    6   14 o   9.6283   0.4197   93.221   8.0775   97.377   11.464   89.124   11.383   9.8424   0.5824   9.4142   0.6046 0.4282284 0.8394483 
1 1 1    4    6   15 o   4.9785   0.7845   26.070   7.4135   25.525   9.3376   26.999   12.193   4.9261   0.9822   5.0310   1.2236 -0.1048918 1.569055 
1 1 1    4    6   16 o   7.5418   0.5449   57.318   8.1948   51.858   11.184   63.649   12.042   7.1545   0.7816   7.9292   0.7594 -0.7746253 1.089725 
1 1 1    4    6   17 o   4.0070   0.8868   17.025   8.1240   21.258   10.082   9.1882   13.717   4.4628   1.1288   3.5512   1.3679 0.9115448 1.773505 
1 1 1    4    6   18 o   6.8495   0.8998   50.380   10.166   48.900   20.998   50.833   11.619   6.6360   1.6006   7.0631   0.8225 -0.4271059 1.799606 
1 1 1    4    6   19 o   3.2690   0.8628   7.3196   7.9159   14.031   11.449   1.1727   10.957   3.7848   1.2761   2.7532   1.1617 1.031597 1.725679 
1 1 1    4    6   20 o   3.8645   1.2066  -0.7064   12.817  -1.4285   13.777   3.9372   34.937   2.9292   1.2704   4.7999   2.0516 -1.870746 2.413125 
1 1 1    4    6   21 o   4.0430   1.4760   14.544   15.528   14.544   15.528   0.0000   0.0000   4.0430   1.4760  ?   ?       ?      ? 
1 1 1    4    6   22 o   5.7521   1.3007   38.915   15.647   3.6419   42.362   44.488   16.838   5.0993   2.2197   6.4048   1.3567 -1.305474 2.601469 
1 1 1    4    6   23 o   3.6738   1.4552   9.0585   15.888   9.0585   15.888   0.0000   0.0000   3.6738   1.4552  ?   ?       ?      ? 
1 1 1    4    6   24 o   2.6365   1.2261 -11.8112   15.642   0.0000   0.0000 -11.8112   15.642  ?   ?    2.6365   1.2261      ?      ? 
1 1 1    4    6   25 f   4.9063   1.3530   26.142   18.349   35.900   31.444   21.104   22.594   5.3409   2.0671   4.4717   1.7463 0.8691597 2.706013 
1 1 1    4    6   26 o   4.3329   1.1641   14.365   14.250  -0.3424   17.441   43.900   24.715   3.0883   1.3803   5.5775   1.8750 -2.489193 2.328214 
1 1 1    4    6   27 f   3.8660   1.0259   15.997   10.905   21.523   15.673   10.812   15.182   4.2324   1.4904   3.4995   1.4102 0.7328751 2.051835 
1 1 1    4    6   28 o   4.2721   0.9563   13.898   12.721 -20.1676   18.175   46.611   17.810   2.4992   1.2066   6.0451   1.4841 -3.545915 1.912687 
1 1 1    4    7    0 o   14.318   1.0034  208.100   28.409  208.100   28.409   0.0000   0.0000   14.318   1.0034   14.318   1.0034 -0.000000 0.000000 
1 1 1    4    7    1 o   62.463   1.7209  3849.14  197.529  3739.60  235.032  4112.60  364.505   61.044   1.9251   63.882   2.8530 -2.837585 3.441701 
1 1 1    4    7    2 o   20.028   0.5433  401.398   21.623  401.504   28.990  401.265   32.462   20.032   0.7236   20.024   0.8106 0.7493973E-02 1.086575 
1 1 1    4    7    3 o   4.7168   0.3915   22.120   3.6769   23.682   5.5242   20.877   4.9269   4.8653   0.5677   4.5682   0.5393 0.2971048 0.7829986 
1 1 1    4    7    4 o   10.907   0.4740  114.046   9.7118  133.475   17.528  105.438   11.666   11.549   0.7589   10.266   0.5682 1.282653 0.9480008 
1 1 1    4    7    5 o   76.459   1.6754  5904.58  254.694  5689.01  377.308  6085.04  345.212   75.141   2.5107   77.777   2.2192 -2.635384 3.350886 
1 1 1    4    7    6 o   28.304   0.8287  796.769   46.171  769.609   59.747  837.031   72.746   27.715   1.0779   28.893   1.2589 -1.178148 1.657319 
1 1 1    4    7    7 f   28.147   0.7623  791.088   40.619  801.309   70.009  785.901   49.871   28.276   1.2380   28.018   0.8900 0.2579613 1.524693 
1 1 1    4    7    8 o   69.967   1.7137  4889.48  229.357  4785.48  284.021  5084.43  388.859   68.983   2.0586   70.952   2.7403 -1.968727 3.427421 
1 1 1    4    7    9 o   29.964   0.6548  899.384   39.236  878.280   54.965  921.310   56.026   29.606   0.9283   30.323   0.9238 -0.7168713 1.309638 
1 1 1    4    7   10 o   33.212   0.7412  1108.48   49.181  1049.14   69.592  1167.69   69.514   32.319   1.0766   34.104   1.0191 -1.784889 1.482495 
1 1 1    4    7   11 o   13.968   0.4431  195.760   12.335  196.791   16.789  194.550   18.185   14.010   0.5992   13.926   0.6529 0.8346081E-01 0.8861701 
1 1 1    4    7   12 o   13.317   0.4293  178.240   11.365  174.696   16.943  181.139   15.324   13.194   0.6421   13.440   0.5701 -0.2460976 0.8586088 
1 1 1    4    7   13 o   6.3122   0.5700   41.500   6.8626   35.181   11.038   45.481   8.7619   5.8986   0.9356   6.7259   0.6514 -0.8272438 1.140036 
1 1 1    4    7   14 o   8.0383   0.6614   64.156   10.159   60.747   12.483   70.842   17.480   7.7464   0.8057   8.3301   1.0492 -0.5837274 1.322886 
1 1 1    4    7   15 o   3.7146   0.7360   14.646   5.8224   10.510   8.3963   18.477   8.0809   3.2681   1.0929   4.1611   0.9861 -0.8929694 1.471982 
1 1 1    4    7   16 o   4.7149   0.7048   23.311   6.4306   19.411   8.6547   28.119   9.6085   4.2663   1.0267   5.1635   0.9659 -0.8972092 1.409684 
1 1 1    4    7   17 o   8.2580   0.6216   65.313   9.7552   57.344   11.794   82.572   17.357   7.5215   0.7840   8.9946   0.9649 -1.473042 1.243245 
1 1 1    4    7   18 f   8.6673   0.6733   79.594   10.432   70.172   19.117   83.590   12.449   8.2434   1.1595   9.0911   0.6847 -0.8477612 1.346551 
1 1 1    4    7   19 o   7.9693   0.8043   69.051   11.272   59.408   19.947   73.574   13.662   7.4276   1.3940   8.5109   0.8026 -1.083297 1.608527 
1 1 1    4    7   20 o   6.1995   1.3706   34.524   13.551   52.758   40.447   32.218   14.382   6.9383   2.3972   5.4607   1.3293 1.477601 2.741134 
1 1 1    4    7   21 f   4.2704   1.1205   16.051   12.722   18.170   16.726   13.142   19.597   4.3518   1.5389   4.1889   1.6290 0.1629024 2.240942 
1 1 1    4    7   22 o   5.1935   1.0904   23.626   12.806   48.948   21.288   9.2655   16.031   6.6622   1.6145   3.7248   1.4661 2.937388 2.180856 
1 1 1    4    7   23 o   5.1377   1.1203   28.481   13.377   37.712   16.922   13.100   21.843   5.9105   1.4439   4.3649   1.7135 1.545561 2.240687 
1 1 1    4    7   24 o   4.9532   1.2046   25.680   14.436   22.700   22.052   27.915   19.097   4.8252   1.7594   5.0813   1.6458 -0.2560549 2.409145 
1 1 1    4    7   25 o   4.6835   1.0910   24.826   11.684   23.963   18.928   25.358   14.851   4.6533   1.6380   4.7137   1.4414 -0.6040382E-01 2.181917 
1 1 1    4    7   26 f   5.8015   1.0533   39.917   12.289   37.022   17.012   43.076   17.772   5.5764   1.4948   6.0265   1.4843 -0.4501324 2.106580 
1 1 1    4    7   27 o   3.7949   1.1595   8.8567   16.284   14.273   21.650   1.8000   24.712   3.9693   1.6509   3.6205   1.6286 0.3488166 2.319063 
1 1 1    4    7   28 o   3.8442   1.1089   13.498   14.271   22.486   17.899  -2.1881   23.646   4.2878   1.5817   3.4007   1.5546 0.8871393 2.217810 
1 1 1    4    8    0 o   15.119   1.5671  236.231   46.220   0.0000   0.0000  236.231   46.220   15.119   1.5671   15.119   1.5671 -0.000000 0.000000 
1 1 1    4    8    1 o   8.3561   0.6054   69.648   10.080   61.600   13.854   78.700   14.693   7.8447   0.8830   8.8674   0.8285 -1.022755 1.210820 
1 1 1    4    8    2 f   22.924   0.6576  529.779   29.269  510.078   47.007  542.253   37.404   22.571   1.0413   23.278   0.8034 -0.7068291 1.315240 
1 1 1    4    8    3 o   46.292   1.1061  2139.42   99.158  2187.28  162.757  2111.18  125.043   46.686   1.7431   45.898   1.3622 0.7877502 2.212246 
1 1 1    4    8    4 o   48.293   1.0016  2348.33   95.306  2390.14  125.121  2290.56  147.096   48.821   1.2814   47.764   1.5398 1.057198 2.003262 
1 1 1    4    8    5 f   57.509   1.1805  3332.03  134.420  3238.43  203.485  3404.50  179.047   56.772   1.7921   58.246   1.5370 -1.473991 2.360944 
1 1 1    4    8    6 o   83.604   1.7068  7070.11  279.741  6947.64  439.514  7153.50  362.690   82.919   2.6503   84.288   2.1515 -1.368637 3.413611 
1 1 1    4    8    7 f   22.269   0.5287  496.008   23.543  511.292   33.708  481.453   32.895   22.603   0.7456   21.934   0.7499 0.6695595 1.057500 
1 1 1    4    8    8 o   65.522   1.3750  4331.74  176.471  4320.55  279.050  4339.20  227.811   65.394   2.1336   65.649   1.7351 -0.2545929 2.750028 
1 1 1    4    8    9 o   14.745   0.6387  234.794   15.878  186.348   30.969  252.069   18.493   13.621   1.1368   15.868   0.5827 -2.246198 1.277426 
1 1 1    4    8   10 o   51.980   1.2591  2737.53  122.216  2793.80  216.335  2711.15  148.116   52.202   2.0721   51.758   1.4309 0.4435043 2.518126 
1 1 1    4    8   11 o   19.377   0.4642  376.187   17.925  369.487   24.252  384.255   26.612   19.189   0.6319   19.564   0.6801 -0.3744717 0.9283772 
1 1 1    4    8   12 o   7.1263   0.4834   50.667   6.6936   52.594   10.929   49.510   8.4677   7.2299   0.7558   7.0226   0.6029 0.2073302 0.9667913 
1 1 1    4    8   13 o   12.980   0.4401  170.925   11.172  162.595   17.518  176.636   14.504   12.703   0.6895   13.258   0.5470 -0.5558920 0.8801497 
1 1 1    4    8   14 o   3.0982   0.7633   8.8193   5.7931   9.2222   7.7950   8.3224   8.6582   3.1119   1.0529   3.0846   1.1055 0.2734613E-01 1.526671 
1 1 1    4    8   15 o   6.6754   0.7272   46.865   9.2804   41.471   14.035   51.056   12.371   6.2606   1.1637   7.0903   0.8724 -0.8297110 1.454414 
1 1 1    4    8   16 o   5.5162   1.1849   29.745   12.409   27.155   14.042   38.978   26.513   5.0218   1.3631   6.0106   1.9384 -0.9888034 2.369713 
1 1 1    4    8   17 o   7.8571   1.0620   45.946   11.166   39.628   11.789  101.087   34.826   6.2238   0.9471   9.4904   1.9011 -3.266566 2.123937 
1 1 1    4    8   18 o   4.0338   0.9348   14.058   10.639 -10.2000   17.479   28.335   13.409   2.9355   1.3399   5.1322   1.3038 -2.196673 1.869537 
1 1 1    4    8   19 f   5.5249   1.5537   33.083   17.887   33.083   17.887   0.0000   0.0000   5.5249   1.5537  ?   ?       ?      ? 
1 1 1    4    8   20 o   3.9677   1.2235   0.0209   18.450 -13.1896   29.758   8.2704   23.515   3.8043   1.7409   4.1311   1.7196 -0.3268781 2.447005 
1 1 1    4    8   21 f   3.5577   1.0116   8.5057   10.088   0.8000   21.077   10.796   11.490   3.6420   1.5755   3.4734   1.2694 0.1686532 2.023273 
1 1 1    4    8   22 o   5.8424   1.3951   37.809   16.077   0.0000   0.0000   37.809   16.077  ?   ?    5.8424   1.3951      ?      ? 
1 1 1    4    8   23 o   6.9968   1.2537   16.439   15.150  130.616   43.189   0.4193   16.177   10.744   2.0851   3.2496   1.3927 7.494316 2.507452 
1 1 1    4    8   24 o   4.9209   1.1887   25.016   13.714   25.573   17.057   23.996   23.065   4.8854   1.5526   4.9564   1.8005 -0.7100582E-01 2.377451 
1 1 1    4    8   25 o   5.2859   1.1813   35.362   14.118   39.386   17.834   28.606   23.107   5.6892   1.5328   4.8826   1.7978 0.8065934 2.362564 
1 1 1    4    8   26 o   3.7352   1.0655   8.8385   12.348   1.5163   16.078   19.368   19.281   3.1590   1.3713   4.3114   1.6311 -1.152411 2.130921 
1 1 1    4    8   27 o   3.5163   1.0473   7.4924   13.079  -8.2831   22.740   15.290   15.988   3.2035   1.4859   3.8291   1.4762 -0.6256442 2.094548 
1 1 1    4    8   28 o   4.3638   1.0111   22.772   10.681   30.024   14.421   13.959   15.898   4.9733   1.3939   3.7543   1.4652 1.218944 2.022269 
1 1 1    4    9    0 o   35.217   1.2041  1251.94   84.351  1273.30  119.745  1230.90  118.841   35.519   1.6944   34.915   1.7112 -0.000000 0.000000 
1 1 1    4    9    1 o   75.512   2.1502  5789.71  317.270  5815.40  505.862  5773.06  407.346   75.522   3.3491   75.502   2.6976 0.2008820E-01 4.300397 
1 1 1    4    9    2 o   51.432   2.0222  2723.04  177.937  2597.46  357.065  2764.53  205.236   50.450   3.5388   52.414   1.9578 -1.964569 4.044305 
1 1 1    4    9    3 o   75.885   1.3764  5789.73  208.897  5836.94  296.256  5743.04  294.600   76.193   1.9441   75.577   1.9490 0.6163559 2.752866 
1 1 1    4    9    4 o   51.473   1.0207  2652.91  104.546  2702.60  156.554  2612.91  140.454   51.900   1.5082   51.046   1.3758 0.8542900 2.041431 
1 1 1    4    9    5 o   72.701   1.5617  5317.81  225.093  5287.85  298.863  5357.09  342.174   72.497   2.0612   72.905   2.3467 -0.4078217 3.123396 
1 1 1    4    9    6 o   55.261   1.1714  3090.49  127.168  2927.32  196.478  3208.12  166.825   53.972   1.8202   56.549   1.4750 -2.576817 2.342818 
1 1 1    4    9    7 o   24.752   0.6632  606.901   32.398  655.844   50.821  573.393   42.050   25.579   0.9934   23.924   0.8788 1.655806 1.326353 
1 1 1    4    9    8 o   12.351   0.6537  155.788   15.658  140.309   24.701  166.188   20.246   11.823   1.0446   12.878   0.7861 -1.054605 1.307333 
1 1 1    4    9    9 o   15.377   0.5618  240.195   16.771  224.511   26.698  250.419   21.555   14.950   0.8929   15.804   0.6819 -0.8537016 1.123517 
1 1 1    4    9   10 o   22.715   0.5062  517.953   22.978  526.351   33.305  510.326   31.742   22.888   0.7276   22.541   0.7041 0.3477573 1.012469 
1 1 1    4    9   11 f   4.2792   0.5583   18.786   4.6574   19.284   6.3398   18.203   6.8646   4.3806   0.7236   4.1777   0.8505 0.2028565 1.116668 
1 1 1    4    9   12 o   13.609   0.5113  186.028   13.892  201.688   20.176  171.909   19.157   14.153   0.7128   13.064   0.7332 1.089150 1.022569 
1 1 1    4    9   13 o   7.4305   0.9878   73.264   9.5189   37.994   25.283   79.089   10.275   5.9924   1.8887   8.8686   0.5793 -2.876143 1.975588 
1 1 1    4    9   14 o   8.0172   0.5070   65.226   7.9139   64.543   12.696   65.661   10.121   7.9709   0.7964   8.0635   0.6276 -0.9259939E-01 1.013952 
1 1 1    4    9   15 o   8.0440   0.7111   60.965   10.938   48.317   13.311   87.267   19.195   6.8707   0.9686   9.2172   1.0413 -2.346488 1.422150 
1 1 1    4    9   16 o   7.6978   0.5992   59.914   9.1934   56.896   12.400   63.598   13.700   7.4862   0.8282   7.9094   0.8661 -0.4231210 1.198320 
1 1 1    4    9   17 f   4.6535   0.9496   18.612   8.7702   12.113   10.248   36.400   16.954   3.5374   1.2072   5.7695   1.4662 -2.232043 1.899258 
1 1 1    4    9   18 o   8.9339   1.1992   85.037   19.996   97.937   33.520   77.910   24.914   9.3847   1.8516   8.4832   1.5245 0.9015265 2.398481 
1 1 1    4    9   19 f   3.1080   0.9658  -1.9235   10.486  -3.5000   20.052  -1.3302   12.301   3.4478   1.5133   2.7682   1.2006 0.6796076 1.931661 
1 1 1    4    9   20 o   5.4564   0.9215   37.584   9.5860   14.302   19.884   44.633   10.941   4.2852   1.6479   6.6276   0.8254 -2.342473 1.843072 
1 1 1    4    9   21 o   5.5570   0.8736   30.562   9.3388   47.259   15.592   21.221   11.662   6.6588   1.2156   4.4552   1.2552 2.203627 1.747298 
1 1 1    4    9   22 o   4.7700   1.0268   24.879   11.705   8.1200   18.762   35.556   14.976   3.8349   1.5597   5.7050   1.3360 -1.870100 2.053693 
1 1 1    4    9   23 o   4.6596   1.3164   17.592   18.274   19.000   28.781   16.641   23.654   4.8281   1.9430   4.4912   1.7767 0.3368950 2.632853 
1 1 1    4    9   24 f   4.6428   1.2312   22.878   15.457   34.800   24.181   14.642   20.098   5.2496   1.8510   4.0361   1.6239 1.213466 2.462391 
1 1 1    4    9   25 o   3.9714   1.2293   10.722   18.262   13.900   28.959   8.6237   23.531   4.1666   1.8239   3.7763   1.6488 0.3903437 2.458679 
1 1 1    4    9   26 o   3.4924   0.9918   8.4807   11.484  -5.8198   17.999   18.299   14.915   2.9569   1.3535   4.0278   1.4501 -1.070879 1.983596 
1 1 1    4    9   27 o   3.4579   1.0126   9.1696   11.562   13.805   16.443   4.6351   16.262   3.7080   1.4767   3.2079   1.3858 0.5001225 2.025105 
1 1 1    4    9   28 o   4.7585   1.1240   24.857   12.636   41.764   20.763   14.911   15.925   5.6847   1.6969   3.8323   1.4745 1.852410 2.248020 
1 1 1    4   10    0 o   44.613   2.2343  2034.84  197.029  1996.74  278.641  2072.93  278.641   44.180   3.1918   45.047   3.1274 -0.000000 0.000000 
1 1 1    4   10    1 f   42.036   2.9425  1789.84  247.382  1789.84  247.382   0.0000   0.0000   42.036   2.9425  ?   ?       ?      ? 
1 1 1    4   10    2 o   36.931   1.1294  1396.99   78.398  1284.20  133.513  1456.34   96.853   35.744   1.8676   38.117   1.2705 -2.372616 2.258782 
1 1 1    4   10    3 o   37.180   0.8036  1384.76   59.752  1403.32   84.628  1366.30   84.376   37.429   1.1305   36.931   1.1423 0.4977722 1.607162 
1 1 1    4   10    4 o   31.616   0.6963  1000.84   44.023  985.802   61.898  1016.24   62.623   31.375   0.9864   31.856   0.9829 -0.4808254 1.392524 
1 1 1    4   10    5 o   30.709   0.8820  948.962   53.903  979.817   73.429  912.904   79.379   31.257   1.1746   30.160   1.3160 1.097204 1.763926 
1 1 1    4   10    6 o   38.238   0.8749  1472.11   66.530  1428.02   98.636  1508.90   90.116   37.703   1.3081   38.774   1.1621 -1.071728 1.749703 
1 1 1    4   10    7 o   41.151   1.0356  1707.75   85.227  1716.67  120.766  1698.91  120.295   41.258   1.4636   41.043   1.4655 0.2145042 2.071126 
1 1 1    4   10    8 o   16.565   0.6864  272.614   21.319  266.547   25.837  285.555   37.735   16.296   0.7928   16.835   1.1207 -0.5394001 1.372783 
1 1 1    4   10    9 o   16.479   0.4844  275.363   15.801  245.910   23.211  300.800   21.570   15.643   0.7419   17.314   0.6229 -1.670427 0.9687133 
1 1 1    4   10   10 o   13.004   0.4628  169.466   11.949  167.279   15.916  172.290   18.090   12.911   0.6164   13.097   0.6906 -0.1861439 0.9256597 
1 1 1    4   10   11 o   14.958   0.5159  224.911   15.416  239.946   22.292  211.131   21.342   15.438   0.7220   14.479   0.7370 0.9586182 1.031713 
1 1 1    4   10   12 o   17.786   0.4092  318.266   14.553  322.142   20.847  314.581   20.325   17.891   0.5826   17.681   0.5748 0.2096882 0.8184057 
1 1 1    4   10   13 o   8.2533   0.4785   69.042   7.6771   68.749   12.386   69.225   9.7829   8.2267   0.7528   8.2799   0.5908 -0.5322552E-01 0.9569253 
1 1 1    4   10   14 f   6.5668   0.5151   43.551   6.6864   35.110   9.1672   53.146   9.7737   5.8828   0.7792   7.2509   0.6740 -1.368075 1.030204 
1 1 1    4   10   15 o   10.476   0.4763  109.975   9.7074  114.603   15.811  107.175   12.298   10.640   0.7430   10.312   0.5963 0.3283119 0.9526929 
1 1 1    4   10   16 o   3.2297   0.8730   7.1770   8.1387   12.189   11.184   1.5352   11.866   3.5928   1.2595   2.8666   1.2092 0.7262237 1.745969 
1 1 1    4   10   17 o   4.7103   0.8976   20.309   8.8824   38.130   14.945   10.575   11.045   5.9609   1.2909   3.4597   1.2476 2.501262 1.795274 
1 1 1    4   10   18 o   8.6267   0.7444   76.275   11.248   76.100   22.009   76.337   13.086   8.5701   1.2840   8.6833   0.7535 -0.1131449 1.488786 
1 1 1    4   10   19 o   8.8702   0.5745   80.298   10.148   84.105   15.191   77.229   13.638   9.0522   0.8391   8.6882   0.7849 0.3639622 1.148923 
1 1 1    4   10   20 o   5.2189   0.9487   31.945   9.6427   19.396   19.383   36.072   11.116   4.5161   1.6490   5.9217   0.9386 -1.405612 1.897401 
1 1 1    4   10   21 o   4.2929   1.1197   15.488   12.268   23.100   20.714   11.375   15.226   4.8098   1.7113   3.7761   1.4444 1.033637 2.239415 
1 1 1    4   10   22 o   6.9204   1.1294   51.243   15.412   66.157   23.010   39.108   20.756   7.8411   1.5221   5.9996   1.6689 1.841487 2.258826 
1 1 1    4   10   23 f   7.0547   1.3831   35.486   15.334  100.595   42.499   25.742   16.441   9.2072   2.3114   4.9021   1.5196 4.305039 2.766149 
1 1 1    4   10   24 o   5.5479   1.1372   28.778   15.668   2.1274   20.292   68.120   24.655   3.5385   1.5383   7.5573   1.6752 -4.018794 2.274338 
1 1 1    4   10   25 o   5.0280   1.2546   29.946   15.527   29.500   20.022   30.619   24.592   4.9774   1.6875   5.0787   1.8570 -0.1013141 2.509198 
1 1 1    4   10   26 o   2.7059   0.9123 -22.8867   14.564  -4.0804   18.974 -49.8540   22.721   3.0653   1.3979   2.3465   1.1725 0.7188125 1.824505 
1 1 1    4   10   27 o   3.7307   1.0887   12.405   13.347   17.607   18.563   6.8368   19.204   3.9874   1.5750   3.4740   1.5033 0.5133274 2.177307 
1 1 1    4   11    0 o   5.3393   0.7078   31.575   6.6995   27.800   9.5722   35.200   9.3798   4.9387   1.1104   5.7400   0.8781 -0.000000 0.000000 
1 1 1    4   11    1 o   59.418   1.7052  3582.88  199.685  3480.80  307.431  3657.38  262.627   58.625   2.6220   60.211   2.1809 -1.585659 3.410447 
1 1 1    4   11    2 o   33.796   1.1570  1148.62   78.205  1144.20  110.290  1153.10  110.911   33.731   1.6349   33.861   1.6377 -0.1305962 2.314071 
1 1 1    4   11    3 o   46.122   1.1441  2134.32  104.122  2179.47  161.746  2102.37  136.062   46.515   1.7387   45.729   1.4877 0.7854996 2.288275 
1 1 1    4   11    4 o   36.245   0.7873  1316.97   57.027  1347.55   82.629  1289.16   78.803   36.645   1.1274   35.845   1.0992 0.7996597 1.574613 
1 1 1    4   11    5 f   29.930   0.7357  900.173   43.059  903.482   55.420  895.132   68.396   30.011   0.9233   29.848   1.1458 0.1639099 1.471489 
1 1 1    4   11    6 o   14.743   0.5674  217.835   16.694  198.345   23.224  238.670   24.012   14.060   0.8259   15.426   0.7783 -1.366049 1.134810 
1 1 1    4   11    7 f   23.238   0.5309  544.256   24.455  557.203   32.706  527.839   36.829   23.560   0.6941   22.916   0.8036 0.6439857 1.061827 
1 1 1    4   11    8 o   30.649   0.6956  934.850   42.101  874.973   54.667  1022.13   66.002   29.473   0.9274   31.826   1.0369 -2.353310 1.391158 
1 1 1    4   11    9 o   11.698   0.5092  137.475   11.912  140.556   17.044  134.532   16.654   11.826   0.7206   11.570   0.7197 0.2561407 1.018438 
1 1 1    4   11   10 o   20.590   0.5470  422.918   21.891  445.455   35.823  409.487   27.655   21.006   0.8527   20.174   0.6854 0.8320484 1.094039 
1 1 1    4   11   11 f   25.840   0.6082  676.752   31.419  702.046   45.133  652.968   43.765   26.309   0.8577   25.371   0.8625 0.9382343 1.216405 
1 1 1    4   11   12 o   10.076   0.4195  102.472   8.4374   94.721   11.875  110.375   11.990   9.6877   0.6129   10.464   0.5730 -0.7759972 0.8389913 
1 1 1    4   11   13 f   3.7560   0.7509   14.172   5.8778   10.846   7.6124   19.083   9.2496   3.2761   1.0368   4.2358   1.0865 -0.9597123 1.501838 
1 1 1    4   11   14 o   7.0167   0.6987   46.971   8.7107   43.382   10.045   57.854   17.493   6.5427   0.7676   7.4907   1.1676 -0.9480047 1.397341 
1 1 1    4   11   15 o   7.5336   0.5195   57.479   7.8188   57.349   11.319   57.598   10.814   7.5232   0.7523   7.5440   0.7167 -0.2084398E-01 1.039016 
1 1 1    4   11   16 o   3.7782   0.9897   11.049   10.089   5.6765   13.602   17.620   15.043   3.3069   1.3340   4.2494   1.4623 -0.9424551 1.979399 
1 1 1    4   11   17 o   6.4135   0.8850   45.090   10.865   34.780   16.615   52.793   14.362   5.6480   1.4601   7.1789   1.0003 -1.530939 1.769907 
1 1 1    4   11   18 o   5.0428   0.9885   25.736   11.358   43.200   16.399   9.6352   15.746   6.3451   1.3346   3.7404   1.4586 2.604666 1.977035 
1 1 1    4   11   19 o   7.0169   0.7762   50.529   10.873   52.678   15.968   48.671   14.847   7.1523   1.1163   6.8815   1.0788 0.2708373 1.552338 
1 1 1    4   11   20 o   8.4066   0.8790   76.189   13.258   69.100   23.053   79.693   16.207   7.9790   1.4997   8.8342   0.9173 -0.8551688 1.757952 
1 1 1    4   11   21 o   5.5784   0.8826   36.286   10.661   10.828   16.188   55.784   14.167   3.7992   1.4796   7.3575   0.9628 -3.558361 1.765297 
1 1 1    4   11   22 o   3.2181   1.5941 -76.5782   38.444 -76.5782   38.444   0.0000   0.0000   3.2181   1.5941  ?   ?       ?      ? 
1 1 1    4   11   23 o   4.9569   1.1454   28.567   13.039   28.966   17.559   28.076   19.470   4.9857   1.5743   4.9281   1.6641 0.5756378E-01 2.290785 
1 1 1    4   11   24 o   4.4181   1.1716   8.6329   15.385   51.542   26.608 -12.9166   18.856   6.0475   1.9410   2.7887   1.3127 3.258830 2.343202 
1 1 1    4   11   25 f   4.3621   1.2601   16.293   17.976   26.618   24.586   4.4345   26.349   4.8087   1.8364   3.9154   1.7261 0.8932858 2.520248 
1 1 1    4   11   26 o   4.1546   1.1781   18.274   13.373   13.900   29.939   19.365   14.947   4.2371   1.8546   4.0721   1.4532 0.1649523 2.356147 
1 1 1    4   11   27 o   3.5572   1.0711   7.1523   13.547   12.697   17.057  -2.3205   22.295   3.7348   1.4984   3.3796   1.5311 0.3551197 2.142276 
1 1 1    4   12    0 o   37.470   1.7842  1421.20  133.019  1421.20  133.019   0.0000   0.0000   37.470   1.7842   37.470   1.7842 -0.000000 0.000000 
1 1 1    4   12    1 o   53.613   1.4856  2929.52  150.911  2887.20  257.440  2951.68  186.272   53.181   2.4204   54.044   1.7233 -0.8633652 2.971229 
1 1 1    4   12    2 o   37.688   0.9278  1446.05   68.403  1346.12  106.450  1516.33   89.273   36.536   1.4568   38.839   1.1493 -2.302273 1.855537 
1 1 1    4   12    3 o   41.645   1.1425  1727.58   81.378  1703.15   93.140  1806.40  167.299   41.153   1.1316   42.137   1.9852 -0.9840393 2.285051 
1 1 1    4   12    4 f   13.712   0.4318  188.382   11.840  188.819   16.912  187.963   16.581   13.727   0.6160   13.696   0.6053 0.3066730E-01 0.8636253 
1 1 1    4   12    5 o   18.049   0.5190  327.142   18.609  326.728   27.973  327.470   24.924   18.034   0.7756   18.063   0.6899 -0.2916145E-01 1.038020 
1 1 1    4   12    6 o   8.6268   0.4366   76.990   7.0369   81.813   8.6976   67.852   11.973   9.0358   0.4813   8.2179   0.7285 0.8178692 0.8731159 
1 1 1    4   12    7 o   4.6535   0.5866   23.923   4.9762   16.725   8.0941   28.297   6.3094   3.9955   1.0118   5.3115   0.5939 -1.315992 1.173279 
1 1 1    4   12    8 o   8.1913   0.4543   68.978   7.2328   59.374   11.160   75.933   9.4973   7.6830   0.7263   8.6996   0.5458 -1.016543 0.9085367 
1 1 1    4   12    9 o   12.844   0.3948  165.680   10.141  165.145   14.406  166.205   14.278   12.823   0.5617   12.865   0.5549 -0.4173660E-01 0.7895943 
1 1 1    4   12   10 o   11.967   0.4796  144.144   11.390  146.662   17.276  142.208   15.148   12.053   0.7166   11.880   0.6375 0.1727428 0.9591829 
1 1 1    4   12   11 o   8.6479   0.4673   75.447   8.0734   79.946   11.719   71.382   11.138   8.8930   0.6589   8.4027   0.6628 0.4903517 0.9345621 
1 1 1    4   12   12 o   6.3507   0.5868   38.267   7.1381   50.484   12.497   32.351   8.6962   7.0481   0.8866   5.6533   0.7691 1.394858 1.173691 
1 1 1    4   12   13 o   8.6747   0.6350   82.234   10.182  107.092   13.656   51.112   15.280   10.296   0.6632   7.0535   1.0832 3.242437 1.270052 
1 1 1    4   12   14 o   12.439   0.5054  154.220   12.481  179.911   19.001  134.721   16.554   13.337   0.7123   11.540   0.7172 1.796838 1.010863 
1 1 1    4   12   15 o   10.201   0.4833  106.778   9.7149   89.985   14.151  121.747   13.361   9.4191   0.7512   10.983   0.6083 -1.563579 0.9665870 
1 1 1    4   12   16 o   14.443   0.4335  209.707   12.468  218.037   18.664  202.993   16.756   14.697   0.6350   14.190   0.5904 0.5071192 0.8670404 
1 1 1    4   12   17 o   11.071   0.8407  126.170   18.561  133.000   25.813  118.859   26.708   11.396   1.1326   10.747   1.2426 0.6486521 1.681308 
1 1 1    4   12   18 o   7.0168   0.7399   51.675   9.7699   69.972   14.287   35.601   13.390   8.2797   0.8628   5.7539   1.2023 2.525759 1.479841 
1 1 1    4   12   19 o   14.027   0.5202  198.534   13.721  206.458   24.077  194.723   16.698   14.189   0.8484   13.866   0.6022 0.3234272 1.040389 
1 1 1    4   12   20 o   6.2199   1.2002   47.467   12.899   24.017   36.649   50.784   13.781   5.4290   2.1899   7.0108   0.9829 -1.581779 2.400313 
1 1 1    4   12   21 o   3.3154   0.9897   2.4126   11.026  -9.2000   20.282   7.2845   13.137   3.2502   1.4675   3.3806   1.3282 -0.1303895 1.979331 
1 1 1    4   12   22 o   3.7319   1.1221   2.1265   14.541   7.2000   22.238  -1.6624   19.218   4.0468   1.6773   3.4170   1.4910 0.6298139 2.244253 
1 1 1    4   12   23 o   4.3036   1.1967   10.956   14.953   33.070   25.757  -0.2871   18.365   5.3120   1.9064   3.2952   1.4472 2.016803 2.393452 
1 1 1    4   12   24 o   5.3423   1.6758   26.429   35.591   21.359   48.805   32.186   52.014   5.1809   2.3127   5.5037   2.4257 -0.3227854 3.351508 
1 1 1    4   12   25 f   3.6767   1.1393   5.8314   16.596   15.788   19.969 -16.4000   29.839   3.9623   1.6100   3.3912   1.6125 0.5710182 2.278692 
1 1 1    4   12   26 o   4.2152   1.2626   17.366   18.016   10.332   23.014   28.500   28.954   3.7790   1.6405   4.6514   1.9198 -0.8723977 2.525231 
1 1 1    4   13    0 o   17.561   0.8758  311.613   30.585  311.613   30.585   0.0000   0.0000   17.561   0.8758   17.561   0.8758 -0.000000 0.000000 
1 1 1    4   13    1 o   46.987   0.9959  2241.75   92.239  2258.09  143.268  2230.18  120.545   47.069   1.5219   46.905   1.2850 0.1646614 1.991826 
1 1 1    4   13    2 f   21.393   0.5472  457.563   23.336  412.189   31.787  510.609   34.369   20.247   0.7850   22.538   0.7625 -2.291433 1.094317 
1 1 1    4   13    3 o   32.760   0.7548  1086.83   49.011  1064.13   74.001  1104.57   65.414   32.431   1.1409   33.090   0.9884 -0.6583748 1.509521 
1 1 1    4   13    4 o   5.0797   0.5430   23.444   4.9411   31.700   9.9636   20.751   5.6902   5.6116   0.8878   4.5478   0.6256 1.063796 1.086037 
1 1 1    4   13    5 o   25.839   0.5734  671.635   29.500  670.042   43.815  672.955   39.897   25.804   0.8490   25.874   0.7710 -0.7021141E-01 1.146820 
1 1 1    4   13    6 o   35.778   0.6389  1289.19   45.554  1269.49   61.648  1312.88   67.611   35.489   0.8686   36.067   0.9373 -0.5778732 1.277856 
1 1 1    4   13    7 o   16.258   0.4642  264.137   14.705  273.158   23.816  258.579   18.694   16.472   0.7229   16.045   0.5826 0.4265594 0.9284449 
1 1 1    4   13    8 o   27.251   0.5100  754.759   27.119  723.448   42.874  775.640   35.013   26.747   0.8015   27.754   0.6308 -1.006687 1.019915 
1 1 1    4   13    9 o   20.409   0.4588  422.376   18.260  433.863   23.543  405.035   28.928   20.776   0.5666   20.042   0.7217 0.7341480 0.9175364 
1 1 1    4   13   10 o   27.254   0.5918  757.584   32.241  725.524   45.381  790.260   45.814   26.662   0.8510   27.845   0.8227 -1.182514 1.183650 
1 1 1    4   13   11 o   15.331   0.3784  236.636   11.594  226.879   16.435  246.302   16.359   15.014   0.5474   15.647   0.5227 -0.6339169 0.7568687 
1 1 1    4   13   12 o   16.049   0.4012  259.489   12.875  255.270   18.175  263.739   18.242   15.917   0.5709   16.181   0.5637 -0.2634001 0.8023157 
1 1 1    4   13   13 o   17.327   0.4116  301.063   14.229  279.697   19.357  326.182   20.989   16.661   0.5809   17.992   0.5833 -1.330803 0.8231890 
1 1 1    4   13   14 o   3.8150   0.8416   14.564   7.3691   20.562   10.608   8.9691   10.244   4.3788   1.1832   3.2512   1.1971 1.127668 1.683135 
1 1 1    4   13   15 o   10.428   0.5148  111.059   10.576  117.098   14.048  103.158   16.069   10.770   0.6522   10.086   0.7966 0.6846161 1.029515 
1 1 1    4   13   16 o   15.006   0.4255  225.224   12.718  245.922   19.076  208.662   17.063   15.620   0.6106   14.392   0.5928 1.228633 0.8510565 
1 1 1    4   13   17 o   4.9962   0.8192   24.712   8.9524   46.061   13.721   8.8887   11.813   6.6543   1.0310   3.3380   1.2734 3.316338 1.638420 
1 1 1    4   13   18 f   10.461   0.4842  108.172   9.8081  121.677   16.411  100.668   12.233   10.943   0.7499   9.9796   0.6129 0.9629908 0.9684837 
1 1 1    4   13   19 o   6.1407   0.8512   42.450   9.9892   26.070   15.113   55.158   13.312   4.9275   1.4418   7.3540   0.9050 -2.426574 1.702350 
1 1 1    4   13   20 o   4.4146   1.7039   15.032   21.318   0.0000   0.0000   15.032   21.318  ?   ?    4.4146   1.7039      ?      ? 
1 1 1    4   13   21 o   5.2329   1.2040   27.258   13.048   41.400   25.789   22.392   15.128   5.9324   1.9116   4.5334   1.4644 1.399077 2.408070 
1 1 1    4   13   22 o   4.0745   1.7069   11.983   23.383   0.0000   0.0000   11.983   23.383  ?   ?    4.0745   1.7069      ?      ? 
1 1 1    4   13   24 o   3.5835   1.1586  -6.0200   18.637 -10.0000   26.813  -2.3000   25.923   3.4980   1.6193   3.6690   1.6576 -0.1710427 2.317289 
1 1 1    4   13   25 o   4.6920   1.2748   27.507   16.426   28.067   20.159   26.400   28.333   4.7014   1.6866   4.6826   1.9119 0.1881981E-01 2.549531 
1 1 1    4   13   26 o   4.0472   1.1618   16.012   14.484   11.400   24.673   18.438   17.891   3.9965   1.7166   4.0978   1.5661 -0.1013405 2.323648 
1 1 1    4   14    0 o   7.7364   1.4737   66.440   20.399   0.0000   0.0000   66.440   20.399   7.7364   1.4737   7.7364   1.4737 -0.000000 0.000000 
1 1 1    4   14    1 o   24.676   1.0180  608.691   36.649  637.824   92.794  603.307   39.892   24.864   1.8660   24.488   0.8145 0.3757534 2.036033 
1 1 1    4   14    2 o   48.758   1.2138  2410.44  118.368   0.0000   0.0000  2410.44  118.368  ?   ?    48.758   1.2138      ?      ? 
1 1 1    4   14    3 o   22.060   0.5901  496.763   25.189  463.102   40.401  518.168   32.217   21.418   0.9432   22.702   0.7096 -1.284199 1.180274 
1 1 1    4   14    4 o   50.985   0.9818  2665.85   99.002  2691.73  131.059  2631.46  151.087   51.366   1.2757   50.604   1.4928 0.7627182 1.963690 
1 1 1    4   14    5 o   29.039   0.6812  850.028   37.025  843.269   44.965  864.260   65.249   28.923   0.7773   29.156   1.1190 -0.2331734 1.362462 
1 1 1    4   14    6 o   19.955   0.4521  404.047   17.568  386.981   27.931  415.218   22.598   19.587   0.7130   20.323   0.5560 -0.7364902 0.9041381 
1 1 1    4   14    7 o   26.058   0.4738  684.167   24.687  692.667   35.391  676.112   34.453   26.214   0.6750   25.902   0.6651 0.3121567 0.9476121 
1 1 1    4   14    8 o   4.7788   0.9880   24.108   9.1314   24.108   9.1314   0.0000   0.0000   4.7788   0.9880  ?   ?       ?      ? 
1 1 1    4   14    9 o   3.6048   0.8025   14.020   5.8131   5.0199   14.430   15.763   6.3513   3.3428   1.3646   3.8668   0.8449 -0.5240095 1.604993 
1 1 1    4   14   10 o   15.032   0.3934  228.423   11.762  219.540   17.379  235.931   15.977   14.754   0.5889   15.309   0.5218 -0.5547028 0.7868554 
1 1 1    4   14   11 o   6.7079   0.4902   45.473   6.5532   45.641   9.6916   45.331   8.8950   6.7164   0.7215   6.6995   0.6639 0.1686859E-01 0.9804329 
1 1 1    4   14   12 o   9.3881   0.4302   88.679   8.0558   86.343   10.940   91.446   11.907   9.2556   0.5910   9.5206   0.6253 -0.2650805 0.8603970 
1 1 1    4   14   13 o   4.9560   0.8279   26.285   7.8163   26.492   13.170   26.172   9.7114   4.9475   1.3103   4.9645   1.0124 -0.1697206E-01 1.655831 
1 1 1    4   14   14 o   19.441   0.4618  383.951   17.722  398.686   23.530  364.633   26.941   19.891   0.5915   18.990   0.7093 0.9002209 0.9235858 
1 1 1    4   14   15 o   5.5108   0.8768   35.288   9.3045   42.244   11.385   21.294   16.147   6.4441   0.8833   4.5775   1.5150 1.866548 1.753698 
1 1 1    4   14   16 o   4.4597   0.9408   21.909   7.9304   15.500   18.940   23.271   8.7328   4.2483   1.6143   4.6711   0.9666 -0.4228544 1.881589 
1 1 1    4   14   17 o   4.0412   0.9731   14.998   8.8420   19.990   16.028   12.815   10.601   4.4596   1.5099   3.6227   1.2279 0.8369074 1.946141 
1 1 1    4   14   18 o   4.2799   1.2551   0.3789   11.386   33.958   35.745  -3.4131   12.012   5.9452   2.2269   2.6147   1.1584 3.330489 2.510133 
1 1 1    4   14   19 o   6.2259   1.5396   38.558   25.036   69.983   37.918   14.272   33.334   7.5487   2.3022   4.9030   2.0447 2.645705 3.079126 
1 1 1    4   14   20 o   5.5193   1.2171   32.420   14.302   36.900   24.660   30.150   17.555   5.7890   1.8697   5.2496   1.5588 0.5394268 2.434287 
1 1 1    4   14   21 o   3.8429   1.1536   4.2054   14.859   1.2000   25.526   5.7456   18.273   4.0101   1.7343   3.6756   1.5217 0.3345766 2.307250 
1 1 1    4   14   22 o   4.9727   1.3984   23.654   16.045   22.369   17.238   31.990   43.895   4.4686   1.5638   5.4768   2.3188 -1.008229 2.796837 
1 1 1    4   14   23 o   4.7124   1.2104   23.818   14.818   33.746   22.611   16.343   19.619   5.2663   1.7932   4.1584   1.6263 1.107884 2.420879 
1 1 1    4   14   24 f   3.7733   1.1773   3.0231   18.428 -17.3563   27.470   19.700   24.850   3.2469   1.5449   4.2998   1.7769 -1.052899 2.354563 
1 1 1    4   14   25 o   4.0734   1.2767   14.009   14.440   14.815   15.041   4.5278   51.601   3.7040   1.4308   4.4428   2.1149 -0.7388048 2.553391 
1 1 1    4   15    0 o   20.630   0.7506  432.257   30.780  439.500   43.815  425.200   43.249   20.802   1.0594   20.457   1.0636 -0.000000 0.000000 
1 1 1    4   15    1 o   46.645   1.1373  2235.91   98.452  2317.40  176.562  2199.14  118.601   46.944   1.8805   46.345   1.2795 0.5993500 2.274572 
1 1 1    4   15    2 f   29.753   0.6345  914.618   32.093  861.300   64.792  931.952   36.943   29.066   1.1146   30.440   0.6068 -1.374123 1.269046 
1 1 1    4   15    3 o   19.123   0.5456  367.424   20.790  413.802   30.694  328.111   28.260   20.234   0.7585   18.011   0.7845 2.223112 1.091208 
1 1 1    4   15    4 o   13.176   0.6088  175.146   15.440  179.481   25.709  172.701   19.309   13.279   0.9681   13.074   0.7385 0.2050056 1.217597 
1 1 1    4   15    5 o   15.318   0.4546  236.753   13.538  233.826   21.811  238.587   17.266   15.229   0.7161   15.408   0.5603 -0.1785917 0.9092556 
1 1 1    4   15    6 o   25.954   0.4818  680.646   25.004  663.181   35.320  698.193   35.403   25.617   0.6894   26.291   0.6733 -0.6738758 0.9636191 
1 1 1    4   15    7 o   21.743   0.4582  476.198   19.599  469.450   25.429  486.071   30.759   21.573   0.5894   21.913   0.7019 -0.3391781 0.9164849 
1 1 1    4   15    8 o   14.868   0.3878  222.022   11.506  215.407   15.682  229.735   16.935   14.631   0.5359   15.105   0.5606 -0.4743166 0.7755300 
1 1 1    4   15    9 o   32.474   0.6129  1079.49   38.557  1050.04   62.341  1097.74   49.067   32.037   0.9730   32.910   0.7455 -0.8732147 1.225711 
1 1 1    4   15   10 o   15.230   0.3982  233.598   12.123  233.108   17.427  234.057   16.875   15.213   0.5728   15.247   0.5534 -0.3457355E-01 0.7964432 
1 1 1    4   15   11 o   6.8312   0.4856   47.153   6.6313   45.305   9.2335   49.122   9.5296   6.6927   0.6898   6.9696   0.6837 -0.2769194 0.9711990 
1 1 1    4   15   12 o   12.156   0.4643  150.939   11.153  135.335   16.537  163.960   15.106   11.562   0.7152   12.750   0.5924 -1.188769 0.9286600 
1 1 1    4   15   13 o   7.9794   0.5911   62.013   9.2373   80.973   14.907   50.194   11.769   8.9290   0.8348   7.0298   0.8371 1.899210 1.182184 
1 1 1    4   15   14 o   13.461   0.4870  180.854   12.116  188.945   22.004  177.333   14.515   13.648   0.8061   13.273   0.5468 0.3753977 0.9740586 
1 1 1    4   15   15 o   17.497   0.4778  309.230   16.464  303.494   21.404  317.541   25.765   17.319   0.6179   17.675   0.7288 -0.3559532 0.9555352 
1 1 1    4   15   16 f   8.8114   0.5267   80.209   8.8097   73.535   14.674   83.970   11.016   8.4993   0.8633   9.1235   0.6037 -0.6242723 1.053409 
1 1 1    4   15   17 o   11.120   0.8813   95.307   15.248  193.316   40.179   78.816   16.481   13.475   1.4909   8.7658   0.9401 4.708840 1.762549 
1 1 1    4   15   18 o   11.355   0.4723  128.313   10.411  142.419   17.263  120.251   13.051   11.816   0.7305   10.893   0.5991 0.9234705 0.9446963 
1 1 1    4   15   19 o   3.5417   1.0295   5.7039   10.869   3.9000   20.366   6.4223   12.852   3.7900   1.5906   3.2935   1.3075 0.4964507 2.059031 
1 1 1    4   15   20 o   5.0102   1.2720   24.618   16.286   20.900   23.062   28.315   23.000   4.7924   1.7899   5.2280   1.8076 -0.4355764 2.543913 
1 1 1    4   15   21 o   4.3027   1.0911   19.578   12.237   12.281   18.733   25.010   16.162   3.9238   1.5716   4.6817   1.5138 -0.7578576 2.182135 
1 1 1    4   15   22 o   6.5171   1.2092   54.053   16.144   38.994   21.016   75.734   25.217   5.4009   1.7241   7.6334   1.6959 -2.232454 2.418369 
1 1 1    4   15   23 o   4.9779   1.1758   31.770   16.037   47.614   20.072   3.8000   26.668   6.1274   1.6151   3.8284   1.7092 2.299028 2.351542 
1 1 1    4   15   24 o   5.2993   1.2787   34.879   15.297   53.200   27.708   26.846   18.347   6.0028   1.9845   4.5957   1.6130 1.407043 2.557309 
1 1 1    4   15   25 o   3.9857   1.1638   4.6041   12.386  -3.0951   13.752   37.700   28.512   2.6949   1.2133   5.2766   1.9864 -2.581730 2.327649 
1 1 1    4   16    0 o   40.799   0.9537  1698.74   77.482  1583.00  109.645  1814.20  109.507   39.377   1.3962   42.221   1.2996 -0.000000 0.000000 
1 1 1    4   16    1 o   43.865   0.8769  1983.95   72.590  1962.90  124.798  1994.71   89.239   43.483   1.4350   44.247   1.0084 -0.7643890 1.753894 
1 1 1    4   16    2 o   44.919   0.8406  2054.05   62.152  2124.40  133.970  2034.75   70.159   45.025   1.4877   44.812   0.7828 0.2131920 1.681104 
1 1 1    4   16    3 o   12.431   0.4386  153.691   10.533  165.499   17.585  147.083   13.154   12.783   0.6878   12.079   0.5445 0.7034473 0.8772765 
1 1 1    4   16    4 o   16.796   0.5621  289.944   17.094  279.300   31.480  294.395   20.356   16.514   0.9532   17.077   0.5960 -0.5635757 1.124145 
1 1 1    4   16    5 o   22.803   0.5116  524.584   22.994  530.930   35.758  520.109   30.026   22.900   0.7807   22.705   0.6612 0.1951523 1.023105 
1 1 1    4   16    6 o   33.509   0.5102  1136.99   34.155  1144.21   47.268  1129.11   49.408   33.630   0.7028   33.387   0.7399 0.2436485 1.020469 
1 1 1    4   16    7 f   26.344   0.5218  703.492   27.090  701.707   42.008  704.763   35.444   26.285   0.7991   26.402   0.6712 -0.1170292 1.043593 
1 1 1    4   16    8 o   22.324   0.4937  505.499   21.688  493.637   33.603  513.969   28.394   22.076   0.7611   22.571   0.6290 -0.4957790 0.9873605 
1 1 1    4   16    9 o   22.071   0.3918  490.663   17.285  469.789   24.418  511.629   24.472   21.597   0.5653   22.545   0.5427 -0.9475117 0.7836708 
1 1 1    4   16   10 o   11.936   0.3806  144.098   9.0548  133.148   12.976  154.492   12.641   11.488   0.5648   12.384   0.5104 -0.8966427 0.7612249 
1 1 1    4   16   11 o   30.006   0.4224  907.327   25.258  910.087   37.378  905.007   34.264   30.038   0.6222   29.974   0.5716 0.6394577E-01 0.8448515 
1 1 1    4   16   12 o   7.9383   0.8656   58.558   9.8387   78.448   25.757   55.160   10.646   8.4953   1.5739   7.3813   0.7211 1.113970 1.731246 
1 1 1    4   16   13 o   31.779   0.5072  1038.97   29.682  972.268   52.734  1069.90   35.911   30.951   0.8519   32.608   0.5507 -1.656839 1.014373 
1 1 1    4   16   14 o   4.2151   0.7961   18.827   6.9441   24.714   10.276   13.880   9.4202   4.7805   1.0980   3.6497   1.1532 1.130767 1.592272 
1 1 1    4   16   15 o   8.1240   0.5993   63.220   8.5028   75.409   17.440   59.419   9.7386   8.5769   1.0167   7.6710   0.6348 0.9059725 1.198583 
1 1 1    4   16   16 o   7.3479   0.6943   52.932   8.5839   60.616   18.401   50.794   9.7046   7.6190   1.2075   7.0767   0.6857 0.5422645 1.388639 
1 1 1    4   16   17 o   6.2682   0.8053   44.853   8.6896   35.050   16.059   48.911   10.333   5.6122   1.4274   6.9242   0.7462 -1.311982 1.610649 
1 1 1    4   16   18 o   4.6616   1.0477   22.305   11.308   28.781   15.374   14.674   16.689   5.1822   1.4345   4.1410   1.5274 1.041266 2.095422 
1 1 1    4   16   19 o   5.5408   1.1136   35.640   16.156  -7.1000   27.284   58.716   20.048   3.7984   1.7097   7.2832   1.4274 -3.484751 2.227248 
1 1 1    4   16   20 f   3.8658   1.1007   11.508   13.256   4.4292   17.988   19.921   19.611   3.4148   1.4662   4.3168   1.6421 -0.9019725 2.201396 
1 1 1    4   16   21 f   4.4729   1.1620   24.890   13.592   18.645   24.083   27.809   16.464   4.2412   1.7507   4.7046   1.5285 -0.4633207 2.324068 
1 1 1    4   16   22 o   4.7582   1.0746   21.726   15.803   50.344   20.067 -25.0000   25.642   6.4514   1.5701   3.0650   1.4676 3.386426 2.149246 
1 1 1    4   16   23 o   4.5274   1.2901   20.616   16.118   35.000   31.651   15.579   18.729   5.1065   2.0437   3.9484   1.5749 1.158139 2.580153 
1 1 1    4   16   24 o   5.6234   1.6260   39.957   22.607   86.618   58.017   31.604   24.547   6.3761   2.6808   4.8707   1.8409 1.505431 3.252054 
1 1 1    4   17    0 f   10.495   0.8267  113.000   17.105   0.0000   0.0000  113.000   17.105   10.495   0.8267   10.495   0.8267 -0.000000 0.000000 
1 1 1    4   17    1 o   17.829   0.4743  323.139   16.313  313.547   26.651  328.885   20.629   17.591   0.7575   18.067   0.5709 -0.4764919 0.9485790 
1 1 1    4   17    2 o   25.504   0.6100  662.212   31.110  646.811   43.906  677.741   44.087   25.202   0.8711   25.807   0.8542 -0.6044769 1.220006 
1 1 1    4   17    3 o   9.8595   0.5305   98.131   10.283   96.127   13.309  101.100   16.196   9.7471   0.6827   9.9720   0.8121 -0.2248716 1.060926 
1 1 1    4   17    4 o   21.693   0.5014  476.435   20.900  475.983   34.721  476.692   26.173   21.649   0.8019   21.738   0.6020 -0.8906364E-01 1.002744 
1 1 1    4   17    5 o   3.3509   0.6928   11.008   4.9447   15.668   7.8270   7.9123   6.3788   3.8443   1.0063   2.8575   0.9525 0.9867835 1.385580 
1 1 1    4   17    6 o   12.763   0.4842  162.591   12.121  174.535   19.401  154.944   15.524   13.132   0.7387   12.394   0.6263 0.7381525 0.9684241 
1 1 1    4   17    7 o   23.743   0.5109  571.756   23.247  565.466   38.762  575.290   29.052   23.600   0.8212   23.885   0.6082 -0.2854271 1.021894 
1 1 1    4   17    8 o   15.942   0.3809  256.462   12.132  244.199   17.246  268.475   17.070   15.561   0.5541   16.323   0.5229 -0.7626925 0.7618698 
1 1 1    4   17    9 o   23.671   0.4992  579.997   22.109  528.196   37.848  606.829   27.239   22.797   0.8301   24.545   0.5549 -1.747187 0.9984797 
1 1 1    4   17   10 o   15.661   0.7998  246.206   18.656  261.232   46.083  243.260   20.403   15.799   1.4584   15.524   0.6572 0.2752132 1.599651 
1 1 1    4   17   11 o   15.793   0.5054  250.343   15.831  268.638   24.304  236.863   20.863   16.281   0.7464   15.305   0.6816 0.9763718 1.010766 
1 1 1    4   17   12 o   5.5270   1.0333   32.106   11.002   0.0000   0.0000   32.106   11.002  ?   ?    5.5270   1.0333      ?      ? 
1 1 1    4   17   13 o   10.472   0.6517  116.430   13.126   82.763   18.899  147.802   18.244   8.9136   1.0601   12.030   0.7583 -3.116258 1.303402 
1 1 1    4   17   14 o   9.6738   0.4946   95.692   9.4553   87.325   14.116  102.502   12.734   9.2754   0.7609   10.072   0.6322 -0.7968197 0.9892492 
1 1 1    4   17   15 o   7.0904   0.6151   50.225   8.6283   59.954   13.411   43.353   11.271   7.6630   0.8750   6.5179   0.8646 1.145133 1.230140 
1 1 1    4   17   16 o   4.7373   1.0531   24.476   11.006   22.408   17.823   25.751   13.993   4.6365   1.5919   4.8380   1.3790 -0.2014980 2.106154 
1 1 1    4   17   17 o   5.6811   1.3232   23.437   11.473   52.266   37.611   20.479   12.048   6.9521   2.3127   4.4101   1.2864 2.542007 2.646408 
1 1 1    4   17   18 o   5.2806   2.1863   21.753   37.722   0.0000   0.0000   21.753   37.722  ?   ?    5.2806   2.1863      ?      ? 
1 1 1    4   17   19 o   6.7810   1.0158   48.178   12.029   68.700   24.045   41.327   13.892   7.5071   1.6468   6.0550   1.1896 1.452112 2.031512 
1 1 1    4   17   20 o   5.5817   1.2038   33.221   14.126   63.600   26.141   20.690   16.789   6.9131   1.8529   4.2502   1.5373 2.662930 2.407645 
1 1 1    4   17   21 o   4.4630   1.2125   19.629   14.694   24.975   24.665   16.687   18.295   4.7950   1.8374   4.1310   1.5826 0.6640191 2.424985 
1 1 1    4   17   22 o   5.3357   1.1141   35.339   13.250   51.077   19.791   22.553   17.839   6.3404   1.5692   4.3310   1.5819 2.009343 2.228154 
1 1 1    4   17   23 o   3.4489   1.4770   7.7563   18.172   7.7563   18.172   0.0000   0.0000   3.4489   1.4770  ?   ?       ?      ? 
1 1 1    4   17   24 o   7.8584   1.4311   88.569   22.913   98.355   29.545   73.800   36.296   8.7850   1.7431   6.9318   2.2703 1.853169 2.862258 
1 1 1    4   18    0 o   55.019   1.9295  3388.93  155.674  3447.30  171.904  3122.88  367.016   57.957   1.4852   52.082   3.5617 -0.000000 0.000000 
1 1 1    4   18    1 o   10.260   0.4276  105.697   8.4710  107.755   13.988  104.505   10.645   10.328   0.6772   10.192   0.5222 0.1362257 0.8551319 
1 1 1    4   18    2 f   22.094   0.4797  483.055   19.327  517.662   36.149  469.203   22.870   22.593   0.8000   21.594   0.5295 0.9987392 0.9593953 
1 1 1    4   18    3 o   18.998   0.5280  361.837   18.802  375.600   33.210  355.344   22.810   19.222   0.8639   18.774   0.6075 0.4479675 1.056092 
1 1 1    4   18    4 o   17.321   0.5278  303.924   18.193  265.365   25.335  344.980   26.142   16.176   0.7831   18.467   0.7078 -2.291252 1.055581 
1 1 1    4   18    5 o   23.410   0.8976  559.235   26.249  586.739   79.140  555.835   27.825   23.353   1.6945   23.467   0.5928 -0.1147842 1.795173 
1 1 1    4   18    6 o   30.276   0.5342  946.188   31.173  869.586   50.206  994.245   39.766   29.194   0.8599   31.359   0.6340 -2.165323 1.068373 
1 1 1    4   18    7 o   23.233   0.4532  544.841   21.057  554.395   29.789  535.300   29.770   23.438   0.6355   23.027   0.6464 0.4108028 0.9064652 
1 1 1    4   18    8 o   25.861   0.4680  679.679   23.686  652.331   37.161  698.390   30.738   25.392   0.7317   26.329   0.5837 -0.9366798 0.9360517 
1 1 1    4   18    9 o   22.546   0.8229  452.287   24.579  631.426   74.327  430.292   26.044   24.449   1.5200   20.644   0.6308 3.805349 1.645740 
1 1 1    4   18   10 o   19.381   0.4588  379.751   16.607  376.345   29.214  381.378   20.186   19.287   0.7573   19.475   0.5182 -0.1886578 0.9176893 
1 1 1    4   18   11 f   20.763   0.5427  438.572   22.328  430.707   33.784  444.672   29.752   20.575   0.8210   20.951   0.7100 -0.3762550 1.085463 
1 1 1    4   18   12 o   9.6263   0.4984   85.195   8.4705  112.831   17.431   76.652   9.6917   10.531   0.8276   8.7212   0.5556 1.810284 0.9967965 
1 1 1    4   18   13 o   7.3350   0.4962   51.857   7.0404   65.838   11.966   44.455   8.7068   8.0461   0.7436   6.6238   0.6572 1.422369 0.9924268 
1 1 1    4   18   14 f   11.999   0.9038  154.852   12.092  142.821   40.045  156.059   12.685   11.544   1.7344   12.454   0.5093 -0.9094944 1.807598 
1 1 1    4   18   15 o   7.1794   0.6872   55.245   9.3307   42.304   13.544   66.935   12.873   6.2743   1.1204   8.0846   0.7961 -1.810364 1.374477 
1 1 1    4   18   16 o   4.7543   0.9338   23.811   9.2938   29.365   13.502   18.809   12.812   5.2337   1.2966   4.2748   1.3441 0.9589024 1.867553 
1 1 1    4   18   17 o   4.0058   0.9087   15.811   9.5588  -0.4778   14.784   27.512   12.530   3.0211   1.3132   4.9905   1.2563 -1.969356 1.817335 
1 1 1    4   18   18 o   5.1926   0.9062   30.694   9.1341   31.782   14.996   30.052   11.517   5.2096   1.4064   5.1757   1.1431 0.3385067E-01 1.812397 
1 1 1    4   18   19 o   4.3557   1.0707   21.624   11.499   26.189   16.638   17.449   15.912   4.6777   1.5373   4.0337   1.4907 0.6439700 2.141377 
1 1 1    4   18   21 o   4.5746   1.7774   26.217   23.315   0.0000   0.0000   26.217   23.315  ?   ?    4.5746   1.7774      ?      ? 
1 1 1    4   18   22 o   4.3956   1.3489   20.753   18.596 -12.3037   59.615   24.316   19.573   4.3936   2.1363   4.3975   1.6477 -0.3895283E-02 2.697877 
1 1 1    4   18   23 o   4.6530   1.1830   26.468   13.589   22.279   25.575   28.116   16.040   4.5172   1.8268   4.7888   1.5037 -0.2716103 2.366037 
1 1 1    4   19    0 o   38.777   1.3467  1618.30   75.745  1635.60   83.094  1533.24  184.224   40.116   1.0372   37.437   2.4856 -0.000000 0.000000 
1 1 1    4   19    1 o   12.171   0.5411  152.771   12.920  135.300   19.570  166.269   17.201   11.524   0.8491   12.819   0.6709 -1.295636 1.082180 
1 1 1    4   19    2 f   28.073   0.6609  796.658   37.106   0.0000   0.0000  796.658   37.106  ?   ?    28.073   0.6609      ?      ? 
1 1 1    4   19    3 o   5.8636   1.0131   37.114   11.868   29.726   16.335   45.376   17.273   5.2438   1.4884   6.4834   1.3748 -1.239614 2.026124 
1 1 1    4   19    4 o   27.242   0.5597  747.277   30.496   0.0000   0.0000  747.277   30.496  ?   ?    27.242   0.5597      ?      ? 
1 1 1    4   19    5 o   18.834   0.5966  340.019   19.260  400.369   40.526  322.410   21.891   19.784   1.0242   17.883   0.6121 1.901325 1.193139 
1 1 1    4   19    6 o   22.304   0.4837  501.613   20.514  507.444   34.982  498.557   25.327   22.365   0.7821   22.243   0.5693 0.1217937 0.9673449 
1 1 1    4   19    7 o   23.507   0.3932  555.876   18.470  537.771   25.502  575.851   26.787   23.106   0.5518   23.908   0.5602 -0.8014946 0.7863561 
1 1 1    4   19    8 o   25.354   0.5473  651.178   27.706  635.935   40.051  665.165   38.368   25.059   0.7991   25.649   0.7479 -0.5893726 1.094548 
1 1 1    4   19    9 o   8.7760   0.4946   77.278   8.6375   67.583   11.700   88.891   12.805   8.1734   0.7158   9.3786   0.6827 -1.205218 0.9891146 
1 1 1    4   19   10 o   22.621   0.5402  521.896   24.391  495.196   34.952  547.242   34.054   22.041   0.7929   23.202   0.7339 -1.160896 1.080376 
1 1 1    4   19   11 o   20.042   0.4611  408.821   17.942  418.298   22.937  393.880   28.799   20.370   0.5630   19.713   0.7305 0.6572514 0.9222375 
1 1 1    4   19   12 o   19.351   0.4460  379.647   17.067  380.277   22.532  378.798   26.142   19.389   0.5810   19.312   0.6768 0.7698059E-01 0.8920231 
1 1 1    4   19   13 f   4.2501   0.8624   17.902   7.2411   23.484   13.218   15.508   8.6555   4.6741   1.3429   3.8261   1.0825 0.8479548 1.724859 
1 1 1    4   19   14 f   9.4984   0.6303   95.014   11.313   84.406   18.803  101.033   14.163   9.0277   1.0414   9.9691   0.7103 -0.9414549 1.260594 
1 1 1    4   19   15 o   7.8907   1.0908   51.159   12.556   94.689   34.292   44.420   13.493   9.1973   1.9260   6.5841   1.0247 2.613145 2.181583 
1 1 1    4   19   16 o   11.069   0.9102  126.122   20.150   0.0000   0.0000  126.122   20.150  ?   ?    11.069   0.9102      ?      ? 
1 1 1    4   19   17 f   6.7955   0.9714   53.322   12.460   52.858   20.749   53.584   15.583   6.5790   1.5937   7.0119   1.1112 -0.4328785 1.942867 
1 1 1    4   19   18 o   6.7136   0.8309   53.073   10.299   39.944   16.227   61.929   13.328   5.7824   1.4147   7.6448   0.8717 -1.862381 1.661700 
1 1 1    4   19   19 o   3.9517   1.0659   10.013   12.301  -1.9682   15.788   28.520   19.622   2.9827   1.3244   4.9208   1.6705 -1.938040 2.131839 
1 1 1    4   19   20 o   4.8525   1.1865   30.778   14.052   28.285   20.049   33.186   19.702   4.6880   1.6820   5.0170   1.6741 -0.3289819 2.373086 
1 1 1    4   19   21 f   4.1965   1.1570   12.046   13.112   42.100   25.569   1.3234   15.273   5.4061   1.9037   2.9870   1.3156 2.419152 2.314044 
1 1 1    4   19   22 o   4.7822   1.3422   27.208   19.277   34.578   27.819   20.401   26.736   5.1159   1.9535   4.4485   1.8411 0.6674623 2.684363 
1 1 1    4   20    0 o   26.643   1.8426  748.557   97.105   0.0000   0.0000  748.557   97.105   26.643   1.8426   26.643   1.8426 -0.000000 0.000000 
1 1 1    4   20    1 o   24.530   0.5524  606.182   27.098   0.0000   0.0000  606.182   27.098  ?   ?    24.530   0.5524      ?      ? 
1 1 1    4   20    2 o   22.163   0.9388  556.169   25.501  455.040   73.493  570.011   27.190   20.546   1.7885   23.780   0.5717 -3.234364 1.877637 
1 1 1    4   20    3 o   38.948   0.5132  1536.49   38.922  1533.66   62.562  1538.27   49.713   38.863   0.8049   39.033   0.6368 -0.1693764 1.026350 
1 1 1    4   20    4 o   36.663   1.2335  1485.17   46.799  1367.19  166.077  1495.34   48.776   34.828   2.3842   38.497   0.6335 -3.669224 2.466962 
1 1 1    4   20    5 o   27.142   1.2597  759.539   68.380  759.539   68.380   0.0000   0.0000   27.142   1.2597  ?   ?       ?      ? 
1 1 1    4   20    6 o   26.058   0.5456  686.941   28.422  661.710   39.984  712.712   40.410   25.571   0.7818   26.546   0.7611 -0.9753857 1.091134 
1 1 1    4   20    7 o   40.223   0.4152  1639.90   33.343  1594.54   48.185  1681.58   46.185   39.672   0.6073   40.775   0.5663 -1.102905 0.8303968 
1 1 1    4   20    8 o   21.507   0.4505  473.992   18.351  447.175   30.980  488.488   22.777   20.993   0.7379   22.022   0.5171 -1.029758 0.9010658 
1 1 1    4   20    9 o   6.5803   0.6579   42.721   8.4779   52.061   13.819   37.084   10.736   7.1311   0.9689   6.0295   0.8903 1.101623 1.315818 
1 1 1    4   20   10 o   15.885   0.4510  257.655   12.892  252.050   24.093  259.904   15.261   15.713   0.7666   16.057   0.4752 -0.3440952 0.9019691 
1 1 1    4   20   11 o   19.406   0.4512  379.043   17.467  364.902   23.720  395.795   25.817   19.016   0.6237   19.796   0.6521 -0.7802410 0.9023368 
1 1 1    4   20   12 o   7.0740   0.9456   56.299   12.662   64.673   16.527   44.401   19.700   7.8826   1.0483   6.2654   1.5741 1.617195 1.891278 
1 1 1    4   20   13 f   15.993   0.5045  257.620   15.541  255.711   19.483  260.959   25.766   15.933   0.6114   16.053   0.8025 -0.1204481 1.008910 
1 1 1    4   20   14 o   12.173   0.5093  152.076   12.261  161.573   16.500  140.367   18.321   12.620   0.6537   11.727   0.7812 0.8931618 1.018638 
1 1 1    4   20   15 o   6.5140   0.8457   49.842   10.132   26.802   15.811   65.893   13.197   4.9829   1.4793   8.0452   0.8202 -3.062340 1.691470 
1 1 1    4   20   16 o   3.7313   1.5260   10.100   18.087   0.0000   0.0000   10.100   18.087  ?   ?    3.7313   1.5260      ?      ? 
1 1 1    4   20   17 o   4.3253   1.6429   21.300   19.613   0.0000   0.0000   21.300   19.613  ?   ?    4.3253   1.6429      ?      ? 
1 1 1    4   20   18 f   4.8041   1.2317   27.928   16.100   36.769   17.029 -46.5572   49.427   5.5757   1.4960   4.0325   1.9571 1.543211 2.463383 
1 1 1    4   20   19 o   6.2574   1.0724   52.880   13.757   35.210   23.213   62.445   17.079   5.0812   1.8112   7.4336   1.1488 -2.352423 2.144808 
1 1 1    4   20   20 o   4.7304   1.3401   29.032   19.397   33.107   26.336   24.200   28.676   4.9213   1.8954   4.5396   1.8951 0.3817158 2.680272 
1 1 1    4   20   21 o   7.1757   0.9505   64.689   12.651   43.003   19.888   79.430   16.396   5.7803   1.6428   8.5711   0.9565 -2.790776 1.900973 
1 1 1    4   21    2 o   20.608   0.5272  465.001   19.726  339.900   33.121  533.766   24.556   18.212   0.9093   23.005   0.5337 -4.793541 1.054369 
1 1 1    4   21    3 o   15.838   0.4387  257.619   13.251  243.321   22.043  265.710   16.583   15.454   0.7132   16.222   0.5111 -0.7686024 0.8774313 
1 1 1    4   21    4 o   8.9439   0.5782   82.364   10.154   84.909   13.293   78.800   15.734   9.1317   0.7279   8.7561   0.8985 0.3755817 1.156303 
1 1 1    4   21    5 o   23.564   0.4958  582.535   21.175  511.600   37.960  614.576   25.512   22.419   0.8466   24.709   0.5163 -2.289623 0.9916036 
1 1 1    4   21    6 o   6.8703   0.4813   47.999   6.5734   42.890   9.4326   52.822   9.1656   6.5078   0.7247   7.2328   0.6336 -0.7250471 0.9626356 
1 1 1    4   21    7 o   14.013   0.5543  210.934   13.975  173.200   24.806  228.478   16.915   12.983   0.9554   15.044   0.5622 -2.061220 1.108511 
1 1 1    4   21    8 o   16.350   0.4881  271.569   15.838  270.987   23.892  272.025   21.154   16.319   0.7321   16.381   0.6457 -0.6276512E-01 0.9761181 
1 1 1    4   21    9 o   7.6415   0.6785   59.771   10.343   55.049   14.659   64.451   14.596   7.3335   0.9995   7.9494   0.9180 -0.6159058 1.357095 
1 1 1    4   21   10 o   15.829   0.8313  250.865   19.846  282.493   48.718  244.572   21.731   16.157   1.5077   15.502   0.7009 0.6550322 1.662646 
1 1 1    4   21   11 o   10.719   0.6553  117.641   14.006  123.753   19.445  111.050   20.192   11.019   0.8823   10.418   0.9690 0.6010170 1.310535 
1 1 1    4   21   12 o   13.045   0.6252  176.403   15.414  163.500   25.972  183.418   19.151   12.628   1.0284   13.462   0.7113 -0.8341112 1.250388 
1 1 1    4   21   13 o   7.3145   0.8447   58.104   10.512   56.100   20.252   58.843   12.299   7.0630   1.4810   7.5661   0.8128 -0.5031848 1.689349 
1 1 1    4   21   14 o   8.4113   0.5749   73.591   9.5068   66.011   14.349   79.522   12.692   7.9963   0.8972   8.8262   0.7190 -0.8299441 1.149784 
1 1 1    4   21   15 o   5.5506   1.2168   39.179   14.405   20.080   33.079   43.648   16.002   4.8944   2.0386   6.2067   1.3291 -1.312280 2.433635 
1 1 1    4   21   16 o   10.505   0.5350  115.854   11.176  134.390   16.500  100.143   15.191   11.295   0.7304   9.7145   0.7819 1.580669 1.069959 
1 1 1    4   21   17 o   2.2739   1.0826 -14.7192   13.532   0.0000   0.0000 -14.7192   13.532  ?   ?    2.2739   1.0826      ?      ? 
1 1 1    4   21   18 o   6.2834   1.2779   54.997   16.816   51.600   27.786   56.961   21.123   5.9170   1.9880   6.6499   1.6063 -0.7329149 2.555852 
1 1 1    4   21   19 o   4.3604   1.4037   11.842   22.464   29.332   49.182   7.2309   25.252   4.9341   2.2503   3.7867   1.6785 1.147395 2.807366 
1 1 1    4   21   20 o   3.5875   1.5309   7.5726   19.395   7.5726   19.395   0.0000   0.0000   3.5875   1.5309  ?   ?       ?      ? 
1 1 1    4   22    0 o   24.233   1.7059  619.024   81.735   0.0000   0.0000  619.024   81.735   24.233   1.7059   24.233   1.7059 -0.000000 0.000000 
1 1 1    4   22    2 o   36.310   1.2305  1507.34   38.544  1339.33  162.820  1517.31   39.671   33.817   2.4074   38.803   0.5112 -4.986244 2.461042 
1 1 1    4   22    3 o   8.4953   0.8954   74.100   15.213   0.0000   0.0000   74.100   15.213  ?   ?    8.4953   0.8954      ?      ? 
1 1 1    4   22    4 o   52.691   1.7751  3311.26   51.555  3319.24  338.361  3311.07   52.164   48.050   3.5210   57.333   0.4549 -9.283112 3.550218 
1 1 1    4   22    5 o   10.728   0.7287  111.577   11.234  129.140   29.588  108.618   12.143   11.085   1.3346   10.371   0.5854 0.7134857 1.457372 
1 1 1    4   22    6 o   32.563   1.0731  1146.27   33.786  1079.87  130.418  1151.05   34.980   31.305   2.0830   33.821   0.5171 -2.516092 2.146258 
1 1 1    4   22    7 o   22.356   0.4004  507.862   17.787  468.597   26.002  542.397   24.386   21.524   0.6040   23.189   0.5258 -1.664854 0.8008258 
1 1 1    4   22    8 o   34.371   0.5373  1207.17   36.924  1168.29   52.038  1246.60   52.401   33.804   0.7697   34.938   0.7499 -1.133972 1.074606 
1 1 1    4   22    9 o   11.830   0.8783  139.614   14.546  137.700   15.684  151.385   38.895   11.680   0.6714   11.981   1.6232 -0.3005981 1.756611 
1 1 1    4   22   10 o   24.071   0.4587  584.441   19.018  586.817   38.322  583.665   21.906   24.043   0.7969   24.100   0.4545 -0.5716705E-01 0.9174355 
1 1 1    4   22   11 o   12.608   0.4325  162.014   10.875  152.465   15.643  170.947   15.128   12.238   0.6391   12.978   0.5828 -0.7398481 0.8649538 
1 1 1    4   22   12 o   8.1809   0.8961   68.400   14.662   0.0000   0.0000   68.400   14.662  ?   ?    8.1809   0.8961      ?      ? 
1 1 1    4   22   13 o   4.8834   1.6457   28.500   19.040   28.500   19.040   0.0000   0.0000   4.8834   1.6457  ?   ?       ?      ? 
1 1 1    4   22   14 o   5.7187   1.1010   41.902   13.705   25.200   21.480   53.371   17.799   4.6669   1.7305   6.7705   1.3617 -2.103674 2.202009 
1 1 1    4   22   15 o   4.4010   1.2822   17.042   14.221   24.903   37.047   15.684   15.401   4.9193   2.1079   3.8828   1.4603 1.036495 2.564313 
1 1 1    4   22   16 o   4.4023   1.1708   17.908   14.549   35.000   22.427   5.4876   19.118   5.2702   1.7860   3.5345   1.5144 1.735648 2.341601 
1 1 1    4   22   17 o   4.8101   1.1169   29.337   12.592   33.519   17.022   24.282   18.715   5.1541   1.5360   4.4661   1.6220 0.6880555 2.233817 
1 1 1    4   22   18 o   4.4432   1.2513   24.421   15.375   25.999   17.127   17.869   34.894   4.4997   1.5596   4.3868   1.9570 0.1128912 2.502500 
1 1 1    4   22   19 o   4.7581   1.4374   27.510   14.832   0.0000   0.0000   27.510   14.832  ?   ?    4.7581   1.4374      ?      ? 
1 1 1    4   23    0 o   21.406   1.6156  482.797   68.262   0.0000   0.0000  482.797   68.262   21.406   1.6156   21.406   1.6156 -0.000000 0.000000 
1 1 1    4   23    1 o   26.610   0.5131  721.174   27.192  646.200   38.482  795.936   38.428   25.203   0.7635   28.017   0.6858 -2.814150 1.026249 
1 1 1    4   23    2 o   25.122   0.9704  703.320   33.453  617.843   85.886  718.608   36.322   23.635   1.8169   26.609   0.6825 -2.973385 1.940870 
1 1 1    4   23    3 o   24.274   0.8754  592.364   24.306  657.018   81.643  586.077   25.460   24.457   1.6691   24.090   0.5284 0.3666458 1.750762 
1 1 1    4   23    4 o   12.669   0.7745  170.027   15.779  163.689   34.325  171.725   17.767   12.348   1.3898   12.989   0.6839 -0.6409655 1.549004 
1 1 1    4   23    5 o   20.465   1.6236  454.548   66.453  454.548   66.453   0.0000   0.0000   20.465   1.6236  ?   ?       ?      ? 
1 1 1    4   23    6 o   7.6502   0.6997   59.104   10.706   0.0000   0.0000   59.104   10.706  ?   ?    7.6502   0.6997      ?      ? 
1 1 1    4   23    7 o   39.004   1.1730  1440.84   53.124  1404.77   55.565  1824.59  181.221   37.272   0.7454   40.735   2.2244 -3.462330 2.345966 
1 1 1    4   23    8 f   8.7965   0.5381   76.168   8.9646   87.338   15.829   70.893   10.877   9.2323   0.8573   8.3606   0.6505 0.8716536 1.076132 
1 1 1    4   23    9 o   19.490   0.4033  386.646   15.632  345.756   22.348  425.823   21.875   18.460   0.6053   20.519   0.5330 -2.059462 0.8065380 
1 1 1    4   23   10 o   9.3721   0.6601   88.938   12.373   0.0000   0.0000   88.938   12.373  ?   ?    9.3721   0.6601      ?      ? 
1 1 1    4   23   11 o   4.0988   1.3767   18.959   13.324   0.0000   0.0000   18.959   13.324  ?   ?    4.0988   1.3767      ?      ? 
1 1 1    4   23   12 o   11.613   0.5991  133.320   11.913  156.800   24.987  126.412   13.553   12.114   1.0313   11.111   0.6099 1.003002 1.198148 
1 1 1    4   23   13 o   8.4361   2.3551  115.950   41.255  115.950   41.255   0.0000   0.0000   8.4361   2.3551  ?   ?       ?      ? 
1 1 1    4   23   14 o   4.7757   1.0672   24.495   10.870   34.429   19.168   19.785   13.197   5.3466   1.6380   4.2048   1.3686 1.141866 2.134485 
1 1 1    4   23   15 o   4.8545   1.2985   12.298   15.663  -3.0499   17.584   71.263   34.465   2.9985   1.3590   6.7104   2.2130 -3.711858 2.596959 
1 1 1    4   23   16 f   5.9427   1.5008   54.802   22.335   58.100   24.851   40.947   50.940   6.5268   1.8299   5.3586   2.3792 1.168189 3.001503 
1 1 1    4   23   17 o   3.8170   1.5276   15.178   17.682   15.178   17.682   0.0000   0.0000   3.8170   1.5276  ?   ?       ?      ? 
1 1 1    4   23   18 o   6.5729   0.9256   53.312   11.047   41.193   19.240   59.271   13.492   5.7023   1.6142   7.4436   0.9063 -1.741382 1.851213 
1 1 1    4   24    1 o   23.768   0.7612  571.500   36.182   0.0000   0.0000  571.500   36.182  ?   ?    23.768   0.7612      ?      ? 
1 1 1    4   24    2 o   60.932   0.4641  3730.55   56.562   0.0000   0.0000  3730.55   56.562  ?   ?    60.932   0.4641      ?      ? 
1 1 1    4   24    3 o   21.748   0.6054  458.882   20.550  520.547   48.728  445.542   22.664   22.469   1.0843   21.027   0.5389 1.441938 1.210864 
1 1 1    4   24    4 o   56.229   1.8691  3878.12   77.163  3717.88  372.376  3885.31   78.875   50.547   3.6835   61.912   0.6370 -11.36569 3.738161 
1 1 1    4   24    5 o   13.036   0.5630  172.263   14.528  159.049   18.971  191.000   22.591   12.455   0.7616   13.618   0.8295 -1.162587 1.126078 
1 1 1    4   24    6 o   33.718   0.7925  1162.70   53.442   0.0000   0.0000  1162.70   53.442  ?   ?    33.718   0.7925      ?      ? 
1 1 1    4   24    7 f   3.9053   1.1347   6.6190   13.683   3.7403   17.002   11.910   23.050   3.4810   1.4567   4.3296   1.7401 -0.8485367 2.269344 
1 1 1    4   24    8 f   13.384   0.5776  199.550   13.121  158.300   25.094  215.072   15.393   12.218   1.0269   14.549   0.5290 -2.330997 1.155175 
1 1 1    4   24    9 o   4.9377   1.0878   26.975   10.452   0.0000   0.0000   26.975   10.452  ?   ?    4.9377   1.0878      ?      ? 
1 1 1    4   24   10 o   9.5692   0.6163   94.864   10.471  100.200   20.264   92.920   12.230   9.6380   1.0512   9.5004   0.6437 0.1376076 1.232638 
1 1 1    4   24   11 o   6.7184   0.6788   48.729   9.0661   55.699   13.723   43.331   12.077   7.1389   0.9611   6.2979   0.9588 0.8409882 1.357601 
1 1 1    4   24   12 o   12.714   0.4579  167.612   11.434  156.122   17.556  176.076   15.068   12.297   0.7139   13.132   0.5737 -0.8356123 0.9158347 
1 1 1    4   24   13 o   4.6952   0.8957   26.808   9.1067   15.800   13.871   35.147   12.073   3.8257   1.3953   5.5647   1.1235 -1.739044 1.791375 
1 1 1    4   24   14 o   12.087   0.4622  149.637   10.408  157.935   18.618  145.866   12.553   12.247   0.7601   11.927   0.5262 0.3200083 0.9244715 
1 1 1    4   24   15 o   4.2481   1.0470   22.205   10.872   22.818   14.200   21.335   16.900   4.3023   1.4206   4.1939   1.5385 0.1084056 2.094043 
1 1 1    4   24   16 o   4.4744   1.0953   19.580   12.555   6.2962   15.861   41.865   20.544   3.3020   1.3957   5.6469   1.6885 -2.344933 2.190646 
1 1 1    4   24   17 o   4.5876   1.4311   13.101   15.394   10.186   16.070   45.573   53.626   3.5520   1.4439   5.6231   2.4712 -2.071152 2.862117 
1 1 1    4   25    1 o   40.884   0.4898  1682.78   40.051   0.0000   0.0000  1682.78   40.051  ?   ?    40.884   0.4898      ?      ? 
1 1 1    4   25    2 o   18.207   0.5347  334.459   19.470   0.0000   0.0000  334.459   19.470  ?   ?    18.207   0.5347      ?      ? 
1 1 1    4   25    3 o   29.688   0.5133  891.301   30.479   0.0000   0.0000  891.301   30.479  ?   ?    29.688   0.5133      ?      ? 
1 1 1    4   25    4 o   15.420   0.8244  248.200   25.425   0.0000   0.0000  248.200   25.425  ?   ?    15.420   0.8244      ?      ? 
1 1 1    4   25    5 o   10.712   0.8622  118.170   16.982  149.908   32.161  105.900   19.997   11.479   1.4009   9.9442   1.0054 1.534788 1.724347 
1 1 1    4   25    6 f   18.727   0.5385  356.496   20.168   0.0000   0.0000  356.496   20.168  ?   ?    18.727   0.5385      ?      ? 
1 1 1    4   25    7 o   9.4446   0.7455   92.640   14.083   0.0000   0.0000   92.640   14.083  ?   ?    9.4446   0.7455      ?      ? 
1 1 1    4   25    8 o   8.0601   0.8729   80.139   12.217   58.400   20.549   92.025   15.195   6.8180   1.5430   9.3021   0.8167 -2.484113 1.745798 
1 1 1    4   25    9 o   9.6321   0.6062  102.220   10.185   89.188   19.179  107.339   12.020   9.0446   1.0603   10.220   0.5881 -1.174931 1.212452 
1 1 1    4   25   10 o   9.0683   0.7498   85.224   13.598   0.0000   0.0000   85.224   13.598  ?   ?    9.0683   0.7498      ?      ? 
1 1 1    4   25   11 o   12.859   0.5533  172.680   13.348  178.670   23.418  169.797   16.245   12.910   0.9070   12.807   0.6342 0.1030760 1.106697 
1 1 1    4   25   12 o   6.2772   1.4250   48.062   17.480   0.0000   0.0000   48.062   17.480  ?   ?    6.2772   1.4250      ?      ? 
1 1 1    4   25   13 o   10.936   0.7500  132.969   16.199  133.290   24.843  132.732   21.365   10.856   1.1442   11.015   0.9699 -0.1581726 1.499908 
1 1 1    4   25   14 o   4.1064   1.0379   13.799   9.5573   36.762   20.281   7.2439   10.836   5.2210   1.6964   2.9919   1.1964 2.229112 2.075855 
1 1 1    4   25   15 o   4.5468   1.0682   25.931   11.483   14.701   22.290   29.988   13.397   4.0683   1.6822   5.0253   1.3170 -0.9570565 2.136450 
1 1 1    4   26    0 o   9.9775   1.6507  115.852   30.229   0.0000   0.0000  115.852   30.229   9.9775   1.6507   9.9775   1.6507 -0.000000 0.000000 
1 1 1    4   26    1 o   19.259   1.7090  453.072   65.828   0.0000   0.0000  453.072   65.828  ?   ?    19.259   1.7090      ?      ? 
1 1 1    4   26    2 o   9.6124   0.9808   99.600   18.855   0.0000   0.0000   99.600   18.855  ?   ?    9.6124   0.9808      ?      ? 
1 1 1    4   26    3 o   6.9191   0.9405   57.498   9.2396   53.546   23.067   58.253   10.084   6.3567   1.7562   7.4815   0.6739 -1.124807 1.881020 
1 1 1    4   26    4 o   5.3107   1.2370   33.500   12.895   0.0000   0.0000   33.500   12.895  ?   ?    5.3107   1.2370      ?      ? 
1 1 1    4   26    5 o   5.6116   1.9839   45.081   27.794   0.0000   0.0000   45.081   27.794  ?   ?    5.6116   1.9839      ?      ? 
1 1 1    4   26    6 f   21.923   0.6815  495.586   29.880   0.0000   0.0000  495.586   29.880  ?   ?    21.923   0.6815      ?      ? 
1 1 1    4   26    8 o   22.902   0.5682  568.705   24.925  474.300   39.181  632.884   32.305   21.064   0.9300   24.740   0.6529 -3.676088 1.136310 
1 1 1    4   26    9 f   10.991   0.5891  134.844   11.669  113.624   20.610  144.855   14.156   10.155   1.0148   11.828   0.5984 -1.673087 1.178102 
1 1 1    4   26   10 o   9.0513   1.0153   89.600   18.379   0.0000   0.0000   89.600   18.379  ?   ?    9.0513   1.0153      ?      ? 
1 1 1    4   26   11 o   10.300   0.6822  119.151   13.374  103.802   21.529  128.795   17.065   9.5855   1.1230   11.014   0.7747 -1.428346 1.364310 
1 1 1    4   26   12 o   6.7075   0.9692   61.980   13.204   24.648   20.594   88.038   17.206   4.4437   1.6846   8.9713   0.9589 -4.527583 1.938404 
1 1 1    4   26   13 o   6.5278   0.9973   48.363   12.221   62.701   20.804   40.809   15.102   7.1772   1.4977   5.8785   1.3171 1.298701 1.994525 
1 1 1    4   27    0 o   6.0965   2.1331   53.447   23.551   0.0000   0.0000   53.447   23.551   6.0965   2.1331   6.0965   2.1331 -0.000000 0.000000 
1 1 1    4   27    1 o   17.697   1.6231  370.883   57.450   0.0000   0.0000  370.883   57.450  ?   ?    17.697   1.6231      ?      ? 
1 1 1    4   27    2 o   19.603   0.6534  396.141   25.618   0.0000   0.0000  396.141   25.618  ?   ?    19.603   0.6534      ?      ? 
1 1 1    4   27    3 o   10.933   0.8826  132.385   17.148  137.605   32.672  130.400   20.145   10.801   1.5125   11.065   0.9103 -0.2642345 1.765288 
1 1 1    4   27    4 f   22.461   0.9264  551.876   22.881  611.642   77.654  546.194   23.944   21.827   1.7789   23.094   0.5184 -1.267107 1.852854 
1 1 1    4   27    5 o   6.6674   1.0617   49.389   14.157   0.0000   0.0000   49.389   14.157  ?   ?    6.6674   1.0617      ?      ? 
1 1 1    4   27    6 o   17.168   0.7302  309.494   25.073   0.0000   0.0000  309.494   25.073  ?   ?    17.168   0.7302      ?      ? 
1 1 1    4   27    7 o   5.4041   1.1963   36.395   12.876   41.242   27.804   35.071   14.528   5.4145   1.9753   5.3938   1.3499 0.2065086E-01 2.392531 
1 1 1    4   27    8 o   6.1515   1.1914   44.163   14.128   0.0000   0.0000   44.163   14.128  ?   ?    6.1515   1.1914      ?      ? 
1 1 1    4   27    9 o   3.9673   1.8436   1.3780   35.251   0.0000   0.0000   1.3780   35.251  ?   ?    3.9673   1.8436      ?      ? 
1 1 1    4   27   10 o   3.8720   1.8378 -14.3707   38.420   0.0000   0.0000 -14.3707   38.420  ?   ?    3.8720   1.8378      ?      ? 
1 1 1    4   27   11 o   6.9104   1.2622   55.245   16.801   0.0000   0.0000   55.245   16.801  ?   ?    6.9104   1.2622      ?      ? 
1 1 1    4   28    0 o   8.1303   2.0699   87.799   29.100   0.0000   0.0000   87.799   29.100   8.1303   2.0699   8.1303   2.0699 -0.000000 0.000000 
1 1 1    4   28    1 o   5.9450   1.4666   44.000   17.330   0.0000   0.0000   44.000   17.330  ?   ?    5.9450   1.4666      ?      ? 
1 1 1    4   28    2 o   9.4030   0.7616   93.459   14.322   0.0000   0.0000   93.459   14.322  ?   ?    9.4030   0.7616      ?      ? 
1 1 1    4   28    3 o   5.4313   1.9958   43.801   28.457   0.0000   0.0000   43.801   28.457  ?   ?    5.4313   1.9958      ?      ? 
1 1 1    4   28    4 o   7.4489   1.1337   63.100   16.890   0.0000   0.0000   63.100   16.890  ?   ?    7.4489   1.1337      ?      ? 
1 1 1    4   28    5 o   10.804   1.0661  145.561   17.136  139.573   37.575  147.133   19.255   9.8983   1.9674   11.710   0.8222 -1.811660 2.132272 
1 1 1    4   28    6 o   7.4534   1.7124   73.292   24.989   0.0000   0.0000   73.292   24.989  ?   ?    7.4534   1.7124      ?      ? 
1 1 1    4   28    7 o   9.3153   0.8869   79.980   13.489  137.605   32.244   67.757   14.850   10.702   1.5065   7.9286   0.9365 2.773412 1.773829 
1 1 1    4   28    8 o   7.3083   1.1508   57.054   11.798   81.893   33.348   53.500   12.613   7.5368   2.1222   7.0799   0.8908 0.4568853 2.301562 
1 1 1    4   29    0 f   1.9371   1.3373 -10.5320   17.415   0.0000   0.0000 -10.5320   17.415   1.9371   1.3373   1.9371   1.3373 -0.000000 0.000000 
1 1 1    4   29    1 o   3.5378   1.3624   12.042   13.605   0.0000   0.0000   12.042   13.605  ?   ?    3.5378   1.3624      ?      ? 
1 1 1    4   29    3 o   16.333   0.6661  276.773   21.759   0.0000   0.0000  276.773   21.759  ?   ?    16.333   0.6661      ?      ? 
1 1 1    4   29    4 o   20.599   0.9163  484.617   21.758  474.923   68.148  485.718   22.960   19.412   1.7553   21.785   0.5270 -2.372770 1.832683 
1 1 1    5    0    2 o   48.777   1.3247  2393.14  128.737  2303.58  181.747  2483.31  182.378   47.852   1.9059   49.702   1.8404 -0.000000 0.000000 
1 1 1    5    0    4 o   23.065   0.7770  536.285   35.552  486.192   49.911  587.881   50.654   21.957   1.1437   24.174   1.0522 -0.000000 0.000000 
1 1 1    5    0    5 o   15.243   0.7334  235.758   22.110  242.400   31.134  229.000   31.403   15.467   1.0166   15.019   1.0575 -0.000000 0.000000 
1 1 1    5    0    6 o   73.280   2.7035  5183.85  342.178  5976.15  701.507  4936.49  391.970   76.577   4.6189   69.984   2.8107 -0.000000 0.000000 
1 1 1    5    0    7 o   4.1043   0.7000   19.550   4.9759   15.983   6.8466   23.545   7.2443   3.5852   1.0932   4.6235   0.8747 -0.000000 0.000000 
1 1 1    5    0    8 o   42.285   1.6606  1717.82  121.091  1630.75  138.570  1999.11  249.066   40.235   1.7293   44.335   2.8355 -0.000000 0.000000 
1 1 1    5    0    9 o   36.305   1.5611  1336.26   95.598  1338.74  195.149  1335.47  109.656   36.190   2.7320   36.421   1.5113 -0.000000 0.000000 
1 1 1    5    0   10 o  136.298   3.5849 18969.71  974.033 18628.05  1377.10 19311.77  1377.89  135.039   5.1155  137.556   5.0237 -0.000000 0.000000 
1 1 1    5    0   11 o   26.986   0.8387  733.639   45.064  723.430   63.518  743.985   63.944   26.795   1.1906   27.177   1.1815 -0.000000 0.000000 
1 1 1    5    0   12 o   51.282   1.3639  2662.22  139.416  2608.93  196.900  2715.79  197.429   50.759   1.9460   51.804   1.9114 -0.000000 0.000000 
1 1 1    5    0   13 o   6.8321   0.7317   50.374   9.1685   54.656   12.592   45.543   13.376   7.2130   0.9127   6.4511   1.1440 -0.000000 0.000000 
1 1 1    5    0   14 o   20.173   0.7622  410.167   29.845  400.846   38.133  424.900   47.945   19.906   0.9630   20.441   1.1818 -0.000000 0.000000 
1 1 1    5    0   15 o   12.533   0.5939  159.874   14.689  156.978   19.948  163.306   21.711   12.416   0.8113   12.650   0.8675 -0.000000 0.000000 
1 1 1    5    0   16 o   6.4538   0.9378   47.843   10.410   35.908   14.472   60.640   14.986   5.3771   1.5514   7.5305   1.0542 -0.000000 0.000000 
1 1 1    5    0   17 o   4.7283   1.2333   35.528   12.323   12.599   26.808   41.670   13.876   3.4313   2.0872   6.0253   1.3144 -0.000000 0.000000 
1 1 1    5    0   18 o   6.0084   1.1228   44.827   11.742   53.926   16.204   34.767   17.039   6.9610   1.2957   5.0558   1.8341 -0.000000 0.000000 
1 1 1    5    0   19 o   3.9945   1.2110   24.978   14.051   37.630   15.818 -22.3435   30.592   5.4435   1.6630   2.5454   1.7609 -0.000000 0.000000 
1 1 1    5    0   20 o   3.5753   2.2421   9.8430   33.280   0.0000   0.0000   9.8430   33.280   3.5753   2.2421   3.5753   2.2421 -0.000000 0.000000 
1 1 1    5    0   21 f   2.7614   1.7435   4.4000   20.514   0.0000   0.0000   4.4000   20.514   2.7614   1.7435   2.7614   1.7435 -0.000000 0.000000 
1 1 1    5    0   22 o   2.3034   1.6232 -31.7928   29.592   0.0000   0.0000 -31.7928   29.592   2.3034   1.6232   2.3034   1.6232 -0.000000 0.000000 
1 1 1    5    0   23 o   3.6101   1.5449   15.392   19.305   11.812   36.331   16.800   22.788   3.7330   2.3417   3.4872   2.0158 -0.000000 0.000000 
1 1 1    5    0   24 o   3.3544   1.9770   13.900   22.628   0.0000   0.0000   13.900   22.628   3.3544   1.9770   3.3544   1.9770 -0.000000 0.000000 
1 1 1    5    0   25 o   2.8491   1.3824 -17.7857   23.963 -22.0482   41.160 -15.6000   29.474   3.0695   2.1028   2.6286   1.7950 -0.000000 0.000000 
1 1 1    5    0   26 o   9.0684   2.0002  102.100   31.734   0.0000   0.0000  102.100   31.734   9.0684   2.0002   9.0684   2.0002 -0.000000 0.000000 
1 1 1    5    0   27 o   5.1514   1.8621   37.778   17.596   37.778   17.596   0.0000   0.0000   5.1514   1.8621   5.1514   1.8621 -0.000000 0.000000 
1 1 1    5    0   28 o   3.4517   1.9857   20.427   21.950   20.427   21.950   0.0000   0.0000   3.4517   1.9857   3.4517   1.9857 -0.000000 0.000000 
1 1 1    5    0   29 f   4.6572   1.5411   38.093   16.371   40.473   19.495   32.400   30.153   5.1614   1.9912   4.1529   2.3526 -0.000000 0.000000 
1 1 1    5    1    0 f   71.949   3.4605  5298.13  491.852  5622.89  695.735  4973.65  695.433   74.238   4.7299   69.661   5.0526 -0.000000 0.000000 
1 1 1    5    1    1 f  112.342   3.4552 12836.25  776.209 12968.30  1109.81 12709.80  1086.03  112.896   4.9152  111.788   4.8576 1.108482 6.910474 
1 1 1    5    1    2 o   60.195   1.1620  3630.15  139.537  3634.42  190.763  3625.24  204.636   60.237   1.5834   60.153   1.7010 0.8365250E-01 2.323902 
1 1 1    5    1    3 o   70.712   1.3022  5008.98  184.134  4981.97  258.003  5037.01  262.875   70.519   1.8293   70.905   1.8537 -0.3867340 2.604351 
1 1 1    5    1    4 f   93.104   1.8523  8726.61  340.830  8853.59  450.618  8556.84  521.025   93.929   2.3987   92.279   2.8231 1.649818 3.704568 
1 1 1    5    1    5 o   99.494   1.8711  9958.28  371.551  9887.59  542.260 10020.83  510.118   99.143   2.7347   99.846   2.5545 -0.7033157 3.742254 
1 1 1    5    1    6 o   55.346   1.0560  3068.66  116.891  3082.46  165.617  3054.96  165.002   55.470   1.4928   55.222   1.4940 0.2480354 2.112004 
1 1 1    5    1    7 o   21.633   0.4995  468.223   21.605  481.350   30.791  455.490   30.324   21.932   0.7020   21.334   0.7107 0.5974407 0.9989125 
1 1 1    5    1    8 o   9.9550   0.4864   98.962   9.5955   97.711   12.703  100.624   14.643   9.8823   0.6427   10.028   0.7301 -0.1454611 0.9727083 
1 1 1    5    1    9 o   12.268   0.5435  150.739   13.204  149.930   20.112  151.352   17.503   12.239   0.8217   12.298   0.7116 -0.5937576E-01 1.086996 
1 1 1    5    1   10 o   7.5707   0.4586   56.781   6.8521   54.071   8.9023   60.720   10.733   7.3516   0.6055   7.7899   0.6889 -0.4383335 0.9171653 
1 1 1    5    1   11 o   31.135   0.7549  971.968   46.643  973.413   70.497  970.843   62.205   31.150   1.1316   31.120   0.9994 0.3035736E-01 1.509732 
1 1 1    5    1   12 f   39.140   0.8860  1537.92   67.669  1521.20   86.462  1564.35  108.711   38.896   1.1115   39.385   1.3801 -0.4894600 1.772011 
1 1 1    5    1   13 o   13.798   0.4817  192.320   13.050  197.579   17.043  184.866   20.290   14.033   0.6072   13.562   0.7480 0.4706182 0.9634959 
1 1 1    5    1   14 o   17.467   0.4454  306.014   15.549  290.278   21.620  322.873   22.377   17.001   0.6358   17.932   0.6240 -0.9305534 0.8908418 
1 1 1    5    1   15 o   10.866   0.4299  118.863   9.3423  119.009   13.288  118.720   13.137   10.872   0.6111   10.860   0.6049 0.1248455E-01 0.8598122 
1 1 1    5    1   16 o   8.8096   0.4975   77.582   8.6970   86.622   13.366   70.943   11.453   9.2460   0.7228   8.3732   0.6839 0.8727961 0.9950749 
1 1 1    5    1   17 o   8.7899   0.4869   78.641   8.5014   69.483   12.174   87.358   11.877   8.2803   0.7351   9.2996   0.6386 -1.019273 0.9737486 
1 1 1    5    1   18 f   6.8067   0.7172   44.996   9.3135   55.441   16.367   39.994   11.326   7.3457   1.1140   6.2677   0.9035 1.078000 1.434377 
1 1 1    5    1   19 o   6.0995   0.9917   41.554   10.218   43.270   11.478   35.000   22.433   6.5165   0.8807   5.6825   1.7773 0.8339806 1.983494 
1 1 1    5    1   20 o   3.6162   0.9553   10.780   9.4026   14.575   11.768   4.0811   15.635   3.8426   1.2938   3.3899   1.4059 0.4527140 1.910595 
1 1 1    5    1   21 o   4.1898   1.2573   2.0832   16.575   17.520   31.677  -3.7368   19.450   5.0306   2.0335   3.3489   1.4793 1.681742 2.514680 
1 1 1    5    1   22 o   3.7164   1.0841   0.3829   11.308  -5.3581   12.806   20.700   24.092   2.6076   1.1728   4.8253   1.8238 -2.217719 2.168298 
1 1 1    5    1   23 o   3.6709   1.0508   6.0840   11.987   13.974   18.609   0.4895   15.671   4.1558   1.5951   3.1861   1.3682 0.9696789 2.101555 
1 1 1    5    1   24 o   6.1307   1.0724   40.781   13.077   40.516   18.487   41.047   18.501   6.1104   1.5192   6.1509   1.5141 -0.4051352E-01 2.144885 
1 1 1    5    1   25 o   3.8195   1.1404   2.9639   15.270   10.597   20.385  -6.7947   23.049   4.0930   1.6394   3.5460   1.5856 0.5470815 2.280787 
1 1 1    5    1   26 o   3.4685   1.0804   1.9938   14.128   4.6031   17.342  -3.1547   24.361   3.3856   1.4462   3.5514   1.6054 -0.1658216 2.160798 
1 1 1    5    1   27 o   5.1010   1.5049   23.969   18.758   22.733   19.918   33.663   55.784   4.5333   1.6691   5.6687   2.5046 -1.135379 3.009806 
1 1 1    5    1   28 o   4.8254   0.9700   29.538   11.881   3.7507   18.954   46.231   15.249   3.3741   1.4763   6.2766   1.2586 -2.902517 1.939978 
1 1 1    5    1   29 o   7.7421   1.7122   55.445   16.348   48.129   16.821  180.028   69.412   6.3575   1.3638   9.1268   3.1411 -2.769230 3.424389 
1 1 1    5    2    2 o   70.236   1.3437  4941.23  187.995  4921.95  254.449  4964.40  278.970   70.091   1.8151   70.380   1.9819 -0.2890778 2.687474 
1 1 1    5    2    3 o   66.910   1.2812  4477.82  170.498  4551.84  255.827  4418.68  228.691   67.400   1.8978   66.419   1.7216 0.9815521 2.562335 
1 1 1    5    2    4 o   64.322   1.4636  4109.48  176.718  4266.54  311.547  4034.97  214.578   65.187   2.3896   63.457   1.6907 1.730022 2.927263 
1 1 1    5    2    5 o   32.941   0.7306  1087.54   47.122  1078.31   74.537  1093.68   60.817   32.822   1.1355   33.060   0.9198 -0.2385330 1.461272 
1 1 1    5    2    6 o   75.445   1.5737  5717.36  237.336  5797.02  341.844  5643.22  329.768   75.948   2.2505   74.942   2.2002 1.006004 3.147311 
1 1 1    5    2    7 o   7.1537   0.6392   62.066   6.9531   72.210   8.1556   35.070   13.304   8.4963   0.4800   5.8111   1.1849 2.685179 1.278404 
1 1 1    5    2    8 o   10.648   0.4655  113.212   9.8977  104.679   13.685  122.571   14.332   10.228   0.6690   11.068   0.6475 -0.8398380 0.9310428 
1 1 1    5    2    9 f   43.809   1.0790  1948.45   90.096  1848.10  150.443  2004.56  112.502   42.896   1.7536   44.722   1.2578 -1.826279 2.158030 
1 1 1    5    2   10 o   37.172   0.8581  1386.37   62.418  1375.63   98.909  1393.47   80.463   37.045   1.3350   37.300   1.0786 -0.2551193 1.716271 
1 1 1    5    2   11 o   71.201   1.5590  5121.30  219.199  5056.07  287.247  5212.24  339.174   70.727   2.0307   71.675   2.3660 -0.9479294 3.117979 
1 1 1    5    2   12 o   5.3494   0.7144   27.459   6.5945   25.531   7.5887   33.405   13.326   5.0459   0.7520   5.6528   1.2149 -0.6068835 1.428803 
1 1 1    5    2   13 o   18.008   0.4383  325.388   15.785  325.103   22.277  325.675   22.369   18.001   0.6188   18.016   0.6208 -0.1563454E-01 0.8765129 
1 1 1    5    2   14 o   16.535   0.4313  274.509   14.262  269.520   20.046  279.622   20.294   16.383   0.6118   16.687   0.6081 -0.3046284 0.8625870 
1 1 1    5    2   15 o   8.2942   0.4721   69.382   7.8305   67.934   11.054   70.839   11.094   8.2068   0.6735   8.3817   0.6618 -0.1748762 0.9442230 
1 1 1    5    2   16 o   2.9030   0.8186   3.8935   7.2389   8.7639   10.963   0.1287   9.6388   3.2871   1.2329   2.5189   1.0771 0.7682922 1.637129 
1 1 1    5    2   17 o   3.2177   0.8547   7.9712   7.8879  -7.3000   15.390   13.412   9.1862   2.8197   1.2752   3.6157   1.1383 -0.7960825 1.709391 
1 1 1    5    2   18 o   4.0940   0.8118   16.557   8.1069   30.036   11.159   1.4949   11.797   5.3204   1.0855   2.8677   1.2075 2.452629 1.623660 
1 1 1    5    2   19 o   4.1428   0.8678   18.066   7.6999   18.551   11.059   17.610   10.727   4.1925   1.2353   4.0931   1.2192 0.9933090E-01 1.735630 
1 1 1    5    2   20 o   4.1209   1.2307   5.1612   12.989   3.6375   14.090   13.780   33.512   3.2240   1.3356   5.0178   2.0675 -1.793744 2.461435 
1 1 1    5    2   21 o   4.8332   1.1992   24.276   14.291   17.278   24.245   28.002   17.691   4.6100   1.8065   5.0564   1.5777 -0.4464188 2.398493 
1 1 1    5    2   22 o   2.7072   1.2628 -14.1383   16.796 -14.1383   16.796   0.0000   0.0000   2.7072   1.2628  ?   ?       ?      ? 
1 1 1    5    2   23 o   4.2113   1.0676   12.080   12.620   30.731   18.853  -3.0620   16.987   5.2840   1.6254   3.1386   1.3846 2.145400 2.135251 
1 1 1    5    2   25 o   5.1246   1.8499   26.000   24.291   26.000   24.291   0.0000   0.0000   5.1246   1.8499  ?   ?       ?      ? 
1 1 1    5    2   26 o   4.4727   1.4025   10.400   16.099   33.958   50.500   7.7355   16.985   5.4437   2.3951   3.5018   1.4599 1.941854 2.804918 
1 1 1    5    2   27 o   5.7785   1.2762   33.179   14.700   67.500   30.312   22.626   16.808   7.1018   2.0316   4.4551   1.5450 2.646713 2.552322 
1 1 1    5    2   28 o   5.4552   1.2904   41.353   16.708   44.905   21.551   36.000   26.453   5.7907   1.7289   5.1196   1.9161 0.6710997 2.580755 
1 1 1    5    2   29 o   4.6797   1.1202   26.268   13.496   11.926   19.863   38.566   18.393   3.8281   1.5859   5.5313   1.5826 -1.703185 2.240428 
1 1 1    5    3    0 o   20.236   1.2678  419.586   50.342  437.323   71.234  401.888   71.154   20.684   1.7508   19.787   1.8342 -0.000000 0.000000 
1 1 1    5    3    2 o   24.464   0.5680  599.793   27.692  613.283   37.863  584.278   40.606   24.761   0.7646   24.167   0.8401 0.5934105 1.135945 
1 1 1    5    3    3 o   63.075   1.2021  3978.04  150.753  4055.89  226.778  3916.40  201.795   63.622   1.7822   62.529   1.6136 1.092266 2.404186 
1 1 1    5    3    4 o   26.830   0.6768  715.417   35.896  751.895   55.718  689.533   46.935   27.409   1.0164   26.251   0.8940 1.158808 1.353616 
1 1 1    5    3    5 o   73.634   1.4085  5442.49  207.237  5292.07  296.862  5585.47  289.434   72.635   2.0435   74.633   1.9391 -1.997772 2.817068 
1 1 1    5    3    6 o   39.436   0.8167  1555.18   64.123  1531.21   86.338  1584.67   95.759   39.101   1.1040   39.772   1.2039 -0.6709862 1.633463 
1 1 1    5    3    7 o   55.454   1.0443  3075.40  115.649  3218.01  169.280  2950.57  158.370   56.655   1.4939   54.253   1.4595 2.402122 2.088573 
1 1 1    5    3    8 o   18.458   0.7540  333.585   26.951  371.778   45.032  312.270   33.641   19.259   1.1691   17.657   0.9526 1.601444 1.508092 
1 1 1    5    3    9 o   38.609   0.8909  1500.38   67.615  1459.29  105.078  1529.42   88.332   38.147   1.3773   39.071   1.1304 -0.9238777 1.781788 
1 1 1    5    3   10 o   17.864   0.4717  318.972   16.842  309.151   23.298  329.721   24.374   17.577   0.6628   18.152   0.6714 -0.5751553 0.9434182 
1 1 1    5    3   11 o   30.524   0.7293  922.554   43.132  888.206   54.157  982.128   71.323   29.767   0.9097   31.280   1.1401 -1.512924 1.458524 
1 1 1    5    3   12 o   14.051   0.5141  197.346   14.359  192.197   19.158  203.946   21.689   13.844   0.6919   14.257   0.7606 -0.4128122 1.028246 
1 1 1    5    3   13 o   14.592   0.4772  214.353   13.625  210.730   21.535  216.771   17.593   14.483   0.7435   14.701   0.5984 -0.2181072 0.9543452 
1 1 1    5    3   14 o   8.4488   0.4650   71.608   7.8243   70.103   10.545   73.451   11.671   8.3520   0.6313   8.5455   0.6829 -0.1934881 0.9299688 
1 1 1    5    3   15 o   7.9706   0.4632   64.069   7.3824   65.405   10.400   62.713   10.481   8.0552   0.6456   7.8859   0.6645 0.1693931 0.9264663 
1 1 1    5    3   16 o   9.3032   0.5434   90.583   9.7976  104.950   13.105   72.378   14.752   10.187   0.6432   8.4195   0.8761 1.767429 1.086863 
1 1 1    5    3   17 o   4.1733   0.8964   17.651   8.3924   11.362   11.521   24.761   12.250   3.5506   1.2749   4.7961   1.2605 -1.245472 1.792850 
1 1 1    5    3   18 f   4.3318   0.8695   19.427   7.9078   24.605   11.979   15.428   10.528   4.7887   1.2407   3.8748   1.2184 0.9139483 1.738922 
1 1 1    5    3   19 o   3.8449   1.1461   3.3534   12.461   1.3008   13.975   11.319   27.531   3.0851   1.3074   4.6046   1.8829 -1.519556 2.292299 
1 1 1    5    3   20 f   5.8246   1.5992   37.121   19.198   37.121   19.198   0.0000   0.0000   5.8246   1.5992  ?   ?       ?      ? 
1 1 1    5    3   21 o   3.4550   1.0063   3.1005   10.669  -2.0062   12.897   14.171   18.989   2.7611   1.2127   4.1489   1.6062 -1.387816 2.012624 
1 1 1    5    3   22 o   3.7625   1.1073   6.7911   12.113   7.0010   13.831   6.1000   25.094   3.3768   1.3512   4.1483   1.7546 -0.7715242 2.214594 
1 1 1    5    3   23 o   4.7139   1.2265   20.124   15.250   13.020   20.083   29.800   23.438   4.1570   1.6394   5.2708   1.8246 -1.113720 2.452946 
1 1 1    5    3   24 o   4.2432   1.1459   12.165   14.783   25.154   19.054  -7.4769   23.431   4.9280   1.6463   3.5584   1.5944 1.369668 2.291828 
1 1 1    5    3   25 o   5.8430   1.5581   35.900   22.452   37.949   25.245   28.151   49.103   5.7737   1.8935   5.9124   2.4750 -0.1386104 3.116221 
1 1 1    5    3   26 f   5.5843   1.5738   39.180   18.332   0.0000   0.0000   39.180   18.332  ?   ?    5.5843   1.5738      ?      ? 
1 1 1    5    3   27 o   3.5637   1.1525  -6.1756   18.266 -10.4043   24.415  -0.8000   27.528   3.3268   1.5419   3.8006   1.7134 -0.4737661 2.305042 
1 1 1    5    3   28 o   4.0914   1.2685   1.9614   21.826 -30.4000   30.797   34.616   30.936   3.1741   1.5415   5.0088   2.0149 -1.834755 2.536938 
1 1 1    5    3   29 o   5.4618   1.1326   38.384   16.658   64.217   21.501  -0.4000   26.345   7.2374   1.5331   3.6861   1.6677 3.551335 2.265280 
1 1 1    5    4    0 o   42.791   1.4459  1849.62  122.767  1910.90  169.454  1781.93  178.107   43.558   1.9541   42.023   2.1317 -0.000000 0.000000 
1 1 1    5    4    1 o   53.211   1.2415  2819.02  126.770  2899.48  212.962  2774.86  157.767   53.782   1.9799   52.640   1.4985 1.141365 2.483036 
1 1 1    5    4    2 o   25.037   0.5701  627.717   28.470  635.554   39.004  618.779   41.653   25.205   0.7737   24.869   0.8374 0.3357677 1.140169 
1 1 1    5    4    3 o  129.831   2.9124 17199.97  742.958 17759.05  973.881 16421.57  1149.14  132.549   3.6737  127.112   4.5202 5.437500 5.824752 
1 1 1    5    4    4 o   50.055   0.9459  2508.74   94.686  2483.95  133.888  2533.55  133.926   49.807   1.3441   50.302   1.3312 -0.4954224 1.891722 
1 1 1    5    4    5 o   23.186   0.6084  537.307   27.653  541.598   43.769  534.455   35.674   23.261   0.9408   23.111   0.7718 0.1503353 1.216881 
1 1 1    5    4    6 o   20.858   0.6126  429.157   25.123  403.150   32.269  469.181   40.031   20.069   0.8039   21.647   0.9246 -1.578032 1.225242 
1 1 1    5    4    7 o   40.965   0.8113  1681.01   66.467  1680.17   94.126  1681.85   93.871   40.954   1.1492   40.975   1.1455 -0.2071381E-01 1.622546 
1 1 1    5    4    8 o   13.509   0.5250  181.679   13.290  185.418   23.422  179.904   16.141   13.610   0.8605   13.409   0.6018 0.2002640 1.050076 
1 1 1    5    4    9 o   15.341   0.4758  236.170   14.557  220.079   20.865  251.430   20.319   14.830   0.7035   15.852   0.6409 -1.022030 0.9516382 
1 1 1    5    4   10 o   25.034   0.6468  626.088   32.328  599.475   44.168  656.795   47.444   24.463   0.9028   25.604   0.9265 -1.141647 1.293571 
1 1 1    5    4   11 o   32.628   0.7699  1071.03   49.182  1078.15   63.506  1060.35   77.740   32.779   0.9687   32.478   1.1968 0.3012199 1.539745 
1 1 1    5    4   12 o   33.525   0.6384  1130.78   42.799  1122.95   60.063  1138.85   61.002   33.408   0.8989   33.642   0.9066 -0.2338982 1.276751 
1 1 1    5    4   13 o   6.4920   0.5805   47.413   6.5658   27.680   10.164   61.543   8.6010   5.1494   1.0230   7.8347   0.5489 -2.685323 1.160971 
1 1 1    5    4   14 o   12.790   0.4820  166.636   12.054  175.546   15.737  153.988   18.750   13.219   0.5953   12.362   0.7583 0.8561211 0.9640660 
1 1 1    5    4   15 o   2.7614   0.7284   4.7146   5.9355  -3.0901   9.0964   10.501   7.8327   2.2658   1.0057   3.2570   1.0539 -0.9912465 1.456781 
1 1 1    5    4   16 o   4.3708   0.8680   21.379   8.3377   27.817   10.396   9.7728   13.958   5.1266   1.0493   3.6150   1.3829 1.511657 1.735935 
1 1 1    5    4   17 o   4.6005   0.8642   20.849   7.7598   29.459   13.599   16.691   9.4492   5.2260   1.3050   3.9750   1.1333 1.250981 1.728427 
1 1 1    5    4   18 o   5.2122   1.1485   31.199   12.057   35.179   13.053   8.0712   31.467   5.7377   1.1770   4.6866   1.9726 1.051053 2.297062 
1 1 1    5    4   19 o   4.6762   0.9059   21.699   10.384   40.573   14.365   1.0467   15.027   6.1745   1.2065   3.1778   1.3516 2.996741 1.811750 
1 1 1    5    4   20 o   4.2290   0.9503   15.791   11.265 -11.0438   18.266   32.261   14.310   2.9851   1.3653   5.4730   1.3221 -2.487993 1.900511 
1 1 1    5    4   21 o   4.7614   0.9747   21.534   10.887   6.4666   14.520   40.879   16.453   3.4128   1.3778   6.1101   1.3791 -2.697270 1.949398 
1 1 1    5    4   22 o   4.4378   1.0991   18.793   13.233   30.096   16.900   0.8848   21.272   5.2129   1.5245   3.6628   1.5836 1.550126 2.198179 
1 1 1    5    4   23 o   3.6391   1.4936   6.9469   17.404   6.9469   17.404   0.0000   0.0000   3.6391   1.4936  ?   ?       ?      ? 
1 1 1    5    4   24 o   4.1194   1.0084   10.184   11.754  -7.3219   15.708   32.460   17.719   2.8328   1.2841   5.4060   1.5553 -2.573156 2.016875 
1 1 1    5    4   25 o   3.3862   1.0708  -4.0180   13.627  -8.5833   16.306   6.5561   24.815   2.7809   1.2785   3.9915   1.7181 -1.210605 2.141604 
1 1 1    5    4   26 o   4.6093   1.8622   26.100   26.547   26.100   26.547   0.0000   0.0000   4.6093   1.8622  ?   ?       ?      ? 
1 1 1    5    4   27 o   4.2140   1.2209   16.398   15.967   20.956   26.117   13.678   20.177   4.4859   1.8341   3.9422   1.6120 0.5436404 2.441787 
1 1 1    5    4   28 o   4.0740   1.0770   19.399   11.698   20.544   18.133   18.583   15.310   4.1617   1.5800   3.9864   1.4641 0.1753099 2.154031 
1 1 1    5    4   29 f   3.4037   1.4779   4.0700   18.686   0.0000   0.0000   4.0700   18.686  ?   ?    3.4037   1.4779      ?      ? 
1 1 1    5    5    0 o   76.731   2.8501  5930.99  436.014  5930.99  436.014   0.0000   0.0000   76.731   2.8501   76.731   2.8501 -0.000000 0.000000 
1 1 1    5    5    1 o   5.9736   0.5980   37.948   6.6031   28.794   10.216   44.515   8.6536   5.2764   1.0048   6.6709   0.6486 -1.394508 1.195964 
1 1 1    5    5    2 o   55.273   1.1747  3063.78  129.365  3031.85  190.933  3090.89  175.890   55.001   1.7357   55.544   1.5833 -0.5433044 2.349405 
1 1 1    5    5    3 o   60.053   1.2252  3613.19  147.125  3699.79  210.223  3530.06  205.975   60.758   1.7300   59.347   1.7353 1.410492 2.450361 
1 1 1    5    5    4 o   90.081   1.8654  8145.55  327.529  8042.75  417.499  8310.07  528.167   89.418   2.3345   90.744   2.9102 -1.326347 3.730867 
1 1 1    5    5    5 o   41.688   0.8547  1744.14   71.000  1773.62   96.822  1709.85  104.428   42.074   1.1506   41.302   1.2642 0.7715530 1.709417 
1 1 1    5    5    6 o   36.170   0.7299  1309.79   52.798  1299.29   74.329  1320.48   75.012   36.024   1.0317   36.316   1.0328 -0.2925262 1.459769 
1 1 1    5    5    7 o   30.672   0.6771  936.535   41.150  902.788   54.172  982.572   63.271   30.026   0.9021   31.319   1.0101 -1.293182 1.354293 
1 1 1    5    5    8 o   40.075   0.7993  1608.34   64.047  1639.80   91.821  1578.54   89.381   40.456   1.1348   39.693   1.1259 0.7621803 1.598583 
1 1 1    5    5    9 o   20.184   0.5489  410.905   21.942  380.373   32.654  436.039   29.628   19.493   0.8376   20.874   0.7097 -1.380701 1.097810 
1 1 1    5    5   10 o   20.749   0.5027  426.403   20.617  402.502   26.867  460.631   32.152   20.051   0.6700   21.447   0.7496 -1.395872 1.005358 
1 1 1    5    5   11 o   28.059   0.6042  789.602   33.894  803.325   48.688  776.698   47.214   28.294   0.8604   27.823   0.8485 0.4715443 1.208367 
1 1 1    5    5   12 o   21.796   0.6133  478.049   26.727  491.454   38.305  465.332   37.309   22.094   0.8669   21.498   0.8677 0.5953293 1.226547 
1 1 1    5    5   13 o   18.827   0.4420  355.840   16.641  354.348   23.675  357.297   23.396   18.788   0.6301   18.867   0.6200 -0.7917595E-01 0.8839889 
1 1 1    5    5   14 o   10.511   0.4100  110.727   8.5932  123.706   12.499   99.093   11.833   11.095   0.5633   9.9274   0.5960 1.167861 0.8200498 
1 1 1    5    5   15 o   4.0787   1.0283   13.736   9.6653   11.446   11.323   19.883   18.552   3.5626   1.2655   4.5947   1.6212 -1.032085 2.056662 
1 1 1    5    5   16 o   7.3061   0.7237   57.704   9.1806   61.288   11.018   49.566   16.603   7.7868   0.7075   6.8254   1.2628 0.9613481 1.447479 
1 1 1    5    5   17 o   3.2303   0.8120   8.8861   6.8985   3.3179   10.173   13.626   9.3863   2.8081   1.1460   3.6526   1.1508 -0.8444579 1.624075 
1 1 1    5    5   18 o   4.2494   0.9884   16.030   10.367   5.6094   13.824   29.424   15.672   3.3069   1.3411   5.1920   1.4523 -1.885077 1.976801 
1 1 1    5    5   19 o   3.4629   0.9935   5.9472   10.778   11.351   12.902  -6.5299   19.605   3.6493   1.3434   3.2766   1.4640 0.3726542 1.986966 
1 1 1    5    5   20 f   3.7437   1.0061   10.670   10.434   12.603   14.358   8.5084   15.188   3.8529   1.4174   3.6346   1.4281 0.2183058 2.012108 
1 1 1    5    5   21 o   4.3628   1.0455   19.249   10.781   13.557   18.556   22.150   13.246   4.1600   1.5938   4.5655   1.3537 -0.4054976 2.091041 
1 1 1    5    5   22 o   2.8419   1.2858  -7.3948   15.665   0.0000   0.0000  -7.3948   15.665  ?   ?    2.8419   1.2858      ?      ? 
1 1 1    5    5   23 o   5.2120   1.1219   29.905   12.670   27.382   20.006   31.595   16.371   5.0718   1.6867   5.3521   1.4798 -0.2803454 2.243851 
1 1 1    5    5   24 o   5.4767   1.3272   34.268   17.535   27.400   28.821   38.304   22.096   5.2087   1.9885   5.7447   1.7585 -0.5359731 2.654461 
1 1 1    5    5   25 o   4.1574   1.2146   5.9245   18.744   32.200   25.511 -24.9000   27.631   5.1204   1.8885   3.1943   1.5280 1.926121 2.429193 
1 1 1    5    5   26 o   5.4221   1.1436   38.064   13.184   40.051   20.733   36.716   17.083   5.4694   1.7083   5.3747   1.5208 0.9465885E-01 2.287160 
1 1 1    5    5   27 o   5.1754   1.3679   34.831   19.420   20.700   25.643   53.837   29.738   4.3654   1.8046   5.9853   2.0562 -1.619884 2.735825 
1 1 1    5    5   28 o   4.4386   1.2149   25.188   15.389   27.413   20.136   22.063   23.860   4.5680   1.6788   4.3091   1.7564 0.2588453 2.429714 
1 1 1    5    6    0 o   1.8351   0.6860   4.8530   3.4172   5.7285   4.2047   3.1497   5.8648   1.9766   0.9366   1.6937   1.0026 -0.000000 0.000000 
1 1 1    5    6    1 o   51.094   1.2449  2623.80  126.443  2681.32  170.783  2554.03  188.104   51.723   1.6509   50.465   1.8637 1.258141 2.489760 
1 1 1    5    6    2 o   48.912   1.0264  2394.79   98.262  2411.39  156.162  2383.92  126.429   49.042   1.5921   48.783   1.2958 0.2586517 2.052809 
1 1 1    5    6    3 o   17.072   0.5380  291.745   18.364  294.839   25.739  288.538   26.209   17.165   0.7498   16.980   0.7718 0.1847458 1.076007 
1 1 1    5    6    4 o   22.399   0.5618  501.811   25.155  514.408   36.216  490.068   34.968   22.670   0.7987   22.128   0.7901 0.5426273 1.123527 
1 1 1    5    6    5 o   18.363   0.4798  337.210   17.578  334.961   23.992  339.817   25.828   18.297   0.6556   18.429   0.7007 -0.1315136 0.9596168 
1 1 1    5    6    6 o   37.428   0.7878  1405.40   58.910  1464.11   82.706  1344.95   83.929   38.225   1.0818   36.632   1.1456 1.592999 1.575668 
1 1 1    5    6    7 o   24.777   0.5769  614.300   28.503  611.901   38.825  617.105   41.979   24.726   0.7851   24.829   0.8454 -0.1031799 1.153705 
1 1 1    5    6    8 o   66.613   1.2253  4454.48  163.228  4507.87  232.029  4402.16  229.669   67.008   1.7313   66.217   1.7342 0.7907715 2.450510 
1 1 1    5    6    9 o   43.891   0.8488  1931.88   74.477  1905.18  103.636  1960.39  107.101   43.579   1.1891   44.203   1.2115 -0.6242294 1.697502 
1 1 1    5    6   10 o   44.106   0.8703  1954.21   76.717  1912.51  106.144  1999.82  111.007   43.617   1.2168   44.596   1.2446 -0.9790268 1.740570 
1 1 1    5    6   11 o   18.911   0.5065  359.214   19.079  362.446   25.910  355.386   28.198   19.008   0.6816   18.815   0.7493 0.1923161 1.012927 
1 1 1    5    6   12 f   27.463   0.5212  756.987   28.615  732.791   39.764  782.975   41.210   27.008   0.7361   27.918   0.7381 -0.9091797 1.042417 
1 1 1    5    6   13 o   20.298   0.4526  413.960   18.366  397.864   25.724  430.694   26.228   19.894   0.6465   20.701   0.6335 -0.8066711 0.9051646 
1 1 1    5    6   14 o   4.0587   0.7692   16.489   6.2631   22.190   10.266   13.109   7.9047   4.5660   1.1302   3.5514   1.0438 1.014649 1.538436 
1 1 1    5    6   15 o   3.2033   1.1671   8.9410   9.7009   0.0000   0.0000   8.9410   9.7009  ?   ?    3.2033   1.1671      ?      ? 
1 1 1    5    6   16 o   5.8081   1.0561   35.673   11.816   0.0000   0.0000   35.673   11.816  ?   ?    5.8081   1.0561      ?      ? 
1 1 1    5    6   17 o   5.3810   0.7635   31.564   7.7844   25.154   12.527   35.596   9.9358   4.8416   1.2758   5.9203   0.8391 -1.078674 1.526984 
1 1 1    5    6   18 o   4.5274   0.8978   21.308   8.1080   23.984   14.058   19.974   9.9252   4.7333   1.3922   4.3215   1.1341 0.4117861 1.795622 
1 1 1    5    6   19 o   4.1176   0.9055   15.886   8.8540   27.381   13.130   6.3001   11.990   5.0369   1.2959   3.1983   1.2650 1.838617 1.810980 
1 1 1    5    6   20 o   5.2572   0.8847   29.726   9.2725   36.781   13.170   22.793   13.057   5.8847   1.1603   4.6297   1.3360 1.254978 1.769489 
1 1 1    5    6   21 f   4.3737   1.1151   18.051   11.549   11.782   23.779   19.986   13.212   4.3792   1.7648   4.3683   1.3636 0.1090956E-01 2.230218 
1 1 1    5    6   22 o   4.6994   1.0253   24.393   11.619   3.6707   20.839   33.742   13.997   3.8028   1.6032   5.5960   1.2786 -1.793255 2.050606 
1 1 1    5    6   23 o   4.2040   1.1408   9.8461   14.202   24.533   20.966  -2.6071   19.305   4.9917   1.7258   3.4163   1.4925 1.575415 2.281666 
1 1 1    5    6   24 o   3.3724   1.5174  -6.9269   21.468   0.0000   0.0000  -6.9269   21.468  ?   ?    3.3724   1.5174      ?      ? 
1 1 1    5    6   25 o   3.2048   1.3281   5.1566   13.938   0.0000   0.0000   5.1566   13.938  ?   ?    3.2048   1.3281      ?      ? 
1 1 1    5    6   26 o   3.8837   1.1676   7.5989   16.431   17.809   19.359 -18.7000   31.070   4.2085   1.6239   3.5589   1.6782 0.6496029 2.335294 
1 1 1    5    6   27 o   4.3711   1.2805   19.851   16.573   23.400   33.561   18.707   19.059   4.6347   1.9965   4.1075   1.6039 0.5271974 2.560956 
1 1 1    5    6   28 o   4.8538   0.9316   27.733   13.950   57.721   17.328 -27.4936   23.515   6.9511   1.2940   2.7565   1.3406 4.194664 1.863253 
1 1 1    5    7    0 o   48.642   1.9756  2466.24  159.355  2522.77  182.564  2285.34  326.580   50.067   1.8287   47.217   3.5026 -0.000000 0.000000 
1 1 1    5    7    1 o  105.946   3.0178 11416.28  615.894 11135.04  769.579 11917.30  1027.18  104.497   3.6823  107.395   4.7822 -2.897598 6.035650 
1 1 1    5    7    2 f   30.203   0.8168  907.455   48.472  947.408   76.762  880.959   62.512   30.747   1.2483   29.658   1.0539 1.088840 1.633650 
1 1 1    5    7    3 o   41.904   0.9206  1760.23   76.691  1767.70  103.069  1750.97  114.791   42.008   1.2268   41.800   1.3731 0.2081680 1.841287 
1 1 1    5    7    4 o   36.162   0.7098  1309.27   51.330  1326.94   73.214  1292.19   71.986   36.402   1.0056   35.922   1.0020 0.4795456 1.419603 
1 1 1    5    7    5 o   31.305   0.6895  982.523   43.048  968.188   63.049  995.041   58.918   31.089   1.0140   31.521   0.9346 -0.4322166 1.378999 
1 1 1    5    7    6 o   34.400   0.7720  1183.24   52.303  1197.71   81.642  1173.18   68.116   34.573   1.1807   34.227   0.9951 0.3460922 1.544087 
1 1 1    5    7    7 o   75.948   1.7192  5802.10  247.023  5777.87  303.376  5849.79  425.520   75.809   2.0009   76.086   2.7963 -0.2770767 3.438456 
1 1 1    5    7    8 o   49.822   1.2733  2501.60  126.434  2448.88  185.618  2547.23  172.690   49.317   1.8819   50.327   1.7157 -1.009533 2.546568 
1 1 1    5    7    9 o   41.577   0.9388  1726.65   75.670  1693.85   95.459  1782.11  124.126   41.074   1.1620   42.079   1.4749 -1.005119 1.877683 
1 1 1    5    7   10 o   13.221   0.4278  174.245   11.238  182.382   17.051  167.996   14.943   13.491   0.6319   12.950   0.5769 0.5408382 0.8556749 
1 1 1    5    7   11 o   18.502   0.4268  343.451   15.795  344.832   22.343  342.071   22.332   18.540   0.6026   18.465   0.6047 0.7457924E-01 0.8536818 
1 1 1    5    7   12 o   15.439   0.4373  239.246   13.503  239.136   19.151  239.355   19.042   15.435   0.6204   15.443   0.6165 -0.7422447E-02 0.8746244 
1 1 1    5    7   13 o   9.6149   0.5277   94.185   9.6003   90.045   16.303   96.383   11.878   9.4384   0.8637   9.7914   0.6066 -0.3530321 1.055377 
1 1 1    5    7   14 o   12.445   0.4699  157.190   11.404  150.317   18.059  161.749   14.709   12.206   0.7397   12.683   0.5798 -0.4771843 0.9398912 
1 1 1    5    7   15 o   4.2427   0.7968   19.039   6.8157   18.687   8.9604   19.521   10.499   4.1950   1.0658   4.2904   1.1846 -0.9540844E-01 1.593521 
1 1 1    5    7   16 o   6.5128   0.6746   43.307   8.7867   43.429   12.403   43.185   12.450   6.5224   0.9508   6.5032   0.9572 0.1919079E-01 1.349175 
1 1 1    5    7   17 o   7.0565   0.6360   49.488   8.8510   43.297   11.415   58.823   14.016   6.5205   0.8753   7.5925   0.9230 -1.072014 1.272070 
1 1 1    5    7   18 o   6.3480   0.7030   41.443   8.6962   47.487   12.810   36.278   11.843   6.8254   0.9384   5.8707   1.0471 0.9547644 1.406054 
1 1 1    5    7   19 o   5.2447   0.8614   29.054   8.9129   22.434   12.018   37.147   13.287   4.5811   1.2684   5.9082   1.1658 -1.327164 1.722783 
1 1 1    5    7   20 o   4.0477   0.9654   16.646   9.5087   10.956   13.987   21.536   12.965   3.6423   1.3865   4.4532   1.3436 -0.8108804 1.930707 
1 1 1    5    7   21 o   4.5761   1.2587   17.228   16.511   18.750   22.086   15.300   24.861   4.5971   1.7441   4.5550   1.8152 0.4213953E-01 2.517346 
1 1 1    5    7   22 o   3.8486   0.9691   8.9673   11.069  -9.1904   15.772   26.587   15.537   2.7671   1.2667   4.9300   1.4671 -2.162859 1.938261 
1 1 1    5    7   23 o   4.3874   1.3166   4.4583   16.650   13.485   36.680   2.1159   18.685   5.2064   2.1558   3.5684   1.5120 1.638027 2.633142 
1 1 1    5    7   24 o   6.4526   1.4740   48.983   21.887   58.200   25.265   21.261   43.816   7.1976   1.7679   5.7075   2.3591 1.490133 2.948060 
1 1 1    5    7   25 o   3.3908   1.2172 -22.1922   13.412  -9.9414   53.399 -23.0171   13.856   4.7055   2.2132   2.0761   1.0139 2.629430 2.434385 
1 1 1    5    7   26 o   7.1326   1.3319   57.919   18.302   0.0000   0.0000   57.919   18.302  ?   ?    7.1326   1.3319      ?      ? 
1 1 1    5    7   27 o   5.6921   1.1736   46.455   14.889   24.100   30.207   53.629   17.113   4.6467   1.9428   6.7375   1.3172 -2.090759 2.347240 
1 1 1    5    7   28 o   6.4558   1.2679   53.857   16.363   64.769   27.781   48.061   20.247   6.7944   1.9453   6.1172   1.6267 0.6771231 2.535858 
1 1 1    5    8    0 f   86.184   3.6168  8010.67  553.045  8595.70  666.736  6720.38  990.171   92.103   3.6323   80.265   6.2555 -0.000000 0.000000 
1 1 1    5    8    1 o   86.203   2.5923  7502.28  446.930  7502.28  446.930   0.0000   0.0000   86.203   2.5923  ?   ?       ?      ? 
1 1 1    5    8    2 o   54.573   1.3321  2987.14  143.304  3045.83  223.301  2946.03  186.859   55.001   2.0300   54.144   1.7256 0.8575554 2.664274 
1 1 1    5    8    3 o   59.374   1.1397  3538.39  134.874  3571.95  199.635  3510.20  182.938   59.623   1.6742   59.126   1.5470 0.4969521 2.279483 
1 1 1    5    8    4 o   21.149   0.5233  447.195   22.125  465.662   31.853  429.980   30.754   21.571   0.7383   20.728   0.7418 0.8430042 1.046657 
1 1 1    5    8    5 f   93.650   1.7011  8844.82  318.582  8919.46  454.956  8773.01  446.255   94.033   2.4191   93.267   2.3924 0.7662964 3.402288 
1 1 1    5    8    6 o   20.265   0.4825  410.892   19.556  414.597   27.858  407.293   27.458   20.355   0.6843   20.175   0.6805 0.1800327 0.9650450 
1 1 1    5    8    7 o   65.868   1.3694  4385.51  176.909  4291.83  277.252  4449.85  229.761   65.223   2.1254   66.513   1.7272 -1.289261 2.738714 
1 1 1    5    8    8 o   36.514   0.7842  1337.31   57.253  1306.36   79.993  1369.81   81.978   36.081   1.1085   36.947   1.1094 -0.8656921 1.568316 
1 1 1    5    8    9 o   50.582   1.0223  2584.58  103.344  2620.81  143.960  2546.05  148.443   50.959   1.4125   50.205   1.4784 0.7539330 2.044687 
1 1 1    5    8   10 o   4.0989   0.6326   17.261   4.7920   16.744   5.8291   18.337   8.4165   4.0174   0.7532   4.1804   1.0165 -0.1629996 1.265111 
1 1 1    5    8   11 o   6.2105   0.5197   38.474   6.4305   42.142   9.6153   35.506   8.6494   6.4761   0.7424   5.9449   0.7275 0.5312095 1.039376 
1 1 1    5    8   12 f   10.985   0.4622  122.862   9.9213  129.347   12.933  113.588   15.466   11.349   0.5698   10.621   0.7280 0.7278728 0.9244972 
1 1 1    5    8   13 o   3.5206   0.7527   12.042   5.6915   9.1843   7.2576   16.607   9.1727   3.0702   1.0157   3.9711   1.1112 -0.9009469 1.505431 
1 1 1    5    8   14 o   3.3393   0.7981   10.799   6.3727   8.8534   8.9613   12.790   9.0643   3.1392   1.1247   3.5393   1.1326 -0.4001460 1.596119 
1 1 1    5    8   15 f   6.5089   0.6563   41.788   8.2993   49.538   13.857   37.452   10.364   6.9529   0.9965   6.0649   0.8544 0.8879342 1.312629 
1 1 1    5    8   16 o   3.5937   0.9309   9.3046   7.6482   7.1161   8.7203   16.600   15.921   2.9681   1.1022   4.2193   1.5004 -1.251215 1.861772 
1 1 1    5    8   17 o   5.3807   0.9006   31.838   9.1703   29.058   15.912   33.221   11.221   5.1637   1.4701   5.5977   1.0406 -0.4339323 1.801139 
1 1 1    5    8   18 o   4.6621   0.8963   21.307   10.227   40.860   14.326   0.9901   14.604   6.1943   1.1997   3.1300   1.3318 3.064325 1.792532 
1 1 1    5    8   19 o   4.3581   0.9129   11.445   9.9210  -4.0162   12.335   39.770   16.696   2.6347   1.1702   6.0815   1.4014 -3.446871 1.825765 
1 1 1    5    8   20 o   3.0812   1.0280 -13.9669   12.677 -17.3236   29.036 -13.1763   14.091   3.7080   1.7052   2.4544   1.1488 1.253647 2.056077 
1 1 1    5    8   21 o   4.6233   1.1123   18.410   12.165   10.248   15.011   34.027   20.764   3.6922   1.4285   5.5543   1.7054 -1.862104 2.224617 
1 1 1    5    8   22 f   4.4017   1.1531   18.391   13.542   6.9000   24.286   23.577   16.314   4.1175   1.7330   4.6859   1.5215 -0.5684190 2.306113 
1 1 1    5    8   23 o   3.9870   1.6782   6.1257   22.776   6.1257   22.776   0.0000   0.0000   3.9870   1.6782  ?   ?       ?      ? 
1 1 1    5    8   24 o   4.1084   1.1466   7.2973   12.400   33.400   25.768  -0.5682   14.145   5.3067   1.9065   2.9102   1.2743 2.396546 2.293183 
1 1 1    5    8   25 o   3.7843   1.1131   10.466   13.983   3.0801   18.530   20.234   21.311   3.3134   1.4545   4.2551   1.6854 -0.9416978 2.226213 
1 1 1    5    8   26 o   4.7441   1.4910   12.479   18.865   47.246   56.126   8.0506   20.031   5.7972   2.5384   3.6910   1.5648 2.106151 2.981930 
1 1 1    5    8   27 o   3.8810   1.1631   12.374   14.379   13.900   27.722   11.813   16.818   4.1368   1.7982   3.6252   1.4758 0.5115933 2.326228 
1 1 1    5    8   28 o   5.8798   1.6769   44.504   20.685   0.0000   0.0000   44.504   20.685  ?   ?    5.8798   1.6769      ?      ? 
1 1 1    5    9    1 o   30.222   0.9858  908.675   58.324  950.200   93.433  882.162   74.656   30.775   1.5180   29.668   1.2582 1.107176 1.971629 
1 1 1    5    9    2 o  132.695   3.6315 18029.94  887.568 18933.40  1618.44 17641.35  1061.42  134.111   6.0339  131.278   4.0426 2.833817 7.263015 
1 1 1    5    9    3 o   34.215   0.7083  1171.58   48.264  1163.26   65.224  1181.66   71.755   34.083   0.9568   34.347   1.0446 -0.2639923 1.416544 
1 1 1    5    9    4 o  120.526   2.3913 14740.66  576.226 15126.36  828.773 14379.74  801.713  122.044   3.3954  119.009   3.3683 3.035645 4.782682 
1 1 1    5    9    5 o   47.756   0.9651  2285.62   92.139  2240.81  128.032  2333.77  132.702   47.272   1.3542   48.240   1.3754 -0.9684410 1.930201 
1 1 1    5    9    6 o   68.691   1.4149  4758.31  194.271  4868.08  280.524  4657.15  269.300   69.446   2.0197   67.936   1.9820 1.509476 2.829773 
1 1 1    5    9    7 o   19.621   0.6711  383.060   22.733  380.158   26.163  392.000   45.924   19.484   0.6714   19.758   1.1621 -0.2741432 1.342142 
1 1 1    5    9    8 o   25.998   0.6415  678.230   33.347  667.371   46.512  689.714   47.834   25.785   0.9019   26.212   0.9125 -0.4269104 1.282994 
1 1 1    5    9    9 o   20.245   0.5512  412.476   20.772  410.816   36.823  413.251   25.156   20.196   0.9116   20.295   0.6198 -0.9886742E-01 1.102361 
1 1 1    5    9   10 o   2.9188   0.6173   8.6920   3.8777   7.9895   5.8605   9.2391   5.1717   2.8492   0.9106   2.9884   0.8337 -0.1392303 1.234582 
1 1 1    5    9   11 o   12.191   0.4589  147.497   10.933  140.996   13.907  158.015   17.690   11.849   0.5868   12.532   0.7058 -0.6830568 0.9178720 
1 1 1    5    9   12 o   10.714   0.4493  117.170   9.3827  108.256   14.719  123.271   12.178   10.356   0.7106   11.072   0.5499 -0.7154655 0.8985624 
1 1 1    5    9   13 o   17.021   0.4599  289.692   15.201  301.649   24.875  282.566   19.203   17.284   0.7196   16.758   0.5730 0.5258808 0.9198416 
1 1 1    5    9   14 o   6.4148   0.6459   40.949   7.9328   44.957   13.571   38.868   9.7770   6.6345   1.0228   6.1952   0.7891 0.4393010 1.291788 
1 1 1    5    9   15 o   8.9445   0.5796   81.328   10.318   71.355   14.440   91.732   14.749   8.3764   0.8620   9.5126   0.7752 -1.136198 1.159287 
1 1 1    5    9   16 o   3.7578   1.0262   10.796   10.582   2.7560   19.923   13.955   12.489   3.6880   1.5618   3.8277   1.3315 -0.1396999 2.052401 
1 1 1    5    9   17 o   10.098   0.4692  102.372   9.4442  114.402   13.927   92.129   12.850   10.646   0.6541   9.5506   0.6727 1.094929 0.9383250 
1 1 1    5    9   18 o   5.6406   1.3225   20.759   18.247   0.8000   22.038   64.275   32.540   3.7715   1.6212   7.5098   2.0899 -3.738283 2.645004 
1 1 1    5    9   19 o   7.3461   0.9413   57.590   11.963   57.217   13.996   58.600   23.046   7.4608   0.9380   7.2314   1.6322 0.2293859 1.882523 
1 1 1    5    9   20 o   8.6280   0.7390   76.350   12.706   67.821   17.398   86.098   18.599   8.1071   1.0730   9.1489   1.0165 -1.041821 1.478053 
1 1 1    5    9   21 o   4.8754   1.0200   25.070   10.732   31.131   15.814   19.895   14.613   5.3485   1.4444   4.4022   1.4405 0.9463143 2.039925 
1 1 1    5    9   22 o   5.0793   1.6453   26.680   19.086   0.0000   0.0000   26.680   19.086  ?   ?    5.0793   1.6453      ?      ? 
1 1 1    5    9   23 o   4.7438   1.2074   24.128   13.955 -15.8472   38.482   30.181   14.974   4.2730   1.9643   5.2146   1.4044 -0.9415650 2.414751 
1 1 1    5    9   24 o   4.3065   1.3268   8.6313   20.361  -8.1697   40.106   14.465   23.632   4.3385   1.9985   4.2746   1.7458 0.6386614E-01 2.653648 
1 1 1    5    9   25 o   5.1337   1.3376   33.882   18.641   41.281   23.987   22.600   29.619   5.5966   1.8462   4.6708   1.9359 0.9258323 2.675105 
1 1 1    5    9   26 f   6.1559   1.1911   46.674   18.308   92.200   27.347   9.7000   24.645   8.4380   1.6795   3.8737   1.6895 4.564311 2.382246 
1 1 1    5    9   27 o   4.8376   1.2057   30.844   14.362   38.578   22.419   25.459   18.705   5.2259   1.7856   4.4493   1.6206 0.7766109 2.411386 
1 1 1    5   10    0 o  149.470   6.5895 23108.70  1961.16 23108.70  1961.16   0.0000   0.0000  149.470   6.5895  149.470   6.5895 -0.000000 0.000000 
1 1 1    5   10    2 o  102.216   2.7997 10565.62  572.341   0.0000   0.0000 10565.62  572.341  ?   ?   102.216   2.7997      ?      ? 
1 1 1    5   10    3 o   40.017   1.1645  1632.85   83.273  1554.41  156.550  1663.80   98.340   39.295   1.9920   40.740   1.2069 -1.444832 2.329098 
1 1 1    5   10    4 o   30.744   0.7820  937.895   46.297  984.152   77.484  912.212   57.737   31.317   1.2371   30.171   0.9568 1.145273 1.563949 
1 1 1    5   10    5 o   59.196   1.1490  3525.65  135.417  3567.05  201.848  3491.77  182.611   59.493   1.6964   58.900   1.5502 0.5935402 2.298006 
1 1 1    5   10    6 o   36.056   0.8683  1300.82   59.195  1327.47  102.418  1287.45   72.538   36.299   1.4107   35.812   1.0128 0.4868469 1.736630 
1 1 1    5   10    7 o   18.645   0.5701  347.530   20.127  352.854   34.688  344.828   24.711   18.742   0.9254   18.548   0.6662 0.1943531 1.140230 
1 1 1    5   10    8 o   11.290   0.5305  129.332   11.830  118.767   17.748  137.778   15.870   10.866   0.8167   11.714   0.6774 -0.8482571 1.061069 
1 1 1    5   10    9 o   14.401   0.4582  204.608   12.877  193.080   16.300  223.747   21.002   13.875   0.5874   14.927   0.7035 -1.051812 0.9164791 
1 1 1    5   10   10 o   6.5645   0.4749   43.315   6.1967   37.176   8.6035   49.933   8.9327   6.0793   0.7076   7.0496   0.6336 -0.9703584 0.9497964 
1 1 1    5   10   11 o   18.058   0.4196  327.892   15.153  332.351   21.696  323.646   21.173   18.178   0.5968   17.939   0.5901 0.2384930 0.8392832 
1 1 1    5   10   12 o   8.1214   0.8362   69.400   9.1414   69.791   9.8964   67.129   23.861   8.3302   0.5940   7.9126   1.5633 0.4176373 1.672306 
1 1 1    5   10   13 o   9.3361   0.5082   85.598   8.9193   95.528   15.917   81.053   10.769   9.7040   0.8201   8.9683   0.6004 0.7356892 1.016386 
1 1 1    5   10   14 o   12.162   0.4029  149.255   9.7853  157.910   13.809  140.526   13.868   12.519   0.5515   11.804   0.5874 0.7151194 0.8057489 
1 1 1    5   10   15 o   5.4741   0.7395   32.422   7.5362   27.289   12.454   35.386   9.4659   5.0414   1.2430   5.9068   0.8013 -0.8653536 1.478914 
1 1 1    5   10   16 o   5.8836   1.0235   39.243   12.123   47.339   15.860   27.866   18.801   6.6528   1.2375   5.1145   1.6305 1.538273 2.046994 
1 1 1    5   10   17 f   4.8957   0.9722   26.341   10.316   16.106   15.843   33.874   13.593   4.1743   1.4954   5.6171   1.2429 -1.442790 1.944484 
1 1 1    5   10   18 o   7.2204   0.6533   53.008   9.4243   55.210   13.256   50.758   13.401   7.3752   0.8987   7.0656   0.9484 0.3095679 1.306520 
1 1 1    5   10   19 o   7.3230   0.6710   54.684   9.7255   66.014   14.209   44.697   13.340   8.0455   0.8830   6.6005   1.0105 1.445073 1.341986 
1 1 1    5   10   20 o   8.0789   1.2648   95.276   15.457   35.139   42.832  104.280   16.574   6.0593   2.3927   10.098   0.8206 -4.039172 2.529554 
1 1 1    5   10   21 o   5.1253   1.2218   28.549   14.842   28.018   20.987   29.080   20.993   5.0903   1.7277   5.1604   1.7280 -0.7012701E-01 2.443558 
1 1 1    5   10   22 o   3.3749   1.5566 -15.8003   24.439   0.0000   0.0000 -15.8003   24.439  ?   ?    3.3749   1.5566      ?      ? 
1 1 1    5   10   23 o   6.1483   0.9702   41.008   11.626   48.704   17.309   34.681   15.694   6.6863   1.3411   5.6102   1.4025 1.076077 1.940451 
1 1 1    5   10   24 o   3.6124   1.0707   8.0409   12.927   4.8744   20.531   10.121   16.640   3.6016   1.5565   3.6231   1.4706 -0.2147293E-01 2.141348 
1 1 1    5   10   25 o   5.4717   1.4486   22.882   13.336   70.180   45.976   18.537   13.935   6.8336   2.5322   4.1098   1.4077 2.723876 2.897203 
1 1 1    5   10   26 o   4.7642   1.3619   27.790   20.138   16.500   36.018   32.925   24.290   4.5265   2.0056   5.0020   1.8430 -0.4754677 2.723802 
1 1 1    5   10   27 o   5.0022   1.3050   31.427   16.218   40.000   29.482   27.708   19.420   5.3178   2.0157   4.6865   1.6581 0.6313729 2.610077 
1 1 1    5   11    0 o   3.6699   0.8135   19.302   6.3314   27.100   8.1042   7.0869   10.143   4.9769   0.9021   2.3628   1.3540 -0.000000 0.000000 
1 1 1    5   11    1 o   49.934   1.6189  2523.22  161.480  2454.50  221.948  2600.50  235.376   49.222   2.2545   50.645   2.3238 -1.422428 3.237744 
1 1 1    5   11    2 f   14.227   0.6018  197.242   15.940  217.900   28.942  188.247   19.098   14.742   0.9816   13.711   0.6964 1.030832 1.203584 
1 1 1    5   11    3 o   25.582   0.7947  663.028   37.231  672.228   44.638  642.000   67.487   25.897   0.8618   25.267   1.3355 0.6301975 1.589415 
1 1 1    5   11    4 o   31.088   0.6843  971.361   42.465  994.633   58.676  945.766   61.535   31.484   0.9318   30.692   1.0024 0.7914085 1.368658 
1 1 1    5   11    5 f   13.669   0.4225  186.285   11.499  196.105   17.259  178.447   15.420   13.991   0.6168   13.348   0.5776 0.6431799 0.8450649 
1 1 1    5   11    6 o   10.689   0.6091  122.820   11.735  136.468   14.336   95.100   20.431   11.666   0.6145   9.7123   1.0518 1.953384 1.218148 
1 1 1    5   11    7 f   35.753   0.6639  1285.61   47.259  1262.53   63.630  1314.02   70.577   35.407   0.8985   36.099   0.9775 -0.6915665 1.327771 
1 1 1    5   11    8 o   16.790   0.4429  282.264   14.807  276.513   19.940  289.335   22.108   16.602   0.6005   16.978   0.6511 -0.3758144 0.8857334 
1 1 1    5   11    9 o   15.570   0.5853  248.811   16.248  254.329   19.183  234.800   30.566   15.912   0.6028   15.229   1.0036 0.6833878 1.170687 
1 1 1    5   11   10 o   20.570   0.6244  428.464   25.686  436.571   36.703  420.683   35.959   20.761   0.8840   20.380   0.8822 0.3807583 1.248866 
1 1 1    5   11   11 o   6.6801   0.8458   43.228   8.5887   51.971   20.587   41.386   9.4504   6.9549   1.5223   6.4053   0.7377 0.5496302 1.691643 
1 1 1    5   11   12 o   5.7679   0.5706   33.417   6.4357   35.592   10.376   32.058   8.2047   5.9103   0.8778   5.6254   0.7293 0.2848802 1.141165 
1 1 1    5   11   13 o   6.0635   0.6507   37.305   7.6361   46.028   11.668   30.769   10.099   6.7206   0.8681   5.4065   0.9696 1.314114 1.301435 
1 1 1    5   11   14 f   8.3002   0.5070   69.929   8.3852   65.060   12.089   74.444   11.641   8.0158   0.7540   8.5845   0.6780 -0.5687847 1.014052 
1 1 1    5   11   15 o   6.0961   0.7814   43.986   8.2537   27.861   14.596   51.566   10.007   5.0601   1.3965   7.1321   0.7016 -2.072038 1.562856 
1 1 1    5   11   16 o   4.7286   0.8390   22.769   7.8886   31.277   12.566   17.234   10.135   5.4096   1.1934   4.0477   1.1796 1.361913 1.678049 
1 1 1    5   11   17 o   3.8492   1.0890   7.7964   10.100   14.863   24.235   6.3110   11.111   4.5764   1.8021   3.1221   1.2231 1.454283 2.178018 
1 1 1    5   11   18 o   6.4707   0.8208   46.302   9.9607   37.456   15.660   52.312   12.908   5.8158   1.3691   7.1257   0.9058 -1.309833 1.641575 
1 1 1    5   11   19 o   6.1646   1.0026   39.455   11.786   51.562   19.725   32.734   14.698   6.8525   1.4823   5.4767   1.3504 1.375756 2.005184 
1 1 1    5   11   20 o   9.5093   0.7284   86.880   13.401  121.541   22.563   67.988   16.658   10.879   1.0370   8.1395   1.0233 2.739582 1.456831 
1 1 1    5   11   21 o   7.3259   1.0967   54.902   16.360   26.495   21.520   93.800   25.183   5.1338   1.7495   9.5180   1.3229 -4.384204 2.193333 
1 1 1    5   11   22 o   2.8171   0.9496 -24.2736   14.874 -16.9207   21.299 -31.2722   20.780   3.0177   1.4124   2.6166   1.2697 0.4011149 1.899196 
1 1 1    5   11   23 o   3.2530   1.0221 -10.0140   12.532   15.800   23.102 -20.7782   14.918   4.2582   1.7311   2.2479   1.0872 2.010307 2.044210 
1 1 1    5   11   24 o   4.2935   1.0907   22.331   12.531   12.227   19.265   29.740   16.498   3.7533   1.5589   4.8338   1.5260 -1.080463 2.181443 
1 1 1    5   11   25 o   4.7698   1.4253   23.664   19.710   21.625   21.825   32.679   45.898   4.3736   1.7140   5.1661   2.2777 -0.7925735 2.850565 
1 1 1    5   11   26 o   5.1630   1.9775   38.697   28.561   38.697   28.561   0.0000   0.0000   5.1630   1.9775  ?   ?       ?      ? 
1 1 1    5   11   27 o   3.5422   1.5913   0.0160   23.504   0.0000   0.0000   0.0160   23.504  ?   ?    3.5422   1.5913      ?      ? 
1 1 1    5   12    0 o   59.122   2.2100  3549.93  260.486  3549.93  260.486   0.0000   0.0000   59.122   2.2100   59.122   2.2100 -0.000000 0.000000 
1 1 1    5   12    1 o   37.154   1.0271  1392.98   76.277  1337.66  105.973  1452.46  109.878   36.389   1.4561   37.920   1.4488 -1.531281 2.054110 
1 1 1    5   12    2 o   52.884   1.4366  2847.11  135.449  2879.10  258.871  2835.05  158.942   52.834   2.4498   52.934   1.5013 -0.9976959E-01 2.873268 
1 1 1    5   12    3 o   45.461   1.1518  2100.37  103.606  2110.09  158.585  2093.13  136.848   45.498   1.7428   45.424   1.5064 0.7405853E-01 2.303561 
1 1 1    5   12    4 o   31.108   0.7180  988.708   43.636  1042.73   56.927  911.740   67.948   32.184   0.8844   30.031   1.1313 2.152678 1.435946 
1 1 1    5   12    5 o   22.639   0.4894  515.219   22.132  528.305   30.782  501.215   31.845   22.939   0.6709   22.338   0.7128 0.6015301 0.9788978 
1 1 1    5   12    6 o   13.226   0.4365  175.359   11.536  186.379   16.540  164.922   16.097   13.631   0.6067   12.821   0.6278 0.8100348 0.8730539 
1 1 1    5   12    7 o   37.856   0.7509  1450.47   56.807  1405.26   80.980  1494.27   79.710   37.265   1.0865   38.447   1.0366 -1.182388 1.501717 
1 1 1    5   12    8 o   14.170   0.4617  202.421   12.805  204.430   16.536  199.412   20.237   14.267   0.5795   14.074   0.7189 0.1927691 0.9234318 
1 1 1    5   12    9 o   17.604   0.5170  311.363   17.116  317.977   29.930  308.149   20.864   17.713   0.8448   17.496   0.5963 0.2175426 1.034070 
1 1 1    5   12   10 o   11.424   0.4080  131.260   9.3190  134.264   13.141  128.220   13.218   11.556   0.5685   11.292   0.5853 0.2649088 0.8159797 
1 1 1    5   12   11 o   7.0209   0.5268   49.443   7.3567   45.135   9.8013   55.001   11.133   6.6755   0.7341   7.3663   0.7557 -0.6907926 1.053576 
1 1 1    5   12   12 o   6.3770   0.6033   41.312   7.6853   44.192   11.158   38.713   10.601   6.5888   0.8468   6.1652   0.8597 0.4236264 1.206696 
1 1 1    5   12   13 o   14.554   0.4140  212.786   12.031  199.067   16.508  228.330   17.572   14.055   0.5872   15.054   0.5836 -0.9983444 0.8279336 
1 1 1    5   12   14 o   7.4111   0.5239   55.649   7.7245   56.199   11.552   55.205   10.388   7.4391   0.7765   7.3831   0.7035 0.5594063E-01 1.047783 
1 1 1    5   12   15 o   15.524   0.4162  242.312   12.907  229.866   17.770  256.209   18.778   15.104   0.5883   15.945   0.5888 -0.8418713 0.8323449 
1 1 1    5   12   16 o   10.344   0.4600  107.746   9.4952  113.078   14.011  103.218   12.913   10.578   0.6623   10.110   0.6386 0.4679852 0.9200345 
1 1 1    5   12   17 o   5.0993   0.8809   26.230   10.031   44.883   14.579   9.4616   13.822   6.6158   1.1018   3.5828   1.3749 3.033005 1.761878 
1 1 1    5   12   18 o   13.723   0.5828  195.192   15.584  170.708   23.991  213.065   20.497   12.935   0.9274   14.511   0.7062 -1.576735 1.165668 
1 1 1    5   12   19 o   9.5843   0.6548   93.749   12.490   81.612   17.165  107.407   18.209   8.9182   0.9623   10.250   0.8882 -1.332105 1.309572 
1 1 1    5   12   20 o   5.9938   1.0635   42.492   16.052   69.472   20.347  -1.9747   26.121   8.0982   1.2562   3.8894   1.7164 4.208827 2.126991 
1 1 1    5   12   21 o   5.2983   1.3091   30.230   16.115   5.1183   38.298   35.633   17.764   4.9152   2.1250   5.6814   1.5294 -0.7661734 2.618165 
1 1 1    5   12   22 o   3.8081   1.2007  -0.2012   15.649 -22.1467   37.172   4.5259   17.252   4.0922   1.8987   3.5241   1.4704 0.5680363 2.401487 
1 1 1    5   12   23 o   3.0222   0.9784  -5.2786   12.519 -19.7000   24.478  -0.1701   14.568   3.1026   1.4710   2.9418   1.2905 0.1608262 1.956862 
1 1 1    5   12   24 o   5.7476   1.4815   43.642   22.549   51.669   25.313   12.796   49.620   6.3860   1.8652   5.1093   2.3022 1.276623 2.962983 
1 1 1    5   12   25 o   4.2927   1.2677   19.275   14.331 -38.6828   60.313   22.743   14.753   4.2417   2.0807   4.3437   1.4486 -0.1019268 2.535359 
1 1 1    5   12   26 o   5.3910   1.3510   35.728   17.556   65.000   31.302   22.295   21.205   6.4614   2.1079   4.3205   1.6905 2.140843 2.702051 
1 1 1    5   13    0 o   7.3874   0.7002   56.143   10.131   56.143   10.131   0.0000   0.0000   7.3874   0.7002   7.3874   0.7002 -0.000000 0.000000 
1 1 1    5   13    1 o   23.095   1.0191  577.943   32.878  493.920   83.188  593.497   35.792   21.885   1.9006   24.305   0.7363 -2.419840 2.038207 
1 1 1    5   13    2 o   19.799   0.6767  380.998   25.943  343.197   32.226  450.600   43.729   18.466   0.8726   21.132   1.0347 -2.665625 1.353495 
1 1 1    5   13    3 o   25.617   0.6410  670.105   31.839  620.038   50.675  702.761   40.926   24.791   1.0220   26.443   0.7739 -1.651497 1.281958 
1 1 1    5   13    4 o   2.5530   0.5703   5.0612   3.3885   10.813   5.6391   1.8108   4.2392   3.2218   0.8593   1.8842   0.7500 1.337652 1.140581 
1 1 1    5   13    5 f   26.400   0.5232  700.750   27.515  704.352   40.804  697.745   37.262   26.456   0.7712   26.344   0.7072 0.1111126 1.046355 
1 1 1    5   13    6 f   9.6796   0.4380   93.892   8.4188   96.310   12.763   92.030   11.202   9.7871   0.6520   9.5722   0.5851 0.2148876 0.8760604 
1 1 1    5   13    7 o   10.634   0.4181  113.236   8.8565  108.827   11.915  118.678   13.239   10.406   0.5725   10.863   0.6094 -0.4571419 0.8361342 
1 1 1    5   13    8 o   21.479   0.4200  464.210   18.034  448.230   25.347  480.593   25.665   21.103   0.6006   21.855   0.5872 -0.7516708 0.8399028 
1 1 1    5   13    9 o   23.863   0.4323  573.140   20.614  541.531   28.611  607.261   29.727   23.178   0.6172   24.548   0.6055 -1.370073 0.8645979 
1 1 1    5   13   10 o   17.226   0.3981  298.620   13.713  304.204   19.557  293.221   19.232   17.384   0.5625   17.067   0.5634 0.3168774 0.7961476 
1 1 1    5   13   11 f   12.242   0.5790  152.099   11.907  152.960   24.847  151.842   13.567   12.208   1.0176   12.275   0.5526 -0.6667328E-01 1.157988 
1 1 1    5   13   12 o   16.245   0.4995  266.714   16.208  248.754   22.658  285.535   23.195   15.681   0.7225   16.809   0.6899 -1.127874 0.9989840 
1 1 1    5   13   13 o   6.7577   0.8148   31.865   8.2457   77.956   23.002   25.068   8.8328   8.6400   1.3311   4.8754   0.9399 3.764557 1.629521 
1 1 1    5   13   14 o   10.625   0.4846  115.124   10.139  120.799   13.421  107.579   15.474   10.944   0.6131   10.306   0.7507 0.6379528 0.9692862 
1 1 1    5   13   15 o   3.5886   0.8920   11.835   7.9721   9.5389   11.014   14.362   11.554   3.3637   1.2408   3.8136   1.2820 -0.4498353 1.784094 
1 1 1    5   13   16 o   6.1285   0.6497   38.145   7.9573   40.130   11.331   36.214   11.178   6.2876   0.9010   5.9694   0.9362 0.3181763 1.299373 
1 1 1    5   13   17 o   11.532   0.4637  135.338   10.624  124.118   15.490  145.306   14.600   11.069   0.6997   11.995   0.6086 -0.9262924 0.9273120 
1 1 1    5   13   18 o   7.7456   0.8670   66.063   12.229   57.300   20.427   70.958   15.267   7.1908   1.4700   8.3004   0.9197 -1.109544 1.733969 
1 1 1    5   13   19 o   4.1005   1.0421   14.699   11.473   23.900   16.004   4.9716   16.456   4.7223   1.5043   3.4787   1.4425 1.243609 2.084109 
1 1 1    5   13   20 o   3.7707   0.9275   4.4856   11.165 -21.9685   16.322   27.747   15.306   2.4456   1.1710   5.0958   1.4387 -2.650192 1.855049 
1 1 1    5   13   21 o   5.9525   1.0757   39.045   12.578   42.452   20.428   36.965   15.963   6.1255   1.6364   5.7794   1.3966 0.3461037 2.151332 
1 1 1    5   13   22 o   4.7679   1.2930   24.290   17.225   15.500   29.859   28.675   21.089   4.5670   1.9219   4.9687   1.7302 -0.4017696 2.585916 
1 1 1    5   13   23 o   4.5102   1.2440   23.761   15.510   20.323   19.060   30.500   26.685   4.1967   1.6135   4.8238   1.8938 -0.6271000 2.487919 
1 1 1    5   13   24 o   4.2617   1.3752   3.8245   17.421  -1.3697   18.654   39.273   48.731   3.1617   1.4192   5.3617   2.3560 -2.199999 2.750476 
1 1 1    5   13   25 o   5.0426   1.1046   31.507   15.721   57.721   20.715  -4.1000   24.142   6.7103   1.5712   3.3748   1.5531 3.335556 2.209216 
1 1 1    5   13   26 o   5.3185   1.3460   37.520   18.202   31.803   25.008   43.960   26.544   4.9858   1.8636   5.6511   1.9426 -0.6652741 2.691939 
1 1 1    5   14    0 o   8.0017   0.9533   73.850   12.063   80.400   14.647   60.042   21.266   8.8299   0.8473   7.1735   1.7080 -0.000000 0.000000 
1 1 1    5   14    1 f   13.096   0.8023  187.852   14.637  154.928   36.833  194.026   15.950   12.289   1.4986   13.903   0.5736 -1.613944 1.604653 
1 1 1    5   14    2 o   24.373   0.5592  601.308   26.999  577.432   40.631  620.185   36.129   23.924   0.8492   24.823   0.7277 -0.8988228 1.118338 
1 1 1    5   14    3 o   24.910   0.7025  622.096   31.475  643.100   59.720  614.018   37.036   25.131   1.1882   24.690   0.7500 0.4413567 1.405083 
1 1 1    5   14    4 o   9.2004   0.4373   85.995   7.9598   94.724   10.886   75.964   11.669   9.7118   0.5604   8.6890   0.6715 1.022814 0.8746274 
1 1 1    5   14    5 o   28.148   0.5632  803.704   31.324  818.762   41.437  783.625   47.848   28.483   0.7274   27.814   0.8601 0.6685658 1.126490 
1 1 1    5   14    6 o   23.439   0.5531  545.785   24.819  588.983   42.329  523.154   30.638   24.100   0.8782   22.779   0.6725 1.321104 1.106133 
1 1 1    5   14    7 o   28.824   0.5907  844.953   31.980  853.138   39.141  828.518   55.464   29.095   0.6726   28.553   0.9713 0.5425968 1.181437 
1 1 1    5   14    8 o   5.9556   0.6239   37.921   6.2774   34.336   12.031   39.262   7.3584   5.6757   1.0996   6.2355   0.5900 -0.5598183 1.247887 
1 1 1    5   14    9 o   19.412   0.4254  379.680   16.511  364.964   23.196  394.790   23.506   19.029   0.6095   19.795   0.5937 -0.7662601 0.8508986 
1 1 1    5   14   10 o   4.0141   0.9997   17.136   7.9955   0.0000   0.0000   17.136   7.9955  ?   ?    4.0141   0.9997      ?      ? 
1 1 1    5   14   11 o   6.8729   0.5219   47.640   7.0137   48.589   11.208   47.028   8.9920   6.9206   0.8097   6.8251   0.6587 0.9553385E-01 1.043842 
1 1 1    5   14   12 o   10.699   0.5193  116.371   11.082  108.775   15.857  123.622   15.494   10.350   0.7661   11.047   0.7012 -0.6974211 1.038544 
1 1 1    5   14   13 o   18.874   0.3893  358.579   14.687  360.616   21.157  356.684   20.403   18.923   0.5590   18.824   0.5420 0.9949112E-01 0.7786101 
1 1 1    5   14   14 o   4.6098   1.0098   21.059   10.574   12.885   14.129   31.464   15.942   3.8386   1.4069   5.3809   1.4490 -1.542333 2.019688 
1 1 1    5   14   15 o   9.1920   0.6006   88.488   10.611   99.379   13.822   72.858   16.558   9.9239   0.6964   8.4601   0.9786 1.463820 1.201111 
1 1 1    5   14   16 o   5.2559   0.8940   32.975   9.5660   16.281   16.741   41.068   11.656   4.1900   1.5321   6.3219   0.9219 -2.131937 1.788098 
1 1 1    5   14   17 o   4.5047   1.0997   20.243   12.284   13.888   17.816   26.000   16.959   4.0985   1.5637   4.9108   1.5468 -0.8122978 2.199484 
1 1 1    5   14   18 o   5.7016   1.0573   33.434   11.967   46.000   19.846   26.255   15.000   6.4664   1.5539   4.9367   1.4341 1.529682 2.114509 
1 1 1    5   14   19 o   4.9714   1.0470   18.373   13.621   50.596   20.666  -6.3755   18.112   6.8032   1.5531   3.1397   1.4046 3.663499 2.094045 
1 1 1    5   14   20 o   3.7582   1.0629   7.5164   13.315   19.145   16.154 -17.1308   23.518   4.3185   1.5137   3.1980   1.4926 1.120503 2.125820 
1 1 1    5   14   21 o   4.4308   1.1579   20.004   14.822  -2.5000   26.197   30.599   17.976   3.7548   1.6839   5.1069   1.5899 -1.352102 2.315871 
1 1 1    5   14   22 o   4.5133   1.3868   16.620   17.437   21.064   49.824   15.999   18.614   5.0225   2.2807   4.0042   1.5786 1.018229 2.773694 
1 1 1    5   14   23 o   5.9785   1.1943   40.085   14.675   62.148   24.918   28.369   18.158   7.0616   1.7682   4.8954   1.6059 2.166253 2.388648 
1 1 1    5   14   24 o   5.0180   1.9005   33.300   26.195   33.300   26.195   0.0000   0.0000   5.0180   1.9005  ?   ?       ?      ? 
1 1 1    5   14   25 f   3.6796   1.1338   7.3317   15.468   4.8614   20.267   10.778   23.939   3.4740   1.5231   3.8851   1.6798 -0.4110808 2.267552 
1 1 1    5   15    0 o   13.318   0.8585  186.833   19.876  190.400   23.535  177.961   37.116   13.668   0.8690   12.968   1.4810 -0.000000 0.000000 
1 1 1    5   15    1 o   21.445   0.5825  470.521   22.785  454.500   41.508  477.431   27.259   21.123   0.9825   21.768   0.6261 -0.6450768 1.165086 
1 1 1    5   15    2 f   11.508   0.5369  133.524   11.891  132.514   14.891  135.300   19.753   11.465   0.6494   11.551   0.8550 -0.8572102E-01 1.073707 
1 1 1    5   15    3 o   11.371   0.8795  131.000   20.001   0.0000   0.0000  131.000   20.001  ?   ?    11.371   0.8795      ?      ? 
1 1 1    5   15    4 o   8.3363   0.4880   71.919   7.8294   62.092   12.407   78.423   10.093   7.8403   0.7912   8.8324   0.5714 -0.9921513 0.9759452 
1 1 1    5   15    5 o   16.856   0.8408  297.280   21.590  299.636   23.879  286.725   50.540   17.216   0.6935   16.497   1.5318 0.7191410 1.681514 
1 1 1    5   15    6 o   14.738   0.5602  210.313   15.490  192.335   18.566  251.500   28.100   13.785   0.6734   15.691   0.8954 -1.905964 1.120398 
1 1 1    5   15    7 o   5.8511   0.5017   34.598   5.8512   34.729   7.9606   34.445   8.6295   5.8656   0.6786   5.8365   0.7393 0.2911615E-01 1.003493 
1 1 1    5   15    8 o   21.149   0.4622  456.857   18.981  431.143   30.271  473.516   24.366   20.623   0.7339   21.674   0.5621 -1.050207 0.9244331 
1 1 1    5   15    9 o   22.465   0.5752  511.752   25.643  508.481   34.146  515.982   38.832   22.403   0.7621   22.527   0.8619 -0.1240501 1.150482 
1 1 1    5   15   10 o   11.045   0.5369  124.151   11.711  119.466   17.846  127.695   15.521   10.849   0.8225   11.241   0.6904 -0.3921041 1.073861 
1 1 1    5   15   11 o   2.8661   0.8107   4.0060   6.5281   7.5000   11.997   2.5365   7.7808   3.2752   1.2743   2.4570   1.0024 0.8181465 1.621325 
1 1 1    5   15   12 o   6.2154   0.6708   39.995   8.0648   33.317   11.236   47.090   11.582   5.6226   1.0374   6.8083   0.8506 -1.185742 1.341565 
1 1 1    5   15   13 o   19.908   0.4487  408.706   17.189  366.149   27.587  435.710   21.975   19.014   0.7255   20.803   0.5282 -1.789583 0.8973675 
1 1 1    5   15   14 o   11.952   0.5127  144.223   12.252  145.973   17.549  142.558   17.114   12.022   0.7298   11.883   0.7201 0.1399212 1.025312 
1 1 1    5   15   15 o   8.1257   0.7291   69.950   11.473   76.075   14.941   61.147   17.911   8.6109   0.8676   7.6405   1.1721 0.9703536 1.458266 
1 1 1    5   15   16 o   9.5822   0.5052   92.962   9.6706   97.888   14.099   88.586   13.289   9.8207   0.7178   9.3437   0.7111 0.4769526 1.010449 
1 1 1    5   15   17 o   10.684   0.5386  119.636   11.106   94.435   16.842  139.024   14.772   9.6317   0.8743   11.736   0.6293 -2.104708 1.077259 
1 1 1    5   15   18 o   4.9719   1.1127   28.052   13.302   37.024   15.847   6.6521   24.474   5.7998   1.3852   4.1440   1.7417 1.655769 2.225381 
1 1 1    5   15   19 o   3.7706   1.0660   7.2245   12.361   0.0731   16.465   16.460   18.711   3.2354   1.3961   4.3058   1.6115 -1.070420 2.132083 
1 1 1    5   15   20 o   3.3524   0.9890   4.3441   10.552   0.6317   18.762   6.0616   12.761   3.4686   1.4935   3.2362   1.2968 0.2324636 1.977931 
1 1 1    5   15   21 o   5.0357   1.4438   29.498   15.293   0.0000   0.0000   29.498   15.293  ?   ?    5.0357   1.4438      ?      ? 
1 1 1    5   15   22 o   4.6732   1.1854   26.388   15.570 -33.8598   41.633   36.184   16.788   3.8359   1.8455   5.5105   1.4883 -1.674571 2.370814 
1 1 1    5   15   23 o   4.7290   1.2341   28.993   15.175   27.753   25.509   29.672   18.878   4.6717   1.8460   4.7863   1.6385 -0.1145968 2.468295 
1 1 1    5   15   24 o   4.0715   1.3286   8.6439   18.643   8.3908   19.917   10.434   52.965   3.5693   1.5378   4.5737   2.1671 -1.004318 2.657268 
1 1 1    5   15   25 f   4.0522   1.1203   14.940   13.250   26.321   20.656   6.9832   17.271   4.6542   1.7019   3.4502   1.4573 1.204033 2.240535 
1 1 1    5   16    0 o   24.389   0.9013  604.083   43.827  604.083   43.827   0.0000   0.0000   24.389   0.9013   24.389   0.9013 -0.000000 0.000000 
1 1 1    5   16    1 o   29.803   0.6022  900.977   34.453  926.672   57.737  886.769   42.934   30.049   0.9607   29.558   0.7263 0.4915504 1.204341 
1 1 1    5   16    2 f   17.539   0.4940  307.853   16.548  324.715   28.238  299.035   20.422   17.869   0.7901   17.210   0.5933 0.6582565 0.9880922 
1 1 1    5   16    3 o   33.706   0.7299  1155.97   44.342  1177.60   83.406  1147.45   52.354   33.759   1.2353   33.653   0.7779 0.1064339 1.459813 
1 1 1    5   16    4 f   21.350   0.5357  461.317   22.415  460.142   35.371  462.105   28.976   21.303   0.8302   21.397   0.6771 -0.9482956E-01 1.071302 
1 1 1    5   16    5 o   6.4612   0.5751   39.986   6.7297   37.008   7.8554   48.200   13.046   6.0531   0.6489   6.8693   0.9496 -0.8161364 1.150132 
1 1 1    5   16    6 o   38.029   0.6330  1477.52   47.040  1486.79   60.543  1463.39   74.720   38.262   0.7912   37.797   0.9884 0.4647369 1.266087 
1 1 1    5   16    7 o   13.227   0.4712  173.699   12.156  163.905   15.375  190.024   19.850   12.750   0.6029   13.704   0.7242 -0.9536848 0.9423801 
1 1 1    5   16    8 o   20.547   0.6585  454.233   22.023  388.130   45.915  473.986   25.099   19.403   1.1832   21.691   0.5785 -2.288202 1.317067 
1 1 1    5   16    9 o   26.064   0.4882  697.450   24.569  646.990   39.536  729.198   31.360   25.240   0.7832   26.888   0.5832 -1.647724 0.9764718 
1 1 1    5   16   10 o   32.618   0.5375  1080.45   33.877  1084.42   42.780  1073.77   55.475   32.758   0.6530   32.477   0.8541 0.2811928 1.075068 
1 1 1    5   16   11 o   13.194   0.4185  172.654   10.826  188.955   17.407  162.373   13.824   13.686   0.6359   12.702   0.5442 0.9842329 0.8370039 
1 1 1    5   16   12 o   39.314   0.5724  1568.88   43.178  1566.54   53.946  1573.06   72.028   39.359   0.6853   39.269   0.9171 0.9034348E-01 1.144877 
1 1 1    5   16   13 o   10.007   0.4577  102.730   8.9940   85.501   13.214  117.602   12.277   9.2021   0.7180   10.812   0.5678 -1.609588 0.9153254 
1 1 1    5   16   14 o   9.8299   0.5176   96.371   9.9826   89.413   12.747  107.406   16.053   9.3906   0.6787   10.269   0.7816 -0.8785553 1.035168 
1 1 1    5   16   15 o   10.213   0.5680  108.122   11.255  115.134   14.569   97.741   17.726   10.657   0.6835   9.7691   0.9073 0.8880920 1.135931 
1 1 1    5   16   16 o   5.0376   0.8438   26.895   8.3269   30.402   12.650   24.214   11.061   5.3219   1.2152   4.7533   1.1711 0.5686722 1.687688 
1 1 1    5   16   17 o   5.3779   1.3562   23.211   13.429   19.756   14.372   46.951   37.679   4.3397   1.4290   6.4160   2.3054 -2.076315 2.712342 
1 1 1    5   16   18 o   4.1697   1.1038   12.796   12.812   23.668   19.078   3.8661   17.290   4.8249   1.6472   3.5146   1.4697 1.310217 2.207563 
1 1 1    5   16   19 o   4.3354   0.9719   18.050   11.150  -2.8812   17.485   32.394   14.475   3.2118   1.4113   5.4589   1.3365 -2.247146 1.943733 
1 1 1    5   16   20 o   3.7625   1.1121   8.5033   13.070   3.9384   24.954   10.229   15.343   3.9123   1.7033   3.6127   1.4304 0.2995884 2.224247 
1 1 1    5   16   21 o   3.7384   1.1687   9.3517   12.612 -12.5006   42.292   11.485   13.213   4.0265   1.9161   3.4502   1.3387 0.5763667 2.337449 
1 1 1    5   16   22 o   4.6366   1.2504   26.284   15.279 -13.8786   45.660   31.348   16.214   4.2195   2.0030   5.0537   1.4975 -0.8342233 2.500889 
1 1 1    5   16   23 o   3.8127   1.1947   5.2058   15.924   18.900   31.279   0.4150   18.501   4.4301   1.9178   3.1954   1.4253 1.234680 2.389480 
1 1 1    5   16   24 o   5.5506   1.3338   41.622   17.162   40.530   20.978   43.831   29.842   5.5564   1.7155   5.5449   2.0429 0.1149273E-01 2.667625 
1 1 1    5   17    0 o   25.158   1.0246  635.035   43.758  616.200   50.006  696.586   90.399   24.600   1.0204   25.715   1.7772 -0.000000 0.000000 
1 1 1    5   17    1 o   28.235   0.6264  812.387   33.169  814.500   57.983  811.359   40.439   28.167   1.0293   28.303   0.7144 -0.1365490 1.252894 
1 1 1    5   17    2 o   24.637   0.5106  619.070   23.033  603.604   41.783  625.821   27.606   24.350   0.8579   24.923   0.5538 -0.5728035 1.021170 
1 1 1    5   17    3 o   29.401   0.5561  877.006   31.349  876.651   52.330  877.205   39.152   29.336   0.8919   29.466   0.6644 -0.1294403 1.112140 
1 1 1    5   17    4 o   13.019   0.8427  196.610   15.759  143.314   36.640  208.708   17.456   11.651   1.5723   14.387   0.6067 -2.735747 1.685312 
1 1 1    5   17    5 o   29.275   0.6399  896.118   34.688  806.700   60.268  940.415   42.419   28.047   1.0744   30.504   0.6953 -2.456738 1.279773 
1 1 1    5   17    6 o   9.9666   0.4752  100.446   9.1761  100.771   11.632   99.909   14.930   10.001   0.5816   9.9326   0.7516 0.6792831E-01 0.9503121 
1 1 1    5   17    7 o   12.371   0.4463  152.493   10.963  136.408   14.489  174.030   16.767   11.620   0.6235   13.122   0.6389 -1.501657 0.8926739 
1 1 1    5   17    8 o   10.713   0.5022  119.123   9.9723  108.345   17.361  124.430   12.183   10.315   0.8415   11.112   0.5482 -0.7968292 1.004336 
1 1 1    5   17    9 o   22.740   0.5106  525.157   23.005  505.534   34.618  540.677   30.786   22.338   0.7748   23.141   0.6652 -0.8027706 1.021198 
1 1 1    5   17   10 f   18.778   0.6580  360.621   22.341  361.584   26.497  358.252   41.548   18.904   0.7008   18.651   1.1138 0.2527046 1.315964 
1 1 1    5   17   11 o   13.724   0.4058  189.370   11.096  193.153   16.510  186.254   14.984   13.845   0.5962   13.603   0.5508 0.2419319 0.8116882 
1 1 1    5   17   12 o   6.0951   0.7562   41.331   8.1887   45.837   10.018   32.257   14.216   6.7263   0.7447   5.4640   1.3164 1.262271 1.512455 
1 1 1    5   17   13 o   11.290   0.4876  130.270   10.520  124.424   17.483  133.588   13.172   11.069   0.7897   11.511   0.5721 -0.4420843 0.9751459 
1 1 1    5   17   14 o   5.8191   1.2313   35.544   13.233   40.848   30.079   34.271   14.736   6.0503   2.0683   5.5879   1.3365 0.4624929 2.462527 
1 1 1    5   17   15 o   6.2083   0.8318   39.666   9.6599   46.502   16.133   35.846   12.061   6.5941   1.2693   5.8224   1.0754 0.7717352 1.663617 
1 1 1    5   17   16 o   5.1458   0.9286   29.651   9.6788   23.459   14.656   34.441   12.890   4.6535   1.4334   5.6380   1.1809 -0.9845667 1.857216 
1 1 1    5   17   17 o   6.6891   0.9157   48.396   11.872   63.952   16.805   32.895   16.775   7.8864   1.0654   5.4917   1.4896 2.394673 1.831401 
1 1 1    5   17   18 o   8.7519   0.7242   71.265   11.315   96.473   22.916   63.138   13.011   9.6329   1.1895   7.8709   0.8266 1.761941 1.448444 
1 1 1    5   17   19 o   5.8328   1.3594   37.191   13.302   46.459   43.900   36.254   13.958   6.0098   2.4064   5.6557   1.2656 0.3540668 2.718859 
1 1 1    5   17   20 o   5.8542   1.3837   48.770   16.624   48.427   47.742   48.817   17.733   5.4352   2.3612   6.2733   1.4434 -0.8381410 2.767388 
1 1 1    5   17   21 o   3.8666   1.0755   13.718   12.513  -9.9000   26.603   20.427   14.179   3.4929   1.6155   4.2403   1.4202 -0.7473991 2.151019 
1 1 1    5   17   22 o   5.4219   1.1858   40.387   14.508   27.100   27.258   45.639   17.137   4.7243   1.8945   6.1196   1.4265 -1.395359 2.371559 
1 1 1    5   17   23 o   5.2471   1.3837   39.709   19.451   38.600   29.577   40.554   25.819   5.1702   2.0038   5.3241   1.9089 -0.1539826 2.767480 
1 1 1    5   18    1 o   37.151   0.6330  1373.74   42.257  1477.60   81.001  1334.91   49.532   37.955   1.0671   36.346   0.6814 1.608459 1.266066 
1 1 1    5   18    2 f   25.067   0.5296  634.196   22.718  640.900   46.266  632.066   26.079   25.072   0.9227   25.063   0.5203 0.8726120E-02 1.059240 
1 1 1    5   18    3 o   12.648   0.7262  166.833   11.113  160.440   34.162  167.590   11.752   12.384   1.3793   12.913   0.4551 -0.5296450 1.452468 
1 1 1    5   18    4 f   14.478   0.4424  208.827   12.370  223.470   20.640  200.619   15.453   14.851   0.6949   14.106   0.5477 0.7447309 0.8848295 
1 1 1    5   18    5 o   23.778   0.4019  570.378   19.107  553.745   26.920  587.263   27.123   23.427   0.5745   24.130   0.5620 -0.7032337 0.8037229 
1 1 1    5   18    6 o   11.851   0.5742  142.658   13.602  137.910   19.309  147.335   19.165   11.651   0.8286   12.050   0.7952 -0.3990192 1.148455 
1 1 1    5   18    7 o   19.932   0.4251  398.154   16.600  389.496   21.317  411.491   26.458   19.673   0.5418   20.191   0.6552 -0.5182590 0.8501860 
1 1 1    5   18    8 o   20.613   0.4174  428.463   17.116  428.488   23.053  428.432   25.550   20.623   0.5589   20.604   0.6200 0.1903152E-01 0.8347584 
1 1 1    5   18    9 o   26.726   0.5071  720.610   25.189  728.119   44.913  717.164   30.425   26.770   0.8389   26.682   0.5701 0.8888817E-01 1.014270 
1 1 1    5   18   10 f   12.486   0.5015  158.966   11.777  162.181   14.472  152.662   20.264   12.696   0.5700   12.277   0.8253 0.4193430 1.002989 
1 1 1    5   18   11 o   11.699   0.5034  136.241   11.572  123.262   14.792  156.717   18.579   11.010   0.6717   12.389   0.7498 -1.379186 1.006716 
1 1 1    5   18   12 o   14.619   0.4153  215.230   12.134  208.448   16.792  222.642   17.555   14.378   0.5839   14.859   0.5907 -0.4800472 0.8306109 
1 1 1    5   18   13 o   13.842   0.4176  194.037   11.550  196.861   16.082  191.027   16.599   13.950   0.5764   13.734   0.6043 0.2160473 0.8351104 
1 1 1    5   18   14 o   6.2824   0.7847   41.560   8.9897   41.163   15.725   41.753   10.957   6.1664   1.3151   6.3984   0.8562 -0.2319083 1.569303 
1 1 1    5   18   15 o   5.4804   0.9808   34.019   10.690   26.664   17.605   38.314   13.454   4.9828   1.5767   5.9780   1.1672 -0.9952364 1.961699 
1 1 1    5   18   16 o   8.0738   0.7347   69.041   11.476   78.185   15.168   56.799   17.550   8.7525   0.8665   7.3950   1.1866 1.357506 1.469311 
1 1 1    5   18   17 o   4.9434   0.9213   22.482   10.823   2.4998   14.412   48.331   16.391   3.1798   1.3365   6.7070   1.2684 -3.527184 1.842589 
1 1 1    5   18   18 o   2.9494   1.3994 -19.9000   22.233   0.0000   0.0000 -19.9000   22.233  ?   ?    2.9494   1.3994      ?      ? 
1 1 1    5   18   19 o   4.9798   1.4834   31.874   24.529   40.947   40.076   26.438   31.018   5.2669   2.2220   4.6927   1.9659 0.5742173 2.966841 
1 1 1    5   18   20 o   4.5927   1.1828   20.810   14.168   36.303   22.820   11.093   18.073   5.4054   1.8016   3.7801   1.5332 1.625342 2.365692 
1 1 1    5   18   21 o   4.1172   1.1924   14.310   13.987   27.200   27.474   9.7998   16.251   4.7220   1.8991   3.5123   1.4426 1.209694 2.384880 
1 1 1    5   18   22 f   4.5949   1.1238   27.454   12.687   23.419   18.349   31.149   17.562   4.3228   1.6001   4.8671   1.5784 -0.5443048 2.247653 
1 1 1    5   18   23 o   6.1099   1.6159   47.156   20.049   47.156   20.049   0.0000   0.0000   6.1099   1.6159  ?   ?       ?      ? 
1 1 1    5   19    0 f   31.439   1.1626  1052.87   56.163  1070.00   62.605  982.229  127.113   32.498   0.9652   30.381   2.1155 -0.000000 0.000000 
1 1 1    5   19    1 o   16.905   0.5244  288.907   17.675  321.766   25.508  258.555   24.515   17.836   0.7151   15.974   0.7673 1.861378 1.048885 
1 1 1    5   19    2 o   40.057   0.5559  1653.37   38.732  1570.90   75.769  1682.54   45.065   39.232   0.9656   40.882   0.5512 -1.649384 1.111871 
1 1 1    5   19    3 o   8.7802   0.5154   78.222   9.0201   83.915   12.611   72.261   12.906   9.1132   0.6919   8.4472   0.7639 0.6659679 1.030715 
1 1 1    5   19    4 o   24.706   0.4796  617.658   22.593  612.902   38.119  620.233   28.051   24.595   0.7749   24.817   0.5651 -0.2225838 0.9591340 
1 1 1    5   19    5 o   19.883   0.4696  401.076   17.841  394.025   29.891  404.977   22.236   19.716   0.7580   20.051   0.5545 -0.3350830 0.9391884 
1 1 1    5   19    6 o   21.344   0.4180  457.779   17.802  435.814   24.209  483.644   26.270   20.792   0.5822   21.897   0.5998 -1.105774 0.8359011 
1 1 1    5   19    7 o   25.526   0.4648  653.913   23.072  642.513   29.261  672.648   37.511   25.259   0.5792   25.792   0.7272 -0.5335464 0.9296631 
1 1 1    5   19    8 o   5.7436   0.6922   34.344   7.4190   33.481   12.328   34.834   9.2895   5.6209   1.1357   5.8664   0.7918 -0.2454319 1.384447 
1 1 1    5   19    9 o   12.891   0.4720  168.454   11.643  170.828   19.592  167.158   14.476   12.931   0.7576   12.852   0.5632 0.7853508E-01 0.9439767 
1 1 1    5   19   10 o   21.640   0.4823  473.505   20.872  463.348   29.540  483.631   29.494   21.405   0.6900   21.875   0.6742 -0.4690304 0.9646928 
1 1 1    5   19   11 o   21.441   0.4676  482.020   18.603  420.603   31.918  513.619   22.894   20.311   0.7857   22.571   0.5071 -2.260424 0.9351935 
1 1 1    5   19   12 o   10.678   0.4949  115.205   10.543  112.663   14.344  118.193   15.551   10.554   0.6795   10.802   0.7198 -0.2484322 0.9898880 
1 1 1    5   19   13 o   4.1521   1.1478   13.334   10.363   13.564   11.074   11.713   29.396   3.6875   1.2550   4.6167   1.9223 -0.9292035 2.295647 
1 1 1    5   19   14 o   3.5995   1.5281   1.9000   19.143   1.9000   19.143   0.0000   0.0000   3.5995   1.5281  ?   ?       ?      ? 
1 1 1    5   19   15 o   9.4313   0.5651   91.304   10.603   86.344   15.534   95.631   14.508   9.1780   0.8463   9.6847   0.7490 -0.5066576 1.130128 
1 1 1    5   19   16 o   8.2807   0.8218   74.467   11.467   66.410   21.888   77.514   13.462   7.8259   1.4519   8.7354   0.7706 -0.9094839 1.643685 
1 1 1    5   19   17 o   7.7962   0.6656   65.734   9.9301   56.708   15.845   71.571   12.743   7.2771   1.0887   8.3153   0.7662 -1.038222 1.331299 
1 1 1    5   19   18 o   4.2222   1.0734   11.789   10.123   43.800   22.717   3.8580   11.308   5.6358   1.7919   2.8086   1.1823 2.827208 2.146790 
1 1 1    5   19   19 o   4.1985   1.9671 -14.2723   41.501 -14.2723   41.501   0.0000   0.0000   4.1985   1.9671  ?   ?       ?      ? 
1 1 1    5   19   20 o   6.9466   1.8281   65.589   25.743   0.0000   0.0000   65.589   25.743  ?   ?    6.9466   1.8281      ?      ? 
1 1 1    5   19   21 o   3.8813   1.5104   16.814   16.856   0.0000   0.0000   16.814   16.856  ?   ?    3.8813   1.5104      ?      ? 
1 1 1    5   19   22 f   5.1375   1.2563   33.273   16.157   22.509   22.334   45.092   23.403   4.4601   1.7377   5.8148   1.8147 -1.354654 2.512524 
1 1 1    5   20    0 o   18.299   0.7156  338.364   26.096  338.364   26.096   0.0000   0.0000   18.299   0.7156   18.299   0.7156 -0.000000 0.000000 
1 1 1    5   20    1 f   40.513   0.6758  1676.12   54.760  1663.40   77.190  1689.00   77.698   40.358   0.9563   40.668   0.9553 -0.3102951 1.351699 
1 1 1    5   20    2 o   43.905   0.5186  1951.74   41.177  1949.18   76.769  1952.77   48.788   43.772   0.8769   44.038   0.5539 -0.2663536 1.037228 
1 1 1    5   20    3 o   53.068   0.4903  2826.57   44.817  2881.03   90.635  2808.95   51.561   53.270   0.8507   52.867   0.4877 0.4027596 0.9805746 
1 1 1    5   20    4 o   15.830   0.5184  251.873   16.414   0.0000   0.0000  251.873   16.414  ?   ?    15.830   0.5184      ?      ? 
1 1 1    5   20    5 o   13.506   0.4517  182.444   11.713  189.086   19.678  178.800   14.576   13.681   0.7192   13.332   0.5466 0.3486614 0.9033537 
1 1 1    5   20    6 o   27.089   0.4860  753.434   25.115  716.631   41.822  774.192   31.409   26.500   0.7891   27.678   0.5674 -1.178230 0.9719096 
1 1 1    5   20    7 f   29.909   0.5133  912.593   30.514  869.006   45.071  949.477   41.461   29.217   0.7713   30.602   0.6774 -1.384754 1.026571 
1 1 1    5   20    8 o   27.917   0.3844  786.589   21.417  746.308   30.788  824.358   29.812   27.215   0.5656   28.620   0.5208 -1.404161 0.7688995 
1 1 1    5   20    9 o   13.288   0.8360  188.636   13.729  178.355   40.761  189.952   14.581   12.855   1.5854   13.721   0.5313 -0.8660831 1.672035 
1 1 1    5   20   10 o   13.966   0.4481  197.348   12.244  197.816   15.775  196.640   19.418   14.003   0.5633   13.929   0.6970 0.7389736E-01 0.8961610 
1 1 1    5   20   11 o   11.328   0.5272  134.596   10.832  120.135   19.471  141.075   13.034   10.832   0.8988   11.824   0.5512 -0.9925871 1.054334 
1 1 1    5   20   12 o   15.895   0.5832  255.325   17.506  268.000   30.519  249.109   21.372   16.129   0.9461   15.661   0.6823 0.4683323 1.166466 
1 1 1    5   20   13 f   18.427   0.4255  345.203   15.390  324.025   23.769  360.490   20.195   17.922   0.6631   18.933   0.5333 -1.010763 0.8510017 
1 1 1    5   20   14 o   11.306   0.6500  134.081   14.456  122.035   21.876  143.418   19.260   10.807   1.0121   11.805   0.8158 -0.9978609 1.299991 
1 1 1    5   20   15 o   7.7628   0.8004   64.456   10.858   62.060   20.043   65.451   12.918   7.5281   1.3821   7.9975   0.8076 -0.4693651 1.600807 
1 1 1    5   20   16 o   5.8451   0.8878   42.498   9.7236   25.151   17.146   50.722   11.806   4.7089   1.5613   6.9813   0.8455 -2.272459 1.775519 
1 1 1    5   20   17 o   5.5870   1.3499   29.076   12.924   80.023   37.494   22.207   13.768   6.9044   2.3094   4.2697   1.3983 2.634634 2.699724 
1 1 1    5   20   18 o   4.3124   1.4744   20.978   15.286   0.0000   0.0000   20.978   15.286  ?   ?    4.3124   1.4744      ?      ? 
1 1 1    5   20   19 o   5.6413   1.2882   43.791   16.235   41.100   29.194   44.996   19.535   5.3699   2.0123   5.9128   1.6090 -0.5428467 2.576434 
1 1 1    5   20   20 o   5.0122   1.0291   36.658   12.682   6.3251   25.401   46.730   14.637   3.7326   1.6671   6.2918   1.2071 -2.559278 2.058241 
1 1 1    5   20   21 o   4.0331   1.2466   2.6744   21.180 -33.2000   33.775   25.925   27.191   3.3485   1.6234   4.7176   1.8921 -1.369141 2.493113 
1 1 1    5   21    0 o   24.966   1.7778  669.125   87.737   0.0000   0.0000  669.125   87.737   24.966   1.7778   24.966   1.7778 -0.000000 0.000000 
1 1 1    5   21    1 o   13.841   0.7999  196.200   22.143   0.0000   0.0000  196.200   22.143  ?   ?    13.841   0.7999      ?      ? 
1 1 1    5   21    2 o   14.903   0.7197  226.152   21.450   0.0000   0.0000  226.152   21.450  ?   ?    14.903   0.7197      ?      ? 
1 1 1    5   21    3 o   24.072   0.8910  613.080   21.129  594.909   80.876  614.411   21.890   23.426   1.7262   24.719   0.4428 -1.293188 1.782088 
1 1 1    5   21    4 f   25.098   0.5610  639.449   28.126  638.400   40.796  640.400   38.829   25.069   0.8137   25.127   0.7726 -0.5853462E-01 1.122081 
1 1 1    5   21    5 o   27.244   0.5181  751.858   28.225  755.792   40.316  748.076   39.529   27.311   0.7381   27.176   0.7273 0.1345863 1.036197 
1 1 1    5   21    6 o   30.660   0.9529  915.699   30.871  902.709   32.050  1082.53  114.859   29.920   0.5356   31.400   1.8289 -1.480543 1.905761 
1 1 1    5   21    7 o   11.537   0.4943  140.485   10.727  118.631   17.723  153.119   13.475   10.764   0.8232   12.310   0.5474 -1.545063 0.9885738 
1 1 1    5   21    8 o   10.518   0.7130  113.153   14.981  116.925   21.839  109.800   20.589   10.680   1.0225   10.356   0.9941 0.3235607 1.426051 
1 1 1    5   21    9 o   5.7665   0.9224   36.289   8.0729   33.663   20.492   36.772   8.7832   5.5186   1.6942   6.0144   0.7302 -0.4958081 1.844812 
1 1 1    5   21   10 o   4.8930   0.8182   26.379   8.2808   16.288   12.257   34.853   11.232   3.9782   1.3201   5.8079   0.9669 -1.829779 1.636334 
1 1 1    5   21   11 o   5.1594   0.8417   22.161   9.1029   50.400   15.980   8.5967   11.076   7.0136   1.1392   3.3052   1.2393 3.708440 1.683329 
1 1 1    5   21   12 o   5.5283   0.7840   35.031   8.5027   50.664   11.575   16.712   12.530   7.0329   0.8230   4.0237   1.3347 3.009170 1.568028 
1 1 1    5   21   13 o   5.7445   0.8260   35.576   9.2664   41.858   12.667   28.345   13.591   6.3826   0.9923   5.1065   1.3208 1.276125 1.652048 
1 1 1    5   21   14 o   8.8393   1.1582   82.112   10.797  110.241   39.461   79.836   11.225   8.8731   2.2271   8.8055   0.6374 0.6762409E-01 2.316495 
1 1 1    5   21   15 o   9.7398   0.5861  104.494   10.209   86.421   18.231  112.749   12.322   8.9845   1.0146   10.495   0.5870 -1.510525 1.172182 
1 1 1    5   21   16 o   3.8113   1.0623   7.7457   13.349 -10.4964   18.258   28.700   19.568   2.8249   1.3174   4.7977   1.6668 -1.972739 2.124588 
1 1 1    5   21   17 o   6.6204   1.0728   56.860   11.534   43.400   27.382   59.763   12.717   5.7095   1.9724   7.5314   0.8443 -1.821914 2.145530 
1 1 1    5   21   18 o   6.0340   1.3739   52.277   19.394   41.100   29.167   61.135   25.965   5.3935   2.0132   6.6744   1.8702 -1.280927 2.747878 
1 1 1    5   21   19 o   3.5255   1.0787   7.7407   13.928   3.6406   22.109   10.439   17.934   3.4851   1.5561   3.5659   1.4944 -0.8079934E-01 2.157452 
1 1 1    5   21   20 o   3.8097   1.8816 -59.7468   52.189   0.0000   0.0000 -59.7468   52.189  ?   ?    3.8097   1.8816      ?      ? 
1 1 1    5   22    1 o   23.702   1.2289  621.598   58.135  577.290   81.914  666.565   82.522   22.770   1.7987   24.635   1.6749 -1.864790 2.457798 
1 1 1    5   22    2 o   16.959   0.4723  288.381   14.777  302.000   26.917  282.505   17.680   17.193   0.7828   16.725   0.5285 0.4672508 0.9445319 
1 1 1    5   22    3 o   28.829   1.0307  898.624   29.921  871.398  110.818  900.765   31.075   27.777   1.9948   29.882   0.5200 -2.104477 2.061421 
1 1 1    5   22    4 o   13.863   0.4735  193.327   13.130   0.0000   0.0000  193.327   13.130  ?   ?    13.863   0.4735      ?      ? 
1 1 1    5   22    5 o   8.3227   0.6301   69.914   10.488   0.0000   0.0000   69.914   10.488  ?   ?    8.3227   0.6301      ?      ? 
1 1 1    5   22    6 o   23.138   0.6529  548.423   22.900  549.953   54.587  548.096   25.228   22.967   1.1884   23.309   0.5412 -0.3420467 1.305815 
1 1 1    5   22    7 o   21.494   0.5054  461.431   20.246  497.200   36.428  445.444   24.354   22.016   0.8273   20.973   0.5806 1.042940 1.010743 
1 1 1    5   22    8 o   14.322   0.8966  232.239   19.471  184.457   43.279  244.365   21.802   13.114   1.6501   15.531   0.7019 -2.416331 1.793153 
1 1 1    5   22    9 o   18.152   0.5984  331.775   21.725   0.0000   0.0000  331.775   21.725  ?   ?    18.152   0.5984      ?      ? 
1 1 1    5   22   10 o   20.645   0.4967  431.613   20.088  423.320   25.820  444.332   31.976   20.429   0.6319   20.861   0.7664 -0.4318542 0.9933222 
1 1 1    5   22   11 f   9.0254   0.7282   84.781   13.033   90.780   17.771   77.800   19.172   9.3963   0.9456   8.6546   1.1076 0.7416782 1.456375 
1 1 1    5   22   12 o   8.4967   0.5538   74.126   9.3808   78.576   13.958   70.459   12.669   8.7226   0.8001   8.2708   0.7659 0.4518232 1.107573 
1 1 1    5   22   13 o   7.4213   0.5752   54.472   8.1508   66.289   14.266   48.744   9.9316   7.9621   0.8958   6.8805   0.7217 1.081593 1.150395 
1 1 1    5   22   14 o   4.6771   0.9967   27.699   10.014   21.200   18.458   30.410   11.922   4.2546   1.5989   5.0996   1.1905 -0.8450041 1.993458 
1 1 1    5   22   15 o   3.4353   1.1441 -16.7686   19.624 -36.7142   35.484  -7.9803   23.554   3.4911   1.6856   3.3796   1.5474 0.1115453 2.288198 
1 1 1    5   22   16 o   7.2163   1.0153   60.624   14.271   78.828   22.387   48.162   18.522   8.2075   1.3638   6.2251   1.5044 1.982386 2.030566 
1 1 1    5   22   17 o   4.5830   1.3497   18.057   14.760   42.718   41.542   14.494   15.790   5.3952   2.2684   3.7708   1.4633 1.624454 2.699482 
1 1 1    5   22   18 o   7.3872   1.1619   75.335   15.671   61.900   29.664   80.536   18.457   6.3198   2.0516   8.4545   1.0915 -2.134681 2.323897 
1 1 1    5   22   19 o   4.6245   1.8614   24.097   26.418   0.0000   0.0000   24.097   26.418  ?   ?    4.6245   1.8614      ?      ? 
1 1 1    5   23    1 o   45.839   0.4945  2139.15   45.239  2134.37   61.991  2144.60   66.169   45.811   0.6766   45.868   0.7213 -0.5724716E-01 0.9889652 
1 1 1    5   23    2 o   15.888   0.7564  258.056   14.085  269.796   45.544  256.815   14.811   15.815   1.4399   15.960   0.4640 -0.1453457 1.512813 
1 1 1    5   23    3 o   44.440   0.5246  1994.77   46.630   0.0000   0.0000  1994.77   46.630  ?   ?    44.440   0.5246      ?      ? 
1 1 1    5   23    4 o   30.777   0.7823  996.404   41.409  949.021   82.045  1012.60   47.966   29.997   1.3675   31.556   0.7600 -1.558729 1.564532 
1 1 1    5   23    5 o   31.586   0.4713  1026.94   28.086  942.113   47.401  1072.84   34.865   30.510   0.7768   32.661   0.5337 -2.150957 0.9425004 
1 1 1    5   23    6 o   16.652   0.7471  280.302   24.880   0.0000   0.0000  280.302   24.880  ?   ?    16.652   0.7471      ?      ? 
1 1 1    5   23    7 o   18.225   0.4432  334.932   15.731  340.912   25.408  331.215   20.033   18.333   0.6929   18.117   0.5529 0.2161179 0.8864757 
1 1 1    5   23    8 o   18.966   0.5396  370.166   20.392  348.098   29.528  390.289   28.197   18.399   0.8024   19.533   0.7218 -1.134537 1.079279 
1 1 1    5   23    9 f   11.702   0.5766  138.957   12.221  140.400   22.769  138.373   14.484   11.700   0.9730   11.703   0.6188 -0.2518654E-02 1.153118 
1 1 1    5   23   10 o   14.031   0.6116  204.222   17.126  187.924   23.435  222.900   25.088   13.428   0.8726   14.635   0.8572 -1.206730 1.223206 
1 1 1    5   23   11 o   17.783   0.4468  319.860   15.890   0.0000   0.0000  319.860   15.890  ?   ?    17.783   0.4468      ?      ? 
1 1 1    5   23   12 o   5.8865   1.1366   39.307   12.897   0.0000   0.0000   39.307   12.897  ?   ?    5.8865   1.1366      ?      ? 
1 1 1    5   23   13 o   7.2527   0.8653   58.374   11.936   63.026   19.389   55.535   15.147   7.3539   1.3686   7.1515   1.0590 0.2023444 1.730514 
1 1 1    5   23   14 o   4.0650   1.2366   9.2684   17.968   9.0000   23.500   9.6461   27.879   3.9487   1.6851   4.1814   1.8104 -0.2327712 2.473251 
1 1 1    5   23   15 o   6.5364   1.2353   57.324   16.581   65.533   23.716   49.474   23.191   7.0645   1.6993   6.0082   1.7933 1.056307 2.470562 
1 1 1    5   23   16 o   4.3852   1.4488   5.6030   31.108   6.0042   40.418   5.0199   48.724   4.2926   1.9875   4.4778   2.1085 -0.1852059 2.897583 
1 1 1    5   23   17 o   5.0380   1.1513   34.969   13.808   17.400   27.778   40.735   15.913   4.2986   1.8332   5.7773   1.3934 -1.478735 2.302592 
1 1 1    5   23   18 o   2.9252   1.2874   0.1857   14.602   0.0000   0.0000   0.1857   14.602  ?   ?    2.9252   1.2874      ?      ? 
1 1 1    5   24    0 o   24.505   1.7351  634.871   84.058   0.0000   0.0000  634.871   84.058   24.505   1.7351   24.505   1.7351 -0.000000 0.000000 
1 1 1    5   24    1 o   20.964   0.5568  447.465   22.986  350.200   31.611  556.600   33.485   18.514   0.8537   23.415   0.7150 -4.901003 1.113612 
1 1 1    5   24    2 o   21.946   0.4494  484.826   19.725   0.0000   0.0000  484.826   19.725  ?   ?    21.946   0.4494      ?      ? 
1 1 1    5   24    3 o   24.191   1.0130  683.134   26.354  564.396   86.686  695.226   27.663   22.156   1.9562   26.225   0.5274 -4.068554 2.026093 
1 1 1    5   24    4 o   19.959   0.9312  472.534   17.913  374.328   65.575  480.453   18.621   18.085   1.8130   21.832   0.4265 -3.747040 1.862441 
1 1 1    5   24    5 o   25.320   0.4546  658.341   21.857  624.666   36.735  676.794   27.194   24.752   0.7421   25.889   0.5252 -1.136471 0.9091169 
1 1 1    5   24    6 f   16.488   0.5574  272.859   18.129  296.900   28.521  256.560   23.484   17.073   0.8353   15.903   0.7384 1.170496 1.114838 
1 1 1    5   24    7 o   9.6816   0.6063   96.637   11.707   87.366   16.049  107.180   17.115   9.1809   0.8741   10.182   0.8404 -1.001483 1.212566 
1 1 1    5   24    8 o   9.7877   0.8874  100.990   17.370   0.0000   0.0000  100.990   17.370  ?   ?    9.7877   0.8874      ?      ? 
1 1 1    5   24    9 o   11.211   0.8102  121.416   12.865  157.192   35.001  115.828   13.833   11.792   1.4841   10.630   0.6507 1.162112 1.620455 
1 1 1    5   24   10 o   6.1237   1.0162   42.161   12.057   64.500   20.310   30.003   14.984   7.3018   1.4419   4.9456   1.4324 2.356223 2.032422 
1 1 1    5   24   11 o   10.251   0.6070  117.371   9.8184   99.761   21.076  122.252   11.096   9.5528   1.1031   10.950   0.5067 -1.396845 1.213929 
1 1 1    5   24   12 o   5.6119   0.9765   37.468   10.427   32.080   19.677   39.572   12.295   5.1419   1.6710   6.0818   1.0108 -0.9399276 1.952932 
1 1 1    5   24   13 f   12.617   0.7055  173.423   17.729  154.626   23.980  196.080   26.328   11.854   1.0115   13.381   0.9838 -1.527780 1.411018 
1 1 1    5   24   14 o   5.3760   1.3232   39.024   17.878   51.200   25.815   27.800   24.784   6.0357   1.9092   4.7163   1.8325 1.319374 2.646309 
1 1 1    5   24   15 o   8.2194   1.8596   94.400   29.856   94.400   29.856   0.0000   0.0000   8.2194   1.8596  ?   ?       ?      ? 
1 1 1    5   24   16 o   5.7285   1.0700   40.493   12.920   54.901   18.669   27.252   17.898   6.7565   1.4264   4.7004   1.5955 2.056057 2.140099 
1 1 1    5   25    1 o   15.045   0.6984  232.238   21.013   0.0000   0.0000  232.238   21.013  ?   ?    15.045   0.6984      ?      ? 
1 1 1    5   25    2 o   32.388   0.5195  1066.65   33.654   0.0000   0.0000  1066.65   33.654  ?   ?    32.388   0.5195      ?      ? 
1 1 1    5   25    3 o   20.600   0.5434  433.650   22.389   0.0000   0.0000  433.650   22.389  ?   ?    20.600   0.5434      ?      ? 
1 1 1    5   25    4 f   11.335   0.6428  131.914   14.573   0.0000   0.0000  131.914   14.573  ?   ?    11.335   0.6428      ?      ? 
1 1 1    5   25    5 o   24.449   0.4440  604.450   21.713   0.0000   0.0000  604.450   21.713  ?   ?    24.449   0.4440      ?      ? 
1 1 1    5   25    6 o   10.036   0.8521  107.606   14.701  116.147   29.802  104.859   16.900   10.067   1.4801   10.005   0.8446 0.6237316E-01 1.704124 
1 1 1    5   25    7 o   16.279   0.5733  272.728   18.664   0.0000   0.0000  272.728   18.664  ?   ?    16.279   0.5733      ?      ? 
1 1 1    5   25    8 o   7.9931   0.8102   71.760   12.927   69.222   17.647   74.700   18.992   7.8587   1.1228   8.1275   1.1684 -0.2687693 1.620383 
1 1 1    5   25    9 o   12.243   0.8780  149.410   16.563  190.954   40.396  141.015   18.159   12.836   1.5736   11.650   0.7794 1.185694 1.756023 
1 1 1    5   25   10 o   10.770   0.5391  122.923   11.318  110.263   17.513  132.002   14.831   10.228   0.8561   11.312   0.6555 -1.083386 1.078262 
1 1 1    5   25   11 o   12.862   0.5423  165.331   11.127  192.000   25.582  159.108   12.357   13.260   0.9647   12.463   0.4958 0.7965899 1.084585 
1 1 1    5   25   12 o   7.8420   1.1435   79.905   17.003   66.000   27.679   88.332   21.548   6.8698   1.9331   8.8143   1.2223 -1.944512 2.287092 
1 1 1    5   25   13 o   5.4296   1.1766   37.460   13.537   29.998   16.755   51.493   22.976   4.8018   1.5401   6.0573   1.7793 -1.255495 2.353243 
1 1 1    5   25   14 o   5.9919   1.0978   46.728   12.986   39.837   22.950   49.973   15.750   5.4345   1.8065   6.5493   1.2480 -1.114781 2.195667 
1 1 1    5   25   15 o   5.7682   1.1242   38.808   12.452   51.024   23.221   33.878   14.752   6.2237   1.7774   5.3128   1.3770 0.9108601 2.248359 
1 1 1    5   26    1 o   17.702   0.8705  336.200   30.818   0.0000   0.0000  336.200   30.818  ?   ?    17.702   0.8705      ?      ? 
1 1 1    5   26    2 o   30.270   0.4987  938.987   30.192   0.0000   0.0000  938.987   30.192  ?   ?    30.270   0.4987      ?      ? 
1 1 1    5   26    3 o   13.390   0.7614  189.671   20.392   0.0000   0.0000  189.671   20.392  ?   ?    13.390   0.7614      ?      ? 
1 1 1    5   26    4 o   16.853   0.5939  292.637   20.018   0.0000   0.0000  292.637   20.018  ?   ?    16.853   0.5939      ?      ? 
1 1 1    5   26    5 o   6.3525   1.8525   51.479   24.986   51.479   24.986   0.0000   0.0000   6.3525   1.8525  ?   ?       ?      ? 
1 1 1    5   26    6 o   11.564   0.9235  154.471   17.430  135.242   35.625  160.523   19.986   10.715   1.6623   12.413   0.8050 -1.698231 1.846984 
1 1 1    5   26    7 o   21.804   0.7543  495.740   32.892   0.0000   0.0000  495.740   32.892  ?   ?    21.804   0.7543      ?      ? 
1 1 1    5   26    8 o   10.066   0.4855  105.889   9.7671  107.055   14.116  104.818   13.528   10.112   0.6980   10.020   0.6750 0.9167194E-01 0.9709933 
1 1 1    5   26    9 f   16.031   0.5669  264.615   18.177   0.0000   0.0000  264.615   18.177  ?   ?    16.031   0.5669      ?      ? 
1 1 1    5   26   10 o   9.0306   0.7818   87.806   13.625   61.477   17.719  125.900   21.313   7.3410   1.2069   10.720   0.9941 -3.379186 1.563546 
1 1 1    5   26   11 o   5.9858   1.0257   51.476   12.747   26.600   23.688   61.617   15.124   4.5279   1.7821   7.4437   1.0159 -2.915746 2.051357 
1 1 1    5   26   12 o   5.4978   1.1260   38.022   13.780   53.668   20.007   23.900   19.008   6.5449   1.5520   4.4507   1.6318 2.094128 2.251987 
1 1 1    5   26   13 o   4.7564   1.1381   26.775   12.545   22.545   15.802   33.986   20.633   4.3639   1.4989   5.1490   1.7129 -0.7851076 2.276155 
1 1 1    5   27    1 o   11.386   1.6149  157.783   36.774   0.0000   0.0000  157.783   36.774  ?   ?    11.386   1.6149      ?      ? 
1 1 1    5   27    2 f   11.409   0.8475  138.473   19.340   0.0000   0.0000  138.473   19.340  ?   ?    11.409   0.8475      ?      ? 
1 1 1    5   27    3 o   6.1428   1.2532   44.400   14.875   0.0000   0.0000   44.400   14.875  ?   ?    6.1428   1.2532      ?      ? 
1 1 1    5   27    4 o   9.4212   0.6729   97.404   12.536   83.400   17.946  110.749   17.518   8.6856   1.0331   10.157   0.8624 -1.471354 1.345734 
1 1 1    5   27    5 o   12.071   0.9102  159.369   18.147  184.654   39.180  152.464   20.475   12.198   1.6060   11.944   0.8571 0.2535639 1.820393 
1 1 1    5   27    7 f   8.8378   1.0414   86.464   18.407   0.0000   0.0000   86.464   18.407  ?   ?    8.8378   1.0414      ?      ? 
1 1 1    5   27    9 o   8.0340   0.7722   71.756   11.619   73.100   20.225   71.094   14.196   7.9368   1.2741   8.1311   0.8729 -0.1943107 1.544475 
1 1 1    5   27   10 f   4.9904   1.1365   28.554   11.090   0.0000   0.0000   28.554   11.090  ?   ?    4.9904   1.1365      ?      ? 
1 1 1    5   27   11 o   3.6621   1.4054   13.241   14.445   13.241   14.445   0.0000   0.0000   3.6621   1.4054  ?   ?       ?      ? 
1 1 1    5   28    2 o   4.4949   1.4935   25.600   15.687   0.0000   0.0000   25.600   15.687  ?   ?    4.4949   1.4935      ?      ? 
1 1 1    5   28    3 o   5.9029   1.3718   43.100   15.887   0.0000   0.0000   43.100   15.887  ?   ?    5.9029   1.3718      ?      ? 
1 1 1    5   28    4 f   7.8725   0.7845   66.064   12.352   0.0000   0.0000   66.064   12.352  ?   ?    7.8725   0.7845      ?      ? 
1 1 1    5   28    5 o   12.320   1.0190  185.333   19.195  172.646   42.389  188.605   21.529   11.329   1.8708   13.311   0.8087 -1.981611 2.038069 
1 1 1    5   28    6 o   9.6733   0.7027   97.714   13.595   0.0000   0.0000   97.714   13.595  ?   ?    9.6733   0.7027      ?      ? 
1 1 1    5   28    7 o   7.7965   0.9017   68.943   13.592   56.400   18.294   84.400   20.307   6.8974   1.3744   8.6956   1.1677 -1.798145 1.803439 
1 1 1    5   28    8 o   8.2052   0.8193   82.455   11.373   56.200   19.394   96.216   14.040   6.8160   1.4662   9.5944   0.7317 -2.778437 1.638649 
1 1 1    5   29    1 f   6.6567   1.2593   51.297   16.151   0.0000   0.0000   51.297   16.151  ?   ?    6.6567   1.2593      ?      ? 
1 1 1    6    0    1 o   76.026   2.4175  5856.99  364.341  6186.40  502.940  5493.22  528.523   78.338   3.2225   73.715   3.6046 -0.000000 0.000000 
1 1 1    6    0    2 o   65.879   1.7203  4367.29  225.824  4548.92  319.746  4186.52  318.982   67.259   2.3838   64.499   2.4811 -0.000000 0.000000 
1 1 1    6    0    3 o   99.215   3.0678  9972.33  606.062  9838.90  856.721 10106.00  857.481   98.539   4.3667   99.891   4.3103 -0.000000 0.000000 
1 1 1    6    0    4 f   44.081   1.2115  1953.99  106.441  1960.74  150.370  1947.20  150.690   44.158   1.7084   44.003   1.7182 -0.000000 0.000000 
1 1 1    6    0    5 o   35.581   1.4820  1245.92   90.174  1352.32  184.470  1212.51  103.365   36.454   2.5591   34.707   1.4954 -0.000000 0.000000 
1 1 1    6    0    6 o   41.022   1.1669  1694.09   95.375  1659.17  134.179  1729.76  135.594   40.591   1.6591   41.453   1.6414 -0.000000 0.000000 
1 1 1    6    0    7 o   29.246   1.2236  817.858   61.864  772.269   70.847  964.217  126.940   27.687   1.2857   30.804   2.0823 -0.000000 0.000000 
1 1 1    6    0    8 f   34.189   1.0326  1177.26   70.298  1148.09   99.269  1206.61   99.565   33.759   1.4767   34.619   1.4437 -0.000000 0.000000 
1 1 1    6    0    9 o   90.828   2.4418  8357.79  442.026  8169.38  624.805  8546.59  625.433   89.786   3.4914   91.871   3.4146 -0.000000 0.000000 
1 1 1    6    0   10 o   11.945   0.6306  145.143   14.865  139.654   20.872  150.793   21.175   11.710   0.9036   12.181   0.8797 -0.000000 0.000000 
1 1 1    6    0   11 f   59.217   1.5836  3551.13  186.936  3565.09  264.117  3537.13  264.620   59.336   2.2328   59.097   2.2462 -0.000000 0.000000 
1 1 1    6    0   12 o   8.5260   0.8711   75.127   14.498   75.127   14.498   0.0000   0.0000   8.5260   0.8711   8.5260   0.8711 -0.000000 0.000000 
1 1 1    6    0   13 f   11.989   0.6074  146.330   14.389  150.083   20.541  142.715   20.162   12.143   0.8556   11.835   0.8623 -0.000000 0.000000 
1 1 1    6    0   14 o   21.868   0.6851  483.900   29.829  477.741   42.009  490.162   42.362   21.727   0.9712   22.010   0.9666 -0.000000 0.000000 
1 1 1    6    0   15 o   4.8629   1.0135   39.680   10.949   51.130   12.475   1.2796   22.846   6.9401   0.9491   2.7857   1.7911 -0.000000 0.000000 
1 1 1    6    0   16 o   2.6154   1.1550   4.3594   10.179   2.8501   11.473   9.9414   22.065   2.1155   1.3222   3.1152   1.8943 -0.000000 0.000000 
1 1 1    6    0   17 o   8.7788   0.7446   82.564   12.187   95.788   16.838   68.016   17.661   9.6220   0.8926   7.9357   1.1921 -0.000000 0.000000 
1 1 1    6    0   18 o   5.9901   1.4833   53.192   16.428   58.500   18.890   36.714   33.281   7.1556   1.4982   4.8245   2.5604 -0.000000 0.000000 
1 1 1    6    0   19 o   4.0405   1.5421   21.458   14.831   32.482   31.952   18.431   16.744   4.5897   2.4855   3.4912   1.8260 -0.000000 0.000000 
1 1 1    6    0   20 o   3.1627   1.3616   10.452   14.892   11.184   17.423   8.4649   28.692   2.9810   1.7452   3.3443   2.0905 -0.000000 0.000000 
1 1 1    6    0   21 o   4.7177   1.6804   35.181   19.122   39.175   31.287   32.800   24.160   4.8949   2.5125   4.5405   2.2321 -0.000000 0.000000 
1 1 1    6    0   22 o   4.4573   1.7123   30.187   19.305   29.800   21.798   31.596   41.567   4.3397   2.1225   4.5749   2.6874 -0.000000 0.000000 
1 1 1    6    0   23 o   5.5220   1.4478   42.829   14.808   41.137   20.107   44.833   21.888   5.4107   2.0028   5.6332   2.0911 -0.000000 0.000000 
1 1 1    6    0   24 o   4.4860   1.8455   29.740   27.317   27.167   39.127   32.186   38.155   4.3868   2.5930   4.5853   2.6268 -0.000000 0.000000 
1 1 1    6    0   25 f   4.4208   2.1973   32.420   23.516   0.0000   0.0000   32.420   23.516   4.4208   2.1973   4.4208   2.1973 -0.000000 0.000000 
1 1 1    6    0   26 o   2.0636   1.4472 -18.3328   22.661 -18.3328   22.661   0.0000   0.0000   2.0636   1.4472   2.0636   1.4472 -0.000000 0.000000 
1 1 1    6    0   27 o   2.6792   1.8214  -8.0000   29.637   0.0000   0.0000  -8.0000   29.637   2.6792   1.8214   2.6792   1.8214 -0.000000 0.000000 
1 1 1    6    0   28 o   2.6386   1.2485  -2.0208   18.473   5.3383   25.389 -10.3000   26.929   2.8276   1.8437   2.4497   1.6840 -0.000000 0.000000 
1 1 1    6    0   29 o   5.3295   2.4800   50.616   29.363   50.616   29.363   0.0000   0.0000   5.3295   2.4800   5.3295   2.4800 -0.000000 0.000000 
1 1 1    6    1    0 o   53.542   3.7047  2919.03  392.361   0.0000   0.0000  2919.03  392.361   53.542   3.7047   53.542   3.7047 -0.000000 0.000000 
1 1 1    6    1    1 o   80.992   1.8005  6619.79  285.254  6413.54  449.491  6758.87  369.104   79.896   2.8130   82.088   2.2482 -2.192703 3.601027 
1 1 1    6    1    2 o   78.435   1.9532  6335.23  278.984  5807.90  502.991  6569.53  335.283   75.932   3.3121   80.937   2.0713 -5.004524 3.906415 
1 1 1    6    1    3 o   36.698   0.8014  1336.95   57.296  1396.60   93.050  1300.52   72.715   37.348   1.2457   36.048   1.0086 1.299938 1.602828 
1 1 1    6    1    4 o   59.862   1.5286  3643.67  162.548  3702.52  191.122  3489.80  309.031   60.795   1.5719   58.929   2.6220 1.865047 3.057107 
1 1 1    6    1    5 o   33.681   0.9160  1138.57   61.141  1118.81   92.537  1153.88   81.453   33.417   1.3846   33.945   1.1998 -0.5275993 1.832096 
1 1 1    6    1    6 o   22.680   0.5206  514.772   23.613  515.837   33.344  513.701   33.445   22.703   0.7343   22.656   0.7381 0.4716110E-01 1.041183 
1 1 1    6    1    7 f   21.122   0.8027  444.432   32.981  457.094   53.586  436.711   41.845   21.359   1.2544   20.885   1.0018 0.4743862 1.605348 
1 1 1    6    1    8 o   19.580   0.5926  384.468   21.758  381.703   38.019  385.815   26.533   19.524   0.9737   19.636   0.6756 -0.1120167 1.185120 
1 1 1    6    1    9 o   27.813   0.5939  774.178   33.034  765.147   46.263  783.573   47.184   27.647   0.8367   27.978   0.8432 -0.3306923 1.187873 
1 1 1    6    1   10 f   64.662   1.2031  4197.94  155.427  4041.14  213.842  4373.54  226.300   63.387   1.6868   65.936   1.7161 -2.548809 2.406266 
1 1 1    6    1   11 o   29.029   0.6220  842.309   36.039  886.097   53.080  804.860   49.088   29.726   0.8928   28.333   0.8663 1.393036 1.244027 
1 1 1    6    1   12 o   22.036   0.4856  486.309   21.374  504.419   31.219  470.329   29.325   22.420   0.6962   21.651   0.6772 0.7687988 0.9712678 
1 1 1    6    1   13 o   23.897   0.5175  573.276   24.719  562.683   34.252  584.788   35.708   23.668   0.7236   24.126   0.7400 -0.4579411 1.035010 
1 1 1    6    1   14 f   5.3572   0.6148   29.215   6.3392   22.725   8.5877   36.984   9.3967   4.6567   0.9542   6.0577   0.7756 -1.401011 1.229624 
1 1 1    6    1   15 o   3.2124   0.8990   6.7479   8.1001  -6.2995   17.661   10.223   9.1153   3.1186   1.3917   3.3062   1.1383 -0.1876588 1.797924 
1 1 1    6    1   16 o   9.5738   0.4624   92.475   8.8516   89.394   12.416   95.660   12.623   9.4109   0.6597   9.7367   0.6482 -0.3258247 0.9248322 
1 1 1    6    1   17 o   4.9027   0.8027   25.351   7.6554   23.019   10.074   28.536   11.777   4.6425   1.1016   5.1629   1.1679 -0.5204439 1.605408 
1 1 1    6    1   18 o   6.4191   0.6797   41.924   8.6997   44.584   12.928   39.722   11.761   6.6017   0.9791   6.2365   0.9429 0.3652477 1.359339 
1 1 1    6    1   19 o   4.0923   1.0285   15.005   10.848   20.967   15.134   8.7057   15.557   4.5201   1.4652   3.6644   1.4436 0.8556080 2.056926 
1 1 1    6    1   20 o   3.2339   0.8243   3.0994   9.2526 -32.4886   16.642   19.020   11.131   2.2229   1.0909   4.2450   1.2361 -2.022045 1.648636 
1 1 1    6    1   21 o   4.2348   0.9621   18.018   9.7617   26.782   13.743   9.0935   13.868   4.9466   1.3510   3.5231   1.3702 1.423516 1.924249 
1 1 1    6    1   22 o   3.2738   1.0107  -2.5914   11.606  -6.5589   13.945   6.3519   20.936   2.6713   1.2105   3.8764   1.6188 -1.205034 2.021348 
1 1 1    6    1   23 o   3.7942   1.5585   7.7492   18.968   0.0000   0.0000   7.7492   18.968  ?   ?    3.7942   1.5585      ?      ? 
1 1 1    6    1   24 o   4.3293   1.2693   8.9758   18.116   3.8000   25.441   14.300   25.803   4.0932   1.7502   4.5653   1.8389 -0.4720879 2.538620 
1 1 1    6    1   25 o   3.4129   1.0019   5.7004   11.322   2.1313   15.958   9.3181   16.067   3.2148   1.3807   3.6110   1.4523 -0.3961921 2.003815 
1 1 1    6    1   26 o   4.4410   1.0913   23.301   14.869   40.099   17.782 -15.7549   27.113   5.6151   1.5380   3.2670   1.5487 2.348105 2.182664 
1 1 1    6    1   27 o   4.8780   1.2810   26.099   18.351   4.2318   26.175   47.238   25.736   3.8482   1.7072   5.9077   1.9103 -2.059523 2.561930 
1 1 1    6    1   28 o   6.0213   1.7070   34.324   21.918   18.740   23.401  145.676   62.555   4.1842   1.7263   7.8584   2.9454 -3.674241 3.414036 
1 1 1    6    1   29 o   4.4461   1.2970   18.659   19.211   6.5929   27.449   30.242   26.895   3.9692   1.7551   4.9229   1.9100 -0.9537141 2.593952 
1 1 1    6    2    1 o   63.975   1.2982  4089.61  161.638  4155.90  261.562  4048.65  205.595   64.378   2.0315   63.573   1.6170 0.8040848 2.596445 
1 1 1    6    2    2 o   87.772   1.8067  7725.11  313.954  7863.47  481.190  7622.55  414.280   88.426   2.7209   87.119   2.3777 1.307007 3.613383 
1 1 1    6    2    3 o   75.726   1.4263  5758.48  215.750  6053.86  304.001  5458.73  306.245   77.691   1.9565   73.760   2.0760 3.931305 2.852602 
1 1 1    6    2    4 o   68.523   1.3064  4710.40  178.856  4790.72  248.650  4624.29  257.461   69.133   1.7983   67.913   1.8955 1.220352 2.612857 
1 1 1    6    2    5 o   73.304   1.6641  5404.22  243.214  5463.23  359.199  5354.26  330.503   73.656   2.4384   72.953   2.2652 0.7034988 3.328158 
1 1 1    6    2    6 o   16.268   0.4341  264.826   14.120  269.708   19.904  259.882   20.033   16.419   0.6062   16.117   0.6215 0.3020649 0.8681543 
1 1 1    6    2    7 o   17.447   0.6262  304.840   21.637  304.239   32.969  305.295   28.677   17.431   0.9457   17.464   0.8211 -0.3311920E-01 1.252405 
1 1 1    6    2    8 o   45.877   1.1961  2104.04  108.434  2171.46  167.940  2055.84  142.001   46.492   1.8061   45.263   1.5686 1.229107 2.392215 
1 1 1    6    2    9 o   51.770   1.1312  2651.74  113.216  2548.97  141.635  2833.62  188.422   50.421   1.4045   53.120   1.7736 -2.699257 2.262340 
1 1 1    6    2   10 o   46.619   1.0921  2188.02   96.941  2194.62  120.092  2175.68  164.240   46.759   1.2842   46.479   1.7668 0.2796516 2.184179 
1 1 1    6    2   11 o   10.325   0.4228  106.615   8.7161  115.800   12.560   98.083   12.105   10.754   0.5840   9.8965   0.6116 0.8574018 0.8456253 
1 1 1    6    2   12 o   25.804   0.5446  668.886   27.956  671.491   41.791  666.776   37.610   25.843   0.8085   25.765   0.7299 0.7802963E-01 1.089247 
1 1 1    6    2   13 f   13.446   0.4140  181.346   11.134  182.707   15.752  179.988   15.740   13.497   0.5836   13.396   0.5875 0.1010628 0.8280779 
1 1 1    6    2   14 o   7.6590   0.4748   58.896   7.2446   52.055   10.013   66.409   10.494   7.1916   0.6962   8.1265   0.6457 -0.9349270 0.9495203 
1 1 1    6    2   15 f   5.9855   0.8218   35.849   9.0024   43.900   15.996   32.116   10.891   6.4336   1.2881   5.5374   1.0210 0.8962483 1.643656 
1 1 1    6    2   16 o   3.7826   0.8080   13.865   7.8734   24.739   10.254  -1.7584   12.290   4.8238   1.0887   2.7413   1.1944 2.082533 1.616098 
1 1 1    6    2   17 o   4.0649   1.0037   12.560   10.454   3.5152   13.473   26.243   16.571   3.1609   1.3075   4.9690   1.5232 -1.808077 2.007374 
1 1 1    6    2   18 o   4.2442   0.8872   18.904   8.0783   16.257   11.068   21.921   11.817   3.9657   1.2497   4.5228   1.2597 -0.5570383 1.774420 
1 1 1    6    2   19 o   4.6307   1.1774   19.844   13.970   16.452   19.867   23.161   19.647   4.4224   1.6594   4.8390   1.6708 -0.4165502 2.354863 
1 1 1    6    2   20 o   4.8321   1.0657   24.373   11.558   19.316   16.535   29.204   16.162   4.4510   1.5330   5.2132   1.4807 -0.7621236 2.131387 
1 1 1    6    2   21 o   3.7086   1.0263   7.8176   11.497   17.131   16.609  -0.7512   15.931   4.2613   1.5307   3.1558   1.3674 1.105422 2.052536 
1 1 1    6    2   22 o   6.4295   1.1416   35.995   13.540   76.200   27.601   23.253   15.538   8.2004   1.7369   4.6585   1.4820 3.541944 2.283272 
1 1 1    6    2   23 o   4.3363   1.1305   17.683   12.994   20.600   18.145   14.613   18.617   4.5168   1.6023   4.1558   1.5954 0.3609939 2.261064 
1 1 1    6    2   24 o   3.8219   1.1960  -2.1299   17.479  -6.4000   29.441   0.1944   21.721   3.9809   1.7852   3.6629   1.5919 0.3179359 2.391910 
1 1 1    6    2   25 o   5.8567   1.1501   42.472   18.288   74.619   23.453  -7.4000   29.211   7.9636   1.5281   3.7498   1.7193 4.213718 2.300187 
1 1 1    6    2   26 f   2.7412   0.9002 -10.1922   12.252  -0.5441   16.362 -22.5057   18.485   2.9945   1.3377   2.4878   1.2049 0.5066304 1.800370 
1 1 1    6    2   27 f   4.5915   1.1949   24.120   16.450   39.427   20.761  -1.7000   26.964   5.5090   1.7076   3.6740   1.6720 1.834901 2.389830 
1 1 1    6    2   28 o   4.5436   1.2605   26.143   16.422   25.992   20.677   26.400   27.024   4.5081   1.6927   4.5792   1.8682 -0.7107687E-01 2.520980 
1 1 1    6    2   29 o   4.6767   1.5421  -0.5461   25.549   57.089   62.464 -12.1249   27.997   5.8968   2.6255   3.4566   1.6183 2.440160 3.084154 
1 1 1    6    3    0 o   18.475   1.7115  350.409   61.991   0.0000   0.0000  350.409   61.991   18.475   1.7115   18.475   1.7115 -0.000000 0.000000 
1 1 1    6    3    1 o   60.701   1.2426  3705.74  147.636  3633.62  233.005  3754.12  190.831   60.190   1.9356   61.212   1.5588 -1.021965 2.485217 
1 1 1    6    3    2 o   64.995   1.3053  4234.47  169.653  4306.52  242.259  4165.14  237.657   65.538   1.8483   64.453   1.8436 1.084312 2.610562 
1 1 1    6    3    3 o   49.831   1.0222  2487.04  101.863  2527.83  143.979  2446.16  144.132   50.241   1.4329   49.421   1.4582 0.8195686 2.044393 
1 1 1    6    3    4 o   27.537   0.6211  759.414   34.066  752.319   50.403  765.381   46.221   27.418   0.9192   27.657   0.8356 -0.2388573 1.242229 
1 1 1    6    3    5 o   49.077   1.0279  2415.64  100.887  2409.29  141.976  2422.12  143.387   49.012   1.4484   49.142   1.4589 -0.1292725 2.055776 
1 1 1    6    3    6 o   28.516   0.6612  807.840   36.624  789.008   46.293  839.347   59.878   28.079   0.8243   28.954   1.0340 -0.8755302 1.322398 
1 1 1    6    3    7 o   32.317   0.8201  1046.87   53.006  1037.91   74.936  1055.85   74.987   32.178   1.1644   32.456   1.1552 -0.2776566 1.640217 
1 1 1    6    3    8 o   65.082   1.7194  4253.92  223.808   0.0000   0.0000  4253.92  223.808  ?   ?    65.082   1.7194      ?      ? 
1 1 1    6    3    9 f   37.064   0.8262  1376.33   61.243  1400.40   86.780  1352.45   86.442   37.388   1.1605   36.741   1.1764 0.6464882 1.652488 
1 1 1    6    3   10 o   42.924   0.8775  1850.00   75.217  1857.80  103.687  1841.32  109.280   43.024   1.2050   42.823   1.2759 0.2006760 1.754996 
1 1 1    6    3   11 f   23.762   0.5382  565.485   25.563  588.999   36.822  543.611   35.515   24.239   0.7596   23.286   0.7626 0.9528694 1.076333 
1 1 1    6    3   12 o   24.241   0.5715  587.000   26.939  608.274   43.879  574.131   34.127   24.575   0.8927   23.906   0.7138 0.6688385 1.143015 
1 1 1    6    3   13 o   11.457   0.4770  132.543   10.720  135.735   13.961  127.955   16.734   11.631   0.6002   11.283   0.7416 0.3482056 0.9540141 
1 1 1    6    3   14 o   4.0666   0.9487   10.926   11.395   30.700   15.072 -15.4535   17.409   5.3664   1.3924   2.7667   1.2890 2.599693 1.897392 
1 1 1    6    3   15 o   5.9799   0.7705   40.574   8.0357   29.207   14.395   45.721   9.6854   5.2274   1.3628   6.7325   0.7193 -1.505043 1.541016 
1 1 1    6    3   16 o   5.7118   0.5930   33.121   6.7641   31.034   9.5485   35.223   9.5832   5.5285   0.8636   5.8950   0.8128 -0.3664179 1.185934 
1 1 1    6    3   17 o   3.5336   0.8785   10.625   8.2948   17.756   11.097   1.5978   12.486   4.1192   1.2431   2.9479   1.2418 1.171304 1.757061 
1 1 1    6    3   18 o   3.1822   0.8246  -2.1652   8.9261 -22.6538   12.288   20.722   12.988   1.9454   0.9511   4.4190   1.3473 -2.473641 1.649188 
1 1 1    6    3   19 o   5.9331   0.9528   35.232   10.821   51.118   18.167   26.495   13.472   6.9011   1.3646   4.9651   1.3300 1.935952 1.905501 
1 1 1    6    3   20 o   5.5809   1.1260   21.442   11.403   60.633   26.677   12.681   12.613   7.4165   1.8136   3.7453   1.3351 3.671229 2.252015 
1 1 1    6    3   21 o   4.3460   1.2270   13.737   13.776   1.3780   33.034   16.339   15.157   4.5421   1.9686   4.1499   1.4653 0.3921490 2.454059 
1 1 1    6    3   22 o   5.2288   1.1138   18.182   13.513   58.330   24.720   1.0718   16.138   7.1960   1.7374   3.2617   1.3943 3.934314 2.227638 
1 1 1    6    3   23 o   2.9658   0.9519  -7.9406   12.191  -7.2809   16.322  -8.7731   18.336   2.8956   1.3111   3.0360   1.3805 -0.1404109 1.903896 
1 1 1    6    3   24 o   4.8014   1.1989   24.258   14.354   25.062   19.851   23.376   20.781   4.8428   1.6790   4.7600   1.7119 0.8271551E-01 2.397887 
1 1 1    6    3   25 o   4.2598   1.0657   20.369   12.636   30.010   15.256  -0.6974   22.551   5.0131   1.4434   3.5065   1.5682 1.506565 2.131314 
1 1 1    6    3   26 o   4.9518   1.2311   30.727   16.762   50.801   23.563   10.162   23.850   6.0502   1.8081   3.8533   1.6714 2.196836 2.462265 
1 1 1    6    3   27 o   5.4287   1.3021   39.268   16.714   50.035   26.134   31.815   21.742   5.9323   1.9256   4.9250   1.7532 1.007270 2.604166 
1 1 1    6    3   28 o   4.1670   1.2369   14.236   19.074   34.169   25.749 -10.0000   28.394   4.9169   1.8789   3.4171   1.6092 1.499846 2.473872 
1 1 1    6    4    0 o   79.403   3.7281  6377.61  589.063   0.0000   0.0000  6377.61  589.063   79.403   3.7281   79.403   3.7281 -0.000000 0.000000 
1 1 1    6    4    1 o   30.008   0.7534  901.149   45.213  897.784   63.574  904.593   64.315   29.951   1.0613   30.064   1.0696 -0.1131840 1.506808 
1 1 1    6    4    2 f   97.997   1.9410  9675.25  374.499  9763.03  489.682  9551.56  581.259   98.583   2.4836   97.412   2.9835 1.171585 3.881960 
1 1 1    6    4    3 o   38.810   0.8190  1506.02   63.512  1555.49   92.233  1461.41   87.585   39.414   1.1700   38.205   1.1463 1.209621 1.637954 
1 1 1    6    4    4 o   22.438   0.6302  504.138   28.272  511.804   39.707  496.255   40.266   22.612   0.8780   22.265   0.9042 0.3468266 1.260388 
1 1 1    6    4    5 o   25.570   0.6110  654.338   31.243  658.963   44.544  649.858   43.832   25.658   0.8680   25.481   0.8601 0.1776676 1.221979 
1 1 1    6    4    6 o   69.252   1.4068  4804.09  194.269  4593.00  262.762  5058.59  288.517   67.590   1.9438   70.915   2.0343 -3.325012 2.813633 
1 1 1    6    4    7 o   24.011   0.7716  577.869   36.618  579.705   48.274  575.380   56.194   24.059   1.0032   23.963   1.1725 0.9636688E-01 1.543137 
1 1 1    6    4    8 o   39.021   1.5178  1635.48   81.885  1393.07  210.365  1678.76   88.896   37.105   2.8347   40.937   1.0858 -3.832184 3.035544 
1 1 1    6    4    9 f   22.796   0.5579  520.249   25.315  520.419   34.170  520.043   37.689   22.802   0.7493   22.791   0.8268 0.1061440E-01 1.115829 
1 1 1    6    4   10 o   37.665   0.7934  1424.48   59.621  1414.67   87.225  1433.08   81.683   37.538   1.1618   37.792   1.0807 -0.2534752 1.586723 
1 1 1    6    4   11 o   23.980   0.5763  576.919   27.637  567.328   38.708  586.893   39.474   23.777   0.8140   24.183   0.8162 -0.4062862 1.152682 
1 1 1    6    4   12 o   17.394   0.4543  304.040   15.725  299.388   23.353  307.898   21.269   17.269   0.6762   17.519   0.6070 -0.2503643 0.9086449 
1 1 1    6    4   13 o   26.347   0.6037  699.869   31.138  700.293   40.140  699.230   49.341   26.379   0.7608   26.315   0.9375 0.6335258E-01 1.207381 
1 1 1    6    4   14 o   5.1994   0.6522   28.899   6.4362   19.984   9.3083   37.066   8.9093   4.3405   1.0773   6.0583   0.7353 -1.717809 1.304316 
1 1 1    6    4   15 o   3.4222   0.8157   11.265   6.6778   13.744   9.4627   8.8048   9.4252   3.6647   1.1555   3.1797   1.1516 0.4849415 1.631399 
1 1 1    6    4   16 o   4.3258   0.9832   19.531   9.6225   22.026   12.080   15.200   15.917   4.5399   1.2769   4.1117   1.4954 0.4281616 1.966385 
1 1 1    6    4   17 o   4.8742   0.7901   25.279   7.6372   18.186   10.583   32.985   11.032   4.1517   1.2042   5.5968   1.0233 -1.445102 1.580238 
1 1 1    6    4   18 o   3.1707   0.8337   6.9767   7.7513   14.125   10.069  -3.4232   12.145   3.7169   1.1941   2.6245   1.1636 1.092381 1.667333 
1 1 1    6    4   19 o   4.3137   0.9215   18.435   10.022   31.926   13.303   0.7289   15.241   5.4496   1.2475   3.1777   1.3566 2.271830 1.842973 
1 1 1    6    4   20 f   5.4864   0.9317   32.287   10.092   32.715   14.033   31.830   14.525   5.5273   1.2925   5.4455   1.3423 0.8184481E-01 1.863409 
1 1 1    6    4   21 f   5.6852   1.1244   37.300   13.655   45.459   16.779   21.300   23.497   6.4987   1.3356   4.8717   1.8093 1.626976 2.248844 
1 1 1    6    4   22 o   3.8178   1.0014   8.8059   10.531   22.316   16.836   0.1218   13.498   4.6679   1.5470   2.9677   1.2720 1.700184 2.002844 
1 1 1    6    4   23 o   3.6207   1.0269   5.6219   10.740   1.3924   12.988   14.768   19.100   2.9824   1.2620   4.2590   1.6205 -1.276570 2.053886 
1 1 1    6    4   24 o   6.4856   1.2063   50.360   14.488   53.143   16.248   39.557   32.013   7.0920   1.1455   5.8791   2.1234 1.212930 2.412684 
1 1 1    6    4   25 o   6.0421   1.0849   42.026   18.803 -19.4960   29.750   82.949   24.264   3.4965   1.6468   8.5878   1.4127 -5.091266 2.169727 
1 1 1    6    4   26 o   2.9887   1.0307 -34.8663   19.876 -30.2000   26.064 -41.3513   30.726   2.9363   1.4242   3.0410   1.4904 -0.1047039 2.061461 
1 1 1    6    4   27 o   3.9460   1.2991   2.5139   18.351   11.221   47.988   1.0227   19.860   4.5920   2.1396   3.3000   1.4740 1.291999 2.598155 
1 1 1    6    4   28 o   3.9336   1.2871  -2.5570   25.798   19.900   29.254 -81.1060   54.712   4.3304   1.8647   3.5368   1.7747 0.7936513 2.574271 
1 1 1    6    5    0 f   21.739   1.3181  483.737   56.332  475.317   79.685  492.148   79.644   21.541   1.8827   21.938   1.8453 -0.000000 0.000000 
1 1 1    6    5    1 o   76.067   1.7571  5818.19  257.673  5806.31  323.786  5838.72  425.526   76.024   2.1295   76.109   2.7955 -0.8554840E-01 3.514191 
1 1 1    6    5    2 o   57.289   1.3106  3289.54  146.516  3268.27  187.392  3322.99  235.009   57.076   1.6416   57.501   2.0435 -0.4246216 2.621225 
1 1 1    6    5    3 f   63.250   1.2739  4009.27  160.828  4165.96  236.566  3874.61  219.304   64.390   1.8370   62.109   1.7655 2.281101 2.547811 
1 1 1    6    5    4 o   58.260   1.2084  3385.84  137.572  3313.16  175.791  3500.71  220.986   57.479   1.5292   59.042   1.8714 -1.563080 2.416744 
1 1 1    6    5    5 o   59.347   1.6508  3516.16  183.934  3632.80  323.652  3460.51  223.542   60.000   2.6971   58.693   1.9043 1.307201 3.301626 
1 1 1    6    5    6 o   19.418   0.4961  377.295   19.223  376.472   26.290  378.240   28.180   19.396   0.6777   19.440   0.7248 -0.4446411E-01 0.9922849 
1 1 1    6    5    7 o   61.232   1.4562  3768.15  178.222  3917.63  257.647  3631.00  246.792   62.394   2.0647   60.070   2.0542 2.323982 2.912487 
1 1 1    6    5    8 o   34.115   0.9660  1179.51   58.377  1139.20  111.745  1194.64   68.462   33.690   1.6584   34.541   0.9910 -0.8508415 1.931982 
1 1 1    6    5    9 o   41.290   1.0663  1712.29   87.283  1728.12  132.795  1700.26  115.814   41.444   1.6021   41.137   1.4077 0.3068199 2.132677 
1 1 1    6    5   10 o   10.745   0.4376  113.575   9.3193   98.306   12.276  134.348   14.318   9.9074   0.6195   11.582   0.6181 -1.674709 0.8751300 
1 1 1    6    5   11 f   17.825   0.4623  319.014   16.397  316.217   24.389  321.322   22.151   17.750   0.6870   17.899   0.6188 -0.1487904 0.9245645 
1 1 1    6    5   12 o   14.433   0.4391  208.287   12.634  217.337   18.787  200.815   17.071   14.717   0.6383   14.149   0.6033 0.5678310 0.8782591 
1 1 1    6    5   13 o   17.845   0.5056  318.812   17.556  327.984   28.497  313.201   22.289   18.038   0.7899   17.652   0.6313 0.3858433 1.011188 
1 1 1    6    5   14 o   8.2613   0.5898   69.434   9.3249   68.064   15.556   70.202   11.650   8.1816   0.9507   8.3409   0.6984 -0.1593151 1.179611 
1 1 1    6    5   15 o   7.1128   0.5835   51.016   8.2342   42.829   11.092   61.069   12.290   6.4786   0.8560   7.7470   0.7932 -1.268466 1.167037 
1 1 1    6    5   16 o   3.4798   0.9137   6.0649   8.3428  -0.0123   10.036   19.654   15.008   2.5638   1.0978   4.3958   1.4608 -1.831996 1.827371 
1 1 1    6    5   17 o   6.8420   0.7205   51.036   9.0091   58.482   11.560   39.516   14.379   7.5986   0.7606   6.0853   1.2238 1.513312 1.440945 
1 1 1    6    5   18 o   3.7572   0.8771   14.046   7.8192   9.6491   11.636   17.667   10.558   3.4207   1.2727   4.0937   1.2072 -0.6729624 1.754127 
1 1 1    6    5   19 o   2.9269   0.8226   0.1622   8.5780 -18.4181   13.536   12.631   11.089   2.2191   1.0636   3.6347   1.2552 -1.415586 1.645246 
1 1 1    6    5   20 o   3.7451   1.0438   8.8725   11.619   13.193   16.517   4.6408   16.347   4.0080   1.5113   3.4822   1.4403 0.5257704 2.087666 
1 1 1    6    5   21 f   5.0785   1.0110   25.966   12.171   6.4419   17.065   46.175   17.362   3.6327   1.4836   6.5244   1.3740 -2.891695 2.022092 
1 1 1    6    5   22 o   4.4856   1.1304   10.381   12.241   0.7703   14.208   38.059   24.111   3.0729   1.3108   5.8983   1.8422 -2.825377 2.260896 
1 1 1    6    5   23 o   4.5090   1.1125   18.454   12.300   13.479   16.092   25.445   19.077   4.0243   1.4967   4.9937   1.6464 -0.9694452 2.225046 
1 1 1    6    5   24 o   4.8935   1.0790   17.639   14.329  -8.5615   19.367   49.327   21.298   3.1493   1.4269   6.6377   1.6188 -3.488425 2.157914 
1 1 1    6    5   25 o   3.5967   1.2092  -7.2357   15.175  -5.0182   16.047 -25.9854   46.662   2.8991   1.3075   4.2943   2.0345 -1.395136 2.418421 
1 1 1    6    5   26 f   4.4616   1.3597   11.821   20.656   20.178   36.772   7.9690   24.967   4.9104   2.1020   4.0128   1.7253 0.8976741 2.719351 
1 1 1    6    5   27 o   4.4865   1.2358   24.020   16.003   21.433   22.635   26.605   22.626   4.3499   1.7325   4.6230   1.7626 -0.2731328 2.471517 
1 1 1    6    5   28 o   4.6923   1.3088   27.773   19.455   40.773   24.997   7.8000   30.983   5.3490   1.8824   4.0357   1.8187 1.313301 2.617500 
1 1 1    6    6    0 f   56.878   2.7852  3318.29  313.178  3430.27  442.751  3206.15  443.049   57.879   3.8644   55.878   4.0120 -0.000000 0.000000 
1 1 1    6    6    1 f   54.018   1.6055  2903.46  168.515  3089.70  276.548  2793.47  212.529   55.336   2.4988   52.699   2.0164 2.637432 3.210926 
1 1 1    6    6    2 o   24.916   0.7586  620.380   32.808  624.500   65.492  619.000   37.908   24.962   1.3118   24.870   0.7621 0.9197044E-01 1.517130 
1 1 1    6    6    3 f   40.970   0.8332  1681.07   68.027  1681.69  100.584  1680.55   92.351   40.974   1.2274   40.965   1.1272 0.8552551E-02 1.666465 
1 1 1    6    6    4 o   33.330   0.7419  1111.64   49.427  1144.73   71.372  1081.14   68.515   33.806   1.0556   32.854   1.0427 0.9517288 1.483762 
1 1 1    6    6    5 o   28.641   0.6153  820.532   35.227  842.026   50.915  800.795   48.789   29.000   0.8779   28.282   0.8625 0.7183247 1.230699 
1 1 1    6    6    6 f   31.750   0.7130  1006.43   45.172  1053.28   66.681  966.684   61.409   32.430   1.0281   31.070   0.9883 1.359953 1.426054 
1 1 1    6    6    7 o   70.873   1.7741  5044.16  247.572  5182.15  387.918  4949.33  321.579   71.639   2.7074   70.107   2.2935 1.532249 3.548285 
1 1 1    6    6    8 o   18.918   0.5784  357.951   21.860  335.177   30.396  382.349   31.461   18.295   0.8307   19.541   0.8050 -1.245886 1.156758 
1 1 1    6    6    9 o   12.845   0.4846  166.152   12.367  175.572   16.868  155.203   18.185   13.242   0.6369   12.448   0.7304 0.7942381 0.9691182 
1 1 1    6    6   10 o   19.732   0.5272  389.669   20.748  380.474   28.168  400.574   30.676   19.479   0.7230   19.984   0.7675 -0.5045090 1.054451 
1 1 1    6    6   11 o   29.633   0.5634  883.062   33.391  882.952   47.236  883.171   47.207   29.631   0.7971   29.635   0.7965 -0.3807068E-02 1.126797 
1 1 1    6    6   12 f   22.403   0.5504  511.384   24.195  544.685   31.942  466.556   37.060   23.285   0.6859   21.522   0.8610 1.762999 1.100788 
1 1 1    6    6   13 o   13.660   0.3993  187.398   10.906  194.415   15.576  180.651   15.274   13.911   0.5599   13.409   0.5696 0.5025473 0.7986552 
1 1 1    6    6   14 f   8.3897   0.6636   75.917   9.4732   80.748   11.055   62.562   18.380   8.9580   0.6170   7.8214   1.1750 1.136607 1.327141 
1 1 1    6    6   15 o   4.8066   0.8400   24.637   8.0292   26.202   11.565   23.180   11.156   4.9531   1.1836   4.6602   1.1922 0.2928562 1.679908 
1 1 1    6    6   16 o   6.8019   0.5454   46.956   7.4095   48.829   10.373   45.005   10.588   6.9433   0.7470   6.6604   0.7948 0.2829828 1.090738 
1 1 1    6    6   17 o   4.2947   0.9163   19.309   8.4537   20.338   12.994   18.555   11.132   4.3975   1.3489   4.1918   1.2405 0.2056708 1.832573 
1 1 1    6    6   18 o   4.0712   0.9424   15.015   9.5695   4.5958   13.350   26.027   13.724   3.2183   1.3130   4.9242   1.3522 -1.705876 1.884832 
1 1 1    6    6   19 o   4.3627   1.0457   18.969   10.893   21.153   14.418   16.065   16.627   4.5099   1.4268   4.2154   1.5291 0.2944870 2.091411 
1 1 1    6    6   20 o   4.1562   1.1005   13.963   12.249   23.146   19.634   8.1114   15.672   4.7349   1.6681   3.5775   1.4359 1.157376 2.201005 
1 1 1    6    6   21 o   3.1867   0.9566  -1.7786   11.568   10.327   15.222 -18.3318   17.799   3.6994   1.4365   2.6740   1.2638 1.025429 1.913261 
1 1 1    6    6   22 o   3.8501   1.0864   9.5965   12.236   12.386   20.199   7.9793   15.379   4.1392   1.6404   3.5610   1.4248 0.5781837 2.172795 
1 1 1    6    6   23 o   4.6596   1.6755   20.229   19.904   0.0000   0.0000   20.229   19.904  ?   ?    4.6596   1.6755      ?      ? 
1 1 1    6    6   24 o   4.5814   1.1710   19.904   13.848   23.367   18.259   15.213   21.249   4.7702   1.6115   4.3927   1.6995 0.3774738 2.342093 
1 1 1    6    6   25 o   6.0203   1.0616   43.658   12.746   39.795   19.066   46.780   17.140   5.7091   1.6036   6.3315   1.3915 -0.6223540 2.123174 
1 1 1    6    6   26 o   4.6899   2.0367   14.073   35.500   0.0000   0.0000   14.073   35.500  ?   ?    4.6899   2.0367      ?      ? 
1 1 1    6    6   27 o   4.3762   1.1852   19.648   15.574   3.8599   21.917   35.751   22.134   3.5614   1.5719   5.1910   1.7742 -1.629642 2.370381 
1 1 1    6    6   28 f   3.3121   1.0929 -11.6135   18.187  -0.3238   23.376 -28.9289   28.950   3.4979   1.5778   3.1263   1.5126 0.3715832 2.185724 
1 1 1    6    7    0 f   50.692   1.6869  2598.14  169.864  2644.10  234.695  2547.57  246.162   51.184   2.3033   50.201   2.4653 -0.000000 0.000000 
1 1 1    6    7    1 o   31.185   0.8457  967.926   51.976  938.573   67.498  1010.68   81.466   30.612   1.1025   31.758   1.2826 -1.145451 1.691313 
1 1 1    6    7    2 o   52.919   1.2272  2762.99  120.152  2946.74  218.973  2683.83  143.721   54.111   2.0234   51.728   1.3892 2.383106 2.454380 
1 1 1    6    7    3 o   42.681   0.9428  1826.48   80.000  1835.12  119.957  1819.56  107.363   42.765   1.4025   42.597   1.2602 0.1677704 1.885512 
1 1 1    6    7    4 o   31.934   0.6567  1019.78   41.915  1055.23   60.683  987.442   57.964   32.464   0.9346   31.404   0.9229 1.059563 1.313480 
1 1 1    6    7    5 o   35.507   0.7888  1263.02   56.011  1268.61   79.510  1257.52   78.916   35.585   1.1172   35.429   1.1137 0.1556206 1.577501 
1 1 1    6    7    6 o   12.466   0.4730  155.423   11.694  155.964   17.732  155.006   15.556   12.484   0.7102   12.447   0.6249 0.3742981E-01 0.9459672 
1 1 1    6    7    7 f   34.345   1.4042  1258.47   67.447  1090.80  171.690  1289.07   73.344   32.820   2.6156   35.869   1.0224 -3.048870 2.808335 
1 1 1    6    7    8 o   18.166   0.5197  333.148   18.517  316.048   28.774  345.236   24.193   17.762   0.8100   18.570   0.6514 -0.8079815 1.039441 
1 1 1    6    7    9 o   23.325   0.5535  545.061   25.719  551.087   38.204  540.067   34.782   23.441   0.8149   23.210   0.7493 0.2302494 1.107019 
1 1 1    6    7   10 o   21.189   0.4832  448.638   20.318  434.305   26.925  467.593   30.963   20.802   0.6472   21.575   0.7176 -0.7734585 0.9663019 
1 1 1    6    7   11 o   24.670   0.6243  612.882   28.995  612.075   50.318  613.283   35.478   24.630   1.0215   24.710   0.7179 -0.8015633E-01 1.248527 
1 1 1    6    7   12 o   14.512   0.4376  211.570   12.668  210.810   17.294  212.450   18.607   14.486   0.5969   14.538   0.6400 -0.5131245E-01 0.8751279 
1 1 1    6    7   13 o   18.476   0.4429  343.433   16.319  350.702   24.118  337.295   22.162   18.652   0.6465   18.301   0.6055 0.3509274 0.8857977 
1 1 1    6    7   14 f   10.534   0.4420  112.108   9.3061  118.312   13.344  106.234   12.985   10.820   0.6167   10.249   0.6335 0.5701523 0.8840414 
1 1 1    6    7   15 o   6.5068   0.6355   43.485   7.9206   42.062   13.129   44.298   9.9316   6.4035   1.0251   6.6101   0.7512 -0.2065921 1.270915 
1 1 1    6    7   16 f   5.4777   0.8085   32.182   8.4336   33.355   10.917   30.447   13.281   5.6332   1.0059   5.3222   1.2661 0.3109684 1.617052 
1 1 1    6    7   17 o   4.5343   0.9341   16.446   9.3015   38.929   16.551   6.0671   11.245   5.9645   1.4098   3.1042   1.2260 2.860212 1.868259 
1 1 1    6    7   18 o   5.1823   0.8292   28.507   8.4829   37.417   12.408   20.688   11.624   5.9531   1.0820   4.4115   1.2567 1.541594 1.658304 
1 1 1    6    7   19 o   6.5945   0.7703   43.400   9.7743   36.493   12.447   54.511   15.787   5.8856   1.0978   7.3035   1.0808 -1.417989 1.540517 
1 1 1    6    7   20 o   4.3544   1.4653   19.058   15.095   19.058   15.095   0.0000   0.0000   4.3544   1.4653  ?   ?       ?      ? 
1 1 1    6    7   21 o   3.2390   1.3830   1.2671   15.846   1.2671   15.846   0.0000   0.0000   3.2390   1.3830  ?   ?       ?      ? 
1 1 1    6    7   22 f   4.3029   1.3156   6.7617   16.185   6.8882   17.670   6.1026   40.334   3.6595   1.5038   4.9462   2.1592 -1.286753 2.631261 
1 1 1    6    7   23 o   7.2374   1.0165   56.787   14.064   64.388   21.793   51.363   18.411   7.6372   1.4802   6.8376   1.3936 0.7995167 2.032977 
1 1 1    6    7   24 o   3.4433   1.0679   0.2877   14.063  -1.8498   21.101   1.9960   18.864   3.4485   1.5312   3.4382   1.4889 0.1026535E-01 2.135714 
1 1 1    6    7   25 o   3.7547   1.1335   8.4776   15.714  -9.6000   26.788   17.962   19.403   3.4139   1.5933   4.0955   1.6126 -0.6816576 2.266938 
1 1 1    6    7   26 o   5.0752   1.3656   30.128   17.100   29.400   19.235   32.870   37.339   4.9067   1.6541   5.2438   2.1735 -0.3370686 2.731294 
1 1 1    6    7   27 o   3.8047   1.1549   10.365   15.786   9.5409   22.397   11.178   22.253   3.7736   1.6283   3.8358   1.6384 -0.6214094E-01 2.309876 
1 1 1    6    7   28 o   3.8383   1.2081   3.5904   17.440   12.900   30.917  -0.7543   21.121   4.3100   1.8857   3.3666   1.5107 0.9434309 2.416201 
1 1 1    6    8    0 o  129.029   5.6860 17135.90  1460.83 17135.90  1460.83   0.0000   0.0000  129.029   5.6860  129.029   5.6860 -0.000000 0.000000 
1 1 1    6    8    1 o   49.576   1.5988  2474.94  158.473  2508.80  227.658  2443.10  220.733   49.902   2.2811   49.250   2.2409 0.6513634 3.197659 
1 1 1    6    8    2 o   72.519   1.7037  5319.31  239.141  5232.68  389.053  5371.92  303.178   71.967   2.7030   73.071   2.0745 -1.104866 3.407344 
1 1 1    6    8    3 o   31.303   0.7029  981.158   43.998  975.297   61.533  987.291   62.937   31.207   0.9859   31.398   1.0022 -0.1905499 1.405859 
1 1 1    6    8    4 o   63.229   1.3279  4019.87  166.794  4005.13  250.613  4031.60  223.477   63.106   1.9857   63.352   1.7638 -0.2462425 2.655894 
1 1 1    6    8    5 f   72.205   1.3796  5240.66  199.043  5550.99  283.551  4939.19  279.471   74.321   1.9076   70.090   1.9937 4.231102 2.759294 
1 1 1    6    8    6 o   54.240   1.1781  2948.43  126.770  3038.48  193.126  2880.25  168.039   54.948   1.7573   53.532   1.5695 1.415707 2.356187 
1 1 1    6    8    7 o   19.661   0.6110  390.224   23.378  374.542   37.275  400.391   30.014   19.328   0.9643   19.994   0.7506 -0.6660290 1.221950 
1 1 1    6    8    8 o   16.720   0.6742  283.027   21.631  289.421   27.188  272.000   35.707   16.989   0.8002   16.451   1.0853 0.5382004 1.348342 
1 1 1    6    8    9 o   27.842   0.5719  774.435   31.567  746.178   41.646  812.594   48.395   27.256   0.7640   28.428   0.8512 -1.171946 1.143768 
1 1 1    6    8   10 o   17.655   0.5158  313.033   18.073  312.617   24.108  313.567   27.310   17.646   0.6831   17.663   0.7731 -0.1705933E-01 1.031616 
1 1 1    6    8   11 o   9.7137   0.4057   94.790   7.8712  100.707   11.139   88.887   11.125   10.018   0.5559   9.4095   0.5911 0.6083803 0.8114838 
1 1 1    6    8   12 o   5.4585   0.5406   30.058   5.8949   28.128   8.2212   32.101   8.4570   5.2773   0.7789   5.6397   0.7498 -0.3624268 1.081149 
1 1 1    6    8   13 o   6.7867   0.5167   46.638   6.9402   47.698   9.2377   45.264   10.516   6.8802   0.6713   6.6931   0.7856 0.1871734 1.033354 
1 1 1    6    8   14 o   3.4413   0.8815   10.524   8.2852   16.446   9.0964 -18.3079   20.071   3.9497   1.1070   2.9329   1.3722 1.016797 1.763079 
1 1 1    6    8   15 o   4.4357   1.0011   18.979   10.154   12.357   13.280   28.300   15.756   3.7483   1.3655   5.1230   1.4644 -1.374768 2.002262 
1 1 1    6    8   16 o   4.7064   0.8821   23.748   8.4622   26.204   11.993   21.313   11.942   4.9397   1.2209   4.4731   1.2736 0.4665518 1.764295 
1 1 1    6    8   17 o   3.4243   0.8929   9.8677   8.0746   8.5346   11.936   10.992   10.964   3.3611   1.2805   3.4875   1.2446 -0.1263936 1.785703 
1 1 1    6    8   18 o   4.2739   1.1052   16.200   12.078   15.186   15.435   17.800   19.398   4.0823   1.4744   4.4655   1.6468 -0.3832264 2.210386 
1 1 1    6    8   19 o   4.1771   0.9758   17.215   11.007   28.209   13.240  -7.3898   19.807   5.1051   1.2948   3.2492   1.4602 1.855834 1.951565 
1 1 1    6    8   20 o   3.3720   0.9255   7.9675   8.9338   6.8866   12.398   9.1350   12.885   3.2719   1.2888   3.4722   1.3286 -0.2002397 1.850998 
1 1 1    6    8   21 o   4.8040   1.0911   24.935   11.553   28.556   13.393   14.407   22.836   5.1441   1.3010   4.4638   1.7521 0.6803088 2.182259 
1 1 1    6    8   22 o   4.6517   1.3853   8.1711   20.525   10.003   24.402   3.7403   37.948   4.3627   1.7770   4.9407   2.1257 -0.5779190 2.770615 
1 1 1    6    8   23 o   7.3207   1.4074   56.957   19.214   85.831   37.815   46.909   22.308   8.2862   2.2319   6.3553   1.7152 1.930862 2.814829 
1 1 1    6    8   24 o   4.9776   1.5075   18.061   24.867   32.580   45.053   11.700   29.822   5.5456   2.3486   4.4096   1.8904 1.136000 3.014918 
1 1 1    6    8   25 f   6.1035   1.7702   65.057   34.031   58.762   43.832   74.610   53.998   5.9356   2.3946   6.2714   2.6078 -0.3357854 3.540435 
1 1 1    6    8   26 o   3.9799   1.2056   12.486   16.244   15.100   28.749   11.260   19.688   4.2255   1.8339   3.7343   1.5654 0.4912007 2.411219 
1 1 1    6    8   27 o   4.0133   1.2670   12.511   18.410   18.818   19.501 -39.1750   55.822   4.0619   1.6112   3.9647   1.9559 0.9717536E-01 2.534061 
1 1 1    6    9    0 o   25.755   1.1280  651.869   49.637  633.005   56.877  712.138  101.663   25.071   1.1397   26.439   1.9469 -0.000000 0.000000 
1 1 1    6    9    1 o  122.901   3.8611 15719.23  948.660 15986.10  1365.42 15470.20  1319.00  123.863   5.5118  121.940   5.4084 1.923691 7.722108 
1 1 1    6    9    2 o   34.789   0.8798  1208.70   58.711  1226.98   98.405  1198.60   73.158   34.983   1.4065   34.595   1.0573 0.3873863 1.759583 
1 1 1    6    9    3 o   93.970   1.9911  8955.81  372.625  8583.58  545.615  9281.18  510.117   92.079   2.9628   95.861   2.6607 -3.782227 3.982136 
1 1 1    6    9    4 o   31.194   0.6640  973.171   41.282  957.685   55.898  991.752   61.229   30.924   0.9038   31.465   0.9730 -0.5415001 1.327982 
1 1 1    6    9    5 o   72.663   1.4181  5342.12  205.637  5536.56  285.095  5131.24  296.894   74.072   1.9245   71.254   2.0834 2.818039 2.836179 
1 1 1    6    9    6 o   39.680   0.8648  1588.54   68.074  1640.14   91.556  1524.74  101.801   40.417   1.1327   38.943   1.3071 1.473946 1.729540 
1 1 1    6    9    7 o   13.635   0.7183  186.620   19.580  193.900   28.153  179.800   27.249   13.893   1.0132   13.378   1.0185 0.5149698 1.436620 
1 1 1    6    9    8 o   8.5262   0.4144   72.843   7.0563   78.517   10.118   67.471   9.8459   8.8498   0.5716   8.2026   0.6002 0.6471739 0.8288378 
1 1 1    6    9    9 o   3.7131   0.8382   11.527   5.6507   17.717   13.797   10.279   6.1940   4.2609   1.3999   3.1652   0.9221 1.095665 1.676363 
1 1 1    6    9   10 o   14.480   0.4379  209.626   12.610  202.703   16.834  218.477   19.035   14.212   0.5923   14.749   0.6453 -0.5375767 0.8758821 
1 1 1    6    9   11 o   14.297   0.4799  207.281   13.617  185.543   19.766  226.919   18.786   13.571   0.7282   15.023   0.6253 -1.451672 0.9598438 
1 1 1    6    9   12 o   24.622   0.4546  610.410   22.386  605.344   31.787  615.396   31.533   24.519   0.6482   24.725   0.6377 -0.2054749 0.9092828 
1 1 1    6    9   13 o   7.5901   0.5991   55.626   8.1092   65.700   16.057   52.177   9.3953   7.9980   1.0038   7.1822   0.6541 0.8158455 1.198123 
1 1 1    6    9   14 o   12.700   0.4344  161.557   10.966  152.074   14.560  173.987   16.670   12.277   0.5930   13.124   0.6351 -0.8462372 0.8688915 
1 1 1    6    9   15 o   3.9845   0.9145   16.425   8.7059   6.5490   14.885   21.559   10.733   3.4758   1.3979   4.4932   1.1794 -1.017385 1.828954 
1 1 1    6    9   16 o   11.141   0.6237  129.063   13.632  110.455   20.337  144.245   18.369   10.371   0.9805   11.911   0.7711 -1.540336 1.247337 
1 1 1    6    9   17 o   5.2368   1.3097   29.542   13.682   0.0000   0.0000   29.542   13.682  ?   ?    5.2368   1.3097      ?      ? 
1 1 1    6    9   18 o   8.4897   0.5924   68.312   9.7198   54.003   12.042   95.064   16.465   7.2991   0.8249   9.6803   0.8504 -2.381169 1.184780 
1 1 1    6    9   19 o   7.0067   0.7820   48.160   10.254   32.204   12.920   75.317   16.856   5.4574   1.2150   8.5561   0.9850 -3.098784 1.564079 
1 1 1    6    9   20 o   4.3766   1.0104   20.254   10.241   22.948   13.836   16.990   15.228   4.5975   1.3882   4.1558   1.4685 0.4416995 2.020791 
1 1 1    6    9   21 o   2.9818   0.9301  -3.2779   10.984   1.8671   14.462 -10.2917   16.885   3.1276   1.3279   2.8360   1.3028 0.2915943 1.860297 
1 1 1    6    9   22 o   5.4494   1.2432   34.147   14.166   39.520   15.155  -3.0513   39.875   6.0687   1.2884   4.8301   2.1266 1.238622 2.486461 
1 1 1    6    9   23 o   4.5149   1.3820   8.0225   16.011   9.0495   16.993  -0.0984   47.785   3.7728   1.5016   5.2571   2.3206 -1.484232 2.764085 
1 1 1    6    9   24 o   8.4865   1.5669   84.911   25.616   0.0000   0.0000   84.911   25.616  ?   ?    8.4865   1.5669      ?      ? 
1 1 1    6    9   25 o   5.4732   1.7739   36.742   22.184   0.0000   0.0000   36.742   22.184  ?   ?    5.4732   1.7739      ?      ? 
1 1 1    6    9   26 o   4.9570   1.2058   31.829   14.452   30.995   21.570   32.509   19.468   4.8951   1.7459   5.0189   1.6636 -0.1237507 2.411548 
1 1 1    6    9   27 o   3.8358   1.1539   9.7363   16.293  -5.6465   25.097   20.943   21.421   3.3979   1.5707   4.2738   1.6907 -0.8759255 2.307735 
1 1 1    6   10    0 o   91.119   3.3391  8433.55  606.647  8433.55  606.647   0.0000   0.0000   91.119   3.3391   91.119   3.3391 -0.000000 0.000000 
1 1 1    6   10    1 o  114.603   2.9940 13653.18  686.214 13810.67  975.965 13499.20  965.032  115.257   4.2339  113.949   4.2345 1.307709 5.988048 
1 1 1    6   10    2 o   66.821   2.2247  4545.73  296.528  4181.20  403.124  4975.50  437.716   63.913   3.1537   69.728   3.1387 -5.814575 4.449420 
1 1 1    6   10    3 f   65.181   1.4004  4299.82  181.236  4223.92  271.883  4360.52  243.134   64.620   2.1037   65.742   1.8491 -1.121765 2.800873 
1 1 1    6   10    4 o   68.630   1.4881  4745.73  201.125  4936.29  315.672  4615.50  260.946   69.709   2.2642   67.550   1.9315 2.159737 2.976126 
1 1 1    6   10    5 o   54.879   1.1340  3055.77  122.987  3129.40  163.069  2958.65  187.295   55.696   1.4639   54.061   1.7323 1.635212 2.267983 
1 1 1    6   10    6 f   31.765   0.8079  1008.70   47.972  1037.95   85.028  995.041   58.103   32.061   1.3260   31.470   0.9231 0.5911903 1.615727 
1 1 1    6   10    7 o   13.683   0.4550  186.917   12.141  192.349   19.599  183.535   15.466   13.838   0.7081   13.528   0.5716 0.3102999 0.9100621 
1 1 1    6   10    8 o   20.586   0.5949  426.129   24.490  415.971   34.210  436.805   35.072   20.335   0.8412   20.838   0.8416 -0.5029697 1.189876 
1 1 1    6   10    9 o   21.405   0.5480  460.369   23.228  456.079   30.703  466.110   35.521   21.298   0.7208   21.512   0.8256 -0.2146282 1.095983 
1 1 1    6   10   10 o   11.621   0.5078  133.420   11.090  128.697   13.431  143.537   19.657   11.317   0.5934   11.925   0.8242 -0.6081371 1.015589 
1 1 1    6   10   11 o   5.6811   0.5221   32.201   5.8888   35.798   9.0211   29.530   7.7736   5.9529   0.7577   5.4094   0.7185 0.5434899 1.044228 
1 1 1    6   10   12 o   11.117   0.4489  125.914   9.7808  120.051   15.245  130.015   12.751   10.882   0.7005   11.352   0.5616 -0.4702225 0.8978207 
1 1 1    6   10   13 o   12.235   0.4468  150.229   10.840  144.829   14.311  157.497   16.603   11.985   0.5971   12.485   0.6649 -0.5007782 0.8936285 
1 1 1    6   10   14 o   4.3315   0.9136   20.661   8.6067   24.693   10.382   11.800   15.391   4.8121   1.1024   3.8509   1.4572 0.9612007 1.827179 
1 1 1    6   10   15 o   5.3966   0.8537   31.651   8.6666   27.674   15.262   33.545   10.529   5.0609   1.4394   5.7323   0.9184 -0.6713190 1.707424 
1 1 1    6   10   16 o   4.4523   0.9477   16.768   9.4454   7.1582   11.697   34.782   16.014   3.2393   1.2588   5.6654   1.4170 -2.426057 1.895366 
1 1 1    6   10   17 o   3.3383   0.8998   8.2521   8.1057   9.7302   13.345   7.3880   10.204   3.5559   1.3541   3.1208   1.1851 0.4350207 1.799501 
1 1 1    6   10   18 o   4.9050   0.9576   26.391   9.8680   19.880   14.949   31.419   13.137   4.4111   1.4576   5.3988   1.2424 -0.9877725 1.915250 
1 1 1    6   10   19 o   10.838   0.5802  117.677   12.173  126.341   20.200  112.736   15.254   11.126   0.9077   10.549   0.7230 0.5772495 1.160491 
1 1 1    6   10   20 o   5.5364   1.1400   33.074   13.592   25.625   19.060   40.780   19.387   4.9766   1.6459   6.0962   1.5779 -1.119568 2.280069 
1 1 1    6   10   21 o   3.9430   1.0574   12.788   11.370   10.912   17.988   14.036   14.674   3.9456   1.5530   3.9403   1.4354 0.5348206E-02 2.114730 
1 1 1    6   10   22 o   4.1072   1.4973   16.281   15.972   0.0000   0.0000   16.281   15.972  ?   ?    4.1072   1.4973      ?      ? 
1 1 1    6   10   23 o   5.8286   1.1178   37.557   14.049   19.895   17.949   65.490   22.572   4.2839   1.5832   7.3733   1.5783 -3.089405 2.235515 
1 1 1    6   10   24 o   4.4700   1.0298   17.153   13.383   48.397   19.605 -10.1076   18.313   6.1306   1.5867   2.8093   1.3132 3.321281 2.059643 
1 1 1    6   10   25 o   4.3030   1.2520   16.957   17.416   11.900   26.731   20.687   22.957   4.1759   1.7900   4.4301   1.7510 -0.2542439 2.504002 
1 1 1    6   10   26 o   4.1551   1.3380   9.5942   17.676   14.961   50.879   8.8575   18.850   4.7321   2.2042   3.5782   1.5175 1.153865 2.676074 
1 1 1    6   10   27 o   3.3703   1.0638  -5.2246   13.458   16.470   24.792 -14.2880   16.024   4.2314   1.7639   2.5093   1.1898 1.722078 2.127643 
1 1 1    6   11    0 f   98.860   4.4512 10187.80  876.020 10187.80  876.020   0.0000   0.0000   98.860   4.4512   98.860   4.4512 -0.000000 0.000000 
1 1 1    6   11    1 o   26.472   0.7425  699.213   38.663  727.992   60.952  679.837   50.012   26.916   1.1323   26.028   0.9607 0.8877563 1.484948 
1 1 1    6   11    2 o   66.924   1.6342  4590.72  216.965  4471.12  325.732  4686.09  290.886   66.037   2.4663   67.810   2.1449 -1.772827 3.268482 
1 1 1    6   11    3 o   11.816   0.4817  140.494   10.689  138.262   18.585  141.598   13.066   11.741   0.7914   11.891   0.5494 -0.1497421 0.9634346 
1 1 1    6   11    4 o   37.692   0.8711  1437.23   65.457  1502.06   90.433  1365.90   94.867   38.603   1.1713   36.780   1.2896 1.822117 1.742178 
1 1 1    6   11    5 o   6.5559   0.4988   44.159   6.2790   47.215   8.0086   39.282   10.116   6.8615   0.5836   6.2503   0.8092 0.6111555 0.9976910 
1 1 1    6   11    6 o   47.352   0.9339  2280.89   87.699  2315.65  117.237  2236.74  132.146   47.811   1.2260   46.893   1.4090 0.9180870 1.867750 
1 1 1    6   11    7 f   15.011   0.4830  225.734   14.347  229.766   22.030  222.764   18.906   15.123   0.7284   14.899   0.6345 0.2239037 0.9659381 
1 1 1    6   11    8 o   15.974   0.4305  256.261   13.753  256.176   19.427  256.347   19.472   15.971   0.6082   15.976   0.6094 -0.5187035E-02 0.8609650 
1 1 1    6   11    9 o   23.880   0.5151  575.806   24.544  540.887   35.092  609.247   34.340   23.162   0.7575   24.597   0.6980 -1.435226 1.030101 
1 1 1    6   11   10 o   7.7662   0.4745   60.659   7.3615   58.103   10.115   63.538   10.735   7.5930   0.6660   7.9393   0.6760 -0.3462954 0.9490271 
1 1 1    6   11   11 o   5.5124   0.7634   31.877   7.8406   31.982   13.413   31.823   9.6638   5.4392   1.2580   5.5855   0.8651 -0.1463375 1.526733 
1 1 1    6   11   12 o   3.6029   0.8172   11.641   6.3704   18.235   11.338   8.5991   7.7008   4.1739   1.2558   3.0320   1.0461 1.141869 1.634414 
1 1 1    6   11   13 f   4.9531   0.7434   25.729   7.0946   29.108   10.807   23.170   9.4046   5.2373   1.0680   4.6689   1.0344 0.5684824 1.486786 
1 1 1    6   11   14 o   5.9263   0.6956   38.622   7.5560   19.318   10.644   58.232   10.728   4.2646   1.1983   7.5880   0.7069 -3.323386 1.391271 
1 1 1    6   11   15 f   8.3882   0.8670   81.183   12.323   92.855   14.991   56.855   21.642   9.5650   0.7836   7.2113   1.5469 2.353767 1.734063 
1 1 1    6   11   16 o   6.1089   0.7234   36.693   8.2349   20.796   10.508   61.996   13.257   4.4107   1.1714   7.8071   0.8490 -3.396411 1.446775 
1 1 1    6   11   17 o   5.3451   2.0631   22.737   31.253   0.0000   0.0000   22.737   31.253  ?   ?    5.3451   2.0631      ?      ? 
1 1 1    6   11   18 o   3.7395   1.0816   5.6771   13.278   13.508   17.759  -4.2486   19.994   4.0951   1.5615   3.3839   1.4971 0.7111242 2.163203 
1 1 1    6   11   19 f   8.8222   0.8203   74.853   13.032   67.055   15.097   97.657   25.817   8.0648   0.9360   9.5796   1.3475 -1.514780 1.640669 
1 1 1    6   11   20 o   5.4558   1.1249   31.215   12.347   26.995   14.913   40.407   22.013   4.9520   1.4275   5.9595   1.7390 -1.007484 2.249862 
1 1 1    6   11   21 f   4.4071   1.0263   19.150   10.825   11.788   15.539   26.090   15.088   3.8676   1.4640   4.9466   1.4387 -1.079037 2.052578 
1 1 1    6   11   22 o   6.0704   1.1368   25.673   15.893   83.200   28.522  -0.2311   19.139   8.6655   1.7064   3.4753   1.5024 5.190226 2.273546 
1 1 1    6   11   23 o   4.6698   1.0625   23.459   11.950   11.939   16.511   36.131   17.318   3.7860   1.4886   5.5535   1.5165 -1.767426 2.125000 
1 1 1    6   11   24 o   7.3144   1.5232   66.709   18.945   63.852   20.332   85.535   52.194   7.4106   1.4235   7.2182   2.6934 0.1924033 3.046449 
1 1 1    6   11   25 o   4.2635   1.2345   20.338   16.218 -37.9938   50.572   27.024   17.122   3.9042   1.9132   4.6229   1.5605 -0.7186434 2.468913 
1 1 1    6   11   26 o   4.4098   1.2768   22.121   17.084   32.288   29.492   16.986   20.959   4.8156   1.9567   4.0041   1.6407 0.8114967 2.553536 
1 1 1    6   12    0 o   24.041   1.8929  596.582   89.717   0.0000   0.0000  596.582   89.717   24.041   1.8929   24.041   1.8929 -0.000000 0.000000 
1 1 1    6   12    1 o   32.689   0.7272  1082.25   45.833  1061.15   75.195  1094.73   57.814   32.395   1.1606   32.982   0.8765 -0.5867157 1.454349 
1 1 1    6   12    2 f   41.724   0.8588  1763.73   71.628  1693.05  100.821  1835.77  101.780   40.872   1.2334   42.577   1.1953 -1.705078 1.717522 
1 1 1    6   12    3 o   39.907   1.0196  1607.55   81.376   0.0000   0.0000  1607.55   81.376  ?   ?    39.907   1.0196      ?      ? 
1 1 1    6   12    4 f   16.498   0.5964  279.935   17.891  258.800   32.411  289.198   21.456   16.018   1.0117   16.977   0.6319 -0.9590492 1.192831 
1 1 1    6   12    5 o   31.361   0.6366  990.502   39.911  988.957   57.342  991.953   55.586   31.334   0.9150   31.388   0.8855 -0.5465698E-01 1.273299 
1 1 1    6   12    6 o   30.169   0.6221  911.692   36.878  948.602   58.320  887.101   47.604   30.654   0.9513   29.684   0.8018 0.9697533 1.244138 
1 1 1    6   12    7 f   22.122   0.7213  499.393   30.782  509.435   38.956  482.700   50.224   22.461   0.8672   21.783   1.1528 0.6781654 1.442581 
1 1 1    6   12    8 f   18.618   0.5077  348.990   17.821  352.052   30.917  347.466   21.808   18.652   0.8288   18.585   0.5867 0.6699944E-01 1.015452 
1 1 1    6   12    9 o   26.524   0.5829  716.072   29.251  695.970   49.887  726.604   36.109   26.191   0.9524   26.858   0.6722 -0.6674423 1.165726 
1 1 1    6   12   10 o   3.3410   0.6986   11.626   4.9993   12.691   7.2173   10.645   6.9315   3.4699   0.9909   3.2120   0.9852 0.2579467 1.397281 
1 1 1    6   12   11 f   6.9243   0.5201   48.864   7.1487   43.800   10.369   53.452   9.8691   6.5738   0.7886   7.2747   0.6783 -0.7009320 1.040232 
1 1 1    6   12   12 o   8.0005   0.5081   67.427   7.7644   85.511   10.642   46.843   11.354   9.2116   0.5776   6.7893   0.8361 2.422304 1.016265 
1 1 1    6   12   13 o   4.9184   0.7348   25.464   6.9436   24.254   9.1555   27.102   10.653   4.7889   0.9887   5.0478   1.0873 -0.2589102 1.469608 
1 1 1    6   12   14 o   9.8485   0.4964   97.884   9.6310   96.080   12.526  100.493   15.063   9.7484   0.6425   9.9486   0.7570 -0.2002640 0.9928948 
1 1 1    6   12   15 o   10.189   0.4550  104.789   9.2660  104.061   13.297  105.476   12.919   10.153   0.6548   10.225   0.6318 -0.7214165E-01 0.9099132 
1 1 1    6   12   16 o   4.8048   1.1917   22.719   14.902  -0.7874   28.230   31.800   17.546   4.1828   1.8164   5.4268   1.5433 -1.243923 2.383490 
1 1 1    6   12   17 f   9.9735   0.5426  102.007   10.784   96.507   15.645  106.987   14.886   9.7053   0.8060   10.242   0.7267 -0.5363760 1.085255 
1 1 1    6   12   18 o   11.241   0.5390  129.063   11.987  132.893   15.974  124.126   18.137   11.448   0.6977   11.035   0.8218 0.4135418 1.078011 
1 1 1    6   12   19 o   4.1049   1.0841   14.770   11.714   19.363   13.539   1.0926   23.363   4.3275   1.3841   3.8824   1.6691 0.4450576 2.168294 
1 1 1    6   12   20 o   3.0678   0.9883 -11.7435   13.668 -23.4000   20.895  -3.0268   18.069   2.8631   1.3579   3.2726   1.4364 -0.4095240 1.976664 
1 1 1    6   12   21 o   4.6720   1.1008   18.379   13.533   41.689   20.514   0.4164   18.008   6.0000   1.6555   3.3441   1.4514 2.655858 2.201681 
1 1 1    6   12   22 o   4.2050   1.1517   9.1508   15.685   36.621   23.319 -13.5474   21.197   5.3960   1.8212   3.0141   1.4102 2.381921 2.303326 
1 1 1    6   12   23 f   3.6792   1.2222  -6.2146   18.066   7.5791   40.285  -9.6872   20.213   4.3795   2.0120   2.9788   1.3881 1.400706 2.444425 
1 1 1    6   12   24 o   4.3806   1.4615 -14.0695   32.464 -22.9341   41.797  -0.5906   51.540   3.9977   1.9031   4.7635   2.2187 -0.7658627 2.923094 
1 1 1    6   12   25 o   5.6840   1.4463   47.483   20.917   47.240   27.812   47.800   31.740   5.7162   1.9871   5.6519   2.1020 0.6427050E-01 2.892595 
1 1 1    6   12   26 o   3.4253   0.9858   5.0538   12.286 -19.0905   19.975   19.748   15.583   2.7162   1.2992   4.1345   1.4829 -1.418340 1.971549 
1 1 1    6   13    0 o   37.336   1.5400  1483.20   99.854  1540.40  117.598  1335.40  189.047   38.967   1.5141   35.704   2.6822 -0.000000 0.000000 
1 1 1    6   13    1 o   31.982   0.8443  1028.56   50.560  1056.30   89.237  1015.45   61.359   32.229   1.3844   31.735   0.9667 0.4934769 1.688558 
1 1 1    6   13    2 o   39.926   0.9572  1627.48   69.370  1604.70  128.012  1636.95   82.540   39.586   1.6169   40.265   1.0249 -0.6791725 1.914367 
1 1 1    6   13    3 o   10.019   0.5337  101.299   10.641   89.800   15.064  112.752   15.034   9.4465   0.7973   10.592   0.7097 -1.145494 1.067410 
1 1 1    6   13    4 o   37.218   0.6719  1394.92   49.670  1442.97   75.284  1357.87   66.097   37.764   0.9968   36.672   0.9012 1.091335 1.343766 
1 1 1    6   13    5 o   24.137   0.5368  589.211   25.585  601.651   33.809  572.540   39.138   24.452   0.6913   23.823   0.8214 0.6293869 1.073636 
1 1 1    6   13    6 o   11.682   0.4526  137.482   10.557  135.249   15.317  139.502   14.571   11.590   0.6608   11.775   0.6187 -0.1858253 0.9052549 
1 1 1    6   13    7 o   8.5916   0.5610   75.282   8.6142   73.312   16.266   76.049   10.155   8.4902   0.9579   8.6931   0.5841 -0.2029448 1.121957 
1 1 1    6   13    8 o   20.110   0.4107  406.930   16.516  397.764   23.313  416.164   23.400   19.882   0.5863   20.339   0.5753 -0.4570160 0.8213798 
1 1 1    6   13    9 o   10.347   0.4786  108.293   9.8962  102.567   13.940  114.109   14.051   10.069   0.6923   10.625   0.6612 -0.5568266 0.9572969 
1 1 1    6   13   10 o   6.7543   0.4828   45.683   6.4175   35.327   8.6524   58.347   9.5678   5.9059   0.7325   7.6027   0.6292 -1.696715 0.9656758 
1 1 1    6   13   11 o   16.143   0.3975  262.679   12.823  253.122   18.245  272.008   18.026   15.850   0.5756   16.436   0.5484 -0.5863876 0.7949669 
1 1 1    6   13   12 o   9.0342   0.4554   82.668   8.1991   76.574   11.786   88.381   11.413   8.7061   0.6769   9.3623   0.6095 -0.6561441 0.9108952 
1 1 1    6   13   13 o   8.5420   0.5083   74.976   8.5655   64.711   12.568   83.880   11.705   7.9768   0.7878   9.1073   0.6426 -1.130469 1.016626 
1 1 1    6   13   14 o   11.256   0.4515  127.424   10.009  130.149   15.653  125.539   13.018   11.349   0.6896   11.163   0.5831 0.1864166 0.9030702 
1 1 1    6   13   15 o   9.4479   0.5442   91.479   10.165  101.575   13.930   79.980   14.867   10.023   0.6949   8.8724   0.8378 1.150965 1.088473 
1 1 1    6   13   16 o   7.1650   0.8120   56.747   10.436   46.397   17.661   62.301   12.937   6.5157   1.3972   7.8143   0.8278 -1.298665 1.624009 
1 1 1    6   13   17 o   5.7895   0.9341   41.681   10.423   18.314   19.503   51.025   12.332   4.5014   1.6525   7.0777   0.8712 -2.576363 1.868101 
1 1 1    6   13   18 o   6.5678   1.3618   46.695   17.300   0.0000   0.0000   46.695   17.300  ?   ?    6.5678   1.3618      ?      ? 
1 1 1    6   13   19 o   4.7804   1.6815   23.660   19.943   0.0000   0.0000   23.660   19.943  ?   ?    4.7804   1.6815      ?      ? 
1 1 1    6   13   20 o   3.6724   1.0581   6.1487   12.586  -3.9093   19.844   12.918   16.280   3.3816   1.4940   3.9632   1.4989 -0.5815196 2.116288 
1 1 1    6   13   21 o   6.7503   1.2212   58.800   20.961   86.168   24.419 -17.8158   40.857   9.0547   1.3484   4.4458   2.0365 4.608924 2.442449 
1 1 1    6   13   22 o   3.8541   1.0965   10.431   13.364   18.706   18.627   1.6528   19.185   4.2830   1.6069   3.4252   1.4923 0.8577673 2.192956 
1 1 1    6   13   23 o   3.2846   1.0473  -8.2762   13.993   9.0000   23.721 -17.4963   17.329   3.9901   1.6976   2.5791   1.2271 1.411007 2.094682 
1 1 1    6   13   24 o   5.2499   1.8100   37.921   23.053   0.0000   0.0000   37.921   23.053  ?   ?    5.2499   1.8100      ?      ? 
1 1 1    6   13   25 o   3.6667   1.1119   10.071   14.568  -3.4000   27.033   15.585   17.295   3.5133   1.6262   3.8201   1.5166 -0.3068159 2.223703 
1 1 1    6   14    0 o   23.091   1.1371  579.324   45.190  616.900   53.564  486.538   84.171   24.668   1.0905   21.513   1.9957 -0.000000 0.000000 
1 1 1    6   14    1 o   21.547   0.6994  467.353   30.140   0.0000   0.0000  467.353   30.140  ?   ?    21.547   0.6994      ?      ? 
1 1 1    6   14    2 o   13.969   0.6051  198.065   15.552  194.832   28.052  199.500   18.688   13.858   1.0121   14.081   0.6636 -0.2225332 1.210250 
1 1 1    6   14    3 o   14.996   0.4745  227.310   13.730  223.605   22.506  229.506   17.328   14.884   0.7560   15.109   0.5734 -0.2248230 0.9489082 
1 1 1    6   14    4 o   7.6056   0.6613   58.987   10.003   66.382   14.198   51.700   14.095   8.0878   0.8778   7.1235   0.9894 0.9642639 1.322608 
1 1 1    6   14    5 o   13.021   0.3962  170.713   10.284  174.136   14.068  166.784   15.072   13.164   0.5343   12.877   0.5852 0.2870646 0.7924641 
1 1 1    6   14    6 o   32.932   0.5394  1093.88   35.407  1118.12   52.524  1073.69   47.937   33.254   0.7898   32.610   0.7350 0.6433334 1.078852 
1 1 1    6   14    7 o   11.864   0.4423  142.496   10.382  141.128   15.838  143.527   13.749   11.805   0.6708   11.924   0.5765 -0.1195364 0.8845171 
1 1 1    6   14    8 f   13.954   0.4316  198.809   11.718  183.959   18.479  208.797   15.155   13.499   0.6845   14.409   0.5259 -0.9103775 0.8631502 
1 1 1    6   14    9 o   10.542   0.3884  112.011   8.1865  109.694   11.641  114.278   11.515   10.432   0.5579   10.651   0.5406 -0.2182894 0.7768547 
1 1 1    6   14   10 o   9.8173   0.4781   97.219   9.3548   95.684   12.672   99.056   13.868   9.7359   0.6508   9.8986   0.7005 -0.1627150 0.9561469 
1 1 1    6   14   11 o   17.166   0.3880  296.780   13.318  289.669   18.845  303.875   18.824   16.959   0.5556   17.373   0.5418 -0.4138813 0.7760168 
1 1 1    6   14   12 o   18.420   0.4064  342.009   14.957  347.428   21.689  337.096   20.653   18.557   0.5844   18.284   0.5648 0.2726612 0.8127269 
1 1 1    6   14   13 o   6.0378   1.0368   41.641   10.271   31.104   25.062   43.768   11.259   5.5125   1.8879   6.5631   0.8578 -1.050600 2.073645 
1 1 1    6   14   14 o   13.523   0.4174  184.303   11.288  186.379   16.146  182.317   15.787   13.597   0.5937   13.449   0.5869 0.1477575 0.8348644 
1 1 1    6   14   15 o   7.5545   0.5864   58.490   8.7613   54.029   13.094   62.106   11.789   7.2809   0.8992   7.8282   0.7530 -0.5473399 1.172845 
1 1 1    6   14   16 o   8.4988   0.5407   73.210   9.1857   73.755   13.212   72.700   12.780   8.5279   0.7746   8.4698   0.7545 0.5812836E-01 1.081313 
1 1 1    6   14   17 o   3.7178   1.0291   10.036   11.105   11.121   14.985   8.7143   16.540   3.7387   1.4322   3.6969   1.4782 0.4183388E-01 2.058231 
1 1 1    6   14   18 o   5.9629   1.0052   38.942   11.897   49.150   17.669   30.477   16.090   6.6874   1.3672   5.2384   1.4738 1.448948 2.010324 
1 1 1    6   14   19 f   7.0175   1.3399   44.266   14.431   70.869   39.642   40.201   15.494   7.9033   2.3415   6.1317   1.3036 1.771612 2.679901 
1 1 1    6   14   20 o   6.9558   1.0206   57.487   13.117   39.093   22.714   66.691   16.067   5.8798   1.7793   8.0318   1.0002 -2.151962 2.041208 
1 1 1    6   14   21 o   6.4231   2.0179   53.800   28.884   0.0000   0.0000   53.800   28.884  ?   ?    6.4231   2.0179      ?      ? 
1 1 1    6   14   22 o   3.9808   1.1926   12.783   16.198   21.734   25.509   6.7342   20.968   4.3804   1.8043   3.5811   1.5602 0.7993104 2.385299 
1 1 1    6   14   23 o   4.8599   1.3942   27.347   19.118   0.9843   51.766   31.511   20.573   4.7050   2.2021   5.0148   1.7105 -0.3098211 2.788350 
1 1 1    6   14   24 f   3.4184   1.0068   8.0092   11.787  -5.0171   20.567   14.379   14.383   3.1420   1.4413   3.6947   1.4061 -0.5526667 2.013585 
1 1 1    6   14   25 o   3.6080   1.2540 -24.7020   20.880  -6.2995   51.543 -28.3147   22.837   4.4814   2.1275   2.7347   1.3279 1.746695 2.507952 
1 1 1    6   15    0 o   19.828   0.8024  397.072   31.702  397.072   31.702   0.0000   0.0000   19.828   0.8024   19.828   0.8024 -0.000000 0.000000 
1 1 1    6   15    1 o   21.064   0.6850  447.021   28.857   0.0000   0.0000  447.021   28.857  ?   ?    21.064   0.6850      ?      ? 
1 1 1    6   15    2 o   17.053   0.6541  294.947   22.309  295.400   31.673  294.500   31.428   17.065   0.9280   17.040   0.9222 0.2449799E-01 1.308281 
1 1 1    6   15    3 o   22.304   0.5452  505.774   23.428  494.509   38.467  512.417   29.539   22.068   0.8715   22.539   0.6553 -0.4704189 1.090405 
1 1 1    6   15    4 o   18.624   0.6531  369.056   20.701  327.561   40.939  383.311   23.995   17.772   1.1518   19.475   0.6160 -1.703251 1.306178 
1 1 1    6   15    5 o   4.3877   0.5755   19.763   4.8747   27.082   7.2484   13.718   6.5868   5.1747   0.7004   3.6006   0.9133 1.574166 1.150916 
1 1 1    6   15    6 o   2.5570   0.6801   3.9933   4.9087   8.4560   7.3135   0.3349   6.6218   2.9895   1.0199   2.1244   0.9001 0.8651013 1.360258 
1 1 1    6   15    7 o   6.9347   0.5375   47.592   7.3406   55.824   11.697   42.244   9.4285   7.4133   0.7889   6.4561   0.7302 0.9572535 1.074963 
1 1 1    6   15    8 o   38.815   0.6728  1526.06   48.645  1505.75   58.774  1570.24   86.675   38.549   0.7623   39.081   1.1089 -0.5323219 1.345671 
1 1 1    6   15    9 o   3.6473   0.8726   10.637   8.7400  -3.2000   12.985   22.100   11.818   2.7440   1.2106   4.5505   1.2569 -1.806487 1.745110 
1 1 1    6   15   10 f   13.843   0.4711  193.562   12.170  194.627   21.509  193.061   14.761   13.842   0.7769   13.843   0.5331 -0.1151085E-02 0.9422473 
1 1 1    6   15   11 o   8.3142   0.4690   69.956   7.7814   71.963   10.760   67.754   11.267   8.4427   0.6372   8.1857   0.6882 0.2570705 0.9379209 
1 1 1    6   15   12 o   21.754   0.3992  476.599   17.357  477.289   24.977  475.953   24.138   21.766   0.5737   21.741   0.5551 0.2537155E-01 0.7983328 
1 1 1    6   15   13 o   10.541   0.7109  132.334   11.581   83.275   23.489  148.089   13.311   8.9543   1.3116   12.128   0.5488 -3.173958 1.421770 
1 1 1    6   15   14 o   7.2102   0.6344   53.427   9.0711   57.703   12.411   48.523   13.291   7.5334   0.8238   6.8871   0.9649 0.6463041 1.268718 
1 1 1    6   15   15 o   7.3784   0.6298   56.297   9.1466   63.452   12.474   47.977   13.452   7.9078   0.7887   6.8490   0.9820 1.058789 1.259539 
1 1 1    6   15   16 o   9.0502   0.6703   90.295   11.199   64.926   18.028  106.236   14.291   7.8800   1.1439   10.220   0.6991 -2.340432 1.340632 
1 1 1    6   15   17 o   6.1507   0.9296   40.782   11.442   57.352   16.614   25.831   15.781   7.4251   1.1188   4.8763   1.4848 2.548753 1.859125 
1 1 1    6   15   18 o   5.2283   1.0187   30.719   12.283   44.655   15.624   8.1655   19.875   6.4845   1.2500   3.9720   1.6090 2.512561 2.037468 
1 1 1    6   15   19 o   3.9511   1.1533   9.3575   14.488  -4.4397   27.196   14.825   17.119   3.8428   1.7201   4.0593   1.5366 -0.2164791 2.306504 
1 1 1    6   15   20 o   5.6211   1.3223   39.806   17.385   36.047   23.851   44.066   25.394   5.3830   1.8417   5.8591   1.8978 -0.4761229 2.644573 
1 1 1    6   15   21 o   5.0637   1.2739   35.536   17.564 -23.7215   49.612   44.027   18.780   4.1860   2.0141   5.9414   1.5604 -1.755324 2.547819 
1 1 1    6   15   22 o   4.3031   1.2798   12.404   19.226  -1.2000   30.026   21.858   25.031   3.9731   1.7905   4.6332   1.8293 -0.6601162 2.559696 
1 1 1    6   15   23 o   3.9346   1.1813   12.688   15.085   2.2000   31.545   15.797   17.177   3.9657   1.8062   3.9035   1.5231 0.6229329E-01 2.362626 
1 1 1    6   15   24 o   4.1114   1.1420   18.961   14.780  -0.0816   25.950   28.104   17.981   3.5712   1.6310   4.6516   1.5988 -1.080461 2.283960 
1 1 1    6   16    0 o   26.734   1.1098  776.862   47.639  807.600   54.271  673.652   99.446   28.237   0.9635   25.231   1.9996 -0.000000 0.000000 
1 1 1    6   16    1 o   11.558   0.7733  146.083   12.215  124.021   31.594  149.960   13.245   10.907   1.4483   12.210   0.5424 -1.302292 1.546549 
1 1 1    6   16    2 o   60.838   0.8159  3803.69   97.976  3798.33  151.062  3807.58  128.722   60.668   1.2450   61.009   1.0549 -0.3410339 1.631843 
1 1 1    6   16    3 o   25.341   0.9897  687.310   31.758  648.061   91.636  692.668   33.857   24.489   1.8710   26.193   0.6463 -1.704277 1.979481 
1 1 1    6   16    4 o   11.915   0.4598  143.584   10.594  143.060   17.336  143.896   13.383   11.882   0.7295   11.949   0.5600 -0.6708527E-01 0.9196956 
1 1 1    6   16    5 o   17.767   0.4643  318.918   16.497  311.845   23.252  326.087   23.409   17.567   0.6618   17.966   0.6515 -0.3995876 0.9286673 
1 1 1    6   16    6 o   21.048   0.5683  454.272   20.993  439.200   40.694  459.737   24.506   20.734   0.9813   21.363   0.5736 -0.6288052 1.136664 
1 1 1    6   16    7 o   23.109   0.9433  567.639   31.857  574.166   34.912  535.162   77.875   23.821   0.7328   22.397   1.7385 1.423328 1.886619 
1 1 1    6   16    8 o   20.587   0.4733  424.609   19.225  406.566   24.984  450.804   30.103   20.070   0.6224   21.103   0.7132 -1.033184 0.9466286 
1 1 1    6   16    9 o   26.011   0.4377  680.725   22.704  647.719   30.734  720.374   33.685   25.325   0.6068   26.697   0.6309 -1.371992 0.8753239 
1 1 1    6   16   10 o   22.259   0.4154  499.912   18.438  453.343   25.975  547.198   26.175   21.205   0.6125   23.312   0.5614 -2.107012 0.8308424 
1 1 1    6   16   11 o   35.998   0.4531  1306.40   32.570  1269.40   44.620  1348.60   47.653   35.459   0.6292   36.536   0.6521 -1.076542 0.9061671 
1 1 1    6   16   12 o   13.092   0.4261  172.328   11.144  165.893   15.307  179.586   16.257   12.833   0.5964   13.350   0.6088 -0.5170975 0.8522546 
1 1 1    6   16   13 f   8.9917   0.5442   83.211   9.5919   86.894   12.559   78.057   14.859   9.2519   0.6787   8.7316   0.8509 0.5202293 1.088427 
1 1 1    6   16   14 o   15.348   0.4518  236.351   13.713  228.354   17.957  247.540   21.240   15.048   0.5966   15.648   0.6787 -0.6002522 0.9036458 
1 1 1    6   16   15 o   5.1757   1.1523   29.017   11.621   0.0000   0.0000   29.017   11.621  ?   ?    5.1757   1.1523      ?      ? 
1 1 1    6   16   16 o   5.4738   1.1643   33.005   13.716   34.400   20.626   31.900   18.364   5.5707   1.6978   5.3768   1.5938 0.1939483 2.328666 
1 1 1    6   16   17 o   5.6553   1.1256   35.005   13.347   39.348   17.677   29.244   20.358   6.0255   1.4780   5.2851   1.6980 0.7403383 2.251127 
1 1 1    6   16   18 o   6.8389   1.3063   55.047   18.216   52.329   24.509   58.401   27.229   6.6747   1.7963   7.0031   1.8971 -0.3284149 2.612607 
1 1 1    6   16   19 f   4.7276   1.7372   22.793   21.560   0.0000   0.0000   22.793   21.560  ?   ?    4.7276   1.7372      ?      ? 
1 1 1    6   16   20 o   4.0133   1.1649   6.5749   13.303   30.000   26.969  -0.9577   15.293   5.0538   1.9249   2.9728   1.3125 2.080982 2.329811 
1 1 1    6   16   21 o   4.7247   1.4561   12.242   21.851   6.7817   24.756   31.497   46.489   3.9604   1.7103   5.4890   2.3569 -1.528622 2.912108 
1 1 1    6   16   22 o   4.2230   1.0797   20.973   13.628  -6.5336   24.754   32.936   16.325   3.3503   1.5527   5.0956   1.5007 -1.745360 2.159344 
1 1 1    6   16   23 o   4.2685   1.1871   17.860   16.824  -6.4421   24.966   38.074   22.769   3.3337   1.5499   5.2033   1.7986 -1.869540 2.374268 
1 1 1    6   16   24 o   5.0595   1.2802   31.753   15.690   38.085   27.425   28.673   19.130   5.3180   1.9585   4.8011   1.6492 0.5168843 2.560385 
1 1 1    6   17    0 o   4.7503   1.3726   27.900   11.314   27.900   11.314   0.0000   0.0000   4.7503   1.3726   4.7503   1.3726 -0.000000 0.000000 
1 1 1    6   17    1 o   9.4095   0.6297   90.379   11.780   78.700   16.575  102.300   16.746   8.7834   0.9435   10.036   0.8343 -1.252336 1.259485 
1 1 1    6   17    2 o   30.466   0.5684  944.414   34.323  919.103   51.724  964.329   45.880   30.069   0.8601   30.863   0.7433 -0.7945938 1.136757 
1 1 1    6   17    3 o   28.771   0.6296  836.538   32.840  856.100   61.290  828.660   38.894   28.901   1.0603   28.641   0.6790 0.2608585 1.259102 
1 1 1    6   17    4 o   26.687   0.4934  722.979   25.832  703.121   40.375  736.742   33.613   26.346   0.7663   27.028   0.6218 -0.6817722 0.9868166 
1 1 1    6   17    5 o   12.659   0.4309  161.826   10.857  159.391   16.109  163.853   14.697   12.566   0.6409   12.752   0.5762 -0.1860170 0.8618912 
1 1 1    6   17    6 o   11.546   0.4379  135.175   10.009  131.046   15.148  138.375   13.335   11.380   0.6655   11.713   0.5692 -0.3323460 0.8757738 
1 1 1    6   17    7 o   17.314   0.5396  302.563   18.582  288.409   24.779  320.750   28.088   16.864   0.7347   17.765   0.7906 -0.9008389 1.079224 
1 1 1    6   17    8 o   19.407   0.4327  376.861   16.406  366.767   20.935  392.927   26.412   19.088   0.5484   19.725   0.6695 -0.6371651 0.8654101 
1 1 1    6   17    9 o   19.126   0.4028  367.644   15.387  352.356   21.076  385.094   22.517   18.703   0.5634   19.549   0.5759 -0.8464012 0.8056703 
1 1 1    6   17   10 o   13.038   0.4084  171.071   10.641  165.330   14.682  177.423   15.443   12.809   0.5731   13.268   0.5820 -0.4586058 0.8167843 
1 1 1    6   17   11 o   12.765   0.4248  164.178   10.831  166.748   15.002  161.379   15.655   12.872   0.5827   12.658   0.6184 0.2139835 0.8496726 
1 1 1    6   17   12 o   13.548   0.4122  185.236   11.151  173.317   15.289  198.782   16.300   13.083   0.5843   14.012   0.5816 -0.9290028 0.8244479 
1 1 1    6   17   13 o   6.6473   0.7797   47.404   9.8468   38.247   14.667   54.919   13.286   5.9598   1.2694   7.3348   0.9057 -1.375005 1.559373 
1 1 1    6   17   14 o   6.6100   0.8539   44.676   11.289   0.0000   0.0000   44.676   11.289  ?   ?    6.6100   0.8539      ?      ? 
1 1 1    6   17   15 o   7.9187   0.7675   66.106   11.442   46.329   15.675   88.667   16.741   6.5460   1.2427   9.2914   0.9009 -2.745373 1.534923 
1 1 1    6   17   16 o   9.5371   0.6181   93.005   11.218   90.130   18.882   94.574   13.947   9.3994   1.0044   9.6748   0.7208 -0.2754059 1.236298 
1 1 1    6   17   17 o   4.2583   1.1234   16.292   12.642   20.930   20.028   13.220   16.299   4.5899   1.6762   3.9266   1.4963 0.6632841 2.246877 
1 1 1    6   17   18 o   3.9489   1.1399   8.2588   14.627  -4.2385   23.682   15.966   18.598   3.6476   1.6207   4.2503   1.6034 -0.6027188 2.279805 
1 1 1    6   17   19 f   5.5502   1.4569   38.666   22.952   50.300   25.728  -6.6932   50.801   6.3213   1.8894   4.7791   2.2182 1.542233 2.913783 
1 1 1    6   17   20 o   5.1426   1.2406   31.482   14.610   27.277   17.841   40.045   25.458   4.7572   1.5930   5.5280   1.9023 -0.7708545 2.481226 
1 1 1    6   17   21 o   4.3598   1.3381   16.142   21.429   16.900   27.773   15.027   33.686   4.3054   1.8344   4.4142   1.9485 -0.1088362 2.676162 
1 1 1    6   17   22 o   2.9991   0.9763  -5.0723   13.144 -28.0000   26.379   2.5009   15.161   2.9552   1.4332   3.0431   1.3262 -0.8783937E-01 1.952666 
1 1 1    6   17   23 o   4.6144   1.2396   25.798   15.593   23.613   25.855   27.047   19.548   4.5595   1.8393   4.6694   1.6624 -0.1098638 2.479177 
1 1 1    6   18    1 f   17.582   0.5396  314.515   17.758  312.500   31.094  315.491   21.633   17.491   0.8888   17.673   0.6121 -0.1811733 1.079197 
1 1 1    6   18    2 o   5.1957   0.5046   27.250   5.2315   29.651   7.7063   25.198   7.1249   5.4071   0.7126   4.9843   0.7147 0.4227409 1.009278 
1 1 1    6   18    3 o   13.700   0.5730  187.426   14.223  199.960   26.843  182.534   16.770   13.962   0.9612   13.438   0.6240 0.5245028 1.146022 
1 1 1    6   18    4 o   9.7843   0.4616   96.638   8.7502   97.234   14.279   96.280   11.073   9.7956   0.7288   9.7729   0.5665 0.2268600E-01 0.9231226 
1 1 1    6   18    5 o   3.9661   0.6833   17.470   5.6691   9.1354   9.0616   22.830   7.2668   3.1853   1.1320   4.7470   0.7654 -1.561659 1.366525 
1 1 1    6   18    6 o   16.173   0.4009  263.378   12.965  264.574   18.482  262.219   18.191   16.209   0.5701   16.138   0.5636 0.7102394E-01 0.8017098 
1 1 1    6   18    7 o   12.971   0.6385  164.649   16.116  143.752   20.145  201.792   26.857   11.888   0.8473   14.053   0.9556 -2.164890 1.277087 
1 1 1    6   18    8 o   35.469   0.6072  1269.42   42.779  1196.65   56.692  1365.65   65.191   34.320   0.8259   36.618   0.8902 -2.297207 1.214307 
1 1 1    6   18    9 f   19.257   0.4684  371.600   17.961  350.778   24.077  397.728   26.970   18.657   0.6453   19.858   0.6791 -1.201155 0.9367552 
1 1 1    6   18   10 o   19.156   0.4594  374.230   17.215  361.754   27.078  382.692   22.301   18.856   0.7180   19.455   0.5732 -0.5985031 0.9187180 
1 1 1    6   18   11 o   9.3316   0.4958   87.198   9.1976   79.926   12.221   96.699   13.969   8.8896   0.6873   9.7735   0.7146 -0.8839235 0.9915333 
1 1 1    6   18   12 o   8.6798   0.4928   76.326   8.4857   63.865   11.692   90.194   12.334   7.9249   0.7377   9.4347   0.6537 -1.509784 0.9856458 
1 1 1    6   18   13 o   5.2683   0.8157   27.859   8.2773   40.846   13.482   20.002   10.486   6.2082   1.1273   4.3284   1.1793 1.879804 1.631428 
1 1 1    6   18   14 f   5.8499   0.8428   35.610   9.3538   45.806   15.201   29.397   11.866   6.5027   1.2135   5.1971   1.1698 1.305584 1.685536 
1 1 1    6   18   15 o   8.2369   0.6149   68.055   10.073   78.072   15.166   60.151   13.473   8.7739   0.8643   7.7000   0.8749 1.073876 1.229809 
1 1 1    6   18   16 o   4.3299   0.9661   20.556   9.6481   13.319   15.033   25.626   12.581   3.8513   1.4438   4.8086   1.2840 -0.9572647 1.932189 
1 1 1    6   18   17 o   6.1695   1.1327   43.606   14.892   60.842   20.712   25.160   21.427   7.4148   1.4486   4.9241   1.7418 2.490616 2.265434 
1 1 1    6   18   18 o   4.5970   1.2662   15.222   16.214   4.3544   19.631   38.546   28.759   3.5828   1.5348   5.6112   2.0143 -2.028401 2.532420 
1 1 1    6   18   19 o   5.6999   1.1469   38.394   15.310   15.261   20.345   68.600   23.248   4.0080   1.6264   7.3918   1.6175 -3.383831 2.293749 
1 1 1    6   18   20 o   4.5024   1.2035   23.506   15.048   28.050   19.468   16.762   23.718   4.7741   1.6624   4.2306   1.7408 0.5435300 2.407065 
1 1 1    6   18   21 o   4.9498   1.0227   35.753   13.282 -14.2000   30.691   47.264   14.733   3.5089   1.6587   6.3907   1.1966 -2.881750 2.045320 
1 1 1    6   18   22 o   4.8983   1.3333   32.737   20.137   43.079   22.201 -15.2566   47.824   5.6362   1.7689   4.1604   1.9954 1.475843 2.666537 
1 1 1    6   19    1 o   27.579   0.5985  773.498   32.895  784.848   44.863  760.300   48.377   27.818   0.8064   27.340   0.8847 0.4775791 1.197074 
1 1 1    6   19    2 o   3.0616   1.1690   6.8901   9.9631   6.8901   9.9631   0.0000   0.0000   3.0616   1.1690  ?   ?       ?      ? 
1 1 1    6   19    3 o   5.3002   0.9511   29.808   10.042   35.238   15.409   25.800   13.240   5.7040   1.3683   4.8965   1.3214 0.8075533 1.902206 
1 1 1    6   19    4 o   21.345   0.4951  464.937   20.489  444.422   32.928  477.898   26.173   20.924   0.7868   21.765   0.6013 -0.8411102 0.9902692 
1 1 1    6   19    5 o   25.599   0.5410  661.830   25.058  670.200   46.826  658.472   29.663   25.638   0.9132   25.560   0.5803 0.7805824E-01 1.081986 
1 1 1    6   19    6 o   24.785   0.4517  628.281   21.689  581.307   34.585  658.733   27.846   23.982   0.7211   25.587   0.5441 -1.605894 0.9033347 
1 1 1    6   19    7 o   8.4374   0.8395   72.148   14.167   0.0000   0.0000   72.148   14.167  ?   ?    8.4374   0.8395      ?      ? 
1 1 1    6   19    8 o   9.9703   0.4536  100.056   8.9743   94.670   11.847  107.308   13.748   9.6645   0.6129   10.276   0.6689 -0.6117163 0.9072369 
1 1 1    6   19    9 o   19.535   0.3879  383.518   15.126  352.728   20.870  417.594   21.955   18.708   0.5578   20.361   0.5391 -1.652809 0.7757488 
1 1 1    6   19   10 o   19.421   0.3926  380.232   15.248  370.098   21.317  390.847   21.818   19.156   0.5564   19.687   0.5541 -0.5303402 0.7852744 
1 1 1    6   19   11 o   7.5467   0.5874   58.858   8.6999   54.385   13.357   62.154   11.466   7.2768   0.9178   7.8165   0.7334 -0.5397229 1.174826 
1 1 1    6   19   12 o   7.2122   0.7068   53.131   10.157   47.284   13.864   59.905   14.923   6.7818   1.0222   7.6425   0.9763 -0.8607931 1.413505 
1 1 1    6   19   13 o   2.8543   0.8759  -0.7401   9.2631 -11.7041   16.516   4.2914   11.188   2.7506   1.2725   2.9580   1.2039 -0.2073870 1.751721 
1 1 1    6   19   14 o   6.2212   1.0339   42.158   12.942   56.425   18.382   28.136   18.224   7.2839   1.3100   5.1585   1.6000 2.125419 2.067841 
1 1 1    6   19   15 o   5.6857   1.1613   37.393   13.870   34.000   22.048   39.616   17.844   5.4639   1.7682   5.9075   1.5058 -0.4436255 2.322516 
1 1 1    6   19   16 o   6.7328   0.8824   59.375   10.730   24.324   17.768   79.492   13.461   4.6835   1.5897   8.7821   0.7664 -4.098689 1.764785 
1 1 1    6   19   17 o   5.5955   1.1068   43.752   15.102   55.145   16.583 -11.6147   36.557   7.1308   1.1628   4.0603   1.8836 3.070449 2.213570 
1 1 1    6   19   18 o   7.0393   1.4598   63.051   17.441   85.240   47.665   59.621   18.741   6.9716   2.5793   7.1071   1.3681 -0.1354814 2.919677 
1 1 1    6   19   19 o   4.4141   1.6759   21.956   20.403   21.956   20.403   0.0000   0.0000   4.4141   1.6759  ?   ?       ?      ? 
1 1 1    6   19   20 o   3.7057   1.0711   11.754   12.711   7.1043   19.108   15.444   17.023   3.5356   1.5144   3.8758   1.5151 -0.3401868 2.142211 
1 1 1    6   19   21 o   5.0106   1.1625   32.932   13.050   32.397   23.410   33.173   15.718   4.8935   1.8082   5.1278   1.4616 -0.2342887 2.325006 
1 1 1    6   20    0 o   19.690   0.8278  392.300   32.469  392.300   32.469   0.0000   0.0000   19.690   0.8278   19.690   0.8278 -0.000000 0.000000 
1 1 1    6   20    1 o   50.132   0.6207  2541.63   61.977  2642.50   92.674  2460.01   83.363   51.003   0.9085   49.262   0.8461 1.741676 1.241497 
1 1 1    6   20    2 f   54.842   0.4929  3051.32   47.945  2998.55   91.910  3071.06   56.197   54.400   0.8448   55.285   0.5083 -0.8848038 0.9858672 
1 1 1    6   20    3 o   52.236   0.5056  2739.27   46.129  2788.08   91.325  2722.56   53.449   52.424   0.8710   52.047   0.5135 0.3766632 1.011103 
1 1 1    6   20    4 o   28.369   0.4534  817.990   24.994  787.856   40.036  837.234   31.994   27.904   0.7174   28.833   0.5548 -0.9290524 0.9068953 
1 1 1    6   20    5 o   15.436   0.4779  249.937   13.576  221.540   23.749  263.721   16.546   14.709   0.8073   16.162   0.5119 -1.452738 0.9558764 
1 1 1    6   20    6 o   22.446   0.4752  513.910   20.551  497.026   33.635  523.967   25.961   22.109   0.7607   22.783   0.5697 -0.6743393 0.9503931 
1 1 1    6   20    7 f   25.158   0.6801  661.692   26.588  622.382   60.457  671.118   29.605   24.511   1.2333   25.806   0.5736 -1.295095 1.360152 
1 1 1    6   20    8 o   28.492   0.4826  828.373   25.749  806.932   44.834  838.926   31.454   28.146   0.7965   28.839   0.5453 -0.6928482 0.9652687 
1 1 1    6   20    9 o   6.5927   0.5521   44.784   7.1294   41.766   11.051   46.935   9.3313   6.3860   0.8652   6.7995   0.6862 -0.4134583 1.104279 
1 1 1    6   20   10 o   14.976   0.4522  227.102   13.269  223.546   20.890  229.508   17.181   14.862   0.7028   15.090   0.5693 -0.2277956 0.9044229 
1 1 1    6   20   11 o   13.762   0.5036  196.953   12.731  182.696   22.632  203.553   15.398   13.336   0.8485   14.188   0.5426 -0.8521843 1.007187 
1 1 1    6   20   12 o   13.505   0.4466  184.306   12.026  175.477   17.435  192.320   16.610   13.191   0.6609   13.819   0.6010 -0.6286507 0.8932418 
1 1 1    6   20   13 o   12.127   0.4749  148.923   11.493  135.560   15.911  163.502   16.619   11.555   0.6885   12.699   0.6543 -1.144375 0.9498252 
1 1 1    6   20   14 o   15.691   0.4996  248.005   15.574  235.730   20.669  264.127   23.687   15.254   0.6775   16.128   0.7343 -0.8744535 0.9991111 
1 1 1    6   20   15 o   5.1097   1.0274   29.154   10.599   23.698   13.027   39.843   18.233   4.5087   1.3437   5.7107   1.5546 -1.202077 2.054841 
1 1 1    6   20   16 f   6.8686   1.6702   71.570   29.624   94.985   40.486   44.589   43.461   7.9977   2.3655   5.7394   2.3585 2.258282 3.340374 
1 1 1    6   20   17 o   4.4880   1.2795   19.226   13.453   13.386   41.032   19.929   14.240   4.7752   2.1269   4.2008   1.4231 0.5744228 2.559072 
1 1 1    6   20   18 o   5.2605   1.4683   35.745   25.530  -1.2796   43.196   55.621   31.649   4.3600   2.0309   6.1611   2.1210 -1.801138 2.936541 
1 1 1    6   20   19 o   5.4232   1.0801   39.355   14.809   60.084   19.011   7.3715   23.614   7.0703   1.3940   3.7762   1.6502 3.294110 2.160138 
1 1 1    6   20   20 o   5.0353   1.5612   32.900   17.354   0.0000   0.0000   32.900   17.354  ?   ?    5.0353   1.5612      ?      ? 
1 1 1    6   21    0 f   31.835   0.7811  1022.90   49.668  1022.90   49.668   0.0000   0.0000   31.835   0.7811   31.835   0.7811 -0.000000 0.000000 
1 1 1    6   21    1 o   30.329   0.4523  933.513   26.233  913.319   43.833  944.783   32.745   30.028   0.7299   30.631   0.5345 -0.6036682 0.9046669 
1 1 1    6   21    2 o   22.075   0.4577  489.700   20.208   0.0000   0.0000  489.700   20.208  ?   ?    22.075   0.4577      ?      ? 
1 1 1    6   21    3 o   19.875   0.8271  414.134   20.293  399.427   60.878  415.973   21.524   19.423   1.5671   20.327   0.5294 -0.9039364 1.654146 
1 1 1    6   21    4 o   15.901   0.8919  307.231   17.069  208.769   47.591  321.766   18.285   13.925   1.7089   17.877   0.5114 -3.951895 1.783774 
1 1 1    6   21    5 o   38.074   0.4851  1495.94   34.289  1401.90   60.031  1541.48   41.775   37.062   0.8099   39.087   0.5344 -2.024731 0.9702876 
1 1 1    6   21    6 o   15.209   0.5813  238.983   17.400  221.900   26.511  251.912   23.063   14.691   0.9023   15.726   0.7333 -1.035283 1.162688 
1 1 1    6   21    7 o   23.185   0.6585  562.133   23.333  527.967   54.187  569.911   25.853   22.583   1.1997   23.787   0.5434 -1.203913 1.317066 
1 1 1    6   21    8 o   15.771   0.3720  251.275   11.697  241.226   16.999  260.312   16.121   15.465   0.5496   16.077   0.5014 -0.6116419 0.7439342 
1 1 1    6   21    9 o   5.2688   0.9104   30.961   9.1753   32.195   11.243   28.500   15.877   5.4732   1.0654   5.0644   1.4766 0.4088206 1.820863 
1 1 1    6   21   10 o   4.2339   0.8379   18.960   7.3657   18.703   10.134   19.247   10.725   4.2025   1.1651   4.2652   1.2044 -0.6268740E-01 1.675712 
1 1 1    6   21   11 o   3.6317   1.1082   0.4467   13.136  -1.3000   15.353   5.2168   25.372   3.0797   1.3384   4.1837   1.7667 -1.103948 2.216411 
1 1 1    6   21   12 o   4.9656   1.0250   28.140   10.596   22.698   18.868   30.647   12.806   4.6576   1.6357   5.2736   1.2358 -0.6159639 2.050026 
1 1 1    6   21   13 o   7.6086   1.2131   70.764   16.084   52.168   33.372   76.390   18.356   6.6494   2.1769   8.5678   1.0712 -1.918415 2.426188 
1 1 1    6   21   14 f   7.1443   0.9213   58.652   12.387   47.955   19.368   66.056   16.114   6.3948   1.5341   7.8938   1.0207 -1.498985 1.842604 
1 1 1    6   21   15 o   4.6233   0.9804   26.332   11.965   42.586   15.289   0.6454   19.219   5.9799   1.3142   3.2668   1.4553 2.713148 1.960850 
1 1 1    6   21   16 o   8.8208   0.6637   82.574   11.452   80.095   17.983   84.265   14.853   8.6561   1.0388   8.9855   0.8265 -0.3294592 1.327459 
1 1 1    6   21   17 o   4.3048   1.3129   16.608   20.664   22.300   26.021   6.8901   34.001   4.4526   1.8268   4.1570   1.8863 0.2956610 2.625850 
1 1 1    6   21   18 o   4.8014   1.2887   28.374   18.199   11.400   26.439   43.659   25.088   4.0283   1.7535   5.5746   1.8890 -1.546279 2.577441 
1 1 1    6   21   19 o   3.1522   1.5329 -31.3741   30.728   0.0000   0.0000 -31.3741   30.728  ?   ?    3.1522   1.5329      ?      ? 
1 1 1    6   22    0 o   49.331   0.7279  2453.20   71.784  2453.20   71.784   0.0000   0.0000   49.331   0.7279   49.331   0.7279 -0.000000 0.000000 
1 1 1    6   22    1 o   28.591   0.7228  828.932   41.330   0.0000   0.0000  828.932   41.330  ?   ?    28.591   0.7228      ?      ? 
1 1 1    6   22    2 o   36.571   0.4520  1348.62   31.603  1359.86   53.243  1342.51   39.269   36.634   0.7267   36.508   0.5378 0.1262856 0.9040508 
1 1 1    6   22    3 o   47.778   0.4534  2318.15   40.684  2265.25   70.519  2344.54   49.810   47.287   0.7457   48.270   0.5160 -0.9830208 0.9067618 
1 1 1    6   22    4 o   10.363   0.4449  107.640   8.5949  110.776   15.311  106.197   10.386   10.454   0.7323   10.272   0.5055 0.1821928 0.8898469 
1 1 1    6   22    5 o   7.7670   0.8859   65.278   11.919   61.912   22.255   66.632   14.115   7.4710   1.5406   8.0631   0.8753 -0.5920501 1.771880 
1 1 1    6   22    6 o   14.473   0.5347  213.936   15.451  197.714   21.604  230.922   22.108   13.903   0.7770   15.043   0.7348 -1.140032 1.069431 
1 1 1    6   22    7 o   16.901   0.6170  297.318   17.244  281.582   36.177  301.944   19.615   16.504   1.0960   17.298   0.5670 -0.7946796 1.233986 
1 1 1    6   22    8 o   14.890   0.4665  219.295   13.642  245.518   21.888  202.639   17.444   15.596   0.7017   14.184   0.6149 1.412024 0.9330019 
1 1 1    6   22    9 o   18.374   0.8237  334.157   19.173  329.216   20.320  374.229   57.869   18.059   0.5626   18.688   1.5483 -0.6287403 1.647338 
1 1 1    6   22   10 o   7.4059   0.7057   54.543   10.213   71.917   16.644   44.050   12.935   8.3078   1.0017   6.5039   0.9944 1.803907 1.411474 
1 1 1    6   22   11 o   13.963   0.5100  198.465   14.038  194.681   21.649  201.211   18.440   13.830   0.7827   14.097   0.6540 -0.2674885 1.019981 
1 1 1    6   22   12 o   6.2944   0.9963   46.941   12.279   38.525   17.889   54.438   16.885   5.6576   1.5398   6.9311   1.2646 -1.273449 1.992525 
1 1 1    6   22   13 o   7.3794   0.7114   58.720   10.432   53.177   15.042   63.857   14.479   7.0075   1.0733   7.7514   0.9340 -0.7438946 1.422763 
1 1 1    6   22   14 o   4.3149   1.0496   22.273   11.645   11.455   17.914   30.191   15.325   3.6870   1.5146   4.9427   1.4535 -1.255752 2.099190 
1 1 1    6   22   15 o   6.0284   1.3607   48.315   17.694   38.289   38.081   51.075   19.982   5.5420   2.2334   6.5148   1.5551 -0.9727311 2.721464 
1 1 1    6   22   16 f   5.4114   1.2253   40.520   16.124   24.079   24.952   52.308   21.127   4.5002   1.8098   6.3227   1.6524 -1.822471 2.450690 
1 1 1    6   22   17 o   5.2646   1.2593   35.515   16.568   19.277   21.968   56.936   25.232   4.1844   1.6928   6.3448   1.8648 -2.160388 2.518532 
1 1 1    6   22   18 o   5.8041   1.5109   20.056   13.190  120.183   51.039   12.890   13.654   8.0302   2.6944   3.5780   1.3680 4.452221 3.021804 
1 1 1    6   23    0 o   22.021   0.9394  526.117   31.834  541.400   35.674  466.360   70.540   23.120   0.7735   20.923   1.7121 -0.000000 0.000000 
1 1 1    6   23    1 f   16.523   0.4904  280.301   14.774  268.800   26.873  285.283   17.687   16.227   0.8281   16.820   0.5258 -0.5929222 0.9808749 
1 1 1    6   23    2 o   31.126   0.4714  964.372   27.508  1026.20   48.852  935.666   33.288   31.785   0.7685   30.467   0.5463 1.317133 0.9428618 
1 1 1    6   23    3 o   22.679   0.4664  534.769   17.867  489.500   36.152  549.399   20.552   21.967   0.8229   23.391   0.4393 -1.424248 0.9328005 
1 1 1    6   23    4 o   24.875   0.8973  643.425   22.247  630.146   84.766  644.408   23.055   24.415   1.7359   25.336   0.4550 -0.9204979 1.794579 
1 1 1    6   23    5 o   27.765   0.5022  777.061   27.844  745.866   38.094  812.843   40.799   27.172   0.7010   28.358   0.7194 -1.186131 1.004411 
1 1 1    6   23    6 o   30.099   0.5175  918.168   31.107  867.680   42.614  975.763   45.514   29.218   0.7292   30.981   0.7346 -1.762735 1.035064 
1 1 1    6   23    7 o   8.2289   1.0318   84.805   11.302   61.026   28.673   89.179   12.298   7.1029   1.9562   9.3550   0.6573 -2.252131 2.063653 
1 1 1    6   23    8 f   20.796   0.4678  420.306   18.547  383.602   22.603  495.965   32.452   19.492   0.5798   22.100   0.7342 -2.607988 0.9355259 
1 1 1    6   23    9 o   14.266   0.4925  200.138   13.379  184.681   16.309  231.957   23.398   13.489   0.6045   15.044   0.7777 -1.555470 0.9849892 
1 1 1    6   23   10 o   12.459   0.4737  158.492   11.736  148.756   15.614  171.136   17.793   12.034   0.6487   12.885   0.6905 -0.8509331 0.9474186 
1 1 1    6   23   11 o   6.1373   1.0112   46.745   11.274   36.032   22.472   50.348   13.032   5.3863   1.7874   6.8883   0.9460 -1.501991 2.022326 
1 1 1    6   23   12 o   5.0351   1.2658   35.683   15.748   39.417   17.244   16.930   38.648   5.5626   1.5109   4.5076   2.0314 1.054978 2.531635 
1 1 1    6   23   13 o   5.7290   1.8456   41.014   24.040   0.0000   0.0000   41.014   24.040  ?   ?    5.7290   1.8456      ?      ? 
1 1 1    6   23   14 o   5.5238   1.0212   37.567   11.398   37.259   15.731   37.907   16.539   5.5177   1.4178   5.5300   1.4701 -0.1226425E-01 2.042423 
1 1 1    6   23   15 o   5.2142   2.0909   37.502   33.201   0.0000   0.0000   37.502   33.201  ?   ?    5.2142   2.0909      ?      ? 
1 1 1    6   23   16 o   4.5448   1.3344   23.336   15.482   29.923   45.463   22.472   16.466   4.8418   2.1906   4.2478   1.5243 0.5940528 2.668726 
1 1 1    6   23   17 o   4.9960   1.8445   32.196   24.349   32.196   24.349   0.0000   0.0000   4.9960   1.8445  ?   ?       ?      ? 
1 1 1    6   24    1 o   18.754   0.5320  356.092   19.953   0.0000   0.0000  356.092   19.953  ?   ?    18.754   0.5320      ?      ? 
1 1 1    6   24    2 o   15.349   0.8090  253.925   16.846  241.054   44.825  256.042   18.179   14.809   1.5134   15.889   0.5721 -1.079713 1.617908 
1 1 1    6   24    3 o   32.906   1.0624  1122.61   28.862  1229.09  135.098  1117.52   29.544   32.506   2.0780   33.306   0.4435 -0.7995758 2.124840 
1 1 1    6   24    4 o   34.641   0.4235  1178.00   25.504  1282.70   51.694  1144.32   29.320   35.546   0.7271   33.736   0.4345 1.809483 0.8470913 
1 1 1    6   24    5 o   33.358   0.7457  1106.52   32.419  1201.92   94.306  1093.73   34.523   33.769   1.3963   32.947   0.5239 0.8226891 1.491376 
1 1 1    6   24    6 o   21.517   0.5010  470.547   21.456  430.318   28.692  521.588   32.319   20.490   0.7002   22.545   0.7168 -2.055304 1.001982 
1 1 1    6   24    7 o   20.435   1.0925  546.978   23.969  397.459   73.466  564.788   25.356   17.348   2.1174   23.522   0.5390 -6.173946 2.184911 
1 1 1    6   24    8 o   13.263   0.4950  184.108   12.725  165.610   20.039  196.607   16.473   12.643   0.7925   13.882   0.5933 -1.238952 0.9899696 
1 1 1    6   24    9 o   14.618   0.5178  223.570   14.142  224.652   17.238  221.341   24.736   14.784   0.5830   14.451   0.8559 0.3333931 1.035552 
1 1 1    6   24   10 o   3.6918   1.0394   11.636   12.633  -6.9000   21.260   21.752   15.706   3.1319   1.4470   4.2518   1.4924 -1.119950 2.078756 
1 1 1    6   24   11 o   4.4672   1.2465   17.384   14.845   27.856   28.816   13.600   17.321   5.0318   1.9701   3.9025   1.5276 1.129304 2.492979 
1 1 1    6   24   12 o   7.9063   0.8701   71.566   12.564   69.146   21.370   72.845   15.532   7.5829   1.4621   8.2298   0.9436 -0.6469212 1.740151 
1 1 1    6   24   13 f   6.1269   1.6531   48.717   20.725   0.0000   0.0000   48.717   20.725  ?   ?    6.1269   1.6531      ?      ? 
1 1 1    6   24   14 o   3.8777   1.1326   14.402   13.890   16.551   16.756   9.6816   24.834   3.8917   1.5082   3.8637   1.6902 0.2800703E-01 2.265294 
1 1 1    6   24   15 o   5.2262   2.3011   38.880   46.695   38.880   46.695   0.0000   0.0000   5.2262   2.3011  ?   ?       ?      ? 
1 1 1    6   24   16 o   5.3205   1.1164   38.093   13.433   20.970   24.523   45.433   16.056   4.4367   1.7907   6.2043   1.3337 -1.767575 2.232790 
1 1 1    6   25    0 o   22.513   1.7483  567.742   77.628   0.0000   0.0000  567.742   77.628   22.513   1.7483   22.513   1.7483 -0.000000 0.000000 
1 1 1    6   25    1 o   22.190   0.7667  511.700   34.025   0.0000   0.0000  511.700   34.025  ?   ?    22.190   0.7667      ?      ? 
1 1 1    6   25    2 f   17.305   0.8251  313.305   18.979  338.992   53.086  309.540   20.322   17.197   1.5435   17.413   0.5835 -0.2160206 1.650121 
1 1 1    6   25    3 o   18.736   0.5072  366.995   17.469  346.400   31.119  376.471   21.109   18.235   0.8533   19.238   0.5486 -1.002516 1.014433 
1 1 1    6   25    4 f   18.562   0.8181  353.989   16.385  392.045   58.143  350.706   17.077   18.511   1.5705   18.613   0.4587 -0.1022491 1.636139 
1 1 1    6   25    5 f   5.7786   0.8655   38.273   9.5087   36.700   15.155   39.294   12.211   5.5959   1.3660   5.9613   1.0632 -0.3654313 1.731043 
1 1 1    6   25    6 o   13.934   1.7742  249.322   49.444   0.0000   0.0000  249.322   49.444  ?   ?    13.934   1.7742      ?      ? 
1 1 1    6   25    7 o   7.4315   0.8173   65.015   10.387   57.371   19.075   68.237   12.384   6.8328   1.4412   8.0301   0.7711 -1.197299 1.634531 
1 1 1    6   25    8 o   6.9673   1.0419   48.947   11.580   70.672   27.226   44.149   12.795   7.4964   1.8316   6.4382   0.9937 1.058232 2.083731 
1 1 1    6   25    9 o   6.0575   1.2055   46.601   15.528   36.800   23.676   54.000   20.570   5.4173   1.8350   6.6978   1.5640 -1.280431 2.411091 
1 1 1    6   25   10 o   14.156   0.5790  217.860   15.013  199.450   26.528  226.535   18.209   13.523   0.9808   14.790   0.6156 -1.266026 1.157989 
1 1 1    6   25   11 f   8.2146   0.9355   84.769   12.572   64.800   23.651   92.633   14.842   7.0700   1.6947   9.3591   0.7929 -2.289149 1.871002 
1 1 1    6   25   12 o   10.529   0.7382  129.841   13.387  105.925   24.848  139.622   15.891   9.5116   1.3062   11.546   0.6882 -2.034028 1.476386 
1 1 1    6   25   13 f   8.8611   0.9575   92.750   16.157   69.871   21.801  120.627   24.065   7.4481   1.5151   10.274   1.1711 -2.826068 1.914985 
1 1 1    6   25   14 f   6.3374   0.8331   44.236   9.4577   48.815   17.459   42.334   11.252   6.3796   1.4062   6.2953   0.8937 0.8429337E-01 1.666140 
1 1 1    6   26    1 f   17.273   0.8517  324.430   19.574  351.984   54.030  320.267   21.001   16.929   1.5958   17.618   0.5960 -0.6889496 1.703474 
1 1 1    6   26    2 o   16.072   0.8708  292.365   17.599  281.017   50.197  293.956   18.792   15.203   1.6509   16.940   0.5546 -1.736801 1.741557 
1 1 1    6   26    3 o   24.190   0.5219  596.149   25.249   0.0000   0.0000  596.149   25.249  ?   ?    24.190   0.5219      ?      ? 
1 1 1    6   26    4 o   13.310   0.6334  181.692   16.862   0.0000   0.0000  181.692   16.862  ?   ?    13.310   0.6334      ?      ? 
1 1 1    6   26    5 o   12.280   0.5142  153.457   12.628   0.0000   0.0000  153.457   12.628  ?   ?    12.280   0.5142      ?      ? 
1 1 1    6   26    6 f   13.117   0.6407  186.485   16.407  155.100   24.426  212.286   22.147   11.989   1.0187   14.246   0.7773 -2.256949 1.281417 
1 1 1    6   26    7 o   9.9954   0.9585  109.289   16.838  136.030   33.915  100.541   19.398   10.422   1.6271   9.5693   1.0136 0.8523550 1.916991 
1 1 1    6   26    8 o   19.241   0.4736  379.954   17.450  406.817   29.630  365.688   21.592   19.649   0.7540   18.833   0.5733 0.8162193 0.9471471 
1 1 1    6   26    9 o   5.1007   1.0258   31.307   12.547   10.800   17.661   52.209   17.830   3.6336   1.4995   6.5679   1.4001 -2.934311 2.051564 
1 1 1    6   26   10 f   7.7992   1.2360   80.111   13.924   84.551   37.633   79.407   14.987   7.0276   2.3122   8.5708   0.8743 -1.543146 2.471984 
1 1 1    6   26   11 o   5.2902   1.3943   37.477   17.312   36.047   19.067   44.195   41.317   5.2326   1.6388   5.3478   2.2561 -0.1152344 2.788513 
1 1 1    6   26   12 o   5.5719   0.9569   40.777   12.371   11.291   19.959   59.174   15.765   3.8044   1.5840   7.3394   1.0740 -3.534910 1.913741 
1 1 1    6   27    0 o   26.324   1.9813  835.372  102.953   0.0000   0.0000  835.372  102.953   26.324   1.9813   26.324   1.9813 -0.000000 0.000000 
1 1 1    6   27    2 o   17.761   0.8568  351.786   18.847  368.028   55.543  349.673   20.035   17.089   1.6251   18.433   0.5435 -1.344299 1.713588 
1 1 1    6   27    3 o   7.9063   0.7806   67.919   12.148   54.200   15.910   87.100   18.812   6.9417   1.1460   8.8710   1.0603 -1.929255 1.561231 
1 1 1    6   27    4 o   6.8290   0.5833   49.466   7.9517   53.785   11.445   45.436   11.056   7.1273   0.8029   6.5307   0.8464 0.5966063 1.166678 
1 1 1    6   27    5 o   10.475   0.6718  114.282   14.075   0.0000   0.0000  114.282   14.075  ?   ?    10.475   0.6718      ?      ? 
1 1 1    6   27    6 o   3.5333   1.0567   9.6322   11.806   13.100   13.088  -5.5121   27.351   3.5475   1.3434   3.5192   1.6314 0.2831864E-01 2.113308 
1 1 1    6   27    7 f   9.9479   0.9634  108.875   19.167   0.0000   0.0000  108.875   19.167  ?   ?    9.9479   0.9634      ?      ? 
1 1 1    6   27    8 o   6.3593   1.2365   56.206   15.480   52.561   30.246   57.500   18.019   5.8264   2.0685   6.8922   1.3555 -1.065779 2.473069 
1 1 1    6   27    9 o   5.8346   1.4136   46.639   19.003   54.628   33.656   42.900   23.025   6.0139   2.1764   5.6553   1.8046 0.3585529 2.827250 
1 1 1    6   27   10 o   6.0265   1.2641   43.805   13.865   55.908   32.564   41.125   15.323   6.1563   2.1496   5.8966   1.3309 0.2597108 2.528247 
1 1 1    6   28    1 o   11.501   1.1295  150.400   25.981   0.0000   0.0000  150.400   25.981  ?   ?    11.501   1.1295      ?      ? 
1 1 1    6   28    3 o   13.159   0.5983  179.448   15.747   0.0000   0.0000  179.448   15.747  ?   ?    13.159   0.5983      ?      ? 
1 1 1    6   28    4 f   9.0253   1.0242   93.049   13.428  104.828   32.219   90.573   14.772   8.8058   1.8863   9.2448   0.7989 -0.4390020 2.048469 
1 1 1    6   28    5 o   12.456   0.8859  172.580   14.082  179.634   40.177  171.592   15.036   12.004   1.6734   12.908   0.5824 -0.9034910 1.771862 
1 1 1    6   28    6 o   8.8966   1.5195  112.803   26.735  114.671   37.312  110.832   38.325   9.0420   2.1030   8.7511   2.1939 0.2908459 3.039019 
1 1 1    6   28    7 o   9.4344   1.0678   97.581   20.147   0.0000   0.0000   97.581   20.147  ?   ?    9.4344   1.0678      ?      ? 
1 1 1    7    0    1 o  182.420   7.9853 34220.80  2900.65 34220.80  2900.65   0.0000   0.0000  182.420   7.9853  182.420   7.9853 -0.000000 0.000000 
1 1 1    7    0    2 f  167.737   5.1864 28859.79  1732.19 28468.70  2449.64 29250.90  2449.72  166.564   7.3865  168.910   7.2824 -0.000000 0.000000 
1 1 1    7    0    3 o   18.343   0.7225  336.508   25.880  322.896   33.386  357.000   40.964   17.892   0.9389   18.793   1.0984 -0.000000 0.000000 
1 1 1    7    0    4 f   45.991   1.3840  2120.61  124.909  2197.00  195.505  2067.92  162.369   46.663   2.1046   45.320   1.7978 -0.000000 0.000000 
1 1 1    7    0    5 f   63.754   1.6780  4095.18  213.289  4077.97  301.181  4112.49  302.094   63.619   2.3746   63.889   2.3716 -0.000000 0.000000 
1 1 1    7    0    6 o   77.979   2.4587  6173.77  381.158  5780.50  537.391  6571.90  540.703   75.430   3.5806   80.528   3.3706 -0.000000 0.000000 
1 1 1    7    0    7 o   36.455   1.4543  1337.36  105.649   0.0000   0.0000  1337.36  105.649   36.455   1.4543   36.455   1.4543 -0.000000 0.000000 
1 1 1    7    0    8 o   23.420   0.7681  552.357   35.780  577.886   51.017  527.646   50.192   23.958   1.0696   22.881   1.1026 -0.000000 0.000000 
1 1 1    7    0    9 o   20.027   0.7035  404.399   28.017  404.588   39.785  404.213   39.462   20.031   0.9987   20.023   0.9909 -0.000000 0.000000 
1 1 1    7    0   10 o   32.328   0.9418  1052.88   60.633  1010.90   85.074  1096.22   86.437   31.667   1.3488   32.989   1.3148 -0.000000 0.000000 
1 1 1    7    0   11 o   19.051   0.6734  366.555   25.505  376.533   36.146  356.661   35.993   19.313   0.9409   18.789   0.9636 -0.000000 0.000000 
1 1 1    7    0   12 o   10.120   0.7315  105.702   14.193  107.900   22.159  104.173   18.482   10.180   1.1232   10.060   0.9373 -0.000000 0.000000 
1 1 1    7    0   13 f   18.482   0.6415  345.564   23.581  342.281   33.211  348.901   33.487   18.393   0.9079   18.571   0.9065 -0.000000 0.000000 
1 1 1    7    0   14 o   7.1086   0.8338   54.676   10.829   50.789   14.536   59.522   16.231   6.8106   1.1711   7.4065   1.1872 -0.000000 0.000000 
1 1 1    7    0   15 o   11.043   0.6400  125.811   13.881  130.777   19.256  120.439   20.028   11.289   0.8645   10.798   0.9440 -0.000000 0.000000 
1 1 1    7    0   16 o   5.6270   1.2547   43.235   11.919   35.336   23.088   46.105   13.917   4.8178   2.2012   6.4363   1.2048 -0.000000 0.000000 
1 1 1    7    0   17 o   4.3583   1.3419   26.539   11.796   34.400   19.717   22.157   14.721   4.8652   2.0279   3.8514   1.7578 -0.000000 0.000000 
1 1 1    7    0   18 o   3.2641   1.3766   11.764   14.646   8.9000   17.521   18.406   26.683   2.8341   1.7057   3.6940   2.1611 -0.000000 0.000000 
1 1 1    7    0   19 o   2.5934   1.1664   1.4792   13.759  -9.8000   21.851   8.8891   17.710   2.3345   1.5805   2.8523   1.7158 -0.000000 0.000000 
1 1 1    7    0   20 o   3.9182   1.5873   21.030   18.794   22.100   22.425   18.505   34.452   3.8501   2.0831   3.9864   2.3956 -0.000000 0.000000 
1 1 1    7    0   21 o   2.9030   1.2900   1.9643   14.672   16.400   25.867  -4.8829   17.815   3.5846   2.1132   2.2215   1.4802 -0.000000 0.000000 
1 1 1    7    0   22 o   8.0745   3.0605   94.689   46.393   0.0000   0.0000   94.689   46.393   8.0745   3.0605   8.0745   3.0605 -0.000000 0.000000 
1 1 1    7    0   23 o   3.9434   1.7252   15.236   22.752   14.100   25.612   19.489   49.546   3.4559   2.0712   4.4309   2.7596 -0.000000 0.000000 
1 1 1    7    0   24 o   3.6128   1.3886   7.3230   17.539 -20.8000   23.724   41.220   26.046   2.1466   1.5000   5.0790   2.3371 -0.000000 0.000000 
1 1 1    7    0   25 o   4.6621   1.8491   25.650   32.006   72.936   44.101 -26.9697   46.521   6.2725   3.0265   3.0517   2.1252 -0.000000 0.000000 
1 1 1    7    0   26 o   3.3854   1.4638   12.526   18.828   31.300   30.149   0.5244   24.106   4.1135   2.3436   2.6573   1.7546 -0.000000 0.000000 
1 1 1    7    0   27 f   2.3794   1.1560 -16.3262   18.099   5.9000   26.122 -36.8483   25.100   2.8818   1.8759   1.8770   1.3514 -0.000000 0.000000 
1 1 1    7    0   28 o   4.2090   2.3688   35.821   30.303   0.0000   0.0000   35.821   30.303   4.2090   2.3688   4.2090   2.3688 -0.000000 0.000000 
1 1 1    7    1    1 o  100.806   2.2041 10206.72  443.729  9753.82  608.029 10722.77  649.032   98.426   3.0888  103.186   3.1450 -4.760208 4.408102 
1 1 1    7    1    2 o   30.638   0.6657  927.611   40.329  1014.91   62.904  866.688   52.549   31.846   0.9876   29.430   0.8928 2.415117 1.331339 
1 1 1    7    1    3 f   25.173   0.6363  634.710   31.856  629.497   47.551  638.954   42.907   25.078   0.9481   25.268   0.8490 -0.1899643 1.272661 
1 1 1    7    1    4 o   51.585   1.0188  2675.10  104.633  2745.87  142.510  2592.33  154.117   52.335   1.3615   50.835   1.5159 1.499664 2.037547 
1 1 1    7    1    5 o   53.574   1.0567  2877.96  112.777  2880.96  152.929  2874.38  166.979   53.611   1.4263   53.537   1.5595 0.7366943E-01 2.113337 
1 1 1    7    1    6 o   35.417   0.9011  1263.86   61.703  1232.34  100.485  1282.94   78.178   35.049   1.4335   35.785   1.0923 -0.7360420 1.802227 
1 1 1    7    1    7 o   26.657   0.8240  711.840   43.925  700.897   61.662  723.114   62.586   26.449   1.1657   26.865   1.1648 -0.4159431 1.647932 
1 1 1    7    1    8 o   28.076   0.6305  790.159   35.312  804.228   48.481  774.261   51.537   28.344   0.8552   27.808   0.9267 0.5356503 1.260996 
1 1 1    7    1    9 o   39.280   0.8956  1546.49   69.978  1538.76   94.093  1556.07  104.680   39.176   1.2009   39.384   1.3289 -0.2083549 1.791166 
1 1 1    7    1   10 o   25.632   0.6317  660.086   31.722  666.273   41.043  650.906   49.995   25.788   0.7958   25.476   0.9812 0.3118057 1.263359 
1 1 1    7    1   11 o   32.568   0.7865  1070.02   50.846  1051.74   76.390  1084.56   68.131   32.303   1.1824   32.832   1.0376 -0.5298004 1.573097 
1 1 1    7    1   12 o   14.276   0.5406  204.180   14.584  206.812   25.222  202.859   17.876   14.334   0.8798   14.219   0.6286 0.1148949 1.081281 
1 1 1    7    1   13 o   6.5380   0.5072   43.069   6.6202   40.493   9.4308   45.571   9.2953   6.3435   0.7433   6.7324   0.6903 -0.3888888 1.014456 
1 1 1    7    1   14 f   7.2705   0.5285   53.296   7.5662   41.568   10.358   66.715   11.079   6.4083   0.8081   8.1328   0.6811 -1.724442 1.056903 
1 1 1    7    1   15 o   8.8176   0.5004   78.208   8.7598   82.860   13.361   74.700   11.601   9.0411   0.7389   8.5940   0.6749 0.4470768 1.000762 
1 1 1    7    1   16 o   4.7026   0.8197   23.333   7.5625   21.475   9.8099   26.055   11.873   4.4822   1.1020   4.9229   1.2136 -0.4407167 1.639308 
1 1 1    7    1   17 o   4.5316   0.9320   20.158   9.2347   11.921   12.087   31.708   14.313   3.6411   1.3060   5.4221   1.3299 -1.781026 1.863982 
1 1 1    7    1   18 o   5.6950   0.7812   34.729   8.6278   28.567   12.688   40.030   11.768   5.1384   1.2472   6.2516   0.9412 -1.113277 1.562444 
1 1 1    7    1   19 o   5.1396   0.8418   28.666   8.5284   33.494   11.726   23.243   12.426   5.6219   1.0822   4.6573   1.2899 0.9646039 1.683689 
1 1 1    7    1   20 o   4.8378   1.0361   24.624   10.899   26.065   15.434   23.190   15.394   4.9560   1.4590   4.7195   1.4716 0.2365651 2.072284 
1 1 1    7    1   21 o   4.4039   1.0872   17.771   12.332   7.9415   17.762   26.920   17.136   3.7807   1.5247   5.0272   1.5502 -1.246529 2.174341 
1 1 1    7    1   22 o   4.0563   1.0788   13.065   12.597  -7.3000   23.237   21.540   14.990   3.5593   1.5918   4.5532   1.4564 -0.9938533 2.157540 
1 1 1    7    1   23 o   5.4872   0.9033   33.727   11.519   4.2520   17.477   56.364   15.316   3.5602   1.4822   7.4143   1.0329 -3.854177 1.806625 
1 1 1    7    1   24 o   4.6239   1.1613   21.905   14.032   29.652   18.286   10.807   21.885   5.1370   1.6042   4.1108   1.6796 1.026121 2.322657 
1 1 1    7    1   25 o   4.9912   1.4224   25.188   21.888   19.458   33.863   29.300   28.685   4.8574   2.0455   5.1250   1.9769 -0.2676039 2.844712 
1 1 1    7    1   26 o   4.0714   1.2897   8.2667   18.042   12.131   19.522 -14.3707   47.247   3.8493   1.5811   4.2936   2.0380 -0.4443214 2.579379 
1 1 1    7    1   27 o   3.6124   1.1379   3.1618   16.834   10.464   23.359  -4.7272   24.280   3.8500   1.6620   3.3747   1.5547 0.4753196 2.275844 
1 1 1    7    1   28 o   3.6464   1.1524   3.1851   15.998   17.000   28.368  -3.2568   19.372   4.2089   1.8243   3.0838   1.4087 1.125167 2.304862 
1 1 1    7    2    0 o   76.043   5.1483  5918.08  774.742  5918.08  774.742   0.0000   0.0000   76.043   5.1483   76.043   5.1483 -0.000000 0.000000 
1 1 1    7    2    1 o   71.665   1.8249  5158.39  261.378  5268.87  378.188  5057.37  361.654   72.394   2.6120   70.935   2.5492 1.458908 3.649774 
1 1 1    7    2    2 f   33.547   0.8310  1126.70   53.891  1127.04   88.390  1126.50   67.990   33.546   1.3174   33.548   1.0133 -0.2368927E-02 1.662064 
1 1 1    7    2    3 o   90.137   2.4552  8021.92  400.709  8769.80  761.635  7735.67  471.194   92.705   4.1079   87.570   2.6904 5.135063 4.910465 
1 1 1    7    2    4 o   58.148   1.1938  3404.75  137.114  3458.50  181.058  3332.48  209.952   58.707   1.5420   57.588   1.8229 1.119125 2.387625 
1 1 1    7    2    5 o   29.890   0.7788  900.324   45.389  868.478   72.116  921.214   58.408   29.445   1.2246   30.336   0.9627 -0.8905659 1.557684 
1 1 1    7    2    6 o   51.148   0.9785  2622.94  100.029  2671.77  144.551  2578.07  138.565   51.602   1.4006   50.693   1.3667 0.9088402 1.956944 
1 1 1    7    2    7 o   8.6130   0.5284   73.053   8.9420   68.319   11.463   80.412   14.292   8.2627   0.6937   8.9633   0.7972 -0.7005339 1.056765 
1 1 1    7    2    8 o   21.408   0.6151  461.474   25.116  449.638   42.195  467.969   31.256   21.190   0.9956   21.625   0.7227 -0.4344864 1.230256 
1 1 1    7    2    9 o   31.393   0.6827  988.230   42.824  1022.59   60.120  952.838   61.015   31.949   0.9409   30.837   0.9893 1.111916 1.365301 
1 1 1    7    2   10 o   4.8579   0.5432   24.794   4.9341   33.065   6.9575   16.426   6.9984   5.7467   0.6053   3.9690   0.9021 1.777698 1.086374 
1 1 1    7    2   11 o   19.861   0.5818  396.831   22.957  389.917   34.355  402.409   30.857   19.700   0.8720   20.023   0.7705 -0.3234482 1.163642 
1 1 1    7    2   12 o   13.983   0.4713  193.820   12.757  186.948   15.997  205.824   21.143   13.653   0.5858   14.314   0.7386 -0.6605644 0.9426889 
1 1 1    7    2   13 o   16.833   0.4330  284.606   14.577  279.987   20.530  289.303   20.702   16.694   0.6149   16.971   0.6099 -0.2761097 0.8660809 
1 1 1    7    2   14 o   5.4292   0.5850   29.831   6.3485   31.317   9.1464   28.449   8.8187   5.5599   0.8225   5.2985   0.8322 0.2614980 1.170085 
1 1 1    7    2   15 o   4.8803   0.7808   25.171   7.3818   28.467   11.382   22.778   9.6982   5.1494   1.1357   4.6111   1.0719 0.5382419 1.561669 
1 1 1    7    2   16 o   3.0449   0.7915   4.2232   6.8941  -3.4697   8.9582   15.398   10.797   2.2145   0.9895   3.8754   1.2356 -1.660936 1.582999 
1 1 1    7    2   17 o   4.3430   0.8903   20.069   8.2982   15.769   12.211   23.758   11.312   3.9750   1.3175   4.7110   1.1979 -0.7360146 1.780673 
1 1 1    7    2   18 o   3.6292   0.9502   11.403   8.7642   12.970   10.423   7.6205   16.193   3.6259   1.2176   3.6325   1.4590 -0.6597996E-02 1.900311 
1 1 1    7    2   19 o   4.2363   1.0607   16.559   10.682   18.200   18.967   15.797   12.927   4.4701   1.6314   4.0025   1.3560 0.4675169 2.121315 
1 1 1    7    2   20 o   4.7427   1.0817   18.063   13.317  -0.8389   18.047   40.661   19.732   3.3769   1.4593   6.1085   1.5971 -2.731671 2.163424 
1 1 1    7    2   21 o   6.5381   0.9778   45.499   12.693   61.072   18.509   31.673   17.441   7.6794   1.2051   5.3969   1.5400 2.282478 1.955506 
1 1 1    7    2   22 o   4.7586   1.0855   24.414   11.830   29.374   14.050   12.332   21.928   5.2137   1.3401   4.3035   1.7080 0.9101348 2.170978 
1 1 1    7    2   23 o   4.3839   1.1388   16.317   12.860   13.489   16.471   20.734   20.583   4.0412   1.5120   4.7265   1.7033 -0.6853266 2.277624 
1 1 1    7    2   24 o   4.4447   1.0946   19.496   11.939   25.873   18.218   14.696   15.806   4.8829   1.6089   4.0066   1.4847 0.8763189 2.189242 
1 1 1    7    2   25 o   5.0681   1.2565   31.570   15.416  -9.4492   42.968   37.630   16.515   4.4430   2.0544   5.6931   1.4473 -1.250126 2.512982 
1 1 1    7    2   26 o   4.3412   1.2391   18.557   15.957   24.115   17.754  -4.8093   36.402   4.5525   1.5873   4.1300   1.9030 0.4224925 2.478121 
1 1 1    7    2   27 o   3.0338   1.0468 -18.9131   16.193 -39.0959   38.468 -14.5668   17.851   3.4270   1.6770   2.6406   1.2532 0.7863686 2.093546 
1 1 1    7    2   28 o   4.2160   1.2791   12.496   17.238   3.5022   20.090   37.600   33.564   3.3819   1.4982   5.0501   2.0736 -1.668165 2.558228 
1 1 1    7    3    0 o   65.410   4.4688  4378.44  578.338  4378.44  578.338   0.0000   0.0000   65.410   4.4688   65.410   4.4688 -0.000000 0.000000 
1 1 1    7    3    1 o   43.637   1.0972  1912.93   95.174  1870.86  141.805  1947.41  128.385   43.194   1.6415   44.081   1.4562 -0.8878441 2.194350 
1 1 1    7    3    2 o   52.803   1.0260  2788.18  107.914  2872.03  160.936  2719.68  145.461   53.518   1.5036   52.089   1.3963 1.428974 2.051910 
1 1 1    7    3    3 o   49.949   0.9787  2500.38   97.163  2489.68  130.224  2513.83  145.931   49.836   1.3065   50.062   1.4575 -0.2262268 1.957370 
1 1 1    7    3    4 o   53.277   1.1363  2851.59  120.479  2893.18  163.157  2801.72  178.662   53.714   1.5188   52.841   1.6906 0.8732300 2.272579 
1 1 1    7    3    5 o   6.7861   0.4767   46.474   6.3281   44.075   9.9109   48.125   8.2223   6.6366   0.7467   6.9357   0.5928 -0.2991023 0.9533609 
1 1 1    7    3    6 o   25.313   0.6076  641.425   30.755  646.397   43.981  636.667   43.023   25.409   0.8655   25.218   0.8530 0.1915245 1.215183 
1 1 1    7    3    7 o   42.303   1.1029  1801.59   92.185  1833.87  121.895  1758.47  140.897   42.759   1.4254   41.846   1.6835 0.9130478 2.205868 
1 1 1    7    3    8 f   32.241   1.2763  986.799   58.671  963.769   63.281  1127.81  156.584   31.023   1.0199   33.460   2.3399 -2.436769 2.552509 
1 1 1    7    3    9 o   42.837   0.9611  1849.52   80.543  1874.54  104.021  1812.06  127.278   43.221   1.2034   42.454   1.4990 0.7669029 1.922269 
1 1 1    7    3   10 o   43.497   0.8506  1902.86   73.992  1902.44  104.882  1903.27  104.399   43.491   1.2058   43.502   1.1999 -0.1068497E-01 1.701105 
1 1 1    7    3   11 o   23.724   0.5429  565.161   25.756  553.213   35.998  577.693   36.867   23.467   0.7670   23.980   0.7687 -0.5133553 1.085899 
1 1 1    7    3   12 o   3.9599   0.8555   16.508   7.0521   18.528   8.1352   10.400   14.145   4.2037   0.9849   3.7162   1.3991 0.4875662 1.710972 
1 1 1    7    3   13 o   13.459   0.4967  183.721   13.232  194.601   17.830  170.381   19.743   13.913   0.6407   13.005   0.7591 0.9083443 0.9933376 
1 1 1    7    3   14 o   6.8650   0.5188   48.148   7.0353   40.805   10.166   54.897   9.7463   6.3504   0.8004   7.3796   0.6604 -1.029194 1.037654 
1 1 1    7    3   15 o   5.1217   0.8651   29.892   8.9763   18.086   14.806   36.752   11.287   4.2543   1.4511   5.9891   0.9423 -1.734778 1.730215 
1 1 1    7    3   16 o   2.7666   0.8507  -1.5549   8.7849   0.3750   12.788  -3.2798   12.089   2.9034   1.2411   2.6299   1.1637 0.2735667 1.701373 
1 1 1    7    3   17 o   4.7264   0.8722   21.581   8.4153   13.418   10.583   35.619   13.878   3.6856   1.2268   5.7673   1.2400 -2.081675 1.744353 
1 1 1    7    3   18 o   4.3715   0.8997   20.992   8.8287   10.072   14.308   27.705   11.219   3.6514   1.3994   5.0915   1.1311 -1.440136 1.799363 
1 1 1    7    3   19 o   4.7150   1.0225   22.949   10.893   31.455   15.648   14.950   15.174   5.3801   1.4298   4.0500   1.4620 1.330068 2.044959 
1 1 1    7    3   20 o   2.7899   0.8084  -3.0603   8.4045   11.047   11.646 -18.3930   12.141   3.5325   1.2800   2.0472   0.9878 1.485349 1.616845 
1 1 1    7    3   21 o   3.1994   1.0018  -4.3421   12.736 -18.3349   21.921   2.7880   15.648   3.0852   1.4403   3.3137   1.3927 -0.2284791 2.003541 
1 1 1    7    3   22 o   4.6347   1.0609   22.108   11.608   13.876   17.085   29.165   15.819   4.0838   1.5376   5.1856   1.4621 -1.101810 2.121825 
1 1 1    7    3   23 o   4.9613   1.2249   20.339   17.582 -14.6810   29.041   40.599   22.089   3.8126   1.7351   6.1100   1.7296 -2.297455 2.449893 
1 1 1    7    3   24 o   3.5695   1.0949  -0.2517   14.468  -1.9653   21.177   1.2484   19.814   3.5576   1.5584   3.5814   1.5383 -0.2373695E-01 2.189752 
1 1 1    7    3   25 o   4.8880   1.1968   24.794   14.742   40.205   22.445   13.101   19.551   5.7574   1.7740   4.0186   1.6070 1.738729 2.393619 
1 1 1    7    3   26 o   5.1586   1.4191   29.314   18.938   28.050   21.619   33.484   39.264   4.8959   1.7476   5.4213   2.2364 -0.5254607 2.838260 
1 1 1    7    3   27 o   5.3088   1.3514   38.451   18.042   44.396   28.510   34.481   23.301   5.5440   2.0036   5.0737   1.8140 0.4702334 2.702826 
1 1 1    7    3   28 o   6.0520   2.6983   82.976   66.225   82.976   66.225   0.0000   0.0000   6.0520   2.6983  ?   ?       ?      ? 
1 1 1    7    4    0 f   78.513   5.3515  6365.44  831.367   0.0000   0.0000  6365.44  831.367   78.513   5.3515   78.513   5.3515 -0.000000 0.000000 
1 1 1    7    4    1 o   15.531   0.6064  243.109   18.667  256.657   25.218  226.691   27.762   16.014   0.7874   15.047   0.9225 0.9662733 1.212831 
1 1 1    7    4    2 o   88.986   1.7787  7994.58  310.941  7974.17  487.285  8008.59  403.848   88.813   2.7433   89.158   2.2648 -0.3455276 3.557395 
1 1 1    7    4    3 f   8.1706   0.4106   66.771   6.7065   67.217   9.6503   66.355   9.3269   8.1969   0.5887   8.1443   0.5726 0.5260563E-01 0.8212140 
1 1 1    7    4    4 o   45.835   0.9102  2105.34   83.252  2111.86  114.084  2097.93  121.764   45.914   1.2424   45.756   1.3306 0.1577415 1.820423 
1 1 1    7    4    5 o   61.229   1.2592  3771.45  151.837  3779.55  198.278  3759.97  236.099   61.338   1.6163   61.120   1.9315 0.2185287 2.518498 
1 1 1    7    4    6 f   14.219   0.4646  202.225   13.168  203.276   19.450  201.335   17.892   14.253   0.6823   14.185   0.6306 0.6753540E-01 0.9291124 
1 1 1    7    4    7 o   47.101   1.1085  2224.72  104.326  2190.39  144.085  2262.55  151.253   46.722   1.5420   47.480   1.5928 -0.7579079 2.216917 
1 1 1    7    4    8 o   41.022   0.8624  1687.70   70.533  1696.52   96.170  1677.43  103.759   41.142   1.1688   40.902   1.2684 0.2402878 1.724764 
1 1 1    7    4    9 o   23.572   0.6978  551.660   31.363  539.425   38.675  575.162   53.600   23.203   0.8334   23.941   1.1194 -0.7379570 1.395566 
1 1 1    7    4   10 f   11.248   0.4608  126.744   10.364  128.966   14.739  124.570   14.578   11.345   0.6496   11.150   0.6537 0.1951885 0.9215584 
1 1 1    7    4   11 o   35.839   0.7353  1309.94   51.635  1226.67   80.107  1369.12   67.537   34.816   1.1504   36.862   0.9161 -2.046120 1.470632 
1 1 1    7    4   12 o   33.855   0.6236  1154.33   42.220  1147.13   59.422  1161.67   59.997   33.749   0.8804   33.961   0.8833 -0.2124786 1.247102 
1 1 1    7    4   13 o   4.0742   0.7612   17.314   6.2558   18.781   9.5092   16.194   8.3064   4.2224   1.1110   3.9260   1.0409 0.2963881 1.522480 
1 1 1    7    4   14 o   5.3261   0.6498   29.927   6.6103   35.975   9.0992   23.168   9.6193   5.9702   0.7620   4.6821   1.0528 1.288157 1.299664 
1 1 1    7    4   15 o   3.2210   0.8021   5.8393   6.9635   17.856   11.143  -1.8593   8.9195   4.1338   1.2452   2.3082   1.0113 1.825673 1.604132 
1 1 1    7    4   16 o   5.2417   0.7376   29.110   7.4591   29.049   10.452   29.173   10.649   5.2379   1.0344   5.2454   1.0517 -0.7460594E-02 1.475100 
1 1 1    7    4   17 o   6.9451   0.6194   49.831   8.4644   41.312   12.292   57.514   11.673   6.3588   0.9665   7.5314   0.7749 -1.172611 1.238840 
1 1 1    7    4   18 o   4.5456   0.9443   21.634   9.7817   31.304   13.401   10.606   14.311   5.3967   1.2638   3.6944   1.4034 1.702218 1.888576 
1 1 1    7    4   19 o   4.2507   1.0091   17.449   10.011   14.322   12.972   22.052   15.741   3.8848   1.3567   4.6166   1.4941 -0.7317255 2.018165 
1 1 1    7    4   20 f   5.0700   0.9686   26.865   10.021   37.573   16.041   20.013   12.833   5.8195   1.3961   4.3206   1.3430 1.498949 1.937250 
1 1 1    7    4   21 o   5.0487   1.0240   26.845   11.168   37.797   16.660   17.906   15.051   5.8581   1.4336   4.2393   1.4625 1.618836 2.047941 
1 1 1    7    4   22 o   5.1101   1.3920   1.8608   16.308  -9.1209   17.728   62.306   41.591   2.9743   1.3544   7.2459   2.4323 -4.271595 2.783926 
1 1 1    7    4   23 o   4.6101   1.0966   18.624   11.974   10.908   15.146   31.484   19.554   3.7853   1.4423   5.4348   1.6523 -1.649525 2.193271 
1 1 1    7    4   24 o   5.8929   1.0850   38.387   12.976   33.579   18.747   42.810   17.980   5.5347   1.6019   6.2511   1.4639 -0.7163577 2.170043 
1 1 1    7    4   25 f   4.6603   1.1863   22.114   16.146   39.041   20.855  -3.2091   25.508   5.6548   1.7036   3.6658   1.6513 1.988997 2.372532 
1 1 1    7    4   26 o   5.4122   1.2328   32.854   15.623   52.327   24.411   19.344   20.333   6.4601   1.8145   4.3643   1.6692 2.095772 2.465512 
1 1 1    7    4   27 o   6.6462   1.2904   60.618   26.188  120.100   33.781 -28.9780   41.459   9.5428   1.8366   3.7496   1.8132 5.793195 2.580886 
1 1 1    7    4   28 o   3.7114   1.0849   10.844   13.353   17.015   18.510   4.1495   19.281   4.0115   1.5765   3.4114   1.4909 0.6001039 2.169804 
1 1 1    7    5    0 o   17.313   1.1073  303.600   37.982  303.600   37.982   0.0000   0.0000   17.313   1.1073   17.313   1.1073 -0.000000 0.000000 
1 1 1    7    5    1 o   48.704   1.8167  2381.12  176.965  2381.12  176.965   0.0000   0.0000   48.704   1.8167  ?   ?       ?      ? 
1 1 1    7    5    2 f   59.858   2.1829  3701.74  179.366  3510.30  477.565  3733.18  193.535   58.703   4.0676   61.013   1.5860 -2.310055 4.365879 
1 1 1    7    5    3 o   47.836   0.9427  2294.89   89.883  2309.96  122.378  2277.23  132.445   48.012   1.2745   47.661   1.3894 0.3507118 1.885419 
1 1 1    7    5    4 o   49.564   1.1551  2493.57  109.641  2377.18  181.393  2560.57  137.628   48.609   1.8659   50.520   1.3621 -1.911552 2.310142 
1 1 1    7    5    5 o   16.092   0.5044  258.458   16.108  264.391   24.463  253.917   21.402   16.254   0.7525   15.930   0.6718 0.3239040 1.008752 
1 1 1    7    5    6 o   73.126   1.4202  5378.37  207.113  5394.86  304.878  5364.22  282.235   73.214   2.0821   73.038   1.9321 0.1757126 2.840446 
1 1 1    7    5    7 o   26.299   0.7691  692.437   40.076  695.153   61.020  690.378   53.145   26.341   1.1583   26.256   1.0120 0.8486176E-01 1.538111 
1 1 1    7    5    8 o   28.223   0.6128  797.091   34.568  773.826   47.885  822.409   49.953   27.793   0.8614   28.652   0.8717 -0.8585854 1.225556 
1 1 1    7    5    9 o   32.133   0.6665  1035.72   42.832  1019.82   60.209  1052.01   60.944   31.883   0.9442   32.383   0.9410 -0.4996433 1.333053 
1 1 1    7    5   10 o   10.284   0.5017  103.245   9.7418   97.867   11.811  114.691   17.230   9.8815   0.5976   10.687   0.8061 -0.8057232 1.003469 
1 1 1    7    5   11 o   4.8488   0.6333   25.352   5.7972   30.753   7.6724   18.167   8.8501   5.5343   0.6932   4.1633   1.0601 1.371006 1.266571 
1 1 1    7    5   12 o   19.320   0.5667  372.658   20.715  386.133   35.922  365.944   25.355   19.558   0.9183   19.083   0.6643 0.4755535 1.133440 
1 1 1    7    5   13 o   9.5263   0.4429   91.784   8.3990   99.326   11.692   83.745   12.073   9.9363   0.5884   9.1164   0.6621 0.8198709 0.8857810 
1 1 1    7    5   14 o   9.0840   0.6738   83.878   12.234   87.521   17.631   80.495   16.990   9.2744   0.9505   8.8936   0.9552 0.3807573 1.347548 
1 1 1    7    5   15 o   6.4417   0.5604   42.035   7.2179   40.882   10.105   43.237   10.313   6.3511   0.7955   6.5322   0.7894 -0.1810384 1.120743 
1 1 1    7    5   16 o   4.6320   0.7587   25.605   8.7802  -6.9472   15.061   42.362   10.806   2.8058   1.2659   6.4581   0.8366 -3.652338 1.517420 
1 1 1    7    5   17 o   4.5816   0.8681   15.418   8.6297   3.7153   10.292   43.127   15.837   2.8408   1.1553   6.3224   1.2960 -3.481570 1.736127 
1 1 1    7    5   18 o   3.3787   1.0249   0.2999   12.408   0.7549   17.235  -0.1897   17.877   3.3719   1.4411   3.3855   1.4577 -0.1358271E-01 2.049831 
1 1 1    7    5   19 o   4.3877   1.2595   10.827   16.413   11.060   19.927   10.335   28.940   4.1194   1.6304   4.6560   1.9203 -0.5365243 2.519014 
1 1 1    7    5   20 o   6.2785   0.9135   45.049   11.412   22.016   16.670   65.369   15.657   4.5960   1.5399   7.9610   0.9834 -3.365000 1.827067 
1 1 1    7    5   21 o   3.7862   1.0212   10.952   10.802   6.3046   14.441   16.855   16.275   3.3796   1.3706   4.1929   1.5141 -0.8132267 2.042305 
1 1 1    7    5   22 o   3.5583   1.0358   6.2039   11.801   6.6355   17.890   5.8715   15.701   3.6636   1.5102   3.4529   1.4181 0.2106431 2.071671 
1 1 1    7    5   23 o   4.2316   1.1436   14.585   13.545   0.8137   24.764   20.463   16.180   3.9659   1.7117   4.4973   1.5170 -0.5313768 2.287159 
1 1 1    7    5   24 o   4.2024   1.2063   9.8760   16.696   22.402   18.623 -41.4389   37.693   4.6809   1.6261   3.7238   1.7822 0.9570396 2.412512 
1 1 1    7    5   25 o   4.3717   1.3863   10.651   20.952   12.706   22.973   0.4921   51.090   4.0433   1.6927   4.7000   2.1958 -0.6567054 2.772535 
1 1 1    7    5   26 o   4.0578   1.2452  -1.7704   18.035 -16.3942   21.839   29.580   31.977   2.9936   1.4103   5.1221   2.0527 -2.128473 2.490489 
1 1 1    7    5   27 o   4.2743   1.3001   13.495   21.494 -13.7126   35.619   29.078   26.956   3.7559   1.7789   4.7927   1.8964 -1.036717 2.600163 
1 1 1    7    5   28 o   6.3082   1.4970   59.531   19.956   43.309   67.263   61.097   20.897   5.5746   2.5750   7.0418   1.5277 -1.467191 2.994098 
1 1 1    7    6    0 o   77.965   2.8833  6141.66  448.200  6141.66  448.200   0.0000   0.0000   77.965   2.8833   77.965   2.8833 -0.000000 0.000000 
1 1 1    7    6    1 o   74.855   2.2438  5714.67  327.206  5793.88  419.687  5591.88  522.507   75.658   2.7736   74.052   3.5280 1.605690 4.487696 
1 1 1    7    6    2 o   28.791   0.7759  826.511   42.838  845.270   71.973  816.220   53.308   29.035   1.2394   28.548   0.9337 0.4868126 1.551743 
1 1 1    7    6    3 o   8.6261   0.4528   74.469   7.8094   75.110   10.960   73.808   11.130   8.6639   0.6325   8.5883   0.6480 0.7558823E-01 0.9055128 
1 1 1    7    6    4 o   74.059   1.3943  5509.87  205.699  5459.83  278.217  5570.21  305.497   73.705   1.8874   74.413   2.0527 -0.7072296 2.788512 
1 1 1    7    6    5 o   40.986   0.9354  1681.26   76.033  1661.67  100.909  1706.99  115.645   40.717   1.2391   41.256   1.4016 -0.5383224 1.870793 
1 1 1    7    6    6 o   95.546   1.9353  9234.90  366.434  9111.02  555.034  9330.62  487.869   94.910   2.9240   96.182   2.5362 -1.271858 3.870661 
1 1 1    7    6    7 f   31.378   0.8727  987.532   54.269  989.804   82.542  985.802   72.025   31.403   1.3142   31.353   1.1486 0.4991150E-01 1.745424 
1 1 1    7    6    8 o   30.531   0.6603  933.973   40.152  940.951   59.672  928.200   54.277   30.631   0.9740   30.430   0.8918 0.2012749 1.320646 
1 1 1    7    6    9 o   13.789   0.4747  189.564   13.058  175.227   17.737  206.528   19.294   13.223   0.6707   14.355   0.6720 -1.132470 0.9494456 
1 1 1    7    6   10 o   22.936   0.5523  521.402   24.619  498.488   31.021  560.385   40.463   22.278   0.6962   23.594   0.8575 -1.316116 1.104531 
1 1 1    7    6   11 o   23.945   0.5111  575.827   24.471  587.274   35.004  564.886   34.224   24.177   0.7239   23.712   0.7217 0.4649754 1.022176 
1 1 1    7    6   12 o   16.993   0.4672  290.231   15.817  288.493   21.414  292.318   23.462   16.941   0.6320   17.045   0.6883 -0.1036930 0.9344230 
1 1 1    7    6   13 o   10.686   0.4278  115.121   9.1292  109.745   13.039  120.290   12.786   10.439   0.6246   10.934   0.5847 -0.4947739 0.8555265 
1 1 1    7    6   14 o   5.6942   0.7605   34.115   8.3757   34.494   11.049   33.602   12.843   5.7991   0.9526   5.5892   1.1856 0.2099023 1.520914 
1 1 1    7    6   15 o   4.8714   0.8778   25.641   8.3497   24.609   14.000   26.210   10.402   4.7866   1.3840   4.9563   1.0799 -0.1697187 1.755500 
1 1 1    7    6   16 f   2.8748   0.8809  -1.2981   9.4018   2.5588   12.131  -7.1000   14.878   2.9694   1.2355   2.7802   1.2559 0.1891532 1.761754 
1 1 1    7    6   17 o   2.9309   0.8832  -0.3420   8.6792  -3.3786   10.639   5.7000   15.007   2.4431   1.0859   3.4187   1.3932 -0.9755347 1.766370 
1 1 1    7    6   18 f   4.0725   1.0654  -4.3706   11.465   38.289   24.347 -16.5253   12.996   5.9319   1.8509   2.2130   1.0556 3.718917 2.130747 
1 1 1    7    6   19 o   4.1575   0.8746   8.9920   10.890   37.502   15.243 -20.7227   15.562   5.9187   1.3212   2.3964   1.1464 3.522268 1.749235 
1 1 1    7    6   20 o   3.9247   0.9894   13.184   9.8188   19.779   15.229   8.4917   12.845   4.4205   1.4717   3.4289   1.3229 0.9915955 1.978838 
1 1 1    7    6   21 o   5.6649   1.0210   37.211   11.672   43.275   13.955   23.092   21.295   6.4746   1.0777   4.8552   1.7343 1.619367 2.041916 
1 1 1    7    6   22 o   3.8286   1.0215   12.383   10.595   13.470   16.154   11.563   14.036   3.9588   1.4941   3.6984   1.3934 0.2603712 2.043036 
1 1 1    7    6   23 o   3.5209   1.0089   7.4282   10.937   10.112   13.712   2.7345   18.133   3.5616   1.3687   3.4802   1.4826 0.8135819E-01 2.017781 
1 1 1    7    6   24 o   3.4880   1.1842 -22.7719   15.021   13.288   39.404 -28.9029   16.248   4.7815   2.1092   2.1944   1.0772 2.587141 2.368316 
1 1 1    7    6   25 o   3.4295   1.0529   0.0397   13.414   19.355   21.996 -11.3984   16.926   4.2055   1.6965   2.6535   1.2474 1.552014 2.105704 
1 1 1    7    6   26 o   4.4309   1.1608   12.908   14.779  -5.3673   18.478   45.347   24.619   3.0290   1.3806   5.8328   1.8665 -2.803872 2.321619 
1 1 1    7    6   27 o   5.2433   1.1527   35.616   13.471   44.308   20.061   28.477   18.180   5.7830   1.6522   4.7035   1.6080 1.079525 2.305458 
1 1 1    7    6   28 o   3.7193   1.1051   6.0925   15.850 -39.8000   31.676   21.420   18.306   3.1229   1.5268   4.3158   1.5981 -1.192945 2.210257 
1 1 1    7    7    0 o   14.206   0.8115  203.869   22.883  203.869   22.883   0.0000   0.0000   14.206   0.8115   14.206   0.8115 -0.000000 0.000000 
1 1 1    7    7    1 o   58.448   1.5559  3462.96  167.838  3378.10  300.546  3501.42  202.326   57.845   2.5978   59.050   1.7132 -1.204758 3.111871 
1 1 1    7    7    2 f   26.891   0.7099  727.830   36.293  712.243   61.452  736.179   44.975   26.663   1.1524   27.119   0.8292 -0.4566517 1.419707 
1 1 1    7    7    3 f   27.458   0.6067  754.865   33.210  756.247   45.212  753.246   48.942   27.486   0.8224   27.429   0.8922 0.5702209E-01 1.213406 
1 1 1    7    7    4 o   25.164   0.6182  628.495   30.341  610.352   38.574  657.929   49.133   24.695   0.7810   25.633   0.9584 -0.9387989 1.236324 
1 1 1    7    7    5 f   62.946   1.2223  3973.28  153.030  3926.85  205.307  4031.32  229.552   62.546   1.6412   63.347   1.8119 -0.8003693 2.444698 
1 1 1    7    7    6 o   21.560   0.5386  463.259   23.047  448.939   30.543  482.195   35.121   21.176   0.7212   21.944   0.8003 -0.7674637 1.077269 
1 1 1    7    7    7 f   35.065   0.8893  1234.50   62.349  1264.01   89.385  1206.53   87.012   35.473   1.2599   34.658   1.2553 0.8153000 1.778536 
1 1 1    7    7    8 f   31.243   0.6902  973.927   42.693  1023.39   65.855  938.070   56.072   31.916   1.0317   30.571   0.9171 1.344332 1.380371 
1 1 1    7    7    9 o   12.663   0.3904  160.745   9.8856  158.186   13.941  163.334   14.021   12.562   0.5549   12.765   0.5492 -0.2030754 0.7807189 
1 1 1    7    7   10 o   24.374   0.4988  596.284   24.307  608.434   34.880  584.813   33.892   24.614   0.7085   24.133   0.7022 0.4816093 0.9975412 
1 1 1    7    7   11 o   27.960   0.6904  793.234   37.326  779.198   60.839  801.706   47.267   27.720   1.0974   28.199   0.8381 -0.4789886 1.380812 
1 1 1    7    7   12 o   14.386   0.4115  208.167   11.838  207.096   16.784  209.227   16.701   14.349   0.5848   14.423   0.5789 -0.7448196E-01 0.8229361 
1 1 1    7    7   13 o   18.183   0.4767  329.316   16.990  314.542   21.735  352.525   27.242   17.677   0.6148   18.689   0.7288 -1.012003 0.9534794 
1 1 1    7    7   14 o   6.4209   0.6405   44.258   7.6289   34.367   11.788   51.385   10.007   5.7090   1.0718   7.1329   0.7015 -1.423905 1.280939 
1 1 1    7    7   15 o   5.3479   0.6584   30.057   6.7434   38.223   9.6052   22.119   9.4694   6.1392   0.7823   4.5565   1.0592 1.582685 1.316772 
1 1 1    7    7   16 o   2.9394   0.8430   3.2860   7.7675   7.6654   11.763  -0.1002   10.343   3.2795   1.2657   2.5992   1.1138 0.6803310 1.685979 
1 1 1    7    7   17 o   4.9600   0.8313   27.252   9.9830   46.876   13.040  -0.5335   15.517   6.7764   0.9622   3.1436   1.3558 3.632812 1.662560 
1 1 1    7    7   18 o   6.3284   0.7468   41.266   9.1095   39.287   11.810   44.173   14.314   6.2007   0.9523   6.4560   1.1508 -0.2553387 1.493689 
1 1 1    7    7   19 o   5.6407   0.8397   36.106   10.284   7.7421   14.987   61.341   14.137   3.5382   1.4096   7.7432   0.9128 -4.204992 1.679368 
1 1 1    7    7   20 o   6.1900   1.1512   30.728   12.347   21.665   13.711   69.590   28.393   4.5210   1.3854   7.8589   1.8390 -3.337890 2.302491 
1 1 1    7    7   21 o   4.1971   1.1566   9.4890   15.377 -11.2000   23.774   24.370   20.163   3.4719   1.5761   4.9222   1.6930 -1.450337 2.313108 
1 1 1    7    7   22 f   5.3805   1.5978   31.014   18.445   31.014   18.445   0.0000   0.0000   5.3805   1.5978  ?   ?       ?      ? 
1 1 1    7    7   23 o   4.0096   1.1305   7.4196   14.624  -7.5610   20.363   23.374   21.015   3.2412   1.4663   4.7781   1.7212 -1.536913 2.261070 
1 1 1    7    7   24 o   4.5033   0.9599   19.974   13.353 -30.4643   23.619   43.671   16.189   2.8265   1.3673   6.1801   1.3478 -3.353552 1.919862 
1 1 1    7    7   25 o   6.0364   1.1985   46.775   17.381   17.100   24.412   77.285   24.753   4.2322   1.7561   7.8406   1.6316 -3.608469 2.397045 
1 1 1    7    7   26 o   5.2168   1.4441   20.366   23.273 -11.7000   28.494   84.631   40.338   3.4294   1.6141   7.0043   2.3951 -3.574929 2.888264 
1 1 1    7    7   27 f   4.8074   1.3141   26.691   17.095   15.196   20.632   51.864   30.530   3.9047   1.6168   5.7100   2.0719 -1.805293 2.628110 
1 1 1    7    8    1 o   14.930   0.5241  218.492   15.110  206.516   18.813  240.260   25.363   14.366   0.6547   15.493   0.8185 -1.126678 1.048175 
1 1 1    7    8    2 o   19.838   0.6356  394.566   25.031  399.144   33.530  388.804   37.622   19.969   0.8395   19.706   0.9546 0.2630444 1.271233 
1 1 1    7    8    3 o   28.554   0.7471  816.459   42.661  828.179   60.813  805.103   59.863   28.756   1.0574   28.353   1.0557 0.4033833 1.494179 
1 1 1    7    8    4 o   51.829   1.1248  2700.55  116.230  2729.94  158.709  2666.56  170.693   52.143   1.5219   51.515   1.6567 0.6280861 2.249632 
1 1 1    7    8    5 o   60.404   1.2681  3676.18  149.186  3673.61  190.469  3680.26  239.968   60.430   1.5760   60.378   1.9872 0.5128860E-01 2.536258 
1 1 1    7    8    6 f   35.049   0.7588  1231.10   52.954  1250.20   78.969  1215.49   71.380   35.291   1.1188   34.808   1.0253 0.4827881 1.517609 
1 1 1    7    8    7 o   35.855   0.9135  1303.94   64.071  1340.25   83.083  1250.67  100.642   36.505   1.1380   35.206   1.4294 1.299145 1.827029 
1 1 1    7    8    8 o   32.803   0.6775  1078.90   43.227  1064.28   54.895  1102.75   70.128   32.537   0.8436   33.069   1.0603 -0.5319786 1.354973 
1 1 1    7    8    9 o   40.357   0.7351  1632.46   58.653  1573.78   76.721  1715.00   90.989   39.514   0.9708   41.201   1.1042 -1.687035 1.470299 
1 1 1    7    8   10 o   22.686   0.4752  517.035   21.557  519.524   30.295  514.482   30.681   22.742   0.6660   22.630   0.6779 0.1124191 0.9503339 
1 1 1    7    8   11 o   6.9262   0.4829   48.477   6.6289   46.718   9.9667   49.872   8.8770   6.8098   0.7318   7.0426   0.6302 -0.2328410 0.9657674 
1 1 1    7    8   12 o   10.856   0.4034  118.451   8.7513  125.163   12.509  112.017   12.247   11.158   0.5605   10.554   0.5802 0.6041870 0.8067440 
1 1 1    7    8   13 o   6.1873   0.6181   36.843   7.3921   30.742   9.1287   48.463   12.598   5.4924   0.8310   6.8823   0.9153 -1.389973 1.236263 
1 1 1    7    8   14 o   6.8348   0.6002   48.083   8.1092   41.334   11.759   54.205   11.198   6.3610   0.9243   7.3085   0.7661 -0.9474783 1.200493 
1 1 1    7    8   15 o   5.0431   0.9990   29.648   11.072   10.800   20.035   37.934   13.285   4.1079   1.6319   5.9783   1.1529 -1.870355 1.998080 
1 1 1    7    8   16 o   5.8269   1.1316   37.859   12.010   32.974   26.706   39.098   13.446   5.6039   1.9473   6.0498   1.1534 -0.4459534 2.263214 
1 1 1    7    8   17 o   5.2945   1.2649   27.125   14.262   31.694   29.088   25.679   16.363   5.6635   2.0266   4.9255   1.5142 0.7379894 2.529786 
1 1 1    7    8   18 o   3.4443   0.9436   6.0382   9.7808  -2.4555   13.519   15.367   14.168   2.8453   1.2458   4.0434   1.4176 -1.198081 1.887211 
1 1 1    7    8   19 o   5.1363   1.3488   23.888   16.485   22.126   18.925   29.430   33.563   4.6845   1.6386   5.5881   2.1429 -0.9035473 2.697544 
1 1 1    7    8   20 o   5.0435   1.0912   27.979   12.049   29.578   16.989   26.361   17.091   5.1681   1.5332   4.9188   1.5532 0.2492075 2.182465 
1 1 1    7    8   21 o   4.0670   0.9968   16.609   9.9010   13.010   15.773   18.949   12.719   3.9054   1.4758   4.2287   1.3404 -0.3232684 1.993631 
1 1 1    7    8   22 o   4.0022   1.1953   4.7563   15.736  -1.9000   28.003   7.8282   19.024   4.1253   1.8000   3.8792   1.5732 0.2460938 2.390566 
1 1 1    7    8   23 f   4.9600   1.4466   13.960   23.197   21.172   29.221   1.6733   38.143   5.0959   1.9871   4.8241   2.1029 0.2718334 2.893230 
1 1 1    7    8   24 o   5.5018   2.1463   36.325   34.106   36.325   34.106   0.0000   0.0000   5.5018   2.1463  ?   ?       ?      ? 
1 1 1    7    8   25 o   4.3188   1.2742   5.1624   19.816 -18.7687   26.864   33.730   29.351   3.3183   1.5635   5.3194   2.0124 -2.001086 2.548380 
1 1 1    7    8   26 o   4.4334   1.1480   23.476   13.147   26.084   20.426   21.632   17.178   4.5909   1.6903   4.2760   1.5537 0.3148952 2.295900 
1 1 1    7    8   27 o   4.7013   1.5020   21.612   27.141   23.100   30.442   15.847   59.928   4.5392   1.9269   4.8634   2.3046 -0.3242493 3.004051 
1 1 1    7    9    0 o   16.869   1.0161  302.475   30.344  320.400   36.693  263.693   53.971   17.801   1.0388   15.937   1.7467 -0.000000 0.000000 
1 1 1    7    9    1 o   39.803   1.1257  1586.53   89.451  1691.19  131.373  1496.07  122.138   41.021   1.6013   38.585   1.5827 2.436745 2.251460 
1 1 1    7    9    2 o   39.369   0.9001  1546.40   70.258  1489.92   92.719  1622.56  107.670   38.538   1.2030   40.201   1.3391 -1.663456 1.800118 
1 1 1    7    9    3 o   14.852   0.4438  221.209   13.135  226.029   17.945  215.648   19.277   15.028   0.5971   14.677   0.6567 0.3504877 0.8875518 
1 1 1    7    9    4 o   66.275   1.4375  4429.78  188.892  4547.76  288.229  4340.96  250.082   67.001   2.1509   65.550   1.9076 1.450745 2.874958 
1 1 1    7    9    5 o   39.269   1.0011  1550.46   76.150  1566.57  124.495  1540.84   96.256   39.395   1.5801   39.142   1.2296 0.2528534 2.002125 
1 1 1    7    9    6 o   41.192   1.0411  1717.80   82.650  1725.00  103.996  1705.45  136.173   41.370   1.2569   41.014   1.6601 0.3550453 2.082221 
1 1 1    7    9    7 o   5.1629   0.7411   29.931   6.7107   33.125   7.9198   21.800   12.636   5.7440   0.6894   4.5817   1.3120 1.162305 1.482136 
1 1 1    7    9    8 o   6.2299   0.5726   37.824   6.9794   44.830   11.404   33.629   8.8252   6.6750   0.8542   5.7849   0.7628 0.8900795 1.145239 
1 1 1    7    9    9 o   30.551   0.7100  898.304   39.214  844.021   45.823  1046.83   75.798   28.964   0.7910   32.139   1.1792 -3.174446 1.419960 
1 1 1    7    9   10 o   11.332   0.4489  129.826   9.9962  125.016   15.510  133.244   13.074   11.145   0.6958   11.519   0.5675 -0.3732319 0.8978865 
1 1 1    7    9   11 o   31.794   0.5388  1021.33   34.178  1032.39   50.226  1011.80   46.643   31.942   0.7862   31.645   0.7370 0.2976379 1.077612 
1 1 1    7    9   12 o   7.9065   0.5138   64.824   7.8406   56.973   12.405   70.047   10.118   7.4827   0.8289   8.3303   0.6073 -0.8475738 1.027580 
1 1 1    7    9   13 o   14.873   0.4074  222.820   12.118  220.479   17.165  225.145   17.109   14.794   0.5801   14.951   0.5722 -0.1572065 0.8148252 
1 1 1    7    9   14 o   3.7769   0.8844   13.803   7.4502   15.450   12.951   12.988   9.1083   3.9796   1.3571   3.5743   1.1344 0.4052525 1.768817 
1 1 1    7    9   15 o   10.751   0.4985  116.392   10.557  120.123   16.534  113.824   13.717   10.886   0.7594   10.616   0.6460 0.2694807 0.9970380 
1 1 1    7    9   16 o   5.4704   0.9631   34.050   10.435   22.400   18.914   39.148   12.511   4.7549   1.6395   6.1859   1.0113 -1.430996 1.926279 
1 1 1    7    9   17 o   8.0291   0.9415   68.630   14.472   65.422   22.396   70.930   18.963   7.7667   1.4961   8.2914   1.1436 -0.5246258 1.883066 
1 1 1    7    9   18 o   5.3876   1.2129   25.459   11.334   23.020   12.250   39.962   29.875   4.6414   1.2788   6.1338   2.0614 -1.492382 2.425840 
1 1 1    7    9   19 o   8.5118   0.6354   73.837   10.814   76.257   15.432   71.502   15.159   8.6499   0.8920   8.3736   0.9052 0.2763472 1.270853 
1 1 1    7    9   20 o   3.0664   1.0049 -13.1665   12.606  -7.0522   24.744 -15.3095   14.649   3.6861   1.6460   2.4466   1.1533 1.239504 2.009817 
1 1 1    7    9   21 o   5.9575   1.0741   37.321   13.576   19.490   18.022   60.719   20.644   4.4692   1.5956   7.4458   1.4384 -2.976603 2.148221 
1 1 1    7    9   22 o   5.7837   1.2567   22.371   16.246   3.5501   18.860   76.505   31.985   3.5728   1.5167   7.9947   2.0042 -4.421891 2.513416 
1 1 1    7    9   23 o   7.1926   1.6553   68.856   30.542   27.265   41.691  117.033   44.870   5.3049   2.2536   9.0803   2.4250 -3.775394 3.310504 
1 1 1    7    9   24 o   3.3807   1.0565  -3.0741   12.987 -11.9871   15.446   18.431   23.993   2.5126   1.1844   4.2488   1.7499 -1.736238 2.113038 
1 1 1    7    9   25 o   5.6753   1.4778   40.617   21.485   31.438   26.969   56.563   35.547   5.0802   1.9273   6.2703   2.2407 -1.190119 2.955552 
1 1 1    7    9   26 o   5.9326   1.4559   52.895   21.184   49.331   30.672   56.146   29.293   5.7260   2.0769   6.1392   2.0409 -0.4131808 2.911832 
1 1 1    7    9   27 o   3.7331   1.1218   1.9385   16.219   24.446   22.688 -21.5876   23.196   4.5567   1.7581   2.9096   1.3939 1.647154 2.243616 
1 1 1    7   10    0 f   41.578   1.7795  1739.89  136.693  1697.50  164.882  1833.06  244.444   40.920   2.0260   42.236   2.9260 -0.000000 0.000000 
1 1 1    7   10    1 o   14.918   0.6607  223.894   19.339  219.400   30.289  226.987   25.128   14.787   1.0242   15.049   0.8349 -0.2621546 1.321371 
1 1 1    7   10    2 o   30.846   1.2969  978.102   63.282  988.161   70.728  937.739  141.687   31.364   1.1275   30.329   2.3359 1.035276 2.593757 
1 1 1    7   10    3 f   24.420   1.0996  586.098   45.312  633.001   95.742  572.560   51.438   24.969   1.9172   23.871   1.0774 1.098499 2.199212 
1 1 1    7   10    4 o   26.323   0.6769  696.552   35.288  692.390   53.718  699.711   46.804   26.246   1.0234   26.401   0.8864 -0.1553059 1.353873 
1 1 1    7   10    5 o   12.470   0.5570  155.833   13.891   0.0000   0.0000  155.833   13.891  ?   ?    12.470   0.5570      ?      ? 
1 1 1    7   10    6 o   15.755   0.4345  249.429   13.653  243.984   19.940  254.234   18.733   15.591   0.6395   15.920   0.5884 -0.3286467 0.8689651 
1 1 1    7   10    7 o   22.326   0.5769  502.926   25.507  514.049   33.997  488.601   38.581   22.619   0.7515   22.033   0.8755 0.5856972 1.153842 
1 1 1    7   10    8 o   28.557   0.7611  811.197   37.663  853.800   76.064  797.360   43.349   28.962   1.3131   28.151   0.7699 0.8111610 1.522222 
1 1 1    7   10    9 o   3.6342   0.8171   13.521   7.0656   18.294   8.7252   4.4293   12.043   4.1666   1.0480   3.1018   1.2538 1.064793 1.634154 
1 1 1    7   10   10 o   10.285   0.5179  103.122   10.463   84.694   13.422  131.667   16.705   9.1552   0.7330   11.415   0.7317 -2.260136 1.035715 
1 1 1    7   10   11 o   6.1675   0.6477   40.214   7.1266   36.755   12.586   41.846   8.6461   5.8968   1.1079   6.4382   0.6715 -0.5413861 1.295493 
1 1 1    7   10   12 o   11.080   0.4877  121.606   10.332  116.275   12.728  131.905   17.692   10.745   0.5923   11.416   0.7749 -0.6707554 0.9753045 
1 1 1    7   10   13 o   3.3773   0.7965   10.699   6.3614   14.672   9.6005   7.5899   8.4935   3.7650   1.1602   2.9896   1.0916 0.7753415 1.593016 
1 1 1    7   10   14 o   4.8555   0.8679   22.883   8.0288   18.060   9.6661   33.614   14.418   4.1257   1.1356   5.5853   1.3129 -1.459555 1.735885 
1 1 1    7   10   15 o   5.0908   0.7966   27.176   7.8789   33.996   12.022   22.042   10.431   5.6509   1.1033   4.5307   1.1494 1.120207 1.593230 
1 1 1    7   10   16 f   4.1365   0.9712   16.975   10.037   24.394   12.829   5.2691   16.115   4.7696   1.3064   3.5035   1.4375 1.266088 1.942463 
1 1 1    7   10   17 o   4.8581   1.1538   20.485   13.783   37.100   21.390   8.6897   18.023   5.8560   1.7158   3.8603   1.5432 1.995783 2.307694 
1 1 1    7   10   18 o   10.320   0.5290  109.070   10.782   88.992   15.157  129.638   15.340   9.3369   0.8117   11.304   0.6785 -1.967091 1.057923 
1 1 1    7   10   19 o   3.2613   0.9827   1.7470   11.279   0.5694   16.290   2.8313   15.632   3.2337   1.3920   3.2890   1.3877 -0.5530119E-01 1.965500 
1 1 1    7   10   20 o   3.7281   1.0397   7.7968   12.068  -3.1982   17.673   17.404   16.520   3.1978   1.4115   4.2584   1.5269 -1.060518 2.079340 
1 1 1    7   10   21 o   4.2823   1.8362   1.6658   28.145   1.6658   28.145   0.0000   0.0000   4.2823   1.8362  ?   ?       ?      ? 
1 1 1    7   10   22 o   4.6247   1.1301   22.125   12.813   9.7462   23.535   27.340   15.276   4.2395   1.7381   5.0099   1.4449 -0.7703171 2.260235 
1 1 1    7   10   23 o   5.7924   1.6029   29.088   19.146   23.368   20.417   70.771   55.112   4.6476   1.6931   6.9373   2.7222 -2.289739 3.205778 
1 1 1    7   10   24 o   5.0356   1.3404   29.250   16.439   37.128   33.991   26.845   18.781   5.3518   2.1258   4.7194   1.6334 0.6323862 2.680810 
1 1 1    7   10   25 o   5.0671   0.9282   26.181   13.283   64.461   18.694 -12.8562   18.879   7.3626   1.3179   2.7716   1.3073 4.591002 1.856367 
1 1 1    7   10   26 o   6.7007   1.7630   95.569   39.280  138.589   49.604   23.229   64.324   8.5097   2.6397   4.8918   2.3375 3.617958 3.525930 
1 1 1    7   11    1 o   53.008   1.5063  2869.09  148.765  2939.40  264.427  2836.53  179.943   53.223   2.4841   52.793   1.7042 0.4299583 3.012527 
1 1 1    7   11    2 o   19.701   0.6916  383.233   26.483  421.900   43.713  360.811   33.287   20.459   1.0683   18.944   0.8786 1.514799 1.383170 
1 1 1    7   11    3 o   37.146   0.7529  1385.19   55.275  1444.10   85.712  1343.25   72.324   37.794   1.1339   36.498   0.9908 1.296658 1.505819 
1 1 1    7   11    4 f   16.868   0.4596  285.566   15.504  288.167   22.129  283.057   21.729   16.943   0.6531   16.793   0.6470 0.1503029 0.9192717 
1 1 1    7   11    5 o   35.777   0.7965  1255.85   53.704  1406.29   95.422  1186.11   64.971   37.244   1.2810   34.311   0.9468 2.933369 1.592949 
1 1 1    7   11    6 o   3.8576   0.6349   14.649   4.8071   10.167   6.1476   21.702   7.7115   3.1480   0.9191   4.5673   0.8761 -1.419343 1.269776 
1 1 1    7   11    7 o   8.2973   0.4878   68.812   7.6750   67.912   9.4269   70.582   13.218   8.2246   0.5731   8.3700   0.7896 -0.1453772 0.9756660 
1 1 1    7   11    8 o   26.770   0.6059  714.567   31.075  691.954   38.474  757.001   52.704   26.205   0.7341   27.334   0.9641 -1.129196 1.211726 
1 1 1    7   11    9 o   13.767   0.4494  190.161   12.310  198.434   18.533  183.631   16.466   14.029   0.6605   13.504   0.6097 0.5253296 0.8988991 
1 1 1    7   11   10 o   6.5568   0.4725   43.654   6.0497   32.182   8.3562   56.290   8.7700   5.6390   0.7409   7.4745   0.5867 -1.835485 0.9450617 
1 1 1    7   11   11 o   8.2230   0.5052   68.663   8.2544   60.062   11.730   77.099   11.617   7.7046   0.7613   8.7414   0.6645 -1.036789 1.010481 
1 1 1    7   11   12 o   7.4408   0.8153   59.019   11.535   64.603   15.271   51.600   17.603   7.9475   0.9608   6.9340   1.3175 1.013563 1.630594 
1 1 1    7   11   13 o   6.2337   0.8390   43.659   9.8459   54.722   12.927   28.375   15.195   7.3348   0.8812   5.1327   1.4280 2.202116 1.678032 
1 1 1    7   11   14 o   6.8021   0.7249   51.450   8.6317   40.197   14.959   57.067   10.569   6.1019   1.2672   7.5022   0.7044 -1.400289 1.449819 
1 1 1    7   11   15 o   7.8881   0.5211   63.098   8.1863   56.201   11.539   70.087   11.615   7.4483   0.7746   8.3279   0.6974 -0.8795481 1.042294 
1 1 1    7   11   16 f   7.0479   1.0939   49.523   11.526   47.796   12.507   59.255   29.686   6.8478   0.9132   7.2480   1.9881 -0.4001904 2.187790 
1 1 1    7   11   17 o   4.2953   1.0051   16.240   10.091   8.8543   12.622   29.326   16.800   3.4171   1.3132   5.1736   1.5220 -1.756486 2.010177 
1 1 1    7   11   18 o   5.7616   1.0092   35.704   12.003   21.879   16.504   51.230   17.489   4.6173   1.5318   6.9059   1.3143 -2.288517 2.018341 
1 1 1    7   11   19 o   4.3624   1.0108   19.505   10.277   22.777   13.681   15.268   15.570   4.6279   1.3765   4.0969   1.4807 0.5310345 2.021699 
1 1 1    7   11   20 o   7.1087   1.0913   53.992   14.822   45.042   18.869   68.413   23.951   6.3684   1.5052   7.8490   1.5804 -1.480567 2.182515 
1 1 1    7   11   21 o   3.8452   1.1907  -0.2558   17.296  -2.9578   26.937   1.6396   22.560   3.9140   1.7343   3.7765   1.6318 0.1374447 2.381314 
1 1 1    7   11   22 f   4.9350   1.3061   25.190   17.175   30.000   26.721   21.804   22.421   5.2148   1.9308   4.6552   1.7594 0.5596523 2.612211 
1 1 1    7   11   23 o   4.7851   1.2090   24.773   14.574   14.514   18.317   42.475   24.061   3.9164   1.5590   5.6538   1.8483 -1.737329 2.417964 
1 1 1    7   11   24 o   6.3829   1.4104   56.005   20.529   63.501   24.828   39.800   36.503   7.1487   1.7505   5.6172   2.2118 1.531500 2.820730 
1 1 1    7   11   25 o   5.4856   1.5238   25.557   17.909   91.343   48.457   15.149   19.274   7.0263   2.6004   3.9449   1.5892 3.081373 3.047571 
1 1 1    7   11   26 o   4.6980   1.3078   19.723   21.856 -24.6000   33.728   51.807   28.696   3.4536   1.6614   5.9424   2.0202 -2.488807 2.615641 
1 1 1    7   12    0 o   13.440   0.9583  200.547   21.958  222.100   26.739  155.913   38.480   14.794   0.9116   12.085   1.6859 -0.000000 0.000000 
1 1 1    7   12    1 o   13.687   0.5108  189.634   13.806  177.514   20.862  199.077   18.415   13.289   0.7849   14.084   0.6537 -0.7951574 1.021516 
1 1 1    7   12    2 o   22.313   0.5359  502.070   23.763  483.139   35.292  517.770   32.140   21.920   0.8050   22.706   0.7077 -0.7860928 1.071867 
1 1 1    7   12    3 o   14.696   0.4624  216.834   13.501  216.365   20.275  217.208   18.096   14.679   0.6906   14.714   0.6149 -0.3489876E-01 0.9247286 
1 1 1    7   12    4 o   30.784   0.5957  952.180   36.594  981.950   53.894  926.714   49.846   31.225   0.8630   30.344   0.8213 0.8808117 1.191369 
1 1 1    7   12    5 o   15.728   0.5013  249.051   15.757  240.956   22.487  256.859   22.085   15.474   0.7266   15.981   0.6909 -0.5072803 1.002684 
1 1 1    7   12    6 o   25.766   0.6566  668.907   32.571  662.026   40.776  681.035   54.136   25.622   0.7957   25.909   1.0447 -0.2870064 1.313253 
1 1 1    7   12    7 o   12.380   0.5631  156.342   12.643  158.199   15.055  151.900   23.290   12.536   0.6005   12.223   0.9527 0.3130369 1.126117 
1 1 1    7   12    8 o   23.895   0.4753  575.176   22.649  574.513   33.311  575.745   30.886   23.875   0.6976   23.914   0.6458 -0.3898239E-01 0.9506269 
1 1 1    7   12    9 o   6.6431   0.5779   46.257   7.3396   39.701   11.774   50.424   9.3865   6.2268   0.9454   7.0594   0.6648 -0.8325224 1.155780 
1 1 1    7   12   10 o   5.2127   0.6150   26.847   6.1561   22.544   7.7936   33.984   10.039   4.6398   0.8719   5.7856   0.8676 -1.145765 1.229967 
1 1 1    7   12   11 o   9.1552   0.4558   84.840   8.2924   86.263   11.173   83.097   12.372   9.2464   0.6042   9.0640   0.6825 0.1823759 0.9115226 
1 1 1    7   12   12 o   9.5028   0.4357   91.155   8.2702   85.904   11.718   96.366   11.674   9.2274   0.6350   9.7782   0.5969 -0.5507793 0.8714898 
1 1 1    7   12   13 o   4.1865   0.8256   18.357   7.1165   21.558   11.007   16.058   9.3284   4.4776   1.2033   3.8954   1.1307 0.5821815 1.651235 
1 1 1    7   12   14 o   9.6287   0.5042   96.036   9.4380   81.482   14.463  106.831   12.455   8.9628   0.8069   10.295   0.6049 -1.331761 1.008449 
1 1 1    7   12   15 o   4.4458   1.1780   12.248   14.795  -0.6000   19.288   30.612   23.059   3.4827   1.5069   5.4090   1.8111 -1.926280 2.355992 
1 1 1    7   12   16 f   5.7446   0.8555   36.768   9.4033   26.273   15.211   43.258   11.963   4.9665   1.4446   6.5227   0.9170 -1.556194 1.711064 
1 1 1    7   12   17 o   9.8271   0.5240   97.960   10.268  107.469   14.598   88.648   14.445   10.305   0.7083   9.3490   0.7725 0.9562836 1.048053 
1 1 1    7   12   18 o   5.0999   1.0169   29.083   12.296   7.4736   18.999   44.656   16.129   3.8009   1.5604   6.3990   1.3045 -2.598159 2.033826 
1 1 1    7   12   19 f   4.0546   1.1349   7.1733   14.519   24.594   21.699  -6.9476   19.536   4.9035   1.7508   3.2057   1.4445 1.697833 2.269766 
1 1 1    7   12   20 o   4.5560   1.1044   20.271   12.241   23.946   16.832   16.146   17.833   4.8121   1.5437   4.2998   1.5799 0.5123868 2.208900 
1 1 1    7   12   21 o   4.7796   1.4199   5.8372   23.086  -7.4738   30.084   24.903   36.004   4.0409   1.8089   5.5182   2.1891 -1.477270 2.839764 
1 1 1    7   12   22 o   5.9875   1.3802   41.364   17.241   53.522   34.134   37.200   19.977   6.3921   2.2026   5.5829   1.6640 0.8092399 2.760494 
1 1 1    7   12   23 o   5.0462   1.6940   32.328   20.175   0.0000   0.0000   32.328   20.175  ?   ?    5.0462   1.6940      ?      ? 
1 1 1    7   12   24 o   4.1819   1.9070   6.2720   35.307   6.2720   35.307   0.0000   0.0000   4.1819   1.9070  ?   ?       ?      ? 
1 1 1    7   12   25 o   3.6670   1.1607   3.4768   17.795   12.612   24.824  -6.1787   25.521   3.9566   1.7107   3.3775   1.5692 0.5791550 2.321391 
1 1 1    7   12   26 o   4.8794   1.2625   25.003   16.094   48.518   26.985   12.022   20.050   5.9118   1.9586   3.8470   1.5935 2.064750 2.524903 
1 1 1    7   13    0 o   2.9472   1.4175   12.900   9.6660   12.900   9.6660   0.0000   0.0000   2.9472   1.4175   2.9472   1.4175 -0.000000 0.000000 
1 1 1    7   13    1 o   25.057   0.6264  628.315   29.970  652.558   50.977  615.511   37.049   25.389   1.0039   24.724   0.7492 0.6641808 1.252700 
1 1 1    7   13    2 o   20.550   0.7076  425.074   28.572  414.313   36.894  441.200   45.161   20.249   0.9110   20.851   1.0830 -0.6020145 1.415192 
1 1 1    7   13    3 o   32.456   0.7447  1062.77   46.830  1092.90   76.807  1044.94   59.082   32.764   1.1721   32.148   0.9189 0.6167755 1.489382 
1 1 1    7   13    4 o   21.663   0.5147  472.951   22.297  467.921   31.662  477.901   31.406   21.547   0.7347   21.779   0.7210 -0.2316895 1.029395 
1 1 1    7   13    5 o   29.027   0.5777  848.954   32.942  875.275   52.028  831.341   42.560   29.369   0.8858   28.685   0.7419 0.6840630 1.155408 
1 1 1    7   13    6 f   13.097   0.4190  172.426   10.836  171.788   14.229  173.306   16.719   13.074   0.5442   13.120   0.6372 -0.4548550E-01 0.8379233 
1 1 1    7   13    7 o   14.451   0.5627  211.330   16.251  200.187   22.762  222.916   23.210   14.060   0.8095   14.843   0.7819 -0.7829628 1.125433 
1 1 1    7   13    8 o   13.628   0.4892  187.323   12.376  189.683   22.123  186.248   14.931   13.660   0.8098   13.595   0.5491 0.6417751E-01 0.9784210 
1 1 1    7   13    9 o   3.9887   0.7291   15.548   5.6385   12.366   6.8818   22.047   9.8351   3.4319   0.9632   4.5454   1.0949 -1.113506 1.458286 
1 1 1    7   13   10 o   30.023   0.5341  908.782   31.169  893.669   39.524  933.644   50.692   29.740   0.6645   30.306   0.8363 -0.5667057 1.068168 
1 1 1    7   13   11 f   6.4620   0.6456   43.830   7.8867   32.116   11.144   55.585   11.163   5.5148   1.0487   7.4092   0.7533 -1.894470 1.291213 
1 1 1    7   13   12 o   9.4332   0.5130   92.297   9.4507   77.011   14.172  104.538   12.682   8.6963   0.8148   10.170   0.6235 -1.473709 1.026030 
1 1 1    7   13   13 o   10.557   0.4687  112.852   9.7496  110.599   15.063  114.476   12.790   10.457   0.7202   10.657   0.6001 -0.2002096 0.9374797 
1 1 1    7   13   14 o   10.222   0.5396  110.102   10.490   90.201   16.757  122.926   13.452   9.4069   0.8907   11.037   0.6094 -1.630460 1.079167 
1 1 1    7   13   15 o   12.420   0.4830  155.770   11.575  154.878   19.024  156.293   14.585   12.377   0.7685   12.462   0.5852 -0.8481026E-01 0.9659144 
1 1 1    7   13   16 o   11.894   0.4561  143.164   10.843  150.068   15.410  136.395   15.260   12.181   0.6325   11.608   0.6573 0.5733833 0.9122124 
1 1 1    7   13   17 o   7.1434   0.7890   55.068   10.430   49.485   17.092   58.381   13.166   6.7420   1.3148   7.5448   0.8725 -0.8028755 1.577966 
1 1 1    7   13   18 o   3.7318   1.0332   8.9800   10.603   13.891   18.713   6.6582   12.867   4.1709   1.5999   3.2927   1.3079 0.8781769 2.066467 
1 1 1    7   13   19 o   3.8687   1.1559   3.2967   13.838   1.6744   16.188   7.7000   26.670   3.3253   1.4080   4.4121   1.8335 -1.086839 2.311765 
1 1 1    7   13   20 o   3.6251   1.0841   3.4260   13.981   11.646   18.336  -7.9907   21.609   3.9352   1.5619   3.3149   1.5040 0.6203434 2.168291 
1 1 1    7   13   21 o   4.4352   1.1671   21.339   14.219   12.355   22.367   27.432   18.421   4.0560   1.6818   4.8143   1.6187 -0.7582536 2.334198 
1 1 1    7   13   22 o   4.6601   1.2620   25.828   17.743   37.686   22.482   6.2462   28.891   5.3265   1.7883   3.9937   1.7813 1.332794 2.524058 
1 1 1    7   13   23 o   5.6988   1.1967   38.252   15.162   56.921   23.095   24.111   20.100   6.7824   1.7046   4.6153   1.6801 2.167158 2.393415 
1 1 1    7   13   24 o   4.9090   1.2024   31.206   15.665   13.653   24.854   42.775   20.177   4.0834   1.7375   5.7347   1.6625 -1.651297 2.404763 
1 1 1    7   13   25 o   3.7537   1.1867   4.2828   18.299  -0.2000   27.140   8.0196   24.779   3.6741   1.6741   3.8334   1.6823 -0.1592665 2.373378 
1 1 1    7   14    0 o   16.495   0.9115  285.517   26.373  291.100   31.207  271.567   49.330   16.916   0.9288   16.074   1.5688 -0.000000 0.000000 
1 1 1    7   14    1 o   32.556   0.6651  1081.18   42.646  1059.71   65.931  1096.62   55.919   32.227   1.0229   32.885   0.8502 -0.6578789 1.330113 
1 1 1    7   14    2 o   2.5451   0.6456   5.5960   4.1776   5.9299   5.7771   5.2299   6.0484   2.5722   0.9050   2.5180   0.9209 0.5421686E-01 1.291144 
1 1 1    7   14    3 o   8.3486   0.5287   65.941   7.9961   80.900   15.557   60.570   9.3217   8.9379   0.8703   7.7593   0.6007 1.178639 1.057447 
1 1 1    7   14    4 o   9.6608   0.4693   91.494   8.8624  105.688   14.492   83.016   11.201   10.239   0.7077   9.0830   0.6166 1.155500 0.9386514 
1 1 1    7   14    5 o   35.274   0.7991  1258.39   51.738  1344.20   95.384  1222.62   61.585   35.910   1.3281   34.639   0.8890 1.271564 1.598159 
1 1 1    7   14    6 o   15.986   0.4394  258.050   14.037  259.360   20.317  256.853   19.415   16.021   0.6341   15.950   0.6086 0.7115746E-01 0.8788873 
1 1 1    7   14    7 o   18.401   0.4546  343.659   16.290  351.474   20.925  331.636   25.953   18.687   0.5599   18.115   0.7164 0.5722237 0.9091968 
1 1 1    7   14    8 o   16.310   0.4344  268.582   14.162  257.878   19.945  279.466   20.112   15.980   0.6241   16.640   0.6043 -0.6604748 0.8687186 
1 1 1    7   14    9 o   9.2772   0.4412   84.876   8.0918  104.129   12.524   71.078   10.602   10.161   0.6162   8.3933   0.6316 1.767874 0.8824123 
1 1 1    7   14   10 o   11.099   0.4883  126.210   10.687  109.632   15.765  140.303   14.536   10.404   0.7577   11.795   0.6162 -1.391088 0.9766240 
1 1 1    7   14   11 o   20.644   0.4655  431.339   18.641  431.381   30.283  431.313   23.654   20.614   0.7345   20.673   0.5721 -0.5913734E-01 0.9310242 
1 1 1    7   14   12 f   7.6247   0.6179   59.219   8.9115   59.461   10.970   58.750   15.280   7.6682   0.7153   7.5811   1.0078 0.8717632E-01 1.235822 
1 1 1    7   14   13 o   16.026   0.4114  258.766   13.181  268.547   18.922  249.544   18.373   16.321   0.5797   15.732   0.5839 0.5889673 0.8228078 
1 1 1    7   14   14 o   9.5533   0.5204   92.144   9.9399   90.858   13.829   93.518   14.297   9.4853   0.7290   9.6214   0.7430 -0.1360121 1.040872 
1 1 1    7   14   15 o   14.096   0.4260  201.503   11.985  192.374   17.261  210.000   16.654   13.781   0.6263   14.412   0.5778 -0.6312399 0.8520883 
1 1 1    7   14   16 o   5.4156   0.8864   31.961   9.3633   30.376   14.174   33.188   12.472   5.2743   1.3407   5.5569   1.1597 -0.2825437 1.772723 
1 1 1    7   14   17 o   6.6548   0.7575   47.569   9.5160   37.168   14.194   56.062   12.825   5.8871   1.2444   7.4224   0.8640 -1.535231 1.514925 
1 1 1    7   14   18 o   5.4304   1.0359   35.974   13.183   2.3505   25.330   48.466   15.439   4.0334   1.7360   6.8274   1.1306 -2.793947 2.071711 
1 1 1    7   14   19 o   7.8093   0.8784   62.444   13.204   51.892   16.878   79.091   21.199   6.9330   1.2638   8.6855   1.2204 -1.752467 1.756838 
1 1 1    7   14   20 o   6.3794   1.5478   42.360   21.665   37.646   25.201   55.711   42.412   5.8226   1.8910   6.9362   2.4508 -1.113590 3.095536 
1 1 1    7   14   21 o   7.5347   1.6541   71.799   24.015   64.388   27.016   99.709   52.427   7.1469   1.8689   7.9225   2.7297 -0.7755780 3.308182 
1 1 1    7   14   22 f   9.5560   1.0466   98.033   20.003   98.033   20.003   0.0000   0.0000   9.5560   1.0466  ?   ?       ?      ? 
1 1 1    7   14   23 o   4.8873   1.4558   26.431   26.028   53.348   36.342  -1.9172   37.296   5.7437   2.2225   4.0309   1.8808 1.712738 2.911548 
1 1 1    7   14   24 o   5.4062   1.2656   38.584   15.667   55.689   25.837   28.638   19.702   6.1587   1.9042   4.6537   1.6676 1.504960 2.531209 
1 1 1    7   14   25 o   4.5197   1.3511   19.526   21.500 -30.2179   50.672   30.448   23.744   4.1258   1.9974   4.9135   1.8199 -0.7876887 2.702208 
1 1 1    7   15    0 o   14.613   0.9311  218.700   26.960  218.700   26.960   0.0000   0.0000   14.613   0.9311   14.613   0.9311 -0.000000 0.000000 
1 1 1    7   15    1 o   25.922   0.6574  684.453   32.138  700.700   55.823  676.399   39.306   26.049   1.0715   25.795   0.7619 0.2530937 1.314765 
1 1 1    7   15    2 o   7.2583   0.4728   52.802   6.3292   54.749   11.516   51.960   7.5760   7.3362   0.7849   7.1804   0.5275 0.1558328 0.9456985 
1 1 1    7   15    3 o   9.9157   0.4297   98.382   8.4719  105.936   12.853   92.580   11.265   10.247   0.6272   9.5845   0.5877 0.6625290 0.8594829 
1 1 1    7   15    4 f   20.924   0.5737  446.134   21.052  438.300   41.026  448.935   24.527   20.731   0.9895   21.116   0.5808 -0.3849926 1.147331 
1 1 1    7   15    5 o   16.242   0.7960  268.406   18.015  276.095   47.836  267.135   19.447   16.208   1.4757   16.276   0.5974 -0.6857300E-01 1.592055 
1 1 1    7   15    6 o   4.5418   0.8676   21.684   7.5939   21.684   7.5939   0.0000   0.0000   4.5418   0.8676  ?   ?       ?      ? 
1 1 1    7   15    7 o   28.783   0.5335  839.684   29.771  841.303   37.766  837.026   48.384   28.866   0.6542   28.701   0.8429 0.1643639 1.066959 
1 1 1    7   15    8 o   9.8371   0.4953   97.788   9.7434   95.786   13.645   99.871   13.917   9.7343   0.7009   9.9399   0.7001 -0.2055578 0.9906256 
1 1 1    7   15    9 o   18.616   0.5417  336.630   17.213  380.900   36.128  323.629   19.578   19.308   0.9356   17.923   0.5462 1.384508 1.083328 
1 1 1    7   15   10 o   17.175   0.4328  297.982   14.851  282.280   21.007  313.669   20.998   16.718   0.6283   17.631   0.5955 -0.9138718 0.8656425 
1 1 1    7   15   11 o   9.7522   0.5907   98.747   10.893   89.352   18.211  103.980   13.592   9.3567   0.9731   10.148   0.6697 -0.7909899 1.181319 
1 1 1    7   15   12 f   8.5938   0.5397   76.512   8.9615   82.322   11.565   67.781   14.177   9.0286   0.6405   8.1590   0.8688 0.8695860 1.079360 
1 1 1    7   15   13 o   5.2935   0.7585   29.298   7.8827   37.503   11.346   21.642   10.960   6.0748   0.9339   4.5122   1.1954 1.562543 1.516907 
1 1 1    7   15   14 o   9.9187   0.5062   99.780   10.024   96.420   13.696  103.657   14.711   9.7421   0.7029   10.095   0.7286 -0.3531380 1.012408 
1 1 1    7   15   15 o   6.0927   0.8183   39.619   9.4336   37.578   15.308   40.869   11.979   5.8740   1.3335   6.3115   0.9489 -0.4374661 1.636691 
1 1 1    7   15   16 o   6.8882   0.6824   48.451   9.3676   48.008   12.700   48.979   13.873   6.8596   0.9257   6.9168   1.0028 -0.5718327E-01 1.364783 
1 1 1    7   15   17 o   5.5221   0.8497   33.471   9.3964   21.996   13.484   44.306   13.102   4.5061   1.3725   6.5380   1.0020 -2.031926 1.699350 
1 1 1    7   15   18 f   5.3848   1.1120   7.4888   12.636  -7.2601   13.970   73.822   29.626   2.6654   1.2093   8.1042   1.8664 -5.438737 2.223910 
1 1 1    7   15   19 o   5.5003   1.3448   31.619   15.786   19.489   38.448   34.078   17.312   5.4285   2.2231   5.5722   1.5140 -0.1436558 2.689669 
1 1 1    7   15   20 o   4.3690   1.2794   11.917   16.912   25.100   31.025   6.3440   20.172   5.0232   2.0188   3.7148   1.5723 1.308329 2.558873 
1 1 1    7   15   21 o   4.8782   1.3112   27.514   18.421   10.397   24.212   51.041   28.385   3.8887   1.6854   5.8676   2.0092 -1.978919 2.622456 
1 1 1    7   15   22 o   4.1464   1.6315   17.612   19.846   17.612   19.846   0.0000   0.0000   4.1464   1.6315  ?   ?       ?      ? 
1 1 1    7   15   23 o   4.9107   1.1397   26.490   14.335   52.740   22.129   7.5121   18.816   6.3004   1.7117   3.5209   1.5053 2.779480 2.279418 
1 1 1    7   15   24 o   6.4639   1.6251   63.534   24.250   60.163   27.336   75.988   52.538   6.5492   1.9453   6.3786   2.6039 0.1705775 3.250281 
1 1 1    7   16    0 o   27.886   0.9011  787.960   50.139  787.960   50.139   0.0000   0.0000   27.886   0.9011   27.886   0.9011 -0.000000 0.000000 
1 1 1    7   16    1 o   25.215   0.7152  650.242   36.010  689.500   52.799  616.100   49.239   25.920   1.0185   24.510   1.0045 1.409849 1.430488 
1 1 1    7   16    2 o   38.706   0.6465  1561.64   46.218  1442.20   81.243  1618.78   56.198   37.425   1.0854   39.986   0.7027 -2.560993 1.293022 
1 1 1    7   16    3 o   16.058   0.5423  252.549   15.626  282.000   30.291  241.871   18.240   16.629   0.9108   15.488   0.5888 1.140483 1.084589 
1 1 1    7   16    4 o   7.3999   0.5477   53.938   7.6681   60.334   13.511   50.899   9.3134   7.7002   0.8773   7.0996   0.6559 0.6005559 1.095389 
1 1 1    7   16    5 o   35.204   0.6997  1222.90   44.199  1366.20   85.604  1170.81   51.610   36.408   1.1756   34.000   0.7590 2.407398 1.399328 
1 1 1    7   16    6 o   28.190   0.4686  805.173   26.177  780.404   39.442  824.672   34.995   27.781   0.7099   28.599   0.6118 -0.8177395 0.9371655 
1 1 1    7   16    7 o   5.0292   0.9114   28.385   9.4878   17.900   14.727   35.823   12.405   4.2497   1.4473   5.8088   1.1082 -1.559028 1.822834 
1 1 1    7   16    8 o   15.764   0.3975  250.474   12.525  254.939   18.068  246.342   17.378   15.897   0.5683   15.630   0.5559 0.2674179 0.7949940 
1 1 1    7   16    9 f   27.042   0.4251  738.178   22.927  721.619   33.492  752.781   31.452   26.748   0.6261   27.337   0.5753 -0.5896797 0.8502296 
1 1 1    7   16   10 o   24.464   0.4063  604.661   19.827  564.335   28.369  643.172   27.723   23.656   0.5996   25.272   0.5485 -1.615637 0.8126346 
1 1 1    7   16   11 o   11.573   0.4248  135.012   9.8219  135.061   13.578  134.960   14.225   11.577   0.5864   11.568   0.6148 0.8717537E-02 0.8496392 
1 1 1    7   16   12 o   9.0163   0.6031   81.083   10.740  101.675   16.321   65.357   14.263   10.014   0.8149   8.0184   0.8894 1.995826 1.206272 
1 1 1    7   16   13 o   17.640   0.3976  313.715   14.024  319.603   20.100  308.128   19.577   17.801   0.5646   17.480   0.5600 0.3212814 0.7952113 
1 1 1    7   16   14 o   3.7472   1.0611   8.3170   11.995   12.150   18.327   5.4451   15.865   4.0296   1.5730   3.4649   1.4245 0.5647886 2.122170 
1 1 1    7   16   15 o   4.1597   1.1685   12.056   12.888   6.5948   27.535   13.588   14.585   4.3990   1.8481   3.9205   1.4306 0.4784758 2.337076 
1 1 1    7   16   16 o   6.8807   1.5284   53.122   20.486   53.122   20.486   0.0000   0.0000   6.8807   1.5284  ?   ?       ?      ? 
1 1 1    7   16   17 o   5.8030   0.8847   36.300   9.9858   42.082   14.030   30.364   14.216   6.3021   1.1557   5.3039   1.3397 0.9982285 1.769336 
1 1 1    7   16   18 f   6.4345   0.9862   47.347   14.072   10.193   20.511   80.384   19.341   4.0628   1.6384   8.8063   1.0982 -4.743438 1.972420 
1 1 1    7   16   19 o   5.2986   1.3833   33.680   19.270   40.600   29.217   28.353   25.636   5.6318   2.0294   4.9655   1.8802 0.6663575 2.766527 
1 1 1    7   16   20 f   5.6259   1.8420   44.200   23.894   0.0000   0.0000   44.200   23.894  ?   ?    5.6259   1.8420      ?      ? 
1 1 1    7   16   21 o   5.8073   1.0571   40.151   13.866   15.883   19.530   64.815   19.689   4.1070   1.6176   7.5076   1.3614 -3.400517 2.114276 
1 1 1    7   16   22 f   4.3790   1.4023   11.689   24.280   16.999   27.277  -8.5634   53.273   4.2975   1.8242   4.4605   2.1303 -0.1629252 2.804602 
1 1 1    7   16   23 f   4.7261   1.8812   29.681   26.672   0.0000   0.0000   29.681   26.672  ?   ?    4.7261   1.8812      ?      ? 
1 1 1    7   17    0 o   4.3062   1.4847   24.500   11.513   24.500   11.513   0.0000   0.0000   4.3062   1.4847   4.3062   1.4847 -0.000000 0.000000 
1 1 1    7   17    1 o   12.944   0.4444  169.106   11.491  166.563   16.566  171.464   15.954   12.847   0.6447   13.041   0.6117 -0.1935768 0.8887438 
1 1 1    7   17    2 o   8.1636   0.4977   67.184   7.8592   68.158   12.903   66.609   9.9098   8.1994   0.7868   8.1279   0.6096 0.7155991E-01 0.9953319 
1 1 1    7   17    3 o   15.871   0.5280  249.696   15.150  267.900   28.755  242.700   17.825   16.222   0.8863   15.520   0.5742 0.7018452 1.056056 
1 1 1    7   17    4 o   8.2080   0.4580   68.109   7.4782   67.778   11.158   68.379   10.076   8.1853   0.6816   8.2307   0.6121 -0.4539871E-01 0.9160994 
1 1 1    7   17    5 o   8.0555   0.8621   71.558   11.165   62.798   22.675   74.361   12.828   7.5550   1.5526   8.5560   0.7497 -1.001086 1.724120 
1 1 1    7   17    6 o   36.894   0.5201  1377.93   38.361  1330.82   53.305  1428.54   55.247   36.240   0.7354   37.547   0.7357 -1.306843 1.040260 
1 1 1    7   17    7 o   20.563   0.6066  428.966   24.703  434.500   37.758  424.825   32.663   20.657   0.9140   20.469   0.7979 0.1874847 1.213218 
1 1 1    7   17    8 o   30.701   0.4621  952.874   28.339  907.147   40.326  997.489   39.833   29.964   0.6729   31.439   0.6335 -1.474995 0.9241989 
1 1 1    7   17    9 o   5.2760   0.7741   32.412   7.8899   16.796   12.567   42.570   10.136   4.0742   1.3360   6.4778   0.7824 -2.403583 1.548220 
1 1 1    7   17   10 o   14.069   0.4174  199.166   11.726  198.142   16.121  200.318   17.088   14.033   0.5744   14.105   0.6057 -0.7200718E-01 0.8347828 
1 1 1    7   17   11 o   7.1740   0.6156   52.807   8.8242   54.413   12.830   51.366   12.156   7.2749   0.8818   7.0732   0.8593 0.2016959 1.231246 
1 1 1    7   17   12 o   12.611   0.5785  149.855   13.048  136.961   15.079  188.300   26.037   11.646   0.6474   13.576   0.9590 -1.930148 1.157033 
1 1 1    7   17   13 o   6.3378   0.9063   39.249   10.327   57.174   19.472   32.236   12.181   7.2161   1.3997   5.4596   1.1518 1.756576 1.812662 
1 1 1    7   17   14 o   5.5186   0.7854   32.442   8.3352   31.826   12.387   32.952   11.268   5.4547   1.1705   5.5825   1.0477 -0.1278005 1.570895 
1 1 1    7   17   15 o   9.7238   0.5946   97.046   11.543   91.257   16.404  102.724   16.245   9.4278   0.8700   10.020   0.8107 -0.5919752 1.189147 
1 1 1    7   17   16 o   4.6129   1.0553   21.058   12.111   32.762   16.251   6.4403   18.162   5.4926   1.4558   3.7331   1.5283 1.759486 2.110687 
1 1 1    7   17   17 f   3.5398   1.1449  -5.7868   14.565  -3.7056   16.133 -14.9613   33.872   3.0282   1.3420   4.0515   1.8553 -1.023291 2.289736 
1 1 1    7   17   18 o   6.8629   0.8544   53.005   11.384   60.070   16.074   45.895   16.125   7.4351   1.0809   6.2907   1.3236 1.144411 1.708895 
1 1 1    7   17   19 o   3.8985   1.0810   13.789   13.299   24.391   17.265  -1.6783   20.854   4.4897   1.5654   3.3074   1.4912 1.182238 2.161929 
1 1 1    7   17   20 o   4.3547   1.2656   15.480   17.273   17.950   28.108   13.981   21.896   4.5707   1.8894   4.1388   1.6843 0.4318748 2.531150 
1 1 1    7   17   21 o   5.8172   1.4810   35.362   21.218   12.853   24.773   97.347   41.109   4.0191   1.7230   7.6153   2.4093 -3.596118 2.961992 
1 1 1    7   17   22 o   4.1042   1.1994   15.730   16.035   30.021   25.064   5.8303   20.862   4.7043   1.8387   3.5040   1.5406 1.200366 2.398764 
1 1 1    7   17   23 o   4.5383   1.2540   19.146   15.997   39.712   27.651   8.7996   19.612   5.4050   1.9702   3.6717   1.5520 1.733275 2.508042 
1 1 1    7   18    0 f   14.401   0.8941  211.800   25.526  211.800   25.526   0.0000   0.0000   14.401   0.8941   14.401   0.8941 -0.000000 0.000000 
1 1 1    7   18    1 o   9.0860   0.7193   80.758   10.480   91.343   23.939   78.249   11.657   9.3730   1.2770   8.7990   0.6624 0.5740786 1.438589 
1 1 1    7   18    2 o   16.498   0.4539  282.516   13.492  256.611   24.684  293.553   16.112   15.907   0.7759   17.089   0.4714 -1.181677 0.9078674 
1 1 1    7   18    3 o   21.614   0.5821  470.719   25.161   0.0000   0.0000  470.719   25.161  ?   ?    21.614   0.5821      ?      ? 
1 1 1    7   18    4 o   15.896   0.4751  255.158   14.917  255.138   22.964  255.172   19.619   15.883   0.7229   15.908   0.6166 -0.2544594E-01 0.9501742 
1 1 1    7   18    5 o   26.117   0.4770  690.574   24.274  682.071   38.853  696.018   31.088   25.955   0.7485   26.280   0.5915 -0.3249207 0.9539571 
1 1 1    7   18    6 o   17.811   0.5610  331.695   17.992  299.200   32.846  345.624   21.505   17.107   0.9600   18.515   0.5807 -1.408258 1.122001 
1 1 1    7   18    7 o   32.835   0.5856  1080.97   35.375  1059.44   42.232  1131.60   64.760   32.391   0.6519   33.279   0.9730 -0.8876572 1.171202 
1 1 1    7   18    8 o   38.650   0.5017  1508.72   36.801  1505.24   62.801  1510.55   45.416   38.559   0.8144   38.741   0.5861 -0.1823273 1.003362 
1 1 1    7   18    9 f   16.371   0.4048  272.190   13.132  256.759   19.625  284.703   17.672   15.936   0.6157   16.806   0.5258 -0.8696432 0.8096815 
1 1 1    7   18   10 o   12.026   0.4604  145.675   10.727  148.583   17.560  143.944   13.549   12.105   0.7254   11.946   0.5671 0.1582127 0.9207007 
1 1 1    7   18   11 o   4.2846   1.0354   9.8552   9.3743   36.222   21.195   3.4434   10.452   5.7313   1.7153   2.8379   1.1603 2.893456 2.070891 
1 1 1    7   18   12 o   7.6091   0.5597   59.820   8.3817   69.948   11.654   48.966   12.064   8.3009   0.7020   6.9172   0.8720 1.383669 1.119449 
1 1 1    7   18   13 o   3.3044   1.0351  -0.0903   10.477   0.6990   11.454  -4.1340   25.926   2.7651   1.1781   3.8436   1.7024 -1.078470 2.070264 
1 1 1    7   18   14 o   5.2239   0.9432   25.955   9.4166   42.361   17.235   18.974   11.243   6.2239   1.4164   4.2238   1.2458 2.000123 1.886335 
1 1 1    7   18   15 o   8.7339   0.9076   80.226   13.265   81.478   26.499   79.808   15.324   8.6233   1.5953   8.8445   0.8663 -0.2212582 1.815297 
1 1 1    7   18   16 o   5.8341   1.0789   38.767   12.963   27.929   20.115   46.465   16.953   5.1265   1.6906   6.5416   1.3408 -1.415072 2.157771 
1 1 1    7   18   17 o   3.7857   1.0880   11.689   12.531   7.1000   22.197   13.835   15.181   3.7936   1.6288   3.7777   1.4429 0.1592541E-01 2.175987 
1 1 1    7   18   18 o   3.2619   1.0990 -19.3964   19.207 -21.4922   24.628 -16.1425   30.687   3.0164   1.4428   3.5075   1.6582 -0.4910572 2.198029 
1 1 1    7   18   19 o   5.0216   1.2672   27.006   15.637   41.155   26.297   19.267   19.449   5.7132   1.9339   4.3301   1.6381 1.383123 2.534496 
1 1 1    7   18   20 o   5.0666   1.2270   30.469   14.127   48.935   25.597   22.381   16.941   5.8422   1.9062   4.2910   1.5454 1.551184 2.453939 
1 1 1    7   18   21 o   5.6713   1.4285   42.034   20.609   21.785   25.575   79.533   34.804   4.3544   1.8013   6.9883   2.2175 -2.633820 2.856920 
1 1 1    7   18   22 o   4.9564   1.0554   27.457   13.708   52.787   19.324   1.7970   19.449   6.5599   1.5049   3.3528   1.4802 3.207150 2.110847 
1 1 1    7   19    1 o   4.0402   0.9291   15.941   8.6176   12.008   11.365   21.261   13.219   3.5963   1.2689   4.4840   1.3575 -0.8876119 1.858172 
1 1 1    7   19    2 o   16.436   0.4942  271.747   16.245   0.0000   0.0000  271.747   16.245  ?   ?    16.436   0.4942      ?      ? 
1 1 1    7   19    3 o   12.176   0.5183  145.706   10.788  158.800   22.409  141.755   12.308   12.484   0.8975   11.869   0.5185 0.6153746 1.036516 
1 1 1    7   19    4 o   28.734   0.4701  842.833   26.211  793.187   41.845  874.889   33.624   27.994   0.7474   29.474   0.5704 -1.480463 0.9401858 
1 1 1    7   19    5 o   13.616   0.4973  193.837   12.806  164.349   20.984  211.337   16.165   12.738   0.8237   14.495   0.5576 -1.756618 0.9946505 
1 1 1    7   19    6 o   13.797   0.4199  192.488   11.539  176.798   16.570  207.258   16.077   13.244   0.6256   14.350   0.5602 -1.106838 0.8397346 
1 1 1    7   19    7 o   15.168   0.4850  229.419   14.400  212.740   18.299  256.540   23.335   14.478   0.6320   15.857   0.7358 -1.379342 0.9699252 
1 1 1    7   19    8 o   19.037   0.4339  364.306   16.224  357.775   20.964  374.056   25.616   18.841   0.5564   19.232   0.6660 -0.3914471 0.8677756 
1 1 1    7   19    9 o   26.603   0.4063  715.447   21.569  670.324   30.822  758.746   30.193   25.770   0.5980   27.437   0.5502 -1.666565 0.8126392 
1 1 1    7   19   10 o   10.888   0.7062  123.347   14.955  119.700   23.886  125.699   19.180   10.709   1.1152   11.066   0.8666 -0.3572769 1.412325 
1 1 1    7   19   11 o   11.113   0.6208  133.743   12.202  145.212   14.627  107.500   22.127   11.998   0.6096   10.228   1.0817 1.770185 1.241661 
1 1 1    7   19   12 o   4.4374   0.8986   16.996   9.1920   37.922   15.041   4.5212   11.613   5.8665   1.3145   3.0082   1.2257 2.858304 1.797281 
1 1 1    7   19   13 o   5.8282   1.0380   36.477   11.787   36.175   14.798   37.000   19.495   5.8119   1.3051   5.8444   1.6144 -0.3249931E-01 2.075939 
1 1 1    7   19   14 o   4.8585   1.0850   27.019   11.977   12.920   22.744   32.430   14.089   4.2949   1.7277   5.4220   1.3132 -1.127088 2.170095 
1 1 1    7   19   15 o   3.9701   1.0675   8.4675   12.611  -4.5236   17.077   24.048   18.702   3.1032   1.3777   4.8370   1.6310 -1.733792 2.134962 
1 1 1    7   19   16 o   3.4274   1.0872  -3.0244   15.441  -0.7472   20.826  -5.8040   23.009   3.4390   1.5243   3.4157   1.5506 0.2333903E-01 2.174393 
1 1 1    7   19   17 o   8.6695   0.7730   83.120   13.389   86.543   19.508   80.073   18.408   8.8289   1.1048   8.5100   1.0816 0.3188744 1.546072 
1 1 1    7   19   18 o   4.7218   1.0763   20.191   14.626 -10.6987   21.271   47.890   20.143   3.1283   1.4461   6.3152   1.5945 -3.186933 2.152585 
1 1 1    7   19   19 o   3.8959   1.2162   10.598   14.888   0.0000   40.463   12.257   16.011   4.1756   1.9519   3.6161   1.4514 0.5595403 2.432375 
1 1 1    7   19   20 o   3.4685   1.0819   4.5380   14.479   4.6462   22.610   4.4628   18.852   3.5742   1.5861   3.3628   1.4718 0.2114210 2.163781 
1 1 1    7   19   21 o   5.0818   1.3961   34.830   19.775   40.938   20.879 -18.4063   61.637   5.5986   1.7086   4.5650   2.2083 1.033690 2.792113 
1 1 1    7   20    1 f   19.453   0.5939  385.540   23.078  372.300   33.076  398.100   32.216   19.117   0.8651   19.789   0.8140 -0.6721992 1.187861 
1 1 1    7   20    2 o   49.227   1.6434  2878.94   86.235  2663.90  286.910  2900.29   90.416   45.176   3.1754   53.277   0.8485 -8.100517 3.286867 
1 1 1    7   20    3 o   21.316   0.4716  458.149   20.104   0.0000   0.0000  458.149   20.104  ?   ?    21.316   0.4716      ?      ? 
1 1 1    7   20    4 o   23.093   0.4380  543.282   19.681  526.719   31.457  553.935   25.229   22.765   0.6909   23.420   0.5386 -0.6546021 0.8760499 
1 1 1    7   20    5 o   32.373   0.4718  1069.31   28.666  1030.73   49.564  1088.70   35.140   31.866   0.7777   32.879   0.5344 -1.012592 0.9435883 
1 1 1    7   20    6 o   14.736   0.5242  217.804   15.370  196.738   20.533  244.653   23.181   13.935   0.7368   15.537   0.7460 -1.601961 1.048485 
1 1 1    7   20    7 o   41.188   0.5430  1722.36   44.462  1687.41   59.462  1766.70   66.962   40.750   0.7296   41.626   0.8043 -0.8752785 1.085938 
1 1 1    7   20    8 o   11.307   0.5161  130.087   11.669  129.566   16.657  130.588   16.353   11.282   0.7382   11.331   0.7216 -0.4884434E-01 1.032271 
1 1 1    7   20    9 o   22.376   0.4767  512.221   20.282  485.495   33.999  526.987   25.271   21.878   0.7770   22.874   0.5524 -0.9954605 0.9533547 
1 1 1    7   20   10 f   13.790   0.6614  203.437   17.218  170.600   28.100  223.177   21.787   12.785   1.0990   14.794   0.7363 -2.009860 1.322845 
1 1 1    7   20   11 o   5.1107   0.8857   27.424   10.464   46.622   14.501   6.5704   15.113   6.7332   1.0768   3.4882   1.4065 3.245039 1.771406 
1 1 1    7   20   12 o   13.211   0.4348  176.551   11.461  167.550   16.513  184.915   15.919   12.881   0.6410   13.542   0.5878 -0.6615553 0.8696861 
1 1 1    7   20   13 o   15.874   0.5191  262.160   15.351  244.840   26.640  270.770   18.782   15.407   0.8645   16.342   0.5747 -0.9349298 1.038115 
1 1 1    7   20   14 o   5.2337   1.2332   30.822   13.509   18.209   33.224   33.320   14.786   4.9982   2.0590   5.4693   1.3580 -0.4711280 2.466466 
1 1 1    7   20   15 f   7.5375   1.0477   80.031   13.643   34.936   26.192   96.822   15.983   5.4216   1.9249   9.6535   0.8278 -4.231943 2.095335 
1 1 1    7   20   16 o   4.0340   1.1980   13.872   17.210  -2.4817   27.228   24.752   22.209   3.5907   1.6513   4.4773   1.7360 -0.8865616 2.395959 
1 1 1    7   20   17 o   6.6399   1.4602   54.310   20.098   45.766   24.009   74.314   36.739   6.0168   1.8312   7.2630   2.2749 -1.246151 2.920359 
1 1 1    7   20   18 o   5.1365   1.4777   32.500   19.635   52.266   47.898   28.508   21.527   5.5741   2.3929   4.6989   1.7344 0.8752675 2.955332 
1 1 1    7   20   19 o   6.6089   1.4575   65.429   20.704   72.346   35.853   61.969   25.360   6.5758   2.2578   6.6420   1.8438 -0.6627989E-01 2.915001 
1 1 1    7   20   20 o   5.0401   1.3111   32.308   18.938   11.628   28.827   48.008   25.118   4.1720   1.8232   5.9083   1.8848 -1.736272 2.622262 
1 1 1    7   21    0 f   11.530   0.7613  135.682   17.381  135.682   17.381   0.0000   0.0000   11.530   0.7613   11.530   0.7613 -0.000000 0.000000 
1 1 1    7   21    1 o   28.517   0.5662  827.302   32.290  827.100   45.877  827.500   45.457   28.511   0.8046   28.522   0.7969 -0.1156235E-01 1.132384 
1 1 1    7   21    2 o   23.946   0.4841  595.365   19.544  554.200   39.801  608.445   22.436   23.299   0.8541   24.594   0.4561 -1.294199 0.9682823 
1 1 1    7   21    3 o   24.185   0.4357  585.312   18.560  606.136   36.420  578.007   21.571   24.404   0.7462   23.965   0.4500 0.4398518 0.8713819 
1 1 1    7   21    4 o   31.763   0.5058  1044.95   29.368  981.600   52.844  1073.26   35.325   30.933   0.8542   32.592   0.5419 -1.658136 1.011574 
1 1 1    7   21    5 o   15.170   0.4860  237.761   14.000  218.856   23.325  248.408   17.504   14.653   0.7959   15.687   0.5579 -1.033577 0.9719609 
1 1 1    7   21    6 f   25.265   0.4670  649.077   22.894  626.922   36.825  663.034   29.228   24.878   0.7401   25.652   0.5697 -0.7731514 0.9339893 
1 1 1    7   21    7 o   25.649   0.5040  668.484   25.821  630.182   36.561  706.600   36.472   24.904   0.7340   26.394   0.6909 -1.490652 1.008055 
1 1 1    7   21    8 o   9.3949   0.6521   90.636   11.160   89.944   13.278   92.300   20.599   9.3950   0.7066   9.3948   1.0963 0.2117157E-03 1.304288 
1 1 1    7   21    9 o   12.625   0.4337  160.868   10.940  164.741   15.260  156.774   15.692   12.785   0.5968   12.466   0.6294 0.3184547 0.8673737 
1 1 1    7   21   10 o   11.109   0.4413  126.135   9.6576  103.723   13.894  147.088   13.434   10.131   0.6857   12.086   0.5557 -1.954986 0.8826103 
1 1 1    7   21   11 o   3.9428   1.0528   7.1096   13.159 -13.4000   18.503   28.100   18.718   2.8668   1.3333   5.0188   1.6297 -2.152060 2.105626 
1 1 1    7   21   12 o   5.4473   1.1760   32.179   14.382   41.000   19.883   22.500   20.827   6.0862   1.6090   4.8084   1.7155 1.277817 2.351948 
1 1 1    7   21   13 o   4.4247   1.1377   22.165   13.022   23.362   17.553   20.700   19.421   4.4928   1.5777   4.3567   1.6396 0.1361132 2.275352 
1 1 1    7   21   14 o   4.2559   1.1272   19.295   13.182   24.015   17.160   12.500   20.588   4.5478   1.5620   3.9640   1.6255 0.5838075 2.254328 
1 1 1    7   21   15 o   8.4992   0.6658   77.781   11.313   75.887   15.710   79.820   16.305   8.3958   0.9356   8.6027   0.9477 -0.2068443 1.331693 
1 1 1    7   21   16 o   5.1419   1.1426   31.262   13.299   41.997   19.985   22.731   17.815   5.8221   1.6441   4.4617   1.5871 1.360324 2.285188 
1 1 1    7   21   17 o   5.0246   1.9806   33.800   29.299   33.800   29.299   0.0000   0.0000   5.0246   1.9806  ?   ?       ?      ? 
1 1 1    7   21   18 o   4.0785   1.2287   15.623   17.820   8.7578   26.619   21.198   23.988   3.8726   1.7196   4.2844   1.7554 -0.4117625 2.457345 
1 1 1    7   21   19 o   6.5380   1.6991   43.452   40.544  154.436   56.371 -75.4955   58.358   9.2241   2.8057   3.8518   1.9173 5.372347 3.398251 
1 1 1    7   22    1 o   5.8082   0.7824   37.226   8.4636   29.200   13.785   42.082   10.723   5.1879   1.3241   6.4285   0.8340 -1.240557 1.564856 
1 1 1    7   22    2 o   23.161   0.4920  569.410   18.913  497.500   38.680  592.003   21.681   22.061   0.8767   24.261   0.4468 -2.200218 0.9839727 
1 1 1    7   22    3 f   13.058   0.8415  195.613   13.134  156.405   38.621  200.740   13.966   12.005   1.6085   14.111   0.4949 -2.106586 1.682949 
1 1 1    7   22    4 o   24.793   0.4462  626.338   21.467  612.861   34.633  634.747   27.356   24.531   0.7059   25.056   0.5459 -0.5256691 0.8923673 
1 1 1    7   22    5 o   18.782   0.4484  360.403   16.500  344.255   25.754  371.648   21.491   18.393   0.7001   19.170   0.5605 -0.7774239 0.8968478 
1 1 1    7   22    6 o   17.278   0.4840  305.708   15.950  288.405   26.528  315.505   19.961   16.860   0.7867   17.696   0.5640 -0.8363457 0.9679910 
1 1 1    7   22    7 o   13.040   0.7652  134.616   15.686  114.700   17.032  245.976   40.273   10.645   0.8000   15.435   1.3046 -4.789964 1.530341 
1 1 1    7   22    8 f   20.605   0.3911  430.249   16.046  394.536   23.089  463.612   22.316   19.764   0.5841   21.447   0.5203 -1.682425 0.7822127 
1 1 1    7   22    9 o   15.504   0.4252  244.161   13.180  244.150   18.425  244.173   18.862   15.507   0.5941   15.502   0.6084 0.4990578E-02 0.8503293 
1 1 1    7   22   10 f   22.776   0.4090  522.714   18.596  480.862   25.842  567.663   26.781   21.827   0.5920   23.725   0.5644 -1.898310 0.8179084 
1 1 1    7   22   11 o   10.977   0.5188  125.762   11.327  116.510   16.458  134.089   15.614   10.566   0.7788   11.389   0.6855 -0.8228779 1.037525 
1 1 1    7   22   12 o   9.1451   0.6973   90.302   12.309   79.523   19.372   97.599   15.940   8.6021   1.1260   9.6880   0.8227 -1.085872 1.394506 
1 1 1    7   22   13 f   6.8864   0.8716   56.182   11.390   61.520   14.969   48.844   17.552   7.4801   1.0006   6.2928   1.4274 1.187295 1.743210 
1 1 1    7   22   14 o   6.4302   0.9492   52.698   11.699   28.134   19.359   66.828   14.683   4.8987   1.6593   7.9618   0.9221 -3.063082 1.898317 
1 1 1    7   22   15 o   7.2571   1.0548   60.167   16.082   23.236   20.692  116.500   25.556   4.4319   1.6866   10.082   1.2674 -5.650395 2.109668 
1 1 1    7   22   16 o   7.3033   1.2618   70.572   18.285   64.940   25.318   76.713   26.437   6.9640   1.8035   7.6426   1.7652 -0.6785841 2.523577 
1 1 1    7   22   18 o   6.2855   1.1511   53.620   15.842   28.722   24.718   70.978   20.639   4.8205   1.8412   7.7505   1.3821 -2.930024 2.302244 
1 1 1    7   23    0 o   28.521   0.7938  820.200   45.200  820.200   45.200   0.0000   0.0000   28.521   0.7938   28.521   0.7938 -0.000000 0.000000 
1 1 1    7   23    1 o   37.876   0.5346  1446.51   40.223  1480.70   60.818  1419.93   53.627   38.252   0.7950   37.501   0.7150 0.7508240 1.069214 
1 1 1    7   23    2 o   12.976   0.5597  178.943   13.005  150.300   23.466  191.642   15.625   12.151   0.9656   13.801   0.5661 -1.649998 1.119302 
1 1 1    7   23    3 o   33.415   0.4594  1100.78   25.532  1173.70   54.902  1080.66   28.840   34.024   0.8068   32.806   0.4396 1.218151 0.9187735 
1 1 1    7   23    4 o   19.675   0.8245  381.841   20.737  427.972   62.031  376.037   22.003   20.044   1.5474   19.306   0.5698 0.7374763 1.648971 
1 1 1    7   23    5 f   16.004   0.6032  268.952   16.087  252.298   33.256  274.040   18.381   15.550   1.0693   16.457   0.5585 -0.9067020 1.206330 
1 1 1    7   23    6 o   20.802   0.4414  443.180   17.979  423.106   28.102  457.090   23.393   20.362   0.6901   21.242   0.5506 -0.8794670 0.8828336 
1 1 1    7   23    7 f   18.349   0.5335  341.797   19.420  340.329   25.849  343.700   29.423   18.322   0.7054   18.377   0.8006 -0.5459023E-01 1.067005 
1 1 1    7   23    8 o   5.7051   1.0015   36.433   11.140   36.871   14.081   35.700   18.212   5.7965   1.2513   5.6137   1.5639 0.1827445 2.002909 
1 1 1    7   23    9 f   13.583   0.5501  198.163   14.115  171.927   23.235  213.506   17.769   12.746   0.9115   14.421   0.6161 -1.675344 1.100177 
1 1 1    7   23   10 o   8.6228   0.6543   79.149   11.129   67.959   16.219   89.106   15.300   7.9969   1.0141   9.2488   0.8271 -1.251879 1.308643 
1 1 1    7   23   11 o   4.9830   1.3215   24.840   14.451   17.742   15.967   56.991   33.984   3.9690   1.4880   5.9969   2.1844 -2.027885 2.643080 
1 1 1    7   23   12 o   4.0217   1.0772   16.267   11.923   8.9639   20.600   19.946   14.621   3.8159   1.6006   4.2274   1.4420 -0.4114406 2.154351 
1 1 1    7   23   13 o   7.3832   1.5761   66.236   22.565   0.0000   0.0000   66.236   22.565  ?   ?    7.3832   1.5761      ?      ? 
1 1 1    7   23   14 o   4.3368   1.2697   19.952   15.284   21.775   16.452   8.4649   41.299   4.2606   1.5242   4.4131   2.0310 -0.1525621 2.539348 
1 1 1    7   23   15 f   5.2858   1.0884   35.368   12.033   32.784   15.564   39.207   18.972   5.1089   1.4538   5.4627   1.6201 -0.3538332 2.176768 
1 1 1    7   23   16 o   5.8199   1.1481   48.557   15.774   64.216   19.653   20.205   26.445   7.2814   1.4004   4.3583   1.8197 2.923100 2.296124 
1 1 1    7   23   17 o   3.7133   1.1533   4.4554   16.696   10.800   22.745  -2.9574   24.586   3.9156   1.6640   3.5111   1.5973 0.4045222 2.306627 
1 1 1    7   24    0 o   31.144   0.7792  980.100   48.464  980.100   48.464   0.0000   0.0000   31.144   0.7792   31.144   0.7792 -0.000000 0.000000 
1 1 1    7   24    1 o   17.279   0.7530  303.259   26.024   0.0000   0.0000  303.259   26.024  ?   ?    17.279   0.7530      ?      ? 
1 1 1    7   24    2 o   27.136   0.5666  742.684   30.749   0.0000   0.0000  742.684   30.749  ?   ?    27.136   0.5666      ?      ? 
1 1 1    7   24    3 o   20.930   0.8153  428.509   21.579  489.392   65.644  421.132   22.848   21.428   1.5317   20.432   0.5591 0.9958725 1.630594 
1 1 1    7   24    4 o   19.482   0.5187  381.421   19.068  406.500   33.416  369.312   23.218   19.886   0.8402   19.078   0.6085 0.8075981 1.037415 
1 1 1    7   24    5 o   16.780   0.4818  290.372   15.479  290.232   25.888  290.449   19.311   16.702   0.7750   16.857   0.5728 -0.1554928 0.9636819 
1 1 1    7   24    6 o   21.663   0.5854  493.528   24.987  464.000   38.016  515.986   33.154   21.000   0.9052   22.327   0.7425 -1.327089 1.170723 
1 1 1    7   24    7 o   17.354   0.5637  312.510   19.492  279.750   27.324  346.455   27.814   16.398   0.8331   18.309   0.7596 -1.910616 1.127400 
1 1 1    7   24    8 f   20.728   0.5245  446.667   21.629  387.447   29.620  514.315   31.658   19.228   0.7702   22.227   0.7121 -2.999468 1.049001 
1 1 1    7   24    9 o   8.1002   0.6515   71.775   10.156   49.955   14.086   95.403   14.657   6.7101   1.0496   9.4903   0.7722 -2.780126 1.303058 
1 1 1    7   24   10 o   11.325   0.7713  140.585   16.867  101.870   23.943  178.727   23.765   9.6248   1.2438   13.024   0.9123 -3.399438 1.542543 
1 1 1    7   24   11 o   6.8144   0.9802   58.068   12.515   40.194   20.672   68.411   15.725   5.6452   1.6950   7.9835   0.9848 -2.338281 1.960345 
1 1 1    7   24   12 o   4.8051   1.4215   17.941   18.847   6.5550   21.076   63.389   42.109   3.5889   1.5639   6.0213   2.3741 -2.432475 2.842930 
1 1 1    7   24   13 o   6.2099   1.3825   46.719   16.729   46.719   16.729   0.0000   0.0000   6.2099   1.3825  ?   ?       ?      ? 
1 1 1    7   24   15 o   3.8145   1.1940   5.5588   17.152   5.8435   29.939   5.4196   20.927   4.0408   1.8070   3.5882   1.5610 0.4525077 2.387902 
1 1 1    7   25    1 o   12.866   0.6213  173.124   15.985  168.700   22.418  177.700   22.800   12.696   0.8829   13.036   0.8745 -0.3397350 1.242642 
1 1 1    7   25    2 o   24.354   0.5321  618.192   25.642  642.814   34.325  587.100   38.572   24.977   0.6871   23.731   0.8127 1.246138 1.064246 
1 1 1    7   25    3 o   14.595   0.5664  233.969   14.913  194.200   26.291  252.835   18.108   13.478   0.9754   15.712   0.5762 -2.234735 1.132858 
1 1 1    7   25    4 o   18.139   0.4415  336.095   14.402  348.476   27.270  331.306   16.960   18.243   0.7474   18.035   0.4702 0.2085915 0.8830090 
1 1 1    7   25    5 o   7.4695   0.8436   69.851   10.877   47.300   18.263   82.247   13.540   6.1247   1.5023   8.8143   0.7681 -2.689622 1.687283 
1 1 1    7   25    6 o   4.7571   1.0744   29.560   12.035   16.241   22.193   35.109   14.325   4.1032   1.6857   5.4110   1.3325 -1.307828 2.148725 
1 1 1    7   25    9 o   9.3189   0.5871   92.576   10.890   83.359   15.488  101.587   15.314   8.8266   0.8774   9.8112   0.7804 -0.9845190 1.174234 
1 1 1    7   25   10 o   4.7417   1.1203   28.855   12.776   21.593   20.356   33.576   16.411   4.3133   1.6649   5.1702   1.4995 -0.8568792 2.240635 
1 1 1    7   25   11 o   6.2100   1.2048   50.460   15.042   48.201   18.869   54.400   24.916   6.1740   1.5347   6.2459   1.8576 -0.7189560E-01 2.409594 
1 1 1    7   25   12 o   9.4497   1.1450  101.987   21.641  101.987   21.641   0.0000   0.0000   9.4497   1.1450  ?   ?       ?      ? 
1 1 1    7   25   13 f   8.1431   1.1782   84.178   18.530   87.825   25.811   80.300   26.619   8.4060   1.5936   7.8802   1.7359 0.5257859 2.356432 
1 1 1    7   26    1 o   3.5504   1.3280   11.900   12.704   0.0000   0.0000   11.900   12.704  ?   ?    3.5504   1.3280      ?      ? 
1 1 1    7   26    2 o   13.433   0.4990  189.202   13.086  169.414   20.173  203.577   17.194   12.764   0.7902   14.102   0.6097 -1.337761 0.9980769 
1 1 1    7   26    3 f   13.076   0.6181  177.973   16.086  201.700   24.128  158.991   21.582   13.855   0.8707   12.297   0.8776 1.558728 1.236231 
1 1 1    7   26    4 o   10.060   0.7103  104.889   14.291   0.0000   0.0000  104.889   14.291  ?   ?    10.060   0.7103      ?      ? 
1 1 1    7   26    5 o   5.5387   0.9365   36.438   10.199   37.514   13.660   35.083   15.331   5.6857   1.2365   5.3917   1.4068 0.2939878 1.873003 
1 1 1    7   26    6 o   8.0920   0.9918   69.301   12.335   95.969   29.212   63.515   13.607   8.5045   1.7748   7.6796   0.8859 0.8249488 1.983644 
1 1 1    7   26    7 o   19.753   0.6063  418.323   23.767  402.900   35.411  430.965   32.060   19.331   0.9159   20.175   0.7946 -0.8437443 1.212529 
1 1 1    7   26    8 f   7.6083   1.5936   72.874   23.472   72.874   23.472   0.0000   0.0000   7.6083   1.5936  ?   ?       ?      ? 
1 1 1    7   26    9 o   7.5675   1.0382   71.139   15.143   69.200   21.132   73.185   21.711   7.4582   1.4689   7.6768   1.4675 -0.2186022 2.076416 
1 1 1    7   26   10 o   6.0504   1.1085   44.862   13.923   70.004   22.100   28.316   17.928   7.4292   1.5380   4.6716   1.5968 2.757600 2.217018 
1 1 1    7   26   11 o   7.2478   0.9132   60.810   12.845   70.986   18.415   51.168   17.925   7.9753   1.1545   6.5204   1.4151 1.454933 1.826333 
1 1 1    7   27    0 o   10.021   0.9748  107.400   19.112  107.400   19.112   0.0000   0.0000   10.021   0.9748   10.021   0.9748 -0.000000 0.000000 
1 1 1    7   27    1 o   9.1299   0.8552   88.899   15.616   88.899   15.616   0.0000   0.0000   9.1299   0.8552  ?   ?       ?      ? 
1 1 1    7   27    2 o   7.5234   1.1142   68.070   15.068   75.692   28.303   65.056   17.800   7.4405   1.8964   7.6064   1.1701 -0.1659126 2.228303 
1 1 1    7   27    3 f   3.6167   1.3131   14.120   12.266   0.0000   0.0000   14.120   12.266  ?   ?    3.6167   1.3131      ?      ? 
1 1 1    7   27    4 o   13.041   0.6393  176.812   16.674   0.0000   0.0000  176.812   16.674  ?   ?    13.041   0.6393      ?      ? 
1 1 1    7   27    5 o   5.7550   1.2477   39.417   13.947   0.0000   0.0000   39.417   13.947  ?   ?    5.7550   1.2477      ?      ? 
1 1 1    7   27    6 o   16.011   0.8758  276.786   15.864  323.932   52.795  272.107   16.632   15.756   1.6754   16.266   0.5113 -0.5103207 1.751661 
1 1 1    7   27    7 o   4.9533   1.2512   21.476   16.136   64.964   29.276   2.5000   19.339   6.5894   2.0253   3.3173   1.4697 3.272113 2.502367 
1 1 1    7   27    8 o   6.4057   0.8669   47.154   10.592   49.703   16.353   45.312   13.902   6.5023   1.3029   6.3090   1.1439 0.1932468 1.733741 
1 1 1    7   28    1 o   7.8338   1.5129   75.500   22.845   0.0000   0.0000   75.500   22.845  ?   ?    7.8338   1.5129      ?      ? 
1 1 1    7   28    2 o   14.522   0.5102  222.462   14.670  205.299   21.760  236.766   19.864   13.950   0.7799   15.095   0.6580 -1.144730 1.020391 
1 1 1    7   28    3 f   10.905   0.8784  123.796   15.758  156.602   35.061  115.492   17.640   11.385   1.5397   10.424   0.8461 0.9611883 1.756898 
1 1 1    7   28    4 o   8.7352   0.8475   92.838   12.831   64.119   21.027  109.876   16.196   7.2595   1.4979   10.211   0.7931 -2.951374 1.694942 
1 1 1    7   28    5 o   4.8978   1.0041   30.320   10.630   35.065   13.082   21.100   18.238   5.4996   1.2212   4.2961   1.5943 1.203515 2.008245 
1 1 1    8    0    1 o   68.742   2.8744  5004.11  354.254  5276.00  427.097  4404.63  634.194   72.224   2.9681   65.260   4.9234 -0.000000 0.000000 
1 1 1    8    0    2 o   82.574   2.0931  6889.15  344.451  6626.62  487.442  7151.00  486.812   80.980   3.0192   84.168   2.8997 -0.000000 0.000000 
1 1 1    8    0    3 o   54.958   2.2725  3058.11  229.805  3040.50  277.330  3096.70  410.521   54.866   2.5397   55.049   3.7693 -0.000000 0.000000 
1 1 1    8    0    4 o   3.4537   0.7962   15.201   4.9041   13.395   6.8277   17.127   7.0483   3.1636   1.1657   3.7437   1.0848 -0.000000 0.000000 
1 1 1    8    0    5 o   39.455   1.2239  1567.56   94.628  1580.90  147.755  1558.29  123.213   39.569   1.8767   39.341   1.5717 -0.000000 0.000000 
1 1 1    8    0    6 o   52.798   1.5906  2836.88  163.658  2940.47  213.088  2687.90  255.552   54.043   1.9775   51.553   2.4918 -0.000000 0.000000 
1 1 1    8    0    7 o   44.118   1.2476  1959.90  109.677  1978.21  154.710  1941.40  155.508   44.328   1.7513   43.907   1.7775 -0.000000 0.000000 
1 1 1    8    0    8 o   13.884   0.6111  195.216   16.811  191.139   23.940  199.182   23.611   13.736   0.8797   14.032   0.8484 -0.000000 0.000000 
1 1 1    8    0    9 o   9.5055   0.8356   92.521   15.603   0.0000   0.0000   92.521   15.603   9.5055   0.8356   9.5055   0.8356 -0.000000 0.000000 
1 1 1    8    0   10 o   22.710   1.0710  522.649   41.182  519.963   47.325  531.028   83.583   22.699   1.0475   22.720   1.8685 -0.000000 0.000000 
1 1 1    8    0   11 o   3.9495   1.1387   23.020   9.2172   25.901   10.924   15.900   17.175   4.5642   1.3728   3.3347   1.8170 -0.000000 0.000000 
1 1 1    8    0   12 o   14.824   0.6705  221.846   19.446  232.700   30.262  214.211   25.379   15.118   1.0112   14.530   0.8808 -0.000000 0.000000 
1 1 1    8    0   13 f   14.769   0.6035  221.399   17.688  223.223   25.175  219.621   24.856   14.829   0.8553   14.709   0.8515 -0.000000 0.000000 
1 1 1    8    0   14 o   14.784   0.6573  220.798   19.092  236.100   29.341  209.562   25.143   15.216   0.9733   14.351   0.8837 -0.000000 0.000000 
1 1 1    8    0   15 o   3.8830   1.3555   17.745   11.409   11.838   13.124   36.025   23.086   2.8727   1.5801   4.8934   2.2028 -0.000000 0.000000 
1 1 1    8    0   16 o   3.3306   1.2496   12.026   13.011  -3.3000   18.024   28.700   18.800   2.2956   1.5162   4.3657   1.9868 -0.000000 0.000000 
1 1 1    8    0   17 o   3.4791   1.2167   18.121   10.749   23.865   14.687   11.495   15.773   4.0266   1.7560   2.9316   1.6847 -0.000000 0.000000 
1 1 1    8    0   18 o   6.5247   1.1091   49.614   12.499   44.380   16.688   56.302   18.865   6.0679   1.5915   6.9814   1.5452 -0.000000 0.000000 
1 1 1    8    0   19 o   3.0912   1.2370   13.284   11.778   12.473   16.883   14.053   16.438   3.0426   1.7454   3.1398   1.7534 -0.000000 0.000000 
1 1 1    8    0   20 o   3.3996   1.2290   12.554   12.824  -4.9595   17.715   31.837   18.588   2.1918   1.4654   4.6074   1.9735 -0.000000 0.000000 
1 1 1    8    0   21 o   3.2692   1.4647   4.8766   19.103  -1.2000   23.103   18.013   33.967   2.6701   1.7473   3.8683   2.3513 -0.000000 0.000000 
1 1 1    8    0   22 o   3.6254   2.1152   18.200   25.454   0.0000   0.0000   18.200   25.454   3.6254   2.1152   3.6254   2.1152 -0.000000 0.000000 
1 1 1    8    0   23 o   3.5838   1.3534   16.896   14.672   29.475   20.269   3.0496   21.266   4.4084   2.0601   2.7593   1.7558 -0.000000 0.000000 
1 1 1    8    0   24 o   2.8304   1.2649  -2.6503   15.624 -16.4091   20.158   18.051   24.726   2.0378   1.4144   3.6230   2.0973 -0.000000 0.000000 
1 1 1    8    0   25 o   4.3366   2.3737   33.486   29.451   0.0000   0.0000   33.486   29.451   4.3366   2.3737   4.3366   2.3737 -0.000000 0.000000 
1 1 1    8    0   26 o   2.7145   1.2447   2.6597   16.050   5.4851   21.169  -1.1606   24.615   2.7537   1.7520   2.6753   1.7686 -0.000000 0.000000 
1 1 1    8    0   27 f   3.5322   1.6244   14.309   26.586  -5.8073   53.935   20.765   30.556   3.4711   2.3854   3.5933   2.2056 -0.000000 0.000000 
1 1 1    8    0   28 o   7.5725   2.3182   82.110   30.684   0.0000   0.0000   82.110   30.684   7.5725   2.3182   7.5725   2.3182 -0.000000 0.000000 
1 1 1    8    1    0 o   95.774   4.6369  9584.66  878.310  9315.28  1241.94  9854.18  1242.30   94.348   6.6579   97.201   6.4557 -0.000000 0.000000 
1 1 1    8    1    1 o   44.045   1.7588  2010.45  132.855  1852.54  263.463  2064.29  153.848   42.749   3.0815   45.340   1.6966 -2.591396 3.517690 
1 1 1    8    1    2 o   47.334   0.9685  2250.84   90.162  2218.49  140.379  2273.55  117.632   47.033   1.4924   47.635   1.2347 -0.6017799 1.936926 
1 1 1    8    1    3 o   33.340   1.0007  1105.72   62.405  1137.60  110.541  1090.80   75.605   33.677   1.6412   33.003   1.1454 0.6744461 2.001364 
1 1 1    8    1    4 f   46.489   1.0156  2162.43   93.593  2206.92  142.821  2128.94  123.906   46.898   1.5227   46.079   1.3445 0.8188286 2.031293 
1 1 1    8    1    5 o   49.981   1.0883  2502.24  107.908  2548.64  164.021  2466.83  143.283   50.377   1.6279   49.584   1.4448 0.7928543 2.176629 
1 1 1    8    1    6 o   31.917   0.6812  1019.60   43.296  1015.00   58.506  1025.19   64.373   31.840   0.9188   31.995   1.0060 -0.1555424 1.362399 
1 1 1    8    1    7 o   36.354   0.8061  1320.77   57.404  1308.67   73.895  1339.18   91.160   36.150   1.0220   36.557   1.2468 -0.4065781 1.612189 
1 1 1    8    1    8 o   16.223   0.4667  264.281   15.084  250.984   21.967  276.145   20.749   15.835   0.6936   16.611   0.6246 -0.7762709 0.9333814 
1 1 1    8    1    9 o   15.233   0.4365  232.302   13.298  232.985   18.819  231.620   18.794   15.255   0.6168   15.210   0.6178 0.4477119E-01 0.8729990 
1 1 1    8    1   10 o   34.700   0.8059  1214.74   54.680  1224.68   70.461  1199.70   86.697   34.904   1.0094   34.496   1.2566 0.4073792 1.611785 
1 1 1    8    1   11 o   2.5074   0.7402   1.1915   6.2087   3.3284   8.0619  -1.9231   9.7331   2.5828   1.0323   2.4320   1.0612 0.1508031 1.480418 
1 1 1    8    1   12 o   15.459   0.5090  238.221   15.554  228.035   20.313  252.658   24.182   15.067   0.6741   15.850   0.7628 -0.7828045 1.017972 
1 1 1    8    1   13 o   5.9013   0.7339   37.336   8.0882   41.631   10.391   30.733   12.883   6.4213   0.8091   5.3812   1.2246 1.040097 1.467766 
1 1 1    8    1   14 o   5.8724   0.6266   35.933   7.0382   38.897   9.3592   32.074   10.678   6.2079   0.7538   5.5368   1.0011 0.6710615 1.253162 
1 1 1    8    1   15 o   4.0511   0.8960   17.320   8.2309   10.221   13.842   21.203   10.237   3.6401   1.3808   4.4621   1.1423 -0.8219664 1.792076 
1 1 1    8    1   16 o   5.9963   0.8549   39.133   9.4408   41.647   11.547   34.065   16.396   6.3937   0.9030   5.5988   1.4520 0.7949214 1.709891 
1 1 1    8    1   17 o   7.0939   0.6633   50.387   9.2757   57.322   14.704   45.804   11.954   7.4841   0.9824   6.7036   0.8916 0.7804608 1.326664 
1 1 1    8    1   18 o   5.7264   0.8820   37.879   9.4833   24.745   16.623   44.216   11.547   4.8585   1.5315   6.5944   0.8755 -1.735920 1.764092 
1 1 1    8    1   19 o   3.4969   0.9961   6.2850   10.917   12.025   13.439  -4.8550   18.721   3.7352   1.3717   3.2587   1.4448 0.4765067 1.992206 
1 1 1    8    1   20 o   4.1569   1.1320   12.631   14.184  -1.9000   21.466   23.892   18.897   3.5505   1.5618   4.7633   1.6390 -1.212838 2.263977 
1 1 1    8    1   21 o   6.7574   0.9633   47.525   13.354   17.573   17.601   88.160   20.501   4.3138   1.5720   9.2010   1.1140 -4.887197 1.926700 
1 1 1    8    1   22 o   4.0136   0.9201   12.052   10.375   31.012   14.505  -7.8084   14.846   5.3060   1.3605   2.7213   1.2393 2.584734 1.840278 
1 1 1    8    1   23 o   5.1197   1.0663   28.088   11.715   24.711   16.935   31.187   16.223   4.8665   1.5471   5.3729   1.4680 -0.5064073 2.132692 
1 1 1    8    1   24 o   6.8252   1.4809   55.495   20.988   34.450   45.813   61.086   23.611   6.2279   2.4697   7.4224   1.6347 -1.194581 2.961747 
1 1 1    8    1   25 o   4.8814   1.8663   27.211   25.414   27.211   25.414   0.0000   0.0000   4.8814   1.8663  ?   ?       ?      ? 
1 1 1    8    1   26 o   5.6605   1.2106   30.894   16.055   9.7346   19.895   70.393   27.183   3.8255   1.5862   7.4955   1.8294 -3.670060 2.421249 
1 1 1    8    1   27 o   4.0935   1.2517   12.389   18.267   12.339   30.570   12.418   22.782   4.2362   1.8636   3.9508   1.6715 0.2853708 2.503427 
1 1 1    8    1   28 o   4.2849   1.4229   3.0734   19.752  -0.0620   20.924   28.741   59.868   3.3587   1.5057   5.2111   2.4149 -1.852380 2.845873 
1 1 1    8    2    0 o   31.584   1.6991  1018.71  105.899  1023.57  149.603  1013.83  149.924   31.664   2.3938   31.505   2.4119 -0.000000 0.000000 
1 1 1    8    2    1 o   82.840   2.1298  6941.56  352.829  6857.62  494.395  7028.68  503.687   82.333   3.0024   83.347   3.0216 -1.014404 4.259642 
1 1 1    8    2    2 o   95.371   1.8612  9167.37  354.870  9145.83  494.947  9190.16  509.074   95.266   2.5977   95.477   2.6660 -0.2110443 3.722302 
1 1 1    8    2    3 o   49.885   1.1572  2481.08  115.048  2320.31  154.950  2678.60  171.748   48.097   1.6108   51.672   1.6619 -3.575222 2.314428 
1 1 1    8    2    4 f   58.145   1.1965  3392.86  136.166  3417.90  216.386  3376.44  175.203   58.294   1.8560   57.996   1.5105 0.2982483 2.392954 
1 1 1    8    2    5 o   50.810   1.1059  2597.66  111.865  2667.86  152.323  2515.47  164.816   51.567   1.4769   50.053   1.6464 1.514263 2.211781 
1 1 1    8    2    6 o   25.903   0.7555  674.322   38.969  701.413   53.371  643.388   57.031   26.464   1.0084   25.341   1.1253 1.122980 1.510958 
1 1 1    8    2    7 o   11.574   0.4780  133.622   10.984  130.762   14.599  137.352   16.674   11.432   0.6385   11.716   0.7116 -0.2837648 0.9560711 
1 1 1    8    2    8 o   14.133   0.4701  199.857   13.286  204.462   19.017  195.467   18.569   14.292   0.6653   13.974   0.6644 0.3178701 0.9402519 
1 1 1    8    2    9 o   14.988   0.4541  225.100   13.565  226.886   18.482  223.015   19.973   15.053   0.6139   14.923   0.6692 0.1307459 0.9081396 
1 1 1    8    2   10 o   10.051   0.4168  101.225   8.3783  103.201   11.908   99.287   11.791   10.149   0.5867   9.9541   0.5923 0.1945314 0.8336296 
1 1 1    8    2   11 o   15.712   0.4498  247.314   14.067  243.729   18.928  251.737   21.025   15.587   0.6072   15.836   0.6638 -0.2491503 0.8996049 
1 1 1    8    2   12 o   20.333   0.5850  419.129   22.539  407.997   38.348  425.004   27.859   20.101   0.9539   20.565   0.6773 -0.4640484 1.169903 
1 1 1    8    2   13 o   4.5408   0.8891   21.187   9.2181   7.5945   13.274   33.850   12.811   3.4247   1.3382   5.6568   1.1710 -2.232053 1.778160 
1 1 1    8    2   14 o   4.2914   0.8146   20.183   7.5236   10.625   11.676   26.968   9.8384   3.5201   1.2807   5.0628   1.0071 -1.542711 1.629230 
1 1 1    8    2   15 o   3.1497   0.9095   3.8647   9.0698   6.9850   13.516   1.3086   12.233   3.3914   1.3426   2.9081   1.2273 0.4833503 1.818977 
1 1 1    8    2   16 o   2.9161   0.8347   4.1012   7.4525   4.1499   9.6580   4.0296   11.717   2.8123   1.1278   3.0199   1.2309 -0.2075803 1.669394 
1 1 1    8    2   17 o   3.5699   0.8991   11.298   8.3889   16.236   11.264   5.1472   12.571   3.9696   1.2617   3.1702   1.2812 0.7993405 1.798158 
1 1 1    8    2   18 o   4.0529   1.1002   11.137   12.916   2.7747   18.158   19.700   18.375   3.5515   1.4968   4.5544   1.6128 -1.002851 2.200341 
1 1 1    8    2   19 o   4.2176   1.0312   16.667   11.301   24.922   14.564   4.1745   17.916   4.8349   1.4156   3.6004   1.5000 1.234542 2.062488 
1 1 1    8    2   20 o   4.4417   1.0364   20.881   10.820   24.504   14.405   16.190   16.391   4.7339   1.4135   4.1494   1.5162 0.5845351 2.072865 
1 1 1    8    2   21 o   4.5619   1.1475   20.986   13.662   5.8000   24.162   28.122   16.564   4.0711   1.7218   5.0526   1.5173 -0.9815845 2.294969 
1 1 1    8    2   22 o   4.5438   1.2889   10.376   20.200   30.291   24.411 -32.8755   35.975   5.3250   1.8611   3.7627   1.7837 1.562310 2.577852 
1 1 1    8    2   23 o   5.3813   1.4424   24.614   19.067   28.938   38.804   23.238   21.892   5.8474   2.2871   4.9151   1.7582 0.9323092 2.884810 
1 1 1    8    2   24 o   3.9263   1.0364   0.7356   14.333 -37.6432   21.797   29.969   19.024   2.6068   1.2728   5.2458   1.6360 -2.639041 2.072788 
1 1 1    8    2   25 o   4.7113   1.2798   22.680   14.839   19.589   16.875   33.221   31.161   4.2190   1.5389   5.2036   2.0453 -0.9845667 2.559615 
1 1 1    8    2   26 f   4.0815   1.0729   13.061   13.706 -10.7552   20.984   30.784   18.102   3.0927   1.4320   5.0703   1.5982 -1.977634 2.145860 
1 1 1    8    2   27 o   3.0105   0.9677 -10.2562   14.248   7.8395   17.415 -46.8907   24.780   3.4746   1.4653   2.5465   1.2646 0.9280820 1.935482 
1 1 1    8    2   28 o   6.5646   1.5449   59.061   21.869   86.990   41.441   48.281   25.746   7.2332   2.4279   5.8960   1.9111 1.337194 3.089783 
1 1 1    8    3    0 o   41.120   2.9542  1725.08  240.073  1725.08  240.073   0.0000   0.0000   41.120   2.9542   41.120   2.9542 -0.000000 0.000000 
1 1 1    8    3    1 o   60.551   1.8469  3745.73  219.810  4045.59  292.869  3358.91  332.631   63.415   2.3091   57.687   2.8831 5.727970 3.693800 
1 1 1    8    3    2 o   62.528   1.2680  3937.88  156.372  4008.88  205.793  3840.88  240.535   63.218   1.6276   61.839   1.9449 1.379578 2.536081 
1 1 1    8    3    3 o   89.898   2.0822  8269.37  366.454  7771.79  570.485  8618.91  478.146   87.438   3.2622   92.359   2.5885 -4.920631 4.164438 
1 1 1    8    3    4 o   7.4027   0.3867   54.660   5.6914   63.425   8.2928   46.856   7.8253   7.9622   0.5208   6.8433   0.5718 1.118888 0.7733681 
1 1 1    8    3    5 o   50.901   1.2128  2597.14  119.096  2584.53  149.680  2618.89  196.616   50.760   1.4744   51.041   1.9260 -0.2809868 2.425585 
1 1 1    8    3    6 o   51.095   1.0066  2620.75  102.599  2585.16  150.078  2651.98  140.580   50.763   1.4782   51.427   1.3668 -0.6637650 2.013265 
1 1 1    8    3    7 o   42.016   0.8177  1767.32   68.650  1803.05   99.650  1735.06   94.710   42.418   1.1746   41.613   1.1380 0.8047752 1.635459 
1 1 1    8    3    8 o   33.099   0.6958  1098.11   46.056  1109.35   65.525  1087.13   64.747   33.267   0.9848   32.932   0.9830 0.3346977 1.391505 
1 1 1    8    3    9 o   45.070   0.9307  2043.17   83.470  2023.78  112.302  2067.09  124.769   44.846   1.2521   45.294   1.3773 -0.4477196 1.861378 
1 1 1    8    3   10 o   12.913   0.4841  166.648   12.430  173.186   18.759  161.529   16.597   13.136   0.7140   12.690   0.6539 0.4460554 0.9682475 
1 1 1    8    3   11 o   14.112   0.4719  197.299   12.976  188.987   16.427  211.092   21.161   13.727   0.5984   14.497   0.7299 -0.7699614 0.9437875 
1 1 1    8    3   12 f   11.107   0.4593  124.566   10.108  119.257   15.184  128.791   13.546   10.889   0.6972   11.324   0.5981 -0.4355316 0.9186158 
1 1 1    8    3   13 o   7.4654   0.6552   56.982   9.6919   59.749   13.057   53.587   14.464   7.6778   0.8503   7.2530   0.9971 0.4248605 1.310416 
1 1 1    8    3   14 o   2.2053   0.6947  -2.8396   6.0040  -2.3558   7.5543  -3.6694   9.8930   2.0751   0.9190   2.3354   1.0419 -0.2602081 1.389332 
1 1 1    8    3   15 o   4.5345   0.9390   22.318   9.1659   16.273   14.762   26.111   11.693   4.1339   1.4471   4.9351   1.1970 -0.8011937 1.877977 
1 1 1    8    3   16 o   5.5781   0.7965   33.362   8.7942   50.504   12.647   17.314   12.237   7.0436   0.8978   4.1126   1.3159 2.930996 1.592983 
1 1 1    8    3   17 o   4.7686   0.9103   26.614   8.9422   14.164   16.561   31.738   10.624   4.0599   1.5167   5.4773   1.0069 -1.417390 1.820530 
1 1 1    8    3   18 o   3.9678   0.9806   9.6520   10.013   27.581   16.923  -0.0059   12.420   5.0861   1.5351   2.8494   1.2207 2.236695 1.961297 
1 1 1    8    3   19 o   5.5311   1.0855   32.862   11.870   32.125   21.278   33.194   14.303   5.5030   1.7325   5.5592   1.3082 -0.5624723E-01 2.170924 
1 1 1    8    3   20 o   3.0696   0.9531  -2.5979   11.268  -1.6231   15.888  -3.5846   15.985   3.1092   1.3563   3.0299   1.3396 0.7934666E-01 1.906284 
1 1 1    8    3   21 o   5.1539   1.4867   19.026   24.376   26.084   34.059   11.615   34.903   5.4146   2.1351   4.8932   2.0695 0.5214314 2.973448 
1 1 1    8    3   22 o   6.2688   1.4981   44.116   18.526   0.0000   0.0000   44.116   18.526  ?   ?    6.2688   1.4981      ?      ? 
1 1 1    8    3   23 f   3.7297   1.0056   6.6738   12.370   21.839   15.286 -22.0963   21.054   4.5632   1.4719   2.8962   1.3706 1.667020 2.011168 
1 1 1    8    3   24 o   6.5829   1.0400   23.450   14.853  -2.1649   16.905  110.172   31.105   3.1452   1.3847   10.021   1.5520 -6.875424 2.079985 
1 1 1    8    3   25 o   4.0124   1.1541   14.322   13.566   13.124   16.144   17.200   25.025   3.7352   1.4709   4.2897   1.7788 -0.5544236 2.308164 
1 1 1    8    3   26 o   5.5338   1.4979   35.324   22.840   21.455   28.818   58.752   37.454   4.6833   1.9220   6.3843   2.2980 -1.701070 2.995862 
1 1 1    8    3   27 f   4.3048   1.2447   19.530   18.260   30.554   19.837 -41.6357   46.727   4.8592   1.6788   3.7503   1.8380 1.108889 2.489335 
1 1 1    8    3   28 o   4.3263   1.2761   17.696   18.442   13.263   26.112   22.107   26.049   4.1422   1.7722   4.5105   1.8365 -0.3682723 2.552116 
1 1 1    8    4    0 f   29.058   1.5703  853.148   90.652  853.148   90.652   0.0000   0.0000   29.058   1.5703   29.058   1.5703 -0.000000 0.000000 
1 1 1    8    4    1 o   39.480   1.6957  1596.31  125.172  1643.50  153.360  1502.14  216.647   40.431   1.8966   38.530   2.8114 1.901585 3.391330 
1 1 1    8    4    2 o   24.227   0.6201  590.089   29.897  558.422   43.802  617.711   40.908   23.614   0.9275   24.840   0.8235 -1.225777 1.240276 
1 1 1    8    4    3 o   62.283   1.6128  3933.15  178.534  3868.00  341.184  3957.72  209.507   61.802   2.7603   62.765   1.6690 -0.9628372 3.225643 
1 1 1    8    4    4 o   21.873   0.6746  474.759   29.089  503.522   45.692  455.157   37.721   22.423   1.0189   21.323   0.8845 1.100224 1.349263 
1 1 1    8    4    5 o   31.582   0.7633  998.941   47.906  997.362   64.202  1000.92   71.959   31.557   1.0172   31.607   1.1383 -0.5016327E-01 1.526632 
1 1 1    8    4    6 o   41.435   0.8042  1719.83   66.644  1718.99   94.181  1720.67   94.318   41.425   1.1368   41.445   1.1379 -0.2016830E-01 1.608396 
1 1 1    8    4    7 o   34.717   0.7630  1210.36   52.859  1250.43   73.133  1166.52   76.489   35.323   1.0352   34.111   1.1212 1.212143 1.525998 
1 1 1    8    4    8 f   15.660   0.4624  246.234   14.434  256.573   19.903  234.762   20.964   16.009   0.6216   15.312   0.6846 0.6973953 0.9247106 
1 1 1    8    4    9 f   20.619   0.5064  425.657   20.871  442.850   30.126  409.790   28.941   21.019   0.7167   20.219   0.7157 0.7997189 1.012813 
1 1 1    8    4   10 o   24.123   0.5299  582.206   25.411  562.272   33.873  607.866   38.430   23.658   0.7159   24.588   0.7815 -0.9297237 1.059830 
1 1 1    8    4   11 o   27.069   0.5686  727.666   30.429  679.964   39.627  796.210   47.502   26.010   0.7618   28.129   0.8444 -2.119305 1.137202 
1 1 1    8    4   12 o   16.897   0.4830  285.983   16.044  280.543   20.763  294.045   25.275   16.707   0.6214   17.087   0.7396 -0.3795586 0.9659771 
1 1 1    8    4   13 o   5.4178   0.6160   30.464   6.4510   26.117   9.2430   34.593   9.0078   4.9866   0.9616   5.8490   0.7700 -0.8623648 1.231951 
1 1 1    8    4   14 o   4.7700   0.7962   25.146   7.7736   15.856   11.936   31.989   10.244   3.9506   1.3023   5.5894   0.9164 -1.638766 1.592393 
1 1 1    8    4   15 o   7.1781   0.5998   52.048   8.5495   55.757   13.045   49.254   11.320   7.3954   0.8819   6.9607   0.8131 0.4346542 1.199566 
1 1 1    8    4   16 o   9.9446   0.5150  100.662   10.063  103.571   13.175   96.589   15.590   10.130   0.6503   9.7595   0.7987 0.3702993 1.029977 
1 1 1    8    4   17 o   4.9036   0.8956   25.994   8.8942   22.195   12.483   29.911   12.675   4.5458   1.3048   5.2614   1.2271 -0.7155972 1.791133 
1 1 1    8    4   18 o   6.2195   0.8929   41.156   10.899   33.291   15.462   48.924   15.366   5.5421   1.3958   6.8969   1.1140 -1.354805 1.785831 
1 1 1    8    4   19 o   6.8719   0.8580   48.677   11.504   54.524   17.426   44.161   15.316   7.2881   1.1955   6.4556   1.2312 0.8325272 1.716094 
1 1 1    8    4   20 o   3.9235   1.0315   9.4648   11.896  -4.6825   16.808   23.665   16.839   3.0777   1.3665   4.7693   1.5455 -1.691625 2.063012 
1 1 1    8    4   21 o   3.8249   1.1091   1.9232   15.574   19.536   18.718 -37.6986   28.075   4.5142   1.6246   3.1356   1.5103 1.378601 2.218168 
1 1 1    8    4   22 o   4.4410   1.2796   12.426   17.861   8.8000   24.155   16.800   26.530   4.1951   1.7442   4.6870   1.8728 -0.4918823 2.559251 
1 1 1    8    4   23 f   4.0562   1.1118   10.587   13.045   2.2114   16.908   22.908   20.507   3.3596   1.4314   4.7528   1.7015 -1.393198 2.223517 
1 1 1    8    4   24 f   4.0596   1.2761   3.1555   17.852   1.4273   20.361   8.9000   37.122   3.4964   1.5300   4.6228   2.0428 -1.126329 2.552188 
1 1 1    8    4   25 o   4.1448   1.1835   11.134   18.468 -33.4661   30.867   36.004   23.049   3.1366   1.5278   5.1530   1.8080 -2.016348 2.367069 
1 1 1    8    4   26 o   4.3867   1.1482   21.086   13.779   12.426   19.642   29.476   19.333   3.8785   1.5887   4.8949   1.6582 -1.016360 2.296472 
1 1 1    8    4   27 f   3.8631   1.1793   10.614   16.705   14.126   22.901   6.6205   24.421   3.9801   1.6794   3.7461   1.6560 0.2339988 2.358584 
1 1 1    8    4   28 o   3.3731   1.0985  -9.5904   17.136   5.0466   25.940 -20.9230   22.825   3.8433   1.7025   2.9029   1.3886 0.9404149 2.196989 
1 1 1    8    5    0 o   9.9181   0.6580   97.811   12.568   83.578   16.085  120.120   20.137   9.0022   0.9150   10.834   0.9459 -0.000000 0.000000 
1 1 1    8    5    1 o   53.688   2.4319  2909.10  261.123  2909.10  261.123   0.0000   0.0000   53.688   2.4319  ?   ?       ?      ? 
1 1 1    8    5    2 o   38.159   1.0737  1464.61   74.301  1452.60  137.809  1469.53   88.222   38.021   1.8123   38.297   1.1518 -0.2759056 2.147312 
1 1 1    8    5    3 o   41.956   0.9191  1774.31   75.789  1820.42   99.156  1709.52  117.535   42.625   1.1631   41.287   1.4234 1.338440 1.838163 
1 1 1    8    5    4 o   36.306   1.0091  1322.03   73.254  1325.95  104.779  1318.27  102.452   36.357   1.4410   36.254   1.4130 0.1033440 2.018135 
1 1 1    8    5    5 o   45.644   1.3120  2107.01  107.008  2124.72  126.012  2061.23  202.629   46.038   1.3686   45.251   2.2389 0.7867050 2.624097 
1 1 1    8    5    6 o   34.344   0.7210  1179.56   49.303  1161.09   66.444  1202.20   73.547   34.047   0.9758   34.640   1.0616 -0.5923882 1.441906 
1 1 1    8    5    7 o   9.8401   0.4468   98.232   8.6511  106.134   11.551   88.134   13.056   10.298   0.5608   9.3822   0.6958 0.9158230 0.8936810 
1 1 1    8    5    8 o   36.396   0.8524  1333.08   61.943  1314.70   89.922  1349.69   85.450   36.150   1.2437   36.641   1.1660 -0.4910889 1.704847 
1 1 1    8    5    9 f   2.4070   0.6414   3.4068   4.4783   7.3331   6.2118  -0.8425   6.4622   2.7945   0.9400   2.0194   0.8730 0.7750669 1.282829 
1 1 1    8    5   10 o   18.355   0.8993  355.991   22.385  361.586   24.151  321.865   59.646   18.983   0.6361   17.728   1.6823 1.254673 1.798508 
1 1 1    8    5   11 o   14.732   0.4435  218.301   13.035  211.419   18.945  224.488   17.962   14.509   0.6529   14.956   0.6005 -0.4466934 0.8870541 
1 1 1    8    5   12 o   5.0696   0.8228   26.216   7.9939   22.603   10.106   32.255   13.067   4.6227   1.1076   5.5166   1.2170 -0.8939629 1.645538 
1 1 1    8    5   13 o   8.7923   0.4614   78.056   8.0333   64.593   11.206   92.288   11.522   8.0057   0.6999   9.5790   0.6014 -1.573308 0.9227985 
1 1 1    8    5   14 o   5.7386   0.6274   32.524   7.0817   39.070   11.340   28.340   9.0669   6.1951   0.9153   5.2820   0.8583 0.9131866 1.254742 
1 1 1    8    5   15 f   5.2727   0.7651   29.568   7.6808   27.314   12.537   30.922   9.7183   5.0359   1.2505   5.5094   0.8820 -0.4734411 1.530216 
1 1 1    8    5   16 f   5.3243   0.7624   29.499   7.7789   34.786   12.014   25.682   10.207   5.7340   1.0874   4.9145   1.0689 0.8194971 1.524816 
1 1 1    8    5   17 f   4.3140   1.4511   18.633   14.803   18.633   14.803   0.0000   0.0000   4.3140   1.4511  ?   ?       ?      ? 
1 1 1    8    5   18 f   4.4521   1.2922   21.102   12.183   0.0000   0.0000   21.102   12.183  ?   ?    4.4521   1.2922      ?      ? 
1 1 1    8    5   19 o   4.0290   0.9666   13.179   10.919   27.216   14.296  -6.4774   16.917   5.0346   1.3791   3.0233   1.3547 2.011346 1.933172 
1 1 1    8    5   20 f   4.2802   1.1781   9.1581   14.941   26.200   23.486  -2.4290   19.366   5.1495   1.8233   3.4110   1.4924 1.738448 2.356186 
1 1 1    8    5   21 o   3.7972   0.9660   12.450   9.6539   6.2653   13.923   18.177   13.397   3.3703   1.3532   4.2241   1.3791 -0.8538270 1.932091 
1 1 1    8    5   22 o   4.1114   1.1108   12.019   13.244   21.204   18.437   2.2291   19.035   4.6386   1.6176   3.5842   1.5227 1.054326 2.221567 
1 1 1    8    5   23 o   5.2325   1.2811   19.847   14.440   10.068   16.276   55.989   31.290   3.7137   1.4723   6.7514   2.0969 -3.037655 2.562172 
1 1 1    8    5   24 o   3.5914   1.0067   5.2722   13.115   22.669   16.044 -29.7714   22.771   4.4383   1.5106   2.7445   1.3312 1.693841 2.013395 
1 1 1    8    5   25 f   3.7602   1.0845   13.157   12.879   12.402   18.356   13.888   18.076   3.7262   1.5322   3.7942   1.5353 -0.6798387E-01 2.169021 
1 1 1    8    5   26 o   3.7820   1.7143   1.5000   27.990   1.5000   27.990   0.0000   0.0000   3.7820   1.7143  ?   ?       ?      ? 
1 1 1    8    5   27 o   4.2307   1.3245   15.181   19.974   16.330   41.026   14.824   22.868   4.4874   2.0500   3.9741   1.6776 0.5133095 2.648911 
1 1 1    8    6    0 o   40.257   1.7605  1684.17  128.299  1745.40  154.878  1550.27  229.042   41.601   1.8701   38.914   2.9832 -0.000000 0.000000 
1 1 1    8    6    1 o   13.021   0.7103  168.744   18.399  145.906   25.049  195.500   27.113   12.070   1.0377   13.972   0.9702 -1.902839 1.420617 
1 1 1    8    6    2 f   21.742   0.5758  475.523   24.562  460.831   38.365  485.729   31.974   21.454   0.8941   22.031   0.7257 -0.5764103 1.151531 
1 1 1    8    6    3 o   95.053   1.8820  9174.50  354.291  9503.91  474.433  8759.21  532.700   97.068   2.4438   93.039   2.8628 4.029289 3.764007 
1 1 1    8    6    4 f   22.526   0.5994  508.148   26.868  510.474   36.260  505.315   40.010   22.584   0.8028   22.467   0.8904 0.1166210 1.198857 
1 1 1    8    6    5 o  105.739   2.8984 11475.00  538.606 11445.94  627.395 11556.42  1050.23  106.195   2.9540  105.282   4.9877 0.9134216 5.796810 
1 1 1    8    6    6 o   9.9145   0.3971   98.357   7.8725  100.984   11.207   95.799   11.061   10.045   0.5578   9.7838   0.5653 0.2613602 0.7941808 
1 1 1    8    6    7 o   26.707   0.6413  714.751   34.241  734.641   49.306  696.221   47.588   27.066   0.9108   26.349   0.9030 0.7166023 1.282623 
1 1 1    8    6    8 f   16.425   0.4503  270.273   14.788  277.936   21.085  262.856   20.746   16.654   0.6330   16.196   0.6405 0.4584904 0.9005055 
1 1 1    8    6    9 o   18.324   0.4872  337.203   17.855  339.793   25.313  334.637   25.189   18.394   0.6881   18.254   0.6900 0.1403084 0.9744133 
1 1 1    8    6   10 o   9.7345   0.4386   95.295   8.4587   96.727   11.266   93.443   12.806   9.8209   0.5736   9.6481   0.6637 0.1728344 0.8771757 
1 1 1    8    6   11 o   3.9358   0.7263   16.327   6.0488   9.4622   8.7054   22.736   8.4107   3.2099   1.1120   4.6616   0.9347 -1.451712 1.452599 
1 1 1    8    6   12 f   6.4390   0.5404   41.104   6.8367   37.826   8.7478   46.246   10.958   6.1203   0.7147   6.7578   0.8108 -0.6375012 1.080809 
1 1 1    8    6   13 o   5.7433   0.7378   34.234   8.1936   44.123   12.082   25.814   11.149   6.5772   0.9185   4.9094   1.1548 1.667738 1.475542 
1 1 1    8    6   14 o   5.4430   0.7492   31.143   7.8470   34.506   11.587   28.295   10.665   5.7209   1.0514   5.1651   1.0677 0.5558538 1.498489 
1 1 1    8    6   15 o   5.4302   0.8880   29.967   8.8759   27.110   10.615   36.607   16.181   5.0489   1.0837   5.8116   1.4072 -0.7626548 1.776093 
1 1 1    8    6   16 o   2.8101   0.8634  -1.5569   9.0874   1.2320   12.699  -4.4835   13.009   2.9420   1.2465   2.6782   1.1949 0.2637875 1.726712 
1 1 1    8    6   17 o   5.3612   1.2321   30.464   13.885   22.245   29.836   32.736   15.688   5.2227   2.0158   5.4998   1.4173 -0.2771449 2.464189 
1 1 1    8    6   18 o   4.5547   1.0608   16.578   12.138   36.300   18.967   2.8984   15.796   5.7650   1.5924   3.3444   1.4021 2.420581 2.121684 
1 1 1    8    6   19 o   3.2509   0.9413   3.8017   10.097   10.846   14.153  -3.4985   14.408   3.6493   1.3934   2.8525   1.2660 0.7968102 1.882601 
1 1 1    8    6   20 o   7.2884   0.8867   52.791   12.259   71.164   20.924   43.189   15.127   8.2432   1.2692   6.3335   1.2386 1.909707 1.773382 
1 1 1    8    6   21 o   5.7365   1.5795   22.447   27.181   52.069   41.245  -0.2953   36.139   6.8307   2.4165   4.6424   2.0347 2.188295 3.159024 
1 1 1    8    6   22 f   5.3468   1.0449   30.565   11.513   32.537   17.093   28.929   15.575   5.4970   1.5089   5.1966   1.4458 0.3003883 2.089755 
1 1 1    8    6   23 f   4.4880   1.1001   19.250   12.648   8.8574   18.227   28.903   17.566   3.8327   1.5449   5.1434   1.5666 -1.310672 2.200222 
1 1 1    8    6   24 o   5.1731   1.0662   24.099   17.506 -42.4271   28.850   62.871   22.025   3.0037   1.4661   7.3426   1.5485 -4.338868 2.132486 
1 1 1    8    6   25 o   4.4230   1.1582   23.043   12.966   28.581   13.496 -43.4075   46.750   4.9490   1.3334   3.8971   1.8941 1.051874 2.316415 
1 1 1    8    6   26 o   3.5112   1.0794   1.2036   14.191 -10.4587   18.120   19.703   22.822   2.7817   1.3022   4.2407   1.7219 -1.458965 2.158870 
1 1 1    8    6   27 o   3.9201   1.1771   12.724   16.283   4.3937   22.494   21.895   23.601   3.5365   1.5750   4.3038   1.7497 -0.7673399 2.354162 
1 1 1    8    7    0 o   9.4199   0.9909   91.700   18.196   91.700   18.196   0.0000   0.0000   9.4199   0.9909   9.4199   0.9909 -0.000000 0.000000 
1 1 1    8    7    1 o   15.578   0.5971  242.845   18.598  250.742   26.521  235.205   26.087   15.827   0.8378   15.329   0.8509 0.4984226 1.194133 
1 1 1    8    7    2 o   32.175   0.9327  1051.53   54.459  1004.30   99.935  1071.48   64.950   31.638   1.5794   32.712   0.9928 -1.074202 1.865477 
1 1 1    8    7    3 o   19.952   0.6444  399.906   25.436  408.056   33.781  389.235   38.653   20.189   0.8366   19.714   0.9803 0.4750996 1.288773 
1 1 1    8    7    4 o   44.089   1.2356  1901.22   95.760  1843.72  110.682  2072.40  190.963   42.864   1.2911   45.314   2.1071 -2.450336 2.471167 
1 1 1    8    7    5 o   28.185   0.7493  791.629   39.346  782.871   47.529  810.703   70.140   27.954   0.8501   28.417   1.2341 -0.4633045 1.498585 
1 1 1    8    7    6 o   47.845   1.0585  2308.37  100.935  2289.98  148.711  2324.08  137.442   47.652   1.5604   48.038   1.4306 -0.3857307 2.116914 
1 1 1    8    7    7 o   24.648   0.6122  609.584   30.158  605.615   41.822  613.885   43.530   24.565   0.8512   24.730   0.8801 -0.1641369 1.224427 
1 1 1    8    7    8 o   2.5485   0.6321   5.3407   4.0565   8.1511   6.0633   3.0636   5.4578   2.8829   0.9267   2.2141   0.8600 0.6687710 1.264280 
1 1 1    8    7    9 o   11.255   0.4275  127.197   9.5672  128.313   12.886  125.826   14.281   11.312   0.5696   11.198   0.6377 0.1140079 0.8550016 
1 1 1    8    7   10 o   27.965   0.5419  787.121   30.305  788.563   43.043  785.704   42.675   27.990   0.7689   27.940   0.7637 0.4956436E-01 1.083722 
1 1 1    8    7   11 o   6.7559   0.6063   46.711   8.0264   35.968   11.322   57.565   11.381   5.9569   0.9503   7.5549   0.7532 -1.598010 1.212585 
1 1 1    8    7   12 o   19.051   0.4870  368.000   18.257  379.791   24.008  351.830   28.115   19.429   0.6178   18.673   0.7528 0.7563076 0.9739038 
1 1 1    8    7   13 o   2.5150   0.7043   3.6385   5.2613   3.6124   7.4542   3.6645   7.4271   2.5143   0.9965   2.5157   0.9954 -0.1362801E-02 1.408502 
1 1 1    8    7   14 f   8.0956   0.6395   68.044   9.5261   69.997   11.522   63.826   16.934   8.3162   0.6928   7.8750   1.0752 0.4412012 1.279022 
1 1 1    8    7   15 o   7.7883   0.5344   61.915   8.2265   72.365   11.604   51.357   11.664   8.4629   0.6856   7.1137   0.8198 1.349142 1.068726 
1 1 1    8    7   16 o   3.7329   0.9213   13.333   8.3437   12.016   13.516   14.144   10.606   3.7239   1.3743   3.7419   1.2273 -0.1801419E-01 1.842574 
1 1 1    8    7   17 o   3.2505   0.9791   1.5138   10.074   3.2000   19.406   0.8917   11.787   3.6721   1.5475   2.8290   1.1999 0.8430986 1.958197 
1 1 1    8    7   18 f   5.0203   0.9206   26.767   9.2742   29.041   13.992   24.986   12.386   5.2036   1.3372   4.8370   1.2657 0.3666039 1.841221 
1 1 1    8    7   19 o   5.6322   0.8992   30.331   10.395   54.881   17.001   15.673   13.137   7.2740   1.1686   3.9905   1.3668 3.283489 1.798311 
1 1 1    8    7   20 o   2.9443   0.9534  -9.4340   12.445  -5.3655   15.684 -16.3502   20.449   2.9064   1.3032   2.9822   1.3919 -0.7577276E-01 1.906758 
1 1 1    8    7   21 o   4.5997   1.1161   21.593   13.243   31.264   17.193   7.4843   20.767   5.2905   1.5349   3.9089   1.6206 1.381649 2.232129 
1 1 1    8    7   22 o   6.7361   1.8331   50.784   25.356   0.0000   0.0000   50.784   25.356  ?   ?    6.7361   1.8331      ?      ? 
1 1 1    8    7   23 o   5.9064   1.3722   37.866   18.311   39.900   30.137   36.675   23.055   6.0497   2.0702   5.7632   1.8016 0.2864609 2.744375 
1 1 1    8    7   24 f   4.5198   1.1702   22.395   15.359  -3.1000   27.494   33.961   18.518   3.7536   1.7004   5.2860   1.6081 -1.532349 2.340429 
1 1 1    8    7   25 o   4.8879   1.3001   21.980   17.032   10.214   21.080   44.104   28.907   3.9185   1.6294   5.8572   2.0264 -1.938792 2.600235 
1 1 1    8    7   26 f   4.0057   1.1529   14.853   15.010   3.7545   23.597   22.395   19.452   3.6487   1.6197   4.3626   1.6410 -0.7139578 2.305718 
1 1 1    8    7   27 o   3.9612   1.1276   15.377   13.949   8.9746   20.330   21.072   19.175   3.6683   1.5664   4.2541   1.6224 -0.5858135 2.255194 
1 1 1    8    8    0 o   16.093   0.9065  261.667   28.964  261.667   28.964   0.0000   0.0000   16.093   0.9065   16.093   0.9065 -0.000000 0.000000 
1 1 1    8    8    1 o   16.963   1.1398  287.907   38.444  335.153   56.383  246.861   52.553   18.261   1.5438   15.665   1.6774 2.595928 2.279662 
1 1 1    8    8    2 o   8.3452   0.4743   70.221   7.4620   68.184   12.833   71.261   9.1719   8.2516   0.7776   8.4387   0.5434 -0.1871691 0.9486837 
1 1 1    8    8    3 o   46.706   1.3142  2215.92  116.950  2148.90  196.503  2252.68  145.531   46.091   2.1317   47.321   1.5377 -1.229305 2.628411 
1 1 1    8    8    4 o   33.476   0.9862  1110.74   55.974  1096.49   63.809  1158.30  116.590   33.068   0.9648   33.885   1.7204 -0.8175507 1.972447 
1 1 1    8    8    5 o   25.848   0.8285  671.773   42.829  670.042   60.185  673.549   60.962   25.815   1.1657   25.881   1.1777 -0.6602097E-01 1.657082 
1 1 1    8    8    6 o   40.533   0.8676  1648.65   70.043  1731.33  104.853  1582.02   94.124   41.437   1.2652   39.629   1.1876 1.807449 1.735252 
1 1 1    8    8    7 o   33.960   0.6479  1156.18   43.598  1122.57   57.489  1201.67   66.885   33.397   0.8607   34.524   0.9687 -1.126923 1.295819 
1 1 1    8    8    8 f   39.385   0.7756  1570.20   59.804  1583.30   77.255  1550.61   94.469   39.633   0.9746   39.138   1.2069 0.4940643 1.551272 
1 1 1    8    8    9 o   23.878   0.5551  570.455   25.861  559.290   32.966  588.320   41.702   23.591   0.6987   24.165   0.8629 -0.5734043 1.110270 
1 1 1    8    8   10 o   9.1805   0.5590   84.125   10.130   79.934   13.164   90.210   15.862   8.9078   0.7389   9.4531   0.8390 -0.5452671 1.117968 
1 1 1    8    8   11 o   14.998   0.4739  225.577   13.821  221.642   17.528  232.046   22.474   14.840   0.5906   15.157   0.7414 -0.3165712 0.9478374 
1 1 1    8    8   12 o   11.527   0.4388  133.710   10.058  129.321   13.440  139.299   15.166   11.318   0.5937   11.736   0.6461 -0.4181986 0.8775084 
1 1 1    8    8   13 o   10.095   0.4882  103.308   9.8230   94.500   13.992  111.867   13.794   9.6636   0.7240   10.525   0.6553 -0.8618040 0.9764590 
1 1 1    8    8   14 o   5.3104   0.8616   30.800   8.7341   32.763   10.964   27.391   14.449   5.5770   1.0205   5.0437   1.3885 0.5333080 1.723197 
1 1 1    8    8   15 o   4.4637   0.9085   21.295   8.5222   20.173   12.946   22.152   11.321   4.3814   1.3468   4.5460   1.2198 -0.1646042 1.817091 
1 1 1    8    8   16 o   4.0322   0.9351   15.010   10.005   26.490   12.968  -1.8712   15.726   4.9640   1.2932   3.1005   1.3510 1.863520 1.870174 
1 1 1    8    8   17 o   3.9702   0.8893   16.063   9.5267 -10.3433   17.880   26.531   11.258   2.9639   1.3537   4.9766   1.1536 -2.012625 1.778584 
1 1 1    8    8   18 o   4.2568   0.9764   14.525   10.489   31.998   16.102   1.6464   13.824   5.4276   1.4541   3.0860   1.3036 2.341608 1.952883 
1 1 1    8    8   19 o   3.7497   1.0444   9.5357   11.297   7.0631   18.622   10.976   14.211   3.7946   1.5498   3.7048   1.4006 0.8982801E-01 2.088889 
1 1 1    8    8   20 o   3.7799   0.9753   9.2870   10.518   22.372   15.171  -2.8242   14.595   4.6248   1.4636   2.9350   1.2895 1.689791 1.950689 
1 1 1    8    8   21 o   5.0510   1.1071   27.498   11.679   25.042   22.091   28.451   13.759   4.9930   1.7683   5.1089   1.3326 -0.1159091 2.214213 
1 1 1    8    8   22 o   3.9463   1.1358   9.7642   14.125   13.039   18.752   5.4691   21.474   4.0512   1.5884   3.8413   1.6239 0.2099414 2.271572 
1 1 1    8    8   23 o   5.5058   1.3508   39.034   16.684   42.282   17.973   18.800   44.862   5.9478   1.5086   5.0638   2.2412 0.8840370 2.701663 
1 1 1    8    8   24 o   3.7368   1.1352   9.2212   15.236   9.5457   22.386   8.9413   20.795   3.7865   1.6309   3.6871   1.5796 0.9946561E-01 2.270400 
1 1 1    8    8   25 o   5.4377   1.6242   33.984   28.168   27.000   33.542   50.691   51.879   4.9669   2.0595   5.9086   2.5121 -0.9417119 3.248408 
1 1 1    8    8   26 o   5.4669   1.3603   39.178   17.285   32.287   20.668   55.209   31.524   4.9470   1.7134   5.9867   2.1132 -1.039761 2.720524 
1 1 1    8    8   27 f   4.4911   1.2831   15.645   20.317 -15.9561   30.227   41.689   27.441   3.4839   1.6467   5.4983   1.9683 -2.014452 2.566245 
1 1 1    8    9    1 o   27.439   0.7689  756.330   41.641  759.119   54.696  752.486   64.222   27.508   0.9942   27.370   1.1732 0.1376247 1.537791 
1 1 1    8    9    2 o   8.8100   0.4827   76.249   8.2924   84.289   13.576   71.465   10.473   9.1720   0.7401   8.4479   0.6199 0.7240620 0.9653821 
1 1 1    8    9    3 o   31.485   0.8257  999.272   50.692  985.840   80.971  1007.93   65.007   31.290   1.2939   31.679   1.0260 -0.3890457 1.651315 
1 1 1    8    9    4 o   16.014   0.6459  257.044   20.665  242.260   28.616  273.157   29.875   15.533   0.9211   16.495   0.9056 -0.9619436 1.291746 
1 1 1    8    9    5 o   29.755   0.8293  892.492   49.321  934.251   71.137  853.839   68.441   30.425   1.1691   29.084   1.1766 1.340528 1.658636 
1 1 1    8    9    6 o   8.2753   0.4641   68.356   7.6570   63.670   10.349   74.024   11.382   7.9641   0.6497   8.5866   0.6628 -0.6224971 0.9281156 
1 1 1    8    9    7 o   15.829   0.4219  251.091   13.350  258.482   19.242  244.233   18.536   16.053   0.5993   15.605   0.5939 0.4483080 0.8437732 
1 1 1    8    9    8 o   38.924   0.8871  1547.06   68.648  1447.68  100.569  1633.76   93.935   37.707   1.3335   40.140   1.1701 -2.432610 1.774111 
1 1 1    8    9    9 o   10.853   0.4347  118.649   9.3926  115.218   13.841  121.577   12.788   10.704   0.6465   11.002   0.5812 -0.2972498 0.8693373 
1 1 1    8    9   10 f   32.220   0.5685  1044.14   36.449  1119.37   54.973  985.120   48.690   33.237   0.8270   31.203   0.7802 2.034229 1.136956 
1 1 1    8    9   11 o   6.8979   0.5832   47.145   7.3795   45.546   8.7614   51.050   13.690   6.7192   0.6520   7.0766   0.9673 -0.3573899 1.166488 
1 1 1    8    9   12 f   15.033   0.4040  227.628   12.141  221.626   17.318  233.428   17.025   14.836   0.5836   15.230   0.5589 -0.3942194 0.8080958 
1 1 1    8    9   13 o   3.6723   0.8169   13.535   7.1161   6.2895   10.580   19.521   9.6160   3.0679   1.1958   4.2768   1.1133 -1.208971 1.633876 
1 1 1    8    9   14 f   11.326   0.4397  129.454   9.8903  150.204   14.234  110.085   13.752   12.210   0.5829   10.442   0.6585 1.767802 0.8794336 
1 1 1    8    9   15 o   7.2926   0.6508   54.403   9.3501   54.233   14.504   54.524   12.231   7.2687   0.9977   7.3164   0.8358 -0.4765177E-01 1.301566 
1 1 1    8    9   16 o   8.2796   0.6522   70.231   10.741   64.539   15.568   75.401   14.837   7.9478   0.9794   8.6114   0.8615 -0.6635847 1.304377 
1 1 1    8    9   17 o   5.7017   1.1118   34.452   10.565   31.694   27.366   34.935   11.453   5.6349   1.9704   5.7685   1.0305 -0.1336694 2.223619 
1 1 1    8    9   18 o   7.1266   1.2012   52.636   12.789   51.218   13.772   61.519   34.476   7.0496   0.9768   7.2036   2.1948 -0.1540160 2.402375 
1 1 1    8    9   19 o   7.1588   0.8385   53.286   11.649   45.975   15.264   63.481   18.026   6.5268   1.2140   7.7908   1.1569 -1.263985 1.676942 
1 1 1    8    9   20 o   3.8564   1.0646   10.798   11.858   13.649   17.552   8.4045   16.083   4.0654   1.5518   3.6473   1.4579 0.4181123 2.129229 
1 1 1    8    9   21 o   5.3408   1.2931   28.705   16.751   33.338   22.078   22.420   25.713   5.6101   1.7645   5.0715   1.8908 0.5386581 2.586266 
1 1 1    8    9   22 o   4.1127   1.1215   12.641   13.137   7.5896   17.846   18.618   19.410   3.7410   1.5213   4.4843   1.6482 -0.7432284 2.242981 
1 1 1    8    9   23 o   4.9776   1.2204   30.794   15.671   39.308   16.690 -32.5802   45.535   5.8282   1.4402   4.1270   1.9706 1.701135 2.440789 
1 1 1    8    9   24 o   3.1606   0.9808   1.2401   11.725   1.9245   15.109   0.2041   18.589   3.0659   1.3301   3.2552   1.4416 -0.1893337 1.961502 
1 1 1    8    9   25 f   4.3547   1.1447   22.992   13.497   27.489   18.395   17.747   19.864   4.6444   1.6159   4.0650   1.6218 0.5793118 2.289419 
1 1 1    8    9   26 o   5.1159   1.3127   39.531   22.800 -52.9551   53.312   60.235   25.223   3.7484   1.8603   6.4833   1.8527 -2.734937 2.625499 
1 1 1    8   10    0 o   11.657   1.0111  139.300   23.165  139.300   23.165   0.0000   0.0000   11.657   1.0111   11.657   1.0111 -0.000000 0.000000 
1 1 1    8   10    1 o   9.9046   0.7468   97.337   12.744   96.016   14.634  101.481   25.924   9.7832   0.7479   10.026   1.2928 -0.2428885 1.493588 
1 1 1    8   10    2 o   27.332   0.7819  756.571   42.513  804.573   58.457  702.683   61.937   28.270   1.0339   26.394   1.1733 1.875929 1.563839 
1 1 1    8   10    3 o   9.2314   0.4878   87.574   8.6377   93.741   11.007   77.690   13.935   9.6699   0.5692   8.7928   0.7924 0.8770561 0.9756330 
1 1 1    8   10    4 o   14.410   0.5783  208.904   16.666  209.770   23.669  208.052   23.471   14.440   0.8196   14.381   0.8160 0.5887985E-01 1.156576 
1 1 1    8   10    5 o   18.465   0.5708  342.565   20.270  343.757   33.670  341.888   25.386   18.476   0.9112   18.453   0.6878 0.2257919E-01 1.141666 
1 1 1    8   10    6 o   8.4186   0.5580   66.002   7.9568   81.400   17.227   61.827   8.9710   8.9857   0.9586   7.8516   0.5713 1.134018 1.115928 
1 1 1    8   10    7 o   22.346   0.5099  501.653   22.691  495.487   30.614  509.169   33.802   22.199   0.6895   22.492   0.7514 -0.2930641 1.019828 
1 1 1    8   10    8 o   12.909   0.4178  167.296   10.760  165.526   14.687  169.345   15.809   12.837   0.5721   12.981   0.6090 -0.1434183 0.8355102 
1 1 1    8   10    9 o   9.5057   0.8534  101.118   10.388   84.453   27.531  103.885   11.217   8.8490   1.6151   10.162   0.5519 -1.313330 1.706822 
1 1 1    8   10   10 o   12.791   0.6277  169.591   15.114  155.000   25.582  177.415   18.734   12.325   1.0378   13.257   0.7065 -0.9323664 1.255498 
1 1 1    8   10   11 o   11.773   0.5465  140.626   12.673  138.590   19.621  142.083   16.600   11.687   0.8395   11.859   0.6999 -0.1725435 1.092938 
1 1 1    8   10   12 o   4.2003   1.0247   18.810   8.5311   18.810   8.5311   0.0000   0.0000   4.2003   1.0247  ?   ?       ?      ? 
1 1 1    8   10   13 o   6.1865   0.6274   39.071   7.7231   34.695   10.942   43.416   10.903   5.8339   0.9378   6.5391   0.8336 -0.7052212 1.254744 
1 1 1    8   10   14 o   4.2771   0.9226   19.263   8.1463   17.816   15.274   19.838   9.6302   4.2532   1.4729   4.3010   1.1115 -0.4783821E-01 1.845270 
1 1 1    8   10   15 o   4.3497   0.8817   18.390   8.2438   11.262   10.631   29.141   13.056   3.4916   1.2277   5.2079   1.2658 -1.716282 1.763420 
1 1 1    8   10   16 o   3.2798   0.8522   9.0249   7.3792   7.0719   10.603   10.860   10.276   3.1315   1.2035   3.4280   1.2069 -0.2964818 1.704448 
1 1 1    8   10   17 o   6.7460   0.8008   49.612   9.9995   55.065   12.771   40.974   16.075   7.3467   0.8692   6.1452   1.3453 1.201567 1.601622 
1 1 1    8   10   18 o   8.3540   0.7424   70.376   11.935   76.456   20.127   67.079   14.822   8.6006   1.1701   8.1075   0.9141 0.4931526 1.484854 
1 1 1    8   10   19 o   8.7733   0.6844   79.808   11.607  105.342   16.690   55.893   16.152   10.179   0.8198   7.3673   1.0962 2.811918 1.368843 
1 1 1    8   10   20 o   4.6298   1.1781   18.760   15.160   1.6971   22.224   33.611   20.734   3.7682   1.6239   5.4914   1.7072 -1.723137 2.356185 
1 1 1    8   10   21 o   4.4044   1.1076   13.080   14.083  -7.2685   19.509   35.221   20.351   3.1995   1.4424   5.6093   1.6812 -2.409816 2.215214 
1 1 1    8   10   22 o   3.7266   1.0064   9.3259   10.927   20.221   16.246   0.3246   14.767   4.3977   1.5193   3.0556   1.3203 1.342118 2.012809 
1 1 1    8   10   23 o   4.3663   1.1818   13.442   15.443  -3.9974   19.842   40.238   24.595   3.1908   1.4451   5.5418   1.8703 -2.351002 2.363561 
1 1 1    8   10   24 o   5.1737   1.2786   29.464   16.781   16.075   22.058   47.858   25.855   4.2410   1.7030   6.1063   1.9077 -1.865261 2.557262 
1 1 1    8   10   25 o   5.3170   0.9736   29.517   13.463   67.991   19.892  -3.0056   18.289   7.5655   1.3649   3.0684   1.3887 4.497066 1.947150 
1 1 1    8   10   26 o   4.1676   1.2287   15.988   16.078   23.831   28.306   12.251   19.536   4.5548   1.8905   3.7805   1.5700 0.7742875 2.457412 
1 1 1    8   11    0 o   10.904   0.7861  121.059   16.940  121.059   16.940   0.0000   0.0000   10.904   0.7861   10.904   0.7861 -0.000000 0.000000 
1 1 1    8   11    1 o   29.468   0.6973  874.462   39.528  879.930   65.652  871.352   49.507   29.507   1.1125   29.429   0.8411 0.7779694E-01 1.394666 
1 1 1    8   11    2 o   11.445   0.6598  131.632   15.084  139.000   22.004  125.100   20.717   11.746   0.9366   11.144   0.9295 0.6021633 1.319566 
1 1 1    8   11    3 o   34.604   0.9841  1203.12   66.779  1286.90  106.847  1149.42   85.545   35.534   1.5034   33.673   1.2702 1.860893 1.968193 
1 1 1    8   11    4 o   13.138   0.7958  175.823   16.444  176.612   18.318  172.547   37.324   13.261   0.6907   13.015   1.4339 0.2458153 1.591533 
1 1 1    8   11    5 o   21.144   0.4790  449.191   20.252  458.605   28.837  440.029   28.449   21.362   0.6750   20.925   0.6798 0.4378605 0.9579582 
1 1 1    8   11    6 f   13.157   0.4199  173.973   11.024  175.206   15.115  172.571   16.112   13.209   0.5722   13.105   0.6148 0.1039753 0.8398289 
1 1 1    8   11    7 o   18.155   0.4830  333.263   17.383  342.443   23.279  321.695   26.133   18.448   0.6309   17.861   0.7316 0.5866451 0.9660612 
1 1 1    8   11    8 f   18.890   0.4434  358.021   16.707  342.455   22.659  376.561   24.730   18.444   0.6143   19.335   0.6395 -0.8912449 0.8867266 
1 1 1    8   11    9 o   12.664   0.4887  158.260   11.605  172.976   20.725  151.539   14.006   13.062   0.7934   12.266   0.5709 0.7955017 0.9774334 
1 1 1    8   11   10 o   11.389   0.4253  130.983   9.6328  127.484   14.288  133.899   13.043   11.244   0.6354   11.533   0.5654 -0.2894011 0.8505260 
1 1 1    8   11   11 o   2.4752   0.7098   2.7890   5.4228   2.7968   7.1227   2.7782   8.3638   2.3979   0.9660   2.5525   1.0401 -0.1545935 1.419525 
1 1 1    8   11   12 o   2.8189   1.1320   4.1001   9.7452   4.1001   9.7452   0.0000   0.0000   2.8189   1.1320  ?   ?       ?      ? 
1 1 1    8   11   13 o   3.5394   1.2168   12.031   10.415   0.0000   0.0000   12.031   10.415  ?   ?    3.5394   1.2168      ?      ? 
1 1 1    8   11   14 o   9.1329   0.5571   85.256   9.8243   81.866   15.964   87.322   12.464   8.9682   0.8900   9.2976   0.6703 -0.3294535 1.114194 
1 1 1    8   11   15 o   8.5449   0.7012   74.685   11.683   54.371   15.941   98.261   17.173   7.2680   1.0967   9.8217   0.8742 -2.553673 1.402486 
1 1 1    8   11   16 o   7.2628   0.7574   55.679   10.325   49.910   16.441   59.436   13.268   6.8693   1.2424   7.6562   0.8665 -0.7868228 1.514716 
1 1 1    8   11   17 o   3.7357   0.9526   11.905   8.9295   9.1151   11.340   16.458   14.487   3.3502   1.2544   4.1212   1.4341 -0.7710397 1.905254 
1 1 1    8   11   18 o   5.1520   1.0532   28.381   10.909   32.467   19.322   26.469   13.216   5.3947   1.6430   4.9094   1.3182 0.4852757 2.106488 
1 1 1    8   11   19 o   5.7019   0.9994   36.170   12.059   53.336   17.001   18.786   17.109   7.0298   1.2553   4.3740   1.5554 2.655788 1.998741 
1 1 1    8   11   20 o   7.6574   1.3279   57.318   19.552   40.303   23.666   93.902   34.701   6.0982   1.8097   9.2165   1.9437 -3.118302 2.655770 
1 1 1    8   11   21 o   3.7712   1.6707  -3.7000   24.986  -3.7000   24.986   0.0000   0.0000   3.7712   1.6707  ?   ?       ?      ? 
1 1 1    8   11   22 o   4.6584   1.2149   23.662   14.923   26.147   19.309   19.976   23.515   4.7864   1.6562   4.5303   1.7780 0.2560787 2.429847 
1 1 1    8   11   23 o   4.5288   1.2436   25.501   17.573   35.349   19.189 -25.6901   43.749   5.2005   1.6461   3.8572   1.8646 1.343221 2.487299 
1 1 1    8   11   24 o   3.9557   1.2856  -0.3005   22.722  -1.2213   28.937   1.1802   36.696   3.7635   1.7202   4.1480   1.9111 -0.3845448 2.571226 
1 1 1    8   11   25 o   3.4005   1.1162  -6.7467   18.176 -12.1516   24.922  -0.6061   26.565   3.1988   1.5068   3.6022   1.6471 -0.4034421 2.232358 
1 1 1    8   11   26 f   4.3787   1.3396   14.304   17.408   25.503   41.341   11.890   19.193   4.9589   2.1747   3.7986   1.5649 1.160301 2.679240 
1 1 1    8   12    0 o   8.7362   1.0589   83.468   16.870   83.370   23.799   83.567   23.916   8.7325   1.4940   8.7400   1.5011 -0.000000 0.000000 
1 1 1    8   12    1 f   7.5483   0.4798   57.033   7.0392   58.210   11.440   56.315   8.9299   7.6065   0.7520   7.4901   0.5961 0.1164336 0.9595957 
1 1 1    8   12    2 o   9.9384   0.5457   97.424   9.8189  104.200   18.592   94.803   11.563   10.160   0.9150   9.7172   0.5950 0.4424095 1.091419 
1 1 1    8   12    3 o   9.8070   0.4503   94.966   8.7533  112.548   13.433   81.992   11.539   10.582   0.6347   9.0319   0.6388 1.550302 0.9005277 
1 1 1    8   12    4 o   9.5367   0.6817   92.262   12.967   84.900   18.409   99.511   18.267   9.1532   1.0056   9.9201   0.9207 -0.7669439 1.363434 
1 1 1    8   12    5 o   15.074   0.4094  228.371   12.296  227.938   16.661  228.890   18.221   15.062   0.5531   15.087   0.6039 -0.2460098E-01 0.8188727 
1 1 1    8   12    6 o   5.5074   0.5943   32.786   5.7431   27.358   10.159   35.335   6.9625   5.0903   1.0331   5.9245   0.5876 -0.8341513 1.188563 
1 1 1    8   12    7 o   10.805   0.4413  118.070   9.2862  114.890   14.835  120.120   11.908   10.677   0.6947   10.934   0.5445 -0.2566538 0.8826836 
1 1 1    8   12    8 f   5.4965   0.5400   30.702   5.9225   30.824   8.6853   30.595   8.0970   5.5037   0.7890   5.4892   0.7375 0.1448870E-01 1.080065 
1 1 1    8   12    9 o   8.3066   0.6148   74.655   8.9096   80.567   10.576   60.200   16.537   8.9442   0.5912   7.6689   1.0782 1.275352 1.229655 
1 1 1    8   12   10 f   14.016   0.4452  196.041   12.304  185.193   15.936  212.055   19.362   13.550   0.5881   14.481   0.6685 -0.9312973 0.8903379 
1 1 1    8   12   11 o   8.1744   0.6317   69.015   10.074   62.781   15.668   73.409   13.153   7.8371   0.9996   8.5118   0.7727 -0.6746683 1.263402 
1 1 1    8   12   12 o   7.9835   0.4984   64.793   7.9217   59.277   11.387   69.966   11.028   7.6473   0.7445   8.3198   0.6627 -0.6725607 0.9967457 
1 1 1    8   12   13 o   9.8499   0.4883   98.368   9.5763  101.344   13.061   94.908   14.083   10.017   0.6519   9.6824   0.7272 0.3349543 0.9766483 
1 1 1    8   12   14 o   7.5802   0.6718   60.435   9.8619   72.462   13.414   46.285   14.549   8.4497   0.7937   6.7107   1.0840 1.739068 1.343542 
1 1 1    8   12   15 o   5.0710   0.8475   27.690   9.6729   7.2794   14.202   45.349   13.210   3.4718   1.3756   6.6702   0.9903 -3.198354 1.694996 
1 1 1    8   12   16 o   6.5882   0.9387   46.451   10.889   48.320   20.953   45.760   12.745   6.5239   1.6146   6.6525   0.9579 -0.1286092 1.877336 
1 1 1    8   12   17 o   4.3802   1.0865   16.983   12.020   9.0340   15.852   27.737   18.438   3.6798   1.4548   5.0806   1.6142 -1.400765 2.173042 
1 1 1    8   12   18 o   4.6942   0.9887   24.403   12.540   39.529   14.545 -19.4000   24.752   6.0759   1.2389   3.3125   1.5411 2.763417 1.977360 
1 1 1    8   12   19 o   5.1043   1.0489   28.237   11.485   22.723   16.332   33.632   16.154   4.6666   1.5226   5.5419   1.4432 -0.8752804 2.097890 
1 1 1    8   12   20 o   4.6145   1.0518   21.806   12.668   36.366   16.536   1.1247   19.708   5.6970   1.4482   3.5320   1.5257 2.164941 2.103565 
1 1 1    8   12   21 o   6.0120   1.1005   40.868   13.808   26.205   18.640   58.699   20.555   4.8454   1.6283   7.1786   1.4809 -2.333209 2.200982 
1 1 1    8   12   22 o   4.7381   1.3413   24.612   19.719   32.281   25.880   13.997   30.447   5.0822   1.8966   4.3939   1.8972 0.6883097 2.682570 
1 1 1    8   12   23 o   5.7998   1.2315   41.128   17.310   16.341   25.253   63.098   23.774   4.3932   1.8007   7.2064   1.6804 -2.813226 2.462980 
1 1 1    8   12   24 o   4.3169   1.3047   15.261   21.595 -59.2546   52.992   30.099   23.647   3.7947   1.8782   4.8390   1.8115 -1.044271 2.609456 
1 1 1    8   12   25 o   6.2333   1.8941   56.041   25.700   0.0000   0.0000   56.041   25.700  ?   ?    6.2333   1.8941      ?      ? 
1 1 1    8   13    0 o   7.6968   0.8208   62.341   10.241   60.905   11.937   66.342   19.929   7.6638   0.7987   7.7297   1.4342 -0.000000 0.000000 
1 1 1    8   13    1 o   23.930   0.6140  581.406   26.598  575.600   49.388  583.778   31.566   23.783   1.0383   24.077   0.6555 -0.2943459 1.227945 
1 1 1    8   13    2 o   7.1809   0.5137   51.865   7.3255   50.485   9.7415   53.662   11.113   7.0748   0.6885   7.2870   0.7625 -0.2121825 1.027349 
1 1 1    8   13    3 o   19.013   0.5612  366.491   21.187  371.101   28.421  360.724   31.787   19.162   0.7416   18.863   0.8426 0.2987385 1.122434 
1 1 1    8   13    4 o   25.780   1.0605  706.500   40.996  715.623   45.229  664.498   97.052   26.585   0.8506   24.975   1.9430 1.610426 2.121045 
1 1 1    8   13    5 o   6.3051   0.5554   40.479   6.9229   33.550   9.8098   47.354   9.7713   5.7577   0.8519   6.8526   0.7130 -1.094931 1.110867 
1 1 1    8   13    6 o   17.828   0.4304  320.017   15.310  308.214   20.814  333.928   22.597   17.475   0.5956   18.182   0.6214 -0.7069397 0.8607285 
1 1 1    8   13    7 o   9.7216   0.4155   95.203   8.0615   95.099   11.038   95.322   11.802   9.7183   0.5679   9.7250   0.6068 -0.6641388E-02 0.8310704 
1 1 1    8   13    8 f   10.694   0.4345  115.495   9.2778  123.299   13.132  107.716   13.110   11.058   0.5938   10.329   0.6346 0.7284679 0.8690655 
1 1 1    8   13    9 o   26.211   0.4483  693.455   23.501  698.998   33.512  688.092   32.966   26.313   0.6368   26.109   0.6313 0.2039528 0.8966949 
1 1 1    8   13   10 f   7.1528   0.9163   57.822   9.9301   47.738   22.296   60.318   11.091   6.5831   1.6860   7.7226   0.7181 -1.139509 1.832564 
1 1 1    8   13   11 f   16.204   0.4199  264.402   13.582  256.367   18.540  273.708   19.952   15.942   0.5815   16.466   0.6058 -0.5242748 0.8397421 
1 1 1    8   13   12 o   3.8152   0.9852   12.744   9.6058   12.896   12.229   12.500   15.522   3.7267   1.3161   3.9036   1.4664 -0.1768572 1.970376 
1 1 1    8   13   13 o   5.4209   0.8391   32.035   8.5051   34.252   10.338   27.394   14.960   5.7991   0.8914   5.0427   1.4220 0.7564330 1.678239 
1 1 1    8   13   14 o   14.294   0.5138  207.943   13.811  202.442   23.854  210.717   16.940   14.124   0.8445   14.465   0.5856 -0.3408232 1.027609 
1 1 1    8   13   15 o   13.698   0.5436  196.059   13.669  180.151   24.253  203.465   16.548   13.220   0.9173   14.176   0.5837 -0.9557877 1.087201 
1 1 1    8   13   16 o   12.080   0.4946  146.379   11.892  162.485   17.930  133.729   15.890   12.666   0.7078   11.494   0.6912 1.172026 0.9892929 
1 1 1    8   13   17 o   7.7053   0.9084   60.626   13.999   0.0000   0.0000   60.626   13.999  ?   ?    7.7053   0.9084      ?      ? 
1 1 1    8   13   18 o   3.4509   1.1442 -21.5936   19.155 -14.5676   31.102 -25.8870   24.313   3.8455   1.7671   3.0563   1.4540 0.7891371 2.288404 
1 1 1    8   13   19 o   5.0877   1.0149   30.117   11.372   38.439   13.722   11.869   20.320   6.0025   1.1851   4.1730   1.6480 1.829525 2.029883 
1 1 1    8   13   20 o   4.0544   1.2403   3.5250   14.509   3.3172   15.941   4.5278   35.021   3.3671   1.4099   4.7417   2.0410 -1.374551 2.480663 
1 1 1    8   13   21 o   5.0242   1.3062   26.274   17.923   12.771   24.737   41.200   26.006   4.2625   1.7681   5.7860   1.9230 -1.523498 2.612307 
1 1 1    8   13   22 o   4.4794   1.2152   23.025   15.709   29.925   20.679   13.610   24.156   4.8720   1.7123   4.0868   1.7247 0.7851305 2.430329 
1 1 1    8   13   23 o   4.6260   1.3091   24.247   19.300   8.5000   28.445   37.679   26.272   4.0209   1.7819   5.2311   1.9184 -1.210176 2.618263 
1 1 1    8   13   24 o   3.8920   1.2237   7.5874   17.743   15.300   32.125   4.2019   21.284   4.2923   1.8983   3.4916   1.5447 0.8006661 2.447385 
1 1 1    8   13   25 o   6.0437   1.3411   49.963   18.025   49.854   24.549   50.090   26.552   6.0751   1.8523   6.0122   1.9399 0.6290102E-01 2.682261 
1 1 1    8   14    1 o   15.371   0.4403  238.944   13.349  231.615   20.478  244.359   17.603   15.155   0.6756   15.586   0.5647 -0.4309607 0.8805203 
1 1 1    8   14    2 o   11.840   0.5996  141.739   14.040  146.200   21.663  138.508   18.436   11.987   0.9036   11.692   0.7884 0.2957048 1.199197 
1 1 1    8   14    3 o   13.649   0.6080  192.406   16.339  208.074   21.891  172.700   24.551   14.312   0.7648   12.986   0.9453 1.326360 1.215920 
1 1 1    8   14    4 o   15.969   0.6390  268.664   18.021  278.882   21.276  242.717   33.904   16.609   0.6405   15.330   1.1058 1.278640 1.277908 
1 1 1    8   14    5 o   11.165   0.3831  125.424   8.5490  124.477   12.288  126.312   11.901   11.122   0.5524   11.207   0.5310 -0.8434582E-01 0.7662324 
1 1 1    8   14    6 o   17.115   0.4594  295.810   15.611  296.064   23.524  295.610   20.869   17.111   0.6874   17.119   0.6096 -0.7047653E-02 0.9187195 
1 1 1    8   14    7 f   12.450   0.4442  157.893   10.795  149.655   16.992  163.466   13.977   12.161   0.6987   12.738   0.5486 -0.5776815 0.8883177 
1 1 1    8   14    8 o   7.4145   0.6391   51.681   8.7536   45.582   10.304   67.500   16.595   6.7074   0.7681   8.1217   1.0216 -1.414299 1.278152 
1 1 1    8   14    9 f   9.0414   0.5203   82.655   9.3007   83.293   14.290   82.186   12.251   9.0636   0.7883   9.0192   0.6791 0.4442596E-01 1.040516 
1 1 1    8   14   10 o   19.543   0.4646  385.839   18.139  371.887   24.949  401.483   26.417   19.171   0.6507   19.915   0.6633 -0.7436771 0.9291618 
1 1 1    8   14   11 o   4.7350   0.6716   24.506   6.1599   15.612   9.1388   31.911   8.3389   3.8555   1.1192   5.6145   0.7426 -1.759053 1.343166 
1 1 1    8   14   12 f   19.116   0.4231  369.886   16.057  356.078   23.939  381.178   21.649   18.779   0.6374   19.452   0.5565 -0.6727886 0.8461003 
1 1 1    8   14   13 o   11.707   0.4779  139.865   11.033  127.318   16.591  149.811   14.772   11.220   0.7393   12.194   0.6057 -0.9732437 0.9557672 
1 1 1    8   14   14 o   14.516   0.5086  214.398   14.499  215.541   22.785  213.620   18.795   14.524   0.7844   14.508   0.6477 0.1562881E-01 1.017261 
1 1 1    8   14   15 o   11.477   0.4848  133.452   11.109  126.670   15.884  139.944   15.542   11.187   0.7100   11.768   0.6604 -0.5811062 0.9696017 
1 1 1    8   14   16 o   4.7517   1.0141   26.227   11.729  -0.8000   22.542   36.260   13.734   3.7116   1.6174   5.7918   1.2240 -2.080177 2.028280 
1 1 1    8   14   17 o   8.2025   0.6367   69.780   10.338   59.314   14.745   79.901   14.499   7.5730   0.9735   8.8319   0.8208 -1.258895 1.273397 
1 1 1    8   14   18 o   4.8802   1.0691   23.769   11.764   15.721   15.791   33.807   17.634   4.1626   1.4928   5.5978   1.5310 -1.435205 2.138299 
1 1 1    8   14   19 f   5.0468   1.0439   26.955   14.127  -7.7654   22.570   49.320   18.114   3.4236   1.5467   6.6701   1.4023 -3.246484 2.087792 
1 1 1    8   14   20 o   3.7963   1.0292   7.8729   13.764 -29.9428   23.480   27.670   16.989   2.7887   1.3524   4.8040   1.5519 -2.015302 2.058476 
1 1 1    8   14   21 o   4.7694   1.2334   28.404   17.818  -2.0258   29.793   45.350   22.232   3.7513   1.7259   5.7874   1.7624 -2.036147 2.466747 
1 1 1    8   14   22 o   4.9268   2.2521   8.4649   49.608   8.4649   49.608   0.0000   0.0000   4.9268   2.2521  ?   ?       ?      ? 
1 1 1    8   14   23 o   3.7402   1.0568   3.3947   14.505 -26.4884   21.148   29.944   19.933   2.6362   1.2796   4.8441   1.6824 -2.207924 2.113693 
1 1 1    8   14   24 o   3.1278   1.0441 -11.0939   15.192  -6.2880   28.519 -12.9980   17.951   3.5630   1.6565   2.6926   1.2715 0.8704579 2.088263 
1 1 1    8   15    0 o   36.139   1.3168  1360.70   77.284  1359.80   87.334  1363.94  165.937   36.549   1.1977   35.728   2.3454 -0.000000 0.000000 
1 1 1    8   15    1 f   11.298   0.7287  126.283   12.062  136.817   30.604  124.345   13.125   11.485   1.3324   11.110   0.5907 0.3744574 1.457406 
1 1 1    8   15    2 o   22.825   0.4778  529.143   20.852  516.535   34.827  536.188   26.035   22.577   0.7713   23.074   0.5642 -0.4962101 0.9555898 
1 1 1    8   15    3 o   24.259   0.7069  601.851   34.267  631.900   49.642  574.500   47.360   24.837   0.9994   23.682   0.9999 1.155237 1.413708 
1 1 1    8   15    4 o   18.353   0.6742  346.973   23.618  352.951   29.480  336.259   39.467   18.640   0.7908   18.067   1.0922 0.5734158 1.348452 
1 1 1    8   15    5 o   14.362   0.4358  209.078   12.195  203.538   19.445  212.669   15.657   14.189   0.6852   14.534   0.5386 -0.3449478 0.8715574 
1 1 1    8   15    6 o   19.323   0.4992  373.730   18.056  388.272   31.979  366.924   21.878   19.560   0.8175   19.086   0.5731 0.4740696 0.9983806 
1 1 1    8   15    7 o   22.090   0.4395  492.337   19.405  485.901   27.819  498.435   27.080   21.945   0.6338   22.234   0.6090 -0.2887993 0.8789769 
1 1 1    8   15    8 o   15.088   0.4277  229.488   12.894  244.347   18.597  215.731   17.893   15.560   0.5976   14.617   0.6121 0.9427757 0.8554291 
1 1 1    8   15    9 o   13.862   0.4979  188.628   13.015  177.626   15.749  212.325   23.114   13.268   0.5935   14.455   0.7995 -1.186133 0.9957378 
1 1 1    8   15   10 o   9.8952   0.4508   99.144   8.8866  106.667   12.395   91.189   12.747   10.287   0.6025   9.5030   0.6707 0.7844963 0.9015395 
1 1 1    8   15   11 f   8.0350   0.5120   63.935   8.1358   76.788   12.664   54.902   10.616   8.7069   0.7273   7.3631   0.7209 1.343830 1.024019 
1 1 1    8   15   12 o   5.8712   0.6774   35.075   7.9476   35.161   11.479   34.995   11.015   5.8762   0.9767   5.8663   0.9388 0.9916782E-02 1.354758 
1 1 1    8   15   13 o   4.2927   0.9487   19.686   8.8414   19.154   14.734   19.986   11.052   4.2940   1.4477   4.2915   1.2264 0.2512932E-02 1.897329 
1 1 1    8   15   14 o   4.4862   0.9986   18.852   10.472   32.006   16.071   9.1457   13.805   5.4240   1.4525   3.5484   1.3707 1.875627 1.997128 
1 1 1    8   15   15 o   7.3587   0.8242   65.845   10.447   89.762   13.583   31.215   16.345   9.3973   0.7227   5.3201   1.4814 4.077199 1.648303 
1 1 1    8   15   16 o   7.7309   0.6785   61.668   10.445   61.820   14.144   61.486   15.492   7.7528   0.9122   7.7091   1.0048 0.4372931E-01 1.357081 
1 1 1    8   15   17 o   4.1200   0.9728   16.618   9.3966   14.675   12.753   18.926   13.898   3.9172   1.3465   4.3228   1.4043 -0.4056330 1.945563 
1 1 1    8   15   18 o   4.1822   1.2333   9.6355   17.137   14.564   21.818   1.7000   27.687   4.2858   1.7029   4.0786   1.7844 0.2071619 2.466571 
1 1 1    8   15   19 o   6.0630   1.4542   47.021   20.115   34.057   43.307   50.587   22.713   5.6563   2.3423   6.4696   1.7242 -0.8133416 2.908444 
1 1 1    8   15   20 o   4.7332   1.3505   23.874   20.255   32.295   25.129   8.2558   34.222   5.0987   1.8752   4.3676   1.9441 0.7310824 2.701062 
1 1 1    8   15   21 o   4.8485   1.1899   26.557   14.362   35.441   20.898   18.605   19.772   5.3966   1.7189   4.3004   1.6457 1.096200 2.379710 
1 1 1    8   15   22 f   3.8758   1.2920   0.7308   17.935   0.8859   52.204   0.7100   19.097   4.5085   2.1406   3.2430   1.4472 1.265530 2.583935 
1 1 1    8   15   23 o   4.2398   1.0737   14.446   14.892 -19.6484   21.857   43.981   20.344   2.7956   1.3430   5.6841   1.6756 -2.888501 2.147341 
1 1 1    8   15   24 o   7.8470   1.3048   59.522   17.566   40.040   19.614  138.502   39.491   5.6033   1.6434   10.091   2.0272 -4.487438 2.609630 
1 1 1    8   16    0 o   9.2087   1.0281  100.322   14.851  114.300   18.296   73.330   25.424   10.538   0.8824   7.8800   1.8573 -0.000000 0.000000 
1 1 1    8   16    1 o   28.483   0.6002  831.543   32.559  799.974   54.581  848.983   40.568   27.987   0.9751   28.978   0.7000 -0.9915943 1.200341 
1 1 1    8   16    2 o   12.661   0.6545  163.278   16.563  171.200   23.687  155.700   23.168   12.964   0.9135   12.358   0.9374 0.6067696 1.308921 
1 1 1    8   16    3 o   20.758   0.5520  436.715   22.907  436.067   32.856  437.328   31.955   20.739   0.7921   20.777   0.7690 -0.3814697E-01 1.104007 
1 1 1    8   16    4 o   20.449   0.6626  426.620   27.074  417.900   38.914  434.800   37.692   20.236   0.9615   20.662   0.9121 -0.4258976 1.325275 
1 1 1    8   16    5 o   29.643   0.4793  888.141   28.409  883.671   40.505  892.469   39.857   29.566   0.6850   29.719   0.6706 -0.1534939 0.9585721 
1 1 1    8   16    6 o   9.3540   0.5460   92.469   9.7187   75.098   15.450  103.844   12.502   8.5705   0.9013   10.137   0.6166 -1.566906 1.092090 
1 1 1    8   16    7 o   24.707   0.4475  616.744   22.100  619.394   30.799  613.930   31.731   24.766   0.6218   24.648   0.6437 0.1181030 0.8949645 
1 1 1    8   16    8 o   25.653   0.4429  663.979   22.715  650.972   32.381  676.583   31.874   25.402   0.6374   25.904   0.6152 -0.5026569 0.8858657 
1 1 1    8   16    9 o   5.6948   0.7492   34.671   7.7880   36.203   9.5362   31.605   13.495   5.9723   0.7984   5.4173   1.2680 0.5550108 1.498392 
1 1 1    8   16   10 o   9.6679   0.4953   92.061   9.4417   79.934   12.179  110.332   14.948   8.8930   0.6847   10.443   0.7157 -1.549841 0.9905123 
1 1 1    8   16   11 f   9.1704   0.5388   84.558   9.8498   94.698   14.509   75.889   13.415   9.6792   0.7495   8.6617   0.7744 1.017520 1.077680 
1 1 1    8   16   12 o   15.107   0.6424  252.817   15.528  203.255   32.458  267.529   17.683   13.939   1.1643   16.275   0.5433 -2.335997 1.284806 
1 1 1    8   16   13 o   3.3679   0.8175   9.2475   7.8070  -5.9380   12.693   18.487   9.9012   2.5729   1.1614   4.1628   1.1508 -1.589906 1.634968 
1 1 1    8   16   14 o   4.8285   1.0689   19.256   11.320   9.5562   13.538   41.800   20.639   3.5402   1.3601   6.1167   1.6494 -2.576531 2.137846 
1 1 1    8   16   15 o   6.2504   0.7584   40.811   9.2474   46.286   13.800   36.349   12.458   6.6812   1.0328   5.8196   1.1109 0.8615937 1.516778 
1 1 1    8   16   16 o   7.3391   0.8199   55.759   11.663   46.582   15.967   66.259   17.078   6.6253   1.2508   8.0528   1.0604 -1.427514 1.639808 
1 1 1    8   16   17 o   3.4612   0.9419   5.5004   9.8874  -4.8734   13.114   19.167   15.052   2.6386   1.1867   4.2837   1.4631 -1.645106 1.883853 
1 1 1    8   16   18 o   5.3753   1.0880   32.605   12.459   26.174   17.700   38.921   17.540   4.8817   1.5848   5.8690   1.4913 -0.9873543 2.176086 
1 1 1    8   16   19 o   3.0168   1.0117 -20.4055   16.419 -17.2964   23.179 -23.5365   23.260   3.0907   1.4550   2.9429   1.4061 0.1477885 2.023416 
1 1 1    8   16   20 o   4.5195   1.2700   20.908   16.936   21.900   26.728   20.243   21.891   4.6301   1.8692   4.4090   1.7197 0.2211094 2.539944 
1 1 1    8   16   21 o   3.3517   1.4683   3.5211   18.800   0.0000   0.0000   3.5211   18.800  ?   ?    3.3517   1.4683      ?      ? 
1 1 1    8   16   22 o   5.8925   1.2242   47.998   17.899   74.049   24.446   17.896   26.278   7.5429   1.6650   4.2420   1.7950 3.300913 2.448320 
1 1 1    8   16   23 f   4.8452   1.5013   22.107   23.108   35.435   53.947   19.112   25.573   5.3326   2.4019   4.3578   1.8019 0.9747596 3.002614 
1 1 1    8   17    0 o   11.270   0.9404  131.100   20.857  131.100   20.857   0.0000   0.0000   11.270   0.9404   11.270   0.9404 -0.000000 0.000000 
1 1 1    8   17    1 o   6.5494   0.6780   46.785   7.4867   39.900   14.129   49.473   8.8278   6.1027   1.2004   6.9961   0.6309 -0.8933892 1.356090 
1 1 1    8   17    2 o   24.725   0.5386  621.632   26.012  619.377   41.431  623.099   33.420   24.645   0.8405   24.805   0.6737 -0.1598740 1.077172 
1 1 1    8   17    3 f   6.2653   0.6391   40.154   8.0063   40.769   11.272   39.528   11.374   6.3154   0.8924   6.2152   0.9150 0.1002588 1.278150 
1 1 1    8   17    4 o   38.790   0.9260  1537.15   71.840  1537.15   71.840   0.0000   0.0000   38.790   0.9260  ?   ?       ?      ? 
1 1 1    8   17    5 o   31.666   0.4980  1023.16   30.348  978.605   49.668  1049.70   38.336   31.060   0.7995   32.271   0.5940 -1.211138 0.9960215 
1 1 1    8   17    6 o   24.990   0.5551  617.194   25.181  670.500   47.591  596.469   29.675   25.655   0.9275   24.324   0.6100 1.330601 1.110123 
1 1 1    8   17    7 o   32.643   0.5300  1082.77   33.531  1067.36   54.371  1092.22   42.596   32.400   0.8391   32.885   0.6476 -0.4849434 1.059935 
1 1 1    8   17    8 o   9.9259   0.5474  102.679   9.9167   92.852   17.715  107.164   11.967   9.5404   0.9284   10.312   0.5803 -0.7711267 1.094877 
1 1 1    8   17    9 o   6.2908   0.8234   37.843   9.3217   31.594   11.036   53.400   17.413   5.4789   1.0453   7.1026   1.2726 -1.623720 1.646854 
1 1 1    8   17   10 o   15.686   0.4861  245.246   14.413  236.017   17.559  264.312   25.238   15.278   0.5746   16.093   0.7841 -0.8140888 0.9721491 
1 1 1    8   17   11 o   13.077   0.4212  172.433   11.003  184.031   15.726  161.309   15.402   13.511   0.5820   12.644   0.6090 0.8663988 0.8423946 
1 1 1    8   17   12 o   7.8682   0.9631   72.041   11.950   56.500   24.726   76.776   13.650   7.0568   1.7583   8.6796   0.7863 -1.622707 1.926154 
1 1 1    8   17   13 o   3.3332   0.9460   4.3861   9.8045   12.294   14.896  -1.6586   13.023   3.8448   1.4380   2.8217   1.2295 1.023123 1.891955 
1 1 1    8   17   14 o   8.3143   0.6205   73.107   9.9490   52.813   14.348   91.901   13.807   7.1347   1.0055   9.4939   0.7272 -2.359171 1.240905 
1 1 1    8   17   15 o   4.3643   0.9515   19.900   9.3625   24.735   12.433   13.566   14.229   4.8139   1.2722   3.9146   1.4154 0.8992715 1.903093 
1 1 1    8   17   16 o   4.9885   0.9788   29.912   10.789   38.522   13.231   12.821   18.642   5.9520   1.1531   4.0250   1.5820 1.927020 1.957626 
1 1 1    8   17   17 o   5.6951   0.9875   36.038   11.130   35.423   16.557   36.545   15.034   5.6331   1.4582   5.7572   1.3321 -0.1240826 1.975061 
1 1 1    8   17   18 o   5.8688   1.1493   37.051   14.608   19.700   18.620   64.829   23.560   4.3556   1.6120   7.3820   1.6385 -3.026443 2.298511 
1 1 1    8   17   19 f   6.3621   1.1115   49.497   13.932   60.278   21.821   42.078   18.102   6.9203   1.6073   5.8039   1.5357 1.116380 2.223028 
1 1 1    8   17   20 o   4.8655   1.4137   22.037   16.775   44.687   44.153   18.216   18.135   5.6060   2.3468   4.1251   1.5767 1.480918 2.827314 
1 1 1    8   17   21 o   5.0903   1.2867   35.096   16.846   27.992   26.713   39.787   21.707   4.7357   1.8834   5.4450   1.7537 -0.7093158 2.573478 
1 1 1    8   17   22 o   5.2574   1.4007   38.582   20.428   48.675   28.922   28.535   28.858   5.7469   2.0246   4.7680   1.9362 0.9789567 2.801381 
1 1 1    8   18    0 o   7.9056   1.0909   66.700   16.313   66.700   16.313   0.0000   0.0000   7.9056   1.0909   7.9056   1.0909 -0.000000 0.000000 
1 1 1    8   18    1 o   20.843   0.4861  442.388   19.375  426.682   32.244  451.264   24.239   20.519   0.7857   21.168   0.5726 -0.6487579 0.9722075 
1 1 1    8   18    2 o   20.685   0.5434  426.678   21.125  453.200   37.311  414.165   25.628   21.108   0.8838   20.262   0.6324 0.8458099 1.086773 
1 1 1    8   18    3 f   18.405   0.6339  344.644   23.318  354.500   33.710  335.600   32.290   18.655   0.9035   18.156   0.8892 0.4988804 1.267716 
1 1 1    8   18    4 o   25.171   0.5539  641.592   27.783  627.226   37.558  658.952   41.288   24.874   0.7550   25.468   0.8106 -0.5948677 1.107711 
1 1 1    8   18    5 o   7.6405   0.5131   58.964   7.8280   61.744   11.469   56.540   10.711   7.8075   0.7345   7.4735   0.7166 0.3340111 1.026134 
1 1 1    8   18    6 o   18.823   0.5674  369.034   19.592  333.500   34.684  385.685   23.742   18.084   0.9589   19.562   0.6068 -1.477306 1.134823 
1 1 1    8   18    7 o   28.082   0.4179  798.716   23.281  746.878   34.512  842.003   31.537   27.227   0.6338   28.937   0.5449 -1.710003 0.8358287 
1 1 1    8   18    8 f   7.8135   0.5282   62.084   8.2471   64.197   11.983   60.183   11.368   7.9381   0.7547   7.6888   0.7393 0.2493024 1.056483 
1 1 1    8   18    9 o   20.077   0.4476  406.721   17.512  404.424   22.358  410.368   28.170   20.027   0.5582   20.127   0.6998 -0.9929085E-01 0.8951629 
1 1 1    8   18   10 o   16.155   0.4104  263.072   13.254  252.821   18.459  273.983   19.043   15.830   0.5830   16.480   0.5778 -0.6505203 0.8208251 
1 1 1    8   18   11 o   6.4186   0.8505   47.365   10.072   32.226   16.221   56.866   12.850   5.3898   1.4659   7.4473   0.8627 -2.057497 1.700958 
1 1 1    8   18   12 o   9.4091   0.6548   89.181   11.956   62.663   15.949  123.196   18.063   7.8129   1.0207   11.005   0.8207 -3.192366 1.309696 
1 1 1    8   18   13 o   4.7620   1.0339   24.858   10.712   26.229   13.751   22.741   17.085   4.8821   1.3586   4.6419   1.5589 0.2402349 2.067828 
1 1 1    8   18   14 o   6.4791   0.9226   40.871   11.493   60.593   19.338   30.102   14.290   7.6651   1.2614   5.2930   1.3466 2.372098 1.845162 
1 1 1    8   18   15 o   5.1911   1.0165   31.560   13.711   52.064   17.054  -5.9214   23.058   6.8813   1.2865   3.5009   1.5742 3.380346 2.032981 
1 1 1    8   18   16 f   4.5722   0.9761   20.031   10.799   5.2143   14.471   38.652   16.223   3.2874   1.3571   5.8570   1.4033 -2.569597 1.952147 
1 1 1    8   18   17 o   4.7000   1.0644   25.848   11.551   18.007   18.986   30.457   14.555   4.2603   1.6169   5.1396   1.3848 -0.8792920 2.128852 
1 1 1    8   18   18 o   4.6183   1.3098   25.294   18.475   28.876   23.663   19.700   29.569   4.7749   1.8068   4.4617   1.8967 0.3132277 2.619588 
1 1 1    8   18   19 o   4.5223   1.2182   22.512   15.811   12.144   23.534   31.041   21.346   4.0467   1.7047   4.9978   1.7407 -0.9511056 2.436390 
1 1 1    8   18   20 o   6.0669   1.7886   49.585   23.180   49.585   23.180   0.0000   0.0000   6.0669   1.7886  ?   ?       ?      ? 
1 1 1    8   18   21 o   6.2365   1.6567   56.397   23.292  103.154   54.652   46.020   25.747   6.8612   2.7049   5.6118   1.9136 1.249342 3.313338 
1 1 1    8   19    0 o   7.2875   1.0524   60.061   13.090   59.600   16.554   60.830   21.386   7.3901   1.2200   7.1850   1.7152 -0.000000 0.000000 
1 1 1    8   19    1 o   26.768   0.5512  725.375   29.492  691.444   41.407  760.310   42.015   26.128   0.7924   27.409   0.7664 -1.281473 1.102413 
1 1 1    8   19    2 o   9.6135   0.7759   93.503   14.918   0.0000   0.0000   93.503   14.918  ?   ?    9.6135   0.7759      ?      ? 
1 1 1    8   19    3 o   15.165   0.6218  231.610   18.858   0.0000   0.0000  231.610   18.858  ?   ?    15.165   0.6218      ?      ? 
1 1 1    8   19    4 o   8.2851   0.8908   73.614   12.678   67.818   23.787   75.914   14.984   7.9226   1.5567   8.6477   0.8664 -0.7251039 1.781556 
1 1 1    8   19    5 o   18.372   0.4607  342.503   16.814  337.072   25.181  346.872   22.586   18.226   0.6908   18.519   0.6098 -0.2926788 0.9214520 
1 1 1    8   19    6 o   8.1338   0.5841   65.569   9.3445   55.242   11.988   81.557   14.917   7.3464   0.8159   8.9211   0.8360 -1.574764 1.168199 
1 1 1    8   19    7 o   17.291   0.5402  302.712   18.652  310.157   27.270  296.167   25.569   17.486   0.7798   17.096   0.7478 0.3891449 1.080376 
1 1 1    8   19    8 o   18.485   0.3979  344.509   14.706  338.846   20.534  350.473   21.072   18.329   0.5601   18.640   0.5652 -0.3103638 0.7957765 
1 1 1    8   19    9 o   9.9262   0.5717  102.063   11.050  107.120   14.318   94.618   17.374   10.263   0.6976   9.5900   0.9058 0.6725903 1.143324 
1 1 1    8   19   10 o   12.062   0.8551  140.099   14.088  136.417   15.076  165.460   39.565   11.623   0.6486   12.501   1.5825 -0.8784304 1.710236 
1 1 1    8   19   11 o   2.7549   0.8364   0.0921   8.2911   1.9216   11.976  -1.5920   11.490   2.8824   1.2153   2.6275   1.1496 0.2548468 1.672819 
1 1 1    8   19   12 o   5.0041   0.9211   26.660   10.286   42.500   14.333   9.8402   14.770   6.3310   1.1753   3.6772   1.4185 2.653775 1.842162 
1 1 1    8   19   13 o   5.4696   1.3624   21.947   18.412   6.9000   22.230   54.825   32.860   4.0315   1.6745   6.9076   2.1494 -2.876072 2.724728 
1 1 1    8   19   14 o   5.8288   1.0134   37.363   11.564   36.241   14.939   39.041   18.264   5.7473   1.3266   5.9102   1.5324 -0.1628451 2.026800 
1 1 1    8   19   15 o   3.7421   0.8939   10.097   10.120 -12.3153   15.042   28.632   13.679   2.5123   1.1794   4.9720   1.3437 -2.459664 1.787829 
1 1 1    8   19   16 o   4.8734   1.1094   28.214   12.138   25.567   20.276   29.693   15.154   4.7197   1.6917   5.0271   1.4359 -0.3073845 2.218884 
1 1 1    8   19   17 o   5.0497   1.3737   30.840   16.428   32.200   17.482   20.572   48.041   5.0981   1.5647   5.0013   2.2583 0.9677601E-01 2.747406 
1 1 1    8   19   18 o   4.9235   1.2624   27.143   14.761   22.230   17.411   39.700   27.836   4.3859   1.5681   5.4610   1.9789 -1.075094 2.524824 
1 1 1    8   19   19 o   4.0814   1.1934   15.631   15.816   16.858   20.947   14.003   24.123   4.0918   1.6538   4.0710   1.7210 0.2082062E-01 2.386835 
1 1 1    8   19   20 o   3.5998   1.1446  -5.9959   18.853 -35.6000   27.062   21.923   26.281   2.8382   1.3926   4.3614   1.8169 -1.523180 2.289166 
1 1 1    8   19   21 o   5.0736   1.3953   31.619   20.072   43.120   31.617   23.854   25.979   5.5418   2.0906   4.6055   1.8486 0.9363327 2.790687 
1 1 1    8   20    1 f   22.399   0.7028  510.531   29.896  532.923   51.426  499.100   36.743   22.673   1.1341   22.124   0.8304 0.5490112 1.405582 
1 1 1    8   20    2 o   17.801   0.4852  321.541   16.766  317.567   27.106  324.004   21.338   17.685   0.7663   17.917   0.5955 -0.2320728 0.9704881 
1 1 1    8   20    3 f   20.415   0.4557  421.290   16.843  419.901   31.335  421.854   19.973   20.349   0.7700   20.481   0.4876 -0.1326294 0.9113594 
1 1 1    8   20    4 o   13.781   0.8384  206.596   18.906  177.665   39.050  215.454   21.608   12.980   1.5042   14.582   0.7409 -1.601885 1.676741 
1 1 1    8   20    5 o   11.826   0.6386  141.434   15.104   0.0000   0.0000  141.434   15.104  ?   ?    11.826   0.6386      ?      ? 
1 1 1    8   20    6 f   35.055   0.4898  1266.81   31.912  1199.89   55.886  1299.19   38.872   34.247   0.8159   35.862   0.5420 -1.615524 0.9795296 
1 1 1    8   20    7 o   14.388   0.5173  212.441   14.303  202.099   23.440  218.577   18.054   14.073   0.8328   14.703   0.6139 -0.6297264 1.034634 
1 1 1    8   20    8 o   30.421   0.3873  934.783   23.495  873.435   33.710  992.738   32.765   29.437   0.5726   31.404   0.5217 -1.967136 0.7745770 
1 1 1    8   20    9 o   9.9600   0.5617  106.296   10.447   85.932   17.232  118.129   13.136   9.1234   0.9444   10.796   0.6084 -1.673018 1.123377 
1 1 1    8   20   10 o   11.792   0.5285  142.374   12.315  118.389   17.517  165.817   17.318   10.786   0.8120   12.799   0.6766 -2.012952 1.056939 
1 1 1    8   20   11 o   18.697   0.4330  353.188   16.151  332.756   23.194  372.422   22.504   18.165   0.6384   19.230   0.5851 -1.065132 0.8660204 
1 1 1    8   20   12 o   10.876   0.5528  121.213   11.941  123.492   18.044  119.437   15.928   10.951   0.8238   10.801   0.7373 0.1502428 1.105601 
1 1 1    8   20   13 f   7.2402   0.8910   57.257   12.225   40.422   17.644   72.799   16.953   6.0654   1.4699   8.4150   1.0073 -2.349643 1.781929 
1 1 1    8   20   14 o   10.988   0.5309  125.461   11.604  110.489   16.350  140.655   16.471   10.303   0.7934   11.673   0.7055 -1.369745 1.061717 
1 1 1    8   20   15 o   4.0691   1.1537   15.669   14.136   18.709   21.824   13.472   18.555   4.2682   1.7008   3.8699   1.5592 0.3983204 2.307337 
1 1 1    8   20   16 f   4.8452   1.5289   12.523   30.142   17.127   40.177   6.5948   45.588   4.8985   2.1462   4.7920   2.1782 0.1064968 3.057858 
1 1 1    8   20   17 o   5.4464   1.0054   28.166   14.713  -8.6885   19.675   74.916   22.159   2.9944   1.3865   7.8984   1.4564 -4.903959 2.010889 
1 1 1    8   20   18 o   3.8475   1.1820   8.7771   16.914   7.0199   24.934   10.275   23.021   3.8279   1.6836   3.8671   1.6595 -0.3916693E-01 2.363976 
1 1 1    8   20   19 o   6.0268   1.3284   51.954   18.083   39.736   24.630   66.241   26.634   5.2587   1.8666   6.7948   1.8907 -1.536048 2.656898 
1 1 1    8   20   20 o   5.4047   1.3253   39.661   18.621   50.894   24.004   22.685   29.510   6.1771   1.8198   4.6324   1.9271 1.544720 2.650602 
1 1 1    8   21    0 o   8.3907   1.6961   81.204   25.212   0.0000   0.0000   81.204   25.212   8.3907   1.6961   8.3907   1.6961 -0.000000 0.000000 
1 1 1    8   21    1 o   16.852   0.5829  293.432   19.308  273.000   29.566  308.624   25.495   16.295   0.9072   17.409   0.7323 -1.113964 1.165871 
1 1 1    8   21    2 o   24.979   0.4107  629.448   19.324  634.275   33.566  627.055   23.634   25.006   0.6712   24.952   0.4736 0.5384636E-01 0.8214355 
1 1 1    8   21    3 o   36.198   0.4515  1328.08   28.669  1317.76   56.024  1331.74   33.369   36.006   0.7780   36.389   0.4585 -0.3831673 0.9030374 
1 1 1    8   21    4 o   17.296   0.5288  308.806   16.574  289.300   30.270  317.158   19.807   16.848   0.8983   17.744   0.5582 -0.8950825 1.057573 
1 1 1    8   21    5 f   33.594   0.5089  1177.24   31.478  1053.30   55.192  1236.99   38.322   32.151   0.8583   35.036   0.5469 -2.885132 1.017747 
1 1 1    8   21    6 o   24.968   0.5015  649.250   23.756  583.112   39.352  687.176   29.799   23.869   0.8243   26.067   0.5716 -2.198103 1.003094 
1 1 1    8   21    7 o   20.975   0.4215  448.521   17.564  403.651   25.385  489.730   24.327   19.943   0.6364   22.007   0.5527 -2.063425 0.8429421 
1 1 1    8   21    8 o   23.136   0.6038  547.555   27.693  501.100   40.815  587.184   37.698   22.193   0.9196   24.080   0.7827 -1.887629 1.207598 
1 1 1    8   21    9 o   29.560   0.4114  882.048   24.233  792.621   34.142  972.825   34.399   28.037   0.6089   31.084   0.5533 -3.046410 0.8227482 
1 1 1    8   21   10 o   10.056   0.5586  105.566   11.027   88.101   16.200  120.643   15.052   9.2374   0.8769   10.874   0.6921 -1.636869 1.117113 
1 1 1    8   21   11 o   5.3708   1.2183   30.588   15.501   41.765   21.220   17.800   22.698   6.1276   1.6809   4.6141   1.7639 1.513522 2.436548 
1 1 1    8   21   12 o   4.9094   1.3320   25.893   19.901   40.900   25.595   2.9529   31.646   5.6592   1.9080   4.1596   1.8591 1.499570 2.664006 
1 1 1    8   21   13 o   4.4359   1.1829   18.214   14.814   7.5229   20.259   30.500   21.718   3.7683   1.5843   5.1035   1.7570 -1.335153 2.365786 
1 1 1    8   21   14 o   6.6667   1.2317   35.021   16.673  131.699   36.478   9.4916   18.745   9.7417   1.9404   3.5918   1.5177 6.149905 2.463475 
1 1 1    8   21   15 o   4.2742   1.7570   14.704   24.129   0.0000   0.0000   14.704   24.129  ?   ?    4.2742   1.7570      ?      ? 
1 1 1    8   21   16 o   5.6189   1.1454   42.779   13.494   34.741   24.696   46.200   16.111   5.0434   1.8583   6.1944   1.3395 -1.151013 2.290765 
1 1 1    8   21   17 o   4.3343   1.3560   13.815   17.943   26.379   45.878   11.546   19.496   4.9217   2.2160   3.7468   1.5632 1.174910 2.711925 
1 1 1    8   21   18 o   5.3493   1.4066   39.819   23.078   6.2157   34.698   66.476   30.904   4.1199   1.8833   6.5786   2.0898 -2.458734 2.813179 
1 1 1    8   22    0 o   14.354   0.8384  197.237   21.508  174.900   25.017  260.543   42.115   13.004   0.9745   15.704   1.3647 -0.000000 0.000000 
1 1 1    8   22    1 o   23.105   0.5989  547.749   27.660  570.600   39.945  526.700   38.338   23.567   0.8475   22.643   0.8466 0.9241028 1.197865 
1 1 1    8   22    2 o   15.863   0.8456  259.100   21.740  275.308   47.945  254.906   24.391   15.934   1.5045   15.791   0.7723 0.1427746 1.691122 
1 1 1    8   22    3 o   26.279   0.4474  705.653   20.764  687.099   39.937  712.527   24.308   25.958   0.7693   26.601   0.4569 -0.6428318 0.8947237 
1 1 1    8   22    4 o   24.635   0.4969  638.401   20.405  570.000   41.757  659.859   23.387   23.649   0.8828   25.622   0.4564 -1.973248 0.9938330 
1 1 1    8   22    5 o   33.628   0.4877  1163.93   30.746  1073.13   52.641  1210.94   37.879   32.556   0.8085   34.700   0.5458 -2.143677 0.9754553 
1 1 1    8   22    6 o   11.355   0.4948  131.274   11.110  122.680   16.684  138.122   14.893   11.008   0.7578   11.702   0.6363 -0.6933184 0.9895278 
1 1 1    8   22    7 o   31.496   0.4092  1007.77   25.653  920.193   36.904  1089.66   35.684   30.145   0.6121   32.847   0.5432 -2.702164 0.8183832 
1 1 1    8   22    8 f   14.116   0.5021  207.817   13.819  178.894   21.093  229.568   18.292   13.198   0.7991   15.034   0.6083 -1.836122 1.004292 
1 1 1    8   22    9 o   33.449   0.4005  1126.35   26.740  1033.19   37.036  1227.79   38.648   32.001   0.5787   34.897   0.5537 -2.896667 0.8009310 
1 1 1    8   22   10 o   15.493   0.4350  244.587   13.433  223.301   18.175  270.216   19.943   14.755   0.6159   16.232   0.6143 -1.477175 0.8699042 
1 1 1    8   22   11 o   9.0710   0.5803   85.315   10.516   82.921   14.464   87.999   15.315   8.9410   0.8089   9.2010   0.8323 -0.2600393 1.160572 
1 1 1    8   22   12 o   6.2742   0.9598   46.585   11.652   52.424   17.503   41.939   15.614   6.6273   1.3659   5.9210   1.3487 0.7062840 1.919567 
1 1 1    8   22   13 o   3.5717   1.0302   8.8193   11.943   15.262   14.349  -5.7074   21.547   3.8557   1.4172   3.2877   1.4956 0.5680416 2.060354 
1 1 1    8   22   14 o   5.9031   1.0115   44.389   14.922   3.7422   23.271   72.773   19.447   3.7065   1.6284   8.0998   1.2005 -4.393301 2.023078 
1 1 1    8   22   15 o   6.2825   1.1030   50.836   13.879   43.412   20.992   56.602   18.500   5.7208   1.7059   6.8443   1.3987 -1.123487 2.206037 
1 1 1    8   22   16 o   4.1792   1.2987   15.323   19.254   20.917   20.968 -14.7644   48.627   4.2356   1.6736   4.1228   1.9863 0.1127834 2.597354 
1 1 1    8   22   17 o   5.4488   1.2587   36.289   14.568   51.331   27.522   30.435   17.171   5.9842   1.9778   4.9135   1.5574 1.070653 2.517334 
1 1 1    8   23    0 o   26.565   0.8108  714.700   42.989  714.700   42.989   0.0000   0.0000   26.565   0.8108   26.565   0.8108 -0.000000 0.000000 
1 1 1    8   23    1 o   43.220   0.7859  1904.30   67.931  1904.30   67.931   0.0000   0.0000   43.220   0.7859  ?   ?       ?      ? 
1 1 1    8   23    2 o   37.590   0.4719  1433.87   33.694  1439.16   57.462  1431.10   41.596   37.552   0.7651   37.628   0.5527 -0.7637787E-01 0.9438550 
1 1 1    8   23    3 o   26.047   0.4578  704.198   20.868  660.237   40.265  720.341   24.400   25.369   0.7936   26.725   0.4565 -1.356203 0.9155317 
1 1 1    8   23    4 o   30.291   0.5113  947.387   28.599  913.900   50.892  962.842   34.574   29.762   0.8550   30.820   0.5609 -1.057787 1.022553 
1 1 1    8   23    5 o   15.676   0.7873  241.985   18.624  277.375   45.983  235.041   20.370   16.132   1.4253   15.221   0.6691 0.9107370 1.574508 
1 1 1    8   23    6 f   11.684   0.6536  150.102   13.264  117.200   24.489  163.761   15.779   10.638   1.1511   12.731   0.6197 -2.093543 1.307279 
1 1 1    8   23    7 o   5.2561   1.7966   31.990   22.695   31.990   22.695   0.0000   0.0000   5.2561   1.7966  ?   ?       ?      ? 
1 1 1    8   23    8 o   9.0277   1.1030   93.612   17.249   98.823   32.827   91.625   20.273   8.8410   1.9121   9.2144   1.1001 -0.3733788 2.205983 
1 1 1    8   23    9 o   5.8118   1.1049   41.925   11.456   30.021   28.968   44.132   12.472   5.1616   1.9879   6.4619   0.9651 -1.300331 2.209772 
1 1 1    8   23   10 f   5.9167   1.2267   50.343   15.811   33.269   31.344   56.169   18.311   5.0052   2.0230   6.8282   1.3881 -1.823038 2.453427 
1 1 1    8   23   11 o   6.2300   1.0200   43.377   12.250   60.525   20.224   33.439   15.395   7.1541   1.4628   5.3058   1.4219 1.848258 2.040004 
1 1 1    8   23   12 o   11.335   0.5930  130.988   13.140   98.076   17.208  177.016   20.350   9.6389   0.8926   13.030   0.7809 -3.391386 1.185962 
1 1 1    8   23   13 o   4.9187   0.9564   31.788   12.250   50.232   15.382  -0.1929   20.256   6.5575   1.2177   3.2799   1.4750 3.277539 1.912745 
1 1 1    8   23   14 o   6.2625   1.1849   50.323   14.810   46.776   18.782   56.155   24.083   6.0887   1.5410   6.4362   1.8003 -0.3475313 2.369805 
1 1 1    8   23   15 o   6.3152   1.1479   43.388   16.525   12.707   20.378  102.300   28.238   3.7824   1.5895   8.8480   1.6566 -5.065589 2.295851 
1 1 1    8   23   16 o   6.0772   1.4617   49.169   19.083   44.899   21.727   63.586   39.921   5.8580   1.7329   6.2965   2.3544 -0.4384537 2.923355 
1 1 1    8   24    1 o   12.224   0.6581  157.430   15.774  149.200   24.435  163.311   20.654   11.889   1.0276   12.558   0.8223 -0.6687927 1.316131 
1 1 1    8   24    2 o   11.807   0.7928  143.300   14.079  160.539   34.423  139.837   15.428   11.942   1.4412   11.672   0.6609 0.2699833 1.585558 
1 1 1    8   24    3 o   14.238   0.5102  207.698   14.376  229.771   22.353  192.128   18.774   14.851   0.7526   13.625   0.6890 1.226634 1.020314 
1 1 1    8   24    4 o   10.684   0.5347  118.161   11.397  107.070   15.760  130.320   16.502   10.149   0.7764   11.219   0.7354 -1.069736 1.069441 
1 1 1    8   24    5 o   7.8994   0.8321   72.876   11.293   55.500   19.789   81.268   13.753   6.9344   1.4724   8.8644   0.7757 -1.929918 1.664248 
1 1 1    8   24    6 o   13.287   0.4783  182.317   12.591  178.365   19.021  185.398   16.798   13.130   0.7244   13.444   0.6247 -0.3141327 0.9565427 
1 1 1    8   24    7 f   13.468   0.5546  190.391   14.721  196.000   22.959  186.475   19.183   13.580   0.8453   13.356   0.7181 0.2238264 1.109166 
1 1 1    8   24    8 o   7.7287   0.6996   67.359   10.051   86.931   14.105   47.162   14.328   9.0615   0.7783   6.3959   1.1629 2.665593 1.399294 
1 1 1    8   24    9 o   10.355   0.6223  121.201   11.733   85.094   19.112  143.039   14.864   8.9003   1.0737   11.810   0.6293 -2.910035 1.244508 
1 1 1    8   24   10 o   3.6150   0.9325   6.4880   11.807   26.755   14.520 -33.0723   20.287   4.7598   1.4187   2.4701   1.2107 2.289685 1.865050 
1 1 1    8   24   11 o   7.7168   1.1648   81.528   17.778  102.300   23.371   53.000   27.388   9.4241   1.2399   6.0094   1.9723 3.414674 2.329684 
1 1 1    8   24   12 f   6.9845   0.8598   56.075   11.678   49.927   16.560   62.156   16.472   6.4892   1.3209   7.4798   1.1011 -0.9905686 1.719633 
1 1 1    8   24   13 o   3.5162   1.0837   4.6958   13.948  -2.3453   17.608   16.556   22.853   2.9926   1.3577   4.0398   1.6895 -1.047244 2.167486 
1 1 1    8   24   14 o   4.7652   1.0612   29.461   14.313   45.879   17.040  -9.8873   26.379   6.1426   1.4160   3.3878   1.5811 2.754802 2.122489 
1 1 1    8   25    0 o   7.7135   1.3412   68.600   18.817   68.600   18.817   0.0000   0.0000   7.7135   1.3412   7.7135   1.3412 -0.000000 0.000000 
1 1 1    8   25    1 o   3.1923   1.3264   6.6000   13.955   6.6000   13.955   0.0000   0.0000   3.1923   1.3264  ?   ?       ?      ? 
1 1 1    8   25    2 o   3.4598   1.2367   12.957   10.830   0.0000   0.0000   12.957   10.830  ?   ?    3.4598   1.2367      ?      ? 
1 1 1    8   25    3 o   12.716   0.5155  166.616   12.810  187.813   20.875  153.814   16.223   13.299   0.7849   12.132   0.6686 1.166272 1.031042 
1 1 1    8   25    4 o   3.8329   1.1798   16.927   9.9310   0.0000   0.0000   16.927   9.9310  ?   ?    3.8329   1.1798      ?      ? 
1 1 1    8   25    5 o   7.1315   0.7333   54.984   10.358   51.482   15.396   57.880   14.001   6.8822   1.1185   7.3807   0.9485 -0.4984941 1.466555 
1 1 1    8   25    6 o   4.0286   1.7819   3.0513   28.309   0.0000   0.0000   3.0513   28.309  ?   ?    4.0286   1.7819      ?      ? 
1 1 1    8   25    7 o   4.7875   1.1105   27.587   12.726   18.500   19.508   34.319   16.790   4.2376   1.6315   5.3374   1.5069 -1.099844 2.220937 
1 1 1    8   25    8 o   13.106   0.5925  183.402   15.392  154.999   21.522  213.144   22.023   12.007   0.8963   14.205   0.7752 -2.198809 1.184972 
1 1 1    8   25    9 o   4.2113   0.9328   20.607   10.214   33.474   13.443   3.0384   15.708   5.3006   1.2821   3.1221   1.3553 2.178502 1.865664 
1 1 1    8   25   10 o   7.6302   0.9613   70.046   14.058   81.924   19.361   56.800   20.445   8.5465   1.1327   6.7139   1.5534 1.832602 1.922531 
1 1 1    8   25   11 o   8.1187   1.2307   74.164   15.931  117.722   37.623   64.649   17.585   8.7364   2.1644   7.5011   1.1722 1.235212 2.461433 
1 1 1    8   25   12 o   5.8378   1.0881   41.576   12.858   54.221   20.105   32.825   16.725   6.5679   1.5547   5.1078   1.5226 1.460113 2.176100 
1 1 1    8   25   13 o   5.4135   0.9988   36.819   11.329   24.959   17.412   45.525   14.918   4.5469   1.5727   6.2801   1.2317 -1.733228 1.997680 
1 1 1    8   26    1 o   15.818   0.6363  265.797   20.130  264.000   28.445  267.600   28.490   15.761   0.9024   15.874   0.8974 -0.1122360 1.272627 
1 1 1    8   26    2 f   7.1978   0.8689   62.042   10.974   49.600   19.158   68.117   13.387   6.3655   1.5249   8.0301   0.8336 -1.664610 1.737856 
1 1 1    8   26    3 o   13.430   0.4823  188.225   11.954  186.789   21.402  188.876   14.412   13.286   0.8054   13.573   0.5309 -0.2865868 0.9646438 
1 1 1    8   26    4 o   7.6250   0.8093   64.417   12.221   74.459   18.968   57.290   15.980   8.1044   1.1702   7.1457   1.1181 0.9587388 1.618533 
1 1 1    8   26    5 o   7.4004   0.9395   64.045   13.566   73.100   20.324   56.769   18.218   7.9427   1.2794   6.8580   1.3761 1.084748 1.878970 
1 1 1    8   26    6 o   16.090   0.4867  272.552   15.412  253.049   23.439  287.407   20.456   15.510   0.7556   16.670   0.6136 -1.160175 0.9733330 
1 1 1    8   26    7 o   4.2796   1.1384   21.612   13.077   22.400   16.542   20.300   21.353   4.3052   1.5296   4.2540   1.6864 0.5121231E-01 2.276730 
1 1 1    8   26    8 o   7.2523   1.2062   81.919   17.991   43.801   34.090   96.633   21.180   5.2968   2.1206   9.2079   1.1501 -3.911108 2.412433 
1 1 1    8   26    9 o   3.9773   0.9917   18.660   9.9278   22.181   13.895   14.987   14.190   4.2515   1.4053   3.7030   1.3997 0.5484767 1.983389 
1 1 1    8   26   10 o   6.5839   1.0915   48.199   13.519   75.585   24.282   35.897   16.275   7.7699   1.6153   5.3980   1.4685 2.371888 2.183029 
1 1 1    8   26   11 o   5.1854   1.0928   32.276   12.601   46.072   18.880   21.194   16.922   6.0914   1.5468   4.2794   1.5441 1.811981 2.185608 
1 1 1    8   27    0 f   4.5531   2.3437   39.470   27.269   0.0000   0.0000   39.470   27.269   4.5531   2.3437   4.5531   2.3437 -0.000000 0.000000 
1 1 1    8   27    2 o   5.9435   2.1050   55.317   31.305   0.0000   0.0000   55.317   31.305  ?   ?    5.9435   2.1050      ?      ? 
1 1 1    8   27    3 o   10.408   0.7531  114.787   15.676   0.0000   0.0000  114.787   15.676  ?   ?    10.408   0.7531      ?      ? 
1 1 1    8   27    4 o   5.0558   1.1723   34.406   13.080   32.875   25.700   34.941   15.195   4.8457   1.8707   5.2658   1.4133 -0.4200487 2.344525 
1 1 1    8   27    5 o   13.147   0.4923  175.274   12.167  201.061   21.771  163.561   14.673   13.730   0.7928   12.564   0.5839 1.165896 0.9846228 
1 1 1    8   27    6 o   3.1278   1.2154   8.7706   10.903   0.0000   0.0000   8.7706   10.903  ?   ?    3.1278   1.2154      ?      ? 
1 1 1    8   27    7 o   9.5464   0.8056  101.388   15.362   95.500   21.604  107.411   21.849   9.2405   1.1690   9.8523   1.1088 -0.6117764 1.611242 
1 1 1    8   27    8 f   3.4757   1.0747   5.0534   13.217 -10.2367   28.012   9.4325   14.991   3.5048   1.6335   3.4467   1.3970 0.5805755E-01 2.149400 
1 1 1    8   28    0 o   7.6623   2.4087   84.945   32.418   0.0000   0.0000   84.945   32.418   7.6623   2.4087   7.6623   2.4087 -0.000000 0.000000 
1 1 1    8   28    1 o   11.619   0.6117  146.538   13.195  134.500   22.784  152.613   16.186   11.112   1.0252   12.126   0.6674 -1.014625 1.223341 
1 1 1    8   28    2 o   8.1907   1.1186   88.347   12.068   72.050   32.453   90.962   13.000   7.0336   2.1265   9.3477   0.6954 -2.314031 2.237269 
1 1 1    8   28    3 o   6.7510   1.7635   59.500   24.072   0.0000   0.0000   59.500   24.072  ?   ?    6.7510   1.7635      ?      ? 
1 1 1    9    0    1 o   37.493   1.8012  1419.40  134.353  1419.40  134.353   0.0000   0.0000   37.493   1.8012   37.493   1.8012 -0.000000 0.000000 
1 1 1    9    0    2 o   13.364   0.9098  191.632   19.739  169.102   39.391  199.187   22.810   12.690   1.6250   14.038   0.8188 -0.000000 0.000000 
1 1 1    9    0    3 o   21.522   0.8815  468.358   37.646  477.400   53.364  459.400   53.116   21.733   1.2369   21.311   1.2562 -0.000000 0.000000 
1 1 1    9    0    4 o   9.5447   0.6395   91.833   11.662   86.148   14.754  101.300   19.040   9.1712   0.8194   9.9182   0.9819 -0.000000 0.000000 
1 1 1    9    0    5 o   39.373   1.2111  1554.02   93.526  1608.90  146.563  1516.32  121.474   39.936   1.8439   38.811   1.5708 -0.000000 0.000000 
1 1 1    9    0    6 o   11.233   0.5803  127.969   12.861  122.864   17.650  133.746   18.777   10.992   0.8130   11.473   0.8282 -0.000000 0.000000 
1 1 1    9    0    7 o   23.562   0.8520  560.092   39.139  562.400   61.692  558.536   50.635   23.581   1.3175   23.543   1.0805 -0.000000 0.000000 
1 1 1    9    0    8 o   10.999   0.7039  126.368   14.603  114.700   23.250  133.969   18.766   10.518   1.1391   11.479   0.8272 -0.000000 0.000000 
1 1 1    9    0    9 o   25.046   0.7983  633.378   39.791  654.604   56.457  612.425   56.090   25.469   1.1132   24.623   1.1446 -0.000000 0.000000 
1 1 1    9    0   10 o   3.5423   1.7563   18.702   15.009   18.702   15.009   0.0000   0.0000   3.5423   1.7563   3.5423   1.7563 -0.000000 0.000000 
1 1 1    9    0   11 o   21.634   0.6729  472.492   28.978  463.977   40.436  481.482   41.548   21.433   0.9475   21.834   0.9556 -0.000000 0.000000 
1 1 1    9    0   12 o   17.006   0.6956  296.881   22.986  310.258   30.078  278.100   35.639   17.507   0.8638   16.505   1.0906 -0.000000 0.000000 
1 1 1    9    0   13 o   12.358   0.7097  156.612   16.917  155.226   21.818  158.700   26.788   12.323   0.8962   12.394   1.1007 -0.000000 0.000000 
1 1 1    9    0   14 o   2.6643   1.0467   8.8716   8.7788   2.4023   12.465   15.239   12.366   2.1589   1.3614   3.1697   1.5901 -0.000000 0.000000 
1 1 1    9    0   15 o   3.6468   1.2158   20.124   10.020   20.841   13.603   19.274   14.815   3.7385   1.6906   3.5551   1.7479 -0.000000 0.000000 
1 1 1    9    0   16 o   4.5429   1.3004   28.860   11.513   34.400   17.724   24.816   15.143   4.9725   1.8936   4.1133   1.7829 -0.000000 0.000000 
1 1 1    9    0   17 o   5.9131   1.4165   52.570   15.573   58.920   17.898   32.777   31.598   7.2480   1.3800   4.5782   2.4741 -0.000000 0.000000 
1 1 1    9    0   18 o   3.6688   1.3774   20.463   13.725   14.961   23.551   23.293   16.890   3.4290   2.0188   3.9086   1.8744 -0.000000 0.000000 
1 1 1    9    0   19 o   2.1227   1.0481 -21.1701   15.745 -26.3000   20.682 -14.1000   24.280   1.8667   1.3235   2.3786   1.6256 -0.000000 0.000000 
1 1 1    9    0   20 o   7.0187   1.7268   58.653   20.990   0.0000   0.0000   58.653   20.990   7.0187   1.7268   7.0187   1.7268 -0.000000 0.000000 
1 1 1    9    0   21 o   2.6582   1.2375  -1.8191   15.826  -5.6105   28.108  -0.0594   19.149   2.8222   1.8738   2.4942   1.6171 -0.000000 0.000000 
1 1 1    9    0   22 o   3.9341   1.4783   23.629   17.425   32.849   20.853   2.3000   31.718   4.6418   2.0934   3.2264   2.0878 -0.000000 0.000000 
1 1 1    9    0   23 o   5.1184   1.5726   39.950   17.486   52.542   25.394   28.594   24.115   6.0431   2.2555   4.1937   2.1920 -0.000000 0.000000 
1 1 1    9    0   24 o   2.5306   1.7240  -9.2499   26.837   0.0000   0.0000  -9.2499   26.837   2.5306   1.7240   2.5306   1.7240 -0.000000 0.000000 
1 1 1    9    0   25 o   4.5802   1.8012   43.595   27.249   17.816   44.830   58.700   34.316   3.6967   2.4243   5.4638   2.6646 -0.000000 0.000000 
1 1 1    9    0   26 o   5.3302   1.7086   56.682   24.733   68.500   27.649   9.3508   55.333   6.8588   2.2677   3.8016   2.5563 -0.000000 0.000000 
1 1 1    9    0   27 o   2.9390   1.4193   0.5908   21.811   8.3645   23.156 -60.5342   64.932   2.8549   1.8227   3.0231   2.1761 -0.000000 0.000000 
1 1 1    9    1    0 o   12.640   1.0765  166.928   26.150  162.114   36.948  171.760   37.016   12.440   1.5500   12.840   1.4943 -0.000000 0.000000 
1 1 1    9    1    1 o   24.837   1.1797  670.950   50.481  515.673   94.331  733.265   59.759   22.623   2.0849   27.050   1.1046 -4.427155 2.359394 
1 1 1    9    1    2 o   30.603   0.7953  936.957   47.071  932.759   59.365  944.065   77.248   30.519   0.9726   30.688   1.2586 -0.1691418 1.590617 
1 1 1    9    1    3 o   39.470   0.9352  1561.43   73.803  1575.55  105.803  1548.05  103.000   39.643   1.3344   39.297   1.3105 0.3456421 1.870346 
1 1 1    9    1    4 o   21.380   0.5585  454.858   23.335  469.954   37.476  445.298   29.822   21.666   0.8648   21.094   0.7069 0.5721455 1.116970 
1 1 1    9    1    5 o   22.391   0.5769  502.451   25.462  498.058   39.407  505.599   33.360   22.305   0.8834   22.477   0.7421 -0.1718254 1.153709 
1 1 1    9    1    6 o   25.220   0.5896  636.160   29.594  642.352   44.172  631.116   39.864   25.330   0.8719   25.110   0.7938 0.2200184 1.179133 
1 1 1    9    1    7 o   22.045   0.5725  487.142   24.717  488.664   31.902  484.857   39.094   22.092   0.7220   21.998   0.8886 0.9340286E-01 1.144951 
1 1 1    9    1    8 o   5.4114   0.4989   29.122   5.3780   26.920   7.2274   31.853   8.0502   5.1840   0.6971   5.6388   0.7138 -0.4547381 0.9977318 
1 1 1    9    1    9 o   26.506   0.6170  703.197   32.490  726.259   49.208  685.374   43.260   26.884   0.9152   26.128   0.8278 0.7562428 1.234060 
1 1 1    9    1   10 o   16.072   0.6681  261.622   20.244  256.334   34.853  264.314   24.870   15.927   1.0941   16.216   0.7668 -0.2889318 1.336105 
1 1 1    9    1   11 o   18.583   0.5159  347.731   18.757  350.208   24.188  343.995   29.707   18.677   0.6475   18.490   0.8033 0.1862602 1.031811 
1 1 1    9    1   12 o   6.7846   0.5578   46.214   7.4238   34.897   10.090   59.571   10.962   5.8777   0.8583   7.6914   0.7126 -1.813758 1.115585 
1 1 1    9    1   13 o   5.4458   0.7806   30.412   7.8832   29.618   9.5880   32.069   13.849   5.4078   0.8865   5.4838   1.2852 -0.7596636E-01 1.561253 
1 1 1    9    1   14 o   7.6150   0.6006   61.936   8.6571   72.363   11.262   46.878   13.534   8.4625   0.6654   6.7674   1.0000 1.695129 1.201127 
1 1 1    9    1   15 o   6.3296   0.6012   40.659   7.5650   34.868   10.403   47.158   11.020   5.8474   0.8896   6.8118   0.8089 -0.9643197 1.202363 
1 1 1    9    1   16 o   3.5381   0.9269   9.4681   8.5468   14.887   13.975   6.2299   10.803   3.9884   1.4071   3.0877   1.2070 0.9006617 1.853848 
1 1 1    9    1   17 o   4.2527   0.8927   19.028   9.2882   29.864   11.974   2.6530   14.718   5.2798   1.1651   3.2255   1.3529 2.054261 1.785463 
1 1 1    9    1   18 o   4.5177   1.0788   17.074   10.086   29.700   21.319   13.433   11.448   5.3095   1.7400   3.7259   1.2760 1.583638 2.157686 
1 1 1    9    1   19 o   6.4617   1.0440   46.721   13.920   64.323   18.718   24.945   20.820   7.9113   1.1830   5.0122   1.7206 2.899037 2.088067 
1 1 1    9    1   20 f   4.7113   1.0292   21.150   13.203   40.488   16.900  -9.1381   21.151   6.1064   1.4120   3.3162   1.4978 2.790173 2.058447 
1 1 1    9    1   21 o   5.2147   1.2880   25.692   15.766   34.300   27.499   21.476   19.243   5.7358   1.9769   4.6937   1.6516 1.042116 2.576078 
1 1 1    9    1   22 o   4.7131   1.1167   22.761   13.236   8.2444   20.998   32.331   17.049   4.0041   1.6417   5.4220   1.5141 -1.417935 2.233328 
1 1 1    9    1   23 o   4.5895   1.0874   11.232   13.328  -7.5778   16.509   46.435   22.585   2.8782   1.3092   6.3008   1.7365 -3.422540 2.174723 
1 1 1    9    1   24 o   3.9190   1.1222   7.4466   14.602   27.549   22.060  -8.2265   19.479   4.8098   1.7588   3.0283   1.3941 1.781527 2.244310 
1 1 1    9    1   25 o   4.2029   1.1699   19.457   14.153   15.420   18.120   25.771   22.664   3.8725   1.5476   4.5332   1.7549 -0.6606915 2.339795 
1 1 1    9    1   26 o   3.7803   1.2069  -3.4234   17.219 -13.2320   20.195   22.700   32.957   2.8900   1.3598   4.6707   1.9944 -1.780761 2.413870 
1 1 1    9    1   27 o   5.2117   1.3464   38.972   17.701   34.465   35.677   40.444   20.387   4.9608   2.0949   5.4627   1.6919 -0.5019441 2.692776 
1 1 1    9    2    0 o   57.215   3.9679  3361.67  449.028   0.0000   0.0000  3361.67  449.028   57.215   3.9679   57.215   3.9679 -0.000000 0.000000 
1 1 1    9    2    1 o   45.285   1.5180  2054.13  136.692  1966.50  182.205  2166.93  206.733   44.199   2.0612   46.371   2.2291 -2.171986 3.036021 
1 1 1    9    2    2 o   49.030   1.3712  2423.16  126.730  2399.10  218.959  2435.29  155.405   48.801   2.2434   49.259   1.5774 -0.4578247 2.742455 
1 1 1    9    2    3 o   67.512   1.5114  4587.20  204.049  4494.77  287.502  4681.01  289.648   66.824   2.1512   68.200   2.1235 -1.376022 3.022738 
1 1 1    9    2    4 o   62.183   1.1898  3879.29  147.396  3925.15  218.816  3841.20  199.429   62.508   1.7503   61.858   1.6120 0.6507301 2.379509 
1 1 1    9    2    5 o   27.260   0.6067  744.872   32.981  758.521   45.191  729.317   48.243   27.529   0.8208   26.992   0.8937 0.5373917 1.213404 
1 1 1    9    2    6 f   22.648   0.5249  512.703   23.760  494.399   32.852  532.779   34.405   22.225   0.7391   23.071   0.7456 -0.8463364 1.049858 
1 1 1    9    2    7 o   17.403   0.4633  302.839   16.115  317.832   23.208  288.879   22.394   17.818   0.6512   16.987   0.6592 0.8311615 0.9266078 
1 1 1    9    2    8 o   31.859   0.7306  1011.51   45.224  1051.34   73.867  987.624   57.196   32.342   1.1420   31.375   0.9115 0.9664536 1.461130 
1 1 1    9    2    9 f   10.833   0.4065  117.734   8.7972  111.915   12.511  123.425   12.373   10.567   0.5920   11.099   0.5574 -0.5315199 0.8131000 
1 1 1    9    2   10 o   17.271   0.5336  299.615   17.333  299.360   21.177  300.132   30.170   17.274   0.6130   17.268   0.8736 0.6099701E-02 1.067160 
1 1 1    9    2   11 o   13.115   0.4797  169.617   12.312  158.387   15.645  187.885   19.954   12.560   0.6228   13.670   0.7298 -1.109646 0.9594485 
1 1 1    9    2   12 o   4.0080   0.9361   13.907   9.1188   6.0133   12.096   24.300   13.879   3.2127   1.2706   4.8033   1.3749 -1.590631 1.872117 
1 1 1    9    2   13 o   3.8555   0.8236   15.819   7.0482   19.454   8.7607   9.1496   11.867   4.2900   1.0333   3.4210   1.2828 0.8689392 1.647203 
1 1 1    9    2   14 o   5.7063   0.7412   33.899   8.2233   33.634   12.329   34.112   11.037   5.6281   1.1345   5.7845   0.9540 -0.1564550 1.482316 
1 1 1    9    2   15 o   3.7582   0.8414   14.049   7.2332   18.829   10.522   9.7662   9.9597   4.2101   1.1944   3.3063   1.1856 0.9038229 1.682888 
1 1 1    9    2   16 o   4.4568   1.0208   21.418   10.744   27.398   12.521   4.7246   20.921   5.0497   1.2472   3.8639   1.6163 1.185768 2.041546 
1 1 1    9    2   17 o   4.3904   0.9785   20.930   10.227   5.0522   18.540   27.875   12.261   3.6882   1.5303   5.0927   1.2199 -1.404481 1.957042 
1 1 1    9    2   18 o   3.8081   1.0384   10.769   11.095   10.274   14.643   11.438   17.002   3.6880   1.4151   3.9283   1.5202 -0.2403798 2.076875 
1 1 1    9    2   19 o   5.0125   1.1375   26.228   13.700   11.839   21.536   36.008   17.755   4.2673   1.6930   5.7576   1.5197 -1.490292 2.275002 
1 1 1    9    2   20 f   4.9181   1.1889   24.792   14.011   17.703   23.679   28.611   17.379   4.6780   1.7985   5.1582   1.5554 -0.4801359 2.377756 
1 1 1    9    2   21 o   4.2754   1.0121   18.150   10.316   13.841   14.717   22.312   14.465   3.9466   1.4376   4.6043   1.4250 -0.6577263 2.024168 
1 1 1    9    2   22 o   3.4950   1.0357   3.3744   12.126   1.9273   16.291   5.1718   18.156   3.3321   1.4118   3.6578   1.5158 -0.3256505 2.071456 
1 1 1    9    2   23 o   3.8625   1.1858   1.7023   17.071   6.4776   24.348  -2.9155   23.942   4.0558   1.7226   3.6692   1.6300 0.3865895 2.371536 
1 1 1    9    2   24 o   5.4253   1.3351   38.021   18.617   47.205   23.439   22.326   30.641   6.0814   1.8002   4.7692   1.9722 1.312240 2.670223 
1 1 1    9    2   25 o   3.7424   1.0768   4.6748   13.688 -12.5394   17.704   30.262   21.584   2.6844   1.2661   4.8005   1.7421 -2.116145 2.153577 
1 1 1    9    2   26 o   3.9359   1.5987   14.908   19.682   14.908   19.682   0.0000   0.0000   3.9359   1.5987  ?   ?       ?      ? 
1 1 1    9    2   27 o   4.9880   1.7544   34.225   21.709   34.225   21.709   0.0000   0.0000   4.9880   1.7544  ?   ?       ?      ? 
1 1 1    9    3    1 o  112.619   4.4142 13392.44  838.316 13407.32  959.651 13344.50  1722.41  114.370   4.1954  110.869   7.7678 3.501541 8.828360 
1 1 1    9    3    2 f   69.857   1.7053  4916.37  237.022  4882.41  318.912  4958.29  354.269   69.615   2.2905   70.098   2.5270 -0.4826202 3.410574 
1 1 1    9    3    3 o   43.324   1.2134  1858.61   92.978  1942.40  181.914  1828.98  108.175   43.933   2.0704   42.716   1.2662 1.217064 2.426877 
1 1 1    9    3    4 o   55.669   1.1423  3107.58  127.116  3014.89  176.387  3207.73  183.354   54.807   1.6092   56.531   1.6217 -1.724010 2.284601 
1 1 1    9    3    5 o   41.504   0.8841  1723.84   73.316  1671.57  100.993  1782.09  106.604   40.841   1.2364   42.168   1.2641 -1.326538 1.768199 
1 1 1    9    3    6 o   49.096   1.0055  2420.91   98.729  2423.06  139.776  2418.76  139.472   49.118   1.4229   49.074   1.4210 0.4323578E-01 2.010943 
1 1 1    9    3    7 o   15.176   0.4863  230.516   14.754  222.379   20.643  239.015   21.096   14.902   0.6926   15.450   0.6827 -0.5476685 0.9725360 
1 1 1    9    3    8 o   33.422   0.8184  1124.06   54.300  1119.82   81.836  1127.40   72.579   33.354   1.2268   33.490   1.0836 -0.1368217 1.636825 
1 1 1    9    3    9 o   2.3007   0.6402   2.7407   4.4322   5.0155   5.9925  -0.0067   6.5856   2.4987   0.9162   2.1026   0.8945 0.3961408 1.280469 
1 1 1    9    3   10 o   11.872   0.4623  139.005   10.786  129.234   13.820  154.228   17.251   11.350   0.6088   12.394   0.6959 -1.043198 0.9246448 
1 1 1    9    3   11 o   2.8994   0.7545   6.7722   5.7481   6.6987   7.8944   6.8551   8.3859   2.8685   1.0516   2.9304   1.0823 -0.6182909E-01 1.509094 
1 1 1    9    3   12 o   4.8579   0.7010   26.354   6.4909   17.019   10.308   32.488   8.3557   4.0421   1.1930   5.6737   0.7364 -1.631679 1.401970 
1 1 1    9    3   13 o   3.0868   0.8390   6.6508   7.2077   6.3678   9.4223   7.0500   11.191   2.9763   1.1368   3.1973   1.2344 -0.2209458 1.678095 
1 1 1    9    3   14 o   4.1666   0.9587   18.959   9.3013  -3.3466   21.460   24.119   10.321   3.5726   1.5668   4.7606   1.1053 -1.188052 1.917420 
1 1 1    9    3   15 o   4.6551   0.8933   23.492   8.7783   29.819   11.943   16.057   12.947   5.2815   1.1622   4.0287   1.3570 1.252755 1.786655 
1 1 1    9    3   16 o   4.0289   0.8970   16.617   8.0125   15.613   10.639   17.933   12.179   3.8950   1.2249   4.1628   1.3107 -0.2677844 1.793970 
1 1 1    9    3   17 o   5.1566   0.9809   28.704   10.334   28.174   14.946   29.189   14.305   5.1127   1.4141   5.2005   1.3599 -0.8783865E-01 1.961891 
1 1 1    9    3   18 o   4.0499   1.0120   15.112   10.412   10.081   14.926   19.881   14.532   3.6968   1.4261   4.4029   1.4362 -0.7061071 2.023967 
1 1 1    9    3   19 o   6.1633   0.8747   38.192   10.075   30.896   12.430   52.168   17.203   5.3566   1.1911   6.9701   1.2813 -1.613508 1.749370 
1 1 1    9    3   20 o   3.8924   1.0924   6.9514   12.601  -0.2849   15.879   19.259   20.709   3.1794   1.3714   4.6054   1.7009 -1.426011 2.184891 
1 1 1    9    3   21 o   3.8361   1.4669   11.358   15.700   0.0000   0.0000   11.358   15.700  ?   ?    3.8361   1.4669      ?      ? 
1 1 1    9    3   22 o   6.0997   1.3170   26.636   14.860   71.165   34.939   16.802   16.419   7.9316   2.1491   4.2677   1.5231 3.663928 2.634054 
1 1 1    9    3   23 o   6.1910   1.0318   45.023   15.692   0.6993   24.180   77.275   20.626   3.8379   1.6737   8.5441   1.2070 -4.706175 2.063515 
1 1 1    9    3   24 o   3.8886   1.1644   5.6086   14.337   18.731   26.736   0.3124   16.985   4.5804   1.8623   3.1968   1.3982 1.383651 2.328700 
1 1 1    9    3   25 o   3.8412   1.3121 -17.9913   24.133 -21.2000   27.195  -6.1026   52.347   3.1809   1.5200   4.5014   2.1391 -1.320546 2.624129 
1 1 1    9    3   26 o   5.8370   1.2334   46.533   15.722   52.666   21.572   39.583   22.963   6.3143   1.6791   5.3597   1.8073 0.9546137 2.466876 
1 1 1    9    3   27 o   4.9331   1.1586   33.850   15.204   46.880   19.047   10.968   25.241   5.9785   1.5721   3.8877   1.7023 2.090809 2.317144 
1 1 1    9    4    0 o   72.954   3.4567  5404.29  501.775   0.0000   0.0000  5404.29  501.775   72.954   3.4567   72.954   3.4567 -0.000000 0.000000 
1 1 1    9    4    1 o   25.998   1.4404  680.030   74.896  676.605  105.614  683.495  106.227   25.932   2.0364   26.064   2.0378 -0.1315861 2.880894 
1 1 1    9    4    2 o   97.294   2.1595  9630.29  409.868  9444.40  652.584  9751.38  526.717   96.363   3.3861   98.225   2.6812 -1.861626 4.319055 
1 1 1    9    4    3 o   13.627   0.7991  186.498   16.159  185.343   39.723  186.727   17.689   13.593   1.4611   13.661   0.6474 -0.6727505E-01 1.598113 
1 1 1    9    4    4 o   43.310   0.9847  1885.19   84.978  1819.57  124.362  1942.66  116.387   42.595   1.4598   44.024   1.3219 -1.428516 1.969351 
1 1 1    9    4    5 o   28.335   0.6354  803.312   35.839  796.772   48.305  811.320   53.454   28.208   0.8562   28.461   0.9391 -0.2525311 1.270813 
1 1 1    9    4    6 o   16.797   0.4537  282.296   15.239  288.625   21.860  276.312   21.254   16.980   0.6437   16.614   0.6396 0.3660412 0.9074629 
1 1 1    9    4    7 o   26.169   0.6036  684.187   31.369  667.239   41.711  706.253   47.594   25.801   0.8083   26.537   0.8967 -0.7364674 1.207280 
1 1 1    9    4    8 o   24.117   0.5593  583.269   26.967  595.683   38.759  571.622   37.545   24.365   0.7954   23.869   0.7865 0.4962368 1.118576 
1 1 1    9    4    9 o   10.223   0.4905  105.123   9.9577  103.565   14.943  106.369   13.355   10.152   0.7360   10.294   0.6487 -0.1421375 0.9810550 
1 1 1    9    4   10 o   19.517   0.5192  383.556   19.802  378.681   31.446  386.761   25.492   19.403   0.8103   19.630   0.6493 -0.2262344 1.038379 
1 1 1    9    4   11 o   17.968   0.5082  327.845   17.920  308.936   27.728  341.407   23.483   17.506   0.7920   18.429   0.6371 -0.9230270 1.016428 
1 1 1    9    4   12 o   3.1215   1.0883   8.9694   8.3458   0.0000   0.0000   8.9694   8.3458  ?   ?    3.1215   1.0883      ?      ? 
1 1 1    9    4   13 o   7.5863   0.5427   57.993   8.1282   55.965   10.594   60.897   12.673   7.4338   0.7126   7.7389   0.8188 -0.3050737 1.085445 
1 1 1    9    4   14 o   7.1663   0.5179   52.423   7.3517   45.163   10.558   59.256   10.243   6.6734   0.7911   7.6593   0.6686 -0.9858723 1.035803 
1 1 1    9    4   15 o   9.7218   0.4825   95.503   9.3814   95.220   13.345   95.778   13.191   9.7069   0.6874   9.7367   0.6774 -0.2986240E-01 0.9650735 
1 1 1    9    4   16 o   2.7542   0.8518  -2.1907   8.6174   0.6450   14.190  -3.8477   10.847   3.0618   1.3081   2.4466   1.0913 0.6151130 1.703538 
1 1 1    9    4   17 o   7.5679   0.6441   57.274   9.6618   49.690   12.721   67.614   14.854   6.9864   0.9104   8.1494   0.9114 -1.163025 1.288167 
1 1 1    9    4   18 o   3.5008   0.8919   6.8234   8.8608   20.571   13.360  -3.9732   11.840   4.4326   1.3691   2.5691   1.1435 1.863509 1.783831 
1 1 1    9    4   19 o   7.0044   1.0272   47.651   12.809   38.102   14.944   74.100   24.870   5.8850   1.3040   8.1238   1.5876 -2.238728 2.054476 
1 1 1    9    4   20 o   4.9107   1.3528   6.6779   16.555  -3.8056   18.517   48.427   36.953   3.2567   1.4407   6.5647   2.2900 -3.308010 2.705527 
1 1 1    9    4   21 o   4.5183   1.0860   19.856   10.934   23.178   20.327   18.504   12.969   4.8180   1.6973   4.2186   1.3552 0.5993962 2.171990 
1 1 1    9    4   22 o   4.4822   1.1432   7.5153   16.484 -28.5741   24.497   37.378   22.284   3.0754   1.4620   5.8891   1.7580 -2.813681 2.286461 
1 1 1    9    4   23 f   4.9054   1.1781   18.038   14.127   4.9627   17.314   44.083   24.436   3.5609   1.4783   6.2500   1.8347 -2.689161 2.356141 
1 1 1    9    4   24 o   4.2625   1.1017   18.150   12.384   12.533   17.015   24.476   18.059   3.8524   1.5123   4.6725   1.6025 -0.8201134 2.203425 
1 1 1    9    4   25 o   4.7952   1.0697   26.762   12.475   39.269   17.018   12.232   18.342   5.7423   1.4742   3.8481   1.5503 1.894151 2.139312 
1 1 1    9    4   26 o   4.0038   1.1931   14.259   16.331   10.484   24.959   17.085   21.595   3.9221   1.7055   4.0854   1.6688 -0.1632905 2.386127 
1 1 1    9    4   27 o   4.4199   1.1885   24.203   14.767   16.942   20.638   31.819   21.137   3.9984   1.6321   4.8413   1.7281 -0.8428221 2.376966 
1 1 1    9    5    0 o   28.868   2.2488  851.318  128.025   0.0000   0.0000  851.318  128.025   28.868   2.2488   28.868   2.2488 -0.000000 0.000000 
1 1 1    9    5    1 o   36.604   1.5968  1326.65  109.430  1286.78  132.219  1413.35  194.974   35.788   1.8473   37.420   2.6052 -1.632229 3.193673 
1 1 1    9    5    2 o   62.852   1.3552  3977.28  169.698  3873.40  249.356  4066.91  231.603   62.071   2.0086   63.633   1.8198 -1.561813 2.710412 
1 1 1    9    5    3 o   45.055   1.0800  2024.15   93.291  2080.49  156.987  1993.38  115.993   45.517   1.7245   44.594   1.3006 0.9227371 2.159943 
1 1 1    9    5    4 o   19.171   0.5562  366.499   21.160  379.073   32.204  356.946   28.070   19.458   0.8275   18.883   0.7433 0.5741596 1.112319 
1 1 1    9    5    5 o   12.166   0.4489  148.177   10.920  143.279   15.399  153.132   15.488   11.964   0.6436   12.369   0.6261 -0.4048262 0.8978812 
1 1 1    9    5    6 o   3.7159   0.6223   14.599   4.5136   15.753   5.8696   12.928   7.0607   3.8963   0.7804   3.5355   0.9695 0.3607848 1.244594 
1 1 1    9    5    7 o   11.303   0.4861  127.692   10.942  131.477   16.345  124.619   14.729   11.453   0.7136   11.152   0.6604 0.3008432 0.9722507 
1 1 1    9    5    8 o   12.600   0.4111  159.168   10.359  159.554   14.773  158.795   14.529   12.615   0.5855   12.585   0.5772 0.2956867E-01 0.8222144 
1 1 1    9    5    9 o   17.491   0.4408  306.562   15.404  326.864   22.184  287.658   21.407   18.051   0.6145   16.932   0.6321 1.118694 0.8815939 
1 1 1    9    5   10 o   9.1617   0.5259   83.090   9.0607   80.625   10.994   88.311   15.999   8.9616   0.6134   9.3618   0.8545 -0.4002428 1.051830 
1 1 1    9    5   11 o   6.5707   0.6339   44.568   7.7936   46.408   9.5898   40.988   13.375   6.7886   0.7063   6.3528   1.0527 0.4357285 1.267709 
1 1 1    9    5   12 o   7.2509   0.5609   53.153   8.1081   58.665   11.574   47.842   11.362   7.6234   0.7591   6.8784   0.8259 0.7449899 1.121784 
1 1 1    9    5   13 o   4.3222   0.9372   19.733   8.8737   20.554   12.164   18.800   12.973   4.3922   1.2959   4.2522   1.3543 0.1400447 1.874460 
1 1 1    9    5   14 o   4.0658   0.7846   16.408   6.7843   9.6654   8.8943   25.790   10.491   3.2191   1.1235   4.9126   1.0957 -1.693502 1.569293 
1 1 1    9    5   15 o   4.9174   0.7875   26.471   7.7150   32.188   10.107   18.488   11.943   5.6236   0.8986   4.2113   1.2934 1.412290 1.574956 
1 1 1    9    5   16 o   2.8961   0.8798  -0.6019   9.3843   4.8714   11.938  -9.4544   15.182   3.0858   1.2480   2.7064   1.2403 0.3793790 1.759540 
1 1 1    9    5   17 o   3.6432   0.9515   10.814   9.1435   14.224   13.861   8.1864   12.166   3.9311   1.3998   3.3553   1.2893 0.5758026 1.903057 
1 1 1    9    5   18 o   4.5439   1.0214   21.469   11.276   30.377   14.228   6.4226   18.491   5.3160   1.3389   3.7718   1.5428 1.544215 2.042799 
1 1 1    9    5   19 o   6.1484   1.1393   42.269   14.233   37.637   20.449   46.620   19.822   5.8146   1.6702   6.4821   1.5499 -0.6675472 2.278601 
1 1 1    9    5   20 o   2.4459   0.8094 -12.0121   9.6412 -11.5926   15.290 -12.2891   12.422   2.6233   1.2174   2.2685   1.0671 0.3548491 1.618869 
1 1 1    9    5   21 o   4.2151   0.9927   17.740   11.768 -14.7034   22.411   30.093   13.828   3.2020   1.4816   5.2281   1.3217 -2.026162 1.985498 
1 1 1    9    5   22 o   4.4584   1.2495   15.071   14.384   18.752   15.755  -3.3466   35.247   4.3683   1.4969   4.5485   2.0011 -0.1801820 2.498988 
1 1 1    9    5   23 o   3.5304   1.5515  -2.9593   21.137   0.0000   0.0000  -2.9593   21.137  ?   ?    3.5304   1.5515      ?      ? 
1 1 1    9    5   24 o   3.6851   1.6562  -2.3000   25.488   0.0000   0.0000  -2.3000   25.488  ?   ?    3.6851   1.6562      ?      ? 
1 1 1    9    5   25 o   7.0577   1.4843   75.277   25.540   23.918   51.208   92.284   29.467   5.4128   2.3952   8.7026   1.7536 -3.289792 2.968506 
1 1 1    9    5   26 o   3.7604   1.8169 -27.8556   41.408   0.0000   0.0000 -27.8556   41.408  ?   ?    3.7604   1.8169      ?      ? 
1 1 1    9    5   27 o   3.8303   1.1801   7.4608   15.657   19.868   28.489   2.0912   18.741   4.3867   1.8632   3.2739   1.4488 1.112839 2.360253 
1 1 1    9    6    0 o   17.955   1.0117  314.230   34.018  285.200   41.276  375.706   60.066   16.740   1.2488   19.170   1.5920 -0.000000 0.000000 
1 1 1    9    6    1 o   71.793   2.8076  5406.95  347.243  5540.32  403.180  5023.85  683.329   74.006   2.7240   69.581   4.9103 4.424637 5.615263 
1 1 1    9    6    2 o   56.134   1.2907  3147.79  134.738  3228.74  241.016  3110.99  162.504   56.596   2.1293   55.672   1.4595 0.9244881 2.581435 
1 1 1    9    6    3 o   12.912   0.5195  168.236   12.589  163.020   21.823  170.837   15.412   12.758   0.8553   13.065   0.5898 -0.3078232 1.038920 
1 1 1    9    6    4 o   66.059   1.5270  4393.35  187.941  4476.43  334.237  4354.94  227.275   66.374   2.5178   65.743   1.7285 0.6310959 3.054035 
1 1 1    9    6    5 o   19.225   0.5114  370.686   19.593  375.961   26.713  364.545   28.825   19.375   0.6894   19.076   0.7555 0.2993584 1.022784 
1 1 1    9    6    6 o   24.167   0.5429  585.303   26.235  574.958   36.639  596.186   37.581   23.948   0.7650   24.385   0.7706 -0.4376202 1.085802 
1 1 1    9    6    7 f   14.535   0.4646  210.762   13.194  206.812   16.860  217.001   21.191   14.364   0.5869   14.705   0.7205 -0.3410082 0.9292685 
1 1 1    9    6    8 o   9.8860   0.4186   98.025   8.2646  105.379   11.805   90.956   11.574   10.250   0.5758   9.5216   0.6078 0.7289038 0.8372478 
1 1 1    9    6    9 o   17.803   0.4724  316.990   16.738  330.280   25.141  306.409   22.432   18.134   0.6932   17.472   0.6419 0.6622486 0.9447714 
1 1 1    9    6   10 o   4.3042   0.7174   19.878   6.1943   13.458   8.9959   25.667   8.5417   3.6408   1.1233   4.9676   0.8926 -1.326834 1.434719 
1 1 1    9    6   11 o   2.9600   0.7674   6.9080   6.0656   3.7635   8.5305   10.123   8.6263   2.6606   1.0624   3.2593   1.1076 -0.5987039 1.534760 
1 1 1    9    6   12 o   4.2579   0.7380   19.316   6.8882   7.9214   10.170   28.975   9.3630   3.1724   1.1879   5.3434   0.8761 -2.171012 1.476033 
1 1 1    9    6   13 o   4.6476   0.8108   21.599   7.2117   18.064   8.8505   28.584   12.441   4.1262   1.0652   5.1690   1.2226 -1.042799 1.621508 
1 1 1    9    6   14 o   8.4261   0.4879   71.910   8.2084   68.708   11.771   74.940   11.452   8.2399   0.7143   8.6123   0.6649 -0.3724136 0.9758366 
1 1 1    9    6   15 o   3.9943   0.8875   16.456   7.9063   15.477   11.551   17.320   10.844   3.9189   1.2806   4.0697   1.2290 -0.1507668 1.774932 
1 1 1    9    6   16 o   3.9107   0.8912   15.398   7.8544   16.991   12.096   14.237   10.328   4.0734   1.3088   3.7481   1.2099 0.3252821 1.782405 
1 1 1    9    6   17 o   3.1803   0.9090   4.2214   9.1231  -0.6506   12.637   9.5245   13.184   2.8326   1.2226   3.5281   1.3454 -0.6954937 1.817943 
1 1 1    9    6   18 o   5.0363   1.1905   23.884   11.617   26.200   28.351   23.417   12.736   5.3805   1.9895   4.6920   1.3081 0.6885810 2.381028 
1 1 1    9    6   19 o   7.4438   0.9765   62.950   13.562   42.074   21.079   77.694   17.714   6.1788   1.6672   8.7088   1.0170 -2.529943 1.952948 
1 1 1    9    6   20 o   4.5191   1.0374   21.586   11.043   12.889   17.769   27.060   14.096   4.0490   1.5576   4.9891   1.3706 -0.9401045 2.074770 
1 1 1    9    6   21 f   4.8276   1.1482   24.979   13.443   16.214   21.042   31.024   17.473   4.3808   1.6923   5.2744   1.5523 -0.8936367 2.296397 
1 1 1    9    6   22 f   4.5312   1.0722   14.175   14.470   40.575   19.638 -17.1906   21.405   6.0121   1.6036   3.0502   1.4238 2.961880 2.144476 
1 1 1    9    6   23 o   6.3254   1.3219   48.130   17.420   46.507   30.068   48.950   21.373   6.1782   2.0681   6.4725   1.6470 -0.2942491 2.643791 
1 1 1    9    6   24 o   3.2370   1.0379  -3.1052   14.288  -0.8465   18.181  -6.7535   23.107   3.1673   1.4129   3.3068   1.5209 -0.1394160 2.075885 
1 1 1    9    6   25 o   3.6835   1.1381   3.1903   15.714   0.0358   20.728   7.4535   24.097   3.4361   1.5220   3.9308   1.6925 -0.4946923 2.276203 
1 1 1    9    6   26 o   3.5947   1.0916   7.3496   14.099   9.7822   20.454   5.1475   19.462   3.7230   1.5800   3.4664   1.5067 0.2566645 2.183204 
1 1 1    9    6   27 o   3.2359   1.4632  -2.3907   20.249  -2.3907   20.249   0.0000   0.0000   3.2359   1.4632  ?   ?       ?      ? 
1 1 1    9    7    0 o   34.236   1.4883  1202.44   85.197  1212.26   97.607  1171.02  174.592   34.690   1.4122   33.783   2.6203 -0.000000 0.000000 
1 1 1    9    7    1 o   25.219   0.8629  634.059   40.768  626.266   49.480  650.535   71.942   24.995   0.9898   25.443   1.4138 -0.4476185 1.725851 
1 1 1    9    7    2 o   50.091   1.1998  2513.17  114.349  2576.24  195.465  2480.35  140.994   50.510   1.9349   49.673   1.4192 0.8376007 2.399597 
1 1 1    9    7    3 o   25.196   0.6454  630.125   32.073  672.649   50.351  601.088   41.607   25.900   0.9720   24.491   0.8494 1.408503 1.290870 
1 1 1    9    7    4 o   32.960   0.8365  1091.55   51.593  1092.93   90.673  1090.89   62.740   32.945   1.3761   32.974   0.9514 -0.2867126E-01 1.672958 
1 1 1    9    7    5 o   30.643   0.6747  944.389   41.220  962.781   56.413  923.323   60.375   30.969   0.9108   30.317   0.9957 0.6525497 1.349448 
1 1 1    9    7    6 o   10.964   0.5242  120.221   11.374  123.574   17.498  117.768   14.967   11.093   0.7887   10.835   0.6907 0.2584372 1.048379 
1 1 1    9    7    7 f   7.8039   0.4942   61.820   7.6104   56.341   11.425   66.190   10.204   7.4864   0.7630   8.1213   0.6282 -0.6348791 0.9883741 
1 1 1    9    7    8 o   14.363   0.4544  207.015   13.053  205.736   18.418  208.305   18.502   14.318   0.6432   14.407   0.6421 -0.8919430E-01 0.9088476 
1 1 1    9    7    9 o   13.254   0.5934  168.873   13.536  161.456   15.434  193.600   28.180   12.679   0.6086   13.829   1.0188 -1.150499 1.186798 
1 1 1    9    7   10 o   5.6387   0.5204   32.049   5.8677   30.986   8.2237   33.151   8.3746   5.5432   0.7418   5.7343   0.7302 -0.1911783 1.040895 
1 1 1    9    7   11 o   13.062   0.4414  172.345   11.465  164.281   16.898  179.224   15.608   12.772   0.6615   13.351   0.5845 -0.5784693 0.8827509 
1 1 1    9    7   12 o   7.7836   0.5494   61.754   8.5221   67.327   12.002   56.087   12.103   8.1452   0.7367   7.4221   0.8153 0.7231112 1.098889 
1 1 1    9    7   13 o   7.2291   0.5377   54.010   7.6235   45.105   11.267   61.529   10.353   6.6569   0.8463   7.8014   0.6636 -1.144473 1.075402 
1 1 1    9    7   14 o   11.393   0.4504  130.753   10.246  134.809   14.995  127.200   14.033   11.557   0.6488   11.230   0.6248 0.3271046 0.9007043 
1 1 1    9    7   15 f   6.7024   0.6535   45.521   8.7114   52.630   13.016   39.754   11.724   7.1745   0.9071   6.2302   0.9409 0.9442701 1.306986 
1 1 1    9    7   16 o   5.1894   1.2763   28.947   13.154   0.0000   0.0000   28.947   13.154  ?   ?    5.1894   1.2763      ?      ? 
1 1 1    9    7   17 o   5.8413   0.8511   36.297   9.7674   42.300   13.594   29.890   14.043   6.4215   1.0585   5.2611   1.3330 1.160377 1.702157 
1 1 1    9    7   18 o   6.3483   0.8693   43.961   10.521   47.095   13.585   39.264   16.630   6.7446   1.0071   5.9520   1.4173 0.7926478 1.738676 
1 1 1    9    7   19 o   4.1664   1.0716   14.308   12.329   2.3914   18.069   24.689   16.865   3.5025   1.4856   4.8303   1.5448 -1.327738 2.143186 
1 1 1    9    7   20 o   3.8060   1.2157  -5.1781   16.796  -1.6660   18.909 -18.3079   36.561   3.4040   1.4824   4.2080   1.9271 -0.8040004 2.431305 
1 1 1    9    7   21 o   4.0769   1.2077   3.8439   16.095   12.600   26.522  -1.2606   20.250   4.6065   1.8612   3.5473   1.5394 1.059221 2.415319 
1 1 1    9    7   22 o   5.8407   0.9697   35.679   12.668   11.807   17.075   64.904   18.892   3.8702   1.5162   7.8112   1.2093 -3.941080 1.939397 
1 1 1    9    7   23 o   3.7116   1.0656   10.141   12.436   15.935   18.341   5.2105   16.919   4.0420   1.5747   3.3811   1.4360 0.6609216 2.131177 
1 1 1    9    7   24 o   3.9758   1.5275   17.683   17.074   17.683   17.074   0.0000   0.0000   3.9758   1.5275  ?   ?       ?      ? 
1 1 1    9    7   25 o   4.3548   1.3614   13.869   19.627   3.3466   48.847   15.895   21.434   4.6164   2.1535   4.0932   1.6662 0.5232201 2.722794 
1 1 1    9    7   26 o   3.4014   1.0885  -0.1168   15.736  -0.3443   24.217   0.0494   20.704   3.4949   1.5882   3.3079   1.4891 0.1870899 2.177091 
1 1 1    9    7   27 o   3.8037   1.2143  -1.8262   20.727   14.381   24.996 -37.5000   37.084   4.1560   1.7542   3.4514   1.6797 0.7045677 2.428685 
1 1 1    9    8    1 o   38.969   1.5207  1531.63  118.519  1531.63  118.519   0.0000   0.0000   38.969   1.5207  ?   ?       ?      ? 
1 1 1    9    8    2 o   21.137   0.7354  447.560   31.035  413.605   42.770  485.316   45.101   20.291   1.0539   21.983   1.0258 -1.691401 1.470728 
1 1 1    9    8    3 o   12.703   0.5844  151.352   13.203  185.100   26.487  140.193   15.231   13.576   0.9755   11.829   0.6438 1.746772 1.168785 
1 1 1    9    8    4 o   24.522   0.7400  602.874   35.832  618.553   55.572  591.718   46.879   24.782   1.1212   24.261   0.9661 0.5213585 1.480039 
1 1 1    9    8    5 o   9.8659   0.4333   96.656   8.3847  102.498   13.390   92.888   10.754   10.106   0.6625   9.6257   0.5586 0.4804735 0.8665574 
1 1 1    9    8    6 o   9.8919   0.4217   97.983   8.3004   96.510   11.156   99.810   12.423   9.8101   0.5686   9.9736   0.6228 -0.1635132 0.8433139 
1 1 1    9    8    7 o   18.220   0.4417  332.864   16.091  341.264   23.136  324.993   22.395   18.442   0.6273   17.997   0.6222 0.4445248 0.8834988 
1 1 1    9    8    8 o   8.3697   0.4108   70.351   6.8721   69.243   9.8392   71.407   9.6024   8.3047   0.5924   8.4347   0.5692 -0.1300735 0.8215395 
1 1 1    9    8    9 o   15.593   0.4269  244.309   13.278  243.179   18.105  245.623   19.532   15.557   0.5819   15.630   0.6248 -0.7234001E-01 0.8538141 
1 1 1    9    8   10 o   11.819   0.5829  141.524   12.116  141.100   23.606  141.676   14.117   11.773   1.0026   11.865   0.5949 -0.9249210E-01 1.165807 
1 1 1    9    8   11 o   13.522   0.5176  186.680   13.191  189.408   16.222  181.356   22.664   13.701   0.5920   13.344   0.8492 0.3572607 1.035209 
1 1 1    9    8   12 o   10.834   0.4879  118.524   10.570  122.499   15.079  114.683   14.821   11.014   0.6846   10.655   0.6955 0.3588257 0.9758856 
1 1 1    9    8   13 o   5.7038   0.8288   34.753   9.0590   35.182   11.984   34.182   13.838   5.7676   1.0786   5.6400   1.2587 0.1275406 1.657571 
1 1 1    9    8   14 o   4.1273   0.8719   17.909   7.7842   19.811   10.742   15.806   11.296   4.3155   1.2007   3.9392   1.2647 0.3762219 1.743899 
1 1 1    9    8   15 o   8.5652   0.5120   73.883   8.6938   88.700   12.794   61.173   11.850   9.3645   0.6831   7.7659   0.7629 1.598557 1.024080 
1 1 1    9    8   16 o   4.5918   0.9395   22.801   9.1860   25.989   12.000   18.288   14.276   4.9174   1.2248   4.2662   1.4250 0.6512136 1.879051 
1 1 1    9    8   17 o   5.9167   1.0505   37.596   12.350   40.009   18.600   35.693   16.517   6.0787   1.5308   5.7546   1.4389 0.3240619 2.100918 
1 1 1    9    8   18 o   5.2400   1.0188   27.272   10.531   21.443   12.760   39.724   18.649   4.4811   1.3286   5.9989   1.5450 -1.517714 2.037662 
1 1 1    9    8   19 o   4.2480   1.1505   14.536   14.623 -11.9000   27.737   24.711   17.209   3.7010   1.6887   4.7950   1.5629 -1.094025 2.300945 
1 1 1    9    8   20 o   2.9873   0.9285  -2.1877   10.659  -5.3411   16.494   0.0737   13.968   2.9882   1.3384   2.9864   1.2872 0.1887560E-02 1.856947 
1 1 1    9    8   21 o   5.6918   1.1515   33.844   14.274   21.240   19.468   48.495   20.991   4.7143   1.6610   6.6694   1.5951 -1.955115 2.302922 
1 1 1    9    8   22 o   5.2195   1.0716   17.337   14.132  -6.7563   17.656   60.283   23.573   3.0670   1.3784   7.3720   1.6410 -4.305052 2.143126 
1 1 1    9    8   23 o   4.6494   1.1284   23.463   12.864   16.607   17.582   31.361   18.870   4.1299   1.5587   5.1689   1.6320 -1.039025 2.256787 
1 1 1    9    8   24 o   4.2618   1.3636   4.6886   22.226 -12.8943   48.483   9.3671   25.009   4.4726   2.1053   4.0510   1.7338 0.4215965 2.727287 
1 1 1    9    8   25 o   3.9423   1.2425   6.0417   17.261   22.324   34.504   0.6064   19.935   4.5948   2.0016   3.2897   1.4726 1.305078 2.484957 
1 1 1    9    8   26 o   4.3881   1.2537   23.724   16.923   26.710   20.813   17.900   29.071   4.5253   1.6984   4.2508   1.8446 0.2745304 2.507379 
1 1 1    9    9    0 f   8.6289   0.8111   76.551   13.714   76.551   13.714   0.0000   0.0000   8.6289   0.8111   8.6289   0.8111 -0.000000 0.000000 
1 1 1    9    9    1 o   6.8235   0.8419   45.924   11.040   39.800   13.946   56.203   18.068   6.1833   1.1706   7.4637   1.2104 -1.280466 1.683845 
1 1 1    9    9    2 o   26.465   0.6637  711.343   34.162  674.781   54.358  735.210   43.919   25.878   1.0503   27.053   0.8117 -1.175329 1.327409 
1 1 1    9    9    3 o   12.666   0.5642  160.266   14.232  141.223   19.351  182.700   21.004   11.850   0.8165   13.482   0.7790 -1.631718 1.128495 
1 1 1    9    9    4 o   14.135   0.4433  200.312   12.526  209.759   18.015  191.471   17.429   14.458   0.6230   13.812   0.6309 0.6452398 0.8866872 
1 1 1    9    9    5 o   12.572   0.4707  159.225   11.774  152.051   17.318  165.391   16.057   12.305   0.7037   12.839   0.6253 -0.5340281 0.9413465 
1 1 1    9    9    6 o   20.867   0.4962  436.018   20.572  425.963   27.416  448.976   31.122   20.597   0.6655   21.137   0.7362 -0.5395584 0.9924385 
1 1 1    9    9    7 o   15.777   0.4276  250.010   13.491  251.240   19.024  248.765   19.136   15.816   0.6014   15.737   0.6080 0.7884979E-01 0.8551787 
1 1 1    9    9    8 o   11.049   0.4194  121.507   9.2006  132.178   14.075  113.547   12.157   11.466   0.6138   10.631   0.5718 0.8350859 0.8388312 
1 1 1    9    9    9 o   13.578   0.4018  185.464   10.910  183.443   15.377  187.512   15.480   13.503   0.5694   13.652   0.5669 -0.1493073 0.8035272 
1 1 1    9    9   10 o   5.7136   0.6089   32.588   6.7006   31.099   8.3301   35.318   11.278   5.5428   0.7514   5.8844   0.9583 -0.3416796 1.217804 
1 1 1    9    9   11 o   11.709   0.5292  137.373   11.582  142.302   20.556  135.081   14.020   11.838   0.8682   11.579   0.6054 0.2592316 1.058416 
1 1 1    9    9   12 o   5.0042   1.0573   28.055   11.844   14.371   20.285   35.135   14.590   4.3067   1.6621   5.7017   1.3073 -1.395002 2.114634 
1 1 1    9    9   13 o   9.3125   0.5120   87.512   9.3920   88.962   14.652   86.501   12.236   9.3689   0.7820   9.2560   0.6610 0.1128664 1.023901 
1 1 1    9    9   14 o   7.8515   0.6009   66.354   8.9027   45.996   13.442   82.261   11.882   6.6879   1.0050   9.0150   0.6590 -2.327136 1.201779 
1 1 1    9    9   15 o   5.7809   0.9601   35.868   10.735   36.823   17.075   35.244   13.805   5.8235   1.4668   5.7384   1.2391 0.8503580E-01 1.920139 
1 1 1    9    9   16 o   5.4061   0.8444   31.476   8.9097   26.473   12.726   36.285   12.478   4.9601   1.2757   5.8522   1.1066 -0.8920574 1.688758 
1 1 1    9    9   17 o   5.0282   1.0059   29.013   10.938   16.432   18.444   35.838   13.585   4.2968   1.6015   5.7595   1.2174 -1.462776 2.011703 
1 1 1    9    9   18 o   6.7684   1.0010   61.543   13.866   10.924   24.375   85.759   16.859   4.3739   1.7782   9.1629   0.9200 -4.789038 2.002077 
1 1 1    9    9   19 o   4.2704   1.1196   15.726   12.876   20.146   17.199   10.090   19.421   4.5231   1.5632   4.0177   1.6034 0.5054207 2.239261 
1 1 1    9    9   20 o   6.2274   1.1873   46.291   15.681   27.295   26.027   57.115   19.647   5.2293   1.9106   7.2256   1.4101 -1.996357 2.374667 
1 1 1    9    9   21 o   4.5307   1.1983   17.711   13.073   24.070   26.256   15.614   15.074   5.0209   1.9024   4.0405   1.4574 0.9803491 2.396531 
1 1 1    9    9   22 o   4.0289   1.5782   13.698   18.498   0.0000   0.0000   13.698   18.498  ?   ?    4.0289   1.5782      ?      ? 
1 1 1    9    9   23 o   4.6486   1.2023   25.906   14.512   26.804   18.961   24.636   22.548   4.6956   1.6402   4.6016   1.7583 0.9398508E-01 2.404586 
1 1 1    9    9   24 o   5.3249   1.3220   32.915   17.407   23.157   22.522   47.393   27.432   4.6213   1.7593   6.0285   1.9737 -1.407240 2.643969 
1 1 1    9    9   25 f   5.0054   1.4954   31.540   26.117   40.506   29.971   3.2482   53.237   5.3595   2.0321   4.6514   2.1944 0.7080803 2.990844 
1 1 1    9    9   26 o   3.6774   1.2397  -3.1544   17.569  -0.0833   18.560 -29.6273   54.492   3.1889   1.4246   4.1659   2.0293 -0.9770272 2.479474 
1 1 1    9   10    0 o   4.2641   0.8156   21.765   6.0172   19.681   8.2869   24.089   8.7514   3.9840   1.1938   4.5443   1.1117 -0.000000 0.000000 
1 1 1    9   10    1 o   23.425   0.9672  506.529   34.338  481.746   37.400  639.596   86.660   21.880   0.8546   24.970   1.7353 -3.089598 1.934340 
1 1 1    9   10    2 f   19.830   0.9104  395.961   36.107  395.961   36.107   0.0000   0.0000   19.830   0.9104  ?   ?       ?      ? 
1 1 1    9   10    3 f   20.651   0.6483  431.158   24.650  425.300   44.458  433.758   29.619   20.521   1.0832   20.782   0.7126 -0.2612610 1.296624 
1 1 1    9   10    4 o   18.136   0.5486  328.301   19.276  321.223   24.281  340.365   31.699   17.885   0.6788   18.387   0.8620 -0.5017643 1.097178 
1 1 1    9   10    5 o   6.7824   0.5075   46.791   6.8011   39.778   9.8345   53.220   9.4157   6.2861   0.7822   7.2787   0.6468 -0.9925923 1.015007 
1 1 1    9   10    6 o   10.925   0.5290  124.598   11.025  103.252   17.585  138.422   14.151   10.112   0.8695   11.738   0.6028 -1.625819 1.058065 
1 1 1    9   10    7 o   20.668   0.5429  436.785   21.700  407.593   34.847  455.274   27.733   20.070   0.8681   21.266   0.6520 -1.195936 1.085734 
1 1 1    9   10    8 o   10.711   0.4593  115.505   9.8076  114.674   13.333  116.485   14.477   10.672   0.6247   10.750   0.6734 -0.7800007E-01 0.9185134 
1 1 1    9   10    9 o   10.880   0.8125  130.367   12.059  110.044   31.152  133.948   13.078   10.228   1.5229   11.532   0.5670 -1.304502 1.625067 
1 1 1    9   10   10 o   11.522   0.4702  134.588   10.548  131.169   16.864  136.785   13.520   11.389   0.7404   11.655   0.5800 -0.2664948 0.9404951 
1 1 1    9   10   11 o   5.9861   0.6853   37.877   7.5487   39.348   9.3918   35.194   12.688   6.2280   0.7540   5.7443   1.1446 0.4836707 1.370595 
1 1 1    9   10   12 o   6.9167   0.5804   48.841   7.9529   51.007   10.694   46.160   11.896   7.0974   0.7534   6.7361   0.8830 0.3612771 1.160713 
1 1 1    9   10   13 o   4.8953   0.9255   25.982   9.1063   24.591   14.675   26.853   11.613   4.7922   1.4257   4.9985   1.1805 -0.2062626 1.850982 
1 1 1    9   10   14 o   3.7693   0.8629   14.381   7.4270   13.054   11.138   15.443   9.9659   3.6802   1.2586   3.8584   1.1809 -0.1781824 1.725886 
1 1 1    9   10   15 o   6.1992   0.6846   40.546   8.1164   45.356   10.955   34.693   12.085   6.6802   0.8200   5.7182   1.0966 0.9620237 1.369242 
1 1 1    9   10   16 o   6.1966   0.8586   43.237   9.9412   51.710   12.653   29.570   16.070   7.1389   0.8862   5.2543   1.4710 1.884599 1.717282 
1 1 1    9   10   17 o   6.0823   0.8218   39.170   9.6931   52.370   14.069   27.242   13.374   7.1477   0.9841   5.0169   1.3164 2.130815 1.643597 
1 1 1    9   10   18 o   6.5853   0.8013   46.422   10.136   57.421   14.449   35.764   14.224   7.4546   0.9691   5.7159   1.2765 1.738667 1.602681 
1 1 1    9   10   19 o   5.6415   1.1816   35.700   14.325   32.427   20.569   38.782   19.963   5.4128   1.7032   5.8702   1.6381 -0.4574423 2.363148 
1 1 1    9   10   20 f   5.1042   1.0948   27.312   12.332   33.685   17.507   21.036   17.375   5.5883   1.5242   4.6201   1.5720 0.9682355 2.189609 
1 1 1    9   10   21 o   5.4917   1.1641   33.710   14.353   43.755   19.463   21.735   21.251   6.2503   1.5615   4.7330   1.7269 1.517355 2.328185 
1 1 1    9   10   22 o   5.1887   1.3606   31.045   15.456   0.5906   52.655   33.917   16.168   4.9876   2.2947   5.3899   1.4626 -0.4022751 2.721157 
1 1 1    9   10   23 o   4.5109   1.2420   23.325   16.219   33.794   24.489   15.145   21.648   5.0138   1.8500   4.0080   1.6576 1.005756 2.483981 
1 1 1    9   10   24 o   3.7626   1.2057  -1.9747   20.280 -19.9000   30.062   12.998   27.474   3.3690   1.6066   4.1561   1.7983 -0.7870135 2.411453 
1 1 1    9   10   25 o   4.7452   1.2583   29.392   17.249   41.051   22.699   13.457   26.536   5.4272   1.7962   4.0633   1.7627 1.363982 2.516685 
1 1 1    9   10   26 o   3.1941   1.0138   0.8135   11.765   2.9482   13.268  -7.0366   25.443   2.9508   1.2629   3.4374   1.5864 -0.4866021 2.027656 
1 1 1    9   11    0 o   3.4440   0.9661   17.037   6.5783   13.400   11.517   18.799   8.0144   3.0060   1.5285   3.8820   1.1821 -0.000000 0.000000 
1 1 1    9   11    1 o   30.440   0.7566  939.597   45.773  959.871   61.763  914.895   68.175   30.827   1.0018   30.054   1.1342 0.7730923 1.513271 
1 1 1    9   11    2 o   28.567   0.7959  826.664   45.452  854.110   65.457  801.108   63.162   29.024   1.1276   28.110   1.1235 0.9135380 1.591780 
1 1 1    9   11    3 o   10.759   0.5261  116.077   11.203  119.712   17.242  113.422   14.739   10.900   0.7910   10.619   0.6940 0.2809629 1.052245 
1 1 1    9   11    4 o   21.028   0.6044  448.711   24.689  456.432   31.538  436.490   39.677   21.288   0.7407   20.769   0.9552 0.5191765 1.208761 
1 1 1    9   11    5 o   5.4207   0.5847   29.630   6.3297   30.624   9.2500   28.754   8.6801   5.5053   0.8401   5.3362   0.8133 0.1690507 1.169303 
1 1 1    9   11    6 o   19.361   0.4482  377.509   17.271  380.271   25.753  375.251   23.283   19.418   0.6631   19.304   0.6031 0.1145020 0.8963488 
1 1 1    9   11    7 o   11.150   0.4445  125.774   9.6536  122.146   15.406  128.119   12.387   11.009   0.6997   11.292   0.5485 -0.2828560 0.8890600 
1 1 1    9   11    8 o   12.042   0.4618  146.779   11.067  147.669   14.950  145.698   16.462   12.090   0.6183   11.994   0.6862 0.9519100E-01 0.9236996 
1 1 1    9   11    9 o   15.282   0.4193  234.908   12.793  230.318   17.519  240.152   18.725   15.125   0.5792   15.439   0.6064 -0.3145056 0.8385326 
1 1 1    9   11   10 o   5.0586   0.8108   27.225   7.8534   26.609   10.015   28.208   12.655   5.0041   1.0348   5.1130   1.2484 -0.1089501 1.621547 
1 1 1    9   11   11 o   6.4102   0.6377   41.399   7.9043   43.535   13.093   40.174   9.9151   6.5254   1.0032   6.2950   0.7875 0.2304192 1.275400 
1 1 1    9   11   12 o   3.6982   0.9404   12.207   8.8398   13.894   13.178   10.826   11.919   3.8605   1.3659   3.5359   1.2928 0.3246117 1.880704 
1 1 1    9   11   13 f   8.6670   0.6216   74.977   10.642   93.853   16.286   60.913   14.058   9.6055   0.8477   7.7285   0.9095 1.876971 1.243299 
1 1 1    9   11   14 o   7.1162   0.7023   51.520   9.9144   61.322   14.566   43.059   13.533   7.7519   0.9395   6.4806   1.0441 1.271335 1.404600 
1 1 1    9   11   15 o   11.541   0.6072  135.228   14.009  138.294   19.712  132.097   19.914   11.676   0.8441   11.405   0.8730 0.2702532 1.214378 
1 1 1    9   11   16 o   3.9384   1.0969   7.2079   11.735   23.800   22.509   1.0145   13.752   4.8693   1.7772   3.0075   1.2864 1.861823 2.193884 
1 1 1    9   11   17 o   3.8167   1.0094   11.344   10.753   18.407   15.034   3.9467   15.386   4.2860   1.4623   3.3474   1.3920 0.9385962 2.018848 
1 1 1    9   11   18 o   4.4041   1.0765   17.316   13.071   30.481   16.589  -4.2432   21.228   5.3047   1.4978   3.5035   1.5466 1.801255 2.153043 
1 1 1    9   11   19 o   3.6767   1.0423   6.1442   12.432  -7.1309   18.914   16.241   16.495   3.1646   1.4241   4.1887   1.5225 -1.024132 2.084696 
1 1 1    9   11   20 o   3.5118   1.0379   4.1241   11.693   8.8246   19.779   1.5987   14.498   3.9105   1.5971   3.1131   1.3259 0.7973926 2.075776 
1 1 1    9   11   21 o   5.1923   1.1140   30.539   12.603   28.293   18.468   32.496   17.241   5.0331   1.6172   5.3515   1.5326 -0.3183537 2.228046 
1 1 1    9   11   22 o   5.4316   2.1832   37.600   36.289   0.0000   0.0000   37.600   36.289  ?   ?    5.4316   2.1832      ?      ? 
1 1 1    9   11   23 o   7.8147   1.7135   94.311   30.057  101.461   34.175   69.885   63.164   8.9285   1.9669   6.7009   2.8062 2.227565 3.426902 
1 1 1    9   11   24 o   3.3747   1.1071  -4.4955   16.388 -27.5953   35.087   1.9501   18.534   3.4750   1.6775   3.2743   1.4453 0.2007370 2.214235 
1 1 1    9   11   25 o   4.2709   1.3288   15.903   22.231   22.880   29.841   7.2000   33.326   4.4719   1.9034   4.0698   1.8547 0.4021058 2.657578 
1 1 1    9   12    0 o   11.202   0.8645  127.536   18.000  119.200   22.182  143.609   30.801   10.724   1.0579   11.679   1.3677 -0.000000 0.000000 
1 1 1    9   12    1 o   7.9312   0.4778   63.146   7.5592   56.956   10.420   70.023   10.983   7.5207   0.6928   8.3416   0.6583 -0.8209615 0.9556617 
1 1 1    9   12    2 o   6.5822   0.8364   43.702   10.629   33.900   13.880   57.600   16.527   5.6458   1.2610   7.5185   1.0991 -1.872643 1.672796 
1 1 1    9   12    3 o   4.1900   0.8181   17.151   6.5809   22.540   12.304   14.991   7.7886   4.6085   1.2860   3.7714   1.0117 0.8371508 1.636261 
1 1 1    9   12    4 o   15.173   0.7965  244.927   16.172  223.238   43.712  248.367   17.407   14.632   1.4937   15.714   0.5539 -1.081507 1.593091 
1 1 1    9   12    5 o   16.509   0.4521  275.417   14.687  268.098   22.757  280.642   19.227   16.310   0.6976   16.708   0.5754 -0.3978672 0.9042986 
1 1 1    9   12    6 o   11.645   0.4163  136.331   9.6209  139.201   14.607  134.131   12.786   11.748   0.6217   11.542   0.5539 0.2057581 0.8326382 
1 1 1    9   12    7 o   11.155   0.5411  127.058   11.817  122.142   18.520  130.434   15.348   10.954   0.8453   11.356   0.6757 -0.4017134 1.082205 
1 1 1    9   12    8 f   13.709   0.4390  189.405   12.029  192.540   17.381  186.524   16.665   13.816   0.6290   13.602   0.6126 0.2145500 0.8780352 
1 1 1    9   12    9 o   5.5103   0.8170   31.624   8.3108   31.088   10.027   32.800   14.855   5.5205   0.9081   5.5001   1.3585 0.2037811E-01 1.634052 
1 1 1    9   12   10 o   5.0516   0.7401   27.190   7.2080   25.349   10.638   28.753   9.8008   4.8750   1.1153   5.2283   0.9731 -0.3533559 1.480105 
1 1 1    9   12   11 o   3.8350   0.8499   14.192   7.3110   20.675   11.410   9.6772   9.5226   4.4032   1.2419   3.2668   1.1605 1.136330 1.699744 
1 1 1    9   12   12 f   5.0490   0.7543   27.779   7.4058   32.699   9.7169   20.960   11.439   5.6678   0.8572   4.4302   1.2414 1.237592 1.508576 
1 1 1    9   12   13 o   9.8081   0.6194   96.344   12.009   88.587   15.607  107.601   18.801   9.3392   0.8356   10.277   0.9147 -0.9378691 1.238892 
1 1 1    9   12   14 o   4.6789   0.8874   23.416   10.030   1.7337   15.368   39.506   13.238   3.2461   1.3731   6.1116   1.1245 -2.865517 1.774753 
1 1 1    9   12   15 f   4.4353   1.0765   19.237   12.699   0.8000   20.950   29.944   15.966   3.6508   1.5750   5.2198   1.4679 -1.569003 2.153016 
1 1 1    9   12   16 o   5.2932   0.9718   30.253   10.395   27.167   14.384   33.626   15.038   5.0169   1.3871   5.5694   1.3615 -0.5525122 1.943661 
1 1 1    9   12   17 o   4.1538   1.1119   14.491   12.445   14.774   15.830   14.034   20.137   4.0537   1.4887   4.2540   1.6521 -0.2003155 2.223874 
1 1 1    9   12   18 o   5.4745   1.0802   33.625   12.272   34.183   17.631   33.099   17.092   5.5151   1.5396   5.4339   1.5155 0.8120060E-01 2.160377 
1 1 1    9   12   19 o   4.7430   1.3145   14.260   14.636   11.883   16.148   25.198   34.642   3.9137   1.4898   5.5723   2.1661 -1.658681 2.628950 
1 1 1    9   12   20 o   4.2416   1.1605   8.4686   15.668   28.022   21.745 -12.6408   22.594   5.1761   1.7586   3.3071   1.5147 1.868921 2.321007 
1 1 1    9   12   21 o   4.7254   1.1979   24.809   14.401   22.494   21.410   26.721   19.460   4.6132   1.7243   4.8377   1.6633 -0.2245131 2.395781 
1 1 1    9   12   22 o   5.3774   1.2007   38.581   14.714   44.969   20.233   31.410   21.435   5.8592   1.6541   4.8956   1.7410 0.9636197 2.401499 
1 1 1    9   12   23 o   5.9978   1.2139   48.198   15.386   52.551   19.210   40.407   25.698   6.5451   1.4997   5.4505   1.9092 1.094629 2.427804 
1 1 1    9   12   24 o   3.9168   1.3032  -1.2178   21.905   0.5081   24.343  -8.5634   50.221   3.5378   1.6016   4.2959   2.0562 -0.7580981 2.606367 
1 1 1    9   12   25 o   4.1535   1.2778   11.689   19.397   11.682   24.525   11.700   31.699   4.0180   1.7182   4.2890   1.8919 -0.2710109 2.555649 
1 1 1    9   13    0 o   2.5482   1.3791   9.3508   9.8321   0.0000   0.0000   9.3508   9.8321   2.5482   1.3791   2.5482   1.3791 -0.000000 0.000000 
1 1 1    9   13    1 o   6.1424   0.5787   37.774   6.9948   48.233   10.424   29.208   9.4339   6.9135   0.7539   5.3713   0.8782 1.542167 1.157398 
1 1 1    9   13    2 o   9.4982   0.6533   91.947   11.954   93.214   15.074   89.800   19.625   9.6054   0.7847   9.3909   1.0449 0.2144804 1.306687 
1 1 1    9   13    3 o   10.958   0.4312  122.049   9.2071  116.018   14.581  126.048   11.874   10.721   0.6800   11.195   0.5303 -0.4742985 0.8623514 
1 1 1    9   13    4 f   6.8603   0.7706   47.846   10.574   0.0000   0.0000   47.846   10.574  ?   ?    6.8603   0.7706      ?      ? 
1 1 1    9   13    5 o   10.026   0.4704  100.998   9.3829   96.436   12.536  106.808   14.148   9.7739   0.6413   10.279   0.6882 -0.5048943 0.9407088 
1 1 1    9   13    6 o   9.0975   0.4447   83.487   8.0871   86.018   11.388   80.911   11.486   9.2382   0.6164   8.9569   0.6412 0.2813101 0.8894025 
1 1 1    9   13    7 o   15.197   0.4954  233.400   14.323  232.426   17.699  235.247   24.381   15.180   0.5829   15.215   0.8012 -0.3420448E-01 0.9908551 
1 1 1    9   13    8 o   5.1136   0.7363   28.926   7.3678   39.743   10.037   16.287   10.849   6.2584   0.8019   3.9688   1.2351 2.289593 1.472579 
1 1 1    9   13    9 o   6.6851   0.6867   44.315   8.7540   33.403   11.260   60.991   13.919   5.6294   1.0383   7.7408   0.8991 -2.111379 1.373490 
1 1 1    9   13   10 o   9.7517   0.5115   95.926   9.9382  101.682   14.851   91.258   13.374   10.012   0.7417   9.4915   0.7045 0.5204630 1.022949 
1 1 1    9   13   11 o   4.5697   1.1279   22.334   10.246   22.334   10.246   0.0000   0.0000   4.5697   1.1279  ?   ?       ?      ? 
1 1 1    9   13   12 o   5.3097   0.7938   28.242   7.9234   37.718   13.425   23.177   9.8154   5.9550   1.1689   4.6644   1.0743 1.290553 1.587605 
1 1 1    9   13   13 o   8.7851   0.5413   78.045   9.4706   76.660   12.767   79.739   14.122   8.7033   0.7335   8.8669   0.7963 -0.1636457 1.082655 
1 1 1    9   13   14 o   11.676   0.4617  137.899   10.771  131.473   15.291  144.227   15.174   11.403   0.6705   11.950   0.6349 -0.5470810 0.9234004 
1 1 1    9   13   15 f   11.409   0.5202  132.501   11.761  126.278   17.624  137.496   15.791   11.155   0.7899   11.663   0.6770 -0.5074701 1.040324 
1 1 1    9   13   16 o   6.3277   1.1175   42.395   13.575   55.700   23.385   35.632   16.672   6.9976   1.6900   5.6577   1.4626 1.339895 2.235040 
1 1 1    9   13   17 o   6.4291   1.0140   45.618   12.556   45.044   19.584   46.020   16.362   6.3510   1.5544   6.5072   1.3026 -0.1561923 2.028088 
1 1 1    9   13   18 o   4.7912   1.2923   19.456   14.024   4.5278   37.837   21.834   15.100   4.9813   2.1323   4.6011   1.4607 0.3802323 2.584586 
1 1 1    9   13   19 o   5.3442   1.1505   29.224   15.199   6.9711   20.990   53.757   22.039   3.8647   1.6180   6.8236   1.6361 -2.958959 2.301021 
1 1 1    9   13   20 f   4.5794   1.1655  -9.0533   16.815   62.410   29.720 -42.6989   20.392   6.8416   2.0275   2.3172   1.1501 4.524432 2.330935 
1 1 1    9   13   21 o   3.3356   1.5447  -8.5248   24.432  -8.5248   24.432   0.0000   0.0000   3.3356   1.5447  ?   ?       ?      ? 
1 1 1    9   13   22 o   3.9730   1.2171   5.3072   18.056   14.019   25.792  -3.0667   25.286   4.3032   1.7969   3.6428   1.6422 0.6603510 2.434281 
1 1 1    9   13   23 o   5.2601   1.4261   38.650   21.100   41.622   27.785   34.600   32.432   5.4347   1.9759   5.0855   2.0570 0.3491344 2.852220 
1 1 1    9   13   24 o   4.6962   1.5369   19.176   31.479   32.285   58.915   13.939   37.240   5.0381   2.3552   4.3542   1.9751 0.6838698 3.073741 
1 1 1    9   14    0 o   20.993   0.9762  448.000   40.783  448.000   40.783   0.0000   0.0000   20.993   0.9762   20.993   0.9762 -0.000000 0.000000 
1 1 1    9   14    1 o   25.560   0.6384  678.379   31.378  722.405   40.083  608.700   50.426   26.720   0.7500   24.400   1.0333 2.320246 1.276828 
1 1 1    9   14    2 o   20.329   0.6837  419.228   27.721  380.000   37.911  464.300   40.637   19.306   0.9819   21.352   0.9516 -2.046669 1.367325 
1 1 1    9   14    3 o   18.060   0.4863  330.286   17.505  342.868   24.079  316.181   25.494   18.434   0.6531   17.685   0.7208 0.7490368 0.9726509 
1 1 1    9   14    4 o   9.7023   0.6990   91.350   9.6420  103.745   25.656   89.311   10.405   9.9887   1.2843   9.4159   0.5525 0.5728083 1.398068 
1 1 1    9   14    5 o   3.6844   0.7972   13.891   6.5959   18.196   9.2867   9.5075   9.3700   4.1310   1.1032   3.2379   1.1511 0.8930163 1.594408 
1 1 1    9   14    6 o   5.8803   0.8250   34.879   8.0098   39.077   17.216   33.719   9.0487   5.9943   1.4515   5.7663   0.7846 0.2280021 1.650014 
1 1 1    9   14    7 o   9.1424   0.5684   84.983   10.364   91.278   14.555   78.507   14.762   9.4925   0.7666   8.7922   0.8395 0.7002964 1.136889 
1 1 1    9   14    8 o   13.551   0.4635  185.521   12.519  186.437   17.053  184.451   18.439   13.592   0.6273   13.509   0.6825 0.8377934E-01 0.9269604 
1 1 1    9   14    9 o   14.147   0.4759  202.255   13.357  205.942   20.294  199.438   17.742   14.250   0.7121   14.044   0.6317 0.2058477 0.9518705 
1 1 1    9   14   10 o   3.5573   1.4860   3.8000   17.648   3.8000   17.648   0.0000   0.0000   3.5573   1.4860  ?   ?       ?      ? 
1 1 1    9   14   11 o   19.285   0.4189  373.517   16.125  346.002   22.047  405.170   23.647   18.524   0.5951   20.047   0.5898 -1.522844 0.8378386 
1 1 1    9   14   12 f   9.4409   0.5011   90.637   9.3444   86.377   14.190   93.899   12.417   9.2349   0.7683   9.6469   0.6436 -0.4119635 1.002218 
1 1 1    9   14   13 o   14.048   0.4366  199.324   12.265  194.426   17.310  204.262   17.381   13.874   0.6238   14.223   0.6110 -0.3495064 0.8731945 
1 1 1    9   14   14 o   13.709   0.4420  190.408   12.068  174.388   17.300  205.595   16.844   13.138   0.6584   14.280   0.5898 -1.141561 0.8839149 
1 1 1    9   14   15 o   4.9884   1.3441   27.381   13.712   0.0000   0.0000   27.381   13.712  ?   ?    4.9884   1.3441      ?      ? 
1 1 1    9   14   16 o   5.2372   0.9952   31.991   11.878   8.9480   19.523   45.532   14.966   3.9445   1.5958   6.5300   1.1898 -2.585506 1.990490 
1 1 1    9   14   17 o   5.6959   1.0415   35.397   11.976   38.149   16.878   32.607   16.995   5.9186   1.4397   5.4732   1.5055 0.4454818 2.083076 
1 1 1    9   14   18 f   6.7676   1.0227   55.141   13.318   67.920   16.769   33.316   21.915   8.0794   1.0378   5.4559   1.7626 2.623503 2.045435 
1 1 1    9   14   19 o   4.7868   0.9853   18.728   11.999  -2.5631   15.880   47.056   18.317   3.0508   1.3427   6.5227   1.4424 -3.471895 1.970590 
1 1 1    9   14   20 o   6.3195   1.0843   48.946   13.271   53.291   15.905   38.987   24.079   7.0256   1.1319   5.6135   1.8497 1.412125 2.168527 
1 1 1    9   14   21 o   3.9662   1.1842   9.4646   16.319   15.716   22.586   2.6349   23.606   4.2179   1.7129   3.7145   1.6358 0.5034978 2.368500 
1 1 1    9   14   22 o   6.0852   2.0231   55.070   28.782   0.0000   0.0000   55.070   28.782  ?   ?    6.0852   2.0231      ?      ? 
1 1 1    9   14   23 o   5.6651   1.2612   47.840   17.041   29.184   30.985   55.929   20.403   4.7417   1.9738   6.5885   1.5706 -1.846848 2.522459 
1 1 1    9   14   24 o   4.2258   1.1336   11.848   14.971   39.466   22.629  -9.6499   19.965   5.4642   1.7927   2.9874   1.3880 2.476808 2.267224 
1 1 1    9   15    0 o   8.7129   1.0901   80.400   18.190   80.400   18.190   0.0000   0.0000   8.7129   1.0901   8.7129   1.0901 -0.000000 0.000000 
1 1 1    9   15    1 f   35.520   0.8409  1303.95   59.738  1315.40   84.843  1292.70   84.125   35.674   1.1891   35.365   1.1894 0.3094101 1.681870 
1 1 1    9   15    2 o   18.948   0.4481  362.083   16.954  367.184   24.773  357.589   23.252   19.069   0.6496   18.827   0.6175 0.2419930 0.8962515 
1 1 1    9   15    3 o   4.2167   0.8031   19.384   6.6034   16.000   12.288   20.758   7.8301   3.9968   1.3215   4.4365   0.9129 -0.4397078 1.606191 
1 1 1    9   15    4 o   16.199   0.5792  264.360   18.764   0.0000   0.0000  264.360   18.764  ?   ?    16.199   0.5792      ?      ? 
1 1 1    9   15    5 o   15.264   0.4087  234.743   12.455  235.003   17.113  234.449   18.160   15.277   0.5601   15.252   0.5953 0.2483082E-01 0.8173971 
1 1 1    9   15    6 o   17.650   0.4546  316.486   15.893  298.066   23.760  331.402   21.381   17.169   0.6920   18.131   0.5896 -0.9622021 0.9091063 
1 1 1    9   15    7 o   9.4749   0.5207   90.893   9.8382   94.202   14.584   88.130   13.327   9.6286   0.7573   9.3211   0.7149 0.3074446 1.041460 
1 1 1    9   15    8 o   5.7446   0.6232   33.609   7.1571   32.573   10.112   34.649   10.132   5.6543   0.8942   5.8348   0.8682 -0.1804752 1.246322 
1 1 1    9   15    9 o   16.049   0.3984  259.567   12.779  251.656   18.252  267.173   17.897   15.806   0.5774   16.292   0.5493 -0.4856091 0.7968810 
1 1 1    9   15   10 o   6.3827   0.9971   39.834   11.264   55.317   22.150   34.433   13.081   7.0934   1.5995   5.6720   1.1911 1.421353 1.994213 
1 1 1    9   15   11 o   10.898   0.6083  125.766   12.610   99.065   19.832  143.889   16.338   9.8561   1.0061   11.941   0.6841 -2.084758 1.216662 
1 1 1    9   15   12 o   6.6124   0.7338   46.313   9.3457   38.358   13.279   54.121   13.155   5.9692   1.1541   7.2555   0.9066 -1.286328 1.467561 
1 1 1    9   15   13 f   7.7302   0.5721   60.650   8.8279   61.133   12.921   60.227   12.090   7.7555   0.8330   7.7048   0.7845 0.5069733E-01 1.144295 
1 1 1    9   15   14 o   9.2917   0.5775   88.970   10.616   83.644   15.939   93.216   14.231   9.0219   0.8834   9.5615   0.7442 -0.5396605 1.155047 
1 1 1    9   15   15 o   8.6699   0.5761   76.469   9.9691   83.004   14.267   70.234   13.936   9.0363   0.7894   8.3034   0.8392 0.7328615 1.152115 
1 1 1    9   15   16 o   4.9131   1.0228   25.639   11.167   15.985   15.731   35.446   15.855   4.1368   1.4893   5.6895   1.4023 -1.552711 2.045596 
1 1 1    9   15   17 o   5.3638   1.2657   28.247   15.424   21.058   19.034   42.000   26.325   4.6203   1.6408   6.1074   1.9275 -1.487099 2.531329 
1 1 1    9   15   18 o   4.6745   1.1750   20.443   14.703   4.8172   23.251   30.854   18.979   4.0167   1.6934   5.3323   1.6293 -1.315594 2.349953 
1 1 1    9   15   19 f   5.2241   1.4314   29.885   20.963   30.832   26.336   28.249   34.631   5.1960   1.9183   5.2522   2.1252 -0.5613422E-01 2.862865 
1 1 1    9   15   20 o   3.8532   1.1097   11.322   10.759   8.2834   11.867   25.344   25.494   3.1437   1.2537   4.5626   1.8313 -1.418822 2.219386 
1 1 1    9   15   21 o   3.6791   1.2377 -16.9209   23.210 -32.1865   43.642 -10.9000   27.408   3.8769   1.8713   3.4813   1.6203 0.3956053 2.475329 
1 1 1    9   15   22 o   3.8303   1.5420   14.037   18.134   14.037   18.134   0.0000   0.0000   3.8303   1.5420  ?   ?       ?      ? 
1 1 1    9   15   23 o   6.7956   1.3972   60.324   18.450   83.000   35.598   51.995   21.574   7.2932   2.2319   6.2981   1.6813 0.9951224 2.794304 
1 1 1    9   16    1 f   13.786   0.5866  194.772   15.814  202.151   20.568  184.100   24.734   14.133   0.7276   13.440   0.9202 0.6935968 1.173128 
1 1 1    9   16    2 o   30.324   0.5784  941.065   33.332  910.221   56.224  957.780   41.390   29.862   0.9414   30.786   0.6722 -0.9235764 1.156749 
1 1 1    9   16    3 o   19.870   0.4850  400.259   19.178  390.939   28.394  408.079   26.007   19.644   0.7227   20.096   0.6471 -0.4517460 0.9700515 
1 1 1    9   16    4 o   26.619   0.6958  718.130   37.040   0.0000   0.0000  718.130   37.040  ?   ?    26.619   0.6958      ?      ? 
1 1 1    9   16    5 o   9.1571   0.4783   86.733   8.5123   75.391   13.173   94.865   11.154   8.6165   0.7644   9.6976   0.5751 -1.081044 0.9565675 
1 1 1    9   16    6 f   14.462   0.4305  210.643   12.441  216.880   18.090  205.046   17.137   14.664   0.6168   14.261   0.6008 0.4025784 0.8610798 
1 1 1    9   16    7 f   11.434   0.4972  133.459   11.146  124.803   17.248  139.665   14.605   11.099   0.7770   11.769   0.6205 -0.6699762 0.9943851 
1 1 1    9   16    8 o   5.1505   0.9759   27.979   9.6850   0.0000   0.0000   27.979   9.6850  ?   ?    5.1505   0.9759      ?      ? 
1 1 1    9   16    9 o   14.180   0.4477  201.453   12.587  192.722   16.591  213.290   19.318   13.827   0.5999   14.533   0.6646 -0.7060747 0.8953480 
1 1 1    9   16   10 o   8.5714   0.5725   73.872   9.7643   64.353   13.250   85.183   14.444   7.9686   0.8314   9.1742   0.7872 -1.205662 1.144972 
1 1 1    9   16   11 o   15.327   0.4266  237.582   13.065  228.599   17.984  247.621   19.012   15.022   0.5986   15.632   0.6081 -0.6093082 0.8532910 
1 1 1    9   16   12 f   5.6004   0.8634   32.929   9.3804   26.164   12.411   41.941   14.326   4.9268   1.2558   6.2739   1.1851 -1.347109 1.726726 
1 1 1    9   16   13 o   6.1423   1.1601   38.010   11.534   35.985   12.550   49.018   29.261   5.7874   1.1248   6.4971   2.0294 -0.7097030 2.320247 
1 1 1    9   16   14 o   4.5877   1.0619   20.055   10.041   26.700   20.324   17.909   11.549   5.0501   1.7002   4.1253   1.2727 0.9247932 2.123837 
1 1 1    9   16   15 o   6.1057   0.9208   41.469   11.269   58.027   15.559   23.200   16.343   7.5080   1.0362   4.7033   1.5224 2.804726 1.841594 
1 1 1    9   16   16 f   5.9254   1.1860   38.496   15.428   54.570   21.996   22.932   21.644   7.0033   1.6048   4.8474   1.7467 2.155953 2.371976 
1 1 1    9   16   17 o   6.9932   0.9747   55.415   13.110   72.861   17.678   34.094   19.543   8.4120   1.0508   5.5743   1.6420 2.837626 1.949438 
1 1 1    9   16   18 o   5.6532   1.2200   37.948   14.455   41.525   25.282   36.211   17.618   5.7736   1.8950   5.5329   1.5371 0.2406373 2.439999 
1 1 1    9   16   19 o   4.0777   1.1299   6.4629   13.402  -7.9996   15.840   42.900   25.142   2.6673   1.2382   5.4881   1.8904 -2.820829 2.259793 
1 1 1    9   16   20 o   4.0869   1.1234   13.339   14.477   27.643   19.409  -4.6004   21.736   4.8331   1.6611   3.3406   1.5128 1.492491 2.246716 
1 1 1    9   16   21 o   5.5151   1.6723   36.061   27.708   23.300   31.222   83.370   60.117   4.6328   1.9582   6.3974   2.7114 -1.764575 3.344602 
1 1 1    9   16   22 o   4.0816   1.1809   17.203   14.634   23.300   25.224   14.110   17.967   4.3978   1.8008   3.7653   1.5282 0.6324277 2.361802 
1 1 1    9   17    1 o   14.740   0.5089  219.723   14.866  218.923   19.729  220.775   22.612   14.720   0.6701   14.759   0.7660 -0.3900528E-01 1.017763 
1 1 1    9   17    2 o   5.6223   0.7170   32.679   7.8653   28.450   10.745   37.560   11.544   5.1772   1.0730   6.0674   0.9513 -0.8902321 1.433985 
1 1 1    9   17    3 o   23.386   0.6080  553.852   28.220  540.924   37.468  570.800   42.898   23.092   0.8113   23.680   0.9058 -0.5878048 1.215978 
1 1 1    9   17    4 o   3.9273   1.2093   15.968   10.432   0.0000   0.0000   15.968   10.432  ?   ?    3.9273   1.2093      ?      ? 
1 1 1    9   17    5 o   10.149   0.6280  106.911   11.104  100.700   21.598  109.142   12.945   9.8985   1.0910   10.400   0.6224 -0.5017366 1.256021 
1 1 1    9   17    6 o   13.520   0.4383  184.307   11.830  187.449   17.299  181.547   16.215   13.625   0.6348   13.415   0.6044 0.2101355 0.8765110 
1 1 1    9   17    7 o   13.477   0.4656  183.620   12.404  181.495   18.979  185.205   16.388   13.399   0.7082   13.555   0.6045 -0.1560850 0.9311367 
1 1 1    9   17    8 o   7.6376   0.5225   58.653   7.9615   54.708   10.819   63.313   11.758   7.3592   0.7351   7.9160   0.7427 -0.5567970 1.044941 
1 1 1    9   17    9 o   7.8546   0.5301   63.074   8.3120   65.644   11.576   60.339   11.942   8.0259   0.7212   7.6832   0.7772 0.3427544 1.060229 
1 1 1    9   17   10 f   4.0326   0.8744   16.965   7.6594   16.344   11.950   17.398   9.9787   4.0093   1.3022   4.0560   1.1672 -0.4671955E-01 1.748727 
1 1 1    9   17   11 o   2.3978   0.7668  -4.6017   7.4544  -3.7461   9.1076  -6.3382   12.975   2.2145   0.9930   2.5810   1.1688 -0.3665843 1.533660 
1 1 1    9   17   12 o   8.6192   0.6121   75.286   10.519   82.238   15.626   69.527   14.224   8.9799   0.8701   8.2585   0.8612 0.7214823 1.224166 
1 1 1    9   17   13 o   5.3311   0.8759   30.378   9.9299   14.509   13.802   47.405   14.297   3.9053   1.3962   6.7568   1.0579 -2.851496 1.751716 
1 1 1    9   17   14 o   5.1333   1.2505   22.613   13.625   36.911   28.460   18.362   15.519   5.9352   2.0119   4.3314   1.4856 1.603803 2.500937 
1 1 1    9   17   15 o   4.8033   1.0347   21.978   12.004   40.911   17.818   6.2405   16.245   6.0727   1.4805   3.5340   1.4459 2.538632 2.069378 
1 1 1    9   17   16 o   4.6076   1.1413   21.157   12.968   24.878   16.107   14.300   21.865   4.8328   1.5050   4.3825   1.7161 0.4502954 2.282548 
1 1 1    9   17   17 o   5.3735   1.4091   32.793   16.880   30.907   44.171   33.116   18.266   5.4767   2.3228   5.2703   1.5958 0.2064238 2.818177 
1 1 1    9   17   18 o   4.7099   1.0915   27.365   11.787   23.690   15.563   32.310   18.053   4.4034   1.4878   5.0163   1.5976 -0.6128697 2.183095 
1 1 1    9   17   19 o   3.7941   1.0538   12.301   11.385   10.870   14.378   14.708   18.641   3.5665   1.3929   4.0216   1.5816 -0.4550993 2.107514 
1 1 1    9   17   20 o   4.9179   1.1441   33.308   14.316   41.740   16.742   10.373   27.613   5.8042   1.4472   4.0316   1.7725 1.772596 2.288270 
1 1 1    9   17   21 o   4.3484   1.1899   20.540   18.018 -24.7000   32.771   40.143   21.571   3.3353   1.6127   5.3615   1.7499 -2.026201 2.379716 
1 1 1    9   17   22 o   6.6239   1.6325   55.641   19.247   51.720   20.125   97.642   65.873   6.4377   1.5758   6.8101   2.8596 -0.3724718 3.265037 
1 1 1    9   18    0 o   22.647   0.9497  519.459   35.984  511.000   40.994  547.859   75.115   22.436   0.9171   22.858   1.6633 -0.000000 0.000000 
1 1 1    9   18    1 o   9.6023   0.6512   93.898   12.251   95.100   19.422   93.104   15.788   9.6341   1.0080   9.5705   0.8248 0.6357670E-01 1.302440 
1 1 1    9   18    2 o   17.671   0.4304  312.267   14.656  325.256   24.437  304.969   18.316   17.936   0.6812   17.406   0.5261 0.5300007 0.8607350 
1 1 1    9   18    3 f   7.3334   0.5884   54.970   8.5320   64.723   12.115   45.372   12.018   7.9927   0.7579   6.6742   0.9003 1.318472 1.176845 
1 1 1    9   18    4 o   27.514   0.6896  754.024   28.966  800.462   69.528  744.272   31.863   27.843   1.2486   27.184   0.5861 0.6590633 1.379273 
1 1 1    9   18    5 o   9.2946   0.6624   90.676   11.150   80.700   20.078   95.125   13.408   8.8788   1.1307   9.7104   0.6904 -0.8316307 1.324792 
1 1 1    9   18    6 o   5.0224   0.9753   28.080   10.467   35.465   13.562   17.200   16.460   5.7584   1.2157   4.2864   1.5255 1.471946 1.950667 
1 1 1    9   18    7 o   7.6319   0.6282   62.407   8.7567   53.492   15.324   66.729   10.671   7.1609   1.0700   8.1029   0.6584 -0.9419069 1.256322 
1 1 1    9   18    8 o   10.153   0.4670  103.458   9.4485  112.737   14.127   95.947   12.710   10.561   0.6688   9.7456   0.6521 0.8155460 0.9340801 
1 1 1    9   18    9 o   20.558   0.6025  442.662   23.236  395.600   39.287  467.983   28.817   19.617   1.0013   21.499   0.6702 -1.881376 1.204930 
1 1 1    9   18   10 f   6.3098   0.6747   40.992   8.3936   41.258   13.013   40.803   10.984   6.3116   1.0309   6.3079   0.8706 0.3686905E-02 1.349355 
1 1 1    9   18   11 o   22.675   0.4069  516.720   18.422  482.622   25.273  555.377   26.910   21.879   0.5776   23.471   0.5733 -1.592676 0.8137708 
1 1 1    9   18   12 o   7.1659   0.7792   51.063   10.473   34.990   13.244   77.889   17.110   5.6652   1.2059   8.6667   0.9871 -3.001501 1.558417 
1 1 1    9   18   13 o   8.5711   0.5762   74.404   9.8747   72.619   13.988   76.177   13.942   8.4671   0.8260   8.6751   0.8036 -0.2079325 1.152400 
1 1 1    9   18   14 o   3.8078   1.0097   11.098   10.389   19.909   16.614   5.4402   13.313   4.3995   1.5355   3.2161   1.3116 1.183432 2.019374 
1 1 1    9   18   15 o   6.7870   1.2460   51.136   16.880   56.502   26.241   47.348   22.047   7.0633   1.8394   6.5106   1.6814 0.5526228 2.492063 
1 1 1    9   18   16 o   5.9433   1.5418   44.110   23.546   50.888   37.767   39.800   30.116   6.2086   2.2961   5.6779   2.0582 0.5307221 3.083574 
1 1 1    9   18   17 o   5.4041   1.4261   40.840   21.140   56.900   31.193   27.200   28.748   6.1033   2.1054   4.7048   1.9240 1.398447 2.852113 
1 1 1    9   18   18 o   5.7779   2.1778   42.909   34.291   42.909   34.291   0.0000   0.0000   5.7779   2.1778  ?   ?       ?      ? 
1 1 1    9   18   19 o   4.2423   1.2386   18.490   17.135   12.906   23.706   24.600   24.797   3.9674   1.6927   4.5171   1.8086 -0.5496891 2.477154 
1 1 1    9   18   20 o   4.4704   1.3059   24.260   18.489  -4.1340   45.217   29.960   20.259   4.1871   1.9893   4.7536   1.6923 -0.5665326 2.611729 
1 1 1    9   18   21 f   4.4442   1.2088   22.748   15.096   22.616   22.511   22.856   20.350   4.4579   1.7424   4.4305   1.6758 0.2736616E-01 2.417511 
1 1 1    9   19    0 o   32.092   0.8788  1042.10   56.309  1042.10   56.309   0.0000   0.0000   32.092   0.8788   32.092   0.8788 -0.000000 0.000000 
1 1 1    9   19    1 o   21.487   0.5570  468.855   23.907  437.134   33.243  502.833   34.405   20.729   0.8018   22.246   0.7733 -1.516474 1.113974 
1 1 1    9   19    2 o   26.145   0.5461  711.507   26.468  654.800   46.181  739.246   32.300   25.254   0.9143   27.036   0.5974 -1.781254 1.092169 
1 1 1    9   19    3 o   9.2822   0.4963   87.695   8.5369   87.910   15.261   87.597   10.299   9.2584   0.8242   9.3059   0.5534 -0.4742146E-01 0.9926997 
1 1 1    9   19    4 o   25.348   0.5749  655.222   24.863  658.827   50.705  654.081   28.529   25.253   1.0039   25.444   0.5606 -0.1911411 1.149867 
1 1 1    9   19    5 o   31.292   1.0900  1069.10   34.972  991.777  126.082  1075.55   36.401   29.912   2.1076   32.672   0.5571 -2.760012 2.179930 
1 1 1    9   19    6 o   22.272   0.4885  505.252   20.567  491.145   35.135  512.605   25.367   21.990   0.7989   22.553   0.5624 -0.5632668 0.9769828 
1 1 1    9   19    7 o   8.1744   0.8342   76.208   11.115   59.400   21.333   82.472   13.022   7.3402   1.5037   9.0086   0.7228 -1.668356 1.668424 
1 1 1    9   19    8 o   8.3357   0.7067   71.755   11.659   59.009   16.169   85.558   16.826   7.5447   1.0716   9.1268   0.9218 -1.582088 1.413482 
1 1 1    9   19    9 o   10.581   0.5265  115.902   10.879   91.129   15.828  138.088   14.978   9.4676   0.8359   11.694   0.6404 -2.226425 1.053019 
1 1 1    9   19   10 o   6.5824   0.7235   45.031   9.0368   31.956   12.101   61.516   13.588   5.4303   1.1500   7.7346   0.8784 -2.304363 1.447090 
1 1 1    9   19   11 o   7.8308   0.7518   62.767   11.594   63.951   18.102   61.943   15.096   7.8763   1.1491   7.7853   0.9695 0.9097290E-01 1.503513 
1 1 1    9   19   12 f   6.2348   0.8692   39.377   10.529   54.566   16.639   29.232   13.598   7.2703   1.1443   5.1994   1.3086 2.070981 1.738396 
1 1 1    9   19   13 o   5.9123   0.9428   42.314   10.609   49.655   12.786   26.093   19.006   6.9267   0.9230   4.8980   1.6442 2.028687 1.885540 
1 1 1    9   19   14 o   6.2032   0.9526   42.481   11.461   48.313   17.020   37.643   15.502   6.6029   1.3347   5.8036   1.3594 0.7992721 1.905126 
1 1 1    9   19   15 o   6.4156   0.9099   46.406   11.368   51.936   15.402   39.789   16.847   6.9683   1.1051   5.8630   1.4458 1.105284 1.819831 
1 1 1    9   19   16 o   5.0096   1.3367   32.498   17.984   47.210   29.067   23.374   22.891   5.6075   2.0237   4.4117   1.7470 1.195798 2.673404 
1 1 1    9   19   17 o   4.2519   1.1774   16.461   15.396   26.341   19.745   1.1349   24.592   4.7652   1.6733   3.7386   1.6568 1.026641 2.354774 
1 1 1    9   19   18 o   2.9523   1.2988   1.0418   14.847   1.0418   14.847   0.0000   0.0000   2.9523   1.2988  ?   ?       ?      ? 
1 1 1    9   19   19 o   5.9340   1.0130   36.519   15.702   90.110   24.258  -2.1303   20.601   8.6523   1.4018   3.2158   1.4627 5.436515 2.025968 
1 1 1    9   19   20 o   6.8918   1.5162   56.252   20.417   40.392   23.223  110.241   42.846   5.4897   1.8168   8.2940   2.4279 -2.804277 3.032435 
1 1 1    9   20    1 o   23.459   0.8516  560.900   39.957  560.900   39.957   0.0000   0.0000   23.459   0.8516  ?   ?       ?      ? 
1 1 1    9   20    2 o   8.1824   0.5510   69.273   8.5937   63.967   14.213   72.330   10.789   7.9084   0.8986   8.4563   0.6379 -0.5479317 1.102016 
1 1 1    9   20    3 o   33.375   0.4853  1126.19   27.683  1137.70   56.452  1122.55   31.765   33.363   0.8460   33.388   0.4757 -0.2510834E-01 0.9705928 
1 1 1    9   20    4 o   7.8403   1.1637   64.400   18.248   0.0000   0.0000   64.400   18.248  ?   ?    7.8403   1.1637      ?      ? 
1 1 1    9   20    5 o   15.324   0.4728  238.677   14.452  227.475   20.879  248.980   20.025   14.969   0.6974   15.679   0.6386 -0.7105598 0.9455947 
1 1 1    9   20    6 o   11.279   0.4756  129.937   10.464  122.000   16.455  135.326   13.559   10.972   0.7498   11.586   0.5851 -0.6136208 0.9511188 
1 1 1    9   20    7 o   21.308   0.4211  462.987   17.770  410.718   25.945  509.179   24.390   20.146   0.6439   22.470   0.5427 -2.323683 0.8421297 
1 1 1    9   20    8 o   5.4480   1.0617   25.446   10.544   52.800   22.717   17.935   11.904   6.7886   1.6818   4.1075   1.2961 2.681063 2.123316 
1 1 1    9   20    9 f   19.315   0.5542  378.531   21.261  378.785   28.455  378.209   31.990   19.339   0.7357   19.291   0.8291 0.4763222E-01 1.108462 
1 1 1    9   20   10 o   15.722   0.4385  249.064   13.778  245.715   19.032  252.751   19.971   15.614   0.6095   15.831   0.6308 -0.2175541 0.8770990 
1 1 1    9   20   11 o   4.6949   0.9679   26.075   9.8794   31.376   11.714   13.016   18.385   5.3679   1.1271   4.0218   1.5739 1.346010 1.935853 
1 1 1    9   20   12 f   10.777   0.5097  119.461   10.806   97.888   15.600  139.355   14.981   9.8117   0.7950   11.741   0.6380 -1.929775 1.019311 
1 1 1    9   20   13 f   12.233   0.5023  155.637   12.258  147.615   17.629  163.148   17.057   11.908   0.7402   12.558   0.6791 -0.6500072 1.004531 
1 1 1    9   20   14 o   5.7125   0.9649   46.270   12.658   61.991   14.803   3.5000   24.416   7.6283   0.9703   3.7968   1.6680 3.831578 1.929711 
1 1 1    9   20   15 o   5.3395   1.0279   35.119   13.277   9.6876   19.158   58.623   18.417   3.6630   1.5403   7.0160   1.3616 -3.352981 2.055865 
1 1 1    9   20   16 o   3.9645   1.2175   1.3081   18.686   22.473   27.697 -16.3724   25.315   4.6904   1.8996   3.2386   1.5234 1.451794 2.434990 
1 1 1    9   20   17 o   3.9677   1.0903   17.013   12.182   19.847   14.455   10.067   22.633   4.1070   1.4323   3.8285   1.6442 0.2784667 2.180589 
1 1 1    9   20   18 o   5.4882   1.5427   5.7173   27.845 -45.5000   33.221  126.679   51.053   3.0436   1.5029   7.9329   2.6946 -4.889328 3.085396 
1 1 1    9   20   19 o   5.2944   1.3334   37.707   17.840   40.592   24.836   34.632   25.643   5.4689   1.8791   5.1199   1.8923 0.3490434 2.666828 
1 1 1    9   21    0 o   6.1516   1.5559   45.200   16.553   45.200   16.553   0.0000   0.0000   6.1516   1.5559   6.1516   1.5559 -0.000000 0.000000 
1 1 1    9   21    1 o   17.984   0.5709  329.864   19.826  323.400   32.391  333.737   25.070   17.804   0.9097   18.163   0.6901 -0.3588963 1.141828 
1 1 1    9   21    2 o   22.948   0.4885  529.888   22.419   0.0000   0.0000  529.888   22.419  ?   ?    22.948   0.4885      ?      ? 
1 1 1    9   21    3 o   18.520   0.4923  344.420   17.841  365.403   28.689  331.188   22.782   18.951   0.7569   18.090   0.6297 0.8612041 0.9846064 
1 1 1    9   21    4 o   31.534   1.0639  1063.53   35.810  1079.38  125.617  1062.13   37.360   30.666   2.0481   32.401   0.5765 -1.734894 2.127721 
1 1 1    9   21    5 o   23.368   0.4660  561.410   21.128  526.962   33.693  583.733   27.123   22.721   0.7415   24.016   0.5647 -1.295513 0.9320071 
1 1 1    9   21    6 o   17.583   0.4905  314.773   17.132  297.982   25.347  328.895   23.245   17.133   0.7397   18.032   0.6445 -0.8990593 0.9810979 
1 1 1    9   21    7 f   28.674   0.4193  826.883   24.004  762.748   33.419  895.236   34.500   27.522   0.6071   29.826   0.5784 -2.304182 0.8385162 
1 1 1    9   21    8 o   33.598   0.4202  1142.48   28.131  1035.79   39.924  1247.67   39.643   32.020   0.6234   35.176   0.5635 -3.155399 0.8403550 
1 1 1    9   21    9 f   19.309   0.5379  377.493   19.037  370.362   22.680  394.500   35.025   19.098   0.5938   19.520   0.8971 -0.4225769 1.075853 
1 1 1    9   21   10 o   13.407   0.4512  181.672   12.097  187.916   17.262  175.647   16.956   13.635   0.6330   13.180   0.6433 0.4549160 0.9024943 
1 1 1    9   21   11 o   7.8649   1.1548   74.624   15.403   70.574   31.342   75.914   17.687   7.3094   2.0571   8.4204   1.0502 -1.111030 2.309678 
1 1 1    9   21   12 o   4.1015   1.0685   16.935   11.498   17.161   15.356   16.647   17.347   4.0801   1.4711   4.1229   1.5499 -0.4285812E-01 2.136918 
1 1 1    9   21   13 f   6.3697   1.2088   55.747   16.076   63.788   20.657   43.400   25.597   7.1927   1.4852   5.5467   1.9076 1.645974 2.417578 
1 1 1    9   21   14 o   5.0810   1.3049   30.975   15.426   34.372   16.540   8.2681   42.766   5.3890   1.4864   4.7730   2.1452 0.6159682 2.609832 
1 1 1    9   21   15 o   8.4396   1.0269   86.482   16.423  103.064   22.443   67.366   24.096   9.6089   1.1678   7.2703   1.6894 2.338607 2.053741 
1 1 1    9   21   16 o   6.6992   1.5881   56.665   20.955   0.0000   0.0000   56.665   20.955  ?   ?    6.6992   1.5881      ?      ? 
1 1 1    9   21   17 o   6.3004   1.0885   54.639   14.113   63.873   17.587   37.939   23.651   7.4482   1.1806   5.1526   1.8291 2.295533 2.177059 
1 1 1    9   21   18 o   4.1877   1.1316   19.108   13.440   24.120   18.166   13.047   19.976   4.4861   1.6019   3.8893   1.5987 0.5967982 2.263196 
1 1 1    9   22    0 o   10.415   1.1734  119.947   22.108  135.242   30.825  103.745   31.726   11.263   1.4314   9.5672   1.8598 -0.000000 0.000000 
1 1 1    9   22    1 o   18.436   0.5510  344.012   20.306  330.399   28.677  357.701   28.757   18.066   0.7936   18.806   0.7646 -0.7398338 1.102023 
1 1 1    9   22    2 o   22.445   0.4546  515.732   18.322  489.366   34.130  526.405   21.716   21.996   0.7758   22.895   0.4743 -0.8984528 0.9092987 
1 1 1    9   22    3 f   27.172   0.5772  736.858   31.092  668.756   40.790  831.300   48.035   25.705   0.7934   28.639   0.8386 -2.934067 1.154471 
1 1 1    9   22    4 o   33.406   0.7394  1109.57   29.874  1187.98   94.428  1100.85   31.491   33.719   1.4002   33.093   0.4758 0.6252441 1.478866 
1 1 1    9   22    5 f   17.123   0.8639  315.739   19.910  293.714   53.350  319.303   21.460   16.479   1.6188   17.768   0.6039 -1.289824 1.727746 
1 1 1    9   22    6 o   27.885   0.4450  800.478   24.330  736.119   37.431  847.564   32.017   26.850   0.6971   28.921   0.5535 -2.071480 0.8900914 
1 1 1    9   22    7 o   7.7426   0.7242   61.525   9.8587   63.103   19.279   60.966   11.472   7.7474   1.2442   7.7379   0.7413 0.9482384E-02 1.448315 
1 1 1    9   22    8 o   32.197   0.4275  1051.37   27.430  982.928   39.564  1114.71   38.062   31.167   0.6347   33.226   0.5728 -2.059912 0.8549454 
1 1 1    9   22    9 o   14.727   0.5669  233.697   15.794  203.351   25.925  251.607   19.918   13.822   0.9378   15.631   0.6371 -1.809696 1.133777 
1 1 1    9   22   10 o   14.096   0.5643  206.687   15.796  198.464   23.487  213.479   21.345   13.805   0.8506   14.387   0.7418 -0.5812397 1.128675 
1 1 1    9   22   11 f   8.8023   0.6681   83.528   11.752   79.702   16.563   87.407   16.677   8.5858   0.9646   9.0188   0.9246 -0.4329596 1.336120 
1 1 1    9   22   13 o   5.6899   0.9912   42.232   11.922   19.824   21.086   52.762   14.455   4.3742   1.6928   7.0057   1.0316 -2.631533 1.982415 
1 1 1    9   22   14 o   5.3856   1.2430   30.002   14.430   67.820   28.498   16.963   16.734   6.8413   1.9736   3.9298   1.5116 2.911506 2.485989 
1 1 1    9   22   15 f   2.5667   0.8405  -7.4660   10.229  -0.5160   12.190 -24.0087   18.806   2.6470   1.1701   2.4864   1.2068 0.1605384 1.680939 
1 1 1    9   22   16 o   7.1374   1.2130   66.068   16.776   57.435   21.350   80.001   27.124   6.6227   1.6243   7.6521   1.8021 -1.029444 2.426049 
1 1 1    9   22   17 f   5.5070   1.0604   41.905   15.299  -2.4244   26.894   63.112   18.602   3.6561   1.6661   7.3580   1.3122 -3.701953 2.120807 
1 1 1    9   23    0 o   9.7709   1.1237  101.300   21.205  101.300   21.205   0.0000   0.0000   9.7709   1.1237   9.7709   1.1237 -0.000000 0.000000 
1 1 1    9   23    1 o   31.295   0.8135  941.318   44.515  1212.04   92.230  859.100   50.827   33.683   1.3691   28.906   0.8792 4.776999 1.627059 
1 1 1    9   23    2 o   18.995   0.4972  357.249   18.501  411.005   30.029  324.359   23.489   20.099   0.7470   17.890   0.6565 2.208958 0.9944861 
1 1 1    9   23    3 o   28.872   0.5533  849.836   31.847  781.177   45.377  916.484   44.707   27.697   0.8192   30.047   0.7440 -2.350374 1.106581 
1 1 1    9   23    4 o   3.5945   1.0309   5.5314   12.059  -4.8231   18.221   13.600   16.085   3.1955   1.4207   3.9935   1.4942 -0.7980230 2.061768 
1 1 1    9   23    5 o   11.279   0.5102  130.888   11.436  116.184   16.362  144.931   15.990   10.639   0.7689   11.920   0.6707 -1.280254 1.020381 
1 1 1    9   23    6 o   10.326   0.8210  117.493   16.834  133.814   24.005  101.700   23.613   11.095   1.0818   9.5570   1.2354 1.538198 1.642091 
1 1 1    9   23    7 o   4.6796   0.9616   24.901   10.157   13.725   14.810   34.829   13.958   3.8112   1.4322   5.5480   1.2834 -1.736773 1.923137 
1 1 1    9   23    8 o   9.7267   0.7245  101.213   14.073   94.161   19.443  108.971   20.395   9.3628   1.0383   10.091   1.0106 -0.7277603 1.448917 
1 1 1    9   23    9 o   7.7163   1.1847   83.245   14.677   87.253   16.306   66.145   33.680   8.9846   0.9074   6.4479   2.1886 2.536751 2.369304 
1 1 1    9   23   10 o   8.4794   0.7176   78.365   11.689   82.143   14.890   72.300   18.869   8.8408   0.8421   8.1181   1.1621 0.7226954 1.435171 
1 1 1    9   23   11 o   9.8160   0.7359  104.300   14.299   95.163   21.085  112.081   19.457   9.3563   1.1268   10.276   0.9468 -0.9193954 1.471719 
1 1 1    9   23   12 o   4.6454   1.2987   26.422   15.548   28.420   16.620   12.402   44.018   4.7407   1.5353   4.5502   2.0951 0.1905012 2.597460 
1 1 1    9   23   13 o   7.1558   0.9958   59.508   13.886   47.800   18.152   76.022   21.559   6.2228   1.4801   8.0887   1.3327 -1.865983 1.991673 
1 1 1    9   23   14 o   4.9413   1.3833   34.338   19.858   30.959   25.209   39.864   32.234   4.7560   1.8481   5.1265   2.0587 -0.3705115 2.766510 
1 1 1    9   23   15 o   4.8961   1.2956   22.193   13.901   15.165   15.364   53.900   32.636   3.8087   1.4524   5.9835   2.1460 -2.174873 2.591286 
1 1 1    9   24    0 o   5.3141   1.3641   43.740   14.578   51.400   17.979   29.037   24.908   6.4882   1.6004   4.1400   2.2095 -0.000000 0.000000 
1 1 1    9   24    1 o   8.5317   0.6841   75.030   11.311   70.182   14.154   83.600   18.817   8.2034   0.8627   8.8599   1.0619 -0.6565495 1.368155 
1 1 1    9   24    2 o   3.6003   1.0234   8.5778   10.049   13.780   19.979   6.8161   11.626   4.0774   1.6265   3.1231   1.2424 0.9542768 2.046740 
1 1 1    9   24    3 o   9.1097   0.6655   86.431   12.008  104.836   17.871   71.283   16.213   10.008   0.8929   8.2116   0.9872 1.796105 1.331072 
1 1 1    9   24    4 o   4.4848   1.6475   22.300   19.389   0.0000   0.0000   22.300   19.389  ?   ?    4.4848   1.6475      ?      ? 
1 1 1    9   24    5 o   11.334   0.8186  135.677   18.557   0.0000   0.0000  135.677   18.557  ?   ?    11.334   0.8186      ?      ? 
1 1 1    9   24    6 o   5.6473   1.0502   40.065   11.884   41.600   18.621   39.011   15.436   5.6587   1.5832   5.6359   1.3804 0.2285624E-01 2.100480 
1 1 1    9   24    7 o   8.4576   1.1226   88.781   15.361   81.204   31.764   91.094   17.550   7.6943   2.0335   9.2208   0.9516 -1.526466 2.245123 
1 1 1    9   24    8 o   6.8542   0.8745   51.740   11.393   58.470   17.964   47.211   14.736   7.1932   1.2963   6.5152   1.1741 0.6779761 1.749019 
1 1 1    9   24    9 o   5.5322   1.1388   36.778   12.804   42.100   22.325   34.170   15.630   5.7232   1.7702   5.3412   1.4333 0.3819246 2.277683 
1 1 1    9   24   10 o   6.5906   1.0672   56.032   13.878   45.774   22.317   62.502   17.722   5.7828   1.7668   7.3984   1.1977 -1.615685 2.134447 
1 1 1    9   24   11 o   5.8152   1.1467   43.413   14.259   31.533   19.884   55.990   20.459   4.9487   1.6817   6.6816   1.5594 -1.732921 2.293426 
1 1 1    9   24   12 o   5.3810   1.4043   40.477   17.956   50.199   38.991   37.860   20.228   5.4853   2.2416   5.2767   1.6922 0.2086205 2.808675 
1 1 1    9   24   13 o   3.7070   1.2267  -3.9973   20.142 -12.5006   41.509  -1.3785   23.036   3.9941   1.9000   3.4199   1.5521 0.5742395 2.453384 
1 1 1    9   24   14 o   6.2545   1.3815   46.652   16.819   0.0000   0.0000   46.652   16.819  ?   ?    6.2545   1.3815      ?      ? 
1 1 1    9   25    0 f   3.4720   1.2928   19.883   13.022   26.800   16.584   8.7602   21.029   4.0792   1.8655   2.8649   1.7903 -0.000000 0.000000 
1 1 1    9   25    1 o   5.1026   1.3516   30.575   14.013   0.0000   0.0000   30.575   14.013  ?   ?    5.1026   1.3516      ?      ? 
1 1 1    9   25    2 o   3.5954   1.5294   6.1026   19.248   6.1026   19.248   0.0000   0.0000   3.5954   1.5294  ?   ?       ?      ? 
1 1 1    9   25    3 o   4.2105   1.1862   15.218   15.483   5.0199   23.206   23.400   20.787   3.8108   1.6508   4.6102   1.7038 -0.7993641 2.372360 
1 1 1    9   25    4 o   4.6107   1.8981   18.800   28.214   0.0000   0.0000   18.800   28.214  ?   ?    4.6107   1.8981      ?      ? 
1 1 1    9   25    5 o   5.7030   0.8899   35.128   10.293   55.251   16.016   20.968   13.435   7.1228   1.1243   4.2832   1.3797 2.839674 1.779785 
1 1 1    9   25    6 o   8.5126   2.1002  101.678   35.535  101.678   35.535   0.0000   0.0000   8.5126   2.1002  ?   ?       ?      ? 
1 1 1    9   25    7 o   15.062   0.5466  240.765   16.050  237.418   25.548  242.948   20.629   14.877   0.8586   15.246   0.6765 -0.3695774 1.093131 
1 1 1    9   25    8 o   9.9491   0.6693  104.546   13.020  119.393   21.212   95.571   16.492   10.445   1.0154   9.4528   0.8724 0.9927330 1.338662 
1 1 1    9   25    9 o   9.3392   0.9110  101.230   17.016  101.600   24.136  100.864   23.994   9.3545   1.2901   9.3239   1.2867 0.3055859E-01 1.822050 
1 1 1    9   25   10 o   3.5842   1.0656   2.0907   12.887   28.373   22.613 -10.5525   15.683   4.6190   1.7618   2.5494   1.1992 2.069564 2.131213 
1 1 1    9   25   11 o   5.0395   1.2641   32.924   16.628   45.452   23.577   20.524   23.456   5.7525   1.8251   4.3265   1.7495 1.425994 2.528188 
1 1 1    9   25   12 o   4.2074   1.2039   12.648   17.692   33.300   23.669 -13.5000   26.633   5.0748   1.8268   3.3400   1.5684 1.734811 2.407711 
1 1 1    9   26    0 f   22.681   0.8454  534.600   38.230  534.600   38.230   0.0000   0.0000   22.681   0.8454   22.681   0.8454 -0.000000 0.000000 
1 1 1    9   26    1 o   6.6116   1.2471   54.400   15.668   46.300   18.610   74.118   29.035   6.0312   1.5380   7.1919   1.9635 -1.160659 2.494149 
1 1 1    9   26    2 f   15.698   0.4871  254.986   14.551  266.784   24.903  248.869   17.931   15.868   0.7847   15.528   0.5774 0.3408651 0.9742209 
1 1 1    9   26    3 o   3.6006   1.0457   9.1872   12.262   2.0000   16.521   18.000   18.295   3.1365   1.3752   4.0647   1.5758 -0.9281292 2.091457 
1 1 1    9   26    4 o   8.7407   0.9813   83.082   17.155   0.0000   0.0000   83.082   17.155  ?   ?    8.7407   0.9813      ?      ? 
1 1 1    9   26    5 o   14.481   0.5290  220.087   14.512  222.742   24.845  218.712   17.879   14.430   0.8609   14.533   0.6151 -0.1025476 1.058068 
1 1 1    9   26    6 f   6.9652   1.0961   75.375   14.789   32.482   30.120   89.000   16.976   4.8910   1.9809   9.0394   0.9390 -4.148360 2.192182 
1 1 1    9   26    7 f   8.7972   0.8210   87.190   13.672   93.600   23.602   83.953   16.773   8.8586   1.3321   8.7358   0.9600 0.1228151 1.642010 
1 1 1    9   26    8 o   9.9682   0.9009  117.129   16.749  122.326   20.783  107.500   28.289   10.568   0.9833   9.3686   1.5098 1.199166 1.801749 
1 1 1    9   26    9 o   5.4834   1.9419   41.300   26.642   0.0000   0.0000   41.300   26.642  ?   ?    5.4834   1.9419      ?      ? 
1 1 1    9   27    1 o   9.1758   0.8565   90.813   15.718   0.0000   0.0000   90.813   15.718  ?   ?    9.1758   0.8565      ?      ? 
1 1 1    9   27    2 o   8.9781   0.7451   95.388   11.254   77.500   21.525  102.118   13.202   8.0806   1.3319   9.8756   0.6684 -1.794933 1.490178 
1 1 1    9   27    3 o   8.6234   0.7427   78.462   12.809   0.0000   0.0000   78.462   12.809  ?   ?    8.6234   0.7427      ?      ? 
1 1 1    9   27    4 o   7.5618   1.1909   80.397   12.631   62.601   36.172   82.868   13.480   6.2545   2.2574   8.8692   0.7599 -2.614780 2.381889 
1 1 1    9   27    5 o   3.7514   1.0055   14.382   9.8761   14.300   17.879   14.417   11.848   3.8602   1.5391   3.6426   1.2944 0.2175829 2.011050 
1 1 1    9   27    6 o   10.333   0.6766  120.325   13.204   89.423   20.308  142.955   17.379   8.9812   1.1306   11.685   0.7437 -2.703775 1.353237 
1 1 1   10    0    0 o   3.4308   1.5116   16.930   10.880   0.0000   0.0000   16.930   10.880   3.4308   1.5116   3.4308   1.5116 -0.000000 0.000000 
1 1 1   10    0    1 o   26.131   1.2168  696.568   53.317  699.756   61.139  686.448  108.946   26.363   1.1647   25.898   2.1368 -0.000000 0.000000 
1 1 1   10    0    2 o   5.6949   1.1319   38.781   11.076   35.600   14.587   43.112   17.022   5.4005   1.5570   5.9892   1.6435 -0.000000 0.000000 
1 1 1   10    0    3 f   43.735   1.3110  1929.98  112.304  1913.80  175.029  1941.30  146.417   43.547   2.0195   43.923   1.6722 -0.000000 0.000000 
1 1 1   10    0    4 o   4.3852   0.9503   27.049   7.9474   14.700   13.158   34.142   9.9719   3.1682   1.6287   5.6022   0.9796 -0.000000 0.000000 
1 1 1   10    0    5 o   5.8268   0.7643   37.290   8.0057   36.975   11.249   37.613   11.396   5.8002   1.0795   5.8533   1.0823 -0.000000 0.000000 
1 1 1   10    0    6 o   7.1520   1.1144   60.701   13.257   49.412   21.155   68.000   17.011   6.2916   1.9240   8.0123   1.1252 -0.000000 0.000000 
1 1 1   10    0    7 o   16.839   0.6637  286.707   22.191  284.505   31.120  288.984   31.652   16.774   0.9342   16.905   0.9429 -0.000000 0.000000 
1 1 1   10    0    8 o   32.854   0.9726  1104.30   62.412  1161.75   82.023  1025.30   96.187   33.929   1.2123   31.778   1.5214 -0.000000 0.000000 
1 1 1   10    0    9 o   4.5228   0.9916   25.742   7.8571   26.410   10.848   25.005   11.395   4.6367   1.3477   4.4088   1.4548 -0.000000 0.000000 
1 1 1   10    0   10 o   27.429   0.8701  758.867   46.990  786.400   72.537  738.958   61.681   27.834   1.3096   27.024   1.1459 -0.000000 0.000000 
1 1 1   10    0   11 o   10.880   0.6323  121.419   13.539  123.965   19.058  118.825   19.236   11.002   0.8791   10.758   0.9090 -0.000000 0.000000 
1 1 1   10    0   12 o   8.8271   0.6711   81.128   11.500   80.018   16.143   82.271   16.387   8.7637   0.9492   8.8904   0.9489 -0.000000 0.000000 
1 1 1   10    0   13 o   4.8619   1.2359   31.864   10.755   32.800   18.002   31.344   13.412   4.7721   1.9298   4.9517   1.5446 -0.000000 0.000000 
1 1 1   10    0   14 o   3.1618   1.8845   11.910   20.968   0.0000   0.0000   11.910   20.968   3.1618   1.8845   3.1618   1.8845 -0.000000 0.000000 
1 1 1   10    0   15 o   1.9620   1.3014  -3.2588   13.511   0.0000   0.0000  -3.2588   13.511   1.9620   1.3014   1.9620   1.3014 -0.000000 0.000000 
1 1 1   10    0   16 o   4.4553   1.6091   31.336   18.057   32.482   23.622   29.726   28.006   4.5561   2.2127   4.3545   2.3368 -0.000000 0.000000 
1 1 1   10    0   17 o   1.9233   1.2867  -4.5675   13.700  -4.5675   13.700   0.0000   0.0000   1.9233   1.2867   1.9233   1.2867 -0.000000 0.000000 
1 1 1   10    0   18 o   2.0926   1.0070  -9.5688   12.730  -8.3000   19.222 -10.5601   16.990   2.2088   1.4916   1.9764   1.3532 -0.000000 0.000000 
1 1 1   10    0   19 o   2.5092   1.1574  -1.2121   13.381   4.9000   22.594  -4.5139   16.606   2.8805   1.8233   2.1379   1.4260 -0.000000 0.000000 
1 1 1   10    0   20 o   3.2827   1.2959   15.766   12.917   19.324   17.352   11.343   19.345   3.5294   1.8554   3.0361   1.8098 -0.000000 0.000000 
1 1 1   10    0   21 o   4.9567   1.3442   20.709   16.283  -4.3597   19.787   73.300   28.659   2.3548   1.5663   7.5585   2.1851 -0.000000 0.000000 
1 1 1   10    0   22 o   4.5686   1.8147   30.769   25.542   21.655   38.707   37.800   33.994   4.2273   2.5398   4.9099   2.5926 -0.000000 0.000000 
1 1 1   10    0   23 o   6.6708   1.8199   63.747   22.675   65.653   36.988   62.600   28.701   6.5671   2.7813   6.7746   2.3480 -0.000000 0.000000 
1 1 1   10    0   24 o   3.0838   1.4830 -11.3989   24.998 -21.2000   30.380   9.1540   43.993   2.4701   1.7196   3.6974   2.4166 -0.000000 0.000000 
1 1 1   10    0   25 o   5.7689   2.1993   64.806   35.587   48.624   47.637   85.240   53.533   5.0167   2.9081   6.5210   3.3000 -0.000000 0.000000 
1 1 1   10    0   26 o   2.9326   1.3524   5.4922   19.301   5.8000   28.169   5.2198   26.498   2.9728   1.9397   2.8923   1.8851 -0.000000 0.000000 
1 1 1   10    0   27 o   3.6621   1.4228   18.504   18.606   42.146   24.817 -11.8462   28.118   4.8513   2.2782   2.4728   1.7052 -0.000000 0.000000 
1 1 1   10    1    1 o   42.090   1.2226  1767.59   91.989  1753.81  107.914  1804.24  175.937   41.830   1.2899   42.350   2.0772 -0.5194244 2.445122 
1 1 1   10    1    2 o   45.685   1.0774  2086.66   98.266  1976.50  134.215  2213.93  144.267   44.391   1.5117   46.979   1.5354 -2.588432 2.154736 
1 1 1   10    1    3 o   27.326   0.7797  748.959   42.077  754.247   55.404  741.753   64.679   27.444   1.0094   27.208   1.1886 0.2357483 1.559376 
1 1 1   10    1    4 f   37.416   1.0582  1380.88   67.186  1359.49   76.563  1452.50  140.110   36.836   1.0393   37.996   1.8437 -1.160408 2.116472 
1 1 1   10    1    5 o   27.337   0.6559  752.078   35.428  727.235   54.005  770.846   46.939   26.934   1.0025   27.740   0.8461 -0.8056469 1.311833 
1 1 1   10    1    6 o   16.327   0.4520  266.889   14.757  265.893   20.695  267.920   21.048   16.296   0.6350   16.358   0.6434 -0.6173325E-01 0.9039339 
1 1 1   10    1    7 o   10.095   0.4386  101.368   8.8073   95.654   11.740  108.724   13.320   9.7724   0.6007   10.418   0.6393 -0.6451550 0.8772205 
1 1 1   10    1    8 o   4.6615   0.5701   22.406   5.1203   27.402   7.2954   17.555   7.1881   5.2250   0.6981   4.0980   0.9015 1.126954 1.140223 
1 1 1   10    1    9 o   14.338   0.4771  209.410   13.440  227.168   17.915  186.548   20.328   15.050   0.5952   13.626   0.7459 1.423291 0.9542740 
1 1 1   10    1   10 o   5.2893   0.6300   29.067   6.4031   25.700   9.5761   31.789   8.6113   4.9573   1.0004   5.6213   0.7660 -0.6640215 1.259920 
1 1 1   10    1   11 o   14.353   0.4288  207.010   12.270  206.375   16.703  207.754   18.084   14.332   0.5827   14.374   0.6291 -0.4219818E-01 0.8575072 
1 1 1   10    1   12 o   6.0412   0.7251   39.863   8.1314   23.521   11.738   54.941   11.275   4.7057   1.2325   7.3768   0.7642 -2.671124 1.450240 
1 1 1   10    1   13 o   9.1987   0.5543   85.740   9.6396   85.149   11.827   86.909   16.638   9.1761   0.6444   9.2212   0.9021 -0.4515076E-01 1.108677 
1 1 1   10    1   14 o   8.1684   0.6983   67.663   11.209   72.107   17.797   64.741   14.431   8.3728   1.0628   7.9639   0.9060 0.4088793 1.396581 
1 1 1   10    1   15 o   3.3564   0.7907   6.4670   7.3033   21.249   11.103  -4.8069   9.6963   4.4633   1.2124   2.2495   1.0153 2.213826 1.581317 
1 1 1   10    1   16 o   3.2538   0.8893   5.5232   8.8777   14.323   12.297  -4.0553   12.830   3.8350   1.3220   2.6726   1.1899 1.162391 1.778630 
1 1 1   10    1   17 o   4.9297   0.9111   28.103   10.280   39.088   12.545   5.6519   17.935   6.1820   1.0147   3.6773   1.5136 2.504700 1.822200 
1 1 1   10    1   18 o   4.7223   0.9385   23.296   11.268  -3.2406   17.922   40.645   14.491   3.2600   1.4307   6.1847   1.2148 -2.924736 1.876913 
1 1 1   10    1   19 o   4.4240   1.0594   19.739   11.171   22.975   16.361   16.913   15.291   4.6724   1.5239   4.1756   1.4720 0.4967933 2.118764 
1 1 1   10    1   20 o   2.7503   1.2730 -11.8026   16.564 -11.8026   16.564   0.0000   0.0000   2.7503   1.2730  ?   ?       ?      ? 
1 1 1   10    1   21 o   4.4972   1.1386   18.766   12.555   25.776   21.147   14.949   15.603   4.9669   1.7324   4.0275   1.4782 0.9394603 2.277296 
1 1 1   10    1   22 o   5.1067   1.1330   26.721   12.786   22.024   16.672   33.431   19.925   4.6508   1.5394   5.5627   1.6627 -0.9118781 2.265925 
1 1 1   10    1   23 o   6.0504   1.3866   34.612   17.106   55.800   34.675   27.797   19.666   6.9778   2.2133   5.1231   1.6708 1.854705 2.773110 
1 1 1   10    1   24 o   4.7639   1.2027   26.804   15.198   34.506   17.458   2.7012   30.884   5.3825   1.5424   4.1452   1.8458 1.237302 2.405408 
1 1 1   10    1   25 o   3.9506   1.2741   1.1997   16.951  -4.7246   43.692   2.2495   18.392   4.5188   2.0831   3.3825   1.4675 1.136264 2.548113 
1 1 1   10    1   26 o   5.7226   1.7864   44.204   22.677   44.204   22.677   0.0000   0.0000   5.7226   1.7864  ?   ?       ?      ? 
1 1 1   10    1   27 f   3.4236   1.1328 -11.1894   19.701 -24.7000   28.762   0.7516   27.040   3.1638   1.5251   3.6835   1.6755 -0.5196662 2.265661 
1 1 1   10    2    1 o   29.674   1.2599  908.474   59.559  925.142   66.830  844.132  131.302   30.392   1.0995   28.956   2.2673 1.436033 2.519806 
1 1 1   10    2    2 o   31.521   0.7442  998.344   46.657  959.428   68.928  1031.25   63.386   30.949   1.1136   32.092   0.9876 -1.143263 1.488402 
1 1 1   10    2    3 o   23.835   0.7887  571.465   32.386  564.792   65.073  573.662   37.339   23.731   1.3711   23.940   0.7799 -0.2090378 1.577336 
1 1 1   10    2    4 o   17.363   0.4696  301.137   16.291  286.286   22.454  317.642   23.672   16.912   0.6639   17.814   0.6644 -0.9020748 0.9392170 
1 1 1   10    2    5 o   6.1187   0.4735   38.346   5.6616   30.686   8.3191   44.955   7.7270   5.5355   0.7514   6.7020   0.5765 -1.166504 0.9470822 
1 1 1   10    2    6 f   20.656   0.5269  427.151   21.632  430.542   32.504  424.455   28.982   20.727   0.7841   20.585   0.7040 0.1428146 1.053744 
1 1 1   10    2    7 o   38.928   0.8653  1521.70   65.741  1548.60  105.589  1504.67   84.011   39.178   1.3475   38.679   1.0860 0.4998398 1.730690 
1 1 1   10    2    8 o   13.433   0.4090  180.964   10.988  180.266   15.483  181.673   15.597   13.407   0.5774   13.459   0.5794 -0.5208015E-01 0.8180180 
1 1 1   10    2    9 o   34.432   0.6192  1192.34   42.622  1238.52   61.174  1148.78   59.419   35.080   0.8719   33.784   0.8794 1.296677 1.238377 
1 1 1   10    2   10 f   5.7693   0.6780   35.975   7.0556   29.086   11.897   39.713   8.7631   5.2537   1.1630   6.2849   0.6972 -1.031174 1.355916 
1 1 1   10    2   11 f   2.7848   0.8043   3.7118   6.6828  -6.9000   14.308   6.6729   7.5579   2.7406   1.2354   2.8289   1.0302 -0.8831143E-01 1.608605 
1 1 1   10    2   12 o   6.0632   0.6654   37.904   7.8175   32.144   10.948   43.895   11.166   5.5388   1.0261   6.5876   0.8475 -1.048848 1.330862 
1 1 1   10    2   13 o   5.7127   0.6706   34.920   7.2402   41.078   9.7316   27.286   10.835   6.3659   0.7643   5.0595   1.1020 1.306400 1.341128 
1 1 1   10    2   14 o   2.6581   0.7976  -2.0156   7.9984   6.5607   10.777 -12.5308   11.934   3.1040   1.2077   2.2122   1.0423 0.8917708 1.595287 
1 1 1   10    2   15 o   3.0717   0.8616   5.5574   7.8915   4.0187   11.734   6.8278   10.663   3.0222   1.2318   3.1211   1.2049 -0.9887338E-01 1.723143 
1 1 1   10    2   16 o   3.5351   1.0829   0.3806   9.7983  -1.2023   10.508   10.926   27.121   2.5468   1.1071   4.5234   1.8615 -1.976650 2.165796 
1 1 1   10    2   17 f   2.3114   0.7863 -21.9627   10.646 -18.1072   15.536 -25.3752   14.616   2.4626   1.1688   2.1601   1.0520 0.3025489 1.572513 
1 1 1   10    2   18 o   4.4326   1.2175   13.791   12.244   13.307   13.358   16.339   30.633   3.8412   1.3734   5.0241   2.0107 -1.182912 2.434981 
1 1 1   10    2   19 o   3.2598   1.0511 -13.6119   15.585  -2.3000   21.356 -26.5000   22.796   3.5730   1.5651   2.9466   1.4035 0.6263986 2.102209 
1 1 1   10    2   20 o   3.8735   1.1495  -0.0005   11.612  -4.7485   12.700   24.214   28.680   2.6117   1.1718   5.1353   1.9779 -2.523567 2.298960 
1 1 1   10    2   21 o   5.7770   1.1072   40.148   13.601   49.410   16.806   22.568   23.155   6.7272   1.2961   4.8268   1.7953 1.900365 2.214324 
1 1 1   10    2   22 o   4.2348   1.1781   12.159   14.762   7.1379   20.847   17.208   20.905   3.9636   1.6317   4.5059   1.6999 -0.5422907 2.356272 
1 1 1   10    2   23 o   4.9770   1.0037   25.189   12.772   46.635   17.080  -2.0083   19.235   6.5538   1.3481   3.4002   1.4875 3.153676 2.007452 
1 1 1   10    2   24 o   4.4639   1.1696   18.490   15.562   36.719   21.324  -2.2798   22.762   5.4384   1.7368   3.4894   1.5669 1.948955 2.339173 
1 1 1   10    2   25 o   4.8676   1.5423   3.3553   32.867   33.072   44.000 -34.1551   49.434   5.5224   2.3289   4.2129   2.0227 1.309510 3.084684 
1 1 1   10    2   26 o   3.5887   1.0757   5.4703   14.056  -7.3633   19.817   18.462   19.939   3.0314   1.3994   4.1461   1.6340 -1.114641 2.151353 
1 1 1   10    2   27 o   4.2634   1.2453   16.237   16.150   9.5731   19.458   30.995   28.957   3.6520   1.5449   4.8749   1.9535 -1.222886 2.490543 
1 1 1   10    3    0 o   59.820   2.9399  3677.81  346.671  3359.30  489.693  3997.82  490.842   57.113   4.3449   62.527   3.9615 -0.000000 0.000000 
1 1 1   10    3    1 o   17.042   0.7847  290.505   26.714  282.700   36.744  299.256   38.908   16.800   1.0936   17.284   1.1256 -0.4840565 1.569367 
1 1 1   10    3    2 o   52.509   1.2500  2797.03  127.182  2659.10  204.488  2884.05  162.419   51.409   1.9888   53.608   1.5149 -2.198883 2.500040 
1 1 1   10    3    3 f   24.481   0.5810  601.088   28.327  611.997   38.553  588.291   41.760   24.724   0.7797   24.238   0.8615 0.4866753 1.161905 
1 1 1   10    3    4 o   54.130   1.0590  2931.69  113.563  2847.65  149.659  3045.77  174.361   53.238   1.4056   55.023   1.5844 -1.785728 2.118038 
1 1 1   10    3    5 o   24.016   0.5944  577.943   28.551  581.085   40.431  574.818   40.323   24.082   0.8395   23.951   0.8418 0.1303291 1.188826 
1 1 1   10    3    6 o   20.257   0.5470  411.344   22.160  410.084   31.189  412.628   31.491   20.226   0.7710   20.288   0.7761 -0.6232452E-01 1.093971 
1 1 1   10    3    7 o   8.9843   0.4590   80.909   8.2467   79.664   11.606   82.179   11.721   8.9145   0.6509   9.0542   0.6472 -0.1397219 0.9179569 
1 1 1   10    3    8 o   8.5232   0.4398   73.099   7.4522   70.910   11.064   74.917   10.083   8.4043   0.6582   8.6421   0.5833 -0.2378139 0.8795105 
1 1 1   10    3    9 o   9.2211   0.5396   86.334   9.5448   82.267   15.728   88.705   12.009   9.0405   0.8699   9.4017   0.6387 -0.3612452 1.079145 
1 1 1   10    3   10 o   5.9628   0.7586   36.909   8.6028   35.700   13.724   37.692   11.041   5.8170   1.2187   6.1085   0.9038 -0.2914906 1.517210 
1 1 1   10    3   11 o   7.4770   0.5331   57.625   7.7358   62.191   10.059   51.015   12.101   7.8574   0.6401   7.0966   0.8526 0.7608738 1.066175 
1 1 1   10    3   12 o   7.5079   0.5400   56.614   7.9570   55.347   10.253   58.533   12.616   7.4095   0.6919   7.6063   0.8293 -0.1968470 1.080063 
1 1 1   10    3   13 o   3.4359   0.9388   0.8668   8.7335   21.162   17.424  -5.9434   10.093   4.6227   1.5742   2.2491   1.0233 2.373529 1.877542 
1 1 1   10    3   14 o   4.0041   0.8916   16.552   7.9737   15.962   11.408   17.116   11.150   3.9538   1.2711   4.0543   1.2505 -0.1004524 1.783104 
1 1 1   10    3   15 o   5.1689   0.9203   27.905   9.4619   22.682   12.342   35.352   14.737   4.6090   1.2886   5.7288   1.3142 -1.119767 1.840567 
1 1 1   10    3   16 o   5.4727   1.1020   32.337   11.592   30.900   23.342   32.808   13.355   5.4258   1.8221   5.5196   1.2400 -0.9379578E-01 2.204036 
1 1 1   10    3   17 o   5.6912   1.1255   34.442   12.357   34.442   12.357   0.0000   0.0000   5.6912   1.1255  ?   ?       ?      ? 
1 1 1   10    3   18 o   4.4735   0.8897   20.030   9.7511   1.4254   14.429   35.669   13.229   3.1483   1.3310   5.7987   1.1808 -2.650432 1.779302 
1 1 1   10    3   19 o   3.7082   1.0397   6.3403   11.529  -0.3663   14.812   16.649   18.364   3.0769   1.3259   4.3394   1.6019 -1.262493 2.079430 
1 1 1   10    3   20 f   3.6619   1.0495   5.6663   11.917   14.622   18.938  -0.2044   15.333   4.2075   1.6105   3.1164   1.3459 1.091088 2.098913 
1 1 1   10    3   21 o   3.2229   1.4170  -2.0998   17.650  -2.0998   17.650   0.0000   0.0000   3.2229   1.4170  ?   ?       ?      ? 
1 1 1   10    3   22 o   5.1451   1.3294   21.360   18.290   42.100   28.830   7.3897   23.661   6.1488   2.0238   4.1415   1.7245 2.007285 2.658897 
1 1 1   10    3   23 o   6.1479   1.2614   42.387   16.640   55.325   24.812   31.811   22.434   6.9222   1.7817   5.3736   1.7861 1.548628 2.522775 
1 1 1   10    3   24 o   4.7454   1.1477   26.807   13.075   31.475   19.570   23.043   17.571   5.0390   1.6679   4.4519   1.5770 0.5870886 2.295367 
1 1 1   10    3   25 f   4.6729   1.1728   22.990   14.514   37.472   21.127   10.044   19.975   5.5111   1.7249   3.8347   1.5896 1.676350 2.345644 
1 1 1   10    3   26 o   4.2478   1.2005   19.009   15.836   9.8360   23.974   26.110   21.092   3.8934   1.6823   4.6021   1.7132 -0.7086630 2.401031 
1 1 1   10    3   27 o   4.7128   2.1165   18.849   41.539   0.0000   0.0000   18.849   41.539  ?   ?    4.7128   2.1165      ?      ? 
1 1 1   10    4    0 o   45.835   1.9705  2131.19  168.838  2158.66  292.355  2117.45  206.812   45.925   3.2193   45.746   2.2733 -0.000000 0.000000 
1 1 1   10    4    1 o   29.268   1.0084  869.106   57.823  911.823   75.682  809.202   89.623   30.153   1.2550   28.382   1.5789 1.771107 2.016858 
1 1 1   10    4    2 o   26.682   0.7208  719.762   36.383  693.867   61.998  733.364   44.934   26.303   1.1785   27.061   0.8302 -0.7580414 1.441605 
1 1 1   10    4    3 o   16.206   0.5528  259.110   16.755  252.292   20.234  273.979   29.883   15.876   0.6373   16.536   0.9036 -0.6601114 1.105682 
1 1 1   10    4    4 o   21.388   0.5595  458.202   23.932  459.650   34.057  456.789   33.638   21.421   0.7950   21.354   0.7876 0.6644630E-01 1.119050 
1 1 1   10    4    5 o   27.977   0.6348  785.048   35.434  785.653   48.484  784.354   51.913   27.992   0.8660   27.963   0.9282 0.2874184E-01 1.269506 
1 1 1   10    4    6 o   23.096   0.5367  534.687   24.784  526.787   34.563  543.047   35.557   22.921   0.7540   23.271   0.7640 -0.3502083 1.073371 
1 1 1   10    4    7 o   8.2279   0.4990   66.186   7.8387   73.828   13.549   62.341   9.6104   8.5716   0.7903   7.8843   0.6095 0.6872811 0.9980344 
1 1 1   10    4    8 o   20.324   0.5892  415.152   23.083  416.896   38.142  414.144   28.995   20.342   0.9375   20.307   0.7139 0.3561974E-01 1.178399 
1 1 1   10    4    9 o   10.207   0.5250  106.890   10.264   96.665   16.713  113.082   13.006   9.7982   0.8529   10.615   0.6126 -0.8169756 1.050084 
1 1 1   10    4   10 o   6.3667   0.7430   44.497   8.5064   33.944   14.167   50.447   10.637   5.6570   1.2818   7.0764   0.7516 -1.419386 1.485926 
1 1 1   10    4   11 o   3.7567   0.7622   14.574   5.8449   15.260   9.8392   14.200   7.2658   3.8436   1.1729   3.6698   0.9738 0.1737661 1.524450 
1 1 1   10    4   12 o   8.6632   0.4702   76.046   8.1023   85.855   11.525   66.461   11.393   9.2223   0.6249   8.1040   0.7029 1.118276 0.9404864 
1 1 1   10    4   13 f   4.8211   0.8840   25.715   8.6536   18.979   13.832   30.047   11.092   4.3165   1.4009   5.3257   1.0784 -1.009188 1.767909 
1 1 1   10    4   14 o   8.9374   0.5038   80.717   8.9993   83.344   13.000   78.300   12.471   9.0763   0.7161   8.7984   0.7087 0.2778854 1.007519 
1 1 1   10    4   15 o   4.1039   0.8261   16.205   8.5689   31.058   11.679  -1.1144   12.611   5.4012   1.1180   2.8066   1.2164 2.594607 1.652106 
1 1 1   10    4   16 o   7.7880   0.6623   62.031   10.240   53.051   14.351   71.346   14.617   7.2021   0.9963   8.3738   0.8727 -1.171715 1.324508 
1 1 1   10    4   17 o   4.5133   1.8370   11.600   26.050   0.0000   0.0000   11.600   26.050  ?   ?    4.5133   1.8370      ?      ? 
1 1 1   10    4   18 o   3.6757   0.9963   8.0162   10.320   2.0212   13.268   17.199   16.421   3.0580   1.2837   4.2934   1.5241 -1.235405 1.992667 
1 1 1   10    4   19 o   5.0270   1.0268   21.620   12.283   3.6218   15.878   48.440   19.382   3.3882   1.4119   6.6658   1.4912 -3.277583 2.053569 
1 1 1   10    4   20 o   3.9136   1.0287   5.8435   12.310   26.919   18.245 -11.7658   16.677   5.0396   1.6062   2.7875   1.2857 2.252188 2.057398 
1 1 1   10    4   21 o   5.2213   1.2066   26.838   14.196   18.948   17.640   41.343   23.917   4.4082   1.5781   6.0344   1.8258 -1.626149 2.413242 
1 1 1   10    4   22 o   4.7837   0.9202   23.098   12.356   47.970   15.788 -16.2058   19.847   6.6461   1.2332   2.9214   1.3661 3.724703 1.840368 
1 1 1   10    4   23 o   5.2811   1.0434   34.678   14.003  -0.5063   23.764   53.393   17.332   3.6723   1.6280   6.8898   1.3056 -3.217535 2.086829 
1 1 1   10    4   24 o   4.9926   1.3138   33.344   16.519   37.456   17.525   0.5906   49.461   5.4577   1.5390   4.5274   2.1296 0.9302421 2.627525 
1 1 1   10    4   25 o   5.4738   1.0401   32.457   17.251 -30.8269   27.657   72.762   22.071   3.0763   1.4860   7.8714   1.4556 -4.795056 2.080173 
1 1 1   10    4   26 o   4.0855   1.2322   11.373   18.697  -5.9711   27.443   26.398   25.542   3.5333   1.6366   4.6377   1.8425 -1.104394 2.464398 
1 1 1   10    4   27 o   3.7891   1.1684   6.9358   16.334   4.8265   21.013   10.157   25.967   3.5647   1.5572   4.0135   1.7424 -0.4487314 2.336871 
1 1 1   10    5    0 o   40.087   2.9095  1648.30  230.443   0.0000   0.0000  1648.30  230.443   40.087   2.9095   40.087   2.9095 -0.000000 0.000000 
1 1 1   10    5    1 o   50.009   1.9922  2521.71  168.671  2497.02  192.456  2603.46  350.257   49.741   1.9346   50.277   3.4833 -0.5358582 3.984456 
1 1 1   10    5    2 o   31.577   0.8236  1008.10   50.722  965.429   80.339  1036.39   65.405   31.004   1.2956   32.150   1.0172 -1.145998 1.647221 
1 1 1   10    5    3 o   22.665   0.5645  515.437   25.482  505.579   37.612  523.800   34.644   22.462   0.8372   22.868   0.7575 -0.4053612 1.129037 
1 1 1   10    5    4 o   9.3092   0.4495   86.774   8.3643   86.426   11.614   87.150   12.056   9.2900   0.6251   9.3284   0.6462 -0.3835392E-01 0.8990640 
1 1 1   10    5    5 o   9.0607   0.5184   80.301   9.1781   73.608   11.605   91.477   14.997   8.5706   0.6770   9.5509   0.7851 -0.9803915 1.036719 
1 1 1   10    5    6 o   9.2557   0.4320   85.505   7.9558   82.405   10.642   89.432   11.978   9.0673   0.5868   9.4442   0.6342 -0.3769007 0.8640298 
1 1 1   10    5    7 o   14.949   0.4656  224.256   13.910  213.173   19.472  235.807   19.878   14.571   0.6682   15.327   0.6485 -0.7558270 0.9311229 
1 1 1   10    5    8 o   5.3395   0.6314   29.406   6.5211   33.702   9.1420   24.956   9.3047   5.7898   0.7895   4.8892   0.9856 0.9005570 1.262808 
1 1 1   10    5    9 f   15.358   0.4875  235.093   14.616  246.586   23.612  227.954   18.610   15.651   0.7543   15.064   0.6177 0.5863838 0.9749783 
1 1 1   10    5   10 o   10.077   0.5015  102.881   10.036  108.455   13.662   96.348   14.793   10.380   0.6581   9.7732   0.7568 0.6068020 1.002905 
1 1 1   10    5   11 o   3.1888   0.8375   7.4661   7.1448   11.680   10.949   4.3411   9.4291   3.5641   1.2464   2.8136   1.1190 0.7504363 1.674960 
1 1 1   10    5   12 o   4.9447   0.7243   26.577   6.8488   21.684   10.986   29.687   8.7593   4.4896   1.2003   5.3998   0.8111 -0.9102616 1.448663 
1 1 1   10    5   13 f   3.9785   0.9409   15.796   8.7915   15.494   12.930   16.055   11.990   3.9748   1.3560   3.9822   1.3049 -0.7457495E-02 1.881888 
1 1 1   10    5   14 o   3.8375   0.9458   14.013   8.9576   10.104   14.207   16.592   11.541   3.6524   1.3957   4.0226   1.2770 -0.3702340 1.891690 
1 1 1   10    5   15 o   4.2260   0.9064   18.615   8.4353   23.150   12.167   14.418   11.705   4.6349   1.2734   3.8171   1.2903 0.8177304 1.812832 
1 1 1   10    5   16 o   3.8188   0.9429   13.619   8.5547   13.561   14.685   13.649   10.525   3.9316   1.4354   3.7060   1.2230 0.2255547 1.885714 
1 1 1   10    5   17 o   3.6646   1.0012   9.1055   10.261   13.574   16.324   6.1865   13.194   4.0272   1.5056   3.3021   1.3202 0.7251635 2.002432 
1 1 1   10    5   18 o   3.7581   1.1536   2.6037   11.685   1.6626   12.618   8.2681   30.957   2.9384   1.2436   4.5778   1.9433 -1.639454 2.307126 
1 1 1   10    5   19 o   6.3353   0.9152   42.498   11.969   75.248   17.775   15.327   16.190   8.5500   1.0394   4.1205   1.5067 4.429575 1.830453 
1 1 1   10    5   20 o   5.8994   1.2796   34.646   13.643   41.734   33.037   33.188   14.980   6.2647   2.1664   5.5341   1.3625 0.7305808 2.559240 
1 1 1   10    5   21 o   4.6394   1.0917   21.622   11.739   20.244   15.424   23.519   18.097   4.4715   1.4807   4.8072   1.6045 -0.3357086 2.183319 
1 1 1   10    5   22 o   4.6179   1.1061   20.831   13.562   36.204   18.535   3.1199   19.895   5.6225   1.5818   3.6133   1.5464 2.009203 2.212118 
1 1 1   10    5   23 o   5.7360   1.3276   41.708   18.041   28.828   24.619   56.648   26.514   4.9198   1.8470   6.5521   1.9076 -1.632335 2.655262 
1 1 1   10    5   24 o   3.7508   1.1501   9.1993   15.608   8.7372   25.528   9.4752   19.724   3.8640   1.7014   3.6376   1.5478 0.2264068 2.300106 
1 1 1   10    5   25 o   3.8820   1.1593   3.7479   16.681   27.538   24.568 -16.6024   22.722   4.7621   1.8316   3.0020   1.4215 1.760079 2.318527 
1 1 1   10    5   26 o   4.5878   1.2280   17.758   17.453   52.260   26.852  -7.4776   22.965   5.9676   1.9526   3.2080   1.4898 2.759616 2.456089 
1 1 1   10    5   27 o   3.7800   1.1557   7.3171   16.230   13.379   21.273  -1.1273   25.107   3.9644   1.6416   3.5956   1.6272 0.3688600 2.311470 
1 1 1   10    6    0 o   69.847   2.8775  4976.25  371.276  4847.80  447.710  5259.10  664.374   68.834   3.2689   70.860   4.7365 -0.000000 0.000000 
1 1 1   10    6    1 o   19.094   0.9620  365.657   36.734  365.657   36.734   0.0000   0.0000   19.094   0.9620  ?   ?       ?      ? 
1 1 1   10    6    2 o   34.886   0.8536  1233.96   56.594  1188.24   95.457  1258.74   70.277   34.354   1.3893   35.417   0.9921 -1.063126 1.707193 
1 1 1   10    6    3 o   43.835   1.0032  1935.75   87.437  1952.84  131.176  1922.09  117.294   43.990   1.4910   43.680   1.3427 0.3101921 2.006426 
1 1 1   10    6    4 o   28.672   0.7621  833.318   42.526  857.003   54.649  796.956   67.711   29.213   0.9354   28.132   1.2035 1.080822 1.524203 
1 1 1   10    6    5 o   24.111   0.5420  583.611   26.135  573.002   36.798  594.410   37.125   23.890   0.7702   24.333   0.7629 -0.4431076 1.084015 
1 1 1   10    6    6 o   24.076   0.5141  581.412   24.667  593.961   36.613  570.981   33.380   24.309   0.7531   23.842   0.7000 0.4665699 1.028184 
1 1 1   10    6    7 o   17.104   0.5362  293.974   18.340  286.984   25.845  301.063   26.028   16.899   0.7647   17.310   0.7518 -0.4109783 1.072384 
1 1 1   10    6    8 o   22.483   0.5131  507.841   22.958  511.665   34.258  504.724   30.931   22.554   0.7595   22.412   0.6901 0.1421051 1.026147 
1 1 1   10    6    9 o   7.2690   0.6223   53.458   9.0279   49.612   12.784   57.284   12.751   7.0050   0.9125   7.5329   0.8463 -0.5279255 1.244557 
1 1 1   10    6   10 o   6.7160   0.6709   46.229   8.6216   44.695   14.329   47.100   10.794   6.6104   1.0838   6.8216   0.7912 -0.2111983 1.341881 
1 1 1   10    6   11 o   6.5806   0.8599   49.419   9.5448   53.964   11.193   37.300   18.276   7.3019   0.7664   5.8592   1.5395 1.442654 1.719733 
1 1 1   10    6   12 o   5.5168   0.6279   31.555   6.6712   25.368   9.3324   38.021   9.5399   4.9051   0.9855   6.1286   0.7783 -1.223531 1.255785 
1 1 1   10    6   13 o   9.7491   0.4789   95.855   9.2982   84.295   12.831  108.639   13.493   9.1276   0.7029   10.371   0.6505 -1.243175 0.9577246 
1 1 1   10    6   14 o   3.3076   0.8989   7.9697   8.3134   6.5547   12.912   8.9715   10.865   3.3045   1.3109   3.3108   1.2301 -0.6339788E-02 1.797723 
1 1 1   10    6   15 o   6.7564   1.0886   47.091   14.711   0.0000   0.0000   47.091   14.711  ?   ?    6.7564   1.0886      ?      ? 
1 1 1   10    6   16 o   3.9758   1.0958   8.4198   10.921   4.8181   12.435   20.572   22.841   3.1432   1.2729   4.8083   1.7842 -1.665120 2.191690 
1 1 1   10    6   17 o   3.7276   0.9861   7.1112   10.582  -3.3627   13.910   21.498   16.303   2.8450   1.2542   4.6102   1.5221 -1.765182 1.972225 
1 1 1   10    6   18 o   4.7816   1.1456   19.582   11.595   35.700   23.749   14.538   13.286   5.6752   1.8350   3.8880   1.3719 1.787231 2.291170 
1 1 1   10    6   19 o   5.3161   1.1654   15.846   13.869   64.373   28.061   0.1616   15.953   7.4483   1.8828   3.1840   1.3740 4.264301 2.330834 
1 1 1   10    6   20 o   3.2658   1.0164  -5.4531   12.619 -12.2248   15.941   5.9151   20.654   2.6785   1.2430   3.8530   1.6084 -1.174455 2.032707 
1 1 1   10    6   21 f   3.9645   1.1183   6.9750   14.530   19.396   17.699 -18.7000   25.447   4.5178   1.5844   3.4112   1.5786 1.106642 2.236535 
1 1 1   10    6   22 o   6.5976   1.4956   36.615   23.751   8.9000   29.296   89.768   40.570   4.5452   1.9077   8.6500   2.3039 -4.104849 2.991171 
1 1 1   10    6   23 o   4.8433   1.1778   26.650   13.504   24.699   23.048   27.670   16.664   4.7909   1.7894   4.8958   1.5319 -0.1049466 2.355513 
1 1 1   10    6   24 f   4.4102   1.1361   21.881   13.249   15.218   18.683   28.622   18.793   3.9846   1.5781   4.8358   1.6349 -0.8511639 2.272298 
1 1 1   10    6   25 o   6.0042   1.5242   59.835   25.753   30.808   44.656   74.300   31.524   4.9847   2.2196   7.0236   2.0896 -2.038916 3.048456 
1 1 1   10    6   26 o   4.8937   1.2716   33.503   15.974   35.839   18.347   26.188   32.472   5.1849   1.6049   4.6024   1.9728 0.5824552 2.543197 
1 1 1   10    7    0 o   24.906   1.2223  641.002   50.873  648.164   58.420  618.532  103.483   25.342   1.1581   24.469   2.1529 -0.000000 0.000000 
1 1 1   10    7    1 o   9.8064   0.8159  100.514   13.947  104.837   16.353   88.980   26.711   10.224   0.7997   9.3889   1.4224 0.8349037 1.631848 
1 1 1   10    7    2 o   21.810   0.5591  477.260   24.382  473.001   34.807  481.362   34.164   21.713   0.8015   21.906   0.7798 -0.1929588 1.118228 
1 1 1   10    7    3 o   9.2090   0.4831   86.457   8.3942   80.650   14.247   89.545   10.389   8.9637   0.7947   9.4543   0.5494 -0.4906445 0.9661516 
1 1 1   10    7    4 o   26.323   0.5613  696.186   29.547  709.226   42.257  683.712   41.331   26.564   0.7954   26.082   0.7923 0.4816647 1.122685 
1 1 1   10    7    5 o   4.0065   0.7337   16.912   6.1432   10.584   8.8539   22.787   8.5308   3.3407   1.1222   4.6723   0.9454 -1.331530 1.467352 
1 1 1   10    7    6 o   16.244   0.5790  267.620   18.649  294.349   25.694  237.867   27.109   17.116   0.7506   15.372   0.8817 1.743404 1.157951 
1 1 1   10    7    7 o   18.807   0.5975  354.803   22.239  347.049   29.265  365.400   34.213   18.573   0.7878   19.041   0.8984 -0.4675465 1.194928 
1 1 1   10    7    8 o   20.591   0.4926  426.098   20.184  432.081   30.198  421.268   27.135   20.715   0.7289   20.467   0.6629 0.2487373 0.9852529 
1 1 1   10    7    9 f   6.5673   0.5703   43.665   7.4870   42.500   10.653   44.802   10.524   6.4792   0.8221   6.6554   0.7907 -0.1762538 1.140628 
1 1 1   10    7   10 o   13.061   0.4360  171.512   11.375  169.421   15.649  173.856   16.564   12.978   0.6029   13.143   0.6301 -0.1652632 0.8720859 
1 1 1   10    7   11 o   9.8720   0.4836   95.740   9.3392  112.554   15.259   85.669   11.809   10.537   0.7241   9.2065   0.6414 1.330862 0.9672635 
1 1 1   10    7   12 f   6.9279   0.5823   48.757   8.0122   48.448   10.705   49.151   12.081   6.9095   0.7747   6.9463   0.8696 -0.3678036E-01 1.164615 
1 1 1   10    7   13 o   9.7990   0.5412   96.655   10.544  102.779   15.974   91.928   14.037   10.068   0.7934   9.5304   0.7364 0.5371227 1.082471 
1 1 1   10    7   14 o   4.4374   0.9618   21.624   9.6829   10.300   16.925   27.134   11.806   3.8506   1.5093   5.0242   1.1927 -1.173553 1.923674 
1 1 1   10    7   15 f   4.0908   1.0838   11.730   11.728   22.048   19.669   6.0375   14.610   4.7617   1.6702   3.4199   1.3815 1.341751 2.167508 
1 1 1   10    7   16 o   4.6536   0.9762   23.142   9.9243   28.109   13.575   17.440   14.545   5.1002   1.3205   4.2071   1.4382 0.8931780 1.952488 
1 1 1   10    7   17 o   4.5263   0.9708   19.821   9.4560   29.278   15.525   14.242   11.923   5.2190   1.4403   3.8336   1.3022 1.385358 1.941676 
1 1 1   10    7   18 o   5.9691   1.0717   37.658   11.917   36.097   14.088   41.585   22.345   5.7984   1.2515   6.1399   1.7401 -0.3415599 2.143372 
1 1 1   10    7   19 o   5.9218   1.2308   40.512   15.370   45.322   18.475   29.700   27.697   6.4122   1.4718   5.4314   1.9730 0.9807272 2.461514 
1 1 1   10    7   20 o   4.4304   1.1867   17.736   14.585   10.615   23.124   22.442   18.796   4.2007   1.7226   4.6602   1.6328 -0.4594941 2.373466 
1 1 1   10    7   21 o   5.4468   1.4106   29.654   19.222   34.561   22.165   14.764   38.608   5.6274   1.7677   5.2662   2.1987 0.3612146 2.821147 
1 1 1   10    7   22 o   5.1548   1.4768   15.106   19.434   35.336   44.088   10.227   21.650   6.1681   2.4302   4.1415   1.6787 2.026625 2.953600 
1 1 1   10    7   23 o   4.4733   1.2140   18.417   17.499 -15.4005   30.581   34.878   21.337   3.6179   1.6930   5.3288   1.7404 -1.710872 2.428055 
1 1 1   10    7   24 o   6.4775   1.2102   51.605   16.258   64.453   23.138   39.076   22.848   7.3354   1.6204   5.6195   1.7981 1.715869 2.420491 
1 1 1   10    7   25 o   6.6731   1.2926   58.914   19.378   94.064   29.072   30.814   25.994   8.4712   1.7729   4.8750   1.8815 3.596242 2.585189 
1 1 1   10    7   26 o   3.6436   1.1140   8.1148   15.159  -5.6422   26.151   15.077   18.604   3.4311   1.5922   3.8561   1.5585 -0.4250021 2.228014 
1 1 1   10    8    0 f   19.489   0.9936  361.641   35.752  319.000   42.498  464.883   66.128   17.687   1.2145   21.290   1.5728 -0.000000 0.000000 
1 1 1   10    8    1 o   14.378   0.7825  192.865   17.835  183.536   19.676  235.837   42.227   13.518   0.7277   15.238   1.3856 -1.719490 1.565083 
1 1 1   10    8    2 o   19.308   0.5362  374.907   20.522  373.206   31.131  376.214   27.291   19.263   0.8080   19.354   0.7051 -0.9075928E-01 1.072403 
1 1 1   10    8    3 o   20.229   0.6009  414.239   24.091  392.129   36.030  432.117   32.399   19.728   0.9132   20.730   0.7814 -1.002285 1.201895 
1 1 1   10    8    4 o   16.852   0.4819  285.802   15.907  281.586   25.081  288.638   20.573   16.741   0.7491   16.963   0.6064 -0.2221527 0.9637994 
1 1 1   10    8    5 f   25.451   0.5813  651.800   29.493  654.330   40.149  648.835   43.468   25.511   0.7869   25.391   0.8560 0.1198158 1.162689 
1 1 1   10    8    6 o   17.736   0.4624  317.033   16.329  302.674   23.927  329.550   22.339   17.355   0.6893   18.118   0.6165 -0.7630444 0.9248134 
1 1 1   10    8    7 o   6.9571   0.4987   50.357   6.6938   61.859   9.1501   37.115   9.8180   7.8477   0.5830   6.0665   0.8092 1.781262 0.9973315 
1 1 1   10    8    8 o   19.085   0.4937  367.850   18.617  370.997   24.560  363.600   28.544   19.194   0.6398   18.976   0.7521 0.2176762 0.9874237 
1 1 1   10    8    9 o   14.929   0.4278  222.124   12.694  242.643   19.300  206.482   16.852   15.529   0.6214   14.330   0.5880 1.199121 0.8555428 
1 1 1   10    8   10 o   12.663   0.5214  162.874   13.139  142.218   18.319  184.755   18.854   11.825   0.7745   13.500   0.6983 -1.674078 1.042871 
1 1 1   10    8   11 o   10.647   0.6978  113.831   14.322  108.835   17.836  122.900   24.030   10.350   0.8617   10.944   1.0978 -0.5945873 1.395636 
1 1 1   10    8   12 o   4.7463   0.9402   27.038   9.4754   7.3000   19.661   33.009   10.814   3.8913   1.5912   5.6012   1.0021 -1.709914 1.880472 
1 1 1   10    8   13 o   5.1744   0.8085   26.727   7.9840   37.873   13.288   20.430   9.9879   5.9721   1.1543   4.3766   1.1324 1.595532 1.616993 
1 1 1   10    8   14 o   7.5508   0.5993   58.272   8.9960   65.973   12.791   50.735   12.654   8.0545   0.7941   7.0470   0.8978 1.007503 1.198602 
1 1 1   10    8   15 o   5.6217   0.8191   33.949   8.8166   36.666   11.284   29.691   14.127   5.9967   0.9409   5.2468   1.3411 0.7498202 1.638226 
1 1 1   10    8   16 o   3.4126   0.9210   4.9027   9.4129   17.510   14.250  -4.8569   12.538   4.2121   1.4237   2.6131   1.1689 1.598975 1.842052 
1 1 1   10    8   17 o   3.5427   1.0789   1.5694   13.801   3.1705   18.396  -0.4921   20.875   3.5251   1.4973   3.5602   1.5537 -0.3511596E-01 2.157759 
1 1 1   10    8   18 o   4.7848   1.0142   24.761   10.489   22.318   15.709   26.725   14.090   4.6117   1.4926   4.9578   1.3736 -0.3461146 2.028421 
1 1 1   10    8   19 o   5.2434   1.2708   18.943   13.632   49.805   31.018   11.556   15.176   6.6736   2.0902   3.8131   1.4460 2.860545 2.541645 
1 1 1   10    8   20 o   6.8521   1.2969   34.879   13.897   87.602   37.628   26.552   14.954   8.7337   2.1650   4.9705   1.4284 3.763184 2.593768 
1 1 1   10    8   21 o   4.7024   1.2644   20.357   17.036   8.2701   25.735   29.786   22.730   4.2137   1.7793   5.1911   1.7969 -0.9774222 2.528752 
1 1 1   10    8   22 o   3.0459   0.9832  -7.0839   13.328 -11.3129   18.323  -2.3333   19.421   2.8450   1.3244   3.2468   1.4534 -0.4018350 1.966324 
1 1 1   10    8   23 o   2.9801   1.4597 -38.0326   29.352   0.0000   0.0000 -38.0326   29.352  ?   ?    2.9801   1.4597      ?      ? 
1 1 1   10    8   24 f   4.5733   1.2339   21.676   14.863   29.659   26.210   17.892   18.045   4.9942   1.8987   4.1525   1.5762 0.8417196 2.467738 
1 1 1   10    8   25 o   3.7479   1.2607  -8.1848   22.539 -80.1217   61.404   3.0167   24.230   3.8539   1.9260   3.6419   1.6273 0.2120190 2.521429 
1 1 1   10    8   26 o   6.0551   1.5851   45.671   24.692   97.052   44.603   22.967   29.649   7.5057   2.5188   4.6045   1.9250 2.901139 3.170159 
1 1 1   10    9    0 o   6.6757   1.2912   49.500   15.383   49.500   15.383   0.0000   0.0000   6.6757   1.2912   6.6757   1.2912 -0.000000 0.000000 
1 1 1   10    9    1 o   10.472   0.7694  110.216   16.115  110.216   16.115   0.0000   0.0000   10.472   0.7694  ?   ?       ?      ? 
1 1 1   10    9    2 o   13.011   0.6960  170.432   18.097  161.600   25.095  180.000   26.121   12.660   0.9911   13.362   0.9774 -0.7028151 1.392002 
1 1 1   10    9    3 o   12.025   0.4651  145.035   11.127  146.393   16.636  143.937   14.968   12.074   0.6889   11.977   0.6249 0.9728813E-01 0.9301059 
1 1 1   10    9    4 o   12.241   0.5830  150.628   14.264  143.673   19.772  158.176   20.597   11.947   0.8275   12.536   0.8215 -0.5890789 1.166029 
1 1 1   10    9    5 o   1.9150   0.6269  -8.5633   4.4643 -11.0635   5.0034   1.2000   9.8872   1.1847   0.5847   2.6452   1.1092 -1.460517 1.253816 
1 1 1   10    9    6 o   14.019   0.4330  197.521   12.139  195.589   17.164  199.454   17.171   13.950   0.6152   14.088   0.6094 -0.1378212 0.8659504 
1 1 1   10    9    7 o   11.291   0.4257  128.904   9.5538  122.325   14.091  134.501   12.997   11.018   0.6394   11.564   0.5620 -0.5452862 0.8513089 
1 1 1   10    9    8 o   11.663   0.4954  135.039   10.889  131.117   13.242  143.228   19.133   11.420   0.5798   11.906   0.8035 -0.4862986 0.9908426 
1 1 1   10    9    9 o   8.9160   0.4573   81.204   8.0709   90.036   11.102   71.305   11.754   9.4440   0.5878   8.3879   0.7006 1.056125 0.9145368 
1 1 1   10    9   10 o   6.9941   0.5640   51.537   7.5654   39.567   11.524   60.603   10.029   6.2363   0.9240   7.7519   0.6469 -1.515569 1.127903 
1 1 1   10    9   11 f   4.0076   0.7331   17.119   5.9011   16.607   8.8539   17.528   7.9157   3.9554   1.0861   4.0598   0.9849 -0.1044302 1.466172 
1 1 1   10    9   12 o   6.8690   0.5363   47.836   7.3585   45.586   10.472   50.030   10.342   6.7067   0.7807   7.0313   0.7354 -0.3246284 1.072555 
1 1 1   10    9   13 o   5.7593   0.7750   35.228   8.5949   37.647   12.451   33.025   11.879   5.9552   1.0854   5.5634   1.1066 0.3917503 1.550012 
1 1 1   10    9   14 o   5.6433   1.0870   33.699   11.823   33.699   11.823   0.0000   0.0000   5.6433   1.0870  ?   ?       ?      ? 
1 1 1   10    9   15 o   5.7820   0.8886   36.033   10.235   25.893   14.722   45.518   14.238   4.9089   1.4192   6.6551   1.0697 -1.746212 1.777218 
1 1 1   10    9   16 o   3.8224   1.0052   11.780   10.591   3.3009   16.829   17.342   13.629   3.4684   1.4502   4.1764   1.3923 -0.7080252 2.010337 
1 1 1   10    9   17 o   8.1969   0.6818   67.932   10.978   64.912   14.118   72.552   17.461   7.9830   0.8842   8.4109   1.0380 -0.4278274 1.363585 
1 1 1   10    9   18 o   4.2024   1.1357   14.724   13.253   13.171   17.872   16.622   19.755   4.0471   1.5607   4.3577   1.6504 -0.3105793 2.271447 
1 1 1   10    9   19 o   3.1003   1.0010  -9.8232   13.768  -9.5170   20.311 -10.0835   18.727   3.1820   1.4492   3.0186   1.3813 0.1633263 2.002043 
1 1 1   10    9   20 o   7.1316   1.3140   39.005   19.557   12.949   22.983  107.387   37.232   4.4207   1.7505   9.8426   1.9603 -5.421862 2.628082 
1 1 1   10    9   21 o   5.0252   0.8497   22.165   11.821   55.204   16.337 -14.1343   17.124   7.3032   1.1185   2.7472   1.2794 4.555984 1.699353 
1 1 1   10    9   22 o   5.5628   1.6201   21.022   33.435   65.357   44.691 -35.3362   50.387   6.8255   2.5022   4.3002   2.0587 2.525273 3.240204 
1 1 1   10    9   23 f   4.4909   1.2858   21.267   17.865   19.894   27.424   22.280   23.548   4.4867   1.8614   4.4950   1.7744 -0.8334637E-02 2.571672 
1 1 1   10    9   24 o   4.3024   1.4303  -0.3454   31.198 -29.0367   57.210   11.798   37.219   4.2270   2.0635   4.3777   1.9812 -0.1506572 2.860659 
1 1 1   10    9   25 o   3.5720   1.5820   5.2164   22.389   5.2164   22.389   0.0000   0.0000   3.5720   1.5820  ?   ?       ?      ? 
1 1 1   10   10    0 o   7.4766   1.5662   63.290   20.632   63.290   20.632   0.0000   0.0000   7.4766   1.5662   7.4766   1.5662 -0.000000 0.000000 
1 1 1   10   10    1 o   17.253   0.8856  285.969   25.897  272.148   29.304  335.251   55.335   16.426   0.8920   18.081   1.5302 -1.654743 1.771250 
1 1 1   10   10    2 o   7.6662   0.5802   62.448   8.4187   44.574   12.844   75.913   11.147   6.6403   0.9671   8.6920   0.6412 -2.051735 1.160374 
1 1 1   10   10    3 o   18.153   0.4945  331.477   17.943  315.759   25.162  347.742   25.596   17.713   0.7102   18.592   0.6883 -0.8790188 0.9890699 
1 1 1   10   10    4 o   5.7485   0.6128   33.098   6.7483   43.746   10.336   25.186   8.9093   6.5872   0.7845   4.9099   0.9415 1.677320 1.225562 
1 1 1   10   10    5 o   20.074   0.4976  406.748   19.821  411.078   26.502  401.252   29.860   20.206   0.6558   19.943   0.7486 0.2634811 0.9952554 
1 1 1   10   10    6 o   14.523   0.5384  212.291   15.413  219.111   24.078  207.556   20.061   14.707   0.8186   14.339   0.6995 0.3682709 1.076751 
1 1 1   10   10    7 f   13.689   0.4652  190.462   12.366  181.134   19.776  196.452   15.846   13.399   0.7379   13.979   0.5668 -0.5803757 0.9304709 
1 1 1   10   10    8 o   5.2829   0.7310   29.223   7.3529   27.019   9.5379   32.452   11.544   5.0490   0.9799   5.5168   1.0849 -0.4677949 1.461918 
1 1 1   10   10    9 o   8.0737   0.4560   65.732   7.3627   66.054   10.506   65.420   10.321   8.0927   0.6491   8.0547   0.6407 0.3804398E-01 0.9120438 
1 1 1   10   10   10 o   5.2559   0.9462   29.914   9.9669   30.280   14.376   29.574   13.831   5.2847   1.3540   5.2270   1.3221 0.5772495E-01 1.892421 
1 1 1   10   10   11 f   6.8779   0.6686   48.340   9.1473   47.223   13.573   49.270   12.382   6.7973   0.9984   6.9586   0.8897 -0.1613059 1.337281 
1 1 1   10   10   12 o   8.2622   0.6364   65.349   9.9291   57.565   11.926   82.935   17.925   7.5283   0.7921   8.9960   0.9963 -1.467618 1.272778 
1 1 1   10   10   13 o   7.5151   0.6398   57.539   9.5412   57.489   12.730   57.603   14.412   7.5201   0.8464   7.5100   0.9595 0.1001692E-01 1.279513 
1 1 1   10   10   14 o   7.0397   0.6661   50.646   9.3684   49.366   13.442   51.856   13.064   6.9492   0.9671   7.1303   0.9161 -0.1810265 1.332141 
1 1 1   10   10   15 o   7.5318   0.7768   58.046   11.666   57.935   15.894   58.176   17.176   7.5306   1.0553   7.5330   1.1401 -0.2382278E-02 1.553517 
1 1 1   10   10   16 o   4.5293   1.0316   21.438   10.364   19.660   13.087   24.428   16.970   4.2947   1.3595   4.7639   1.5520 -0.4692502 2.063202 
1 1 1   10   10   17 o   6.8783   0.8149   49.938   10.772   38.434   14.852   62.705   15.646   5.9526   1.2851   7.8040   1.0024 -1.851399 1.629859 
1 1 1   10   10   18 o   6.6365   0.8950   44.606   11.559   77.862   18.086   21.640   15.030   8.7118   1.0380   4.5611   1.4583 4.150656 1.789978 
1 1 1   10   10   19 o   4.8636   1.1080   24.834   13.418   36.246   17.022   6.1045   21.807   5.7524   1.4731   3.9748   1.6554 1.777606 2.215925 
1 1 1   10   10   20 f   4.8533   1.1412   25.181   13.112   19.427   18.288   31.267   18.808   4.4313   1.6042   5.2754   1.6236 -0.8440871 2.282497 
1 1 1   10   10   21 o   4.0960   1.2071   5.4164   18.125   23.556   23.258 -22.6388   28.925   4.7709   1.7945   3.4211   1.6151 1.349807 2.414255 
1 1 1   10   10   22 o   4.3297   1.1701   20.189   14.446   12.663   21.403   26.486   19.579   3.9678   1.6452   4.6916   1.6644 -0.7238312 2.340222 
1 1 1   10   10   23 o   4.7591   1.2661   21.120   18.237   41.982   25.092  -2.2441   26.553   5.7659   1.8876   3.7523   1.6880 2.013598 2.532274 
1 1 1   10   10   24 o   5.9653   1.7403   47.310   22.047   47.310   22.047   0.0000   0.0000   5.9653   1.7403  ?   ?       ?      ? 
1 1 1   10   10   25 o   5.4019   1.2624   40.793   16.048   45.435   21.747   35.243   23.778   5.7594   1.7406   5.0445   1.8288 0.7149525 2.524730 
1 1 1   10   11    0 o   18.137   1.1737  346.633   40.858  412.912   57.798  280.426   57.766   20.013   1.4620   16.261   1.8366 -0.000000 0.000000 
1 1 1   10   11    1 f   3.7580   0.7840   14.248   5.6490   14.299   6.4359   14.075   11.790   3.6873   0.8841   3.8287   1.2949 -0.1414073 1.567990 
1 1 1   10   11    2 o   10.800   0.5173  118.996   11.038  105.941   16.330  129.978   14.977   10.240   0.7974   11.361   0.6592 -1.120722 1.034537 
1 1 1   10   11    3 f   15.947   0.6356  257.109   20.049  251.167   26.335  265.300   30.920   15.745   0.8363   16.149   0.9573 -0.4043808 1.271164 
1 1 1   10   11    4 o   4.4471   0.8616   21.468   7.7545   23.516   9.5565   17.520   13.268   4.7125   1.0417   4.1817   1.3728 0.5307522 1.723265 
1 1 1   10   11    5 o   16.745   0.4303  281.740   14.372  277.964   19.567  286.164   21.178   16.626   0.5884   16.863   0.6279 -0.2370167 0.8605561 
1 1 1   10   11    6 o   3.3336   0.7032   11.468   5.8680   18.438   7.3846  -0.4720   9.6657   4.1760   0.9099   2.4912   1.0723 1.684845 1.406309 
1 1 1   10   11    7 o   11.477   0.4347  132.827   9.9102  133.637   14.926  132.189   13.253   11.502   0.6488   11.452   0.5786 0.5079937E-01 0.8693717 
1 1 1   10   11    8 o   13.702   0.4168  189.315   11.411  198.030   16.116  180.555   16.158   14.021   0.5747   13.383   0.6037 0.6379681 0.8335036 
1 1 1   10   11    9 o   6.8201   0.7143   47.400   9.6926   41.120   13.233   54.670   14.237   6.3295   1.0453   7.3107   0.9737 -0.9811530 1.428570 
1 1 1   10   11   10 o   8.3575   0.4704   70.695   7.8433   65.874   11.194   75.345   10.993   8.0735   0.6932   8.6415   0.6361 -0.5680656 0.9408265 
1 1 1   10   11   11 o   6.9912   0.5630   49.521   7.8622   46.543   10.846   52.819   11.413   6.7695   0.8011   7.2129   0.7912 -0.4433947 1.125931 
1 1 1   10   11   12 o   3.4896   0.8470   10.396   8.5327   19.780   10.144 -12.3000   15.776   4.3041   1.1546   2.6752   1.2397 1.628969 1.694089 
1 1 1   10   11   13 o   4.1859   0.9677   16.966   9.1532   13.831   11.637   22.054   14.823   3.7758   1.2865   4.5960   1.4459 -0.8202114 1.935344 
1 1 1   10   11   14 o   12.080   0.5002  146.848   11.941  143.359   15.640  151.726   18.490   11.917   0.6562   12.242   0.7552 -0.3243790 1.000444 
1 1 1   10   11   15 f   5.4321   1.2047   33.401   15.940   10.040   26.731   46.290   19.856   4.4263   1.8372   6.4378   1.5588 -2.011549 2.409348 
1 1 1   10   11   16 o   5.0757   1.1297   26.161   12.551   21.564   15.925   33.700   20.393   4.5806   1.5040   5.5708   1.6860 -0.9901648 2.259323 
1 1 1   10   11   17 o   3.9942   1.1821  -0.1409   11.858   25.592   30.596  -4.6895   12.863   5.3422   2.0466   2.6462   1.1838 2.696022 2.364286 
1 1 1   10   11   18 f   4.8255   1.1763   25.738   14.771   35.094   16.553 -10.8273   32.723   5.5998   1.4622   4.0513   1.8430 1.548535 2.352566 
1 1 1   10   11   19 f   4.8913   1.3859   17.075   17.420   7.4807   41.213   19.162   19.222   5.2244   2.2306   4.5582   1.6455 0.6662917 2.771852 
1 1 1   10   11   20 o   4.5074   1.2230   5.8995   15.736  -8.7288   19.024   37.600   28.005   3.1206   1.4140   5.8942   1.9958 -2.773624 2.445905 
1 1 1   10   11   21 o   3.7695   1.1095   8.1696   13.978  -4.4000   24.254   14.420   17.104   3.5711   1.6093   3.9678   1.5277 -0.3966630 2.218921 
1 1 1   10   11   22 o   4.9825   1.0129   29.672   12.513   50.994   17.486   7.2968   17.913   6.4961   1.3880   3.4690   1.4755 3.027146 2.025798 
1 1 1   10   11   23 o   4.4767   1.4009   15.693   21.925   12.993   47.539   16.422   24.710   4.7418   2.1811   4.2116   1.7587 0.5302072 2.801874 
1 1 1   10   11   24 f   3.4280   1.1308 -12.7345   18.844 -27.9179   24.583   8.8990   29.343   2.8347   1.3768   4.0213   1.7943 -1.186651 2.261627 
1 1 1   10   11   25 o   4.3077   1.4026   5.3754   24.398   2.1655   51.962   6.2832   27.633   4.6588   2.1886   3.9567   1.7547 0.7020855 2.805212 
1 1 1   10   12    0 o   27.231   1.9913  776.413  107.118   0.0000   0.0000  776.413  107.118   27.231   1.9913   27.231   1.9913 -0.000000 0.000000 
1 1 1   10   12    1 o   3.3264   1.0250   11.250   7.4934   11.250   7.4934   0.0000   0.0000   3.3264   1.0250  ?   ?       ?      ? 
1 1 1   10   12    2 o   20.824   0.5742  438.735   23.675  435.284   36.049  441.353   31.395   20.736   0.8692   20.912   0.7506 -0.1764870 1.148491 
1 1 1   10   12    3 o   7.4439   0.6838   58.095   9.1621   60.581   10.953   52.300   16.721   7.7471   0.7069   7.1406   1.1708 0.6065545 1.367680 
1 1 1   10   12    4 o   8.6557   0.6127   77.351   9.5523   74.200   17.718   78.642   11.342   8.4918   1.0432   8.8196   0.6430 -0.3278732 1.225460 
1 1 1   10   12    5 o   12.729   0.4514  162.364   11.435  151.204   15.268  176.623   17.258   12.238   0.6238   13.221   0.6527 -0.9827986 0.9028628 
1 1 1   10   12    6 o   18.444   0.4485  342.869   16.541  348.382   23.694  337.627   23.101   18.588   0.6373   18.301   0.6312 0.2877235 0.8969735 
1 1 1   10   12    7 o   6.0011   0.5474   36.419   6.5057   29.915   8.9095   43.848   9.5221   5.4236   0.8214   6.5786   0.7237 -1.155001 1.094706 
1 1 1   10   12    8 o   8.7948   0.4724   79.142   8.2006   88.524   11.222   68.392   12.013   9.3701   0.5988   8.2196   0.7308 1.150532 0.9447720 
1 1 1   10   12    9 o   4.5406   0.8228   23.539   7.6457   13.659   12.895   28.895   9.4948   3.8316   1.3516   5.2496   0.9388 -1.418086 1.645666 
1 1 1   10   12   10 o   5.6884   0.6716   33.064   7.4390   29.687   9.8117   37.630   11.409   5.3104   0.9591   6.0664   0.9403 -0.7559652 1.343158 
1 1 1   10   12   11 o   4.5135   1.0746   21.746   9.5610   21.746   9.5610   0.0000   0.0000   4.5135   1.0746  ?   ?       ?      ? 
1 1 1   10   12   12 o   10.305   0.5110  107.229   10.473  123.603   15.186   92.377   14.462   11.060   0.6865   9.5504   0.7572 1.509294 1.022065 
1 1 1   10   12   13 f   4.9180   0.9247   28.082   9.2292   32.882   10.631   13.400   18.593   5.6778   0.9362   4.1582   1.5948 1.519584 1.849317 
1 1 1   10   12   14 o   4.7142   0.9351   24.005   10.948  -0.5531   17.602   39.499   13.981   3.3391   1.4421   6.0893   1.1907 -2.750272 1.870126 
1 1 1   10   12   15 o   10.554   0.5705  111.446   11.934   93.334   15.912  134.731   18.042   9.5830   0.8302   11.524   0.7828 -1.941029 1.141053 
1 1 1   10   12   16 o   4.5422   0.9969   19.521   10.243   10.604   13.018   34.019   16.599   3.5596   1.3418   5.5249   1.4746 -1.965276 1.993719 
1 1 1   10   12   17 o   6.3895   1.0026   45.998   12.773   31.726   19.269   57.185   17.060   5.3687   1.6419   7.4102   1.1511 -2.041561 2.005246 
1 1 1   10   12   18 o   6.1054   1.0129   40.410   12.279   31.177   17.378   49.616   17.352   5.3876   1.5372   6.8232   1.3193 -1.435591 2.025700 
1 1 1   10   12   19 o   3.5016   0.9574   5.8441   10.980 -13.0541   17.011   19.340   14.376   2.7329   1.2735   4.2703   1.4300 -1.537328 1.914866 
1 1 1   10   12   20 o   3.7031   1.1567   1.8442   13.843   10.200   30.387  -0.3440   15.550   4.3693   1.8909   3.0368   1.3327 1.332555 2.313395 
1 1 1   10   12   21 o   5.3567   1.1439   37.869   15.643   8.4869   25.556   55.472   19.781   3.9623   1.7244   6.7510   1.5036 -2.788635 2.287898 
1 1 1   10   12   22 o   5.4914   1.1995   35.600   14.750   25.582   19.730   48.292   22.208   4.7269   1.6714   6.2559   1.7210 -1.528955 2.399080 
1 1 1   10   12   23 o   4.8071   1.1512   13.691   15.876   63.646   26.378 -14.6834   19.880   6.7984   1.8779   2.8158   1.3323 3.982594 2.302486 
1 1 1   10   12   24 o   3.8085   1.2026   4.1354   19.015  -9.2945   26.013   19.544   27.864   3.3169   1.5551   4.3000   1.8349 -0.9831038 2.405278 
1 1 1   10   13    1 o   20.964   0.7245  438.630   28.972  488.043   50.079  413.771   35.520   21.764   1.1505   20.163   0.8808 1.601341 1.448940 
1 1 1   10   13    2 o   8.7947   0.7072   78.724   12.418   72.900   17.052   85.300   18.120   8.4478   1.0092   9.1415   0.9911 -0.6937027 1.414474 
1 1 1   10   13    3 o   18.390   0.5025  350.652   17.331  314.354   29.401  369.981   21.455   17.606   0.8350   19.174   0.5595 -1.568081 1.005081 
1 1 1   10   13    4 o   11.790   0.4926  140.634   11.568  157.215   16.548  124.785   16.178   12.476   0.6632   11.104   0.7285 1.372366 0.9851326 
1 1 1   10   13    5 o   7.0246   0.6490   53.781   8.3156   62.737   10.741   40.383   13.137   7.8744   0.6820   6.1749   1.1043 1.699502 1.297943 
1 1 1   10   13    6 o   5.3809   0.8122   32.325   7.1876   26.500   15.572   33.902   8.1023   4.9724   1.4660   5.7894   0.6998 -0.8170176 1.624444 
1 1 1   10   13    7 o   14.301   0.4693  206.097   13.381  201.335   18.138  211.785   19.823   14.125   0.6421   14.478   0.6846 -0.3529444 0.9385597 
1 1 1   10   13    8 o   8.4408   0.4532   72.170   7.6214   66.863   10.964   77.132   10.602   8.1353   0.6738   8.7462   0.6061 -0.6109009 0.9063071 
1 1 1   10   13    9 o   2.9262   1.1091   6.5587   8.9247   0.0000   0.0000   6.5587   8.9247  ?   ?    2.9262   1.1091      ?      ? 
1 1 1   10   13   10 f   2.9672   0.8374   4.4460   7.4376   2.1797   9.7300   7.6316   11.536   2.6759   1.1093   3.2586   1.2546 -0.5826612 1.674723 
1 1 1   10   13   11 o   9.7643   0.4722   96.239   9.2180   99.790   13.235   92.893   12.847   9.9394   0.6658   9.5892   0.6698 0.3502188 0.9444221 
1 1 1   10   13   12 o   4.5242   0.9021   20.373   8.2911   16.130   10.303   28.171   13.967   3.9373   1.1999   5.1112   1.3473 -1.173981 1.804118 
1 1 1   10   13   13 o   6.5839   0.6990   45.320   8.8774   50.127   12.153   39.819   12.999   7.0233   0.8652   6.1446   1.0981 0.8787284 1.397955 
1 1 1   10   13   14 o   7.0574   0.7886   55.010   10.052   42.886   16.540   62.111   12.658   6.2971   1.3536   7.8177   0.8096 -1.520582 1.577237 
1 1 1   10   13   15 f   4.7740   1.0651   24.598   11.342   24.679   16.835   24.530   15.348   4.7924   1.5445   4.7557   1.4672 0.3669643E-01 2.130299 
1 1 1   10   13   16 o   6.2762   0.9092   34.630   12.057   82.607   20.373   8.7707   14.957   8.9432   1.1390   3.6092   1.4175 5.334075 1.818441 
1 1 1   10   13   17 o   4.4772   1.0727   15.144   12.406   35.837   19.544   1.1775   16.056   5.6925   1.6322   3.2620   1.3925 2.430517 2.145461 
1 1 1   10   13   18 o   7.2541   0.9543   56.380   13.332   36.962   18.030   79.803   19.803   5.7570   1.5371   8.7511   1.1315 -2.994129 1.908600 
1 1 1   10   13   19 f   3.4979   1.0542  -0.5092   13.387   9.8886   19.266 -10.2169   18.615   3.9702   1.5925   3.0257   1.3817 0.9444938 2.108382 
1 1 1   10   13   20 o   4.5090   1.2682   18.196   18.360 -45.9666   45.553   30.642   20.062   3.9082   1.8925   5.1097   1.6886 -1.201494 2.536329 
1 1 1   10   13   21 o   5.1224   1.1016   31.938   12.279   29.189   16.758   35.125   18.042   4.9071   1.5363   5.3378   1.5792 -0.4307556 2.203213 
1 1 1   10   13   22 f   4.6330   1.3512   25.412   18.119 -11.1226   55.777   29.722   19.158   4.4502   2.1397   4.8158   1.6506 -0.3656545 2.702413 
1 1 1   10   13   23 o   4.6177   1.3251   26.372   18.942   29.395   28.994   24.121   25.019   4.7575   1.9374   4.4779   1.8082 0.2796221 2.650115 
1 1 1   10   13   24 o   3.8978   1.2364   2.4813   19.994   11.650   29.593  -5.2187   27.120   4.2155   1.8446   3.5801   1.6470 0.6353636 2.472862 
1 1 1   10   14    0 o   16.372   0.9864  274.200   32.030  274.200   32.030   0.0000   0.0000   16.372   0.9864   16.372   0.9864 -0.000000 0.000000 
1 1 1   10   14    1 o   15.681   0.6692  251.775   20.513  253.270   26.425  249.508   32.542   15.777   0.8375   15.585   1.0440 0.1919641 1.338424 
1 1 1   10   14    2 o   11.658   0.4937  137.415   11.467  121.742   15.939  154.228   16.508   10.964   0.7269   12.352   0.6682 -1.388515 0.9873902 
1 1 1   10   14    3 o   10.198   0.5305  106.520   10.447  100.656   16.894  110.150   13.293   9.9495   0.8490   10.446   0.6363 -0.4965601 1.060929 
1 1 1   10   14    4 o   16.392   0.5115  270.914   16.303  275.891   26.442  267.862   20.708   16.491   0.8017   16.293   0.6355 0.1985607 1.023023 
1 1 1   10   14    5 o   6.3316   0.5437   40.550   6.7983   40.218   8.9216   41.010   10.498   6.3070   0.7073   6.3562   0.8258 -0.4915237E-01 1.087307 
1 1 1   10   14    6 o   13.246   0.4262  174.717   11.212  196.091   17.130  158.697   14.831   13.944   0.6143   12.548   0.5909 1.395868 0.8523610 
1 1 1   10   14    7 f   5.5506   0.7316   32.493   7.2977   31.623   13.185   32.877   8.7623   5.4119   1.2442   5.6893   0.7701 -0.2773252 1.463195 
1 1 1   10   14    8 o   5.8093   0.9960   35.880   11.260   32.029   14.419   41.900   18.025   5.4327   1.3363   6.1860   1.4773 -0.7533188 1.992011 
1 1 1   10   14    9 o   13.715   0.4357  188.947   11.892  196.504   17.868  182.938   15.934   13.956   0.6401   13.474   0.5913 0.4815865 0.8714474 
1 1 1   10   14   10 o   10.915   0.4472  119.855   9.7367  132.722   14.210  108.466   13.368   11.468   0.6196   10.363   0.6450 1.104724 0.8943743 
1 1 1   10   14   11 o   15.602   0.4505  245.238   14.046  258.616   20.233  232.792   19.515   16.013   0.6318   15.190   0.6423 0.8227272 0.9009568 
1 1 1   10   14   12 o   10.665   0.7328  105.425   14.600  150.600   27.282   87.293   17.284   12.085   1.1287   9.2450   0.9348 2.840380 1.465533 
1 1 1   10   14   13 o   5.2654   0.9130   30.302   9.6774   22.872   14.030   37.046   13.366   4.6393   1.3972   5.8916   1.1755 -1.252366 1.825912 
1 1 1   10   14   14 o   6.2821   0.9605   49.269   11.173   25.947   20.542   59.066   13.315   4.9751   1.7090   7.5890   0.8772 -2.613945 1.920994 
1 1 1   10   14   15 o   4.7352   1.0782   23.227   11.686   27.037   16.528   19.418   16.525   5.0268   1.5171   4.4436   1.5325 0.5832500 2.156369 
1 1 1   10   14   16 o   4.9068   1.0956   26.727   11.971   19.658   20.835   30.210   14.626   4.5819   1.7033   5.2318   1.3785 -0.6499615 2.191228 
1 1 1   10   14   17 o   6.1583   1.0219   43.638   12.986   57.165   16.811   23.621   20.449   7.4416   1.1295   4.8749   1.7034 2.566702 2.043830 
1 1 1   10   14   18 o   5.9902   0.9460   39.018   11.405   50.196   15.929   27.260   16.337   6.9596   1.1444   5.0208   1.5067 1.938781 1.892052 
1 1 1   10   14   19 o   5.8227   1.3273   42.965   17.656   35.013   29.722   47.302   21.948   5.4181   2.0304   6.2274   1.7100 -0.8093534 2.654523 
1 1 1   10   14   20 o   5.6683   1.0805   41.181   12.953   53.545   18.490   29.265   18.152   6.5774   1.4450   4.7593   1.6068 1.818165 2.160975 
1 1 1   10   14   21 o   4.7026   1.2773   24.518   15.686   25.800   17.964   20.400   32.186   4.6777   1.5984   4.7276   1.9927 -0.4996109E-01 2.554540 
1 1 1   10   14   22 o   3.1524   0.9950  -0.6411   12.858   3.3624   17.442  -5.4065   19.029   3.2672   1.4232   3.0376   1.3908 0.2296400 1.989981 
1 1 1   10   14   23 o   3.7077   1.6300   6.9395   23.351   6.9395   23.351   0.0000   0.0000   3.7077   1.6300  ?   ?       ?      ? 
1 1 1   10   15    0 o   35.888   1.0065  1305.34   72.111  1305.34   72.111   0.0000   0.0000   35.888   1.0065   35.888   1.0065 -0.000000 0.000000 
1 1 1   10   15    1 o   29.301   1.0982  879.364   48.948  943.645  117.375  865.831   53.854   29.452   1.9927   29.151   0.9237 0.3006821 2.196355 
1 1 1   10   15    2 o   17.869   0.5360  321.605   15.865  326.600   33.875  320.202   17.955   17.894   0.9465   17.844   0.5031 0.5052376E-01 1.071934 
1 1 1   10   15    3 f   25.405   0.5798  655.088   26.150  655.700   50.235  654.861   30.626   25.324   0.9919   25.485   0.6009 -0.1617069 1.159662 
1 1 1   10   15    4 o   9.5977   0.7786   94.638   12.383   95.280   26.272   94.455   14.040   9.5397   1.3770   9.6558   0.7270 -0.1160889 1.557116 
1 1 1   10   15    5 o   6.0608   0.7007   38.331   8.2741   34.550   11.672   42.150   11.731   5.7042   1.0622   6.4175   0.9140 -0.7132931 1.401301 
1 1 1   10   15    6 o   13.398   0.4796  181.611   12.779  181.053   19.087  182.064   17.203   13.371   0.7137   13.425   0.6407 -0.5357933E-01 0.9591360 
1 1 1   10   15    7 o   10.493   0.4720  111.034   9.8970  117.146   14.267  105.364   13.741   10.772   0.6622   10.214   0.6726 0.5576048 0.9439316 
1 1 1   10   15    8 o   19.642   0.5260  377.614   18.657  361.275   21.863  421.400   35.789   18.935   0.5773   20.349   0.8794 -1.413912 1.051925 
1 1 1   10   15    9 o   12.653   0.5408  161.812   13.366  164.763   21.412  159.928   17.108   12.729   0.8410   12.577   0.6801 0.1521702 1.081616 
1 1 1   10   15   10 o   16.986   0.4416  290.549   14.991  292.802   21.660  288.478   20.769   17.047   0.6353   16.925   0.6136 0.1220760 0.8832090 
1 1 1   10   15   11 o   14.527   0.4943  218.020   13.838  201.530   22.329  228.302   17.633   14.038   0.7953   15.017   0.5871 -0.9793663 0.9885401 
1 1 1   10   15   12 o   12.455   0.4472  156.596   11.137  159.880   15.787  153.342   15.714   12.586   0.6272   12.324   0.6375 0.2618961 0.8943090 
1 1 1   10   15   13 o   10.130   0.5153  104.451   10.376  104.952   15.567  104.052   13.919   10.141   0.7675   10.118   0.6879 0.2360439E-01 1.030648 
1 1 1   10   15   14 f   6.6531   0.7874   46.931   10.055   55.551   14.013   37.780   14.437   7.3741   0.9501   5.9321   1.2560 1.441919 1.574877 
1 1 1   10   15   15 o   8.6869   0.6510   76.209   11.124   98.642   16.956   59.261   14.738   9.8022   0.8649   7.5716   0.9733 2.230655 1.302052 
1 1 1   10   15   16 o   6.8464   1.2866   56.087   17.717   30.218   36.131   64.276   20.329   5.8230   2.2256   7.8697   1.2916 -2.046638 2.573235 
1 1 1   10   15   17 o   3.7365   1.6040   2.1003   21.522   2.1003   21.522   0.0000   0.0000   3.7365   1.6040  ?   ?       ?      ? 
1 1 1   10   15   18 f   5.3221   1.2484   35.710   15.484   35.663   21.153   35.764   22.725   5.3281   1.7326   5.3161   1.7978 0.1200581E-01 2.496815 
1 1 1   10   15   19 o   4.0671   1.2054   6.6490   18.419 -20.2000   26.524   31.658   25.599   3.1673   1.5100   4.9669   1.8793 -1.799584 2.410824 
1 1 1   10   15   20 o   4.8828   1.3161   26.429   17.837   27.307   25.352   25.568   25.101   4.9308   1.8691   4.8348   1.8533 0.9603357E-01 2.632214 
1 1 1   10   15   21 o   4.6951   1.2599   28.147   16.331   25.826   24.207   30.086   22.124   4.5842   1.8024   4.8061   1.7607 -0.2219753 2.519700 
1 1 1   10   15   22 o   6.0986   1.2872   55.277   17.509   42.791   28.696   62.681   22.099   5.3044   1.9936   6.8929   1.6289 -1.588444 2.574414 
1 1 1   10   15   23 o   5.5970   1.1629   33.438   14.848   68.905   24.878   13.812   18.506   7.3222   1.7268   3.8718   1.5581 3.450390 2.325859 
1 1 1   10   16    0 f   10.382   0.9262  109.095   17.806   92.400   22.054  140.361   30.181   9.2834   1.2519   11.481   1.3653 -0.000000 0.000000 
1 1 1   10   16    1 o   9.3284   0.8587   88.708   16.021   0.0000   0.0000   88.708   16.021  ?   ?    9.3284   0.8587      ?      ? 
1 1 1   10   16    2 o   14.664   0.4792  215.704   13.247  222.974   23.117  212.149   16.165   14.820   0.7799   14.509   0.5571 0.3106613 0.9584603 
1 1 1   10   16    3 o   10.453   0.6361  116.187   11.863  100.000   21.663  123.119   14.177   9.8622   1.0983   11.043   0.6419 -1.180758 1.272126 
1 1 1   10   16    4 o   12.256   0.4989  150.843   11.859  155.971   19.431  147.800   14.971   12.405   0.7832   12.106   0.6183 0.2988014 0.9978306 
1 1 1   10   16    5 o   12.844   0.5364  174.815   12.969  140.194   21.026  196.072   16.476   11.738   0.8956   13.950   0.5905 -2.211480 1.072804 
1 1 1   10   16    6 o   20.054   0.5101  409.428   19.575  399.029   32.618  415.282   24.472   19.817   0.8230   20.291   0.6030 -0.4738674 1.020255 
1 1 1   10   16    7 o   6.8423   0.5681   47.654   7.7277   48.712   10.447   46.375   11.484   6.9327   0.7535   6.7520   0.8504 0.1806755 1.136163 
1 1 1   10   16    8 f   12.061   0.4706  147.879   11.258  129.712   16.208  164.816   15.650   11.331   0.7152   12.790   0.6118 -1.458961 0.9411480 
1 1 1   10   16    9 o   6.1730   0.9928   44.919   10.743   30.218   22.290   49.367   12.261   5.3801   1.7799   6.9658   0.8801 -1.585734 1.985618 
1 1 1   10   16   10 o   8.6694   0.5848   81.312   9.5229   98.208   12.485   57.808   14.726   9.8482   0.6339   7.4907   0.9829 2.357569 1.169592 
1 1 1   10   16   11 o   5.9202   0.8171   36.934   9.4222   50.255   13.775   25.223   12.916   7.0041   0.9834   4.8363   1.3051 2.167789 1.634101 
1 1 1   10   16   12 o   4.9037   1.0345   16.198   9.5180   49.000   22.129   8.7520   10.543   6.5686   1.6783   3.2388   1.2101 3.329791 2.069071 
1 1 1   10   16   13 o   8.8495   0.5553   79.926   9.7588   90.937   13.820   68.976   13.782   9.4697   0.7297   8.2293   0.8374 1.240418 1.110699 
1 1 1   10   16   14 o   4.1504   1.0397   14.291   11.650   27.166   16.750   2.2236   16.215   4.9880   1.5317   3.3127   1.4063 1.675301 2.079402 
1 1 1   10   16   15 f   5.8510   1.1225   32.155   11.856   50.100   24.851   26.867   13.490   6.7087   1.8102   4.9933   1.3278 1.715416 2.244993 
1 1 1   10   16   16 o   5.4842   0.8944   31.552   10.383   51.096   15.402   15.272   14.058   6.9977   1.1005   3.9706   1.4101 3.027058 1.788747 
1 1 1   10   16   17 o   4.8699   1.1991   27.931   13.544   27.981   15.938   27.800   25.695   4.8468   1.4951   4.8929   1.8752 -0.4602098E-01 2.398293 
1 1 1   10   16   18 o   4.1223   1.0364   15.709   13.142   33.200   16.752 -12.2921   21.195   5.2177   1.5155   3.0269   1.4142 2.190823 2.072818 
1 1 1   10   16   19 o   4.2888   1.2813   14.002   17.374 -15.6503   42.251   20.036   19.060   4.2202   1.9797   4.3575   1.6273 -0.1372437 2.562665 
1 1 1   10   16   20 o   5.1761   1.1195   28.834   17.937   68.598   23.737 -24.1000   27.387   7.2564   1.6702   3.0957   1.4912 4.160723 2.239035 
1 1 1   10   16   21 o   4.4096   1.0840   23.541   12.259   33.318   17.314   13.712   17.359   5.0741   1.5571   3.7451   1.5084 1.329009 2.167909 
1 1 1   10   16   22 o   4.6999   1.0432   28.821   12.742   40.120   15.188   1.9610   23.417   5.8070   1.3356   3.5929   1.6030 2.214127 2.086480 
1 1 1   10   17    0 o   2.2233   0.9816   3.4792   8.6720   1.3000   14.768   4.6262   10.714   2.2675   1.4508   2.1791   1.3227 -0.000000 0.000000 
1 1 1   10   17    1 o   8.5786   0.5948   75.400   10.106   85.856   14.145   64.496   14.445   9.2026   0.7685   7.9547   0.9079 1.247902 1.189538 
1 1 1   10   17    2 o   13.480   1.0170  190.662   27.414  185.934   38.393  195.580   39.155   13.308   1.4425   13.653   1.4340 -0.3446550 2.033973 
1 1 1   10   17    3 o   15.413   0.5265  243.536   15.930  224.333   24.426  257.748   21.014   14.856   0.8221   15.970   0.6579 -1.114640 1.052945 
1 1 1   10   17    4 o   4.1122   0.9943   16.098   10.025   10.800   14.046   21.600   14.314   3.6840   1.3925   4.5405   1.4196 -0.8565426 1.988559 
1 1 1   10   17    5 o   22.977   0.4690  538.833   21.028  504.273   33.005  562.448   27.282   22.324   0.7392   23.631   0.5773 -1.306593 0.9379113 
1 1 1   10   17    6 o   9.1008   0.6161   85.932   10.747   91.779   13.681   76.513   17.366   9.5347   0.7174   8.6668   1.0018 0.8678656 1.232242 
1 1 1   10   17    7 o   14.299   0.5338  212.040   14.513  190.812   23.951  224.357   18.244   13.687   0.8750   14.911   0.6118 -1.224259 1.067641 
1 1 1   10   17    8 o   8.3612   0.6291   73.765   10.171   62.310   15.750   81.960   13.322   7.7552   1.0154   8.9672   0.7428 -1.211974 1.258113 
1 1 1   10   17    9 o   4.4277   0.8978   18.919   8.7608   9.8189   11.438   31.836   13.627   3.4202   1.2639   5.4352   1.2755 -2.015018 1.795630 
1 1 1   10   17   10 o   9.6075   0.5384   93.629   10.208   96.533   15.874   91.582   13.330   9.7207   0.8165   9.4943   0.7020 0.2263794 1.076796 
1 1 1   10   17   11 f   14.676   0.4690  219.066   13.603  208.588   20.601  227.167   18.114   14.349   0.7179   15.003   0.6037 -0.6538448 0.9379482 
1 1 1   10   17   12 o   9.8306   0.5555   97.601   10.810  105.866   16.761   91.714   14.146   10.173   0.8238   9.4881   0.7455 0.6850739 1.111003 
1 1 1   10   17   13 o   9.6910   0.6134   97.666   11.348   88.431   18.587  103.154   14.329   9.2887   1.0005   10.093   0.7098 -0.8046484 1.226750 
1 1 1   10   17   14 o   4.9552   1.0208   23.205   13.465   47.793   18.137  -6.9806   20.096   6.6240   1.4122   3.2864   1.4743 3.337608 2.041519 
1 1 1   10   17   15 o   5.5701   1.3392   27.982   19.022   54.700   29.292   8.5000   25.013   6.8735   2.0062   4.2666   1.7745 2.606935 2.678378 
1 1 1   10   17   16 o   4.2061   1.0117   17.142   12.237   34.444   16.241  -5.5827   18.613   5.3584   1.4708   3.0537   1.3895 2.304644 2.023338 
1 1 1   10   17   17 o   5.1213   1.1849   32.348   16.751  -0.4140   27.629   51.389   21.063   3.8078   1.7166   6.4349   1.6337 -2.627037 2.369781 
1 1 1   10   17   18 o   5.3135   1.1635   34.092   14.324   21.369   20.575   46.058   19.954   4.4666   1.6861   6.1604   1.6038 -1.693789 2.327048 
1 1 1   10   17   19 o   4.5311   1.3659   20.933   21.846   26.400   31.293   15.735   30.512   4.7325   1.9780   4.3297   1.8843 0.4028497 2.731811 
1 1 1   10   17   20 o   3.8233   1.2851  -4.6465   20.490  -4.1574   22.377  -7.1854   50.979   3.2865   1.5060   4.3601   2.0828 -1.073630 2.570250 
1 1 1   10   17   21 o   3.4975   1.0141   3.3184   13.712   22.297   17.019 -31.7931   23.149   4.3167   1.5496   2.6783   1.3086 1.638399 2.028195 
1 1 1   10   18    0 o   3.6284   1.2188   16.911   11.205   6.2000   14.777   31.399   17.186   2.5454   1.5489   4.7115   1.8822 -0.000000 0.000000 
1 1 1   10   18    1 f   23.621   0.6021  568.634   28.172  539.000   42.212  592.434   37.830   23.038   0.9161   24.203   0.7815 -1.165482 1.204179 
1 1 1   10   18    2 o   10.399   0.6910   99.245   10.361  126.580   27.869   94.861   11.161   11.087   1.2568   9.7096   0.5747 1.377921 1.381958 
1 1 1   10   18    3 o   14.356   0.5080  211.566   14.062  195.042   22.666  221.906   17.929   13.871   0.8170   14.841   0.6040 -0.9700089 1.016067 
1 1 1   10   18    4 f   14.034   0.4893  199.688   13.719  188.454   19.280  211.209   19.526   13.630   0.7073   14.438   0.6762 -0.8082628 0.9785193 
1 1 1   10   18    5 o   3.6629   1.5118   6.6000   17.957   0.0000   0.0000   6.6000   17.957  ?   ?    3.6629   1.5118      ?      ? 
1 1 1   10   18    6 o   17.331   0.5191  303.241   17.640  311.202   27.986  297.993   22.721   17.496   0.7998   17.165   0.6618 0.3310814 1.038109 
1 1 1   10   18    7 o   13.854   0.5007  192.510   13.525  202.063   21.925  186.641   17.185   14.112   0.7768   13.596   0.6320 0.5158529 1.001448 
1 1 1   10   18    8 o   12.898   0.4630  168.861   11.928  162.031   17.041  175.423   16.702   12.637   0.6743   13.160   0.6346 -0.5227041 0.9259244 
1 1 1   10   18    9 o   10.031   0.5892  100.483   11.171   96.208   13.594  109.374   19.605   9.7396   0.6979   10.323   0.9495 -0.5836945 1.178393 
1 1 1   10   18   10 f   16.294   0.4343  264.785   14.029  293.419   21.656  244.079   18.416   17.038   0.6355   15.551   0.5921 1.487473 0.8686255 
1 1 1   10   18   11 o   4.8662   0.8060   26.309   8.1877   14.382   12.115   36.337   11.108   3.8012   1.3121   5.9312   0.9364 -2.129970 1.611972 
1 1 1   10   18   12 o   8.0821   0.7895   66.536   12.422   65.446   15.798   68.300   20.105   8.0165   0.9854   8.1477   1.2338 -0.1312246 1.578983 
1 1 1   10   18   13 o   3.1142   0.9183   3.4353   9.4961   3.2569   13.830   3.5944   13.062   3.1400   1.3139   3.0883   1.2832 0.5170822E-01 1.836572 
1 1 1   10   18   14 o   4.6952   1.0697   22.652   11.405   18.893   15.232   27.447   17.205   4.3382   1.4719   5.0522   1.5526 -0.7139587 2.139363 
1 1 1   10   18   15 o   4.8108   1.0995   27.513   12.197   22.691   17.454   32.116   17.053   4.4593   1.5726   5.1623   1.5371 -0.7029886 2.199041 
1 1 1   10   18   16 o   5.2327   1.4306   27.389   15.165   23.942   16.086   54.924   45.466   4.4905   1.5126   5.9749   2.4288 -1.484333 2.861284 
1 1 1   10   18   17 o   5.9944   1.1147   40.557   13.573   60.325   22.004   28.418   17.244   7.0887   1.5911   4.9001   1.5615 2.188635 2.229311 
1 1 1   10   18   18 o   6.0763   1.1727   45.196   14.244   60.747   23.942   36.677   17.721   6.7748   1.7534   5.3778   1.5578 1.397004 2.345467 
1 1 1   10   18   19 o   4.6055   1.2562   26.188   16.402   23.964   23.200   28.411   23.193   4.4873   1.7645   4.7236   1.7885 -0.2362571 2.512361 
1 1 1   10   18   20 o   5.2593   1.4570   37.037   22.339   22.469   28.991   58.330   35.049   4.5024   1.8942   6.0162   2.2143 -1.513774 2.913939 
1 1 1   10   19    0 o   10.411   0.9219  110.963   17.761   99.300   21.984  132.880   30.137   9.6787   1.1830   11.144   1.4143 -0.000000 0.000000 
1 1 1   10   19    1 o   23.207   0.8976  535.674   30.132  525.068   32.682  595.795   77.809   22.772   0.7176   23.642   1.6456 -0.8698082 1.795225 
1 1 1   10   19    2 o   8.4763   0.5847   68.828   8.9786   83.040   17.403   63.672   10.481   9.0139   0.9653   7.9387   0.6601 1.075155 1.169469 
1 1 1   10   19    3 o   25.767   0.4837  664.900   23.645  691.766   40.800  651.315   29.014   26.112   0.7813   25.422   0.5706 0.6896439 0.9674655 
1 1 1   10   19    4 o   28.676   0.5438  847.732   29.112  798.200   50.494  872.394   35.630   27.956   0.9031   29.396   0.6060 -1.439554 1.087595 
1 1 1   10   19    5 o   14.025   0.5772  200.974   16.173  192.225   22.988  209.548   22.758   13.715   0.8381   14.335   0.7938 -0.6204796 1.154317 
1 1 1   10   19    6 o   8.6796   1.1838   79.000   20.549   0.0000   0.0000   79.000   20.549  ?   ?    8.6796   1.1838      ?      ? 
1 1 1   10   19    7 f   12.427   0.4807  154.798   11.861  145.301   15.684  167.487   18.130   11.991   0.6540   12.863   0.7047 -0.8721590 0.9614071 
1 1 1   10   19    8 o   15.108   0.4276  230.927   12.894  214.810   18.256  246.969   18.214   14.576   0.6262   15.640   0.5823 -1.064655 0.8551056 
1 1 1   10   19    9 o   10.898   0.9487  150.051   14.895   91.700   30.668  168.066   17.040   8.9392   1.7780   12.857   0.6627 -3.917790 1.897447 
1 1 1   10   19   10 o   10.939   0.8006  133.666   15.888  161.344   20.228   89.100   25.668   12.619   0.8015   9.2585   1.3862 3.360705 1.601209 
1 1 1   10   19   11 f   5.4735   1.0081   38.988   11.458   1.5749   26.950   47.243   12.660   4.1492   1.7882   6.7978   0.9312 -2.648540 2.016138 
1 1 1   10   19   12 f   8.8402   0.7253   81.245   12.605   79.672   16.333   83.562   19.823   8.7677   0.9314   8.9128   1.1120 -0.1451292 1.450590 
1 1 1   10   19   13 f   6.2805   0.9542   42.635   12.044   26.215   16.497   61.379   17.626   4.9015   1.5226   7.6595   1.1506 -2.757989 1.908432 
1 1 1   10   19   14 o   3.8752   1.1121   10.451   13.933  -5.7904   24.436   18.275   16.961   3.5383   1.6030   4.2121   1.5419 -0.6738164 2.224137 
1 1 1   10   19   15 o   5.2071   1.2133   31.198   13.446   24.185   15.764   49.929   25.761   4.4517   1.4974   5.9625   1.9094 -1.510820 2.426569 
1 1 1   10   19   16 o   5.6238   1.1784   39.267   15.219   22.148   23.032   52.535   20.277   4.6015   1.7725   6.6461   1.5534 -2.044673 2.356818 
1 1 1   10   19   17 o   3.5652   1.6287  -1.8729   25.896   0.0000   0.0000  -1.8729   25.896  ?   ?    3.5652   1.6287      ?      ? 
1 1 1   10   19   18 o   4.4101   1.1531   20.190   16.973 -25.1972   30.238   41.068   20.509   3.2531   1.5670   5.5671   1.6921 -2.314016 2.306215 
1 1 1   10   19   19 o   5.0429   2.0645   35.527   33.147   0.0000   0.0000   35.527   33.147  ?   ?    5.0429   2.0645      ?      ? 
1 1 1   10   20    0 o   11.890   1.0260  146.800   23.979  146.800   23.979   0.0000   0.0000   11.890   1.0260   11.890   1.0260 -0.000000 0.000000 
1 1 1   10   20    1 f   27.273   0.5668  758.721   30.918  760.172   43.569  757.250   43.882   27.302   0.7979   27.245   0.8053 0.5748558E-01 1.133673 
1 1 1   10   20    2 f   24.598   0.9016  616.457   22.833  652.195   85.188  613.691   23.700   24.505   1.7382   24.692   0.4799 -0.1869411 1.803221 
1 1 1   10   20    3 o   14.648   0.4325  217.255   12.174  213.954   20.160  219.149   15.272   14.541   0.6932   14.755   0.5175 -0.2138433 0.8650891 
1 1 1   10   20    4 o   26.129   1.0209  708.320   39.686  704.409   43.508  727.690   96.834   26.329   0.8262   25.929   1.8673 0.4000168 2.041893 
1 1 1   10   20    5 o   13.754   0.5603  195.933   15.068  173.551   23.066  212.594   19.901   13.026   0.8853   14.482   0.6871 -1.455245 1.120685 
1 1 1   10   20    6 o   5.9187   0.8472   37.279   9.8519   45.456   14.463   30.199   13.457   6.5985   1.0959   5.2388   1.2923 1.359625 1.694469 
1 1 1   10   20    7 o   4.8250   0.9870   25.606   10.346   18.065   15.272   32.003   14.066   4.2477   1.4727   5.4023   1.3144 -1.154672 1.973947 
1 1 1   10   20    8 o   24.247   0.4135  591.747   20.033  557.290   28.111  627.306   28.557   23.527   0.5974   24.968   0.5719 -1.441296 0.8270273 
1 1 1   10   20    9 o   12.416   0.5301  156.413   13.158  154.961   18.826  157.799   18.399   12.357   0.7618   12.475   0.7374 -0.1183748 1.060217 
1 1 1   10   20   10 o   7.8732   0.6571   64.290   10.282   63.872   13.776   64.816   15.448   7.8603   0.8763   7.8861   0.9794 -0.2580452E-01 1.314220 
1 1 1   10   20   11 o   6.1322   0.9642   40.375   10.897   39.726   13.175   41.781   19.391   6.1145   1.1186   6.1500   1.5708 -0.3542233E-01 1.928401 
1 1 1   10   20   12 o   9.2944   0.6444   90.597   11.901  102.638   18.116   81.456   15.784   9.8245   0.9220   8.7643   0.9005 1.060229 1.288769 
1 1 1   10   20   13 f   5.5379   1.2469   39.343   16.532   49.047   20.461   21.100   28.055   6.3782   1.6052   4.6977   1.9085 1.680436 2.493860 
1 1 1   10   20   14 o   4.9471   1.2394   32.669   15.174   31.700   24.954   33.238   19.114   4.8657   1.8520   5.0285   1.6475 -0.1627803 2.478772 
1 1 1   10   20   15 f   6.9547   1.1467   56.313   15.215   49.680   19.025   68.083   25.343   6.4796   1.4980   7.4297   1.7367 -0.9501843 2.293496 
1 1 1   10   20   16 o   5.1854   1.4383   38.709   21.661   36.900   34.515   39.885   27.822   5.1010   2.0996   5.2698   1.9664 -0.1687856 2.876685 
1 1 1   10   20   17 o   5.2342   1.3334   37.603   17.511   34.111   22.398   43.094   28.085   5.0294   1.7806   5.4390   1.9851 -0.4096594 2.666706 
1 1 1   10   20   18 f   4.5819   1.2319   26.009   15.602   22.772   21.422   29.666   22.768   4.3843   1.7036   4.7795   1.7798 -0.3952112 2.463732 
1 1 1   10   21    0 f   10.243   1.1013  110.800   21.903  110.800   21.903   0.0000   0.0000   10.243   1.1013   10.243   1.1013 -0.000000 0.000000 
1 1 1   10   21    1 o   7.5647   1.0133   64.611   14.719   86.500   20.605   41.800   21.035   9.0826   1.1343   6.0468   1.6794 3.035782 2.026596 
1 1 1   10   21    2 o   12.319   0.7073  141.322   12.452  181.603   33.780  134.988   13.396   13.090   1.2903   11.549   0.5800 1.541172 1.414657 
1 1 1   10   21    3 o   9.6877   0.7113   97.273   13.168   95.100   21.982   98.490   16.445   9.5576   1.1500   9.8178   0.8375 -0.2602501 1.422626 
1 1 1   10   21    4 o   20.503   0.4689  425.687   18.887  418.051   29.481  431.002   24.597   20.327   0.7252   20.679   0.5947 -0.3518219 0.9378530 
1 1 1   10   21    5 f   6.1795   1.0277   45.492   11.101   28.052   24.193   50.142   12.494   5.3303   1.8533   7.0287   0.8887 -1.698452 2.055365 
1 1 1   10   21    6 f   28.087   0.5501  809.065   28.621  775.000   50.619  825.074   34.701   27.571   0.9180   28.603   0.6066 -1.031267 1.100289 
1 1 1   10   21    7 o   18.321   0.4791  343.269   17.345  327.299   26.300  355.561   23.074   17.916   0.7340   18.727   0.6161 -0.8110065 0.9582645 
1 1 1   10   21    8 o   18.770   0.4431  357.909   16.622  355.024   23.882  360.620   23.150   18.691   0.6389   18.849   0.6141 -0.1582127 0.8861752 
1 1 1   10   21    9 o   10.946   0.6782  126.788   14.032  109.266   23.085  137.055   17.671   10.277   1.1232   11.615   0.7607 -1.338436 1.356494 
1 1 1   10   21   10 o   9.0216   0.9119   95.297   14.164  101.242   17.039   82.000   25.482   9.7989   0.8694   8.2443   1.6032 1.554589 1.823740 
1 1 1   10   21   11 o   4.4899   1.2186   15.348   12.391   34.100   29.262   11.251   13.677   5.4025   2.0165   3.5773   1.3688 1.825220 2.437245 
1 1 1   10   21   12 o   4.7376   1.2458   24.405   18.702  -8.4000   28.537   49.100   24.759   3.5349   1.6480   5.9403   1.8686 -2.405399 2.491511 
1 1 1   10   21   13 o   4.7854   1.0316   25.901   11.009   17.954   14.799   35.749   16.474   4.0790   1.4470   5.4918   1.4706 -1.412744 2.063105 
1 1 1   10   21   14 o   8.6638   0.8328   84.412   14.088   75.035   21.464   91.510   18.674   8.1252   1.3208   9.2025   1.0146 -1.077294 1.665544 
1 1 1   10   21   15 o   6.9249   1.1542   64.483   16.429   78.743   21.365   43.849   25.699   8.2567   1.2938   5.5930   1.9118 2.663722 2.308404 
1 1 1   10   21   16 f   8.2235   0.8914   80.835   13.734   69.762   21.278   88.743   17.981   7.4843   1.4739   8.9627   1.0031 -1.478383 1.782899 
1 1 1   10   21   17 o   5.1948   1.5293   25.292   22.412   72.247   47.534   11.871   25.413   6.3534   2.5169   4.0361   1.7380 2.317314 3.058686 
1 1 1   10   22    0 o   8.8812   1.3456   86.000   22.277   86.000   22.277   0.0000   0.0000   8.8812   1.3456   8.8812   1.3456 -0.000000 0.000000 
1 1 1   10   22    1 o   7.3021   0.9773   54.918   14.273   54.918   14.273   0.0000   0.0000   7.3021   0.9773  ?   ?       ?      ? 
1 1 1   10   22    2 o   18.277   0.7713  316.920   17.577  390.372   55.256  308.651   18.540   19.071   1.4487   17.483   0.5302 1.588232 1.542682 
1 1 1   10   22    3 o   16.906   0.4751  286.384   14.767  303.183   27.130  279.311   17.603   17.194   0.7889   16.617   0.5297 0.5768795 0.9502221 
1 1 1   10   22    4 o   14.484   0.6289  210.363   17.219  237.535   30.406  197.535   20.892   15.083   1.0080   13.885   0.7523 1.197703 1.257785 
1 1 1   10   22    5 o   14.529   0.4885  213.892   14.158  221.015   20.920  207.873   19.231   14.746   0.7094   14.312   0.6718 0.4331732 0.9770003 
1 1 1   10   22    6 o   5.5833   1.1408   35.110   13.167   38.461   15.867   27.700   23.594   5.9451   1.3635   5.2215   1.8294 0.7236586 2.281616 
1 1 1   10   22    7 o   14.417   0.5229  214.089   15.054  204.193   21.506  223.597   21.079   14.077   0.7639   14.758   0.7142 -0.6811781 1.045729 
1 1 1   10   22    8 o   13.262   0.5813  187.918   14.847  164.763   23.497  203.305   19.155   12.478   0.9416   14.046   0.6819 -1.567780 1.162530 
1 1 1   10   22    9 f   13.938   0.5080  200.686   14.102  196.256   20.754  204.485   19.220   13.773   0.7534   14.102   0.6815 -0.3286839 1.015907 
1 1 1   10   22   10 o   9.6342   0.8375  106.179   14.833  100.532   26.044  108.891   18.046   9.2039   1.4149   10.065   0.8965 -0.8607092 1.674970 
1 1 1   10   22   11 f   3.9126   1.1224   12.433   13.549   16.322   20.949   9.6352   17.765   4.1642   1.6641   3.6611   1.5066 0.5031722 2.244749 
1 1 1   10   22   12 o   3.9107   1.2302  -1.4300   17.873   18.500   32.332 -10.2000   21.448   4.6855   1.9873   3.1360   1.4505 1.549530 2.460339 
1 1 1   10   22   13 o   5.2980   1.2046   32.359   15.232   61.800   24.994   14.965   19.211   6.7019   1.8184   3.8941   1.5803 2.807768 2.409139 
1 1 1   10   22   14 f   5.2256   1.3341   34.373   15.640   43.800   35.035   32.026   17.479   5.4351   2.1584   5.0162   1.5688 0.4188910 2.668259 
1 1 1   10   22   15 o   5.7416   1.2033   44.951   14.810   49.897   21.708   40.644   20.257   6.0287   1.7174   5.4544   1.6861 0.5743051 2.406684 
1 1 1   10   22   16 f   6.3661   1.1646   50.956   15.819   30.312   21.507   75.291   23.350   4.8946   1.7435   7.8376   1.5445 -2.943012 2.329280 
1 1 1   10   23    0 o   16.500   0.9805  280.600   32.097  280.600   32.097   0.0000   0.0000   16.500   0.9805   16.500   0.9805 -0.000000 0.000000 
1 1 1   10   23    1 o   23.016   0.6168  547.902   28.386  554.000   40.654  542.100   39.652   23.135   0.8786   22.897   0.8659 0.2386780 1.233593 
1 1 1   10   23    2 o   11.906   0.5327  149.559   11.683  136.648   20.541  155.733   14.204   11.443   0.8975   12.369   0.5742 -0.9266338 1.065471 
1 1 1   10   23    3 o   14.854   0.5284  227.393   15.394  238.680   24.501  220.030   19.788   15.106   0.8110   14.601   0.6776 0.5050659 1.056808 
1 1 1   10   23    4 o   4.8369   0.8580   26.740   8.3844   21.195   11.763   32.468   11.954   4.3037   1.2756   5.3701   1.1478 -1.066387 1.715965 
1 1 1   10   23    5 o   4.9360   1.1919   26.151   13.333   34.943   23.882   22.170   16.071   5.4041   1.8430   4.4679   1.5119 0.9361997 2.383749 
1 1 1   10   23    6 o   6.9293   0.8114   51.464   10.806   39.709   14.306   67.079   16.489   5.9315   1.2456   7.9270   1.0401 -1.995435 1.622729 
1 1 1   10   23    7 f   8.8223   0.8541   91.229   12.682   79.300   23.631   96.056   15.031   8.0889   1.5164   9.5557   0.7865 -1.466883 1.708235 
1 1 1   10   23    8 o   5.2470   1.1309   34.990   13.786   51.436   20.055   20.258   18.982   6.3145   1.5892   4.1795   1.6093 2.134968 2.261757 
1 1 1   10   23    9 o   5.6662   1.2897   33.800   14.906   58.400   29.990   25.729   17.177   6.6275   2.0520   4.7048   1.5628 1.922746 2.579346 
1 1 1   10   23   10 o   7.2660   0.8218   57.412   11.501   45.543   15.295   72.855   17.447   6.3208   1.2542   8.2112   1.0624 -1.890341 1.643662 
1 1 1   10   23   11 o   5.5017   1.1242   44.001   13.876   51.185   15.802   19.800   29.004   6.6054   1.2417   4.3980   1.8743 2.207422 2.248309 
1 1 1   10   23   12 o   8.8400   0.7609   87.066   13.282   92.957   17.921   79.887   19.783   9.2548   0.9682   8.4252   1.1740 0.8295870 1.521785 
1 1 1   10   23   13 o   6.4565   0.9579   50.944   11.967   49.354   17.241   52.422   16.624   6.3146   1.4017   6.5984   1.3059 -0.2838111 1.915810 
1 1 1   10   23   14 o   5.1518   1.1954   34.201   14.669   23.996   20.463   44.991   21.040   4.4625   1.6822   5.8411   1.6990 -1.378682 2.390878 
1 1 1   10   24    0 f   2.1158   1.4116  -2.8000   16.288  -2.8000   16.288   0.0000   0.0000   2.1158   1.4116   2.1158   1.4116 -0.000000 0.000000 
1 1 1   10   24    1 o   7.0434   0.8590   56.751   11.691   64.370   16.299   48.676   16.778   7.6678   1.0628   6.4191   1.3497 1.248695 1.717934 
1 1 1   10   24    2 o   7.3010   0.8416   60.692   11.856   59.420   18.001   61.667   15.756   7.1107   1.3142   7.4914   1.0516 -0.3807178 1.683144 
1 1 1   10   24    3 o   6.5828   1.0846   53.404   11.318   55.613   27.696   52.961   12.400   6.1530   1.9808   7.0125   0.8841 -0.8595495 2.169196 
1 1 1   10   24    4 o   12.673   0.6315  176.171   14.067  166.200   26.694  180.005   16.552   12.185   1.0954   13.160   0.6289 -0.9750929 1.263037 
1 1 1   10   24    5 o   11.137   0.7671  134.770   16.700  132.101   21.427  138.900   26.653   11.095   0.9656   11.179   1.1921 -0.8390903E-01 1.534153 
1 1 1   10   24    6 o   14.294   0.9315  230.557   18.897  219.104   46.953  232.771   20.642   13.556   1.7318   15.031   0.6866 -1.474967 1.862929 
1 1 1   10   24    7 o   5.4431   1.2438   32.061   13.173   47.738   29.286   28.084   14.749   5.9965   2.0409   4.8897   1.4225 1.106824 2.487699 
1 1 1   10   24    8 o   4.6065   1.3482   22.752   19.388   22.400   23.389   23.525   34.663   4.4620   1.7662   4.7510   2.0375 -0.2889705 2.696413 
1 1 1   10   24    9 o   5.0820   1.2853   36.464   18.090   46.526   21.530   12.304   33.363   5.8886   1.7203   4.2754   1.9100 1.613214 2.570541 
1 1 1   10   24   10 o   5.0344   1.6102   32.454   18.324   32.454   18.324   0.0000   0.0000   5.0344   1.6102  ?   ?       ?      ? 
1 1 1   10   24   11 o   3.7936   1.1313   7.1989   14.429   28.300   24.472  -4.0454   17.864   4.6341   1.8153   2.9530   1.3505 1.681120 2.262501 
1 1 1   10   24   12 o   4.5613   1.7080   26.016   21.024   26.016   21.024   0.0000   0.0000   4.5613   1.7080  ?   ?       ?      ? 
1 1 1   10   24   13 o   5.8476   1.2363   49.080   15.523   25.690   36.968   54.087   17.104   4.8899   2.1008   6.8053   1.3042 -1.915414 2.472652 
1 1 1   10   25    0 f   5.0435   2.0399   38.900   20.115   38.900   20.115   0.0000   0.0000   5.0435   2.0399   5.0435   2.0399 -0.000000 0.000000 
1 1 1   10   25    1 o   9.2762   1.1601   94.224   21.523   94.224   21.523   0.0000   0.0000   9.2762   1.1601  ?   ?       ?      ? 
1 1 1   10   25    2 o   8.2163   1.0369   66.534   12.716  101.186   32.044   60.057   13.854   8.9126   1.8579   7.5199   0.9211 1.392643 2.073707 
1 1 1   10   25    3 o   12.422   0.8935  168.576   14.368  179.437   40.720  167.032   15.355   12.103   1.6822   12.741   0.6026 -0.6385002 1.786906 
1 1 1   10   25    4 o   5.9460   1.4011   50.723   19.558   48.132   29.730   52.700   25.968   5.7499   2.0498   6.1421   1.9107 -0.3921776 2.802187 
1 1 1   10   25    5 o   10.966   0.6913  131.069   15.130  141.796   22.200  121.763   20.676   11.386   0.9749   10.546   0.9803 0.8399000 1.382516 
1 1 1   10   25    6 o   11.516   0.6293  144.035   14.245  130.345   21.488  154.769   19.028   10.935   0.9825   12.097   0.7865 -1.161389 1.258530 
1 1 1   10   25    7 f   12.115   0.7093  159.890   17.155  153.131   23.427  167.705   25.191   11.855   0.9881   12.375   1.0178 -0.5202007 1.418547 
1 1 1   10   25    8 o   7.5651   1.1174   93.904   13.860   39.667   33.887  104.801   15.189   5.1824   2.1003   9.9478   0.7634 -4.765452 2.234782 
1 1 1   10   25    9 o   4.6679   1.5771   28.417   17.488   0.0000   0.0000   28.417   17.488  ?   ?    4.6679   1.5771      ?      ? 
1 1 1   10   25   10 o   5.6865   1.0126   38.195   11.498   51.159   18.072   29.377   14.904   6.4833   1.4319   4.8897   1.4321 1.593668 2.025193 
1 1 1   10   25   11 f   4.7340   1.2603   26.571   15.981   22.362   20.637   32.876   25.259   4.4186   1.6836   5.0494   1.8757 -0.6307850 2.520518 
1 1 1   10   26    1 f   13.378   0.6432  192.642   17.174  197.128   25.214  188.759   23.456   13.497   0.9341   13.259   0.8845 0.2375154 1.286415 
1 1 1   10   26    2 o   3.9402   1.5690   16.000   18.562   0.0000   0.0000   16.000   18.562  ?   ?    3.9402   1.5690      ?      ? 
1 1 1   10   26    3 o   14.073   0.8852  226.202   16.686  228.455   44.501  225.834   18.000   13.388   1.6619   14.757   0.6099 -1.369381 1.770308 
1 1 1   10   26    4 o   11.932   0.5942  153.637   13.574  149.564   22.447  155.985   17.043   11.682   0.9608   12.183   0.6995 -0.5015030 1.188393 
1 1 1   10   26    5 f   14.419   0.4730  219.284   13.546  201.100   19.740  235.468   18.623   13.803   0.7151   15.035   0.6193 -1.232141 0.9460033 
1 1 1   10   26    6 o   9.5488   0.7050   98.291   13.236  126.980   20.273   76.976   17.475   10.786   0.9398   8.3112   1.0513 2.475260 1.410085 
1 1 1   10   26    7 o   14.476   0.6563  225.787   17.816  225.800   30.913  225.780   21.801   14.288   1.0818   14.663   0.7434 -0.3751307 1.312580 
1 1 1   10   26    8 o   6.1584   1.1154   49.311   14.968   69.265   20.475   26.408   21.936   7.6490   1.3896   4.6678   1.7452 2.981221 2.230858 
1 1 1   10   27    0 o   20.798   0.9576  434.616   33.483  402.900   37.872  548.155   71.656   19.604   0.9714   21.991   1.6506 -0.000000 0.000000 
1 1 1   10   27    1 o   12.990   0.8227  168.639   19.538  142.005   22.754  243.400   38.122   11.432   0.9952   14.548   1.3102 -3.115732 1.645339 
1 1 1   10   27    2 o   17.935   0.6601  346.771   23.591  318.300   33.624  374.372   33.106   17.143   0.9807   18.727   0.8839 -1.583969 1.320234 
1 1 1   10   27    3 o   6.5809   1.9838   60.633   28.273   60.633   28.273   0.0000   0.0000   6.5809   1.9838  ?   ?       ?      ? 
1 1 1   10   27    4 o   6.1734   1.0942   48.083   13.600   40.300   20.361   54.352   18.273   5.5951   1.6827   6.7517   1.3992 -1.156586 2.188462 
1 1 1   11    0    1 o   16.922   1.0458  303.238   31.798  320.700   38.873  267.925   55.279   17.793   1.1021   16.050   1.7778 -0.000000 0.000000 
1 1 1   11    0    2 o   64.838   2.3897  4252.69  308.933  4252.69  308.933   0.0000   0.0000   64.838   2.3897   64.838   2.3897 -0.000000 0.000000 
1 1 1   11    0    3 o   3.6220   1.0382   19.029   7.8139   13.300   12.871   22.373   9.8333   3.0290   1.5964   4.2150   1.3277 -0.000000 0.000000 
1 1 1   11    0    4 o   41.958   1.1813  1777.96   98.769  1770.23  139.567  1785.71  139.795   41.865   1.6729   42.050   1.6682 -0.000000 0.000000 
1 1 1   11    0    5 o   6.7729   0.8571   50.095   10.093   50.400   16.496   49.913   12.761   6.6933   1.3983   6.8525   0.9915 -0.000000 0.000000 
1 1 1   11    0    6 o   11.094   0.6827  125.428   14.503  122.702   18.479  129.800   23.406   10.965   0.8546   11.223   1.0648 -0.000000 0.000000 
1 1 1   11    0    7 o   18.363   0.6438  340.977   23.483  362.262   33.413  320.203   33.010   18.938   0.8866   17.787   0.9338 -0.000000 0.000000 
1 1 1   11    0    8 o   9.8379   0.6092   99.177   11.767   94.620   16.337  104.089   16.962   9.5964   0.8675   10.079   0.8556 -0.000000 0.000000 
1 1 1   11    0    9 o   23.060   0.7916  539.354   35.742  538.619   46.630  540.400   55.652   23.071   1.0151   23.050   1.2149 -0.000000 0.000000 
1 1 1   11    0   10 o   3.0736   1.0679   14.016   8.3278   18.256   11.033   8.4017   12.696   3.5608   1.5200   2.5864   1.5004 -0.000000 0.000000 
1 1 1   11    0   11 o   6.7738   0.8523   50.808   10.292   57.439   14.465   44.011   14.646   7.3362   1.0478   6.2113   1.3445 -0.000000 0.000000 
1 1 1   11    0   12 o   3.9546   1.1969   24.087   11.619   7.3822   19.843   32.802   14.334   2.8691   1.7688   5.0401   1.6129 -0.000000 0.000000 
1 1 1   11    0   13 o   2.4991   1.0206   5.8932   9.3039   14.153   12.250  -5.3649   14.302   3.0602   1.5719   1.9380   1.3021 -0.000000 0.000000 
1 1 1   11    0   14 o   1.6170   1.1149  -8.8696   12.014   0.0000   0.0000  -8.8696   12.014   1.6170   1.1149   1.6170   1.1149 -0.000000 0.000000 
1 1 1   11    0   15 o   2.3749   1.5928  -6.8901   21.218   0.0000   0.0000  -6.8901   21.218   2.3749   1.5928   2.3749   1.5928 -0.000000 0.000000 
1 1 1   11    0   16 o   3.4744   1.3969   13.662   15.623   3.5000   20.639   27.300   23.909   2.7408   1.7382   4.2079   2.1872 -0.000000 0.000000 
1 1 1   11    0   17 o   3.2144   1.3692   11.164   14.690   10.153   17.373   13.700   27.517   2.9131   1.7250   3.5157   2.1268 -0.000000 0.000000 
1 1 1   11    0   18 o   5.1573   1.0527   35.646   15.616 -16.9000   24.474   71.733   20.282   2.2908   1.5825   8.0238   1.3885 -0.000000 0.000000 
1 1 1   11    0   19 o   3.3870   1.3777   11.100   16.634  -6.5000   23.740   28.075   23.315   2.5424   1.6987   4.2315   2.1696 -0.000000 0.000000 
1 1 1   11    0   20 o   3.4674   1.3956   16.606   15.237   12.598   21.683   20.515   21.415   3.2309   1.9207   3.7040   2.0253 -0.000000 0.000000 
1 1 1   11    0   22 o   6.8065   1.7252   42.953   27.537  -0.8000   32.973  143.806   50.061   3.1350   2.0641   10.478   2.7650 -0.000000 0.000000 
1 1 1   11    0   23 o   3.0931   1.9498   9.8111   25.538   9.8111   25.538   0.0000   0.0000   3.0931   1.9498   3.0931   1.9498 -0.000000 0.000000 
1 1 1   11    0   24 o   2.8891   1.3327   5.8099   18.724   8.3219   24.450   2.2479   29.115   2.9064   1.8624   2.8718   1.9068 -0.000000 0.000000 
1 1 1   11    0   25 o   3.4598   1.6173   7.2008   29.521  -5.9058   44.149   17.800   39.702   3.2321   2.2044   3.6875   2.3670 -0.000000 0.000000 
1 1 1   11    0   26 o   3.2945   1.5500   7.1454   24.556   17.225   46.350   3.2122   28.953   3.6991   2.4393   2.8900   1.9130 -0.000000 0.000000 
1 1 1   11    0   27 o   7.9292   2.2490  101.123   30.149   92.100   33.301  142.132   70.995   8.0972   2.3677   7.7612   3.8245 -0.000000 0.000000 
1 1 1   11    1    0 o   48.876   3.4650  2459.76  334.794   0.0000   0.0000  2459.76  334.794   48.876   3.4650   48.876   3.4650 -0.000000 0.000000 
1 1 1   11    1    1 f   44.633   1.3827  1973.68  119.329  1871.07  148.969  2157.40  199.340   43.092   1.7285   46.175   2.1585 -3.082428 2.765316 
1 1 1   11    1    2 o   26.225   0.7674  692.238   40.053  717.288   54.627  663.114   58.902   26.744   1.0213   25.705   1.1457 1.039152 1.534817 
1 1 1   11    1    3 o   36.762   0.8416  1357.58   61.394  1359.20   81.886  1355.50   92.778   36.797   1.1127   36.727   1.2631 0.7031250E-01 1.683292 
1 1 1   11    1    4 o   17.186   0.4555  295.850   15.656  296.579   22.033  295.106   22.251   17.208   0.6402   17.165   0.6482 0.4314041E-01 0.9110291 
1 1 1   11    1    5 o   27.097   0.5846  736.675   31.682  733.417   44.685  739.969   44.926   27.037   0.8264   27.157   0.8271 -0.1204166 1.169196 
1 1 1   11    1    6 o   25.731   0.5147  664.676   26.488  669.597   37.383  659.715   37.537   25.827   0.7237   25.635   0.7322 0.1924286 1.029471 
1 1 1   11    1    7 f   15.489   0.4286  240.813   13.271  232.851   18.836  248.661   18.700   15.234   0.6182   15.745   0.5938 -0.5107279 0.8572392 
1 1 1   11    1    8 o   8.9383   0.4602   80.547   8.1546   77.256   12.231   83.181   10.941   8.7708   0.6973   9.1059   0.6008 -0.3351059 0.9203815 
1 1 1   11    1    9 o   6.1683   0.5293   38.562   6.4234   30.206   8.9681   47.365   9.2046   5.4734   0.8192   6.8633   0.6706 -1.389858 1.058686 
1 1 1   11    1   10 o   14.208   0.4429  202.962   12.513  205.140   18.777  201.221   16.784   14.272   0.6578   14.145   0.5933 0.1276836 0.8858428 
1 1 1   11    1   11 o   5.8624   0.7406   36.447   8.3001   41.704   11.144   29.897   12.439   6.4192   0.8680   5.3056   1.2003 1.113617 1.481279 
1 1 1   11    1   12 f   7.5488   0.5499   55.996   8.0744   78.370   12.599   40.403   10.518   8.7962   0.7162   6.3014   0.8346 2.494740 1.099759 
1 1 1   11    1   13 o   5.3860   0.6869   30.582   7.1493   24.874   10.247   35.995   9.9798   4.8249   1.0878   5.9470   0.8391 -1.122065 1.373836 
1 1 1   11    1   14 o   4.9944   0.9194   25.537   9.1129   33.523   14.873   20.737   11.531   5.5721   1.3490   4.4167   1.2494 1.155457 1.838707 
1 1 1   11    1   15 o   2.5458   0.7783  -4.0584   7.5288   5.4783   11.634 -10.9305   9.8756   3.0986   1.2394   1.9929   0.9417 1.105650 1.556627 
1 1 1   11    1   16 o   4.3366   0.7628   19.105   8.0103   1.1932   11.762   34.601   10.940   2.8465   1.2025   5.8267   0.9387 -2.980196 1.525506 
1 1 1   11    1   17 o   5.0076   1.3484   26.997   13.806   0.0000   0.0000   26.997   13.806  ?   ?    5.0076   1.3484      ?      ? 
1 1 1   11    1   18 o   3.2299   0.9284   4.6997   9.3169   9.6731   14.623   1.3010   12.088   3.6033   1.4055   2.8566   1.2135 0.7466640 1.856889 
1 1 1   11    1   19 o   7.3101   1.0135   59.283   14.380   37.123   20.453   80.946   20.223   5.7861   1.6728   8.8341   1.1446 -3.048009 2.026923 
1 1 1   11    1   20 o   4.0500   0.9854   14.733   10.295   24.014   14.356   4.9066   14.772   4.7414   1.4100   3.3587   1.3770 1.382654 1.970880 
1 1 1   11    1   21 o   4.3797   1.1017   17.263   12.084   22.347   18.519   13.492   15.947   4.7492   1.6229   4.0103   1.4903 0.7389727 2.203328 
1 1 1   11    1   22 o   3.4665   1.1111  -4.8910   15.086  -0.8493   17.423 -17.0000   30.157   3.2421   1.4171   3.6908   1.7117 -0.4486868 2.222134 
1 1 1   11    1   23 o   3.6829   1.0910   6.2468   14.147   16.428   19.100  -6.1302   21.058   4.1243   1.6069   3.2415   1.4761 0.8828583 2.181991 
1 1 1   11    1   24 o   3.7303   1.0934   11.703   13.527   6.2830   19.444   16.787   18.831   3.4851   1.5104   3.9755   1.5813 -0.4904301 2.186713 
1 1 1   11    1   25 f   5.7856   1.1771   41.763   19.004  -6.1256   28.517   80.021   25.489   3.6181   1.6732   7.9532   1.6562 -4.335077 2.354278 
1 1 1   11    1   26 o   4.5815   1.2301   26.595   15.415   30.834   23.569   23.426   20.376   4.7952   1.8059   4.3678   1.6709 0.4274135 2.460293 
1 1 1   11    2    0 o   16.612   1.6720  285.249   54.263   0.0000   0.0000  285.249   54.263   16.612   1.6720   16.612   1.6720 -0.000000 0.000000 
1 1 1   11    2    1 o   73.861   2.3749  5538.96  350.828  5538.96  350.828   0.0000   0.0000   73.861   2.3749  ?   ?       ?      ? 
1 1 1   11    2    2 o   12.100   0.4953  146.608   11.984  143.988   16.855  149.287   17.043   11.991   0.7028   12.210   0.6979 -0.2187777 0.9905002 
1 1 1   11    2    3 o   21.112   0.5714  444.562   23.612  456.992   37.694  436.535   30.291   21.349   0.8828   20.875   0.7255 0.4743309 1.142708 
1 1 1   11    2    4 o   4.0592   0.6997   16.536   5.4195   14.915   6.6800   19.659   9.2701   3.7801   0.8970   4.3382   1.0741 -0.5580702 1.399432 
1 1 1   11    2    5 o   31.260   0.7197  989.940   42.478  959.781   72.743  1005.54   52.325   30.867   1.1783   31.653   0.8265 -0.7861137 1.439322 
1 1 1   11    2    6 o   20.118   0.5124  410.239   20.371  436.180   27.344  377.884   30.538   20.848   0.6558   19.389   0.7875 1.458429 1.024826 
1 1 1   11    2    7 o   20.301   0.5378  413.849   21.687  416.702   32.688  411.606   28.984   20.357   0.8029   20.244   0.7159 0.1135368 1.075661 
1 1 1   11    2    8 o   32.098   0.6026  1037.14   38.678  1035.76   55.103  1038.48   54.305   32.075   0.8590   32.121   0.8453 -0.4561996E-01 1.205157 
1 1 1   11    2    9 o   7.9933   0.5147   63.983   8.1334   66.491   12.596   62.190   10.652   8.1233   0.7753   7.8633   0.6773 0.2600417 1.029488 
1 1 1   11    2   10 o   10.472   0.5096  110.799   10.656  112.479   14.717  108.948   15.450   10.559   0.6969   10.386   0.7438 0.1734037 1.019273 
1 1 1   11    2   11 o   4.6168   0.7910   21.447   6.9744   27.200   11.908   18.442   8.6049   5.0572   1.1961   4.1763   1.0354 0.8808990 1.581931 
1 1 1   11    2   12 o   3.7141   0.8104   12.729   7.0741   22.084   10.606   5.2321   9.4947   4.5470   1.1619   2.8811   1.1301 1.665965 1.620859 
1 1 1   11    2   13 o   6.1676   0.5976   38.787   7.3569   41.360   10.367   36.177   10.442   6.3780   0.8127   5.9571   0.8764 0.4209833 1.195248 
1 1 1   11    2   14 o   3.6419   0.9163   10.642   8.3021   6.3882   10.458   17.893   13.653   3.0678   1.1908   4.2159   1.3930 -1.148112 1.832581 
1 1 1   11    2   15 o   2.8352   0.8408   1.9571   8.0222   0.5883   12.049   3.0468   10.752   2.8292   1.2069   2.8412   1.1710 -0.1207829E-01 1.681620 
1 1 1   11    2   16 o   3.0841   0.8591   1.9552   8.1623  -5.5742   10.437   13.809   13.096   2.3122   1.0475   3.8561   1.3620 -1.543937 1.718215 
1 1 1   11    2   17 o   5.6429   2.0329   31.104   29.317   31.104   29.317   0.0000   0.0000   5.6429   2.0329  ?   ?       ?      ? 
1 1 1   11    2   18 o   4.0891   1.2179   7.3542   16.651   11.900   20.418  -1.6733   28.773   4.1047   1.6420   4.0735   1.7993 0.3124619E-01 2.435893 
1 1 1   11    2   19 o   3.7893   0.9817   9.9777   10.731   22.312   14.979  -3.0263   15.380   4.5876   1.4546   2.9909   1.3186 1.596678 1.963320 
1 1 1   11    2   20 o   6.4871   0.9689   41.104   12.298   26.611   15.360   66.982   20.525   4.9634   1.4539   8.0107   1.2811 -3.047367 1.937777 
1 1 1   11    2   21 o   4.2124   1.1866   10.388   14.582   7.7336   18.353   14.933   24.014   3.8344   1.5486   4.5904   1.7982 -0.7560537 2.373101 
1 1 1   11    2   22 o   6.6122   1.2216   36.496   15.967   17.642   18.486   91.900   31.689   4.3283   1.6053   8.8962   1.8417 -4.567873 2.443119 
1 1 1   11    2   23 f   3.8245   1.0690   11.816   12.312   17.468   17.282   5.9899   17.545   4.1470   1.5494   3.5020   1.4734 0.6450727 2.138095 
1 1 1   11    2   24 o   3.9908   1.3112  -2.0217   21.743  -8.3551   25.198   16.438   43.020   3.3412   1.5546   4.6404   2.1118 -1.299189 2.622326 
1 1 1   11    2   25 o   4.6540   1.3649   24.713   21.067   31.606   29.154   17.180   30.477   4.9265   1.9650   4.3815   1.8949 0.5450530 2.729805 
1 1 1   11    2   26 o   4.6488   1.1853   27.173   15.434   41.753   20.945   9.8488   22.831   5.5244   1.7156   3.7733   1.6360 1.751051 2.370580 
1 1 1   11    3    0 o   7.4339   1.1535   63.594   14.805   50.002   20.796   77.563   21.082   6.3700   1.8779   8.4978   1.3401 -0.000000 0.000000 
1 1 1   11    3    1 o   22.070   1.0883  503.976   41.699  518.443   48.599  463.603   81.187   22.729   1.0691   21.412   1.8959 1.317114 2.176529 
1 1 1   11    3    2 o   6.7855   0.7793   47.117   8.7418   46.951   17.857   47.169   10.025   6.7093   1.3769   6.8617   0.7305 -0.1523476 1.558685 
1 1 1   11    3    3 o   46.046   1.2854  2149.64  107.573  2146.10  198.826  2151.10  127.911   45.891   2.1663   46.201   1.3843 -0.3095512 2.570811 
1 1 1   11    3    4 o   5.9282   0.5511   33.434   6.3319   42.958   10.696   28.296   7.8566   6.5439   0.8172   5.3125   0.7394 1.231414 1.102110 
1 1 1   11    3    5 o   25.841   0.5479  668.911   28.202  685.791   42.031  655.088   38.035   26.133   0.8042   25.549   0.7444 0.5840683 1.095799 
1 1 1   11    3    6 o   10.121   0.4170  102.820   8.4297   96.439   11.896  109.256   11.947   9.8040   0.6067   10.437   0.5724 -0.6330833 0.8340468 
1 1 1   11    3    7 o   11.607   0.4608  136.590   10.480  127.642   16.252  142.960   13.713   11.273   0.7208   11.940   0.5742 -0.6667814 0.9215856 
1 1 1   11    3    8 o   20.047   0.5123  404.063   20.532  399.912   29.369  408.031   28.714   19.944   0.7363   20.149   0.7125 -0.2048512 1.024610 
1 1 1   11    3    9 o   11.556   0.4768  134.430   10.995  133.110   16.065  135.594   15.081   11.500   0.6984   11.612   0.6494 -0.1118383 0.9536687 
1 1 1   11    3   10 o   10.338   0.4595  107.331   9.4580  112.046   14.170  103.542   12.702   10.539   0.6723   10.137   0.6265 0.4020395 0.9189218 
1 1 1   11    3   11 f   10.015   0.4815  101.398   9.5912   99.454   14.254  103.007   12.965   9.9221   0.7183   10.108   0.6413 -0.1860447 0.9629454 
1 1 1   11    3   12 o   4.7239   0.7961   23.663   7.4803   18.521   10.352   29.279   10.821   4.1869   1.1836   5.2610   1.0649 -1.074065 1.592193 
1 1 1   11    3   13 o   4.6157   0.7762   22.864   7.2016   29.961   10.216   15.852   10.154   5.3300   0.9949   3.9014   1.1917 1.428549 1.552405 
1 1 1   11    3   14 o   5.4340   0.8249   31.661   8.7189   37.332   12.320   25.972   12.341   5.9494   1.0750   4.9187   1.2514 1.030666 1.649755 
1 1 1   11    3   15 o   6.1559   0.7867   39.703   9.3800   39.302   12.410   40.237   14.325   6.1858   1.0031   6.1261   1.2121 0.5970860E-01 1.573393 
1 1 1   11    3   16 o   4.5430   1.0640   20.713   10.873   20.559   13.363   21.014   18.704   4.4329   1.3693   4.6530   1.6289 -0.2201343 2.127929 
1 1 1   11    3   17 o   4.4492   1.2381   11.904   14.769   8.2953   17.376   21.300   28.035   3.7868   1.5147   5.1116   1.9588 -1.324820 2.476185 
1 1 1   11    3   18 o   3.4777   1.0843   1.7428   11.432  -8.9571   29.425   3.6449   12.406   3.9173   1.7683   3.0381   1.2555 0.8792865 2.168645 
1 1 1   11    3   19 o   6.7586   0.8883   49.169   11.618   62.309   16.714   36.885   16.160   7.7428   1.0793   5.7743   1.4112 1.968461 1.776676 
1 1 1   11    3   20 o   4.1483   1.2757   0.8135   18.536  -1.7322   22.493   6.2000   32.720   3.6684   1.6066   4.6283   1.9820 -0.9598825 2.551392 
1 1 1   11    3   21 o   5.5016   1.1284   31.570   16.146   55.339   20.550  -6.7703   26.100   7.1711   1.4819   3.8322   1.7021 3.338918 2.256809 
1 1 1   11    3   22 o   5.2458   1.1433   25.449   15.630  -1.4487   22.055   52.590   22.154   3.6452   1.5938   6.8465   1.6396 -3.201297 2.286566 
1 1 1   11    3   23 f   4.0753   1.1570   4.8857   16.949 -27.0787   25.544   30.028   22.654   3.0568   1.4640   5.0938   1.7921 -2.036980 2.314097 
1 1 1   11    3   24 o   4.9982   1.0370   26.015   13.206   2.2271   17.857   54.728   19.618   3.2795   1.4340   6.7169   1.4984 -3.437410 2.074049 
1 1 1   11    3   25 o   6.3927   1.0688   53.968   14.942   26.466   22.039   77.365   20.327   4.5848   1.7416   8.2007   1.2394 -3.615911 2.137546 
1 1 1   11    3   26 o   4.5952   1.2737   24.286   19.012   46.000   26.050  -0.4644   27.812   5.5575   1.9236   3.6329   1.6700 1.924568 2.547428 
1 1 1   11    4    0 f   4.9541   1.0271   34.372   9.1420   20.178   15.886   41.401   11.179   3.6931   1.8109   6.2151   0.9697 -0.000000 0.000000 
1 1 1   11    4    1 o   14.385   0.6150  207.492   17.690  201.154   24.807  214.051   25.234   14.161   0.8759   14.609   0.8637 -0.4475555 1.230065 
1 1 1   11    4    2 o   10.861   0.4655  119.066   9.9461  112.808   15.296  123.650   13.092   10.609   0.7209   11.112   0.5891 -0.5021973 0.9309715 
1 1 1   11    4    3 o   17.729   0.5225  316.154   18.235  321.063   23.869  309.271   28.262   17.899   0.6668   17.559   0.8048 0.3402386 1.045083 
1 1 1   11    4    4 o   31.468   0.6180  996.065   38.838  943.747   55.286  1047.04   54.571   30.646   0.9020   32.289   0.8450 -1.643126 1.236005 
1 1 1   11    4    5 o   4.3302   0.7160   18.102   6.2158   10.465   7.9493   30.119   9.9713   3.2727   1.0620   5.3876   0.9606 -2.114905 1.432011 
1 1 1   11    4    6 o   27.552   0.5970  760.662   32.310  779.857   50.997  747.791   41.761   27.826   0.9164   27.277   0.7655 0.5486412 1.194013 
1 1 1   11    4    7 o   12.967   0.4660  169.993   11.791  174.605   15.215  163.060   18.657   13.194   0.5766   12.739   0.7322 0.4551287 0.9320025 
1 1 1   11    4    8 o   6.3009   0.5736   40.021   7.1804   46.270   10.342   34.204   9.9776   6.7788   0.7628   5.8230   0.8567 0.9557686 1.147100 
1 1 1   11    4    9 o   5.3462   0.7137   31.451   6.9016   35.031   8.4734   24.394   11.896   5.8964   0.7185   4.7960   1.2333 1.100377 1.427332 
1 1 1   11    4   10 o   10.806   0.4732  116.794   10.049  113.138   12.962  122.301   15.908   10.603   0.6113   11.010   0.7224 -0.4070396 0.9463525 
1 1 1   11    4   11 o   8.1517   0.4948   67.378   8.0636   69.149   11.367   65.583   11.441   8.2615   0.6880   8.0420   0.7113 0.2194881 0.9895678 
1 1 1   11    4   12 o   3.7093   0.8560   13.062   7.0043   11.185   8.6054   16.746   12.056   3.3627   1.1056   4.0559   1.3071 -0.6932254 1.711973 
1 1 1   11    4   13 o   5.9081   0.8935   33.019   9.2932   27.649   10.759   48.800   18.444   5.0978   1.0883   6.7184   1.4172 -1.620549 1.786908 
1 1 1   11    4   14 o   4.2129   1.0004   17.609   10.077   21.281   13.830   13.453   14.714   4.5049   1.3933   3.9209   1.4360 0.5840256 2.000806 
1 1 1   11    4   15 o   6.7603   0.7249   46.941   9.6789   46.288   14.840   47.425   12.769   6.7056   1.1065   6.8151   0.9368 -0.1094599 1.449819 
1 1 1   11    4   16 o   3.5767   0.9334   10.773   8.7697   9.8776   11.721   11.911   13.218   3.4453   1.2782   3.7081   1.3606 -0.2627771 1.866790 
1 1 1   11    4   17 o   4.3152   0.9257   19.303   8.9120   24.580   12.292   13.455   12.940   4.8007   1.2632   3.8297   1.3537 0.9710116 1.851480 
1 1 1   11    4   19 o   5.9086   0.9594   38.988   11.059   34.200   16.801   42.650   14.691   5.5394   1.4858   6.2779   1.2140 -0.7385292 1.918709 
1 1 1   11    4   20 o   5.9370   1.0189   35.224   12.561   17.293   15.973   64.282   20.333   4.2081   1.5022   7.6658   1.3768 -3.457608 2.037704 
1 1 1   11    4   21 f   3.7793   1.0706   8.2232   12.294   7.4963   17.841   8.8804   16.964   3.7733   1.5258   3.7852   1.5023 -0.1184964E-01 2.141281 
1 1 1   11    4   22 o   4.8612   1.3267   17.434   19.368   31.519   25.606  -1.4000   29.609   5.5062   1.9071   4.2161   1.8450 1.290081 2.653456 
1 1 1   11    4   23 o   5.0838   1.3694   26.756   19.393   39.588   29.565   17.066   25.692   5.6798   2.0420   4.4878   1.8252 1.192009 2.738805 
1 1 1   11    4   24 o   3.7137   1.1588  -0.9372   16.570   13.289   26.600  -9.9580   21.181   4.2962   1.8113   3.1312   1.4459 1.165064 2.317594 
1 1 1   11    4   25 o   5.5223   1.2188   40.930   14.854   42.406   22.469   39.785   19.796   5.5601   1.7836   5.4846   1.6614 0.7547951E-01 2.437514 
1 1 1   11    4   26 f   4.4753   1.3321   23.726   20.905   32.132   26.028   8.4459   35.091   4.8146   1.8759   4.1360   1.8919 0.6786537 2.664259 
1 1 1   11    5    0 o   2.5498   1.4113   8.9571   10.544   0.0000   0.0000   8.9571   10.544   2.5498   1.4113   2.5498   1.4113 -0.000000 0.000000 
1 1 1   11    5    1 f   41.801   1.1220  1766.87   92.584  1756.00  121.404  1781.97  143.130   41.688   1.4561   41.914   1.7074 -0.2260056 2.244023 
1 1 1   11    5    2 o   12.676   0.7196  161.643   18.236  159.000   26.005  164.200   25.581   12.573   1.0341   12.779   1.0009 -0.2062855 1.439165 
1 1 1   11    5    3 o   24.645   0.6558  611.721   31.911  605.059   49.069  616.603   42.007   24.517   1.0007   24.773   0.8478 -0.2556725 1.311579 
1 1 1   11    5    4 o   22.972   0.5084  528.257   23.246  512.503   31.187  547.953   34.871   22.592   0.6902   23.352   0.7466 -0.7600975 1.016794 
1 1 1   11    5    5 f   12.839   0.4385  164.982   11.221  170.024   16.669  160.804   15.173   13.016   0.6403   12.661   0.5992 0.3550091 0.8769508 
1 1 1   11    5    6 o   5.4166   0.5131   29.302   5.5377   26.048   7.5434   33.106   8.1553   5.0918   0.7407   5.7414   0.7102 -0.6496243 1.026208 
1 1 1   11    5    7 o   4.8999   0.8049   25.479   7.8633   17.890   11.141   33.010   11.100   4.1695   1.2427   5.6302   1.0234 -1.460690 1.609856 
1 1 1   11    5    8 o   8.8217   0.4341   78.173   7.6551   74.428   10.714   82.079   10.942   8.6053   0.6225   9.0381   0.6053 -0.4327412 0.8682850 
1 1 1   11    5    9 o   11.258   0.4648  127.749   10.449  138.041   14.956  117.937   14.604   11.704   0.6390   10.813   0.6753 0.8906460 0.9296482 
1 1 1   11    5   10 o   8.5266   0.4678   73.504   7.9468   68.721   11.492   77.888   11.001   8.2565   0.6959   8.7968   0.6253 -0.5402927 0.9355853 
1 1 1   11    5   11 o   9.4144   0.4708   89.724   8.8464   93.990   12.331   85.201   12.699   9.6492   0.6389   9.1796   0.6917 0.4696083 0.9416345 
1 1 1   11    5   12 f   6.2545   0.6218   39.896   7.6184   39.795   12.035   39.964   9.8413   6.2357   0.9650   6.2733   0.7844 -0.3767872E-01 1.243577 
1 1 1   11    5   13 o   4.7489   0.8036   24.001   7.5193   22.569   10.256   25.664   11.057   4.5975   1.1247   4.9003   1.1482 -0.3027916 1.607268 
1 1 1   11    5   14 o   2.8665   0.8190   3.3703   7.4910  -1.7763   10.973   7.8624   10.252   2.5736   1.1247   3.1594   1.1908 -0.5857987 1.637960 
1 1 1   11    5   15 o   3.1453   0.9635   1.5238   9.6490 -11.9000   22.313   4.6116   10.701   3.3327   1.5183   2.9579   1.1868 0.3747599 1.927096 
1 1 1   11    5   16 o   3.5106   1.0740  -1.5301   13.594   5.0000   21.682  -5.7596   17.450   3.9251   1.6440   3.0961   1.3824 0.8289435 2.147957 
1 1 1   11    5   17 o   3.8146   1.0505   9.8286   11.704   14.315   15.984   4.6418   17.186   4.0642   1.4954   3.5650   1.4758 0.4992070 2.101046 
1 1 1   11    5   18 o   5.4094   1.0129   26.711   10.876   49.414   19.668   16.711   13.054   6.7324   1.4992   4.0864   1.3626 2.646026 2.025880 
1 1 1   11    5   19 o   5.4835   1.2179   21.375   12.823   12.659   14.249   58.500   29.406   3.8177   1.4107   7.1493   1.9857 -3.331620 2.435764 
1 1 1   11    5   20 o   4.3901   1.1629   16.469   13.655   24.589   21.618   11.079   17.613   4.8913   1.7474   3.8888   1.5348 1.002474 2.325728 
1 1 1   11    5   21 o   5.5415   1.2034   33.557   14.406   34.566   22.974   32.903   18.494   5.6184   1.8036   5.4647   1.5938 0.1537285 2.406886 
1 1 1   11    5   22 o   5.2439   1.3085   24.505   16.805   14.232   20.803   43.800   28.511   4.2824   1.6747   6.2055   2.0110 -1.923091 2.617050 
1 1 1   11    5   23 o   5.1869   1.2346   33.126   15.211   29.349   21.378   37.000   21.648   4.9383   1.7405   5.4356   1.7514 -0.4973006 2.469180 
1 1 1   11    5   24 o   3.6890   1.2161  -5.6246   16.080  -5.0199   40.771  -5.7360   17.499   4.3943   2.0208   2.9837   1.3536 1.410633 2.432256 
1 1 1   11    5   25 o   4.2640   2.0027  -3.4450   43.465  -3.4450   43.465   0.0000   0.0000   4.2640   2.0027  ?   ?       ?      ? 
1 1 1   11    5   26 o   4.8216   1.3447   31.245   18.716   21.097   37.637   34.579   21.572   4.5930   2.0419   5.0502   1.7504 -0.4572272 2.689421 
1 1 1   11    6    0 o   15.412   0.9643  251.275   26.322  261.700   31.708  228.160   47.213   16.057   0.9961   14.768   1.6514 -0.000000 0.000000 
1 1 1   11    6    1 o   17.569   0.6263  309.474   21.966  294.792   29.944  326.580   32.321   17.121   0.8745   18.017   0.8969 -0.8967876 1.252696 
1 1 1   11    6    2 o   36.809   0.7251  1366.49   53.225  1374.36   78.385  1359.76   72.501   36.896   1.0623   36.723   0.9871 0.1726418 1.450111 
1 1 1   11    6    3 o   23.957   0.6307  579.462   28.269  574.050   49.562  582.072   34.416   23.843   1.0394   24.070   0.7149 -0.2276039 1.261478 
1 1 1   11    6    4 o   26.424   0.7030  704.601   36.602  706.929   47.883  701.330   56.769   26.496   0.9036   26.352   1.0771 0.1435089 1.405932 
1 1 1   11    6    5 o   30.276   0.5756  921.826   34.853  923.286   49.292  920.366   49.288   30.300   0.8134   30.252   0.8146 0.4821205E-01 1.151189 
1 1 1   11    6    6 o   18.367   0.4916  336.595   17.993  367.617   26.884  311.423   24.216   19.127   0.7028   17.606   0.6877 1.520681 0.9832773 
1 1 1   11    6    7 o   14.370   0.5319  205.871   14.804  199.781   18.607  216.374   24.437   14.095   0.6601   14.645   0.8343 -0.5495567 1.063834 
1 1 1   11    6    8 o   5.7969   0.5365   34.112   6.1089   42.439   8.7909   26.335   8.4953   6.4905   0.6772   5.1032   0.8323 1.387283 1.073042 
1 1 1   11    6    9 o   2.6909   0.6957   4.6308   5.2827   10.401   7.5333  -0.9521   7.4100   3.2290   1.0324   2.1527   0.9327 1.076275 1.391327 
1 1 1   11    6   10 o   5.8246   0.6366   34.487   7.3275   33.498   9.5917   35.874   11.356   5.7335   0.8365   5.9158   0.9598 -0.1823502 1.273117 
1 1 1   11    6   11 o   5.0754   0.6695   26.953   6.5367   28.842   9.5719   25.303   8.9482   5.2453   0.9473   4.9056   0.9463 0.3397369 1.338987 
1 1 1   11    6   12 o   6.4463   0.5690   42.175   7.3239   38.946   10.236   45.562   10.483   6.1908   0.8267   6.7017   0.7821 -0.5108685 1.138068 
1 1 1   11    6   13 o   3.7487   0.9827   11.400   9.9772   6.5377   14.328   15.976   13.901   3.4271   1.3739   4.0703   1.4054 -0.6432405 1.965375 
1 1 1   11    6   14 o   3.5900   0.9449   10.216   8.6916   8.2841   10.692   13.981   14.923   3.2273   1.2161   3.9528   1.4464 -0.7254674 1.889719 
1 1 1   11    6   15 o   3.4482   0.9128   8.6936   8.5148   13.994   13.128   4.8452   11.187   3.8722   1.3640   3.0242   1.2134 0.8479841 1.825628 
1 1 1   11    6   16 f   3.9855   1.0641   10.463   12.750  -7.0000   20.054   22.313   16.519   3.3018   1.4775   4.6692   1.5317 -1.367408 2.128217 
1 1 1   11    6   17 f   4.0715   0.9882   16.449   10.106   8.8220   15.071   22.681   13.623   3.5787   1.4174   4.5643   1.3773 -0.9856536 1.976320 
1 1 1   11    6   18 o   4.9643   1.0128   29.877   13.165   44.306   14.837 -23.5247   28.543   6.4370   1.1965   3.4916   1.6345 2.945387 2.025634 
1 1 1   11    6   19 o   4.2246   1.1435   10.383   13.255   2.6210   16.344   25.300   22.657   3.3776   1.4216   5.0716   1.7913 -1.694041 2.286909 
1 1 1   11    6   20 o   4.6150   1.2441   16.376   14.876   13.092   17.793   24.000   27.111   4.0758   1.5609   5.1541   1.9376 -1.078292 2.488114 
1 1 1   11    6   21 o   4.6257   1.1679   19.422   13.474   32.783   22.359   11.803   16.884   5.3873   1.7827   3.8642   1.5094 1.523107 2.335893 
1 1 1   11    6   22 o   4.2837   1.9427  -0.4921   35.998  -0.4921   35.998   0.0000   0.0000   4.2837   1.9427  ?   ?       ?      ? 
1 1 1   11    6   23 o   4.4962   1.1885   17.739   14.034   43.818   25.316   6.1680   16.863   5.6273   1.8976   3.3650   1.4315 2.262290 2.376961 
1 1 1   11    6   24 o   5.6024   1.3371   41.051   18.389   28.542   29.522   48.982   23.506   5.0063   1.9834   6.1985   1.7937 -1.192271 2.674201 
1 1 1   11    6   25 f   4.8855   1.3312   27.492   18.598   47.751   29.300   13.821   24.068   5.7196   2.0353   4.0515   1.7163 1.668094 2.662337 
1 1 1   11    6   26 o   4.2311   1.1860   13.029   17.979 -25.3553   28.962   37.093   22.932   3.1958   1.5380   5.2664   1.8059 -2.070567 2.372015 
1 1 1   11    7    0 f   21.823   1.0735  489.062   42.481  491.000   50.997  484.668   76.786   22.002   1.1664   21.645   1.8025 -0.000000 0.000000 
1 1 1   11    7    1 o   7.1514   0.8199   56.671   8.4310   58.867   9.3179   46.754   19.800   7.6602   0.6082   6.6427   1.5229 1.017488 1.639871 
1 1 1   11    7    2 o   16.174   0.5029  264.080   16.177  237.492   23.216  289.173   22.554   15.374   0.7550   16.973   0.6644 -1.599670 1.005744 
1 1 1   11    7    3 o   10.729   0.4796  115.680   10.262  114.003   15.035  117.143   14.042   10.655   0.7055   10.804   0.6499 -0.1491823 0.9592162 
1 1 1   11    7    4 o   9.3853   0.5285   86.066   9.6166   98.354   16.075   79.217   12.001   9.8882   0.8128   8.8823   0.6756 1.005941 1.056906 
1 1 1   11    7    5 f   16.670   0.4372  278.523   14.562  293.461   21.095  264.926   20.126   17.096   0.6170   16.244   0.6195 0.8527184 0.8743168 
1 1 1   11    7    6 o   13.871   0.5154  193.160   13.455  195.341   23.442  192.089   16.431   13.913   0.8424   13.828   0.5941 0.8501816E-01 1.030824 
1 1 1   11    7    7 o   12.376   0.4446  154.195   10.999  149.676   15.670  158.585   15.443   12.196   0.6424   12.557   0.6149 -0.3610144 0.8892772 
1 1 1   11    7    8 o   9.6960   0.4504   94.551   8.7177   92.328   11.907   97.119   12.799   9.5751   0.6218   9.8169   0.6519 -0.2418623 0.9008494 
1 1 1   11    7    9 o   15.322   0.4459  237.422   13.620  250.943   18.911  222.851   19.632   15.783   0.5991   14.861   0.6605 0.9213963 0.8917184 
1 1 1   11    7   10 o   7.3360   0.5824   54.269   8.5091   47.870   11.596   61.734   12.525   6.8675   0.8443   7.8045   0.8024 -0.9369383 1.164753 
1 1 1   11    7   11 o   12.133   0.6176  138.881   13.420  126.433   15.513  175.900   26.752   11.176   0.6940   13.091   1.0218 -1.914341 1.235218 
1 1 1   11    7   12 o   9.2778   0.5499   86.722   10.166   81.433   13.682   93.242   15.190   8.9662   0.7630   9.5895   0.7920 -0.6233711 1.099729 
1 1 1   11    7   13 o   3.5154   0.9572   8.4766   9.6243   4.1755   13.273   13.245   13.976   3.1770   1.3042   3.8537   1.4013 -0.6767380 1.914310 
1 1 1   11    7   14 o   4.5565   1.0329   21.505   10.634   20.948   15.848   21.961   14.342   4.5376   1.5008   4.5754   1.4194 -0.3780842E-01 2.065722 
1 1 1   11    7   15 o   5.2771   0.9908   30.164   10.433   30.452   13.222   29.688   16.985   5.3149   1.2626   5.2393   1.5272 0.7557058E-01 1.981524 
1 1 1   11    7   16 o   4.4509   1.0605   19.745   11.162   15.262   18.116   22.488   14.172   4.2671   1.5879   4.6347   1.4061 -0.3675637 2.120984 
1 1 1   11    7   17 f   4.7577   0.9642   25.616   10.442   9.4827   17.389   34.714   13.058   3.8273   1.5204   5.6880   1.1863 -1.860650 1.928436 
1 1 1   11    7   18 o   4.1160   1.1521   10.636   15.035  -7.6000   24.342   21.884   19.117   3.5818   1.6133   4.6502   1.6452 -1.068383 2.304219 
1 1 1   11    7   19 o   5.5785   1.2492   37.085   15.414   43.580   17.121   9.3000   35.415   6.2948   1.3965   4.8623   2.0716 1.432450 2.498350 
1 1 1   11    7   20 o   5.5614   1.1608   32.083   13.469   38.480   22.084   28.293   16.997   5.9634   1.7423   5.1595   1.5342 0.8038836 2.321541 
1 1 1   11    7   21 o   4.8907   1.4199   5.2464   16.989   46.853   43.102  -2.4062   18.485   6.4885   2.4424   3.2929   1.4489 3.195611 2.839819 
1 1 1   11    7   22 o   4.4990   1.1682   21.332   13.773   26.241   20.588   17.356   18.529   4.8038   1.7064   4.1943   1.5960 0.6095700 2.336499 
1 1 1   11    7   23 o   4.7733   1.3221   27.592   20.070   45.365   26.750   4.7000   30.358   5.6002   1.9487   3.9465   1.7874 1.653713 2.644257 
1 1 1   11    7   24 o   6.0370   1.4863   54.641   21.218   57.054   23.368   43.309   50.640   6.5889   1.7455   5.4852   2.4062 1.103724 2.972618 
1 1 1   11    7   25 o   3.7231   1.1510   6.6831   16.685  -4.1713   24.600   15.930   22.705   3.3999   1.5658   4.0463   1.6875 -0.6463957 2.302000 
1 1 1   11    7   26 o   3.6274   1.1119   5.0829   14.811  -0.3511   19.556   12.392   22.681   3.2776   1.4635   3.9771   1.6744 -0.6994722 2.223787 
1 1 1   11    8    0 o   4.0976   1.2120   23.966   9.9936   22.500   14.791   25.198   13.556   3.9219   1.7632   4.2734   1.6634 -0.000000 0.000000 
1 1 1   11    8    1 o   13.794   0.7218  190.807   19.843  172.000   26.910  213.219   29.377   13.053   1.0308   14.536   1.0105 -1.482797 1.443516 
1 1 1   11    8    2 o   11.279   0.5049  127.834   11.366  138.741   16.238  117.356   15.916   11.753   0.6908   10.806   0.7364 0.9468775 1.009738 
1 1 1   11    8    3 f   23.524   0.5667  558.944   26.058  547.681   41.261  566.417   33.609   23.309   0.8851   23.738   0.7079 -0.4295578 1.133354 
1 1 1   11    8    4 f   18.919   0.4855  360.883   18.282  349.960   26.986  370.150   24.855   18.648   0.7236   19.191   0.6476 -0.5424404 0.9710493 
1 1 1   11    8    5 o   8.4712   0.5792   72.689   9.7532   69.294   14.407   75.562   13.252   8.2831   0.8696   8.6593   0.7652 -0.3762035 1.158351 
1 1 1   11    8    6 o   5.5015   0.5700   30.594   6.2704   31.520   8.8889   29.677   8.8467   5.5851   0.7958   5.4179   0.8164 0.1671562 1.140091 
1 1 1   11    8    7 o   18.930   0.4307  360.264   16.273  328.944   22.600  393.992   23.452   18.073   0.6252   19.787   0.5926 -1.713459 0.8614645 
1 1 1   11    8    8 o   15.379   0.4192  237.875   12.889  246.622   18.532  229.680   17.938   15.653   0.5920   15.105   0.5938 0.5474873 0.8384644 
1 1 1   11    8    9 f   13.686   0.4594  188.668   12.550  206.196   18.215  172.829   17.315   14.292   0.6373   13.080   0.6619 1.212204 0.9188238 
1 1 1   11    8   10 o   11.830   0.4916  141.305   11.617  151.516   16.827  132.005   16.059   12.239   0.6874   11.421   0.7030 0.8181438 0.9832479 
1 1 1   11    8   11 o   7.5472   0.6601   54.832   9.6793   74.580   16.102   43.660   12.112   8.5502   0.9416   6.5441   0.9254 2.006098 1.320231 
1 1 1   11    8   12 f   4.9027   1.0075   28.154   10.549   9.4000   21.813   33.879   12.052   4.1531   1.6844   5.6523   1.1057 -1.499208 2.014939 
1 1 1   11    8   13 o   6.4898   0.8028   42.080   9.7711   37.122   11.975   51.960   16.903   6.0130   0.9957   6.9665   1.2595 -0.9534931 1.605553 
1 1 1   11    8   14 o   5.5668   0.7637   32.217   8.2825   42.590   12.196   23.336   11.284   6.4634   0.9434   4.6702   1.2012 1.793178 1.527423 
1 1 1   11    8   15 o   4.8146   0.9983   23.879   10.118   19.847   13.040   29.981   16.040   4.3619   1.3535   5.2674   1.4678 -0.9055767 1.996614 
1 1 1   11    8   16 o   5.2627   0.9842   30.051   10.589   36.708   15.591   24.350   14.428   5.7834   1.3691   4.7420   1.4143 1.041422 1.968443 
1 1 1   11    8   17 o   4.6979   1.1326   22.297   12.694   19.977   19.862   23.899   16.504   4.6210   1.6720   4.7749   1.5283 -0.1538396 2.265227 
1 1 1   11    8   18 o   5.2517   1.0428   29.616   11.578   22.521   16.009   37.396   16.764   4.6516   1.5069   5.8518   1.4418 -1.200191 2.085506 
1 1 1   11    8   19 o   6.2322   1.1040   42.955   13.411   40.000   16.955   47.896   21.922   5.9915   1.4340   6.4728   1.6791 -0.4813480 2.208069 
1 1 1   11    8   20 o   3.3329   1.0403  -7.1661   13.547 -15.8351   17.430   6.0647   21.532   2.7238   1.2757   3.9420   1.6436 -1.218178 2.080584 
1 1 1   11    8   21 o   5.0986   1.3199   22.120   17.435   12.730   22.093   37.623   28.388   4.3016   1.7122   5.8955   2.0093 -1.593914 2.639867 
1 1 1   11    8   22 f   5.2743   1.1501   33.922   16.275   53.596   20.184  -2.6530   27.520   6.7391   1.5322   3.8095   1.7157 2.929597 2.300251 
1 1 1   11    8   23 o   3.8894   1.2287  -0.7706   18.608  -6.5750   23.084   10.000   31.445   3.3849   1.5430   4.3939   1.9125 -1.009016 2.457358 
1 1 1   11    8   24 o   4.6824   1.1548   25.251   15.894  -2.8396   24.022   47.123   21.197   3.4214   1.5651   5.9435   1.6984 -2.522192 2.309579 
1 1 1   11    8   25 o   4.8174   1.3334   32.343   18.678   31.011   26.941   33.575   25.917   4.7540   1.8912   4.8809   1.8802 -0.1268787 2.666767 
1 1 1   11    9    0 o   23.783   1.9199  589.200   89.954   0.0000   0.0000  589.200   89.954   23.783   1.9199   23.783   1.9199 -0.000000 0.000000 
1 1 1   11    9    1 o   8.8486   0.8346   78.982   14.769   78.982   14.769   0.0000   0.0000   8.8486   0.8346  ?   ?       ?      ? 
1 1 1   11    9    2 o   16.516   0.5588  277.346   17.886  265.033   28.782  285.092   22.829   16.198   0.8885   16.835   0.6780 -0.6372395 1.117621 
1 1 1   11    9    3 o   6.1144   1.3381   39.700   15.909   0.0000   0.0000   39.700   15.909  ?   ?    6.1144   1.3381      ?      ? 
1 1 1   11    9    4 o   11.884   0.4568  142.130   10.853  141.679   15.554  142.559   15.151   11.864   0.6555   11.903   0.6364 -0.3899860E-01 0.9136426 
1 1 1   11    9    5 f   22.582   0.4833  514.806   21.813  503.794   31.187  525.352   30.521   22.341   0.6980   22.823   0.6686 -0.4817123 0.9665672 
1 1 1   11    9    6 o   23.670   0.4610  564.240   21.814  545.390   30.773  583.281   30.928   23.270   0.6612   24.070   0.6425 -0.7995701 0.9219206 
1 1 1   11    9    7 o   13.582   0.4348  186.075   11.743  184.897   17.540  187.032   15.808   13.537   0.6479   13.627   0.5800 -0.9003544E-01 0.8695920 
1 1 1   11    9    8 o   10.097   0.4423  102.956   8.9005  101.825   13.117  103.921   12.117   10.042   0.6532   10.153   0.5967 -0.1109772 0.8846908 
1 1 1   11    9    9 o   3.5598   0.7877   12.985   6.2291   12.769   9.0122   13.183   8.6195   3.5453   1.1287   3.5743   1.0990 -0.2899623E-01 1.575394 
1 1 1   11    9   10 o   6.5702   0.5686   43.531   7.4380   40.979   9.9574   46.753   11.188   6.3563   0.7833   6.7842   0.8245 -0.4278841 1.137263 
1 1 1   11    9   11 o   4.3748   0.9157   18.922   9.2611   8.0661   12.826   30.746   13.386   3.4019   1.3192   5.3477   1.2704 -1.945802 1.831464 
1 1 1   11    9   12 o   2.9251   1.2250   2.2214   12.037   2.2214   12.037   0.0000   0.0000   2.9251   1.2250  ?   ?       ?      ? 
1 1 1   11    9   13 o   7.6544   0.5840   58.690   8.8082   63.881   13.916   55.221   11.377   7.9257   0.8779   7.3831   0.7705 0.5426359 1.168069 
1 1 1   11    9   14 o   5.0930   0.9709   27.575   9.9251   25.746   12.677   30.472   15.955   4.8882   1.2811   5.2979   1.4593 -0.4096437 1.941832 
1 1 1   11    9   15 o   6.9740   0.7868   54.222   9.9593   30.889   14.596   74.549   13.623   5.3642   1.3589   8.5837   0.7936 -3.219521 1.573661 
1 1 1   11    9   16 o   4.7557   0.9552   25.142   9.6568   17.564   15.720   29.736   12.238   4.2567   1.4931   5.2548   1.1919 -0.9981494 1.910498 
1 1 1   11    9   17 o   6.6398   1.1887   50.433   15.742   53.006   20.812   46.993   24.064   6.8826   1.5493   6.3970   1.8033 0.4855728 2.377430 
1 1 1   11    9   18 o   7.7951   1.0093   66.018   15.154   65.381   21.247   66.678   21.619   7.7583   1.4217   7.8320   1.4330 -0.7366228E-01 2.018573 
1 1 1   11    9   19 o   4.6919   1.0566   23.777   12.471  -4.8000   24.250   34.053   14.541   3.7509   1.6546   5.6329   1.3147 -1.882023 2.113296 
1 1 1   11    9   20 f   4.9949   1.4468   12.319   24.760 -14.5676   34.596   40.553   35.452   4.0242   1.8546   5.9656   2.2210 -1.941378 2.893512 
1 1 1   11    9   21 o   4.2776   1.2494   15.625   17.300   15.544   23.235   15.726   25.915   4.2214   1.7284   4.3338   1.8047 -0.1123552 2.498869 
1 1 1   11    9   22 o   4.1780   1.3276   11.269   18.050   12.746   19.326   1.1812   50.507   3.8163   1.5710   4.5397   2.1404 -0.7233756 2.655114 
1 1 1   11    9   23 o   5.4062   1.3132   35.656   18.394   17.478   26.533   52.475   25.523   4.4482   1.8370   6.3642   1.8770 -1.916077 2.626321 
1 1 1   11    9   24 o   4.8379   1.2436   29.354   15.251   26.185   19.470   34.386   24.535   4.5970   1.6566   5.0788   1.8552 -0.4817810 2.487188 
1 1 1   11    9   25 o   4.4221   1.2205   22.841   15.898   15.557   23.768   28.738   21.385   4.1043   1.7203   4.7398   1.7319 -0.6354804 2.441056 
1 1 1   11   10    0 o   4.8335   1.2016   32.037   11.101   39.300   15.112   23.525   16.361   5.7042   1.5328   3.9629   1.8509 -0.000000 0.000000 
1 1 1   11   10    1 f   3.0554   0.7323   5.4157   5.7939  -1.2019   7.2938   16.733   9.5383   2.1164   0.9212   3.9944   1.1386 -1.877976 1.464534 
1 1 1   11   10    2 o   10.124   0.5273  101.612   10.504   93.388   13.486  114.294   16.747   9.6192   0.7010   10.629   0.7878 -1.009472 1.054544 
1 1 1   11   10    3 o   4.0980   0.9182   16.119   7.7572   14.744   9.0919   19.800   14.873   3.7673   1.1225   4.4288   1.4534 -0.6615210 1.836423 
1 1 1   11   10    4 o   14.426   0.4750  208.933   13.649  217.402   20.408  202.080   18.358   14.686   0.6948   14.166   0.6480 0.5196304 0.9500701 
1 1 1   11   10    5 o   7.7663   0.5152   59.044   7.8186   52.907   9.8664   69.401   12.818   7.2447   0.6809   8.2879   0.7733 -1.043209 1.030392 
1 1 1   11   10    6 o   13.684   0.5245  188.229   13.970  182.044   17.689  198.479   22.773   13.411   0.6595   13.958   0.8158 -0.5475731 1.049023 
1 1 1   11   10    7 f   3.4142   0.7981   8.3464   6.5405   20.029   11.174   2.2581   8.0667   4.3478   1.2299   2.4805   1.0173 1.867349 1.596156 
1 1 1   11   10    8 o   3.7487   0.9312   12.873   7.7463   12.501   16.130   12.984   8.8313   3.9384   1.4914   3.5591   1.1154 0.3793275 1.862372 
1 1 1   11   10    9 o   3.7807   0.9737   12.721   9.2524   9.8430   16.269   14.097   11.249   3.7832   1.4806   3.7783   1.2649 0.4871845E-02 1.947353 
1 1 1   11   10   10 f   6.2669   0.6038   40.072   7.4818   38.719   11.359   41.109   9.9436   6.1649   0.9212   6.3689   0.7806 -0.2039990 1.207514 
1 1 1   11   10   11 o   11.706   0.5701  142.824   12.260  130.435   21.700  148.631   14.858   11.281   0.9618   12.130   0.6124 -0.8490095 1.140198 
1 1 1   11   10   12 o   11.794   0.5485  140.993   12.936  143.264   18.380  138.763   18.211   11.889   0.7730   11.699   0.7783 0.1893024 1.096934 
1 1 1   11   10   13 o   5.7119   0.8384   34.281   8.9095   34.178   10.866   34.493   15.564   5.7859   0.9390   5.6379   1.3893 0.1480541 1.676847 
1 1 1   11   10   14 o   4.9117   1.0482   23.734   11.663   37.347   17.542   12.948   15.614   5.8704   1.4912   3.9530   1.4735 1.917399 2.096409 
1 1 1   11   10   15 o   5.6124   0.8702   34.495   9.4643   35.137   12.774   33.713   14.092   5.6928   1.1613   5.5319   1.2963 0.1609659 1.740419 
1 1 1   11   10   16 f   5.5561   1.1003   33.603   11.745   32.000   23.196   34.156   13.619   5.4833   1.8159   5.6290   1.2430 -0.1456714 2.200515 
1 1 1   11   10   17 o   4.1119   0.9841   15.934   9.5700   12.015   12.416   21.669   15.021   3.6625   1.3225   4.5613   1.4578 -0.8987892 1.968254 
1 1 1   11   10   18 o   5.6901   1.1112   38.462   13.880   49.886   17.612   19.732   22.551   6.7364   1.3542   4.6438   1.7622 2.092616 2.222460 
1 1 1   11   10   19 o   4.9139   1.2297   25.012   14.983   32.071   16.637  -5.3000   34.475   5.4187   1.4891   4.4090   1.9574 1.009686 2.459478 
1 1 1   11   10   20 o   3.8802   1.1210   7.5319   13.836   4.2171   20.172   10.477   19.013   3.7627   1.5813   3.9976   1.5892 -0.2349019 2.241937 
1 1 1   11   10   21 f   5.1256   1.3108   23.195   20.491   54.000   28.060 -12.0000   29.993   6.5264   1.9783   3.7248   1.7202 2.801646 2.621566 
1 1 1   11   10   22 o   4.3376   1.1134   21.350   12.611   25.426   17.394   16.833   18.311   4.6106   1.5728   4.0646   1.5763 0.5460258 2.226738 
1 1 1   11   10   23 f   5.9963   1.2634   48.660   16.721   36.225   23.106   62.333   24.228   5.1685   1.8104   6.8241   1.7627 -1.655622 2.526810 
1 1 1   11   10   24 o   4.4858   1.2851   24.373   18.263   16.166   27.558   30.799   24.386   4.1857   1.8061   4.7859   1.8286 -0.6001849 2.570187 
1 1 1   11   10   25 o   3.3585   1.0950  -6.8162   17.003  -0.9109   21.573 -16.4997   27.626   3.3906   1.5238   3.3264   1.5728 0.6424832E-01 2.189926 
1 1 1   11   11    0 o   6.9746   0.9521   51.616   12.580   51.616   12.580   0.0000   0.0000   6.9746   0.9521   6.9746   0.9521 -0.000000 0.000000 
1 1 1   11   11    1 o   22.222   0.7172  501.020   31.791  487.265   43.180  517.300   46.977   21.900   0.9858   22.544   1.0419 -0.6441879 1.434368 
1 1 1   11   11    2 o   13.078   0.6441  172.764   16.508  177.333   26.234  169.769   21.241   13.203   0.9935   12.953   0.8199 0.2493486 1.288147 
1 1 1   11   11    3 o   17.715   0.5957  323.327   19.224  307.800   34.937  330.069   23.022   17.345   1.0071   18.084   0.6365 -0.7397499 1.191410 
1 1 1   11   11    4 o   13.938   0.5804  198.066   16.173  201.428   22.721  194.612   23.028   14.062   0.8078   13.814   0.8335 0.2481098 1.160745 
1 1 1   11   11    5 o   10.147   0.5234  107.720   9.9398  115.511   12.349   93.387   16.750   10.709   0.5766   9.5848   0.8738 1.124317 1.046871 
1 1 1   11   11    6 o   10.435   0.5158  113.807   10.020   99.494   17.106  121.282   12.362   9.8951   0.8644   10.975   0.5632 -1.080150 1.031646 
1 1 1   11   11    7 o   11.904   0.4118  142.787   9.7962  146.394   14.186  139.500   13.544   12.046   0.5888   11.762   0.5758 0.2848225 0.8235326 
1 1 1   11   11    8 o   7.5459   0.5852   59.290   8.2682   53.408   14.080   62.386   10.215   7.2309   0.9736   7.8610   0.6497 -0.6300502 1.170468 
1 1 1   11   11    9 o   7.3100   0.5805   54.410   8.2009   54.944   10.378   53.522   13.382   7.3721   0.7039   7.2478   0.9232 0.1242867 1.160905 
1 1 1   11   11   10 o   12.584   0.4785  161.894   11.862  171.147   15.765  149.822   18.007   13.018   0.6055   12.150   0.7410 0.8676291 0.9569471 
1 1 1   11   11   11 o   4.3985   0.8857   20.889   8.8343   29.731   11.652   8.9371   13.548   5.2788   1.1373   3.5181   1.3582 1.760711 1.771461 
1 1 1   11   11   12 o   4.5616   0.8547   15.005   8.5663   43.087   15.550   2.7696   10.264   6.3449   1.2697   2.7783   1.1445 3.566545 1.709367 
1 1 1   11   11   13 o   10.796   0.4909  118.118   10.562  128.325   14.856  107.688   15.018   11.275   0.6588   10.318   0.7278 0.9569969 0.9817007 
1 1 1   11   11   14 o   7.3907   0.6242   56.045   9.1830   50.815   13.154   61.018   12.826   7.0436   0.9337   7.7379   0.8288 -0.6942773 1.248497 
1 1 1   11   11   15 o   7.7920   0.8244   64.697   12.196   56.354   18.659   70.919   16.115   7.2541   1.3353   8.3298   0.9673 -1.075700 1.648882 
1 1 1   11   11   16 o   2.8938   1.4026 -37.3000   25.161 -37.3000   25.161   0.0000   0.0000   2.8938   1.4026  ?   ?       ?      ? 
1 1 1   11   11   17 o   4.2894   1.2171   3.6360   18.760 -34.7000   29.547   29.529   24.283   3.2894   1.5752   5.2894   1.8557 -2.000026 2.434129 
1 1 1   11   11   18 o   5.2045   1.2602   22.827   15.857   42.170   26.256   11.722   19.894   6.2432   1.9178   4.1657   1.6352 2.077476 2.520348 
1 1 1   11   11   19 f   4.3304   1.2425   10.726   17.481   24.200   24.747  -2.6935   24.696   4.9251   1.8513   3.7356   1.6577 1.189555 2.484965 
1 1 1   11   11   20 o   3.7913   1.1483   5.0731   16.711   18.681   18.817 -45.7000   36.347   4.2279   1.6085   3.3547   1.6392 0.8732345 2.296568 
1 1 1   11   11   21 o   4.3832   1.3694   11.815   24.127   24.600   32.983  -2.9000   35.385   4.7470   2.0099   4.0194   1.8605 0.7275686 2.738861 
1 1 1   11   11   22 o   4.6649   1.2043   24.832   15.136   31.678   18.580   11.326   26.096   5.1321   1.6193   4.1977   1.7831 0.9343352 2.408686 
1 1 1   11   11   23 o   3.9593   1.1672   12.019   15.638   22.328   22.818   2.8886   21.473   4.4194   1.7460   3.4992   1.5496 0.9201856 2.334489 
1 1 1   11   11   24 o   3.8964   1.1843   11.434   17.097  -2.3000   28.070   19.535   21.558   3.6191   1.6689   4.1736   1.6809 -0.5544276 2.368659 
1 1 1   11   12    0 o   2.6071   0.9977   9.6363   7.0537   8.8489   8.8310   11.024   11.724   2.4584   1.3145   2.7558   1.5013 -0.000000 0.000000 
1 1 1   11   12    2 o   8.8480   0.4734   77.988   8.3055   65.323   11.116   93.998   12.497   8.0425   0.6910   9.6534   0.6473 -1.610874 0.9468434 
1 1 1   11   12    3 o   8.7078   0.5848   79.631   9.7951   91.459   12.897   63.506   15.057   9.5191   0.6774   7.8964   0.9534 1.622696 1.169586 
1 1 1   11   12    4 o   6.4580   0.6613   34.056   7.2320   60.600   16.542   27.784   8.0412   7.6811   1.0768   5.2350   0.7680 2.446061 1.322621 
1 1 1   11   12    5 o   16.737   0.5420  285.743   18.009  298.835   24.405  270.091   26.685   17.177   0.7104   16.296   0.8187 0.8807945 1.083973 
1 1 1   11   12    6 o   8.0523   0.7132   66.099   10.853   67.200   18.744   65.543   13.311   8.0724   1.1610   8.0322   0.8286 0.4019737E-01 1.426354 
1 1 1   11   12    7 o   11.433   0.5924  132.977   13.519  140.642   18.968  125.062   19.274   11.775   0.8054   11.091   0.8689 0.6842327 1.184805 
1 1 1   11   12    8 o   6.6472   0.7598   53.227   8.3389   31.381   14.937   63.118   10.051   5.3858   1.3804   7.9085   0.6354 -2.522715 1.519601 
1 1 1   11   12    9 o   9.0149   0.4748   82.912   8.4780   76.851   12.606   87.918   11.456   8.7026   0.7243   9.3272   0.6141 -0.6245890 0.9495714 
1 1 1   11   12   10 o   7.7095   0.5931   60.767   9.0768   64.695   12.382   56.205   13.345   7.9893   0.7749   7.4297   0.8981 0.5596228 1.186188 
1 1 1   11   12   11 o   16.266   0.4384  266.219   14.160  261.160   18.858  272.759   21.441   16.097   0.5858   16.435   0.6523 -0.3381138 0.8767088 
1 1 1   11   12   12 o   6.8683   0.6915   46.390   8.9446   68.256   14.358   32.522   11.434   8.1919   0.8764   5.5447   1.0699 2.647191 1.382977 
1 1 1   11   12   13 o   4.9087   1.0626   24.847   10.261   24.800   21.435   24.861   11.687   5.0032   1.7442   4.8142   1.2140 0.1890192 2.125110 
1 1 1   11   12   14 f   12.659   0.4879  163.529   12.227  139.414   17.513  186.461   17.078   11.728   0.7466   13.590   0.6283 -1.861814 0.9758258 
1 1 1   11   12   15 o   5.2141   0.9420   30.265   9.9119   25.534   14.795   34.117   13.351   4.8303   1.4303   5.5980   1.2264 -0.7677202 1.884089 
1 1 1   11   12   16 o   7.9990   0.6883   64.413   10.849   82.216   16.463   50.748   14.424   8.9698   0.9177   7.0283   1.0261 1.941420 1.376634 
1 1 1   11   12   17 o   4.7710   1.0952   23.737   11.723   23.313   19.264   23.986   14.773   4.8046   1.6547   4.7374   1.4353 0.6717253E-01 2.190473 
1 1 1   11   12   18 o   4.9003   1.2207   25.470   15.723  -6.1026   32.783   34.901   17.918   4.2126   1.8869   5.5881   1.5493 -1.375482 2.441440 
1 1 1   11   12   19 o   4.3637   1.1311   16.572   13.830   26.776   17.794   1.0056   21.978   4.9875   1.5859   3.7400   1.6134 1.247474 2.262264 
1 1 1   11   12   20 o   4.9890   1.7733   28.608   22.235   28.608   22.235   0.0000   0.0000   4.9890   1.7733  ?   ?       ?      ? 
1 1 1   11   12   21 o   5.7850   1.2953   41.034   16.324   54.059   27.242   33.737   20.391   6.3585   1.9536   5.2115   1.7014 1.147054 2.590580 
1 1 1   11   12   22 o   6.8151   1.2807   51.919   15.194   89.899   33.532   42.107   17.044   7.8117   2.1007   5.8186   1.4654 1.993094 2.561303 
1 1 1   11   12   23 o   6.6577   1.3547   64.507   19.317   72.572   26.304   55.066   28.459   7.2703   1.8147   6.0451   2.0118 1.225154 2.709312 
1 1 1   11   12   24 o   4.1529   1.2066   16.269   16.095   17.555   22.317   14.875   23.234   4.1995   1.7036   4.1062   1.7093 0.9327078E-01 2.413279 
1 1 1   11   13    0 o   19.301   0.9021  378.755   34.648  378.755   34.648   0.0000   0.0000   19.301   0.9021   19.301   0.9021 -0.000000 0.000000 
1 1 1   11   13    1 o   14.681   0.6414  221.264   18.530  227.789   24.358  212.300   28.550   14.968   0.8137   14.393   0.9918 0.5751877 1.282861 
1 1 1   11   13    2 o   23.926   0.5793  582.237   27.149  579.924   42.884  583.785   35.073   23.846   0.8992   24.005   0.7305 -0.1587162 1.158529 
1 1 1   11   13    3 o   12.379   0.4750  155.100   11.728  151.446   17.125  158.328   16.094   12.236   0.6998   12.522   0.6426 -0.2861223 0.9500815 
1 1 1   11   13    4 f   10.492   0.4551  109.307   9.4537  123.963   14.703   98.976   12.344   11.079   0.6635   9.9054   0.6231 1.173581 0.9102225 
1 1 1   11   13    5 o   9.8743   0.4527   98.167   8.8586   99.995   13.518   96.791   11.728   9.9491   0.6793   9.7995   0.5984 0.1496258 0.9053102 
1 1 1   11   13    6 o   14.094   0.4654  199.827   13.087  211.065   19.344  190.341   17.772   14.456   0.6691   13.732   0.6471 0.7236147 0.9308141 
1 1 1   11   13    7 o   11.500   0.4439  134.014   10.103  130.757   15.337  136.511   13.429   11.368   0.6746   11.633   0.5772 -0.2657270 0.8878002 
1 1 1   11   13    8 o   3.8464   0.8967   8.2449   7.1439   28.938   15.973   3.0708   7.9873   5.1633   1.4740   2.5294   1.0216 2.633943 1.793395 
1 1 1   11   13    9 o   6.2458   0.8612   43.156   10.248   30.549   15.725   52.463   13.511   5.3174   1.4422   7.1741   0.9417 -1.856637 1.722399 
1 1 1   11   13   10 o   14.096   0.4960  199.118   13.910  182.438   18.552  220.536   21.022   13.430   0.6907   14.761   0.7121 -1.330634 0.9920022 
1 1 1   11   13   11 o   3.8232   0.9764   12.721   9.1392   14.303   15.958   11.948   11.149   4.0610   1.4942   3.5854   1.2574 0.4756548 1.952898 
1 1 1   11   13   12 f   5.8318   0.9125   38.670   9.9409   43.486   12.000   28.134   17.749   6.5304   0.9188   5.1332   1.5768 1.397156 1.824943 
1 1 1   11   13   13 o   6.2325   0.9192   39.798   10.057   44.446   19.857   38.195   11.663   6.3540   1.5713   6.1110   0.9543 0.2430229 1.838411 
1 1 1   11   13   14 o   4.9340   1.1086   25.943   12.485   19.697   17.451   32.493   17.871   4.4555   1.5723   5.4125   1.5633 -0.9569945 2.217229 
1 1 1   11   13   15 o   3.7359   1.0583   7.7888   12.164   12.255   16.734   2.7841   17.714   3.9652   1.5148   3.5066   1.4782 0.4586353 2.116550 
1 1 1   11   13   16 o   4.8360   1.2434   22.658   16.706   34.030   20.519   0.3000   28.772   5.5139   1.6957   4.1581   1.8191 1.355731 2.486887 
1 1 1   11   13   17 o   6.0986   1.1725   44.274   15.266   55.027   18.563   21.800   26.835   7.1570   1.3462   5.0402   1.9200 2.116796 2.344966 
1 1 1   11   13   18 o   5.6508   1.3382   31.398   14.584   36.911   36.066   30.320   15.946   6.0369   2.2416   5.2648   1.4623 0.7721472 2.676386 
1 1 1   11   13   19 o   5.2227   1.2485   32.799   15.005   28.100   28.004   34.691   17.772   5.0423   1.9510   5.4032   1.5585 -0.3608632 2.497067 
1 1 1   11   13   20 o   3.4944   1.0596  -1.3156   15.608   22.092   20.147 -36.4476   24.683   4.3033   1.6577   2.6855   1.3201 1.617796 2.119112 
1 1 1   11   13   21 f   4.8926   1.3217   22.719   19.103   3.7469   25.488   47.039   28.858   3.8532   1.6982   5.9320   2.0259 -2.078797 2.643453 
1 1 1   11   13   22 f   5.3122   1.3497   36.836   17.516   31.561   21.534   47.152   30.113   4.9359   1.7461   5.6885   2.0587 -0.7525969 2.699441 
1 1 1   11   13   23 f   5.0655   1.4339   37.684   24.262 -26.1823   61.538   49.438   26.400   4.3162   2.1141   5.8147   1.9378 -1.498520 2.867788 
1 1 1   11   14    0 o   10.207   1.1137  109.200   22.049  109.200   22.049   0.0000   0.0000   10.207   1.1137   10.207   1.1137 -0.000000 0.000000 
1 1 1   11   14    1 f   2.2400   1.0570 -13.4000   12.362   0.0000   0.0000 -13.4000   12.362  ?   ?    2.2400   1.0570      ?      ? 
1 1 1   11   14    2 o   10.350   0.4615  108.535   9.5020  112.626   12.937  103.742   14.002   10.569   0.6120   10.132   0.6910 0.4368572 0.9230652 
1 1 1   11   14    3 o   8.1665   0.5915   67.057   9.3778   64.977   11.831   70.573   15.381   8.0119   0.7384   8.3212   0.9242 -0.3093624 1.182913 
1 1 1   11   14    4 o   17.302   0.5818  311.022   18.052  288.200   33.429  320.416   21.447   16.780   0.9961   17.824   0.6017 -1.043568 1.163692 
1 1 1   11   14    5 o   7.0550   0.5531   49.878   7.7324   56.081   11.968   45.434   10.130   7.4224   0.8062   6.6877   0.7574 0.7346816 1.106201 
1 1 1   11   14    6 o   21.427   0.4841  464.083   20.109  467.355   32.776  462.107   25.466   21.455   0.7638   21.398   0.5951 0.5756187E-01 0.9682444 
1 1 1   11   14    7 o   10.090   0.4649  102.146   9.3516   92.611   12.691  113.474   13.833   9.5768   0.6626   10.602   0.6523 -1.025547 0.9298348 
1 1 1   11   14    8 o   22.018   0.4338  490.011   18.977  478.162   28.320  499.667   25.565   21.765   0.6506   22.272   0.5739 -0.5071087 0.8675666 
1 1 1   11   14    9 o   5.1444   0.9415   31.314   9.1711   16.100   20.165   35.281   10.298   4.4032   1.6675   5.8856   0.8748 -1.482404 1.883044 
1 1 1   11   14   10 o   20.291   0.4402  409.622   17.631  384.669   22.868  446.191   27.684   19.548   0.5849   21.035   0.6580 -1.486782 0.8804295 
1 1 1   11   14   11 f   3.3317   0.9443   6.7413   9.5266  -9.2524   19.355   11.855   10.944   3.1235   1.4196   3.5399   1.2456 -0.4164150 1.888553 
1 1 1   11   14   12 o   4.1761   1.0340   13.355   11.626   28.260   17.059   0.4292   15.886   5.1294   1.5397   3.2228   1.3806 1.906608 2.068065 
1 1 1   11   14   13 f   10.486   0.6101  111.653   12.685   92.917   17.157  134.238   18.837   9.5124   0.9018   11.459   0.8220 -1.946525 1.220218 
1 1 1   11   14   14 f   7.0707   0.9382   52.492   12.568   59.336   20.071   48.077   16.120   7.4259   1.4028   6.7154   1.2461 0.7104096 1.876357 
1 1 1   11   14   15 o   9.8206   0.7348  105.319   13.599   80.547   21.465  121.929   17.577   8.7309   1.2293   10.910   0.8055 -2.179358 1.469679 
1 1 1   11   14   16 o   4.4950   1.0676   19.338   11.906   9.2587   17.288   28.432   16.421   3.8350   1.5183   5.1551   1.5014 -1.320069 2.135273 
1 1 1   11   14   17 o   6.3234   1.2368   46.058   16.164   45.681   22.510   46.460   23.227   6.3021   1.7323   6.3448   1.7657 -0.4268503E-01 2.473519 
1 1 1   11   14   18 o   8.0782   0.8271   72.037   13.295   66.146   19.112   77.560   18.506   7.7121   1.2391   8.4443   1.0958 -0.7322006 1.654108 
1 1 1   11   14   19 o   5.3322   1.2774   34.961   15.779   27.847   19.747   47.528   26.246   4.7622   1.6733   5.9022   1.9305 -1.140069 2.554718 
1 1 1   11   14   20 o   4.8742   1.3048   26.460   17.450   28.358   23.266   24.020   26.382   4.9559   1.8071   4.7924   1.8825 0.1635551 2.609503 
1 1 1   11   14   21 o   4.0037   1.9445 -26.8713   49.033 -26.8713   49.033   0.0000   0.0000   4.0037   1.9445  ?   ?       ?      ? 
1 1 1   11   14   22 o   5.6731   1.4243   46.558   17.685   45.369   19.057   53.939   47.469   5.8708   1.5857   5.4755   2.3665 0.3952856 2.848632 
1 1 1   11   14   23 o   5.5548   1.3223   41.558   17.405   43.411   24.376   39.630   24.861   5.6756   1.8606   5.4341   1.8793 0.2415090 2.644531 
1 1 1   11   15    0 o   21.869   0.7294  485.378   29.979  479.039   36.725  498.036   51.900   21.729   0.8480   22.008   1.1870 -0.000000 0.000000 
1 1 1   11   15    1 o   20.698   0.5543  434.384   22.782  424.513   30.308  447.205   34.543   20.447   0.7411   20.949   0.8245 -0.5017796 1.108608 
1 1 1   11   15    2 o   17.576   0.6026  318.496   19.918  304.400   34.194  325.736   24.504   17.218   0.9930   17.935   0.6832 -0.7169209 1.205284 
1 1 1   11   15    3 o   16.744   0.4689  284.361   15.551  276.337   23.489  290.623   20.750   16.519   0.7110   16.968   0.6114 -0.4492588 0.9377132 
1 1 1   11   15    4 f   8.8765   0.5336   80.934   9.2997   64.103   13.265   97.203   13.042   7.9433   0.8350   9.8097   0.6647 -1.866382 1.067259 
1 1 1   11   15    5 o   15.625   0.5008  243.354   15.207  261.166   24.986  232.875   19.165   16.055   0.7781   15.195   0.6306 0.8605547 1.001604 
1 1 1   11   15    6 o   4.4302   0.8354   20.661   7.4005   22.323   11.883   19.608   9.4588   4.5709   1.2595   4.2894   1.0979 0.2814746 1.670872 
1 1 1   11   15    7 o   12.359   0.4712  154.359   11.645  157.203   16.642  151.631   16.300   12.471   0.6673   12.248   0.6654 0.2226543 0.9423478 
1 1 1   11   15    8 o   7.5637   0.6160   54.793   9.0147   45.403   11.153   72.486   15.309   6.6882   0.8338   8.4393   0.9070 -1.751091 1.232047 
1 1 1   11   15    9 o   14.810   0.4459  220.970   13.124  221.831   19.713  220.284   17.589   14.830   0.6646   14.791   0.5946 0.3914356E-01 0.8917804 
1 1 1   11   15   10 o   15.911   0.4468  259.524   14.040  236.746   21.010  277.902   18.872   15.252   0.6888   16.570   0.5695 -1.318412 0.8936880 
1 1 1   11   15   11 o   11.321   0.5231  129.832   11.712  129.788   15.457  129.892   17.946   11.330   0.6822   11.312   0.7932 0.1729774E-01 1.046187 
1 1 1   11   15   12 o   11.382   0.5239  132.780   11.807  126.137   17.734  138.068   15.823   11.107   0.7983   11.656   0.6787 -0.5489159 1.047856 
1 1 1   11   15   13 o   3.8495   1.3498   13.986   12.847   13.986   12.847   0.0000   0.0000   3.8495   1.3498  ?   ?       ?      ? 
1 1 1   11   15   14 o   6.7881   0.8348   52.272   10.519   30.255   15.338   71.823   14.453   5.2167   1.4283   8.3594   0.8645 -3.142790 1.669508 
1 1 1   11   15   15 o   5.2771   1.1193   28.332   12.530   36.847   20.328   23.115   15.912   5.8305   1.6622   4.7236   1.4994 1.106965 2.238588 
1 1 1   11   15   16 o   7.0372   0.9083   53.970   12.437   46.846   17.661   60.980   17.518   6.4751   1.4042   7.5992   1.1526 -1.124158 1.816684 
1 1 1   11   15   17 o   3.9789   1.1625   5.0644   14.678   25.607   25.488  -5.1297   17.955   4.8949   1.8697   3.0630   1.3820 1.831973 2.325006 
1 1 1   11   15   18 o   3.6823   1.1195   5.7848   14.514   6.6767   23.541   5.2378   18.435   3.8668   1.6689   3.4978   1.4926 0.3690424 2.238961 
1 1 1   11   15   19 o   4.4445   1.1982   21.013   14.335   18.418   25.300   22.240   17.397   4.4517   1.8109   4.4374   1.5694 0.1435947E-01 2.396370 
1 1 1   11   15   20 o   4.4301   1.2288   23.008   15.906   24.860   22.111   21.023   22.898   4.5234   1.7382   4.3369   1.7374 0.1865187 2.457586 
1 1 1   11   15   21 o   4.3224   1.2700   13.836   18.421  -2.6668   23.581   39.670   29.504   3.3993   1.5534   5.2454   2.0097 -1.846148 2.540022 
1 1 1   11   15   22 o   3.9187   1.1771   0.6644   15.837 -14.9279   19.152   34.374   28.160   2.7570   1.3054   5.0805   1.9591 -2.323596 2.354135 
1 1 1   11   16    0 o   3.9107   1.8929   23.300   17.266   23.300   17.266   0.0000   0.0000   3.9107   1.8929   3.9107   1.8929 -0.000000 0.000000 
1 1 1   11   16    1 o   11.077   0.7059  129.020   14.953  111.200   23.997  140.332   19.118   10.394   1.1544   11.761   0.8128 -1.367168 1.411806 
1 1 1   11   16    2 o   11.432   0.4962  130.338   10.536  136.966   18.989  127.390   12.663   11.616   0.8174   11.247   0.5630 0.3696404 0.9924845 
1 1 1   11   16    3 o   16.668   0.4914  281.143   16.372  272.892   23.272  289.229   23.037   16.422   0.7085   16.914   0.6810 -0.4919739 0.9827532 
1 1 1   11   16    4 o   17.643   0.5334  315.291   18.359  317.073   29.421  314.155   23.495   17.658   0.8331   17.629   0.6664 0.2854538E-01 1.066802 
1 1 1   11   16    5 o   11.932   0.5898  143.194   13.089  148.800   23.452  140.658   15.775   12.066   0.9718   11.798   0.6685 0.2673683 1.179568 
1 1 1   11   16    6 o   6.9320   0.6434   48.811   8.8615   56.629   12.820   41.658   12.262   7.4693   0.8582   6.3947   0.9588 1.074669 1.286772 
1 1 1   11   16    7 o   4.3634   0.8379   20.122   8.1588   8.5072   11.910   30.391   11.199   3.3659   1.2799   5.3610   1.0818 -1.995074 1.675834 
1 1 1   11   16    8 o   13.889   0.4543  195.715   12.614  188.907   17.595  202.915   18.094   13.640   0.6450   14.138   0.6399 -0.4983692 0.9085453 
1 1 1   11   16    9 o   9.0004   0.5526   85.174   9.5181   69.855   14.990   95.523   12.321   8.2750   0.9057   9.7258   0.6334 -1.450788 1.105232 
1 1 1   11   16   10 o   4.8765   1.3058   25.784   12.989   25.784   12.989   0.0000   0.0000   4.8765   1.3058  ?   ?       ?      ? 
1 1 1   11   16   11 o   8.0540   0.7527   67.336   11.788   67.918   15.065   66.417   18.931   8.1326   0.9262   7.9754   1.1868 0.1571774 1.505459 
1 1 1   11   16   12 o   13.850   0.5759  196.173   15.882  181.128   22.913  210.087   22.035   13.322   0.8600   14.377   0.7663 -1.055392 1.151865 
1 1 1   11   16   13 o   5.3831   1.0935   32.742   11.374   26.700   24.018   34.489   12.914   5.1194   1.8405   5.6468   1.1814 -0.5273666 2.187065 
1 1 1   11   16   14 o   5.6703   1.0429   33.747   12.333   21.302   16.634   48.941   18.380   4.5999   1.5382   6.7407   1.4087 -2.140822 2.085829 
1 1 1   11   16   15 o   6.5196   1.0786   49.525   14.949   24.563   21.976   71.023   20.394   4.8708   1.7593   8.1683   1.2484 -3.297479 2.157204 
1 1 1   11   16   16 f   5.3637   1.2851   33.986   16.467   36.882   21.825   30.159   25.090   5.5622   1.7550   5.1651   1.8776 0.3970857 2.570129 
1 1 1   11   16   17 o   4.3183   1.1239   19.175   12.765   14.525   17.018   25.156   19.302   3.9420   1.5221   4.6947   1.6539 -0.7526731 2.247744 
1 1 1   11   16   18 o   6.2730   1.0266   38.792   15.091   93.010   24.801   6.9193   19.016   8.9779   1.3813   3.5681   1.5191 5.409742 2.053152 
1 1 1   11   16   19 o   5.8844   1.3961   47.573   18.814   45.900   34.710   48.269   22.388   5.6740   2.1783   6.0948   1.7467 -0.4208136 2.792154 
1 1 1   11   16   20 o   4.1377   1.2898   5.4625   20.147   30.400   33.830  -8.2416   25.079   4.9253   2.0574   3.3500   1.5561 1.575331 2.579631 
1 1 1   11   16   21 o   4.6584   1.3079   21.533   19.891  -2.9000   27.202   49.612   29.161   3.5786   1.6475   5.7382   2.0317 -2.159609 2.615719 
1 1 1   11   17    0 o   23.082   0.9100  539.900   41.862  539.900   41.862   0.0000   0.0000   23.082   0.9100   23.082   0.9100 -0.000000 0.000000 
1 1 1   11   17    1 o   17.648   0.6002  321.045   20.724  345.516   27.323  287.900   31.800   18.483   0.7391   16.812   0.9458 1.671419 1.200330 
1 1 1   11   17    2 o   21.599   0.6142  462.246   20.434  491.451   48.565  455.964   22.525   21.903   1.1086   21.294   0.5289 0.6090183 1.228319 
1 1 1   11   17    3 o   7.6007   0.7690   48.781   10.293   38.992   11.659   83.370   21.916   6.1936   0.9412   9.0078   1.2165 -2.814127 1.538082 
1 1 1   11   17    4 o   24.345   0.6631  588.008   26.344  629.398   58.107  577.299   29.556   24.753   1.1737   23.937   0.6174 0.8160992 1.326184 
1 1 1   11   17    5 f   6.2028   0.7809   40.998   9.3485   46.155   12.799   35.100   13.687   6.7063   0.9543   5.6993   1.2363 1.006982 1.561751 
1 1 1   11   17    6 o   19.942   0.4890  407.839   19.320  374.227   28.573  436.150   26.223   19.151   0.7460   20.733   0.6324 -1.582191 0.9779842 
1 1 1   11   17    7 f   6.4585   0.8070   45.047   9.9033   52.613   13.278   35.562   14.867   7.1803   0.9246   5.7367   1.3229 1.443546 1.613947 
1 1 1   11   17    8 o   5.0729   1.1584   23.944   14.273   43.000   21.652   9.3000   18.981   6.2154   1.6950   3.9303   1.5793 2.285079 2.316715 
1 1 1   11   17    9 f   14.414   0.4828  213.078   13.730  225.127   18.323  197.652   20.733   14.905   0.6147   13.923   0.7446 0.9819813 0.9655204 
1 1 1   11   17   10 o   16.985   0.5172  292.104   17.568  295.860   24.900  288.380   24.791   17.094   0.7283   16.875   0.7345 0.2192783 1.034399 
1 1 1   11   17   11 o   10.585   0.6068  114.566   12.817  125.844   18.727  104.627   17.580   11.077   0.8453   10.093   0.8709 0.9846268 1.213672 
1 1 1   11   17   12 o   6.9060   0.7311   49.030   9.9807   47.623   15.184   50.101   13.244   6.8049   1.1156   7.0071   0.9450 -0.2022429 1.462105 
1 1 1   11   17   13 o   3.8915   1.1632   1.1672   13.930   15.552   27.261  -3.9160   16.206   4.7402   1.8969   3.0428   1.3469 1.697436 2.326429 
1 1 1   11   17   14 o   5.5077   1.2314   36.428   16.419   2.5592   33.457   47.173   18.844   4.5090   1.9675   6.5064   1.4814 -1.997376 2.462787 
1 1 1   11   17   15 o   6.0368   1.0030   41.952   11.806   39.209   15.553   45.681   18.135   5.8337   1.3584   6.2399   1.4762 -0.4062052 2.006071 
1 1 1   11   17   16 o   4.6946   1.1551   24.647   13.536   32.836   19.666   17.277   18.658   5.2161   1.6681   4.1731   1.5983 1.043067 2.310244 
1 1 1   11   17   17 f   3.7709   1.1103   10.590   14.234  -5.1283   25.463   17.734   17.166   3.4914   1.6024   4.0504   1.5374 -0.5590293 2.220647 
1 1 1   11   17   18 o   5.7028   1.5675   40.114   18.431   0.0000   0.0000   40.114   18.431  ?   ?    5.7028   1.5675      ?      ? 
1 1 1   11   17   19 o   5.0437   1.2209   30.747   15.044   47.231   23.626   19.507   19.510   5.8930   1.8208   4.1944   1.6269 1.698599 2.441728 
1 1 1   11   17   20 o   4.8474   1.1559   31.141   13.290   28.614   18.380   33.910   19.238   4.6722   1.6159   5.0226   1.6532 -0.3504691 2.311774 
1 1 1   11   18    0 o   11.134   0.9446  128.323   19.577  115.800   24.319  151.385   33.001   10.429   1.2082   11.839   1.4524 -0.000000 0.000000 
1 1 1   11   18    1 o   7.4663   0.8584   66.678   10.479   75.265   12.398   45.200   19.607   8.5959   0.7211   6.3368   1.5580 2.259113 1.716794 
1 1 1   11   18    2 o   10.300   0.5599  107.972   11.168  108.889   18.248  107.423   14.121   10.310   0.8849   10.290   0.6862 0.2075672E-01 1.119811 
1 1 1   11   18    3 o   8.5035   0.6448   76.040   10.545   83.897   13.658   64.441   16.594   9.0926   0.7510   7.9144   1.0483 1.178209 1.289584 
1 1 1   11   18    4 o   7.2766   0.6655   54.866   9.4008   50.314   14.853   57.908   12.142   7.0009   1.0608   7.5524   0.8039 -0.5514593 1.330986 
1 1 1   11   18    5 o   5.8802   0.8728   37.136   9.9483   31.508   13.884   43.074   14.262   5.3957   1.3016   6.3647   1.1633 -0.9689646 1.745648 
1 1 1   11   18    6 f   6.6746   0.6871   46.066   9.1245   50.305   12.746   41.609   13.068   7.0028   0.9101   6.3465   1.0296 0.6562896 1.374116 
1 1 1   11   18    7 o   4.0489   0.9553   16.326   8.8163   18.968   14.628   14.819   11.049   4.2919   1.4425   3.8060   1.2529 0.4858439 1.910590 
1 1 1   11   18    8 o   4.2832   0.9915   17.062   10.496   6.3102   14.636   28.448   15.061   3.4351   1.3845   5.1314   1.4196 -1.696300 1.982957 
1 1 1   11   18    9 o   4.8160   0.9210   24.315   10.085   8.8150   14.135   40.388   14.394   3.5220   1.3796   6.1100   1.2206 -2.587965 1.842058 
1 1 1   11   18   10 f   9.4420   0.6485   91.611   12.240   90.993   17.016   92.274   17.620   9.4127   0.9039   9.4713   0.9302 -0.5864143E-01 1.297038 
1 1 1   11   18   11 o   3.6620   1.1322  -0.6808   14.693   5.3097   16.915 -19.0954   29.656   3.5871   1.4724   3.7369   1.7203 -0.1498363 2.264395 
1 1 1   11   18   12 o   3.7812   0.9977   10.684   10.514   20.611   15.746   2.6960   14.124   4.4310   1.4965   3.1314   1.3200 1.299566 1.995467 
1 1 1   11   18   13 o   4.1070   1.1863   9.0926   15.307   6.5000   23.884   10.900   19.941   4.1327   1.7277   4.0814   1.6260 0.5128860E-01 2.372504 
1 1 1   11   18   14 o   6.0260   1.8280   47.148   23.952   0.0000   0.0000   47.148   23.952  ?   ?    6.0260   1.8280      ?      ? 
1 1 1   11   18   15 o   8.3500   1.1087   75.980   18.515   0.0000   0.0000   75.980   18.515  ?   ?    8.3500   1.1087      ?      ? 
1 1 1   11   18   16 o   4.5748   1.1090   23.156   15.060   41.084   18.547 -11.5439   25.804   5.7766   1.5661   3.3731   1.5707 2.403458 2.218047 
1 1 1   11   18   17 o   5.5157   1.3185   34.966   19.152   10.267   25.634   66.174   28.815   4.0580   1.7465   6.9734   1.9759 -2.915367 2.637097 
1 1 1   11   18   18 o   5.3367   1.1271   37.158   13.330   28.093   20.495   43.803   17.548   4.7229   1.6999   5.9505   1.4805 -1.227538 2.254271 
1 1 1   11   18   19 o   4.9012   1.3732   34.575   19.551   7.6775   51.483   39.108   21.134   4.4937   2.1313   5.3086   1.7321 -0.8149028 2.746375 
1 1 1   11   18   20 o   5.0383   1.2330   34.050   17.613   47.284   20.390  -4.8528   34.959   6.0989   1.6373   3.9776   1.8440 2.121307 2.466000 
1 1 1   11   19    0 o   11.125   0.9380  125.991   19.205  112.500   23.439  153.550   33.501   10.304   1.1771   11.945   1.4607 -0.000000 0.000000 
1 1 1   11   19    1 o   8.6826   0.6822   79.862   11.427  100.414   15.875   57.761   16.462   9.9152   0.8005   7.4499   1.1049 2.465339 1.364409 
1 1 1   11   19    2 o   10.485   0.6039  117.381   12.060  149.717   16.546   80.734   17.615   12.138   0.6816   8.8331   0.9971 3.304688 1.207814 
1 1 1   11   19    3 f   4.6489   1.6914   21.100   20.365   0.0000   0.0000   21.100   20.365  ?   ?    4.6489   1.6914      ?      ? 
1 1 1   11   19    4 o   9.3013   0.5436   88.231   10.041   75.503   14.057  101.492   14.348   8.6044   0.8169   9.9982   0.7175 -1.393777 1.087264 
1 1 1   11   19    5 o   8.2067   0.7081   69.457   10.472   39.341   13.946  108.387   15.856   6.0744   1.1905   10.339   0.7668 -4.264589 1.416112 
1 1 1   11   19    6 o   18.559   0.5888  361.326   19.284  328.000   36.397  374.332   22.738   17.862   1.0189   19.257   0.5904 -1.395329 1.177555 
1 1 1   11   19    7 o   12.133   0.5725  153.620   13.228  140.498   21.838  161.225   16.624   11.668   0.9358   12.597   0.6598 -0.9298201 1.145060 
1 1 1   11   19    8 o   13.503   0.6267  187.238   16.729  152.776   23.284  224.012   24.052   12.189   0.9551   14.817   0.8117 -2.627408 1.253410 
1 1 1   11   19    9 o   9.2773   0.6802   87.594   12.327   87.491   19.642   87.660   15.834   9.2555   1.0611   9.2991   0.8514 -0.4360008E-01 1.360445 
1 1 1   11   19   10 o   5.4503   1.3991   32.690   15.329   32.690   15.329   0.0000   0.0000   5.4503   1.3991  ?   ?       ?      ? 
1 1 1   11   19   11 o   5.0949   1.1520   28.383   13.333   24.233   18.589   32.780   19.134   4.7834   1.6260   5.4065   1.6324 -0.6230111 2.304050 
1 1 1   11   19   12 o   5.6645   1.1146   37.818   13.321   44.436   16.774   26.517   21.919   6.3300   1.3651   4.9990   1.7624 1.330978 2.229234 
1 1 1   11   19   13 o   4.5820   1.2070   23.039   15.166   30.888   16.497 -19.7844   38.533   5.1475   1.5064   4.0165   1.8862 1.131009 2.413932 
1 1 1   11   19   14 o   3.9880   1.1127   16.056   13.430   21.831   16.541   4.8854   23.006   4.3023   1.5294   3.6736   1.6164 0.6286502 2.225309 
1 1 1   11   19   15 o   4.2887   1.1777   18.215   14.471   17.604   20.505   18.821   20.425   4.2561   1.6632   4.3213   1.6679 -0.6516743E-01 2.355391 
1 1 1   11   19   16 o   4.3076   1.2224   19.427   16.147   14.011   25.254   23.173   21.000   4.1477   1.7576   4.4675   1.6993 -0.3198042 2.444769 
1 1 1   11   19   17 o   5.1458   1.2262   36.037   15.606   42.597   18.920   22.072   27.606   5.7809   1.5877   4.5106   1.8692 1.270310 2.452487 
1 1 1   11   19   18 o   7.4367   1.7264   85.517   31.452   38.778   38.524  178.945   54.467   5.0663   2.1596   9.8071   2.6941 -4.740789 3.452889 
1 1 1   11   19   19 o   4.9147   1.4033   28.344   21.280   38.300   31.993   20.445   28.498   5.3150   2.0773   4.5143   1.8872 0.8006883 2.806571 
1 1 1   11   20    0 o   38.565   1.1818  1430.39   60.715  1387.90   64.738  1740.73  174.948   37.008   0.8757   40.121   2.1953 -0.000000 0.000000 
1 1 1   11   20    1 o   15.385   0.6428  244.644   19.428  253.641   25.502  232.200   29.992   15.766   0.8088   15.005   0.9994 0.7601423 1.285651 
1 1 1   11   20    2 o   26.156   0.4773  691.616   22.389  701.711   42.470  687.731   26.347   26.200   0.8105   26.112   0.5045 0.8784103E-01 0.9546692 
1 1 1   11   20    3 o   29.625   0.4742  911.495   25.097  847.494   46.794  937.341   29.736   28.766   0.8133   30.484   0.4877 -1.717621 0.9483718 
1 1 1   11   20    4 o   10.603   0.5894  116.660   12.151  109.292   19.235  121.554   15.676   10.286   0.9350   10.919   0.7178 -0.6336441 1.178780 
1 1 1   11   20    5 o   9.1475   0.8597   93.858   14.056   70.200   22.937  108.086   17.787   8.0128   1.4860   10.282   0.8650 -2.269449 1.719409 
1 1 1   11   20    6 o   11.291   0.6435  121.641   12.621  145.900   26.135  114.264   14.413   11.941   1.0944   10.642   0.6772 1.298552 1.286961 
1 1 1   11   20    7 o   20.482   0.5067  429.205   19.484  408.869   33.565  439.540   23.928   20.072   0.8361   20.893   0.5726 -0.8204880 1.013410 
1 1 1   11   20    8 f   6.3083   0.8240   45.751   9.6247   29.984   15.149   56.424   12.464   5.1996   1.4177   7.4171   0.8402 -2.217549 1.647985 
1 1 1   11   20    9 o   7.1243   0.7585   54.326   10.363   46.752   15.291   60.761   14.094   6.5731   1.2076   7.6755   0.9181 -1.102417 1.516988 
1 1 1   11   20   10 o   6.8115   1.1058   52.162   14.855   41.558   21.338   62.134   20.692   6.0790   1.6926   7.5440   1.4236 -1.465043 2.211679 
1 1 1   11   20   11 o   5.3547   1.6109   35.007   18.659   0.0000   0.0000   35.007   18.659  ?   ?    5.3547   1.6109      ?      ? 
1 1 1   11   20   12 o   5.9344   1.4015   29.712   17.658   14.073   19.930   86.815   38.082   4.0355   1.6194   7.8333   2.2878 -3.797777 2.802918 
1 1 1   11   20   13 o   3.9076   1.1336   10.831   13.191   28.300   24.308   3.5391   15.705   4.6856   1.8164   3.1296   1.3569 1.555984 2.267268 
1 1 1   11   20   14 o   8.1550   1.1262   79.349   17.576   72.585   27.526   84.005   22.838   7.6162   1.8299   8.6938   1.3134 -1.077582 2.252467 
1 1 1   11   20   15 o   5.2992   1.1144   36.390   14.218   54.494   19.540   16.022   20.726   6.5914   1.5141   4.0071   1.6356 2.584317 2.228809 
1 1 1   11   20   16 o   3.3500   1.0880  -8.2090   15.598   10.600   27.020 -17.6100   19.102   4.0289   1.7627   2.6711   1.2757 1.357800 2.175905 
1 1 1   11   20   17 o   4.6928   1.1619   0.9619   17.090 -36.1342   21.078   72.138   29.197   2.4159   1.1937   6.9698   1.9938 -4.553889 2.323869 
1 1 1   11   20   18 o   6.3066   1.0875   51.481   14.895   27.799   22.434   70.151   19.920   4.7554   1.7675   7.8578   1.2675 -3.102334 2.175003 
1 1 1   11   21    1 o   3.5586   1.5232   0.5906   19.305   0.5906   19.305   0.0000   0.0000   3.5586   1.5232  ?   ?       ?      ? 
1 1 1   11   21    3 o   18.318   0.6774  343.949   23.773  337.695   39.542  347.489   29.751   18.131   1.0904   18.505   0.8039 -0.3733120 1.354723 
1 1 1   11   21    4 o   9.3257   0.5895   88.731   10.983   94.343   15.646   83.281   15.420   9.6209   0.8131   9.0306   0.8538 0.5903692 1.179012 
1 1 1   11   21    5 o   28.781   1.0457  888.484   33.652  908.407  112.231  886.515   35.275   27.995   2.0045   29.567   0.5965 -1.571672 2.091344 
1 1 1   11   21    6 f   6.9080   0.7463   47.757   9.8170   65.800   16.156   37.197   12.361   7.9429   1.0170   5.8731   1.0925 2.069841 1.492624 
1 1 1   11   21    7 o   16.024   0.7213  260.359   23.116   0.0000   0.0000  260.359   23.116  ?   ?    16.024   0.7213      ?      ? 
1 1 1   11   21    8 o   5.4570   1.1671   35.104   15.861   52.000   20.030   6.7000   25.970   6.7582   1.5189   4.1558   1.7724 2.602359 2.334176 
1 1 1   11   21    9 o   6.2171   1.0442   45.235   12.637   43.324   16.444   47.991   19.748   6.1125   1.3780   6.3216   1.5693 -0.2091165 2.088434 
1 1 1   11   21   10 o   3.9254   1.0998   13.291   12.629   13.299   16.179   13.280   20.206   3.8261   1.4822   4.0247   1.6251 -0.1985519 2.199540 
1 1 1   11   21   11 o   4.2866   1.2426   18.307   17.302   7.7000   23.441   31.000   25.643   3.7441   1.6399   4.8291   1.8674 -1.084952 2.485248 
1 1 1   11   21   12 f   3.5519   1.0950   2.2289   14.119  -0.7506   17.726   7.4000   23.352   3.1949   1.4117   3.9089   1.6742 -0.7140024 2.189962 
1 1 1   11   21   13 f   8.2984   0.9766   79.349   15.222   78.352   19.199   81.036   24.976   8.4365   1.1379   8.1602   1.5875 0.2763538 1.953197 
1 1 1   11   21   14 o   4.0174   1.1848   14.138   15.044   11.871   18.349   18.788   26.276   3.7181   1.5307   4.3167   1.8090 -0.5986216 2.369697 
1 1 1   11   21   15 o   5.4828   1.5239   37.207   19.273   30.485   20.959   74.019   49.049   4.8011   1.7200   6.1645   2.5161 -1.363393 3.047858 
1 1 1   11   21   16 o   4.6518   1.1821   23.249   16.662  -5.3224   24.575   47.556   22.667   3.3884   1.5621   5.9153   1.7747 -2.526817 2.364268 
1 1 1   11   22    0 o   13.782   0.9827  195.500   26.770  195.500   26.770   0.0000   0.0000   13.782   0.9827   13.782   0.9827 -0.000000 0.000000 
1 1 1   11   22    1 o   8.6603   0.9563   83.190   14.682   88.986   17.921   71.361   25.603   9.3083   0.9626   8.0124   1.6526 1.295837 1.912515 
1 1 1   11   22    2 o   8.5534   0.7184   75.132   12.282   72.491   17.005   78.011   17.758   8.3973   1.0126   8.7095   1.0195 -0.3122034 1.436862 
1 1 1   11   22    3 f   14.337   0.5773  211.124   16.235  220.112   21.271  198.583   25.127   14.734   0.7218   13.941   0.9012 0.7925892 1.154641 
1 1 1   11   22    4 o   3.2210   1.4201  -2.9000   17.841   0.0000   0.0000  -2.9000   17.841  ?   ?    3.2210   1.4201      ?      ? 
1 1 1   11   22    5 o   4.6404   1.1611   20.604   14.792   3.3000   20.579   39.100   21.276   3.6003   1.5571   5.6806   1.7228 -2.080320 2.322161 
1 1 1   11   22    6 o   5.9998   1.2893   41.225   15.010   0.0000   0.0000   41.225   15.010  ?   ?    5.9998   1.2893      ?      ? 
1 1 1   11   22    7 o   8.0310   0.9083   78.229   12.743   94.994   16.112   50.224   20.824   9.5545   0.8432   6.5076   1.6091 3.046953 1.816596 
1 1 1   11   22    8 o   8.4429   0.7396   78.373   12.218   62.529   17.570   93.207   17.000   7.5233   1.1677   9.3625   0.9079 -1.839217 1.479155 
1 1 1   11   22    9 o   7.6100   0.7254   63.136   10.961   72.749   16.723   55.895   14.513   8.1066   1.0315   7.1133   1.0201 0.9932861 1.450705 
1 1 1   11   22   10 o   5.5358   1.2479   33.426   15.596   20.379   19.409   57.200   26.201   4.3840   1.6412   6.6877   1.8804 -2.303679 2.495824 
1 1 1   11   22   11 o   4.9044   1.1806   27.722   14.249   39.957   21.167   17.582   19.270   5.6355   1.7204   4.1733   1.6174 1.462229 2.361290 
1 1 1   11   22   12 o   5.2152   1.0712   36.534   13.918   53.614   17.892   10.366   22.147   6.6358   1.3926   3.7946   1.6280 2.841234 2.142328 
1 1 1   11   22   13 o   6.8151   1.5119   66.235   20.570   62.357   23.050   81.401   45.584   6.9293   1.6805   6.7008   2.5138 0.2285681 3.023785 
1 1 1   11   22   14 o   4.2776   1.1917   22.525   15.068   27.235   17.480   8.9000   29.728   4.5791   1.5763   3.9761   1.7877 0.6029525 2.383362 
1 1 1   11   22   15 o   4.4975   1.1202   16.213   13.499  -0.3598   16.773   46.673   22.740   3.0692   1.3639   5.9257   1.7775 -2.856455 2.240419 
1 1 1   11   23    1 o   3.3628   1.4729   0.3000   18.909   0.3000   18.909   0.0000   0.0000   3.3628   1.4729  ?   ?       ?      ? 
1 1 1   11   23    2 o   6.7762   1.6596   54.900   22.313   0.0000   0.0000   54.900   22.313  ?   ?    6.7762   1.6596      ?      ? 
1 1 1   11   23    3 o   5.2287   1.1477   31.441   13.188   40.600   20.610   25.090   17.162   5.7802   1.6816   4.6771   1.5624 1.103113 2.295412 
1 1 1   11   23    4 o   9.8932   0.7140  104.550   13.692  102.569   17.320  107.852   22.359   9.8524   0.8790   9.9341   1.1254 -0.8168221E-01 1.427964 
1 1 1   11   23    5 o   6.1101   1.2482   48.567   15.097   51.774   29.185   47.396   17.640   5.9828   2.0373   6.2374   1.4428 -0.2545962 2.496463 
1 1 1   11   23    6 o   8.2002   0.8535   76.887   13.979   80.960   20.431   73.302   19.167   8.3954   1.2168   8.0050   1.1972 0.3903341 1.707021 
1 1 1   11   23    7 o   3.5335   1.0965   3.7212   13.910   7.8203   16.033  -8.7602   27.976   3.4614   1.4286   3.6055   1.6638 -0.1440845 2.192965 
1 1 1   11   23    8 o   6.6204   1.7758   54.600   23.999   54.600   23.999   0.0000   0.0000   6.6204   1.7758  ?   ?       ?      ? 
1 1 1   11   23    9 o   3.6521   1.1230   3.5573   14.860  -2.7658   18.730   14.300   24.414   3.1439   1.4157   4.1602   1.7436 -1.016265 2.245942 
1 1 1   11   23   10 o   5.0717   1.2412   33.347   14.491   31.291   17.239   38.300   26.754   4.9383   1.5600   5.2051   1.9311 -0.2668576 2.482438 
1 1 1   11   23   11 o   5.2346   1.3252   35.825   17.898   50.061   26.842   24.429   24.017   5.9293   1.9529   4.5398   1.7920 1.389539 2.650482 
1 1 1   11   23   12 o   4.0915   1.2064   16.611   17.556 -13.6817   34.442   27.244   20.405   3.6193   1.7242   4.5636   1.6878 -0.9443164 2.412780 
1 1 1   11   23   13 f   4.9599   1.4231   30.447   19.109   30.804   20.822   28.545   48.105   4.8797   1.7180   5.0401   2.2693 -0.1604433 2.846236 
1 1 1   11   24    1 o   4.4399   1.4984   22.774   15.786   22.774   15.786   0.0000   0.0000   4.4399   1.4984  ?   ?       ?      ? 
1 1 1   11   24    2 o   7.8322   0.9281   69.277   13.757   68.500   22.052   69.772   17.602   7.6313   1.4983   8.0332   1.0956 -0.4018774 1.856151 
1 1 1   11   24    3 o   5.0759   1.2088   31.603   15.412   14.371   26.664   40.249   18.887   4.3656   1.8253   5.7862   1.5852 -1.420587 2.417583 
1 1 1   11   24    4 o   3.7527   1.0355   10.792   11.968   20.423   16.133  -0.9916   17.845   4.3068   1.5125   3.1986   1.4147 1.108237 2.071035 
1 1 1   11   24    5 f   11.559   0.6387  138.260   14.601  168.214   22.618  116.860   19.117   12.614   0.8965   10.505   0.9099 2.108860 1.277393 
1 1 1   11   24    6 o   4.8881   1.2202   28.771   14.621   38.000   23.452   22.902   18.701   5.3590   1.8263   4.4172   1.6187 0.9418411 2.440407 
1 1 1   11   24    7 o   6.4118   1.0387   50.129   12.759   46.280   16.214   56.390   20.676   6.1873   1.3483   6.6363   1.5804 -0.4490290 2.077430 
1 1 1   11   24    8 f   3.8680   1.1111   12.389   14.572   23.202   18.012  -8.1000   24.793   4.3944   1.5919   3.3417   1.5505 1.052664 2.222227 
1 1 1   11   24    9 o   4.4566   1.1660   24.540   14.742   8.9000   24.636   33.264   18.399   3.8520   1.6843   5.0612   1.6130 -1.209214 2.332075 
1 1 1   11   24   10 o   4.9823   1.4312   25.808   17.996   16.258   19.933   67.916   41.855   3.9358   1.6050   6.0288   2.3702 -2.093009 2.862460 
1 1 1   11   24   11 f   5.7804   1.8294   45.834   23.699   0.0000   0.0000   45.834   23.699  ?   ?    5.7804   1.8294      ?      ? 
1 1 1   11   24   12 f   5.3393   1.2818   34.194   15.510   26.532   18.777   50.647   27.517   4.6576   1.6320   6.0210   1.9770 -1.363373 2.563562 
1 1 1   11   25    1 o   3.8907   1.6191   13.700   20.838   0.0000   0.0000   13.700   20.838  ?   ?    3.8907   1.6191      ?      ? 
1 1 1   11   25    2 o   11.168   0.6131  134.282   13.636  141.913   18.867  125.935   19.732   11.544   0.8172   10.792   0.9142 0.7517395 1.226192 
1 1 1   11   25    3 o   9.4185   0.7452   99.185   13.680   90.206   21.140  105.655   17.944   8.9310   1.1835   9.9061   0.9057 -0.9751072 1.490330 
1 1 1   11   25    4 o   11.158   1.0568  152.301   17.553  141.443   38.398  155.169   19.736   10.219   1.9498   12.096   0.8158 -1.876892 2.113617 
1 1 1   11   25    5 o   12.009   0.6597  158.849   15.345  140.411   23.907  171.769   20.012   11.273   1.0604   12.744   0.7851 -1.471898 1.319423 
1 1 1   11   25    6 o   9.7341   0.9963  121.031   16.712   88.521   27.960  139.101   20.846   8.1451   1.7672   11.323   0.9205 -3.177971 1.992541 
1 1 1   11   25    7 o   4.8304   1.2625   32.258   17.657   44.578   22.455   12.300   28.579   5.6148   1.7811   4.0460   1.7899 1.568821 2.525075 
1 1 1   11   25    8 o   4.5331   1.1617   25.826   15.250   3.4000   25.673   38.055   18.957   3.6909   1.6602   5.3753   1.6253 -1.684377 2.323310 
1 1 1   11   25    9 o   5.1870   1.2525   34.449   15.808   25.998   21.532   44.327   23.281   4.6263   1.7292   5.7478   1.8125 -1.121516 2.505069 
1 1 1   11   26    2 o   12.598   0.7114  175.192   17.884  161.045   24.450  191.468   26.226   12.043   1.0152   13.154   0.9969 -1.111686 1.422779 
1 1 1   11   26    3 o   8.5774   1.2045   91.978   14.095  102.072   37.744   90.342   15.195   7.9706   2.2624   9.1842   0.8272 -1.213587 2.408915 
1 1 1   11   26    4 o   14.778   0.5534  228.991   15.153  237.120   27.185  225.327   18.252   14.813   0.9176   14.743   0.6190 0.7035923E-01 1.106851 
1 1 1   11   26    5 o   7.9630   0.8001   70.647   12.729   70.791   17.629   70.490   18.397   7.9918   1.1030   7.9342   1.1594 0.5757618E-01 1.600203 
1 1 1   11   26    6 o   9.5576   0.7187  100.118   13.439   77.340   18.844  123.694   19.171   8.3521   1.1281   10.763   0.8906 -2.411091 1.437304 
1 1 1   12    0    0 f   10.442   1.5189  116.049   29.764  116.049   29.764   0.0000   0.0000   10.442   1.5189   10.442   1.5189 -0.000000 0.000000 
1 1 1   12    0    1 f   12.649   0.8592  162.520   21.505  162.520   21.505   0.0000   0.0000   12.649   0.8592   12.649   0.8592 -0.000000 0.000000 
1 1 1   12    0    2 o   2.0665   0.8723   4.1766   6.5647   6.8901   8.6507   0.4921   10.080   2.2621   1.2686   1.8708   1.1976 -0.000000 0.000000 
1 1 1   12    0    3 o   11.161   0.6274  127.290   13.792  122.023   19.428  132.639   19.581   10.919   0.9039   11.402   0.8703 -0.000000 0.000000 
1 1 1   12    0    4 o   18.164   0.7800  335.527   28.080  346.200   39.569  324.700   39.855   18.465   1.0799   17.864   1.1258 -0.000000 0.000000 
1 1 1   12    0    5 o   11.855   0.6596  142.332   15.108  150.000   24.121  137.382   19.380   12.097   1.0134   11.613   0.8447 -0.000000 0.000000 
1 1 1   12    0    6 o   2.1563   0.9658   1.4328   9.1012   4.5000   12.142  -2.5000   13.749   2.2848   1.3968   2.0277   1.3343 -0.000000 0.000000 
1 1 1   12    0    7 f   7.4900   0.8557   56.508   11.186   48.839   13.440   73.800   20.180   6.7232   1.0840   8.2567   1.3242 -0.000000 0.000000 
1 1 1   12    0    8 o   14.940   0.5965  225.792   17.669  213.955   24.260  239.164   25.786   14.520   0.8419   15.359   0.8453 -0.000000 0.000000 
1 1 1   12    0    9 o   2.4244   1.0529   5.0036   9.8442   6.2000   14.340   3.9372   13.538   2.5181   1.5293   2.3308   1.4476 -0.000000 0.000000 
1 1 1   12    0   10 o   6.5112   1.0796   48.631   11.400   47.331   13.740   51.500   20.419   6.5654   1.1526   6.4570   1.8258 -0.000000 0.000000 
1 1 1   12    0   11 o   2.3431   0.9732   4.7223   8.2085  -1.9008   11.395   11.866   11.834   1.8462   1.2148   2.8401   1.5207 -0.000000 0.000000 
1 1 1   12    0   12 o   2.9222   1.1826   11.511   10.670   11.000   17.782   11.799   13.337   2.9774   1.7536   2.8670   1.5871 -0.000000 0.000000 
1 1 1   12    0   13 f   1.8493   1.2367  -4.1925   12.634   0.0000   0.0000  -4.1925   12.634   1.8493   1.2367   1.8493   1.2367 -0.000000 0.000000 
1 1 1   12    0   14 f   3.0895   1.3401   2.6485   16.573 -11.7000   21.663   22.900   25.736   2.2610   1.5427   3.9180   2.1918 -0.000000 0.000000 
1 1 1   12    0   15 o   3.7498   1.2879   21.400   11.374   22.818   15.438   19.718   16.820   3.9000   1.7991   3.5996   1.8434 -0.000000 0.000000 
1 1 1   12    0   16 o   2.7053   1.1641   3.5185   13.618   15.567   16.068 -27.2000   25.657   3.2448   1.7608   2.1659   1.5233 -0.000000 0.000000 
1 1 1   12    0   17 o   3.9519   1.5678   21.666   18.987   13.400   25.702   31.596   28.170   3.4205   2.0623   4.4832   2.3620 -0.000000 0.000000 
1 1 1   12    0   18 o   5.4222   2.2479   43.100   24.253   0.0000   0.0000   43.100   24.253   5.4222   2.2479   5.4222   2.2479 -0.000000 0.000000 
1 1 1   12    0   19 o   5.2066   2.0164   38.267   19.959   38.267   19.959   0.0000   0.0000   5.2066   2.0164   5.2066   2.0164 -0.000000 0.000000 
1 1 1   12    0   20 o   3.6349   1.4997   17.466   17.753   24.300   28.261   13.011   22.817   4.0078   2.2747   3.2620   1.9549 -0.000000 0.000000 
1 1 1   12    0   21 o   3.8039   1.6137   14.497   22.865   32.383   33.618  -0.9000   31.190   4.5175   2.5130   3.0902   2.0250 -0.000000 0.000000 
1 1 1   12    0   22 o   4.8091   1.3735   37.117   17.769   55.068   21.386  -2.9000   31.931   6.5847   1.8742   3.0335   2.0084 -0.000000 0.000000 
1 1 1   12    0   23 o   4.4858   1.5326   32.198   17.309   17.506   23.153   50.810   26.060   3.3607   1.9908   5.6109   2.3308 -0.000000 0.000000 
1 1 1   12    0   24 o   2.7391   1.3134 -10.3303   21.794 -22.4000   31.459   0.8067   30.220   2.4928   1.7386   2.9854   1.9690 -0.000000 0.000000 
1 1 1   12    0   25 o   3.5699   1.6301   15.056   24.445   22.737   47.110   12.226   28.596   3.9254   2.5418   3.2144   2.0417 -0.000000 0.000000 
1 1 1   12    0   26 o   5.2820   1.7004   48.983   25.746   85.100   34.889   5.8000   38.149   7.2965   2.6154   3.2675   2.1738 -0.000000 0.000000 
1 1 1   12    1    0 o   16.108   1.0992  263.944   35.034  263.944   35.034   0.0000   0.0000   16.108   1.0992   16.108   1.0992 -0.000000 0.000000 
1 1 1   12    1    1 o   14.475   0.5656  208.911   16.230  200.380   21.393  220.479   24.912   14.132   0.7569   14.818   0.8406 -0.6860905 1.131152 
1 1 1   12    1    2 o   12.395   0.6585  154.923   16.142  151.489   24.595  157.521   21.395   12.268   1.0024   12.521   0.8544 -0.2529640 1.317094 
1 1 1   12    1    3 o   13.127   0.4689  173.019   12.303  169.755   17.597  176.140   17.206   13.005   0.6766   13.249   0.6493 -0.2442503 0.9377356 
1 1 1   12    1    4 o   8.8423   0.4829   78.638   8.5236   83.769   12.013   73.436   12.096   9.1346   0.6576   8.5501   0.7073 0.5845127 0.9657698 
1 1 1   12    1    5 o   19.342   0.5351  376.365   20.575  380.213   27.700  371.629   30.729   19.458   0.7118   19.226   0.7992 0.2315273 1.070201 
1 1 1   12    1    6 o   4.3775   0.6131   19.438   5.2523   15.054   7.0872   24.780   7.8229   3.7909   0.9395   4.9641   0.7879 -1.173243 1.226192 
1 1 1   12    1    7 o   4.7448   0.7219   23.702   6.6453   25.181   9.2373   22.115   9.5671   4.9070   0.9756   4.5827   1.0642 0.3242998 1.443743 
1 1 1   12    1    8 o   4.1832   0.6889   19.308   6.3309   5.4356   9.6429   29.818   8.3932   2.9281   1.1415   5.4383   0.7717 -2.510239 1.377898 
1 1 1   12    1    9 f   6.0382   0.5777   37.019   6.9223   37.686   9.2814   36.182   10.392   6.1048   0.7602   5.9716   0.8701 0.1332555 1.155383 
1 1 1   12    1   10 o   5.6127   0.6784   32.542   7.4605   31.792   10.566   33.288   10.535   5.5039   0.9966   5.7214   0.9207 -0.2175016 1.356767 
1 1 1   12    1   11 o   3.4425   0.9420   9.0208   8.5967  -2.7560   18.930   12.081   9.6491   3.3724   1.4755   3.5126   1.1715 -0.1402297 1.884026 
1 1 1   12    1   12 o   4.7272   0.8915   21.321   8.9572   10.885   11.409   38.085   14.461   3.5022   1.2672   5.9522   1.2543 -2.449961 1.783043 
1 1 1   12    1   13 o   5.2816   1.0486   29.514   10.686   29.514   10.686   0.0000   0.0000   5.2816   1.0486  ?   ?       ?      ? 
1 1 1   12    1   14 f   3.7644   0.9150   13.727   8.3827   16.032   11.721   11.314   11.994   3.9600   1.2898   3.5687   1.2981 0.3912480 1.829901 
1 1 1   12    1   15 f   4.0130   0.9371   16.421   9.2441   22.393   11.265   4.1098   16.175   4.5779   1.2115   3.4482   1.4300 1.129676 1.874199 
1 1 1   12    1   16 o   4.2877   1.0356   17.820   10.494   20.118   16.643   16.304   13.520   4.5013   1.5385   4.0741   1.3867 0.4271479 2.071193 
1 1 1   12    1   17 o   4.1650   1.0693   14.171   11.578   23.804   18.182   7.6000   15.016   4.7981   1.6082   3.5320   1.4097 1.266145 2.138608 
1 1 1   12    1   18 o   4.4263   1.0011   17.298   9.6903   11.183   11.718   30.525   17.235   3.5485   1.2842   5.3042   1.5362 -1.755650 2.002281 
1 1 1   12    1   19 o   4.7369   1.1606   21.926   13.110   23.980   21.346   20.683   16.612   4.9367   1.7393   4.5370   1.5371 0.3997283 2.321186 
1 1 1   12    1   20 f   5.2394   1.2607   29.404   15.518   27.200   25.844   30.647   19.405   5.2036   1.9035   5.2752   1.6534 -0.7164145E-01 2.521359 
1 1 1   12    1   21 o   5.6695   1.3041   35.049   16.694   30.756   21.522   41.535   26.453   5.3029   1.7488   6.0360   1.9351 -0.7331886 2.608215 
1 1 1   12    1   22 o   4.3485   1.1933   14.555   14.497   25.667   24.052   8.2152   18.168   4.9660   1.8332   3.7310   1.5281 1.234945 2.386568 
1 1 1   12    1   23 f   4.4443   1.1564   12.509   14.859  -6.9386   18.673   46.075   24.533   2.9938   1.3733   5.8948   1.8608 -2.901036 2.312701 
1 1 1   12    1   24 o   4.5878   1.6941   23.293   20.543   0.0000   0.0000   23.293   20.543  ?   ?    4.5878   1.6941      ?      ? 
1 1 1   12    1   25 o   5.9380   1.3127   48.702   17.557   41.091   25.370   55.696   24.322   5.4565   1.8978   6.4196   1.8141 -0.9631128 2.625362 
1 1 1   12    1   26 o   3.9180   1.2194   5.5851   19.480   21.155   26.218 -13.6035   29.106   4.4060   1.8233   3.4300   1.6195 0.9760315 2.438753 
1 1 1   12    2    0 o   32.762   2.3518  1107.82  152.271   0.0000   0.0000  1107.82  152.271   32.762   2.3518   32.762   2.3518 -0.000000 0.000000 
1 1 1   12    2    1 o   11.683   0.9849  138.180   23.002  132.191   32.229  144.396   32.838   11.424   1.4106   11.943   1.3748 -0.5195742 1.969740 
1 1 1   12    2    2 f   18.616   0.6569  348.681   23.297  349.000   39.484  348.510   28.856   18.604   1.0611   18.627   0.7746 -0.2281380E-01 1.313767 
1 1 1   12    2    3 o   9.7873   0.4573   95.562   8.9194  103.136   13.317   89.401   12.011   10.136   0.6569   9.4383   0.6363 0.6979618 0.9145616 
1 1 1   12    2    4 o   25.074   0.5690  633.146   28.115  627.336   43.537  637.302   36.822   24.963   0.8720   25.185   0.7310 -0.2226105 1.137915 
1 1 1   12    2    5 f   8.7707   0.4714   77.418   8.1244   78.347   10.585   76.087   12.674   8.8380   0.5988   8.7033   0.7281 0.1346855 0.9427472 
1 1 1   12    2    6 o   16.992   0.4644  290.620   15.712  280.740   23.090  299.141   21.443   16.718   0.6906   17.265   0.6210 -0.5464649 0.9287051 
1 1 1   12    2    7 o   18.120   0.4783  330.954   17.283  317.165   25.065  343.452   23.863   17.755   0.7059   18.485   0.6455 -0.7303753 0.9565024 
1 1 1   12    2    8 o   4.2587   0.7807   19.587   7.1953   8.9816   10.732   28.245   9.6974   3.3190   1.2247   5.1983   0.9684 -1.879385 1.561304 
1 1 1   12    2    9 o   12.236   0.4419  150.271   10.778  156.496   16.034  145.140   14.557   12.463   0.6432   12.008   0.6062 0.4557190 0.8838423 
1 1 1   12    2   10 o   5.9701   0.6364   37.946   7.1540   43.483   9.5086   30.723   10.860   6.5532   0.7255   5.3870   1.0457 1.166172 1.272716 
1 1 1   12    2   11 f   2.9927   0.7662   6.8590   6.1324   11.782   8.8846   2.3794   8.4750   3.4432   1.1230   2.5423   1.0427 0.9009142 1.532459 
1 1 1   12    2   12 o   9.4623   0.5454   90.571   10.301   94.824   15.155   86.919   14.045   9.6659   0.7839   9.2586   0.7585 0.4073296 1.090800 
1 1 1   12    2   13 o   6.4595   0.6317   42.508   8.1491   41.306   11.729   43.630   11.331   6.3676   0.9210   6.5514   0.8648 -0.1837950 1.263328 
1 1 1   12    2   14 o   3.5794   0.9246   11.341   8.7653   3.8996   14.973   15.221   10.812   3.3085   1.3742   3.8504   1.2374 -0.5419385 1.849252 
1 1 1   12    2   15 f   4.9115   0.8649   25.852   8.5000   22.375   11.969   29.390   12.073   4.5791   1.2650   5.2439   1.1797 -0.6648612 1.729731 
1 1 1   12    2   16 o   3.9739   1.0532   4.5256   10.909   29.200   21.360  -4.1816   12.689   5.2875   1.7421   2.6603   1.1840 2.627244 2.106324 
1 1 1   12    2   17 o   3.7704   1.1183   2.6035   12.799   15.453   24.813  -2.0548   14.940   4.5577   1.8144   2.9831   1.3078 1.574613 2.236589 
1 1 1   12    2   18 f   3.6823   0.9804   10.396   10.092   15.946   13.997   4.3855   14.566   4.0585   1.4098   3.3061   1.3628 0.7523875 1.960751 
1 1 1   12    2   19 o   6.9482   1.0352   58.860   14.634   20.339   23.037   84.918   18.947   4.7970   1.7895   9.0994   1.0411 -4.302439 2.070332 
1 1 1   12    2   20 o   4.5797   1.1697   20.075   14.076   9.7984   22.846   26.362   17.870   4.1962   1.7155   4.9633   1.5904 -0.7670856 2.339319 
1 1 1   12    2   21 o   6.0253   1.1829   47.252   14.944   7.4807   36.778   55.118   16.355   4.8032   2.0795   7.2474   1.1284 -2.444175 2.365891 
1 1 1   12    2   22 o   5.1808   1.2662   31.664   16.007   20.000   29.285   36.634   19.115   4.7852   1.9477   5.5764   1.6186 -0.7912102 2.532468 
1 1 1   12    2   23 o   3.7050   1.1213  -3.1774   15.562 -22.1896   19.813   27.436   25.142   2.6404   1.2710   4.7696   1.8478 -2.129195 2.242696 
1 1 1   12    2   24 o   3.9167   1.1487   10.589   14.804   14.448   21.281   6.9695   20.608   4.1119   1.6652   3.7214   1.5828 0.3905263 2.297378 
1 1 1   12    2   25 f   4.0492   1.2540   10.053   19.411   13.574   27.610   6.6112   27.294   4.1769   1.8050   3.9215   1.7413 0.2553763 2.508060 
1 1 1   12    2   26 f   3.2106   1.0355  -3.7315   14.650  -0.5477   19.054  -8.3352   22.912   3.2102   1.4381   3.2111   1.4901 -0.8397102E-03 2.070938 
1 1 1   12    3    1 o   8.9390   0.9083   85.330   15.048   96.500   19.480   68.802   23.695   9.7841   0.9955   8.0938   1.5196 1.690361 1.816653 
1 1 1   12    3    2 o   7.5140   0.8299   59.389   10.112   60.524   11.568   55.711   20.825   7.7607   0.7453   7.2673   1.4830 0.4933653 1.659747 
1 1 1   12    3    3 o   11.844   0.5330  142.593   12.346  132.686   19.224  149.548   16.108   11.483   0.8371   12.205   0.6599 -0.7223549 1.065906 
1 1 1   12    3    4 o   5.7320   0.6041   33.984   6.6297   40.719   9.3026   27.032   9.4509   6.3668   0.7306   5.0972   0.9623 1.269570 1.208230 
1 1 1   12    3    5 f   9.9530   0.5085  100.541   10.015  110.535   13.694   89.050   14.683   10.494   0.6525   9.4118   0.7800 1.082413 1.016937 
1 1 1   12    3    6 o   9.2087   0.5533   83.817   9.8696   91.328   16.408   79.558   12.354   9.5201   0.8618   8.8974   0.6943 0.6227198 1.106639 
1 1 1   12    3    7 o   15.993   0.4133  256.792   13.218  249.788   18.485  264.120   18.907   15.770   0.5861   16.216   0.5830 -0.4464979 0.8266701 
1 1 1   12    3    8 o   10.208   0.4789  105.011   9.7753  101.802   13.752  108.288   13.897   10.049   0.6842   10.366   0.6703 -0.3168716 0.9578570 
1 1 1   12    3    9 f   8.6404   0.5022   76.819   8.4974   87.767   11.510   63.702   12.598   9.3398   0.6162   7.9410   0.7932 1.398740 1.004426 
1 1 1   12    3   10 o   10.185   0.4864  106.970   9.7029  117.394   12.917   93.473   14.699   10.780   0.5991   9.5889   0.7664 1.191418 0.9728143 
1 1 1   12    3   11 f   3.0208   0.8418   5.1645   7.6774   9.0821   10.316   0.3000   11.495   3.2783   1.2021   2.7632   1.1788 0.5150971 1.683646 
1 1 1   12    3   12 o   5.0150   1.0076   25.913   9.6435   28.840   19.070   24.908   11.178   5.2088   1.6402   4.8213   1.1709 0.3875327 2.015242 
1 1 1   12    3   13 o   4.4460   0.9238   21.357   8.6113   23.515   10.523   16.983   14.984   4.6915   1.1340   4.2004   1.4586 0.4910378 1.847579 
1 1 1   12    3   14 o   7.9100   0.5679   63.980   8.9338   57.659   12.830   69.929   12.447   7.5202   0.8530   8.2999   0.7499 -0.7797170 1.135762 
1 1 1   12    3   15 o   4.4131   0.8392   11.963   9.7353   43.647   15.428  -8.9983   12.549   6.3957   1.2510   2.4304   1.1189 3.965290 1.678378 
1 1 1   12    3   16 o   4.2631   1.0465   17.535   10.969   20.427   14.473   13.632   16.814   4.4573   1.4316   4.0690   1.5267 0.3882113 2.092919 
1 1 1   12    3   17 o   3.2339   0.9508   1.5038   10.143   11.515   16.393  -4.7066   12.911   3.8354   1.4903   2.6324   1.1813 1.202928 1.901673 
1 1 1   12    3   18 f   4.3175   1.2380   9.1791   16.889   0.1493   22.688   20.400   25.291   3.7704   1.6328   4.8646   1.8614 -1.094228 2.476055 
1 1 1   12    3   19 o   6.7795   1.5674   50.428   20.828   50.428   20.828   0.0000   0.0000   6.7795   1.5674  ?   ?       ?      ? 
1 1 1   12    3   20 f   4.4578   1.2259   10.978   15.020   27.500   26.736   3.3585   18.155   5.3435   1.9389   3.5721   1.5007 1.771465 2.451788 
1 1 1   12    3   21 f   3.7484   1.6274   1.5892   22.655   1.5892   22.655   0.0000   0.0000   3.7484   1.6274  ?   ?       ?      ? 
1 1 1   12    3   22 o   4.6648   1.2475   24.591   15.521   28.185   18.025   14.285   30.525   4.8608   1.6003   4.4688   1.9141 0.3920054 2.494905 
1 1 1   12    3   23 o   4.8589   1.0269   16.240   16.038   64.139   22.277 -35.2981   23.108   7.1084   1.6050   2.6094   1.2816 4.499017 2.053870 
1 1 1   12    3   24 f   5.1294   1.2746   32.650   16.438   37.579   21.676   25.980   25.216   5.4671   1.7516   4.7917   1.8521 0.6754751 2.549181 
1 1 1   12    3   25 o   5.4117   1.4128   32.308   20.605   10.696   25.368   74.214   35.325   3.9708   1.7231   6.8526   2.2395 -2.881781 2.825649 
1 1 1   12    3   26 o   4.3840   1.1669   21.486   15.171   3.8099   23.880   33.448   19.644   3.6728   1.6299   5.0953   1.6703 -1.422555 2.333738 
1 1 1   12    4    0 o   9.0014   1.5248   88.390   25.086   88.390   25.086   0.0000   0.0000   9.0014   1.5248   9.0014   1.5248 -0.000000 0.000000 
1 1 1   12    4    1 o   19.441   0.7236  387.160   26.377  398.445   32.399  364.979   45.424   19.901   0.8140   18.981   1.1965 0.9198494 1.447150 
1 1 1   12    4    2 o   17.672   0.5539  313.835   19.567  326.808   27.994  301.442   27.361   18.030   0.7763   17.314   0.7901 0.7154884 1.107705 
1 1 1   12    4    3 o   21.057   0.5349  447.300   21.995  437.222   34.917  453.929   28.319   20.848   0.8374   21.266   0.6658 -0.4176559 1.069869 
1 1 1   12    4    4 o   20.565   0.5469  425.040   22.347  424.586   29.948  425.611   33.570   20.559   0.7283   20.572   0.8159 -0.1296043E-01 1.093704 
1 1 1   12    4    5 o   25.665   0.5714  661.173   29.295  696.023   42.747  630.313   40.226   26.300   0.8127   25.030   0.8036 1.270504 1.142869 
1 1 1   12    4    6 f   16.621   0.5369  275.427   16.910  269.704   20.721  286.836   29.259   16.383   0.6324   16.859   0.8678 -0.4762077 1.073762 
1 1 1   12    4    7 o   11.607   0.4978  134.190   11.451  146.244   17.675  125.471   15.032   12.048   0.7335   11.166   0.6731 0.8819494 0.9955418 
1 1 1   12    4    8 o   11.176   0.4407  126.069   9.8331  119.445   14.062  132.406   13.755   10.885   0.6459   11.467   0.5998 -0.5817423 0.8814633 
1 1 1   12    4    9 o   9.9211   0.5417   99.583   10.274   98.831   17.241   99.997   12.794   9.8774   0.8728   9.9649   0.6420 -0.8749485E-01 1.083447 
1 1 1   12    4   10 o   5.5918   0.9270   37.082   8.8014   40.276   9.8112   23.918   19.919   6.3004   0.7786   4.8833   1.6825 1.417050 1.853976 
1 1 1   12    4   11 o   4.6833   0.8414   22.624   7.6075   27.027   12.982   20.321   9.3883   5.0047   1.2891   4.3619   1.0815 0.6428447 1.682712 
1 1 1   12    4   12 o   5.1478   0.9119   28.912   9.3170   25.455   14.578   31.299   12.114   4.8781   1.4128   5.4175   1.1534 -0.5394263 1.823844 
1 1 1   12    4   13 o   6.3719   0.7272   41.687   8.7331   60.095   13.213   27.407   11.637   7.6860   0.8595   5.0579   1.1732 2.628064 1.454351 
1 1 1   12    4   14 o   3.8222   0.9802   12.738   9.4910   11.205   12.191   15.097   15.122   3.5847   1.3080   4.0596   1.4603 -0.4749298 1.960425 
1 1 1   12    4   15 o   5.3532   0.9922   28.128   10.887   17.446   13.734   46.191   17.859   4.1759   1.3977   6.5305   1.4087 -2.354619 1.984449 
1 1 1   12    4   16 o   4.3452   1.4346   18.926   14.482   18.926   14.482   0.0000   0.0000   4.3452   1.4346  ?   ?       ?      ? 
1 1 1   12    4   17 o   5.2129   1.1433   18.858   12.882   55.900   25.592   6.2880   14.908   6.9953   1.8140   3.4304   1.3921 3.564905 2.286598 
1 1 1   12    4   18 o   3.9007   1.0898   10.485   12.782   3.3226   19.694   15.698   16.802   3.6526   1.5502   4.1489   1.5321 -0.4962738 2.179534 
1 1 1   12    4   19 o   3.8316   1.0776   9.6161   11.941   9.4482   14.813   9.9276   20.179   3.6291   1.4149   4.0342   1.6258 -0.4050806 2.155198 
1 1 1   12    4   20 o   4.0772   1.0422   11.251   11.975  -2.5680   16.671   25.984   17.213   3.1717   1.3862   4.9827   1.5565 -1.811062 2.084333 
1 1 1   12    4   21 o   4.2678   1.0329   16.634   13.245 -22.9185   24.732   32.540   15.684   3.1507   1.4893   5.3848   1.4316 -2.234080 2.065809 
1 1 1   12    4   22 o   3.9631   1.1790   10.186   15.937   6.8179   22.930   13.333   22.166   3.8390   1.6520   4.0871   1.6825 -0.2480505 2.357961 
1 1 1   12    4   23 f   4.6433   1.2304   27.756   18.930   43.529   20.976 -41.4389   43.934   5.6779   1.7080   3.6088   1.7714 2.069088 2.460750 
1 1 1   12    4   24 o   4.2531   1.2166   17.140   15.777   13.329   20.373   22.849   24.935   3.9450   1.6172   4.5613   1.8179 -0.6162643 2.433129 
1 1 1   12    4   25 o   4.3382   1.1510   22.052   13.479   28.530   20.483   17.104   17.902   4.7022   1.6985   3.9742   1.5537 0.7279522 2.301945 
1 1 1   12    4   26 o   3.8043   1.1982   3.6721   18.551   9.7020   24.306  -4.7415   28.712   3.9309   1.6962   3.6776   1.6929 0.2533135 2.396450 
1 1 1   12    5    0 o   13.041   1.5207  178.453   38.256   0.0000   0.0000  178.453   38.256   13.041   1.5207   13.041   1.5207 -0.000000 0.000000 
1 1 1   12    5    1 o   4.7347   0.9616   22.458   10.081   33.269   14.523   12.402   14.006   5.6168   1.3159   3.8526   1.4025 1.764214 1.923147 
1 1 1   12    5    2 o   11.103   0.5549  124.359   12.214  120.368   18.371  127.521   16.351   10.939   0.8397   11.267   0.7256 -0.3287840 1.109769 
1 1 1   12    5    3 f   17.845   0.5407  309.591   18.087  349.881   32.558  291.607   21.752   18.643   0.8732   17.046   0.6380 1.596994 1.081451 
1 1 1   12    5    4 o   7.0705   0.6170   49.735   8.5303   53.227   13.775   47.563   10.864   7.2648   0.9480   6.8763   0.7900 0.3885174 1.234037 
1 1 1   12    5    5 o   15.944   0.5083  256.304   16.101  260.695   21.656  250.878   24.074   16.103   0.6724   15.785   0.7626 0.3180332 1.016680 
1 1 1   12    5    6 o   12.731   0.4589  162.879   11.478  163.604   18.019  162.385   14.889   12.749   0.7067   12.714   0.5855 0.3449821E-01 0.9177446 
1 1 1   12    5    7 f   6.2062   0.6507   38.949   7.9949   40.198   12.291   38.032   10.526   6.2862   0.9776   6.1263   0.8591 0.1598678 1.301459 
1 1 1   12    5    8 f   15.407   0.5972  234.958   16.651  252.400   31.558  228.228   19.602   15.759   1.0013   15.055   0.6510 0.7033510 1.194321 
1 1 1   12    5    9 o   11.417   0.4524  130.570   10.216  139.399   15.856  124.303   13.359   11.738   0.6754   11.097   0.6019 0.6403713 0.9047180 
1 1 1   12    5   10 o   9.2310   0.5157   87.857   9.2490   94.912   12.052   77.750   14.426   9.7044   0.6210   8.7576   0.8236 0.9468508 1.031471 
1 1 1   12    5   11 o   3.7327   0.8481   11.974   7.7591   23.117   11.770   3.4098   10.319   4.6393   1.2433   2.8261   1.1539 1.813224 1.696216 
1 1 1   12    5   12 o   3.2225   0.8664   7.6138   7.8021   4.6933   11.171   10.396   10.902   3.0116   1.2110   3.4334   1.2393 -0.4218347 1.732746 
1 1 1   12    5   13 o   4.5509   0.9510   22.113   9.2713   23.941   13.265   20.367   12.964   4.7133   1.3424   4.3886   1.3475 0.3246837 1.902057 
1 1 1   12    5   14 o   3.6852   1.0540   2.5601   12.183   17.800   20.010  -6.4169   15.358   4.5098   1.6707   2.8605   1.2856 1.649281 2.108060 
1 1 1   12    5   15 o   3.5862   0.9530   10.338   9.3614   13.393   12.266   6.0778   14.487   3.7669   1.3191   3.4055   1.3757 0.3613551 1.905928 
1 1 1   12    5   16 o   7.0843   1.1268   50.390   13.821   63.389   28.291   46.315   15.840   7.5625   1.8788   6.6062   1.2445 0.9562979 2.253641 
1 1 1   12    5   17 o   4.3936   0.9576   19.983   9.3054   24.214   13.604   16.262   12.757   4.7530   1.3614   4.0343   1.3471 0.7186470 1.915227 
1 1 1   12    5   18 o   4.6908   1.0283   25.885   12.465 -16.6000   27.411   36.960   13.995   3.5520   1.6418   5.8295   1.2386 -2.277481 2.056626 
1 1 1   12    5   19 o   5.9726   1.0362   40.470   12.501   49.781   17.116   29.825   18.300   6.7527   1.3147   5.1925   1.6021 1.560244 2.072476 
1 1 1   12    5   20 o   6.6552   1.2878   52.047   16.830   27.363   37.382   58.323   18.849   5.7898   2.2503   7.5206   1.2531 -1.730791 2.575660 
1 1 1   12    5   21 o   3.9863   1.2129  -2.2140   18.384 -20.0000   26.733   13.744   25.322   3.4358   1.5995   4.5367   1.8237 -1.100879 2.425760 
1 1 1   12    5   22 o   3.6965   1.1842 -10.0905   19.148   8.3000   28.676 -24.8899   25.724   4.2732   1.8431   3.1197   1.4873 1.153524 2.368348 
1 1 1   12    5   23 o   5.2611   1.4124   38.325   22.902  -1.8702   45.155   52.246   26.573   4.3927   2.0561   6.1295   1.9368 -1.736747 2.824703 
1 1 1   12    5   24 o   3.7687   1.1375   7.1451   15.506   21.297   23.163  -4.3482   20.874   4.3479   1.7454   3.1895   1.4590 1.158316 2.274937 
1 1 1   12    5   25 o   4.8319   1.4235   25.837   21.001   53.700   38.931   14.401   24.942   5.6305   2.2620   4.0332   1.7289 1.597302 2.847065 
1 1 1   12    6    0 o   4.0771   1.1398   21.816   10.531   36.800   15.497   8.9571   14.356   5.4339   1.6357   2.7202   1.5879 -0.000000 0.000000 
1 1 1   12    6    1 o   21.809   0.8496  478.750   37.057  478.750   37.057   0.0000   0.0000   21.809   0.8496  ?   ?       ?      ? 
1 1 1   12    6    2 o   5.0575   1.1481   26.905   11.348   0.0000   0.0000   26.905   11.348  ?   ?    5.0575   1.1481      ?      ? 
1 1 1   12    6    3 o   28.058   0.6489  795.266   36.134  785.970   54.414  802.599   48.329   27.895   0.9753   28.221   0.8563 -0.3258591 1.297881 
1 1 1   12    6    4 o   9.5434   0.5301   90.460   9.9297   98.018   15.883   85.610   12.723   9.8611   0.8053   9.2257   0.6895 0.6354923 1.060176 
1 1 1   12    6    5 f   9.9223   0.5335  100.101   10.484   90.190   15.424  108.614   14.295   9.4553   0.8156   10.389   0.6880 -0.9340019 1.067019 
1 1 1   12    6    6 o   10.578   0.6322  115.260   11.263  109.900   23.114  116.929   12.898   10.375   1.1139   10.781   0.5982 -0.4054270 1.264345 
1 1 1   12    6    7 o   9.0001   0.5029   83.115   8.8885   71.848   13.295   92.221   11.952   8.4300   0.7886   9.5701   0.6245 -1.140161 1.005867 
1 1 1   12    6    8 f   5.8639   0.8229   36.622   9.4191   50.424   13.453   23.350   13.192   7.0385   0.9557   4.6894   1.3398 2.349104 1.645724 
1 1 1   12    6    9 o   10.870   0.4859  119.629   10.542  127.754   14.848  111.373   14.968   11.247   0.6601   10.493   0.7133 0.7544155 0.9718224 
1 1 1   12    6   10 o   2.8396   0.8014   1.4589   7.2424   10.852   11.183  -5.3259   9.5048   3.4859   1.2556   2.1934   0.9960 1.292512 1.602712 
1 1 1   12    6   11 o   4.5972   0.8257   22.578   7.5460   22.561   9.9374   22.601   11.597   4.5985   1.0960   4.5959   1.2352 0.2539635E-02 1.651332 
1 1 1   12    6   12 o   5.1324   1.1508   26.813   12.782   31.900   21.721   24.118   15.810   5.4778   1.7533   4.7869   1.4911 0.6908751 2.301605 
1 1 1   12    6   13 o   5.4445   0.9398   30.157   10.088   43.965   16.413   21.773   12.789   6.3749   1.3303   4.5141   1.3279 1.860872 1.879633 
1 1 1   12    6   14 o   4.0667   0.9510   16.621   8.9773   17.857   11.828   14.941   13.788   4.1500   1.2893   3.9834   1.3983 0.1665795 1.901973 
1 1 1   12    6   15 o   4.0665   0.8906   14.683   9.5198   29.616   12.989  -2.6485   13.993   5.2500   1.2542   2.8831   1.2648 2.366876 1.781227 
1 1 1   12    6   16 o   4.2948   1.1221   16.901   12.462   15.968   20.659   17.435   15.624   4.3714   1.6800   4.2183   1.4878 0.1531014 2.244118 
1 1 1   12    6   17 o   2.8147   1.2926 -10.8103   16.603 -10.8103   16.603   0.0000   0.0000   2.8147   1.2926  ?   ?       ?      ? 
1 1 1   12    6   18 o   4.9875   1.1471   22.360   13.412   40.630   21.810   11.248   17.009   6.0611   1.7196   3.9139   1.5188 2.147155 2.294297 
1 1 1   12    6   19 o   5.1437   1.1108   28.977   12.462   33.322   18.587   25.429   16.796   5.4508   1.6001   4.8366   1.5411 0.6141763 2.221541 
1 1 1   12    6   20 o   3.3958   1.0266   0.6836   12.534  -4.9915   18.117   5.8937   17.358   3.1756   1.4139   3.6160   1.4888 -0.4404755 2.053181 
1 1 1   12    6   21 o   3.6707   1.1073   0.1637   14.299  -6.8881   18.593   10.373   22.372   3.1446   1.4138   4.1968   1.7046 -1.052157 2.214592 
1 1 1   12    6   22 o   6.6754   1.0457   59.233   15.405   15.960   24.597   87.161   19.761   4.3534   1.7799   8.9973   1.0981 -4.643923 2.091431 
1 1 1   12    6   23 o   3.5489   1.2007 -11.2753   17.301  -7.5036   18.582 -35.8284   47.412   3.0081   1.3763   4.0896   1.9680 -1.081428 2.401463 
1 1 1   12    6   24 o   4.4687   1.3489   18.164   18.200   34.481   38.937   13.603   20.587   5.0535   2.1631   3.8840   1.6122 1.169463 2.697805 
1 1 1   12    6   25 o   4.3398   1.6792   23.465   20.745   23.465   20.745   0.0000   0.0000   4.3398   1.6792  ?   ?       ?      ? 
1 1 1   12    7    0 o   4.3645   1.8681   27.500   16.657   27.500   16.657   0.0000   0.0000   4.3645   1.8681   4.3645   1.8681 -0.000000 0.000000 
1 1 1   12    7    1 o   7.9855   0.6415   63.787   10.169   59.757   13.429   69.205   15.569   7.6955   0.8725   8.2755   0.9407 -0.5800014 1.283034 
1 1 1   12    7    2 o   6.2676   0.5474   39.574   6.8585   41.126   9.7572   38.058   9.6425   6.3897   0.7635   6.1455   0.7845 0.2442141 1.094720 
1 1 1   12    7    3 o   7.2889   0.5216   53.464   7.6011   51.711   10.585   55.330   10.923   7.1656   0.7386   7.4122   0.7368 -0.2466431 1.043245 
1 1 1   12    7    4 o   9.6404   0.5331   95.207   10.018  101.682   13.069   85.983   15.598   10.054   0.6499   9.2267   0.8453 0.8273649 1.066250 
1 1 1   12    7    5 o   8.2058   0.4817   67.589   7.8141   69.960   12.091   65.888   10.240   8.3240   0.7263   8.0875   0.6331 0.2365885 0.9634514 
1 1 1   12    7    6 o   4.5953   0.7161   22.397   6.4155   19.367   9.1371   25.344   9.0101   4.2756   1.0708   4.9151   0.9510 -0.6394768 1.432143 
1 1 1   12    7    7 o   3.8249   0.8214   14.259   6.7458   19.434   10.926   11.071   8.5755   4.2933   1.2168   3.3565   1.1037 0.9367909 1.642771 
1 1 1   12    7    8 o   10.316   0.4759  107.638   9.8094  101.203   13.684  114.440   14.069   9.9966   0.6844   10.635   0.6615 -0.6380749 0.9518330 
1 1 1   12    7    9 o   10.065   0.5355  101.784   10.719   95.542   14.270  109.867   16.238   9.7172   0.7342   10.412   0.7798 -0.6952343 1.071043 
1 1 1   12    7   10 f   11.452   0.4955  130.821   11.126  123.832   14.224  141.836   17.857   11.074   0.6422   11.829   0.7548 -0.7557659 0.9910343 
1 1 1   12    7   11 o   6.4707   0.6034   42.601   7.7463   49.732   11.130   35.901   10.788   7.0034   0.7946   5.9379   0.9084 1.065518 1.206894 
1 1 1   12    7   12 o   3.4638   0.9388   9.1034   9.1337   4.2814   14.865   12.028   11.577   3.3237   1.3740   3.6039   1.2797 -0.2802122 1.877621 
1 1 1   12    7   13 o   4.0541   1.0600   14.208   11.318   16.167   14.564   11.221   17.983   4.1172   1.4376   3.9910   1.5581 0.1261995 2.119960 
1 1 1   12    7   14 o   3.8395   1.4426   12.100   15.025   0.0000   0.0000   12.100   15.025  ?   ?    3.8395   1.4426      ?      ? 
1 1 1   12    7   15 o   5.9199   0.8977   38.596   10.265   44.777   13.153   28.968   16.417   6.6313   0.9917   5.2085   1.4966 1.422816 1.795371 
1 1 1   12    7   16 o   5.4019   1.2541   31.666   15.383   33.543   19.099   28.200   25.956   5.5095   1.6233   5.2943   1.9120 0.2151537 2.508216 
1 1 1   12    7   17 o   6.5143   0.9331   37.238   11.577   20.278   13.750   78.544   21.459   4.3789   1.3943   8.6496   1.2405 -4.270708 1.866190 
1 1 1   12    7   18 o   3.7982   1.1601   0.6850   15.951  -7.6775   26.288   5.5580   20.067   3.7755   1.6905   3.8208   1.5893 -0.4527736E-01 2.320268 
1 1 1   12    7   19 o   5.6865   1.2463   34.324   15.322   36.686   24.858   32.877   19.458   5.8525   1.8758   5.5205   1.6416 0.3320746 2.492665 
1 1 1   12    7   20 o   5.6958   1.2616   35.400   15.491   28.817   19.250   47.498   26.096   5.0772   1.6529   6.3145   1.9064 -1.237380 2.523158 
1 1 1   12    7   21 o   3.2300   1.4430  -2.6067   19.040  -2.6067   19.040   0.0000   0.0000   3.2300   1.4430  ?   ?       ?      ? 
1 1 1   12    7   22 o   4.8411   0.9891   28.157   13.516 -10.9476   22.304   50.851   16.991   3.1196   1.4552   6.5626   1.3399 -3.443019 1.978109 
1 1 1   12    7   23 o   4.6349   1.3619   12.325   22.738 -16.1000   32.678   39.005   31.659   3.7205   1.7439   5.5493   2.0923 -1.828860 2.723780 
1 1 1   12    7   24 o   5.5590   1.3531   42.510   18.944   28.592   26.858   56.289   26.725   4.7896   1.8937   6.3284   1.9334 -1.538784 2.706269 
1 1 1   12    7   25 o   3.1714   1.0273  -7.3246   15.598   7.3317   17.961 -52.3000   31.463   3.4597   1.4747   2.8832   1.4306 0.5765126 2.054592 
1 1 1   12    8    0 o   1.7325   0.7774   1.0161   5.8480   1.3910   8.0203   0.5906   8.5454   1.7351   1.0933   1.7299   1.1056 -0.000000 0.000000 
1 1 1   12    8    1 o   5.9670   0.8949   35.839   9.7499   32.580   11.709   43.211   17.609   5.5693   1.0902   6.3648   1.4194 -0.7955155 1.789773 
1 1 1   12    8    2 o   10.979   0.5254  121.994   11.457  125.789   15.468  117.382   17.053   11.175   0.6921   10.783   0.7907 0.3917418 1.050818 
1 1 1   12    8    3 o   7.2198   0.6194   55.707   8.0666   45.776   14.277   60.364   9.7767   6.6978   1.0658   7.7418   0.6314 -1.043940 1.238783 
1 1 1   12    8    4 o   3.3720   0.8277   8.8236   6.9315   16.831   11.207   3.8619   8.8213   4.0424   1.2548   2.7017   1.0798 1.340750 1.655432 
1 1 1   12    8    5 o   7.5413   0.4934   57.242   7.4278   58.527   10.889   56.123   10.158   7.6189   0.7146   7.4637   0.6805 0.1552272 0.9867698 
1 1 1   12    8    6 o   12.480   0.4784  157.728   11.896  149.092   17.277  165.515   16.405   12.148   0.7111   12.812   0.6402 -0.6639366 0.9568306 
1 1 1   12    8    7 o   10.492   0.4398  111.208   9.2271  112.413   13.143  110.037   12.957   10.548   0.6230   10.436   0.6208 0.1116638 0.8795031 
1 1 1   12    8    8 o   11.122   0.5486  124.006   11.812  130.313   19.515  120.359   14.839   11.327   0.8614   10.918   0.6796 0.4092321 1.097232 
1 1 1   12    8    9 o   9.0651   0.5310   83.391   9.5923   92.485   13.694   74.631   13.440   9.5563   0.7165   8.5739   0.7838 0.9824295 1.061942 
1 1 1   12    8   10 o   9.2977   0.7727   83.677   13.383  102.900   24.729   75.714   15.915   9.9752   1.2395   8.6202   0.9231 1.355003 1.545473 
1 1 1   12    8   11 o   6.1330   0.8719   30.063   9.6083   67.000   19.948   18.905   10.964   8.0407   1.2404   4.2254   1.2257 3.815297 1.743843 
1 1 1   12    8   12 o   3.7477   0.7864   13.521   7.3262   1.0854   10.729   24.386   10.028   2.7161   1.1480   4.7792   1.0752 -2.063171 1.572841 
1 1 1   12    8   13 f   5.5717   0.7801   31.379   8.5204   50.749   13.159   17.396   11.180   7.0561   0.9325   4.0873   1.2508 2.968840 1.560131 
1 1 1   12    8   14 o   3.4716   0.9896   6.0422   10.517   9.2355   15.998   3.6118   13.957   3.7286   1.4655   3.2147   1.3303 0.5138447 1.979276 
1 1 1   12    8   15 o   5.4421   1.0650   34.810   11.057   38.553   12.152   16.800   26.657   6.1256   0.9919   4.7585   1.8849 1.367132 2.129946 
1 1 1   12    8   16 o   4.6283   1.2095   10.200   12.071   4.1245   13.257   39.667   29.197   3.1749   1.3034   6.0816   2.0379 -2.906657 2.419071 
1 1 1   12    8   17 o   3.1547   0.9207   1.4442   9.8098   10.868   14.500  -6.5092   13.321   3.6967   1.4106   2.6127   1.1836 1.084023 1.841407 
1 1 1   12    8   18 o   4.4970   1.1212   20.432   12.572   22.495   17.823   18.389   17.737   4.6395   1.5920   4.3545   1.5794 0.2849941 2.242491 
1 1 1   12    8   19 o   4.6626   1.1790   20.330   13.957   23.068   18.683   16.873   20.993   4.8070   1.6301   4.5183   1.7037 0.2887387 2.357966 
1 1 1   12    8   20 o   5.7696   1.4416   32.870   16.730   32.777   44.017   32.885   18.087   6.0767   2.4174   5.4625   1.5713 0.6141639 2.883151 
1 1 1   12    8   21 o   4.5752   1.2129   17.748   15.027   36.993   24.946   6.7879   18.826   5.5106   1.8835   3.6397   1.5285 1.870941 2.425727 
1 1 1   12    8   22 o   2.8916   0.9892 -24.5373   17.139 -20.4474   21.811 -31.1396   27.712   2.8017   1.3447   2.9815   1.4512 -0.1798956 1.978481 
1 1 1   12    8   23 o   4.5839   1.3537   21.670   20.006   15.988   36.595   24.093   23.893   4.5900   2.0282   4.5777   1.7935 0.1227856E-01 2.707495 
1 1 1   12    8   24 f   4.3728   1.2794   13.965   17.740   42.738   30.960  -0.1019   21.647   5.3746   2.0588   3.3710   1.5196 2.003539 2.558845 
1 1 1   12    8   25 o   4.5013   1.1916   20.458   14.668   38.621   23.617   9.0511   18.716   5.3768   1.8327   3.6257   1.5234 1.751062 2.383215 
1 1 1   12    9    0 o   7.2367   1.7167   61.519   21.569   0.0000   0.0000   61.519   21.569   7.2367   1.7167   7.2367   1.7167 -0.000000 0.000000 
1 1 1   12    9    1 o   20.488   1.0169  432.028   39.294  448.445   68.388  423.936   48.009   20.652   1.6558   20.325   1.1810 0.3263760 2.033804 
1 1 1   12    9    2 o   10.109   0.6386  100.960   11.994  110.900   21.816   96.655   14.359   10.433   1.0456   9.7858   0.7337 0.6467743 1.277296 
1 1 1   12    9    3 o   6.5306   0.6297   43.319   8.0864   43.926   10.559   42.459   12.576   6.5939   0.8006   6.4673   0.9723 0.1266308 1.259485 
1 1 1   12    9    4 o   17.292   0.4938  300.566   16.988  311.645   25.556  291.795   22.739   17.571   0.7272   17.014   0.6682 0.5563717 0.9876336 
1 1 1   12    9    5 o   10.846   0.4932  119.254   10.655  119.704   14.446  118.716   15.781   10.875   0.6641   10.817   0.7294 0.5827904E-01 0.9864838 
1 1 1   12    9    6 o   10.728   0.4577  115.892   9.7485  118.154   14.762  114.142   12.982   10.815   0.6825   10.640   0.6100 0.1743765 0.9153880 
1 1 1   12    9    7 f   7.4752   0.5400   55.821   7.8588   53.341   9.9316   59.974   12.853   7.2658   0.6835   7.6846   0.8363 -0.4188480 1.080038 
1 1 1   12    9    8 o   10.758   0.5097  115.328   10.877  100.834   14.356  134.860   16.666   9.9781   0.7194   11.539   0.7222 -1.560771 1.019339 
1 1 1   12    9    9 o   6.5695   0.6775   46.441   8.1965   29.834   11.720   62.342   11.468   5.2899   1.1413   7.8492   0.7305 -2.559333 1.355034 
1 1 1   12    9   10 o   3.8854   0.9678   6.8100   8.4213   29.000   18.403   0.9325   9.4712   5.2121   1.6064   2.5587   1.0799 2.653356 1.935600 
1 1 1   12    9   11 o   4.0464   1.0797   12.832   9.8589   15.600   23.099   12.215   10.902   4.5144   1.7649   3.5784   1.2441 0.9359450 2.159319 
1 1 1   12    9   12 o   10.189   0.4788  105.137   9.7269  100.264   14.111  109.549   13.427   9.9590   0.7084   10.420   0.6443 -0.4606733 0.9575994 
1 1 1   12    9   13 o   6.9873   0.7707   50.147   10.323   65.401   15.568   38.176   13.791   7.9959   0.9735   5.9787   1.1951 2.017120 1.541428 
1 1 1   12    9   14 o   8.1337   0.7578   67.032   12.237   63.318   16.182   71.993   18.702   7.8797   1.0268   8.3876   1.1149 -0.5079622 1.515671 
1 1 1   12    9   15 o   4.5457   1.1770   18.183   12.936   16.344   15.297   22.800   24.240   4.1417   1.4709   4.9496   1.8377 -0.8079629 2.353931 
1 1 1   12    9   16 o   6.7812   1.1007   52.516   14.329   56.893   18.111   45.193   23.427   7.2569   1.2954   6.3056   1.7799 0.9513617 2.201330 
1 1 1   12    9   17 o   5.4954   0.9804   33.549   11.160   44.104   15.190   21.170   16.451   6.4255   1.2268   4.5654   1.5297 1.860080 1.960862 
1 1 1   12    9   18 o   4.5686   1.8173   14.600   24.877   0.0000   0.0000   14.600   24.877  ?   ?    4.5686   1.8173      ?      ? 
1 1 1   12    9   19 o   4.9222   1.1704   27.785   13.802  -3.0000   32.430   34.595   15.253   4.2602   1.8946   5.5841   1.3749 -1.323891 2.340894 
1 1 1   12    9   20 o   5.4666   1.3659   23.187   17.045   57.000   34.269   12.072   19.648   6.8658   2.2027   4.0673   1.6160 2.798504 2.731875 
1 1 1   12    9   21 o   4.8819   1.2365   28.571   15.996   12.370   28.343   36.144   19.378   4.3260   1.8484   5.4378   1.6430 -1.111803 2.473077 
1 1 1   12    9   22 f   4.2753   1.1275   14.723   15.247 -13.0522   23.811   34.028   19.850   3.2475   1.5111   5.3032   1.6738 -2.055712 2.254987 
1 1 1   12    9   23 o   3.7043   1.1524   7.0830   15.863   8.7720   19.201   3.4515   28.154   3.5908   1.5275   3.8178   1.7259 -0.2270212 2.304793 
1 1 1   12    9   24 o   3.5518   1.1153   3.4043   15.810   14.083   24.065  -4.7048   20.971   3.9665   1.6993   3.1370   1.4451 0.8295023 2.230639 
1 1 1   12   10    0 o   2.9989   1.5825   13.386   12.660   0.0000   0.0000   13.386   12.660   2.9989   1.5825   2.9989   1.5825 -0.000000 0.000000 
1 1 1   12   10    1 o   2.7130   0.7073   5.3358   5.0479   9.0043   8.0181   2.9271   6.4970   3.0959   1.0675   2.3302   0.9282 0.7657182 1.414561 
1 1 1   12   10    2 o   9.3429   0.7866   86.405   13.252   81.875   15.498   98.725   25.558   8.9629   0.8646   9.7229   1.3143 -0.7599649 1.573191 
1 1 1   12   10    3 o   9.3913   0.5036   88.314   9.3149   83.237   12.022   95.940   14.734   9.0669   0.6630   9.7158   0.7583 -0.6488123 1.007223 
1 1 1   12   10    4 f   15.363   0.5061  234.468   14.465  250.336   26.086  227.423   17.381   15.701   0.8307   15.024   0.5784 0.6768112 1.012255 
1 1 1   12   10    5 o   12.091   0.4239  147.277   10.238  156.799   14.575  138.001   14.385   12.479   0.5840   11.702   0.6146 0.7762327 0.8478325 
1 1 1   12   10    6 o   11.435   0.4306  132.252   9.8139  119.693   13.882  144.801   13.876   10.886   0.6376   11.984   0.5790 -1.097925 0.8612327 
1 1 1   12   10    7 o   5.6569   0.7896   35.638   8.5009   24.233   13.172   43.780   11.129   4.7528   1.3322   6.5609   0.8481 -1.808145 1.579216 
1 1 1   12   10    8 o   3.7640   0.7568   14.552   6.6848   4.0561   9.9005   23.346   9.0625   2.8325   1.1397   4.6955   0.9959 -1.863018 1.513519 
1 1 1   12   10    9 f   11.669   0.5737  136.928   13.279  148.118   20.398  128.696   17.494   12.072   0.8448   11.267   0.7764 0.8051538 1.147387 
1 1 1   12   10   10 o   14.945   0.5418  228.310   15.069  223.298   26.564  230.689   18.298   14.778   0.8988   15.111   0.6054 -0.3336487 1.083672 
1 1 1   12   10   11 o   11.862   0.9431  163.254   15.888  121.364   37.584  172.369   17.532   10.660   1.7629   13.065   0.6710 -2.404980 1.886276 
1 1 1   12   10   12 o   5.2932   1.0794   24.892   10.961   18.198   12.639   45.200   22.015   4.1979   1.3367   6.3885   1.6950 -2.190684 2.158706 
1 1 1   12   10   13 o   3.9791   1.0822   10.034   13.029  -6.0042   20.851   20.308   16.688   3.4205   1.5202   4.5377   1.5406 -1.117246 2.164401 
1 1 1   12   10   14 o   4.2961   1.0833   17.682   12.084   10.249   17.383   24.635   16.811   3.8234   1.5197   4.7688   1.5441 -0.9454246 2.166510 
1 1 1   12   10   15 o   6.4180   0.9821   44.732   12.263   38.313   17.171   51.413   17.518   5.9186   1.4598   6.9174   1.3143 -0.9988308 1.964243 
1 1 1   12   10   16 f   3.8620   1.0292   11.938   11.082   5.3913   16.791   16.991   14.752   3.5519   1.4635   4.1720   1.4474 -0.6200614 2.058361 
1 1 1   12   10   17 o   4.6234   1.1673   21.330   13.209   22.046   22.419   20.949   16.348   4.7654   1.7678   4.4814   1.5248 0.2839565 2.334541 
1 1 1   12   10   18 o   4.0562   1.0604   13.573   11.828   3.1597   18.959   20.208   15.134   3.6448   1.5325   4.4676   1.4661 -0.8228385 2.120833 
1 1 1   12   10   19 o   3.6996   1.2190 -15.6852   18.138 -10.1383   37.957 -17.3266   20.648   4.4214   2.0009   2.9779   1.3928 1.443470 2.437899 
1 1 1   12   10   20 o   4.4066   1.1251   20.053   14.443  -4.0732   24.252   33.311   17.978   3.5437   1.6019   5.2696   1.5804 -1.725847 2.250290 
1 1 1   12   10   21 o   4.4072   1.1556   24.204   13.846   28.944   17.445   16.134   22.762   4.7505   1.5748   4.0638   1.6917 0.6867113 2.311270 
1 1 1   12   10   22 o   4.0708   1.1131   2.8770   16.056   37.637   22.768 -31.5093   22.645   5.4468   1.7988   2.6947   1.3117 2.752116 2.226225 
1 1 1   12   10   23 o   4.2822   1.7250   19.740   22.710   19.740   22.710   0.0000   0.0000   4.2822   1.7250  ?   ?       ?      ? 
1 1 1   12   10   24 o   4.4575   1.4345   6.1643   21.016   48.723   50.866  -2.5965   23.078   5.5267   2.4183   3.3883   1.5438 2.138394 2.869090 
1 1 1   12   11    0 o   2.7267   1.3783   11.129   9.3318   11.129   9.3318   0.0000   0.0000   2.7267   1.3783   2.7267   1.3783 -0.000000 0.000000 
1 1 1   12   11    1 o   2.6734   1.1391   0.2953   10.711   0.2953   10.711   0.0000   0.0000   2.6734   1.1391  ?   ?       ?      ? 
1 1 1   12   11    2 o   4.0568   0.9218   14.815   7.1730   13.419   8.0055   20.500   16.154   3.5881   1.0492   4.5256   1.5159 -0.9374950 1.843548 
1 1 1   12   11    3 o   9.5231   0.5189   91.843   9.8763   88.383   13.989   95.282   13.945   9.3418   0.7488   9.7044   0.7185 -0.3625917 1.037725 
1 1 1   12   11    4 o   11.526   0.6558  140.193   13.918  148.386   16.994  123.500   24.257   12.107   0.7018   10.946   1.1080 1.160903 1.311603 
1 1 1   12   11    5 o   7.6801   0.5951   60.492   8.6244   61.564   10.631   58.428   14.750   7.8027   0.6812   7.5574   0.9758 0.2452779 1.190112 
1 1 1   12   11    6 o   10.026   0.6093  102.098   12.208   96.664   16.990  107.899   17.554   9.7488   0.8714   10.304   0.8518 -0.5548325 1.218578 
1 1 1   12   11    7 o   8.7879   0.5022   77.974   8.7156   78.805   13.459   77.374   11.437   8.8207   0.7629   8.7551   0.6532 0.6563473E-01 1.004355 
1 1 1   12   11    8 o   5.1658   0.8023   33.487   7.9988   12.726   14.521   42.531   9.5839   3.8523   1.4239   6.4793   0.7396 -2.627026 1.604553 
1 1 1   12   11    9 o   12.485   0.4644  158.276   11.532  164.165   15.695  151.366   17.002   12.747   0.6156   12.223   0.6955 0.5241537 0.9288113 
1 1 1   12   11   10 o   6.5773   0.7061   45.262   8.9424   37.834   12.817   52.306   12.482   5.9814   1.1124   7.1732   0.8701 -1.191763 1.412220 
1 1 1   12   11   11 f   9.3937   0.6694   90.883   11.502   92.028   13.790   88.267   20.851   9.5331   0.7233   9.2543   1.1266 0.2787971 1.338773 
1 1 1   12   11   12 o   9.8668   0.6284   99.264   12.021   97.554   19.458  100.319   15.287   9.7779   0.9950   9.9558   0.7678 -0.1779041 1.256797 
1 1 1   12   11   13 o   8.6788   0.6722   76.617   11.450   73.065   14.693   82.110   18.271   8.4456   0.8699   8.9121   1.0250 -0.4664526 1.344398 
1 1 1   12   11   14 o   8.8019   0.6332   77.777   11.034   71.171   14.415   87.127   17.149   8.3632   0.8618   9.2406   0.9279 -0.8773975 1.266373 
1 1 1   12   11   15 o   4.4451   0.9296   22.747   10.732   34.733   12.574  -9.3949   20.592   5.6736   1.1476   3.2166   1.4628 2.457045 1.859193 
1 1 1   12   11   16 o   4.6353   1.9096   12.304   28.580   12.304   28.580   0.0000   0.0000   4.6353   1.9096  ?   ?       ?      ? 
1 1 1   12   11   17 o   3.6445   1.0972   1.5377   14.034   3.3416   20.138  -0.1658   19.569   3.7480   1.5778   3.5411   1.5250 0.2069139 2.194305 
1 1 1   12   11   18 o   4.1175   1.2799   1.9918   19.088  -4.2325   35.174   4.5898   22.725   4.3472   1.9503   3.8878   1.6580 0.4593401 2.559802 
1 1 1   12   11   19 o   3.9314   1.2107  -7.4555   16.981 -20.3336   20.357   22.000   30.788   2.8365   1.3439   5.0263   2.0143 -2.189736 2.421410 
1 1 1   12   11   20 o   4.9152   1.2520   28.421   15.814   32.041   21.985   24.539   22.765   5.1342   1.7677   4.6961   1.7734 0.4381175 2.503945 
1 1 1   12   11   21 o   5.1220   1.3114   31.975   17.832   15.500   32.174   39.280   21.424   4.6073   1.9690   5.6367   1.7325 -1.029437 2.622755 
1 1 1   12   11   22 o   4.6457   1.1543   27.621   13.739   19.008   20.615   34.504   18.429   4.1495   1.6532   5.1420   1.6113 -0.9924607 2.308515 
1 1 1   12   11   23 f   5.9832   1.1620   49.527   15.044   34.326   22.758   61.324   20.049   4.9785   1.7914   6.9878   1.4806 -2.009312 2.324061 
1 1 1   12   12    0 o   10.561   0.8245  108.624   15.552   96.601   18.293  139.967   29.537   9.6315   0.9724   11.491   1.3319 -0.000000 0.000000 
1 1 1   12   12    1 o   12.950   0.5912  170.451   15.308  174.182   21.998  166.948   21.315   13.086   0.8405   12.814   0.8317 0.2723894 1.182473 
1 1 1   12   12    2 o   14.483   0.6054  219.579   16.080  197.200   28.405  230.133   19.507   13.871   1.0239   15.096   0.6461 -1.224187 1.210704 
1 1 1   12   12    3 o   15.066   0.5934  231.643   16.110  228.300   30.095  232.986   19.073   14.937   1.0074   15.196   0.6276 -0.2584429 1.186898 
1 1 1   12   12    4 o   13.218   0.4694  175.902   12.366  182.572   18.402  170.409   16.699   13.442   0.6845   12.994   0.6425 0.4474821 0.9388300 
1 1 1   12   12    5 o   8.1120   0.6138   67.202   9.7732   68.569   12.738   65.246   15.238   8.2263   0.7743   7.9977   0.9526 0.2285943 1.227580 
1 1 1   12   12    6 o   16.361   0.4716  269.105   15.388  253.813   20.819  287.521   22.847   15.853   0.6566   16.868   0.6772 -1.014625 0.9432692 
1 1 1   12   12    7 o   5.7206   0.9405   35.657   10.601   30.272   14.968   41.078   15.017   5.2670   1.3977   6.1742   1.2588 -0.9071116 1.881017 
1 1 1   12   12    8 o   10.588   0.4846  113.600   10.207  115.771   13.829  111.003   15.128   10.706   0.6459   10.470   0.7225 0.2359705 0.9691017 
1 1 1   12   12    9 o   10.452   0.5463  110.584   11.387   99.526   15.850  122.379   16.369   9.9077   0.7999   10.997   0.7443 -1.088863 1.092607 
1 1 1   12   12   10 o   14.917   0.4531  224.865   13.498  226.921   18.637  222.597   19.575   14.994   0.6215   14.841   0.6595 0.1522264 0.9061936 
1 1 1   12   12   11 o   7.3676   0.7309   54.045   10.632   66.184   16.652   45.693   13.813   8.0479   1.0346   6.6872   1.0328 1.360713 1.461857 
1 1 1   12   12   12 f   4.5430   1.0030   23.989   10.814   31.214   12.130  -4.0000   23.874   5.3861   1.1603   3.6999   1.6364 1.686183 2.006013 
1 1 1   12   12   13 o   14.174   0.4859  202.254   13.603  208.781   21.098  197.609   17.797   14.358   0.7347   13.990   0.6360 0.3672781 0.9717799 
1 1 1   12   12   14 o   5.6964   1.1494   35.559   12.152   35.566   13.679   35.533   26.471   5.7155   1.2329   5.6773   1.9403 0.3826380E-01 2.298838 
1 1 1   12   12   15 o   6.7629   0.8073   48.456   10.475   59.523   14.866   37.542   14.762   7.6252   0.9748   5.9006   1.2871 1.724588 1.614594 
1 1 1   12   12   16 o   4.8212   0.9599   19.307   12.365   48.959   17.802  -8.3398   17.189   6.6942   1.3756   2.9483   1.3391 3.745899 1.919770 
1 1 1   12   12   17 o   4.4145   1.2994   10.441   16.746   12.294   18.982   3.9372   35.557   4.0903   1.5997   4.7386   2.0481 -0.6483498 2.598801 
1 1 1   12   12   18 o   5.4622   1.3863   20.998   20.509   54.333   32.880  -0.2310   26.239   6.8976   2.1507   4.0268   1.7499 2.870766 2.772681 
1 1 1   12   12   19 o   7.2625   1.0845   59.967   15.001   53.258   19.194   70.497   24.046   6.7901   1.4570   7.7348   1.6069 -0.9446692 2.169074 
1 1 1   12   12   20 f   5.1667   1.1980   27.479   16.821  -0.5044   21.925   67.520   26.227   3.3649   1.5219   6.9685   1.8506 -3.603611 2.396068 
1 1 1   12   12   21 o   5.0353   1.2625   21.834   14.866   9.8139   17.216   57.075   29.477   3.6304   1.4873   6.4402   2.0404 -2.809769 2.524939 
1 1 1   12   12   22 o   5.6017   1.2518   42.044   15.560   41.926   20.046   42.223   24.681   5.6723   1.6608   5.5311   1.8736 0.1412916 2.503678 
1 1 1   12   12   23 o   4.7242   1.2047   28.831   14.581   30.891   18.873   25.781   22.964   4.8845   1.6385   4.5640   1.7665 0.3205085 2.409391 
1 1 1   12   13    0 f   7.8279   0.9432   64.899   12.897   75.692   22.250   59.437   15.827   8.2451   1.4951   7.4108   1.1504 -0.000000 0.000000 
1 1 1   12   13    1 o   9.0394   0.5709   83.608   10.139   78.664   15.616   87.211   13.331   8.7929   0.8880   9.2859   0.7178 -0.4929810 1.141801 
1 1 1   12   13    2 o   4.1440   0.9052   17.876   8.3586   21.058   11.413   14.195   12.275   4.4464   1.2378   3.8416   1.3210 0.6048255 1.810346 
1 1 1   12   13    3 o   3.8727   0.9717   14.493   9.1454   18.146   10.335   1.3000   19.638   4.1419   1.1867   3.6035   1.5391 0.5383613 1.943490 
1 1 1   12   13    4 o   5.0721   0.9487   27.699   8.9931   26.400   17.697   28.151   10.442   4.9949   1.5808   5.1492   1.0495 -0.1543241 1.897491 
1 1 1   12   13    5 o   10.664   0.5819  115.527   12.262  113.616   16.089  118.175   18.941   10.574   0.7608   10.755   0.8806 -0.1810246 1.163711 
1 1 1   12   13    6 o   13.451   0.5610  183.344   14.974  179.936   19.895  187.798   22.743   13.320   0.7468   13.583   0.8372 -0.2634239 1.121910 
1 1 1   12   13    7 o   6.2967   0.5872   40.207   7.3120   32.637   10.072   48.644   10.632   5.6637   0.8891   6.9297   0.7672 -1.265933 1.174365 
1 1 1   12   13    8 o   16.142   0.4725  263.143   15.236  263.998   22.096  262.367   21.038   16.163   0.6835   16.121   0.6525 0.4254723E-01 0.9449723 
1 1 1   12   13    9 o   12.529   0.4691  158.817   11.725  161.728   16.117  155.544   17.090   12.656   0.6367   12.401   0.6891 0.2545176 0.9382087 
1 1 1   12   13   10 o   6.4955   0.9435   28.757   11.043   86.400   24.546   14.130   12.365   9.1399   1.3428   3.8511   1.3257 5.288751 1.886988 
1 1 1   12   13   11 o   6.9472   0.6310   49.710   8.7391   47.367   12.681   51.829   12.060   6.7819   0.9349   7.1125   0.8478 -0.3305454 1.262086 
1 1 1   12   13   12 f   8.4358   0.6333   72.230   10.655   65.096   14.614   80.324   15.566   7.9896   0.9146   8.8821   0.8763 -0.8925428 1.266616 
1 1 1   12   13   13 o   6.4938   1.1436   45.327   14.752   34.083   18.955   62.600   23.494   5.5230   1.6143   7.4646   1.6202 -1.941601 2.287139 
1 1 1   12   13   14 o   5.7965   1.0038   36.645   11.430   37.616   14.884   35.248   17.844   5.9105   1.2949   5.6824   1.5343 0.2280049 2.007678 
1 1 1   12   13   15 o   6.1608   1.0742   41.777   13.107   50.663   20.069   35.167   17.308   6.7203   1.5277   5.6013   1.5104 1.118989 2.148348 
1 1 1   12   13   16 o   6.2986   0.9866   42.770   12.155   34.542   16.882   51.625   17.514   5.6422   1.4783   6.9550   1.3071 -1.312766 1.973282 
1 1 1   12   13   17 o   6.8551   0.9362   50.442   12.226   57.179   19.161   45.816   15.878   7.2217   1.3769   6.4886   1.2690 0.7331104 1.872497 
1 1 1   12   13   18 o   6.0385   1.0158   44.283   12.222   34.719   18.103   52.294   16.568   5.3193   1.5837   6.7577   1.2725 -1.438321 2.031635 
1 1 1   12   13   19 o   3.7736   1.1139   10.866   13.928   14.674   17.236   3.6996   23.645   3.8678   1.5209   3.6795   1.6279 0.1883047 2.227802 
1 1 1   12   13   20 o   4.2825   1.1795   17.942   14.512   8.0651   25.839   22.493   17.540   4.0783   1.7543   4.4868   1.5770 -0.4084811 2.358937 
1 1 1   12   13   21 o   5.4743   1.5769   46.074   26.476   43.900   49.426   46.949   31.354   5.3655   2.3647   5.5830   2.0867 -0.2174430 3.153776 
1 1 1   12   13   22 o   5.6402   1.1426   46.992   19.035   76.583   23.036 -16.7000   33.797   7.7520   1.5401   3.5285   1.6884 4.223492 2.285272 
1 1 1   12   14    0 o   6.3601   1.0520   43.000   11.175   32.056   13.535   66.440   19.808   5.0218   1.5414   7.6984   1.4320 -0.000000 0.000000 
1 1 1   12   14    1 o   6.1986   0.9211   42.410   9.5758   43.749   10.905   37.895   20.017   6.5511   0.8323   5.8462   1.6435 0.7048855 1.842193 
1 1 1   12   14    2 o   14.249   0.4828  204.726   13.713  216.518   20.423  195.044   18.504   14.617   0.6986   13.882   0.6665 0.7355690 0.9655288 
1 1 1   12   14    3 o   11.649   0.5676  141.215   12.773  123.023   20.093  153.551   16.546   10.976   0.9153   12.321   0.6714 -1.345613 1.135181 
1 1 1   12   14    4 o   17.901   0.4670  324.099   16.526  320.530   25.288  326.759   21.834   17.800   0.7103   18.001   0.6065 -0.2000885 0.9340104 
1 1 1   12   14    5 o   13.887   0.6064  198.298   15.264  190.200   28.036  201.710   18.198   13.635   1.0281   14.139   0.6435 -0.5036049 1.212880 
1 1 1   12   14    6 o   9.7353   0.4954   95.913   9.6204   97.172   13.184   94.478   14.070   9.8079   0.6721   9.6626   0.7281 0.1453810 0.9908549 
1 1 1   12   14    7 o   10.071   0.5388  102.850   10.852  104.374   15.465  101.372   15.231   10.145   0.7622   9.9979   0.7617 0.1468754 1.077568 
1 1 1   12   14    8 o   4.2788   0.9104   19.131   9.2160   28.249   12.109   6.5783   14.208   5.1368   1.2003   3.4208   1.3692 1.715999 1.820838 
1 1 1   12   14    9 o   12.300   0.4960  152.536   12.184  156.473   17.794  149.061   16.718   12.447   0.7148   12.153   0.6878 0.2939787 0.9919423 
1 1 1   12   14   10 o   6.6827   0.6984   47.452   8.9631   39.706   12.976   54.522   12.396   6.0799   1.1079   7.2856   0.8507 -1.205663 1.396839 
1 1 1   12   14   11 o   7.0548   0.7414   51.208   10.417   45.957   14.745   56.440   14.718   6.6832   1.1031   7.4265   0.9909 -0.7432899 1.482841 
1 1 1   12   14   12 o   13.864   0.4839  196.162   13.359  207.155   18.407  183.928   19.419   14.289   0.6441   13.439   0.7225 0.8498096 0.9678926 
1 1 1   12   14   13 o   6.1049   1.1012   41.065   13.030   42.172   15.984   38.872   22.500   6.2582   1.3186   5.9515   1.7642 0.3067174 2.202497 
1 1 1   12   14   14 f   9.2527   0.6053   87.962   11.191   92.730   15.918   83.304   15.736   9.5059   0.8373   8.9995   0.8743 0.5064335 1.210537 
1 1 1   12   14   15 o   3.9633   1.1136   9.1364   13.418   14.810   18.366   2.6401   19.653   4.2471   1.5951   3.6795   1.5543 0.5676026 2.227213 
1 1 1   12   14   16 o   5.0087   1.1273   27.449   13.406   15.308   19.447   38.442   18.505   4.2146   1.6272   5.8029   1.5605 -1.588267 2.254581 
1 1 1   12   14   17 o   9.2513   0.8385   92.529   15.487   90.591   22.399   94.304   21.437   9.1347   1.2260   9.3679   1.1442 -0.2331934 1.676990 
1 1 1   12   14   18 o   4.0984   1.0701   15.760   13.196  -5.9492   21.582   28.721   16.676   3.2832   1.4948   4.9136   1.5316 -1.630333 2.140125 
1 1 1   12   14   19 o   5.7751   1.1204   38.532   14.284   62.191   21.589   20.113   19.049   7.2155   1.5427   4.3347   1.6252 2.880765 2.240860 
1 1 1   12   14   20 o   5.2777   1.1706   34.597   16.350   6.2787   23.701   60.310   22.585   3.7334   1.6417   6.8219   1.6690 -3.088515 2.341139 
1 1 1   12   14   21 o   4.1337   1.0866   12.644   14.109 -10.5719   19.366   38.908   20.598   2.8776   1.3468   5.3899   1.7054 -2.512273 2.173121 
1 1 1   12   14   22 o   4.2755   1.2504   14.127   18.356   33.477   26.697  -3.2210   25.279   5.0347   1.9158   3.5164   1.6074 1.518319 2.500812 
1 1 1   12   15    0 o   14.078   0.9209  215.152   21.043  223.300   24.292  190.658   42.117   14.821   0.8254   13.336   1.6465 -0.000000 0.000000 
1 1 1   12   15    1 o   4.8202   1.2119   24.888   11.671   24.888   11.671   0.0000   0.0000   4.8202   1.2119  ?   ?       ?      ? 
1 1 1   12   15    2 o   12.701   0.6412  166.350   15.596  156.500   25.669  172.113   19.636   12.364   1.0381   13.038   0.7531 -0.6740675 1.282468 
1 1 1   12   15    3 o   11.781   0.5385  145.173   11.982  125.543   19.799  156.517   15.050   11.103   0.8916   12.458   0.6040 -1.355030 1.076903 
1 1 1   12   15    4 o   12.309   0.4986  153.744   12.233  147.430   17.827  159.363   16.817   12.062   0.7390   12.556   0.6697 -0.4933548 0.9972762 
1 1 1   12   15    5 o   11.419   0.5117  132.337   11.649  126.956   16.947  137.156   16.038   11.192   0.7571   11.646   0.6886 -0.4544134 1.023422 
1 1 1   12   15    6 o   8.9510   0.6046   82.087   10.674   86.562   14.220   76.310   16.155   9.2460   0.7690   8.6559   0.9332 0.5901480 1.209192 
1 1 1   12   15    7 o   5.8495   0.8939   35.908   9.8665   38.826   16.332   34.231   12.381   6.0098   1.3870   5.6891   1.1280 0.3206711 1.787743 
1 1 1   12   15    8 o   6.4201   0.6722   42.012   8.5698   46.669   13.106   38.534   11.327   6.7222   0.9748   6.1179   0.9257 0.6043835 1.344334 
1 1 1   12   15    9 o   9.0441   0.5320   83.030   9.6164   79.438   13.585   86.639   13.615   8.8452   0.7679   9.2430   0.7365 -0.3977938 1.064002 
1 1 1   12   15   10 o   5.9331   0.9262   37.441   10.703   47.256   16.141   29.738   14.299   6.6364   1.2622   5.2297   1.3558 1.406743 1.852405 
1 1 1   12   15   11 o   11.338   0.5927  134.364   13.080  116.422   20.100  147.545   17.227   10.632   0.9453   12.044   0.7152 -1.412105 1.185315 
1 1 1   12   15   12 o   3.4678   0.9558   7.7418   9.5622   12.169   14.512   4.3444   12.712   3.8047   1.4201   3.1309   1.2798 0.6738191 1.911676 
1 1 1   12   15   13 o   4.6490   1.1963   19.148   13.189   15.679   15.489   28.300   25.155   4.0716   1.4760   5.2263   1.8831 -1.154680 2.392628 
1 1 1   12   15   14 o   5.6364   1.0348   31.636   11.782   21.486   14.888   48.644   19.272   4.5633   1.4506   6.7096   1.4763 -2.146343 2.069668 
1 1 1   12   15   15 o   9.9399   1.0485  120.005   17.129   84.900   31.267  135.059   20.475   8.4548   1.8958   11.425   0.8961 -2.970061 2.096944 
1 1 1   12   15   16 o   5.5109   1.3379   29.366   16.098   21.445   18.651   52.500   31.875   4.5304   1.6226   6.4913   2.1276 -1.960907 2.675735 
1 1 1   12   15   17 o   4.1379   1.2482   10.183   14.703   10.729   35.622   10.071   16.143   4.6345   2.0260   3.6412   1.4588 0.9933510 2.496490 
1 1 1   12   15   18 o   3.6745   1.1374  -3.7616   17.719 -32.2997   25.423   23.201   24.711   2.8388   1.3836   4.5102   1.8056 -1.671371 2.274731 
1 1 1   12   15   19 o   5.5745   1.5800   22.913   31.452 -33.8598   42.727   90.063   46.468   3.8101   1.8421   7.3390   2.5675 -3.528916 3.159969 
1 1 1   12   15   20 o   3.8273   1.1871   5.9581   15.929   17.700   29.444   1.0999   18.940   4.3837   1.8788   3.2709   1.4516 1.112798 2.374251 
1 1 1   12   15   21 o   6.4086   1.4921   54.764   18.402   87.012   44.605   48.150   20.201   6.7791   2.4976   6.0380   1.6334 0.7411175 2.984230 
1 1 1   12   16    0 o   3.9830   1.1764   20.721   12.100   1.8000   17.244   39.077   16.984   2.4588   1.5710   5.5072   1.7514 -0.000000 0.000000 
1 1 1   12   16    1 o   8.4163   0.9823   72.348   16.534   0.0000   0.0000   72.348   16.534  ?   ?    8.4163   0.9823      ?      ? 
1 1 1   12   16    2 o   14.594   0.4397  213.176   12.461  221.194   20.374  208.385   15.750   14.798   0.6884   14.390   0.5473 0.4082556 0.8794291 
1 1 1   12   16    3 o   14.695   0.4861  219.086   14.200  204.766   20.830  231.517   19.408   14.235   0.7316   15.155   0.6403 -0.9197464 0.9722760 
1 1 1   12   16    4 o   12.419   0.6754  155.544   16.776   0.0000   0.0000  155.544   16.776  ?   ?    12.419   0.6754      ?      ? 
1 1 1   12   16    5 o   4.7519   0.9180   25.183   10.724   40.264   13.474  -0.8859   17.714   6.1673   1.1341   3.3365   1.4438 2.830797 1.836017 
1 1 1   12   16    6 o   8.2746   0.6629   72.491   10.507   63.673   16.877   78.071   13.427   7.8098   1.0805   8.7393   0.7682 -0.9294581 1.325746 
1 1 1   12   16    7 f   13.424   0.5041  183.153   13.421  187.006   17.969  178.291   20.184   13.597   0.6607   13.252   0.7615 0.3453112 1.008234 
1 1 1   12   16    8 o   10.991   0.5716  122.732   12.562  119.971   17.625  125.582   17.910   10.865   0.8111   11.117   0.8055 -0.2524281 1.143144 
1 1 1   12   16    9 o   2.6726   0.8481  -4.8479   9.0151  -2.4572   15.071  -6.1800   11.250   2.9736   1.3084   2.3716   1.0795 0.6019838 1.696234 
1 1 1   12   16   10 o   9.6421   0.6477   93.300   11.898  100.167   20.473   89.798   14.620   9.8780   1.0363   9.4062   0.7771 0.4718437 1.295317 
1 1 1   12   16   11 o   9.7895   0.5810   97.567   11.248  100.674   17.356   95.317   14.769   9.9088   0.8758   9.6702   0.7636 0.2385435 1.161957 
1 1 1   12   16   12 o   5.4408   1.0291   33.457   11.291   26.603   19.163   37.102   13.974   5.0161   1.6500   5.8654   1.2305 -0.8492250 2.058248 
1 1 1   12   16   13 o   6.7104   1.1050   57.630   14.343   22.800   28.144   69.850   16.671   5.1604   1.9662   8.2605   1.0091 -3.100062 2.209999 
1 1 1   12   16   14 o   5.4529   1.1415   31.059   12.501   42.598   22.866   26.140   14.929   6.0532   1.7742   4.8526   1.4367 1.200602 2.282943 
1 1 1   12   16   15 o   4.1488   1.2100   8.8313   17.673 -28.8399   33.673   23.152   20.762   3.6084   1.7150   4.6892   1.7075 -1.080844 2.420072 
1 1 1   12   16   16 o   6.1760   1.3594   41.893   17.084   32.614   20.015   66.800   32.792   5.2421   1.6835   7.1098   2.1349 -1.867647 2.718830 
1 1 1   12   16   17 o   5.1256   1.1997   34.667   14.282   32.900   19.390   36.761   21.116   5.0146   1.6602   5.2365   1.7324 -0.2219028 2.399494 
1 1 1   12   16   18 o   4.9241   1.2017   29.363   14.340   27.384   22.182   30.785   18.797   4.8181   1.7633   5.0302   1.6331 -0.2120104 2.403413 
1 1 1   12   16   19 o   4.7537   1.3658   26.274   19.568   34.086   33.107   22.080   24.259   5.0716   2.0683   4.4357   1.7843 0.6358953 2.731597 
1 1 1   12   16   20 o   6.4131   1.8395   93.149   40.020  114.867   51.176   58.959   64.210   7.3685   2.6812   5.4577   2.5192 1.910827 3.679007 
1 1 1   12   17    0 o   15.809   0.8845  245.820   25.523  222.600   30.222  303.557   47.657   14.671   1.0421   16.948   1.4294 -0.000000 0.000000 
1 1 1   12   17    1 o   4.0744   1.4602   16.044   15.106   0.0000   0.0000   16.044   15.106  ?   ?    4.0744   1.4602      ?      ? 
1 1 1   12   17    2 o   8.3363   0.6550   72.028   10.562   72.913   13.404   70.578   17.155   8.4389   0.7942   8.2338   1.0418 0.2050362 1.309965 
1 1 1   12   17    3 o   8.6508   0.6901   76.343   11.811   62.234   15.893   93.746   17.651   7.7543   1.0248   9.5472   0.9244 -1.792882 1.380110 
1 1 1   12   17    4 o   7.3995   0.6382   56.353   9.3577   63.488   13.040   48.776   13.437   7.8989   0.8254   6.9001   0.9737 0.9987698 1.276465 
1 1 1   12   17    5 o   13.900   0.5336  199.074   14.325  182.173   22.929  209.894   18.347   13.381   0.8567   14.419   0.6362 -1.037374 1.067129 
1 1 1   12   17    6 o   11.113   0.6933  130.138   13.764  118.900   25.491  134.762   16.352   10.697   1.1915   11.529   0.7092 -0.8320217 1.386546 
1 1 1   12   17    7 f   4.3888   1.0529   19.887   11.033   18.787   15.855   20.919   15.362   4.3158   1.5003   4.4618   1.4777 -0.1459889 2.105881 
1 1 1   12   17    8 o   12.426   0.4578  156.067   11.373  162.063   16.201  150.241   15.969   12.663   0.6397   12.189   0.6550 0.4737339 0.9155738 
1 1 1   12   17    9 o   12.469   0.5361  157.967   13.369  157.642   18.900  158.292   18.913   12.456   0.7587   12.482   0.7576 -0.2594757E-01 1.072176 
1 1 1   12   17   10 o   5.7928   1.1104   40.171   13.823   22.300   22.731   50.657   17.412   4.7897   1.7794   6.7958   1.3287 -2.006104 2.220713 
1 1 1   12   17   11 o   3.0121   0.9168  -2.7780   10.257   5.8024   15.157 -10.0258   13.931   3.4636   1.4044   2.5606   1.1789 0.9029634 1.833581 
1 1 1   12   17   12 o   4.3409   1.0919   18.325   11.932   19.868   16.193   16.492   17.650   4.4267   1.5175   4.2551   1.5705 0.1715403 2.183870 
1 1 1   12   17   13 o   5.2918   1.0342   29.978   11.940   16.866   16.519   44.319   17.277   4.2262   1.5255   6.3575   1.3969 -2.131332 2.068450 
1 1 1   12   17   14 o   4.3477   1.1011   20.574   12.118   21.391   17.844   19.874   16.508   4.4166   1.5866   4.2789   1.5272 0.1376209 2.202136 
1 1 1   12   17   15 o   5.5612   1.1194   36.513   13.391   26.216   18.485   47.885   19.426   4.7681   1.6214   6.3544   1.5438 -1.586276 2.238829 
1 1 1   12   17   16 o   5.4585   1.1482   38.275   13.669   29.826   18.707   47.953   20.021   4.8235   1.6312   6.0936   1.6163 -1.270064 2.296334 
1 1 1   12   17   17 f   3.5912   1.1489   0.4843   15.083   2.9668   16.855  -9.5000   33.801   3.2740   1.4126   3.9083   1.8124 -0.6343341 2.297857 
1 1 1   12   17   18 o   5.0541   1.2604   35.367   16.516   41.639   18.856   14.700   34.229   5.7000   1.5926   4.4082   1.9541 1.291842 2.520830 
1 1 1   12   17   19 o   3.6393   1.1697   2.3934   18.439 -24.7000   36.726   11.525   21.321   3.5148   1.7014   3.7637   1.6056 -0.2489073 2.339338 
1 1 1   12   17   20 o   4.2844   1.1689   20.201   14.648   9.4482   23.837   26.726   18.568   3.9033   1.6820   4.6655   1.6235 -0.7621980 2.337727 
1 1 1   12   18    0 o   25.377   0.8892  653.300   45.007  653.300   45.007   0.0000   0.0000   25.377   0.8892   25.377   0.8892 -0.000000 0.000000 
1 1 1   12   18    1 f   8.2257   0.9140   74.877   13.514   62.500   22.851   81.533   16.759   7.5312   1.5681   8.9201   0.9394 -1.388928 1.827916 
1 1 1   12   18    2 o   12.985   0.6491  180.173   13.575  159.900   28.972  185.875   15.366   12.400   1.1682   13.570   0.5662 -1.170118 1.298207 
1 1 1   12   18    3 o   14.575   0.5492  215.615   15.828  209.931   20.756  223.512   24.467   14.366   0.7224   14.784   0.8274 -0.4184504 1.098433 
1 1 1   12   18    4 o   6.0807   0.8443   38.363   9.9982   49.065   15.576   30.863   13.039   6.8497   1.1370   5.3118   1.2485 1.537847 1.688592 
1 1 1   12   18    5 o   11.713   0.6543  141.457   14.794  137.220   24.096  144.020   18.742   11.532   1.0448   11.894   0.7879 -0.3617334 1.308575 
1 1 1   12   18    6 o   7.1624   1.0618   55.728   14.074   52.660   24.799   57.186   17.093   6.8768   1.7868   7.4479   1.1475 -0.5710807 2.123549 
1 1 1   12   18    7 o   10.492   0.6506  112.883   13.086  113.246   21.854  112.679   16.339   10.466   1.0440   10.517   0.7768 -0.5085945E-01 1.301298 
1 1 1   12   18    8 o   13.337   0.4912  182.688   12.921  170.204   19.568  192.338   17.204   12.906   0.7581   13.767   0.6248 -0.8606968 0.9823926 
1 1 1   12   18    9 o   5.3256   0.7749   29.725   9.8904   61.385   13.875  -2.9747   14.101   7.7696   0.8929   2.8816   1.2668 4.887990 1.549857 
1 1 1   12   18   10 o   7.0566   0.7996   52.106   10.914   61.384   15.666   43.356   15.213   7.7420   1.0118   6.3712   1.2385 1.370825 1.599235 
1 1 1   12   18   11 f   6.0864   0.9464   37.985   10.865   55.421   18.701   29.102   13.349   7.0605   1.3738   5.1122   1.3020 1.948338 1.892755 
1 1 1   12   18   12 o   5.5960   1.1281   34.566   14.182   48.875   19.252   17.587   20.971   6.6778   1.4803   4.5141   1.7027 2.163649 2.256223 
1 1 1   12   18   13 o   6.2714   1.3356   43.490   15.327   68.999   34.563   37.246   17.100   6.9749   2.2094   5.5679   1.5013 1.406986 2.671208 
1 1 1   12   18   14 o   4.0533   1.1745   13.541   15.364   18.889   19.635   5.0964   24.674   4.2586   1.6376   3.8480   1.6840 0.4106083 2.348951 
1 1 1   12   18   15 o   4.3043   1.1173   19.415   14.166  -0.5691   22.174   33.196   18.414   3.4558   1.5496   5.1528   1.6099 -1.697030 2.234516 
1 1 1   12   18   16 o   4.8995   1.2582   27.926   15.315   25.262   18.859   33.087   26.245   4.6380   1.6348   5.1610   1.9130 -0.5229759 2.516382 
1 1 1   12   18   17 o   5.1120   1.1910   33.897   14.460   25.462   20.556   42.160   20.344   4.5523   1.6919   5.6718   1.6766 -1.119482 2.381963 
1 1 1   12   18   18 o   9.1321   2.0311  121.780   36.137   0.0000   0.0000  121.780   36.137  ?   ?    9.1321   2.0311      ?      ? 
1 1 1   12   18   19 o   5.7535   1.3371   49.904   19.312   11.123   45.918   58.238   21.286   4.6842   2.1505   6.8228   1.5894 -2.138657 2.674153 
1 1 1   12   19    0 o   17.892   0.9493  326.200   33.754  326.200   33.754   0.0000   0.0000   17.892   0.9493   17.892   0.9493 -0.000000 0.000000 
1 1 1   12   19    1 o   12.384   0.7332  165.514   17.071  190.605   21.927  126.900   27.202   13.702   0.8002   11.067   1.2289 2.634416 1.466471 
1 1 1   12   19    2 o   18.271   0.5349  341.072   19.127  326.086   29.950  351.393   24.855   17.900   0.8366   18.641   0.6667 -0.7408752 1.069746 
1 1 1   12   19    3 o   10.432   0.5859  107.314   11.822  125.436   19.943   97.495   14.680   11.069   0.9008   9.7939   0.7494 1.275419 1.171822 
1 1 1   12   19    4 o   15.691   0.5174  250.667   16.234  245.412   22.718  256.151   23.207   15.523   0.7318   15.859   0.7317 -0.3360023 1.034813 
1 1 1   12   19    5 o   13.325   0.5715  183.661   14.804  174.194   23.540  189.855   19.041   12.997   0.9056   13.653   0.6973 -0.6560631 1.142975 
1 1 1   12   19    6 o   5.8659   1.2477   38.038   16.287   49.116   22.851   26.600   23.220   6.6076   1.7144   5.1241   1.8131 1.483522 2.495302 
1 1 1   12   19    7 o   4.6297   1.1583   20.471   13.323   13.091   22.811   24.291   16.414   4.4263   1.7467   4.8332   1.5216 -0.4068642 2.316532 
1 1 1   12   19    8 o   5.1708   1.5682   28.765   17.629   28.765   17.629   0.0000   0.0000   5.1708   1.5682  ?   ?       ?      ? 
1 1 1   12   19    9 o   4.3795   1.0301   20.273   12.061   31.425   14.658  -3.1000   21.221   5.2969   1.3725   3.4620   1.5364 1.834846 2.060184 
1 1 1   12   19   10 o   3.5423   1.0273  -1.0058   12.846 -17.7756   17.746   17.456   18.620   2.6986   1.2713   4.3860   1.6140 -1.687382 2.054543 
1 1 1   12   19   11 o   3.3716   1.0242   3.0612   12.260   3.4188   15.903   2.5372   19.249   3.2650   1.3896   3.4782   1.5051 -0.2131355 2.048497 
1 1 1   12   19   12 o   4.5568   1.0810   20.333   13.433  -0.3831   19.606   38.661   18.441   3.3874   1.4913   5.7263   1.5654 -2.338854 2.162067 
1 1 1   12   19   13 o   3.3266   1.0259   2.5480   13.364   11.196   16.546 -13.6815   22.666   3.6048   1.4652   3.0483   1.4362 0.5565259 2.051748 
1 1 1   12   19   14 o   6.0350   1.0881   51.843   15.686   68.235   18.087   2.1000   31.507   7.9268   1.1409   4.1432   1.8532 3.783530 2.176210 
1 1 1   12   19   15 o   3.5236   1.1542 -13.9719   19.129   9.5000   30.052 -29.9591   24.802   4.1866   1.8446   2.8606   1.3879 1.326072 2.308415 
1 1 1   12   19   16 o   5.0509   1.2411   33.422   15.335   33.517   21.270   33.319   22.128   5.0624   1.7390   5.0393   1.7713 0.2309847E-01 2.482260 
1 1 1   12   19   17 o   5.3036   1.3543   41.134   17.823   41.186   21.047   41.000   33.511   5.4504   1.7239   5.1567   2.0891 0.2936616 2.708523 
1 1 1   12   19   18 o   4.7559   1.1595   26.238   14.155   13.004   19.342   41.503   20.772   3.8579   1.5780   5.6538   1.6995 -1.795832 2.319098 
1 1 1   12   20    0 o   9.2072   1.1038   90.502   18.164   74.900   23.208  115.163   29.179   8.1243   1.6069   10.290   1.5139 -0.000000 0.000000 
1 1 1   12   20    1 o   19.323   0.6206  381.057   23.745  373.100   35.989  387.192   31.599   19.118   0.9412   19.528   0.8091 -0.4095879 1.241146 
1 1 1   12   20    2 o   19.078   0.5583  362.399   19.849  386.000   35.659  351.803   23.892   19.479   0.9153   18.678   0.6396 0.8013191 1.116647 
1 1 1   12   20    3 o   12.385   0.5677  156.226   13.853  149.234   21.233  161.408   18.279   12.128   0.8754   12.642   0.7230 -0.5139494 1.135323 
1 1 1   12   20    4 o   19.335   0.6572  380.147   25.410  380.000   35.589  380.300   36.290   19.335   0.9204   19.336   0.9384 -0.1405716E-02 1.314404 
1 1 1   12   20    5 o   11.734   0.6430  138.864   14.984  155.537   22.916  126.412   19.804   12.336   0.9288   11.131   0.8895 1.204873 1.286075 
1 1 1   12   20    6 f   3.9745   0.9089   16.699   8.3207   19.365   10.868   12.923   12.934   4.2269   1.2186   3.7222   1.3489 0.5047266 1.817846 
1 1 1   12   20    7 o   4.3777   1.0739   20.449   11.888   3.0000   23.182   26.673   13.847   3.8547   1.6599   4.9006   1.3631 -1.045973 2.147875 
1 1 1   12   20    8 o   6.4400   1.1231   45.840   11.852   41.000   28.996   46.811   12.986   6.1207   2.0304   6.7594   0.9606 -0.6387339 2.246135 
1 1 1   12   20    9 o   5.5170   1.2666   31.689   15.862   56.302   27.213   19.023   19.522   6.6836   1.9287   4.3505   1.6423 2.333107 2.533246 
1 1 1   12   20   10 o   6.3597   1.0910   53.909   13.792   63.518   16.043   26.700   26.997   7.7320   1.0375   4.9873   1.9196 2.744709 2.181980 
1 1 1   12   20   11 o   7.0882   0.9142   55.659   12.022   63.353   20.896   51.853   14.697   7.2737   1.4866   6.9027   1.0646 0.3710079 1.828493 
1 1 1   12   20   12 o   6.3784   0.9944   50.500   12.970   70.100   18.133   29.969   18.559   7.9061   1.1468   4.8507   1.6248 3.055438 1.988721 
1 1 1   12   20   13 o   7.1115   1.1717   58.632   15.938   49.249   19.943   75.215   26.513   6.4041   1.5693   7.8190   1.7402 -1.414824 2.343309 
1 1 1   12   20   14 o   4.9751   1.4153   31.073   19.997   25.729   23.695   44.300   37.278   4.5618   1.7864   5.3883   2.1958 -0.8264437 2.830665 
1 1 1   12   20   15 o   4.4303   1.2055   21.897   14.637   16.693   18.403   30.858   24.149   3.9901   1.5707   4.8704   1.8292 -0.8803394 2.411006 
1 1 1   12   20   16 f   5.4302   1.1877   40.538   14.712   49.938   20.271   30.077   21.384   6.1303   1.6265   4.7301   1.7313 1.400203 2.375496 
1 1 1   12   20   17 o   3.8742   1.2542  -2.3855   20.924  -8.4871   26.181   8.4000   34.809   3.4407   1.5954   4.3077   1.9358 -0.8670044 2.508493 
1 1 1   12   21    1 o   9.4220   1.2480  102.818   22.642   98.233   31.407  107.780   32.671   9.1933   1.7724   9.6507   1.7574 -0.4574413 2.495995 
1 1 1   12   21    2 o   11.510   0.6327  141.423   13.998  116.863   21.801  158.654   18.260   10.569   1.0314   12.451   0.7333 -1.882352 1.265467 
1 1 1   12   21    3 o   5.6916   1.0394   36.037   11.905   32.073   16.112   40.802   17.667   5.3544   1.4630   6.0287   1.4769 -0.6742854 2.078817 
1 1 1   12   21    4 o   19.954   0.5342  407.009   20.529  396.080   33.684  413.468   25.894   19.694   0.8552   20.214   0.6405 -0.5199490 1.068426 
1 1 1   12   21    5 o   3.5098   1.3982   7.5808   14.746   7.5808   14.746   0.0000   0.0000   3.5098   1.3982  ?   ?       ?      ? 
1 1 1   12   21    6 o   11.501   0.6358  135.740   14.475  150.355   22.496  125.414   18.909   12.003   0.9371   10.999   0.8596 1.004024 1.271659 
1 1 1   12   21    7 o   3.9260   1.1869   9.0909   15.053   9.7445   29.270   8.8559   17.552   4.2406   1.8455   3.6113   1.4930 0.6293013 2.373785 
1 1 1   12   21    8 o   3.7045   1.4469   11.524   15.514   0.0000   0.0000   11.524   15.514  ?   ?    3.7045   1.4469      ?      ? 
1 1 1   12   21    9 o   4.6549   1.0224   25.500   11.310   13.218   16.232   37.091   15.769   3.7540   1.4760   5.5559   1.4152 -1.801942 2.044806 
1 1 1   12   21   10 o   4.8514   1.2318   30.262   14.532   29.743   17.313   31.500   26.736   4.8282   1.5673   4.8747   1.9007 -0.4645061E-01 2.463578 
1 1 1   12   21   11 f   4.7079   1.2604   24.010   16.325   21.600   23.342   26.318   22.839   4.5847   1.7792   4.8310   1.7858 -0.2462854 2.520850 
1 1 1   12   21   12 o   5.9905   1.3372   46.248   16.539   43.137   19.227   55.100   32.430   5.8550   1.5975   6.1260   2.1448 -0.2709875 2.674383 
1 1 1   12   21   13 o   6.9240   1.2678   59.501   18.085   96.696   29.609   37.369   22.840   8.5811   1.7835   5.2670   1.8023 3.314049 2.535534 
1 1 1   12   21   14 o   5.2199   1.3397   39.328   17.548   25.690   41.306   42.331   19.384   4.7745   2.1297   5.6653   1.6258 -0.8908229 2.679343 
1 1 1   12   21   15 o   7.0981   1.4049   60.357   19.872   38.391   23.403  117.131   37.623   5.2801   1.8235   8.9161   2.1376 -3.636036 2.809700 
1 1 1   12   22    1 o   10.941   1.0218  128.891   22.359   0.0000   0.0000  128.891   22.359  ?   ?    10.941   1.0218      ?      ? 
1 1 1   12   22    2 o   6.1651   1.2219   48.580   16.328   62.900   22.798   33.500   23.395   7.1555   1.6295   5.1747   1.8211 1.980814 2.443730 
1 1 1   12   22    3 f   6.5132   1.1603   57.264   16.822   22.836   29.384   74.049   20.517   4.8207   1.9551   8.2057   1.2502 -3.385042 2.320644 
1 1 1   12   22    4 o   6.3616   1.1372   44.127   14.341   30.972   17.873   67.900   24.028   5.1455   1.5826   7.5776   1.6335 -2.432096 2.274457 
1 1 1   12   22    5 o   5.0822   1.2293   30.242   14.958   32.600   22.436   28.356   20.069   5.2267   1.7863   4.9378   1.6894 0.2889428 2.458638 
1 1 1   12   22    6 o   6.9619   1.4453   66.739   21.539   56.105   29.149   79.531   31.968   6.3475   2.0309   7.5762   2.0569 -1.228743 2.890591 
1 1 1   12   22    7 o   5.4838   1.2318   35.955   15.119   62.601   25.915   22.205   18.616   6.6777   1.8674   4.2898   1.6070 2.387874 2.463697 
1 1 1   12   22    8 o   4.2530   1.0637   20.533   11.523   24.744   14.854   14.169   18.258   4.5796   1.4482   3.9264   1.5585 0.6531615 2.127467 
1 1 1   12   22    9 o   4.8103   1.0527   26.820   13.068   3.2539   20.639   42.591   16.884   3.5785   1.5535   6.0422   1.4210 -2.463713 2.105375 
1 1 1   12   22   10 o   4.5485   1.1670   24.383   13.783   29.655   19.976   19.592   19.043   4.8713   1.6846   4.2257   1.6156 0.6455879 2.334075 
1 1 1   12   22   11 o   2.5931   1.2678 -30.6897   21.830 -30.6897   21.830   0.0000   0.0000   2.5931   1.2678  ?   ?       ?      ? 
1 1 1   12   22   12 o   6.9253   1.4919   73.653   21.374   74.001   23.878   72.247   47.945   7.6198   1.6169   6.2307   2.5077 1.389125 2.983771 
1 1 1   12   22   13 o   4.2227   1.2931   12.145   15.592   40.400   37.563   6.2625   17.139   5.1210   2.1553   3.3243   1.4293 1.796704 2.586208 
1 1 1   12   22   14 o   4.1860   1.2353   5.0933   18.227   39.078   29.150 -16.7236   23.356   5.3359   2.0085   3.0361   1.4387 2.299788 2.470645 
1 1 1   12   23    0 o   6.9842   2.0875   68.000   25.394   68.000   25.394   0.0000   0.0000   6.9842   2.0875   6.9842   2.0875 -0.000000 0.000000 
1 1 1   12   23    1 o   21.459   0.5897  492.355   25.286  504.589   35.381  479.583   36.151   21.766   0.8127   21.152   0.8546 0.6142731 1.179330 
1 1 1   12   23    2 o   8.7231   1.0760  100.059   14.908  106.441   17.191   80.700   29.941   9.9512   0.8638   7.4950   1.9711 2.456178 2.152047 
1 1 1   12   23    3 o   16.644   0.6812  318.317   20.259  346.939   24.620  258.300   35.651   18.221   0.6756   15.067   1.1831 3.154552 1.362421 
1 1 1   12   23    4 o   6.5589   1.2760   56.260   16.750   56.302   29.171   56.239   20.459   6.3399   2.0320   6.7779   1.5438 -0.4379692 2.551935 
1 1 1   12   23    5 o   7.9736   0.9989   72.955   15.390   69.798   23.171   75.447   20.587   7.6708   1.5634   8.2765   1.2437 -0.6057448 1.997710 
1 1 1   12   23    6 o   4.6107   1.5412   24.500   16.698   0.0000   0.0000   24.500   16.698  ?   ?    4.6107   1.5412      ?      ? 
1 1 1   12   23    7 o   4.9350   1.2688   29.953   15.999   32.470   19.458   24.700   28.111   5.1156   1.6616   4.7544   1.9178 0.3611813 2.537530 
1 1 1   12   23    8 o   4.7392   1.2155   29.121   15.074   33.824   20.310   23.353   22.493   5.0537   1.6997   4.4247   1.7382 0.6289787 2.431072 
1 1 1   12   23    9 o   6.0808   1.2900   51.840   16.929   55.382   20.481   44.200   30.078   6.6318   1.5687   5.5299   2.0483 1.101948 2.580039 
1 1 1   12   23   10 o   5.3661   1.2015   38.142   15.213   51.775   21.518   24.518   21.510   6.2584   1.6827   4.4739   1.7155 1.784461 2.402999 
1 1 1   12   23   11 o   6.0897   1.3641   53.155   17.272   60.700   35.474   50.811   19.774   5.9568   2.2209   6.2225   1.5846 -0.2657022 2.728268 
1 1 1   12   23   12 o   4.3036   1.2692   17.693   19.071   28.775   20.963 -35.5331   45.942   4.7705   1.7190   3.8367   1.8677 0.9337411 2.538381 
1 1 1   12   24    1 o   5.2434   1.1949   30.265   11.699   27.957   12.813   41.833   28.687   4.8940   1.2906   5.5928   2.0114 -0.6987648 2.389802 
1 1 1   12   24    2 o   4.6610   1.1073   22.787   13.587   43.456   20.040   5.2000   18.485   5.8659   1.6428   3.4561   1.4852 2.409797 2.214599 
1 1 1   12   24    3 o   4.9120   1.7079   30.874   20.546   0.0000   0.0000   30.874   20.546  ?   ?    4.9120   1.7079      ?      ? 
1 1 1   12   24    4 o   5.8533   1.0845   44.055   12.781   40.552   20.299   46.355   16.451   5.5214   1.6846   6.1852   1.3663 -0.6637826 2.169021 
1 1 1   12   24    5 o   4.9045   1.1410   31.157   14.095   43.443   18.831   15.506   21.254   5.8086   1.5794   4.0005   1.6473 1.808063 2.282078 
1 1 1   12   24    6 o   6.1733   1.5329   55.474   24.024   81.598   36.761   36.000   31.739   7.1983   2.2784   5.1483   2.0512 2.049992 3.065734 
1 1 1   12   24    7 o   5.2214   1.2161   37.965   16.347   15.800   27.747   49.747   20.230   4.2337   1.8195   6.2091   1.6141 -1.975391 2.432270 
1 1 1   12   24    8 o   6.2075   1.2301   52.377   16.059   42.162   21.828   64.431   23.711   5.5066   1.7570   6.9083   1.7222 -1.401717 2.460284 
1 1 1   12   24    9 o   6.0705   1.3152   55.493   18.482   65.107   23.279   39.100   30.398   6.9968   1.6839   5.1443   2.0207 1.852478 2.630378 
1 1 1   12   24   10 f   4.6023   1.0819   27.585   14.397   40.408   16.152 -22.0000   31.762   5.7733   1.4108   3.4314   1.6405 2.341877 2.163716 
1 1 1   12   25    1 f   4.9425   2.0484   32.285   33.159   32.285   33.159   0.0000   0.0000   4.9425   2.0484  ?   ?       ?      ? 
1 1 1   12   25    2 o   4.1736   1.5643   20.490   17.644   20.490   17.644   0.0000   0.0000   4.1736   1.5643  ?   ?       ?      ? 
1 1 1   12   25    3 o   9.1335   0.7596   93.221   13.632   93.283   21.242   93.178   17.775   9.0418   1.1747   9.2252   0.9634 -0.1834574 1.519175 
1 1 1   12   25    4 o   7.9802   1.2546   77.170   16.776  105.812   36.726   69.617   18.859   8.2083   2.1947   7.7521   1.2164 0.4561725 2.509225 
1 1 1   12   25    5 o   5.6910   1.1317   41.392   13.680   29.163   17.964   58.273   21.107   4.7126   1.5984   6.6693   1.6024 -1.956656 2.263326 
1 1 1   12   25    6 o   5.5081   1.1953   39.119   14.468   52.008   22.453   29.967   18.920   6.2081   1.7390   4.8080   1.6403 1.400052 2.390571 
1 1 1   12   25    7 o   4.6434   2.0894   15.650   40.712   0.0000   0.0000   15.650   40.712  ?   ?    4.6434   2.0894      ?      ? 
1 1 1   12   25    8 o   6.1454   1.4103   46.386   17.879   72.739   35.443   37.390   20.707   6.9128   2.2424   5.3780   1.7108 1.534780 2.820544 
1 1 1   12   26    1 o   8.5259   1.3265   83.790   22.620   0.0000   0.0000   83.790   22.620  ?   ?    8.5259   1.3265      ?      ? 
1 1 1   12   26    2 o   11.614   0.8295  152.337   18.270  144.500   30.413  156.762   22.853   11.165   1.3621   12.064   0.9471 -0.8999577 1.658984 
1 1 1   12   26    3 o   12.709   0.6455  176.006   15.744  159.925   25.352  186.102   20.087   12.094   1.0481   13.324   0.7538 -1.230001 1.291041 
1 1 1   13    0    1 o   8.0368   1.0109   67.855   15.551   67.855   15.551   0.0000   0.0000   8.0368   1.0109   8.0368   1.0109 -0.000000 0.000000 
1 1 1   13    0    2 o   2.5010   1.4034   8.4649   10.593   8.4649   10.593   0.0000   0.0000   2.5010   1.4034   2.5010   1.4034 -0.000000 0.000000 
1 1 1   13    0    3 o   2.4380   1.0535   4.1324   10.183   9.8000   13.642  -3.0000   15.303   2.7474   1.5720   2.1286   1.4030 -0.000000 0.000000 
1 1 1   13    0    4 f   8.9863   0.8619   87.715   13.692   78.600   22.442   93.120   17.281   8.4786   1.4511   9.4940   0.9306 -0.000000 0.000000 
1 1 1   13    0    5 o   3.6057   1.1463   15.144   8.8804   8.4418   10.623   30.700   16.183   2.4953   1.4032   4.7161   1.8129 -0.000000 0.000000 
1 1 1   13    0    6 o   2.1736   0.9050   1.1217   8.3129 -17.6000   13.805   11.772   10.412   1.5321   1.0853   2.8152   1.4485 -0.000000 0.000000 
1 1 1   13    0    7 o   8.2263   1.0070   73.946   13.793   73.059   16.645   75.889   24.639   8.3169   1.0455   8.1356   1.7215 -0.000000 0.000000 
1 1 1   13    0    8 o   5.1194   1.0580   32.548   9.4234   34.425   13.194   30.594   13.464   5.3492   1.4273   4.8895   1.5622 -0.000000 0.000000 
1 1 1   13    0    9 o   6.8565   1.1584   51.589   14.523   51.589   14.523   0.0000   0.0000   6.8565   1.1584   6.8565   1.1584 -0.000000 0.000000 
1 1 1   13    0   10 o   4.6969   1.3263   32.222   14.881   48.500   19.702   10.600   22.707   6.2185   1.8236   3.1753   1.9265 -0.000000 0.000000 
1 1 1   13    0   11 o   5.1616   1.2469   35.101   11.403   36.300   18.116   34.314   14.675   5.1353   1.9011   5.1880   1.6139 -0.000000 0.000000 
1 1 1   13    0   12 o   4.5850   1.3347   32.434   13.290   18.209   24.783   38.176   15.745   3.6534   2.1064   5.5167   1.6399 -0.000000 0.000000 
1 1 1   13    0   13 o   4.2433   1.4886   28.051   15.520   32.500   21.386   23.100   22.559   4.6061   2.1179   3.8804   2.0925 -0.000000 0.000000 
1 1 1   13    0   14 o   4.2383   1.8051   26.163   15.566   26.163   15.566   0.0000   0.0000   4.2383   1.8051   4.2383   1.8051 -0.000000 0.000000 
1 1 1   13    0   15 o   3.1740   1.2474   12.782   13.355  -6.6000   23.275   22.295   16.306   2.5209   1.6836   3.8270   1.8410 -0.000000 0.000000 
1 1 1   13    0   16 o   3.7191   1.2315   17.076   13.359   36.002   18.151  -5.2914   19.732   5.1005   1.9080   2.3376   1.5577 -0.000000 0.000000 
1 1 1   13    0   17 o   4.3134   1.3911   27.823   16.465   0.1969   27.530   43.208   20.544   2.9798   1.9345   5.6470   1.9996 -0.000000 0.000000 
1 1 1   13    0   18 o   2.5549   1.1985  -4.5685   16.226 -12.5990   25.923   0.6049   20.807   2.4964   1.6989   2.6134   1.6911 -0.000000 0.000000 
1 1 1   13    0   19 o   4.2850   1.4177   26.569   14.215   40.606   22.016   16.534   18.615   5.2390   2.1368   3.3309   1.8638 -0.000000 0.000000 
1 1 1   13    0   20 o   2.2580   1.0721  -7.5676   13.829 -14.1139   20.277  -1.8749   18.909   2.1082   1.4523   2.4078   1.5774 -0.000000 0.000000 
1 1 1   13    0   21 o   3.9295   1.6842   17.997   24.571   21.500   34.288   14.300   35.229   4.0596   2.4143   3.7994   2.3489 -0.000000 0.000000 
1 1 1   13    0   22 o   3.7944   2.2868   21.100   31.576   21.100   31.576   0.0000   0.0000   3.7944   2.2868   3.7944   2.2868 -0.000000 0.000000 
1 1 1   13    0   23 o   6.0137   2.0987   69.410   30.389   65.751   44.529   72.600   41.576   5.7636   2.9879   6.2639   2.9479 -0.000000 0.000000 
1 1 1   13    0   24 f   5.1182   2.0037   54.104   28.435   73.527   50.147   44.900   34.522   5.5676   3.0792   4.6688   2.5647 -0.000000 0.000000 
1 1 1   13    0   25 o   2.7973   1.3208   0.7393   20.341  -4.8000   29.453   5.7904   28.126   2.6746   1.8175   2.9201   1.9168 -0.000000 0.000000 
1 1 1   13    1    1 o   12.616   0.5519  159.641   13.368  161.310   22.332  158.710   16.689   12.658   0.8821   12.574   0.6636 0.8415890E-01 1.103880 
1 1 1   13    1    2 o   5.9051   0.9890   37.254   11.747   25.198   16.758   48.900   16.470   4.9677   1.5332   6.8425   1.2496 -1.874720 1.977920 
1 1 1   13    1    3 o   7.8565   0.5808   62.403   8.9612   60.579   13.959   63.681   11.687   7.7534   0.9002   7.9596   0.7342 -0.2062330 1.161623 
1 1 1   13    1    4 o   11.068   0.4343  123.032   9.6136  121.656   13.580  124.414   13.611   11.006   0.6169   11.131   0.6114 -0.1245070 0.8685860 
1 1 1   13    1    5 o   7.3089   0.5638   54.903   8.0744   44.171   11.756   64.486   11.109   6.6124   0.8890   8.0054   0.6938 -1.393001 1.127679 
1 1 1   13    1    6 o   6.6015   0.5076   43.868   6.6819   39.452   9.2832   48.615   9.6254   6.2554   0.7420   6.9476   0.6927 -0.6922078 1.015102 
1 1 1   13    1    7 o   4.5270   0.8052   21.026   6.8672   19.783   8.2430   23.847   12.415   4.3249   0.9761   4.7292   1.2809 -0.4042912 1.610485 
1 1 1   13    1    8 f   3.5756   0.7605   12.269   5.8870   17.930   9.3895   8.6022   7.5567   4.1222   1.1129   3.0290   1.0367 1.093133 1.520932 
1 1 1   13    1    9 o   4.8826   0.8656   25.802   8.3106   25.017   13.288   26.306   10.651   4.8098   1.3344   4.9554   1.1030 -0.1456194 1.731298 
1 1 1   13    1   10 o   7.6460   0.5467   59.378   8.3365   64.195   11.767   54.523   11.812   7.9624   0.7389   7.3295   0.8058 0.6329103 1.093302 
1 1 1   13    1   11 o   4.8821   0.9053   20.797   10.408   47.564   16.247   2.1681   13.554   6.6749   1.2633   3.0894   1.2972 3.585515 1.810662 
1 1 1   13    1   12 o   4.7477   0.9023   23.985   8.1579   24.259   9.5842   23.265   15.543   4.7812   1.0325   4.7142   1.4801 0.6705856E-01 1.804658 
1 1 1   13    1   13 o   4.1182   0.9233   11.257   10.523  -8.3309   14.356   34.002   15.470   2.6593   1.2140   5.5771   1.3915 -2.917776 1.846609 
1 1 1   13    1   14 o   4.6794   0.8599   15.008   9.2827  -0.4667   11.286   47.368   16.320   2.6932   1.1590   6.6655   1.2706 -3.972271 1.719808 
1 1 1   13    1   15 o   4.3913   0.9440   18.624   10.215   3.4605   14.712   32.736   14.193   3.2748   1.3614   5.5078   1.3080 -2.232984 1.887910 
1 1 1   13    1   16 o   3.7277   1.0199   8.5452   11.046   17.093   16.651   1.8258   14.763   4.2735   1.5329   3.1820   1.3458 1.091542 2.039836 
1 1 1   13    1   17 o   4.7254   1.0272   18.184   13.130   43.420   18.490  -7.4868   18.649   6.3060   1.4898   3.1449   1.4147 3.161147 2.054469 
1 1 1   13    1   18 o   4.3145   1.2044   8.8528   15.906  -3.9006   20.940   26.248   24.455   3.4734   1.5346   5.1555   1.8568 -1.682127 2.408865 
1 1 1   13    1   19 o   6.0352   1.2707   42.636   15.511   35.200   31.354   45.045   17.847   5.7147   2.0957   6.3557   1.4377 -0.6410289 2.541439 
1 1 1   13    1   20 o   6.2305   1.3769   34.157   16.897   65.800   35.283   24.740   19.247   7.5495   2.2013   4.9115   1.6546 2.638057 2.753793 
1 1 1   13    1   21 o   5.6357   1.3824   31.802   19.585   45.300   28.168   19.171   27.249   6.3616   1.9918   4.9097   1.9176 1.451867 2.764869 
1 1 1   13    1   22 f   5.6500   1.0602   33.793   14.803   3.0032   20.339   68.470   21.585   3.5745   1.5470   7.7256   1.4502 -4.151164 2.120431 
1 1 1   13    1   23 o   5.1358   1.3241   32.017   17.789   26.976   26.834   35.969   23.761   4.9022   1.9062   5.3694   1.8382 -0.4671850 2.648151 
1 1 1   13    1   24 f   3.9129   1.1874   4.5094   16.873 -11.4099   21.380   30.793   27.472   2.9983   1.4071   4.8275   1.9131 -1.829172 2.374823 
1 1 1   13    1   25 o   6.3417   1.4185   68.603   22.608   38.057   43.788   79.706   26.399   5.0385   2.2229   7.6449   1.7626 -2.606375 2.836956 
1 1 1   13    2    0 f   3.0685   1.1279   13.831   8.9737   13.190   12.276   14.568   13.150   2.9963   1.5645   3.1407   1.6250 -0.000000 0.000000 
1 1 1   13    2    1 o   14.133   0.6845  203.463   19.042  214.825   25.235  188.440   29.018   14.608   0.8637   13.659   1.0623 0.9496727 1.369096 
1 1 1   13    2    2 o   3.9444   0.7818   16.381   6.2949   17.554   7.8234   14.226   10.601   4.0909   0.9708   3.7978   1.2258 0.2930233 1.563683 
1 1 1   13    2    3 o   12.262   0.5490  152.169   12.569  148.729   22.043  153.827   15.301   12.144   0.9075   12.379   0.6180 -0.2341375 1.097990 
1 1 1   13    2    4 o   4.7000   0.8966   23.032   8.1206   0.0000   0.0000   23.032   8.1206  ?   ?    4.7000   0.8966      ?      ? 
1 1 1   13    2    5 o   6.1096   0.5920   37.683   7.2160   41.198   10.304   34.301   10.109   6.3912   0.8061   5.8279   0.8673 0.5633626 1.184050 
1 1 1   13    2    6 o   8.3632   0.4936   70.824   8.1934   73.480   11.054   67.585   12.206   8.5427   0.6470   8.1837   0.7457 0.3590097 0.9872855 
1 1 1   13    2    7 f   4.2869   0.7052   19.604   6.3695   28.774   8.7999   9.5140   9.2312   5.3313   0.8253   3.2424   1.1436 2.088836 1.410329 
1 1 1   13    2    8 o   5.6386   0.6453   32.286   7.2764   33.033   10.342   31.553   10.239   5.7038   0.9066   5.5734   0.9186 0.1303329 1.290630 
1 1 1   13    2    9 o   7.2613   0.6356   55.429   8.6042   48.675   14.647   58.988   10.632   6.8856   1.0636   7.6369   0.6961 -0.7513304 1.271118 
1 1 1   13    2   10 o   2.5414   0.7541  -1.8313   7.2035   6.9226   9.5877 -13.1777   10.916   3.0262   1.1489   2.0566   0.9771 0.9696846 1.508243 
1 1 1   13    2   11 o   9.6657   0.5660   95.966   10.769   86.595   16.237  103.325   14.388   9.2247   0.8801   10.107   0.7118 -0.8820629 1.131920 
1 1 1   13    2   12 o   4.7848   0.8358   24.513   7.8793   24.679   10.325   24.281   12.193   4.8113   1.0973   4.7583   1.2609 0.5302477E-01 1.671531 
1 1 1   13    2   13 o   3.6626   0.8248   7.9730   8.8698   27.100   12.361 -12.3283   12.735   5.0073   1.2407   2.3178   1.0871 2.689492 1.649585 
1 1 1   13    2   14 o   7.1464   0.7984   51.570   11.282   46.630   14.669   58.721   17.650   6.7418   1.0879   7.5509   1.1687 -0.8090620 1.596716 
1 1 1   13    2   15 o   4.2060   0.9341   17.531   9.1210   10.079   12.670   25.547   13.141   3.5354   1.3255   4.8765   1.3166 -1.341145 1.868245 
1 1 1   13    2   16 o   3.1012   0.8851   2.3170   9.2384  -8.9682   13.535   12.161   12.641   2.5344   1.1650   3.6679   1.3329 -1.133574 1.770266 
1 1 1   13    2   17 f   5.0347   1.0617   27.130   11.561   31.132   16.508   23.278   16.196   5.3503   1.4885   4.7192   1.5143 0.6310730 2.123343 
1 1 1   13    2   18 o   6.9786   0.9499   53.054   12.813   40.197   18.648   64.552   17.635   6.0472   1.5383   7.9101   1.1147 -1.862913 1.899705 
1 1 1   13    2   19 o   5.5257   0.9869   34.437   10.999   39.652   14.795   27.994   16.444   6.0208   1.2687   5.0307   1.5121 0.9901433 1.973837 
1 1 1   13    2   20 o   3.3404   1.0096   0.1817   12.183  -6.3613   17.448   6.4076   17.020   3.0599   1.3731   3.6209   1.4805 -0.5609140 2.019256 
1 1 1   13    2   21 o   6.4331   1.0265   47.163   13.435   62.712   17.945   27.334   20.265   7.7727   1.1543   5.0934   1.6978 2.679289 2.053012 
1 1 1   13    2   22 o   4.5258   1.2636   19.580   15.796   19.344   18.658   20.177   29.675   4.3173   1.6105   4.7343   1.9476 -0.4170122 2.527184 
1 1 1   13    2   23 o   4.5560   1.1796   22.170   15.216   33.551   19.481   4.3629   24.367   5.2660   1.6577   3.8461   1.6786 1.419870 2.359163 
1 1 1   13    2   24 o   4.2877   1.1698   19.239   16.053   35.152   20.764  -4.4087   25.311   5.1289   1.7186   3.4465   1.5876 1.682359 2.339671 
1 1 1   13    2   25 f   3.3807   1.0387   0.8044   14.178 -17.6949   20.406   18.072   19.715   2.7359   1.3098   4.0255   1.6123 -1.289644 2.077318 
1 1 1   13    3    0 o   26.825   2.0653  746.294  109.293   0.0000   0.0000  746.294  109.293   26.825   2.0653   26.825   2.0653 -0.000000 0.000000 
1 1 1   13    3    1 o   16.307   1.0931  268.945   35.651   0.0000   0.0000  268.945   35.651  ?   ?    16.307   1.0931      ?      ? 
1 1 1   13    3    2 o   15.430   0.6573  239.381   18.910  237.975   22.894  242.400   33.545   15.383   0.7441   15.476   1.0837 -0.9345627E-01 1.314623 
1 1 1   13    3    3 o   13.644   0.5525  184.104   14.477  175.923   17.927  199.444   24.548   13.228   0.6776   14.060   0.8730 -0.8320370 1.105080 
1 1 1   13    3    4 o   4.7070   0.7191   23.417   6.5735   20.795   9.4827   25.842   9.1204   4.4399   1.0786   4.9741   0.9515 -0.5341506 1.438258 
1 1 1   13    3    5 o   8.0815   0.5576   67.277   8.5025   70.433   10.561   61.464   14.334   8.3692   0.6310   7.7939   0.9195 0.5752263 1.115200 
1 1 1   13    3    6 f   7.8243   0.4920   61.766   7.6978   60.671   10.788   62.901   10.987   7.7537   0.6957   7.8949   0.6958 -0.1412010 0.9839526 
1 1 1   13    3    7 f   8.7326   0.4868   78.102   8.3513   67.953   12.509   86.265   11.218   8.2048   0.7623   9.2604   0.6057 -1.055594 0.9736061 
1 1 1   13    3    8 o   9.3743   0.4612   88.871   8.6128   99.315   12.319   78.883   12.046   9.9181   0.6210   8.8305   0.6821 1.087596 0.9224511 
1 1 1   13    3    9 o   9.1454   0.4619   84.494   8.4351   89.229   11.865   79.656   11.994   9.4075   0.6306   8.8833   0.6751 0.5242414 0.9238006 
1 1 1   13    3   10 o   3.0502   0.8483   5.9697   7.5126   6.6289   9.7626   5.0125   11.764   3.0153   1.1558   3.0851   1.2420 -0.6973958E-01 1.696607 
1 1 1   13    3   11 f   6.3970   1.0305   41.185   11.821   52.600   22.721   36.948   13.841   6.9127   1.6635   5.8812   1.2169 1.031493 2.061080 
1 1 1   13    3   12 o   4.7418   0.9923   24.237   9.9757   26.233   12.555   20.820   16.428   4.9379   1.2655   4.5458   1.5287 0.3920770 1.984511 
1 1 1   13    3   13 o   8.4854   0.6077   73.358   10.306   75.331   14.463   71.323   14.689   8.6047   0.8404   8.3662   0.8779 0.2385893 1.215323 
1 1 1   13    3   14 o   5.7407   0.8918   39.070   9.8274   21.407   16.948   48.017   12.062   4.6116   1.5526   6.8697   0.8779 -2.258072 1.783649 
1 1 1   13    3   15 o   3.5702   0.9299  -1.5466   11.479 -30.0023   16.505   25.107   15.974   2.2632   1.1056   4.8773   1.4955 -2.614123 1.859828 
1 1 1   13    3   16 o   3.6938   1.0731   7.1529   12.684   7.5569   17.176   6.6682   18.812   3.6577   1.4905   3.7300   1.5441 -0.7222009E-01 2.146131 
1 1 1   13    3   17 o   5.6871   1.2135   34.876   13.904   34.903   16.229   34.800   26.957   5.6479   1.4341   5.7263   1.9580 -0.7840300E-01 2.427007 
1 1 1   13    3   18 o   4.2511   1.0348   8.9742   11.305  -3.4423   13.711   35.342   19.981   2.8108   1.2418   5.6914   1.6557 -2.880597 2.069626 
1 1 1   13    3   19 o   5.8049   1.1260   39.920   14.777   55.029   18.758   15.209   23.989   7.1023   1.3702   4.5075   1.7873 2.594893 2.252044 
1 1 1   13    3   20 o   3.9731   1.2310  -0.6974   15.135  -3.6710   16.921   11.200   33.846   3.1038   1.3750   4.8424   2.0424 -1.738650 2.462087 
1 1 1   13    3   21 o   4.1682   1.1134   15.207   12.594   14.966   16.604   15.533   19.325   4.0787   1.5197   4.2577   1.6276 -0.1790562 2.226752 
1 1 1   13    3   22 o   5.9314   1.2624   45.200   16.314   39.633   25.119   49.261   21.454   5.5618   1.8901   6.3010   1.6740 -0.7392082 2.524844 
1 1 1   13    3   23 o   5.5304   1.1891   37.041   14.229   38.319   21.708   36.079   18.842   5.5849   1.7485   5.4759   1.6121 0.1090226 2.378253 
1 1 1   13    3   24 o   4.6316   1.4095   22.634   23.466   20.058   31.370   25.908   35.358   4.4934   1.9329   4.7698   2.0520 -0.2763724 2.819026 
1 1 1   13    3   25 o   5.2930   1.3435   39.011   17.357   49.420   29.867   33.703   21.329   5.6278   2.0482   4.9582   1.7392 0.6696138 2.687012 
1 1 1   13    4    1 o   12.628   0.5616  161.603   13.933  154.900   21.590  166.387   18.239   12.393   0.8711   12.862   0.7090 -0.4698715 1.123175 
1 1 1   13    4    2 o   12.730   0.5906  164.333   14.737  168.259   19.168  158.656   23.046   12.928   0.7413   12.532   0.9195 0.3967152 1.181112 
1 1 1   13    4    3 o   11.720   0.5353  135.292   12.309  153.860   19.851  123.694   15.689   12.353   0.8035   11.086   0.7076 1.266740 1.070667 
1 1 1   13    4    4 o   15.524   0.5193  242.912   16.091  261.884   22.876  224.333   22.638   16.128   0.7092   14.920   0.7587 1.208290 1.038539 
1 1 1   13    4    5 o   17.340   0.4435  303.509   15.309  293.058   22.536  312.462   20.860   17.055   0.6607   17.624   0.5918 -0.5685081 0.8869831 
1 1 1   13    4    6 o   8.1156   0.5912   67.090   9.3686   68.531   12.088   64.923   14.826   8.2373   0.7337   7.9939   0.9273 0.2433472 1.182482 
1 1 1   13    4    7 o   15.045   0.4611  228.030   13.870  223.052   19.676  232.947   19.555   14.880   0.6612   15.209   0.6428 -0.3295431 0.9221615 
1 1 1   13    4    8 o   3.8660   0.8637   15.278   7.8121   8.6748   11.525   20.891   10.626   3.3242   1.2602   4.4078   1.1813 -1.083590 1.727334 
1 1 1   13    4    9 o   3.4713   0.9227   9.8093   8.4139   11.916   10.035   4.8231   15.439   3.5174   1.1947   3.4252   1.4064 0.9217882E-01 1.845321 
1 1 1   13    4   10 o   5.0300   0.7834   27.103   7.5877   27.739   9.9407   26.215   11.745   5.1207   1.0065   4.9393   1.2006 0.1813879 1.566726 
1 1 1   13    4   11 o   6.8261   0.6472   46.113   8.7094   38.272   11.292   57.628   13.684   6.1293   0.9211   7.5229   0.9095 -1.393603 1.294478 
1 1 1   13    4   12 o   6.7651   0.8155   47.506   10.552   50.596   16.910   45.535   13.504   6.8708   1.2776   6.6594   1.0139 0.2113061 1.631040 
1 1 1   13    4   13 o   2.9007   0.8808  -4.4280   9.9512 -17.1000   14.278   7.5424   13.877   2.3495   1.1167   3.4518   1.3623 -1.102305 1.761503 
1 1 1   13    4   14 o   5.5994   1.2689   27.518   15.204   17.764   17.969   52.100   28.527   4.3924   1.5902   6.8065   1.9778 -2.414053 2.537816 
1 1 1   13    4   15 o   4.9397   1.0832   22.215   11.210   36.510   20.430   16.057   13.409   5.8138   1.6693   4.0656   1.3810 1.748175 2.166455 
1 1 1   13    4   16 o   4.5384   0.9881   21.238   10.193   13.190   13.936   30.497   14.947   3.8167   1.3975   5.2600   1.3972 -1.443321 1.976180 
1 1 1   13    4   17 o   3.8603   1.0266   12.536   10.743   11.645   14.651   13.572   15.799   3.7586   1.4218   3.9620   1.4812 -0.2034388 2.053161 
1 1 1   13    4   18 o   6.8622   1.4343   51.207   19.665   57.877   36.785   48.539   23.269   7.1233   2.2818   6.6012   1.7384 0.5220852 2.868541 
1 1 1   13    4   19 o   5.0639   0.9568   27.139   12.472  -5.9571   19.582   49.727   16.178   3.2911   1.4673   6.8366   1.2283 -3.545539 1.913583 
1 1 1   13    4   20 o   4.4999   1.1749   17.532   15.045   2.0013   21.921   31.361   20.686   3.7211   1.6082   5.2788   1.7132 -1.557747 2.349733 
1 1 1   13    4   21 o   4.3152   1.2409   13.482   16.295   23.122   26.985   7.9498   20.442   4.8218   1.9007   3.8085   1.5958 1.013266 2.481803 
1 1 1   13    4   22 o   3.4984   1.1224  -1.7264   16.150  -1.7694   28.098  -1.7053   19.736   3.7489   1.7063   3.2479   1.4587 0.5010073 2.244864 
1 1 1   13    4   23 o   5.2168   1.4187   16.709   17.453   69.196   40.395   4.6619   19.353   6.8866   2.3948   3.5471   1.5218 3.339442 2.837391 
1 1 1   13    4   24 f   3.9514   1.1477   11.902   14.734   24.871   22.582   2.2886   19.443   4.5498   1.7543   3.3530   1.4802 1.196785 2.295366 
1 1 1   13    4   25 f   4.2181   1.2957   14.822   19.926   10.391   25.663   21.548   31.620   3.9337   1.7196   4.5025   1.9387 -0.5688145 2.591458 
1 1 1   13    5    0 o   2.7314   1.0348   9.5603   8.4632   16.339   11.793   2.3623   12.152   3.3162   1.5690   2.1466   1.3498 -0.000000 0.000000 
1 1 1   13    5    1 o   5.5115   0.8916   33.303   9.5930   38.346   12.033   24.509   15.891   6.1543   0.9776   4.8687   1.4914 1.285604 1.783263 
1 1 1   13    5    2 o   3.6949   0.7434   13.051   6.7096   23.965   9.2727   1.0555   9.7208   4.7767   1.0026   2.6131   1.0979 2.163636 1.486806 
1 1 1   13    5    3 o   2.8582   0.7229   5.8018   5.8300  -2.1306   8.7784   12.062   7.7981   2.2801   1.0010   3.4363   1.0432 -1.156264 1.445735 
1 1 1   13    5    4 o   7.1312   0.6477   51.572   9.0654   51.503   11.745   51.674   14.258   7.1350   0.8231   7.1273   1.0002 0.7737637E-02 1.295329 
1 1 1   13    5    5 o   5.7582   0.7232   37.384   7.3860   26.808   12.699   42.790   9.0796   5.0056   1.2673   6.5109   0.6973 -1.505316 1.446444 
1 1 1   13    5    6 o   3.8972   0.8769   15.405   7.6505   13.724   12.049   16.541   9.9027   3.8084   1.3088   3.9859   1.1673 -0.1774752 1.753774 
1 1 1   13    5    7 o   7.7229   0.8662   64.860   11.036   58.900   21.916   66.885   12.774   7.3322   1.5433   8.1137   0.7872 -0.7815514 1.732489 
1 1 1   13    5    8 o   11.090   0.4632  124.276   10.244  126.837   14.045  121.366   14.974   11.216   0.6261   10.963   0.6829 0.2529907 0.9264553 
1 1 1   13    5    9 o   5.3227   0.8399   30.673   8.6749   32.871   11.587   27.870   13.085   5.5653   1.0800   5.0801   1.2865 0.4852490 1.679742 
1 1 1   13    5   10 o   3.7581   0.8726   14.377   7.8937   5.8925   13.376   18.911   9.7777   3.3008   1.3259   4.2154   1.1347 -0.9146173 1.745171 
1 1 1   13    5   11 o   3.3253   0.7579   9.4078   6.8796  -4.0765   10.634   19.115   9.0222   2.4130   1.0781   4.2376   1.0656 -1.824622 1.515883 
1 1 1   13    5   12 f   5.5657   1.6173   34.100   19.074   0.0000   0.0000   34.100   19.074  ?   ?    5.5657   1.6173      ?      ? 
1 1 1   13    5   13 o   3.6281   1.0498   5.9818   12.087   8.8763   15.701   1.7717   18.936   3.6865   1.4509   3.5697   1.5177 0.1168008 2.099684 
1 1 1   13    5   14 o   3.4783   0.9202   9.8158   8.6768   12.097   11.540   6.8488   13.160   3.6158   1.2783   3.3408   1.3241 0.2750249 1.840450 
1 1 1   13    5   15 f   4.9600   1.1466   21.243   12.922   12.253   15.845   39.100   22.332   3.9214   1.4798   5.9986   1.7519 -2.077193 2.293244 
1 1 1   13    5   16 o   7.6222   1.0727   56.742   13.577   52.113   15.290   74.000   29.522   7.1193   1.0738   8.1251   1.8572 -1.005818 2.145315 
1 1 1   13    5   17 o   7.2582   0.8172   54.466   11.435   43.771   14.989   69.355   17.685   6.3565   1.2234   8.1599   1.0837 -1.803383 1.634341 
1 1 1   13    5   18 o   5.8279   1.1144   40.393   14.017   20.709   23.276   51.593   17.558   4.7635   1.7945   6.8923   1.3218 -2.128861 2.228744 
1 1 1   13    5   19 o   3.5788   1.0085   6.9494   10.159   5.3420   12.210   10.565   18.312   3.1659   1.2686   3.9917   1.5682 -0.8257382 2.017091 
1 1 1   13    5   20 o   5.0269   1.1983   25.142   15.288   9.7230   21.076   42.266   22.210   4.0164   1.6455   6.0375   1.7425 -2.021082 2.396671 
1 1 1   13    5   21 o   4.7585   1.2106   26.834   14.691   26.490   21.455   27.138   20.158   4.7451   1.7346   4.7720   1.6893 -0.2689695E-01 2.421235 
1 1 1   13    5   22 o   4.2082   1.1344   20.214   13.802   10.326   20.661   28.183   18.548   3.7279   1.5852   4.6884   1.6232 -0.9604812 2.268787 
1 1 1   13    5   23 o   5.9725   1.2927   44.606   18.980   71.843   26.950   17.800   26.736   7.5010   1.8159   4.4440   1.8403 3.057011 2.585391 
1 1 1   13    5   24 o   4.9504   1.3357   32.113   18.303   35.489   27.353   29.376   24.629   5.1078   1.9402   4.7930   1.8362 0.3148136 2.671332 
1 1 1   13    5   25 o   5.8607   1.2079   48.378   16.912   22.105   27.349   64.646   21.521   4.5046   1.8630   7.2168   1.5380 -2.712273 2.415878 
1 1 1   13    6    0 o   4.9052   1.3036   33.219   12.108   36.700   16.670   29.332   17.615   5.3121   1.7632   4.4982   1.9207 -0.000000 0.000000 
1 1 1   13    6    1 o   12.064   0.7098  147.079   17.085  159.100   25.205  136.862   23.238   12.517   1.0068   11.611   1.0007 0.9066639 1.419516 
1 1 1   13    6    2 o   11.843   0.6521  146.186   14.454  130.400   24.562  154.549   17.877   11.308   1.0860   12.378   0.7221 -1.069608 1.304182 
1 1 1   13    6    3 o   5.1521   0.7885   27.915   7.7739   29.521   12.263   26.835   10.052   5.2625   1.1927   5.0416   1.0317 0.2208848 1.576948 
1 1 1   13    6    4 o   8.3491   0.5067   72.858   8.1563   56.982   12.358   85.111   10.857   7.5021   0.8236   9.1962   0.5903 -1.694132 1.013317 
1 1 1   13    6    5 o   6.1096   0.7928   38.243   9.4415   32.669   12.658   45.232   14.175   5.5540   1.1762   6.6652   1.0633 -1.111137 1.585580 
1 1 1   13    6    6 o   5.2680   0.7497   28.738   7.2192   29.909   13.009   28.216   8.6781   5.2677   1.2530   5.2683   0.8236 -0.5645752E-03 1.499456 
1 1 1   13    6    7 o   9.3304   0.5675   87.519   10.240   91.547   16.941   85.200   12.853   9.4818   0.8933   9.1791   0.7002 0.3027658 1.135023 
1 1 1   13    6    8 o   5.8593   0.6427   36.077   7.2018   40.163   9.6985   31.056   10.753   6.2950   0.7703   5.4236   1.0289 0.8713551 1.285350 
1 1 1   13    6    9 o   4.8249   0.8519   23.234   8.1699   34.741   13.339   16.326   10.335   5.6952   1.2085   3.9545   1.2010 1.740764 1.703782 
1 1 1   13    6   10 o   5.8803   0.8142   41.855   8.5234   22.965   15.073   50.735   10.334   4.6793   1.4557   7.0813   0.7297 -2.402026 1.628372 
1 1 1   13    6   11 o   2.7741   1.0986   4.5393   9.0545   4.5393   9.0545   0.0000   0.0000   2.7741   1.0986  ?   ?       ?      ? 
1 1 1   13    6   12 f   3.3566   0.9785   5.3895   9.9641  -5.8073   20.375   8.9091   11.423   3.3675   1.4994   3.3457   1.2578 0.2180743E-01 1.957068 
1 1 1   13    6   13 o   5.9721   0.8208   40.371   9.3058   52.555   12.304   24.086   14.225   7.1898   0.8557   4.7545   1.4010 2.435281 1.641613 
1 1 1   13    6   14 o   5.7042   1.1491   28.775   14.538   60.042   24.318   11.386   18.135   7.3933   1.6824   4.0152   1.5655 3.378098 2.298103 
1 1 1   13    6   15 o   5.6141   1.0111   35.196   11.397   31.649   16.973   38.108   15.379   5.3381   1.5179   5.8901   1.3362 -0.5520167 2.022191 
1 1 1   13    6   16 o   3.7293   1.1177   3.0032   14.396   10.149   17.298 -13.1000   25.967   3.8696   1.5229   3.5891   1.6362 0.2804322 2.235303 
1 1 1   13    6   17 o   4.7319   0.9596   12.937   11.560  -7.4595   14.386   50.097   19.419   2.6998   1.2258   6.7641   1.4768 -4.064245 1.919268 
1 1 1   13    6   18 o   4.8214   1.2904   21.780   15.349   22.829   17.404   18.111   32.560   4.6474   1.5733   4.9954   2.0458 -0.3479557 2.580798 
1 1 1   13    6   19 o   4.5238   1.1264   19.710   13.138   26.813   16.150   5.8102   22.593   5.0100   1.4968   4.0377   1.6835 0.9722691 2.252712 
1 1 1   13    6   20 o   7.4667   1.6861   62.138   24.583   62.138   24.583   0.0000   0.0000   7.4667   1.6861  ?   ?       ?      ? 
1 1 1   13    6   21 f   7.2262   1.3100   77.527   21.765   13.583   45.804   96.175   24.735   5.1036   2.2615   9.3487   1.3229 -4.245132 2.619997 
1 1 1   13    6   22 o   5.4740   1.3769   44.941   21.313   56.610   24.320   6.2995   44.255   6.4685   1.8091   4.4796   2.0761 1.988886 2.753702 
1 1 1   13    6   23 o   4.8846   1.1956   29.623   15.494   12.646   22.793   44.208   21.127   3.9672   1.6748   5.8019   1.7067 -1.834768 2.391195 
1 1 1   13    6   24 o   4.8044   1.4106   29.857   22.275   30.889   30.053   28.600   33.182   4.8346   1.9710   4.7742   2.0184 0.6034756E-01 2.821137 
1 1 1   13    6   25 o   7.6514   1.4223   73.172   24.237   32.100   30.496  143.600   39.935   5.0257   2.0080   10.277   2.0149 -5.251348 2.844635 
1 1 1   13    7    0 o   7.5914   1.0024   61.084   14.481   61.084   14.481   0.0000   0.0000   7.5914   1.0024   7.5914   1.0024 -0.000000 0.000000 
1 1 1   13    7    1 o   10.579   0.8243  123.829   12.849  128.886   14.218  101.284   30.018   11.310   0.6285   9.8474   1.5242 1.462687 1.648690 
1 1 1   13    7    2 o   3.3670   0.7433   11.516   5.7222   14.762   7.6248   7.3300   8.6582   3.7441   0.9995   2.9899   1.1005 0.7542615 1.486681 
1 1 1   13    7    3 o   13.392   0.4564  180.565   12.224  182.027   17.275  179.099   17.300   13.447   0.6423   13.338   0.6485 0.1094227 0.9127887 
1 1 1   13    7    4 o   6.0760   0.9050   35.402   9.2108   45.300   19.997   32.736   10.377   6.4714   1.5627   5.6806   0.9134 0.7907686 1.810040 
1 1 1   13    7    5 o   12.489   0.4749  158.534   11.610  154.294   18.273  161.404   15.034   12.333   0.7409   12.646   0.5944 -0.3131380 0.9498432 
1 1 1   13    7    6 o   4.1464   0.7537   18.696   6.3246   14.656   9.7825   21.597   8.2903   3.7722   1.1726   4.5207   0.9473 -0.7484312 1.507414 
1 1 1   13    7    7 o   8.2846   0.5676   69.591   9.3992   66.409   13.196   72.868   13.391   8.0905   0.8155   8.4786   0.7897 -0.3881559 1.135214 
1 1 1   13    7    8 o   8.7226   0.4904   76.809   8.4726   63.183   11.642   92.153   12.354   7.8954   0.7373   9.5499   0.6468 -1.654496 0.9807691 
1 1 1   13    7    9 f   6.1892   0.8018   39.306   9.2641   37.540   11.421   42.704   15.839   6.0673   0.9412   6.3111   1.2982 -0.2438149 1.603508 
1 1 1   13    7   10 o   3.3461   0.8742   7.9898   7.4853   4.7478   9.2042   14.322   12.863   2.8103   1.1094   3.8818   1.3513 -1.071498 1.748329 
1 1 1   13    7   11 o   3.4456   1.0113   4.9716   11.119  -4.6000   20.531   8.9441   13.227   3.4121   1.5129   3.4790   1.3423 -0.6685877E-01 2.022559 
1 1 1   13    7   12 o   3.6501   0.9600   10.538   9.3068   7.7826   12.233   14.324   14.341   3.3327   1.2895   3.9676   1.4226 -0.6349142 1.920057 
1 1 1   13    7   13 o   4.7838   1.4038   24.489   14.309   24.489   14.309   0.0000   0.0000   4.7838   1.4038  ?   ?       ?      ? 
1 1 1   13    7   14 o   6.1126   0.9552   41.298   11.715   25.389   17.545   54.096   15.736   4.9490   1.5749   7.2762   1.0814 -2.327192 1.910374 
1 1 1   13    7   15 o   5.9445   1.0885   39.372   11.576   35.900   24.805   40.339   13.089   5.7302   1.8768   6.1588   1.1031 -0.4285707 2.176979 
1 1 1   13    7   16 o   5.9847   0.9987   39.865   11.847   32.230   17.188   46.774   16.350   5.3997   1.5247   6.5698   1.2904 -1.170104 1.997450 
1 1 1   13    7   17 f   5.1832   1.1689   28.569   13.560   26.742   21.346   29.804   17.557   5.1137   1.7424   5.2528   1.5587 -0.1390533 2.337823 
1 1 1   13    7   18 o   3.8906   1.1060   2.0427   14.551   22.585   21.141 -16.4487   20.058   4.8170   1.7273   2.9643   1.3818 1.852731 2.212007 
1 1 1   13    7   19 o   6.8682   1.0016   48.479   13.476   32.175   17.223   74.222   21.641   5.3688   1.5298   8.3675   1.2932 -2.998634 2.003160 
1 1 1   13    7   20 o   5.9561   1.2136   44.875   17.925  -4.4000   34.885   62.552   20.895   4.3777   1.9546   7.5346   1.4391 -3.156918 2.427218 
1 1 1   13    7   21 o   4.1639   1.1496   5.8269   17.308   35.911   22.808 -35.0258   26.578   5.3872   1.8012   2.9407   1.4290 2.446589 2.299210 
1 1 1   13    7   22 o   3.4841   1.0333   3.8507   12.859  -8.9224   18.906   14.847   17.541   2.9872   1.3746   3.9810   1.5431 -0.9937158 2.066538 
1 1 1   13    7   23 o   3.7844   1.1480   6.1248   15.349   24.171   25.249  -4.4547   19.332   4.5004   1.8168   3.0684   1.4038 1.432031 2.295964 
1 1 1   13    7   24 o   3.9234   1.1789   13.343   15.792   19.626   25.252   9.3077   20.238   4.2281   1.7727   3.6187   1.5545 0.6094236 2.357728 
1 1 1   13    8    0 o   7.2185   1.0612   61.497   12.272   53.054   21.268   65.712   15.026   6.5424   1.8749   7.8945   0.9946 -0.000000 0.000000 
1 1 1   13    8    1 o   2.2835   1.0160  -3.3466   9.3379   0.0000   0.0000  -3.3466   9.3379  ?   ?    2.2835   1.0160      ?      ? 
1 1 1   13    8    2 o   5.0476   0.9807   21.999   8.0151   19.286   8.7143   36.900   20.422   4.2628   1.0330   5.8323   1.6672 -1.569577 1.961305 
1 1 1   13    8    3 o   3.3191   0.7282   9.7431   6.4458  -2.9861   9.7578   19.598   8.5857   2.3511   1.0427   4.2872   1.0167 -1.936128 1.456343 
1 1 1   13    8    5 o   4.4352   0.7936   20.355   7.4558   10.582   10.223   31.460   10.898   3.4064   1.2033   5.4639   1.0351 -2.057457 1.587250 
1 1 1   13    8    6 o   3.4170   0.8387   9.7838   7.7108   0.0979   11.571   17.522   10.342   2.7569   1.1796   4.0772   1.1926 -1.320373 1.677430 
1 1 1   13    8    7 o   3.4481   0.8519   10.953   7.0934   12.322   11.387   10.085   9.0679   3.6234   1.2708   3.2729   1.1348 0.3504879 1.703737 
1 1 1   13    8    8 o   5.1827   0.9200   28.929   9.5229   29.691   13.497   28.173   13.439   5.2507   1.2936   5.1147   1.3084 0.1360035 1.839960 
1 1 1   13    8    9 o   5.8335   0.9010   35.173   10.555   50.542   15.856   22.943   14.144   7.0100   1.1309   4.6570   1.4029 2.353020 1.802003 
1 1 1   13    8   10 o   3.3589   1.2088   10.137   10.364   0.0000   0.0000   10.137   10.364  ?   ?    3.3589   1.2088      ?      ? 
1 1 1   13    8   11 o   4.1690   0.9816   17.600   9.7555   10.883   15.870   21.681   12.368   3.8229   1.4716   4.5151   1.2995 -0.6922038 1.963286 
1 1 1   13    8   12 o   3.6538   0.9756   10.262   10.115   0.2301   16.752   16.019   12.690   3.2954   1.4149   4.0123   1.3435 -0.7169051 1.951149 
1 1 1   13    8   13 o   4.9909   1.0554   28.255   11.948   9.2524   22.083   36.121   14.208   4.1729   1.6940   5.8089   1.2592 -1.636034 2.110760 
1 1 1   13    8   14 o   7.3257   0.6953   55.191   10.160   52.707   13.775   58.153   15.046   7.1503   0.9633   7.5012   1.0029 -0.3509045 1.390556 
1 1 1   13    8   15 o   4.7208   1.2087   20.884   15.210   29.036   18.442   3.5435   26.897   5.2082   1.6086   4.2335   1.8046 0.9747133 2.417439 
1 1 1   13    8   16 o   4.3913   1.8944   3.4450   30.306   0.0000   0.0000   3.4450   30.306  ?   ?    4.3913   1.8944      ?      ? 
1 1 1   13    8   17 o   5.1886   1.1570   29.589   13.179   28.726   21.675   30.096   16.600   5.1688   1.7558   5.2084   1.5074 -0.3968716E-01 2.314079 
1 1 1   13    8   18 o   5.0898   1.2562   26.332   16.122   35.170   18.249  -5.1000   34.414   5.7054   1.5562   4.4743   1.9725 1.231083 2.512481 
1 1 1   13    8   19 o   5.9491   1.4866   37.482   20.945   30.629   25.421   51.971   36.962   5.3254   1.8957   6.5728   2.2904 -1.247468 2.973184 
1 1 1   13    8   20 o   4.7240   1.3232   22.935   19.984   1.0000   31.682   37.430   25.754   4.0562   1.8325   5.3918   1.9093 -1.335625 2.646411 
1 1 1   13    8   21 o   3.6158   1.0847   5.8864   14.277   19.041   20.350  -6.8645   20.035   4.1758   1.6492   3.0557   1.4094 1.120098 2.169346 
1 1 1   13    8   22 o   4.1994   1.2345   12.146   17.156   22.492   25.985   4.1513   22.841   4.6662   1.8570   3.7327   1.6273 0.9334729 2.469080 
1 1 1   13    8   23 o   4.5424   1.3506   19.848   22.040  -1.2483   34.186   34.853   28.831   3.9894   1.8403   5.0954   1.9774 -1.105983 2.701260 
1 1 1   13    8   24 o   5.0337   1.2358   32.970   15.120   26.058   19.732   42.798   23.530   4.5382   1.6628   5.5292   1.8288 -0.9909887 2.471697 
1 1 1   13    9    1 o   2.8562   1.1515   4.1340   10.127   0.0000   0.0000   4.1340   10.127  ?   ?    2.8562   1.1515      ?      ? 
1 1 1   13    9    2 o   2.3044   0.6890  -1.7951   6.1370 -15.2566   10.453   5.2855   7.5811   1.9242   0.9255   2.6846   1.0210 -0.7603936 1.378053 
1 1 1   13    9    3 o   6.4092   0.6623   41.371   8.3078   39.755   10.613   43.928   13.351   6.2595   0.8477   6.5589   1.0178 -0.2994475 1.324580 
1 1 1   13    9    4 o   4.9690   0.9497   27.710   10.195   36.546   13.132   14.300   16.177   5.8647   1.1606   4.0733   1.5035 1.791347 1.899376 
1 1 1   13    9    5 o   13.050   0.4797  171.522   12.296  168.365   15.892  176.233   19.411   12.914   0.6153   13.186   0.7360 -0.2716370 0.9593211 
1 1 1   13    9    6 o   4.3394   0.7995   21.927   8.8506  -8.5000   16.606   33.999   10.460   2.9040   1.3179   5.7749   0.9056 -2.870862 1.599094 
1 1 1   13    9    7 o   14.108   0.4551  201.665   12.766  209.479   17.358  192.459   18.840   14.415   0.6021   13.802   0.6825 0.6137772 0.9101483 
1 1 1   13    9    8 o   5.1284   0.8301   26.806   7.9635   23.931   9.7164   32.689   13.899   4.7447   1.0516   5.5120   1.2846 -0.7673016 1.660108 
1 1 1   13    9    9 o   2.6198   0.7955  -1.5226   7.9584   5.5715   9.4600 -18.7016   14.721   2.8950   1.1301   2.3447   1.1198 0.5503247 1.590956 
1 1 1   13    9   10 o   4.9053   0.9190   29.531   10.374   39.379   11.898  -1.7000   21.187   6.2092   0.9581   3.6013   1.5687 2.607966 1.838099 
1 1 1   13    9   11 o   7.8586   0.6254   62.824   9.8240   60.121   13.784   65.615   14.006   7.6849   0.8968   8.0322   0.8718 -0.3473015 1.250728 
1 1 1   13    9   12 o   5.3105   0.8975   30.447   9.2666   29.500   14.722   31.069   11.925   5.2233   1.3863   5.3977   1.1404 -0.1744614 1.795050 
1 1 1   13    9   13 o   6.0766   1.0047   39.661   12.120   29.888   16.709   50.513   17.607   5.2747   1.5082   6.8785   1.3280 -1.603734 2.009488 
1 1 1   13    9   14 o   5.1218   0.9186   31.940   10.401   6.5163   19.217   42.474   12.370   3.8038   1.5663   6.4399   0.9604 -2.636104 1.837290 
1 1 1   13    9   15 o   4.1735   0.9997   16.208   11.422   28.556   14.562  -3.5387   18.415   5.0978   1.3900   3.2492   1.4371 1.848655 1.999340 
1 1 1   13    9   16 o   5.3448   1.1758   29.822   13.832   24.634   18.151   37.008   21.361   4.8770   1.6059   5.8127   1.7179 -0.9357057 2.351623 
1 1 1   13    9   17 o   4.4884   1.0790   20.417   11.633   17.153   16.298   23.806   16.609   4.2375   1.5169   4.7393   1.5348 -0.5018311 2.157909 
1 1 1   13    9   18 o   5.7235   1.1248   37.190   14.186   20.154   21.397   50.551   18.949   4.6619   1.7275   6.7851   1.4409 -2.123159 2.249517 
1 1 1   13    9   19 o   4.9307   1.1808   13.492   13.438   49.884   26.970   1.4732   15.499   6.6338   1.9218   3.2275   1.3727 3.406336 2.361654 
1 1 1   13    9   20 o   3.6684   1.0895   6.5779   13.634   0.3308   21.111   11.048   17.857   3.5247   1.5497   3.8121   1.5318 -0.2873485 2.178986 
1 1 1   13    9   21 o   3.3743   1.0996  -6.5379   16.662  -6.2662   27.322  -6.6988   21.024   3.5803   1.6493   3.1683   1.4548 0.4120052 2.199266 
1 1 1   13    9   22 o   6.1658   1.1786   51.476   16.125   69.351   21.706   29.461   24.088   7.5229   1.4954   4.8087   1.8222 2.714136 2.357202 
1 1 1   13    9   23 o   3.7275   1.5931   10.009   21.061   0.0000   0.0000   10.009   21.061  ?   ?    3.7275   1.5931      ?      ? 
1 1 1   13    9   24 o   4.6827   1.3313   9.6032   18.521  -9.5119   21.746   60.100   35.345   3.1179   1.4486   6.2475   2.2341 -3.129582 2.662629 
1 1 1   13   10    0 o   10.158   1.5880  113.096   29.911   0.0000   0.0000  113.096   29.911   10.158   1.5880   10.158   1.5880 -0.000000 0.000000 
1 1 1   13   10    1 o   19.421   0.9036  374.793   29.170  361.623   32.868  423.641   63.300   18.847   0.8720   19.995   1.5829 -1.148365 1.807189 
1 1 1   13   10    2 o   10.565   0.8439  118.625   14.227  120.880   16.006  110.143   31.043   10.923   0.7327   10.208   1.5205 0.7142410 1.687810 
1 1 1   13   10    3 o   16.876   0.4863  286.929   16.245  297.138   25.014  279.483   21.364   17.122   0.7305   16.631   0.6423 0.4912434 0.9726880 
1 1 1   13   10    4 o   6.4398   0.6131   42.164   7.8645   47.547   11.349   37.191   10.909   6.8395   0.8296   6.0400   0.9030 0.7995033 1.226283 
1 1 1   13   10    5 o   9.2596   0.5157   86.411   9.5188   96.896   13.917   77.196   13.048   9.7879   0.7109   8.7313   0.7472 1.056610 1.031380 
1 1 1   13   10    6 o   4.7115   0.8652   26.927   9.3001   36.393   10.855   0.8000   18.034   5.9785   0.9078   3.4446   1.4732 2.533838 1.730459 
1 1 1   13   10    7 o   6.4372   0.6053   42.171   7.6976   42.390   10.147   41.875   11.815   6.4653   0.7847   6.4091   0.9217 0.5623102E-01 1.210514 
1 1 1   13   10    8 o   9.0954   0.6445   85.468   11.261   87.790   14.207   81.544   18.471   9.2939   0.7643   8.8969   1.0381 0.3969717 1.289090 
1 1 1   13   10    9 o   10.540   0.5804  112.864   12.229  110.668   17.438  114.988   17.153   10.436   0.8355   10.643   0.8058 -0.2076216 1.160776 
1 1 1   13   10   10 o   9.9546   0.6214   95.141   11.099  113.808   21.821   88.626   12.891   10.544   1.0347   9.3652   0.6882 1.178775 1.242733 
1 1 1   13   10   11 o   3.2548   1.2598   7.4410   11.680   0.0000   0.0000   7.4410   11.680  ?   ?    3.2548   1.2598      ?      ? 
1 1 1   13   10   12 o   3.5071   0.9738   7.3314   9.8065   4.8656   12.565   11.174   15.686   3.1692   1.2808   3.8450   1.4672 -0.6758006 1.947613 
1 1 1   13   10   13 o   4.7612   1.2631   13.249   15.371   41.242   29.440   2.7592   18.022   6.0367   2.0463   3.4857   1.4813 2.550933 2.526146 
1 1 1   13   10   14 o   4.0241   1.1281   9.8351   11.076   8.3214   12.298   16.339   25.492   3.3632   1.2953   4.6851   1.8472 -1.321800 2.256103 
1 1 1   13   10   15 o   6.0929   1.2005   39.731   14.109   39.731   14.109   0.0000   0.0000   6.0929   1.2005  ?   ?       ?      ? 
1 1 1   13   10   16 f   5.1253   1.1622   4.7766   14.065   68.605   30.257 -12.8182   15.886   7.6098   1.9720   2.6408   1.2306 4.968945 2.324459 
1 1 1   13   10   17 o   4.8172   1.1281   21.760   14.142   1.9861   21.498   36.846   18.778   3.8020   1.6168   5.8324   1.5735 -2.030358 2.256108 
1 1 1   13   10   18 o   3.8802   1.1243  -1.4074   15.801   24.634   22.755 -25.6590   21.959   4.9066   1.7874   2.8539   1.3643 2.052761 2.248614 
1 1 1   13   10   19 o   3.3343   1.0702  -4.6213   15.327  -2.6881   23.453  -6.0625   20.250   3.5029   1.5801   3.1657   1.4439 0.3371387 2.140454 
1 1 1   13   10   20 o   4.2834   1.2301   18.524   16.743   7.6093   28.057   24.561   20.867   4.0226   1.7768   4.5442   1.7016 -0.5216813 2.460140 
1 1 1   13   10   21 o   4.1885   1.2417   13.782   15.276   17.608   16.623  -6.9885   38.728   4.1238   1.5237   4.2532   1.9609 -0.1293983 2.483307 
1 1 1   13   10   22 o   4.2880   1.2367   9.0334   17.553 -11.2457   22.101   43.676   28.886   3.0711   1.4378   5.5049   2.0126 -2.433823 2.473460 
1 1 1   13   10   23 o   4.5358   1.2787   18.142   22.036 -38.6000   36.357   51.092   27.705   3.2862   1.6127   5.7855   1.9849 -2.499349 2.557438 
1 1 1   13   11    0 o   7.2470   1.7563   62.306   22.063   62.306   22.063   0.0000   0.0000   7.2470   1.7563   7.2470   1.7563 -0.000000 0.000000 
1 1 1   13   11    1 o   5.6825   1.0943   34.572   12.825   42.620   19.171   28.052   17.255   6.2427   1.5440   5.1223   1.5510 1.120398 2.188523 
1 1 1   13   11    2 o   5.1703   0.9617   24.890   9.8991   16.005   12.011   43.703   17.478   3.9860   1.3060   6.3545   1.4119 -2.368550 1.923348 
1 1 1   13   11    3 o   5.7462   0.7715   34.645   8.5999   45.183   12.464   25.070   11.881   6.6572   0.9361   4.8351   1.2267 1.822090 1.543075 
1 1 1   13   11    4 o   7.4260   0.6010   56.115   8.8479   46.953   12.320   65.874   12.715   6.7908   0.9071   8.0611   0.7887 -1.270281 1.202013 
1 1 1   13   11    5 o   12.667   0.5942  163.297   15.017  167.831   20.708  158.268   21.809   12.861   0.8050   12.473   0.8742 0.3879147 1.188423 
1 1 1   13   11    6 o   5.2953   0.8580   30.615   8.8028   32.933   11.449   27.264   13.768   5.5720   1.0662   5.0186   1.3446 0.5533295 1.715984 
1 1 1   13   11    7 o   8.6548   0.6308   74.950   10.800   91.488   16.635   62.897   14.201   9.4659   0.8787   7.8437   0.9052 1.622205 1.261554 
1 1 1   13   11    8 o   7.3275   0.7542   57.554   10.151   49.632   16.666   62.226   12.800   6.8248   1.2677   7.8302   0.8173 -1.005400 1.508311 
1 1 1   13   11    9 o   8.4834   0.5099   72.812   8.6507   72.197   12.232   73.427   12.236   8.4472   0.7240   8.5196   0.7181 -0.7243729E-01 1.019750 
1 1 1   13   11   10 o   8.8676   0.6002   79.972   10.645   80.905   15.098   79.050   15.010   8.9195   0.8464   8.8158   0.8513 0.1036739 1.200443 
1 1 1   13   11   11 o   7.7357   0.6558   60.164   10.032   64.898   15.611   56.834   13.094   7.9855   0.9775   7.4860   0.8746 0.4995604 1.311617 
1 1 1   13   11   12 o   5.8813   0.9053   38.501   10.169   41.495   12.715   33.186   16.939   6.3221   1.0056   5.4406   1.5056 0.8815117 1.810562 
1 1 1   13   11   13 f   7.6325   0.7453   59.733   11.365   56.355   15.716   63.437   16.454   7.4053   1.0612   7.8597   1.0467 -0.4543877 1.490530 
1 1 1   13   11   14 o   4.2263   1.1602   12.718   14.446   22.282   20.679   3.6013   20.190   4.7468   1.7077   3.7058   1.5710 1.040942 2.320388 
1 1 1   13   11   15 o   5.1259   1.9205   24.903   26.590   0.0000   0.0000   24.903   26.590  ?   ?    5.1259   1.9205      ?      ? 
1 1 1   13   11   16 f   4.5449   1.1331   15.834   13.651   2.6099   18.167   32.983   20.688   3.5454   1.4959   5.5444   1.7023 -1.998993 2.266147 
1 1 1   13   11   17 o   4.9821   1.2084   26.243   14.307   28.519   22.662   24.735   18.447   5.1555   1.7936   4.8087   1.6198 0.3467712 2.416807 
1 1 1   13   11   18 o   6.3618   1.3872   48.440   19.919   57.836   23.867   26.871   36.162   7.1607   1.6932   5.5628   2.1980 1.597819 2.774487 
1 1 1   13   11   19 o   4.3592   1.1423   16.474   14.552   32.757   20.294  -0.7590   20.877   5.2565   1.6960   3.4618   1.5307 1.794723 2.284608 
1 1 1   13   11   20 o   3.8730   1.2358  -0.4914   20.333   12.236   30.412 -10.7802   27.344   4.2873   1.8731   3.4587   1.6127 0.8285840 2.471690 
1 1 1   13   11   21 o   4.7396   1.2954   26.078   16.203   32.900   30.456   23.386   19.135   5.0421   2.0092   4.4372   1.6357 0.6049690 2.590837 
1 1 1   13   11   22 o   3.7569   1.1948   2.7286   18.699  -3.6028   25.017   10.743   28.147   3.4578   1.5874   4.0559   1.7862 -0.5981510 2.389663 
1 1 1   13   11   23 o   4.2947   1.1783   18.239   14.683   8.1294   19.175   32.568   22.829   3.5939   1.5276   4.9955   1.7945 -1.401537 2.356688 
1 1 1   13   12    0 o   12.174   0.8883  155.913   18.131  156.609   21.095  153.944   35.470   12.375   0.8619   11.973   1.5535 -0.000000 0.000000 
1 1 1   13   12    1 o   16.758   0.8556  285.122   24.982  280.005   28.863  300.407   49.883   16.593   0.8697   16.924   1.4737 -0.3310909 1.711238 
1 1 1   13   12    2 o   8.3652   0.9286   77.233   13.938   84.627   17.288   63.500   23.561   9.1060   0.9493   7.6244   1.5963 1.481597 1.857205 
1 1 1   13   12    3 o   5.1593   1.0704   27.644   12.313   16.142   16.962   40.455   17.902   4.2325   1.5430   6.0861   1.4841 -1.853597 2.140895 
1 1 1   13   12    4 o   4.9621   0.9685   26.580   9.8818   25.415   13.255   28.037   14.827   4.8461   1.3281   5.0782   1.4098 -0.2320795 1.936909 
1 1 1   13   12    5 o   10.204   0.5905  105.787   12.023  101.317   16.347  111.056   17.746   9.9738   0.8195   10.435   0.8503 -0.4611063 1.180953 
1 1 1   13   12    6 o   5.9378   0.6931   35.988   7.9491   28.820   10.595   45.220   12.024   5.2138   1.0523   6.6619   0.9024 -1.448128 1.386261 
1 1 1   13   12    7 o   8.4794   0.5516   73.782   9.2181   65.742   13.775   80.303   12.405   8.0443   0.8562   8.9145   0.6958 -0.8701382 1.103265 
1 1 1   13   12    8 o   5.5959   0.9216   33.954   10.031   35.022   13.144   32.466   15.522   5.7240   1.1871   5.4678   1.4102 0.2562718 1.843291 
1 1 1   13   12    9 o   8.9913   0.5677   81.360   10.161   75.059   13.600   89.323   15.288   8.6024   0.7904   9.3801   0.8149 -0.7776947 1.135301 
1 1 1   13   12   10 o   6.9985   0.7551   50.088   10.176   63.209   15.237   39.524   13.673   7.8815   0.9667   6.1154   1.1603 1.766135 1.510224 
1 1 1   13   12   11 o   5.3764   1.0632   32.094   11.768   34.270   18.164   30.521   15.448   5.5169   1.5707   5.2359   1.4333 0.2809234 2.126428 
1 1 1   13   12   12 o   14.268   0.5305  206.651   14.857  204.581   23.296  208.070   19.289   14.188   0.8209   14.347   0.6723 -0.1583195 1.061076 
1 1 1   13   12   13 o   7.2952   0.7338   55.366   10.269   42.745   13.885   70.606   15.258   6.3100   1.1423   8.2803   0.9213 -1.970300 1.467519 
1 1 1   13   12   14 f   7.2496   0.9073   55.877   12.209   56.243   15.155   55.198   20.608   7.3967   1.0244   7.1025   1.4979 0.2941637 1.814689 
1 1 1   13   12   15 o   4.7341   1.3611   13.864   20.461   5.4136   29.740   21.458   28.194   4.4375   1.8947   5.0307   1.9545 -0.5932231 2.722137 
1 1 1   13   12   16 o   5.8200   1.1961   41.710   15.124   9.5477   32.720   50.449   17.056   4.7886   2.0133   6.8513   1.2921 -2.062696 2.392252 
1 1 1   13   12   17 o   6.4458   1.4739   31.729   16.415   24.159   17.687   78.744   44.082   4.8080   1.5853   8.0835   2.4853 -3.275527 2.947882 
1 1 1   13   12   18 o   4.8623   1.1975   20.865   18.004 -18.3421   27.385   50.712   23.894   3.3611   1.5821   6.3635   1.7979 -3.002402 2.394923 
1 1 1   13   12   19 o   5.1852   1.1951   34.024   14.117   45.577   22.402   26.414   18.181   5.7872   1.7705   4.5832   1.6059 1.204096 2.390260 
1 1 1   13   12   20 o   7.2453   1.2629   58.029   16.367   85.900   32.812   48.797   18.884   8.0769   2.0328   6.4136   1.4991 1.663268 2.525747 
1 1 1   13   12   21 o   3.8715   1.0461   6.1717   13.386   34.460   19.953 -16.9833   18.052   5.1397   1.6833   2.6033   1.2424 2.536452 2.092117 
1 1 1   13   12   22 o   3.1731   1.0668 -11.8781   16.998 -18.6000   31.790  -9.1871   20.114   3.4014   1.6302   2.9448   1.3764 0.4565771 2.133542 
1 1 1   13   13    0 o   12.548   0.9016  165.245   20.759  166.445   35.588  164.626   25.558   12.476   1.4812   12.619   1.0284 -0.000000 0.000000 
1 1 1   13   13    1 o   11.187   0.6094  127.618   13.561  127.917   20.254  127.375   18.258   11.188   0.9052   11.187   0.8161 0.1145363E-02 1.218748 
1 1 1   13   13    2 o   12.289   0.6077  152.730   14.864  133.615   20.151  175.544   22.014   11.446   0.8802   13.132   0.8382 -1.685486 1.215500 
1 1 1   13   13    3 o   15.610   0.4675  245.228   14.324  251.174   22.655  241.268   18.488   15.753   0.7191   15.468   0.5976 0.2849026 0.9350082 
1 1 1   13   13    4 f   8.7007   0.7583   67.319   11.631  101.087   24.423   57.416   13.227   9.8883   1.2350   7.5130   0.8802 2.375319 1.516562 
1 1 1   13   13    5 o   22.236   0.5830  500.094   23.685  505.800   43.523  497.693   28.232   22.260   0.9776   22.212   0.6355 0.4810333E-01 1.166030 
1 1 1   13   13    6 o   4.3432   1.0415   17.806   9.2884   17.561   10.371   18.800   20.879   4.0811   1.1945   4.6053   1.7064 -0.5242133 2.082953 
1 1 1   13   13    7 o   16.019   0.4492  258.601   14.292  263.355   21.605  254.903   19.057   16.142   0.6692   15.897   0.5994 0.2443762 0.8983967 
1 1 1   13   13    8 o   7.9717   0.6811   63.630   10.692   70.992   16.987   58.800   13.759   8.3383   1.0186   7.6052   0.9046 0.7331080 1.362294 
1 1 1   13   13    9 o   3.9313   1.1010   9.9830   12.889  -3.9000   23.497   15.958   15.415   3.7136   1.6338   4.1490   1.4763 -0.4353313 2.202001 
1 1 1   13   13   10 o   6.7980   0.7465   50.039   9.5026   64.090   13.231   35.070   13.657   7.9151   0.8358   5.6808   1.2370 2.234241 1.492934 
1 1 1   13   13   11 o   7.0977   0.8115   52.864   11.200   58.913   15.860   46.847   15.818   7.5729   1.0472   6.6224   1.2399 0.9505339 1.622903 
1 1 1   13   13   12 o   5.8021   1.0173   34.809   11.819   23.343   15.041   53.312   19.108   4.6504   1.4554   6.9538   1.4219 -2.303357 2.034685 
1 1 1   13   13   13 o   7.8608   0.9647   55.058   13.708   99.400   26.494   38.850   16.018   9.7414   1.3599   5.9802   1.3688 3.761164 1.929479 
1 1 1   13   13   14 o   3.9582   1.1791  -7.6386   18.165   23.722   25.880 -38.0923   25.503   5.0117   1.8912   2.9047   1.4088 2.107054 2.358282 
1 1 1   13   13   15 o   3.3385   0.9910  -3.8920   12.038   13.513   18.099 -17.6968   16.119   4.1369   1.5766   2.5400   1.2011 1.596971 1.982041 
1 1 1   13   13   16 o   7.1404   1.0064   56.925   13.379   51.617   22.656   59.767   16.578   6.7160   1.6885   7.5648   1.0957 -0.8488717 2.012892 
1 1 1   13   13   17 o   6.4991   1.2257   54.081   16.259   58.984   20.853   46.477   25.968   7.0291   1.5270   5.9692   1.9177 1.059864 2.451364 
1 1 1   13   13   18 o   4.8478   1.1896   28.808   13.684   31.267   15.933   21.896   26.714   5.0941   1.4775   4.6014   1.8649 0.4927049 2.379219 
1 1 1   13   13   19 o   4.0004   1.1716   11.707   15.151   1.8000   26.835   16.343   18.356   3.8962   1.7285   4.1046   1.5820 -0.2084455 2.343147 
1 1 1   13   13   20 o   4.0148   1.0799   10.796   14.774 -19.9371   22.067   35.761   19.889   2.8341   1.3582   5.1955   1.6792 -2.361455 2.159772 
1 1 1   13   13   21 o   4.6721   1.4731   21.181   24.787   34.057   50.527   17.100   28.444   5.0805   2.3030   4.2638   1.8374 0.8167043 2.946132 
1 1 1   13   13   22 o   6.1789   1.4415   48.617   18.077   71.393   38.797   42.301   20.430   6.6459   2.3445   5.7120   1.6778 0.9338455 2.882999 
1 1 1   13   14    0 o   10.719   0.6757  118.117   14.034  115.094   18.336  122.392   21.807   10.577   0.8809   10.861   1.0249 -0.000000 0.000000 
1 1 1   13   14    1 o   23.777   0.7261  571.285   32.536  557.378   39.640  599.996   56.956   23.425   0.8461   24.128   1.1803 -0.7028408 1.452229 
1 1 1   13   14    2 o   8.5063   0.7043   73.724   11.893   62.140   16.334   86.793   17.349   7.7873   1.0488   9.2252   0.9403 -1.437871 1.408579 
1 1 1   13   14    3 o   19.632   0.4769  386.853   18.617  413.845   28.215  366.038   24.777   20.228   0.6974   19.037   0.6507 1.190203 0.9538770 
1 1 1   13   14    4 o   4.1270   0.8725   17.917   7.6803   17.453   12.077   18.232   9.9523   4.1127   1.3063   4.1412   1.1570 -0.2847528E-01 1.745030 
1 1 1   13   14    5 o   5.6536   1.0038   36.335   11.042   25.300   20.828   40.649   13.022   5.0099   1.7208   6.2973   1.0340 -1.287332 2.007591 
1 1 1   13   14    6 o   3.8000   0.8938   12.037   8.6564   23.289   12.714   2.3129   11.819   4.6754   1.3082   2.9245   1.2184 1.750945 1.787692 
1 1 1   13   14    7 f   8.8576   0.5216   79.419   9.2213   74.030   13.100   84.712   12.983   8.5557   0.7656   9.1595   0.7087 -0.6038351 1.043239 
1 1 1   13   14    8 o   5.1315   0.9076   28.839   9.2875   31.416   13.565   26.565   12.742   5.3455   1.2848   4.9175   1.2823 0.4279432 1.815214 
1 1 1   13   14    9 o   5.4029   0.9256   31.497   10.125   42.034   14.534   21.564   14.112   6.2772   1.2015   4.5286   1.4085 1.748626 1.851293 
1 1 1   13   14   10 o   7.8420   0.8420   67.750   11.294   58.129   20.867   71.736   13.431   7.2893   1.4818   8.3947   0.8000 -1.105438 1.683995 
1 1 1   13   14   11 o   12.027   0.5433  147.570   13.001  149.835   17.604  144.853   19.282   12.141   0.7250   11.913   0.8093 0.2273951 1.086535 
1 1 1   13   14   12 o   5.9540   0.9684   39.688   11.240   32.057   17.507   45.038   14.660   5.4081   1.5429   6.4999   1.1707 -1.091832 1.936767 
1 1 1   13   14   13 o   9.7060   0.6787   98.838   12.903  109.061   17.239   85.817   19.456   10.322   0.8350   9.0896   1.0703 1.232760 1.357472 
1 1 1   13   14   14 o   4.1584   1.1801   9.0633   13.038   16.700   26.921   6.7233   14.902   4.8255   1.8997   3.4913   1.4006 1.334127 2.360158 
1 1 1   13   14   15 o   6.1094   1.1950   43.837   16.310   22.322   24.101   62.018   22.155   4.8127   1.8229   7.4061   1.5457 -2.593382 2.389987 
1 1 1   13   14   16 o   6.4598   0.9203   44.000   12.134   17.489   15.811   82.000   18.929   4.1346   1.4924   8.7849   1.0773 -4.650337 1.840653 
1 1 1   13   14   17 o   3.2421   0.9992   1.2096   12.125   2.4606   16.162  -0.4009   18.338   3.2205   1.3864   3.2637   1.4393 -0.4319024E-01 1.998415 
1 1 1   13   14   18 o   7.6571   1.0726   70.945   15.842   75.552   22.464   66.387   22.344   7.9546   1.4660   7.3595   1.5661 0.5951676 2.145198 
1 1 1   13   14   19 o   4.1513   1.2073   15.812   16.008   7.2000   27.894   20.041   19.547   4.0269   1.7755   4.2758   1.6363 -0.2489095 2.414568 
1 1 1   13   14   20 o   5.3113   1.4004   39.608   20.545   28.305   31.194   48.266   27.302   4.8150   1.9904   5.8076   1.9706 -0.9925327 2.800880 
1 1 1   13   14   21 o   4.7734   1.2964   29.982   17.530   34.765   24.406   24.883   25.196   5.0263   1.8481   4.5205   1.8184 0.5058866 2.592702 
1 1 1   13   15    1 f   24.733   0.6957  618.270   34.416   0.0000   0.0000  618.270   34.416  ?   ?    24.733   0.6957      ?      ? 
1 1 1   13   15    2 o   6.2451   0.9730   39.788   12.153   39.788   12.153   0.0000   0.0000   6.2451   0.9730  ?   ?       ?      ? 
1 1 1   13   15    3 o   18.781   0.4821  356.735   17.999  348.368   26.806  363.604   24.289   18.570   0.7218   18.993   0.6394 -0.4223728 0.9642663 
1 1 1   13   15    4 o   11.323   0.5971  137.266   12.462  108.642   20.960  152.919   15.499   10.325   1.0150   12.321   0.6290 -1.996106 1.194124 
1 1 1   13   15    5 o   17.540   0.5411  310.678   18.859  302.949   25.147  320.614   28.511   17.303   0.7267   17.777   0.8019 -0.4745121 1.082186 
1 1 1   13   15    6 o   7.5603   1.0151   62.383   12.438   62.798   26.552   62.266   14.079   7.3490   1.8168   7.7717   0.9058 -0.4227214 2.030102 
1 1 1   13   15    7 o   8.0245   0.6863   61.902   10.412   78.759   18.754   54.391   12.518   8.7439   1.0724   7.3051   0.8568 1.438802 1.372662 
1 1 1   13   15    8 o   7.2364   0.6759   54.053   9.6220   50.421   14.705   56.773   12.724   7.0053   1.0496   7.4676   0.8520 -0.4622989 1.351819 
1 1 1   13   15    9 o   3.6270   0.9926   9.9909   10.325   12.945   13.667   6.0629   15.760   3.7778   1.3839   3.4762   1.4234 0.3015666 1.985256 
1 1 1   13   15   10 o   6.8008   0.8120   48.930   10.672   43.077   15.568   54.120   14.658   6.3354   1.2728   7.2661   1.0086 -0.9306755 1.623996 
1 1 1   13   15   11 o   3.9533   1.0740   12.322   11.818   15.047   18.252   10.355   15.509   4.1850   1.5861   3.7217   1.4486 0.4633052 2.148024 
1 1 1   13   15   12 o   5.4830   1.1096   34.080   12.955   24.339   21.262   39.831   16.337   4.9273   1.7359   6.0386   1.3825 -1.111357 2.219153 
1 1 1   13   15   13 o   7.8035   1.2571   65.683   20.862  106.900   30.602   29.900   28.514   10.071   1.5193   5.5358   2.0033 4.535414 2.514262 
1 1 1   13   15   14 o   11.686   0.6295  135.653   14.419  114.052   18.320  170.818   23.374   10.518   0.8709   12.855   0.9092 -2.336673 1.258981 
1 1 1   13   15   15 o   5.7754   1.1731   38.394   13.682   36.918   16.669   41.443   23.954   5.6729   1.4605   5.8779   1.8362 -0.2050633 2.346212 
1 1 1   13   15   16 o   4.6116   1.2302   15.778   17.168  -5.7508   23.340   41.157   25.341   3.4572   1.5664   5.7659   1.8974 -2.308672 2.460413 
1 1 1   13   15   17 o   3.9401   1.0680   13.747   12.637   29.062   18.622   0.6763   17.204   4.7628   1.6274   3.1174   1.3834 1.645405 2.135951 
1 1 1   13   15   18 o   4.3408   1.2204   18.473   15.354   18.949   26.132   18.223   18.974   4.4793   1.8334   4.2023   1.6112 0.2769470 2.440765 
1 1 1   13   15   19 o   3.8299   1.1565   10.298   15.615   8.5707   23.759   11.611   20.718   3.8342   1.6657   3.8255   1.6049 0.8716583E-02 2.313033 
1 1 1   13   15   20 o   3.9184   1.1480   12.985   15.477  -0.6616   22.025   26.296   21.752   3.3328   1.5146   4.5039   1.7256 -1.171119 2.295956 
1 1 1   13   16    0 o   4.6913   1.4981   33.818   15.223   37.000   21.329   30.513   21.735   4.9753   2.1125   4.4074   2.1249 -0.000000 0.000000 
1 1 1   13   16    1 o   15.017   0.6570  229.312   19.197  219.587   24.261  245.600   31.396   14.643   0.8284   15.392   1.0199 -0.7497482 1.313946 
1 1 1   13   16    2 f   13.599   0.6112  190.622   16.574  200.893   23.040  179.605   23.861   13.997   0.8230   13.201   0.9038 0.7960196 1.222373 
1 1 1   13   16    3 o   14.762   0.5421  224.003   15.885  249.202   22.153  197.335   22.790   15.645   0.7080   13.879   0.8210 1.765592 1.084139 
1 1 1   13   16    4 o   4.8603   0.9713   25.278   10.390   35.669   14.549   14.466   14.842   5.7361   1.2984   3.9844   1.4448 1.751749 1.942510 
1 1 1   13   16    5 o   4.1724   1.0213   16.442   10.597   21.946   14.944   10.875   15.028   4.5857   1.4528   3.7592   1.4357 0.8265164 2.042516 
1 1 1   13   16    6 o   5.9312   0.9530   38.574   11.028   42.028   14.860   34.338   16.455   6.2606   1.2306   5.6018   1.4555 0.6588306 1.906026 
1 1 1   13   16    7 f   3.3572   1.0429   0.1738   10.286   3.2000   25.319  -0.4243   11.256   4.0452   1.7382   2.6692   1.1530 1.375951 2.085885 
1 1 1   13   16    8 o   3.4738   1.3225   9.3913   12.725   9.3913   12.725   0.0000   0.0000   3.4738   1.3225  ?   ?       ?      ? 
1 1 1   13   16    9 o   8.2217   0.6604   70.265   10.664   77.917   14.360   60.853   15.924   8.7500   0.8206   7.6933   1.0349 1.056686 1.320767 
1 1 1   13   16   10 o   6.5348   0.7332   44.983   9.3289   50.567   13.401   39.732   12.995   6.9899   0.9586   6.0797   1.1096 0.9102263 1.466310 
1 1 1   13   16   11 f   5.0579   1.0450   22.478   12.139   46.170   19.483   7.4468   15.519   6.5247   1.5211   3.5911   1.4332 2.933612 2.089908 
1 1 1   13   16   12 f   7.1519   1.1577   72.716   16.617   10.532   35.387   90.307   18.821   4.9384   2.0859   9.3654   1.0048 -4.427037 2.315315 
1 1 1   13   16   13 o   4.0737   1.0623   14.756   12.025   22.182   14.960   1.1947   20.216   4.5546   1.4547   3.5927   1.5486 0.9619148 2.124691 
1 1 1   13   16   14 o   3.8690   1.1602   8.6689   14.115   12.288   15.871  -5.0199   30.867   3.7734   1.4663   3.9647   1.7983 -0.1912777 2.320366 
1 1 1   13   16   15 o   6.9156   0.9389   47.946   13.225  103.635   21.793   15.479   16.640   9.8257   1.1090   4.0055   1.5153 5.820126 1.877739 
1 1 1   13   16   16 o   3.5185   1.0413   7.9751   12.233   2.3512   15.989   15.915   18.998   3.0972   1.3555   3.9397   1.5811 -0.8424664 2.082601 
1 1 1   13   16   17 o   7.3411   1.2753   67.864   19.078   47.875   26.181   90.491   27.856   6.0566   1.9234   8.6256   1.6751 -2.569022 2.550597 
1 1 1   13   16   18 o   3.4271   1.0952  -0.5488   15.053  -3.0722   18.373   4.6043   26.256   3.0620   1.3883   3.7921   1.6943 -0.7301209 2.190415 
1 1 1   13   16   19 o   4.3344   1.2354   22.136   17.114   9.9652   26.748   30.572   22.270   3.9151   1.7318   4.7538   1.7622 -0.8387587 2.470725 
1 1 1   13   16   20 o   5.2228   1.3921   36.989   19.925   25.113   37.133   41.790   23.612   4.8617   2.0972   5.5840   1.8312 -0.7223353 2.784134 
1 1 1   13   17    0 o   11.312   0.9980  137.340   20.916  139.400   26.849  134.160   33.360   11.527   1.1939   11.098   1.5996 -0.000000 0.000000 
1 1 1   13   17    1 o   5.9629   1.6819   39.300   20.928   0.0000   0.0000   39.300   20.928  ?   ?    5.9629   1.6819      ?      ? 
1 1 1   13   17    2 o   12.642   0.5811  163.002   14.660  158.748   21.282  166.844   20.224   12.476   0.8529   12.808   0.7895 -0.3321037 1.162252 
1 1 1   13   17    3 o   5.8932   0.7867   34.473   8.8869   47.995   14.704   26.691   11.155   6.8101   1.0796   4.9762   1.1446 1.833972 1.573443 
1 1 1   13   17    4 o   9.7881   0.6273   99.273   12.128   91.900   18.213  105.146   16.257   9.4348   0.9652   10.141   0.8015 -0.7065840 1.254613 
1 1 1   13   17    5 o   5.4263   0.9333   33.256   9.7685   36.184   12.039   27.613   16.712   5.8249   1.0730   5.0276   1.5273 0.7972693 1.866540 
1 1 1   13   17    6 o   6.7230   0.7252   46.310   9.7462   44.372   13.602   48.354   13.971   6.5772   1.0340   6.8687   1.0170 -0.2915435 1.450382 
1 1 1   13   17    7 o   6.2325   1.0427   45.231   12.187   32.100   23.202   50.234   14.321   5.4781   1.8162   6.9869   1.0249 -1.508823 2.085392 
1 1 1   13   17    8 o   4.9783   1.3813   27.407   14.236   27.407   14.236   0.0000   0.0000   4.9783   1.3813  ?   ?       ?      ? 
1 1 1   13   17    9 f   5.5571   1.2817   32.957   16.612   39.600   22.771   25.400   24.287   5.9901   1.7746   5.1242   1.8497 0.8658762 2.563318 
1 1 1   13   17   10 o   3.8166   1.5257   8.5189   17.618   0.0000   0.0000   8.5189   17.618  ?   ?    3.8166   1.5257      ?      ? 
1 1 1   13   17   11 o   4.3731   1.1109   15.401   12.592   5.6085   15.921   31.760   20.578   3.4385   1.4217   5.3077   1.7073 -1.869183 2.221772 
1 1 1   13   17   12 o   5.8213   0.9660   25.357   14.556   76.958   22.856  -9.8537   18.880   8.5712   1.3333   3.0713   1.3982 5.499987 1.932002 
1 1 1   13   17   13 o   4.6434   1.1961   24.437   14.073   29.054   22.892   21.633   17.842   4.9091   1.7922   4.3777   1.5846 0.5313840 2.392247 
1 1 1   13   17   14 o   6.1631   1.3894   52.140   20.896   26.871   35.786   65.212   25.739   5.1108   2.1239   7.2154   1.7918 -2.104679 2.778723 
1 1 1   13   17   15 o   4.8189   1.4072   28.710   22.295   15.552   38.729   35.232   27.267   4.5444   2.0420   5.0935   1.9366 -0.5491085 2.814318 
1 1 1   13   17   16 o   4.5347   1.2504   18.409   18.094   36.354   24.084  -4.8447   27.417   5.3772   1.8503   3.6922   1.6825 1.685059 2.500841 
1 1 1   13   17   17 o   3.8794   1.2391   1.9703   19.962  -6.6059   25.553   15.400   31.976   3.4115   1.5798   4.3473   1.9094 -0.9357972 2.478251 
1 1 1   13   17   18 o   3.8726   1.1953   10.356   17.597   17.343   21.204  -5.1000   31.538   4.0480   1.6535   3.6972   1.7266 0.3508134 2.390685 
1 1 1   13   17   19 o   5.1477   1.2991   34.866   16.836   37.348   25.006   32.809   22.769   5.2707   1.8798   5.0248   1.7935 0.2458491 2.598134 
1 1 1   13   18    0 f   7.5852   1.8396   68.500   24.187   68.500   24.187   0.0000   0.0000   7.5852   1.8396   7.5852   1.8396 -0.000000 0.000000 
1 1 1   13   18    1 o   16.995   0.6296  296.267   20.301  300.794   25.149  287.800   34.394   17.234   0.7296   16.755   1.0264 0.4790306 1.259292 
1 1 1   13   18    2 o   9.4558   0.8430   92.390   15.599   92.400   24.713   92.383   20.111   9.4242   1.3111   9.4873   1.0599 -0.6312370E-01 1.685957 
1 1 1   13   18    3 o   4.7202   1.1559   20.994   12.543   18.610   15.099   26.300   22.527   4.3201   1.4654   5.1202   1.7879 -0.8001332 2.311735 
1 1 1   13   18    4 o   10.197   0.6402  105.934   12.944  102.141   17.097  111.030   19.815   9.9971   0.8551   10.396   0.9530 -0.3988981 1.280391 
1 1 1   13   18    5 o   13.393   0.5439  183.799   14.516  192.898   20.050  173.777   21.042   13.757   0.7287   13.029   0.8075 0.7276907 1.087721 
1 1 1   13   18    6 o   6.4885   0.8728   45.646   10.877   45.438   16.063   45.821   14.783   6.4534   1.2896   6.5236   1.1763 -0.7022715E-01 1.745512 
1 1 1   13   18    7 o   11.163   0.6365  128.262   13.467  121.824   22.720  131.749   16.722   10.912   1.0410   11.413   0.7326 -0.5010214 1.272954 
1 1 1   13   18    8 o   6.9966   0.8836   49.141   11.891   40.137   15.122   63.723   19.245   6.1292   1.2751   7.8640   1.2236 -1.734770 1.767285 
1 1 1   13   18    9 f   3.8640   1.0225   11.522   11.440   21.247   15.392  -0.4792   17.099   4.4794   1.4790   3.2486   1.4122 1.230766 2.044911 
1 1 1   13   18   10 o   7.9630   0.6855   65.592   10.889   68.896   15.148   62.060   15.663   8.1819   0.9257   7.7442   1.0113 0.4377036 1.370986 
1 1 1   13   18   11 o   3.4697   0.9917   6.8821   10.420   10.146   16.776   4.8320   13.296   3.7637   1.4939   3.1756   1.3047 0.5880136 1.983404 
1 1 1   13   18   12 o   4.4242   1.1558   20.147   14.273   6.3908   23.008   28.752   18.197   3.8826   1.6624   4.9657   1.6063 -1.083130 2.311664 
1 1 1   13   18   13 o   4.4256   1.2272   18.554   17.065   0.6392   24.619   35.121   23.675   3.6430   1.6332   5.2082   1.8321 -1.565197 2.454325 
1 1 1   13   18   14 o   3.7276   1.0923   9.8211   13.337   10.868   18.594   8.7122   19.140   3.7672   1.5447   3.6881   1.5447 0.7903886E-01 2.184530 
1 1 1   13   18   15 o   4.9830   1.0308   26.340   14.663 -12.6839   22.342   55.867   19.434   3.1117   1.4532   6.8544   1.4622 -3.742669 2.061533 
1 1 1   13   18   16 o   7.7875   1.1158   75.605   16.733   80.546   24.859   71.511   22.627   7.9919   1.6109   7.5831   1.5444 0.4087653 2.231659 
1 1 1   13   18   17 o   4.0821   1.3180   8.8949   21.931   13.412   24.694  -7.9728   47.719   3.9809   1.7137   4.1833   2.0029 -0.2024131 2.635961 
1 1 1   13   18   18 o   6.3600   1.7966   72.379   34.658   76.874   47.640   67.326   50.516   6.5544   2.5423   6.1656   2.5392 0.3888001 3.593179 
1 1 1   13   19    0 o   20.886   0.9463  435.124   31.184  422.562   34.684  488.112   71.234   20.377   0.8545   21.396   1.6888 -0.000000 0.000000 
1 1 1   13   19    1 o   6.7674   1.8171   52.600   25.113   52.600   25.113   0.0000   0.0000   6.7674   1.8171  ?   ?       ?      ? 
1 1 1   13   19    2 f   16.043   1.0087  265.100   32.364   0.0000   0.0000  265.100   32.364  ?   ?    16.043   1.0087      ?      ? 
1 1 1   13   19    3 o   12.301   0.6009  152.171   14.624  165.116   22.736  143.036   19.098   12.731   0.8929   11.870   0.8045 0.8612633 1.201859 
1 1 1   13   19    4 o   7.4032   1.0907   55.765   15.189   74.708   25.606   45.481   18.867   8.3196   1.5970   6.4868   1.4861 1.832893 2.181499 
1 1 1   13   19    5 o   5.3288   1.8937   27.462   25.356   0.0000   0.0000   27.462   25.356  ?   ?    5.3288   1.8937      ?      ? 
1 1 1   13   19    6 o   5.6875   1.5518   35.722   18.142   35.722   18.142   0.0000   0.0000   5.6875   1.5518  ?   ?       ?      ? 
1 1 1   13   19    7 o   4.0733   1.1824   8.3657   15.500   18.603   23.687   0.7000   20.497   4.5895   1.7892   3.5571   1.5462 1.032366 2.364716 
1 1 1   13   19    8 o   4.9821   1.1166   26.140   13.047   15.354   18.733   36.302   18.182   4.2446   1.6073   5.7196   1.5506 -1.474950 2.233281 
1 1 1   13   19    9 o   4.6244   1.0979   22.286   11.906   21.101   15.828   23.831   18.071   4.4921   1.5005   4.7566   1.6032 -0.2644248 2.195842 
1 1 1   13   19   10 o   6.6954   1.0152   48.835   13.383   33.675   16.969   73.782   21.767   5.2960   1.5215   8.0949   1.3445 -2.798879 2.030455 
1 1 1   13   19   11 f   6.9621   1.5107   63.969   22.460   58.600   28.229   73.232   37.079   6.7104   1.9725   7.2139   2.2888 -0.5035410 3.021472 
1 1 1   13   19   12 f   4.2893   1.1069   22.295   12.320   24.565   18.142   20.352   16.783   4.4352   1.5990   4.1435   1.5310 0.2917299 2.213789 
1 1 1   13   19   13 o   4.7650   1.1357   23.296   15.203  -3.0909   22.851   44.251   20.364   3.4915   1.5688   6.0385   1.6426 -2.546946 2.271379 
1 1 1   13   19   14 f   6.7432   1.3001   58.521   18.445   39.537   23.988   85.985   28.852   5.4186   1.8470   8.0677   1.8301 -2.649084 2.600191 
1 1 1   13   19   15 o   3.4619   1.1460 -11.5422   18.923 -18.6396   23.783   0.7000   31.236   3.0068   1.4325   3.9170   1.7891 -0.9101694 2.291975 
1 1 1   13   19   16 o   3.9754   1.1721   9.0859   18.905 -47.4000   34.932   32.484   22.482   3.0950   1.5307   4.8558   1.7755 -1.760778 2.344236 
1 1 1   13   19   17 o   6.0054   1.4873   56.010   22.695   61.881   24.950   27.856   54.635   6.8269   1.8012   5.1839   2.3672 1.643044 2.974545 
1 1 1   13   20    0 o   4.6056   1.5294   33.347   16.735   23.200   25.388   41.144   22.254   3.9068   2.1800   5.3044   2.1457 -0.000000 0.000000 
1 1 1   13   20    1 o   11.066   1.2431  128.800   27.512  128.800   27.512   0.0000   0.0000   11.066   1.2431  ?   ?       ?      ? 
1 1 1   13   20    2 o   7.6775   1.1309   80.723   16.449  102.928   19.682   29.300   29.952   9.9628   0.9878   5.3922   2.0346 4.570587 2.261729 
1 1 1   13   20    3 o   12.530   0.6176  161.938   15.227  163.268   23.774  161.012   19.828   12.538   0.9480   12.522   0.7917 0.1645374E-01 1.235165 
1 1 1   13   20    4 o   6.6533   1.1204   54.359   13.202   58.676   14.912   38.700   28.398   7.5048   0.9935   5.8018   2.0084 1.702936 2.240724 
1 1 1   13   20    5 o   2.9687   1.4013 -21.7000   21.763   0.0000   0.0000 -21.7000   21.763  ?   ?    2.9687   1.4013      ?      ? 
1 1 1   13   20    6 o   4.3516   1.2312   12.575   16.286   16.438   21.521   7.4000   24.911   4.4715   1.7156   4.2317   1.7664 0.2398252 2.462407 
1 1 1   13   20    7 o   7.6188   0.8076   63.866   11.744   51.091   16.837   75.972   16.390   6.7448   1.2952   8.4928   0.9649 -1.747997 1.615110 
1 1 1   13   20    8 o   6.3225   1.1715   48.435   15.017   51.784   21.227   45.079   21.248   6.5631   1.6256   6.0819   1.6874 0.4812303 2.343095 
1 1 1   13   20    9 o   4.8657   1.0846   27.814   11.908   31.720   16.437   23.499   17.277   5.1813   1.5001   4.5501   1.5670 0.6312428 2.169293 
1 1 1   13   20   10 o   8.1420   0.9712   78.907   15.189   97.213   21.975   62.160   21.019   9.2473   1.1882   7.0366   1.5366 2.210675 1.942378 
1 1 1   13   20   11 o   7.2548   1.0692   62.473   14.100   63.531   16.895   60.046   25.593   7.6526   1.1039   6.8570   1.8315 0.7956505 2.138482 
1 1 1   13   20   12 o   9.4583   1.1189  103.146   20.045  147.325   30.874   70.953   26.355   11.415   1.3523   7.5015   1.7829 3.913565 2.237765 
1 1 1   13   20   13 o   5.4617   1.3990   28.286   18.192   84.400   37.342   10.823   20.832   7.1663   2.2993   3.7571   1.5944 3.409200 2.798069 
1 1 1   13   20   14 o   5.4142   1.3476   25.921   18.084   5.1440   21.186   81.700   34.713   3.5546   1.5579   7.2738   2.1993 -3.719180 2.695202 
1 1 1   13   20   15 o   6.2236   1.1826   50.905   15.565   72.544   23.561   34.147   20.734   7.4500   1.6269   4.9973   1.7169 2.452690 2.365279 
1 1 1   13   20   16 o   6.5277   1.3631   57.512   20.744   88.004   30.333   30.722   28.432   8.1042   1.9038   4.9513   1.9513 3.152821 2.726152 
1 1 1   13   21    0 f   12.103   1.0636  162.011   19.797  165.432   22.662  150.991   40.676   12.676   0.9045   11.530   1.9253 -0.000000 0.000000 
1 1 1   13   21    1 o   8.2820   1.1285   77.151   17.967   75.500   24.419   79.100   26.530   8.2122   1.5434   8.3518   1.6468 -0.1396503 2.256999 
1 1 1   13   21    2 o   11.642   0.5903  140.339   13.695  126.233   19.243  154.818   19.495   11.031   0.8722   12.253   0.7955 -1.222521 1.180514 
1 1 1   13   21    3 o   13.651   0.5862  195.471   15.806  187.625   24.000  201.480   21.004   13.357   0.8984   13.944   0.7532 -0.5864267 1.172322 
1 1 1   13   21    4 o   9.1356   0.7883   91.484   13.809   89.673   22.758   92.540   17.373   8.9473   1.2718   9.3239   0.9316 -0.3766031 1.576513 
1 1 1   13   21    5 o   5.7887   1.1601   42.132   14.019   30.200   25.600   47.243   16.754   5.1322   1.8919   6.4452   1.3433 -1.312985 2.320282 
1 1 1   13   21    6 o   5.8334   1.3236   39.363   18.575   20.300   24.943   63.100   27.833   4.6003   1.8230   7.0665   1.9195 -2.466182 2.647242 
1 1 1   13   21    8 o   6.6621   1.4029   63.190   19.399   73.330   33.172   57.920   23.915   6.8251   2.1648   6.4990   1.7852 0.3261476 2.805878 
1 1 1   13   21    9 o   6.2349   1.2683   45.219   14.578   42.121   16.428   56.700   31.623   6.0098   1.3938   6.4601   2.1193 -0.4503245 2.536536 
1 1 1   13   21   10 o   4.5641   1.1404   14.786   14.828  -6.6857   19.192   46.588   23.357   3.0734   1.4033   6.0548   1.7981 -2.981365 2.280829 
1 1 1   13   21   11 o   5.1902   1.5329   36.753   26.324   25.789   34.576   51.872   40.601   4.7301   2.0319   5.6502   2.2958 -0.9201102 3.065805 
1 1 1   13   21   12 o   3.9976   1.1158   14.009   14.071   0.1134   20.035   27.536   19.768   3.3072   1.4786   4.6879   1.6714 -1.380703 2.231562 
1 1 1   13   21   13 o   5.1684   1.2766   38.081   17.482   49.524   22.613   21.079   27.563   5.9729   1.7681   4.3639   1.8420 1.609070 2.553262 
1 1 1   13   21   14 o   3.9283   1.1391   14.501   14.351   18.041   18.403   9.0084   22.922   4.0610   1.5787   3.7957   1.6425 0.2652712 2.278194 
1 1 1   13   22    0 o   3.3166   2.0393   14.666   26.223   0.0000   0.0000   14.666   26.223   3.3166   2.0393   3.3166   2.0393 -0.000000 0.000000 
1 1 1   13   22    1 o   4.7012   1.2308   23.411   14.585   35.100   25.637   17.817   17.735   5.2709   1.9008   4.1315   1.5640 1.139413 2.461515 
1 1 1   13   22    2 o   5.2639   1.2874   32.224   15.563   25.009   18.727   48.329   27.979   4.5898   1.6278   5.9380   1.9949 -1.348256 2.574792 
1 1 1   13   22    3 o   5.3269   1.8141   37.700   23.139   37.700   23.139   0.0000   0.0000   5.3269   1.8141  ?   ?       ?      ? 
1 1 1   13   22    4 o   5.2610   1.1382   39.634   14.993   11.910   27.526   51.328   17.877   4.0602   1.7777   6.4618   1.4219 -2.401647 2.276418 
1 1 1   13   22    5 o   4.6370   1.1741   27.044   13.766   25.469   18.646   28.931   20.409   4.5261   1.6223   4.7479   1.6977 -0.2217598 2.348172 
1 1 1   13   22    6 o   7.8461   1.1891   67.982   16.388   93.902   32.341   59.027   19.010   8.5453   1.9370   7.1469   1.3799 1.398341 2.378297 
1 1 1   13   22    7 o   5.0288   1.6619   30.077   19.434   0.0000   0.0000   30.077   19.434  ?   ?    5.0288   1.6619      ?      ? 
1 1 1   13   22    8 o   5.3648   1.1050   35.024   13.116   23.038   18.250   47.827   18.863   4.4591   1.6042   6.2705   1.5199 -1.811475 2.209916 
1 1 1   13   22    9 o   5.6167   1.1635   40.741   14.612   58.155   21.507   25.810   19.914   6.7033   1.6218   4.5301   1.6688 2.173250 2.327057 
1 1 1   13   22   10 o   3.7902   1.0970   12.000   13.267   7.1405   17.965   17.829   19.675   3.4760   1.4781   4.1045   1.6214 -0.6284509 2.194015 
1 1 1   13   22   11 o   3.2524   1.0376  -0.4350   14.199  -1.8221   21.825   0.5831   18.697   3.3076   1.5048   3.1973   1.4290 0.1103561 2.075245 
1 1 1   13   22   12 o   4.2024   1.2095   19.093   15.963   25.495   23.805   13.861   21.519   4.5076   1.7826   3.8970   1.6353 0.6106012 2.419053 
1 1 1   13   22   13 f   6.5380   1.2383   52.777   15.886   44.629   19.528   68.720   27.316   5.9405   1.6055   7.1355   1.8857 -1.195078 2.476564 
1 1 1   13   23    0 o   15.917   0.9194  262.591   29.044  262.591   29.044   0.0000   0.0000   15.917   0.9194   15.917   0.9194 -0.000000 0.000000 
1 1 1   13   23    1 o   11.910   0.9053  159.883   20.560  142.700   33.222  170.549   26.174   11.185   1.4851   12.634   1.0358 -1.449353 1.810681 
1 1 1   13   23    2 o   10.848   0.6679  125.329   14.374  134.051   19.644  115.276   21.089   11.303   0.8690   10.393   1.0146 0.9096766 1.335847 
1 1 1   13   23    3 o   6.3750   1.2953   46.564   15.880   67.129   30.820   39.130   18.530   7.0668   2.0565   5.6832   1.5755 1.383647 2.590588 
1 1 1   13   23    4 o   5.4703   1.3276   31.715   21.451  -8.2681   30.650   70.100   30.031   3.7509   1.7346   7.1897   2.0102 -3.438735 2.655129 
1 1 1   13   23    5 o   3.5102   1.6605 -15.7000   30.859   0.0000   0.0000 -15.7000   30.859  ?   ?    3.5102   1.6605      ?      ? 
1 1 1   13   23    6 o   8.2480   1.3064   79.511   21.550   0.0000   0.0000   79.511   21.550  ?   ?    8.2480   1.3064      ?      ? 
1 1 1   13   23    7 o   2.4025   1.1884 -38.4402   21.084   0.0000   0.0000 -38.4402   21.084  ?   ?    2.4025   1.1884      ?      ? 
1 1 1   13   23    8 o   7.0292   1.1383   64.253   16.170   77.216   21.900   48.717   23.975   8.1172   1.3490   5.9412   1.8339 2.175992 2.276613 
1 1 1   13   23    9 o   8.1748   1.1150   83.396   17.246   74.757   22.016   97.116   27.744   7.7388   1.4763   8.6108   1.6713 -0.8720088 2.229954 
1 1 1   13   23   10 o   4.2408   1.1242   19.948   13.895   5.7136   20.097   32.981   19.231   3.4892   1.5236   4.9924   1.6534 -1.503129 2.248348 
1 1 1   13   23   11 o   6.0895   1.3060   53.490   18.894   29.366   31.860   66.577   23.466   4.9263   2.0213   7.2528   1.6543 -2.326549 2.611940 
1 1 1   13   24    0 o   9.6401   1.3786  115.422   22.745  113.000   28.856  119.395   36.961   9.7995   1.6005   9.4808   2.2452 -0.000000 0.000000 
1 1 1   13   24    1 f   15.877   0.6663  272.527   21.148  269.069   29.401  276.235   30.443   15.787   0.9312   15.967   0.9533 -0.1805677 1.332605 
1 1 1   13   24    2 o   10.226   0.9285  129.000   16.352  146.554   20.271   96.306   27.666   11.713   0.8653   8.7394   1.6431 2.974013 1.857041 
1 1 1   13   24    3 o   13.031   0.9216  176.367   18.989  231.802   44.716  164.171   20.975   13.647   1.6384   12.416   0.8447 1.231185 1.843287 
1 1 1   13   24    4 o   9.9284   0.8384  111.124   15.084  112.300   27.630  110.624   18.004   9.7094   1.4228   10.147   0.8871 -0.4379978 1.676744 
1 1 1   13   24    5 o   8.7612   1.3939   91.712   24.425   0.0000   0.0000   91.712   24.425  ?   ?    8.7612   1.3939      ?      ? 
1 1 1   13   24    6 o   6.1992   1.4257   58.590   19.820   57.070   24.314   61.600   34.217   6.3428   1.8210   6.0556   2.1940 0.2872276 2.851300 
1 1 1   13   24    7 o   8.2441   1.4305   96.906   22.842  111.816   37.440   88.066   28.830   8.5056   2.1883   7.9825   1.8431 0.5231032 2.861059 
1 1 1   13   24    8 o   5.8899   1.4391   42.880   18.493   72.739   36.909   32.872   21.368   6.7541   2.2912   5.0256   1.7421 1.728444 2.878233 
1 1 1   13   24    9 o   5.1269   1.3539   33.705   19.274   21.500   27.746   45.086   26.793   4.5386   1.8768   5.7151   1.9520 -1.176514 2.707890 
1 1 1   13   25    0 f   4.2378   2.3149   35.200   27.944   35.200   27.944   0.0000   0.0000   4.2378   2.3149   4.2378   2.3149 -0.000000 0.000000 
1 1 1   13   25    1 o   5.6960   1.5244   50.782   23.211   46.600   28.976   58.270   38.775   5.5551   2.0181   5.8369   2.2854 -0.2817707 3.048841 
1 1 1   13   25    2 o   6.3611   1.5222   58.139   22.798   39.500   28.478   91.400   38.042   5.2431   1.9826   7.4792   2.3103 -2.236052 3.044374 
1 1 1   13   25    3 o   3.7855   1.7598  -5.3152   32.171  -5.3152   32.171   0.0000   0.0000   3.7855   1.7598  ?   ?       ?      ? 
1 1 1   13   25    4 o   4.9775   1.3981   26.911   19.298   50.691   35.567   16.990   22.973   5.7801   2.2084   4.1749   1.7151 1.605249 2.796161 
1 1 1   13   25    5 o   5.6712   1.2759   41.788   15.780   47.000   26.719   38.997   19.554   5.8208   1.9495   5.5216   1.6464 0.2991872 2.551749 
1 1 1   14    0    0 o   13.490   1.5086  190.068   39.398   0.0000   0.0000  190.068   39.398   13.490   1.5086   13.490   1.5086 -0.000000 0.000000 
1 1 1   14    0    1 o   1.6873   1.1250  -3.2482   10.317   0.0000   0.0000  -3.2482   10.317   1.6873   1.1250   1.6873   1.1250 -0.000000 0.000000 
1 1 1   14    0    2 o   9.7715   1.0692  103.211   19.264  100.800   25.696  106.304   29.109   9.6797   1.4159   9.8634   1.6025 -0.000000 0.000000 
1 1 1   14    0    3 o   3.0356   1.4508   13.760   10.110   13.760   10.110   0.0000   0.0000   3.0356   1.4508   3.0356   1.4508 -0.000000 0.000000 
1 1 1   14    0    4 o   5.6826   1.0102   38.948   9.9188   44.939   13.714   32.377   14.363   6.3551   1.2052   5.0101   1.6216 -0.000000 0.000000 
1 1 1   14    0    6 o   4.4935   1.1674   30.489   10.811   36.379   12.874   16.400   19.912   5.5790   1.3296   3.4080   1.9193 -0.000000 0.000000 
1 1 1   14    0    7 o   4.4714   1.0734   27.319   9.2340   35.106   12.675   18.512   13.480   5.4490   1.3433   3.4938   1.6746 -0.000000 0.000000 
1 1 1   14    0    8 o   6.6920   1.1040   51.275   12.615   57.700   20.242   47.195   16.131   7.0028   1.6652   6.3813   1.4499 -0.000000 0.000000 
1 1 1   14    0    9 o   10.159   0.8172  103.866   15.215   94.521   18.425  123.900   26.977   9.5161   0.9929   10.803   1.2983 -0.000000 0.000000 
1 1 1   14    0   10 o   6.8326   0.9469   52.769   11.102   38.274   15.177   69.448   16.281   5.5757   1.5719   8.0896   1.0561 -0.000000 0.000000 
1 1 1   14    0   11 o   5.4580   1.3441   39.373   12.848   38.221   15.828   41.600   22.001   5.5089   1.6492   5.4070   2.1228 -0.000000 0.000000 
1 1 1   14    0   12 o   3.3180   1.3476   12.346   12.706   8.3969   14.768   23.600   24.931   2.6744   1.5873   3.9616   2.1783 -0.000000 0.000000 
1 1 1   14    0   13 o   5.3639   1.6494   42.857   18.202   42.100   23.911   43.900   28.068   5.3654   2.2329   5.3624   2.4282 -0.000000 0.000000 
1 1 1   14    0   14 o   4.6996   1.4870   31.113   13.981   27.734   16.742   38.900   25.415   4.3474   1.8739   5.0519   2.3095 -0.000000 0.000000 
1 1 1   14    0   15 f   5.5561   1.5860   43.846   16.496   48.100   29.295   41.871   19.962   5.5819   2.4808   5.5303   1.9766 -0.000000 0.000000 
1 1 1   14    0   16 o   4.7559   1.1614   29.210   13.983   0.5988   20.032   56.401   19.528   2.5777   1.6648   6.9342   1.6198 -0.000000 0.000000 
1 1 1   14    0   17 o   2.8187   1.3110  -6.1444   19.165 -19.9000   26.618   8.6618   27.616   2.3621   1.6362   3.2753   2.0489 -0.000000 0.000000 
1 1 1   14    0   18 o   5.6069   2.0707   44.248   21.518   44.248   21.518   0.0000   0.0000   5.6069   2.0707   5.6069   2.0707 -0.000000 0.000000 
1 1 1   14    0   19 o   4.7698   1.6347   35.179   18.111   37.207   22.160   31.100   31.429   5.0247   2.1550   4.5148   2.4587 -0.000000 0.000000 
1 1 1   14    0   20 o   4.9377   1.7153   32.590   22.976   63.300   34.534   8.2000   30.775   6.4818   2.6816   3.3935   2.1397 -0.000000 0.000000 
1 1 1   14    0   21 f   3.3498   1.5454   3.9677   25.451  -5.5121   35.599   13.879   36.400   3.0600   2.0555   3.6395   2.3082 -0.000000 0.000000 
1 1 1   14    0   22 o   3.7450   1.6417   17.412   24.710   44.589   38.945  -0.9000   31.968   4.5898   2.6430   2.9003   1.9481 -0.000000 0.000000 
1 1 1   14    0   23 o   3.8162   2.2571   25.449   29.680   25.449   29.680   0.0000   0.0000   3.8162   2.2571   3.8162   2.2571 -0.000000 0.000000 
1 1 1   14    0   24 o   3.1003   1.4397   6.1883   22.784  -4.4000   35.294   13.753   29.832   2.9285   1.9900   3.2721   2.0811 -0.000000 0.000000 
1 1 1   14    0   25 o   4.5590   2.0401   39.682   40.313   22.048   55.581   59.255   58.558   4.0658   2.6779   5.0522   3.0786 -0.000000 0.000000 
1 1 1   14    1    1 o   4.5129   1.6891   16.600   20.558   16.600   20.558   0.0000   0.0000   4.5129   1.6891  ?   ?       ?      ? 
1 1 1   14    1    2 o   7.2879   0.5768   53.591   8.4004   51.594   11.588   55.804   12.195   7.1455   0.8109   7.4304   0.8206 -0.2849007 1.153656 
1 1 1   14    1    3 o   2.7154   0.7340   3.8240   5.2442   1.4187   6.2563   9.5073   9.6169   2.1615   0.8923   3.2693   1.1658 -1.107794 1.468049 
1 1 1   14    1    4 o   4.6270   0.8343   22.484   7.6554   24.912   11.948   20.793   9.9711   4.8309   1.2326   4.4232   1.1246 0.4076447 1.668557 
1 1 1   14    1    5 o   3.4424   0.8287   7.3564   8.0761  -5.8627   11.336   20.979   11.508   2.4251   1.0959   4.4596   1.2435 -2.034419 1.657471 
1 1 1   14    1    6 o   3.6590   0.8713   13.114   7.3942   13.762   9.2445   11.964   12.319   3.6606   1.1402   3.6574   1.3178 0.3121853E-02 1.742628 
1 1 1   14    1    7 o   3.1047   0.8470   6.9122   7.4161   3.0685   12.302   9.1066   9.2951   3.0134   1.2482   3.1961   1.1454 -0.1827047 1.694060 
1 1 1   14    1    8 o   3.6370   0.8399   13.034   7.7686   0.8331   12.958   19.880   9.7064   2.9545   1.2558   4.3194   1.1157 -1.364964 1.679841 
1 1 1   14    1    9 o   6.5910   0.8158   47.302   10.162   33.336   14.888   59.482   13.903   5.5459   1.3540   7.6361   0.9104 -2.090224 1.631630 
1 1 1   14    1   10 o   3.8427   0.8541   14.805   7.2212   13.047   9.3494   17.404   11.369   3.5919   1.1503   4.0935   1.2627 -0.5015910 1.708141 
1 1 1   14    1   11 o   5.8790   0.8033   36.787   9.1803   44.493   12.852   28.759   13.118   6.5950   0.9744   5.1630   1.2774 1.431957 1.606571 
1 1 1   14    1   12 o   6.7832   0.7029   46.584   9.4812   53.299   14.297   41.312   12.667   7.2152   0.9908   6.3512   0.9972 0.8639202 1.405728 
1 1 1   14    1   13 o   4.9707   1.2487   23.547   15.782   17.324   22.571   29.500   22.076   4.6138   1.7601   5.3275   1.7718 -0.7136765 2.497446 
1 1 1   14    1   14 o   3.7577   0.9749   8.7520   11.337   22.441   14.218 -15.1463   18.785   4.6170   1.4101   2.8985   1.3465 1.718584 1.949735 
1 1 1   14    1   15 f   3.3664   0.9713   2.8033   10.187   13.650   17.095  -3.1688   12.685   4.0403   1.5341   2.6924   1.1917 1.347878 1.942576 
1 1 1   14    1   16 o   5.5937   0.9931   36.913   11.476   45.413   13.803   17.879   20.655   6.6529   1.0373   4.5345   1.6939 2.118402 1.986272 
1 1 1   14    1   17 o   3.4818   1.1095 -10.1626   16.758 -30.2179   27.483   1.7065   21.143   3.2485   1.5455   3.7152   1.5922 -0.4667075 2.218941 
1 1 1   14    1   18 o   5.3140   1.1848   31.563   14.031   32.794   18.586   29.932   21.394   5.4034   1.6038   5.2246   1.7445 0.1787372 2.369698 
1 1 1   14    1   19 o   4.0642   1.1888   6.0679   15.965   12.409   21.977  -1.0174   23.231   4.3243   1.7119   3.8041   1.6498 0.5201986 2.377515 
1 1 1   14    1   20 o   3.8769   1.1296   6.7952   14.275  -0.7873   22.340   12.027   18.557   3.7069   1.6128   4.0468   1.5820 -0.3398588 2.259126 
1 1 1   14    1   21 f   3.5270   1.1542 -12.5539   18.580 -16.8275   23.609  -5.6000   30.116   3.1545   1.4798   3.8994   1.7716 -0.7448654 2.308355 
1 1 1   14    1   22 f   4.1023   1.2045   13.720   17.059  -0.9961   24.435   27.713   23.827   3.5165   1.5969   4.6881   1.8036 -1.171663 2.409022 
1 1 1   14    1   23 o   5.9884   1.2943   56.360   20.689   71.782   23.192  -3.7403   45.784   7.6070   1.5762   4.3698   2.0534 3.237145 2.588574 
1 1 1   14    1   24 o   6.4515   2.1620   65.766   32.859   0.0000   0.0000   65.766   32.859  ?   ?    6.4515   2.1620      ?      ? 
1 1 1   14    1   25 o   5.3061   1.4630   27.620   21.681   8.5103   25.984   71.413   39.335   3.9600   1.7307   6.6521   2.3592 -2.692060 2.925939 
1 1 1   14    2    0 o   15.105   1.0980  239.681   32.227  224.912   45.736  254.244   45.416   14.599   1.6171   15.611   1.4855 -0.000000 0.000000 
1 1 1   14    2    1 o   8.7822   0.6245   79.212   10.598   73.426   17.015   82.879   13.547   8.5011   1.0008   9.0634   0.7473 -0.5623360 1.249016 
1 1 1   14    2    2 o   11.238   0.6271  130.041   13.338  121.748   22.491  134.540   16.565   10.931   1.0288   11.546   0.7173 -0.6151714 1.254188 
1 1 1   14    2    3 o   5.2733   0.8188   29.560   8.3808   29.300   11.426   29.864   12.330   5.2543   1.1214   5.2923   1.1934 -0.3800917E-01 1.637627 
1 1 1   14    2    4 o   6.0095   0.7735   37.410   9.1010   34.799   12.661   40.201   13.091   5.7380   1.1434   6.2810   1.0421 -0.5430222 1.547065 
1 1 1   14    2    5 o   4.0607   0.8480   16.827   7.0557   17.822   12.328   16.342   8.6045   4.1812   1.3190   3.9403   1.0660 0.2408993 1.695910 
1 1 1   14    2    6 o   3.9092   1.0283   11.555   8.4778   10.555   9.2503   16.800   21.192   3.3288   1.1466   4.4897   1.7072 -1.160884 2.056544 
1 1 1   14    2    7 o   3.5513   0.8526   12.043   7.2512   10.074   10.019   14.209   10.508   3.3439   1.1901   3.7587   1.2211 -0.4148476 1.705141 
1 1 1   14    2    8 o   5.8357   0.7391   35.870   8.3423   32.190   12.348   38.960   11.315   5.4902   1.1609   6.1811   0.9153 -0.6908569 1.478289 
1 1 1   14    2    9 o   4.9233   0.7892   26.311   7.5745   22.307   11.445   29.432   10.104   4.5637   1.2272   5.2829   0.9927 -0.7192531 1.578492 
1 1 1   14    2   10 o   6.7286   0.6326   46.118   8.5021   45.008   12.242   47.153   11.816   6.6468   0.9209   6.8104   0.8675 -0.1636176 1.265191 
1 1 1   14    2   11 o   3.7720   0.8798   13.800   8.0306   19.690   11.181   7.5241   11.542   4.2996   1.2350   3.2444   1.2533 1.055265 1.759556 
1 1 1   14    2   12 o   5.9421   0.8921   34.939   9.9311   27.274   12.179   50.150   17.157   5.0384   1.2213   6.8458   1.3006 -1.807378 1.784168 
1 1 1   14    2   13 f   5.6709   0.9832   33.893   10.796   30.683   13.611   39.338   17.729   5.3351   1.2899   6.0067   1.4843 -0.6716499 1.966468 
1 1 1   14    2   14 o   5.0828   0.9989   27.729   10.796   35.437   15.070   19.603   15.473   5.7371   1.3380   4.4285   1.4835 1.308620 1.997784 
1 1 1   14    2   15 o   3.7351   1.0097   8.8752   12.115   20.992   14.325 -21.5561   22.702   4.4365   1.4242   3.0337   1.4318 1.402774 2.019481 
1 1 1   14    2   16 o   3.6546   0.9973   8.9227   10.556   15.189   15.197   3.0805   14.674   4.0652   1.4637   3.2439   1.3550 0.8213348 1.994640 
1 1 1   14    2   17 o   6.3519   0.8587   42.047   10.621   53.992   15.903   32.430   14.269   7.2355   1.0990   5.4684   1.3198 1.767056 1.717445 
1 1 1   14    2   18 o   3.7606   1.0796   8.0806   12.998   15.339   15.657  -8.0200   23.318   4.0456   1.4813   3.4757   1.5710 0.5698216 2.159272 
1 1 1   14    2   19 o   3.3992   1.4720  -0.8350   18.440   0.0000   0.0000  -0.8350   18.440  ?   ?    3.3992   1.4720      ?      ? 
1 1 1   14    2   20 o   5.7575   1.3722   25.101   18.857   7.8230   22.707   63.487   33.846   4.1123   1.6989   7.4027   2.1553 -3.290400 2.744374 
1 1 1   14    2   21 f   4.4584   1.1514   14.645   14.033   38.533   23.011   0.4997   17.707   5.6401   1.8045   3.2767   1.4305 2.363398 2.302710 
1 1 1   14    2   22 o   4.6414   1.4096   21.535   23.386   28.598   27.577   3.4450   44.131   4.8235   1.9151   4.4594   2.0690 0.3641081 2.819266 
1 1 1   14    2   23 o   3.6564   1.1498   3.5932   16.941   6.8476   23.308  -0.0517   24.667   3.7420   1.6372   3.5708   1.6148 0.1711993 2.299544 
1 1 1   14    2   24 o   3.7393   1.1682   4.4262   17.150  -5.6648   22.584   18.170   26.357   3.2352   1.4936   4.2434   1.7967 -1.008158 2.336465 
1 1 1   14    3    0 f   4.7874   1.1039   32.851   9.9429   20.670   17.477   38.681   12.090   3.6926   1.8817   5.8823   1.1547 -0.000000 0.000000 
1 1 1   14    3    1 o   6.5865   0.7888   45.273   9.9193   59.826   14.467   32.363   13.627   7.6710   0.9430   5.5020   1.2648 2.168955 1.577630 
1 1 1   14    3    2 o   11.461   0.5734  132.035   13.017  139.959   20.075  126.286   17.099   11.748   0.8544   11.175   0.7651 0.5731497 1.146890 
1 1 1   14    3    3 f   3.3801   0.9068   8.7021   8.2704   9.4071   10.420   7.5021   13.595   3.3218   1.2097   3.4385   1.3511 -0.1166282 1.813530 
1 1 1   14    3    4 o   11.038   0.6592  126.826   13.108  115.700   23.996  131.559   15.650   10.649   1.1267   11.427   0.6848 -0.7785215 1.318490 
1 1 1   14    3    5 o   5.0271   0.6465   26.176   6.3447   23.996   9.0479   28.285   8.8994   4.7713   0.9809   5.2829   0.8423 -0.5115814 1.292920 
1 1 1   14    3    6 o   9.2087   0.5684   86.537   10.445   82.012   14.992   90.807   14.562   8.9675   0.8359   9.4499   0.7705 -0.4824362 1.136819 
1 1 1   14    3    7 o   7.7907   0.5467   62.725   8.3314   71.032   11.216   52.500   12.444   8.3902   0.6684   7.1913   0.8652 1.198831 1.093340 
1 1 1   14    3    8 o   6.3214   0.6858   39.458   8.3101   36.167   10.202   45.948   14.326   5.9596   0.8559   6.6831   1.0718 -0.7235718 1.371618 
1 1 1   14    3    9 o   3.6135   0.9430   9.9400   8.7170   6.7773   10.809   15.822   14.741   3.1291   1.2117   4.0979   1.4452 -0.9688537 1.885990 
1 1 1   14    3   10 o   6.0671   0.7300   38.502   8.4049   37.199   13.399   39.347   10.792   5.9131   1.1744   6.2211   0.8674 -0.3079844 1.459998 
1 1 1   14    3   11 f   2.8215   0.8277   0.6157   8.0878   8.0071   11.410  -6.8475   11.466   3.2645   1.2500   2.3785   1.0854 0.8860860 1.655499 
1 1 1   14    3   12 o   6.2670   0.6889   40.000   8.6219   43.142   12.538   37.180   11.876   6.5012   0.9643   6.0327   0.9843 0.4684749 1.377883 
1 1 1   14    3   13 o   4.4206   1.1637   17.228   13.043   19.016   15.404   12.700   24.517   4.3662   1.4802   4.4751   1.7960 -0.1088800 2.327358 
1 1 1   14    3   14 f   2.9408   0.9203  -5.6860   10.952 -13.0812   15.608   1.4883   15.373   2.6396   1.2266   3.2420   1.3724 -0.6023397 1.840692 
1 1 1   14    3   15 o   3.8295   0.9623   12.302   10.178   22.893   13.896   0.0456   14.949   4.5848   1.3927   3.0742   1.3283 1.510579 1.924611 
1 1 1   14    3   16 o   3.7931   1.0786   9.0454   12.329 -18.4000   27.553   15.916   13.786   3.5472   1.6419   4.0389   1.3993 -0.4916968 2.157275 
1 1 1   14    3   17 o   3.1591   1.3680  -0.9687   15.925   0.0000   0.0000  -0.9687   15.925  ?   ?    3.1591   1.3680      ?      ? 
1 1 1   14    3   18 o   2.8640   0.9403 -14.3418   13.103  -6.2501   16.868 -26.6536   20.806   2.9871   1.3445   2.7410   1.3150 0.2461209 1.880648 
1 1 1   14    3   19 o   4.9954   1.1026   18.549   13.233   2.2572   16.347   49.524   22.540   3.3424   1.4151   6.6483   1.6911 -3.305830 2.205100 
1 1 1   14    3   20 o   6.0764   1.3260   42.774   18.326   52.307   22.348   23.200   32.021   6.8542   1.6500   5.2986   2.0762 1.555573 2.652037 
1 1 1   14    3   21 o   5.2404   1.1778   30.088   16.151   4.1061   23.555   53.143   22.189   3.8296   1.6611   6.6512   1.6704 -2.821637 2.355687 
1 1 1   14    3   22 o   5.4552   1.4977   35.911   19.951   35.925   21.674   35.828   51.061   5.3517   1.7545   5.5588   2.4279 -0.2070727 2.995456 
1 1 1   14    3   23 o   6.8312   1.1440   62.100   16.128   76.647   21.592   43.741   24.257   8.0791   1.3363   5.5834   1.8573 2.495723 2.288062 
1 1 1   14    3   24 o   5.2704   1.3897   41.266   20.291   29.755   30.709   50.185   27.033   4.7477   1.9697   5.7931   1.9608 -1.045314 2.779345 
1 1 1   14    4    0 o   12.939   0.9876  183.736   22.279  155.519   38.479  197.965   27.325   11.978   1.7065   13.900   0.9946 -0.000000 0.000000 
1 1 1   14    4    1 o   8.3092   0.9900   70.319   16.452   0.0000   0.0000   70.319   16.452  ?   ?    8.3092   0.9900      ?      ? 
1 1 1   14    4    2 o   5.7119   1.1758   34.609   14.083   32.580   18.371   37.500   21.931   5.5169   1.5826   5.9070   1.7393 -0.3900318 2.351547 
1 1 1   14    4    3 o   11.828   0.5394  141.874   11.978  139.255   20.806  143.173   14.649   11.727   0.8871   11.930   0.6140 -0.2026081 1.078843 
1 1 1   14    4    4 o   7.5647   0.5482   57.889   8.1811   57.491   12.629   58.177   10.739   7.5355   0.8380   7.5938   0.7071 -0.5826569E-01 1.096435 
1 1 1   14    4    5 o   14.438   0.4196  210.467   12.116  208.975   17.147  211.955   17.123   14.387   0.5959   14.490   0.5909 -0.1033773 0.8392016 
1 1 1   14    4    6 o   7.3841   0.5405   54.585   7.9113   45.368   10.626   66.047   11.850   6.6891   0.7943   8.0791   0.7334 -1.389977 1.081082 
1 1 1   14    4    7 o   7.4114   0.7631   61.270   9.9451   45.807   16.822   69.578   12.331   6.5322   1.3328   8.2906   0.7437 -1.758410 1.526221 
1 1 1   14    4    8 f   4.3281   0.8607   17.553   8.2490   7.8285   10.660   32.065   13.023   3.1946   1.2118   5.4615   1.2227 -2.266840 1.721478 
1 1 1   14    4    9 o   6.5819   0.7897   45.522   9.6354   46.226   11.986   44.237   16.199   6.7399   0.8892   6.4240   1.3054 0.3158865 1.579443 
1 1 1   14    4   10 o   5.8795   0.7483   37.663   8.3213   49.124   11.436   24.768   12.131   6.9555   0.8221   4.8035   1.2505 2.151982 1.496527 
1 1 1   14    4   11 o   4.7095   0.9602   24.390   9.5984   27.859   12.253   18.883   15.441   5.0775   1.2215   4.3415   1.4819 0.7360773 1.920435 
1 1 1   14    4   12 o   3.8204   0.9949   11.426   10.373   18.699   14.718   4.2492   14.621   4.3247   1.4469   3.3162   1.3660 1.008538 1.989842 
1 1 1   14    4   13 o   3.0533   1.2697   2.8824   12.803   0.0000   0.0000   2.8824   12.803  ?   ?    3.0533   1.2697      ?      ? 
1 1 1   14    4   14 f   6.6779   1.0616   47.946   12.042   48.688   13.625   45.300   25.738   6.9151   0.9852   6.4407   1.8807 0.4744191 2.123127 
1 1 1   14    4   15 f   4.9169   1.0375   26.162   12.174   8.1779   18.839   39.057   15.952   3.8507   1.5641   5.9831   1.3635 -2.132405 2.075010 
1 1 1   14    4   16 o   5.1448   1.0631   29.253   11.739   24.296   17.361   33.428   15.934   4.7870   1.5703   5.5026   1.4335 -0.7156305 2.126215 
1 1 1   14    4   17 o   3.9424   1.5207   11.720   16.973   0.0000   0.0000   11.720   16.973  ?   ?    3.9424   1.5207      ?      ? 
1 1 1   14    4   18 o   4.3631   1.2187   11.811   16.964   24.991   19.900 -23.2294   32.447   4.9362   1.6823   3.7901   1.7637 1.146116 2.437374 
1 1 1   14    4   19 o   4.2031   1.1215   2.5788   15.694   35.336   22.773 -27.0473   21.658   5.6021   1.7954   2.8041   1.3443 2.798055 2.242952 
1 1 1   14    4   20 f   5.3165   1.0321   28.978   12.510   10.652   16.848   51.495   18.676   3.8137   1.5024   6.8192   1.4157 -3.005490 2.064279 
1 1 1   14    4   21 o   3.5963   1.1107   2.4290   15.362 -35.5000   32.988   12.932   17.359   3.3471   1.6183   3.8455   1.5218 -0.4983859 2.221410 
1 1 1   14    4   22 o   6.2619   1.3703   45.412   17.022   39.055   19.650   64.519   34.068   5.6706   1.6397   6.8532   2.1960 -1.182625 2.740607 
1 1 1   14    4   23 o   3.7643   1.1950   0.8734   18.703 -11.4646   24.591   17.805   28.807   3.2108   1.5075   4.3178   1.8547 -1.106938 2.390074 
1 1 1   14    4   24 o   5.2343   1.2766   40.230   17.511   50.787   22.149   22.636   28.594   6.0549   1.7380   4.4137   1.8703 1.641267 2.553130 
1 1 1   14    5    0 o   12.942   0.8809  167.638   21.287  195.383   37.072  153.991   26.001   13.672   1.3886   12.212   1.0842 -0.000000 0.000000 
1 1 1   14    5    1 o   3.2017   0.7745   9.2158   5.8780   11.993   9.3840   7.4227   7.5405   3.5002   1.1548   2.9033   1.0326 0.5969088 1.549096 
1 1 1   14    5    2 o   10.342   0.6106  104.457   12.151   95.257   14.981  122.144   20.773   9.7122   0.7713   10.971   0.9467 -1.258516 1.221128 
1 1 1   14    5    3 o   3.0679   0.7887   7.3703   6.2097   4.8601   7.9925   11.193   9.8633   2.6935   1.0423   3.4423   1.1841 -0.7487705 1.577476 
1 1 1   14    5    4 o   4.5977   0.9937   23.996   10.464   7.0000   19.915   30.478   12.298   3.8741   1.5948   5.3213   1.1859 -1.447243 1.987386 
1 1 1   14    5    5 o   3.0602   0.8834  -0.3165   8.4587   12.800   14.866  -6.5960   10.286   3.8803   1.4395   2.2402   1.0246 1.640112 1.766879 
1 1 1   14    5    6 o   3.9010   0.7180   14.621   6.2541   4.8694   8.3604   27.011   9.4241   2.7330   1.0636   5.0690   0.9648 -2.335947 1.436045 
1 1 1   14    5    7 o   5.1380   0.7641   27.488   7.5617   34.147   11.639   22.624   9.9467   5.6776   1.0641   4.5984   1.0969 1.079253 1.528252 
1 1 1   14    5    8 o   2.8391   0.8172   2.4768   7.2615   7.6056   11.510  -0.9138   9.3589   3.2542   1.2531   2.4240   1.0492 0.8301823 1.634393 
1 1 1   14    5    9 o   2.6245   0.7995  -1.2212   7.8359 -10.8366   13.179   4.0366   9.7456   2.4348   1.1300   2.8143   1.1313 -0.3795056 1.599007 
1 1 1   14    5   10 o   2.7526   0.8534  -1.9895   8.5629  -2.4979   10.555  -1.0109   14.645   2.4818   1.0933   3.0234   1.3106 -0.5416589 1.706752 
1 1 1   14    5   11 o   8.3515   0.7567   77.916   10.699   85.602   12.820   60.273   19.422   9.1991   0.6968   7.5040   1.3435 1.695137 1.513409 
1 1 1   14    5   12 o   4.8444   0.9668   25.664   9.7204   28.487   12.207   20.773   16.070   5.1552   1.2055   4.5336   1.5119 0.6215868 1.933626 
1 1 1   14    5   13 o   5.6731   0.9268   33.919   11.094   52.533   16.011   16.729   15.387   7.1472   1.1201   4.1991   1.4770 2.948127 1.853654 
1 1 1   14    5   14 o   3.0887   0.9606  -3.7144   11.158  -6.6305   14.143   1.0922   18.158   2.7146   1.2256   3.4629   1.4796 -0.7482560 1.921231 
1 1 1   14    5   15 o   4.3332   1.0228   19.165   10.399   22.193   12.992   13.768   17.348   4.5664   1.3370   4.1001   1.5481 0.4663363 2.045556 
1 1 1   14    5   16 o   5.2979   1.1784   31.297   13.928   27.170   21.912   34.094   18.041   5.0761   1.7638   5.5198   1.5633 -0.4437203 2.356871 
1 1 1   14    5   17 f   4.5036   0.9562   21.017   10.752   34.975   14.208   2.3146   16.446   5.6644   1.2838   3.3428   1.4176 2.321532 1.912498 
1 1 1   14    5   18 o   4.9654   1.2655   18.672   16.037   37.200   26.725   8.2459   20.048   5.9426   1.9482   3.9882   1.6158 1.954386 2.531050 
1 1 1   14    5   19 o   4.3914   1.2372   15.599   15.768   17.244   19.209   12.200   27.611   4.3092   1.6286   4.4736   1.8629 -0.1643610 2.474359 
1 1 1   14    5   20 o   4.2982   1.0415   20.805   11.850   29.539   14.466   2.9917   20.660   5.0333   1.3908   3.5631   1.5506 1.470175 2.082944 
1 1 1   14    5   21 f   3.9156   1.0880   9.0067   13.554  -7.0322   17.948   30.294   20.677   2.9190   1.3418   4.9122   1.7130 -1.993174 2.175956 
1 1 1   14    5   22 o   4.5169   1.2288   19.751   16.706   3.0506   25.609   32.123   22.042   3.8718   1.7045   5.1619   1.7704 -1.290053 2.457585 
1 1 1   14    5   23 o   6.6074   1.6766   58.766   23.219  109.454   54.726   47.639   25.641   7.3848   2.7575   5.8301   1.9081 1.554704 3.353294 
1 1 1   14    5   24 o   3.9127   1.2733   7.4968   17.930 -18.7016   53.923   10.754   19.012   4.1826   2.0332   3.6427   1.5333 0.5399592 2.546546 
1 1 1   14    6    0 o   20.589   1.0157  440.626   37.291  442.100   44.277  437.028   69.167   20.813   1.0701   20.366   1.7267 -0.000000 0.000000 
1 1 1   14    6    1 o   5.2804   0.8284   29.912   8.5279   32.510   11.962   27.225   12.161   5.5275   1.1204   5.0332   1.2207 0.4943237 1.656889 
1 1 1   14    6    2 o   14.176   0.5408  203.820   14.817  203.109   18.684  205.025   24.321   14.170   0.6593   14.181   0.8575 -0.1099014E-01 1.081638 
1 1 1   14    6    3 o   4.2116   0.8842   18.864   7.9930   19.631   11.114   18.042   11.504   4.2847   1.2314   4.1384   1.2692 0.1463051 1.768417 
1 1 1   14    6    4 o   4.1133   1.2125   17.781   10.652   17.781   10.652   0.0000   0.0000   4.1133   1.2125  ?   ?       ?      ? 
1 1 1   14    6    5 o   4.3909   0.8364   20.461   7.5955   16.354   10.709   24.618   10.774   3.9772   1.2254   4.8047   1.1386 -0.8275223 1.672725 
1 1 1   14    6    6 o   12.066   0.6488  151.120   14.287  142.300   25.784  155.027   17.162   11.754   1.0968   12.377   0.6933 -0.6229706 1.297572 
1 1 1   14    6    7 o   4.8741   0.8816   22.929   8.6444   37.914   14.472   14.617   10.778   5.9441   1.2567   3.8041   1.2367 2.140046 1.763161 
1 1 1   14    6    8 o   6.8844   0.7118   45.208   9.1146   40.234   10.802   57.503   16.983   6.2919   0.8584   7.4770   1.1357 -1.185129 1.423594 
1 1 1   14    6    9 o   4.8922   0.9074   25.238   8.3533   24.915   9.8348   26.073   15.827   4.8420   1.0461   4.9425   1.4829 -0.1005049 1.814782 
1 1 1   14    6   10 o   4.8826   0.8764   25.651   8.5918   29.211   12.489   22.453   11.838   5.1995   1.2217   4.5656   1.2567 0.6338835 1.752711 
1 1 1   14    6   11 o   4.6365   1.1596   20.681   12.725   15.847   24.271   22.514   14.944   4.6328   1.8097   4.6402   1.4505 -0.7433414E-02 2.319227 
1 1 1   14    6   12 o   7.6281   0.6474   58.722   9.7303   45.960   13.093   74.463   14.542   6.7020   0.9768   8.5543   0.8500 -1.852328 1.294850 
1 1 1   14    6   13 o   4.3894   0.9559   19.139   10.511   1.8689   16.208   31.675   13.809   3.3415   1.4116   5.4372   1.2894 -2.095702 1.911810 
1 1 1   14    6   14 o   4.2812   1.1169   17.203   12.640   15.446   17.778   18.998   17.975   4.1612   1.5681   4.4011   1.5909 -0.2398586 2.233807 
1 1 1   14    6   15 o   3.7464   0.9844   10.258   11.318 -25.3948   23.505   21.020   12.914   3.0415   1.4419   4.4513   1.3405 -1.409721 1.968707 
1 1 1   14    6   16 f   3.6178   1.0267   7.6087   11.331   7.2929   16.031   7.9239   16.018   3.5998   1.4496   3.6358   1.4543 -0.3597546E-01 2.053424 
1 1 1   14    6   17 o   4.3125   1.1142   17.278   13.046   6.8806   20.013   24.961   17.203   3.8245   1.5887   4.8006   1.5626 -0.9761055 2.228348 
1 1 1   14    6   18 o   6.0456   1.1501   43.016   13.956   25.058   26.885   49.640   16.328   5.2487   1.9381   6.8425   1.2388 -1.593836 2.300147 
1 1 1   14    6   19 o   4.4349   1.3125   6.8140   19.678  -2.6075   26.447   18.500   29.454   3.9285   1.7307   4.9414   1.9737 -1.012963 2.625033 
1 1 1   14    6   20 o   4.1345   1.1324   16.012   13.318   12.701   17.918   20.099   19.908   3.8776   1.5424   4.3913   1.6583 -0.5136428 2.264727 
1 1 1   14    6   21 o   3.8231   1.0741   14.569   12.381   9.9827   17.236   19.458   17.795   3.5422   1.4732   4.1041   1.5635 -0.5618610 2.148204 
1 1 1   14    6   22 f   6.5546   1.2501   63.825   17.120   21.851   43.360   71.577   18.634   5.0375   2.2178   8.0717   1.1543 -3.034208 2.500163 
1 1 1   14    6   23 o   4.9337   1.3653   29.139   22.142   50.619   28.583  -3.1000   35.016   5.8995   2.0162   3.9679   1.8417 1.931614 2.730680 
1 1 1   14    6   24 o   6.2398   1.6418   61.071   25.280   57.339   28.668   74.118   53.606   6.2644   2.0152   6.2153   2.5925 0.4909754E-01 3.283587 
1 1 1   14    7    0 o   2.2256   1.0031   2.6821   8.4125   0.6000   18.195   3.2482   9.4874   2.4626   1.5890   1.9887   1.2246 -0.000000 0.000000 
1 1 1   14    7    1 o   5.7793   1.1072   35.771   13.541   49.500   19.721   23.525   18.625   6.7404   1.5014   4.8183   1.6276 1.922176 2.214352 
1 1 1   14    7    2 o   6.3569   1.1450   42.701   14.022   42.701   14.022   0.0000   0.0000   6.3569   1.1450  ?   ?       ?      ? 
1 1 1   14    7    3 o   7.9664   0.6690   65.607   10.382   59.637   16.206   69.764   13.522   7.6359   1.0611   8.2969   0.8149 -0.6609259 1.337929 
1 1 1   14    7    4 o   9.1021   0.6130   84.240   11.041   84.167   14.599   84.338   16.877   9.1085   0.8014   9.0957   0.9278 0.1277447E-01 1.225937 
1 1 1   14    7    5 o   9.2994   0.6352   87.663   11.422   90.530   18.839   85.997   14.362   9.3959   1.0025   9.2028   0.7803 0.1931028 1.270402 
1 1 1   14    7    6 o   6.2701   0.6972   41.560   8.3476   33.996   12.227   48.164   11.424   5.6556   1.1206   6.8845   0.8297 -1.228953 1.394333 
1 1 1   14    7    7 o   7.5208   0.6271   55.818   9.1299   51.122   11.361   64.380   15.340   7.0997   0.8001   7.9418   0.9658 -0.8421640 1.254167 
1 1 1   14    7    8 o   3.3003   0.8899   7.2874   7.8046   11.990   13.505   4.9291   9.5633   3.7376   1.3747   2.8631   1.1306 0.8745039 1.779891 
1 1 1   14    7    9 o   4.0726   0.8688   16.670   8.0892   25.263   11.702   8.8062   11.194   4.8361   1.2122   3.3091   1.2449 1.526985 1.737581 
1 1 1   14    7   10 f   2.9780   0.8877  -0.7016   8.9746   7.9717   14.641  -5.9224   11.359   3.5415   1.3988   2.4145   1.0934 1.127029 1.775445 
1 1 1   14    7   11 o   4.4455   1.0481   19.054   11.206   11.931   15.405   27.059   16.332   3.8595   1.4585   5.0316   1.5057 -1.172069 2.096239 
1 1 1   14    7   12 o   4.4796   1.1140   16.119   10.166   13.672   11.252   27.000   23.726   3.7412   1.2650   5.2181   1.8341 -1.476881 2.228097 
1 1 1   14    7   13 f   5.0271   1.2571   14.891   18.658   46.853   26.702 -15.6000   26.080   6.5136   1.9195   3.5406   1.6238 2.972960 2.514191 
1 1 1   14    7   14 f   4.9487   1.0682   24.031   11.678   37.238   18.597   15.435   15.004   5.8238   1.5637   4.0737   1.4557 1.750163 2.136435 
1 1 1   14    7   15 o   5.4953   1.1692   34.148   14.035   38.902   18.252   27.271   21.953   5.8978   1.5331   5.0929   1.7657 0.8048801 2.338432 
1 1 1   14    7   16 o   5.5032   1.3591   27.635   20.873  -3.8000   32.290   50.200   27.358   4.3253   1.9086   6.6810   1.9356 -2.355723 2.718290 
1 1 1   14    7   17 o   3.5325   1.0593   1.7033   13.168   7.8709   18.697  -4.3666   18.549   3.8236   1.5563   3.2414   1.4376 0.5822077 2.118624 
1 1 1   14    7   18 o   3.9115   1.2345  -3.7364   18.577  -0.0181   22.288 -12.2000   33.626   3.7132   1.6132   4.1097   1.8691 -0.3964632 2.468954 
1 1 1   14    7   19 o   4.7189   1.3742   4.9715   16.441   36.813   39.821  -1.5715   18.051   6.1241   2.3375   3.3138   1.4456 2.810382 2.748356 
1 1 1   14    7   20 o   4.8762   1.0610   23.079   11.416   12.676   14.009   43.648   19.698   3.6945   1.3921   6.0580   1.6015 -2.363522 2.121917 
1 1 1   14    7   21 o   4.6535   1.4311   9.0476   22.806  -5.7851   27.022   45.770   42.517   3.6006   1.6519   5.7063   2.3374 -2.105627 2.862184 
1 1 1   14    7   22 o   4.7369   1.2378   28.723   16.033   18.562   25.326   35.519   20.712   4.2872   1.7846   5.1865   1.7158 -0.8992562 2.475615 
1 1 1   14    7   23 o   3.7093   1.1296   7.6586   15.782  -5.0588   23.627   17.905   21.208   3.3199   1.5309   4.0986   1.6614 -0.7786984 2.259226 
1 1 1   14    7   24 o   5.6938   1.4144   35.346   17.020   72.920   37.285   25.456   19.129   6.8093   2.3029   4.5782   1.6429 2.231102 2.828814 
1 1 1   14    8    1 o   5.2112   1.0137   28.685   10.185   28.685   10.185   0.0000   0.0000   5.2112   1.0137  ?   ?       ?      ? 
1 1 1   14    8    2 o   3.9780   1.5050   12.800   16.417   12.800   16.417   0.0000   0.0000   3.9780   1.5050  ?   ?       ?      ? 
1 1 1   14    8    3 o   4.4437   0.8582   20.020   7.5792   16.960   9.3734   25.801   12.882   3.9978   1.1249   4.8896   1.2962 -0.8917837 1.716300 
1 1 1   14    8    4 o   3.7986   0.8487   14.946   7.1912   16.472   9.2018   12.552   11.526   3.9446   1.1162   3.6526   1.2787 0.2920260 1.697327 
1 1 1   14    8    5 f   2.5101   0.7737  -2.3620   7.5213   2.5121   9.8111  -9.3093   11.713   2.7086   1.1177   2.3116   1.0702 0.3970170 1.547419 
1 1 1   14    8    6 o   2.6976   0.8663  -5.5581   8.3361  -6.2388   9.4199  -3.1000   17.900   2.1383   0.9789   3.2569   1.4296 -1.118601 1.732643 
1 1 1   14    8    7 o   4.3216   0.9052   19.206   8.1751   22.048   13.414   17.527   10.311   4.5643   1.3643   4.0788   1.1902 0.4855671 1.810477 
1 1 1   14    8    9 o   3.8746   1.0358   10.008   11.013   19.784   17.647   3.7722   14.095   4.5162   1.5821   3.2329   1.3373 1.283248 2.071609 
1 1 1   14    8   10 o   4.0198   0.9803   13.251   11.479   26.781   14.051 -13.9000   19.903   4.9921   1.3671   3.0475   1.4053 1.944654 1.960542 
1 1 1   14    8   11 o   3.8332   0.9441   13.322   8.9180   18.428   13.539   9.4093   11.853   4.2485   1.3863   3.4179   1.2819 0.8306460 1.888173 
1 1 1   14    8   12 o   6.1994   0.8623   22.648   11.759  -3.2474   13.730   93.900   22.775   2.8335   1.2477   9.5654   1.1905 -6.731891 1.724556 
1 1 1   14    8   13 o   5.8092   1.1704   37.861   12.749   36.000   27.528   38.369   14.384   5.6942   1.9771   5.9242   1.2531 -0.2299528 2.340779 
1 1 1   14    8   14 o   5.7429   1.3039   32.321   13.730   31.037   14.961   39.175   34.561   5.3420   1.3878   6.1438   2.2079 -0.8017545 2.607837 
1 1 1   14    8   15 o   4.1301   1.0605   15.622   11.347   17.782   15.982   13.426   16.114   4.2786   1.5052   3.9816   1.4944 0.2970140 2.121083 
1 1 1   14    8   16 o   4.9880   1.1297   23.744   14.706   1.1681   21.005   45.444   20.594   3.6461   1.5750   6.3298   1.6200 -2.683734 2.259456 
1 1 1   14    8   17 o   5.1374   1.0913   22.861   13.256   6.1155   17.151   47.702   20.890   3.6517   1.4889   6.6231   1.5959 -2.971427 2.182579 
1 1 1   14    8   18 o   4.6488   1.6351   22.668   18.857   0.0000   0.0000   22.668   18.857  ?   ?    4.6488   1.6351      ?      ? 
1 1 1   14    8   19 o   6.3947   1.0909   42.963   17.059   92.799   26.082   5.7054   22.552   9.0094   1.4475   3.7800   1.6324 5.229422 2.181769 
1 1 1   14    8   20 o   4.5363   1.3020   21.430   18.019   24.509   29.360   19.570   22.822   4.7300   1.9405   4.3426   1.7364 0.3873506 2.603929 
1 1 1   14    8   21 o   3.7643   1.1404  -2.0953   16.028   22.321   25.031 -19.0642   20.867   4.6705   1.8340   2.8582   1.3560 1.812316 2.280828 
1 1 1   14    8   22 o   6.6746   1.3396   63.074   19.384   46.917   27.653   78.684   27.181   5.6875   1.9812   7.6618   1.8037 -1.974296 2.679255 
1 1 1   14    8   23 o   4.7846   1.1765   30.387   13.985   23.838   19.561   37.236   20.002   4.3502   1.6436   5.2190   1.6837 -0.8688183 2.352907 
1 1 1   14    9    1 o   4.6236   0.8598   22.849   8.2191   16.694   11.564   29.132   11.684   4.0278   1.2782   5.2194   1.1503 -1.191679 1.719586 
1 1 1   14    9    2 o   2.0332   0.9282  -5.3012   8.3928   0.0000   0.0000  -5.3012   8.3928  ?   ?    2.0332   0.9282      ?      ? 
1 1 1   14    9    3 o   6.7097   0.6975   44.498   9.1911   38.162   11.722   54.611   14.809   6.1142   0.9586   7.3053   1.0136 -1.191137 1.395079 
1 1 1   14    9    4 o   10.168   0.4970  101.489   9.9314  121.511   15.963   88.845   12.685   10.959   0.7283   9.3782   0.6763 1.580616 0.9939129 
1 1 1   14    9    5 o   6.2055   0.7544   39.824   8.9567   41.347   14.260   38.832   11.510   6.2386   1.1862   6.1724   0.9324 0.6621885E-01 1.508818 
1 1 1   14    9    6 o   10.126   0.5090  105.155   10.078   96.387   15.618  111.410   13.192   9.7451   0.8013   10.507   0.6278 -0.7618589 1.017973 
1 1 1   14    9    7 o   5.3506   0.8763   30.497   9.0249   33.315   14.470   28.703   11.546   5.5329   1.3251   5.1683   1.1469 0.3645639 1.752544 
1 1 1   14    9    8 o   5.3538   0.8937   30.183   8.9496   32.641   15.822   29.027   10.853   5.4811   1.4287   5.2266   1.0741 0.2545657 1.787446 
1 1 1   14    9    9 o   6.2160   0.9755   40.434   10.847   38.995   12.751   44.200   20.631   6.0814   1.0884   6.3507   1.6193 -0.2692842 1.951090 
1 1 1   14    9   10 o   5.6046   1.2325   34.145   15.355   29.627   22.960   37.800   20.652   5.3434   1.8071   5.8657   1.6765 -0.5222464 2.465025 
1 1 1   14    9   11 o   6.7919   0.8566   46.933   11.041   75.239   17.094   26.670   14.463   8.5902   0.9950   4.9936   1.3946 3.596598 1.713160 
1 1 1   14    9   12 f   6.2470   1.0837   48.859   13.834   21.200   25.887   59.916   16.368   4.8964   1.8809   7.5976   1.0772 -2.701179 2.167494 
1 1 1   14    9   13 o   5.7097   0.9681   35.609   10.977   41.027   15.168   29.650   15.905   6.1854   1.2687   5.2340   1.4627 0.9513021 1.936256 
1 1 1   14    9   14 o   3.0858   0.9561  -1.6808   11.157  -2.3477   17.239  -1.2002   14.635   3.1839   1.4001   2.9877   1.3025 0.1962039 1.912294 
1 1 1   14    9   15 o   4.0066   1.1286   9.8327   13.824   15.640   18.699   2.8342   20.528   4.2840   1.6095   3.7293   1.5827 0.5547042 2.257277 
1 1 1   14    9   16 o   4.5820   1.2114   17.772   14.844   25.248   23.106   12.519   19.369   5.0418   1.8060   4.1222   1.6149 0.9195056 2.422705 
1 1 1   14    9   17 o   4.7915   0.9968   21.065   12.556  -4.4926   18.106   44.741   17.427   3.1913   1.4176   6.3918   1.4018 -3.200586 1.993646 
1 1 1   14    9   18 o   6.3992   1.2726   46.409   17.343   56.184   23.453   34.612   25.764   7.1050   1.6773   5.6935   1.9143 1.411508 2.545206 
1 1 1   14    9   19 o   6.0281   1.2888   44.786   16.906   41.436   24.788   47.699   23.115   5.8062   1.8745   6.2500   1.7693 -0.4437962 2.577626 
1 1 1   14    9   20 o   4.3719   1.2230   22.493   16.179   13.414   26.170   28.109   20.583   4.0713   1.7584   4.6726   1.7003 -0.6012959 2.446028 
1 1 1   14    9   21 o   7.6252   1.2445   77.050   24.146   8.6659   34.906  139.800   33.437   4.3843   1.9566   10.866   1.5386 -6.481739 2.489072 
1 1 1   14    9   22 o   4.0361   1.2531   9.6328   19.584   3.7000   28.176   15.178   27.239   3.8583   1.7370   4.2139   1.8066 -0.3556406 2.506193 
1 1 1   14    9   23 o   5.7347   1.4456   51.310   23.246   64.450   27.814   20.867   42.335   6.7278   1.9524   4.7415   2.1324 1.986257 2.891172 
1 1 1   14   10    0 o   9.2240   1.7621   96.166   29.067   0.0000   0.0000   96.166   29.067   9.2240   1.7621   9.2240   1.7621 -0.000000 0.000000 
1 1 1   14   10    1 o   3.1542   0.8830   4.2093   8.4579  -1.3688   11.168   11.713   12.953   2.6269   1.1416   3.6815   1.3474 -1.054660 1.766011 
1 1 1   14   10    2 o   7.1242   0.9942   56.054   12.655   59.307   15.144   48.526   23.041   7.6184   0.9939   6.6299   1.7222 0.9884462 1.988411 
1 1 1   14   10    3 o   5.1211   1.1478   25.102   12.074   21.443   14.130   35.000   23.242   4.5290   1.4095   5.7132   1.8120 -1.184201 2.295679 
1 1 1   14   10    4 o   4.2099   0.6731   19.375   6.6583   0.7100   10.002   34.232   8.9230   2.6087   1.1058   5.8112   0.7677 -3.202444 1.346199 
1 1 1   14   10    5 o   3.9782   0.9163   9.1879   9.6983  -5.1542   12.420   31.596   15.524   2.5753   1.1569   5.3811   1.4213 -2.805862 1.832629 
1 1 1   14   10    6 o   4.2055   1.0182   16.925   9.8118   15.567   11.917   19.784   17.290   3.9279   1.3015   4.4832   1.5663 -0.5552912 2.036486 
1 1 1   14   10    7 f   6.5398   0.8515   45.463   10.700   61.535   15.444   30.625   14.839   7.7578   0.9954   5.3218   1.3819 2.435986 1.703042 
1 1 1   14   10    8 o   8.2238   0.6911   68.123   11.013   72.759   18.202   65.446   13.833   8.4228   1.0805   8.0248   0.8619 0.3980083 1.382173 
1 1 1   14   10    9 f   7.3542   0.7831   54.858   11.072   71.253   17.183   43.216   14.479   8.3339   1.0309   6.3746   1.1791 1.959316 1.566205 
1 1 1   14   10   10 o   8.3876   0.7255   72.036   12.068   73.349   16.148   70.376   18.162   8.4866   0.9514   8.2885   1.0956 0.1981363 1.451029 
1 1 1   14   10   11 o   6.1447   1.1615   38.406   13.896   54.500   24.613   30.876   16.836   6.9698   1.7641   5.3196   1.5114 1.650155 2.323031 
1 1 1   14   10   12 o   4.5998   1.2261   16.881   14.471   23.820   25.924   13.740   17.441   5.1021   1.8993   4.0975   1.5510 1.004618 2.452137 
1 1 1   14   10   13 o   4.6774   1.0329   23.502   10.761   25.792   14.550   20.737   15.989   4.8682   1.4119   4.4866   1.5081 0.3815775 2.065865 
1 1 1   14   10   14 o   4.5718   1.2650   15.899   16.507   3.6419   29.941   21.252   19.786   4.4375   1.8981   4.7060   1.6728 -0.2684917 2.529972 
1 1 1   14   10   15 o   4.8082   1.2463   23.361   15.082   26.763   17.605   13.977   29.239   4.9407   1.5781   4.6757   1.9295 0.2650824 2.492627 
1 1 1   14   10   16 o   4.3848   1.1618   14.320   14.396   24.921   20.052   3.0447   20.681   4.9866   1.6888   3.7831   1.5961 1.203481 2.323689 
1 1 1   14   10   17 o   5.9697   1.4134   37.097   17.722   53.400   35.926   31.854   20.373   6.6229   2.2604   5.3166   1.6976 1.306283 2.826867 
1 1 1   14   10   18 o   3.9663   1.0647   13.106   13.052  -5.8718   20.437   26.177   16.961   3.2062   1.4578   4.7264   1.5521 -1.520225 2.129363 
1 1 1   14   10   19 o   4.8051   1.2474   27.026   15.182   31.376   25.722   24.701   18.806   5.0325   1.8882   4.5778   1.6304 0.4547324 2.494745 
1 1 1   14   10   20 o   4.6028   1.0935   17.705   13.760  -3.0165   18.293   44.707   20.883   3.1540   1.4113   6.0517   1.6706 -2.897646 2.186924 
1 1 1   14   10   21 o   3.2906   1.0642  -3.6430   15.776 -16.3044   26.233   3.5305   19.746   3.1902   1.5155   3.3910   1.4946 -0.2007694 2.128493 
1 1 1   14   10   22 o   4.8338   1.3608   27.257   16.611   22.237   18.547   47.600   37.337   4.2604   1.6025   5.4072   2.1998 -1.146771 2.721584 
1 1 1   14   11    0 o   1.9107   0.8986  -5.9265   9.9358 -33.0000   19.671   3.3466   11.512   1.6742   1.2040   2.1472   1.3342 -0.000000 0.000000 
1 1 1   14   11    1 o   4.2601   1.0729   11.608   12.067   0.0984   15.190   31.300   19.869   3.1346   1.3466   5.3856   1.6706 -2.251058 2.145796 
1 1 1   14   11    2 o   7.8531   0.6010   62.918   9.4307   64.902   13.217   60.860   13.461   7.9831   0.8278   7.7231   0.8715 0.2600861 1.201952 
1 1 1   14   11    3 o   2.7934   1.0282   6.5095   7.5576   6.5095   7.5576   0.0000   0.0000   2.7934   1.0282  ?   ?       ?      ? 
1 1 1   14   11    4 o   10.844   0.6380  120.170   13.833  117.833   19.622  122.479   19.505   10.736   0.9139   10.952   0.8905 -0.2156610 1.275964 
1 1 1   14   11    5 o   4.3305   0.7161   19.057   7.7966   37.685   10.576  -3.1171   11.539   6.0856   0.8689   2.5755   1.1385 3.510118 1.432170 
1 1 1   14   11    6 o   7.7965   0.7891   62.625   12.252   68.699   17.255   56.448   17.400   8.1902   1.0534   7.4028   1.1752 0.7874551 1.578215 
1 1 1   14   11    7 o   3.5406   0.9849   6.2034   11.124  -9.6461   18.071   15.874   14.116   3.0114   1.3698   4.0697   1.4156 -1.058256 1.969847 
1 1 1   14   11    8 o   7.2084   0.8177   59.807   10.130   41.648   17.661   68.709   12.366   6.1831   1.4528   8.2336   0.7509 -2.050534 1.635409 
1 1 1   14   11    9 o   4.9560   0.8593   27.636   9.8846   42.975   12.705   4.1129   15.734   6.4953   0.9780   3.4168   1.4131 3.078414 1.718548 
1 1 1   14   11   10 o   5.8925   0.9282   37.126   10.696   28.936   14.428   47.119   15.938   5.1565   1.3742   6.6286   1.2480 -1.472077 1.856300 
1 1 1   14   11   11 o   4.6309   1.0734   20.412   10.108   26.000   21.174   18.762   11.504   5.0478   1.7350   4.2140   1.2643 0.8338437 2.146775 
1 1 1   14   11   12 o   5.7345   0.9097   36.392   10.083   31.229   15.720   40.000   13.142   5.3384   1.4395   6.1306   1.1128 -0.7922640 1.819485 
1 1 1   14   11   13 o   3.9214   1.1439   6.9643   14.492   8.5924   19.382   4.9000   21.824   3.9229   1.5889   3.9198   1.6459 0.3090382E-02 2.287761 
1 1 1   14   11   14 o   5.4465   1.2487   32.838   15.537   32.517   21.547   33.186   22.425   5.4191   1.7475   5.4739   1.7841 -0.5478621E-01 2.497329 
1 1 1   14   11   15 o   5.4566   0.9676   27.627   11.433   55.494   18.395   10.083   14.595   7.2243   1.3218   3.6890   1.4134 3.535273 1.935215 
1 1 1   14   11   16 f   4.5910   1.1733   17.982   15.448   34.930   20.860  -2.6032   22.989   5.5480   1.7103   3.6340   1.6066 1.914022 2.346550 
1 1 1   14   11   17 o   3.3074   1.0627 -12.0660   15.334  -1.6107   23.213 -20.1615   20.426   3.7308   1.6330   2.8840   1.3602 0.8468037 2.125319 
1 1 1   14   11   18 o   3.9967   1.2893  -6.4108   22.671 -16.7000   36.591   0.0000   28.882   3.9888   1.8618   4.0046   1.7840 -0.1575899E-01 2.578506 
1 1 1   14   11   19 o   4.7216   0.9770   12.247   14.813 -35.5739   20.742   62.030   21.163   2.4174   1.1925   7.0257   1.5479 -4.608274 1.953994 
1 1 1   14   11   20 o   4.0692   1.2759   1.3366   20.145   22.800   33.111 -11.2771   25.383   4.7874   2.0197   3.3510   1.5596 1.436445 2.551758 
1 1 1   14   11   21 o   5.1347   1.2508   37.188   19.511 -26.8713   42.818   53.973   21.918   3.8318   1.8505   6.4375   1.6833 -2.605661 2.501607 
1 1 1   14   11   22 o   4.5465   1.1858   17.373   16.930   50.614   24.782 -11.7164   23.182   5.9816   1.8675   3.1114   1.4617 2.870260 2.371547 
1 1 1   14   12    0 f   15.182   0.8431  234.539   25.420  234.539   25.420   0.0000   0.0000   15.182   0.8431   15.182   0.8431 -0.000000 0.000000 
1 1 1   14   12    1 o   4.7377   1.0206   22.007   9.4105   20.293   10.788   27.462   19.246   4.3622   1.1993   5.1131   1.6518 -0.7509036 2.041258 
1 1 1   14   12    2 o   10.816   0.6072  118.776   12.975  120.032   20.008  117.865   17.045   10.852   0.9219   10.780   0.7906 0.7139683E-01 1.214432 
1 1 1   14   12    3 o   4.8501   0.8702   26.685   8.9337   33.981   11.092   13.211   15.073   5.7710   0.9610   3.9292   1.4511 1.841823 1.740457 
1 1 1   14   12    4 o   5.6568   1.0878   28.187   12.105   17.696   14.270   55.100   22.856   4.2264   1.4247   7.0873   1.6443 -2.860993 2.175615 
1 1 1   14   12    5 o   4.6072   0.8698   19.306   10.211  -3.6512   14.371   42.714   14.511   2.8747   1.2706   6.3396   1.1882 -3.464931 1.739583 
1 1 1   14   12    6 o   5.5219   1.0382   29.278   10.537   43.400   21.003   24.527   12.182   6.2687   1.6520   4.7750   1.2580 1.493705 2.076411 
1 1 1   14   12    7 o   6.0688   0.8235   36.159   9.5501   28.789   11.866   49.714   16.091   5.1894   1.1711   6.9482   1.1579 -1.758815 1.646905 
1 1 1   14   12    8 o   4.8194   1.0523   24.173   11.235   20.417   15.854   27.962   15.924   4.5173   1.5015   5.1215   1.4747 -0.6041336 2.104538 
1 1 1   14   12    9 o   10.791   0.5972  119.764   12.366  120.803   15.501  117.945   20.509   10.894   0.7114   10.688   0.9594 0.2059851 1.194394 
1 1 1   14   12   10 o   8.3771   0.6498   71.197   10.851   66.198   14.648   77.275   16.153   8.0550   0.9092   8.6992   0.9284 -0.6441526 1.299505 
1 1 1   14   12   11 o   12.094   0.5043  149.562   12.097  130.991   17.410  166.893   16.819   11.349   0.7671   12.839   0.6550 -1.490361 1.008665 
1 1 1   14   12   12 o   10.800   0.5828  119.261   12.533  130.181   17.571  107.950   17.883   11.317   0.7763   10.284   0.8695 1.032685 1.165617 
1 1 1   14   12   13 o   4.6660   1.0908   22.706   11.747   25.148   17.956   20.879   15.532   4.8580   1.5971   4.4740   1.4861 0.3840146 2.181551 
1 1 1   14   12   14 o   5.8791   1.1685   34.844   14.035   25.762   17.443   51.519   23.635   4.9454   1.5699   6.8128   1.7311 -1.867408 2.336941 
1 1 1   14   12   15 o   4.4397   1.0763   17.774   12.174   30.593   17.923   6.7919   16.588   5.2805   1.5766   3.5990   1.4655 1.681499 2.152539 
1 1 1   14   12   16 o   6.0701   1.1027   38.538   13.494   27.718   17.361   55.053   21.447   5.0726   1.5597   7.0676   1.5591 -1.994975 2.205351 
1 1 1   14   12   17 o   8.0457   0.8954   72.094   13.274   42.175   17.856  109.053   19.846   5.9626   1.4990   10.129   0.9797 -4.166261 1.790720 
1 1 1   14   12   18 o   4.6848   1.2507   27.584   16.231   19.568   26.909   32.168   20.350   4.3866   1.8339   4.9831   1.7012 -0.5964527 2.501427 
1 1 1   14   12   19 o   6.2132   1.1408   45.476   15.367   70.924   22.670   23.842   20.902   7.7844   1.5106   4.6420   1.7098 3.142383 2.281506 
1 1 1   14   12   20 o   5.6768   1.6949   54.861   33.679   40.947   51.092   65.554   44.787   5.2944   2.3646   6.0591   2.4290 -0.7647314 3.389867 
1 1 1   14   12   21 o   4.4809   1.3546   19.708   19.568   11.783   23.075   40.000   36.924   3.8466   1.6562   5.1152   2.1440 -1.268578 2.709261 
1 1 1   14   13    0 o   4.4568   1.2867   25.150   10.822   18.818   12.970   39.667   19.637   3.5429   1.6483   5.3706   1.9762 -0.000000 0.000000 
1 1 1   14   13    1 o   10.762   0.7845  117.055   16.556  129.600   26.643  109.162   21.132   11.201   1.1893   10.323   1.0235 0.8783569 1.569079 
1 1 1   14   13    2 o   13.616   0.6808  185.146   18.287  216.755   28.927  164.105   23.601   14.552   0.9939   12.680   0.9307 1.872040 1.361617 
1 1 1   14   13    3 o   9.0542   0.5919   83.493   10.701   86.305   14.902   80.499   15.377   9.2169   0.8084   8.8914   0.8647 0.3254700 1.183752 
1 1 1   14   13    4 o   15.865   0.5758  258.120   17.952  270.727   23.658  241.008   27.563   16.352   0.7234   15.378   0.8962 0.9740572 1.151680 
1 1 1   14   13    5 o   11.362   0.7763  137.257   16.887  155.160   21.968  111.400   26.401   12.350   0.8894   10.373   1.2725 1.977100 1.552521 
1 1 1   14   13    6 o   6.9541   0.9173   47.688   10.425   56.700   22.686   45.275   11.738   7.2273   1.6106   6.6810   0.8785 0.5463877 1.834614 
1 1 1   14   13    7 o   6.7826   0.7698   44.604   10.032   57.364   17.390   38.240   12.281   7.4543   1.1664   6.1109   1.0049 1.343415 1.539582 
1 1 1   14   13    8 f   7.9738   0.6354   66.575   9.9078   72.925   13.152   58.241   15.066   8.4492   0.7783   7.4984   1.0046 0.9508057 1.270813 
1 1 1   14   13    9 o   7.6191   1.0235   58.468   14.999   40.557   19.097   87.300   24.230   6.0823   1.5618   9.1559   1.3232 -3.073622 2.046966 
1 1 1   14   13   10 o   6.4959   1.1974   43.644   14.807   61.100   26.968   36.110   17.716   7.2934   1.8469   5.6984   1.5246 1.595005 2.394848 
1 1 1   14   13   11 o   7.0465   1.2292   56.876   17.008   62.377   21.466   47.600   27.876   7.5795   1.4691   6.5135   1.9712 1.066000 2.458412 
1 1 1   14   13   12 o   5.6033   1.4467   32.576   21.009   31.900   31.802   33.100   27.985   5.6214   2.1015   5.5851   1.9889 0.3635883E-01 2.893447 
1 1 1   14   13   13 o   4.7634   1.2968   11.744   16.488   36.419   30.805   1.8384   19.518   5.9204   2.0891   3.6063   1.5373 2.314103 2.593698 
1 1 1   14   13   14 o   5.6395   1.0755   34.929   12.373   34.647   18.432   35.160   16.692   5.6146   1.5766   5.6644   1.4631 -0.4983330E-01 2.150923 
1 1 1   14   13   15 f   5.5975   1.0764   33.138   13.167   17.148   17.838   52.278   19.516   4.3061   1.5805   6.8889   1.4618 -2.582856 2.152828 
1 1 1   14   13   16 o   4.6528   1.2604   23.243   17.052   33.732   23.363   11.286   24.943   5.2007   1.8205   4.1049   1.7435 1.095796 2.520714 
1 1 1   14   13   17 o   4.2998   1.3655   4.4317   23.792   14.666   38.299  -2.0000   30.361   4.6940   2.0745   3.9056   1.7761 0.7884729 2.731001 
1 1 1   14   13   18 o   4.3989   1.4055 -11.2357   24.415 -32.3000   29.158   38.191   44.664   3.1660   1.5285   5.6318   2.3592 -2.465816 2.811078 
1 1 1   14   13   19 o   3.8576   1.1965   7.7323   17.845   17.593   20.182 -27.6000   38.201   4.0957   1.6345   3.6195   1.7480 0.4761620 2.393079 
1 1 1   14   13   20 o   4.3875   1.2734   19.801   19.123  -0.3059   30.321   33.082   24.642   3.8135   1.7496   4.9615   1.8508 -1.147977 2.546879 
1 1 1   14   13   21 o   5.0635   1.2762   33.147   16.229   26.514   21.390   42.143   24.912   4.6172   1.7240   5.5098   1.8823 -0.8926401 2.552444 
1 1 1   14   14    0 o   17.343   0.6784  303.977   22.436  297.878   27.959  315.008   37.601   17.141   0.8198   17.544   1.0810 -0.000000 0.000000 
1 1 1   14   14    1 o   4.8962   1.1306   22.213   15.015   40.947   19.355  -6.1000   23.795   6.1300   1.5714   3.6624   1.6261 2.467675 2.261270 
1 1 1   14   14    2 o   10.335   0.6896  108.457   14.226  103.238   19.388  114.544   20.937   10.069   0.9627   10.601   0.9875 -0.5321312 1.379115 
1 1 1   14   14    3 o   11.479   0.5831  133.908   13.132  130.869   20.547  136.007   17.075   11.354   0.9048   11.604   0.7357 -0.2501698 1.166210 
1 1 1   14   14    4 o   7.5329   0.7665   58.128   10.973   58.246   13.576   57.906   18.638   7.5713   0.8965   7.4946   1.2434 0.7669306E-01 1.532909 
1 1 1   14   14    5 o   14.852   0.4765  220.834   13.962  239.736   21.950  207.988   18.095   15.367   0.7142   14.337   0.6311 1.030027 0.9530641 
1 1 1   14   14    6 o   8.9387   0.6005   84.527   10.374   68.058   15.777   97.070   13.769   8.1122   0.9724   9.7651   0.7050 -1.652826 1.201089 
1 1 1   14   14    7 o   5.4609   1.1468   18.218   12.563   63.500   27.572   6.3545   14.113   7.5300   1.8452   3.3919   1.3622 4.138159 2.293536 
1 1 1   14   14    8 o   4.0195   1.1623   7.9111   13.729   12.600   25.268   5.9470   16.354   4.4935   1.8163   3.5456   1.4507 0.9479036 2.324505 
1 1 1   14   14    9 o   9.6884   0.7642  106.700   12.804   77.603   23.116  119.579   15.379   8.5374   1.3538   10.839   0.7094 -2.301926 1.528431 
1 1 1   14   14   10 o   9.3784   0.6066   88.406   11.288   97.942   17.342   81.397   14.869   9.8070   0.8842   8.9498   0.8307 0.8571482 1.213165 
1 1 1   14   14   11 o   8.1702   1.1609   84.243   15.720   93.412   18.055   55.514   31.960   9.5116   0.9491   6.8288   2.1190 2.682879 2.321808 
1 1 1   14   14   12 o   8.7079   0.7787   78.245   13.481   69.492   19.225   86.715   18.910   8.2115   1.1706   9.2042   1.0273 -0.9927654 1.557415 
1 1 1   14   14   13 o   5.4173   1.1395   31.539   12.838   30.425   15.914   33.616   21.727   5.2784   1.4588   5.5561   1.7509 -0.2777238 2.278976 
1 1 1   14   14   14 o   7.4242   1.1438   61.160   16.491   74.105   24.715   50.772   22.140   8.1582   1.5717   6.6902   1.6621 1.468004 2.287542 
1 1 1   14   14   15 o   2.6023   0.8820 -21.3571   13.179 -18.6788   18.309 -24.2365   18.984   2.6419   1.2582   2.5628   1.2363 0.7904673E-01 1.763918 
1 1 1   14   14   16 o   4.7169   1.8148   24.066   24.124   24.066   24.124   0.0000   0.0000   4.7169   1.8148  ?   ?       ?      ? 
1 1 1   14   14   17 o   4.4148   1.1331   22.782   12.878   21.901   17.482   23.827   19.043   4.3408   1.5689   4.4888   1.6352 -0.1479764 2.266141 
1 1 1   14   14   18 o   5.0838   1.2000   32.209   14.707   40.071   20.314   23.550   21.320   5.6271   1.6782   4.5405   1.7158 1.086610 2.400050 
1 1 1   14   14   19 o   3.9454   1.1231   15.186   13.573   15.411   18.428   14.919   20.066   3.9285   1.5637   3.9623   1.6124 -0.3381324E-01 2.246107 
1 1 1   14   14   20 o   3.8443   1.2614  -1.8042   18.980  -9.0651   21.548   23.328   40.090   3.0504   1.4254   4.6382   2.0814 -1.587771 2.522700 
1 1 1   14   15    0 o   4.6329   1.4616   31.961   14.517   25.296   19.204   40.848   22.177   4.0068   1.9866   5.2590   2.1445 -0.000000 0.000000 
1 1 1   14   15    1 o   5.9123   0.9857   38.454   11.492   32.160   15.606   45.909   16.986   5.3727   1.4279   6.4519   1.3593 -1.079206 1.971432 
1 1 1   14   15    2 f   9.5065   0.6557   93.445   12.112   92.625   19.516   93.958   15.447   9.4362   1.0341   9.5767   0.8065 -0.1405010 1.311397 
1 1 1   14   15    3 o   15.214   0.6023  236.305   18.291  216.462   25.270  258.141   26.509   14.537   0.8692   15.890   0.8341 -1.352842 1.204660 
1 1 1   14   15    4 o   10.245   0.6587  107.740   13.371  103.298   20.075  111.282   17.926   10.037   1.0000   10.452   0.8575 -0.4148512 1.317317 
1 1 1   14   15    5 o   8.4341   0.7020   71.837   11.740   80.160   18.107   65.800   15.421   8.8439   1.0237   8.0242   0.9609 0.8196411 1.404057 
1 1 1   14   15    6 f   4.3051   1.1102   13.359   12.320   28.643   20.926   5.2510   15.241   5.2010   1.7248   3.4092   1.3983 1.791856 2.220419 
1 1 1   14   15    7 o   4.5265   0.9124   22.971   9.0899   29.735   11.776   12.998   14.299   5.2372   1.1552   3.8159   1.4125 1.421256 1.824774 
1 1 1   14   15    8 f   11.998   0.5611  146.081   13.423  162.220   19.348  131.103   18.639   12.642   0.7652   11.353   0.8209 1.289653 1.122209 
1 1 1   14   15    9 o   7.4140   1.1760   55.826   14.802   72.400   31.386   51.085   16.786   7.9308   1.9838   6.8972   1.2634 1.033664 2.351918 
1 1 1   14   15   10 o   4.5059   1.0288   21.725   10.583   23.497   14.878   19.911   15.057   4.6484   1.4463   4.3634   1.4635 0.2850614 2.057564 
1 1 1   14   15   11 o   4.0527   1.1561   8.6706   14.314   11.600   21.969   6.5100   18.868   4.2955   1.7081   3.8099   1.5584 0.4855456 2.312220 
1 1 1   14   15   12 o   6.2951   1.0264   42.106   13.575   21.847   18.375   66.453   20.144   4.6407   1.6151   7.9494   1.2670 -3.308618 2.052732 
1 1 1   14   15   13 o   6.9420   0.9488   52.772   12.642   45.179   19.416   58.359   16.656   6.3814   1.5391   7.5025   1.1100 -1.121089 1.897652 
1 1 1   14   15   14 f   5.3398   1.0339   32.402   13.605   58.054   18.983   5.3077   19.509   7.0937   1.3877   3.5859   1.5329 3.507867 2.067748 
1 1 1   14   15   15 o   4.6181   1.3431   17.322   18.829   28.000   33.193   12.256   22.863   5.1313   2.0790   4.1050   1.7011 1.026257 2.686264 
1 1 1   14   15   16 o   3.3469   1.0477  -4.7279   14.609   16.190   21.830 -21.6947   19.661   4.0753   1.6727   2.6185   1.2619 1.456848 2.095318 
1 1 1   14   15   17 o   5.3006   1.4522   33.230   20.740   29.618   24.934   41.340   37.363   4.9811   1.8610   5.6201   2.2299 -0.6389642 2.904415 
1 1 1   14   15   18 o   5.1045   1.2044   33.766   14.476   39.487   21.172   28.745   19.837   5.4525   1.7294   4.7564   1.6766 0.6961303 2.408720 
1 1 1   14   15   19 o   4.7240   1.0936   25.607   16.353 -22.1943   26.822   53.891   20.632   3.0625   1.4753   6.3856   1.6146 -3.323117 2.187109 
1 1 1   14   16    0 o   10.417   1.0569  114.554   20.226  103.900   25.537  132.486   33.131   9.8108   1.3799   11.023   1.6013 -0.000000 0.000000 
1 1 1   14   16    1 o   6.2185   0.8896   43.845   10.506   52.964   13.505   29.869   16.719   7.1954   0.9385   5.2415   1.5116 1.953818 1.779199 
1 1 1   14   16    2 o   7.0719   1.0429   56.597   12.580   59.294   14.481   48.300   25.400   7.6049   0.9521   6.5389   1.8559 1.066056 2.085881 
1 1 1   14   16    3 o   5.7492   1.2216   29.113   13.521   20.897   15.404   56.700   28.225   4.4835   1.4795   7.0148   1.9444 -2.531307 2.443248 
1 1 1   14   16    4 o   5.7505   1.0924   31.947   13.163   59.500   22.238   17.084   16.332   7.2876   1.5719   4.2134   1.5174 3.074211 2.184809 
1 1 1   14   16    5 o   4.5008   1.0195   21.284   10.234   22.002   16.265   20.814   13.166   4.5868   1.5206   4.4148   1.3584 0.1720314 2.039010 
1 1 1   14   16    6 o   5.4082   1.1501   32.164   13.675   23.525   21.544   37.994   17.697   4.9193   1.7458   5.8971   1.4977 -0.9777746 2.300178 
1 1 1   14   16    7 o   5.7713   1.0689   34.571   13.899   60.467   20.404   12.151   18.985   7.4610   1.4192   4.0816   1.5988 3.379392 2.137865 
1 1 1   14   16    8 o   5.2518   0.8900   30.971   9.7336   18.651   14.655   40.695   13.020   4.2508   1.4437   6.2528   1.0411 -2.002052 1.779975 
1 1 1   14   16    9 o   12.508   0.5640  158.860   14.107  161.352   20.050  156.416   19.854   12.605   0.7953   12.410   0.7999 0.1953917 1.127967 
1 1 1   14   16   10 o   8.5888   0.8586   77.085   14.432   82.343   19.000   69.915   22.188   8.9704   1.0591   8.2072   1.3517 0.7632113 1.717187 
1 1 1   14   16   11 o   9.7856   0.9508  106.598   17.243   72.583   24.466  140.163   24.304   7.9991   1.5853   11.572   1.0501 -3.573029 1.901585 
1 1 1   14   16   12 o   4.8498   1.2937   20.875   17.049   24.592   21.646   14.800   27.672   4.9694   1.7514   4.7302   1.9046 0.2392626 2.587481 
1 1 1   14   16   13 o   6.3373   1.0017   59.691   16.477   89.342   19.473 -15.0597   30.918   9.0702   1.0734   3.6043   1.6917 5.465872 2.003492 
1 1 1   14   16   14 o   5.4421   1.3737   33.968   17.283   28.833   20.238   47.800   33.216   4.9223   1.6960   5.9620   2.1615 -1.039729 2.747422 
1 1 1   14   16   15 o   4.2866   1.3481   6.7088   20.114  -3.0891   23.214   36.222   40.290   3.3911   1.5464   5.1821   2.2088 -1.791071 2.696290 
1 1 1   14   16   16 o   5.3379   1.4895   34.672   22.930   34.546   28.549   34.900   38.492   5.2774   1.9875   5.3984   2.2191 -0.1209273 2.979018 
1 1 1   14   16   17 o   5.2778   1.5188   37.552   25.816   58.800   37.978   19.300   35.199   6.0010   2.2846   4.5547   2.0019 1.446311 3.037580 
1 1 1   14   16   18 o   5.2290   1.4026   39.035   20.551   54.300   30.464   26.286   27.841   5.8800   2.0772   4.5780   1.8852 1.302018 2.805111 
1 1 1   14   16   19 o   4.0796   1.1445   17.087   13.916   17.841   19.196   16.251   20.202   4.1065   1.6080   4.0527   1.6290 0.5380535E-01 2.288912 
1 1 1   14   17    0 o   7.1497   1.4189   57.770   18.025   0.0000   0.0000   57.770   18.025   7.1497   1.4189   7.1497   1.4189 -0.000000 0.000000 
1 1 1   14   17    1 o   8.0572   0.8900   69.429   13.712   80.856   18.899   56.727   19.926   8.8706   1.0653   7.2439   1.4262 1.626660 1.780085 
1 1 1   14   17    2 o   11.155   0.6123  126.821   13.397  125.676   21.053  127.601   17.367   11.093   0.9489   11.217   0.7741 -0.1236944 1.224604 
1 1 1   14   17    3 f   9.5225   0.7589   98.529   13.458  112.812   17.093   75.236   21.828   10.538   0.8110   8.5069   1.2830 2.031306 1.517801 
1 1 1   14   17    4 o   14.700   0.4955  219.022   14.549  216.746   20.040  221.558   21.155   14.624   0.6852   14.776   0.7159 -0.1524010 0.9909286 
1 1 1   14   17    5 o   5.2126   1.2740   28.477   16.187   23.200   21.924   34.800   24.000   4.8313   1.7554   5.5939   1.8468 -0.7626410 2.547920 
1 1 1   14   17    6 o   13.250   0.6307  185.364   16.203  207.336   21.374  155.680   24.844   14.252   0.7498   12.247   1.0143 2.005033 1.261337 
1 1 1   14   17    7 o   4.2846   1.0359   17.877   11.274   5.7107   18.387   25.208   14.272   3.7153   1.5313   4.8538   1.3957 -1.138499 2.071875 
1 1 1   14   17    8 o   7.8376   0.6846   62.804   10.616   74.339   15.184   51.774   14.847   8.5558   0.8874   7.1194   1.0427 1.436356 1.369206 
1 1 1   14   17    9 o   4.3374   1.0719   18.641   11.491   22.338   16.732   15.340   15.810   4.6085   1.5427   4.0663   1.4886 0.5421696 2.143830 
1 1 1   14   17   10 o   4.2229   1.1373   13.293   14.119   0.3920   20.387   25.182   19.571   3.5662   1.5461   4.8796   1.6683 -1.313416 2.274581 
1 1 1   14   17   11 o   5.4372   1.1093   33.466   12.611   35.724   15.928   29.673   20.646   5.6698   1.4104   5.2047   1.7126 0.4651380 2.218641 
1 1 1   14   17   12 o   3.6767   1.1347  -1.5595   17.066 -29.5000   28.204   14.580   21.435   3.1854   1.5290   4.1680   1.6770 -0.9825346 2.269402 
1 1 1   14   17   13 o   4.6864   1.1330   26.093   12.575   29.295   19.891   23.961   16.229   4.8761   1.6813   4.4968   1.5193 0.3792791 2.266094 
1 1 1   14   17   14 o   6.7612   1.3874   53.818   18.132   0.0000   0.0000   53.818   18.132  ?   ?    6.7612   1.3874      ?      ? 
1 1 1   14   17   15 o   3.4719   1.6030  -9.0694   26.022   0.0000   0.0000  -9.0694   26.022  ?   ?    3.4719   1.6030      ?      ? 
1 1 1   14   17   16 o   5.6242   1.5303   46.476   28.978  -6.6932   47.984   77.000   36.357   4.3165   2.0503   6.9319   2.2723 -2.615399 3.060549 
1 1 1   14   17   17 o   5.6895   1.3722   49.444   18.826   38.600   38.527   52.845   21.577   5.1029   2.1671   6.2762   1.6840 -1.173342 2.744468 
1 1 1   14   17   18 o   6.4045   1.1368   50.935   14.443   43.254   18.900   61.719   22.394   5.8423   1.5796   6.9667   1.6353 -1.124393 2.273606 
1 1 1   14   18    1 o   14.215   0.9420  216.769   22.519  211.132   46.072  218.539   25.813   13.853   1.6629   14.577   0.8854 -0.7246771 1.883906 
1 1 1   14   18    2 o   7.2489   0.8718   55.277   11.644   53.724   14.253   58.392   20.188   7.2118   0.9882   7.2861   1.4364 -0.7424355E-01 1.743515 
1 1 1   14   18    3 o   4.6567   1.2988   16.057   17.737   14.100   23.805   18.500   26.594   4.4762   1.7786   4.8373   1.8930 -0.3611307 2.597525 
1 1 1   14   18    4 o   5.2444   1.0303   29.439   11.214   32.900   16.252   26.294   15.494   5.5188   1.4526   4.9700   1.4615 0.5488477 2.060576 
1 1 1   14   18    5 o   11.432   0.7179  132.193   16.347  119.187   22.031  148.126   24.385   10.811   1.0189   12.054   1.0115 -1.242922 1.435744 
1 1 1   14   18    6 o   8.0103   1.0528   62.378   14.448   83.271   29.824   55.970   16.516   8.6548   1.7823   7.3658   1.1211 1.288933 2.105595 
1 1 1   14   18    7 f   10.712   0.6785  117.800   14.467  106.411   19.375  132.151   21.749   10.134   0.9560   11.290   0.9632 -1.156358 1.357042 
1 1 1   14   18    8 f   5.7187   0.9869   37.895   13.339   60.567   17.441   5.9465   20.704   7.6026   1.1470   3.8348   1.6063 3.767851 1.973814 
1 1 1   14   18    9 o   4.4732   1.2586   14.632   14.644   12.100   32.084   15.298   16.459   4.8244   2.0084   4.1219   1.5174 0.7025633 2.517179 
1 1 1   14   18   10 o   7.1780   0.8646   59.220   11.648   37.945   16.337   81.221   16.613   5.6344   1.4433   8.7215   0.9524 -3.087132 1.729217 
1 1 1   14   18   11 o   5.6559   1.3234   40.365   18.079   48.563   22.546   25.600   30.257   6.3069   1.7337   5.0048   1.9999 1.302100 2.646768 
1 1 1   14   18   12 o   3.8163   1.2582  -5.0884   23.317   1.2796   35.136 -10.1000   31.170   4.0325   1.8621   3.6002   1.6925 0.4323380 2.516384 
1 1 1   14   18   13 o   3.3508   1.0794  -7.1553   15.916 -12.2357   21.607  -1.1293   23.532   3.1028   1.4423   3.5988   1.6062 -0.4959669 2.158767 
1 1 1   14   18   14 o   6.6237   1.2405   56.704   16.597   57.968   25.259   55.745   22.016   6.6079   1.8422   6.6394   1.6619 -0.3145599E-01 2.481026 
1 1 1   14   18   15 f   4.9742   1.2509   32.808   15.633   24.685   28.708   36.232   18.639   4.6377   1.9126   5.3107   1.6129 -0.6730013 2.501888 
1 1 1   14   18   16 f   5.2932   1.2495   39.203   15.815   31.710   22.842   46.103   21.919   4.8219   1.7852   5.7646   1.7487 -0.9426451 2.498996 
1 1 1   14   18   17 o   5.6068   1.4500   41.798   19.480   36.835   22.736   55.500   37.779   5.2648   1.7982   5.9489   2.2753 -0.6841326 2.900066 
1 1 1   14   19    0 o   4.7405   1.6024   33.980   18.367   22.245   25.488   46.656   26.489   3.8794   2.1768   5.6016   2.3520 -0.000000 0.000000 
1 1 1   14   19    1 o   17.423   0.6229  310.145   21.703  306.108   30.768  314.144   30.619   17.307   0.8889   17.539   0.8729 -0.2324562 1.245801 
1 1 1   14   19    2 o   6.2751   1.3652   44.494   18.981   52.400   27.039   36.813   26.651   6.7541   1.9142   5.7961   1.9470 0.9579411 2.730346 
1 1 1   14   19    3 o   7.0163   0.9419   55.694   12.564   40.508   19.060   67.364   16.709   5.9851   1.5720   8.0474   1.0381 -2.062339 1.883846 
1 1 1   14   19    4 o   4.6908   1.1678   10.677   14.329  -5.6433   17.150   48.400   26.074   3.0133   1.3560   6.3683   1.9017 -3.355069 2.335671 
1 1 1   14   19    5 o   5.4638   1.1257   31.817   11.487   35.600   24.739   30.778   12.969   5.6305   1.8758   5.2970   1.2452 0.3334994 2.251472 
1 1 1   14   19    6 o   6.3224   1.4354   44.581   20.535   42.522   30.952   46.200   27.446   6.2314   2.0982   6.4134   1.9593 -0.1820197 2.870767 
1 1 1   14   19    7 o   4.1978   1.7699   7.9728   25.402   7.9728   25.402   0.0000   0.0000   4.1978   1.7699  ?   ?       ?      ? 
1 1 1   14   19    8 o   5.1088   1.2129   20.445   19.263 -24.4105   27.335   64.700   27.151   3.1817   1.5213   7.0360   1.8895 -3.854252 2.425843 
1 1 1   14   19    9 o   4.1667   1.2888   1.3292   21.476   18.702   28.758 -20.5718   32.290   4.6792   1.9202   3.6542   1.7194 1.025017 2.577502 
1 1 1   14   19   10 o   7.1599   1.0726   61.661   14.752   72.284   22.878   54.101   19.301   7.6677   1.5452   6.6521   1.4880 1.015566 2.145184 
1 1 1   14   19   11 o   6.5130   1.2344   52.925   16.124   66.391   26.043   44.556   20.532   7.1106   1.8228   5.9154   1.6650 1.195188 2.468771 
1 1 1   14   19   12 o   5.3093   1.1302   32.847   13.260   45.491   19.996   22.922   17.716   6.1176   1.6118   4.5009   1.5847 1.616675 2.260316 
1 1 1   14   19   13 o   5.8810   1.4208   51.159   20.148   46.999   28.631   55.240   28.359   5.6457   2.0116   6.1163   2.0069 -0.4705596 2.841558 
1 1 1   14   19   14 o   3.8010   1.1338   7.8682   15.476  -6.1081   21.703   22.327   22.074   3.2015   1.4730   4.4005   1.7240 -1.198997 2.267559 
1 1 1   14   19   15 o   5.0668   1.1453   33.776   14.722   52.117   20.397   13.829   21.271   6.2718   1.6160   3.8618   1.6234 2.410020 2.290644 
1 1 1   14   19   16 o   6.0192   1.3198   51.669   19.829   70.809   25.614   23.043   31.325   7.3727   1.7612   4.6657   1.9662 2.706979 2.639667 
1 1 1   14   20    0 o   2.1500   1.0564 -18.1271   15.832 -15.8000   20.763 -21.3592   24.470   2.0942   1.4493   2.2057   1.5373 -0.000000 0.000000 
1 1 1   14   20    2 o   7.3400   1.8054   61.300   26.320   61.300   26.320   0.0000   0.0000   7.3400   1.8054  ?   ?       ?      ? 
1 1 1   14   20    3 o   5.1303   1.2577   25.398   15.670   42.100   25.733   15.553   19.756   6.0071   1.9068   4.2535   1.6407 1.753576 2.515476 
1 1 1   14   20    4 o   6.5018   1.6905   51.443   22.187   0.0000   0.0000   51.443   22.187  ?   ?    6.5018   1.6905      ?      ? 
1 1 1   14   20    5 f   4.7674   1.9363   23.600   28.868   0.0000   0.0000   23.600   28.868  ?   ?    4.7674   1.9363      ?      ? 
1 1 1   14   20    6 o   5.9134   1.3045   40.999   16.712   53.100   27.447   33.870   21.068   6.4875   1.9543   5.3393   1.7285 1.148151 2.609068 
1 1 1   14   20    7 o   6.4849   0.9654   47.913   12.387   36.934   16.979   60.406   18.112   5.5654   1.4940   7.4044   1.2230 -1.838939 1.930804 
1 1 1   14   20    8 o   4.5882   1.2179   23.930   17.109  -0.2000   26.354   41.507   22.493   3.6453   1.6566   5.5310   1.7856 -1.885711 2.435703 
1 1 1   14   20    9 o   6.5847   1.3637   58.551   18.437   60.731   32.901   57.553   22.261   6.4241   2.1633   6.7454   1.6611 -0.3213134 2.727460 
1 1 1   14   20   10 o   6.3871   1.1781   48.977   15.105   56.405   23.161   43.479   19.926   6.7813   1.7085   5.9929   1.6226 0.7883463 2.356225 
1 1 1   14   20   11 o   4.4663   1.2049   21.164   16.226   3.5595   24.083   35.801   21.959   3.6938   1.6381   5.2388   1.7673 -1.544990 2.409747 
1 1 1   14   20   12 o   2.5060   1.2188 -25.8848   19.440 -25.8848   19.440   0.0000   0.0000   2.5060   1.2188  ?   ?       ?      ? 
1 1 1   14   20   13 o   4.8635   1.1956   31.155   14.175   31.715   18.520   30.362   22.026   4.9308   1.6220   4.7963   1.7569 0.1344981 2.391149 
1 1 1   14   20   14 o   4.7463   1.1385   24.036   16.027  -7.5383   23.046   53.608   22.304   3.2030   1.4891   6.2896   1.7225 -3.086526 2.276929 
1 1 1   14   21    0 o   10.114   1.7685  118.900   32.500  118.900   32.500   0.0000   0.0000   10.114   1.7685   10.114   1.7685 -0.000000 0.000000 
1 1 1   14   21    1 o   5.5805   2.0017   38.000   28.395   0.0000   0.0000   38.000   28.395  ?   ?    5.5805   2.0017      ?      ? 
1 1 1   14   21    2 o   8.0494   1.1156   92.981   16.274   38.200   29.375  117.239   19.548   5.5524   2.0296   10.546   0.9268 -4.994026 2.231212 
1 1 1   14   21    3 f   8.7028   1.0876   87.803   18.123   96.900   29.081   82.027   23.173   8.8952   1.6966   8.5104   1.3614 0.3847332 2.175290 
1 1 1   14   21    4 o   4.4557   1.8527   19.489   27.254   19.489   27.254   0.0000   0.0000   4.4557   1.8527  ?   ?       ?      ? 
1 1 1   14   21    5 o   5.3420   1.3446   30.420   17.659   71.952   32.656   13.258   20.992   6.8085   2.1466   3.8756   1.6200 2.932872 2.689296 
1 1 1   14   21    6 o   4.2978   1.2420   19.486   17.184   26.032   20.503   4.0356   31.502   4.5860   1.6927   4.0096   1.8179 0.5764160 2.483938 
1 1 1   14   21    7 o   5.5135   1.0947   36.340   12.539   35.920   17.042   36.836   18.516   5.4978   1.5056   5.5292   1.5896 -0.3137779E-01 2.189486 
1 1 1   14   21    8 o   4.6721   1.2344   24.416   15.689   28.890   20.827   18.545   23.856   4.9287   1.7192   4.4155   1.7718 0.5132809 2.468780 
1 1 1   14   21    9 o   4.7468   1.2721   17.204   14.413   6.8634   16.216   56.100   31.451   3.3608   1.4154   6.1327   2.1142 -2.771906 2.544235 
1 1 1   14   21   10 o   4.3440   1.3121   17.588   18.295   16.554   21.117   20.700   36.630   4.0613   1.6536   4.6267   2.0376 -0.5654235 2.624146 
1 1 1   14   21   11 o   5.2645   1.3141   39.549   19.158   14.100   33.134   52.328   23.480   4.3340   1.9218   6.1950   1.7927 -1.860986 2.628150 
1 1 1   14   21   12 o   4.9739   1.2693   34.713   16.240   31.827   24.039   37.137   22.028   4.8016   1.8201   5.1461   1.7696 -0.3445334 2.538551 
1 1 1   14   21   13 o   4.7334   1.8090   27.809   23.870   27.809   23.870   0.0000   0.0000   4.7334   1.8090  ?   ?       ?      ? 
1 1 1   14   22    0 o   5.5949   2.4852   52.800   29.399   52.800   29.399   0.0000   0.0000   5.5949   2.4852   5.5949   2.4852 -0.000000 0.000000 
1 1 1   14   22    1 o   10.821   0.8457  129.620   17.739   94.444   24.691  167.148   25.503   9.1573   1.3482   12.484   1.0214 -3.326815 1.691387 
1 1 1   14   22    2 o   8.2390   1.4345   88.040   27.234   37.206   37.286  146.168   39.872   5.5324   2.2168   10.946   1.8214 -5.413213 2.869096 
1 1 1   14   22    3 o   10.987   1.0149  128.327   18.132  151.582   40.298  122.423   20.304   11.211   1.7972   10.763   0.9432 0.4476414 2.029705 
1 1 1   14   22    4 o   4.8183   1.6806   27.050   19.902   27.050   19.902   0.0000   0.0000   4.8183   1.6806  ?   ?       ?      ? 
1 1 1   14   22    5 o   3.7783   1.7712 -14.7000   33.728   0.0000   0.0000 -14.7000   33.728  ?   ?    3.7783   1.7712      ?      ? 
1 1 1   14   22    7 o   4.9262   1.3445   25.191   18.265   58.073   32.442   9.9304   22.101   6.0781   2.1439   3.7743   1.6230 2.303758 2.688966 
1 1 1   14   22    8 o   5.4731   1.4246   42.515   19.892   44.390   22.932   36.813   39.985   5.7320   1.7976   5.2142   2.2107 0.5177832 2.849272 
1 1 1   14   22    9 o   4.4121   1.3453   16.459   20.935   33.761   34.516   6.3898   26.332   4.9930   2.0813   3.8312   1.7053 1.161769 2.690678 
1 1 1   14   22   10 o   3.2924   1.5177  -4.0178   23.185   0.0000   0.0000  -4.0178   23.185  ?   ?    3.2924   1.5177      ?      ? 
1 1 1   14   22   11 o   4.4979   1.2419   23.742   15.982   22.727   20.808   25.203   24.959   4.3996   1.6872   4.5962   1.8229 -0.1965475 2.483833 
1 1 1   14   23    0 o   6.7737   2.5151   73.900   31.659   73.900   31.659   0.0000   0.0000   6.7737   2.5151   6.7737   2.5151 -0.000000 0.000000 
1 1 1   14   23    1 o   3.9959   1.2149   12.914   16.733   11.800   29.865   13.424   20.202   4.1386   1.8303   3.8532   1.5980 0.2853904 2.429792 
1 1 1   14   23    2 o   4.7429   2.0490   26.379   35.553   0.0000   0.0000   26.379   35.553  ?   ?    4.7429   2.0490      ?      ? 
1 1 1   14   23    3 o   4.5529   1.2180   22.952   15.626   10.756   20.612   39.434   23.962   3.7604   1.5904   5.3454   1.8452 -1.584977 2.436012 
1 1 1   14   23    4 o   5.8680   2.3374   55.810   41.205   0.0000   0.0000   55.810   41.205  ?   ?    5.8680   2.3374      ?      ? 
1 1 1   14   23    5 o   6.0259   1.2845   49.951   20.087   13.300   29.779   80.548   27.208   4.2358   1.8520   7.8161   1.7803 -3.580269 2.568936 
1 1 1   14   23    6 o   5.4970   1.3137   41.290   18.003   25.374   24.765   59.127   26.218   4.5477   1.8119   6.4463   1.9027 -1.898604 2.627409 
1 1 1   14   23    7 o   4.8033   1.2816   25.296   18.342   56.000   28.113   2.5394   24.203   6.0503   1.9989   3.5563   1.6046 2.493914 2.563264 
1 1 1   14   23    8 o   7.9245   1.6069   80.724   24.597   80.724   24.597   0.0000   0.0000   7.9245   1.6069  ?   ?       ?      ? 
1 1 1   14   23    9 o   5.9127   1.2430   46.012   17.971   72.432   25.162   18.503   25.675   7.4952   1.7156   4.3301   1.7992 3.165063 2.486017 
1 1 1   14   24    0 o   15.580   1.1962  265.100   36.767  265.100   36.767   0.0000   0.0000   15.580   1.1962   15.580   1.1962 -0.000000 0.000000 
1 1 1   14   24    1 o   7.9806   1.1832   83.300   18.240   73.035   24.556   95.932   27.242   7.3899   1.6973   8.5713   1.6490 -1.181401 2.366404 
1 1 1   14   24    2 o   11.236   1.1280  177.217   18.204  194.655   20.846  121.200   37.363   13.523   0.7708   8.9484   2.1202 4.574280 2.255959 
1 1 1   14   24    3 o   4.4794   1.8840   24.100   28.672   24.100   28.672   0.0000   0.0000   4.4794   1.8840  ?   ?       ?      ? 
1 1 1   14   24    4 f   5.8487   1.0989   50.953   17.028   2.2000   30.955   72.107   20.390   3.8642   1.7710   7.8332   1.3015 -3.968987 2.197807 
1 1 1   14   24    5 o   5.6140   1.2660   40.386   16.752   24.008   22.156   62.244   25.595   4.4813   1.7350   6.7466   1.8442 -2.265317 2.532024 
1 1 1   14   24    6 f   8.0901   1.2451   85.608   19.855   73.600   29.874   95.110   26.574   7.2506   1.9967   8.9296   1.4880 -1.678984 2.490124 
1 1 1   15    0    1 o   1.8979   1.1914   2.0274   9.4223   0.0000   0.0000   2.0274   9.4223   1.8979   1.1914   1.8979   1.1914 -0.000000 0.000000 
1 1 1   15    0    2 f   1.9887   1.3570  -9.4000   16.771  -9.4000   16.771   0.0000   0.0000   1.9887   1.3570   1.9887   1.3570 -0.000000 0.000000 
1 1 1   15    0    3 o   2.7091   1.0339   9.6407   9.0171   16.512   11.210  -2.9529   15.177   3.3198   1.5330   2.0984   1.3877 -0.000000 0.000000 
1 1 1   15    0    4 o   3.5873   1.6616   19.247   13.175   0.0000   0.0000   19.247   13.175   3.5873   1.6616   3.5873   1.6616 -0.000000 0.000000 
1 1 1   15    0    5 o   1.8263   1.2752 -16.1000   17.045 -16.1000   17.045   0.0000   0.0000   1.8263   1.2752   1.8263   1.2752 -0.000000 0.000000 
1 1 1   15    0    6 f   3.1926   1.2105   15.122   10.361   16.345   12.404   12.300   18.847   3.2846   1.6020   3.1005   1.8152 -0.000000 0.000000 
1 1 1   15    0    7 f   3.6874   1.0854   20.554   11.429   32.332   13.326 -12.2000   22.224   5.0844   1.5066   2.2905   1.5627 -0.000000 0.000000 
1 1 1   15    0    8 o   2.3179   1.0545   0.0574   11.281  -4.0356   15.533   4.6262   16.411   2.0885   1.3887   2.5473   1.5872 -0.000000 0.000000 
1 1 1   15    0    9 o   2.7707   1.0846   9.3138   9.6893   17.149   13.243   0.2871   14.214   3.3639   1.6528   2.1776   1.4049 -0.000000 0.000000 
1 1 1   15    0   10 o   3.8798   1.3595   15.715   12.636   5.9331   14.880   41.000   23.925   2.5205   1.5434   5.2390   2.2385 -0.000000 0.000000 
1 1 1   15    0   12 o   6.0297   2.2549   50.888   25.355   0.0000   0.0000   50.888   25.355   6.0297   2.2549   6.0297   2.2549 -0.000000 0.000000 
1 1 1   15    0   13 o   1.9630   1.3622 -15.5519   18.667 -15.5519   18.667   0.0000   0.0000   1.9630   1.3622   1.9630   1.3622 -0.000000 0.000000 
1 1 1   15    0   14 o   3.7345   2.1763   19.981   26.895   19.981   26.895   0.0000   0.0000   3.7345   2.1763   3.7345   2.1763 -0.000000 0.000000 
1 1 1   15    0   15 o   2.9761   1.3506  -3.2760   19.437   15.700   27.126 -23.3000   27.865   3.5820   2.1392   2.3703   1.6493 -0.000000 0.000000 
1 1 1   15    0   16 o   4.7463   1.5142   31.281   20.961   58.000   26.889 -10.1000   33.463   6.5209   2.2783   2.9718   1.9952 -0.000000 0.000000 
1 1 1   15    0   17 o   8.5419   1.4400   92.422   20.752   73.400   32.155  106.001   27.167   7.2806   2.4664   9.8033   1.4869 -0.000000 0.000000 
1 1 1   15    0   18 o   3.0835   1.8940   8.7194   22.568   8.7194   22.568   0.0000   0.0000   3.0835   1.8940   3.0835   1.8940 -0.000000 0.000000 
1 1 1   15    0   19 o   5.7347   1.8545   43.089   21.864   78.153   41.547   29.660   25.712   7.1444   2.9389   4.3250   2.2626 -0.000000 0.000000 
1 1 1   15    0   20 o   8.0707   1.6412   82.658   21.713   73.225   26.149  103.600   38.964   7.5506   2.0042   8.5908   2.5994 -0.000000 0.000000 
1 1 1   15    0   21 o   3.2748   1.5171   9.4333   24.628   4.3000   33.463   15.500   36.378   3.0760   2.0430   3.4736   2.2434 -0.000000 0.000000 
1 1 1   15    0   22 o   4.5238   1.7068   33.863   24.064   58.300   33.369   7.3822   34.736   5.7373   2.6451   3.3103   2.1578 -0.000000 0.000000 
1 1 1   15    0   23 o   3.8182   1.5957   15.329   25.006   50.200   34.126 -25.1000   36.745   5.0277   2.6131   2.6086   1.8322 -0.000000 0.000000 
1 1 1   15    0   24 f   5.8508   1.8512   61.559   23.045   67.600   34.004   56.427   31.339   6.1489   2.6717   5.5527   2.5632 -0.000000 0.000000 
1 1 1   15    1    0 o   1.7425   1.1360  -0.7874   9.6291   0.0000   0.0000  -0.7874   9.6291   1.7425   1.1360   1.7425   1.1360 -0.000000 0.000000 
1 1 1   15    1    1 f   5.3998   0.8861   30.275   9.5206   44.025   14.613   20.135   12.550   6.4327   1.1793   4.3669   1.3228 2.065757 1.772175 
1 1 1   15    1    2 o   3.3613   0.8738   9.7139   7.2759   10.187   8.6426   8.5634   13.482   3.2501   1.1087   3.4724   1.3509 -0.2223401 1.747579 
1 1 1   15    1    3 o   6.5211   0.8754   43.798   10.097   42.083   11.865   48.300   19.225   6.4111   0.9254   6.6311   1.4864 -0.2199941 1.750883 
1 1 1   15    1    4 o   3.2510   0.8679   8.5589   7.0552   3.3466   14.888   10.068   8.0119   3.2909   1.3689   3.2111   1.0674 0.7975984E-01 1.735861 
1 1 1   15    1    5 o   4.9672   0.8427   27.328   8.6983   35.751   11.370   15.444   13.506   5.9220   0.9600   4.0123   1.3853 1.909659 1.685444 
1 1 1   15    1    6 o   5.9988   0.6372   37.289   7.3101   28.419   10.072   47.162   10.626   5.1820   1.0081   6.8156   0.7795 -1.633651 1.274374 
1 1 1   15    1    7 o   3.8311   0.7850   15.268   7.0518   23.491   9.4172   4.7711   10.640   4.7016   1.0300   2.9605   1.1849 1.741057 1.570000 
1 1 1   15    1    8 o   5.6522   0.8141   34.005   8.8852   34.426   12.354   33.554   12.789   5.6956   1.1244   5.6088   1.1776 0.8682251E-01 1.628183 
1 1 1   15    1    9 f   3.3551   0.9817   5.2852   9.9154  -6.9000   21.067   8.7523   11.238   3.3905   1.5160   3.3198   1.2476 0.7063818E-01 1.963371 
1 1 1   15    1   10 o   6.2364   1.1466   41.318   13.560   38.322   16.210   48.300   24.748   5.9246   1.3917   6.5481   1.8227 -0.6235566 2.293243 
1 1 1   15    1   11 o   3.1099   0.9750  -4.3607   11.946  -9.7445   19.146  -0.9292   15.285   3.1164   1.4146   3.1034   1.3421 0.1301503E-01 1.949954 
1 1 1   15    1   12 o   4.8304   1.0154   22.616   10.079   17.497   12.227   33.470   17.804   4.1217   1.3150   5.5391   1.5474 -1.417401 2.030715 
1 1 1   15    1   13 o   4.2162   0.9054   17.218   9.6857   30.364   12.853  -0.0565   14.734   5.3327   1.2302   3.0996   1.3288 2.233089 1.810827 
1 1 1   15    1   14 o   4.9603   1.2260   26.169   16.260   37.281   19.280  -1.2000   30.257   5.7371   1.6130   4.1835   1.8467 1.553636 2.451908 
1 1 1   15    1   15 o   3.7917   0.9658   11.253   9.8737   20.872   14.393   2.7026   13.570   4.4702   1.4268   3.1131   1.3020 1.357119 1.931548 
1 1 1   15    1   16 o   3.3972   1.0504  -4.3681   13.779 -12.6683   18.806   5.2513   20.245   2.9711   1.3686   3.8232   1.5938 -0.8521171 2.100792 
1 1 1   15    1   17 o   4.3667   1.0872   18.521   12.824   28.615   16.282   2.0286   20.811   5.0742   1.4999   3.6593   1.5743 1.414916 2.174401 
1 1 1   15    1   18 o   5.6717   1.0215   35.933   11.971   23.234   18.157   45.699   15.922   4.7941   1.6071   6.5493   1.2613 -1.755208 2.042924 
1 1 1   15    1   19 o   4.3985   1.1926   15.850   14.676   18.252   21.605   13.792   19.997   4.5679   1.7270   4.2292   1.6452 0.3386822 2.385202 
1 1 1   15    1   20 o   4.6366   1.2284   22.447   17.277   35.574   20.057 -15.3000   34.011   5.4281   1.6777   3.8450   1.7948 1.583081 2.456779 
1 1 1   15    1   21 o   5.4608   1.5171   46.834   24.959   54.800   31.755   33.958   40.372   5.9144   2.1174   5.0072   2.1732 0.9072404 3.034167 
1 1 1   15    1   22 o   4.1807   1.1707   12.040   16.299   32.346   22.458 -10.5603   23.692   5.0955   1.7848   3.2659   1.5155 1.829570 2.341420 
1 1 1   15    1   23 o   3.8648   1.1787   9.1079   16.059   16.372   26.393   4.8374   20.236   4.2323   1.7953   3.4973   1.5280 0.7349579 2.357492 
1 1 1   15    1   24 f   4.7684   1.3803   27.461   19.895   28.811   23.169   23.672   38.820   4.7591   1.7908   4.7777   2.1010 -0.1860619E-01 2.760693 
1 1 1   15    2    0 f   3.0187   1.4349   13.690   9.8753   0.0000   0.0000   13.690   9.8753   3.0187   1.4349   3.0187   1.4349 -0.000000 0.000000 
1 1 1   15    2    1 o   4.5901   0.7970   19.509   7.7610   39.002   12.684   7.8436   9.8122   6.0630   1.0859   3.1172   1.1669 2.945825 1.593996 
1 1 1   15    2    2 f   4.4303   1.5295   19.587   16.463   19.587   16.463   0.0000   0.0000   4.4303   1.5295  ?   ?       ?      ? 
1 1 1   15    2    3 o   3.4313   1.1384   11.635   9.1157   0.0000   0.0000   11.635   9.1157  ?   ?    3.4313   1.1384      ?      ? 
1 1 1   15    2    4 o   2.1198   0.6689  -5.5738   6.1414   1.3533   8.5018 -13.1328   8.8812   2.4680   1.0312   1.7715   0.8523 0.6965173 1.337831 
1 1 1   15    2    5 o   4.8582   0.9089   22.035   9.2393   11.614   11.567   40.405   15.357   3.5809   1.2783   6.1356   1.2923 -2.554710 1.817733 
1 1 1   15    2    6 o   3.6164   0.8511   13.487   8.3724   20.872   9.1310 -25.5000   20.979   4.4217   1.0484   2.8111   1.3410 1.610614 1.702193 
1 1 1   15    2    7 o   4.3196   0.9112   18.726   8.2290   23.935   13.742   15.814   10.275   4.7348   1.3719   3.9043   1.1998 0.8305247 1.822499 
1 1 1   15    2    8 o   3.5566   0.8666   11.006   8.0350   2.6352   11.734   18.397   11.025   2.9322   1.2171   4.1809   1.2338 -1.248742 1.733130 
1 1 1   15    2    9 o   4.0327   0.8925   11.389   10.251 -11.2338   14.804   32.231   14.209   2.6058   1.2052   5.4596   1.3166 -2.853811 1.784924 
1 1 1   15    2   10 o   5.0637   0.9133   27.782   9.6211   17.578   13.634   37.903   13.579   4.1736   1.3926   5.9538   1.1820 -1.780170 1.826644 
1 1 1   15    2   11 o   6.7711   0.7739   49.607   9.7711   56.796   12.768   39.445   15.179   7.4773   0.8538   6.0648   1.2910 1.412517 1.547824 
1 1 1   15    2   12 o   8.5750   0.7015   75.036   12.009   71.178   16.388   79.510   17.649   8.3396   0.9825   8.8103   1.0016 -0.4706469 1.403062 
1 1 1   15    2   13 o   8.2398   0.7557   68.154   12.345   59.902   16.240   79.452   19.002   7.6603   1.0600   8.8192   1.0773 -1.158978 1.511347 
1 1 1   15    2   14 o   3.6340   1.0759   4.3476   12.941   1.2896   16.793   8.8192   20.307   3.3126   1.4193   3.9555   1.6172 -0.6429214 2.151723 
1 1 1   15    2   15 o   5.0626   1.2393   25.549   17.082  -4.2000   29.885   39.986   20.819   4.1314   1.8289   5.9937   1.6730 -1.862289 2.478626 
1 1 1   15    2   16 o   4.4684   1.2005   14.283   15.226   26.214   22.565   4.3106   20.631   5.1218   1.7893   3.8151   1.6011 1.306696 2.401072 
1 1 1   15    2   17 o   3.9500   1.1581   4.8151   15.878   17.984   21.529 -10.8924   23.513   4.4984   1.7183   3.4015   1.5531 1.096914 2.316195 
1 1 1   15    2   18 o   4.2853   1.2804   5.0783   17.415   2.8262   20.756   10.434   32.007   3.7577   1.5929   4.8129   2.0050 -1.055111 2.560775 
1 1 1   15    2   19 o   6.0320   1.3721   38.199   17.630   34.750   21.052   46.300   32.262   5.6246   1.7154   6.4394   2.1419 -0.8148108 2.744172 
1 1 1   15    2   20 o   4.5935   1.2722   20.244   16.635   17.848   21.217   24.067   26.801   4.3412   1.6931   4.8458   1.8993 -0.5045657 2.544335 
1 1 1   15    2   21 o   5.2167   0.9792   30.196   14.342   67.124   19.770 -10.8284   20.837   7.4588   1.3759   2.9746   1.3937 4.484269 1.958495 
1 1 1   15    2   22 o   4.5612   1.2263   21.910   14.854   33.076   25.359   16.077   18.328   5.1049   1.8828   4.0174   1.5717 1.087545 2.452589 
1 1 1   15    2   23 o   8.5951   1.2430   84.681   21.367   0.0000   0.0000   84.681   21.367  ?   ?    8.5951   1.2430      ?      ? 
1 1 1   15    2   24 o   4.9728   1.2954   30.210   16.173   24.518   19.756   41.777   28.164   4.4982   1.6613   5.4474   1.9879 -0.9491487 2.590702 
1 1 1   15    3    0 o   2.7871   1.5491   11.123   12.763   11.123   12.763   0.0000   0.0000   2.7871   1.5491   2.7871   1.5491 -0.000000 0.000000 
1 1 1   15    3    1 o   6.7376   1.0534   48.640   12.832   49.800   24.404   48.197   15.086   6.6476   1.7939   6.8276   1.1048 -0.1800351 2.106853 
1 1 1   15    3    2 o   7.1234   0.9757   69.570   11.517   83.856   13.287   26.400   23.097   9.0985   0.7301   5.1483   1.8097 3.950255 1.951402 
1 1 1   15    3    3 o   3.6777   0.9171   10.515   8.6103   19.784   13.528   4.2031   11.163   4.3763   1.3818   2.9790   1.2062 1.397270 1.834196 
1 1 1   15    3    4 o   9.7572   0.5467   96.283   10.599   82.209   14.667  111.661   15.332   9.0052   0.8144   10.509   0.7295 -1.503955 1.093315 
1 1 1   15    3    5 o   5.0790   1.0149   27.535   10.760   32.003   16.050   23.889   14.500   5.4235   1.4512   4.7345   1.4192 0.6890454 2.029783 
1 1 1   15    3    6 o   8.6570   0.6339   76.010   10.676   78.096   17.316   74.731   13.560   8.7339   0.9913   8.5801   0.7902 0.1537924 1.267701 
1 1 1   15    3    7 o   5.8085   0.7569   35.280   8.5415   42.556   12.285   28.471   11.884   6.4584   0.9511   5.1585   1.1778 1.299891 1.513855 
1 1 1   15    3    8 o   4.5371   0.9252   20.937   8.9111   15.412   11.683   28.621   13.779   3.9202   1.2883   5.1540   1.3283 -1.233869 1.850419 
1 1 1   15    3    9 o   7.9752   0.5645   65.476   8.8736   76.262   12.365   54.021   12.742   8.6744   0.7127   7.2761   0.8756 1.398309 1.129023 
1 1 1   15    3   10 o   4.5291   0.9755   20.585   9.8786   13.267   13.233   29.795   14.846   3.8138   1.3667   5.2444   1.3922 -1.430646 1.950900 
1 1 1   15    3   11 o   3.3668   0.8651   7.8571   8.3860   16.971   11.289  -3.3630   12.526   4.0505   1.2598   2.6832   1.1861 1.367267 1.730284 
1 1 1   15    3   12 o   3.9203   1.1771   0.5158   15.002   13.400   27.151  -5.1470   18.000   4.6648   1.8837   3.1759   1.4120 1.488860 2.354150 
1 1 1   15    3   13 o   3.3781   1.0360  -1.5201   12.928  -2.9671   17.685   0.1408   18.947   3.2513   1.4242   3.5049   1.5048 -0.2535748 2.071916 
1 1 1   15    3   14 o   4.1705   1.0022   17.308   9.9044   16.953   13.042   17.792   15.224   4.0918   1.3619   4.2492   1.4706 -0.1573954 2.004317 
1 1 1   15    3   15 o   3.8275   1.0728   9.9143   12.277   2.6651   20.090   14.235   15.510   3.6647   1.5608   3.9902   1.4723 -0.3255067 2.145660 
1 1 1   15    3   16 f   4.4105   1.0523   15.774   11.442   32.017   18.419   5.5648   14.602   5.4346   1.5921   3.3863   1.3765 2.048305 2.104645 
1 1 1   15    3   17 o   4.2714   1.1513   14.862   14.242   23.187   18.201   1.7140   22.873   4.7209   1.6089   3.8220   1.6473 0.8989565 2.302654 
1 1 1   15    3   18 o   4.1466   1.2554  -2.0110   17.805   18.400   31.067 -11.9948   21.728   5.0399   2.0221   3.2533   1.4883 1.786640 2.510766 
1 1 1   15    3   19 o   5.9397   1.2290   38.768   15.483   35.348   20.868   42.955   23.092   5.6738   1.7029   6.2056   1.7725 -0.5317211 2.457962 
1 1 1   15    3   20 o   6.2520   1.4675   40.943   18.570   73.900   39.646   31.680   21.018   7.3109   2.3717   5.1931   1.7289 2.117755 2.934976 
1 1 1   15    3   21 o   4.1494   1.1372   15.404   15.117   32.716   20.479  -5.3249   22.409   5.0226   1.7067   3.2761   1.5034 1.746549 2.274423 
1 1 1   15    3   22 o   5.6338   1.4061   43.249   20.061   30.994   27.080   58.154   29.865   4.9346   1.9160   6.3331   2.0586 -1.398533 2.812289 
1 1 1   15    3   23 f   5.2572   1.4099   33.064   19.075   63.100   35.251   20.627   22.683   6.2288   2.2307   4.2856   1.7249 1.943208 2.819810 
1 1 1   15    3   24 o   5.6927   2.1225   47.352   32.400   47.352   32.400   0.0000   0.0000   5.6927   2.1225  ?   ?       ?      ? 
1 1 1   15    4    1 o   6.1208   0.9183   37.187   9.7717   34.795   11.223   44.687   19.870   5.8420   0.9605   6.3996   1.5654 -0.5576248 1.836584 
1 1 1   15    4    2 o   8.2623   0.6299   68.434   10.314   76.231   15.958   62.841   13.515   8.6564   0.9218   7.8683   0.8589 0.7881021 1.259866 
1 1 1   15    4    3 f   6.9902   1.1047   50.103   15.444   50.103   15.444   0.0000   0.0000   6.9902   1.1047  ?   ?       ?      ? 
1 1 1   15    4    4 f   8.4864   0.8041   72.502   13.015   80.100   22.462   68.661   15.969   8.7793   1.2793   8.1935   0.9745 0.5858622 1.608180 
1 1 1   15    4    5 o   5.4248   0.8458   31.895   8.8793   29.009   13.453   34.123   11.819   5.1784   1.3007   5.6712   1.0815 -0.4927640 1.691606 
1 1 1   15    4    6 o   8.5787   0.5563   74.869   9.4957   83.585   13.443   66.190   13.415   9.0855   0.7398   8.0719   0.8310 1.013571 1.112574 
1 1 1   15    4    7 f   4.3179   0.9848   18.075   10.049   10.270   13.809   26.860   14.650   3.6350   1.3791   5.0008   1.4061 -1.365821 1.969504 
1 1 1   15    4    8 o   4.4720   1.0694   19.749   11.384   23.222   16.703   16.735   15.557   4.7375   1.5396   4.2065   1.4846 0.5310340 2.138724 
1 1 1   15    4    9 o   2.6374   0.7848  -1.1513   7.7899 -15.9262   12.998   7.1306   9.7313   2.2258   1.0601   3.0490   1.1575 -0.8231940 1.569553 
1 1 1   15    4   10 o   4.2114   1.0167   13.171   12.876 -19.2000   21.407   31.521   16.117   3.0276   1.4167   5.3952   1.4587 -2.367627 2.033423 
1 1 1   15    4   11 o   5.0554   0.9748   28.729   10.337   34.709   13.063   18.711   16.909   5.7002   1.1845   4.4107   1.5485 1.289426 1.949599 
1 1 1   15    4   12 o   5.3542   0.9702   31.008   10.580   24.099   15.012   37.827   14.913   4.7728   1.4470   5.9357   1.2929 -1.162875 1.940454 
1 1 1   15    4   13 o   4.6303   1.0680   21.999   11.385   19.081   15.654   25.277   16.590   4.3775   1.4921   4.8831   1.5286 -0.5056548 2.136054 
1 1 1   15    4   14 o   4.3818   1.0941   17.467   11.834   23.494   18.636   13.394   15.319   4.8133   1.6281   3.9502   1.4621 0.8631246 2.188214 
1 1 1   15    4   15 o   5.2689   0.9361   33.102   11.674   3.5076   19.609   49.349   14.529   3.6465   1.5472   6.8913   1.0542 -3.244833 1.872162 
1 1 1   15    4   16 o   6.0048   1.0751   39.114   12.198   38.510   14.606   40.507   22.176   5.9750   1.2618   6.0345   1.7410 -0.5949545E-01 2.150201 
1 1 1   15    4   17 o   4.5154   1.3438   8.2002   19.320   9.8127   22.995   4.3309   35.622   4.2394   1.7257   4.7914   2.0604 -0.5519791 2.687642 
1 1 1   15    4   18 o   6.6967   1.1179   50.393   15.058   34.438   20.738   68.187   21.900   5.5316   1.7053   7.8618   1.4461 -2.330202 2.235888 
1 1 1   15    4   19 f   5.5443   1.3459   33.618   20.478 -14.4691   40.495   50.139   23.736   4.4577   2.0365   6.6309   1.7604 -2.173243 2.691881 
1 1 1   15    4   20 o   3.8702   1.1332   9.2014   14.553   15.505   20.279   2.5086   20.896   4.1609   1.6453   3.5795   1.5586 0.5814149 2.266336 
1 1 1   15    4   21 f   5.3428   1.3440   34.107   17.793   26.257   22.744   46.491   28.566   4.7723   1.7785   5.9134   2.0156 -1.141095 2.688054 
1 1 1   15    4   22 o   3.0181   1.3895  -6.1516   19.349  -6.1516   19.349   0.0000   0.0000   3.0181   1.3895  ?   ?       ?      ? 
1 1 1   15    4   23 o   3.6411   1.0955   9.4673   14.138   3.4183   21.354   14.189   18.866   3.4610   1.5383   3.8211   1.5602 -0.3601336 2.191035 
1 1 1   15    5    0 o   10.161   1.3023  109.900   25.275  109.900   25.275   0.0000   0.0000   10.161   1.3023   10.161   1.3023 -0.000000 0.000000 
1 1 1   15    5    1 o   5.6821   0.7909   32.716   8.9877   0.0000   0.0000   32.716   8.9877  ?   ?    5.6821   0.7909      ?      ? 
1 1 1   15    5    2 o   4.3410   0.9879   20.002   8.3845   20.002   8.3845   0.0000   0.0000   4.3410   0.9879  ?   ?       ?      ? 
1 1 1   15    5    3 o   4.8575   0.8665   25.713   9.0818   38.516   12.539   11.583   13.172   6.0370   1.0780   3.6780   1.3569 2.358991 1.732990 
1 1 1   15    5    4 o   4.9936   0.8840   27.671   9.0322   18.493   13.601   34.913   12.081   4.2522   1.3896   5.7351   1.0931 -1.482919 1.768035 
1 1 1   15    5    5 o   3.3540   1.3020   7.8183   12.502   0.0000   0.0000   7.8183   12.502  ?   ?    3.3540   1.3020      ?      ? 
1 1 1   15    5    6 o   3.0787   0.8358   5.8961   7.7480   11.866   9.7612  -4.2712   12.738   3.4944   1.1783   2.6629   1.1856 0.8314886 1.671558 
1 1 1   15    5    7 o   4.3872   1.0740   15.574   13.253   31.800   17.543  -6.0000   20.229   5.4208   1.5437   3.3535   1.4935 2.067345 2.147961 
1 1 1   15    5    8 o   5.2740   0.8970   27.253   9.6690   47.779   15.617   14.495   12.313   6.6922   1.2114   3.8558   1.3232 2.836361 1.793981 
1 1 1   15    5    9 o   4.4878   0.8979   18.186   9.8450   38.168   14.553   1.3253   13.368   5.9576   1.2607   3.0181   1.2788 2.939480 1.795769 
1 1 1   15    5   10 o   8.1837   0.6051   68.184   9.7979   69.082   12.994   67.002   14.916   8.2562   0.7869   8.1113   0.9195 0.1448965 1.210266 
1 1 1   15    5   11 o   3.2890   0.8908   6.8165   8.3692   13.086   12.564   1.8152   11.221   3.7586   1.3333   2.8193   1.1818 0.9393249 1.781689 
1 1 1   15    5   12 o   7.6468   1.0717   59.925   14.591   57.029   17.147   67.523   27.775   7.4587   1.1495   7.8348   1.8091 -0.3760409 2.143403 
1 1 1   15    5   13 o   4.8463   0.8278   22.286   10.387  -4.7471   14.709   49.179   14.670   2.8259   1.2649   6.8666   1.0682 -4.040743 1.655650 
1 1 1   15    5   14 o   5.1091   1.0432   25.810   11.809   13.562   15.520   42.651   18.198   3.9707   1.4712   6.2475   1.4793 -2.276833 2.086368 
1 1 1   15    5   15 o   4.9435   1.1457   24.080   13.055   16.547   16.735   35.790   20.865   4.2150   1.5333   5.6720   1.7029 -1.456941 2.291477 
1 1 1   15    5   16 o   3.7235   1.0276   10.368   10.990   9.3215   16.878   11.138   14.481   3.7482   1.4951   3.6988   1.4101 0.4939127E-01 2.055146 
1 1 1   15    5   17 f   6.3365   1.1728   45.487   15.154   53.236   19.187   32.642   24.704   7.0501   1.4100   5.6229   1.8745 1.427264 2.345647 
1 1 1   15    5   18 o   5.0233   1.3439   25.231   18.679   19.126   27.613   30.382   25.362   4.7728   1.9094   5.2738   1.8918 -0.5010672 2.687854 
1 1 1   15    5   19 o   4.3482   1.2704   12.714   18.171   23.393   26.775   3.5966   24.740   4.8166   1.8950   3.8798   1.6924 0.9368274 2.540740 
1 1 1   15    5   20 o   7.4147   1.3758   72.977   20.615   77.800   30.386   68.864   28.061   7.6176   1.9772   7.2119   1.9138 0.4057608 2.751688 
1 1 1   15    5   21 o   3.9943   1.2171   4.5237   17.444   18.151   27.759  -4.3710   22.426   4.5698   1.8822   3.4188   1.5434 1.151023 2.434101 
1 1 1   15    5   22 o   4.3144   1.3147   17.324   18.110   17.561   20.297   16.400   40.107   4.0727   1.6343   4.5562   2.0598 -0.4834824 2.629383 
1 1 1   15    5   23 f   6.3466   0.9669   45.438   16.954  108.800   24.541 -12.4163   23.450   9.6161   1.2760   3.0771   1.4532 6.538960 1.933884 
1 1 1   15    6    0 o   3.6524   1.9050   20.400   18.185   20.400   18.185   0.0000   0.0000   3.6524   1.9050   3.6524   1.9050 -0.000000 0.000000 
1 1 1   15    6    1 o   5.3192   0.9098   32.866   9.1299   37.027   10.630   21.162   17.827   6.0261   0.8820   4.6123   1.5916 1.413742 1.819635 
1 1 1   15    6    2 o   3.6945   0.7904   13.994   6.6410   19.463   9.1950   8.0304   9.6018   4.2681   1.0771   3.1209   1.1571 1.147153 1.580829 
1 1 1   15    6    3 o   4.6676   0.7822   23.515   7.3309   30.488   10.289   16.326   10.448   5.3782   0.9931   3.9570   1.2088 1.421159 1.564472 
1 1 1   15    6    4 o   4.7401   0.9264   22.701   8.6583   19.679   10.535   28.990   15.198   4.2995   1.1864   5.1806   1.4231 -0.8810158 1.852809 
1 1 1   15    6    5 o   6.5078   0.5984   43.499   7.6984   38.312   11.296   47.998   10.520   6.1321   0.9210   6.8835   0.7641 -0.7514005 1.196751 
1 1 1   15    6    6 o   5.9282   0.6517   36.755   7.4064   29.400   10.539   43.932   10.411   5.2736   1.0361   6.5827   0.7908 -1.309061 1.303428 
1 1 1   15    6    7 o   4.8681   0.9237   23.734   9.5293   13.623   12.458   37.992   14.794   3.7962   1.3294   5.9399   1.2828 -2.143679 1.847378 
1 1 1   15    6    8 o   7.2237   0.8601   55.209   12.104   59.878   16.990   50.396   17.249   7.6086   1.1165   6.8388   1.3088 0.7697563 1.720288 
1 1 1   15    6    9 o   6.3980   1.0660   47.430   12.120   34.200   25.306   51.368   13.807   5.7028   1.8970   7.0932   0.9732 -1.390374 2.132092 
1 1 1   15    6   10 o   4.0286   0.9614   15.631   8.8485   17.538   15.120   14.638   10.912   4.2447   1.4657   3.8126   1.2446 0.4320996 1.922892 
1 1 1   15    6   11 o   4.8975   1.1849   23.015   13.531   29.100   22.615   19.622   16.888   5.3155   1.7935   4.4795   1.5489 0.8359404 2.369762 
1 1 1   15    6   12 o   4.0932   1.1788   8.7959   13.886   8.9571   26.582   8.7354   16.284   4.4589   1.8398   3.7275   1.4743 0.7313678 2.357621 
1 1 1   15    6   13 o   5.3132   1.1624   17.411   13.002   5.0378   14.770   60.000   27.403   3.3576   1.3768   7.2688   1.8732 -3.911242 2.324748 
1 1 1   15    6   14 o   3.4854   1.0134   2.3194   10.709  -3.0404   12.811   14.750   19.510   2.7163   1.2002   4.2544   1.6332 -1.538130 2.026771 
1 1 1   15    6   15 o   4.4530   1.2025   15.962   15.028   20.714   19.510   9.0308   23.565   4.6601   1.6606   4.2459   1.7398 0.4141698 2.405070 
1 1 1   15    6   16 o   5.3180   1.3235   28.241   17.169   40.947   28.035   20.615   21.719   5.9802   1.9970   4.6559   1.7374 1.324254 2.646987 
1 1 1   15    6   17 f   7.5441   0.9227   63.029   12.909   47.541   20.253   73.626   16.753   6.5977   1.5595   8.4905   0.9866 -1.892752 1.845362 
1 1 1   15    6   18 o   4.3101   0.9298   12.069   11.972 -20.1267   17.621   39.671   16.316   2.6094   1.2403   6.0107   1.3856 -3.401341 1.859645 
1 1 1   15    6   19 o   3.8372   1.1367   7.7106   15.078   17.562   21.335  -2.1217   21.314   4.2739   1.6884   3.4004   1.5224 0.8735003 2.273377 
1 1 1   15    6   20 o   3.8560   1.1672   10.244   15.316   16.998   26.087   6.6908   18.921   4.2243   1.7880   3.4878   1.5008 0.7364783 2.334349 
1 1 1   15    6   21 o   3.4652   1.1607 -12.8773   16.543 -14.3018   18.439  -7.0000   37.454   2.7682   1.3015   4.1623   1.9222 -1.394037 2.321423 
1 1 1   15    6   22 o   4.7793   1.4149   25.875   22.986   15.900   32.387   36.000   32.629   4.4084   1.9293   5.1503   2.0702 -0.7419724 2.829834 
1 1 1   15    6   23 o   3.7283   1.6386   7.8908   23.580   0.0000   0.0000   7.8908   23.580  ?   ?    3.7283   1.6386      ?      ? 
1 1 1   15    7    0 o   17.418   0.9051  309.000   26.713  304.338   30.699  323.538   54.211   17.298   0.8928   17.538   1.5747 -0.000000 0.000000 
1 1 1   15    7    1 f   5.0591   0.8453   27.248   8.3115   26.354   10.802   28.546   13.013   4.9693   1.1144   5.1488   1.2713 -0.1794701 1.690541 
1 1 1   15    7    2 o   14.561   0.6560  211.276   18.662  194.769   23.607  238.784   30.474   13.842   0.8527   15.281   0.9971 -1.438877 1.312020 
1 1 1   15    7    3 o   5.1184   0.9045   23.258   9.0063   45.081   16.557   14.088   10.733   6.4813   1.3221   3.7556   1.2348 2.725751 1.809021 
1 1 1   15    7    4 o   7.5784   0.7915   62.943   10.885   71.320   13.820   49.253   17.666   8.3824   0.8243   6.7743   1.3513 1.608105 1.582902 
1 1 1   15    7    5 f   4.0787   0.9471   14.621   9.0027   8.2338   11.389   25.257   14.698   3.2942   1.2518   4.8633   1.4215 -1.569136 1.894145 
1 1 1   15    7    6 f   4.9259   0.9144   27.709   9.6025   13.980   15.483   36.291   12.241   3.9979   1.4717   5.8538   1.0855 -1.855965 1.828733 
1 1 1   15    7    7 o   5.5473   1.5468   33.851   17.807   33.851   17.807   0.0000   0.0000   5.5473   1.5468  ?   ?       ?      ? 
1 1 1   15    7    8 o   4.1629   1.0367   14.507   12.281  -8.0000   20.499   27.107   15.338   3.3018   1.4845   5.0241   1.4475 -1.722246 2.073398 
1 1 1   15    7    9 o   3.3942   0.8989   8.7216   8.6785  -1.2588   14.409   14.404   10.872   2.9963   1.2994   3.7921   1.2425 -0.7958312 1.797866 
1 1 1   15    7   10 o   3.5595   1.0087   7.0535   10.992   10.144   15.407   3.8494   15.687   3.7362   1.4467   3.3828   1.4060 0.3534284 2.017386 
1 1 1   15    7   11 o   5.3482   1.2068   30.700   14.910   17.100   25.465   37.795   18.392   4.7867   1.8581   5.9098   1.5404 -1.123109 2.413599 
1 1 1   15    7   12 o   4.0658   1.1067   11.070   14.265   24.558   17.588 -14.8629   24.388   4.7800   1.5811   3.3517   1.5490 1.428288 2.213454 
1 1 1   15    7   13 o   4.7806   1.1740   22.600   13.729   24.072   19.611   21.186   19.226   4.8843   1.6700   4.6769   1.6504 0.2073693 2.347931 
1 1 1   15    7   14 o   4.8405   1.2852   20.952   15.471   19.211   18.143   25.592   29.623   4.4404   1.5993   5.2405   2.0123 -0.8001132 2.570402 
1 1 1   15    7   15 o   5.1975   1.2260   28.821   14.897   25.596   23.395   31.020   19.320   5.0668   1.8170   5.3282   1.6465 -0.2613907 2.452064 
1 1 1   15    7   16 f   4.4545   1.1828   15.121   14.956   26.374   20.866   3.2314   21.448   5.0791   1.7227   3.8298   1.6212 1.249308 2.365538 
1 1 1   15    7   17 o   3.9125   1.1244   8.6960   13.947   13.646   18.913   2.7961   20.649   4.1295   1.6018   3.6956   1.5784 0.4339070 2.248778 
1 1 1   15    7   18 o   5.0143   1.0850   26.203   13.406   6.0574   20.165   42.160   17.947   3.8399   1.5949   6.1888   1.4715 -2.348832 2.170000 
1 1 1   15    7   19 o   3.3524   1.0777  -7.0575   14.006 -11.0028   16.462   3.2879   26.657   2.7164   1.2614   3.9883   1.7478 -1.271995 2.155458 
1 1 1   15    7   20 o   6.3612   1.2208   52.422   16.220   69.000   24.271   39.042   21.805   7.3097   1.6934   5.4127   1.7590 1.896954 2.441672 
1 1 1   15    7   21 o   4.6470   1.2994   23.477   19.129   37.035   24.988   4.2858   29.730   5.2920   1.8800   4.0021   1.7944 1.289874 2.598872 
1 1 1   15    7   22 o   5.4800   1.4611   38.898   24.448   6.2000   33.954   74.100   35.231   4.1372   1.8802   6.8227   2.2368 -2.685529 2.922114 
1 1 1   15    7   23 o   3.6598   1.1361   4.1516   15.743   13.665   24.811  -2.2605   20.369   4.0791   1.7359   3.2405   1.4662 0.8385630 2.272203 
1 1 1   15    8    1 f   8.8297   0.7009   79.738   12.361   81.811   17.201   77.524   17.774   8.9542   0.9605   8.7052   1.0209 0.2489958 1.401732 
1 1 1   15    8    2 o   4.0535   1.0623   14.160   11.450   7.1000   19.357   17.959   14.201   3.8640   1.5793   4.2431   1.4213 -0.3791730 2.124671 
1 1 1   15    8    3 f   3.9943   0.9883   14.577   10.742   23.330   12.961  -4.6262   19.197   4.6747   1.3254   3.3138   1.4664 1.360816 1.976633 
1 1 1   15    8    4 o   4.0077   0.9402   14.026   9.3882   4.6815   12.687   25.336   13.957   3.1568   1.2831   4.8587   1.3746 -1.701856 1.880406 
1 1 1   15    8    5 f   3.5759   0.9384   10.788   8.9827   13.042   12.007   7.9220   13.537   3.7154   1.3048   3.4364   1.3489 0.2790227 1.876752 
1 1 1   15    8    6 o   4.1599   1.1118   14.336   12.254   13.975   15.225   15.000   20.647   3.9713   1.4597   4.3485   1.6773 -0.3771679 2.223542 
1 1 1   15    8    7 o   3.8270   1.1227   4.6266   14.100  -0.2000   18.821   10.800   21.286   3.4659   1.4941   4.1880   1.6761 -0.7220526 2.245304 
1 1 1   15    8    8 o   3.8246   1.1031  -2.4175   12.735   23.700   24.404 -12.1904   14.928   5.0597   1.8499   2.5895   1.2021 2.470198 2.206160 
1 1 1   15    8    9 o   6.2307   1.8471   43.014   24.663   0.0000   0.0000   43.014   24.663  ?   ?    6.2307   1.8471      ?      ? 
1 1 1   15    8   10 o   4.6929   1.2325   19.230   14.984   20.501   18.492   16.800   25.568   4.6219   1.6195   4.7639   1.8584 -0.1420517 2.465047 
1 1 1   15    8   11 f   3.6635   1.0144   8.5105   11.234  -0.9318   17.412   15.245   14.705   3.2908   1.4278   4.0361   1.4413 -0.7453332 2.028724 
1 1 1   15    8   12 o   5.2735   1.0625   26.287   14.336   54.062   20.083  -2.5695   20.470   7.0482   1.4722   3.4988   1.5325 3.549418 2.125024 
1 1 1   15    8   13 o   4.0843   1.0261   15.286   11.197   23.391   14.646   3.8858   17.370   4.6650   1.4323   3.5036   1.4696 1.161409 2.052129 
1 1 1   15    8   14 o   6.0807   1.0168   42.441   12.872   56.367   16.665   21.841   20.268   7.3973   1.1264   4.7641   1.6930 2.633250 2.033513 
1 1 1   15    8   15 o   4.5927   1.0098   19.390   10.981   37.554   17.287   7.1023   14.218   5.7827   1.4865   3.4027   1.3670 2.380007 2.019518 
1 1 1   15    8   16 o   4.0405   1.0643   13.525   11.608   17.049   15.270   8.7015   17.866   4.2313   1.4723   3.8498   1.5374 0.3815391 2.128645 
1 1 1   15    8   17 o   5.0816   1.1983   21.684   15.882   50.417   24.640   1.2588   20.774   6.5526   1.8168   3.6107   1.5630 2.941916 2.396662 
1 1 1   15    8   18 o   5.3788   1.3824   35.854   19.474   42.872   27.153   28.420   27.945   5.7581   1.9651   4.9994   1.9449 0.7587385 2.764838 
1 1 1   15    8   19 o   5.5515   1.1927   39.368   15.061   26.757   22.100   50.303   20.580   4.7405   1.7558   6.3625   1.6146 -1.621939 2.385350 
1 1 1   15    8   20 o   5.6770   1.4651   38.534   20.804   51.800   35.389   31.527   25.718   6.1926   2.2332   5.1615   1.8972 1.031147 2.930301 
1 1 1   15    8   21 o   4.2553   1.2760   14.409   17.141   7.1421   20.222   32.955   32.305   3.5674   1.5432   4.9431   2.0326 -1.375708 2.552043 
1 1 1   15    8   22 o   3.4274   1.5624  -0.9023   23.671  -0.9023   23.671   0.0000   0.0000   3.4274   1.5624  ?   ?       ?      ? 
1 1 1   15    9    0 o   11.479   1.2626  138.800   28.092  138.800   28.092   0.0000   0.0000   11.479   1.2626   11.479   1.2626 -0.000000 0.000000 
1 1 1   15    9    1 o   8.2227   1.1305   73.736   18.099   84.846   25.058   61.617   26.169   9.0071   1.3910   7.4382   1.7824 1.568922 2.260944 
1 1 1   15    9    2 o   10.169   0.6730  108.332   13.155   94.919   20.974  117.031   16.891   9.6017   1.0922   10.736   0.7866 -1.134349 1.346016 
1 1 1   15    9    3 o   9.4314   0.8299   85.492   13.449  106.206   28.435   79.524   15.264   10.035   1.4168   8.8281   0.8645 1.206582 1.659751 
1 1 1   15    9    4 o   6.4005   1.0690   47.316   13.708   31.301   22.571   56.675   17.254   5.4120   1.7912   7.3891   1.1675 -1.977059 2.138072 
1 1 1   15    9    5 o   6.9382   0.8074   49.568   10.596   47.255   13.306   53.576   17.517   6.7952   0.9791   7.0811   1.2842 -0.2858257 1.614810 
1 1 1   15    9    6 o   4.5934   0.8095   25.774   9.0904  -6.5050   17.155   38.377   10.719   3.0432   1.3639   6.1436   0.8724 -3.100405 1.619004 
1 1 1   15    9    7 o   5.4428   0.9073   31.812   9.6757   31.315   13.012   32.427   14.470   5.4036   1.2315   5.4820   1.3328 -0.7842350E-01 1.814586 
1 1 1   15    9    8 o   7.8312   0.5867   63.737   8.9449   48.375   12.884   78.032   12.428   6.8822   0.9360   8.7802   0.7078 -1.897977 1.173488 
1 1 1   15    9    9 o   4.4609   0.9650   21.718   9.4157   12.264   17.376   25.648   11.203   4.0207   1.5418   4.9012   1.1608 -0.8805470 1.929927 
1 1 1   15    9   10 o   8.2902   0.6149   68.614   10.103   59.311   13.305   81.282   15.526   7.6382   0.8710   8.9422   0.8681 -1.303990 1.229716 
1 1 1   15    9   11 o   2.7760   0.8892  -9.7610   10.572 -16.4971   13.697   0.1665   16.628   2.2899   1.0899   3.2621   1.4053 -0.9721727 1.778391 
1 1 1   15    9   12 o   4.9941   1.0305   27.081   10.909   25.114   16.596   28.578   14.476   4.8606   1.5300   5.1276   1.3808 -0.2670612 2.060986 
1 1 1   15    9   13 o   3.9733   1.1068   6.6643   14.259   22.934   19.655 -11.4095   20.717   4.7702   1.6698   3.1763   1.4532 1.593928 2.213602 
1 1 1   15    9   14 o   3.3034   0.9660  -0.5380   11.963 -27.2319   20.109   14.084   14.883   2.6685   1.2835   3.9382   1.4439 -1.269627 1.931910 
1 1 1   15    9   15 o   6.1911   1.2012   28.140   13.332   17.393   14.800   74.400   30.706   4.2248   1.4506   8.1574   1.9149 -3.932569 2.402316 
1 1 1   15    9   16 o   4.9902   1.2217   25.923   14.908   29.852   21.408   22.223   20.771   5.2438   1.7448   4.7366   1.7105 0.5071731 2.443403 
1 1 1   15    9   17 o   6.0240   1.1616   40.252   14.375   40.295   20.654   40.210   20.019   6.0249   1.6607   6.0231   1.6246 0.1833916E-02 2.323155 
1 1 1   15    9   18 o   4.6768   1.1996   23.577   15.067   12.048   23.435   31.700   19.671   4.1633   1.7235   5.1904   1.6692 -1.027144 2.399272 
1 1 1   15    9   19 o   4.1176   1.1932   17.064   14.479   20.789   27.594   15.649   17.009   4.3852   1.8466   3.8500   1.5118 0.5352023 2.386490 
1 1 1   15    9   20 o   5.9450   1.3131   46.074   17.457   40.756   25.478   50.779   23.966   5.6064   1.9036   6.2836   1.8091 -0.6771793 2.626115 
1 1 1   15    9   21 o   5.8474   1.6231   54.108   27.302   50.199   50.668   55.707   32.409   5.6288   2.4388   6.0661   2.1425 -0.4372678 3.246253 
1 1 1   15    9   22 o   5.4154   1.4703   41.264   20.276   58.230   40.511   35.593   23.421   5.7740   2.3117   5.0567   1.8175 0.7173581 2.940668 
1 1 1   15   10    1 o   3.9113   1.0640   11.356   10.284   13.300   21.545   10.782   11.704   4.3125   1.6989   3.5102   1.2814 0.8023753 2.127986 
1 1 1   15   10    2 o   3.8216   0.8136   12.429   7.6908   0.9677   10.335   26.653   11.513   2.6621   1.1260   4.9811   1.1748 -2.318977 1.627256 
1 1 1   15   10    3 o   4.5138   0.9316   20.026   8.8207   14.644   11.084   29.321   14.566   3.8204   1.2548   5.2072   1.3774 -1.386757 1.863244 
1 1 1   15   10    4 f   4.7190   0.9153   23.807   8.8379   23.849   11.662   23.750   13.546   4.7188   1.2249   4.7193   1.3605 -0.4572868E-03 1.830682 
1 1 1   15   10    5 o   7.0211   0.7844   47.895   10.650   40.531   13.162   61.859   18.123   6.2918   1.0460   7.7505   1.1692 -1.458642 1.568758 
1 1 1   15   10    6 o   7.5024   0.7714   63.308   10.159   45.741   17.022   73.028   12.661   6.5149   1.3507   8.4900   0.7456 -1.975136 1.542866 
1 1 1   15   10    7 o   11.524   0.5086  134.643   11.683  137.314   15.981  131.579   17.121   11.653   0.6857   11.394   0.7513 0.2586145 1.017190 
1 1 1   15   10    8 o   3.5245   0.9252   9.5641   9.0069   15.066   12.277   3.1513   13.254   3.9235   1.3215   3.1254   1.2952 0.7980423 1.850322 
1 1 1   15   10    9 f   8.0136   0.6526   65.681   10.395   62.871   15.383   68.041   14.101   7.8457   0.9803   8.1814   0.8618 -0.3357129 1.305256 
1 1 1   15   10   10 o   4.8866   1.0691   22.564   12.912   4.8804   17.689   42.728   18.890   3.5783   1.4906   6.1948   1.5330 -2.616492 2.138213 
1 1 1   15   10   11 o   6.0245   1.6771   40.087   20.951   40.087   20.951   0.0000   0.0000   6.0245   1.6771  ?   ?       ?      ? 
1 1 1   15   10   12 o   4.9245   1.1569   26.591   13.027   16.500   25.038   30.336   15.254   4.6110   1.8267   5.2381   1.4203 -0.6271057 2.313892 
1 1 1   15   10   13 o   4.0444   1.7419   1.4764   25.539   1.4764   25.539   0.0000   0.0000   4.0444   1.7419  ?   ?       ?      ? 
1 1 1   15   10   14 o   4.5592   1.1458   20.319   12.828   22.491   20.894   19.005   16.252   4.7636   1.7162   4.3548   1.5187 0.4087105 2.291691 
1 1 1   15   10   15 o   6.9372   1.0878   51.746   14.590   46.395   19.220   59.022   22.414   6.5230   1.5041   7.3515   1.5720 -0.8285694 2.175639 
1 1 1   15   10   16 o   4.8867   1.3583   15.317   17.056   36.517   35.033   8.7308   19.526   5.8818   2.2043   3.8917   1.5879 1.990089 2.716663 
1 1 1   15   10   17 o   5.5473   1.0514   37.302   12.888   19.459   18.522   54.053   17.945   4.2676   1.6021   6.8270   1.3620 -2.559400 2.102819 
1 1 1   15   10   18 o   5.3104   1.1280   34.790   14.133   50.561   19.489   17.297   20.525   6.4442   1.5342   4.1766   1.6541 2.267647 2.256046 
1 1 1   15   10   19 f   5.6000   1.3680   38.521   17.893   42.200   31.405   36.753   21.773   5.7330   2.0982   5.4670   1.7559 0.2659578 2.735967 
1 1 1   15   10   20 o   3.9363   0.9694   7.0490   12.358   38.709   17.879 -21.9182   17.102   5.4890   1.5568   2.3835   1.1555 3.105458 1.938785 
1 1 1   15   10   21 f   3.7352   1.1071   4.9795   15.471 -17.0147   21.867   27.023   21.892   2.8787   1.3721   4.5918   1.7378 -1.713056 2.214167 
1 1 1   15   10   22 o   3.4145   1.1035  -4.6830   16.809  -9.7326   22.909   1.2051   24.738   3.1901   1.4837   3.6389   1.6338 -0.4488382 2.206951 
1 1 1   15   11    0 o   5.8490   1.2608   49.027   13.454   58.042   16.364   30.218   23.636   7.2795   1.2292   4.4184   2.2017 -0.000000 0.000000 
1 1 1   15   11    1 o   8.4680   0.6191   72.963   10.461   67.004   14.722   79.040   14.868   8.1134   0.9073   8.8227   0.8426 -0.7092991 1.238189 
1 1 1   15   11    2 o   4.6779   0.9501   23.179   9.2710   24.126   14.334   22.497   12.156   4.7638   1.4071   4.5919   1.2772 0.1718798 1.900289 
1 1 1   15   11    3 o   7.1947   0.7759   57.828   9.8886   90.285   14.086   26.292   13.885   9.4432   0.7458   4.9461   1.3609 4.497100 1.551876 
1 1 1   15   11    4 o   3.3556   0.9573   6.4898   9.6648   12.197   10.677 -19.4000   22.741   3.5735   1.2318   3.1378   1.4656 0.4357226 1.914525 
1 1 1   15   11    5 o   7.2809   0.7382   54.626   10.331   53.591   17.048   55.226   12.987   7.1994   1.1840   7.3624   0.8820 -0.1630344 1.476368 
1 1 1   15   11    6 o   4.8507   1.0559   24.861   11.373   29.066   15.678   20.192   16.521   5.1926   1.4527   4.5088   1.5329 0.6838608 2.111861 
1 1 1   15   11    7 o   6.1689   0.7914   40.683   9.3434   50.392   12.908   29.999   13.542   7.0441   0.9162   5.2937   1.2907 1.750417 1.582829 
1 1 1   15   11    8 o   4.6802   1.0492   21.281   12.438   3.4484   18.152   37.062   17.076   3.5570   1.4977   5.8035   1.4697 -2.246495 2.098354 
1 1 1   15   11    9 o   4.2916   1.1154   17.394   10.819   3.3000   28.082   19.850   11.724   4.2696   1.8325   4.3135   1.2721 -0.4394484E-01 2.230793 
1 1 1   15   11   10 o   7.3630   1.0934   50.680   14.308   39.090   16.618   83.900   28.134   5.9905   1.4104   8.7355   1.6712 -2.744974 2.186843 
1 1 1   15   11   11 o   4.4716   1.0932   19.492   11.919   26.752   18.265   14.109   15.729   4.9670   1.6096   3.9762   1.4796 0.9908154 2.186326 
1 1 1   15   11   12 o   5.3205   1.2481   29.925   17.463   44.773   20.812  -5.4000   32.101   6.3709   1.6275   4.2701   1.8926 2.100797 2.496142 
1 1 1   15   11   13 f   3.8776   1.1023   5.2005   12.795  -3.1289   15.628   22.133   22.282   2.9904   1.3232   4.7649   1.7634 -1.774478 2.204648 
1 1 1   15   11   14 o   4.2633   1.2166   11.032   14.602   5.2168   29.215   12.968   16.859   4.4876   1.8954   4.0391   1.5259 0.4484553 2.433266 
1 1 1   15   11   15 o   4.6878   1.1890   23.526   13.748   7.5791   29.210   28.063   15.581   4.3770   1.8735   4.9987   1.4644 -0.6217113 2.377922 
1 1 1   15   11   16 o   4.7613   1.9472   15.700   29.449   0.0000   0.0000   15.700   29.449  ?   ?    4.7613   1.9472      ?      ? 
1 1 1   15   11   17 f   3.7897   1.1031   9.0427   13.568   13.073   19.059   4.9014   19.319   3.9878   1.5893   3.5916   1.5301 0.3962057 2.206196 
1 1 1   15   11   18 o   3.1597   1.0497 -12.3791   16.868 -16.6062   23.174  -7.6165   24.598   2.9966   1.4238   3.3228   1.5427 -0.3261793 2.099312 
1 1 1   15   11   19 o   6.2305   1.3944   53.751   19.729   59.085   24.217   43.223   34.021   6.8085   1.7641   5.6525   2.1598 1.156005 2.788732 
1 1 1   15   11   20 o   5.1543   1.3000   35.379   19.710   53.835   24.556   1.9588   33.044   6.2834   1.8377   4.0252   1.8392 2.258239 2.599925 
1 1 1   15   11   21 o   6.2773   2.1138   62.721   31.415   62.721   31.415   0.0000   0.0000   6.2773   2.1138  ?   ?       ?      ? 
1 1 1   15   12    0 o   3.3239   1.8685   15.749   18.826   0.0000   0.0000   15.749   18.826   3.3239   1.8685   3.3239   1.8685 -0.000000 0.000000 
1 1 1   15   12    1 o   9.7009   0.7171   96.708   13.866  105.001   19.517   88.257   19.704   10.134   0.9630   9.2683   1.0630 0.8652573 1.434300 
1 1 1   15   12    2 o   7.5457   0.8981   63.762   12.447   30.841   17.557   97.026   17.648   5.3361   1.5519   9.7553   0.9045 -4.419127 1.796281 
1 1 1   15   12    3 o   6.8727   0.9095   53.999   11.392   63.436   14.279   37.476   18.895   7.8909   0.9048   5.8546   1.5779 2.036263 1.818931 
1 1 1   15   12    4 o   10.135   0.8392  106.078   16.256  104.600   27.191  106.900   20.279   10.035   1.3548   10.234   0.9908 -0.1987076 1.678390 
1 1 1   15   12    5 o   5.6469   1.1391   30.245   12.889   48.300   23.260   22.245   15.483   6.6452   1.7324   4.6485   1.4794 1.996715 2.278115 
1 1 1   15   12    6 o   4.4463   0.9987   20.617   9.8801   17.797   16.192   22.289   12.471   4.3184   1.5153   4.5741   1.3012 -0.2556310 1.997349 
1 1 1   15   12    7 o   4.4964   1.5855   20.536   17.741   0.0000   0.0000   20.536   17.741  ?   ?    4.4964   1.5855      ?      ? 
1 1 1   15   12    8 o   7.9910   0.7599   63.919   11.804   58.782   14.796   72.913   19.577   7.5801   0.9760   8.4020   1.1650 -0.8219433 1.519805 
1 1 1   15   12    9 o   9.5373   0.6598   93.189   12.545   92.507   18.446   93.776   17.112   9.4955   0.9713   9.5791   0.8932 -0.8364391E-01 1.319554 
1 1 1   15   12   10 o   7.5614   0.7817   62.634   10.992   73.738   14.585   48.032   16.725   8.4812   0.8598   6.6416   1.3057 1.839662 1.563343 
1 1 1   15   12   11 f   8.8858   0.7384   81.123   13.110   82.948   18.297   79.198   18.794   8.9945   1.0171   8.7771   1.0706 0.2173347 1.476763 
1 1 1   15   12   12 o   6.9483   1.0048   54.910   13.821   78.653   19.396   30.419   19.700   8.6646   1.1193   5.2321   1.6692 3.432512 2.009697 
1 1 1   15   12   13 o   6.3902   0.9799   34.503   13.450   83.783   22.992   8.8663   16.584   9.0155   1.2752   3.7649   1.4882 5.250609 1.959768 
1 1 1   15   12   14 o   4.6167   1.1680   21.037   14.349   30.302   19.010   8.7671   21.876   5.2059   1.6373   4.0275   1.6660 1.178381 2.335912 
1 1 1   15   12   15 o   6.5258   1.1358   47.607   14.240   49.065   17.534   44.782   24.406   6.7334   1.3491   6.3182   1.8275 0.4151554 2.271520 
1 1 1   15   12   16 o   7.6556   0.9397   63.769   13.780   46.406   18.107   87.663   21.242   6.3160   1.4623   8.9952   1.1807 -2.679218 1.879472 
1 1 1   15   12   17 o   4.6074   1.4527   17.143   27.810  -0.1969   40.874   32.088   37.947   4.2183   1.9685   4.9964   2.1370 -0.7781124 2.905438 
1 1 1   15   12   18 o   6.3549   1.3557   49.079   18.544   68.100   29.805   37.065   23.687   7.2313   1.9956   5.4786   1.8356 1.752729 2.711392 
1 1 1   15   12   19 o   5.5415   1.1821   42.944   17.759   3.3808   28.915   66.908   22.504   3.8455   1.7428   7.2374   1.5974 -3.391944 2.364121 
1 1 1   15   12   20 f   4.8708   1.1087   29.423   14.063   8.5436   20.197   49.072   19.593   3.6036   1.5506   6.1381   1.5850 -2.534479 2.217342 
1 1 1   15   12   21 o   3.7716   1.1737   2.0391   18.847   19.218   20.888 -73.2316   43.723   4.2373   1.6717   3.3060   1.6479 0.9312615 2.347363 
1 1 1   15   13    0 o   5.6846   1.5806   39.508   15.545   39.508   15.545   0.0000   0.0000   5.6846   1.5806   5.6846   1.5806 -0.000000 0.000000 
1 1 1   15   13    1 o   9.5166   0.7246   92.317   13.781   87.596   19.342   97.184   19.639   9.2661   1.0437   9.7671   1.0054 -0.5009480 1.449167 
1 1 1   15   13    2 o   7.4411   0.8875   70.282   11.420   97.816   14.568   26.397   18.392   9.8390   0.7403   5.0432   1.6132 4.795780 1.774994 
1 1 1   15   13    3 o   6.9338   1.0066   55.177   11.335   43.200   24.340   58.494   12.809   6.2759   1.8279   7.5917   0.8436 -1.315807 2.013152 
1 1 1   15   13    4 o   13.442   0.5926  186.837   15.566  172.535   24.204  196.924   20.327   12.964   0.9335   13.920   0.7301 -0.9560986 1.185102 
1 1 1   15   13    5 o   13.251   0.6939  182.410   18.011  179.271   28.322  184.541   23.339   13.106   1.0805   13.396   0.8711 -0.2895584 1.387883 
1 1 1   15   13    6 o   11.783   0.6300  140.829   14.607  146.168   22.979  137.208   18.921   11.950   0.9615   11.616   0.8145 0.3342619 1.260063 
1 1 1   15   13    7 o   11.652   0.5857  138.544   13.600  147.287   18.893  129.141   19.592   12.045   0.7843   11.260   0.8700 0.7857151 1.171320 
1 1 1   15   13    8 o   8.0665   0.7027   67.342   11.224   65.935   17.006   68.428   14.940   7.9724   1.0666   8.1606   0.9154 -0.1881323 1.405498 
1 1 1   15   13    9 o   4.1322   1.0479   14.508   10.935   22.973   17.546   9.1322   13.983   4.7156   1.5798   3.5487   1.3771 1.166960 2.095736 
1 1 1   15   13   10 o   7.2623   0.9726   57.843   13.304   50.550   21.433   62.414   16.968   6.7501   1.6102   7.7745   1.0913 -1.024436 1.945112 
1 1 1   15   13   11 f   3.8107   1.0431   11.201   11.515   15.762   15.311   5.2633   17.471   4.0623   1.4683   3.5591   1.4819 0.5031919 2.086139 
1 1 1   15   13   12 f   5.2399   1.3009   24.687   16.557   17.830   20.881   36.300   27.174   4.5770   1.7044   5.9028   1.9659 -1.325850 2.601890 
1 1 1   15   13   13 o   4.7628   1.1959   20.618   17.282 -25.0996   31.963   39.505   20.544   3.6439   1.7133   5.8818   1.6690 -2.237920 2.391889 
1 1 1   15   13   14 o   5.9148   1.1403   38.760   13.922   42.848   19.342   34.366   20.054   6.2310   1.5566   5.5987   1.6669 0.6322942 2.280677 
1 1 1   15   13   15 o   4.6468   1.2654   23.804   15.870   27.717   17.951   9.8000   33.956   4.8336   1.5973   4.4599   1.9631 0.3737435 2.530778 
1 1 1   15   13   16 o   4.2240   1.2491   14.363   16.226   11.073   19.195   22.600   30.375   3.7739   1.5608   4.6741   1.9507 -0.9001505 2.498296 
1 1 1   15   13   17 o   4.3793   1.2468   17.748   16.475   20.141   20.411   13.276   27.905   4.3986   1.6748   4.3600   1.8476 0.3860283E-01 2.493684 
1 1 1   15   13   18 o   3.2038   1.4499  -2.3403   19.934  -2.3403   19.934   0.0000   0.0000   3.2038   1.4499  ?   ?       ?      ? 
1 1 1   15   13   19 o   3.5810   1.1787  -7.4775   20.604   1.1970   26.178 -21.6000   33.402   3.6741   1.6623   3.4879   1.6715 0.1861384 2.357315 
1 1 1   15   13   20 o   6.6128   1.0810   57.933   16.650   94.161   22.997   18.022   24.138   9.0186   1.2750   4.2071   1.7460 4.811548 2.161928 
1 1 1   15   14    0 o   4.9257   1.3836   37.089   15.549   50.494   20.123   17.225   24.496   6.3129   1.8361   3.5385   2.0704 -0.000000 0.000000 
1 1 1   15   14    1 o   8.6769   0.6512   78.397   11.017   98.918   15.683   58.404   15.480   9.8427   0.7967   7.5111   1.0304 2.331549 1.302490 
1 1 1   15   14    2 o   8.2343   1.0756   80.070   13.858   85.158   15.688   62.000   29.565   9.1310   0.8591   7.3377   1.9722 1.793305 2.151179 
1 1 1   15   14    3 o   4.3366   1.0394   10.923   13.592 -18.2095   19.869   36.545   18.634   2.9026   1.3603   5.7705   1.5719 -2.867932 2.078814 
1 1 1   15   14    4 o   5.6709   1.1307   36.963   13.096   24.300   24.855   41.830   15.409   5.0973   1.8664   6.2445   1.2769 -1.147188 2.261408 
1 1 1   15   14    5 o   6.7032   0.9449   50.554   11.705   56.449   14.505   39.548   19.820   7.4219   0.9772   5.9845   1.6175 1.437467 1.889721 
1 1 1   15   14    6 o   3.2960   1.0639  -9.5274   15.008  -5.5121   18.403 -17.5000   25.932   3.1698   1.4172   3.4222   1.5871 -0.2524052 2.127766 
1 1 1   15   14    7 f   12.548   0.6088  161.420   15.130  159.493   22.967  162.898   20.111   12.460   0.9216   12.635   0.7958 -0.1749868 1.217653 
1 1 1   15   14    8 o   10.653   0.5340  114.465   11.349  125.220   16.684  105.204   15.483   11.117   0.7504   10.188   0.7598 0.9288321 1.067922 
1 1 1   15   14    9 o   7.4799   0.8420   59.865   11.875   61.355   15.159   57.498   19.104   7.7058   0.9836   7.2540   1.3669 0.4517803 1.684043 
1 1 1   15   14   10 o   6.6404   0.9884   50.460   12.218   56.262   14.995   38.997   21.078   7.3830   1.0155   5.8978   1.6962 1.485192 1.976896 
1 1 1   15   14   11 o   5.5641   1.0135   35.424   12.548   12.137   20.972   48.407   15.660   4.2569   1.6764   6.8713   1.1395 -2.614403 2.027049 
1 1 1   15   14   12 f   5.5166   1.2426   34.511   15.313   35.064   23.726   34.116   20.047   5.5568   1.8363   5.4764   1.6747 0.8042240E-01 2.485287 
1 1 1   15   14   13 o   6.4260   1.2305   41.098   15.205   62.300   28.173   32.383   18.062   7.4105   1.8938   5.4416   1.5716 1.968884 2.460974 
1 1 1   15   14   14 o   5.5106   1.3747   28.662   23.911   74.905   33.054 -22.1000   34.631   7.3524   2.1268   3.6689   1.7424 3.683465 2.749452 
1 1 1   15   14   15 o   7.2443   1.3139   70.213   19.517   55.038   29.535   81.977   26.004   6.3175   2.0468   8.1711   1.6481 -1.853586 2.627818 
1 1 1   15   14   16 o   6.4234   1.3375   55.966   19.997   31.100   30.258   75.248   26.644   5.1100   2.0132   7.7368   1.7614 -2.626751 2.675024 
1 1 1   15   14   17 o   4.5224   1.1570   22.217   14.404   8.0847   20.329   36.465   20.413   3.6950   1.5718   5.3499   1.6983 -1.654914 2.314021 
1 1 1   15   14   18 o   4.0715   1.2193   13.920   17.137   18.173   21.485   6.4821   28.411   4.1759   1.6794   3.9671   1.7681 0.2088437 2.438595 
1 1 1   15   14   19 o   5.9247   1.2223   48.286   15.480   55.331   22.331   41.769   21.477   6.3698   1.7149   5.4795   1.7423 0.8902941 2.444648 
1 1 1   15   15    0 o   4.0387   1.4110   21.129   16.363   0.4000   23.175   41.734   23.105   2.7422   1.7783   5.3352   2.1912 -0.000000 0.000000 
1 1 1   15   15    1 o   7.3421   0.6531   55.893   9.3843   58.994   12.296   51.568   14.522   7.6096   0.8080   7.0745   1.0264 0.5350332 1.306237 
1 1 1   15   15    2 o   4.9488   1.0012   26.636   10.658   19.393   15.222   33.601   14.927   4.3595   1.4714   5.5382   1.3580 -1.178670 2.002340 
1 1 1   15   15    3 o   5.1389   1.2706   26.086   17.536   41.700   23.279   5.6000   26.665   6.0509   1.7946   4.2269   1.7992 1.823922 2.541203 
1 1 1   15   15    4 o   6.6701   1.1181   45.916   13.551   61.300   25.774   40.038   15.931   7.3079   1.7799   6.0324   1.3537 1.275534 2.236238 
1 1 1   15   15    5 o   12.009   0.5839  147.218   13.978  159.427   19.673  134.772   19.864   12.523   0.7855   11.494   0.8641 1.028644 1.167718 
1 1 1   15   15    6 o   6.5104   1.1762   44.379   14.017   51.971   27.386   41.685   16.316   6.8081   1.9253   6.2127   1.3516 0.5953522 2.352346 
1 1 1   15   15    7 o   15.317   0.5317  238.114   15.945  235.025   20.498  242.848   25.374   15.219   0.6734   15.415   0.8230 -0.1959467 1.063449 
1 1 1   15   15    8 o   5.2374   1.1041   29.889   11.931   32.391   20.798   28.661   14.565   5.3874   1.7147   5.0873   1.3914 0.3000340 2.208188 
1 1 1   15   15    9 o   10.097   0.9096   87.948   14.739  137.309   35.864   77.917   16.168   11.441   1.5673   8.7529   0.9235 2.688198 1.819192 
1 1 1   15   15   10 o   4.9601   1.1702   23.507   12.740   19.891   15.210   32.006   23.319   4.4228   1.4707   5.4973   1.8207 -1.074474 2.340479 
1 1 1   15   15   11 f   5.3679   1.2317   34.036   15.352   40.246   18.163   18.500   28.729   5.9413   1.5218   4.7946   1.9371 1.146682 2.463408 
1 1 1   15   15   12 o   3.5423   1.4848   3.8951   17.709   3.8951   17.709   0.0000   0.0000   3.5423   1.4848  ?   ?       ?      ? 
1 1 1   15   15   13 o   7.2592   1.4102   63.174   20.675   45.736   25.491   96.700   35.344   5.9736   1.8980   8.5447   2.0863 -2.571064 2.820447 
1 1 1   15   15   14 o   5.7689   1.3304   42.310   16.624   47.800   30.987   40.091   19.699   5.8768   2.0929   5.6610   1.6432 0.2158484 2.660857 
1 1 1   15   15   15 o   4.9002   1.2985   29.509   17.278   11.700   35.073   35.216   19.855   4.4933   1.9856   5.3071   1.6739 -0.8137970 2.596998 
1 1 1   15   15   16 o   4.3984   1.2537   19.234   17.208   25.587   21.040   6.4000   29.905   4.6691   1.7161   4.1277   1.8282 0.5414481 2.507455 
1 1 1   15   15   17 o   5.1213   1.3961   34.076   23.419  -6.5000   40.143   55.012   28.835   4.0939   1.9234   6.1488   2.0240 -2.054950 2.792133 
1 1 1   15   15   18 o   5.8882   1.1309   36.242   17.684   95.879   27.724  -4.6628   22.961   8.5150   1.6876   3.2614   1.5058 5.253629 2.261729 
1 1 1   15   16    0 o   10.081   1.4890  110.400   28.097  110.400   28.097   0.0000   0.0000   10.081   1.4890   10.081   1.4890 -0.000000 0.000000 
1 1 1   15   16    1 o   4.8553   1.1362   24.580   12.931   17.619   21.106   28.763   16.360   4.5462   1.7095   5.1644   1.4970 -0.6181459 2.272328 
1 1 1   15   16    2 o   11.557   0.6398  134.422   14.581  126.438   18.873  146.245   22.965   11.151   0.8463   11.964   0.9598 -0.8131533 1.279588 
1 1 1   15   16    3 o   6.3948   0.8751   42.474   10.903   32.264   14.538   55.596   16.482   5.4514   1.3424   7.3382   1.1230 -1.886788 1.750165 
1 1 1   15   16    4 o   8.1934   0.9755   75.538   14.836   89.238   19.473   56.585   22.905   9.2868   1.0484   7.0999   1.6452 2.186872 1.950915 
1 1 1   15   16    5 o   4.8994   1.0637   26.424   11.611   20.605   16.959   31.558   15.929   4.4781   1.5520   5.3206   1.4551 -0.8425717 2.127400 
1 1 1   15   16    6 o   10.313   0.7640  106.859   14.014  119.100   27.448  102.543   16.298   10.613   1.2931   10.013   0.8138 0.5997992 1.527933 
1 1 1   15   16    7 o   9.8361   0.7521   98.167   14.629  104.043   22.702   93.994   19.130   10.072   1.1269   9.5998   0.9964 0.4726677 1.504238 
1 1 1   15   16    8 f   13.482   0.5430  183.810   14.617  188.425   21.383  179.762   20.027   13.637   0.7840   13.327   0.7514 0.3100615 1.085943 
1 1 1   15   16    9 o   7.7705   0.9059   66.114   13.332   85.664   18.976   47.058   18.734   9.0640   1.0468   6.4770   1.4787 2.586996 1.811753 
1 1 1   15   16   10 o   5.5578   1.0613   33.979   14.429   2.8259   21.905   57.856   19.177   3.8131   1.6270   7.3024   1.3632 -3.489335 2.122633 
1 1 1   15   16   11 o   4.8248   1.3567   17.218   19.237   34.800   31.825   7.0958   24.148   5.5981   2.1004   4.0515   1.7179 1.546628 2.713399 
1 1 1   15   16   13 o   4.1427   1.1434   14.509   16.887 -51.9000   36.722   32.320   19.018   3.2268   1.5908   5.0586   1.6427 -1.831792 2.286744 
1 1 1   15   16   14 o   3.7179   1.2248 -11.4565   19.693 -17.0305   23.272   2.6000   36.956   3.0783   1.4518   4.3576   1.9730 -1.279310 2.449578 
1 1 1   15   16   15 o   5.8084   1.9373   45.136   26.384   0.0000   0.0000   45.136   26.384  ?   ?    5.8084   1.9373      ?      ? 
1 1 1   15   16   16 f   5.1863   1.2047   39.149   16.871  -7.2000   38.495   50.167   18.769   4.0147   1.8853   6.3580   1.5002 -2.343365 2.409375 
1 1 1   15   16   17 o   5.6136   1.5927   53.934   27.241   53.700   37.314   54.200   39.860   5.6296   2.2300   5.5976   2.2746 0.3193903E-01 3.185432 
1 1 1   15   16   18 o   5.9820   1.3963   52.937   20.825   32.056   35.309   64.075   25.788   5.0513   2.1053   6.9128   1.8347 -1.861472 2.792551 
1 1 1   15   17    0 o   2.5584   1.1344   4.1601   12.279 -11.3000   23.361   10.062   14.434   2.3642   1.6101   2.7526   1.5985 -0.000000 0.000000 
1 1 1   15   17    1 o   6.2397   1.1274   47.195   15.648   18.013   26.199   63.379   19.510   4.7323   1.8705   7.7472   1.2592 -3.014914 2.254853 
1 1 1   15   17    2 o   9.0311   0.8262   73.015   12.821  111.100   28.085   62.989   14.410   10.232   1.3724   7.8297   0.9202 2.402643 1.652307 
1 1 1   15   17    3 o   11.808   0.6072  144.105   13.860  133.641   22.213  150.777   17.737   11.420   0.9725   12.195   0.7272 -0.7750559 1.214345 
1 1 1   15   17    4 f   6.4816   1.1387   47.999   14.774   32.000   25.976   55.649   17.962   5.6111   1.9220   7.3521   1.2216 -1.740909 2.277365 
1 1 1   15   17    5 o   11.622   0.6186  137.411   14.306  121.002   20.149  154.092   20.315   10.911   0.9234   12.333   0.8236 -1.422195 1.237294 
1 1 1   15   17    6 f   5.4672   1.3939   28.135   19.557   19.292   25.836   40.000   29.929   4.8520   1.8749   6.0823   2.0632 -1.230314 2.787834 
1 1 1   15   17    7 o   3.0532   0.9762  -8.7014   12.892 -16.2981   17.674  -0.0622   18.848   2.7039   1.2722   3.4026   1.4809 -0.6987860 1.952302 
1 1 1   15   17    8 o   3.8388   1.7342  -8.8587   28.365  -8.8587   28.365   0.0000   0.0000   3.8388   1.7342  ?   ?       ?      ? 
1 1 1   15   17    9 o   4.9949   1.1187   26.968   12.550   28.698   17.158   24.978   18.405   5.1233   1.5456   4.8664   1.6178 0.2569289 2.237402 
1 1 1   15   17   10 o   4.4461   1.2895   18.800   17.947   21.531   21.955   13.300   31.160   4.4691   1.7280   4.4232   1.9145 0.4590130E-01 2.578998 
1 1 1   15   17   11 o   5.2544   1.2379   34.335   15.107   39.115   17.212   18.300   31.525   5.7741   1.4828   4.7346   1.9826 1.039531 2.475759 
1 1 1   15   17   12 o   7.5391   1.2501   77.648   18.690   89.107   25.387   64.086   27.618   8.4148   1.5661   6.6635   1.9489 1.751364 2.500150 
1 1 1   15   17   13 o   4.4140   1.1425   18.393   15.202  -7.1051   24.224   34.960   19.526   3.4520   1.5763   5.3760   1.6543 -1.923982 2.285034 
1 1 1   15   17   14 o   4.6792   1.3826   20.417   20.389   12.689   24.783   36.600   35.866   4.0860   1.7367   5.2724   2.1518 -1.186412 2.765207 
1 1 1   15   17   15 o   6.2091   1.5390   43.163   23.997  111.226   43.873   14.108   28.665   8.1856   2.4720   4.2325   1.8341 3.953087 3.078089 
1 1 1   15   17   16 o   5.0908   1.2060   33.250   15.097   19.193   20.029   51.747   22.975   4.1002   1.6308   6.0813   1.7772 -1.981183 2.412031 
1 1 1   15   17   17 o   5.1984   1.1584   35.377   15.044   49.899   19.613   14.619   23.448   6.3094   1.5625   4.0873   1.7106 2.222149 2.316755 
1 1 1   15   18    0 o   7.8987   1.4642   79.170   20.148   96.700   27.724   59.550   29.330   9.3010   1.6436   6.4965   2.4238 -0.000000 0.000000 
1 1 1   15   18    1 o   3.0005   0.9847 -13.8469   13.713 -20.8000   23.054 -10.0398   17.059   3.1165   1.4621   2.8844   1.3193 0.2320824 1.969333 
1 1 1   15   18    2 o   5.0478   0.9882   26.784   11.870   5.9066   17.211   45.722   16.392   3.6007   1.4824   6.4950   1.3071 -2.894322 1.976412 
1 1 1   15   18    3 o   5.7063   1.2420   36.391   13.927   37.383   15.601   32.500   30.901   5.8161   1.3647   5.5965   2.0755 0.2195206 2.483986 
1 1 1   15   18    4 o   11.526   0.8925  157.298   17.569  106.300   31.216  180.940   21.255   9.7846   1.5952   13.268   0.8010 -3.483573 1.784988 
1 1 1   15   18    5 o   8.3046   0.9947   76.714   15.618   83.159   20.385   67.553   24.302   8.8940   1.1460   7.7152   1.6262 1.178740 1.989440 
1 1 1   15   18    6 o   12.179   1.0598  163.257   21.594  145.282   43.411  169.167   24.892   11.514   1.8851   12.845   0.9690 -1.330738 2.119568 
1 1 1   15   18    7 o   9.4170   0.8302   91.222   15.376  118.141   23.621   71.429   20.255   10.619   1.1122   8.2147   1.2328 2.404727 1.660379 
1 1 1   15   18    8 o   5.2780   1.1156   35.389   14.536   51.207   18.633   10.798   23.233   6.5605   1.4579   3.9955   1.6890 2.564932 2.231235 
1 1 1   15   18    9 f   5.5333   1.2107   34.107   16.337   12.822   22.513   57.784   23.745   4.1527   1.7009   6.9139   1.7233 -2.761230 2.421354 
1 1 1   15   18   10 o   4.9755   1.4955   28.610   25.932   28.500   38.560   28.700   35.038   4.9988   2.1465   4.9523   2.0828 0.4652166E-01 2.990908 
1 1 1   15   18   11 o   3.8384   1.2081   0.4553   19.807 -22.5000   30.350   17.485   26.140   3.3552   1.6040   4.3216   1.8071 -0.9663455 2.416291 
1 1 1   15   18   12 o   5.1117   1.5199   21.280   26.979   1.4764   36.251   45.868   40.392   4.3365   1.9596   5.8869   2.3239 -1.550316 3.039839 
1 1 1   15   18   13 o   4.2904   1.1961   18.489   15.521   6.9080   20.693   33.387   23.469   3.5926   1.5576   4.9882   1.8156 -1.395621 2.392135 
1 1 1   15   18   14 f   4.4841   1.2731   22.827   17.516   26.652   24.399   18.759   25.163   4.6629   1.8164   4.3054   1.7844 0.3574777 2.546220 
1 1 1   15   18   15 o   4.2318   1.1852   17.845   15.904   36.375   23.255   1.5645   21.798   5.0689   1.8122   3.3947   1.5281 1.674197 2.370489 
1 1 1   15   18   16 o   5.3496   1.3613   39.081   19.331   48.675   25.556   26.247   29.556   5.9444   1.9016   4.7547   1.9484 1.189721 2.722559 
1 1 1   15   19    0 o   10.822   1.2929  129.432   25.211  108.900   33.730  155.420   37.947   9.7153   1.9590   11.930   1.6879 -0.000000 0.000000 
1 1 1   15   19    1 o   5.2517   1.1464   28.264   15.856  -4.0356   25.271   49.234   20.363   3.8198   1.6868   6.6837   1.5529 -2.863916 2.292790 
1 1 1   15   19    2 o   8.4198   1.2605   74.736   21.644   36.400   28.284  128.900   33.620   5.8360   2.0053   11.004   1.5277 -5.167672 2.520915 
1 1 1   15   19    3 f   4.7736   1.8180   20.400   24.053   20.400   24.053   0.0000   0.0000   4.7736   1.8180  ?   ?       ?      ? 
1 1 1   15   19    4 o   5.5758   1.9737   36.900   27.517   36.900   27.517   0.0000   0.0000   5.5758   1.9737  ?   ?       ?      ? 
1 1 1   15   19    5 o   4.3393   1.8371   14.764   27.551   0.0000   0.0000   14.764   27.551  ?   ?    4.3393   1.8371      ?      ? 
1 1 1   15   19    6 o   4.8662   1.1983   27.091   14.399   30.425   19.222   22.829   21.734   5.0918   1.6514   4.6405   1.7367 0.4512777 2.396537 
1 1 1   15   19    7 f   4.1327   1.8256   4.1000   29.623   0.0000   0.0000   4.1000   29.623  ?   ?    4.1327   1.8256      ?      ? 
1 1 1   15   19    8 o   3.7374   1.1080   4.5526   15.532 -17.9290   22.690   24.379   21.307   2.9539   1.4050   4.5209   1.7136 -1.567097 2.215979 
1 1 1   15   19    9 o   6.9784   0.9305   57.467   12.508   55.449   17.456   59.597   17.932   6.8438   1.3232   7.1129   1.3087 -0.2690291 1.861066 
1 1 1   15   19   10 o   5.5768   1.4215   30.899   16.001   25.745   17.457   57.975   40.011   4.7183   1.5758   6.4352   2.3663 -1.716944 2.842975 
1 1 1   15   19   11 o   4.8729   1.2775   29.852   17.376   37.896   20.738   10.900   31.830   5.4373   1.7101   4.3085   1.8983 1.128747 2.555057 
1 1 1   15   19   12 o   4.1035   1.1523   16.812   14.621   26.828   20.611   6.6652   20.744   4.6165   1.6982   3.5905   1.5581 1.026045 2.304666 
1 1 1   15   19   13 f   5.5096   1.2961   38.345   18.165   16.234   24.072   67.590   27.684   4.1223   1.7297   6.8968   1.9306 -2.774472 2.592139 
1 1 1   15   19   14 o   3.4461   1.0850  -8.7718   15.625 -29.2341   19.906   24.069   25.219   2.4497   1.2004   4.4424   1.8077 -1.992715 2.169942 
1 1 1   15   20    0 o   3.2592   2.0570  10.0000   28.522  10.0000   28.522   0.0000   0.0000   3.2592   2.0570   3.2592   2.0570 -0.000000 0.000000 
1 1 1   15   20    1 o   6.7449   1.3472   55.053   18.049   51.642   21.795   62.500   32.201   6.5728   1.6581   6.9169   2.1237 -0.3441124 2.694355 
1 1 1   15   20    2 o   4.6365   1.2576   17.757   16.225   36.700   26.996   7.0462   20.300   5.5175   1.9547   3.7556   1.5828 1.761941 2.515143 
1 1 1   15   20    3 o   4.5282   1.2309   15.542   16.719   38.388   25.514  -1.6496   22.133   5.5598   1.9048   3.4966   1.5594 2.063187 2.461729 
1 1 1   15   20    4 f   4.8606   1.7981   28.196   23.163   0.0000   0.0000   28.196   23.163  ?   ?    4.8606   1.7981      ?      ? 
1 1 1   15   20    5 o   5.1281   1.1898   32.479   14.305   22.533   18.859   45.956   21.952   4.3684   1.6212   5.8878   1.7419 -1.519376 2.379601 
1 1 1   15   20    6 o   4.5811   1.1171   26.418   13.071   35.439   17.753   15.740   19.316   5.2297   1.5709   3.9325   1.5886 1.297115 2.234137 
1 1 1   15   20    7 o   3.6975   1.1549   1.8289   16.910   10.796   20.315 -18.4000   30.512   3.8699   1.6035   3.5252   1.6626 0.3446238 2.309863 
1 1 1   15   20    8 o   5.6064   1.1570   38.755   18.537 -18.2095   31.877   67.858   22.785   3.6420   1.7120   7.5708   1.5568 -3.928799 2.313981 
1 1 1   15   20    9 o   3.5875   1.0673   8.1491   12.906   8.1929   16.987   8.0894   19.847   3.5079   1.4610   3.6671   1.5563 -0.1591568 2.134578 
1 1 1   15   20   10 o   3.6972   1.1256   6.8425   15.907   18.425   20.740  -9.7059   24.790   4.1258   1.6533   3.2686   1.5279 0.8572459 2.251179 
1 1 1   15   20   11 o   4.0786   1.2659   9.9481   19.972   17.100   28.460   3.0079   28.035   4.3251   1.8503   3.8320   1.7282 0.4930575 2.531842 
1 1 1   15   20   12 o   5.3594   1.3359   33.939   17.680   71.100   31.348   16.607   21.409   6.7186   2.1008   4.0001   1.6509 2.718503 2.671896 
1 1 1   15   20   13 o   3.6967   1.1708   2.8916   17.851   1.9282   25.257   3.8532   25.234   3.6652   1.6478   3.7282   1.6637 -0.6301475E-01 2.341625 
1 1 1   15   21    0 o   4.1080   2.3358   31.900   29.868   31.900   29.868   0.0000   0.0000   4.1080   2.3358   4.1080   2.3358 -0.000000 0.000000 
1 1 1   15   21    1 o   3.7066   1.1983  -7.7583   17.643   20.572   33.461 -18.6673   20.764   4.6195   1.9917   2.7937   1.3331 1.825801 2.396660 
1 1 1   15   21    2 o   5.3322   1.3352   36.983   17.630   39.207   21.644   32.600   30.390   5.5335   1.7479   5.1310   2.0189 0.4025183 2.670413 
1 1 1   15   21    3 o   4.4789   1.2486   10.218   18.190   42.500   27.913 -13.6126   23.982   5.7276   1.9907   3.2302   1.5075 2.497374 2.497123 
1 1 1   15   21    4 o   7.3810   1.3345   64.705   18.063   80.122   35.204   59.196   21.044   7.6781   2.1869   7.0840   1.5300 0.5940471 2.669011 
1 1 1   15   21    5 o   5.2730   1.4181   32.881   21.870   45.967   28.277   13.400   34.502   5.9337   2.0055   4.6124   2.0055 1.321275 2.836171 
1 1 1   15   21    6 o   4.6934   1.3967   18.604   21.585   9.4000   27.032   34.800   35.857   4.0991   1.7787   5.2877   2.1540 -1.188597 2.793471 
1 1 1   15   21    7 o   5.1073   1.8759   35.704   25.137   0.0000   0.0000   35.704   25.137  ?   ?    5.1073   1.8759      ?      ? 
1 1 1   15   21    8 o   5.2667   1.2551   36.126   16.336   22.588   22.462   51.325   23.800   4.4069   1.7351   6.1265   1.8141 -1.719543 2.510282 
1 1 1   15   21    9 o   5.8289   1.2218   47.077   15.564   36.599   26.639   52.508   19.177   5.1625   1.9246   6.4954   1.5056 -1.332825 2.443562 
1 1 1   15   21   10 o   4.8006   1.1722   25.035   15.391   3.5332   20.292   54.160   23.616   3.3923   1.5041   6.2090   1.7982 -2.816648 2.344332 
1 1 1   15   21   11 o   5.2634   1.1736   33.347   17.138   64.885   23.812  -0.5434   24.684   6.9997   1.7145   3.5270   1.6030 3.472780 2.347161 
1 1 1   15   22    0 o   4.8250   1.6369   39.863   22.853   6.4000   33.874   67.818   30.961   3.1901   2.0974   6.4599   2.5137 -0.000000 0.000000 
1 1 1   15   22    1 o   5.6714   1.3526   38.537   19.151   74.000   31.135   16.955   24.289   7.1385   2.0639   4.2042   1.7486 2.934274 2.705106 
1 1 1   15   22    2 o   7.8502   1.1836   64.349   17.577   38.979   20.578  132.800   33.802   5.4184   1.7034   10.282   1.6438 -4.863597 2.367193 
1 1 1   15   22    3 o   3.1343   1.4232  -2.7116   19.400  -2.7116   19.400   0.0000   0.0000   3.1343   1.4232  ?   ?       ?      ? 
1 1 1   15   22    4 o   5.0518   1.3702   25.910   17.811   12.736   20.742   62.900   34.757   3.8499   1.6098   6.2537   2.2177 -2.403776 2.740367 
1 1 1   15   22    5 o   7.7581   1.0824   76.401   16.359   46.874   23.336  104.931   22.939   5.8770   1.8085   9.6392   1.1899 -3.762253 2.164834 
1 1 1   15   22    6 o   3.8665   1.7056   7.2409   25.771   0.0000   0.0000   7.2409   25.771  ?   ?    3.8665   1.7056      ?      ? 
1 1 1   15   22    7 o   5.4637   1.3591   22.886   24.076 -33.0000   32.105   94.700   36.393   3.1895   1.5546   7.7378   2.2298 -4.548316 2.718188 
1 1 1   15   22    8 o   5.0475   1.6196   34.076   18.527   0.0000   0.0000   34.076   18.527  ?   ?    5.0475   1.6196      ?      ? 
1 1 1   15   22    9 o   6.2161   1.5215   55.768   22.213   44.146   27.453   77.800   37.799   5.5480   1.9706   6.8843   2.3187 -1.336241 3.042955 
1 1 1   15   23    0 o   5.3767   1.4093   49.512   19.764   8.8000   31.547   75.816   25.358   3.1516   2.0551   7.6018   1.9290 -0.000000 0.000000 
1 1 1   15   23    1 o   8.7034   1.2995  108.270   21.895  127.420   28.161   79.000   34.816   10.373   1.3574   7.0338   2.2163 3.339248 2.598998 
1 1 1   15   23    2 o   6.4677   1.1364   54.323   15.014   39.043   20.614   71.586   21.911   5.3667   1.7070   7.5687   1.5005 -2.202000 2.272713 
1 1 1   15   23    3 o   5.3080   1.4087   29.625   18.378   77.956   37.260   14.086   21.127   6.7317   2.3019   3.8844   1.6245 2.847340 2.817444 
1 1 1   15   23    4 o   6.5730   1.1409   56.873   14.870   54.944   20.447   59.039   21.665   6.4742   1.5906   6.6717   1.6361 -0.1975508 2.281830 
1 1 1   15   23    5 o   4.3617   1.3165   16.180   16.767   39.273   37.240   10.309   18.777   5.1114   2.1484   3.6120   1.5222 1.499402 2.633000 
1 1 1   15   23    6 o   5.1652   2.1926   36.400   39.412   0.0000   0.0000   36.400   39.412  ?   ?    5.1652   2.1926      ?      ? 
1 1 1   15   23    7 o   5.0381   1.1863   31.221   15.392   48.207   21.365   12.890   22.195   6.1033   1.6916   3.9728   1.6636 2.130539 2.372583 
1 1 1   15   24    1 f   4.3180   1.3961   4.0468   27.329 -12.9927   43.569   15.100   35.091   4.1350   1.9610   4.5009   1.9877 -0.3659663 2.792214 
1 1 1   15   24    2 o   4.1938   1.3170   1.7590   22.493   30.300   34.713 -18.8985   29.532   5.0045   2.0867   3.3832   1.6074 1.621348 2.634048 
1 1 1   16    0    0 o   5.6446   2.0945   43.506   21.963   0.0000   0.0000   43.506   21.963   5.6446   2.0945   5.6446   2.0945 -0.000000 0.000000 
1 1 1   16    0    1 o   3.8962   2.1061   23.100   22.904   23.100   22.904   0.0000   0.0000   3.8962   2.1061   3.8962   2.1061 -0.000000 0.000000 
1 1 1   16    0    2 o   3.5005   1.5371   17.985   11.251   0.0000   0.0000   17.985   11.251   3.5005   1.5371   3.5005   1.5371 -0.000000 0.000000 
1 1 1   16    0    3 o   2.9367   1.2122   8.0163   11.844   19.500   19.303   1.0827   14.999   3.6011   1.9376   2.2722   1.4571 -0.000000 0.000000 
1 1 1   16    0    4 f   3.2053   1.2817   8.3531   13.511   27.000   21.436  -3.9372   17.403   4.1818   2.0945   2.2288   1.4780 -0.000000 0.000000 
1 1 1   16    0    5 o   3.2445   1.2487   14.487   12.384   4.3000   18.974   22.048   16.347   2.6817   1.6863   3.8073   1.8420 -0.000000 0.000000 
1 1 1   16    0    6 o   2.8582   1.2532   2.7156   15.294 -11.8000   22.082   16.100   21.204   2.2942   1.5632   3.4221   1.9592 -0.000000 0.000000 
1 1 1   16    0    7 o   3.1970   1.3963   9.2195   17.609   12.800   22.955   4.1000   27.448   3.2867   1.9653   3.1073   1.9841 -0.000000 0.000000 
1 1 1   16    0    8 f   2.9865   1.2820   7.2331   15.411   17.324   19.135 -11.4000   26.002   3.4341   1.9010   2.5389   1.7204 -0.000000 0.000000 
1 1 1   16    0    9 o   2.6371   1.7189  -1.0827   22.039  -1.0827   22.039   0.0000   0.0000   2.6371   1.7189   2.6371   1.7189 -0.000000 0.000000 
1 1 1   16    0   10 o   2.6965   1.1989   1.0427   12.697  -5.3039   15.403   14.500   22.429   2.0281   1.3592   3.3649   1.9753 -0.000000 0.000000 
1 1 1   16    0   11 o   3.5064   1.4123   17.053   15.289   17.415   19.670   16.500   24.303   3.4670   1.9245   3.5457   2.0677 -0.000000 0.000000 
1 1 1   16    0   12 o   4.3403   1.4973   28.375   14.661   28.405   17.378   28.300   27.306   4.3872   1.9100   4.2934   2.3063 -0.000000 0.000000 
1 1 1   16    0   13 o   3.8495   2.2123   20.900   27.200   0.0000   0.0000   20.900   27.200   3.8495   2.2123   3.8495   2.2123 -0.000000 0.000000 
1 1 1   16    0   14 o   3.4784   2.0794   15.100   25.686   15.100   25.686   0.0000   0.0000   3.4784   2.0794   3.4784   2.0794 -0.000000 0.000000 
1 1 1   16    0   17 o   4.1752   1.6016   15.858   20.298   49.412   33.439  -3.7187   25.541   5.6074   2.6432   2.7430   1.8095 -0.000000 0.000000 
1 1 1   16    0   18 o   3.4738   1.5865   3.7313   25.657  -4.5278   40.650   9.2000   33.078   3.4245   2.2668   3.5232   2.2201 -0.000000 0.000000 
1 1 1   16    0   19 o   3.1024   1.4196  -3.7571   22.987 -38.4000   35.047   22.400   30.453   2.4040   1.7078   3.8008   2.2682 -0.000000 0.000000 
1 1 1   16    0   20 f   3.5806   1.5704   20.949   22.117   20.473   35.727   21.244   28.162   3.6242   2.2936   3.5369   2.1456 -0.000000 0.000000 
1 1 1   16    0   21 o   4.8320   1.7827   35.922   25.588   71.200   38.345   7.6000   34.357   6.3446   2.8386   3.3194   2.1573 -0.000000 0.000000 
1 1 1   16    0   22 o   4.3009   1.7909   33.979   23.740   41.833   48.785   31.543   27.174   4.4940   2.7719   4.1078   2.2686 -0.000000 0.000000 
1 1 1   16    0   23 o   2.0925   1.0405 -20.8778   17.143 -36.2000   27.218 -10.8020   22.071   1.9928   1.4305   2.1923   1.5115 -0.000000 0.000000 
1 1 1   16    1    1 o   3.5967   1.3233   11.127   12.515   0.0000   0.0000   11.127   12.515  ?   ?    3.5967   1.3233      ?      ? 
1 1 1   16    1    2 o   4.8366   1.4761   24.903   15.583   0.0000   0.0000   24.903   15.583  ?   ?    4.8366   1.4761      ?      ? 
1 1 1   16    1    3 o   3.7517   0.8244   12.967   6.8957   7.9210   8.7470   21.253   11.209   3.0432   1.1083   4.4601   1.2209 -1.416982 1.648891 
1 1 1   16    1    4 o   3.1488   0.8650   5.8215   8.4353   12.572   9.9834 -11.0241   15.771   3.5738   1.1916   2.7239   1.2542 0.8499444 1.730014 
1 1 1   16    1    5 o   9.2161   0.6606   86.635   11.829   86.834   15.060   86.315   19.112   9.2510   0.8139   9.1813   1.0408 0.6966019E-01 1.321287 
1 1 1   16    1    6 o   3.7634   1.3737   12.372   13.449   0.0000   0.0000   12.372   13.449  ?   ?    3.7634   1.3737      ?      ? 
1 1 1   16    1    7 o   8.1265   0.5969   66.902   9.6738   61.515   13.134   73.290   14.302   7.7707   0.8451   8.4822   0.8431 -0.7115641 1.193715 
1 1 1   16    1    8 o   3.8983   1.0636   9.0355   12.994 -11.5000   21.388   21.049   16.359   3.2490   1.4826   4.5476   1.5254 -1.298609 2.127254 
1 1 1   16    1    9 o   6.0365   0.7814   38.603   9.1113   46.081   12.714   30.708   13.064   6.7230   0.9456   5.3499   1.2444 1.373182 1.562883 
1 1 1   16    1   10 o   7.1715   1.1488   50.540   15.599   35.873   18.957   81.300   27.452   5.7257   1.5958   8.6173   1.6530 -2.891603 2.297580 
1 1 1   16    1   11 o   5.6369   0.8749   32.972   9.6106   24.080   12.646   45.130   14.787   4.7440   1.2961   6.5298   1.1755 -1.785832 1.749713 
1 1 1   16    1   12 o   5.3566   1.0841   28.026   12.380   45.919   20.171   17.213   15.681   6.4682   1.5742   4.2450   1.4911 2.223228 2.168300 
1 1 1   16    1   13 o   5.3937   0.8685   30.840   9.6301   44.157   13.835   18.322   13.413   6.5550   1.0553   4.2323   1.3798 2.322692 1.737097 
1 1 1   16    1   14 o   5.6923   1.1146   37.218   13.491   25.503   21.057   45.376   17.571   4.9641   1.7288   6.4206   1.4072 -1.456495 2.229128 
1 1 1   16    1   15 f   4.1928   1.7089   9.2828   22.586   9.2828   22.586   0.0000   0.0000   4.1928   1.7089  ?   ?       ?      ? 
1 1 1   16    1   16 o   5.6603   1.1903   36.159   14.447   37.673   19.311   34.236   21.771   5.7837   1.6101   5.5370   1.7535 0.2466516 2.380571 
1 1 1   16    1   17 o   4.7630   1.1732   22.455   13.722   21.190   19.624   23.665   19.195   4.6887   1.6660   4.8373   1.6522 -0.1486835 2.346331 
1 1 1   16    1   18 o   4.5361   1.3670   6.2454   21.616   14.879   26.281 -11.8116   38.007   4.6470   1.8614   4.4253   2.0025 0.2216997 2.734027 
1 1 1   16    1   19 o   5.1307   1.4340   28.243   20.323   26.500   39.728   28.860   23.652   5.2549   2.2144   5.0065   1.8226 0.2483797 2.867959 
1 1 1   16    1   20 o   3.2768   1.1018 -15.5308   18.937 -11.1250   30.922 -18.1747   23.954   3.5552   1.6758   2.9983   1.4310 0.5568976 2.203668 
1 1 1   16    1   21 o   4.4475   1.4061   8.1446   21.106   18.997   47.208   5.4333   23.596   5.0840   2.2716   3.8109   1.6578 1.273014 2.812176 
1 1 1   16    1   22 o   3.7447   1.2616 -18.5516   26.261  -8.0000   34.595 -32.9000   40.342   3.8480   1.8007   3.6414   1.7675 0.2065995 2.523196 
1 1 1   16    1   23 o   4.7193   1.3029   29.153   19.474   40.683   22.994  -0.0984   36.623   5.4047   1.8085   4.0339   1.8760 1.370870 2.605804 
1 1 1   16    2    0 o   1.9208   0.8500   0.7457   6.9982   6.3880   10.105  -4.4543   9.7011   2.2762   1.3307   1.5655   1.0579 -0.000000 0.000000 
1 1 1   16    2    1 f   4.5629   0.9490   20.507   9.4902   32.013   14.765   12.407   12.388   5.4332   1.3615   3.6926   1.3224 1.740549 1.898025 
1 1 1   16    2    2 o   6.5064   0.8689   45.942   10.866   57.750   14.995   32.884   15.769   7.5110   0.9982   5.5018   1.4225 2.009202 1.737815 
1 1 1   16    2    3 o   5.1989   0.9564   28.842   9.9603   32.006   15.286   26.507   13.130   5.4353   1.3982   4.9625   1.3054 0.4728684 1.912857 
1 1 1   16    2    4 o   8.3759   0.6028   71.124   10.061   69.384   13.591   73.233   14.964   8.2676   0.8219   8.4843   0.8819 -0.2166815 1.205520 
1 1 1   16    2    5 o   2.4214   0.7471  -1.4803   6.7056  -1.5042   10.572  -1.4642   8.6735   2.5457   1.1085   2.2971   1.0021 0.2485399 1.494278 
1 1 1   16    2    6 o   5.3137   0.8772   30.149   9.1789   25.492   12.601   35.412   13.397   4.8706   1.2777   5.7567   1.2024 -0.8861833 1.754490 
1 1 1   16    2    7 o   3.8553   0.9739   5.0963   9.7242   29.600   18.233  -4.6436   11.495   5.2248   1.5971   2.4858   1.1151 2.739034 1.947824 
1 1 1   16    2    8 o   5.8562   0.9985   41.768   10.859   22.200   22.567   47.664   12.387   4.8767   1.7795   6.8356   0.9060 -1.958904 1.996905 
1 1 1   16    2    9 f   4.6079   0.9600   12.767   10.330   44.964   18.859  -1.0336   12.347   6.4312   1.4946   2.7846   1.2052 3.646590 1.920028 
1 1 1   16    2   10 o   8.2790   0.6347   68.473   10.335   53.186   13.678   88.819   15.779   7.2144   0.9479   9.3437   0.8444 -2.129270 1.269471 
1 1 1   16    2   11 o   9.0964   0.5906   84.381   10.640   98.162   15.098   70.784   14.997   9.8484   0.7665   8.3444   0.8986 1.504022 1.181129 
1 1 1   16    2   12 o   6.4083   0.9217   44.454   11.406   45.624   15.913   43.218   16.356   6.5082   1.2681   6.3084   1.3379 0.1998682 1.843356 
1 1 1   16    2   13 o   4.5499   1.1888   17.949   14.486   23.814   20.566   12.174   20.407   4.9022   1.7085   4.1976   1.6535 0.7045956 2.377599 
1 1 1   16    2   14 o   6.4912   1.1401   50.758   14.335   57.084   16.766   33.564   27.641   7.3925   1.1340   5.5898   1.9782 1.802726 2.280121 
1 1 1   16    2   15 f   3.7841   1.0628  -1.7904   14.483 -31.1230   21.230   23.746   19.808   2.7037   1.3050   4.8644   1.6778 -2.160760 2.125580 
1 1 1   16    2   16 o   3.7885   1.1127   5.8683   13.981   1.2340   20.379   9.9892   19.217   3.6193   1.5574   3.9578   1.5895 -0.3385918 2.225323 
1 1 1   16    2   17 f   4.9508   1.1899   25.517   14.074   29.046   17.811   19.649   22.966   5.1772   1.5776   4.7244   1.7819 0.4527888 2.379896 
1 1 1   16    2   18 o   4.1316   1.2030   8.4892   15.940   14.948   19.332  -5.2277   28.173   4.2736   1.6293   3.9897   1.7705 0.2838602 2.406036 
1 1 1   16    2   19 f   4.0901   1.2516   6.8805   18.125   5.5562   30.973   7.5702   22.352   4.2821   1.8800   3.8981   1.6528 0.3839118 2.503249 
1 1 1   16    2   20 o   5.8409   1.3248   44.299   17.986   26.387   22.863   73.388   29.135   4.5683   1.7642   7.1135   1.9768 -2.545183 2.649551 
1 1 1   16    2   21 o   5.9152   1.4003   38.897   16.889   68.600   36.064   30.553   19.115   6.8353   2.2642   4.9951   1.6481 1.840222 2.800515 
1 1 1   16    2   22 o   5.3109   1.2336   37.484   15.975   23.867   23.395   49.381   21.867   4.5048   1.7717   6.1169   1.7171 -1.612092 2.467274 
1 1 1   16    2   23 o   3.6715   1.1207   7.9920   15.083   11.590   21.174   4.2863   21.489   3.8157   1.6127   3.5273   1.5567 0.2884798 2.241459 
1 1 1   16    3    0 o   2.7739   1.6136   9.8430   14.746   0.0000   0.0000   9.8430   14.746   2.7739   1.6136   2.7739   1.6136 -0.000000 0.000000 
1 1 1   16    3    1 o   6.7501   1.0167   48.009   12.816   44.691   15.838   54.300   21.811   6.4622   1.2707   7.0380   1.5874 -0.5758710 2.033349 
1 1 1   16    3    2 o   4.9625   0.9036   25.377   9.2162   16.809   12.190   36.808   14.080   4.0633   1.3148   5.8617   1.2398 -1.798455 1.807127 
1 1 1   16    3    3 o   7.3580   0.7331   53.195   10.199   76.963   16.494   38.480   12.978   8.6855   0.9495   6.0304   1.1172 2.655037 1.466190 
1 1 1   16    3    4 o   8.6542   0.8366   65.228   12.567  103.646   27.263   54.862   14.162   9.9767   1.3664   7.3316   0.9658 2.645070 1.673225 
1 1 1   16    3    5 o   8.5941   0.6212   75.021   10.663   69.921   14.810   80.512   15.366   8.2888   0.8934   8.8995   0.8633 -0.6107521 1.242345 
1 1 1   16    3    6 f   6.8927   0.7786   50.205   9.6025   48.045   17.097   51.201   11.606   6.6866   1.3253   7.0988   0.8175 -0.4122305 1.557140 
1 1 1   16    3    7 o   6.3820   0.8858   43.576   10.623   42.148   17.731   44.376   13.268   6.1959   1.4556   6.5682   1.0100 -0.3722668 1.771683 
1 1 1   16    3    8 o   7.6330   0.6795   59.924   10.264   69.373   14.470   50.357   14.561   8.2563   0.8763   7.0097   1.0387 1.246643 1.358951 
1 1 1   16    3    9 o   4.4996   1.1936   11.208   14.229   1.4793   17.187   32.400   25.367   3.4017   1.4461   5.5976   1.8994 -2.195918 2.387265 
1 1 1   16    3   10 o   5.6881   1.0874   37.107   12.001   40.632   13.902   26.800   23.772   6.1803   1.1675   5.1959   1.8349 0.9843397 2.174886 
1 1 1   16    3   11 o   3.3353   1.3986   2.6045   15.723   2.6045   15.723   0.0000   0.0000   3.3353   1.3986  ?   ?       ?      ? 
1 1 1   16    3   12 o   6.3086   1.1812   41.721   15.574   24.826   19.947   68.100   24.924   4.8634   1.6833   7.7538   1.6575 -2.890432 2.362337 
1 1 1   16    3   13 o   3.4177   1.0948  -5.0207   13.044  -3.7017   14.529 -10.5000   29.613   2.8875   1.2769   3.9479   1.7787 -1.060432 2.189587 
1 1 1   16    3   14 o   4.6744   1.0334   13.784   11.337   0.3026   13.477   46.412   20.966   2.9479   1.2675   6.4010   1.6326 -3.453095 2.066840 
1 1 1   16    3   15 f   4.6214   1.2960   15.692   17.345   14.469   29.019   16.372   21.635   4.7711   1.9400   4.4717   1.7191 0.2993832 2.592074 
1 1 1   16    3   16 o   4.2718   1.1930   11.209   15.260   3.6186   20.658   20.326   22.638   3.7787   1.5948   4.7648   1.7746 -0.9860253 2.385941 
1 1 1   16    3   17 o   4.9658   1.1386   23.141   15.229   44.851   20.605  -2.9951   22.608   6.3115   1.6232   3.6202   1.5972 2.691315 2.277242 
1 1 1   16    3   18 o   4.9129   1.0878   25.403   12.114   18.539   16.965   32.545   17.305   4.3796   1.5498   5.4463   1.5271 -1.066697 2.175694 
1 1 1   16    3   19 o   4.1906   1.6914   14.171   21.878   14.171   21.878   0.0000   0.0000   4.1906   1.6914  ?   ?       ?      ? 
1 1 1   16    3   20 o   4.3341   1.2809   18.967   18.621   22.395   25.978   15.344   26.706   4.4706   1.8287   4.1976   1.7939 0.2729950 2.561704 
1 1 1   16    3   21 o   3.4169   1.1026  -5.2587   15.914 -10.3125   19.791   3.9847   26.766   2.9657   1.3792   3.8681   1.7207 -0.9023480 2.205194 
1 1 1   16    3   22 o   3.8151   1.7738  -4.9000   32.703  -4.9000   32.703   0.0000   0.0000   3.8151   1.7738  ?   ?       ?      ? 
1 1 1   16    3   23 o   6.9088   1.3232   63.562   22.826   16.117   31.219  118.063   33.460   4.3727   1.9044   9.4448   1.8375 -5.072130 2.646363 
1 1 1   16    4    0 o   1.2774   0.9085 -13.7802   10.024 -13.7802   10.024   0.0000   0.0000   1.2774   0.9085   1.2774   0.9085 -0.000000 0.000000 
1 1 1   16    4    1 o   5.8777   1.0153   38.570   10.984   41.142   12.673   30.808   22.015   6.3434   0.9989   5.4120   1.7679 0.9314084 2.030617 
1 1 1   16    4    2 o   3.2918   0.9385   4.0655   9.8986   11.516   13.975  -3.4370   14.023   3.7353   1.3937   2.8483   1.2572 0.8869991 1.876965 
1 1 1   16    4    3 o   4.4837   1.7382   15.200   22.260   0.0000   0.0000   15.200   22.260  ?   ?    4.4837   1.7382      ?      ? 
1 1 1   16    4    4 o   2.6510   0.8577  -7.4893   9.7250  -2.2639   11.406 -21.4000   18.610   2.6064   1.1427   2.6957   1.2794 -0.8921671E-01 1.715395 
1 1 1   16    4    5 f   4.7292   0.9376   23.951   9.2247   23.587   12.920   24.329   13.175   4.6945   1.3206   4.7638   1.3313 -0.6934452E-01 1.875186 
1 1 1   16    4    6 o   2.9565   0.8582   3.2413   8.2793   7.1444   10.785  -2.3588   12.919   3.1452   1.2125   2.7679   1.2147 0.3772755 1.716328 
1 1 1   16    4    7 o   7.1636   0.7622   51.413   10.761   62.048   17.074   44.406   13.860   7.7569   1.1006   6.5703   1.0547 1.186636 1.524364 
1 1 1   16    4    8 o   4.1897   1.0278   17.687   10.913   24.264   12.227  -8.0712   24.199   4.7587   1.2635   3.6207   1.6215 1.138038 2.055635 
1 1 1   16    4    9 o   5.0563   0.9502   29.070   9.9303   18.311   16.678   34.980   12.360   4.3724   1.5377   5.7403   1.1168 -1.367899 1.900473 
1 1 1   16    4   10 o   7.9894   0.7220   64.423   11.422   53.282   15.251   78.652   17.237   7.2071   1.0581   8.7716   0.9825 -1.564497 1.443923 
1 1 1   16    4   11 o   4.8420   1.1254   24.491   11.418   13.400   26.343   27.056   12.670   4.6544   1.8639   5.0296   1.2617 -0.3752146 2.250810 
1 1 1   16    4   12 o   5.5417   0.9369   34.811   10.371   25.317   15.691   42.177   13.821   4.8182   1.4830   6.2653   1.1452 -1.447080 1.873704 
1 1 1   16    4   13 o   5.0435   1.0850   27.483   12.014   31.069   16.138   23.024   17.993   5.3396   1.4663   4.7473   1.5997 0.5923057 2.170087 
1 1 1   16    4   14 o   3.1238   0.9500  -2.9639   11.396   8.0624   15.599 -15.5827   16.688   3.5971   1.4365   2.6505   1.2436 0.9465518 1.900028 
1 1 1   16    4   15 o   5.3842   1.0547   32.085   11.723   30.437   15.939   34.028   17.302   5.2433   1.4640   5.5252   1.5187 -0.2818923 2.109426 
1 1 1   16    4   16 o   4.3058   1.0677   11.460   12.982   32.640   19.117  -6.6697   17.687   5.5144   1.6239   3.0973   1.3867 2.417137 2.135397 
1 1 1   16    4   17 o   4.5972   1.0160   11.283   13.270 -15.6045   17.443   48.221   20.445   2.7005   1.2685   6.4940   1.5875 -3.793472 2.032012 
1 1 1   16    4   18 f   5.5413   1.2627   29.409   17.969   4.5932   24.471   58.448   26.471   4.0198   1.7176   7.0627   1.8514 -3.042877 2.525448 
1 1 1   16    4   19 o   4.0582   1.2338   7.0494   18.436   17.381   21.898 -18.1000   34.165   4.3242   1.7098   3.7923   1.7793 0.5319252 2.467692 
1 1 1   16    4   20 f   5.0744   1.3211   8.8368   19.006 -17.5786   22.551   73.600   35.310   3.0000   1.4193   7.1489   2.2287 -4.148850 2.642281 
1 1 1   16    4   21 o   5.5228   1.4056   43.673   19.474   39.900   35.756   45.265   23.221   5.2851   2.1517   5.7605   1.8092 -0.4753747 2.811286 
1 1 1   16    4   22 o   5.8236   1.2983   51.227   18.725   25.991   33.012   63.197   22.736   4.6884   1.9989   6.9588   1.6573 -2.270436 2.596570 
1 1 1   16    4   23 o   4.4253   1.4188   2.2853   27.907   33.564   41.085 -24.5090   38.025   5.1573   2.2151   3.6932   1.7734 1.464121 2.837566 
1 1 1   16    5    0 f   10.598   1.6286  122.840   32.095   0.0000   0.0000  122.840   32.095   10.598   1.6286   10.598   1.6286 -0.000000 0.000000 
1 1 1   16    5    1 o   9.3582   0.8565   92.551   13.952   95.006   16.302   85.831   26.978   9.6715   0.8428   9.0449   1.4913 0.6265764 1.712984 
1 1 1   16    5    2 o   7.6186   1.6308   63.487   24.098   63.487   24.098   0.0000   0.0000   7.6186   1.6308  ?   ?       ?      ? 
1 1 1   16    5    3 f   4.8603   0.9384   20.646   8.3518   15.691   9.5198   37.206   17.403   3.8726   1.1474   5.8481   1.4851 -1.975480 1.876757 
1 1 1   16    5    4 o   6.6354   1.0061   53.403   12.261   30.600   22.391   63.167   14.652   5.4017   1.7838   7.8692   0.9310 -2.467537 2.012172 
1 1 1   16    5    5 f   4.4752   1.1180   14.992   10.031   11.808   11.025   30.300   24.173   3.5523   1.2501   5.3982   1.8539 -1.845911 2.236020 
1 1 1   16    5    6 o   7.0949   1.0334   54.759   12.645   55.385   14.622   52.900   25.183   7.3430   0.9956   6.8469   1.8111 0.4960866 2.066747 
1 1 1   16    5    7 o   6.3361   1.2216   39.716   14.630   33.153   17.145   57.300   28.063   5.5242   1.5090   7.1481   1.9215 -1.623922 2.443266 
1 1 1   16    5    8 o   2.7927   0.9364 -21.0112   13.702 -29.6000   22.636 -16.0440   17.214   2.8757   1.3775   2.7096   1.2687 0.1660790 1.872745 
1 1 1   16    5    9 o   5.5181   0.9287   32.223   9.8429   35.904   16.206   30.072   12.390   5.7436   1.4191   5.2927   1.1984 0.4508643 1.857354 
1 1 1   16    5   10 f   4.7456   0.9642   23.572   9.9960   15.026   14.074   32.271   14.200   4.0113   1.4124   5.4799   1.3128 -1.468654 1.928322 
1 1 1   16    5   11 o   4.6858   1.0020   23.328   10.562   15.018   15.438   30.641   14.482   4.0621   1.4734   5.3094   1.3583 -1.247266 2.004006 
1 1 1   16    5   12 o   6.8683   0.7771   49.513   10.367   53.731   14.379   44.948   14.960   7.2408   0.9929   6.4958   1.1956 0.7450695 1.554102 
1 1 1   16    5   13 o   3.6981   1.0320   4.7570   13.523   20.544   15.286 -52.1000   29.009   4.4503   1.4741   2.9458   1.4446 1.504528 2.063953 
1 1 1   16    5   14 o   4.7291   0.9513   23.589   9.9029   13.688   14.054   33.354   13.957   3.8952   1.4069   5.5631   1.2809 -1.667933 1.902635 
1 1 1   16    5   15 o   4.3416   1.0612   18.334   12.826  -6.3683   22.334   30.491   15.668   3.4535   1.5514   5.2297   1.4483 -1.776266 2.122357 
1 1 1   16    5   16 o   3.5069   1.0575   0.5302   13.265   6.6963   17.326  -8.2053   20.622   3.6957   1.5004   3.3180   1.4906 0.3776660 2.114978 
1 1 1   16    5   17 o   3.9643   1.1848   2.4674   16.837 -11.5558   23.370   17.602   24.279   3.3523   1.5373   4.5762   1.8032 -1.223946 2.369580 
1 1 1   16    5   18 o   4.4938   1.3601   10.437   22.686   28.700   31.795  -8.5000   32.377   5.0979   2.0455   3.8897   1.7932 1.208140 2.720236 
1 1 1   16    5   19 o   4.1404   1.1394   16.967   13.485   13.322   17.869   21.787   20.550   3.8510   1.5376   4.4298   1.6820 -0.5788500 2.278884 
1 1 1   16    5   20 o   5.3010   1.2718   33.514   15.479   35.688   27.087   32.460   18.863   5.3975   1.9527   5.2044   1.6300 0.1930566 2.543573 
1 1 1   16    5   21 o   5.2244   1.3504   36.015   18.271   25.048   23.445   52.978   29.158   4.5153   1.7743   5.9335   2.0362 -1.418188 2.700819 
1 1 1   16    5   22 o   3.8176   1.2347   1.7457   21.501 -21.5561   37.742   12.941   26.161   3.6250   1.7473   4.0102   1.7450 -0.3851509 2.469412 
1 1 1   16    6    0 o   3.3490   1.6925   17.009   14.070   17.009   14.070   0.0000   0.0000   3.3490   1.6925   3.3490   1.6925 -0.000000 0.000000 
1 1 1   16    6    1 o   10.864   0.6707  121.492   14.151  125.222   18.148  115.708   22.600   11.107   0.8170   10.622   1.0638 0.4849014 1.341328 
1 1 1   16    6    2 o   5.2043   1.1374   28.474   13.219   35.730   19.064   21.753   18.347   5.7222   1.6022   4.6864   1.6148 1.035779 2.274776 
1 1 1   16    6    3 f   7.3685   0.7816   55.702   11.494   52.798   15.657   59.098   16.928   7.1632   1.0929   7.5737   1.1176 -0.4104676 1.563114 
1 1 1   16    6    4 o   4.8762   1.0853   22.555   10.345   19.863   11.754   31.800   21.784   4.3186   1.2738   5.4337   1.7575 -1.115142 2.170605 
1 1 1   16    6    5 o   7.7119   1.0187   67.660   12.649   70.863   14.409   56.900   26.411   8.3334   0.8645   7.0904   1.8448 1.243044 2.037326 
1 1 1   16    6    6 o   3.6373   1.0112   10.061   9.6319 -12.9000   25.276   13.962   10.418   3.5472   1.6160   3.7273   1.2161 -0.1801434 2.022476 
1 1 1   16    6    7 o   7.3453   1.0893   71.166   15.096   24.600   27.611   91.020   18.029   5.2431   1.9585   9.4474   0.9542 -4.204376 2.178538 
1 1 1   16    6    8 o   4.5213   0.9329   20.803   9.9833   34.017   13.815   6.3592   14.443   5.6225   1.2598   3.4201   1.3764 2.202349 1.865888 
1 1 1   16    6    9 o   3.1626   0.9612  -3.4585   10.645  -9.6817   13.114   8.5634   18.227   2.4707   1.1398   3.8545   1.5480 -1.383790 1.922346 
1 1 1   16    6   10 o   3.4478   0.9181   1.5654   10.518 -19.0787   15.156   20.741   14.607   2.3974   1.1425   4.4982   1.4375 -2.100835 1.836289 
1 1 1   16    6   11 o   4.9772   0.9943   27.908   11.416   40.830   15.074   10.525   17.484   6.1070   1.2753   3.8473   1.5257 2.259651 1.988506 
1 1 1   16    6   12 o   4.2804   1.2021   10.289   14.576   20.400   25.690   5.4893   17.702   4.9198   1.8776   3.6411   1.5018 1.278790 2.404277 
1 1 1   16    6   13 o   3.9799   1.0758   12.673   11.765   10.132   15.217   16.450   18.548   3.6809   1.4343   4.2789   1.6039 -0.5980208 2.151644 
1 1 1   16    6   14 o   4.6016   1.1336   15.994   14.844   37.163   20.565  -7.0313   21.448   5.7996   1.6776   3.4036   1.5252 2.396022 2.267286 
1 1 1   16    6   15 o   3.9977   1.1005   4.9796   12.253  -4.0144   14.535   27.069   22.778   2.8592   1.2701   5.1363   1.7976 -2.277044 2.201019 
1 1 1   16    6   16 o   4.7132   1.3092   16.698   16.340   18.406   32.261   16.109   18.950   5.1068   2.0565   4.3196   1.6207 0.7871876 2.618351 
1 1 1   16    6   17 o   4.6151   1.2577   17.390   16.378   16.749   22.408   18.126   23.998   4.5379   1.7482   4.6922   1.8087 -0.1543689 2.515492 
1 1 1   16    6   18 o   4.3420   1.3425   5.4335   18.322   27.068   39.709  -0.4187   20.652   5.2474   2.2127   3.4365   1.5209 1.810898 2.684947 
1 1 1   16    6   19 o   3.7786   1.1615   4.9624   16.421   21.941   25.727  -6.7085   21.330   4.4186   1.8150   3.1385   1.4499 1.280076 2.323034 
1 1 1   16    6   20 o   5.0625   1.1967   19.121   15.374  -0.6310   18.662   60.832   27.119   3.2661   1.4456   6.8590   1.9076 -3.592864 2.393445 
1 1 1   16    6   21 o   4.2050   1.1628   16.031   15.722  -3.9931   22.947   33.745   21.584   3.3460   1.5303   5.0641   1.7511 -1.718088 2.325533 
1 1 1   16    6   22 o   4.8969   1.1778   24.302   19.834 -42.0000   32.395   64.060   25.086   3.0415   1.4984   6.7523   1.8174 -3.710817 2.355511 
1 1 1   16    7    0 o   2.6365   1.1873   1.9790   12.515   9.4000   22.900  -1.1812   14.944   3.1138   1.9104   2.1592   1.4102 -0.000000 0.000000 
1 1 1   16    7    1 o   9.9963   1.0568  102.911   21.128  102.911   21.128   0.0000   0.0000   9.9963   1.0568  ?   ?       ?      ? 
1 1 1   16    7    2 o   4.4840   0.9944   18.522   8.9870   14.996   10.423   28.741   17.744   3.8154   1.2138   5.1526   1.5756 -1.337108 1.988881 
1 1 1   16    7    3 o   4.5297   0.9410   20.904   10.089   34.285   14.081   6.7850   14.464   5.6239   1.2806   3.4354   1.3792 2.188520 1.882055 
1 1 1   16    7    4 o   4.4391   0.9143   18.903   9.3424   33.455   14.045   7.3541   12.512   5.5630   1.2878   3.3152   1.2982 2.247765 1.828540 
1 1 1   16    7    5 o   4.6783   1.2046   16.348   16.222   34.200   22.102  -4.5000   23.885   5.6394   1.7641   3.7172   1.6408 1.922197 2.409215 
1 1 1   16    7    6 o   5.5774   0.9782   31.765   10.566   26.171   13.155   41.939   17.739   4.9366   1.3105   6.2181   1.4526 -1.281453 1.956405 
1 1 1   16    7    7 o   3.7300   0.9141   9.4935   10.123 -11.3043   15.711   24.258   13.238   2.7045   1.2476   4.7555   1.3364 -2.050949 1.828237 
1 1 1   16    7    8 o   2.9195   0.8775   0.5875   9.0002   3.2559   12.734  -2.0758   12.722   3.0709   1.2708   2.7682   1.2104 0.3027592 1.754970 
1 1 1   16    7    9 o   5.1311   1.2051   26.055   12.534   26.612   13.936   23.700   28.668   4.9901   1.3595   5.2721   1.9902 -0.2819881 2.410220 
1 1 1   16    7   10 o   3.9703   1.1317   9.1930   14.098   1.6733   20.896   15.476   19.101   3.6780   1.5797   4.2627   1.6208 -0.5847070 2.263325 
1 1 1   16    7   11 o   5.4050   1.0447   30.216   11.392   39.706   18.677   24.593   14.377   6.0168   1.5443   4.7933   1.4073 1.223516 2.089350 
1 1 1   16    7   12 o   6.1921   1.1111   42.566   13.674   41.823   18.032   43.571   20.976   6.1504   1.4831   6.2337   1.6548 -0.8324480E-01 2.222185 
1 1 1   16    7   13 f   2.9775   1.2968  -1.6460   14.478  -1.6460   14.478   0.0000   0.0000   2.9775   1.2968  ?   ?       ?      ? 
1 1 1   16    7   14 o   3.7064   1.0413   6.3665   12.722 -11.7207   19.878   18.914   16.556   3.0684   1.4110   4.3444   1.5317 -1.276006 2.082534 
1 1 1   16    7   15 o   6.6306   1.0823   43.409   13.773   66.860   23.487   31.119   17.004   7.8781   1.5459   5.3831   1.5153 2.494998 2.164669 
1 1 1   16    7   16 o   6.3285   1.0520   45.230   14.784   73.393   20.812   16.544   21.004   8.2951   1.2545   4.3619   1.6891 3.933193 2.104041 
1 1 1   16    7   17 o   5.3845   0.9272   32.322   12.209   1.0456   18.674   55.672   16.135   3.4610   1.4901   7.3079   1.1039 -3.846821 1.854469 
1 1 1   16    7   18 o   3.4839   1.0225   3.7816   12.620 -11.2448   19.056   15.522   16.844   2.9443   1.3638   4.0236   1.5239 -1.079215 2.045043 
1 1 1   16    7   19 o   4.3792   1.2377   19.648   16.103   30.358   25.898   12.898   20.562   4.8731   1.8788   3.8853   1.6119 0.9877667 2.475497 
1 1 1   16    7   20 o   4.2430   1.9821  -6.0042   41.616  -6.0042   41.616   0.0000   0.0000   4.2430   1.9821  ?   ?       ?      ? 
1 1 1   16    7   21 o   4.8894   1.0649   23.302   14.679   57.870   21.259  -8.1930   20.292   6.7456   1.6000   3.0331   1.4057 3.712482 2.129775 
1 1 1   16    7   22 f   3.8952   1.1651   10.567   15.823   1.4899   21.287   21.773   23.653   3.4152   1.5257   4.3753   1.7612 -0.9601581 2.330181 
1 1 1   16    8    1 o   6.4757   1.2522   44.923   15.631   44.923   15.631   0.0000   0.0000   6.4757   1.2522  ?   ?       ?      ? 
1 1 1   16    8    2 o   5.6700   0.9213   35.465   10.053   30.646   16.261   38.446   12.791   5.3138   1.4769   6.0261   1.1019 -0.7123017 1.842664 
1 1 1   16    8    3 o   3.6467   1.0136   6.0511   9.8200   2.0479   11.432   17.324   19.183   2.8606   1.1955   4.4329   1.6370 -1.572326 2.027106 
1 1 1   16    8    4 o   4.8203   1.1271   18.218   9.3103   15.798   9.9745   34.600   25.948   3.8966   1.1791   5.7440   1.9212 -1.847422 2.254160 
1 1 1   16    8    5 o   3.4220   1.0349  -0.7197   11.255   8.8000   21.851  -4.1577   13.131   4.1294   1.6818   2.7146   1.2065 1.414832 2.069757 
1 1 1   16    8    6 o   5.8847   1.1894   39.114   14.676   44.153   18.184   29.700   24.855   6.3663   1.4594   5.4032   1.8785 0.9631200 2.378762 
1 1 1   16    8    7 o   2.6419   0.8376  -6.1186   9.3484 -12.5718   13.832  -0.6919   12.684   2.4466   1.1428   2.8373   1.2248 -0.3907275 1.675173 
1 1 1   16    8    8 o   4.9794   1.8984   20.200   26.246   0.0000   0.0000   20.200   26.246  ?   ?    4.9794   1.8984      ?      ? 
1 1 1   16    8    9 o   3.4507   1.3485   8.1571   13.481   0.0000   0.0000   8.1571   13.481  ?   ?    3.4507   1.3485      ?      ? 
1 1 1   16    8   10 f   5.6952   0.9484   34.944   11.332   50.571   16.082   19.531   15.972   6.9821   1.1517   4.4083   1.5071 2.573755 1.896762 
1 1 1   16    8   11 o   4.0674   1.2360   2.0698   18.058  -8.8000   29.620   8.5000   22.782   3.9823   1.7879   4.1525   1.7071 -0.1702526 2.472019 
1 1 1   16    8   12 o   4.7521   1.0892   23.422   11.575   20.899   14.710   27.523   18.758   4.4548   1.4446   5.0493   1.6306 -0.5944657 2.178494 
1 1 1   16    8   13 o   4.5837   1.2963   14.076   18.379  -0.7000   30.232   22.737   23.147   4.2666   1.8657   4.9008   1.8001 -0.6341801 2.592565 
1 1 1   16    8   14 o   3.9637   1.0901   11.476   12.012   9.8078   15.014   14.442   20.023   3.6630   1.4254   4.2644   1.6498 -0.6014047 2.180294 
1 1 1   16    8   15 o   4.3775   1.2616   4.6714   15.437   27.600   31.423  -2.6228   17.724   5.5039   2.0822   3.2510   1.4249 2.252915 2.523107 
1 1 1   16    8   16 o   5.0053   1.0850   26.851   11.970   32.657   17.550   21.801   16.368   5.4335   1.5429   4.5770   1.5258 0.8565168 2.169952 
1 1 1   16    8   17 f   4.3961   1.2766   17.754   18.071   21.868   25.390   13.530   25.726   4.5741   1.8306   4.2181   1.7799 0.3560362 2.553255 
1 1 1   16    8   18 o   5.2814   1.2773   37.252   16.346   25.700   30.981   41.708   19.243   4.8038   1.9845   5.7590   1.6087 -0.9551897 2.554662 
1 1 1   16    8   19 o   5.0041   2.1340   21.400   37.644   21.400   37.644   0.0000   0.0000   5.0041   2.1340  ?   ?       ?      ? 
1 1 1   16    8   20 o   3.7418   1.2267  -2.8622   18.566  -7.7957   21.341   12.500   37.658   3.0997   1.4384   4.3840   1.9876 -1.284234 2.453493 
1 1 1   16    8   21 o   5.1296   1.1499   26.226   18.595 -25.9685   27.408   70.744   25.312   3.0411   1.4715   7.2181   1.7675 -4.176996 2.299856 
1 1 1   16    9    0 f   5.3270   2.3622   42.800   26.562   42.800   26.562   0.0000   0.0000   5.3270   2.3622   5.3270   2.3622 -0.000000 0.000000 
1 1 1   16    9    1 o   6.8285   1.0507   51.973   13.090   43.703   24.110   55.430   15.588   6.3011   1.8146   7.3559   1.0595 -1.054784 2.101304 
1 1 1   16    9    2 o   4.3976   0.8991   21.213   9.0707   7.6417   14.744   29.477   11.506   3.5331   1.4011   5.2621   1.1272 -1.728967 1.798242 
1 1 1   16    9    3 o   6.8249   0.9411   50.020   12.371   53.293   17.261   46.562   17.740   7.0795   1.2655   6.5703   1.3933 0.5092740 1.882219 
1 1 1   16    9    4 o   6.3965   1.1081   43.598   17.785   80.712   23.930  -2.2000   26.583   8.7935   1.3607   3.9995   1.7492 4.793987 2.216114 
1 1 1   16    9    5 o   4.6638   1.1720   14.692   16.504   38.388   21.818 -17.0000   25.232   5.9106   1.7332   3.4171   1.5780 2.493447 2.343935 
1 1 1   16    9    6 o   5.8789   1.0992   27.467   14.134   70.800   25.072   7.2779   17.113   8.0588   1.6119   3.6990   1.4949 4.359740 2.198357 
1 1 1   16    9    7 o   7.2199   0.9075   54.701   12.565   55.252   16.348   53.906   19.641   7.3489   1.1122   7.0909   1.4342 0.2579923 1.814974 
1 1 1   16    9    8 o   3.0113   0.9378  -2.5824   10.632  -1.7322   13.324  -4.0725   17.640   2.8461   1.2417   3.1765   1.4057 -0.3304541 1.875604 
1 1 1   16    9    9 o   5.1493   1.0592   29.832   12.122   16.993   19.198   38.345   15.632   4.3732   1.6331   5.9255   1.3493 -1.552311 2.118436 
1 1 1   16    9   10 o   2.8846   0.9644 -23.5407   14.585 -13.6000   21.950 -31.3990   19.516   3.2355   1.4860   2.5337   1.2297 0.7018747 1.928802 
1 1 1   16    9   11 o   5.7025   1.1438   37.413   14.036   26.184   21.557   45.676   18.492   5.0023   1.7489   6.4026   1.4745 -1.400286 2.287520 
1 1 1   16    9   12 f   3.0878   1.0076 -13.2470   14.200  -8.2167   17.730 -22.2451   23.713   3.0286   1.3693   3.1470   1.4784 -0.1184139 2.015144 
1 1 1   16    9   13 o   4.1899   1.1165   14.921   12.833   21.308   19.095   9.6598   17.330   4.5952   1.6422   3.7845   1.5131 0.8106785 2.233049 
1 1 1   16    9   14 o   5.7186   1.3580   6.7576   23.086 -37.3048   29.649   74.610   36.792   3.3106   1.5834   8.1265   2.2068 -4.815809 2.716070 
1 1 1   16    9   15 o   5.2802   1.0351   33.798   12.291   44.797   15.234   13.284   20.803   6.3929   1.2362   4.1676   1.6606 2.225269 2.070215 
1 1 1   16    9   16 o   6.9930   0.9549   53.392   12.922   48.366   19.515   57.316   17.243   6.5851   1.5135   7.4010   1.1649 -0.8159161 1.909887 
1 1 1   16    9   17 o   5.2221   1.7624   32.112   21.838   32.112   21.838   0.0000   0.0000   5.2221   1.7624  ?   ?       ?      ? 
1 1 1   16    9   18 o   5.2037   1.3540   34.189   17.220   26.597   20.481   52.500   31.810   4.5820   1.6916   5.8254   2.1147 -1.243421 2.708068 
1 1 1   16    9   19 o   3.5987   1.1310   0.4026   16.047   5.2803   25.126  -2.9574   20.854   3.8794   1.6985   3.3179   1.4940 0.5615361 2.262068 
1 1 1   16    9   20 o   4.5955   1.4932   6.6707   29.637  -9.1000   36.640   36.517   50.405   3.9107   1.8374   5.2803   2.3542 -1.369592 2.986307 
1 1 1   16    9   21 o   4.3647   1.2700   21.285   19.238   33.981   23.949  -1.8143   32.303   4.9351   1.8278   3.7944   1.7637 1.140666 2.540008 
1 1 1   16   10    0 o   2.3175   1.0665  -2.2164   11.725  -7.4515   15.226   5.4136   18.381   1.9367   1.3135   2.6983   1.6807 -0.000000 0.000000 
1 1 1   16   10    1 o   5.5710   1.2206   30.002   13.472   25.726   15.546   42.900   27.000   4.9044   1.4693   6.2376   1.9496 -1.333164 2.441266 
1 1 1   16   10    2 o   5.4575   0.9383   31.646   9.9058   34.812   16.182   29.748   12.527   5.6543   1.4300   5.2607   1.2151 0.3936024 1.876556 
1 1 1   16   10    3 o   4.4024   0.9573   19.918   9.2878   15.921   12.507   24.832   13.869   3.9945   1.3338   4.8104   1.3735 -0.8158436 1.914573 
1 1 1   16   10    4 o   9.6468   0.6861   95.324   13.053   96.819   17.177   93.282   20.080   9.7544   0.8805   9.5392   1.0525 0.2151165 1.372213 
1 1 1   16   10    5 o   5.3657   1.0502   19.059   13.190  -1.2140   15.997   62.109   23.312   3.1660   1.3711   7.5653   1.5911 -4.399295 2.100373 
1 1 1   16   10    6 o   10.681   0.5162  115.541   10.994  124.604   15.456  106.258   15.643   11.111   0.6955   10.251   0.7630 0.8601589 1.032426 
1 1 1   16   10    7 o   5.1316   0.8833   30.026   9.6924   41.054   12.658   14.395   15.070   6.2993   1.0047   3.9639   1.4530 2.335433 1.766540 
1 1 1   16   10    8 o   6.7206   1.0740   49.736   14.097   51.206   19.837   48.237   20.037   6.8307   1.4937   6.6105   1.5435 0.2201920 2.147924 
1 1 1   16   10    9 o   8.2996   0.7181   70.509   11.904   67.976   16.321   73.387   17.401   8.1435   1.0021   8.4558   1.0289 -0.3123217 1.436261 
1 1 1   16   10   10 o   4.2638   1.0155   18.949   10.528   10.856   17.146   23.847   13.339   3.8544   1.5165   4.6733   1.3509 -0.8189132 2.030915 
1 1 1   16   10   11 o   5.2120   1.2581   28.524   16.064   10.434   29.700   36.005   19.099   4.6848   1.9398   5.7391   1.6025 -1.054218 2.516165 
1 1 1   16   10   12 o   3.6247   1.1292  -0.5068   14.907  -8.6000   27.905   2.7253   17.634   3.8031   1.7188   3.4463   1.4649 0.3567636 2.258399 
1 1 1   16   10   13 o   4.1666   1.1623   10.190   14.531   18.442   21.113   2.7638   20.030   4.6183   1.7150   3.7149   1.5692 0.9033780 2.324621 
1 1 1   16   10   14 o   5.3402   1.2960   31.551   16.682   11.910   33.464   38.047   19.244   4.8533   2.0380   5.8272   1.6017 -0.9738984 2.592096 
1 1 1   16   10   15 o   4.0790   1.1947   8.3910   14.923   0.9000   28.512   11.217   17.513   4.2208   1.8291   3.9371   1.5374 0.2837343 2.389447 
1 1 1   16   10   16 o   5.3664   1.4416   30.874   22.735   57.877   33.651   8.2000   30.837   6.4509   2.1877   4.2818   1.8780 2.169166 2.883226 
1 1 1   16   10   17 f   4.7651   1.3465   26.913   19.731   14.666   33.584   33.368   24.382   4.4554   1.9569   5.0748   1.8500 -0.6193733 2.692942 
1 1 1   16   10   18 o   5.9097   1.3103   42.788   18.522   63.480   26.397   22.724   25.994   7.1029   1.8425   4.7165   1.8635 2.386414 2.620609 
1 1 1   16   10   19 o   3.7704   1.1898   4.6568   18.375   11.332   25.994  -2.0111   25.979   3.9902   1.7378   3.5505   1.6255 0.4397087 2.379529 
1 1 1   16   10   20 o   5.3647   1.4374   42.311   20.938   40.664   26.923   44.832   33.306   5.3135   1.9430   5.4158   2.1187 -0.1023326 2.874758 
1 1 1   16   10   21 o   3.0217   1.0175 -16.8638   15.802 -12.7456   27.104 -18.9842   19.449   3.3673   1.5815   2.6760   1.2805 0.6913285 2.034943 
1 1 1   16   11    0 f   4.3491   1.4814   27.419   15.542   39.500   23.354   17.816   20.822   5.1741   2.2117   3.5241   1.9715 -0.000000 0.000000 
1 1 1   16   11    1 o   2.6182   0.8808 -13.2111   9.8410 -12.0768   11.014 -17.7000   21.911   2.1138   0.9975   3.1227   1.4519 -1.008893 1.761511 
1 1 1   16   11    2 o   4.8635   1.0997   25.946   12.242   6.9000   24.852   32.048   14.067   4.2621   1.7704   5.4649   1.3050 -1.202738 2.199425 
1 1 1   16   11    3 o   4.4857   0.9869   19.113   9.1895   15.941   10.981   26.528   16.787   3.9521   1.2446   5.0194   1.5320 -1.067363 1.973899 
1 1 1   16   11    4 o   3.7905   1.4626   10.398   15.705   0.0000   0.0000   10.398   15.705  ?   ?    3.7905   1.4626      ?      ? 
1 1 1   16   11    5 o   8.1247   0.5821   67.320   9.4576   67.635   13.479   67.015   13.274   8.1425   0.8277   8.1068   0.8187 0.3569603E-01 1.164167 
1 1 1   16   11    6 o   5.6271   1.0898   35.571   12.646   33.152   17.959   37.950   17.810   5.4394   1.5661   5.8148   1.5159 -0.3753633 2.179568 
1 1 1   16   11    7 o   4.5732   1.0396   21.694   10.743   22.026   14.293   21.262   16.288   4.5752   1.4166   4.5711   1.5220 0.4046440E-02 2.079227 
1 1 1   16   11    8 o   6.6198   0.9811   50.159   12.432   60.015   15.858   34.447   20.023   7.6371   1.0382   5.6026   1.6650 2.034531 1.962210 
1 1 1   16   11    9 o   4.4464   1.0869   20.653   12.715  -4.7246   25.214   29.307   14.724   3.7430   1.6672   5.1497   1.3950 -1.406683 2.173825 
1 1 1   16   11   10 o   5.0829   1.0499   26.975   11.474   35.642   17.212   20.042   15.394   5.7178   1.4900   4.4480   1.4796 1.269716 2.099825 
1 1 1   16   11   11 o   4.5838   1.1093   21.868   12.634   12.499   19.938   28.154   16.331   4.1191   1.6306   5.0486   1.5045 -0.9295087 2.218625 
1 1 1   16   11   12 o   3.9950   1.2585  -6.7947   18.839  -9.8276   22.708  -0.0984   33.742   3.4337   1.5513   4.5562   1.9822 -1.122588 2.517066 
1 1 1   16   11   13 o   4.7671   1.2443   21.235   16.092   29.718   18.763  -2.3623   31.293   5.2435   1.6230   4.2907   1.8866 0.9528189 2.488677 
1 1 1   16   11   14 o   4.1141   1.1424   7.5357   14.101   26.321   22.843  -4.0306   17.924   5.0512   1.7971   3.1770   1.4109 1.874159 2.284784 
1 1 1   16   11   15 f   4.2081   1.1129   18.035   12.738   13.798   18.344   21.981   17.702   3.9625   1.5655   4.4538   1.5823 -0.4912219 2.225893 
1 1 1   16   11   16 o   3.4566   1.0197   2.7890   12.965   16.489   16.919 -16.6964   20.178   4.0551   1.5294   2.8580   1.3492 1.197025 2.039462 
1 1 1   16   11   17 f   4.7573   1.2909   27.214   18.853  -0.7874   34.379   39.257   22.546   4.0543   1.8612   5.4604   1.7894 -1.406034 2.581818 
1 1 1   16   11   18 o   4.5586   1.3844   1.8895   24.032 -29.0000   30.998   48.427   38.048   3.3003   1.5889   5.8169   2.2676 -2.516630 2.768899 
1 1 1   16   11   19 f   4.5968   1.3690   18.560   20.356   40.500   35.538   7.8467   24.833   5.3352   2.1549   3.8583   1.6890 1.476942 2.737905 
1 1 1   16   11   20 o   4.1310   1.2042   17.724   16.520   8.0571   24.201   26.159   22.606   3.7507   1.6538   4.5113   1.7509 -0.7605956 2.408435 
1 1 1   16   12    0 o   11.724   1.1226  149.760   24.579  155.400   32.991  142.723   36.849   12.074   1.4173   11.373   1.7413 -0.000000 0.000000 
1 1 1   16   12    1 o   10.770   0.6836  119.098   14.695  119.922   20.211  118.174   21.405   10.818   0.9341   10.721   0.9983 0.9747410E-01 1.367153 
1 1 1   16   12    2 o   8.4062   0.8350   74.205   13.994   79.614   19.627   68.612   19.958   8.7367   1.1233   8.0757   1.2357 0.6610498 1.669939 
1 1 1   16   12    3 o   9.5204   0.8679   77.463   14.657   58.125   16.672  143.300   30.761   7.4497   1.1190   11.591   1.3269 -4.141509 1.735733 
1 1 1   16   12    4 o   6.2301   1.4216   43.614   20.293   36.800   28.324   50.800   29.087   5.8213   2.0064   6.6389   2.0145 -0.8175864 2.843217 
1 1 1   16   12    5 o   4.4250   1.0536   19.447   11.232   24.513   15.599   13.993   16.185   4.8072   1.4785   4.0427   1.5015 0.7645030 2.107285 
1 1 1   16   12    6 o   8.1271   0.6886   68.034   11.099   63.487   16.436   71.846   15.049   7.8616   1.0453   8.3926   0.8966 -0.5309525 1.377177 
1 1 1   16   12    7 f   5.0414   1.1870   26.783   13.422   27.048   16.191   26.200   23.996   4.9799   1.5012   5.1030   1.8391 -0.1230693 2.374027 
1 1 1   16   12    8 f   7.7140   0.9579   64.015   14.136   62.494   22.136   65.062   18.369   7.5257   1.5230   7.9023   1.1622 -0.3765979 1.915788 
1 1 1   16   12    9 o   5.1377   1.0809   28.597   11.892   30.623   15.480   25.679   18.576   5.3117   1.4268   4.9638   1.6241 0.3479276 2.161800 
1 1 1   16   12   10 o   4.3170   1.0452   14.817   11.927   0.7866   15.832   33.228   18.136   3.1939   1.3735   5.4400   1.5759 -2.246095 2.090465 
1 1 1   16   12   11 o   5.2651   1.2106   29.459   16.020   3.9372   27.789   42.163   19.606   4.3216   1.8380   6.2085   1.5761 -1.886924 2.421251 
1 1 1   16   12   12 o   3.7041   1.1310  -0.1081   15.299  -3.1299   20.982   3.3222   22.355   3.5161   1.5455   3.8920   1.6517 -0.3759389 2.261992 
1 1 1   16   12   13 o   4.1061   1.0842   11.429   13.934 -14.1811   22.262   27.926   17.867   3.1899   1.4763   5.0223   1.5883 -1.832390 2.168415 
1 1 1   16   12   14 o   5.4764   1.1635   34.508   14.131   43.824   19.903   25.038   20.067   6.1439   1.6029   4.8090   1.6870 1.334925 2.327044 
1 1 1   16   12   15 o   5.1436   1.1941   21.134   14.354   57.577   26.600   6.1631   17.049   6.7910   1.8895   3.4963   1.4605 3.294718 2.388129 
1 1 1   16   12   16 o   5.0124   1.2468   28.647   15.187   53.965   26.602   16.406   18.498   6.0846   1.9395   3.9401   1.5672 2.144452 2.493538 
1 1 1   16   12   17 o   4.1876   1.2401   12.635   17.267   12.003   22.625   13.516   26.722   4.0627   1.6886   4.3124   1.8166 -0.2496824 2.480167 
1 1 1   16   12   18 o   3.5834   1.0800   4.0692   15.368 -26.4104   26.101   20.242   19.013   2.9738   1.4382   4.1930   1.6116 -1.219267 2.160048 
1 1 1   16   12   19 o   5.3677   1.2792   40.200   17.836   58.481   24.558   19.790   25.948   6.4560   1.8223   4.2795   1.7957 2.176485 2.558419 
1 1 1   16   13    0 o   4.0482   2.1992   24.900   25.089   24.900   25.089   0.0000   0.0000   4.0482   2.1992   4.0482   2.1992 -0.000000 0.000000 
1 1 1   16   13    1 o   10.340   0.6161  108.814   12.740  106.262   17.883  111.443   18.154   10.216   0.8753   10.464   0.8674 -0.2477646 1.232288 
1 1 1   16   13    2 o   11.333   1.5726  135.931   35.643  135.931   35.643   0.0000   0.0000   11.333   1.5726  ?   ?       ?      ? 
1 1 1   16   13    3 o   11.055   0.6009  124.656   13.240  128.379   18.159  120.430   19.345   11.241   0.8077   10.869   0.8899 0.3717947 1.201778 
1 1 1   16   13    4 o   10.180   1.1047  130.415   16.717  145.661   19.141   81.400   34.320   11.964   0.7999   8.3950   2.0596 3.569162 2.209463 
1 1 1   16   13    5 o   7.5756   1.1711   64.894   16.961   62.500   26.930   66.467   21.836   7.3710   1.8341   7.7801   1.4568 -0.4090996 2.342296 
1 1 1   16   13    6 f   4.0756   1.5763   13.222   18.275   0.0000   0.0000   13.222   18.275  ?   ?    4.0756   1.5763      ?      ? 
1 1 1   16   13    7 f   4.9996   1.1231   24.813   12.424   34.204   20.238   19.133   15.739   5.6092   1.6755   4.3901   1.4961 1.219075 2.246288 
1 1 1   16   13    8 o   6.9636   0.9467   54.240   12.306   43.949   20.090   60.420   15.568   6.2736   1.5970   7.6535   1.0171 -1.379856 1.893390 
1 1 1   16   13    9 o   4.7433   1.1451   23.323   14.156   5.5503   22.876   34.350   18.020   3.9610   1.6753   5.5256   1.5614 -1.564627 2.290164 
1 1 1   16   13   10 o   4.8642   1.1433   23.777   13.572   12.285   20.877   32.189   17.861   4.2584   1.6740   5.4700   1.5576 -1.211552 2.286592 
1 1 1   16   13   11 f   3.6406   1.1091  -2.8871   15.014   10.662   22.482 -13.7937   20.171   4.2251   1.7113   3.0561   1.4111 1.168965 2.218108 
1 1 1   16   13   12 o   6.3349   1.5164   45.233   18.957   45.233   18.957   0.0000   0.0000   6.3349   1.5164  ?   ?       ?      ? 
1 1 1   16   13   13 o   5.5313   1.4416   34.474   16.109   34.474   16.109   0.0000   0.0000   5.5313   1.4416  ?   ?       ?      ? 
1 1 1   16   13   14 o   4.1745   1.3034  -3.0271   21.795 -21.1000   28.963   20.572   33.096   3.4361   1.6203   4.9128   2.0421 -1.476643 2.606842 
1 1 1   16   13   15 f   4.6303   2.1023   17.225   42.316   0.0000   0.0000   17.225   42.316  ?   ?    4.6303   2.1023      ?      ? 
1 1 1   16   13   16 f   4.1204   1.1687   7.6853   18.031 -51.7000   34.357   30.257   21.182   3.1898   1.5659   5.0510   1.7354 -1.861210 2.337426 
1 1 1   16   13   17 o   4.5807   1.2742   19.419   18.259   47.451   28.165  -0.9032   23.981   5.6797   1.9982   3.4816   1.5815 2.198123 2.548316 
1 1 1   16   13   18 o   4.5833   1.2002   26.542   15.643   9.9212   26.221   35.726   19.492   3.9566   1.7336   5.2101   1.6601 -1.253495 2.400316 
1 1 1   16   13   19 o   5.7754   1.3183   47.392   17.575   40.934   27.112   52.073   23.081   5.3587   1.9513   6.1920   1.7732 -0.8332973 2.636619 
1 1 1   16   14    1 o   4.4399   1.0301   20.497   10.502   23.461   15.961   18.234   13.947   4.6760   1.5036   4.2039   1.4085 0.4721293 2.060246 
1 1 1   16   14    2 o   9.9040   0.9388   97.088   17.440   84.971   20.807  125.700   31.975   9.0076   1.1550   10.800   1.4803 -1.792686 1.877548 
1 1 1   16   14    3 o   6.7811   1.2125   49.855   16.294   66.538   26.149   39.264   20.834   7.6554   1.7465   5.9069   1.6824 1.748489 2.424993 
1 1 1   16   14    4 o   17.536   0.5959  310.344   20.608  330.381   32.339  296.645   26.740   17.986   0.8990   17.086   0.7825 0.8998356 1.191859 
1 1 1   16   14    5 o   11.852   0.6207  142.999   14.705  142.840   20.499  143.166   21.107   11.848   0.8651   11.855   0.8902 -0.7473946E-02 1.241306 
1 1 1   16   14    6 o   16.183   0.6117  268.591   19.512  262.881   30.065  272.745   25.647   16.002   0.9394   16.364   0.7836 -0.3619900 1.223302 
1 1 1   16   14    7 o   6.9043   0.8113   51.027   10.834   47.515   16.090   53.940   14.654   6.6033   1.2644   7.2053   1.0169 -0.6019845 1.622567 
1 1 1   16   14    8 o   4.7634   1.2826   19.413   17.281   27.972   20.617  -0.8000   31.685   5.1577   1.7121   4.3692   1.9103 0.7885294 2.565278 
1 1 1   16   14    9 o   5.8577   2.1776   31.600   34.053   0.0000   0.0000   31.600   34.053  ?   ?    5.8577   2.1776      ?      ? 
1 1 1   16   14   10 o   5.1059   1.3592   25.323   19.004   13.682   32.103   31.602   23.579   4.8262   2.0091   5.3856   1.8313 -0.5594220 2.718453 
1 1 1   16   14   11 o   6.6171   1.2110   49.548   16.139   49.967   23.373   49.167   22.312   6.6353   1.7399   6.5988   1.6848 0.3650236E-01 2.421916 
1 1 1   16   14   12 f   4.9287   1.1280   25.577   14.032   7.9893   19.942   42.824   19.748   3.8100   1.5845   6.0474   1.6058 -2.237490 2.255953 
1 1 1   16   14   13 f   5.5771   1.4212   37.173   18.588   39.430   20.684   27.700   42.373   5.7331   1.6894   5.4212   2.2858 0.3119168 2.842350 
1 1 1   16   14   14 o   5.7338   1.1828   42.693   15.279   26.145   21.144   60.781   22.105   4.5855   1.7136   6.8821   1.6309 -2.296521 2.365674 
1 1 1   16   14   15 o   4.9708   1.3510   22.570   20.114   46.900   29.932   2.5370   27.160   5.9954   2.0627   3.9462   1.7454 2.049204 2.702072 
1 1 1   16   14   16 o   5.6414   1.4659   45.300   21.183   40.234   26.761   53.800   34.665   5.3775   1.9416   5.9053   2.1967 -0.5278225 2.931725 
1 1 1   16   14   17 o   6.4438   1.0849   44.608   16.829   8.3244   21.598  100.681   26.849   3.7177   1.6015   9.1700   1.4640 -5.452307 2.169812 
1 1 1   16   14   18 o   5.4072   1.3051   41.801   16.935   37.937   23.252   46.166   24.715   5.1801   1.8160   5.6343   1.8748 -0.4542284 2.610114 
1 1 1   16   15    0 o   10.667   1.3908  132.645   25.462  156.011   34.623  105.123   37.576   12.069   1.4962   9.2656   2.3449 -0.000000 0.000000 
1 1 1   16   15    1 o   6.9245   1.2868   54.686   19.925   82.681   27.207   22.300   29.263   8.6876   1.6256   5.1613   1.9951 3.526252 2.573551 
1 1 1   16   15    2 o   7.5044   0.8254   60.459   11.790   68.807   15.914   50.305   17.552   8.1876   0.9718   6.8213   1.3343 1.366243 1.650749 
1 1 1   16   15    3 f   4.6674   1.2662   19.474   15.554   23.492   17.707   5.9000   32.543   4.7359   1.5871   4.5990   1.9733 0.1368914 2.532313 
1 1 1   16   15    4 o   4.0651   1.1171   8.8800   14.940 -18.6032   24.334   25.505   18.927   3.2471   1.5165   4.8831   1.6408 -1.636014 2.234235 
1 1 1   16   15    5 f   3.6499   1.4672   8.3831   16.390   8.3831   16.390   0.0000   0.0000   3.6499   1.4672  ?   ?       ?      ? 
1 1 1   16   15    6 o   6.8475   1.3319   50.220   18.169   63.000   30.834   43.422   22.488   7.4379   2.0204   6.2570   1.7360 1.180866 2.663730 
1 1 1   16   15    7 o   9.3282   0.8980   95.613   15.070  107.338   18.938   75.372   24.883   10.278   0.9213   8.3785   1.5418 1.899425 1.796044 
1 1 1   16   15    8 o   9.7713   0.7414   98.706   14.442  106.262   20.269   90.915   20.582   10.166   0.9969   9.3763   1.0976 0.7899208 1.482711 
1 1 1   16   15    9 o   5.3043   1.1772   33.823   15.615   46.425   18.556   3.2482   28.903   6.4030   1.4788   4.2056   1.8320 2.197468 2.354409 
1 1 1   16   15   10 o   4.4699   1.9400   1.3000   32.167   0.0000   0.0000   1.3000   32.167  ?   ?    4.4699   1.9400      ?      ? 
1 1 1   16   15   11 o   5.1905   1.3901   26.319   15.875   50.100   38.443   21.431   17.430   6.0032   2.2954   4.3779   1.5685 1.625352 2.780156 
1 1 1   16   15   12 o   4.3089   1.2985   10.927   19.017   7.9000   32.744   12.467   23.361   4.4445   1.9426   4.1733   1.7236 0.2711363 2.597058 
1 1 1   16   15   13 o   5.7677   1.3062   45.430   16.702   54.180   26.957   39.978   21.278   6.1015   1.9532   5.4339   1.7349 0.6676030 2.612424 
1 1 1   16   15   14 f   5.3327   1.2654   32.178   16.329   49.745   25.185   19.438   21.448   6.2607   1.8689   4.4047   1.7066 1.855935 2.530864 
1 1 1   16   15   15 o   5.4054   1.2727   38.991   16.107   36.147   22.221   42.141   23.380   5.2275   1.7777   5.5834   1.8218 -0.3558626 2.545462 
1 1 1   16   15   16 o   3.3102   1.1034 -19.0389   19.045   2.4525   28.533 -36.3093   25.578   3.8468   1.7384   2.7737   1.3595 1.073080 2.206832 
1 1 1   16   15   17 o   4.1005   1.2239   16.683   17.619   23.924   22.756   5.8469   27.839   4.3853   1.7401   3.8157   1.7214 0.5695360 2.447706 
1 1 1   16   16    0 o   3.8326   1.4387   20.496   14.172   15.379   17.282   31.005   24.764   3.2410   1.8021   4.4242   2.2432 -0.000000 0.000000 
1 1 1   16   16    1 o   6.1117   1.4793   39.305   22.073   53.900   32.831   27.265   29.818   6.8383   2.1519   5.3850   2.0305 1.453292 2.958644 
1 1 1   16   16    2 f   5.1154   1.0892   27.693   11.727   26.478   14.671   29.844   19.517   4.9541   1.4120   5.2768   1.6589 -0.3226595 2.178472 
1 1 1   16   16    3 o   5.8854   1.3952   33.110   19.990   17.800   26.623   52.900   30.268   4.8686   1.8971   6.9022   2.0462 -2.033549 2.790371 
1 1 1   16   16    4 o   7.2858   1.2165   61.444   17.302   71.053   21.068   41.537   30.324   8.3037   1.2686   6.2679   2.0762 2.035869 2.433084 
1 1 1   16   16    5 f   5.2615   1.1218   28.819   12.721   35.845   19.666   23.765   16.680   5.7390   1.6345   4.7841   1.5370 0.9548488 2.243637 
1 1 1   16   16    6 o   6.6520   1.1595   50.329   15.377   56.012   20.764   43.428   22.882   7.1145   1.5062   6.1895   1.7632 0.9250202 2.318942 
1 1 1   16   16    7 f   4.2767   1.1097   4.7284   14.630 -18.6911   18.951   39.273   23.017   2.7506   1.3012   5.8027   1.7978 -3.052008 2.219329 
1 1 1   16   16    8 o   5.4339   1.4983   23.536   23.806   12.100   32.543   36.700   34.915   4.8647   2.0238   6.0030   2.2100 -1.138321 2.996612 
1 1 1   16   16    9 o   3.7239   1.6942  -9.2000   27.661  -9.2000   27.661   0.0000   0.0000   3.7239   1.6942  ?   ?       ?      ? 
1 1 1   16   16   10 o   3.5085   1.1512 -12.2481   19.164  -7.7228   24.770 -18.9969   30.249   3.4785   1.5906   3.5385   1.6647 -0.5992961E-01 2.302434 
1 1 1   16   16   11 f   4.6948   1.2079   24.702   15.186   34.212   21.226   14.730   21.737   5.2592   1.7368   4.1304   1.6792 1.128818 2.415835 
1 1 1   16   16   12 o   4.0160   1.2055   13.966   17.236 -16.8315   36.620   22.731   19.536   3.6977   1.7661   4.3342   1.6413 -0.6365359 2.410992 
1 1 1   16   16   13 o   5.6488   1.2418   39.314   15.514   40.203   22.114   38.452   21.769   5.7055   1.7613   5.5921   1.7510 0.1133442 2.483618 
1 1 1   16   16   14 o   4.0493   1.2289   12.535   18.132   21.474   20.850 -15.2000   36.727   4.3225   1.6804   3.7761   1.7936 0.5464163 2.457829 
1 1 1   16   16   15 o   4.0792   1.1702   15.214   16.178   26.660   19.531  -9.8055   28.876   4.6290   1.6602   3.5294   1.6495 1.099589 2.340338 
1 1 1   16   16   16 o   4.4473   1.3709   18.245   21.334   8.7338   25.724   39.200   38.181   3.8262   1.6951   5.0684   2.1550 -1.242189 2.741827 
1 1 1   16   17    0 o   6.5699   2.3592   60.100   28.357   60.100   28.357   0.0000   0.0000   6.5699   2.3592   6.5699   2.3592 -0.000000 0.000000 
1 1 1   16   17    1 o   4.2902   1.0948   14.455   12.354   28.242   19.445   5.1234   15.998   5.1239   1.6608   3.4565   1.4269 1.667411 2.189593 
1 1 1   16   17    2 o   8.8264   0.9856   84.380   16.481   60.218   22.673  111.450   23.999   7.3307   1.5920   10.322   1.1625 -2.991243 1.971279 
1 1 1   16   17    3 o   6.2045   1.1778   44.307   14.905   44.547   20.422   44.034   21.804   6.2363   1.6220   6.1727   1.7082 0.6356859E-01 2.355649 
1 1 1   16   17    4 o   6.8289   1.2716   49.051   16.230   72.800   31.052   40.125   19.037   7.7453   1.9930   5.9124   1.5798 1.832954 2.543194 
1 1 1   16   17    5 o   7.3062   1.0275   61.272   14.038   69.427   17.688   47.396   23.073   8.1706   1.0824   6.4418   1.7468 1.728809 2.055026 
1 1 1   16   17    6 o   6.8757   0.9462   59.747   12.386   83.755   15.777   21.173   19.998   9.0605   0.8706   4.6909   1.6802 4.369649 1.892334 
1 1 1   16   17    7 f   7.8927   1.3105   70.315   20.050  102.564   33.285   51.950   25.118   9.2421   1.8650   6.5434   1.8416 2.698730 2.621023 
1 1 1   16   17    8 o   5.1657   1.2071   30.859   16.330   49.844   22.195   8.4524   24.113   6.3454   1.7102   3.9860   1.7041 2.359394 2.414278 
1 1 1   16   17    9 o   4.2779   1.3362   6.7315   19.191   6.5000   41.528   6.7944   21.641   4.7415   2.1237   3.8143   1.6221 0.9272449 2.672348 
1 1 1   16   17   10 f   4.8079   1.2315   28.779   14.678   26.557   18.036   33.137   25.261   4.6167   1.6005   4.9990   1.8721 -0.3822823 2.462966 
1 1 1   16   17   11 f   6.3810   1.2004   53.589   16.125   37.476   25.650   64.118   20.735   5.3990   1.9061   7.3630   1.4596 -1.964067 2.400787 
1 1 1   16   17   12 o   6.2677   1.3502   51.399   17.849   47.900   33.252   52.815   21.156   5.9517   2.1619   6.5837   1.6182 -0.6319656 2.700405 
1 1 1   16   17   13 o   5.0796   1.1458   29.379   14.923   57.732   22.588   7.4212   19.878   6.5967   1.7011   3.5626   1.5356 3.034150 2.291664 
1 1 1   16   17   14 o   4.8125   1.2796   30.599   17.012   10.500   36.089   36.341   19.289   4.3394   1.9586   5.2856   1.6472 -0.9461493 2.559143 
1 1 1   16   17   15 o   4.2436   1.1895   20.290   16.524   32.854   20.693  -1.8203   27.452   4.9083   1.7136   3.5788   1.6503 1.329466 2.379061 
1 1 1   16   18    0 o   3.0706   1.3545   7.1182   14.980   12.300   29.370   5.2962   17.416   3.5084   2.1577   2.6329   1.6381 -0.000000 0.000000 
1 1 1   16   18    1 o   3.2242   1.4861 -14.4691   22.221   0.0000   0.0000 -14.4691   22.221  ?   ?    3.2242   1.4861      ?      ? 
1 1 1   16   18    2 o   6.2693   1.1774   43.961   15.026   41.649   21.374   46.219   21.127   6.1041   1.6921   6.4344   1.6376 -0.3302951 2.354753 
1 1 1   16   18    3 o   8.8793   1.0549   85.297   17.818   59.396   23.902  117.692   26.730   7.2155   1.6866   10.543   1.2677 -3.327581 2.109856 
1 1 1   16   18    4 o   8.8649   0.7778   85.989   13.401   68.492   19.776  100.847   18.224   7.9285   1.2471   9.8013   0.9297 -1.872813 1.555520 
1 1 1   16   18    5 o   7.5180   1.4831   81.676   24.008   94.400   30.571   61.200   38.780   8.6176   1.8303   6.4185   2.3342 2.199116 2.966200 
1 1 1   16   18    6 f   6.5675   1.4009   53.497   19.078   51.222   23.084   58.400   33.886   6.4908   1.7419   6.6443   2.1945 -0.1535454 2.801768 
1 1 1   16   18    7 o   4.4181   1.2105  -4.8809   18.445   51.183   29.568 -40.6006   23.601   6.2169   2.0497   2.6193   1.2882 3.597613 2.420906 
1 1 1   16   18    8 o   4.0096   1.0891   4.7416   14.443   39.459   22.412 -19.9136   18.887   5.4188   1.7844   2.6004   1.2490 2.818344 2.178114 
1 1 1   16   18    9 o   5.3723   1.2157   37.947   14.998   31.502   22.216   43.344   20.330   4.9517   1.7712   5.7929   1.6658 -0.8411579 2.431420 
1 1 1   16   18   10 o   4.6108   1.2314   22.150   17.785   35.973   19.654 -40.3562   41.793   5.4515   1.6563   3.7702   1.8226 1.681276 2.462758 
1 1 1   16   18   11 o   4.0289   1.1418   14.944   13.913   10.185   18.347   21.385   21.343   3.6753   1.5235   4.3826   1.7012 -0.7073457 2.283620 
1 1 1   16   18   12 o   5.1897   1.9366   37.222   26.984   0.0000   0.0000   37.222   26.984  ?   ?    5.1897   1.9366      ?      ? 
1 1 1   16   18   13 o   5.8963   1.3918   47.711   20.567   24.794   27.303   77.772   31.271   4.5574   1.8707   7.2352   2.0613 -2.677823 2.783587 
1 1 1   16   18   14 o   6.5464   1.3040   63.917   18.594   47.197   30.498   73.808   23.458   5.5258   2.0595   7.5669   1.6000 -2.041057 2.607961 
1 1 1   16   19    0 o   4.2394   2.3656   30.600   29.895   30.600   29.895   0.0000   0.0000   4.2394   2.3656   4.2394   2.3656 -0.000000 0.000000 
1 1 1   16   19    1 o   6.1596   1.0716   47.300   14.169   61.898   18.082   24.074   22.808   7.5664   1.1949   4.7528   1.7791 2.813626 2.143107 
1 1 1   16   19    2 o   4.4317   1.3222   12.515   20.060   8.0712   27.437   17.619   29.405   4.2018   1.8076   4.6616   1.9302 -0.4597225 2.644455 
1 1 1   16   19    3 o   5.6416   1.1478   39.232   13.860   44.831   17.833   30.690   22.027   6.1904   1.4634   5.0928   1.7685 1.097558 2.295503 
1 1 1   16   19    4 o   5.2737   1.7770   34.937   22.200   34.937   22.200   0.0000   0.0000   5.2737   1.7770  ?   ?       ?      ? 
1 1 1   16   19    5 o   4.8503   1.1005   25.568   14.320   51.186   20.601   1.6172   19.920   6.3376   1.6193   3.3631   1.4907 2.974573 2.201031 
1 1 1   16   19    6 o   3.6095   1.2124 -14.9748   23.378 -23.1310   30.988  -4.2000   35.616   3.3095   1.5922   3.9095   1.8287 -0.5999968 2.424711 
1 1 1   16   19    7 o   5.2629   1.2840   36.347   17.215   44.058   19.624   10.600   35.859   5.9946   1.6049   4.5311   2.0047 1.463498 2.567992 
1 1 1   16   19    8 o   5.8002   1.3935   44.890   21.147   57.914   25.327   14.900   38.431   6.7832   1.8263   4.8173   2.1051 1.965912 2.786908 
1 1 1   16   19    9 o   4.0474   1.2695   6.3261   20.376   11.556   25.824  -2.3000   33.165   4.1032   1.7591   3.9917   1.8308 0.1115696 2.538943 
1 1 1   16   19   10 o   4.7243   1.2330   28.114   17.041   7.0042   26.683   42.655   22.146   3.8649   1.7187   5.5836   1.7685 -1.718665 2.466082 
1 1 1   16   19   11 f   5.0253   1.3120   33.472   17.307   33.029   22.680   34.088   26.778   5.0058   1.7897   5.0448   1.9189 -0.3900242E-01 2.623956 
1 1 1   16   19   12 o   4.3428   1.9316   17.225   33.720   0.0000   0.0000   17.225   33.720  ?   ?    4.3428   1.9316      ?      ? 
1 1 1   16   19   13 o   6.3327   1.6661   67.144   28.289   71.900   39.626   62.200   40.399   6.5527   2.3631   6.1127   2.3493 0.4400172 3.332191 
1 1 1   16   20    0 o   3.4705   2.2132   16.200   34.020   16.200   34.020   0.0000   0.0000   3.4705   2.2132   3.4705   2.2132 -0.000000 0.000000 
1 1 1   16   20    1 o   4.8668   1.4025   19.108   22.849  -8.3665   29.472   60.500   36.175   3.5857   1.6727   6.1478   2.2516 -2.562080 2.804911 
1 1 1   16   20    2 o   4.6588   1.1033   27.139   12.216   30.777   14.847   19.516   21.491   5.0391   1.4150   4.2786   1.6932 0.7604938 2.206628 
1 1 1   16   20    3 o   6.6067   1.4271   57.384   20.451   71.000   31.833   47.814   26.686   7.1967   2.0888   6.0166   1.9452 1.180081 2.854237 
1 1 1   16   20    4 o   4.5430   1.2100   17.101   18.750   39.822   22.163 -40.1000   35.165   5.6722   1.7653   3.4137   1.6554 2.258532 2.420020 
1 1 1   16   20    5 o   4.9380   1.3459   7.3508   17.839 -10.4272   20.384   65.500   36.866   3.0604   1.4150   6.8156   2.2899 -3.755225 2.691868 
1 1 1   16   20    6 o   4.9549   1.3545   28.217   18.419   32.500   31.290   25.945   22.786   5.1772   2.0449   4.7326   1.7769 0.4445453 2.709039 
1 1 1   16   20    7 o   6.7705   1.3593   64.378   19.319   68.099   26.882   60.403   27.782   7.0400   1.8755   6.5010   1.9679 0.5390420 2.718529 
1 1 1   16   20    8 o   5.3468   1.3431   40.054   18.524   49.061   25.432   29.877   27.034   5.8855   1.8985   4.8081   1.9002 1.077398 2.686104 
1 1 1   16   20    9 o   4.4030   1.3287   15.334   17.712   9.7028   20.158   34.400   37.094   3.7069   1.5705   5.0990   2.1437 -1.392090 2.657458 
1 1 1   16   20   10 o   3.7687   1.1322   10.312   15.268   0.9083   21.915   19.182   21.283   3.3952   1.5299   4.1422   1.6695 -0.7469678 2.264470 
1 1 1   16   20   11 o   7.2728   1.2448   64.828   17.817   43.009   21.994  106.482   30.389   5.5880   1.7617   8.9575   1.7590 -3.369466 2.489508 
1 1 1   16   21    1 o   6.6163   2.3203   68.310   37.959   68.310   37.959   0.0000   0.0000   6.6163   2.3203  ?   ?       ?      ? 
1 1 1   16   21    2 o   4.1653   1.8704   7.2838   32.430   0.0000   0.0000   7.2838   32.430  ?   ?    4.1653   1.8704      ?      ? 
1 1 1   16   21    3 o   3.4407   1.0513  -2.6673   14.742 -25.6495   20.760   20.715   20.939   2.6130   1.2682   4.2684   1.6770 -1.655469 2.102512 
1 1 1   16   21    4 f   4.6761   1.2047   28.115   14.541   27.791   19.251   28.545   22.189   4.6559   1.6505   4.6963   1.7554 -0.4039145E-01 2.409495 
1 1 1   16   21    5 f   4.8457   1.2840   30.459   17.578   39.422   22.813   17.359   27.579   5.3900   1.8014   4.3015   1.8303 1.088555 2.568072 
1 1 1   16   21    6 o   5.8961   1.2088   48.563   15.617   33.583   27.510   55.687   18.970   5.0300   1.9372   6.7622   1.4464 -1.732179 2.417627 
1 1 1   16   21    7 o   5.1145   1.9830   36.884   28.974   0.0000   0.0000   36.884   28.974  ?   ?    5.1145   1.9830      ?      ? 
1 1 1   16   21    8 o   3.8582   1.1259   12.091   15.707   26.092   19.520 -13.6195   26.452   4.4893   1.6525   3.2272   1.5298 1.262056 2.251878 
1 1 1   16   21    9 o   5.8512   1.2929   48.241   17.078   40.499   25.094   54.920   23.309   5.3520   1.8858   6.3505   1.7694 -0.9985280 2.585896 
1 1 1   16   22    0 o   4.5602   1.7910   42.039   25.109   51.700   33.543   29.726   37.869   5.1166   2.6070   4.0038   2.4565 -0.000000 0.000000 
1 1 1   16   22    1 o   4.6576   1.4297   22.442   24.994   12.300   35.788   32.100   34.922   4.3555   1.9595   4.9598   2.0823 -0.6043167 2.859340 
1 1 1   16   22    2 o   5.6205   1.5295   49.002   25.096   62.300   34.257   33.600   36.868   6.2349   2.2027   5.0061   2.1226 1.228828 3.058960 
1 1 1   16   22    3 o   4.6026   1.4167   20.341   21.328   14.529   24.440   38.900   43.677   4.0431   1.7217   5.1622   2.2503 -1.119036 2.833430 
1 1 1   16   22    4 o   4.3317   1.2397   21.151   16.893   31.106   24.696   12.398   23.158   4.7813   1.8370   3.8822   1.6651 0.8991017 2.479353 
1 1 1   16   22    5 o   4.9650   2.0882   36.025   35.219   36.025   35.219   0.0000   0.0000   4.9650   2.0882  ?   ?       ?      ? 
1 1 1   16   22    6 o   3.8579   1.6502   11.608   22.636   0.0000   0.0000   11.608   22.636  ?   ?    3.8579   1.6502      ?      ? 
1 1 1   16   22    7 o   5.3979   1.5524   41.516   27.146   52.600   35.264   25.395   42.528   5.8677   2.2091   4.9281   2.1816 0.9396043 3.104759 
1 1 1   16   23    0 o   4.5952   2.7419   44.589   44.492   0.0000   0.0000   44.589   44.492   4.5952   2.7419   4.5952   2.7419 -0.000000 0.000000 
1 1 1   16   23    1 o   4.9856   1.4035   29.247   20.105   20.311   24.746   46.600   34.484   4.3713   1.7860   5.5999   2.1655 -1.228611 2.807018 
1 1 1   16   23    2 o   5.2089   1.4269   37.513   21.974   45.457   25.904   17.127   41.497   5.7214   1.9195   4.6965   2.1118 1.024873 2.853807 
1 1 1   16   23    3 o   4.6456   1.3187   24.701   18.786   20.120   26.646   29.229   26.488   4.4390   1.8377   4.8521   1.8919 -0.4130769 2.637480 
1 1 1   17    0    1 o   5.2714   1.5471   34.668   14.170   0.0000   0.0000   34.668   14.170   5.2714   1.5471   5.2714   1.5471 -0.000000 0.000000 
1 1 1   17    0    2 o   4.5407   1.2482   31.424   14.690  -0.3000   25.465   47.246   17.984   2.8524   1.8551   6.2290   1.6705 -0.000000 0.000000 
1 1 1   17    0    3 f   4.2988   1.2971   28.424   13.181   37.604   16.569   12.599   21.753   5.3719   1.7436   3.2257   1.9209 -0.000000 0.000000 
1 1 1   17    0    4 o   2.8644   1.8143   4.5000   22.411   4.5000   22.411   0.0000   0.0000   2.8644   1.8143   2.8644   1.8143 -0.000000 0.000000 
1 1 1   17    0    5 o   4.5761   1.2471   29.197   12.702   13.479   17.939   45.002   17.988   3.1421   1.8006   6.0101   1.7259 -0.000000 0.000000 
1 1 1   17    0    6 o   6.3417   1.6471   48.413   18.053   48.413   18.053   0.0000   0.0000   6.3417   1.6471   6.3417   1.6471 -0.000000 0.000000 
1 1 1   17    0    7 o   4.8402   2.2820   36.025   24.926   36.025   24.926   0.0000   0.0000   4.8402   2.2820   4.8402   2.2820 -0.000000 0.000000 
1 1 1   17    0    8 o   4.5867   1.4887   33.109   16.525   17.028   28.473   41.276   20.293   3.6970   2.1994   5.4764   2.0068 -0.000000 0.000000 
1 1 1   17    0    9 o   3.0695   1.9605   3.5000   26.821   0.0000   0.0000   3.5000   26.821   3.0695   1.9605   3.0695   1.9605 -0.000000 0.000000 
1 1 1   17    0   10 o   2.9503   1.1235   1.4769   12.588   26.476   17.108 -28.0287   18.586   4.2147   1.8963   1.6860   1.2056 -0.000000 0.000000 
1 1 1   17    0   11 o   3.3817   2.1021   10.400   28.609   0.0000   0.0000   10.400   28.609   3.3817   2.1021   3.3817   2.1021 -0.000000 0.000000 
1 1 1   17    0   12 o   3.5142   2.1984  10.0000   31.792   0.0000   0.0000  10.0000   31.792   3.5142   2.1984   3.5142   2.1984 -0.000000 0.000000 
1 1 1   17    0   14 o   4.7463   1.5305   36.331   17.867   16.100   31.739   45.717   21.618   3.7259   2.2685   5.7667   2.0552 -0.000000 0.000000 
1 1 1   17    0   15 o   3.0772   2.0246  -3.3000   31.648  -3.3000   31.648   0.0000   0.0000   3.0772   2.0246   3.0772   2.0246 -0.000000 0.000000 
1 1 1   17    0   16 o   2.7211   1.8668 -18.3079   32.703 -18.3079   32.703   0.0000   0.0000   2.7211   1.8668   2.7211   1.8668 -0.000000 0.000000 
1 1 1   17    0   17 o   3.5391   2.2707   5.3152   36.480   0.0000   0.0000   5.3152   36.480   3.5391   2.2707   3.5391   2.2707 -0.000000 0.000000 
1 1 1   17    0   18 f   3.7445   1.5841   20.445   20.599   23.300   33.501   18.709   26.121   3.9269   2.3611   3.5620   2.1125 -0.000000 0.000000 
1 1 1   17    0   19 f   1.9305   1.3893 -37.7736   26.397   0.0000   0.0000 -37.7736   26.397   1.9305   1.3893   1.9305   1.3893 -0.000000 0.000000 
1 1 1   17    0   20 f   3.3685   2.0567   15.743   26.252   15.743   26.252   0.0000   0.0000   3.3685   2.0567   3.3685   2.0567 -0.000000 0.000000 
1 1 1   17    0   21 o   2.5622   1.8035 -26.9000   36.201 -26.9000   36.201   0.0000   0.0000   2.5622   1.8035   2.5622   1.8035 -0.000000 0.000000 
1 1 1   17    0   22 o   3.4322   2.1522   18.318   30.659   0.0000   0.0000   18.318   30.659   3.4322   2.1522   3.4322   2.1522 -0.000000 0.000000 
1 1 1   17    1    1 f   6.6989   0.8693   47.948   11.071   43.984   17.482   50.603   14.306   6.3697   1.4096   7.0280   1.0178 -0.6583800 1.738620 
1 1 1   17    1    2 o   4.9756   1.1812   25.925   13.442   29.093   15.847   17.800   25.381   5.1823   1.4643   4.7688   1.8540 0.4135818 2.362474 
1 1 1   17    1    3 o   5.1196   0.9605   21.808   9.9258   49.215   18.613   10.916   11.733   6.7180   1.4292   3.5211   1.2834 3.196870 1.920900 
1 1 1   17    1    4 f   8.1642   0.8950   70.242   13.960   52.717   19.010   90.750   20.565   6.9586   1.4142   9.3699   1.0974 -2.411256 1.790011 
1 1 1   17    1    5 o   4.2110   1.0022   17.701   9.8453   16.949   15.824   18.176   12.576   4.2287   1.4967   4.1932   1.3332 0.3545904E-01 2.004376 
1 1 1   17    1    6 f   8.0562   0.7819   62.130   12.071   51.742   14.715   83.504   21.108   7.1097   1.0348   9.0026   1.1723 -1.892921 1.563724 
1 1 1   17    1    7 o   7.5490   0.9319   60.410   13.669   66.325   19.009   54.079   19.668   8.0199   1.1851   7.0782   1.4384 0.9417272 1.863735 
1 1 1   17    1    8 o   5.1587   1.0007   29.298   11.555   42.364   15.453   12.730   17.401   6.2826   1.2735   4.0347   1.5440 2.247851 2.001374 
1 1 1   17    1    9 o   7.1157   1.0114   51.715   14.393   51.715   14.393   0.0000   0.0000   7.1157   1.0114  ?   ?       ?      ? 
1 1 1   17    1   10 o   4.9772   1.1891   22.620   12.481   19.790   14.312   31.600   25.498   4.3984   1.4248   5.5560   1.9042 -1.157616 2.378268 
1 1 1   17    1   11 o   3.4168   1.0349   0.0186   12.291   6.9453   20.101  -4.1176   15.533   3.8746   1.5994   2.9589   1.3138 0.9156675 2.069805 
1 1 1   17    1   12 o   5.6224   1.1588   34.872   14.495   21.065   21.417   46.541   19.689   4.7447   1.7333   6.5001   1.5384 -1.755314 2.317527 
1 1 1   17    1   13 o   6.2783   1.2253   30.414   14.801   16.033   16.799   80.300   31.288   4.1862   1.5342   8.3704   1.9110 -4.184217 2.450647 
1 1 1   17    1   14 f   6.7245   1.0843   51.407   14.327   40.301   21.337   60.524   19.333   5.9800   1.7023   7.4690   1.3436 -1.488990 2.168682 
1 1 1   17    1   15 o   7.7422   1.2300   65.706   17.569   62.900   32.335   66.881   20.927   7.4557   2.0863   8.0288   1.3033 -0.5730209 2.459926 
1 1 1   17    1   16 f   6.0476   1.3639   24.911   19.773   81.992   36.180   0.6015   23.611   8.2674   2.1632   3.8278   1.6617 4.439582 2.727714 
1 1 1   17    1   17 f   5.0171   1.0850   16.992   14.077  -5.9123   18.009   52.965   22.569   3.1350   1.4017   6.8992   1.6565 -3.764277 2.170023 
1 1 1   17    1   18 f   3.4645   1.0692   1.3207   13.780   0.7815   17.940   2.0966   21.522   3.3059   1.4417   3.6230   1.5795 -0.3170955 2.138497 
1 1 1   17    1   19 o   5.8509   1.2461   47.148   15.850   43.545   23.127   50.339   21.765   5.5858   1.8113   6.1160   1.7118 -0.5301733 2.492226 
1 1 1   17    1   20 o   4.5135   1.2197   21.462   16.269   31.874   21.033   5.9530   25.670   5.0912   1.7296   3.9359   1.7202 1.155301 2.439362 
1 1 1   17    1   21 o   5.4676   1.1773   35.172   16.812   5.0989   23.227   68.266   24.366   3.6789   1.6213   7.2563   1.7074 -3.577439 2.354528 
1 1 1   17    1   22 f   3.4093   1.1461 -14.6972   21.034 -12.6630   32.167 -16.2166   27.800   3.5582   1.6868   3.2605   1.5521 0.2976241 2.292224 
1 1 1   17    2    0 o   5.1093   2.1932   38.781   22.949   0.0000   0.0000   38.781   22.949   5.1093   2.1932   5.1093   2.1932 -0.000000 0.000000 
1 1 1   17    2    1 o   5.0870   1.0503   19.810   9.6446   13.685   10.699   46.360   22.276   3.7098   1.2335   6.4642   1.7003 -2.754372 2.100551 
1 1 1   17    2    2 o   4.8815   1.1125   26.027   11.376   13.100   26.245   29.018   12.624   4.5780   1.8509   5.1850   1.2350 -0.6069331 2.225068 
1 1 1   17    2    3 o   6.7025   0.9463   48.579   12.417   31.026   17.234   67.528   17.907   5.3249   1.5344   8.0800   1.1081 -2.755081 1.892688 
1 1 1   17    2    4 o   4.1245   1.1295   5.8653   12.250   29.000   24.458  -1.8817   14.153   5.3230   1.8627   2.9260   1.2781 2.396983 2.259047 
1 1 1   17    2    5 o   5.9787   0.9199   40.924   10.736   50.790   13.717   25.321   17.249   7.0487   0.9730   4.9086   1.5614 2.140083 1.839792 
1 1 1   17    2    6 o   7.7881   0.6472   61.585   9.9064   62.727   15.575   60.809   12.838   7.8361   0.9938   7.7402   0.8293 0.9597635E-01 1.294349 
1 1 1   17    2    7 o   6.0038   0.7721   37.877   9.0170   34.092   13.059   41.325   12.465   5.6484   1.1934   6.3593   0.9801 -0.7108569 1.544285 
1 1 1   17    2    8 o   5.1431   1.1422   28.156   13.089   28.302   18.329   28.003   18.697   5.1507   1.6057   5.1355   1.6248 0.1524258E-01 2.284406 
1 1 1   17    2    9 o   6.7555   1.0929   38.811   12.461   29.853   13.945   74.300   27.756   5.2720   1.3243   8.2390   1.7390 -2.967009 2.185879 
1 1 1   17    2   10 o   7.6862   0.7302   58.685   11.040   74.398   17.518   48.333   14.219   8.5125   1.0290   6.8599   1.0364 1.652596 1.460429 
1 1 1   17    2   11 f   4.8657   1.0704   21.341   12.486   6.7483   16.366   41.664   19.314   3.5915   1.4582   6.1400   1.5674 -2.548454 2.140851 
1 1 1   17    2   12 o   5.4152   1.0755   27.772   11.533   46.737   21.224   19.826   13.739   6.4741   1.6379   4.3564   1.3944 2.117662 2.151047 
1 1 1   17    2   13 o   3.8820   1.1054   9.6960   12.742   16.353   14.162 -18.6000   29.198   4.0938   1.4183   3.6703   1.6958 0.4234667 2.210713 
1 1 1   17    2   14 o   4.4876   1.3016   12.379   15.809   15.700   34.876   11.520   17.736   5.0406   2.0958   3.9346   1.5442 1.106047 2.603274 
1 1 1   17    2   15 o   4.2515   1.1897   11.308   14.681   8.7138   18.730   15.440   23.642   3.9128   1.5700   4.5901   1.7880 -0.6772366 2.379457 
1 1 1   17    2   16 o   4.7807   1.9925   13.800   31.626   0.0000   0.0000   13.800   31.626  ?   ?    4.7807   1.9925      ?      ? 
1 1 1   17    2   17 o   6.1337   1.1729   40.097   14.771   29.701   19.142   55.393   23.221   5.2341   1.6425   7.0333   1.6748 -1.799242 2.345791 
1 1 1   17    2   18 o   4.3333   1.2494   11.093   19.079   28.884   23.502 -23.3000   32.676   5.0430   1.8197   3.6236   1.7125 1.419410 2.498794 
1 1 1   17    2   19 o   3.4311   1.1140  -4.2574   17.569   2.2403   24.275 -11.4054   25.461   3.5964   1.6163   3.2657   1.5335 0.3307278 2.228029 
1 1 1   17    2   20 o   4.8729   1.2816   28.215   16.568   25.297   22.008   32.032   25.171   4.6681   1.7476   5.0778   1.8752 -0.4097123 2.563277 
1 1 1   17    2   21 o   4.7526   1.4497   23.954   23.683   22.777   28.198   26.773   43.637   4.5500   1.8876   4.9551   2.2009 -0.4051590 2.899494 
1 1 1   17    2   22 f   5.6645   1.3654   46.545   18.765   38.504   26.378   54.785   26.702   5.2007   1.9198   6.1283   1.9420 -0.9275651 2.730800 
1 1 1   17    3    1 o   7.2006   1.3424   55.895   18.621   55.895   18.621   0.0000   0.0000   7.2006   1.3424  ?   ?       ?      ? 
1 1 1   17    3    2 o   4.0596   1.0524   12.688   12.462  -5.7089   19.807   24.742   16.032   3.3052   1.4745   4.8141   1.5019 -1.508962 2.104729 
1 1 1   17    3    3 o   4.9236   1.0645   22.266   11.967   10.220   15.240   41.636   19.326   3.7150   1.4388   6.1322   1.5693 -2.417208 2.129004 
1 1 1   17    3    4 o   4.8951   0.8847   25.744   8.9604   17.070   12.595   34.633   12.751   4.0950   1.3372   5.6952   1.1589 -1.600154 1.769449 
1 1 1   17    3    5 o   3.2827   1.0278   0.2063   11.146   5.6040   11.973 -34.9000   30.533   3.1524   1.2586   3.4130   1.6252 -0.2606020 2.055610 
1 1 1   17    3    6 o   5.7959   1.0288   40.518   12.389   15.946   23.125   50.410   14.672   4.5748   1.7721   7.0170   1.0455 -2.442173 2.057542 
1 1 1   17    3    7 o   3.8627   0.9087   14.851   8.2414   16.474   11.462   13.113   11.859   4.0037   1.2728   3.7216   1.2973 0.2821138 1.817403 
1 1 1   17    3    8 o   5.6619   0.9933   35.241   11.524   46.271   15.994   23.333   16.619   6.5816   1.2610   4.7421   1.5352 1.839558 1.986696 
1 1 1   17    3    9 f   3.3905   1.0605  -3.2174   13.415 -17.1000   25.609   2.0334   15.750   3.4718   1.5984   3.3091   1.3943 0.1626868 2.121093 
1 1 1   17    3   10 f   4.4238   1.1239   19.258   13.049   25.717   15.857   5.7089   22.965   4.8567   1.4902   3.9909   1.6828 0.8657839 2.247725 
1 1 1   17    3   11 o   6.4061   1.3140   35.684   17.129   75.100   32.636   20.700   20.123   8.1292   2.0170   4.6831   1.6846 3.446070 2.627917 
1 1 1   17    3   12 o   5.1131   1.1111   27.519   13.790   9.0418   20.332   43.260   18.766   3.9862   1.6227   6.2399   1.5182 -2.253696 2.222161 
1 1 1   17    3   13 o   3.7561   0.9952   11.544   10.118   13.236   14.342   9.8660   14.277   3.8779   1.4181   3.6343   1.3966 0.2435813 1.990372 
1 1 1   17    3   14 o   6.5805   1.1499   47.636   14.906   39.282   19.248   60.155   23.562   5.8901   1.5948   7.2709   1.6572 -1.380742 2.299898 
1 1 1   17    3   15 o   4.2322   1.9213 -15.8000   35.333 -15.8000   35.333   0.0000   0.0000   4.2322   1.9213  ?   ?       ?      ? 
1 1 1   17    3   16 o   3.9990   1.2768 -17.3883   19.933 -32.3495   23.651   19.292   37.033   2.8408   1.3727   5.1572   2.1533 -2.316468 2.553630 
1 1 1   17    3   17 f   4.2249   1.1936   9.3423   15.360  -0.6199   19.711   24.746   24.510   3.4615   1.5103   4.9883   1.8488 -1.526792 2.387236 
1 1 1   17    3   18 o   4.7797   1.2106   24.148   15.114   13.921   20.664   35.913   22.163   4.1056   1.6485   5.4539   1.7735 -1.348302 2.421282 
1 1 1   17    3   19 o   6.0996   1.6802   47.971   21.152   47.971   21.152   0.0000   0.0000   6.0996   1.6802  ?   ?       ?      ? 
1 1 1   17    3   20 o   5.6785   1.1194   42.881   15.392   62.750   19.906   13.337   24.274   7.2590   1.4220   4.0980   1.7291 3.161065 2.238726 
1 1 1   17    3   21 o   4.8421   1.3127   30.669   17.811   34.492   21.516   22.343   31.750   5.0989   1.7492   4.5854   1.9578 0.5134711 2.625350 
1 1 1   17    3   22 o   7.5064   1.3712   67.786   19.001   51.932   22.112  112.538   37.150   6.2543   1.7160   8.7586   2.1392 -2.504236 2.742388 
1 1 1   17    4    0 o   4.2839   2.0265   28.249   19.674   0.0000   0.0000   28.249   19.674   4.2839   2.0265   4.2839   2.0265 -0.000000 0.000000 
1 1 1   17    4    1 o   7.7089   1.0076   64.580   13.320   65.474   15.545   62.109   25.836   7.9868   0.9732   7.4309   1.7647 0.5558691 2.015234 
1 1 1   17    4    2 o   4.5894   1.0556   22.993   10.135   25.977   11.097   8.0000   24.875   4.9161   1.1493   4.2627   1.7710 0.6534429 2.111235 
1 1 1   17    4    3 f   7.2631   0.6536   53.233   9.4373   46.889   12.603   61.333   14.239   6.7753   0.9300   7.7510   0.9186 -0.9756541 1.307177 
1 1 1   17    4    4 o   6.5886   1.5543   47.480   20.150   0.0000   0.0000   47.480   20.150  ?   ?    6.5886   1.5543      ?      ? 
1 1 1   17    4    5 o   6.1343   0.7640   39.947   8.9643   34.725   13.604   43.955   11.918   5.6972   1.2299   6.5714   0.9068 -0.8741693 1.528084 
1 1 1   17    4    6 o   5.6875   1.3654   34.984   15.335   0.0000   0.0000   34.984   15.335  ?   ?    5.6875   1.3654      ?      ? 
1 1 1   17    4    7 o   4.9550   0.9498   22.927   12.276  -6.3061   17.770   49.614   16.978   3.1049   1.3900   6.8051   1.2948 -3.700203 1.899658 
1 1 1   17    4    8 o   4.2150   1.0293   14.887   9.8816   10.777   11.765   24.734   18.209   3.5278   1.2852   4.9021   1.6082 -1.374301 2.058645 
1 1 1   17    4    9 f   5.2624   0.9877   28.217   10.717   19.231   13.974   41.051   16.699   4.3482   1.4078   6.1765   1.3859 -1.828287 1.975483 
1 1 1   17    4   10 o   4.5519   1.1046   19.817   11.868   14.406   14.857   29.355   19.727   3.9413   1.4430   5.1625   1.6728 -1.221204 2.209188 
1 1 1   17    4   11 o   4.0035   1.1296   10.023   13.474   10.005   17.561   10.049   21.010   3.8830   1.5325   4.1239   1.6600 -0.2409177 2.259202 
1 1 1   17    4   12 o   5.0155   1.1577   27.303   13.238   28.271   17.099   25.855   20.917   5.0659   1.5462   4.9650   1.7234 0.1008410 2.315369 
1 1 1   17    4   13 f   6.5164   0.9224   41.373   11.748   22.994   14.844   72.180   19.218   4.6680   1.4434   8.3647   1.1488 -3.696701 1.844740 
1 1 1   17    4   14 o   5.4211   1.0921   32.619   12.745   23.160   17.846   42.464   18.207   4.6882   1.5932   6.1540   1.4942 -1.465827 2.184249 
1 1 1   17    4   15 o   5.4139   1.5654   31.500   17.910   0.0000   0.0000   31.500   17.910  ?   ?    5.4139   1.5654      ?      ? 
1 1 1   17    4   16 o   5.3788   1.1183   32.342   15.011   52.764   19.807   4.7863   23.008   6.8442   1.4893   3.9133   1.6686 2.930876 2.236600 
1 1 1   17    4   17 o   3.7826   1.0640   6.2809   13.569   23.860   18.719 -13.1827   19.697   4.6282   1.6290   2.9370   1.3692 1.691213 2.127953 
1 1 1   17    4   18 o   4.7459   1.4704   15.513   26.292   15.158   33.945   16.044   41.568   4.6153   1.9980   4.8765   2.1579 -0.2612391 2.940830 
1 1 1   17    4   19 o   4.8752   1.4716   19.251   25.142   10.434   33.086   31.301   38.678   4.4478   1.9482   5.3027   2.2062 -0.8548880 2.943232 
1 1 1   17    4   20 f   4.1560   1.1511   18.313   15.036  -0.9239   25.670   28.360   18.552   3.5861   1.6317   4.7259   1.6240 -1.139838 2.302195 
1 1 1   17    4   21 o   3.3686   1.1543 -20.4270   19.949 -14.6000   40.506 -22.2930   22.922   3.8981   1.8606   2.8390   1.3667 1.059087 2.308614 
1 1 1   17    4   22 o   5.3968   1.4277   41.252   23.914   59.961   28.952   1.0827   42.423   6.4529   2.0192   4.3408   2.0189 2.112108 2.855321 
1 1 1   17    5    0 o   7.7851   1.2296   65.937   17.716   0.0000   0.0000   65.937   17.716   7.7851   1.2296   7.7851   1.2296 -0.000000 0.000000 
1 1 1   17    5    1 o   8.7597   1.7322   84.649   29.272   0.0000   0.0000   84.649   29.272  ?   ?    8.7597   1.7322      ?      ? 
1 1 1   17    5    2 o   5.5520   1.1920   31.950   13.952   27.748   17.379   39.569   23.401   5.0971   1.5594   6.0069   1.8034 -0.9097624 2.384101 
1 1 1   17    5    3 o   6.5916   0.9294   43.378   11.465   34.289   14.164   60.652   19.527   5.6468   1.2833   7.5364   1.3449 -1.889585 1.858896 
1 1 1   17    5    4 o   6.4221   0.8529   42.800   9.8559   44.630   18.016   42.019   11.774   6.4205   1.4387   6.4238   0.9164 -0.3333569E-02 1.705757 
1 1 1   17    5    5 o   4.2289   1.1485   8.0498   12.798   28.100   24.441   0.4759   15.022   5.3115   1.8619   3.1463   1.3451 2.165259 2.296900 
1 1 1   17    5    6 o   8.3206   0.8553   61.312   12.572   51.186   14.294   95.900   26.419   7.0672   1.0113   9.5740   1.3797 -2.506781 1.710678 
1 1 1   17    5    7 o   4.9843   1.0353   8.2587   12.524   59.600   24.216 -10.4895   14.633   7.3522   1.6832   2.6164   1.2060 4.735723 2.070588 
1 1 1   17    5    8 o   3.6250   1.0725   3.0254   13.233  -4.7246   20.242   8.8099   17.488   3.4185   1.5096   3.8315   1.5239 -0.4130354 2.145013 
1 1 1   17    5    9 f   4.5884   0.9866   21.114   10.809   34.729   15.302   7.5509   15.272   5.6335   1.3711   3.5433   1.4191 2.090202 1.973229 
1 1 1   17    5   10 o   2.8250   1.2425  -2.7104   13.581  -2.7104   13.581   0.0000   0.0000   2.8250   1.2425  ?   ?       ?      ? 
1 1 1   17    5   11 o   7.7897   0.8488   64.352   12.791   56.385   18.440   71.740   17.757   7.2385   1.3225   8.3410   1.0645 -1.102528 1.697679 
1 1 1   17    5   12 o   5.2857   1.0385   30.483   11.296   32.895   17.183   28.647   14.991   5.4571   1.5187   5.1142   1.4168 0.3429723 2.076978 
1 1 1   17    5   13 o   3.7792   0.9888   8.4002   10.654  -2.6361   14.081   23.181   16.296   2.8735   1.2645   4.6849   1.5206 -1.811389 1.977628 
1 1 1   17    5   14 f   4.7728   1.0354   12.351   14.062   50.296   21.175 -17.5859   18.808   6.7351   1.5963   2.8106   1.3192 3.924552 2.070878 
1 1 1   17    5   15 o   4.8625   1.2329   21.872   15.367   14.750   20.658   30.693   22.992   4.3360   1.6763   5.3891   1.8085 -1.053067 2.465837 
1 1 1   17    5   16 o   5.4691   1.3273   32.141   17.401   37.063   21.044   21.500   30.945   5.7768   1.7045   5.1613   2.0352 0.6155100 2.654675 
1 1 1   17    5   17 f   6.2906   1.2180   47.529   17.352   79.446   26.008   21.924   23.294   8.0456   1.6709   4.5356   1.7726 3.510015 2.435979 
1 1 1   17    5   18 o   4.3144   1.3316   13.305   20.743   11.532   25.467   16.800   35.750   4.0542   1.7428   4.5746   2.0139 -0.5204339 2.663260 
1 1 1   17    5   19 o   5.1421   1.7782   31.605   22.258   31.605   22.258   0.0000   0.0000   5.1421   1.7782  ?   ?       ?      ? 
1 1 1   17    5   20 o   3.3840   1.0727  -1.2981   15.412 -12.7908   21.719   10.359   21.874   2.9847   1.4061   3.7832   1.6204 -0.7985809 2.145422 
1 1 1   17    5   21 o   4.1700   1.3083   11.993   22.114   23.322   30.928   0.1433   31.632   4.5109   1.9293   3.8290   1.7677 0.6818326 2.616657 
1 1 1   17    6    0 o   2.6322   1.5963   6.9885   15.578   6.9885   15.578   0.0000   0.0000   2.6322   1.5963   2.6322   1.5963 -0.000000 0.000000 
1 1 1   17    6    1 o   3.5750   1.0206   5.5361   11.760   13.234   15.405  -5.2168   18.206   3.9519   1.4655   3.1980   1.4210 0.7538350 2.041297 
1 1 1   17    6    2 o   3.8841   1.0118   12.523   10.050   10.896   12.607   15.361   16.645   3.5954   1.3273   4.1728   1.5275 -0.5774071 2.023539 
1 1 1   17    6    4 o   4.9642   1.0256   24.988   12.619   2.3623   18.819   43.475   17.011   3.5835   1.5178   6.3450   1.3798 -2.761405 2.051258 
1 1 1   17    6    5 f   4.4033   1.1306   17.007   12.767   22.836   19.833   12.882   16.684   4.8076   1.6777   3.9990   1.5162 0.8085971 2.261283 
1 1 1   17    6    6 o   3.6849   1.1122   1.6855   13.944   4.0000   23.328   0.3988   17.393   4.0065   1.6930   3.3634   1.4428 0.6431115 2.224439 
1 1 1   17    6    7 o   3.3110   0.9803   2.9562   10.760   5.2939   13.650  -0.8807   17.488   3.2963   1.3341   3.3256   1.4368 -0.2927947E-01 1.960671 
1 1 1   17    6    8 o   6.7570   0.9001   46.099   11.354   59.318   19.233   39.027   14.066   7.4588   1.3384   6.0552   1.2039 1.403601 1.800242 
1 1 1   17    6    9 o   5.9766   0.9665   39.573   11.426   49.851   16.325   29.705   15.997   6.7804   1.2499   5.1728   1.4745 1.607677 1.932991 
1 1 1   17    6   10 o   6.5226   0.9303   44.842   11.392   44.255   14.089   45.951   19.361   6.5631   1.0733   6.4822   1.5198 0.8084488E-01 1.860590 
1 1 1   17    6   11 o   3.8261   1.0855   8.8757   12.917   1.6428   19.331   14.710   17.362   3.5433   1.5206   4.1089   1.5494 -0.5656130 2.170904 
1 1 1   17    6   12 o   3.6959   0.9868   1.3654   11.481 -15.5126   15.012   25.145   17.819   2.4830   1.1695   4.9089   1.5898 -2.425936 1.973617 
1 1 1   17    6   13 o   5.3015   1.1823   30.550   13.867   36.777   21.646   26.216   18.059   5.6916   1.7402   4.9114   1.6010 0.7801385 2.364647 
1 1 1   17    6   14 o   4.3941   1.1516   15.939   14.013   24.084   17.878   2.9628   22.565   4.8592   1.5935   3.9291   1.6630 0.9301178 2.303173 
1 1 1   17    6   15 o   4.5876   1.2314   19.475   15.571   20.488   22.317   18.513   21.737   4.6550   1.7563   4.5201   1.7266 0.1348419 2.462861 
1 1 1   17    6   16 f   4.6203   1.1606   19.740   13.681   28.576   20.304   12.392   18.515   5.1773   1.6981   4.0633   1.5825 1.114038 2.321166 
1 1 1   17    6   17 o   6.4743   1.4131   48.077   17.783   48.077   17.783   0.0000   0.0000   6.4743   1.4131  ?   ?       ?      ? 
1 1 1   17    6   18 o   4.4633   1.2747   23.798   18.742   33.623   21.103 -12.9000   40.785   5.0022   1.7314   3.9244   1.8714 1.077785 2.549475 
1 1 1   17    6   19 o   2.7839   0.9364 -18.8870   14.228 -15.2405   18.935 -23.6159   21.563   2.7813   1.3111   2.7865   1.3374 -0.5205631E-02 1.872861 
1 1 1   17    6   20 o   6.1820   1.1165   47.699   15.912   17.401   21.836   82.007   23.236   4.1427   1.6835   8.2212   1.4670 -4.078489 2.232971 
1 1 1   17    6   21 o   4.0587   1.1514   6.7820   17.008 -25.6403   23.732   41.020   24.388   2.7979   1.3575   5.3195   1.8601 -2.521663 2.302783 
1 1 1   17    7    1 o   4.9711   1.0739   27.090   11.937   32.959   14.795   16.142   20.205   5.5236   1.3505   4.4186   1.6702 1.104990 2.147852 
1 1 1   17    7    2 o   4.6660   1.0047   22.026   10.051   28.378   16.230   18.074   12.801   5.1351   1.4917   4.1969   1.3462 0.9382401 2.009369 
1 1 1   17    7    3 o   5.8058   1.1172   38.639   14.370   52.917   18.535   17.127   22.751   7.0101   1.3711   4.6016   1.7643 2.408550 2.234462 
1 1 1   17    7    4 o   3.1197   0.9021   3.7301   9.2263 -12.0084   17.355   9.9307   10.893   2.8515   1.3139   3.3879   1.2363 -0.5363753 1.804160 
1 1 1   17    7    5 o   5.7001   1.0767   35.483   12.772   44.456   17.891   26.156   18.239   6.4023   1.4329   4.9979   1.6073 1.404398 2.153312 
1 1 1   17    7    6 o   5.5083   0.9619   34.682   10.611   20.989   18.870   41.013   12.831   4.6756   1.6362   6.3410   1.0118 -1.665354 1.923715 
1 1 1   17    7    7 f   8.7149   0.8704   76.988   15.033   68.625   19.708   88.626   23.248   8.1635   1.2071   9.2664   1.2544 -1.102946 1.740854 
1 1 1   17    7    8 o   6.5878   1.1229   49.631   14.659   54.929   19.955   43.419   21.606   7.0218   1.4681   6.1539   1.6995 0.8679113 2.245803 
1 1 1   17    7    9 o   4.5299   1.0061   21.270   9.9891   20.636   12.807   22.256   15.962   4.4221   1.3356   4.6377   1.5049 -0.2155786 2.012105 
1 1 1   17    7   10 o   5.6194   1.1586   31.626   13.403   23.426   16.426   47.969   23.187   4.7135   1.5263   6.5253   1.7435 -1.811764 2.317189 
1 1 1   17    7   11 f   4.6582   1.1269   21.982   12.962   28.267   17.342   14.026   19.512   5.1014   1.5572   4.2150   1.6292 0.8863902 2.253713 
1 1 1   17    7   12 o   4.6519   1.2153   19.492   15.045   14.111   20.565   25.688   22.069   4.2775   1.6672   5.0263   1.7688 -0.7487473 2.430670 
1 1 1   17    7   13 o   3.2979   1.0163 -11.0035   14.162   11.402   19.617 -35.3895   20.465   4.0678   1.6152   2.5280   1.2341 1.539791 2.032690 
1 1 1   17    7   14 o   3.3900   1.0285   0.2544   12.572  -9.1702   20.578   5.8676   15.881   3.2649   1.4758   3.5151   1.4329 -0.2501297 2.056961 
1 1 1   17    7   15 o   5.3587   1.1076   28.487   14.184   7.8393   19.091   53.929   21.191   3.8073   1.5637   6.9101   1.5692 -3.102813 2.215255 
1 1 1   17    7   16 o   5.2398   1.2322   31.553   15.246   22.650   20.207   43.319   23.230   4.5687   1.6813   5.9109   1.8018 -1.342158 2.464435 
1 1 1   17    7   17 o   4.2583   1.1104   19.272   12.778   24.655   16.850   11.988   19.603   4.6100   1.5481   3.9067   1.5922 0.7033088 2.220743 
1 1 1   17    7   18 o   5.0625   1.4718   24.694   19.504   44.293   46.046   20.409   21.532   5.7294   2.3974   4.3955   1.7080 1.333822 2.943564 
1 1 1   17    7   19 o   6.3935   1.3571   59.216   19.807   40.300   32.752   70.123   24.871   5.3937   2.1035   7.3933   1.7152 -1.999578 2.714171 
1 1 1   17    7   20 o   3.8500   1.1973   5.2097   18.579 -10.9652   27.592   18.626   25.129   3.4180   1.6022   4.2821   1.7796 -0.8641315 2.394627 
1 1 1   17    7   21 o   3.2642   1.0254  -1.4846   14.169   10.881   18.831 -17.6227   21.512   3.6779   1.5355   2.8505   1.3593 0.8273599 2.050716 
1 1 1   17    8    0 o   7.5373   1.5090   72.110   19.863   82.300   27.699   61.322   28.500   8.3713   1.8973   6.7032   2.3471 -0.000000 0.000000 
1 1 1   17    8    1 o   7.2045   1.0825   64.849   14.812   81.682   18.091   30.612   25.799   8.9272   1.0132   5.4818   1.9134 3.445418 2.165099 
1 1 1   17    8    2 o   5.4315   1.0268   31.939   11.830   43.685   16.699   20.103   16.763   6.3610   1.3541   4.5020   1.5440 1.858989 2.053655 
1 1 1   17    8    3 o   4.6524   1.0085   19.605   11.515   38.126   16.981   3.8396   15.667   5.9209   1.4464   3.3839   1.4057 2.537049 2.016916 
1 1 1   17    8    4 o   3.7015   1.1019   5.1278   12.529   8.5646   14.207  -6.9000   26.577   3.5514   1.3853   3.8515   1.7139 -0.3001242 2.203726 
1 1 1   17    8    5 o   6.2543   1.0708   32.416   13.200   74.900   24.860   15.736   15.577   8.3542   1.5448   4.1543   1.4834 4.199910 2.141666 
1 1 1   17    8    6 o   4.1423   1.0849   14.465   12.001   11.000   16.772   18.101   17.179   3.8962   1.5092   4.3883   1.5588 -0.4921234 2.169719 
1 1 1   17    8    7 o   6.2224   1.0104   44.863   12.564   54.306   16.187   30.556   19.925   7.1992   1.1242   5.2455   1.6792 1.953654 2.020807 
1 1 1   17    8    8 f   5.2235   1.1051   31.700   11.881   12.800   26.896   36.282   13.243   4.6172   1.8712   5.8298   1.1763 -1.212521 2.210260 
1 1 1   17    8    9 o   5.5096   1.0767   30.580   13.369   53.421   20.090   12.425   17.911   6.9851   1.4838   4.0342   1.5605 2.950871 2.153336 
1 1 1   17    8   10 o   4.6145   1.1292   20.272   13.539   32.534   18.891   7.3204   19.414   5.4073   1.6196   3.8217   1.5741 1.585684 2.258492 
1 1 1   17    8   11 o   6.8147   1.2362   27.682   14.629  104.900   36.848   13.232   15.939   9.6542   1.9749   3.9752   1.4874 5.679008 2.472411 
1 1 1   17    8   12 o   4.9124   1.0776   26.409   11.806   31.345   16.769   21.559   16.624   5.2926   1.5100   4.5323   1.5377 0.7602558 2.155112 
1 1 1   17    8   13 o   4.5428   1.2470   16.908   14.193   21.564   15.363 -10.2000   37.072   4.5885   1.4751   4.4971   2.0109 0.9135151E-01 2.493962 
1 1 1   17    8   14 o   3.7852   1.0869   7.0930   12.960   0.4654   17.167   15.876   19.762   3.2904   1.4226   4.2800   1.6436 -0.9896667 2.173733 
1 1 1   17    8   15 o   5.3261   1.8931   28.610   25.341   28.610   25.341   0.0000   0.0000   5.3261   1.8931  ?   ?       ?      ? 
1 1 1   17    8   16 o   4.9978   1.3944   19.482   19.407   7.4161   23.172   47.837   35.521   3.9310   1.6753   6.0646   2.2296 -2.133590 2.788857 
1 1 1   17    8   17 f   4.3984   1.8656   19.439   28.498   0.0000   0.0000   19.439   28.498  ?   ?    4.3984   1.8656      ?      ? 
1 1 1   17    8   18 o   5.1661   1.2118   32.105   14.714   27.870   21.494   35.840   20.186   4.8997   1.7433   5.4325   1.6838 -0.5327845 2.423621 
1 1 1   17    8   19 o   3.4303   1.1348  -6.7316   17.750  -6.0628   21.009  -8.4000   33.182   3.1317   1.4440   3.7290   1.7509 -0.5973456 2.269523 
1 1 1   17    8   20 o   3.8105   1.2581  -2.0354   19.746   12.107   41.356  -6.2114   22.473   4.4178   2.0329   3.2031   1.4827 1.214703 2.516195 
1 1 1   17    9    0 o   2.8667   1.7816   6.2995   20.541   6.2995   20.541   0.0000   0.0000   2.8667   1.7816   2.8667   1.7816 -0.000000 0.000000 
1 1 1   17    9    1 o   4.7013   1.6487   21.261   19.165   0.0000   0.0000   21.261   19.165  ?   ?    4.7013   1.6487      ?      ? 
1 1 1   17    9    2 o   5.1258   1.2698   24.589   14.216   24.302   16.106   25.600   30.252   4.8249   1.5054   5.4267   2.0455 -0.6017785 2.539695 
1 1 1   17    9    3 o   6.2369   1.1165   43.593   13.995   32.974   22.309   50.485   17.971   5.5944   1.7754   6.8794   1.3544 -1.285043 2.232994 
1 1 1   17    9    4 o   4.6859   1.5991   21.726   17.980   0.0000   0.0000   21.726   17.980  ?   ?    4.6859   1.5991      ?      ? 
1 1 1   17    9    5 o   4.3657   1.6082   17.587   18.493   0.0000   0.0000   17.587   18.493  ?   ?    4.3657   1.6082      ?      ? 
1 1 1   17    9    6 o   5.1097   1.2023   25.031   14.875   42.817   23.172   12.564   19.400   6.1225   1.7836   4.0970   1.6127 2.025509 2.404570 
1 1 1   17    9    7 o   5.7747   0.9090   27.979   11.718   4.8407   14.618   69.591   19.603   3.3447   1.3704   8.2047   1.1946 -4.859998 1.817952 
1 1 1   17    9    8 o   3.5467   1.0460   4.3020   12.268   3.5094   16.434   5.2999   18.439   3.4175   1.4313   3.6760   1.5258 -0.2584848 2.092057 
1 1 1   17    9    9 o   3.8709   1.1081   2.4414   13.682  -9.5878   17.221   23.033   22.531   2.8957   1.3249   4.8461   1.7766 -1.950346 2.216223 
1 1 1   17    9   10 o   4.5461   1.2263   17.098   12.153   18.142   13.053   10.300   33.313   4.2095   1.3603   4.8827   2.0408 -0.6732130 2.452622 
1 1 1   17    9   11 o   5.2049   1.7440   29.519   21.381   0.0000   0.0000   29.519   21.381  ?   ?    5.2049   1.7440      ?      ? 
1 1 1   17    9   12 o   5.5447   1.0705   32.864   12.655   45.264   18.137   21.099   17.666   6.4676   1.4392   4.6218   1.5850 1.845784 2.140912 
1 1 1   17    9   13 o   7.5784   1.1176   63.596   16.302   65.397   21.867   61.342   24.459   7.7473   1.4649   7.4096   1.6882 0.3377304 2.235155 
1 1 1   17    9   14 f   4.0007   1.1507   8.7594   14.714   0.5722   22.208   15.166   19.645   3.7304   1.6155   4.2710   1.6390 -0.5406027 2.301330 
1 1 1   17    9   15 f   3.5891   1.1174   1.7024   15.374   1.5795   20.069   1.8771   23.919   3.4592   1.5162   3.7190   1.6417 -0.2597950 2.234765 
1 1 1   17    9   16 f   5.8036   1.9203   43.261   25.944   0.0000   0.0000   43.261   25.944  ?   ?    5.8036   1.9203      ?      ? 
1 1 1   17    9   17 o   4.8090   1.3173   27.519   18.082   28.884   25.082   26.041   26.092   4.8732   1.8563   4.7447   1.8695 0.1284962 2.634529 
1 1 1   17    9   18 o   4.6994   1.2737   24.718   17.586   36.616   23.979   10.872   25.868   5.3134   1.8452   4.0854   1.7563 1.227960 2.547424 
1 1 1   17    9   19 o   4.4687   1.1773   22.965   14.458   33.020   20.975   13.862   19.956   5.0335   1.7270   3.9039   1.6005 1.129572 2.354610 
1 1 1   17    9   20 o   3.7342   1.1065   11.976   13.986   8.3154   20.301   15.283   19.295   3.5899   1.5496   3.8785   1.5800 -0.2886231 2.213087 
1 1 1   17   10    0 o   4.7234   1.4965   33.129   14.487   31.200   28.337   33.812   16.856   4.4804   2.3667   4.9665   1.8321 -0.000000 0.000000 
1 1 1   17   10    1 f   9.0638   1.2191   90.316   21.351   81.600   32.208   97.150   28.518   8.5180   1.9347   9.6096   1.4838 -1.091561 2.438167 
1 1 1   17   10    2 o   6.4451   1.1612   45.261   13.200   44.941   14.938   46.400   28.195   6.4817   1.1964   6.4084   1.9905 0.7332373E-01 2.322391 
1 1 1   17   10    3 o   9.9007   0.7129   99.443   13.809  133.112   21.118   74.289   18.253   11.360   0.9295   8.4413   1.0812 2.918833 1.425778 
1 1 1   17   10    4 o   4.0046   1.1415   9.4911   13.394   15.600   23.217   6.4439   16.398   4.4649   1.7621   3.5444   1.4517 0.9205606 2.283074 
1 1 1   17   10    5 o   8.9736   1.2046   99.946   18.735   60.700   33.871  117.246   22.488   7.2690   2.1668   10.678   1.0530 -3.409279 2.409106 
1 1 1   17   10    6 o   8.4529   0.8665   77.621   13.587   63.634   21.417   87.042   17.576   7.6762   1.4481   9.2295   0.9522 -1.553251 1.733091 
1 1 1   17   10    7 o   6.6421   0.9752   49.779   11.558   53.064   13.696   41.656   21.541   7.1881   0.9527   6.0961   1.7018 1.091956 1.950335 
1 1 1   17   10    8 o   6.2106   1.0821   42.279   12.997   39.875   16.320   46.449   21.491   6.0150   1.3852   6.4062   1.6628 -0.3912859 2.164237 
1 1 1   17   10    9 o   3.3683   1.0710  -7.6676   14.875 -11.4178   23.632  -5.2067   19.143   3.4556   1.5698   3.2809   1.4575 0.1747110 2.142076 
1 1 1   17   10   10 o   3.7764   1.0384   8.2383   11.906  -2.4317   16.480   19.890   17.221   3.1086   1.3679   4.4442   1.5626 -1.335585 2.076762 
1 1 1   17   10   11 o   3.9809   1.1424   7.6260   14.497   15.120   20.310  -0.1578   20.699   4.3465   1.6669   3.6152   1.5626 0.7312930 2.284786 
1 1 1   17   10   12 o   6.8385   1.3384   55.061   18.799   62.740   22.537   37.502   34.081   7.5941   1.5366   6.0829   2.1918 1.511232 2.676821 
1 1 1   17   10   13 o   5.5075   1.1545   26.776   19.185   68.147   25.025 -32.2000   29.879   7.6903   1.6745   3.3247   1.5899 4.365654 2.309089 
1 1 1   17   10   14 o   3.8311   1.1805   1.1009   16.712   12.009   18.748 -41.1000   36.876   4.0116   1.5834   3.6507   1.7513 0.3609002 2.360921 
1 1 1   17   10   15 o   4.8825   1.5879   27.435   17.768   0.0000   0.0000   27.435   17.768  ?   ?    4.8825   1.5879      ?      ? 
1 1 1   17   10   16 o   5.5844   1.2703   44.120   21.336 -11.7000   35.970   74.421   26.502   3.7705   1.7863   7.3984   1.8067 -3.627961 2.540672 
1 1 1   17   10   17 o   5.0302   1.2955   30.327   17.608   38.423   20.851   10.200   32.875   5.5962   1.7073   4.4643   1.9490 1.131848 2.591066 
1 1 1   17   10   18 o   3.2635   1.0976 -16.5075   19.430 -19.0000   29.693 -14.6413   25.694   3.3298   1.5903   3.1972   1.5133 0.1325660 2.195281 
1 1 1   17   10   19 o   4.3152   1.3232   16.920   20.906   26.347   32.164   10.023   27.511   4.6569   1.9789   3.9734   1.7570 0.6835327 2.646388 
1 1 1   17   11    0 o   6.2744   1.3692   50.973   14.666   49.800   24.753   51.608   18.205   5.9483   2.2291   6.6005   1.5905 -0.000000 0.000000 
1 1 1   17   11    1 o   4.8435   1.0359   24.399   13.524 -10.3000   23.012   42.704   16.715   3.4223   1.5525   6.2646   1.3720 -2.842327 2.071875 
1 1 1   17   11    2 o   5.5191   1.5988   33.248   18.666   33.248   18.666   0.0000   0.0000   5.5191   1.5988  ?   ?       ?      ? 
1 1 1   17   11    3 o   9.1795   1.7774   93.000   31.453   0.0000   0.0000   93.000   31.453  ?   ?    9.1795   1.7774      ?      ? 
1 1 1   17   11    4 o   7.3012   1.2497   55.477   16.920   71.300   31.026   48.780   20.185   7.9320   1.9657   6.6704   1.5436 1.261631 2.499387 
1 1 1   17   11    5 f   6.6295   1.3054   49.690   17.223   50.463   20.792   48.000   30.742   6.7483   1.5701   6.5106   2.0860 0.2377439 2.610830 
1 1 1   17   11    6 o   5.8129   1.0497   38.007   12.143   35.300   19.098   39.844   15.732   5.6066   1.6151   6.0192   1.3411 -0.4126096 2.099370 
1 1 1   17   11    7 o   5.3600   1.1019   31.013   13.496   14.727   19.622   45.633   18.591   4.2723   1.6384   6.4478   1.4738 -2.175500 2.203768 
1 1 1   17   11    8 o   3.0486   0.9474  -2.5195   10.937  -5.0378   17.646  -0.9485   13.938   3.1418   1.3973   2.9555   1.2798 0.1862769 1.894879 
1 1 1   17   11    9 o   3.8859   1.6395   5.4182   21.819   0.0000   0.0000   5.4182   21.819  ?   ?    3.8859   1.6395      ?      ? 
1 1 1   17   11   10 o   4.4515   1.3320   5.8311   20.273   8.5000   31.008   3.8388   26.791   4.6720   1.9619   4.2310   1.8022 0.4409409 2.664009 
1 1 1   17   11   11 o   5.9797   1.0354   37.985   12.875   21.104   17.560   57.610   18.934   4.6153   1.5803   7.3441   1.3384 -2.728786 2.070873 
1 1 1   17   11   12 o   6.1008   1.0108   38.707   13.080   19.207   17.101   66.192   20.303   4.3494   1.5542   7.8522   1.2928 -3.502779 2.021577 
1 1 1   17   11   13 f   4.7033   1.1688   20.149   15.114   34.525   19.682  -0.5122   23.596   5.5941   1.6478   3.8124   1.6581 1.781679 2.337650 
1 1 1   17   11   14 o   4.1972   1.1714   16.029   14.639   9.6481   22.962   20.398   19.001   4.0020   1.6848   4.3925   1.6278 -0.3904481 2.342716 
1 1 1   17   11   15 o   3.4263   1.0499   1.8530   13.757  -9.2109   19.271   13.351   19.645   2.9523   1.3688   3.9004   1.5922 -0.9481170 2.099756 
1 1 1   17   11   16 o   3.4608   1.1228  -9.8962   17.926   0.5928   25.178 -20.6790   25.528   3.7534   1.6693   3.1682   1.5021 0.5851591 2.245616 
1 1 1   17   11   17 o   3.2983   1.0451  -0.5700   14.218   1.5711   20.681  -2.4891   19.580   3.4100   1.5149   3.1866   1.4401 0.2233641 2.090119 
1 1 1   17   11   18 o   2.8346   0.9711 -27.3770   17.022 -30.8731   23.954 -23.8110   24.193   2.7550   1.3428   2.9143   1.4032 -0.1592574 1.942218 
1 1 1   17   11   19 o   8.7094   1.8387  103.921   31.022  103.921   31.022   0.0000   0.0000   8.7094   1.8387  ?   ?       ?      ? 
1 1 1   17   12    0 o   7.7130   1.5889   75.880   21.401   87.400   31.129   65.554   29.471   8.4767   2.1226   6.9494   2.3650 -0.000000 0.000000 
1 1 1   17   12    1 o   3.5403   1.1239  -4.3581   13.805  -3.5000   29.570  -4.5972   15.610   4.1319   1.8247   2.9486   1.3127 1.183257 2.247778 
1 1 1   17   12    2 o   8.6519   1.2138   78.131   21.004   78.131   21.004   0.0000   0.0000   8.6519   1.2138  ?   ?       ?      ? 
1 1 1   17   12    3 o   7.2168   0.8321   50.084   11.243   42.821   13.360   67.711   20.812   6.4285   1.0391   8.0052   1.2999 -1.576695 1.664181 
1 1 1   17   12    4 o   7.8456   1.1225   65.092   16.544   53.377   20.592   86.421   27.785   6.9104   1.5303   8.7808   1.6425 -1.870433 2.244934 
1 1 1   17   12    5 o   5.8176   1.0398   38.491   12.200   28.687   19.292   45.023   15.748   5.1688   1.6521   6.4664   1.2630 -1.297569 2.079592 
1 1 1   17   12    6 o   5.1733   1.3891   16.166   21.297  -5.7000   28.691   43.000   31.784   4.0328   1.7883   6.3137   2.1262 -2.280843 2.778273 
1 1 1   17   12    7 o   3.8732   1.0270   2.3935   13.127 -22.4772   18.334   28.553   18.803   2.6170   1.2498   5.1294   1.6301 -2.512401 2.054095 
1 1 1   17   12    8 o   5.6164   1.1069   37.444   13.999   16.253   22.632   50.575   17.815   4.4554   1.7456   6.7774   1.3616 -2.321983 2.213803 
1 1 1   17   12    9 o   5.4297   1.1445   27.638   13.852   14.122   17.657   49.271   22.337   4.1565   1.5635   6.7030   1.6718 -2.546529 2.288996 
1 1 1   17   12   10 o   3.7332   1.0646   6.0042   12.856  -5.6778   19.311   15.302   17.229   3.2758   1.4591   4.1907   1.5506 -0.9148567 2.129169 
1 1 1   17   12   11 o   5.9269   1.1198   37.785   17.075  -2.8075   24.854   74.074   23.499   3.7369   1.6604   8.1170   1.5029 -4.380080 2.239543 
1 1 1   17   12   12 o   4.9806   1.1224   23.817   14.902   44.122   19.706  -3.3055   22.776   6.3136   1.5678   3.6476   1.6066 2.665977 2.244758 
1 1 1   17   12   13 o   3.1404   1.0212  -5.9485   13.489  -2.9266   15.772 -14.1798   26.030   2.9282   1.3103   3.3527   1.5667 -0.4245031 2.042415 
1 1 1   17   12   14 o   4.6624   1.4537   12.271   27.340   28.300   36.220  -8.9571   41.683   5.0803   2.1261   4.2445   1.9831 0.8358002 2.907394 
1 1 1   17   12   15 o   4.0186   1.1588   13.964   14.033   12.541   17.171   16.824   24.351   3.7632   1.5056   4.2741   1.7619 -0.5108747 2.317605 
1 1 1   17   12   16 o   5.7403   1.4350   45.359   22.836   61.443   28.270   15.158   38.739   6.7582   1.9704   4.7225   2.0868 2.035655 2.870047 
1 1 1   17   12   17 o   4.1891   1.3066   11.672   21.150   4.8000   35.140   15.576   26.485   4.1686   1.9016   4.2096   1.7925 -0.4101658E-01 2.613214 
1 1 1   17   12   18 o   5.6641   1.2921   46.178   17.382   59.199   24.318   32.576   24.855   6.4862   1.8073   4.8421   1.8471 1.644021 2.584164 
1 1 1   17   13    0 f   4.8137   1.3498   23.993   18.408 -14.4000   25.431   66.243   26.678   2.4250   1.6590   7.2025   2.1298 -0.000000 0.000000 
1 1 1   17   13    2 o   6.8343   1.2984   49.878   17.017   45.789   20.329   59.451   31.105   6.4462   1.5873   7.2224   2.0552 -0.7762609 2.596816 
1 1 1   17   13    3 o   3.8214   1.0191   10.457   11.792 -18.0126   23.058   20.540   13.723   3.2065   1.4904   4.4363   1.3904 -1.229810 2.038251 
1 1 1   17   13    4 o   4.1675   1.2507   5.7744   15.151   5.4355   16.978   7.1000   33.576   3.5740   1.4720   4.7609   2.0225 -1.186935 2.501468 
1 1 1   17   13    5 o   4.9022   0.9809   26.960   10.188   31.540   13.070   19.866   16.265   5.3826   1.2396   4.4218   1.5206 0.9608021 1.961859 
1 1 1   17   13    6 o   4.5195   1.1170   20.812   12.338   22.339   18.856   19.669   16.315   4.6552   1.6352   4.3838   1.5221 0.2713661 2.233922 
1 1 1   17   13    7 o   5.2185   0.9421   29.590   10.514   43.783   14.813   15.182   14.925   6.3970   1.2019   4.0401   1.4510 2.356919 1.884159 
1 1 1   17   13    8 o   4.3797   1.1746   14.201   14.487   6.1772   20.319   22.498   20.662   3.9056   1.6097   4.8538   1.7111 -0.9481683 2.349238 
1 1 1   17   13    9 o   5.5499   1.3834   28.269   20.976   3.7403   29.977   51.800   29.361   4.3908   1.8892   6.7090   2.0214 -2.318197 2.766754 
1 1 1   17   13   10 o   4.5404   1.2438   17.887   16.725  -3.1497   30.334   27.074   20.047   4.0982   1.8268   4.9827   1.6886 -0.8845019 2.487628 
1 1 1   17   13   11 o   6.2854   1.4809   38.907   20.291   29.735   24.029   61.700   37.879   5.3328   1.8474   7.2380   2.3151 -1.905182 2.961879 
1 1 1   17   13   12 f   4.7151   1.2568   24.875   15.606   18.900   29.383   27.223   18.419   4.6237   1.9232   4.8065   1.6186 -0.1827841 2.513684 
1 1 1   17   13   13 o   3.8914   1.7907  -6.3979   32.087   0.0000   0.0000  -6.3979   32.087  ?   ?    3.8914   1.7907      ?      ? 
1 1 1   17   13   14 o   5.1381   1.2427   34.883   15.405   32.356   22.507   37.111   21.130   4.9755   1.7824   5.3007   1.7320 -0.3252478 2.485364 
1 1 1   17   13   15 o   3.8127   1.1583   6.1056   16.105  -1.0432   23.365   12.577   22.230   3.5699   1.5964   4.0555   1.6787 -0.4855900 2.316562 
1 1 1   17   13   16 f   4.9748   1.3751   34.036   19.666   15.700   43.102   38.857   22.100   4.6056   2.1029   5.3439   1.7726 -0.7382941 2.750292 
1 1 1   17   13   17 o   6.5835   1.2132   58.078   16.946   37.602   23.265   81.225   24.735   5.2021   1.8169   7.9649   1.6081 -2.762825 2.426355 
1 1 1   17   13   18 o   3.5571   1.1438  -1.1218   17.630  -5.6873   28.003   1.8762   22.692   3.5857   1.6581   3.5284   1.5759 0.5727506E-01 2.287528 
1 1 1   17   14    0 o   9.3398   1.9666  102.500   32.337  102.500   32.337   0.0000   0.0000   9.3398   1.9666   9.3398   1.9666 -0.000000 0.000000 
1 1 1   17   14    1 o   5.2397   1.3471   26.247   17.058   35.100   31.231   22.482   20.364   5.7449   2.0939   4.7346   1.6955 1.010319 2.694265 
1 1 1   17   14    2 f   11.294   0.6216  130.428   13.813  127.122   17.900  135.295   21.720   11.144   0.8032   11.444   0.9490 -0.3002911 1.243227 
1 1 1   17   14    3 o   8.1172   0.9520   64.735   14.381   42.118   17.762  107.781   24.505   6.1316   1.4679   10.103   1.2128 -3.971212 1.904080 
1 1 1   17   14    4 o   7.2519   1.1368   59.673   16.036   65.599   21.738   52.597   23.753   7.7192   1.4616   6.7846   1.7416 0.9345698 2.273655 
1 1 1   17   14    5 o   6.4736   1.0267   45.570   12.794   44.868   20.077   46.049   16.601   6.3961   1.5790   6.5511   1.3128 -0.1549892 2.053454 
1 1 1   17   14    6 o   3.9913   1.1942   5.7652   14.066  -3.6419   31.570   8.0953   15.712   4.3329   1.9003   3.6498   1.4467 0.6830521 2.388330 
1 1 1   17   14    7 o   3.9152   1.2373 -15.5023   21.539   8.9571   27.852 -51.9000   33.976   4.4969   1.8716   3.3335   1.6189 1.163328 2.474658 
1 1 1   17   14    8 o   6.8089   1.0358   52.040   13.682   49.296   18.951   55.027   19.774   6.6148   1.4706   7.0030   1.4592 -0.3881688 2.071640 
1 1 1   17   14    9 o   6.8857   1.2313   54.052   17.367   68.234   24.139   38.832   25.006   7.8562   1.5908   5.9151   1.8799 1.941100 2.462667 
1 1 1   17   14   10 o   5.0844   1.1961   29.130   14.575   19.576   23.245   35.319   18.710   4.6160   1.7799   5.5527   1.5984 -0.9366465 2.392257 
1 1 1   17   14   11 f   5.7343   1.8355   40.571   23.806   40.571   23.806   0.0000   0.0000   5.7343   1.8355  ?   ?       ?      ? 
1 1 1   17   14   12 f   4.3669   1.2122   20.069   15.552   8.7982   27.782   25.212   18.768   4.1146   1.7942   4.6192   1.6305 -0.5045891 2.424383 
1 1 1   17   14   13 o   8.5869   1.3995   78.419   20.459   56.810   22.943  162.311   45.207   6.5858   1.7223   10.588   2.2064 -4.002243 2.799033 
1 1 1   17   14   14 o   5.1117   1.2086   31.263   14.419   27.963   19.071   35.669   22.033   4.8569   1.6469   5.3665   1.7694 -0.5095434 2.417240 
1 1 1   17   14   15 o   5.4600   1.3337   42.096   18.870   24.834   27.507   57.441   25.935   4.5629   1.8758   6.3571   1.8963 -1.794199 2.667309 
1 1 1   17   14   16 o   5.0169   1.3717   34.653   19.975   25.583   30.903   41.161   26.179   4.6554   1.9569   5.3785   1.9228 -0.7231722 2.743473 
1 1 1   17   15    1 o   5.9820   1.2426   41.075   17.451   56.324   21.289   9.8430   30.468   7.2208   1.5221   4.7432   1.9645 2.477555 2.485148 
1 1 1   17   15    2 o   3.6710   1.0938  -0.9442   11.826  -5.7570   13.459   15.355   24.769   2.6845   1.2052   4.6574   1.8257 -1.972910 2.187661 
1 1 1   17   15    3 o   4.9299   1.2292   22.576   15.543   31.462   21.441   12.734   22.564   5.4689   1.7410   4.3909   1.7358 1.077982 2.458490 
1 1 1   17   15    4 o   5.2566   1.3795   16.390   18.213   4.5067   21.364   48.000   34.844   3.8845   1.6297   6.6288   2.2262 -2.744236 2.758998 
1 1 1   17   15    5 o   5.3817   1.3327   28.681   17.002   23.868   20.937   38.000   29.133   4.8657   1.7217   5.8977   2.0347 -1.032007 2.665344 
1 1 1   17   15    6 o   4.1839   1.2020   12.731   15.338   20.304   17.070 -19.0000   34.941   4.4269   1.5558   3.9409   1.8327 0.4859803 2.403975 
1 1 1   17   15    7 o   4.5061   1.6604   19.016   19.714   0.0000   0.0000   19.016   19.714  ?   ?    4.5061   1.6604      ?      ? 
1 1 1   17   15    8 f   4.5910   1.3178   12.768   17.673   10.187   21.227   18.600   31.908   4.1110   1.6637   5.0710   2.0441 -0.9599652 2.635517 
1 1 1   17   15    9 o   5.0512   1.1610   30.082   14.916   47.127   20.530   11.027   21.707   6.1664   1.6372   3.9360   1.6464 2.230363 2.321909 
1 1 1   17   15   10 o   4.9298   1.2269   24.455   18.749   47.150   22.675 -24.6000   33.337   6.2255   1.7489   3.6341   1.7211 2.591466 2.453736 
1 1 1   17   15   11 f   7.3116   1.3054   55.169   19.194  132.500   36.975   26.644   22.457   9.9550   1.9267   4.6681   1.7617 5.286900 2.610704 
1 1 1   17   15   12 o   5.5304   1.2803   39.703   16.569   44.797   21.686   32.560   25.682   5.9419   1.7238   5.1190   1.8934 0.8229823 2.560575 
1 1 1   17   15   13 o   2.9974   1.4107 -15.7263   21.755 -15.7263   21.755   0.0000   0.0000   2.9974   1.4107  ?   ?       ?      ? 
1 1 1   17   15   14 o   5.7836   1.4403   52.047   21.329   57.490   25.175   38.200   40.153   6.4073   1.8569   5.1599   2.2023 1.247419 2.880664 
1 1 1   17   15   15 o   4.1210   1.6727   17.772   21.526   17.772   21.526   0.0000   0.0000   4.1210   1.6727  ?   ?       ?      ? 
1 1 1   17   15   16 o   3.9569   1.2702   4.9093   21.909  -2.8911   30.402   13.338   31.602   3.7088   1.7195   4.2050   1.8701 -0.4962127 2.540493 
1 1 1   17   16    0 o   5.0294   1.6298   33.091   21.891   69.400   32.772   3.8388   29.415   6.9199   2.5553   3.1389   2.0236 -0.000000 0.000000 
1 1 1   17   16    1 o   3.5201   1.1200  -4.2662   15.495 -16.1000   29.345   0.3090   18.247   3.6698   1.6971   3.3705   1.4620 0.2992859 2.240005 
1 1 1   17   16    2 o   4.6393   1.9986   8.5000   33.638   0.0000   0.0000   8.5000   33.638  ?   ?    4.6393   1.9986      ?      ? 
1 1 1   17   16    3 o   3.3588   1.1182 -14.2423   15.201 -14.7368   17.026 -12.3000   33.743   2.6825   1.2578   4.0350   1.8492 -1.352468 2.236442 
1 1 1   17   16    4 o   5.6853   1.3802   35.669   17.600   38.062   20.012   27.500   36.978   5.8053   1.6473   5.5653   2.2151 0.2400460 2.760468 
1 1 1   17   16    5 o   4.3664   1.3308   2.4411   21.095   1.3000   29.127   3.7000   30.593   4.2777   1.8513   4.4552   1.9125 -0.1775298 2.661699 
1 1 1   17   16    6 o   3.7157   1.5877   2.8709   20.912   2.8709   20.912   0.0000   0.0000   3.7157   1.5877  ?   ?       ?      ? 
1 1 1   17   16    7 o   3.4100   1.0849  -2.5114   15.519  -0.1424   21.080  -5.3149   22.932   3.4370   1.5280   3.3830   1.5405 0.5401301E-01 2.169762 
1 1 1   17   16    8 o   6.9870   1.3899   51.230   17.515   41.272   19.756   87.800   37.859   5.8856   1.6249   8.0884   2.2554 -2.202828 2.779821 
1 1 1   17   16    9 o   4.2759   1.1924   18.094   15.071   21.509   21.439   14.759   21.190   4.4592   1.7120   4.0927   1.6601 0.3665075 2.384720 
1 1 1   17   16   10 o   4.4115   1.2597   23.127   16.724   10.400   34.411   27.063   19.136   4.2246   1.9091   4.5984   1.6439 -0.3738084 2.519358 
1 1 1   17   16   11 o   4.7513   1.2774   22.439   17.972   38.092   24.677   4.7572   26.228   5.5319   1.8734   3.9708   1.7370 1.561110 2.554802 
1 1 1   17   16   12 o   5.2079   2.0736   33.900   32.415   33.900   32.415   0.0000   0.0000   5.2079   2.0736  ?   ?       ?      ? 
1 1 1   17   16   14 o   4.2433   1.1679   18.444   15.456   33.617   21.317   1.6268   22.443   5.0117   1.7398   3.4748   1.5584 1.536914 2.335764 
1 1 1   17   16   15 f   5.1659   1.4200   39.010   21.066   40.350   28.678   37.440   31.046   5.2438   1.9879   5.0879   2.0282 0.1559010 2.839991 
1 1 1   17   17    0 o   7.5927   1.8130   80.614   25.037   89.600   33.870   69.787   37.177   8.4039   2.3297   6.7815   2.7785 -0.000000 0.000000 
1 1 1   17   17    1 o   6.2926   1.2284   45.021   16.378   57.036   23.004   32.669   23.324   7.1151   1.6488   5.4701   1.8213 1.645021 2.456760 
1 1 1   17   17    2 o   5.9180   1.3242   42.258   19.185   56.514   23.617   14.600   32.897   6.9903   1.7046   4.8457   2.0269 2.144630 2.648397 
1 1 1   17   17    3 o   6.7700   2.1656   59.800   33.144   59.800   33.144   0.0000   0.0000   6.7700   2.1656  ?   ?       ?      ? 
1 1 1   17   17    4 o   6.0340   1.3608   42.804   19.633   77.300   31.274   20.365   25.223   7.5643   2.0264   4.5037   1.8167 3.060612 2.721514 
1 1 1   17   17    5 f   7.6846   1.2612   65.281   20.379  118.800   33.342   33.365   25.748   10.084   1.6532   5.2852   1.9050 4.798825 2.522353 
1 1 1   17   17    6 o   3.5305   1.6043  -6.6528   24.707   0.0000   0.0000  -6.6528   24.707  ?   ?    3.5305   1.6043      ?      ? 
1 1 1   17   17    7 o   3.9300   1.1723   8.9588   16.538   19.740   21.347  -7.2287   26.157   4.3421   1.6969   3.5178   1.6180 0.8242352 2.344683 
1 1 1   17   17    8 f   6.2866   2.2285   64.800   35.095   64.800   35.095   0.0000   0.0000   6.2866   2.2285  ?   ?       ?      ? 
1 1 1   17   17    9 o   3.8896   1.7097   4.3330   25.681   0.0000   0.0000   4.3330   25.681  ?   ?    3.8896   1.7097      ?      ? 
1 1 1   17   17   10 o   5.6225   1.3940   31.666   16.254   63.389   36.564   23.854   18.146   6.6764   2.2804   4.5686   1.6041 2.107798 2.788045 
1 1 1   17   17   11 o   4.4031   1.9781   12.900   36.318   0.0000   0.0000   12.900   36.318  ?   ?    4.4031   1.9781      ?      ? 
1 1 1   17   17   12 o   5.3206   1.3375   37.692   19.034   54.481   26.653   20.219   27.191   6.2175   1.9360   4.4237   1.8459 1.793763 2.674963 
1 1 1   17   17   13 o   4.2976   1.7345   21.392   23.006   21.392   23.006   0.0000   0.0000   4.2976   1.7345  ?   ?       ?      ? 
1 1 1   17   17   14 f   5.7237   1.6464   47.591   27.304   33.400   32.464   81.893   50.472   4.9800   2.0415   6.4675   2.5835 -1.487504 3.292750 
1 1 1   17   18    1 o   3.1384   1.4189  -5.5522   19.036  -5.5522   19.036   0.0000   0.0000   3.1384   1.4189  ?   ?       ?      ? 
1 1 1   17   18    2 o   5.6417   1.1136   38.322   16.703   66.629   21.522  -4.5498   26.486   7.5879   1.4713   3.6955   1.6720 3.892319 2.227178 
1 1 1   17   18    3 o   6.3296   1.3256   51.887   18.073   57.036   25.301   46.523   25.826   6.6750   1.8372   5.9842   1.9114 0.6907597 2.651167 
1 1 1   17   18    4 o   3.3845   1.1105  -7.3396   17.059  -0.5790   19.941 -25.7886   32.941   3.3116   1.4783   3.4575   1.6577 -0.1458058 2.221067 
1 1 1   17   18    5 o   8.0250   1.1954   73.336   19.185   0.0000   0.0000   73.336   19.185  ?   ?    8.0250   1.1954      ?      ? 
1 1 1   17   18    6 o   4.4122   1.6507   23.499   19.630   23.499   19.630   0.0000   0.0000   4.4122   1.6507  ?   ?       ?      ? 
1 1 1   17   18    7 o   5.9565   2.2906   47.600   38.419   0.0000   0.0000   47.600   38.419  ?   ?    5.9565   2.2906      ?      ? 
1 1 1   17   18    8 o   6.7965   2.4769   69.491   43.701   69.491   43.701   0.0000   0.0000   6.7965   2.4769  ?   ?       ?      ? 
1 1 1   17   18    9 o   4.9536   1.2682   23.807   17.051   4.7409   21.427   56.723   28.154   3.5838   1.5688   6.3233   1.9931 -2.739558 2.536492 
1 1 1   17   18   10 o   5.1469   2.1826   36.700   38.989   0.0000   0.0000   36.700   38.989  ?   ?    5.1469   2.1826      ?      ? 
1 1 1   17   18   11 o   5.6835   1.3063   42.672   17.160   30.371   22.341   60.373   26.799   4.8315   1.7694   6.5355   1.9222 -1.703950 2.612572 
1 1 1   17   18   12 o   5.8036   1.4041   41.915   20.848   91.600   35.146   14.941   25.896   7.5505   2.1957   4.0568   1.7506 3.493724 2.808167 
1 1 1   17   18   13 o   6.4155   1.2799   55.880   17.004   57.581   21.557   53.079   27.666   6.7305   1.6208   6.1004   1.9813 0.6300588 2.559799 
1 1 1   17   19    0 o   2.8886   1.9347  -0.8859   31.117   0.0000   0.0000  -0.8859   31.117   2.8886   1.9347   2.8886   1.9347 -0.000000 0.000000 
1 1 1   17   19    1 o   3.8756   1.7917  -3.9000   32.661  -3.9000   32.661   0.0000   0.0000   3.8756   1.7917  ?   ?       ?      ? 
1 1 1   17   19    2 f   3.3860   1.5701  -9.7734   25.361   0.0000   0.0000  -9.7734   25.361  ?   ?    3.3860   1.5701      ?      ? 
1 1 1   17   19    3 o   4.2142   1.3017   0.4865   20.661   28.800   33.824 -16.3677   26.096   5.1238   2.0902   3.3045   1.5520 1.819261 2.603356 
1 1 1   17   19    4 o   5.0257   1.3664   26.748   21.051   1.4000   33.758   42.875   26.927   4.2459   1.9073   5.8055   1.9570 -1.559637 2.732748 
1 1 1   17   19    5 o   5.0822   1.4392   28.471   21.882   25.887   36.082   29.974   27.520   5.0842   2.1244   5.0803   1.9422 0.3901005E-02 2.878381 
1 1 1   17   19    6 o   3.7174   1.7062  -5.6105   28.871  -5.6105   28.871   0.0000   0.0000   3.7174   1.7062  ?   ?       ?      ? 
1 1 1   17   19    7 o   4.8186   1.3882   27.951   23.431  -7.9728   40.979   45.401   28.561   4.0602   1.9185   5.5769   2.0068 -1.516721 2.776335 
1 1 1   17   19    8 o   3.4640   1.6565 -20.5000   32.421 -20.5000   32.421   0.0000   0.0000   3.4640   1.6565  ?   ?       ?      ? 
1 1 1   17   19    9 o   3.3960   1.0698   1.5150   14.694   1.1195   20.858   1.9047   20.703   3.3861   1.5117   3.4059   1.5142 -0.1974726E-01 2.139644 
1 1 1   17   19   10 o   5.1247   1.1871   32.813   15.044   15.871   19.974   55.024   22.870   3.9292   1.6049   6.3202   1.7497 -2.391053 2.374258 
1 1 1   17   19   11 o   5.7081   1.4470   47.990   21.334   62.656   31.388   35.396   29.086   6.3715   2.1124   5.0446   1.9782 1.326959 2.894036 
1 1 1   17   20    0 o   4.0349   1.6482   27.389   22.741   11.500   32.560   42.522   31.776   3.3395   2.1436   4.7302   2.5042 -0.000000 0.000000 
1 1 1   17   20    1 o   7.2746   1.3633   77.086   20.994   89.813   26.031   53.400   35.512   8.5654   1.5776   5.9839   2.2238 2.581566 2.726620 
1 1 1   17   20    2 o   4.3180   1.3294   14.624   20.980   12.501   35.261   15.789   26.104   4.4084   1.9670   4.2276   1.7890 0.1807542 2.658812 
1 1 1   17   20    3 o   3.8098   1.2084   0.3057   20.741   18.731   24.508 -46.2000   38.936   4.2584   1.7626   3.3611   1.6534 0.8972898 2.416705 
1 1 1   17   20    4 o   5.3034   1.3186   40.151   18.310   49.883   23.622   25.503   28.981   5.9941   1.8147   4.6126   1.9136 1.381498 2.637223 
1 1 1   17   20    5 o   7.1659   1.5416   78.706   24.005   78.100   37.287   79.135   31.371   6.9454   2.3023   7.3864   2.0508 -0.4410791 3.083250 
1 1 1   17   20    6 o   8.3664   2.3834  111.500   41.809   0.0000   0.0000  111.500   41.809  ?   ?    8.3664   2.3834      ?      ? 
1 1 1   17   20    7 o   7.2819   1.9755   76.231   29.500   76.231   29.500   0.0000   0.0000   7.2819   1.9755  ?   ?       ?      ? 
1 1 1   17   20    8 o   6.6546   1.3034   65.549   18.708   77.657   24.666   49.149   28.706   7.6744   1.6556   5.6349   2.0136 2.039488 2.606831 
1 1 1   17   20    9 o   6.8478   1.5552   59.474   20.813   0.0000   0.0000   59.474   20.813  ?   ?    6.8478   1.5552      ?      ? 
1 1 1   17   21    0 o   6.0672   2.8858   72.739   39.952   0.0000   0.0000   72.739   39.952   6.0672   2.8858   6.0672   2.8858 -0.000000 0.000000 
1 1 1   17   21    1 o   4.9051   1.3913   29.770   20.320   41.500   32.844   22.496   25.864   5.3440   2.1000   4.4662   1.8255 0.8777471 2.782553 
1 1 1   17   21    2 f   3.7303   1.6671   4.3229   25.437   0.0000   0.0000   4.3229   25.437  ?   ?    3.7303   1.6671      ?      ? 
1 1 1   17   21    3 f   5.1135   1.3171   34.082   17.773   51.254   27.275   21.410   23.430   5.8992   1.9697   4.3277   1.7491 1.571491 2.634207 
1 1 1   17   21    4 o   6.1188   1.5120   57.806   21.530   67.818   41.368   54.086   25.215   6.1113   2.3694   6.1262   1.8790 -0.1489162E-01 3.024053 
1 1 1   17   21    5 o   4.7920   1.2730   30.583   17.635   14.531   25.779   44.702   24.176   4.0379   1.7446   5.5460   1.8545 -1.508066 2.546081 
1 1 1   17   21    6 f   6.3514   1.4398   41.507   21.119  122.840   41.224   12.565   24.591   8.7446   2.3192   3.9582   1.7070 4.786409 2.879676 
1 1 1   17   21    7 o   5.3136   2.2953   38.880   44.607   38.880   44.607   0.0000   0.0000   5.3136   2.2953  ?   ?       ?      ? 
1 1 1   17   22    0 f   3.7826   2.3296   24.600   34.345   24.600   34.345   0.0000   0.0000   3.7826   2.3296   3.7826   2.3296 -0.000000 0.000000 
1 1 1   17   22    1 o   4.3761   2.0276   4.5278   42.178   4.5278   42.178   0.0000   0.0000   4.3761   2.0276  ?   ?       ?      ? 
1 1 1   17   22    2 o   4.4739   1.4161   13.495   23.159   9.9457   26.755   24.100   46.251   4.0152   1.7555   4.9327   2.2226 -0.9174128 2.832275 
1 1 1   17   22    3 o   6.0274   2.4086   59.845   43.887   59.845   43.887   0.0000   0.0000   6.0274   2.4086  ?   ?       ?      ? 
1 1 1   18    0    0 o   12.134   1.5650  156.208   36.241   0.0000   0.0000  156.208   36.241   12.134   1.5650   12.134   1.5650 -0.000000 0.000000 
1 1 1   18    0    1 o   6.5409   2.1710   56.597   25.272   0.0000   0.0000   56.597   25.272   6.5409   2.1710   6.5409   2.1710 -0.000000 0.000000 
1 1 1   18    0    2 o   8.6274   1.8949   86.600   28.617   86.600   28.617   0.0000   0.0000   8.6274   1.8949   8.6274   1.8949 -0.000000 0.000000 
1 1 1   18    0    3 o   3.7382   2.1645   19.000   26.342   19.000   26.342   0.0000   0.0000   3.7382   2.1645   3.7382   2.1645 -0.000000 0.000000 
1 1 1   18    0    4 o   4.7837   1.5675   25.578   14.233   56.200   31.806   17.910   15.916   6.1338   2.5774   3.4336   1.7846 -0.000000 0.000000 
1 1 1   18    0    5 f   7.8048   1.3671   77.910   17.626   60.000   29.133   88.251   22.137   6.5623   2.4045   9.0473   1.3016 -0.000000 0.000000 
1 1 1   18    0    6 o   2.1917   1.4428  -2.5409   16.103   0.0000   0.0000  -2.5409   16.103   2.1917   1.4428   2.1917   1.4428 -0.000000 0.000000 
1 1 1   18    0    7 o   3.4303   1.4644   10.297   18.861   22.300   27.545  -0.3000   25.881   3.9691   2.2485   2.8916   1.8767 -0.000000 0.000000 
1 1 1   18    0    8 f   4.4731   2.2711   31.990   25.405   31.990   25.405   0.0000   0.0000   4.4731   2.2711   4.4731   2.2711 -0.000000 0.000000 
1 1 1   18    0    9 f   2.2641   1.5587 -15.6000   23.270 -15.6000   23.270   0.0000   0.0000   2.2641   1.5587   2.2641   1.5587 -0.000000 0.000000 
1 1 1   18    0   10 o   3.1326   1.9281   9.2524   23.491   0.0000   0.0000   9.2524   23.491   3.1326   1.9281   3.1326   1.9281 -0.000000 0.000000 
1 1 1   18    0   11 o   2.7558   1.3283 -13.6207   22.068  -7.1000   27.306 -25.9000   37.472   2.7115   1.8148   2.8001   1.9399 -0.000000 0.000000 
1 1 1   18    0   12 f   4.6051   1.5684   29.762   20.445   1.6000   30.567   52.561   27.503   3.1692   2.0504   6.0410   2.3739 -0.000000 0.000000 
1 1 1   18    0   13 f   4.5844   1.4410   28.063   17.250   54.264   25.077   4.5302   23.766   6.2568   2.2065   2.9120   1.8542 -0.000000 0.000000 
1 1 1   18    0   14 o   4.1721   2.5555   18.200   40.823   0.0000   0.0000   18.200   40.823   4.1721   2.5555   4.1721   2.5555 -0.000000 0.000000 
1 1 1   18    0   15 o   3.6864   1.6032   15.197   20.597   22.200   39.832   12.642   24.064   4.1143   2.5220   3.2585   1.9799 -0.000000 0.000000 
1 1 1   18    0   16 o   4.4938   1.4978   28.312   18.424   4.2288   25.873   53.091   26.244   2.9740   1.9097   6.0135   2.3078 -0.000000 0.000000 
1 1 1   18    0   17 o   3.5680   2.2368   14.666   33.092   14.666   33.092   0.0000   0.0000   3.5680   2.2368   3.5680   2.2368 -0.000000 0.000000 
1 1 1   18    0   18 o   2.0335   1.0237 -29.5266   18.175 -35.5631   25.913 -23.6819   25.498   1.9477   1.3978   2.1192   1.4961 -0.000000 0.000000 
1 1 1   18    0   19 f   2.5649   1.7805 -18.3000   31.969 -18.3000   31.969   0.0000   0.0000   2.5649   1.7805   2.5649   1.7805 -0.000000 0.000000 
1 1 1   18    0   20 o   3.1820   1.4450   9.0569   20.947   0.6925   28.261   19.255   31.205   2.8214   1.8751   3.5426   2.1991 -0.000000 0.000000 
1 1 1   18    0   21 o   4.3533   1.7797   36.654   30.091   61.400   37.086 -11.0241   51.478   5.4495   2.7492   3.2572   2.2607 -0.000000 0.000000 
1 1 1   18    1    1 o   4.4933   1.1426   18.788   10.846   10.300   28.332   20.245   11.740   4.6134   1.9010   4.3732   1.2683 0.2402177 2.285241 
1 1 1   18    1    2 o   3.7968   1.1641 -13.3787   18.952 -57.1000   30.080   15.400   24.404   2.9782   1.4627   4.6153   1.8113 -1.637074 2.328148 
1 1 1   18    1    3 o   3.3326   1.2874   7.8963   12.179   7.8963   12.179   0.0000   0.0000   3.3326   1.2874  ?   ?       ?      ? 
1 1 1   18    1    4 o   5.7417   0.9264   35.693   10.412   38.345   14.531   32.896   14.925   5.9757   1.2558   5.5078   1.3624 0.4678850 1.852866 
1 1 1   18    1    5 o   5.5057   1.0669   32.030   11.926   27.588   15.333   38.832   18.975   5.0593   1.4441   5.9522   1.5710 -0.8928638 2.133868 
1 1 1   18    1    6 o   5.5099   1.1659   31.573   11.310   28.800   29.311   32.058   12.259   5.5312   2.0266   5.4885   1.1535 0.4262638E-01 2.331861 
1 1 1   18    1    7 o   4.4354   0.9474   17.927   10.829   35.415   14.885  -1.7310   15.782   5.7480   1.3224   3.1229   1.3571 2.625108 1.894816 
1 1 1   18    1    8 o   5.3602   1.0448   33.726   12.328   44.218   15.593   16.238   20.132   6.3753   1.2676   4.3451   1.6612 2.030130 2.089533 
1 1 1   18    1    9 o   5.6190   1.2831   32.164   13.976   33.800   32.753   31.799   15.453   5.8351   2.1416   5.4028   1.4138 0.4323683 2.566189 
1 1 1   18    1   10 o   4.6512   1.2091   5.8097   17.550 -23.1310   23.389   43.100   26.549   3.0846   1.4550   6.2178   1.9316 -3.133212 2.418290 
1 1 1   18    1   11 o   6.1164   1.0158   41.391   12.190   41.418   17.936   41.368   16.617   6.1033   1.4838   6.1294   1.3878 -0.2617311E-01 2.031631 
1 1 1   18    1   12 o   3.8872   1.0975   3.9107   13.813 -10.4827   18.585   21.672   20.645   3.0222   1.3803   4.7522   1.7066 -1.729968 2.194934 
1 1 1   18    1   13 f   9.4725   1.1016   94.136   17.348   90.002   19.816  107.700   35.895   9.3022   1.0651   9.6427   1.9286 -0.3404474 2.203210 
1 1 1   18    1   14 o   7.3472   0.9162   57.458   12.893   52.017   19.727   61.515   17.034   6.9447   1.4663   7.7498   1.0990 -0.8051443 1.832443 
1 1 1   18    1   15 o   3.9451   1.2377  -1.1581   17.367   4.6000   33.491  -3.2757   20.310   4.5071   1.9675   3.3831   1.5022 1.124015 2.475390 
1 1 1   18    1   16 o   5.2937   1.3892   31.683   19.055   38.105   21.218   4.9215   43.314   5.6915   1.7191   4.8959   2.1826 0.7955089 2.778332 
1 1 1   18    1   17 o   3.8382   1.2333  -5.3435   20.653 -21.3592   34.483   3.6151   25.790   3.7477   1.7675   3.9287   1.7204 -0.1810200 2.466558 
1 1 1   18    1   18 o   3.7408   1.1468   6.7121   16.187  -3.0957   24.674   14.122   21.447   3.4933   1.5935   3.9884   1.6497 -0.4951863 2.293625 
1 1 1   18    1   19 o   3.7394   1.1946  -0.3876   18.901 -37.8000   39.296   10.873   21.558   3.5877   1.7421   3.8911   1.6350 -0.3033972 2.389154 
1 1 1   18    1   20 o   5.0309   1.4909   28.607   24.726   52.000   40.287   14.469   31.319   5.7354   2.3021   4.3265   1.8952 1.408946 2.981895 
1 1 1   18    1   21 o   5.3418   1.4959   43.437   22.894   36.124   49.493   45.428   25.822   5.0965   2.2976   5.5870   1.9163 -0.4905019 2.991802 
1 1 1   18    2    0 o   6.0678   1.3935   47.328   17.039   24.312   22.660   77.267   25.845   3.9902   2.1141   8.1454   1.8160 -0.000000 0.000000 
1 1 1   18    2    1 o   6.2860   1.2065   38.779   15.233   62.400   26.365   26.943   18.664   7.5018   1.7834   5.0703   1.6254 2.431486 2.413001 
1 1 1   18    2    2 o   7.6082   0.8173   59.350   12.334   57.471   16.324   61.851   18.830   7.4807   1.0911   7.7357   1.2171 -0.2550087 1.634532 
1 1 1   18    2    3 o   6.4859   1.3394   46.813   18.528   41.900   26.236   51.700   26.168   6.1746   1.9205   6.7973   1.8675 -0.6226969 2.678748 
1 1 1   18    2    4 o   7.4012   1.1933   61.363   16.632   57.000   28.461   63.626   20.496   7.1051   1.9457   7.6974   1.3822 -0.5922871 2.386649 
1 1 1   18    2    5 o   3.9334   1.1121   9.3862   12.950   9.8148   20.976   9.1223   16.461   4.1134   1.6576   3.7533   1.4829 0.3601298 2.224128 
1 1 1   18    2    6 o   3.3297   0.9519   0.7066   11.145   14.686   14.738 -17.9615   17.031   4.0240   1.4423   2.6353   1.2427 1.388665 1.903782 
1 1 1   18    2    7 o   3.6572   1.0413   7.2077   11.414   6.9842   14.463   7.5766   18.584   3.4739   1.3845   3.8405   1.5558 -0.3665631 2.082623 
1 1 1   18    2    8 o   3.6954   1.0150   10.502   10.508   10.651   17.152   10.413   13.295   3.8328   1.5140   3.5581   1.3524 0.2746875 2.030040 
1 1 1   18    2    9 f   4.0618   1.1103  -7.4240   13.478 -23.7121   15.815   35.800   25.764   2.3345   1.1267   5.7891   1.9135 -3.454610 2.220624 
1 1 1   18    2   10 o   5.9276   1.2244   39.246   15.460   35.988   22.678   42.073   21.131   5.7164   1.7868   6.1388   1.6747 -0.4223690 2.448877 
1 1 1   18    2   11 o   4.4043   1.2910   9.2993   18.053   6.3946   22.699   14.300   29.783   4.0248   1.6836   4.7838   1.9575 -0.7589560 2.581952 
1 1 1   18    2   12 o   5.3256   1.3611   28.858   18.575   13.100   34.255   35.422   22.108   4.9798   2.0744   5.6714   1.7628 -0.6916394 2.722200 
1 1 1   18    2   13 o   4.0666   1.1293   7.5686   13.493   24.745   22.464  -2.1274   16.878   4.9637   1.7804   3.1695   1.3898 1.794136 2.258646 
1 1 1   18    2   14 o   5.3975   1.3199   29.273   17.384   33.570   25.030   25.269   24.161   5.6578   1.8869   5.1373   1.8461 0.5205550 2.639752 
1 1 1   18    2   15 o   5.0177   1.1135   27.852   12.630   21.888   18.110   33.499   17.624   4.5894   1.6030   5.4460   1.5460 -0.8565259 2.227080 
1 1 1   18    2   16 o   8.3527   1.3244   93.936   22.576  120.970   28.833   51.100   36.294   10.446   1.3801   6.2596   2.2609 4.186207 2.648875 
1 1 1   18    2   17 o   4.7743   1.2332   19.870   17.721  -7.0196   25.119   46.513   25.004   3.5081   1.6032   6.0404   1.8742 -2.532224 2.466353 
1 1 1   18    2   18 o   5.1702   1.2313   34.300   16.906   10.177   27.797   48.462   21.298   4.1502   1.8023   6.1902   1.6782 -2.040051 2.462630 
1 1 1   18    2   19 f   4.1464   1.1711   16.063   14.704   9.3224   19.531   24.880   22.339   3.6963   1.5548   4.5966   1.7516 -0.9002397 2.342173 
1 1 1   18    2   20 o   4.9660   1.4275   28.016   20.619   49.400   37.711   18.897   24.626   5.6453   2.2401   4.2866   1.7700 1.358671 2.854982 
1 1 1   18    2   21 o   5.2281   1.4515   37.326   22.952   57.355   33.551   19.707   31.467   6.0078   2.1732   4.4483   1.9247 1.559484 2.902959 
1 1 1   18    3    0 o   2.2501   1.5105  -6.7916   19.167   0.0000   0.0000  -6.7916   19.167   2.2501   1.5105   2.2501   1.5105 -0.000000 0.000000 
1 1 1   18    3    1 o   4.7138   1.7431   19.883   21.762   19.883   21.762   0.0000   0.0000   4.7138   1.7431  ?   ?       ?      ? 
1 1 1   18    3    2 o   5.6592   0.9963   32.415   10.865   44.564   18.635   26.158   13.374   6.3911   1.4860   4.9272   1.3273 1.463881 1.992511 
1 1 1   18    3    3 o   3.0626   0.9534  -3.0007   11.252   1.5749   14.069 -11.1226   18.744   3.1044   1.3135   3.0208   1.3821 0.8360100E-01 1.906709 
1 1 1   18    3    4 o   4.6759   1.1151   18.827   11.535   13.376   13.644   32.482   21.595   3.8468   1.3867   5.5050   1.7467 -1.658198 2.230254 
1 1 1   18    3    5 o   6.0978   1.0146   16.100   14.819 -11.2539   17.306   91.300   28.694   2.8796   1.3214   9.3161   1.5400 -6.436558 2.029209 
1 1 1   18    3    6 o   3.9593   0.9995   13.541   10.975  -6.3590   19.816   22.346   13.181   3.3160   1.4774   4.6025   1.3465 -1.286441 1.998935 
1 1 1   18    3    7 f   6.3254   0.9299   53.061   11.865   10.533   20.740   73.749   14.465   4.1343   1.6545   8.5166   0.8492 -4.382301 1.859702 
1 1 1   18    3    8 o   5.4981   2.0787   30.300   31.304   30.300   31.304   0.0000   0.0000   5.4981   2.0787  ?   ?       ?      ? 
1 1 1   18    3    9 o   6.5832   0.8774   46.526   11.090   40.630   16.934   50.955   14.676   6.1178   1.4126   7.0487   1.0410 -0.9308252 1.754723 
1 1 1   18    3   10 o   4.4442   0.9964   20.387   11.114   31.820   14.463   3.9024   17.367   5.3867   1.3462   3.5018   1.4692 1.884905 1.992733 
1 1 1   18    3   11 f   4.5438   1.1276   20.075   12.680   22.102   18.421   18.249   17.479   4.6958   1.6180   4.3919   1.5710 0.3039417 2.255268 
1 1 1   18    3   12 o   4.9495   1.1372   26.087   12.956   21.902   17.943   30.644   18.727   4.6254   1.5968   5.2736   1.6197 -0.6481862 2.274408 
1 1 1   18    3   13 o   6.1964   1.0917   38.864   12.981   55.541   22.639   30.695   15.845   7.0846   1.6315   5.3081   1.4510 1.776530 2.183356 
1 1 1   18    3   14 o   6.2232   1.1732   43.123   14.697   41.380   23.373   44.262   18.900   6.1004   1.7954   6.3460   1.5109 -0.2456150 2.346485 
1 1 1   18    3   15 f   4.7028   1.1617   21.634   13.683   14.451   18.812   29.703   19.937   4.1831   1.6042   5.2225   1.6806 -1.039365 2.323348 
1 1 1   18    3   16 o   4.1523   1.2883   7.9541   20.128  -8.3000   37.100   14.734   23.962   4.0887   1.8970   4.2159   1.7438 -0.1271114 2.576696 
1 1 1   18    3   17 o   3.7120   1.1424   4.9790   15.811   3.0304   23.897   6.4962   21.087   3.7245   1.6427   3.6996   1.5879 0.2488136E-01 2.284752 
1 1 1   18    3   18 o   4.0231   1.0816   12.287   13.144  -2.8034   18.227   28.635   18.971   3.1431   1.4074   4.9031   1.6427 -1.760056 2.163193 
1 1 1   18    3   19 o   6.3085   1.0937   53.610   16.944   84.831   22.459   12.363   25.814   8.5564   1.3124   4.0605   1.7501 4.495874 2.187492 
1 1 1   18    3   20 o   4.8236   1.3001   30.300   17.564   24.687   25.130   35.661   24.558   4.5391   1.8195   5.1080   1.8575 -0.5689135 2.600201 
1 1 1   18    3   21 o   5.3544   1.3870   39.415   19.979   53.140   28.664   26.447   27.862   6.0263   2.0192   4.6825   1.9021 1.343811 2.774038 
1 1 1   18    4    0 o   2.5281   1.6637  -2.8545   21.388   0.0000   0.0000  -2.8545   21.388   2.5281   1.6637   2.5281   1.6637 -0.000000 0.000000 
1 1 1   18    4    1 o   5.7095   0.9933   34.700   11.235   28.923   14.850   42.432   17.179   5.1680   1.4014   6.2510   1.4080 -1.083068 1.986539 
1 1 1   18    4    2 o   6.0795   1.2816   28.246   14.771   17.396   16.555   70.600   32.709   4.2969   1.5298   7.8622   2.0566 -3.565358 2.563182 
1 1 1   18    4    3 o   7.2317   1.4471   56.604   20.200   56.604   20.200   0.0000   0.0000   7.2317   1.4471  ?   ?       ?      ? 
1 1 1   18    4    4 o   5.4799   1.1263   22.226   10.851   55.100   26.142   15.383   11.927   7.0324   1.8381   3.9274   1.3021 3.104956 2.252635 
1 1 1   18    4    5 o   5.8695   0.8813   36.783   10.018   36.036   14.483   37.469   13.873   5.8031   1.2820   5.9358   1.2096 -0.1327291 1.762610 
1 1 1   18    4    6 o   4.7129   1.0232   23.103   10.514   21.682   14.043   24.917   15.861   4.5584   1.4030   4.8675   1.4898 -0.3091083 2.046448 
1 1 1   18    4    7 o   3.9378   1.1366   9.4084   13.930 -14.8000   29.243   16.514   15.843   3.7271   1.7130   4.1486   1.4945 -0.4215302 2.273287 
1 1 1   18    4    8 o   3.6272   1.0440   6.7540   11.891   5.1398   17.610   8.1068   16.122   3.6035   1.4930   3.6508   1.4595 -0.4734588E-01 2.087907 
1 1 1   18    4    9 o   4.2455   1.7208   10.358   22.749   0.0000   0.0000   10.358   22.749  ?   ?    4.2455   1.7208      ?      ? 
1 1 1   18    4   10 o   5.0538   1.0850   28.280   12.036   32.115   16.308   23.691   17.839   5.3725   1.4735   4.7351   1.5929 0.6373491 2.169918 
1 1 1   18    4   11 f   3.5979   0.9959   5.0084   10.814   18.152   16.976  -3.9685   14.029   4.3744   1.5500   2.8214   1.2508 1.553044 1.991747 
1 1 1   18    4   12 o   5.3467   1.2024   26.618   15.890   53.519   24.429   6.8887   20.920   6.8027   1.7763   3.8907   1.6209 2.912008 2.404721 
1 1 1   18    4   13 f   4.7052   1.2734   15.427   14.862   25.700   29.905   12.057   17.127   5.4140   2.0351   3.9965   1.5312 1.417512 2.546765 
1 1 1   18    4   14 o   4.8320   1.2123   21.417   13.890   32.318   24.815   16.444   16.762   5.4684   1.8783   4.1956   1.5333 1.272803 2.424679 
1 1 1   18    4   15 o   5.5736   1.1492   34.674   14.860   49.455   19.439   13.890   23.050   6.7182   1.4861   4.4290   1.7533 2.289130 2.298380 
1 1 1   18    4   16 o   3.5410   1.4812   7.0843   17.567   0.0000   0.0000   7.0843   17.567  ?   ?    3.5410   1.4812      ?      ? 
1 1 1   18    4   17 o   5.4816   1.6179   41.840   29.201   52.266   45.167   34.352   38.277   5.7850   2.3935   5.1781   2.1773 0.6069131 3.235711 
1 1 1   18    4   18 o   4.5075   1.1965   21.604   14.529   21.496   19.291   21.745   22.087   4.4610   1.6426   4.5540   1.7402 -0.9302568E-01 2.393032 
1 1 1   18    4   19 o   5.3617   1.2834   31.160   18.553   3.5860   23.871   73.234   29.487   3.6196   1.6164   7.1038   1.9939 -3.484231 2.566816 
1 1 1   18    4   20 o   5.3276   1.2940   40.475   19.865   4.7873   32.904   60.942   24.919   4.0243   1.8374   6.6309   1.8226 -2.606536 2.588038 
1 1 1   18    5    0 o   5.7137   2.3940   48.300   27.454   48.300   27.454   0.0000   0.0000   5.7137   2.3940   5.7137   2.3940 -0.000000 0.000000 
1 1 1   18    5    1 o   6.0759   1.2069   39.538   14.746   36.743   18.256   44.785   25.014   5.7971   1.5461   6.3547   1.8537 -0.5575876 2.413829 
1 1 1   18    5    2 o   3.2154   1.0210  -6.6728   12.600  -3.2000   22.725  -8.2144   15.141   3.6697   1.6108   2.7612   1.2552 0.9085321 2.042081 
1 1 1   18    5    3 o   5.8232   0.9839   34.745   10.486   41.568   19.646   32.028   12.399   6.1659   1.5845   5.4806   1.1670 0.6853175 1.967893 
1 1 1   18    5    4 o   4.7747   1.9609   11.300   30.019   0.0000   0.0000   11.300   30.019  ?   ?    4.7747   1.9609      ?      ? 
1 1 1   18    5    5 o   7.1681   1.0691   46.197   15.876   16.448   19.682  101.600   26.860   4.4282   1.6537   9.9081   1.3555 -5.479950 2.138193 
1 1 1   18    5    6 o   4.9206   1.0868   23.374   15.244   45.636   18.819 -19.1000   25.994   6.4384   1.4908   3.4028   1.5819 3.035583 2.173686 
1 1 1   18    5    7 o   4.7288   0.9661   25.228   10.047   31.781   12.823   14.806   16.171   5.4049   1.2157   4.0527   1.5018 1.352262 1.932134 
1 1 1   18    5    8 o   8.7679   0.9957   65.351   15.495  154.700   29.184   30.276   18.285   12.234   1.1927   5.3015   1.5947 6.932675 1.991377 
1 1 1   18    5    9 o   6.6095   1.0310   47.640   13.180   44.731   17.507   51.446   20.024   6.3908   1.4077   6.8282   1.5067 -0.4374504 2.061974 
1 1 1   18    5   10 f   5.2635   1.1221   27.321   15.026   51.269   20.841   1.3979   21.684   6.7912   1.5664   3.7358   1.6070 3.055404 2.244148 
1 1 1   18    5   11 o   4.6285   1.1909   20.057   14.327   17.092   20.611   22.830   19.930   4.4659   1.6871   4.7910   1.6812 -0.3251400 2.381770 
1 1 1   18    5   12 o   5.3862   1.3305   31.192   17.619   29.923   26.216   32.238   23.794   5.3445   1.9227   5.4278   1.8396 -0.8334875E-01 2.661018 
1 1 1   18    5   13 o   6.0767   1.1965   40.419   14.900   37.433   24.040   42.282   18.987   5.9102   1.8384   6.2432   1.5320 -0.3329749 2.393066 
1 1 1   18    5   14 o   4.0704   1.1134   12.075   13.921   23.620   18.215  -4.1363   21.585   4.6913   1.6094   3.4496   1.5391 1.241677 2.226860 
1 1 1   18    5   15 o   4.2592   1.1718   13.479   14.502   20.118   21.007   7.4339   20.045   4.6352   1.7128   3.8833   1.5994 0.7518790 2.343503 
1 1 1   18    5   16 o   5.1953   1.3953   29.467   18.891   30.907   34.932   28.872   22.458   5.3649   2.1471   5.0257   1.7826 0.3392057 2.790639 
1 1 1   18    5   17 o   6.1013   1.3692   54.269   19.610   70.206   27.647   38.131   27.820   7.0339   1.9142   5.1687   1.9583 1.865173 2.738432 
1 1 1   18    5   18 o   4.5900   1.2574   17.365   18.022  -3.7803   25.288   39.185   25.689   3.6131   1.6343   5.5668   1.9112 -1.953636 2.514702 
1 1 1   18    5   19 o   6.4859   1.0408   61.129   17.530   97.041   21.959  -1.9563   29.105   9.2496   1.1870   3.7221   1.7101 5.527497 2.081690 
1 1 1   18    5   20 o   5.0788   1.3315   30.452   19.256   64.052   30.349   7.8090   24.914   6.3891   2.0752   3.7686   1.6690 2.620473 2.663046 
1 1 1   18    6    0 o   2.3097   1.0959  -5.4351   13.417 -12.8000   24.455  -2.2639   16.047   2.4196   1.6476   2.1998   1.4453 -0.000000 0.000000 
1 1 1   18    6    1 o   2.4910   1.1157  -4.6780   11.463  -4.6780   11.463   0.0000   0.0000   2.4910   1.1157  ?   ?       ?      ? 
1 1 1   18    6    2 o   4.8928   0.9727   25.469   10.118   31.958   14.231   18.834   14.389   5.4548   1.3189   4.3309   1.4300 1.123917 1.945345 
1 1 1   18    6    3 f   5.3765   1.0668   30.374   11.608   33.502   19.279   28.596   14.539   5.5867   1.6267   5.1664   1.3807 0.4203334 2.133630 
1 1 1   18    6    4 o   4.3402   1.0748   17.806   11.386   18.009   17.824   17.666   14.800   4.4250   1.5861   4.2554   1.4508 0.1696768 2.149537 
1 1 1   18    6    5 o   5.5598   1.5370   34.083   17.663   0.0000   0.0000   34.083   17.663  ?   ?    5.5598   1.5370      ?      ? 
1 1 1   18    6    6 o   4.0054   1.3986   15.918   13.786   0.0000   0.0000   15.918   13.786  ?   ?    4.0054   1.3986      ?      ? 
1 1 1   18    6    7 o   4.9281   0.9982   27.432   11.738   4.0389   19.847   40.016   14.557   3.7413   1.5702   6.1150   1.2328 -2.373726 1.996352 
1 1 1   18    6    8 o   6.4363   1.2389   48.715   15.554   35.000   31.051   53.308   17.971   5.8360   2.0933   7.0366   1.3256 -1.200552 2.477708 
1 1 1   18    6    9 o   3.9506   1.1573   7.9387   13.264   7.3849   15.264   9.6461   26.802   3.5114   1.4143   4.3898   1.8323 -0.8784494 2.314656 
1 1 1   18    6   10 o   4.2002   1.1811   11.942   14.340   14.896   17.282   5.4136   25.694   4.1699   1.5510   4.2306   1.7817 -0.6076336E-01 2.362223 
1 1 1   18    6   12 o   4.6069   1.0642   21.774   11.489   26.678   15.525   15.837   17.082   4.9896   1.4617   4.2242   1.5472 0.7654176 2.128490 
1 1 1   18    6   13 o   4.1613   1.1515   9.5957   12.742   22.920   24.371   4.5833   14.948   4.9738   1.8435   3.3487   1.3805 1.625115 2.303086 
1 1 1   18    6   14 o   5.4989   1.1513   35.195   14.781   47.958   18.667   13.741   24.202   6.5703   1.4586   4.4276   1.7818 2.142737 2.302671 
1 1 1   18    6   15 o   4.4076   1.1003   18.386   13.588   35.418   18.935   0.3025   19.511   5.4301   1.6204   3.3850   1.4890 2.045040 2.200682 
1 1 1   18    6   16 o   3.5068   1.1136  -2.4355   15.435  -4.3966   19.020   1.3471   26.416   3.1558   1.4233   3.8578   1.7130 -0.7019768 2.227186 
1 1 1   18    6   17 o   4.0091   1.1722   13.480   14.274   18.099   26.110   11.511   17.047   4.3450   1.8106   3.6732   1.4894 0.6717460 2.344445 
1 1 1   18    6   18 o   4.6446   1.1747   14.829   16.742 -15.1987   22.599   51.360   24.926   3.0528   1.4370   6.2364   1.8587 -3.183582 2.349479 
1 1 1   18    6   19 o   5.4622   1.4922   38.506   19.571   35.336   21.499   53.841   47.281   5.1777   1.7487   5.7468   2.4184 -0.5691171 2.984352 
1 1 1   18    6   20 o   4.8352   1.4228   23.365   21.196   7.5206   25.198   61.700   39.195   3.7727   1.6743   5.8976   2.3009 -2.124906 2.845548 
1 1 1   18    7    0 o   2.1798   1.4709  -7.9728   18.627   0.0000   0.0000  -7.9728   18.627   2.1798   1.4709   2.1798   1.4709 -0.000000 0.000000 
1 1 1   18    7    1 o   5.4918   2.0355   27.300   29.710   27.300   29.710   0.0000   0.0000   5.4918   2.0355  ?   ?       ?      ? 
1 1 1   18    7    2 o   5.2080   1.3505   21.658   19.073   7.5791   25.673   39.000   28.494   4.3432   1.8014   6.0728   2.0126 -1.729636 2.701048 
1 1 1   18    7    3 o   6.9189   0.8550   50.090   10.981   51.246   18.676   49.479   13.575   6.8838   1.4041   6.9540   0.9760 -0.7021236E-01 1.710022 
1 1 1   18    7    4 o   6.3765   1.1837   46.636   13.679   47.746   15.497   42.718   29.110   6.6478   1.2101   6.1052   2.0348 0.5425344 2.367452 
1 1 1   18    7    5 o   4.3120   1.0957   17.452   13.343 -12.2000   26.126   27.915   15.519   3.5841   1.6368   5.0398   1.4572 -1.455620 2.191428 
1 1 1   18    7    6 o   9.5337   0.7075   92.087   13.303   87.492   17.252   98.827   20.895   9.2582   0.9317   9.8092   1.0651 -0.5509386 1.415082 
1 1 1   18    7    7 o   5.0616   1.1025   27.053   12.065   25.172   15.522   29.924   19.176   4.8507   1.4715   5.2726   1.6422 -0.4218950 2.205068 
1 1 1   18    7    8 o   4.9816   1.1610   25.342   13.396   35.178   20.980   18.573   17.405   5.5988   1.7134   4.3644   1.5670 1.234459 2.321943 
1 1 1   18    7    9 o   3.5241   1.0106   3.3629   12.133   15.095   15.804 -13.4779   18.935   4.0910   1.4898   2.9571   1.3661 1.133902 2.021270 
1 1 1   18    7   10 o   4.4284   1.2623   12.816   17.156   14.272   25.383   11.591   23.277   4.5522   1.8273   4.3046   1.7421 0.2476406 2.524648 
1 1 1   18    7   11 o   4.3164   1.1677   10.675   16.498 -22.7000   27.089   30.352   20.800   3.3677   1.5815   5.2651   1.7184 -1.897392 2.335351 
1 1 1   18    7   12 o   4.2278   1.2354   4.8658   15.590  -0.2731   18.428   17.800   29.236   3.4408   1.4808   5.0147   1.9779 -1.573896 2.470826 
1 1 1   18    7   13 o   8.1831   1.2275   77.659   19.463   82.641   27.126   72.374   27.941   8.5109   1.6532   7.8553   1.8150 0.6555390 2.455055 
1 1 1   18    7   14 o   4.0898   1.1162   11.750   13.385   20.135   18.564   2.6695   19.317   4.5601   1.6204   3.6195   1.5357 0.9406137 2.232449 
1 1 1   18    7   15 o   4.5093   1.3191   11.373   18.681   34.549   32.501  -0.0604   22.828   5.4137   2.0999   3.6049   1.5970 1.808798 2.638148 
1 1 1   18    7   16 o   4.2227   1.1726   17.290   15.709  -0.5513   24.045   30.577   20.750   3.5428   1.5989   4.9027   1.7157 -1.359911 2.345222 
1 1 1   18    7   17 o   5.8740   1.9443   44.016   26.596   44.016   26.596   0.0000   0.0000   5.8740   1.9443  ?   ?       ?      ? 
1 1 1   18    7   18 o   3.6866   1.1191  -1.1530   14.536   29.473   25.808 -15.3843   17.592   4.7753   1.8659   2.5978   1.2361 2.177527 2.238214 
1 1 1   18    7   19 o   5.9487   1.3665   53.052   22.005   16.300   34.752   77.653   28.432   4.4276   1.9655   7.4699   1.8990 -3.042345 2.732979 
1 1 1   18    7   20 o   4.7828   1.3399   17.790   20.213   58.400   32.995  -6.6046   25.573   6.1461   2.1627   3.4194   1.5824 2.726790 2.679812 
1 1 1   18    8    1 o   4.3749   1.0269   14.988   10.700   5.1503   13.095   34.746   18.559   3.1901   1.3009   5.5596   1.5894 -2.369492 2.053861 
1 1 1   18    8    2 o   6.2241   1.6002   44.001   20.030   44.001   20.030   0.0000   0.0000   6.2241   1.6002  ?   ?       ?      ? 
1 1 1   18    8    3 o   4.9546   1.2082   17.939   14.100   46.100   26.438   6.7447   16.668   6.3223   1.9211   3.5869   1.4657 2.735368 2.416373 
1 1 1   18    8    4 o   4.3803   1.0853   17.105   13.145   29.651   16.750  -3.0146   21.212   5.2232   1.5149   3.5374   1.5544 1.685735 2.170506 
1 1 1   18    8    5 o   5.7675   1.2678   34.201   15.704   44.687   26.271   28.371   19.589   6.3512   1.9117   5.1838   1.6656 1.167424 2.535511 
1 1 1   18    8    6 o   4.3287   1.9069  -2.8000   32.107   0.0000   0.0000  -2.8000   32.107  ?   ?    4.3287   1.9069      ?      ? 
1 1 1   18    8    7 o   3.8894   1.2389  -7.7220   20.198 -10.6000   30.600  -5.5000   26.887   3.9391   1.7882   3.8396   1.7151 0.9950352E-01 2.477722 
1 1 1   18    8    8 o   4.3886   1.0840   13.117   14.006 -11.9756   20.614   34.634   19.090   3.1613   1.4475   5.6159   1.6139 -2.454612 2.167971 
1 1 1   18    8    9 o   4.0701   1.2334   3.2760   16.827   3.7000   30.131   3.0838   20.285   4.4236   1.8984   3.7166   1.5751 0.7070413 2.466745 
1 1 1   18    8   10 o   3.8864   1.0684   11.000   12.611   19.434   15.558  -5.1575   21.534   4.3401   1.4875   3.4327   1.5340 0.9073539 2.136746 
1 1 1   18    8   11 o   4.6950   1.1992   20.201   14.319   20.887   18.683   19.224   22.292   4.6617   1.6282   4.7282   1.7610 -0.6646156E-01 2.398361 
1 1 1   18    8   12 o   3.5127   1.4172   7.0029   15.352   0.0000   0.0000   7.0029   15.352  ?   ?    3.5127   1.4172      ?      ? 
1 1 1   18    8   13 o   4.1480   1.1880   9.5240   14.812   16.817   24.741   5.4500   18.491   4.6282   1.8214   3.6679   1.5257 0.9603128 2.375970 
1 1 1   18    8   14 o   3.4600   1.0715   1.8505   13.782   9.8444   15.521 -27.9540   29.969   3.5860   1.4326   3.3340   1.5938 0.2519300 2.143048 
1 1 1   18    8   15 o   3.1582   1.0594 -22.4821   18.153 -13.6074   24.040 -34.2579   27.691   3.2625   1.5182   3.0540   1.4781 0.2084775 2.118834 
1 1 1   18    8   16 o   4.9959   1.3826   34.368   20.801   17.422   37.288   42.024   25.063   4.5278   2.0213   5.4640   1.8871 -0.9362159 2.765255 
1 1 1   18    8   17 o   5.6325   1.1521   39.372   13.766   35.176   21.071   42.497   18.182   5.3240   1.7291   5.9411   1.5231 -0.6170731 2.304260 
1 1 1   18    8   18 o   6.6502   1.4207   67.371   20.365   71.014   23.192   55.100   42.566   7.5058   1.5942   5.7947   2.3521 1.711112 2.841403 
1 1 1   18    8   19 o   3.9303   1.1630   10.863   16.029   29.005   23.827  -4.1349   21.664   4.6587   1.8004   3.2019   1.4727 1.456793 2.326014 
1 1 1   18    9    0 o   9.4183   0.8629   94.621   15.493   96.698   21.882   92.532   21.940   9.5369   1.1986   9.2998   1.2416 -0.000000 0.000000 
1 1 1   18    9    1 o   5.9373   1.0619   30.989   12.064   19.231   14.148   62.306   23.090   4.3341   1.4173   7.5404   1.5816 -3.206330 2.123730 
1 1 1   18    9    2 o   9.0795   0.7901   83.211   14.156   95.160   22.356   75.212   18.290   9.6018   1.1641   8.5573   1.0687 1.044514 1.580296 
1 1 1   18    9    3 o   4.4005   1.1642   13.656   15.147  -5.2000   22.889   28.348   20.204   3.6057   1.5982   5.1952   1.6935 -1.589511 2.328496 
1 1 1   18    9    4 o   6.4391   1.2702   47.106   16.972   51.938   21.759   39.600   27.121   6.8550   1.6139   6.0232   1.9620 0.8317842 2.540472 
1 1 1   18    9    5 o   6.6519   1.9553   50.790   27.739   50.790   27.739   0.0000   0.0000   6.6519   1.9553  ?   ?       ?      ? 
1 1 1   18    9    6 o   3.4077   1.0694  -2.9231   14.067   2.0572   16.965 -13.8786   25.162   3.3636   1.4335   3.4518   1.5874 -0.8820343E-01 2.138871 
1 1 1   18    9    7 o   2.8180   1.3036 -12.8521   17.328   0.0000   0.0000 -12.8521   17.328  ?   ?    2.8180   1.3036      ?      ? 
1 1 1   18    9    8 o   5.4246   1.3430   31.058   18.625   6.5948   35.039   40.693   21.990   4.8044   2.0541   6.0448   1.7307 -1.240400 2.686022 
1 1 1   18    9    9 o   6.2992   0.9590   44.978   12.046   59.382   16.454   28.342   17.683   7.5374   1.0915   5.0611   1.5771 2.476333 1.917944 
1 1 1   18    9   10 f   4.5805   1.2517   11.844   18.280   30.249   23.141 -18.7000   29.812   5.4139   1.8143   3.7470   1.7249 1.666914 2.503410 
1 1 1   18    9   11 o   6.4848   1.1092   46.095   14.102   47.318   21.727   45.204   18.538   6.5359   1.6592   6.4338   1.4725 0.1020570 2.218370 
1 1 1   18    9   12 o   4.4995   1.2182   14.493   16.807   32.567   23.199  -5.4736   24.383   5.3799   1.8165   3.6192   1.6237 1.760704 2.436419 
1 1 1   18    9   13 o   4.9439   1.2178   24.784   14.847   19.444   20.229   31.019   21.860   4.5507   1.6810   5.3371   1.7626 -0.7863216 2.435641 
1 1 1   18    9   14 o   3.6311   1.1270   1.3996   15.385   0.9772   19.671   2.0649   24.689   3.4420   1.5050   3.8202   1.6779 -0.3781900 2.253966 
1 1 1   18    9   15 o   4.4130   1.2433   20.946   16.088   16.501   20.423   28.217   26.117   4.0591   1.6356   4.7669   1.8728 -0.7078428 2.486534 
1 1 1   18    9   16 o   4.1929   1.2642   8.6197   16.467   21.753   32.761   4.1796   19.049   4.8726   2.0291   3.5131   1.5086 1.359488 2.528455 
1 1 1   18    9   17 o   4.0556   1.1713   13.243   16.358   28.808   21.978  -6.0895   24.493   4.7437   1.7522   3.3676   1.5550 1.376021 2.342652 
1 1 1   18    9   18 f   5.5624   1.1191   41.039   15.653   64.640   20.779   10.073   23.801   7.2470   1.4836   3.8779   1.6759 3.369118 2.238199 
1 1 1   18    9   19 o   4.5995   1.3084   23.790   17.169   37.852   31.301   17.739   20.534   5.1271   2.0388   4.0720   1.6403 1.055110 2.616782 
1 1 1   18   10    0 f   5.6376   2.4451   48.231   28.483   0.0000   0.0000   48.231   28.483   5.6376   2.4451   5.6376   2.4451 -0.000000 0.000000 
1 1 1   18   10    1 o   4.0582   1.5462   13.387   17.405   13.387   17.405   0.0000   0.0000   4.0582   1.5462  ?   ?       ?      ? 
1 1 1   18   10    2 o   5.7423   1.0947   35.927   12.668   39.967   20.050   33.242   16.344   5.9878   1.6304   5.4968   1.4614 0.4910650 2.189493 
1 1 1   18   10    3 o   4.7272   2.0198   7.9000   33.839   0.0000   0.0000   7.9000   33.839  ?   ?    4.7272   2.0198      ?      ? 
1 1 1   18   10    4 o   4.8973   1.4558   26.329   15.305   0.0000   0.0000   26.329   15.305  ?   ?    4.8973   1.4558      ?      ? 
1 1 1   18   10    5 o   4.9813   1.2736   23.659   15.831   27.200   26.240   21.633   19.852   5.2613   1.9190   4.7012   1.6751 0.5600929 2.547256 
1 1 1   18   10    6 o   5.6716   1.2738   31.287   15.989   48.624   26.774   21.677   19.934   6.6018   1.9155   4.7413   1.6797 1.860518 2.547617 
1 1 1   18   10    7 o   3.2408   1.3941   0.4575   16.318   0.0000   0.0000   0.4575   16.318  ?   ?    3.2408   1.3941      ?      ? 
1 1 1   18   10    8 o   3.9764   1.2090   2.3785   17.253  -3.0254   22.881   9.5000   26.267   3.6173   1.6008   4.3356   1.8121 -0.7182884 2.417948 
1 1 1   18   10    9 o   5.3154   1.0798   25.668   12.277   13.770   15.163   48.313   20.919   3.9792   1.4577   6.6515   1.5934 -2.672288 2.159580 
1 1 1   18   10   10 o   6.7550   1.3885   42.438   16.957   71.100   37.562   35.102   19.004   7.8407   2.2670   5.6692   1.6040 2.171419 2.777061 
1 1 1   18   10   11 o   4.7861   1.0546   25.093   12.174   36.889   16.322   10.302   18.276   5.7159   1.4310   3.8563   1.5496 1.859653 2.109275 
1 1 1   18   10   12 o   4.2700   1.1296   14.052   14.301   26.139   17.740  -8.3858   24.171   4.9590   1.5842   3.5810   1.6108 1.378028 2.259254 
1 1 1   18   10   13 o   2.5350   1.2087 -17.6983   17.006 -17.6983   17.006   0.0000   0.0000   2.5350   1.2087  ?   ?       ?      ? 
1 1 1   18   10   14 o   6.0619   1.2526   45.016   17.784   73.192   26.136   20.727   24.267   7.6302   1.7500   4.4935   1.7926 3.136649 2.505134 
1 1 1   18   10   15 o   5.6587   1.3173   46.173   19.293   10.434   39.510   57.363   22.107   4.5584   2.0541   6.7589   1.6499 -2.200496 2.634642 
1 1 1   18   10   16 o   5.3371   1.3809   35.614   17.521   30.710   40.094   36.772   19.479   5.2338   2.2161   5.4404   1.6481 -0.2065454 2.761714 
1 1 1   18   10   17 o   4.3350   1.3796   10.380   22.980   20.080   42.931   6.4843   27.206   4.7624   2.1441   3.9075   1.7366 0.8549423 2.759144 
1 1 1   18   10   18 o   6.0375   1.3060   53.436   17.084   55.417   20.487   48.917   30.952   6.5133   1.5872   5.5618   2.0744 0.9515257 2.611944 
1 1 1   18   11    0 o   3.5209   2.1137   15.200   26.767   15.200   26.767   0.0000   0.0000   3.5209   2.1137   3.5209   2.1137 -0.000000 0.000000 
1 1 1   18   11    1 o   3.5245   1.4081   7.6985   14.994   7.6985   14.994   0.0000   0.0000   3.5245   1.4081  ?   ?       ?      ? 
1 1 1   18   11    2 f   3.3711   0.9611   5.2778   10.476  -7.7459   17.603   12.420   13.035   3.0207   1.3652   3.7214   1.3533 -0.7007558 1.922299 
1 1 1   18   11    3 o   5.7204   1.6758   35.819   20.405   0.0000   0.0000   35.819   20.405  ?   ?    5.7204   1.6758      ?      ? 
1 1 1   18   11    4 o   6.9297   0.9538   53.929   12.329   40.658   20.097   61.937   15.611   6.0815   1.6224   7.7779   1.0035 -1.696496 1.907658 
1 1 1   18   11    5 o   5.3247   1.2768   30.850   16.321   37.287   19.336   14.900   30.436   5.7951   1.6104   4.8542   1.9818 0.9409299 2.553606 
1 1 1   18   11    6 o   5.1537   1.3093   19.736   15.516   48.526   31.594   10.586   17.812   6.4317   2.1187   3.8757   1.5390 2.555983 2.618684 
1 1 1   18   11    7 o   4.2664   1.1105   12.894   13.643  -2.6106   18.988   29.440   19.615   3.3368   1.4684   5.1959   1.6664 -1.859123 2.221028 
1 1 1   18   11    8 o   4.3224   1.0933   12.692   14.070 -12.8083   21.816   30.851   18.410   3.2701   1.4943   5.3746   1.5964 -2.104474 2.186613 
1 1 1   18   11    9 o   3.7889   1.6261   1.3408   22.107   0.0000   0.0000   1.3408   22.107  ?   ?    3.7889   1.6261      ?      ? 
1 1 1   18   11   10 o   5.9412   0.9826   38.871   13.476   9.0572   19.060   68.671   19.055   3.8400   1.5680   8.0424   1.1847 -4.202421 1.965250 
1 1 1   18   11   11 o   4.6444   1.3825   9.3680   20.543   5.3000   37.595   11.100   24.530   4.9068   2.1134   4.3820   1.7829 0.5248103 2.765019 
1 1 1   18   11   12 o   4.3803   1.2308   19.481   16.170   23.608   20.418   12.539   26.483   4.5507   1.6872   4.2098   1.7925 0.3408332 2.461668 
1 1 1   18   11   13 f   6.4947   1.3288   54.218   18.484   61.876   25.413   45.615   26.936   7.0347   1.7991   5.9547   1.9560 1.079968 2.657596 
1 1 1   18   11   14 o   5.8783   1.5328   51.109   22.791   40.395   28.044   71.952   39.114   5.2916   1.9743   6.4650   2.3453 -1.173364 3.065656 
1 1 1   18   11   15 f   10.649   1.3154  141.865   25.831  147.498   32.437  132.100   42.706   11.403   1.4223   9.8957   2.2132 1.507463 2.630846 
1 1 1   18   11   16 o   5.4560   1.4096   41.858   18.799   48.300   36.244   39.487   21.987   5.5371   2.1964   5.3749   1.7673 0.1622276 2.819181 
1 1 1   18   11   17 o   4.9448   1.1215   29.877   14.189   49.827   20.101   10.064   20.032   6.2008   1.6075   3.6889   1.5644 2.511967 2.243080 
1 1 1   18   11   18 o   3.8524   1.2184   5.2390   18.705   10.560   30.352   1.9805   23.751   4.1347   1.8361   3.5700   1.6020 0.5647709 2.436749 
1 1 1   18   12    1 o   4.2933   1.1509   16.325   13.425   23.414   14.762 -17.6000   32.292   4.6797   1.4381   3.9070   1.7973 0.7726607 2.301851 
1 1 1   18   12    2 o   4.4929   1.2450   16.062   14.384   12.200   31.010   17.121   16.237   4.7563   1.9768   4.2295   1.5140 0.5267711 2.490015 
1 1 1   18   12    3 o   6.8493   1.4573   51.969   19.350   51.969   19.350   0.0000   0.0000   6.8493   1.4573  ?   ?       ?      ? 
1 1 1   18   12    4 f   6.4652   2.1514   49.400   32.547   0.0000   0.0000   49.400   32.547  ?   ?    6.4652   2.1514      ?      ? 
1 1 1   18   12    5 o   6.7646   0.9971   51.356   13.297   67.342   18.354   33.697   19.290   8.0318   1.1426   5.4974   1.6344 2.534404 1.994166 
1 1 1   18   12    6 o   6.4983   1.3372   44.154   16.073   48.526   35.266   43.008   18.058   6.6960   2.2397   6.3007   1.4614 0.3953261 2.674329 
1 1 1   18   12    7 o   4.1561   1.1791   9.9499   14.990   6.6658   21.737   12.927   20.699   4.0313   1.6636   4.2810   1.6715 -0.2496724 2.358288 
1 1 1   18   12    8 o   4.6738   1.2324   16.574   16.357   33.835   24.052   1.7225   22.310   5.5612   1.8494   3.7863   1.6294 1.774904 2.464820 
1 1 1   18   12    9 o   3.3022   1.0865 -11.0554   15.477  -4.4191   17.506 -34.8000   33.114   3.1023   1.3850   3.5020   1.6745 -0.3996663 2.173015 
1 1 1   18   12   10 o   4.8601   1.3071   20.397   15.321   20.963   17.191   18.209   33.782   4.5594   1.5636   5.1609   2.0952 -0.6014285 2.614274 
1 1 1   18   12   11 o   4.6320   1.3484   16.688   19.692   38.683   32.956   4.4750   24.558   5.4532   2.1147   3.8109   1.6736 1.642325 2.696818 
1 1 1   18   12   12 o   3.5897   1.1011   0.3171   14.568  -8.2645   18.780   13.285   23.086   3.0075   1.3788   4.1718   1.7172 -1.164244 2.202196 
1 1 1   18   12   13 o   4.4290   1.1229   24.299   13.238   14.158   19.966   32.254   17.683   3.8710   1.5956   4.9869   1.5804 -1.115893 2.245783 
1 1 1   18   12   14 o   4.1102   1.2979  -7.2899   21.018   25.200   36.021 -24.0609   25.880   5.0940   2.1250   3.1263   1.4908 1.967680 2.595804 
1 1 1   18   12   15 o   5.6608   1.3893   49.582   21.229   59.651   24.263   16.700   43.845   6.6499   1.7863   4.6717   2.1284 1.978132 2.778656 
1 1 1   18   12   16 o   4.7454   1.4241   25.412   22.427   24.100   41.470   25.955   26.663   4.8385   2.1475   4.6522   1.8709 0.1863346 2.848179 
1 1 1   18   12   17 o   5.5044   1.3334   46.981   21.934  -0.3000   39.056   68.764   26.510   4.0590   1.9038   6.9497   1.8674 -2.890738 2.666769 
1 1 1   18   13    0 o   4.4518   1.5820   31.460   16.974   23.500   34.725   33.960   19.457   4.1165   2.4383   4.7870   2.0163 -0.000000 0.000000 
1 1 1   18   13    1 o   3.7651   1.4834   9.9528   16.427   9.9528   16.427   0.0000   0.0000   3.7651   1.4834  ?   ?       ?      ? 
1 1 1   18   13    2 o   7.0132   1.0853   54.893   15.219   70.492   20.968   37.523   22.126   8.2082   1.2772   5.8182   1.7551 2.389998 2.170665 
1 1 1   18   13    3 o   4.7936   1.1552   22.928   13.346   19.275   19.184   26.355   18.580   4.5613   1.6443   5.0259   1.6229 -0.4645734 2.310320 
1 1 1   18   13    4 o   4.1237   1.1557   4.1172   16.735   24.720   20.384 -38.4860   29.312   4.9874   1.7026   3.2600   1.5632 1.727373 2.311384 
1 1 1   18   13    5 f   5.0013   1.1868   23.528   14.559   36.626   21.389   12.222   19.873   5.8175   1.7190   4.1850   1.6368 1.632427 2.373608 
1 1 1   18   13    6 o   5.3903   1.2352   31.529   15.484   37.910   20.914   23.789   23.035   5.8323   1.6931   4.9482   1.7990 0.8841128 2.470454 
1 1 1   18   13    7 o   6.7887   1.1648   45.973   14.065   72.300   28.487   37.487   16.173   7.8075   1.8523   5.7699   1.4128 2.037583 2.329583 
1 1 1   18   13    8 o   7.5936   1.0803   63.496   15.769   58.212   24.785   67.089   20.440   7.1855   1.7426   8.0017   1.2772 -0.8162622 2.160567 
1 1 1   18   13    9 o   5.2512   1.5239   20.703   25.579   18.300   35.171   23.400   37.267   5.1157   2.1140   5.3867   2.1953 -0.2710118 3.047713 
1 1 1   18   13   10 f   4.3684   1.3982   1.3881   26.240   3.5435   36.566  -0.9000   37.675   4.4030   1.9808   4.3339   1.9739 0.6908703E-01 2.796380 
1 1 1   18   13   11 o   4.5298   1.1731   22.546   14.056   27.344   19.426   17.275   20.363   4.8280   1.6617   4.2315   1.6563 0.5965095 2.346219 
1 1 1   18   13   12 o   4.2462   1.1358   20.487   13.356   29.259   20.029   13.463   17.923   4.7355   1.6830   3.7569   1.5258 0.9785805 2.271691 
1 1 1   18   13   13 o   4.8226   1.2298   25.521   16.320   8.8865   24.686   38.434   21.751   4.0527   1.7282   5.5926   1.7502 -1.539842 2.459624 
1 1 1   18   13   14 f   5.6662   1.3410   45.329   18.539   33.358   29.051   53.554   24.080   5.0340   1.9761   6.2984   1.8134 -1.264497 2.682018 
1 1 1   18   13   15 o   5.6542   1.4587   47.715   23.029   25.800   38.230   60.196   28.851   4.8498   2.1099   6.4585   2.0148 -1.608747 2.917356 
1 1 1   18   13   16 o   4.9869   1.2810   25.861   18.013   1.9893   22.828   65.249   29.323   3.4649   1.5614   6.5088   2.0313 -3.043870 2.562050 
1 1 1   18   14    0 o   5.4207   2.5370   45.600   30.750   45.600   30.750   0.0000   0.0000   5.4207   2.5370   5.4207   2.5370 -0.000000 0.000000 
1 1 1   18   14    1 o   5.2462   2.0951   19.600   33.184   19.600   33.184   0.0000   0.0000   5.2462   2.0951  ?   ?       ?      ? 
1 1 1   18   14    2 o   4.3429   1.1242   12.011   14.156  -5.4584   19.589   31.105   20.480   3.3049   1.4710   5.3808   1.7003 -2.075869 2.248307 
1 1 1   18   14    3 o   5.9106   1.0681   42.171   17.697   70.411   20.648 -36.0000   34.354   8.1967   1.2595   3.6244   1.7254 4.572245 2.136202 
1 1 1   18   14    4 o   5.5970   1.2242   32.855   16.078   15.891   21.626   53.818   24.040   4.3786   1.7088   6.8154   1.7535 -2.436867 2.448479 
1 1 1   18   14    5 o   7.0548   1.1605   57.407   16.059   56.979   23.138   57.806   22.307   7.0121   1.6732   7.0975   1.6086 -0.8538580E-01 2.321032 
1 1 1   18   14    6 o   6.6656   1.0342   50.162   13.754   63.991   18.511   33.119   20.550   7.8394   1.1806   5.4917   1.6983 2.347769 2.068387 
1 1 1   18   14    7 o   4.4398   1.2295   9.5231   17.155  -8.8957   23.650   29.976   24.922   3.5107   1.5849   5.3689   1.8802 -1.858189 2.459093 
1 1 1   18   14    8 o   4.0429   1.1492   12.854   15.003  -1.0581   22.966   23.211   19.816   3.5421   1.5834   4.5436   1.6661 -1.001556 2.298490 
1 1 1   18   14    9 o   5.2466   1.4172   29.442   17.720   28.300   42.689   29.680   19.477   5.4438   2.2948   5.0495   1.6635 0.3942738 2.834308 
1 1 1   18   14   10 o   6.0427   1.2457   54.302   21.922 -32.7000   45.671   80.348   24.989   3.9639   1.9135   8.1215   1.5953 -4.157645 2.491324 
1 1 1   18   14   11 o   5.8838   1.0024   46.765   16.586   81.564   20.883 -12.6887   27.296   8.4239   1.2395   3.3438   1.5756 5.080075 2.004754 
1 1 1   18   14   12 o   5.2220   1.2899   28.885   18.663   53.865   26.417   3.9920   26.370   6.4883   1.9084   3.9558   1.7358 2.532451 2.579760 
1 1 1   18   14   13 o   3.9970   1.3041   1.0438   22.375  -5.4000   43.312   3.3894   26.132   4.2290   1.9904   3.7649   1.6856 0.4641452 2.608198 
1 1 1   18   14   14 o   6.7564   1.2583   64.877   18.283   80.045   23.518   41.709   29.066   8.0840   1.5102   5.4289   2.0130 2.655144 2.516521 
1 1 1   18   14   15 o   3.4675   1.0692   4.1603   14.683 -10.7625   22.556   15.135   19.343   3.0679   1.4415   3.8671   1.5795 -0.7992401 2.138357 
1 1 1   18   15    0 o   5.2896   2.6195   46.600   33.373   46.600   33.373   0.0000   0.0000   5.2896   2.6195   5.2896   2.6195 -0.000000 0.000000 
1 1 1   18   15    1 o   4.5705   1.4038   4.1830   23.986   10.700   33.351  -2.8000   34.523   4.7567   2.0180   4.3842   1.9519 0.3724880 2.807538 
1 1 1   18   15    2 o   6.5581   1.6452   48.608   21.542   0.0000   0.0000   48.608   21.542  ?   ?    6.5581   1.6452      ?      ? 
1 1 1   18   15    3 o   4.3044   1.9646 -15.6000   37.571   0.0000   0.0000 -15.6000   37.571  ?   ?    4.3044   1.9646      ?      ? 
1 1 1   18   15    4 o   4.7176   1.1429   22.403   13.214   27.765   17.979   16.104   19.486   5.0862   1.5911   4.3490   1.6411 0.7371368 2.285769 
1 1 1   18   15    5 o   4.9642   1.4147   18.775   18.874   16.061   21.526   27.800   39.250   4.3664   1.7047   5.5620   2.2583 -1.195611 2.829418 
1 1 1   18   15    6 o   3.8511   1.2325  -0.7160   17.100  -4.1296   19.451   10.900   35.882   3.1738   1.4347   4.5284   2.0043 -1.354630 2.464903 
1 1 1   18   15    7 o   4.4622   1.3349   13.506   19.270   13.924   22.923   12.500   35.581   4.2182   1.7207   4.7062   2.0414 -0.4880247 2.669888 
1 1 1   18   15    8 o   4.0119   1.1832   10.924   15.984   16.944   20.435   1.4370   25.655   4.2147   1.6564   3.8092   1.6900 0.4054475 2.366362 
1 1 1   18   15    9 o   6.9815   1.6599   81.817   28.529   59.600   40.139  104.500   40.557   5.9569   2.3272   8.0060   2.3674 -2.049121 3.319726 
1 1 1   18   15   10 o   3.6061   1.1100   2.3364   15.629 -13.5165   24.735   12.872   20.165   3.2626   1.5254   3.9496   1.6128 -0.6870239 2.219963 
1 1 1   18   15   11 o   4.1918   1.6657   16.308   20.880   0.0000   0.0000   16.308   20.880  ?   ?    4.1918   1.6657      ?      ? 
1 1 1   18   15   12 o   4.0394   1.2064   14.427   16.763   7.1203   27.460   18.768   21.165   3.9134   1.7417   4.1654   1.6698 -0.2520099 2.412801 
1 1 1   18   15   13 f   4.4150   1.2369   21.292   16.691   11.283   23.998   30.670   23.229   3.9539   1.6955   4.8760   1.8013 -0.9220946 2.473708 
1 1 1   18   15   14 o   6.5903   1.9406   64.087   27.301   64.087   27.301   0.0000   0.0000   6.5903   1.9406  ?   ?       ?      ? 
1 1 1   18   16    0 o   2.4752   1.7297 -24.1000   31.550 -24.1000   31.550   0.0000   0.0000   2.4752   1.7297   2.4752   1.7297 -0.000000 0.000000 
1 1 1   18   16    2 o   6.3342   2.2381   57.300   35.369   0.0000   0.0000   57.300   35.369  ?   ?    6.3342   2.2381      ?      ? 
1 1 1   18   16    3 o   7.6473   2.2364   83.271   36.370   83.271   36.370   0.0000   0.0000   7.6473   2.2364  ?   ?       ?      ? 
1 1 1   18   16    4 o   5.2188   1.3292   30.092   17.928   19.555   23.748   44.052   27.336   4.5216   1.7829   5.9160   1.9718 -1.394347 2.658328 
1 1 1   18   16    5 o   5.8860   1.5723   42.813   25.539   50.900   35.872   34.500   36.369   6.2428   2.2488   5.5292   2.1980 0.7136960 3.144552 
1 1 1   18   16    6 o   5.1504   1.2968   32.842   17.545   42.450   23.228   20.076   26.773   5.7537   1.8099   4.5471   1.8578 1.206589 2.593689 
1 1 1   18   16    7 o   5.1291   1.3013   34.775   17.010   44.973   25.741   26.870   22.663   5.6302   1.9134   4.6280   1.7641 1.002182 2.602539 
1 1 1   18   16    8 o   3.6330   1.1514   1.4621   17.291   1.8502   24.578   1.0818   24.330   3.6528   1.6351   3.6132   1.6214 0.3953862E-01 2.302725 
1 1 1   18   16    9 o   4.2813   1.2832   11.430   19.184   17.361   26.937   5.3253   27.327   4.5070   1.8550   4.0555   1.7736 0.4515176 2.566437 
1 1 1   18   16   10 o   5.6411   1.3462   44.555   19.455   19.391   36.313   54.686   23.041   4.7434   2.0599   6.5387   1.7337 -1.795294 2.692406 
1 1 1   18   16   11 o   3.9057   1.7514   6.1252   28.330   6.1252   28.330   0.0000   0.0000   3.9057   1.7514  ?   ?       ?      ? 
1 1 1   18   16   12 o   4.4775   1.2758   23.051   17.468   23.262   23.018   22.764   26.825   4.4531   1.7554   4.5019   1.8518 -0.4883146E-01 2.551621 
1 1 1   18   16   13 o   4.8669   1.3537   32.905   20.807   12.131   32.824   46.859   26.902   4.1643   1.8748   5.5695   1.9533 -1.405191 2.707430 
1 1 1   18   17    0 o   4.8798   1.7222   39.833   19.322   49.800   34.782   35.385   23.238   5.1864   2.6520   4.5732   2.1980 -0.000000 0.000000 
1 1 1   18   17    1 o   7.1233   1.1688   61.104   18.530   24.570   25.246  103.768   27.282   4.7307   1.8463   9.5158   1.4335 -4.785078 2.337499 
1 1 1   18   17    2 o   6.3805   1.2822   51.075   18.456   27.638   24.961   79.345   27.414   4.8457   1.8504   7.9153   1.7754 -3.069598 2.564381 
1 1 1   18   17    3 o   5.6345   1.4182   46.138   21.631   56.086   25.325   19.300   41.597   6.4602   1.8596   4.8088   2.1417 1.651483 2.836335 
1 1 1   18   17    4 o   3.6894   1.1687  -6.9160   18.166 -27.6959   23.308   25.237   28.994   2.7587   1.3400   4.6201   1.9151 -1.861441 2.337407 
1 1 1   18   17    5 f   4.5535   1.3979   21.159   23.849   28.700   33.076   12.993   34.419   4.7925   2.0201   4.3144   1.9328 0.4780660 2.795809 
1 1 1   18   17    6 o   7.9421   1.3014   80.298   20.263   79.558   28.326   81.074   29.000   7.9174   1.8261   7.9669   1.8547 -0.4949713E-01 2.602796 
1 1 1   18   17    7 o   5.2524   1.3810   30.308   18.333   43.604   32.452   24.076   22.218   5.8166   2.1322   4.6883   1.7557 1.128294 2.762048 
1 1 1   18   17    8 o   4.2812   1.3725  -1.1059   25.094 -16.2409   32.601   20.900   39.311   3.6648   1.7254   4.8976   2.1349 -1.232781 2.745011 
1 1 1   18   17    9 o   4.4858   1.2280   24.755   16.686   3.9421   30.793   33.406   19.854   3.9410   1.7909   5.0306   1.6805 -1.089620 2.455906 
1 1 1   18   17   10 o   3.9330   1.7699   4.3086   29.221   4.3086   29.221   0.0000   0.0000   3.9330   1.7699  ?   ?       ?      ? 
1 1 1   18   17   11 o   4.1662   1.2056   18.497   16.028   21.277   21.410   14.950   24.177   4.2780   1.6909   4.0543   1.7190 0.2236500 2.411245 
1 1 1   18   17   12 o   5.1290   1.3145   35.458   17.280   25.805   22.346   49.817   27.254   4.5001   1.7424   5.7579   1.9687 -1.257858 2.629016 
1 1 1   18   18    0 f   5.9969   2.7301   63.586   35.501   63.586   35.501   0.0000   0.0000   5.9969   2.7301   5.9969   2.7301 -0.000000 0.000000 
1 1 1   18   18    1 o   7.7156   1.2626   61.681   21.581   20.652   26.543  141.700   37.069   4.5867   1.8589   10.845   1.7091 -6.257826 2.525167 
1 1 1   18   18    2 o   5.3666   1.3061   36.405   19.418   1.7000   34.781   52.120   23.405   4.2780   1.9275   6.4552   1.7631 -2.177262 2.612238 
1 1 1   18   18    3 o   6.4006   1.4378   55.685   22.701   27.800   36.163   73.819   29.163   5.1881   2.1437   7.6132   1.9166 -2.425058 2.875576 
1 1 1   18   18    4 o   6.1570   1.4604   50.720   23.135   24.700   35.926   69.155   30.240   5.0549   2.1166   7.2591   2.0128 -2.204234 2.920834 
1 1 1   18   18    5 o   3.7463   1.1432   6.3035   15.156   4.5865   25.472   7.2445   18.858   3.8808   1.7044   3.6118   1.5240 0.2690125 2.286358 
1 1 1   18   18    6 o   5.0430   1.2905   33.741   17.101   39.329   20.291   20.038   31.772   5.5146   1.6846   4.5713   1.9553 0.9432731 2.580907 
1 1 1   18   18    7 o   8.0110   1.6253   95.061   25.563  127.959   47.511   81.658   30.326   8.4809   2.5749   7.5411   1.9840 0.9398088 3.250620 
1 1 1   18   18    8 f   6.0540   1.4712   56.544   22.813   37.700   39.013   66.336   28.122   5.2377   2.2001   6.8702   1.9539 -1.632440 2.942436 
1 1 1   18   18    9 o   5.8213   1.3495   52.420   20.270   23.525   37.479   64.366   24.098   4.6948   2.0645   6.9479   1.7385 -2.253082 2.698969 
1 1 1   18   18   10 o   5.0879   1.3772   39.546   23.093 -14.4000   48.652   55.235   26.237   4.0792   1.9706   6.0965   1.9243 -2.017305 2.754340 
1 1 1   18   18   11 f   5.6184   1.6092   44.400   25.610   36.687   29.844   65.948   49.880   5.1682   2.0101   6.0685   2.5134 -0.9002390 3.218365 
1 1 1   18   19    0 o   3.7052   1.5348  -2.2454   24.126   55.700   35.066 -54.3331   33.246   5.3382   2.6777   2.0721   1.5007 -0.000000 0.000000 
1 1 1   18   19    1 o   5.3779   1.4260   42.288   21.550   49.481   24.413   16.900   45.866   6.0009   1.8503   4.7549   2.1703 1.246068 2.852010 
1 1 1   18   19    2 o   4.5008   1.3934   15.958   22.543   6.6639   27.537   34.844   39.252   3.9088   1.7416   5.0927   2.1757 -1.183894 2.786853 
1 1 1   18   19    3 o   5.5607   1.4246   47.105   21.244   54.348   25.982   32.500   36.897   6.1617   1.9103   4.9598   2.1139 1.201968 2.849169 
1 1 1   18   19    4 o   4.3861   1.3675   16.633   21.929   18.487   25.520   11.400   42.872   4.2659   1.7849   4.5063   2.0722 -0.2404184 2.734951 
1 1 1   18   19    5 o   5.0811   1.3335   28.950   20.042   3.1574   27.327   58.972   29.483   3.8112   1.7137   6.3510   2.0437 -2.539815 2.667078 
1 1 1   18   19    6 o   5.4956   1.2911   45.203   18.296   10.729   40.308   54.149   20.534   4.4634   2.0362   6.5278   1.5880 -2.064468 2.582237 
1 1 1   18   19    7 o   3.3555   1.1022  -6.5023   17.644  -7.8966   27.102  -5.4766   23.245   3.4311   1.6017   3.2799   1.5146 0.1512113 2.204458 
1 1 1   18   19    8 o   6.2212   1.3825   57.983   18.997   57.523   24.156   58.727   30.755   6.3806   1.8095   6.0617   2.0906 0.3189054 2.764946 
1 1 1   18   19    9 o   5.0489   1.3792   30.988   19.094   20.628   23.623   50.510   32.429   4.3327   1.7545   5.7651   2.1286 -1.432392 2.758432 
1 1 1   18   20    0 o   3.5787   1.6352   15.048   27.276   4.9000   36.707   27.560   40.759   3.2081   2.1336   3.9493   2.4786 -0.000000 0.000000 
1 1 1   18   20    1 o   5.2291   1.5457   34.844   29.138   2.4607   41.890   65.200   40.558   4.2915   1.9994   6.1667   2.3577 -1.875120 3.091345 
1 1 1   18   20    2 o   5.4661   1.5169   42.146   22.840   33.225   27.629   61.400   40.589   4.9479   1.9314   5.9842   2.3395 -1.036274 3.033749 
1 1 1   18   20    3 o   3.9081   1.2509   5.0387   21.044   10.772   27.242  -3.4450   33.138   3.9947   1.7583   3.8214   1.7797 0.1733062 2.501770 
1 1 1   18   20    4 o   6.6357   1.6927   76.464   28.806   54.400   37.168  109.651   45.584   5.6611   2.2310   7.6103   2.5464 -1.949185 3.385489 
1 1 1   18   20    5 o   4.5354   1.2899   25.836   18.939   36.637   24.319   9.1894   30.191   5.0677   1.8476   4.0030   1.8005 1.064655 2.579804 
1 1 1   18   20    6 o   4.8269   1.3369   27.916   18.889   15.078   24.507   46.706   29.648   4.0761   1.7296   5.5778   2.0390 -1.501691 2.673764 
1 1 1   18   21    0 o   2.4102   1.6973 -25.4000   32.185 -25.4000   32.185   0.0000   0.0000   2.4102   1.6973   2.4102   1.6973 -0.000000 0.000000 
1 1 1   18   21    1 o   4.1736   1.2533   13.762   18.942   25.530   25.451  -0.8471   28.358   4.6135   1.8373   3.7337   1.7051 0.8797839 2.506600 
1 1 1   18   21    2 o   7.6546   1.8017   99.505   32.021   81.697   41.665  125.202   50.050   6.9432   2.4311   8.3660   2.6596 -1.422853 3.603320 
1 1 1   19    0    1 o   7.3465   2.4815   72.149   32.616   0.0000   0.0000   72.149   32.616   7.3465   2.4815   7.3465   2.4815 -0.000000 0.000000 
1 1 1   19    0    2 o   4.7299   2.0710   33.087   20.427   33.087   20.427   0.0000   0.0000   4.7299   2.0710   4.7299   2.0710 -0.000000 0.000000 
1 1 1   19    0    3 o   5.0025   1.3276   37.903   15.978   54.465   19.998   8.6618   26.572   6.7427   1.7152   3.2623   2.0270 -0.000000 0.000000 
1 1 1   19    0    4 o   6.6692   1.2139   55.012   14.255   75.883   20.830   36.628   19.549   8.2952   1.3672   5.0431   2.0062 -0.000000 0.000000 
1 1 1   19    0    5 o   2.6637   1.2424  -2.7823   17.058 -14.8000   28.620   3.8388   21.244   2.5753   1.7613   2.7522   1.7527 -0.000000 0.000000 
1 1 1   19    0    6 o   3.1985   1.3567   1.8088   15.199   29.000   27.429 -10.2396   18.259   4.3229   2.3149   2.0741   1.4154 -0.000000 0.000000 
1 1 1   19    0    7 o   2.0244   1.4273 -25.6901   22.967 -25.6901   22.967   0.0000   0.0000   2.0244   1.4273   2.0244   1.4273 -0.000000 0.000000 
1 1 1   19    0    8 o   4.0328   2.2736   24.700   27.982   0.0000   0.0000   24.700   27.982   4.0328   2.2736   4.0328   2.2736 -0.000000 0.000000 
1 1 1   19    0    9 o   2.5979   1.1953  -0.4859   14.991  -3.7003   22.474   2.0904   20.120   2.5582   1.6908   2.6376   1.6899 -0.000000 0.000000 
1 1 1   19    0   10 o   4.8164   1.1810   22.312   15.909   66.612   23.593 -14.6247   21.543   7.4578   1.8263   2.1750   1.4980 -0.000000 0.000000 
1 1 1   19    0   11 o   6.8629   1.3852   46.880   21.437  130.419   37.498   6.3262   26.127   10.634   1.9592   3.0922   1.9588 -0.000000 0.000000 
1 1 1   19    0   12 o   8.1721   1.4792   75.044   20.180   60.880   24.696  103.500   35.006   6.9625   2.0416   9.3817   2.1412 -0.000000 0.000000 
1 1 1   19    0   13 o   5.4287   1.9402   49.002   26.334   59.600   38.975   40.100   35.720   5.9660   2.8489   4.8915   2.6346 -0.000000 0.000000 
1 1 1   19    0   14 o   3.8966   1.5887   9.4072   24.472 -34.9000   37.589   42.000   32.239   2.6715   1.8714   5.1216   2.5679 -0.000000 0.000000 
1 1 1   19    0   15 f   3.2544   1.4664   9.8193   20.781   18.312   23.345 -22.6000   45.611   3.4425   2.0179   3.0662   2.1281 -0.000000 0.000000 
1 1 1   19    0   16 o   3.3753   2.1163   14.888   29.638   0.0000   0.0000   14.888   29.638   3.3753   2.1163   3.3753   2.1163 -0.000000 0.000000 
1 1 1   19    0   18 o   6.3128   1.4446   52.630   29.517  133.200   39.312 -51.5000   44.691   10.071   2.2326   2.5548   1.8338 -0.000000 0.000000 
1 1 1   19    0   19 o   3.5498   1.5671   11.849   21.256  -1.6047   25.669   41.200   37.915   2.6345   1.7621   4.4652   2.5918 -0.000000 0.000000 
1 1 1   19    0   20 o   6.3580   2.5748   68.633   32.034   68.633   32.034   0.0000   0.0000   6.3580   2.5748   6.3580   2.5748 -0.000000 0.000000 
1 1 1   19    1    0 o   2.8629   1.7787   6.2011   20.458   0.0000   0.0000   6.2011   20.458   2.8629   1.7787   2.8629   1.7787 -0.000000 0.000000 
1 1 1   19    1    1 o   4.8586   1.1417   23.307   13.249   15.912   18.704   30.756   18.770   4.3416   1.6139   5.3756   1.6154 -1.033988 2.283439 
1 1 1   19    1    2 o   5.0136   2.0581   13.000   33.051   13.000   33.051   0.0000   0.0000   5.0136   2.0581  ?   ?       ?      ? 
1 1 1   19    1    3 o   4.7757   1.1180   24.361   13.151   32.608   15.247   0.4000   25.988   5.4902   1.3878   4.0612   1.7531 1.428992 2.235986 
1 1 1   19    1    4 f   7.8270   1.4936   67.542   22.528   67.542   22.528   0.0000   0.0000   7.8270   1.4936  ?   ?       ?      ? 
1 1 1   19    1    5 o   5.0566   1.2053   27.369   14.992   35.968   19.983   16.297   22.676   5.6444   1.6597   4.4688   1.7482 1.175588 2.410609 
1 1 1   19    1    6 o   4.0649   0.9879   15.037   11.306   26.323   13.491 -11.5913   20.722   4.9392   1.3342   3.1907   1.4573 1.748539 1.975832 
1 1 1   19    1    7 f   3.0732   1.0001 -13.0776   14.141 -20.7280   22.130  -7.7980   18.384   3.0423   1.4289   3.1042   1.3998 -0.6184006E-01 2.000300 
1 1 1   19    1    8 o   6.1157   1.0608   42.221   14.229   62.135   19.398   19.027   20.934   7.6777   1.2633   4.5538   1.7045 3.123963 2.121575 
1 1 1   19    1    9 f   3.6772   1.1404 -10.7941   13.927   16.900   28.974 -19.1145   15.881   4.8908   1.9561   2.4637   1.1729 2.427062 2.280810 
1 1 1   19    1   10 o   6.6725   1.0609   43.215   13.150   31.901   15.720   69.579   23.998   5.3942   1.4329   7.9509   1.5649 -2.556627 2.121784 
1 1 1   19    1   11 f   7.0384   1.0067   50.736   14.738   99.779   23.070   16.915   19.158   9.7458   1.1836   4.3310   1.6287 5.414871 2.013320 
1 1 1   19    1   12 f   5.0023   1.1543   26.871   15.026   39.302   17.027 -16.9000   31.951   6.0375   1.4318   3.9672   1.8110 2.070301 2.308665 
1 1 1   19    1   13 o   3.1141   1.4686 -21.5500   23.803 -21.5500   23.803   0.0000   0.0000   3.1141   1.4686  ?   ?       ?      ? 
1 1 1   19    1   14 o   3.7782   1.1025   4.4924   13.407  -1.4472   17.296   13.433   21.220   3.2575   1.4182   4.2989   1.6884 -1.041360 2.204981 
1 1 1   19    1   15 o   4.6014   1.3409   17.685   21.024   30.361   25.634  -8.3665   36.748   5.0826   1.8893   4.1203   1.9033 0.9623156 2.681775 
1 1 1   19    1   16 o   5.7962   1.2330   44.349   15.673   37.477   23.455   49.893   21.066   5.3339   1.8264   6.2586   1.6569 -0.9247665 2.465986 
1 1 1   19    1   17 o   4.0149   1.1819   11.053   15.311   9.9130   19.372   12.951   24.992   3.8027   1.5700   4.2270   1.7672 -0.4243257 2.363892 
1 1 1   19    1   18 o   4.1153   1.2224   14.162   17.851   25.498   23.442  -1.4843   27.541   4.5679   1.7801   3.6627   1.6756 0.9051888 2.444724 
1 1 1   19    1   19 o   5.1569   1.3855   31.128   24.661 -23.6231   39.389   66.425   31.626   3.7153   1.7894   6.5984   2.1159 -2.883103 2.771095 
1 1 1   19    1   20 o   5.9953   1.9491   51.710   26.771   0.0000   0.0000   51.710   26.771  ?   ?    5.9953   1.9491      ?      ? 
1 1 1   19    2    1 f   6.2980   1.2796   42.294   15.568   42.294   15.568   0.0000   0.0000   6.2980   1.2796  ?   ?       ?      ? 
1 1 1   19    2    2 o   5.3216   1.1439   33.780   12.853   39.952   13.956  -0.7000   32.985   6.1371   1.1798   4.5061   1.9601 1.631022 2.287781 
1 1 1   19    2    3 o   4.8347   1.2747   13.854   15.932   2.9765   18.980   39.800   29.313   3.6101   1.5264   6.0592   2.0419 -2.449044 2.549360 
1 1 1   19    2    4 o   4.9715   1.3070   21.271   19.653   40.159   24.608 -12.0000   32.659   5.9222   1.8629   4.0208   1.8338 1.901395 2.614025 
1 1 1   19    2    5 o   3.3665   1.0636  -8.3882   12.906   6.9885   25.195 -13.8585   15.027   4.2087   1.7679   2.5243   1.1830 1.684404 2.127237 
1 1 1   19    2    6 f   3.8214   1.0657   9.6567   11.707   10.036   19.149   9.4304   14.794   3.9972   1.5931   3.6457   1.4160 0.3514605 2.131396 
1 1 1   19    2    7 f   5.0873   1.0763   27.911   13.503   43.514   17.369   4.0690   21.469   6.3191   1.4101   3.8555   1.6264 2.463658 2.152571 
1 1 1   19    2    8 f   3.3479   1.4098   3.2481   16.085   0.0000   0.0000   3.2481   16.085  ?   ?    3.3479   1.4098      ?      ? 
1 1 1   19    2    9 o   3.6307   1.0835   3.8229   13.070  -5.9058   23.625   8.1141   15.691   3.6344   1.6166   3.6269   1.4431 0.7480383E-02 2.167055 
1 1 1   19    2   10 o   4.7839   1.2309   9.8366   14.787  -2.9983   17.154   46.951   29.171   3.1605   1.3930   6.4073   2.0298 -3.246861 2.461796 
1 1 1   19    2   11 o   4.3903   1.1588   17.886   13.248   8.7666   25.093   21.411   15.599   4.2658   1.7761   4.5148   1.4888 -0.2489948 2.317522 
1 1 1   19    2   12 o   5.6059   1.3235   19.894   18.594  -1.1378   22.778   61.900   32.191   3.7731   1.6350   7.4387   2.0817 -3.665635 2.647031 
1 1 1   19    2   13 o   6.3131   1.4917   44.751   24.088   17.600   33.821   72.700   34.315   4.9758   2.0660   7.6505   2.1522 -2.674675 2.983356 
1 1 1   19    2   14 o   5.3126   1.1143   22.782   13.959   56.186   23.298   4.0746   17.435   7.0949   1.6697   3.5303   1.4760 3.564615 2.228547 
1 1 1   19    2   15 o   4.4170   1.1715   20.234   14.146   24.345   18.531   14.492   21.901   4.6492   1.6217   4.1847   1.6911 0.4644489 2.343024 
1 1 1   19    2   16 o   5.7261   1.1552   46.066   15.359   58.469   18.821   21.338   26.574   6.9853   1.3960   4.4670   1.8409 2.518226 2.310375 
1 1 1   19    2   17 o   3.3561   1.1096 -15.5434   18.284 -19.7022   24.279 -10.0946   27.791   3.1107   1.4720   3.6015   1.6607 -0.4908292 2.219104 
1 1 1   19    2   18 o   4.8759   1.2449   30.305   16.578   15.006   23.810   44.701   23.097   4.0628   1.7133   5.6891   1.8065 -1.626324 2.489761 
1 1 1   19    2   19 o   3.4580   1.1021   0.2478   16.166   4.4146   22.591  -4.1255   23.144   3.5862   1.5887   3.3299   1.5280 0.2563074 2.204278 
1 1 1   19    3    1 o   5.0831   1.5125   27.653   16.514   0.0000   0.0000   27.653   16.514  ?   ?    5.0831   1.5125      ?      ? 
1 1 1   19    3    2 o   4.5297   1.2325   16.753   15.532   18.851   19.679   13.288   25.295   4.5301   1.6604   4.5293   1.8220 0.7691383E-03 2.465096 
1 1 1   19    3    3 o   3.4563   1.0087   4.9652   11.508  -1.7752   17.549   10.051   15.243   3.2370   1.4183   3.6756   1.4346 -0.4385576 2.017365 
1 1 1   19    3    4 o   7.6271   0.8129   61.876   11.949   74.070   17.165   50.413   16.643   8.4466   1.0161   6.8077   1.2691 1.638903 1.625738 
1 1 1   19    3    5 o   4.1309   1.1048   12.795   11.419   19.463   21.822   10.280   13.400   4.6701   1.7418   3.5917   1.3595 1.078400 2.209533 
1 1 1   19    3    6 f   7.0743   1.2828   56.051   17.956   54.200   28.903   57.215   22.914   6.9369   1.9836   7.2116   1.6273 -0.2746606 2.565690 
1 1 1   19    3    7 o   4.0697   1.2640  -0.8479   18.620  -0.4085   22.510  -1.8000   33.134   3.7320   1.6213   4.4074   1.9396 -0.6754425 2.527931 
1 1 1   19    3    8 o   3.1545   0.9474  -2.8874   11.568 -21.6380   17.790   10.849   15.227   2.5788   1.2315   3.7302   1.4400 -1.151344 1.894729 
1 1 1   19    3    9 o   4.7187   1.2948   17.580   17.025   20.166   20.916   12.500   29.310   4.6893   1.7129   4.7481   1.9423 -0.5879068E-01 2.589697 
1 1 1   19    3   10 f   4.9141   1.2092   25.008   14.369   24.571   18.531   25.667   22.755   4.8186   1.6235   5.0097   1.7925 -0.1911607 2.418417 
1 1 1   19    3   11 f   4.9798   1.2287   24.306   14.735   21.188   18.785   29.293   23.755   4.6396   1.6319   5.3201   1.8372 -0.6804671 2.457348 
1 1 1   19    3   12 o   5.1126   1.3254   18.610   15.986   40.455   31.931   11.304   18.466   6.1966   2.1306   4.0287   1.5772 2.167857 2.650841 
1 1 1   19    3   13 o   4.0259   1.1175   6.3573   13.767  -6.9550   17.548   27.666   22.202   3.0009   1.3591   5.0509   1.7743 -2.050004 2.234996 
1 1 1   19    3   14 f   5.8886   1.4005   39.774   20.310   50.079   24.842   19.000   35.273   6.5938   1.8228   5.1834   2.1268 1.410410 2.801037 
1 1 1   19    3   15 o   5.0815   1.2865   29.325   16.328   28.376   20.956   30.791   26.049   4.9743   1.7251   5.1887   1.9091 -0.2143784 2.573050 
1 1 1   19    3   16 o   4.9915   1.1651   32.769   14.157   21.569   20.870   42.314   19.268   4.2939   1.6779   5.6892   1.6170 -1.395292 2.330282 
1 1 1   19    3   17 o   4.5319   1.2511   20.819   15.802   16.952   28.626   22.513   18.950   4.5486   1.8957   4.5152   1.6333 0.3334999E-01 2.502228 
1 1 1   19    3   18 o   5.0890   1.4558   36.405   23.057   31.200   32.467   41.701   32.749   4.8761   2.0244   5.3019   2.0927 -0.4257884 2.911603 
1 1 1   19    3   19 o   6.5300   1.2852   56.730   21.064   14.779   28.618  106.330   31.118   4.1795   1.8217   8.8805   1.8134 -4.701061 2.570411 
1 1 1   19    4    0 o   5.6583   1.8147   49.516   21.580   52.200   36.999   48.132   26.566   5.6365   2.7637   5.6802   2.3523 -0.000000 0.000000 
1 1 1   19    4    1 o   6.6611   0.8836   47.613   11.284   44.164   15.068   52.015   17.025   6.3921   1.2232   6.9301   1.2753 -0.5380163 1.767120 
1 1 1   19    4    2 o   8.5646   0.8157   86.261   11.948   44.208   17.941  119.781   16.018   6.2943   1.4544   10.835   0.7392 -4.540664 1.631442 
1 1 1   19    4    3 o   7.2530   1.9910   62.404   29.759   0.0000   0.0000   62.404   29.759  ?   ?    7.2530   1.9910      ?      ? 
1 1 1   19    4    4 o   6.7225   1.1932   44.099   20.770   94.300   29.432  -5.7089   29.316   9.3973   1.5660   4.0478   1.8007 5.349478 2.386352 
1 1 1   19    4    5 o   3.5199   1.0148   5.5274   11.403   0.6983   16.734   9.7138   15.581   3.3167   1.4188   3.7230   1.4512 -0.4062843 2.029535 
1 1 1   19    4    6 o   4.4323   1.1144   16.020   15.057 -30.3000   29.293   32.655   17.554   3.3997   1.6111   5.4648   1.5400 -2.065165 2.228731 
1 1 1   19    4    7 f   5.3069   1.9095   29.135   25.859   29.135   25.859   0.0000   0.0000   5.3069   1.9095  ?   ?       ?      ? 
1 1 1   19    4    8 o   3.2970   1.0527 -11.4504   15.219 -24.1350   21.764   0.6882   21.290   2.9092   1.3815   3.6847   1.5887 -0.7755585 2.105385 
1 1 1   19    4    9 o   3.7083   1.0075   8.0898   10.929   18.393   16.306  -0.3142   14.727   4.3500   1.5210   3.0666   1.3218 1.283329 2.015084 
1 1 1   19    4   10 f   6.2797   1.1996   45.299   15.488   50.133   21.786   40.361   22.021   6.6256   1.6503   5.9339   1.7416 0.6916442 2.399283 
1 1 1   19    4   11 o   5.2087   0.9994   6.4523   14.205   68.154   24.511 -24.7470   17.430   7.9283   1.6010   2.4890   1.1966 5.439297 1.998735 
1 1 1   19    4   12 o   3.9243   1.1669  -1.2548   16.930   18.239   23.385 -22.7258   24.542   4.6612   1.7884   3.1873   1.4995 1.473908 2.333842 
1 1 1   19    4   13 o   4.0333   1.0762   9.8675   13.173   26.186   18.524  -6.8297   18.738   4.9276   1.6223   3.1390   1.4145 1.788597 2.152362 
1 1 1   19    4   14 f   4.2292   1.0865   12.555   13.885  -9.5713   19.739   34.231   19.537   3.0686   1.4093   5.3897   1.6541 -2.321094 2.173052 
1 1 1   19    4   15 o   5.2239   1.4430   13.987   21.456  -6.8931   25.390   66.145   40.128   3.5629   1.6218   6.8850   2.3872 -3.322082 2.886032 
1 1 1   19    4   16 o   6.3760   1.2087   54.341   15.722   53.625   22.914   54.977   21.612   6.2856   1.7553   6.4663   1.6620 -0.1806931 2.417344 
1 1 1   19    4   17 o   4.2187   1.1969   14.073   14.871   7.5778   18.443   26.144   25.141   3.6136   1.5150   4.8238   1.8535 -1.210201 2.393866 
1 1 1   19    4   18 o   4.4604   1.4147   7.1729   17.858   54.530   49.123  -0.0385   19.169   5.6902   2.4325   3.2305   1.4452 2.459770 2.829391 
1 1 1   19    4   19 o   5.3593   1.2175   43.895   19.894   65.206   22.815 -23.7215   40.638   7.0232   1.6519   3.6954   1.7890 3.327846 2.435014 
1 1 1   19    5    0 o   4.0901   2.4489   22.900   35.736   22.900   35.736   0.0000   0.0000   4.0901   2.4489   4.0901   2.4489 -0.000000 0.000000 
1 1 1   19    5    1 o   4.0053   1.1901   4.6059   15.458   14.961   26.469  -0.7543   19.043   4.6008   1.8592   3.4098   1.4862 1.191020 2.380195 
1 1 1   19    5    2 o   3.1130   1.0225 -19.1896   12.826 -26.2208   14.759   2.5000   25.922   2.1452   1.0474   4.0809   1.7563 -1.935745 2.044919 
1 1 1   19    5    3 o   4.4631   1.2341   8.8248   15.023   0.0787   17.740   31.000   28.247   3.3697   1.4515   5.5566   1.9962 -2.186949 2.468125 
1 1 1   19    5    4 f   5.4601   1.2641   25.969   16.774   51.774   26.747   9.2402   21.536   6.8003   1.8956   4.1199   1.6728 2.680329 2.528102 
1 1 1   19    5    5 o   6.8537   1.2276   56.274   17.586   69.113   21.382   29.430   30.917   8.1371   1.3138   5.5704   2.0740 2.566720 2.455168 
1 1 1   19    5    6 o   5.1555   1.2398   27.459   12.958   28.588   14.132   21.500   32.463   5.1098   1.3592   5.2012   2.0738 -0.9137726E-01 2.479525 
1 1 1   19    5    7 o   2.9868   0.9290  -3.5825   10.959 -10.2247   15.769   2.6221   15.241   2.7279   1.2553   3.2457   1.3698 -0.5178015 1.857996 
1 1 1   19    5    8 o   3.9664   1.7564  -5.3000   27.587  -5.3000   27.587   0.0000   0.0000   3.9664   1.7564  ?   ?       ?      ? 
1 1 1   19    5    9 o   6.1225   1.0080   40.881   13.942   70.226   19.692   11.386   19.742   8.1849   1.2030   4.0601   1.6177 4.124781 2.015990 
1 1 1   19    5   10 o   3.6613   1.1972 -19.3931   20.619  -8.2000   30.691 -28.6000   27.835   4.0282   1.8132   3.2943   1.5638 0.7338655 2.394455 
1 1 1   19    5   11 o   5.7454   1.2501   34.697   16.331   46.812   22.960   22.294   23.232   6.5393   1.7291   4.9516   1.8058 1.587734 2.500133 
1 1 1   19    5   12 o   5.0034   1.3901   21.090   17.616   19.779   19.872   25.900   38.064   4.5205   1.6668   5.4863   2.2251 -0.9657731 2.780191 
1 1 1   19    5   13 o   6.4298   1.2009   46.747   17.276   70.584   23.561   19.032   25.406   8.0449   1.5201   4.8146   1.8596 3.230253 2.401821 
1 1 1   19    5   14 o   4.9134   1.7742   29.235   22.347   0.0000   0.0000   29.235   22.347  ?   ?    4.9134   1.7742      ?      ? 
1 1 1   19    5   15 o   4.5419   1.3465   5.3242   20.864   46.557   35.573 -16.2963   25.759   5.8200   2.2122   3.2639   1.5358 2.556082 2.693008 
1 1 1   19    5   16 o   4.5059   1.3513   17.241   21.328   5.1000   35.224   24.268   26.799   4.3060   1.9400   4.7058   1.8816 -0.3997288 2.702580 
1 1 1   19    5   17 o   5.4195   1.1705   37.308   14.038   31.343   21.071   42.069   18.823   5.0113   1.7303   5.8278   1.5767 -0.8164725 2.340947 
1 1 1   19    5   18 f   4.0328   1.2590   9.0231   18.717   11.800   33.537   7.7668   22.557   4.3174   1.9229   3.7483   1.6256 0.5691800 2.517999 
1 1 1   19    5   19 f   3.6006   1.7352 -20.7687   37.185 -20.7687   37.185   0.0000   0.0000   3.6006   1.7352  ?   ?       ?      ? 
1 1 1   19    6    0 o   4.2495   2.4367   26.100   32.884   26.100   32.884   0.0000   0.0000   4.2495   2.4367   4.2495   2.4367 -0.000000 0.000000 
1 1 1   19    6    1 o   4.0266   1.5784   11.380   18.514   11.380   18.514   0.0000   0.0000   4.0266   1.5784  ?   ?       ?      ? 
1 1 1   19    6    2 o   3.4446   1.0588  -2.6693   13.939   5.4036   18.607 -12.9927   21.041   3.7117   1.5360   3.1774   1.4577 0.5343771 2.117590 
1 1 1   19    6    3 o   4.8991   1.2058   21.803   14.946   11.131   20.153   34.844   22.280   4.1237   1.6372   5.6745   1.7706 -1.550737 2.411501 
1 1 1   19    6    4 o   4.7496   1.2843   18.527   15.876   17.672   18.868   20.600   29.381   4.4189   1.6249   5.0803   1.9893 -0.6613946 2.568585 
1 1 1   19    6    5 o   4.5854   1.3097   13.695   18.176   18.209   29.132   10.817   23.259   4.9110   1.9624   4.2599   1.7350 0.6510801 2.619422 
1 1 1   19    6    6 o   4.2617   1.6131   15.883   18.865   0.0000   0.0000   15.883   18.865  ?   ?    4.2617   1.6131      ?      ? 
1 1 1   19    6    7 o   5.9079   1.1190   39.666   14.721   56.733   19.414   16.577   22.581   7.2562   1.3883   4.5596   1.7554 2.696647 2.238053 
1 1 1   19    6    8 o   3.8889   1.1073   9.1835   13.003   7.8847   20.897   10.004   16.611   3.9823   1.6358   3.7956   1.4929 0.1866691 2.214614 
1 1 1   19    6    9 o   5.4194   1.1531   33.760   14.195   19.764   22.207   43.430   18.459   4.6235   1.7501   6.2153   1.5017 -1.591805 2.306106 
1 1 1   19    6   10 o   4.1119   1.1432   9.3384   14.782   21.025   18.777  -9.7111   23.973   4.6693   1.6322   3.5544   1.6010 1.114851 2.286337 
1 1 1   19    6   11 o   3.9772   1.1679   7.6538   14.635 -26.5000   33.772   15.551   16.239   3.8111   1.7821   4.1434   1.5099 -0.3322556 2.335736 
1 1 1   19    6   12 f   5.1645   1.1247   29.870   12.712   28.753   17.138   31.236   18.953   5.0674   1.5483   5.2616   1.6316 -0.1941514 2.249301 
1 1 1   19    6   13 o   4.2902   1.2201   11.111   16.298   2.5797   22.282   20.925   23.899   3.8036   1.6324   4.7768   1.8138 -0.9731753 2.440243 
1 1 1   19    6   14 o   6.0279   1.4291   41.661   26.305 -24.3121   43.247   80.400   33.140   4.1624   1.9681   7.8935   2.0727 -3.731078 2.858182 
1 1 1   19    6   15 o   5.7752   1.4288   37.013   19.542   85.000   36.968   18.404   23.021   7.3307   2.2796   4.2198   1.7232 3.110880 2.857665 
1 1 1   19    6   16 o   4.6836   1.1663   22.455   15.853  -4.5612   24.880   40.919   20.568   3.5780   1.6195   5.7892   1.6786 -2.211104 2.332525 
1 1 1   19    6   17 o   4.8977   1.3436   29.743   19.131   17.596   25.641   44.999   28.735   4.2414   1.7827   5.5541   2.0109 -1.312667 2.687298 
1 1 1   19    6   18 o   3.6395   1.1585   2.5788   17.215  -3.5000   29.740   5.6423   21.112   3.7108   1.7135   3.5681   1.5597 0.1427338 2.317048 
1 1 1   19    6   19 o   5.0820   1.3203   35.381   17.778   28.862   24.958   42.095   25.330   4.7228   1.8378   5.4412   1.8961 -0.7184429 2.640602 
1 1 1   19    7    0 o   7.1509   2.7133   73.400   36.444   73.400   36.444   0.0000   0.0000   7.1509   2.7133   7.1509   2.7133 -0.000000 0.000000 
1 1 1   19    7    1 f   4.5470   1.2566   15.508   16.527   13.682   22.573   17.619   24.266   4.3989   1.7370   4.6952   1.8163 -0.2962918 2.513199 
1 1 1   19    7    2 o   5.8665   1.2525   40.217   16.786   16.635   30.173   50.787   20.200   4.9362   1.9884   6.7968   1.5237 -1.860598 2.505092 
1 1 1   19    7    3 o   6.2872   1.0363   45.335   12.826   52.516   16.015   32.491   21.418   7.1153   1.1254   5.4591   1.7403 1.656226 2.072514 
1 1 1   19    7    4 o   4.9195   1.1990   26.585   14.262   2.5000   31.403   32.843   16.008   4.3984   1.9129   5.4406   1.4463 -1.042144 2.398081 
1 1 1   19    7    5 o   5.9727   1.0794   37.552   13.332   58.199   20.726   22.978   17.413   7.2604   1.4776   4.6849   1.5738 2.575469 2.158742 
1 1 1   19    7    6 o   4.3956   1.1632   12.834   16.137 -26.1000   29.087   30.146   19.395   3.4888   1.6385   5.3024   1.6516 -1.813643 2.326448 
1 1 1   19    7    7 o   3.5252   1.1058  -5.5321   15.579  -0.2736   22.581 -10.3081   21.521   3.7539   1.6273   3.2965   1.4977 0.4574046 2.211604 
1 1 1   19    7    8 o   3.8427   1.0947   9.4214   12.887   10.601   19.147   8.4442   17.425   3.9598   1.5879   3.7256   1.5075 0.2342262 2.189485 
1 1 1   19    7    9 o   4.3792   1.6877   15.182   20.889   15.182   20.889   0.0000   0.0000   4.3792   1.6877  ?   ?       ?      ? 
1 1 1   19    7   10 o   4.2086   1.2396   0.8892   15.654  -6.5693   18.211   22.000   30.638   3.1509   1.4092   5.2664   2.0399 -2.115459 2.479282 
1 1 1   19    7   11 o   4.3939   1.2738   12.192   18.242   21.199   22.388  -5.6000   31.467   4.6912   1.7613   4.0965   1.8407 0.5947003 2.547676 
1 1 1   19    7   13 o   5.2340   1.3002   36.462   18.375  -2.9000   41.079   46.308   20.544   4.3611   2.0137   6.1069   1.6451 -1.745764 2.600317 
1 1 1   19    7   14 o   5.2036   1.0714   30.576   16.168   59.319   20.320 -19.0147   26.691   7.1155   1.4763   3.2916   1.5532 3.823891 2.142851 
1 1 1   19    7   15 f   5.2887   1.4527   31.209   19.371   67.500   39.650   19.832   22.201   6.3217   2.3498   4.2558   1.7087 2.065890 2.905344 
1 1 1   19    7   16 o   3.6019   1.1426  -3.3854   16.034  -9.8931   19.582   9.8569   27.933   2.9983   1.3865   4.2056   1.8165 -1.207308 2.285185 
1 1 1   19    7   17 o   3.6033   1.6481  -1.7760   26.624   0.0000   0.0000  -1.7760   26.624  ?   ?    3.6033   1.6481      ?      ? 
1 1 1   19    7   18 f   4.9013   1.4298   28.328   19.835   51.577   40.944   21.199   22.673   5.5265   2.2821   4.2760   1.7233 1.250451 2.859675 
1 1 1   19    8    0 o   2.0876   1.4539 -18.5048   21.781   0.0000   0.0000 -18.5048   21.781   2.0876   1.4539   2.0876   1.4539 -0.000000 0.000000 
1 1 1   19    8    2 o   4.6266   1.2414   16.425   15.573   8.2649   19.521   30.710   25.828   3.8710   1.5845   5.3821   1.9114 -1.511131 2.482737 
1 1 1   19    8    3 o   6.0123   1.3937   39.882   16.432   0.0000   0.0000   39.882   16.432  ?   ?    6.0123   1.3937      ?      ? 
1 1 1   19    8    4 o   3.2921   1.0298  -3.8961   13.280  -5.4507   20.240  -2.7210   17.598   3.3563   1.4944   3.2279   1.4172 0.1284499 2.059518 
1 1 1   19    8    5 o   5.2992   1.0217   31.151   11.316   37.096   14.803   22.791   17.553   5.8693   1.2957   4.7290   1.5801 1.140342 2.043431 
1 1 1   19    8    6 o   6.1294   1.2510   36.866   15.259   59.400   28.212   27.548   18.142   7.1981   1.9231   5.0606   1.6005 2.137528 2.501967 
1 1 1   19    8    7 o   4.7501   1.1181   23.527   12.783   15.400   18.010   31.778   18.147   4.1727   1.5769   5.3276   1.5855 -1.154917 2.236217 
1 1 1   19    8    8 o   4.5195   1.1505   19.491   13.270   19.076   18.471   19.933   19.078   4.4782   1.6136   4.5608   1.6403 -0.8266020E-01 2.300925 
1 1 1   19    8    9 o   4.4375   1.1101   17.305   13.375   0.1374   21.433   28.255   17.117   3.7175   1.5984   5.1575   1.5410 -1.439916 2.220283 
1 1 1   19    8   10 o   4.5293   1.3828  -0.0502   24.210   20.200   32.090 -26.8000   36.882   5.1028   2.0524   3.9558   1.8538 1.146930 2.765603 
1 1 1   19    8   11 f   4.3097   1.1854   14.175   14.188   11.162   17.705   19.580   23.716   3.9133   1.5406   4.7061   1.8021 -0.7927961 2.370821 
1 1 1   19    8   12 o   3.2685   1.0730 -10.4680   15.228  -5.3829   17.573 -25.8000   30.514   3.0530   1.3734   3.4839   1.6490 -0.4308960 2.146041 
1 1 1   19    8   13 o   5.0949   1.3594   29.473   17.822   3.9000   43.646   34.590   19.524   4.7896   2.1586   5.4001   1.6529 -0.6104941 2.718746 
1 1 1   19    8   14 o   5.1228   1.2324   28.112   16.064   59.596   26.306   9.3906   20.285   6.5460   1.8984   3.6996   1.5718 2.846442 2.464706 
1 1 1   19    8   15 o   8.1789   1.5697   79.083   24.743   0.0000   0.0000   79.083   24.743  ?   ?    8.1789   1.5697      ?      ? 
1 1 1   19    8   16 o   3.0760   1.0197 -18.0796   16.892   1.5477   21.860 -47.1695   26.613   3.4776   1.5504   2.6745   1.3250 0.8031762 2.039495 
1 1 1   19    8   17 o   5.1750   1.4204   33.589   23.398   58.294   31.695   4.0000   34.687   6.2152   2.1231   4.1349   1.8874 2.080253 2.840747 
1 1 1   19    8   18 o   5.1948   1.3819   39.487   19.975   28.659   28.411   50.072   28.091   4.6677   1.9112   5.7218   1.9966 -1.054105 2.763882 
1 1 1   19    9    0 f   2.1157   1.3927  -2.2728   15.002   0.0000   0.0000  -2.2728   15.002   2.1157   1.3927   2.1157   1.3927 -0.000000 0.000000 
1 1 1   19    9    1 o   3.2274   1.0179  -3.0459   11.964  -0.3000   13.787 -11.4178   24.074   2.9717   1.2799   3.4832   1.5831 -0.5115471 2.035759 
1 1 1   19    9    2 o   7.8043   2.0418   69.393   32.236   69.393   32.236   0.0000   0.0000   7.8043   2.0418  ?   ?       ?      ? 
1 1 1   19    9    4 o   3.1343   1.0553 -25.9484   16.185 -17.7000   29.375 -29.5441   19.395   3.7090   1.7092   2.5596   1.2383 1.149460 2.110650 
1 1 1   19    9    5 f   6.6178   1.3030   41.537   17.446   80.811   32.076   25.039   20.790   8.3192   1.9600   4.9165   1.7175 3.402759 2.606079 
1 1 1   19    9    6 o   4.5922   1.2435   18.141   14.550   21.458   28.360   16.956   16.951   4.9648   1.9513   4.2196   1.5419 0.7452140 2.486963 
1 1 1   19    9    7 o   4.5824   1.1168   17.150   14.210  -4.0728   20.847   35.568   19.421   3.4700   1.5322   5.6947   1.6251 -2.224673 2.233560 
1 1 1   19    9    8 f   5.9400   1.1736   37.532   14.305   43.265   22.434   33.604   18.570   6.2950   1.7289   5.5849   1.5875 0.7101617 2.347202 
1 1 1   19    9    9 o   4.6092   1.2865   17.369   16.366   0.0000   35.044   22.214   18.508   4.5476   1.9981   4.6709   1.6212 -0.1232581 2.573075 
1 1 1   19    9   10 o   5.5487   1.2451   31.465   15.827   18.537   20.292   51.545   25.290   4.4633   1.6766   6.6340   1.8411 -2.170712 2.490141 
1 1 1   19    9   11 o   4.2106   1.2684   6.4696   16.317   6.6673   18.571   5.8000   34.172   3.7364   1.5393   4.6848   2.0164 -0.9484475 2.536751 
1 1 1   19    9   12 o   5.1726   1.1837   33.440   14.385   19.173   26.269   39.551   17.191   4.5565   1.8483   5.7888   1.4793 -1.232285 2.367450 
1 1 1   19    9   13 o   5.5562   1.1498   38.770   13.826   44.774   18.642   31.431   20.610   6.0672   1.5351   5.0452   1.7121 1.022009 2.299526 
1 1 1   19    9   14 o   4.7438   1.2045   24.479   15.512   44.409   23.308   8.6319   20.784   5.7664   1.8129   3.7212   1.5863 2.045136 2.408914 
1 1 1   19    9   15 o   5.2554   2.3380   23.820   49.425   0.0000   0.0000   23.820   49.425  ?   ?    5.2554   2.3380      ?      ? 
1 1 1   19    9   16 o   3.7841   1.2564  -8.9780   23.750   0.0000   36.614 -15.5000   31.207   4.0725   1.8877   3.4957   1.6584 0.5768211 2.512704 
1 1 1   19    9   17 o   8.0578   1.1978   80.402   17.721   70.280   21.425  102.321   31.528   7.5182   1.4776   8.5973   1.8855 -1.079012 2.395502 
1 1 1   19   10    0 o   3.5425   1.3875   9.5175   19.370 -45.4000   34.478   34.844   23.414   2.3487   1.6730   4.7362   2.2141 -0.000000 0.000000 
1 1 1   19   10    1 o   4.5933   1.3347   11.579   19.642   6.6000   26.435   17.717   29.349   4.2783   1.8048   4.9082   1.9667 -0.6298575 2.669326 
1 1 1   19   10    2 o   6.6879   1.4743   50.014   22.538   32.285   30.429   71.558   33.544   5.6087   2.0634   7.7670   2.1063 -2.158326 2.948543 
1 1 1   19   10    3 o   5.4113   1.2969   30.515   15.057   29.447   17.235   33.958   30.944   5.1542   1.5477   5.6683   2.0814 -0.5140805 2.593812 
1 1 1   19   10    4 f   4.4050   1.1040   18.115   14.071   31.512   16.863 -12.5990   25.533   5.3057   1.5144   3.5043   1.6069 1.801441 2.208081 
1 1 1   19   10    5 f   5.4042   1.1466   28.770   15.623   54.567   22.028   2.6629   22.160   6.9873   1.6095   3.8212   1.6336 3.166126 2.293292 
1 1 1   19   10    6 o   4.9069   1.1034   24.751   13.977  -2.2506   23.782   38.998   17.275   3.8079   1.6602   6.0059   1.4538 -2.197975 2.206765 
1 1 1   19   10    7 o   4.5654   1.3146   9.3050   15.386   6.2160   17.105   22.400   35.218   3.6467   1.4869   5.4842   2.1684 -1.837561 2.629198 
1 1 1   19   10    8 o   6.2411   1.3818   45.420   19.230   38.200   30.687   50.089   24.675   5.8918   2.0844   6.5904   1.8145 -0.6986332 2.763549 
1 1 1   19   10    9 o   5.7717   2.2425   33.600   37.115   0.0000   0.0000   33.600   37.115  ?   ?    5.7717   2.2425      ?      ? 
1 1 1   19   10   10 o   5.1094   1.3769   17.494   16.759   41.500   35.978   10.842   18.939   6.2223   2.2505   3.9966   1.5870 2.225709 2.753785 
1 1 1   19   10   11 o   3.2632   1.1073 -20.3902   18.173 -18.6388   21.111 -25.4000   35.706   2.8647   1.3605   3.6617   1.7475 -0.7969599 2.214630 
1 1 1   19   10   12 f   5.1206   1.4800   27.198   23.102   32.186   39.631   24.630   28.433   5.3875   2.2366   4.8537   1.9390 0.5338016 2.960100 
1 1 1   19   10   13 o   3.6755   1.0838   8.0474   13.436   22.300   20.961  -1.8921   17.505   4.3267   1.6841   3.0242   1.3646 1.302436 2.167546 
1 1 1   19   10   14 o   5.7365   1.3009   40.608   16.030   40.300   30.552   40.724   18.830   5.6486   2.0691   5.8244   1.5775 -0.1757450 2.601899 
1 1 1   19   10   15 o   6.8796   1.1355   60.604   15.344   63.299   21.866   57.989   21.537   7.0536   1.5882   6.7056   1.6233 0.3480544 2.271025 
1 1 1   19   10   16 o   5.7111   1.7435   54.656   36.368   45.081   50.170   65.259   52.793   5.4479   2.3923   5.9743   2.5370 -0.5264597 3.487024 
1 1 1   19   10   17 o   4.7906   1.4984   22.407   25.639   56.892   47.949   8.5987   30.341   5.5767   2.3941   4.0045   1.8027 1.572181 2.996883 
1 1 1   19   11    0 o   4.4012   2.4214   30.900   30.827   30.900   30.827   0.0000   0.0000   4.4012   2.4214   4.4012   2.4214 -0.000000 0.000000 
1 1 1   19   11    1 f   5.4096   1.5009   25.689   23.406   31.000   36.412   21.950   30.555   5.7061   2.2200   5.1130   2.0203 0.5931573 3.001710 
1 1 1   19   11    2 o   3.5065   1.0909  -2.5357   13.954   0.8859   24.360  -4.2069   17.024   3.9132   1.6933   3.0998   1.3759 0.8133676 2.181789 
1 1 1   19   11    3 o   5.8883   1.2825   40.315   19.633   59.333   22.723 -15.7000   38.997   7.3546   1.5911   4.4221   2.0118 2.932416 2.564901 
1 1 1   19   11    4 o   7.6923   2.2421   66.700   36.608   0.0000   0.0000   66.700   36.608  ?   ?    7.6923   2.2421      ?      ? 
1 1 1   19   11    5 o   4.2156   1.1937   8.7730   15.553   0.2901   21.162   18.736   22.935   3.6997   1.5894   4.7316   1.7815 -1.031910 2.387468 
1 1 1   19   11    6 o   8.7140   0.9191   82.586   14.335   74.457   24.954   86.589   17.513   8.2377   1.5720   9.1904   0.9528 -0.9526844 1.838196 
1 1 1   19   11    7 o   8.4593   0.9262   77.320   14.467   78.445   24.631   76.728   17.876   8.3548   1.5304   8.5638   1.0437 -0.2090120 1.852449 
1 1 1   19   11    8 o   4.1798   1.1967   11.482   15.155   18.440   17.288 -11.6147   31.497   4.3669   1.5624   3.9928   1.8132 0.3740735 2.393480 
1 1 1   19   11    9 o   5.4796   1.2676   31.846   17.051   47.084   23.594   15.186   24.670   6.4220   1.7769   4.5372   1.8082 1.884814 2.535167 
1 1 1   19   11   10 f   4.4152   1.2299   15.077   19.252   36.213   22.723 -38.6828   36.240   5.3692   1.7978   3.4612   1.6789 1.907938 2.459870 
1 1 1   19   11   11 f   5.3618   1.4564   31.574   23.254   51.200   32.467   10.900   33.323   6.2043   2.1475   4.5192   1.9679 1.685069 2.912847 
1 1 1   19   11   12 f   3.8352   1.2436 -11.8835   18.751 -28.2227   21.739   35.600   37.058   2.6241   1.2790   5.0462   2.1332 -2.422194 2.487269 
1 1 1   19   11   13 o   3.9487   1.1593   7.9593   16.166 -11.4777   25.354   21.275   20.985   3.4033   1.5752   4.4940   1.7013 -1.090670 2.318526 
1 1 1   19   11   14 o   5.2979   1.4183   34.327   18.628   28.758   21.599   50.494   36.801   4.7985   1.7425   5.7973   2.2384 -0.9988284 2.836658 
1 1 1   19   11   15 o   4.7589   1.2550   24.266   19.328   49.550   25.030 -13.0738   30.417   5.9828   1.8783   3.5349   1.6650 2.447964 2.509999 
1 1 1   19   11   16 o   6.0704   1.2538   46.177   17.750   87.658   28.540   20.011   22.666   7.9467   1.8330   4.1941   1.7110 3.752689 2.507506 
1 1 1   19   12    0 o   3.4586   2.0917   12.894   26.602   0.0000   0.0000   12.894   26.602   3.4586   2.0917   3.4586   2.0917 -0.000000 0.000000 
1 1 1   19   12    1 o   9.1923   2.1072   94.886   37.912   0.0000   0.0000   94.886   37.912  ?   ?    9.1923   2.1072      ?      ? 
1 1 1   19   12    2 o   7.0176   1.3884   53.636   21.556   79.334   30.761   28.840   30.216   8.4639   1.8673   5.5713   2.0551 2.892628 2.776750 
1 1 1   19   12    3 o   7.0379   1.3682   43.318   18.131   28.880   20.762   89.700   37.212   5.2395   1.7171   8.8363   2.1305 -3.596864 2.736320 
1 1 1   19   12    4 o   4.9915   1.1352   26.686   14.148   39.089   18.059   6.9751   22.765   5.9317   1.5164   4.0513   1.6896 1.880395 2.270312 
1 1 1   19   12    5 o   5.0657   1.1236   29.194   14.460   43.321   17.957   3.1377   24.389   6.1955   1.4712   3.9360   1.6987 2.259551 2.247196 
1 1 1   19   12    6 o   6.2735   1.0814   45.652   13.630   54.744   18.168   33.946   20.615   7.0641   1.3348   5.4829   1.7019 1.581249 2.162900 
1 1 1   19   12    7 o   3.4234   1.5795 -16.3204   25.200   0.0000   0.0000 -16.3204   25.200  ?   ?    3.4234   1.5795      ?      ? 
1 1 1   19   12    8 o   4.8616   1.3916   21.158   20.732   16.438   34.144   23.914   26.092   4.8479   2.0484   4.8754   1.8841 -0.2752686E-01 2.783147 
1 1 1   19   12    9 o   4.7050   1.3999   16.587   21.925   10.485   28.091   26.100   35.073   4.2904   1.8369   5.1196   2.1130 -0.8292274 2.799793 
1 1 1   19   12   10 o   5.4480   1.3828   36.508   21.744   3.5000   35.936   55.572   27.311   4.3709   1.9653   6.5251   1.9458 -2.154186 2.765604 
1 1 1   19   12   11 o   4.2997   1.2614   19.670   18.039   25.956   24.781   12.585   26.308   4.5652   1.8145   4.0343   1.7527 0.5309324 2.522754 
1 1 1   19   12   12 f   4.9761   1.4551   21.155   19.955   37.500   43.665   16.840   22.435   5.6500   2.3468   4.3021   1.7211 1.347915 2.910278 
1 1 1   19   12   13 o   3.8275   1.2184   1.4131   18.531   5.8000   32.166  -0.7664   22.672   4.1711   1.8686   3.4840   1.5642 0.6870992 2.436866 
1 1 1   19   12   14 o   3.1787   1.4586  -5.3956   21.083  -5.3956   21.083   0.0000   0.0000   3.1787   1.4586  ?   ?       ?      ? 
1 1 1   19   12   15 o   4.0595   1.2830   10.861   19.771   4.4000   39.337   13.045   22.870   4.2034   1.9513   3.9156   1.6664 0.2878330 2.566051 
1 1 1   19   12   16 o   4.9949   1.2916   27.632   19.981   58.276   27.550  -6.3768   29.023   6.3786   1.9654   3.6111   1.6763 2.767504 2.583140 
1 1 1   19   13    0 o   5.4277   1.6867   35.315   18.292   76.400   36.330   21.363   21.171   7.1670   2.7056   3.6883   2.0148 -0.000000 0.000000 
1 1 1   19   13    1 o   5.6909   1.3823   37.836   19.373   24.000   33.122   45.031   23.884   5.1969   2.0869   6.1849   1.8134 -0.9880266 2.764668 
1 1 1   19   13    2 f   5.2582   1.2864   28.771   16.835   17.528   22.455   43.201   25.440   4.4722   1.7424   6.0441   1.8930 -1.571870 2.572827 
1 1 1   19   13    3 o   6.1918   1.2738   46.289   16.416   50.875   19.477   35.041   30.503   6.7251   1.4875   5.6584   2.0683 1.066667 2.547637 
1 1 1   19   13    4 o   6.3664   1.3241   48.654   19.343   63.195   23.820   20.500   33.145   7.5310   1.6288   5.2017   2.0880 2.329265 2.648202 
1 1 1   19   13    5 o   3.2322   1.4855 -13.5752   21.985   0.0000   0.0000 -13.5752   21.985  ?   ?    3.2322   1.4855      ?      ? 
1 1 1   19   13    6 o   6.0932   1.3663   39.709   19.439   21.219   25.189   66.932   30.565   4.7775   1.8499   7.4089   2.0111 -2.631377 2.732515 
1 1 1   19   13    7 o   5.7681   1.3991   43.602   18.724   45.200   33.835   42.896   22.480   5.7478   2.1639   5.7884   1.7740 -0.4068756E-01 2.798105 
1 1 1   19   13    8 o   5.3460   1.2623   30.363   16.271   51.334   25.821   16.550   20.956   6.4201   1.8863   4.2720   1.6779 2.148122 2.524582 
1 1 1   19   13    9 f   4.6781   1.2385   22.672   15.836   11.341   20.461   39.600   25.008   3.8655   1.6061   5.4906   1.8857 -1.625135 2.476950 
1 1 1   19   13   10 o   4.4529   1.2981   22.709   17.368   25.101   19.516   13.600   38.088   4.4829   1.6520   4.4229   2.0027 0.5998707E-01 2.596110 
1 1 1   19   13   11 o   4.4435   1.2171   9.6307   17.219 -13.6847   22.629   41.695   26.537   3.1453   1.4667   5.7417   1.9428 -2.596385 2.434282 
1 1 1   19   13   12 o   3.6875   1.1765  -2.5459   18.068 -11.4275   23.314   10.812   28.592   3.1924   1.4887   4.1826   1.8221 -0.9902148 2.352937 
1 1 1   19   13   13 o   3.7283   1.2290  -8.2370   22.886   5.2919   28.587 -32.3834   38.191   3.9193   1.7583   3.5373   1.7176 0.3819344 2.457968 
1 1 1   19   13   14 o   4.3390   1.2359   21.637   15.995   22.617   19.399   19.558   28.267   4.3232   1.6360   4.3547   1.8530 -0.3147936E-01 2.471804 
1 1 1   19   13   15 o   4.9052   1.3283   28.436   17.609   17.706   21.664   49.331   30.231   4.1095   1.6742   5.7010   2.0628 -1.591546 2.656693 
1 1 1   19   14    0 o   4.3674   1.7120   29.344   21.924   30.400   32.344   28.446   29.821   4.4366   2.4660   4.2981   2.3755 -0.000000 0.000000 
1 1 1   19   14    1 o   5.6816   1.3904   34.163   20.766   6.9000   35.221   48.690   25.710   4.8112   2.0583   6.5520   1.8699 -1.740809 2.780801 
1 1 1   19   14    2 o   5.8103   1.5973   30.852   26.947   43.200   38.848   19.400   37.410   6.3120   2.3299   5.3087   2.1856 1.003348 3.194570 
1 1 1   19   14    3 o   3.1182   1.0041  -7.7107   13.557  -3.5946   17.060 -14.7654   22.334   3.0814   1.3720   3.1550   1.4665 -0.7365680E-01 2.008262 
1 1 1   19   14    4 o   4.2430   1.8837   5.1000   31.924   0.0000   0.0000   5.1000   31.924  ?   ?    4.2430   1.8837      ?      ? 
1 1 1   19   14    5 o   3.7647   1.1885  -1.0930   18.330   7.2838   26.671  -8.5921   25.235   4.0674   1.7659   3.4619   1.5912 0.6054809 2.377017 
1 1 1   19   14    6 o   4.9992   1.3367   27.272   19.129   36.897   23.055   6.0042   34.268   5.5340   1.8092   4.4643   1.9682 1.069707 2.673420 
1 1 1   19   14    7 o   5.7218   1.3840   43.451   22.884   66.071   27.876  -3.3000   40.076   7.1092   1.9168   4.3344   1.9970 2.774778 2.768085 
1 1 1   19   14    8 o   3.6508   1.1466   1.9976   16.023  -5.9459   19.873   16.754   27.087   3.0622   1.4092   4.2394   1.8091 -1.177181 2.293165 
1 1 1   19   14    9 o   5.7851   1.3586   44.731   18.466   39.529   26.234   49.839   25.998   5.4749   1.9283   6.0953   1.9144 -0.6204767 2.717177 
1 1 1   19   14   10 o   4.4547   1.7811   18.879   24.012   18.879   24.012   0.0000   0.0000   4.4547   1.7811  ?   ?       ?      ? 
1 1 1   19   14   11 o   6.1672   1.9896   54.278   27.929   0.0000   0.0000   54.278   27.929  ?   ?    6.1672   1.9896      ?      ? 
1 1 1   19   14   12 o   4.5833   1.2109   24.660   17.212  -5.6963   29.587   40.190   21.162   3.6642   1.6979   5.5024   1.7270 -1.838179 2.421887 
1 1 1   19   14   13 o   5.6844   1.1629   47.872   16.711   11.783   29.584   64.781   20.250   4.1162   1.8210   7.2525   1.4468 -3.136301 2.325819 
1 1 1   19   14   14 o   4.7016   1.2733   26.932   16.638   40.348   26.316   17.998   21.474   5.2970   1.9234   4.1063   1.6692 1.190700 2.546666 
1 1 1   19   15    1 o   5.0418   1.2440   25.978   17.208   47.976   24.340   3.9943   24.332   6.2172   1.8328   3.8665   1.6827 2.350721 2.488061 
1 1 1   19   15    2 o   4.6678   1.3212   20.241   18.736   23.581   24.764   15.768   28.654   4.7767   1.8385   4.5589   1.8980 0.2178302 2.642410 
1 1 1   19   15    3 o   4.0050   1.5031   15.538   16.303   15.538   16.303   0.0000   0.0000   4.0050   1.5031  ?   ?       ?      ? 
1 1 1   19   15    4 o   4.7732   2.0427   17.600   34.713   0.0000   0.0000   17.600   34.713  ?   ?    4.7732   2.0427      ?      ? 
1 1 1   19   15    5 f   3.3648   1.6174 -27.5000   31.813 -27.5000   31.813   0.0000   0.0000   3.3648   1.6174  ?   ?       ?      ? 
1 1 1   19   15    6 o   4.4941   1.3545   19.609   20.133   34.500   35.578   12.594   24.420   5.0135   2.1032   3.9747   1.7075 1.038890 2.709031 
1 1 1   19   15    7 f   4.0798   1.3364  -3.7152   25.403 -10.5320   33.138   6.0000   39.560   3.7590   1.7601   4.4005   2.0113 -0.6414742 2.672721 
1 1 1   19   15    8 o   4.5331   1.3103   17.137   19.081   26.555   27.525   8.4233   26.475   4.9418   1.9281   4.1244   1.7750 0.8174553 2.620694 
1 1 1   19   15    9 o   6.8357   1.1031   57.084   14.633   53.605   22.584   59.601   19.210   6.5290   1.7094   7.1425   1.3948 -0.6134877 2.206281 
1 1 1   19   15   10 o   6.4289   1.4082   60.399   21.656   87.600   31.109   34.824   30.164   7.8377   1.9830   5.0202   1.9999 2.817510 2.816344 
1 1 1   19   15   11 f   6.2044   1.2899   25.088   21.759  123.100   38.244 -21.8276   26.459   9.2965   2.1057   3.1124   1.4905 6.184088 2.579852 
1 1 1   19   15   12 o   6.3479   1.2724   58.217   17.476   67.279   22.651   44.887   27.470   7.2041   1.6123   5.4918   1.9690 1.712326 2.544871 
1 1 1   19   15   13 o   5.1320   1.2507   37.020   18.035   51.633   21.844   5.7299   31.964   6.2267   1.7043   4.0374   1.8308 2.189276 2.501320 
1 1 1   19   16    0 o   3.7095   2.3585   20.500   38.271   20.500   38.271   0.0000   0.0000   3.7095   2.3585   3.7095   2.3585 -0.000000 0.000000 
1 1 1   19   16    1 o   3.0956   1.4773 -19.3223   25.513 -19.3223   25.513   0.0000   0.0000   3.0956   1.4773  ?   ?       ?      ? 
1 1 1   19   16    2 o   5.5800   1.2282   41.162   22.146 -37.6986   38.542   80.030   27.058   3.4442   1.6840   7.7159   1.7883 -4.271741 2.456415 
1 1 1   19   16    3 o   5.5488   1.5835   42.344   28.516   11.319   37.590   84.400   43.765   4.3380   1.9741   6.7596   2.4764 -2.421673 3.166992 
1 1 1   19   16    4 o   4.9253   1.4208   29.593   21.440   25.420   26.873   36.900   35.560   4.6474   1.8750   5.2032   2.1352 -0.5558429 2.841609 
1 1 1   19   16    5 o   6.1290   1.2564   49.011   16.912   58.495   21.749   34.505   26.898   6.9638   1.5957   5.2943   1.9411 1.669503 2.512854 
1 1 1   19   16    6 o   5.0744   1.5394   21.906   27.910   21.500   37.659   22.400   41.571   5.0078   2.1350   5.1410   2.2183 -0.1331906 3.078805 
1 1 1   19   16    7 f   5.6557   1.4569   43.622   22.202   24.509   40.163   52.032   26.642   5.0512   2.1800   6.2601   1.9334 -1.208870 2.913796 
1 1 1   19   16    8 o   5.3007   1.0611   33.905   16.424 -15.7470   25.824   67.630   21.283   3.1930   1.5130   7.4085   1.4880 -4.215475 2.122111 
1 1 1   19   16    9 o   5.9397   1.6213   57.070   27.451   63.684   38.596   50.298   39.052   6.2177   2.3169   5.6617   2.2687 0.5560379 3.242664 
1 1 1   19   16   10 o   4.4063   1.3600   16.522   20.358   13.436   23.633   25.400   40.083   3.9998   1.6979   4.8128   2.1249 -0.8130405 2.719927 
1 1 1   19   16   11 o   6.0402   1.2415   56.392   18.945   76.832   23.649   19.776   31.652   7.7104   1.5865   4.3700   1.9100 3.340437 2.482959 
1 1 1   19   17    0 o   6.5549   1.6114   68.911   27.595  114.200   36.359   7.3822   42.379   9.5119   2.1961   3.5979   2.3586 -0.000000 0.000000 
1 1 1   19   17    1 o   5.5768   2.2523   36.911   38.820   36.911   38.820   0.0000   0.0000   5.5768   2.2523  ?   ?       ?      ? 
1 1 1   19   17    2 o   4.7506   1.2923   24.107   17.318   28.127   25.151   20.483   23.880   4.9646   1.8663   4.5366   1.7881 0.4280171 2.584679 
1 1 1   19   17    3 o   5.8317   1.4330   44.476   20.410   44.363   27.566   44.613   30.366   5.8393   1.9801   5.8240   2.0720 0.1534700E-01 2.866003 
1 1 1   19   17    4 o   4.9920   1.4800   17.368   22.119   4.3591   25.598   55.700   43.940   3.8641   1.7025   6.1198   2.4213 -2.255707 2.959939 
1 1 1   19   17    5 f   6.6984   2.3614   72.800   39.351   0.0000   0.0000   72.800   39.351  ?   ?    6.6984   2.3614      ?      ? 
1 1 1   19   17    6 o   6.2388   1.5539   46.178   28.748  -6.5948   37.108  125.399   45.465   3.9252   1.8458   8.5523   2.5003 -4.627099 3.107785 
1 1 1   19   17    7 o   4.2226   1.3095   12.401   21.145   7.7471   28.746   17.888   31.214   4.0126   1.7841   4.4325   1.9174 -0.4198723 2.619049 
1 1 1   19   17    8 o   5.8723   1.3369   48.831   20.573   74.078   27.707   17.803   30.716   7.3447   1.8786   4.4000   1.9026 2.944716 2.673827 
1 1 1   19   17    9 o   6.9321   1.8208   67.043   25.569   67.043   25.569   0.0000   0.0000   6.9321   1.8208  ?   ?       ?      ? 
1 1 1   19   17   10 o   6.7024   2.1951   72.398   33.933   72.398   33.933   0.0000   0.0000   6.7024   2.1951  ?   ?       ?      ? 
1 1 1   19   18    0 o   6.9438   3.1559   97.741   47.432   0.0000   0.0000   97.741   47.432   6.9438   3.1559   6.9438   3.1559 -0.000000 0.000000 
1 1 1   19   18    1 o   5.3139   1.1695   38.542   17.647   62.618   22.056  -4.2985   29.421   6.9734   1.6134   3.6544   1.6933 3.319054 2.338904 
1 1 1   19   18    2 o   5.5185   1.6713   49.105   32.478   40.500   42.487   61.200   50.374   5.2379   2.2513   5.7990   2.4707 -0.5611296 3.342539 
1 1 1   19   18    3 o   5.7131   1.3857   45.703   18.483   42.247   22.818   52.296   31.518   5.5604   1.7988   5.8659   2.1084 -0.3055038 2.771462 
1 1 1   19   18    4 o   5.2499   1.4650   24.447   19.953   9.1704   22.693   76.500   41.889   3.8094   1.6414   6.6905   2.4270 -2.881027 2.929938 
1 1 1   19   18    5 o   5.2864   2.3017   38.781   45.574   0.0000   0.0000   38.781   45.574  ?   ?    5.2864   2.3017      ?      ? 
1 1 1   19   18    6 o   4.2857   1.3131   14.179   22.044   30.220   28.624  -9.2000   34.556   4.8052   1.9363   3.7662   1.7741 1.038935 2.626222 
1 1 1   19   18    7 o   6.0383   2.0458   57.030   29.428   57.030   29.428   0.0000   0.0000   6.0383   2.0458  ?   ?       ?      ? 
1 1 1   19   18    8 o   5.6258   1.3586   47.864   23.576   75.756   28.817  -8.6000   41.001   7.2568   1.9457   3.9949   1.8968 3.261951 2.717275 
1 1 1   19   19    0 o   3.1766   1.5173  -3.0346   28.237 -21.0000   38.698   17.422   41.294   2.7273   1.9080   3.6258   2.3597 -0.000000 0.000000 
1 1 1   19   19    1 o   4.8255   1.5188   23.719   28.780   8.9000   36.684   47.443   46.415   4.2489   1.9400   5.4021   2.3374 -1.153119 3.037628 
1 1 1   19   19    2 o   4.0833   1.8951   2.2639   37.069   2.2639   37.069   0.0000   0.0000   4.0833   1.8951  ?   ?       ?      ? 
1 1 1   19   19    3 f   5.2088   1.3705   39.379   18.765   36.919   23.953   43.287   30.192   5.1005   1.8375   5.3171   2.0339 -0.2165837 2.741062 
1 1 1   19   19    4 o   5.9430   2.2994   63.200   38.896   63.200   38.896   0.0000   0.0000   5.9430   2.2994  ?   ?       ?      ? 
1 1 1   19   19    5 o   6.2641   1.3861   58.446   19.447   52.876   28.280   63.442   26.784   5.9037   2.0055   6.6246   1.9140 -0.7209468 2.772285 
1 1 1   19   19    6 f   5.4514   1.5495   38.049   27.769   7.1000   38.079   73.200   40.582   4.3215   1.9745   6.5813   2.3887 -2.259809 3.099070 
1 1 1   20    0    1 o   3.8341   1.9788   22.654   19.467   22.654   19.467   0.0000   0.0000   3.8341   1.9788   3.8341   1.9788 -0.000000 0.000000 
1 1 1   20    0    2 o   3.6366   1.5096   10.857   20.883 -14.0000   30.543   32.679   28.617   2.7245   1.8513   4.5486   2.3850 -0.000000 0.000000 
1 1 1   20    0    4 o   3.0095   1.9967  -4.6000   31.826  -4.6000   31.826   0.0000   0.0000   3.0095   1.9967   3.0095   1.9967 -0.000000 0.000000 
1 1 1   20    0    5 o   3.9544   1.4655   22.644   17.827   37.045   22.726  -0.3937   28.745   4.9196   2.1850   2.9893   1.9536 -0.000000 0.000000 
1 1 1   20    0    6 o   5.7223   1.6411   48.587   23.215   12.993   35.268   75.800   30.838   3.7649   2.3375   7.6796   2.3042 -0.000000 0.000000 
1 1 1   20    0    7 o   8.2044   1.3088   86.668   18.854  141.951   27.248   35.884   26.115   11.628   1.2011   4.7812   2.3258 -0.000000 0.000000 
1 1 1   20    0    8 o   7.3326   1.3377   73.875   18.276  108.785   25.136   34.717   26.621   10.039   1.3143   4.6262   2.3303 -0.000000 0.000000 
1 1 1   20    0    9 o   8.0677   1.5420   75.492   20.914   60.168   25.760  105.123   35.821   6.7756   2.1584   9.3598   2.2028 -0.000000 0.000000 
1 1 1   20    0   10 o   2.8069   1.8845 -10.0398   29.849 -10.0398   29.849   0.0000   0.0000   2.8069   1.8845   2.8069   1.8845 -0.000000 0.000000 
1 1 1   20    0   11 o   2.7004   1.8632 -20.6000   33.692 -20.6000   33.692   0.0000   0.0000   2.7004   1.8632   2.7004   1.8632 -0.000000 0.000000 
1 1 1   20    0   12 o   4.7143   2.2385   34.536   24.029   0.0000   0.0000   34.536   24.029   4.7143   2.2385   4.7143   2.2385 -0.000000 0.000000 
1 1 1   20    0   13 o   5.5242   1.8296   54.462   27.866   16.600   42.255   83.600   37.069   3.7893   2.4362   7.2591   2.7305 -0.000000 0.000000 
1 1 1   20    0   14 o   4.6285   1.7049   21.967   21.464   73.400   39.542   0.4820   25.556   6.4862   2.8822   2.7709   1.8218 -0.000000 0.000000 
1 1 1   20    0   15 o   5.4555   1.5006   50.286   19.803   74.408   26.528   19.929   29.760   7.3883   2.0741   3.5226   2.1691 -0.000000 0.000000 
1 1 1   20    0   16 o   4.0207   1.6849   24.104   21.621   17.765   25.789   39.100   39.664   3.4608   2.0762   4.5805   2.6543 -0.000000 0.000000 
1 1 1   20    0   17 o   4.6613   1.6729   42.740   21.665   51.564   26.165   23.500   38.637   5.5334   2.3389   3.7892   2.3926 -0.000000 0.000000 
1 1 1   20    0   18 o   6.1714   2.5490   66.066   31.217   0.0000   0.0000   66.066   31.217   6.1714   2.5490   6.1714   2.5490 -0.000000 0.000000 
1 1 1   20    1    0 o   3.0240   1.9792  -1.5749   29.661   0.0000   0.0000  -1.5749   29.661   3.0240   1.9792   3.0240   1.9792 -0.000000 0.000000 
1 1 1   20    1    1 o   4.8804   1.6952   23.861   20.239   23.861   20.239   0.0000   0.0000   4.8804   1.6952  ?   ?       ?      ? 
1 1 1   20    1    2 o   5.6441   1.5662   35.072   18.303   0.0000   0.0000   35.072   18.303  ?   ?    5.6441   1.5662      ?      ? 
1 1 1   20    1    3 o   3.4878   1.1674 -34.1733   21.820 -14.8000   31.854 -51.3000   29.951   3.9423   1.8030   3.0333   1.4834 0.9090512 2.334810 
1 1 1   20    1    4 o   3.6141   1.1517  -5.6816   16.541  -1.4772   19.709 -15.7000   30.424   3.4388   1.5050   3.7894   1.7437 -0.3506103 2.303407 
1 1 1   20    1    5 o   4.1088   1.2241   7.1436   16.530   12.795   19.478  -7.4000   31.247   4.1262   1.6186   4.0915   1.8367 0.3474617E-01 2.448108 
1 1 1   20    1    6 o   7.4904   1.3892   45.747   18.199  105.700   41.380   31.369   20.264   9.5758   2.2060   5.4050   1.6889 4.170777 2.778317 
1 1 1   20    1    7 o   9.7341   1.1138   83.024   20.045  217.234   36.369   24.466   24.023   14.427   1.2605   5.0416   1.8366 9.385122 2.227523 
1 1 1   20    1    8 o   3.4451   1.0631  -3.3439   14.272   7.7938   20.232 -14.3760   20.136   3.8853   1.6043   3.0049   1.3953 0.8804078 2.126199 
1 1 1   20    1    9 o   4.9441   1.2624   22.856   15.880   27.943   24.388   19.112   20.923   5.2743   1.8590   4.6139   1.7085 0.6604152 2.524866 
1 1 1   20    1   10 o   4.9684   1.9956   15.749   30.295   0.0000   0.0000   15.749   30.295  ?   ?    4.9684   1.9956      ?      ? 
1 1 1   20    1   11 o   3.4688   1.0279  -2.8260   13.239   16.892   19.201 -20.6982   18.280   4.3008   1.6275   2.6368   1.2561 1.663989 2.055893 
1 1 1   20    1   12 o   4.0129   1.2401   0.0561   17.609   1.4573   21.060  -3.2000   32.104   3.7074   1.5890   4.3185   1.9044 -0.6111581 2.480264 
1 1 1   20    1   13 o   3.6921   1.1425  -2.3971   16.171 -16.3356   20.624   19.845   26.053   2.8804   1.3611   4.5038   1.8355 -1.623361 2.285092 
1 1 1   20    1   14 o   5.6856   1.2022   34.415   18.327  -2.5413   25.633   73.069   26.215   3.6756   1.6556   7.6956   1.7436 -4.020063 2.404366 
1 1 1   20    1   15 o   3.7870   1.0841   7.0866   14.784 -18.4988   22.087   27.853   19.898   2.8820   1.3751   4.6920   1.6765 -1.810070 2.168278 
1 1 1   20    1   16 o   8.5154   0.9541   80.928   15.626  103.204   23.711   63.826   20.776   9.6605   1.2272   7.3702   1.4611 2.290317 1.908113 
1 1 1   20    1   17 o   3.3446   1.0751  -4.3289   16.323   7.3478   20.973 -22.2658   25.994   3.6315   1.5713   3.0578   1.4678 0.5737188 2.150168 
1 1 1   20    1   18 o   4.3862   1.2053   19.906   16.888   40.410   23.500  -1.9932   24.286   5.3405   1.8281   3.4320   1.5714 1.908472 2.410632 
1 1 1   20    2    1 o   6.7231   1.1923   28.314   17.279   1.3553   19.996  107.800   34.335   3.6149   1.5488   9.8312   1.8130 -6.216241 2.384512 
1 1 1   20    2    2 o   3.7357   1.0915   3.9957   13.850   14.249   19.025  -7.5664   20.203   4.2032   1.6130   3.2681   1.4711 0.9350653 2.183079 
1 1 1   20    2    3 o   3.5538   1.4971   3.6972   18.151   3.6972   18.151   0.0000   0.0000   3.5538   1.4971  ?   ?       ?      ? 
1 1 1   20    2    4 o   4.3604   1.3335  -9.5993   23.156 -40.1000   31.594   25.800   34.037   3.3265   1.6022   5.3942   2.1321 -2.067684 2.666976 
1 1 1   20    2    5 o   4.7838   1.2291   21.624   15.161   17.851   20.338   26.344   22.745   4.4801   1.6794   5.0876   1.7951 -0.6074376 2.458172 
1 1 1   20    2    6 f   4.2522   1.1006   15.127   12.573   23.106   17.890   7.3391   17.675   4.7627   1.5952   3.7417   1.5167 1.021037 2.201188 
1 1 1   20    2    7 o   4.8957   1.2402   23.377   15.584   17.418   22.076   29.294   22.001   4.5401   1.7386   5.2513   1.7690 -0.7112746 2.480348 
1 1 1   20    2    8 f   5.9894   1.0166   40.009   12.046   44.372   17.293   35.896   16.789   6.3200   1.4045   5.6587   1.4702 0.6612887 2.033260 
1 1 1   20    2    9 o   4.4750   1.2186   15.363   15.163   14.209   19.615   17.076   23.903   4.2740   1.6384   4.6759   1.8044 -0.4019241 2.437210 
1 1 1   20    2   10 o   3.9872   1.1879   5.0260   15.514   0.3687   27.126   7.2899   18.913   4.1374   1.7886   3.8370   1.5639 0.3003531 2.375837 
1 1 1   20    2   11 o   4.9726   1.2003   27.247   14.813   34.557   19.126   16.290   23.417   5.4917   1.6262   4.4536   1.7658 1.038117 2.400584 
1 1 1   20    2   12 o   5.7710   1.2004   35.662   14.484   42.465   23.430   31.455   18.427   6.1704   1.7923   5.3716   1.5975 0.7988477 2.400898 
1 1 1   20    2   13 o   3.5818   1.1084   2.1852   15.588   14.047   17.251 -50.5928   36.389   3.8832   1.5233   3.2804   1.6106 0.6028576 2.216823 
1 1 1   20    2   14 o   5.2973   1.4102   28.477   17.138   54.530   37.895   21.778   19.216   6.1664   2.2961   4.4282   1.6378 1.738170 2.820411 
1 1 1   20    2   15 o   4.3980   1.2873   17.016   18.989   4.0333   26.163   31.467   27.604   3.8168   1.6993   4.9792   1.9341 -1.162346 2.574570 
1 1 1   20    2   16 o   4.0086   1.2607   4.0287   19.825   4.3224   25.089   3.5403   32.349   3.8443   1.6898   4.1730   1.8713 -0.3287320 2.521407 
1 1 1   20    2   17 o   4.2871   1.2640   16.841   19.537 -18.0000   37.170   30.140   22.965   3.7428   1.7853   4.8315   1.7898 -1.088633 2.527954 
1 1 1   20    2   18 f   6.2171   1.4275   59.350   20.922   45.110   29.404   73.953   29.776   5.4210   2.0218   7.0131   2.0157 -1.592106 2.854975 
1 1 1   20    3    0 o   4.1775   1.4060   25.291   18.218 -19.5000   33.690   43.801   21.657   2.7557   1.8917   5.5993   2.0806 -0.000000 0.000000 
1 1 1   20    3    1 o   7.4802   1.4671   53.713   26.693   6.5000   34.852  120.700   41.514   4.7659   2.0434   10.195   2.1058 -5.428665 2.934257 
1 1 1   20    3    2 o   6.0778   1.4982   40.611   22.406   36.025   31.192   45.500   32.205   5.8230   2.0970   6.3326   2.1402 -0.5095930 2.996347 
1 1 1   20    3    3 o   4.9525   1.2170   16.268   14.098   4.9684   16.404   48.200   27.575   3.4661   1.4390   6.4390   1.9632 -2.972923 2.434068 
1 1 1   20    3    4 o   3.4344   1.0985  -8.0095   15.913 -46.9000   33.078   3.7016   18.152   3.3191   1.6086   3.5497   1.4964 -0.2305827 2.196966 
1 1 1   20    3    5 f   4.0464   1.1879   7.0681   15.522   9.3881   19.585   3.1497   25.452   3.9836   1.6029   4.1092   1.7536 -0.1256413 2.375844 
1 1 1   20    3    6 f   6.3349   1.5747   44.128   19.866   0.0000   0.0000   44.128   19.866  ?   ?    6.3349   1.5747      ?      ? 
1 1 1   20    3    7 o   7.0953   1.2042   57.550   17.140   72.218   24.283   42.987   24.196   8.0580   1.5632   6.1325   1.8321 1.925424 2.408356 
1 1 1   20    3    8 o   5.1528   1.1709   28.077   13.937   19.606   18.852   38.285   20.696   4.4902   1.6283   5.8154   1.6831 -1.325261 2.341849 
1 1 1   20    3    9 o   4.5878   1.1157   20.410   12.426   23.239   17.699   17.660   17.448   4.7905   1.5862   4.3850   1.5695 0.4054308 2.231448 
1 1 1   20    3   10 o   5.4137   1.2028   31.877   14.363   33.659   18.241   28.969   23.302   5.5377   1.5731   5.2897   1.8200 0.2479563 2.405645 
1 1 1   20    3   11 o   4.7539   1.1868   21.618   15.956  -2.9948   25.227   38.031   20.600   3.7642   1.6726   5.7437   1.6841 -1.979493 2.373580 
1 1 1   20    3   12 o   4.1811   1.1391   11.338   13.626   23.918   21.413   2.7784   17.664   4.8886   1.7399   3.4735   1.4708 1.415101 2.278284 
1 1 1   20    3   13 o   5.9690   1.0554   31.676   14.394   5.0624   17.710   83.458   24.704   3.4680   1.4708   8.4700   1.5139 -5.002009 2.110733 
1 1 1   20    3   14 o   4.2984   1.2633   16.282   18.577   26.310   21.471 -13.5833   37.053   4.6889   1.7319   3.9078   1.8397 0.7810903 2.526630 
1 1 1   20    3   15 o   6.6863   1.3929   59.700   21.146   81.960   29.854   37.289   29.955   7.9619   1.9011   5.4107   2.0362 2.551210 2.785707 
1 1 1   20    3   16 o   6.4460   1.3785   43.977   19.423   99.996   35.948   20.881   23.082   8.4607   2.1268   4.4313   1.7544 4.029386 2.756997 
1 1 1   20    3   17 o   3.7141   1.7818 -22.7000   38.193 -22.7000   38.193   0.0000   0.0000   3.7141   1.7818  ?   ?       ?      ? 
1 1 1   20    3   18 o   4.0458   1.1472   16.107   15.519  -3.3366   23.983   30.112   20.355   3.3572   1.5461   4.7344   1.6952 -1.377222 2.294322 
1 1 1   20    4    1 o   3.1194   1.0347 -18.3935   15.991 -53.3000   31.217  -5.9742   18.620   3.0752   1.5061   3.1637   1.4192 -0.8851337E-01 2.069397 
1 1 1   20    4    2 o   2.5444   0.8493 -16.2891   11.298 -17.3842   15.708 -15.1153   16.262   2.4798   1.1765   2.6089   1.2252 -0.1291358 1.698615 
1 1 1   20    4    3 o   3.4688   1.0795  -7.9565   14.872 -20.5522   19.572   9.2524   22.877   2.7857   1.3192   4.1518   1.7092 -1.366128 2.159087 
1 1 1   20    4    4 o   3.0177   1.0404 -42.4139   18.341 -31.4000   31.553 -48.0344   22.540   3.5417   1.6765   2.4938   1.2326 1.047881 2.080887 
1 1 1   20    4    5 o   6.1103   1.5092   34.606   23.790   60.000   35.641   14.200   31.949   7.2601   2.2352   4.9604   2.0284 2.299641 3.018344 
1 1 1   20    4    6 o   5.2176   1.3060   27.733   15.167   19.292   34.685   29.729   16.865   5.2241   2.1222   5.2110   1.5226 0.1313162E-01 2.611915 
1 1 1   20    4    7 o   4.2797   1.2690   6.9925   19.097 -15.5000   32.031   19.396   23.787   3.8846   1.7881   4.6749   1.8011 -0.7902956 2.538004 
1 1 1   20    4    8 o   6.9898   1.1448   51.756   15.167   64.272   25.731   45.092   18.775   7.5761   1.7355   6.4034   1.4935 1.172703 2.289607 
1 1 1   20    4    9 o   5.0895   1.2577   25.533   14.505   27.991   16.468   17.028   30.631   5.1266   1.5065   5.0524   2.0144 0.7418489E-01 2.515449 
1 1 1   20    4   10 o   3.9873   1.0815   12.588   12.667   20.386   15.210  -5.0571   22.881   4.4169   1.4708   3.5576   1.5861 0.8593559 2.163089 
1 1 1   20    4   11 o   4.4310   1.3810  -1.3530   23.837   2.9000   34.589  -5.2000   32.896   4.6044   2.0050   4.2575   1.8997 0.3468962 2.762063 
1 1 1   20    4   12 o   4.4074   1.3416   6.8375   19.234   2.2267   22.538   19.200   36.904   3.7368   1.6228   5.0780   2.1367 -1.341201 2.683120 
1 1 1   20    4   13 f   5.0534   1.1161   25.375   13.672   8.3392   17.858   49.501   21.252   3.6664   1.5099   6.4404   1.6442 -2.773977 2.232296 
1 1 1   20    4   14 o   3.8179   1.1713   7.7983   16.850   16.074   23.544  -0.8908   24.125   4.1266   1.7194   3.5091   1.5910 0.6175852 2.342562 
1 1 1   20    4   15 o   6.3474   1.7305   56.490   32.849   29.726   50.452   76.185   43.279   5.5309   2.4146   7.1639   2.4795 -1.633052 3.460947 
1 1 1   20    4   16 o   5.2892   1.5340   39.243   25.942   37.900   37.968   40.419   35.529   5.2445   2.1842   5.3339   2.1545 -0.8945370E-01 3.068016 
1 1 1   20    4   17 o   6.0154   1.3364   46.415   18.884   77.556   29.706   25.296   24.463   7.4383   1.9668   4.5926   1.8100 2.845764 2.672850 
1 1 1   20    4   18 o   4.1828   1.8219   15.990   28.574   15.990   28.574   0.0000   0.0000   4.1828   1.8219  ?   ?       ?      ? 
1 1 1   20    5    0 o   2.6216   1.7925 -15.5000   29.594 -15.5000   29.594   0.0000   0.0000   2.6216   1.7925   2.6216   1.7925 -0.000000 0.000000 
1 1 1   20    5    1 o   9.9229   1.2974  103.774   25.748   0.0000   0.0000  103.774   25.748  ?   ?    9.9229   1.2974      ?      ? 
1 1 1   20    5    2 o   5.5763   1.3510   27.112   15.674   20.967   17.712   49.300   33.655   4.5697   1.5859   6.5828   2.1876 -2.013075 2.701961 
1 1 1   20    5    3 o   5.5975   1.4382   30.729   21.289   39.766   27.792   17.900   33.116   6.0471   1.9869   5.1480   2.0798 0.8991141 2.876371 
1 1 1   20    5    4 o   4.8061   1.1790   20.685   15.035   35.571   20.677   3.9842   21.901   5.7126   1.6907   3.8996   1.6437 1.812936 2.358032 
1 1 1   20    5    5 o   4.7912   1.2418   21.325   15.180   22.760   24.976   20.484   19.116   4.9805   1.8622   4.6020   1.6433 0.3785648 2.483617 
1 1 1   20    5    6 o   5.0352   1.3474   2.4982   14.319  -6.7798   15.350   64.700   39.745   2.8108   1.2722   7.2596   2.3756 -4.448790 2.694811 
1 1 1   20    5    7 o   5.3955   1.3845   26.180   18.343   17.616   22.182   44.700   32.621   4.5274   1.7406   6.2636   2.1535 -1.736203 2.768991 
1 1 1   20    5    8 o   4.1742   1.2996  -2.6147   19.810   0.3302   23.776  -9.3000   35.823   3.9102   1.6824   4.4382   1.9813 -0.5280211 2.599222 
1 1 1   20    5    9 o   6.0994   1.3980   31.343   17.229   64.400   36.287   21.723   19.576   7.4762   2.2460   4.7227   1.6654 2.753465 2.796086 
1 1 1   20    5   10 o   5.8214   1.1942   37.614   15.343   55.776   22.927   22.881   20.649   6.9328   1.6728   4.7099   1.7047 2.222876 2.388342 
1 1 1   20    5   11 o   5.5570   1.3402   32.499   17.882   34.513   25.067   30.413   25.517   5.6738   1.8881   5.4402   1.9027 0.2336183 2.680460 
1 1 1   20    5   12 f   3.6231   1.1113   5.0976   14.605   9.3891   17.736  -3.9440   25.743   3.6440   1.5031   3.6022   1.6371 0.4176664E-01 2.222516 
1 1 1   20    5   13 o   3.6631   1.0987   6.1462   14.047   9.5822   19.006   2.0102   20.852   3.7759   1.5566   3.5502   1.5510 0.2257411 2.197438 
1 1 1   20    5   14 o   5.0974   1.3920   34.433   18.577   44.700   35.817   30.654   21.727   5.3823   2.1670   4.8125   1.7476 0.5698071 2.783913 
1 1 1   20    5   15 o   5.7081   1.4156   41.636   19.987   43.418   28.618   39.940   27.926   5.8017   2.0158   5.6144   1.9882 0.1872478 2.831280 
1 1 1   20    5   16 f   4.7919   1.2312   28.661   16.317   43.973   22.921   12.928   23.235   5.6373   1.8007   3.9464   1.6796 1.690810 2.462431 
1 1 1   20    5   17 o   3.5635   1.0927   4.7705   15.265 -14.3553   25.133   15.951   19.216   3.1740   1.5006   3.9530   1.5888 -0.7790146 2.185420 
1 1 1   20    6    0 o   8.7629   1.4637   84.600   23.501   0.0000   0.0000   84.600   23.501   8.7629   1.4637   8.7629   1.4637 -0.000000 0.000000 
1 1 1   20    6    1 o   7.4112   1.2834   65.476   20.273   31.301   32.922   86.351   25.730   5.7453   2.1400   9.0770   1.4173 -3.331732 2.566815 
1 1 1   20    6    2 o   7.0700   1.4271   58.030   22.377   75.791   29.258   33.000   34.733   8.2509   1.8217   5.8890   2.1972 2.361854 2.854208 
1 1 1   20    6    3 o   6.0857   1.0030   35.186   13.111   14.282   16.781   67.949   21.008   4.0949   1.5274   8.0765   1.3006 -3.981543 2.006070 
1 1 1   20    6    4 o   3.6278   1.1926 -16.4861   19.407 -11.1226   23.037 -29.6000   36.022   3.3870   1.5429   3.8686   1.8190 -0.4816320 2.385220 
1 1 1   20    6    5 o   5.0441   1.0445   29.994   12.429   40.977   15.110   7.0098   21.859   6.1238   1.2751   3.9643   1.6547 2.159484 2.089017 
1 1 1   20    6    6 o   5.5884   1.0646   35.208   14.863   60.108   19.440   0.1783   23.057   7.4152   1.3610   3.7615   1.6375 3.653667 2.129248 
1 1 1   20    6    7 o   5.4335   1.3437   29.494   17.983   28.463   26.364   30.392   24.590   5.4059   1.9299   5.4611   1.8701 -0.5525351E-01 2.687314 
1 1 1   20    6    8 o   5.5490   1.0728   33.102   13.361   14.083   19.444   50.113   18.389   4.2652   1.6321   6.8329   1.3929 -2.567618 2.145660 
1 1 1   20    6    9 f   4.0818   1.2248   6.5138   16.824  -4.3309   30.423   11.291   20.192   4.0996   1.8283   4.0641   1.6303 0.3546572E-01 2.449594 
1 1 1   20    6   10 f   5.4468   1.4194   15.003   19.628   63.100   38.485  -1.9074   22.819   7.2222   2.3360   3.6715   1.6128 3.550671 2.838703 
1 1 1   20    6   11 o   5.7081   1.2597   37.212   15.556   36.691   26.320   37.491   19.285   5.6846   1.9347   5.7316   1.6138 -0.4698086E-01 2.519439 
1 1 1   20    6   12 o   5.6369   1.4511   38.883   20.833   37.300   34.898   39.759   25.967   5.5994   2.1748   5.6743   1.9218 -0.7486391E-01 2.902233 
1 1 1   20    6   13 o   3.3984   1.0724  -1.8459   14.996 -10.4498   20.490   8.0783   22.005   3.0160   1.4028   3.7808   1.6224 -0.7647829 2.144815 
1 1 1   20    6   14 o   5.6576   1.3086   40.527   22.630 -24.0000   39.592   71.839   27.580   3.8659   1.8436   7.4494   1.8575 -3.583494 2.617108 
1 1 1   20    6   15 o   4.1966   1.3237   6.4202   21.815  -4.7000   39.404   11.335   26.196   4.2441   1.9641   4.1492   1.7751 0.9481621E-01 2.647383 
1 1 1   20    6   16 o   4.4103   1.2001   22.669   15.133   16.569   21.695   28.450   21.120   4.0899   1.6718   4.7306   1.7223 -0.6407733 2.400247 
1 1 1   20    6   17 o   5.3506   1.4226   41.762   20.265   34.906   25.918   52.547   32.506   4.9783   1.8892   5.7228   2.1275 -0.7445674 2.845234 
1 1 1   20    7    1 o   5.8137   1.1980   37.548   14.808   34.861   21.295   40.065   20.606   5.6288   1.7269   5.9986   1.6609 -0.3698502 2.395953 
1 1 1   20    7    2 o   3.3585   1.0472  -3.0749   13.690  -8.9361   21.480   0.9340   17.765   3.3233   1.5045   3.3937   1.4571 -0.7036018E-01 2.094411 
1 1 1   20    7    3 o   7.2637   1.0942   58.288   15.067   56.273   19.152   61.562   24.407   7.1645   1.3867   7.3628   1.6929 -0.1983018 2.188333 
1 1 1   20    7    4 o   5.7572   1.2701   15.011   18.104 -11.1883   21.318   82.800   34.290   3.2090   1.4703   8.3054   2.0713 -5.096454 2.540145 
1 1 1   20    7    5 o   4.7746   1.1984   22.441   14.662   30.052   20.651   14.704   20.821   5.2477   1.7121   4.3015   1.6773 0.9462552 2.396827 
1 1 1   20    7    6 o   4.3161   1.2230   12.325   15.262  -4.3000   30.966   17.660   17.541   4.2527   1.8731   4.3796   1.5730 -0.1269240 2.446049 
1 1 1   20    7    7 o   5.6926   1.4212   32.956   19.370   14.600   39.717   38.685   22.188   5.4126   2.2424   5.9727   1.7468 -0.5601444 2.842455 
1 1 1   20    7    8 f   5.6308   1.2355   35.958   15.731   24.711   25.218   43.122   20.126   5.0611   1.8754   6.2004   1.6090 -1.139286 2.471047 
1 1 1   20    7    9 o   4.4841   1.7712   16.558   23.475   0.0000   0.0000   16.558   23.475  ?   ?    4.4841   1.7712      ?      ? 
1 1 1   20    7   10 o   4.4792   1.2211   14.977   16.205   0.5187   25.147   25.246   21.192   3.9709   1.7193   4.9876   1.7345 -1.016680 2.442264 
1 1 1   20    7   11 o   5.7290   1.4598   41.006   20.299   57.900   35.750   32.967   24.661   6.3178   2.2482   5.1402   1.8626 1.177530 2.919512 
1 1 1   20    7   12 o   4.4911   1.2255   11.965   15.853  -2.8387   19.471   41.079   27.305   3.2621   1.4581   5.7202   1.9700 -2.458053 2.450953 
1 1 1   20    7   13 o   5.3997   1.9496   42.369   26.982   0.0000   0.0000   42.369   26.982  ?   ?    5.3997   1.9496      ?      ? 
1 1 1   20    7   14 o   4.0728   1.1719   3.2731   15.444   33.050   26.184 -12.6128   19.125   5.2531   1.9169   2.8924   1.3487 2.360610 2.343777 
1 1 1   20    7   15 o   4.8594   1.3337   25.036   22.588 -22.3000   36.389   54.705   28.809   3.6204   1.7375   6.0984   2.0239 -2.478065 2.667378 
1 1 1   20    7   16 o   6.3318   1.7194   67.991   32.185   95.900   45.730   40.600   45.304   7.3255   2.5480   5.3382   2.3095 1.987329 3.438894 
1 1 1   20    7   17 f   4.7989   1.2845   25.449   18.209   55.159   28.171   4.1302   23.864   6.0028   2.0018   3.5951   1.6101 2.407716 2.568923 
1 1 1   20    8    0 o   7.8157   2.4573   82.090   33.734   0.0000   0.0000   82.090   33.734   7.8157   2.4573   7.8157   2.4573 -0.000000 0.000000 
1 1 1   20    8    1 f   5.9250   1.3090   41.369   17.953   51.462   22.800   24.903   29.123   6.6942   1.6998   5.1558   1.9911 1.538332 2.617991 
1 1 1   20    8    2 o   6.1321   1.4070   42.751   20.346   28.840   28.558   57.089   28.994   5.3308   1.9917   6.9334   1.9880 -1.602602 2.814037 
1 1 1   20    8    3 o   5.8087   1.1925   37.226   14.437   43.443   22.974   33.169   18.560   6.1668   1.7700   5.4506   1.5986 0.7161603 2.385076 
1 1 1   20    8    4 f   6.1825   1.3461   32.299   18.912   12.046   23.052   74.000   33.078   4.3413   1.7418   8.0237   2.0529 -3.682475 2.692227 
1 1 1   20    8    5 f   4.5778   1.4077  -2.3648   24.245   8.0000   34.931 -12.0000   33.679   4.9343   2.0777   4.2213   1.8999 0.7130814 2.815369 
1 1 1   20    8    6 o   10.532   1.2778  114.635   26.915   0.0000   0.0000  114.635   26.915  ?   ?    10.532   1.2778      ?      ? 
1 1 1   20    8    7 o   6.0757   1.4226   40.344   18.707   39.769   21.835   41.931   36.272   5.9403   1.7316   6.2111   2.2577 -0.2707958 2.845233 
1 1 1   20    8    8 o   4.7811   1.4387   12.767   22.219   11.400   42.327   13.287   26.105   5.1118   2.2219   4.4505   1.8283 0.6612239 2.877419 
1 1 1   20    8    9 f   5.2389   1.2677   25.705   16.279   41.528   25.325   14.565   21.250   6.1152   1.8844   4.3625   1.6963 1.752640 2.535420 
1 1 1   20    8   10 o   3.5832   1.1482 -16.4964   18.449   15.261   28.435 -39.5824   24.244   4.4743   1.8788   2.6921   1.3203 1.782143 2.296311 
1 1 1   20    8   11 o   3.1930   1.0422 -11.9374   15.743  -1.7052   19.506 -31.0556   26.663   3.3272   1.4750   3.0588   1.4729 0.2683954 2.084490 
1 1 1   20    8   12 o   6.5111   1.3225   58.574   18.684   70.577   25.658   45.024   27.261   7.3482   1.7675   5.6741   1.9676 1.674180 2.644900 
1 1 1   20    8   13 o   5.9439   1.9355   46.426   26.394   0.0000   0.0000   46.426   26.394  ?   ?    5.9439   1.9355      ?      ? 
1 1 1   20    8   14 o   4.2539   1.2286   11.740   17.086  -2.7050   22.479   31.502   26.293   3.4340   1.5482   5.0737   1.9080 -1.639633 2.457134 
1 1 1   20    8   15 o   5.4812   1.3604   41.759   18.211   37.737   23.637   47.633   28.568   5.2562   1.8316   5.7063   2.0119 -0.4501786 2.720801 
1 1 1   20    8   16 o   4.3365   1.2037   21.950   17.941 -76.5782   51.863   35.344   19.122   3.5142   1.7583   5.1589   1.6444 -1.644636 2.407380 
1 1 1   20    9    0 o   3.5255   2.1392   13.682   28.007   0.0000   0.0000   13.682   28.007   3.5255   2.1392   3.5255   2.1392 -0.000000 0.000000 
1 1 1   20    9    1 o   5.4440   1.0631   28.829   13.798   5.3266   18.943   55.395   20.139   3.7358   1.5482   7.1522   1.4574 -3.416405 2.126244 
1 1 1   20    9    2 o   4.8383   1.0884   19.970   11.807   10.639   14.443   38.764   20.499   3.7123   1.4099   5.9643   1.6584 -2.252033 2.176732 
1 1 1   20    9    3 o   7.0511   2.2083   54.825   34.622   54.825   34.622   0.0000   0.0000   7.0511   2.2083  ?   ?       ?      ? 
1 1 1   20    9    4 o   5.0978   1.4602   16.719   20.945   18.902   24.066   9.9000   42.529   4.7995   1.8207   5.3962   2.2834 -0.5966878 2.920444 
1 1 1   20    9    5 o   5.2413   2.1882   14.000   38.241   14.000   38.241   0.0000   0.0000   5.2413   2.1882  ?   ?       ?      ? 
1 1 1   20    9    6 o   3.6669   1.4888   7.9356   17.058   0.0000   0.0000   7.9356   17.058  ?   ?    3.6669   1.4888      ?      ? 
1 1 1   20    9    7 o   4.6933   1.2955   19.206   17.680   14.572   25.667   23.390   24.389   4.5012   1.8266   4.8853   1.8376 -0.3841596 2.590989 
1 1 1   20    9    8 o   6.8994   1.4757   46.461   25.627   94.197   37.761   5.7000   34.893   9.0232   2.1271   4.7756   2.0460 4.247628 2.951424 
1 1 1   20    9    9 o   5.2571   1.2576   27.674   16.135   52.509   26.487   13.021   20.346   6.4643   1.9137   4.0499   1.6323 2.414410 2.515256 
1 1 1   20    9   10 o   4.4914   1.3698   10.400   20.620   7.5152   24.491   17.422   38.214   4.0213   1.7183   4.9615   2.1338 -0.9402375 2.739637 
1 1 1   20    9   11 o   3.8390   1.2487  -5.1777   22.010   3.9364   27.388 -21.8000   36.987   3.9190   1.7421   3.7589   1.7896 0.1601512 2.497497 
1 1 1   20    9   12 o   4.9887   1.4177   32.226   20.628   33.246   24.062   29.400   40.066   5.0093   1.8361   4.9680   2.1606 0.4131842E-01 2.835391 
1 1 1   20    9   13 f   5.2619   2.2806   25.400   44.337   0.0000   0.0000   25.400   44.337  ?   ?    5.2619   2.2806      ?      ? 
1 1 1   20    9   14 o   5.0658   1.1825   33.222   14.285   43.703   20.690   23.675   19.747   5.7266   1.6903   4.4050   1.6541 1.321598 2.364973 
1 1 1   20    9   15 o   3.7996   1.1908   5.5844   17.356   2.6470   21.814   10.651   28.649   3.5009   1.5555   4.0982   1.8035 -0.5972984 2.381671 
1 1 1   20    9   16 o   4.9326   1.3403   28.115   18.582   58.190   31.321   11.781   23.083   6.0194   2.1078   3.8458   1.6562 2.173567 2.680660 
1 1 1   20   10    0 o   4.6770   2.4522   34.057   30.253   0.0000   0.0000   34.057   30.253   4.6770   2.4522   4.6770   2.4522 -0.000000 0.000000 
1 1 1   20   10    1 o   4.0923   1.2067   3.5499   17.437   17.351   21.167 -25.5917   30.757   4.5442   1.7114   3.6403   1.7017 0.9039316 2.413421 
1 1 1   20   10    2 o   3.8872   1.1010   7.3314   13.993   18.525   16.606 -20.0797   25.986   4.3799   1.5347   3.3945   1.5792 0.9853740 2.202094 
1 1 1   20   10    3 o   4.3405   1.6877   14.650   21.036   14.650   21.036   0.0000   0.0000   4.3405   1.6877  ?   ?       ?      ? 
1 1 1   20   10    4 o   5.4276   1.4435   26.237   17.540   23.267   19.405   39.500   41.006   4.7379   1.6591   6.1174   2.3626 -1.379444 2.886938 
1 1 1   20   10    5 o   6.6812   1.4916   48.302   21.809   80.600   37.799   32.184   26.702   7.9615   2.2656   5.4009   1.9407 2.560601 2.983150 
1 1 1   20   10    6 f   5.2612   1.2255   24.098   19.787 -36.8127   34.352   54.345   24.207   3.6023   1.7177   6.9201   1.7484 -3.317746 2.451009 
1 1 1   20   10    7 o   4.6512   1.2047   16.563   16.420  -6.3025   24.761   34.512   21.938   3.6921   1.6478   5.6103   1.7580 -1.918212 2.409486 
1 1 1   20   10    8 o   4.8052   1.4196   20.686   20.199   21.700   42.815   20.396   22.909   5.1210   2.2303   4.4894   1.7569 0.6315737 2.839207 
1 1 1   20   10    9 o   4.6815   1.3128   17.971   20.754 -27.0681   38.656   36.212   24.601   3.8815   1.8427   5.4814   1.8705 -1.599854 2.625665 
1 1 1   20   10   10 o   5.7491   1.3610   43.527   18.435   39.494   25.502   47.942   26.680   5.5088   1.9035   5.9894   1.9457 -0.4806209 2.721979 
1 1 1   20   10   11 o   5.6905   1.2635   49.691   18.328   15.300   36.369   61.399   21.220   4.4276   1.9849   6.9535   1.5638 -2.525953 2.526927 
1 1 1   20   10   12 f   5.0123   1.1944   29.794   14.316   33.812   19.500   25.099   21.083   5.2990   1.6569   4.7256   1.7207 0.5733471 2.388770 
1 1 1   20   10   13 o   4.8526   1.3799   28.798   20.548   33.991   29.608   23.974   28.538   5.0772   1.9943   4.6279   1.9076 0.4493051 2.759730 
1 1 1   20   10   14 o   4.5923   1.3729   21.693   20.027   26.200   38.544   20.026   23.440   4.8648   2.1175   4.3199   1.7482 0.5448914 2.745886 
1 1 1   20   10   15 o   4.8468   1.3243   32.265   18.133   29.846   24.302   35.303   27.237   4.7150   1.8194   4.9786   1.9248 -0.2636542 2.648573 
1 1 1   20   11    0 o   4.7568   1.7610   38.004   22.077   36.100   32.328   39.667   30.221   4.6422   2.5044   4.8714   2.4762 -0.000000 0.000000 
1 1 1   20   11    1 o   4.8622   1.2964   20.252   19.290  -8.9000   30.921   38.827   24.682   3.9503   1.7949   5.7741   1.8711 -1.823730 2.592850 
1 1 1   20   11    2 o   5.9442   2.1498   40.848   32.831   40.848   32.831   0.0000   0.0000   5.9442   2.1498  ?   ?       ?      ? 
1 1 1   20   11    3 o   5.4667   1.5085   25.729   23.542   14.100   29.990   44.400   38.002   4.7013   1.9482   6.2322   2.3036 -1.530897 3.016947 
1 1 1   20   11    4 o   6.6150   1.3315   54.661   20.077   70.419   23.851   16.339   37.194   8.0023   1.5462   5.2277   2.1682 2.774589 2.663081 
1 1 1   20   11    5 o   5.3599   1.6844   31.054   20.124   0.0000   0.0000   31.054   20.124  ?   ?    5.3599   1.6844      ?      ? 
1 1 1   20   11    6 o   5.8989   1.4030   40.836   19.378   38.197   25.421   44.496   29.938   5.7123   1.9014   6.0855   2.0635 -0.3732691 2.805928 
1 1 1   20   11    7 o   3.6267   1.6284  -0.9217   24.573   0.0000   0.0000  -0.9217   24.573  ?   ?    3.6267   1.6284      ?      ? 
1 1 1   20   11    8 o   3.8575   1.2357  -7.5698   21.129   6.3037   28.280 -25.0996   31.789   4.1848   1.8176   3.5303   1.6745 0.6545150 2.471364 
1 1 1   20   11    9 o   3.1330   1.4363  -6.6772   20.382   0.0000   0.0000  -6.6772   20.382  ?   ?    3.1330   1.4363      ?      ? 
1 1 1   20   11   10 o   4.1832   1.2906   13.394   20.836  -1.2000   33.548   22.558   26.584   3.9132   1.8114   4.4532   1.8389 -0.5400276 2.581249 
1 1 1   20   11   11 o   3.5639   1.5335   4.1982   19.752   4.1982   19.752   0.0000   0.0000   3.5639   1.5335  ?   ?       ?      ? 
1 1 1   20   11   12 o   7.4674   1.1998   35.249   17.348   8.4248   19.077  163.500   41.712   3.6355   1.5333   11.299   1.8458 -7.663888 2.399592 
1 1 1   20   11   13 o   5.0779   1.2136   32.023   15.929   51.081   22.870   14.066   22.199   6.1669   1.7648   3.9888   1.6664 2.178136 2.427272 
1 1 1   20   11   14 o   3.3828   1.1256  -7.7044   17.721 -16.7000   34.983  -4.5994   20.553   3.6245   1.7297   3.1412   1.4409 0.4832950 2.251256 
1 1 1   20   11   15 o   4.6597   1.3989   21.404   25.669 -25.6000   44.889   44.241   31.289   3.8802   1.8789   5.4392   2.0730 -1.558989 2.797758 
1 1 1   20   12    0 o   5.3849   1.7437   44.018   20.319   38.356   26.587   51.971   31.506   4.9551   2.3545   5.8147   2.5725 -0.000000 0.000000 
1 1 1   20   12    1 o   5.0806   1.2326   20.051   17.611  -7.4236   24.982   47.191   24.829   3.6804   1.6479   6.4809   1.8334 -2.800493 2.465127 
1 1 1   20   12    2 o   5.9523   1.6316   39.377   20.002   39.377   20.002   0.0000   0.0000   5.9523   1.6316  ?   ?       ?      ? 
1 1 1   20   12    3 f   3.3526   1.5432 -13.6749   23.849 -13.6749   23.849   0.0000   0.0000   3.3526   1.5432  ?   ?       ?      ? 
1 1 1   20   12    4 o   5.1163   1.2409   31.329   17.197   43.792   20.009  -3.9000   33.639   6.0760   1.6178   4.1565   1.8821 1.919526 2.481828 
1 1 1   20   12    5 o   5.7420   1.9642   43.773   27.129   0.0000   0.0000   43.773   27.129  ?   ?    5.7420   1.9642      ?      ? 
1 1 1   20   12    6 o   5.4093   1.3993   34.633   20.589   44.799   26.227   18.308   33.238   5.9932   1.9274   4.8254   2.0290 1.167749 2.798532 
1 1 1   20   12    7 o   4.3344   1.3757  -3.0331   25.475 -25.0000   34.874   22.100   37.303   3.6670   1.7436   5.0018   2.1285 -1.334846 2.751439 
1 1 1   20   12    8 f   4.4133   1.3091   18.681   20.641   30.629   24.265 -12.6000   39.262   4.8785   1.8333   3.9481   1.8693 0.9303787 2.618247 
1 1 1   20   12    9 o   4.5760   1.3961   19.876   19.220   20.000   48.518   19.853   20.932   4.8958   2.2337   4.2563   1.6753 0.6394930 2.792128 
1 1 1   20   12   10 o   3.6171   1.1174   2.2963   15.378   6.3138   20.805  -2.5416   22.831   3.7246   1.5874   3.5096   1.5731 0.2149899 2.234807 
1 1 1   20   12   11 o   5.2332   1.2015   32.175   16.732   57.860   23.551   5.9946   23.777   6.6853   1.7433   3.7811   1.6540 2.904225 2.403077 
1 1 1   20   12   12 f   4.7740   1.3402   24.800   19.651   8.4186   25.873   47.137   30.212   3.9034   1.7159   5.6445   2.0591 -1.741149 2.680359 
1 1 1   20   12   13 f   3.7272   1.6076   9.0676   21.816   0.0000   0.0000   9.0676   21.816  ?   ?    3.7272   1.6076      ?      ? 
1 1 1   20   12   14 o   4.5055   1.3129   23.976   19.119   16.979   25.801   32.497   28.472   4.1575   1.7697   4.8535   1.9399 -0.6959777 2.625809 
1 1 1   20   13    0 o   4.2025   1.6047   25.161   22.124  -3.2482   31.322   53.447   31.253   2.8892   1.9369   5.5158   2.5590 -0.000000 0.000000 
1 1 1   20   13    1 o   3.3832   1.1160 -12.8832   18.506  -5.1360   23.444 -25.6901   30.143   3.4268   1.5593   3.3397   1.5971 0.8709431E-01 2.232043 
1 1 1   20   13    2 o   5.3570   1.5017   24.777   20.210   15.117   22.739   61.100   44.094   4.2236   1.7173   6.4905   2.4639 -2.266891 3.003333 
1 1 1   20   13    3 o   3.7434   1.6833  -3.1803   26.370   0.0000   0.0000  -3.1803   26.370  ?   ?    3.7434   1.6833      ?      ? 
1 1 1   20   13    4 o   4.5510   1.3841   9.9172   23.043   22.245   33.175  -1.5749   32.031   4.9755   2.0544   4.1266   1.8554 0.8488851 2.768222 
1 1 1   20   13    5 o   6.4948   2.3912   61.223   40.876   0.0000   0.0000   61.223   40.876  ?   ?    6.4948   2.3912      ?      ? 
1 1 1   20   13    6 o   5.6051   1.5927   45.707   27.021   42.522   35.325   50.200   41.950   5.4746   2.1694   5.7357   2.3324 -0.2611599 3.185368 
1 1 1   20   13    7 o   3.9770   1.2204   11.505   18.187   4.3443   27.269   17.241   24.407   3.7941   1.7084   4.1599   1.7434 -0.3658319 2.440887 
1 1 1   20   13    8 f   5.4199   1.5875   33.936   28.088   33.368   38.262   34.600   41.362   5.3755   2.2114   5.4643   2.2781 -0.8889389E-01 3.174917 
1 1 1   20   13    9 o   5.1645   1.4917   28.635   23.475   32.580   40.419   26.626   28.837   5.3909   2.2501   4.9381   1.9591 0.4528356 2.983447 
1 1 1   20   13   10 o   5.2021   1.8412   36.372   23.947   0.0000   0.0000   36.372   23.947  ?   ?    5.2021   1.8412      ?      ? 
1 1 1   20   13   11 o   6.7473   1.3325   65.723   19.390   49.274   30.766   76.561   24.974   5.7614   2.0815   7.7333   1.6640 -1.971959 2.664920 
1 1 1   20   13   12 o   4.9636   1.2601   33.615   16.935   18.189   27.438   43.107   21.524   4.2906   1.8256   5.6366   1.7372 -1.346028 2.520100 
1 1 1   20   13   13 o   6.6638   1.4463   61.762   21.448  103.300   35.793   38.490   26.791   8.1825   2.1567   5.1451   1.9277 3.037472 2.892638 
1 1 1   20   14    0 o   4.6889   1.7144   37.586   19.954   31.287   24.776   49.215   33.665   4.2205   2.2175   5.1572   2.6153 -0.000000 0.000000 
1 1 1   20   14    1 o   4.5022   1.3606   12.653   21.159   30.612   34.785   2.1060   26.657   5.1557   2.1133   3.8488   1.7143 1.306911 2.721178 
1 1 1   20   14    2 f   3.0099   0.9621  -7.9693   13.254   5.9301   17.358 -27.4059   20.527   3.4253   1.4546   2.5944   1.2596 0.8309569 1.924217 
1 1 1   20   14    3 o   3.5448   1.5977  -0.3368   23.919   0.0000   0.0000  -0.3368   23.919  ?   ?    3.5448   1.5977      ?      ? 
1 1 1   20   14    4 o   4.5576   1.3204   20.584   17.356   12.758   20.328   41.636   33.339   3.8242   1.5959   5.2910   2.1041 -1.466800 2.640875 
1 1 1   20   14    5 f   4.1484   1.2625   13.851   19.458 -14.5676   38.296   23.740   22.592   3.8370   1.8252   4.4598   1.7449 -0.6227674 2.525081 
1 1 1   20   14    6 o   3.5804   1.1236  -0.1051   15.984   4.7681   23.893  -4.0526   21.504   3.8175   1.6643   3.3433   1.5102 0.4741936 2.247297 
1 1 1   20   14    7 o   6.8582   1.6084   66.339   27.675   38.781   41.002   89.400   37.508   5.6607   2.3044   8.0558   2.2445 -2.395124 3.216777 
1 1 1   20   14    8 o   7.7417   1.2461   78.685   19.074   89.147   24.436   62.370   30.514   8.8062   1.3874   6.6772   2.0702 2.129061 2.492157 
1 1 1   20   14    9 o   4.3813   1.4421   5.6531   30.775  -6.4000   48.671   13.682   39.723   4.2951   2.0471   4.4675   2.0316 -0.1723657 2.884151 
1 1 1   20   14   10 o   4.4895   1.2995   18.944   18.486   7.3234   23.720   36.922   29.503   3.7871   1.6544   5.1919   2.0043 -1.404874 2.598922 
1 1 1   20   14   11 o   4.5916   1.2633   25.589   17.314   13.080   24.422   38.230   24.550   3.9771   1.7080   5.2060   1.8619 -1.228919 2.526664 
1 1 1   20   14   12 o   5.4112   1.1656   32.403   15.503   8.6876   19.718   70.798   25.088   3.5875   1.5375   7.2349   1.7524 -3.647441 2.331278 
1 1 1   20   15    0 o   7.5194   1.6876   74.604   21.707  112.400   38.289   56.702   26.351   9.0045   2.4593   6.0343   2.3117 -0.000000 0.000000 
1 1 1   20   15    1 o   3.4122   1.6619 -39.9000   36.497 -39.9000   36.497   0.0000   0.0000   3.4122   1.6619  ?   ?       ?      ? 
1 1 1   20   15    2 o   3.9837   1.2616   3.6058   19.641 -15.3000   39.075   9.9969   22.719   4.0215   1.8920   3.9459   1.6693 0.7564855E-01 2.523145 
1 1 1   20   15    3 o   4.4977   1.1261   19.559   14.874  -5.8026   22.809   38.321   19.619   3.3878   1.5402   5.6076   1.6433 -2.219798 2.252248 
1 1 1   20   15    4 o   5.3005   1.2970   29.972   19.299   1.1456   27.798   56.796   26.815   3.9386   1.7527   6.6624   1.9123 -2.723755 2.593994 
1 1 1   20   15    5 o   4.1950   1.3042   7.5296   18.733   6.5165   21.577   10.630   37.748   3.7582   1.6095   4.6318   2.0527 -0.8736556 2.608435 
1 1 1   20   15    6 o   4.8018   2.2205   7.9000   50.225   0.0000   0.0000   7.9000   50.225  ?   ?    4.8018   2.2205      ?      ? 
1 1 1   20   15    7 o   6.3291   1.3070   59.862   22.845   4.5000   36.317   96.114   29.388   4.1558   1.9097   8.5024   1.7851 -4.346651 2.614051 
1 1 1   20   15    8 o   5.1591   1.4704   34.679   22.754   48.400   37.057   26.374   28.829   5.6172   2.2232   4.7011   1.9251 0.9160690 2.940875 
1 1 1   20   15    9 o   5.7638   1.2514   52.313   22.277 -48.4000   50.649   76.469   24.805   3.8094   1.8762   7.7182   1.6565 -3.908803 2.502786 
1 1 1   20   15   10 f   5.0833   1.5012   36.748   25.075   24.628   32.346   55.000   39.693   4.5517   1.9604   5.6148   2.2740 -1.063124 3.002390 
1 1 1   20   15   11 o   4.1606   1.7247   17.269   23.516   0.0000   0.0000   17.269   23.516  ?   ?    4.1606   1.7247      ?      ? 
1 1 1   20   16    1 o   5.2701   1.5239   30.448   25.526   51.971   39.683   15.257   33.338   5.9877   2.3209   4.5525   1.9754 1.435237 3.047734 
1 1 1   20   16    2 o   6.0561   1.5599   48.533   23.848   75.988   40.241   33.672   29.607   6.9561   2.3918   5.1561   2.0030 1.799991 3.119732 
1 1 1   20   16    3 o   4.3544   1.3063   13.744   18.526   32.580   33.037   5.1035   22.375   5.0563   2.0645   3.6524   1.6009 1.403887 2.612513 
1 1 1   20   16    4 o   6.1703   1.6324   62.416   26.902   52.900   35.356   75.500   41.458   5.7773   2.2032   6.5633   2.4094 -0.7860270 3.264810 
1 1 1   20   16    5 o   5.8582   1.5969   44.772   24.037   27.403   28.018   93.200   46.783   4.6888   1.9064   7.0276   2.5625 -2.338759 3.193860 
1 1 1   20   16    6 o   6.0543   1.4658   54.245   20.188   55.482   22.264   48.526   47.873   6.5264   1.6917   5.5821   2.3942 0.9443879 2.931534 
1 1 1   20   16    8 o   5.6527   1.3418   42.856   17.062   61.761   29.948   33.771   20.760   6.3165   2.0619   4.9889   1.7178 1.327584 2.683696 
1 1 1   20   16    9 o   5.9130   1.3499   45.762   17.615   74.183   30.800   31.949   21.473   6.9691   2.0637   4.8568   1.7409 2.112323 2.699901 
1 1 1   20   17    0 f   3.8561   1.7022   19.670   28.107   44.400   40.438  -3.4450   39.095   4.6102   2.6764   3.1020   2.1041 -0.000000 0.000000 
1 1 1   20   17    1 o   4.4551   2.0381   9.2000   40.741   9.2000   40.741   0.0000   0.0000   4.4551   2.0381  ?   ?       ?      ? 
1 1 1   20   17    2 o   5.8225   2.2695   53.250   38.109   53.250   38.109   0.0000   0.0000   5.8225   2.2695  ?   ?       ?      ? 
1 1 1   20   17    3 o   4.8205   1.3664   23.547   25.184   51.800   29.124 -60.2000   50.142   5.9572   2.0352   3.6837   1.8240 2.273507 2.732896 
1 1 1   20   17    4 o   5.9529   1.4894   56.629   23.926   67.600   28.953   33.000   42.490   6.8425   1.9938   5.0633   2.2130 1.779137 2.978706 
1 1 1   20   17    5 f   5.0915   1.4321   36.760   20.956   38.737   23.865   30.100   43.798   5.2590   1.8400   4.9240   2.1949 0.3350143 2.864139 
1 1 1   20   17    6 o   6.2060   1.3618   58.628   19.057   49.840   30.927   64.008   24.197   5.5991   2.0764   6.8128   1.7625 -1.213696 2.723578 
1 1 1   20   17    7 o   6.2293   1.3911   56.109   19.119   68.358   30.258   47.966   24.668   6.6870   2.0596   5.7716   1.8706 0.9154778 2.782294 
1 1 1   20   18    0 o   4.0285   2.4135   32.777   34.755   0.0000   0.0000   32.777   34.755   4.0285   2.4135   4.0285   2.4135 -0.000000 0.000000 
1 1 1   20   18    1 o   6.3317   1.1590   62.401   17.312   78.058   20.476   23.160   32.418   8.1664   1.2537   4.4971   1.9496 3.669279 2.317937 
1 1 1   20   18    2 o   4.9846   1.4308   36.829   22.798   43.228   27.573   23.000   40.534   5.3525   1.9649   4.6168   2.0805 0.7356448 2.861681 
1 1 1   20   18    3 o   5.4613   1.3901   37.664   18.706   22.254   22.560   71.566   33.462   4.3072   1.7249   6.6154   2.1805 -2.308228 2.780237 
1 1 1   20   18    4 o   7.1145   1.5970   83.414   25.063   83.059   29.232   84.400   48.698   7.6925   1.9090   6.5366   2.5606 1.155936 3.193948 
1 1 1   21    0    1 o   10.475   2.5598  135.700   46.455  135.700   46.455   0.0000   0.0000   10.475   2.5598   10.475   2.5598 -0.000000 0.000000 
1 1 1   21    0    2 o   8.9070   1.4229  127.490   24.082   27.900   39.253  187.599   30.496   4.4043   2.6001   13.410   1.1569 -0.000000 0.000000 
1 1 1   21    0    3 o   3.2254   2.0882   2.9000   31.779   2.9000   31.779   0.0000   0.0000   3.2254   2.0882   3.2254   2.0882 -0.000000 0.000000 
1 1 1   21    0    4 o   5.7208   1.9568   54.463   25.945   53.600   41.360   55.022   33.315   5.5828   2.8836   5.8589   2.6458 -0.000000 0.000000 
1 1 1   21    0    5 o   7.1045   1.5402   63.835   20.411   39.519   26.453   99.611   32.087   5.0114   2.3522   9.1976   1.9889 -0.000000 0.000000 
1 1 1   21    0    6 o   4.0414   1.6989   17.582   21.711   31.500   41.073   12.185   25.576   4.7011   2.7111   3.3817   2.0481 -0.000000 0.000000 
1 1 1   21    0    7 o   3.9316   1.6086   20.810   19.897   21.200   33.688   20.602   24.657   4.0691   2.4056   3.7942   2.1362 -0.000000 0.000000 
1 1 1   21    0    9 f   3.5832   1.6316   5.6296   27.397   16.000   37.106  -6.8000   40.623   3.8489   2.3931   3.3176   2.2183 -0.000000 0.000000 
1 1 1   21    0   10 o   3.0564   1.3458   1.4843   19.071 -35.1000   32.928   19.948   23.393   2.4254   1.7098   3.6874   2.0789 -0.000000 0.000000 
1 1 1   21    0   11 o   3.9696   1.7019   25.807   24.965   26.600   33.373   24.800   37.617   3.9754   2.3734   3.9639   2.4397 -0.000000 0.000000 
1 1 1   21    0   12 o   3.9926   1.7781   19.133   29.171   8.8000   37.302   35.400   46.804   3.4742   2.2541   4.5110   2.7504 -0.000000 0.000000 
1 1 1   21    0   13 o   3.0011   1.3854   2.9983   21.950 -26.3000   36.737   19.264   27.372   2.5679   1.8094   3.4344   2.0984 -0.000000 0.000000 
1 1 1   21    0   14 o   7.6602   2.1088  100.985   33.094   78.153   51.831  116.700   43.001   6.2347   3.2259   9.0857   2.7170 -0.000000 0.000000 
1 1 1   21    0   15 o   3.9064   2.4724   26.100   41.528   0.0000   0.0000   26.100   41.528   3.9064   2.4724   3.9064   2.4724 -0.000000 0.000000 
1 1 1   21    0   16 o   4.4260   1.8172   39.936   26.799   30.612   45.729   44.813   33.073   4.1097   2.5983   4.7424   2.5412 -0.000000 0.000000 
1 1 1   21    0   17 o   3.0284   1.4165   2.9192   23.602   17.483   27.694 -35.7299   45.115   3.3400   2.0726   2.7168   1.9314 -0.000000 0.000000 
1 1 1   21    1    1 o   10.743   0.8472  117.463   17.967  144.110   28.137   99.116   23.347   11.745   1.1978   9.7402   1.1985 2.004805 1.694418 
1 1 1   21    1    2 o   11.956   0.9347  116.939   18.448  222.845   44.179   94.571   20.303   14.368   1.5374   9.5448   1.0636 4.822730 1.869475 
1 1 1   21    1    3 o   9.0974   1.3030   89.651   21.709  114.178   38.740   78.422   26.212   9.8436   2.0350   8.3513   1.6278 1.492267 2.605977 
1 1 1   21    1    4 f   9.0247   1.3300  107.613   23.056  137.704   28.686   52.700   38.752   11.398   1.2584   6.6513   2.3435 4.746754 2.659955 
1 1 1   21    1    5 o   4.3528   1.3081   4.9413   19.372   0.4841   24.611   12.200   31.407   3.9176   1.6986   4.7881   1.9897 -0.8704994 2.616117 
1 1 1   21    1    6 f   4.8621   1.8210   20.204   23.903   0.0000   0.0000   20.204   23.903  ?   ?    4.8621   1.8210      ?      ? 
1 1 1   21    1    7 o   4.2459   1.7405   8.6249   23.597   0.0000   0.0000   8.6249   23.597  ?   ?    4.2459   1.7405      ?      ? 
1 1 1   21    1    8 o   4.8489   1.3204   21.036   18.146   24.758   24.400   16.430   27.143   5.0007   1.8464   4.6971   1.8881 0.3036456 2.640843 
1 1 1   21    1    9 o   3.8503   1.1471   4.1738   15.595 -10.4544   24.876   13.646   20.017   3.5220   1.6040   4.1786   1.6403 -0.6565897 2.294208 
1 1 1   21    1   10 o   5.4165   1.4368   28.190   22.005  -0.4000   40.205   40.418   26.293   4.8255   2.1295   6.0075   1.9296 -1.182045 2.873670 
1 1 1   21    1   11 o   4.5243   1.2494   10.447   19.223 -22.3448   26.833   45.024   27.554   3.2028   1.5247   5.8458   1.9796 -2.643006 2.498744 
1 1 1   21    1   12 o   3.4489   1.1023  -3.9711   16.128  -5.4337   24.528  -2.8570   21.407   3.5125   1.5970   3.3852   1.5199 0.1273210 2.204664 
1 1 1   21    1   13 o   3.6023   1.1204   0.8978   16.631 -18.1478   23.802   19.066   23.247   2.9905   1.4271   4.2141   1.7275 -1.223549 2.240725 
1 1 1   21    1   14 o   5.1961   1.2801   33.000   17.081   41.614   21.517   18.321   28.088   5.8099   1.7259   4.5823   1.8910 1.227532 2.560224 
1 1 1   21    1   15 o   4.7272   1.3856   27.235   21.322   23.789   28.476   31.632   32.167   4.5485   1.8927   4.9060   2.0241 -0.3575506 2.771144 
1 1 1   21    1   16 o   4.9002   1.2727   28.666   18.152   6.2839   25.992   49.974   25.361   3.8365   1.7016   5.9639   1.8929 -2.127398 2.545322 
1 1 1   21    1   17 o   5.1090   1.4261   39.559   22.330   46.668   25.010   11.615   49.587   5.6619   1.8860   4.5561   2.1396 1.105789 2.852199 
1 1 1   21    2    0 o   6.0385   1.9255   58.253   25.201   53.100   37.980   62.306   33.684   5.6653   2.7963   6.4117   2.6477 -0.000000 0.000000 
1 1 1   21    2    1 o   7.3528   1.1338   75.104   20.421  114.479   24.500 -14.5000   36.960   10.460   1.1711   4.2451   1.9418 6.215245 2.267570 
1 1 1   21    2    2 o   8.6871   1.1277   83.687   18.982   79.889   28.481   86.722   25.461   8.3728   1.7568   9.0013   1.4143 -0.6284828 2.255325 
1 1 1   21    2    3 o   9.0204   1.1268   67.355   17.603   42.985   19.910  154.633   37.678   6.1532   1.6021   11.888   1.5848 -5.734289 2.253508 
1 1 1   21    2    4 o   7.5626   1.0837   60.510   16.002   84.844   25.225   44.124   20.699   8.8930   1.4182   6.2322   1.6389 2.660805 2.167329 
1 1 1   21    2    5 o   5.5106   1.2544   31.693   16.116   43.345   23.367   21.120   22.258   6.2347   1.7838   4.7864   1.7642 1.448283 2.508787 
1 1 1   21    2    6 o   5.2713   1.9294   25.462   26.556   0.0000   0.0000   25.462   26.556  ?   ?    5.2713   1.9294      ?      ? 
1 1 1   21    2    7 o   4.3843   1.2343   12.737   16.194   10.512   24.522   14.457   21.565   4.3755   1.7817   4.3931   1.7087 -0.1759434E-01 2.468618 
1 1 1   21    2    8 o   3.8494   1.2090  -6.5536   15.331   15.800   33.150 -12.6350   17.291   4.9140   2.0433   2.7848   1.2931 2.129180 2.418067 
1 1 1   21    2    9 o   3.8016   1.2329 -13.7272   20.811 -17.2000   33.428 -11.5295   26.593   3.9627   1.8251   3.6405   1.6582 0.3221507 2.465835 
1 1 1   21    2   10 f   4.2713   1.7842   8.7808   25.442   0.0000   0.0000   8.7808   25.442  ?   ?    4.2713   1.7842      ?      ? 
1 1 1   21    2   11 o   4.2795   1.2579   13.828   16.810   13.176   20.289   15.257   30.020   4.0228   1.6270   4.5362   1.9189 -0.5134516 2.515835 
1 1 1   21    2   12 o   4.4512   1.2195   20.027   16.586   1.4229   27.108   31.158   20.968   3.8567   1.7225   5.0456   1.7268 -1.188896 2.439018 
1 1 1   21    2   13 f   4.9845   1.3638   32.658   17.947   28.348   39.622   33.771   20.130   4.8993   2.1393   5.0698   1.6922 -0.1704793 2.727671 
1 1 1   21    2   14 f   5.0434   1.0761   27.708   14.737  -4.1621   22.127   53.118   19.757   3.3923   1.5321   6.6946   1.5114 -3.302236 2.152161 
1 1 1   21    2   15 o   5.9245   1.4391   56.248   21.997   33.100   44.062   63.932   25.387   5.0343   2.2250   6.8147   1.8258 -1.780422 2.878249 
1 1 1   21    2   16 o   3.7891   1.2796 -16.3781   26.393 -10.9000   42.164 -19.9076   33.844   4.0428   1.9208   3.5353   1.6911 0.5074868 2.559115 
1 1 1   21    2   17 o   4.6776   1.4181   26.370   23.903   32.763   29.206   13.400   41.598   4.8890   1.9609   4.4661   2.0491 0.4228702 2.836224 
1 1 1   21    3    0 o   6.9339   1.5264   51.440   19.233   28.334   22.595  112.210   36.644   4.2154   2.1415   9.6524   2.1755 -0.000000 0.000000 
1 1 1   21    3    1 o   8.3565   1.2527   75.640   26.775 -11.2000   37.420  166.740   38.327   4.3305   1.9703   12.383   1.5476 -8.051994 2.505459 
1 1 1   21    3    2 o   7.7085   1.0894   65.901   16.133   72.630   24.322   60.615   21.558   8.0520   1.5667   7.3651   1.5141 0.6868696 2.178795 
1 1 1   21    3    3 o   4.6920   1.2256   21.259   14.892   21.040   24.445   21.389   18.779   4.7908   1.8307   4.5932   1.6299 0.1975293 2.451186 
1 1 1   21    3    4 o   4.4494   1.3147   10.567   16.907   7.2000   36.603   11.481   19.063   4.8656   2.0903   4.0332   1.5951 0.8323855 2.629433 
1 1 1   21    3    5 o   5.8161   1.3670   19.465   18.911  -0.0037   22.240   70.300   35.937   3.7684   1.6243   7.8639   2.1991 -4.095519 2.733905 
1 1 1   21    3    6 f   5.4044   2.1639   19.700   35.499   0.0000   0.0000   19.700   35.499  ?   ?    5.4044   2.1639      ?      ? 
1 1 1   21    3    7 o   6.7962   1.3990   31.998   17.559  100.000   41.401   17.084   19.389   9.1947   2.2660   4.3978   1.6415 4.796902 2.798031 
1 1 1   21    3    8 o   5.2174   1.4409   19.192   19.720   48.624   38.718   8.8831   22.915   6.3617   2.3295   4.0730   1.6966 2.288782 2.881819 
1 1 1   21    3    9 f   3.0176   1.3801 -10.6839   18.661   0.0000   0.0000 -10.6839   18.661  ?   ?    3.0176   1.3801      ?      ? 
1 1 1   21    3   10 f   4.6615   1.2797   14.347   20.037   39.541   25.929 -23.0000   31.569   5.7349   1.9205   3.5881   1.6919 2.146809 2.559452 
1 1 1   21    3   11 o   3.1411   0.9918  -2.9278   12.558  -2.3708   16.433  -3.7096   19.470   3.0404   1.3505   3.2418   1.4529 -0.2013829 1.983657 
1 1 1   21    3   12 f   4.1728   1.1913   15.817   16.313   26.042   20.034  -4.3041   28.103   4.6569   1.6801   3.6886   1.6894 0.9682400 2.382636 
1 1 1   21    3   13 o   5.2380   1.3124   34.421   17.000   28.280   22.032   43.457   26.726   4.8098   1.7578   5.6662   1.9492 -0.8563938 2.624715 
1 1 1   21    3   14 f   7.3038   1.1982   59.183   18.571  109.945   30.345   28.785   23.482   9.6796   1.5675   4.9281   1.8127 4.751459 2.396406 
1 1 1   21    3   15 o   3.7911   1.1740   8.3479   16.433   7.0517   27.974   9.0309   20.306   3.9237   1.7512   3.6586   1.5640 0.2651162 2.347931 
1 1 1   21    3   16 o   6.5811   1.5424   63.174   22.396   90.395   39.920   50.671   27.054   7.2824   2.3807   5.8798   1.9617 1.402602 3.084847 
1 1 1   21    4    0 f   8.0246   1.6730   92.974   26.172   50.500   38.944  127.959   35.343   5.4446   2.8013   10.605   1.8299 -0.000000 0.000000 
1 1 1   21    4    1 o   6.3433   1.2265   45.915   15.457   45.470   18.973   46.793   26.653   6.3590   1.5137   6.3276   1.9303 0.3142023E-01 2.452978 
1 1 1   21    4    2 o   6.3823   1.1849   43.283   15.086   32.538   18.901   62.141   25.040   5.3952   1.6210   7.3693   1.7287 -1.974125 2.369823 
1 1 1   21    4    3 f   6.2681   1.2593   44.515   16.465   45.176   21.939   43.663   24.914   6.3300   1.6979   6.2062   1.8602 0.1237988 2.518584 
1 1 1   21    4    4 o   4.8705   1.1058   18.124   14.811   45.436   21.039  -8.7098   20.854   6.4311   1.6328   3.3100   1.4918 3.121158 2.211689 
1 1 1   21    4    5 o   3.6489   1.5467   2.0721   19.565   2.0721   19.565   0.0000   0.0000   3.6489   1.5467  ?   ?       ?      ? 
1 1 1   21    4    6 o   4.7857   1.2689   19.161   16.915   8.1887   25.307   28.021   22.742   4.3252   1.7907   5.2462   1.7984 -0.9210811 2.537894 
1 1 1   21    4    7 o   4.2898   1.2760   7.6911   17.334   13.700   31.298   5.0323   20.819   4.7792   1.9861   3.8004   1.6023 0.9787350 2.551903 
1 1 1   21    4    8 o   4.7066   1.2146   20.499   16.474  -3.5221   26.980   34.779   20.802   3.8811   1.7269   5.5321   1.7083 -1.650930 2.429150 
1 1 1   21    4    9 o   6.4630   1.3042   46.905   17.132   47.561   20.987   45.597   29.661   6.5448   1.6136   6.3812   2.0494 0.1636252 2.608405 
1 1 1   21    4   10 o   3.1721   1.4694 -10.4242   22.128 -10.4242   22.128   0.0000   0.0000   3.1721   1.4694  ?   ?       ?      ? 
1 1 1   21    4   11 o   4.7581   1.3132   18.805   19.847  -5.4354   29.441   38.996   26.871   3.8686   1.7553   5.6477   1.9538 -1.779047 2.626484 
1 1 1   21    4   12 o   4.1925   1.2598   14.642   18.994   24.703   25.474   2.0460   28.504   4.5668   1.8315   3.8182   1.7304 0.7486331 2.519617 
1 1 1   21    4   13 o   4.1738   1.1522   14.529   15.733   28.486   18.915 -16.7990   28.339   4.9000   1.6403   3.4476   1.6186 1.452418 2.304417 
1 1 1   21    4   14 o   3.2934   1.0952 -15.5274   17.592  -5.0199   29.054 -21.6091   22.104   3.7340   1.7130   2.8527   1.3651 0.8813097 2.190388 
1 1 1   21    4   15 o   4.0851   1.2789   9.0596   20.994 -22.8000   41.504   20.015   24.338   3.8388   1.8458   4.3315   1.7707 -0.4927275 2.557767 
1 1 1   21    4   16 o   6.2880   1.3705   63.877   20.157   70.861   22.949   40.300   42.165   7.4182   1.5943   5.1577   2.2298 2.260503 2.741086 
1 1 1   21    5    0 o   6.0167   1.4507   58.502   19.993   15.000   36.926   76.542   23.780   3.8575   2.3936   8.1759   1.6397 -0.000000 0.000000 
1 1 1   21    5    1 o   6.7513   1.1367   45.192   15.117   28.007   18.681   77.800   25.732   5.1016   1.6252   8.4010   1.5897 -3.299431 2.273414 
1 1 1   21    5    2 o   6.0573   1.4305   40.078   20.170   43.829   25.184   33.368   33.684   6.2714   1.8681   5.8432   2.1670 0.4281845 2.861074 
1 1 1   21    5    3 o   5.7672   1.4173   34.951   19.849   10.200   40.299   42.879   22.808   5.2792   2.2277   6.2552   1.7528 -0.9760218 2.834651 
1 1 1   21    5    4 o   6.9152   1.3677   44.858   19.856   25.066   24.395   83.700   34.175   5.1622   1.8550   8.6681   2.0103 -3.505895 2.735420 
1 1 1   21    5    5 o   6.1765   1.2640   41.853   16.495   41.277   23.989   42.368   22.719   6.1412   1.8219   6.2118   1.7525 -0.7061005E-01 2.527971 
1 1 1   21    5    6 o   3.9176   1.6756   3.0150   23.330   3.0150   23.330   0.0000   0.0000   3.9176   1.6756  ?   ?       ?      ? 
1 1 1   21    5    7 o   3.7298   1.0461   5.4316   12.987   21.413   17.850 -12.5419   18.930   4.5266   1.5909   2.9331   1.3588 1.593567 2.092199 
1 1 1   21    5    8 o   5.3870   1.2542   31.067   15.598   31.469   20.829   30.552   23.536   5.3904   1.7160   5.3835   1.8296 0.6976604E-02 2.508393 
1 1 1   21    5    9 o   4.2172   1.2526   9.3365   16.689   9.3508   30.689   9.3304   19.886   4.5240   1.9280   3.9104   1.5998 0.6136606 2.505299 
1 1 1   21    5   10 f   4.6240   1.3463   4.2587   19.571   49.018   36.173 -14.2656   23.271   6.0690   2.2466   3.1790   1.4841 2.889987 2.692588 
1 1 1   21    5   11 o   4.4632   1.2556   18.629   18.599 -36.7000   41.917   32.193   20.754   3.7928   1.8315   5.1335   1.7182 -1.340750 2.511284 
1 1 1   21    5   12 o   4.1303   1.1388   19.363   13.592   17.800   19.404   20.870   19.046   4.0465   1.6065   4.2140   1.6146 -0.1675043 2.277686 
1 1 1   21    5   13 o   5.2737   1.3749   33.002   19.075   29.331   25.809   37.421   28.317   5.0478   1.8919   5.4996   1.9954 -0.4518018 2.749752 
1 1 1   21    5   14 o   5.0892   1.4812   34.681   24.406   29.627   36.749   38.668   32.645   4.9322   2.1061   5.2462   2.0834 -0.3140011 2.962455 
1 1 1   21    5   15 o   3.6806   1.1613   3.8336   16.740   5.0902   20.562   1.3640   28.827   3.5337   1.5421   3.8275   1.7368 -0.2937315 2.322622 
1 1 1   21    5   16 o   6.0023   1.5675   44.995   19.515  102.564   48.835   34.055   21.289   7.0361   2.6092   4.9684   1.7379 2.067647 3.135022 
1 1 1   21    6    0 o   2.8480   1.3040   0.5413   15.082  -1.9344   17.473   7.7759   29.869   2.3168   1.5173   3.3792   2.1212 -0.000000 0.000000 
1 1 1   21    6    1 f   4.1736   1.9134 -20.2000   36.172 -20.2000   36.172   0.0000   0.0000   4.1736   1.9134  ?   ?       ?      ? 
1 1 1   21    6    2 o   5.1331   1.3834   1.6357   22.625 -31.7928   29.289   51.100   35.628   3.4001   1.6112   6.8661   2.2493 -3.465968 2.766818 
1 1 1   21    6    4 o   4.9480   1.9809   16.635   29.745   0.0000   0.0000   16.635   29.745  ?   ?    4.9480   1.9809      ?      ? 
1 1 1   21    6    5 o   3.9460   1.1272   9.8019   13.444   4.2772   23.087   12.637   16.538   3.9515   1.6778   3.9404   1.5058 0.1112175E-01 2.254447 
1 1 1   21    6    6 o   3.6267   1.2184 -22.4328   19.435 -25.2724   22.168 -13.0000   40.403   2.8713   1.3721   4.3821   2.0139 -1.510745 2.436871 
1 1 1   21    6    7 o   5.7949   1.0716   38.468   13.892   14.768   20.910   57.192   18.586   4.3238   1.6823   7.2660   1.3279 -2.942215 2.143253 
1 1 1   21    6    8 f   7.2825   1.3991   55.697   21.552   32.164   27.410   93.800   34.879   5.5495   1.9692   9.0155   1.9878 -3.465954 2.798113 
1 1 1   21    6    9 o   5.0069   1.0373   29.318   12.244   45.714   17.198   12.467   17.435   6.2189   1.4146   3.7949   1.5176 2.423937 2.074651 
1 1 1   21    6   10 o   5.2866   1.1953   33.965   14.551   39.484   18.003   23.564   24.713   5.7992   1.5300   4.7740   1.8368 1.025212 2.390574 
1 1 1   21    6   11 o   6.1510   1.4971   29.800   19.048  119.395   45.973   11.234   20.928   8.4715   2.5242   3.8306   1.6103 4.640907 2.994100 
1 1 1   21    6   12 o   4.3088   1.1809   17.541   15.390   3.7445   22.374   29.930   21.202   3.6630   1.6033   4.9545   1.7343 -1.291439 2.361856 
1 1 1   21    6   13 o   5.0532   1.8138   31.033   23.316   0.0000   0.0000   31.033   23.316  ?   ?    5.0532   1.8138      ?      ? 
1 1 1   21    6   14 o   3.7259   1.7022   0.2306   28.293   0.2306   28.293   0.0000   0.0000   3.7259   1.7022  ?   ?       ?      ? 
1 1 1   21    6   15 o   5.9126   1.1986   45.111   16.920   75.284   24.688   18.387   23.234   7.6281   1.6649   4.1971   1.7246 3.431000 2.397106 
1 1 1   21    6   16 o   3.7980   1.1594   6.8687   17.390   22.716   22.684 -15.7201   27.083   4.3590   1.7350   3.2371   1.5384 1.121950 2.318767 
1 1 1   21    7    0 o   2.8392   1.7822   5.1123   21.089   0.0000   0.0000   5.1123   21.089   2.8392   1.7822   2.8392   1.7822 -0.000000 0.000000 
1 1 1   21    7    1 o   4.0160   1.1979   3.1301   16.910   13.613   20.698 -17.9142   29.325   4.3052   1.6741   3.7267   1.7138 0.5784664 2.395770 
1 1 1   21    7    2 o   4.5524   1.1258   13.132   13.788  -2.7930   17.707   37.656   21.973   3.2446   1.4231   5.8603   1.7448 -2.615747 2.251597 
1 1 1   21    7    3 o   4.5254   1.3861   5.1056   20.641   6.9223   23.752  -0.5000   41.721   4.1284   1.7242   4.9223   2.1708 -0.7938442 2.772237 
1 1 1   21    7    4 o   4.1390   1.2176   8.7204   16.651   15.807   20.201  -6.2995   29.408   4.3088   1.6599   3.9692   1.7818 0.3395813 2.435173 
1 1 1   21    7    6 o   4.2089   1.2718  -3.2367   17.841   23.200   32.818 -14.3272   21.256   5.2895   2.0926   3.1282   1.4459 2.161259 2.543564 
1 1 1   21    7    7 o   4.3261   1.2829   7.3531   18.435   6.1383   23.950   9.1193   28.879   4.1107   1.7251   4.5415   1.8993 -0.4308181 2.565785 
1 1 1   21    7    8 o   5.6625   1.5651   40.041   24.401   38.300   46.791   40.692   28.598   5.6815   2.3991   5.6434   2.0105 0.3815174E-01 3.130171 
1 1 1   21    7    9 o   6.1233   1.4571   48.954   22.148   29.700   36.713   59.971   27.771   5.3493   2.1794   6.8973   1.9347 -1.548047 2.914237 
1 1 1   21    7   10 f   4.8529   1.3416  -6.6946   21.412   73.300   38.032 -43.8188   25.909   6.9905   2.3256   2.7153   1.3382 4.275281 2.683127 
1 1 1   21    7   11 o   4.0155   1.2675   8.4763   20.708   9.7981   30.046   7.2806   28.579   4.0818   1.8189   3.9492   1.7658 0.1325450 2.535031 
1 1 1   21    7   12 o   3.5165   1.0852   1.0763   14.428   8.1234   21.511  -4.6870   19.453   3.8475   1.6258   3.1854   1.4378 0.6620977 2.170382 
1 1 1   21    7   13 f   5.5260   1.2067   27.114   19.454 -17.8364   26.099   83.307   29.181   3.1858   1.5129   7.8662   1.8804 -4.680403 2.413438 
1 1 1   21    7   14 o   4.9017   1.2262   29.382   18.230  -7.4896   30.209   50.500   22.862   3.6563   1.7016   6.1471   1.7661 -2.490796 2.452439 
1 1 1   21    7   15 o   3.1995   1.1054 -21.7605   17.572  -8.2681   38.273 -25.3642   19.780   3.8814   1.8400   2.5177   1.2256 1.363637 2.210792 
1 1 1   21    8    1 o   4.3802   1.2409  -0.1065   19.751   35.139   27.362 -38.4453   28.538   5.6371   1.9703   3.1233   1.5089 2.513733 2.481753 
1 1 1   21    8    2 o   6.9978   2.3865   61.300   40.045   61.300   40.045   0.0000   0.0000   6.9978   2.3865  ?   ?       ?      ? 
1 1 1   21    8    3 o   5.2354   1.3842   26.163   16.989   23.409   19.242   35.900   36.181   4.7019   1.6518   5.7688   2.2217 -1.066972 2.768457 
1 1 1   21    8    4 o   4.3540   1.3391   2.2973   21.578  -3.7403   28.481   10.434   33.062   3.9829   1.7731   4.7251   2.0071 -0.7422211 2.678138 
1 1 1   21    8    5 o   3.9038   1.6860   0.8067   24.057   0.8067   24.057   0.0000   0.0000   3.9038   1.6860  ?   ?       ?      ? 
1 1 1   21    8    6 o   3.4263   1.1441 -23.7390   19.314 -21.4255   23.625 -28.4000   33.534   3.1330   1.4731   3.7197   1.7508 -0.5866683 2.288104 
1 1 1   21    8    7 o   5.2347   1.3832   33.155   19.576   28.868   28.510   36.979   26.928   5.0359   1.9630   5.4336   1.9493 -0.3977060 2.766412 
1 1 1   21    8    8 f   5.0934   1.4593   25.225   22.119   30.808   38.304   22.431   27.093   5.4087   2.2174   4.7781   1.8979 0.6305981 2.918685 
1 1 1   21    8    9 o   5.2388   1.0769   28.772   16.422   63.042   21.625 -17.9149   25.241   7.2741   1.5347   3.2034   1.5112 4.070710 2.153854 
1 1 1   21    8   10 o   4.3257   1.3070   13.523   19.900   37.800   32.270  -1.3744   25.279   5.1271   2.0595   3.5243   1.6097 1.602785 2.613941 
1 1 1   21    8   11 o   5.0567   1.2494   29.495   15.430   38.251   24.105   23.417   20.083   5.5292   1.8517   4.5842   1.6778 0.9449592 2.498799 
1 1 1   21    8   12 o   2.8780   1.0009 -32.7638   16.926 -35.3362   32.821 -31.8317   19.756   3.3094   1.6035   2.4466   1.1982 0.8627949 2.001712 
1 1 1   21    8   13 o   5.2352   1.3266   37.505   17.409   33.323   22.653   43.537   27.207   4.9827   1.7879   5.4877   1.9604 -0.5049467 2.653200 
1 1 1   21    8   14 o   4.2769   1.2080   20.391   15.718   24.801   22.013   15.804   22.451   4.4982   1.7328   4.0556   1.6835 0.4425240 2.415935 
1 1 1   21    8   15 f   4.6796   1.3756   26.345   23.071  -0.9000   37.031   43.627   29.494   3.9960   1.8677   5.3633   2.0201 -1.367341 2.751193 
1 1 1   21    9    0 o   2.8931   1.3881 -20.1583   25.135   4.5000   34.310 -48.7227   36.927   3.3774   2.1803   2.4088   1.7186 -0.000000 0.000000 
1 1 1   21    9    1 o   3.4697   1.1686 -27.3503   19.147 -16.5000   36.597 -31.4394   22.467   4.1592   1.9134   2.7802   1.3421 1.379053 2.337143 
1 1 1   21    9    2 o   4.9868   1.1925   25.617   14.208   20.737   19.480   31.163   20.767   4.6200   1.6579   5.3535   1.7144 -0.7335472 2.384913 
1 1 1   21    9    3 f   5.7093   1.8972   35.090   25.313   0.0000   0.0000   35.090   25.313  ?   ?    5.7093   1.8972      ?      ? 
1 1 1   21    9    4 o   4.6021   1.3849   3.6651   20.128  -2.9279   23.592   21.300   38.584   3.7222   1.6374   5.4820   2.2339 -1.759780 2.769720 
1 1 1   21    9    5 o   3.2928   1.0721  -9.3824   15.333 -20.3749   28.281  -4.8064   18.247   3.4519   1.6194   3.1337   1.4054 0.3182602 2.144186 
1 1 1   21    9    6 o   4.9506   1.7176   29.936   20.774   29.936   20.774   0.0000   0.0000   4.9506   1.7176  ?   ?       ?      ? 
1 1 1   21    9    7 o   5.2201   1.4554   15.632   25.908 -26.2000   36.072   60.200   37.233   3.7595   1.7834   6.6807   2.3005 -2.921168 2.910785 
1 1 1   21    9    8 o   6.3086   1.6384   53.821   31.109   8.7602   46.370   90.700   41.949   4.8387   2.1984   7.7785   2.4299 -2.939788 3.276798 
1 1 1   21    9    9 o   4.2302   1.3775   4.1715   24.387   24.600   44.903  -4.3750   29.044   4.8261   2.1809   3.6343   1.6834 1.191881 2.755026 
1 1 1   21    9   10 o   3.7262   1.7727 -23.8200   36.150 -23.8200   36.150   0.0000   0.0000   3.7262   1.7727  ?   ?       ?      ? 
1 1 1   21    9   11 o   4.8074   1.2382   26.045   15.938   15.725   22.631   36.198   22.449   4.2250   1.7150   5.3899   1.7864 -1.164903 2.476395 
1 1 1   21    9   12 o   5.5640   1.3275   43.180   20.427   68.317   27.334   11.383   30.742   6.9668   1.9064   4.1613   1.8479 2.805534 2.654978 
1 1 1   21    9   13 o   4.7882   1.4198   26.853   21.347   16.733   46.552   29.548   24.021   4.7643   2.1792   4.8122   1.8205 -0.4789829E-01 2.839611 
1 1 1   21    9   14 f   5.2958   1.3186   43.806   19.510   54.009   22.347   11.100   40.010   6.2691   1.7271   4.3225   1.9929 1.946601 2.637163 
1 1 1   21   10    0 o   5.9799   2.8105   58.100   37.778   58.100   37.778   0.0000   0.0000   5.9799   2.8105   5.9799   2.8105 -0.000000 0.000000 
1 1 1   21   10    1 f   4.6538   1.7947   18.594   23.636   18.594   23.636   0.0000   0.0000   4.6538   1.7947  ?   ?       ?      ? 
1 1 1   21   10    2 o   4.2112   1.2249   11.525   15.373   12.600   18.032   8.6618   29.415   3.9805   1.5585   4.4419   1.8901 -0.4614136 2.449794 
1 1 1   21   10    4 o   3.9412   1.7630   2.1655   28.520   0.0000   0.0000   2.1655   28.520  ?   ?    3.9412   1.7630      ?      ? 
1 1 1   21   10    5 o   5.0482   1.0886   29.725   14.007   47.161   18.259   4.7897   21.835   6.3599   1.4656   3.7365   1.6100 2.623450 2.177136 
1 1 1   21   10    6 o   3.6438   1.1845 -10.6175   19.507  -3.7403   30.041 -15.6312   25.650   3.9500   1.7845   3.3376   1.5582 0.6123533 2.369023 
1 1 1   21   10    7 o   9.4190   2.1828  123.628   40.317   0.0000   0.0000  123.628   40.317  ?   ?    9.4190   2.1828      ?      ? 
1 1 1   21   10    8 o   3.5990   1.1876  -9.1659   17.839   16.930   35.230 -18.1644   20.688   4.4316   1.9725   2.7665   1.3230 1.665158 2.375113 
1 1 1   21   10    9 o   3.7292   1.2244 -10.1483   21.360 -13.3000   34.919  -8.2637   27.002   3.8865   1.8156   3.5718   1.6433 0.3146837 2.448841 
1 1 1   21   10   10 f   6.3276   1.2134   52.675   18.543   79.603   24.294   15.089   28.702   8.2080   1.5364   4.4473   1.8785 3.760773 2.426799 
1 1 1   21   10   11 o   4.1286   1.1844   15.862   15.712   27.530   22.705   5.1405   21.765   4.6712   1.7693   3.5860   1.5752 1.085228 2.368886 
1 1 1   21   10   12 o   5.5296   1.1262   31.276   14.951   6.9698   18.811   72.955   24.633   3.5163   1.5043   7.5430   1.6764 -4.026728 2.252324 
1 1 1   21   10   13 o   4.6629   1.4285   18.135   23.077   53.447   41.192   1.9813   27.860   5.5961   2.2975   3.7296   1.6982 1.866511 2.856939 
1 1 1   21   11    0 o   5.4612   2.8464   57.100   40.577   57.100   40.577   0.0000   0.0000   5.4612   2.8464   5.4612   2.8464 -0.000000 0.000000 
1 1 1   21   11    1 o   2.8394   1.3787 -33.0194   24.610   0.0000   0.0000 -33.0194   24.610  ?   ?    2.8394   1.3787      ?      ? 
1 1 1   21   11    2 o   5.3106   1.4155   25.380   25.126   59.550   32.051 -29.1000   40.470   6.7038   2.1280   3.9175   1.8670 2.786361 2.830956 
1 1 1   21   11    3 o   4.0179   1.1646   11.250   15.108   16.463   19.717   3.8354   23.514   4.2131   1.6352   3.8228   1.6589 0.3902814 2.329292 
1 1 1   21   11    4 o   5.8713   1.4420   43.391   20.402   44.993   25.283   40.400   34.542   6.0057   1.8882   5.7370   2.1801 0.2687030 2.884067 
1 1 1   21   11    5 o   4.7313   1.3237   24.233   17.974   24.489   22.003   23.722   31.161   4.6436   1.7456   4.8189   1.9905 -0.1753321 2.647474 
1 1 1   21   11    6 o   3.7906   1.1835   5.9219   17.661   9.9014   24.293   1.4606   25.722   3.9056   1.6905   3.6756   1.6567 0.2300200 2.366955 
1 1 1   21   11    7 o   3.7390   1.2088  -0.6081   20.298  -6.1380   28.853   4.8108   28.562   3.5925   1.6689   3.8854   1.7491 -0.2929606 2.417516 
1 1 1   21   11    8 o   4.6984   1.1673   21.209   15.442   42.942   21.889  -0.3235   21.787   5.8855   1.7389   3.5113   1.5576 2.374204 2.334525 
1 1 1   21   11    9 o   5.4275   1.3784   33.374   22.774  -7.9000   35.405   62.502   29.743   4.0349   1.8654   6.8201   2.0299 -2.785134 2.756818 
1 1 1   21   11   10 o   3.9390   1.2850   0.8851   22.538   6.9879   26.517 -15.0000   42.781   3.8776   1.7193   4.0003   1.9101 -0.1227562 2.569950 
1 1 1   21   11   11 f   5.0807   1.3283   35.193   20.493   49.832   24.059  -3.5000   39.114   6.0405   1.8320   4.1209   1.9239 1.919614 2.656605 
1 1 1   21   11   12 o   5.6360   1.3294   47.726   20.159   64.814   25.254   17.707   33.471   6.8615   1.8130   4.4105   1.9448 2.450909 2.658821 
1 1 1   21   11   13 o   3.7019   1.2336  -7.6834   22.764  -8.1697   38.299  -7.4179   28.306   3.9054   1.8482   3.4985   1.6345 0.4068542 2.467256 
1 1 1   21   12    1 o   4.7157   2.1366   8.4000   43.427   0.0000   0.0000   8.4000   43.427  ?   ?    4.7157   2.1366      ?      ? 
1 1 1   21   12    2 f   4.7753   1.3313   13.074   19.182  -7.7414   23.400   55.711   33.490   3.3229   1.5291   6.2278   2.1797 -2.904920 2.662543 
1 1 1   21   12    3 o   4.5725   1.9491   20.178   31.377   0.0000   0.0000   20.178   31.377  ?   ?    4.5725   1.9491      ?      ? 
1 1 1   21   12    4 o   4.7886   2.0805   27.000   37.076   27.000   37.076   0.0000   0.0000   4.7886   2.0805  ?   ?       ?      ? 
1 1 1   21   12    5 o   3.2537   1.0643  -8.9162   15.640   5.9345   25.867 -17.4726   19.635   3.7982   1.6904   2.7091   1.2937 1.089118 2.128677 
1 1 1   21   12    6 o   6.4613   1.7027   60.111   29.467   76.972   44.649   47.100   39.222   7.0425   2.5118   5.8801   2.2995 1.162456 3.405438 
1 1 1   21   12    7 o   6.4463   1.5282   43.700   20.962   91.638   42.622   28.406   24.075   7.9256   2.4450   4.9670   1.8340 2.958666 3.056388 
1 1 1   21   12    8 f   4.6613   1.3176   23.111   19.348   5.8000   32.451   32.658   24.100   4.2164   1.8837   5.1063   1.8427 -0.8899350 2.635108 
1 1 1   21   12    9 o   3.5555   1.1853 -12.1230   21.476  -2.7000   33.229 -18.8827   28.144   3.8637   1.7936   3.2474   1.5502 0.6163242 2.370664 
1 1 1   21   12   10 f   4.1599   1.1888   16.322   15.439   8.2037   20.688   26.526   23.194   3.6729   1.5745   4.6470   1.7815 -0.9741499 2.377591 
1 1 1   21   12   11 o   4.1168   1.1986   17.605   15.927   19.078   22.031   15.992   23.051   4.1748   1.6930   4.0589   1.6971 0.1158433 2.397170 
1 1 1   21   12   12 o   5.0327   1.3317   35.534   18.173   41.882   26.144   29.601   25.278   5.3518   1.9206   4.7135   1.8453 0.6383057 2.663454 
1 1 1   21   13    0 o   3.0241   2.0671  -6.6000   39.300  -6.6000   39.300   0.0000   0.0000   3.0241   2.0671   3.0241   2.0671 -0.000000 0.000000 
1 1 1   21   13    1 o   8.0654   1.9495   90.418   31.099   0.0000   0.0000   90.418   31.099  ?   ?    8.0654   1.9495      ?      ? 
1 1 1   21   13    2 o   4.6394   1.2781   25.277   16.741   27.745   27.164   23.766   21.258   4.7843   1.9003   4.4945   1.7097 0.2897706 2.556225 
1 1 1   21   13    3 f   5.6687   2.2063   42.915   35.973   42.915   35.973   0.0000   0.0000   5.6687   2.2063  ?   ?       ?      ? 
1 1 1   21   13    4 f   5.0289   1.3276   25.544   19.759   1.9564   28.399   47.675   27.509   3.9896   1.7736   6.0683   1.9759 -2.078711 2.655196 
1 1 1   21   13    5 o   4.3991   1.2336   18.405   16.264   13.766   24.235   22.205   21.937   4.2301   1.7520   4.5680   1.7370 -0.3378243 2.467108 
1 1 1   21   13    6 o   5.7735   1.5536   45.680   24.644   39.100   42.926   48.915   30.098   5.5563   2.3190   5.9906   2.0680 -0.4342537 3.107146 
1 1 1   21   13    7 o   5.8230   1.5173   47.663   21.252   62.995   42.514   42.555   24.538   6.0968   2.3914   5.5491   1.8682 0.5476861 3.034627 
1 1 1   21   13    8 f   4.9422   1.3975   32.867   22.008   42.583   26.220   9.7000   40.488   5.4707   1.9276   4.4138   2.0238 1.056908 2.794925 
1 1 1   21   13    9 o   4.2426   1.3532   7.5633   23.368   0.9727   29.292   19.100   38.755   3.8320   1.7434   4.6532   2.0701 -0.8211544 2.706472 
1 1 1   21   13   10 o   4.1971   1.3036   14.665   21.325 -13.4849   42.640   24.055   24.626   3.9499   1.8917   4.4442   1.7942 -0.4943006 2.607269 
1 1 1   21   13   11 o   6.3199   1.3053   53.526   19.840   93.085   29.881   22.339   26.532   8.2236   1.8603   4.4161   1.8314 3.807494 2.610514 
1 1 1   21   14    0 o   3.9475   2.3954   24.411   35.123   0.0000   0.0000   24.411   35.123   3.9475   2.3954   3.9475   2.3954 -0.000000 0.000000 
1 1 1   21   14    1 o   5.3555   1.4919   5.4279   27.173   83.000   44.134 -41.9310   34.484   7.3810   2.5054   3.3299   1.6204 4.051174 2.983710 
1 1 1   21   14    2 o   5.8897   1.5805   39.716   23.611   26.889   27.837   72.600   44.572   4.9110   1.9322   6.8684   2.5017 -1.957462 3.161050 
1 1 1   21   14    3 o   3.8651   1.7253   1.9202   27.159   0.0000   0.0000   1.9202   27.159  ?   ?    3.8651   1.7253      ?      ? 
1 1 1   21   14    4 o   3.3952   1.6520 -37.5017   35.825 -37.5017   35.825   0.0000   0.0000   3.3952   1.6520  ?   ?       ?      ? 
1 1 1   21   14    5 f   4.2513   1.3162   14.641   21.190 -15.0000   44.455   23.356   24.105   4.0455   1.9359   4.4570   1.7836 -0.4115200 2.632324 
1 1 1   21   14    6 o   4.8220   1.5305   23.650   30.668   15.847   42.181   32.400   44.668   4.5958   2.0914   5.0482   2.2353 -0.4524302 3.061085 
1 1 1   21   14    7 o   4.9152   1.3816   15.295   17.412   69.294   38.699   1.5885   19.497   6.5014   2.3364   3.3291   1.4753 3.172286 2.763153 
1 1 1   21   14    8 o   4.1702   1.2481   13.778   19.298   29.626   25.364  -8.0022   29.736   4.7631   1.8529   3.5774   1.6726 1.185697 2.496195 
1 1 1   21   14    9 o   5.8812   1.0007   38.235   15.893  -4.7876   21.641   88.603   23.415   3.1766   1.4650   8.5858   1.3636 -5.409214 2.001386 
1 1 1   21   15    0 o   3.7248   1.6383   16.778   28.071 -25.0000   44.991   43.407   35.920   2.8837   2.0259   4.5659   2.5752 -0.000000 0.000000 
1 1 1   21   15    1 o   5.2012   1.5294   36.943   24.973   28.686   30.542   53.600   43.379   4.7598   1.9687   5.6426   2.3411 -0.8827810 3.058824 
1 1 1   21   15    2 f   3.8962   1.7094   9.1718   25.565   0.0000   0.0000   9.1718   25.565  ?   ?    3.8962   1.7094      ?      ? 
1 1 1   21   15    3 o   4.4482   1.3462   19.409   21.699   27.690   26.474   2.4607   37.874   4.7121   1.8747   4.1842   1.9326 0.5279188 2.692456 
1 1 1   21   15    4 o   5.6514   1.3173   43.350   17.084   39.611   22.340   48.618   26.515   5.4358   1.7811   5.8671   1.9413 -0.4313202 2.634633 
1 1 1   21   15    5 f   7.1225   2.5586   92.229   46.408   0.0000   0.0000   92.229   46.408  ?   ?    7.1225   2.5586      ?      ? 
1 1 1   21   15    6 o   6.7491   1.5915   58.593   30.521  -0.5000   39.146  150.204   48.741   4.1163   1.9228   9.3819   2.5367 -5.265550 3.183081 
1 1 1   21   15    7 o   3.6725   1.2438 -14.5402   23.578   2.2000   42.188 -22.1440   28.433   4.1888   1.9692   3.1562   1.5201 1.032555 2.487671 
1 1 1   21   15    8 o   6.2130   1.3405   60.555   20.527   75.904   25.263   30.731   35.214   7.5745   1.7083   4.8515   2.0664 2.722957 2.681082 
1 1 1   21   16    0 o   5.9927   2.0380   73.415   31.386   99.800   43.840   45.671   44.954   7.4071   3.0142   4.5783   2.7439 -0.000000 0.000000 
1 1 1   21   16    1 o   6.5958   1.2963   63.365   18.986   79.381   24.877   41.018   29.384   7.8723   1.6335   5.3194   2.0133 2.552866 2.592632 
1 1 1   21   16    2 o   4.9673   1.2605   33.597   16.174   38.017   20.843   26.907   25.643   5.3082   1.7194   4.6265   1.8436 0.6817789 2.520970 
1 1 1   21   16    3 o   7.2841   1.7548   96.366   33.345  143.117   48.921   55.800   45.570   8.9438   2.5875   5.6245   2.3709 3.319332 3.509502 
1 1 1   21   16    4 f   4.1800   1.9510   4.1340   40.185   4.1340   40.185   0.0000   0.0000   4.1800   1.9510  ?   ?       ?      ? 
1 1 1   21   16    5 f   6.0831   1.2534   60.076   23.613   93.713   27.672 -30.0210   45.288   8.4012   1.7052   3.7650   1.8375 4.636173 2.506826 
1 1 1   21   17    0 o   6.3800   2.6176   70.564   32.982   70.564   32.982   0.0000   0.0000   6.3800   2.6176   6.3800   2.6176 -0.000000 0.000000 
1 1 1   22    0    1 o   3.0903   1.4260  -6.1079   22.497 -26.3000   32.141   13.288   31.501   2.5482   1.7727   3.6323   2.2342 -0.000000 0.000000 
1 1 1   22    0    3 o   2.9736   2.0105 -12.1068   35.113 -12.1068   35.113   0.0000   0.0000   2.9736   2.0105   2.9736   2.0105 -0.000000 0.000000 
1 1 1   22    0    4 o   4.1599   1.6743   26.799   22.781   9.1000   39.484   35.632   27.891   3.6786   2.3610   4.6412   2.3745 -0.000000 0.000000 
1 1 1   22    0    5 o   5.4420   1.6063   40.577   27.636 -40.8000   46.459   85.142   34.380   2.9283   2.0575   7.9558   2.4673 -0.000000 0.000000 
1 1 1   22    0    6 o   4.2435   1.5605   22.030   22.160 -20.4000   35.991   47.935   28.123   2.8572   1.9597   5.6297   2.4289 -0.000000 0.000000 
1 1 1   22    0    7 o   4.7454   2.8197   33.700   46.696   0.0000   0.0000   33.700   46.696   4.7454   2.8197   4.7454   2.8197 -0.000000 0.000000 
1 1 1   22    0    8 o   3.7818   2.3878   19.391   38.473   0.0000   0.0000   19.391   38.473   3.7818   2.3878   3.7818   2.3878 -0.000000 0.000000 
1 1 1   22    0    9 o   4.0270   1.7395   21.533   27.691   3.9000   41.016   36.300   37.536   3.5019   2.3044   4.5521   2.6064 -0.000000 0.000000 
1 1 1   22    0   10 o   2.9558   1.4440 -15.6173   28.908 -28.4000   45.096  -6.7000   37.665   2.8945   2.0324   3.0171   2.0518 -0.000000 0.000000 
1 1 1   22    0   11 o   5.4561   1.7004   58.448   24.968   16.300   47.590   74.456   29.329   3.7775   2.4845   7.1347   2.3223 -0.000000 0.000000 
1 1 1   22    0   12 o   4.8825   1.6944   41.848   20.901   29.082   31.595   51.782   27.870   4.1159   2.3760   5.6492   2.4162 -0.000000 0.000000 
1 1 1   22    0   13 o   3.6110   1.5695   20.985   21.702   26.731   33.269   16.729   28.633   3.8492   2.3336   3.3728   2.0994 -0.000000 0.000000 
1 1 1   22    0   14 o   3.4593   2.1388   18.139   29.215   18.139   29.215   0.0000   0.0000   3.4593   2.1388   3.4593   2.1388 -0.000000 0.000000 
1 1 1   22    0   15 o   4.1557   1.8002   36.058   28.463   37.700   43.649   34.844   37.542   4.2050   2.6062   4.1064   2.4842 -0.000000 0.000000 
1 1 1   22    1    0 o   2.9937   1.3975  -5.4007   20.964   5.6000   33.334 -12.5990   26.965   3.4233   2.1861   2.5642   1.7415 -0.000000 0.000000 
1 1 1   22    1    1 o   4.2457   1.3501 -12.9054   23.921 -25.1980   31.516   3.8000   36.740   3.6780   1.7204   4.8135   2.0812 -1.135446 2.700181 
1 1 1   22    1    2 o   7.9527   2.3785   76.200   40.764   76.200   40.764   0.0000   0.0000   7.9527   2.3785  ?   ?       ?      ? 
1 1 1   22    1    3 o   4.6634   2.0694  -1.2000   38.487  -1.2000   38.487   0.0000   0.0000   4.6634   2.0694  ?   ?       ?      ? 
1 1 1   22    1    4 o   4.9029   1.4048   20.096   20.651   25.710   24.088   4.5278   40.113   4.9854   1.8356   4.8205   2.1271 0.1648297 2.809641 
1 1 1   22    1    5 o   5.5130   1.4999   26.283   24.064   48.700   36.106   8.3665   32.279   6.4210   2.2621   4.6049   1.9703 1.816089 2.999816 
1 1 1   22    1    6 o   4.3757   1.2817   9.4757   18.178   18.795   21.044 -17.9142   36.078   4.5897   1.7107   4.1618   1.9091 0.4278369 2.563413 
1 1 1   22    1    7 o   4.5076   1.1380   19.482   13.390   28.174   18.864   10.654   19.011   5.0635   1.6353   3.9518   1.5831 1.111726 2.276020 
1 1 1   22    1    8 o   5.4407   1.2969   34.972   16.557   52.699   27.106   24.421   20.912   6.2726   1.9522   4.6088   1.7078 1.663852 2.593800 
1 1 1   22    1    9 o   7.2988   1.4722   49.841   17.908  111.226   45.076   38.337   19.514   8.9241   2.4506   5.6735   1.6321 3.250516 2.944407 
1 1 1   22    1   10 o   4.6240   1.2100   14.497   17.462   52.412   26.537 -14.4563   23.190   6.1592   1.9340   3.0889   1.4545 3.070343 2.419962 
1 1 1   22    1   11 o   4.5581   1.2203   24.572   15.446   29.354   21.230   19.195   22.514   4.8319   1.7311   4.2843   1.7205 0.5475698 2.440666 
1 1 1   22    1   12 f   5.2424   1.5561   16.427   29.600 -19.3000   39.730   61.000   44.376   4.0207   1.8965   6.4641   2.4675 -2.443426 3.112130 
1 1 1   22    1   13 o   5.7541   1.3439   48.006   19.543   63.816   25.901   27.108   29.780   6.7969   1.8540   4.7113   1.9459 2.085618 2.687767 
1 1 1   22    1   14 o   4.9893   1.3100   27.753   18.473   54.364   28.497   8.4679   24.260   6.1264   2.0119   3.8522   1.6783 2.274119 2.619991 
1 1 1   22    1   15 o   5.3910   1.4441   43.040   22.543   22.523   31.082   65.809   32.744   4.4519   1.9195   6.3301   2.1580 -1.878161 2.888171 
1 1 1   22    2    0 o   3.8374   1.6406   17.600   23.136   22.934   28.949   8.1697   38.490   3.9806   2.2847   3.6943   2.3552 -0.000000 0.000000 
1 1 1   22    2    1 o   5.5115   1.5504   18.802   26.324  -1.1000   34.641   46.000   40.496   4.5114   1.9843   6.5115   2.3826 -2.000066 3.100721 
1 1 1   22    2    2 o   5.5310   1.5659   22.280   28.065  -8.0000   43.722   43.500   36.601   4.7826   2.1574   6.2794   2.2701 -1.496804 3.131760 
1 1 1   22    2    3 f   2.8325   0.9744 -30.0402   15.878 -19.5129   18.181 -63.8808   32.597   2.6651   1.2648   2.9999   1.4827 -0.3347871 1.948858 
1 1 1   22    2    5 o   4.2852   1.3641   0.3689   17.196   0.1533   18.445   1.8000   47.529   3.3998   1.4723   5.1707   2.2968 -1.770872 2.728172 
1 1 1   22    2    6 o   5.7115   2.2575   27.100   38.160   27.100   38.160   0.0000   0.0000   5.7115   2.2575  ?   ?       ?      ? 
1 1 1   22    2    7 o   4.6530   2.0770   1.5749   39.363   0.0000   0.0000   1.5749   39.363  ?   ?    4.6530   2.0770      ?      ? 
1 1 1   22    2    8 f   4.6604   1.3013   20.861   18.911   34.782   25.681   4.3703   27.951   5.2993   1.9034   4.0215   1.7750 1.277767 2.602603 
1 1 1   22    2    9 o   4.0345   1.2607  -1.5193   21.361 -36.2221   36.450   16.633   26.362   3.5826   1.7244   4.4865   1.8395 -0.9039240 2.521339 
1 1 1   22    2   10 o   6.4800   1.9163   58.503   26.573   58.503   26.573   0.0000   0.0000   6.4800   1.9163  ?   ?       ?      ? 
1 1 1   22    2   11 o   5.3211   1.4037   36.489   20.030   37.484   28.993   35.581   27.703   5.3700   2.0067   5.2722   1.9632 0.9782887E-01 2.807331 
1 1 1   22    2   12 o   5.7093   1.4929   38.603   24.707   10.310   34.878   67.100   35.004   4.5155   1.9885   6.9031   2.2274 -2.387617 2.985831 
1 1 1   22    2   13 o   5.2049   1.3227   36.747   17.501   46.451   26.673   29.411   23.190   5.6599   1.9472   4.7500   1.7908 0.9099231 2.645468 
1 1 1   22    2   14 f   3.4051   1.0970  -2.9111   16.542 -16.0658   27.603   4.4611   20.664   3.3028   1.5648   3.5074   1.5379 -0.2046340 2.193991 
1 1 1   22    3    0 o   2.6581   1.8152 -15.0000   30.136 -15.0000   30.136   0.0000   0.0000   2.6581   1.8152   2.6581   1.8152 -0.000000 0.000000 
1 1 1   22    3    1 o   4.7945   1.9823   14.371   30.949   0.0000   0.0000   14.371   30.949  ?   ?    4.7945   1.9823      ?      ? 
1 1 1   22    3    3 o   3.0432   1.0014 -15.0798   14.016  -6.6387   23.498 -19.7418   17.463   3.5090   1.5824   2.5774   1.2278 0.9316027 2.002884 
1 1 1   22    3    4 o   6.5182   1.5240   50.378   22.479   53.000   37.892   48.953   27.924   6.6167   2.3183   6.4198   1.9788 0.1969113 3.047965 
1 1 1   22    3    5 o   4.1738   1.3425 -13.5655   24.559  -4.1340   31.667 -27.8000   38.903   4.2469   1.8812   4.1006   1.9159 0.1462493 2.685042 
1 1 1   22    3    6 f   4.9809   1.3189   22.806   17.844   27.143   24.280   17.712   26.314   5.1893   1.8521   4.7725   1.8784 0.4168339 2.637897 
1 1 1   22    3    7 o   5.9394   1.4175   45.337   20.005   42.803   29.275   47.556   27.401   5.7942   2.0373   6.0847   1.9714 -0.2904153 2.835004 
1 1 1   22    3    8 o   4.9798   1.3782   26.259   17.524   14.600   43.009   28.580   19.189   5.0075   2.2065   4.9522   1.6521 0.5534458E-01 2.756474 
1 1 1   22    3    9 o   5.4065   1.4732   18.155   19.955   77.400   43.071   1.9626   22.517   7.1748   2.4740   3.6382   1.6001 3.536562 2.946369 
1 1 1   22    3   10 o   4.1587   1.2441   15.851   18.350   24.183   23.654   3.2598   29.079   4.4729   1.7744   3.8446   1.7445 0.6283305 2.488287 
1 1 1   22    3   11 o   6.5885   1.3988   58.852   22.432   26.108   34.019   84.041   29.838   5.0337   2.0795   8.1434   1.8713 -3.109680 2.797537 
1 1 1   22    3   12 o   4.4882   1.2314   19.903   15.919   31.035   24.253   11.477   21.102   5.0446   1.8442   3.9318   1.6322 1.112830 2.462718 
1 1 1   22    3   13 o   3.6903   1.7920 -29.9000   41.590 -29.9000   41.590   0.0000   0.0000   3.6903   1.7920  ?   ?       ?      ? 
1 1 1   22    3   14 o   7.2350   1.5244   80.130   23.717   78.411   35.756   81.481   31.693   7.0075   2.2501   7.4624   2.0572 -0.4548879 3.048799 
1 1 1   22    3   15 o   4.2875   1.2221   9.4999   20.211   46.507   26.797 -39.3303   30.781   5.5770   1.9498   2.9980   1.4738 2.579030 2.444176 
1 1 1   22    4    0 o   4.0873   2.3625   25.700   31.296   25.700   31.296   0.0000   0.0000   4.0873   2.3625   4.0873   2.3625 -0.000000 0.000000 
1 1 1   22    4    1 o   6.4112   1.2541   48.494   18.732   75.158   25.662   18.079   27.407   8.1008   1.6402   4.7217   1.8975 3.379063 2.508139 
1 1 1   22    4    2 f   3.4134   1.1532 -23.8358   19.500 -18.2684   22.540 -40.4000   38.879   3.0812   1.4456   3.7455   1.7971 -0.6643255 2.306361 
1 1 1   22    4    3 o   5.5397   1.4151   32.560   19.042   31.320   22.823   35.400   34.545   5.3159   1.8017   5.7636   2.1826 -0.4477296 2.830132 
1 1 1   22    4    4 o   4.5101   1.1474   6.0437   16.881   41.374   23.533 -31.4085   24.229   6.0692   1.8054   2.9510   1.4166 3.118284 2.294832 
1 1 1   22    4    5 o   5.2679   1.5066   20.343   21.974   22.259   24.985   13.800   46.172   4.9637   1.8613   5.5721   2.3695 -0.6084123 3.013140 
1 1 1   22    4    6 o   5.1833   1.2673   29.705   16.208   23.052   23.517   35.725   22.369   4.8069   1.8051   5.5598   1.7792 -0.7529039 2.534524 
1 1 1   22    4    7 o   4.8029   1.3849   12.893   18.814  -0.6620   21.619   55.200   38.194   3.4486   1.5393   6.1571   2.3027 -2.708514 2.769853 
1 1 1   22    4    8 o   5.0530   1.1141   26.347   16.842 -24.1407   28.249   54.188   20.978   3.3189   1.5755   6.7872   1.5757 -3.468253 2.228209 
1 1 1   22    4    9 o   4.5602   1.2186   21.930   16.253   36.415   22.584   6.3672   23.409   5.3227   1.7923   3.7977   1.6516 1.524927 2.437221 
1 1 1   22    4   10 o   4.5248   1.3411   21.627   20.553   34.636   30.751   11.123   27.631   5.0094   2.0111   4.0403   1.7748 0.9691272 2.682203 
1 1 1   22    4   11 o   4.5230   1.2987   17.851   19.405 -25.9000   41.703   29.941   21.922   4.0108   1.9069   5.0352   1.7634 -1.024395 2.597307 
1 1 1   22    4   12 o   5.8197   1.1800   42.182   15.317   61.881   22.473   25.092   20.932   7.0383   1.6288   4.6011   1.7079 2.437165 2.360025 
1 1 1   22    4   13 o   6.0133   1.3507   52.363   19.050   38.526   29.631   62.112   24.870   5.2406   2.0125   6.7860   1.8021 -1.545393 2.701460 
1 1 1   22    4   14 o   5.1482   1.5807   28.648   32.015  -9.4000   43.481   73.700   47.314   4.0784   1.9414   6.2181   2.4952 -2.139721 3.161465 
1 1 1   22    5    0 o   3.7858   1.5929   4.8973   22.770 -20.3000   29.184   44.096   36.401   2.4764   1.7148   5.0952   2.6849 -0.000000 0.000000 
1 1 1   22    5    1 o   4.5309   1.3952   6.8111   21.246   10.302   24.254  -4.7000   44.045   4.2487   1.7556   4.8131   2.1688 -0.5644197 2.790345 
1 1 1   22    5    2 f   3.9864   1.2804  -9.1103   21.245  -6.6614   26.118 -13.9000   36.526   3.7477   1.6810   4.2252   1.9318 -0.4775417 2.560762 
1 1 1   22    5    3 o   4.5384   1.2172   11.965   17.466 -16.5131   26.669   33.352   23.112   3.5267   1.6264   5.5502   1.8113 -2.023564 2.434330 
1 1 1   22    5    4 o   3.9126   1.2351  -6.7194   19.598  -6.1026   26.369  -7.4807   29.293   3.8291   1.7053   3.9962   1.7872 -0.1670578 2.470222 
1 1 1   22    5    5 o   7.0879   1.2817   39.469   21.054   1.3515   25.471  121.700   37.411   3.9534   1.7210   10.222   1.8998 -6.269060 2.563416 
1 1 1   22    5    6 o   5.0184   2.1600   23.500   39.220   0.0000   0.0000   23.500   39.220  ?   ?    5.0184   2.1600      ?      ? 
1 1 1   22    5    7 o   6.4112   1.5626   50.684   23.658   72.641   39.540   38.441   29.526   7.2121   2.3699   5.6102   2.0373 1.601944 3.125242 
1 1 1   22    5    8 o   4.5123   1.3875   11.925   22.347   11.184   27.388   13.400   38.653   4.2584   1.8182   4.7662   2.0962 -0.5078521 2.774920 
1 1 1   22    5    9 o   3.3368   1.5778 -14.6071   27.800 -14.6071   27.800   0.0000   0.0000   3.3368   1.5778  ?   ?       ?      ? 
1 1 1   22    5   10 o   4.5293   1.3370   8.5955   19.224   45.179   35.277  -6.8576   22.927   5.7333   2.1973   3.3253   1.5241 2.408005 2.674088 
1 1 1   22    5   11 f   5.0614   1.3992   28.787   20.820   20.414   29.996   36.570   28.920   4.7053   1.9490   5.4174   2.0082 -0.7121296 2.798452 
1 1 1   22    5   12 o   5.8814   1.4840   36.733   19.424   95.700   41.619   20.311   21.963   7.4956   2.4298   4.2673   1.7044 3.228266 2.967972 
1 1 1   22    5   13 o   4.8967   1.3494   24.149   22.146 -11.7812   32.433   55.534   30.312   3.6651   1.7241   6.1283   2.0764 -2.463216 2.698873 
1 1 1   22    5   14 f   4.1390   1.3041   12.761   21.831   14.649   29.552   10.493   32.391   4.1613   1.8315   4.1166   1.8570 0.4467773E-01 2.608224 
1 1 1   22    6    0 o   4.1536   1.5977   24.712   21.156  -0.4000   35.179   38.940   26.479   3.3102   2.1626   4.9971   2.3525 -0.000000 0.000000 
1 1 1   22    6    1 o   5.1931   2.1361   16.400   35.693   16.400   35.693   0.0000   0.0000   5.1931   2.1361  ?   ?       ?      ? 
1 1 1   22    6    2 o   6.0413   2.2323   36.714   35.679   36.714   35.679   0.0000   0.0000   6.0413   2.2323  ?   ?       ?      ? 
1 1 1   22    6    3 o   4.4632   1.3699   0.0683   22.095   13.400   36.022  -7.9728   27.976   5.0600   2.1191   3.8665   1.7366 1.193570 2.739823 
1 1 1   22    6    4 o   5.1807   1.4170   24.942   21.241   12.810   28.730   39.569   31.546   4.5315   1.8947   5.8300   2.1075 -1.298591 2.834008 
1 1 1   22    6    5 o   4.4243   1.2198   10.514   17.707 -15.5494   23.886   42.305   26.381   3.1565   1.4832   5.6921   1.9370 -2.535562 2.439650 
1 1 1   22    6    6 o   4.5809   1.3420   13.385   17.805   32.974   35.440   6.7709   20.593   5.4144   2.1642   3.7474   1.5875 1.667005 2.683970 
1 1 1   22    6    7 o   4.3276   1.3968  -7.3336   26.777   11.700   40.667 -21.9000   35.577   4.8526   2.1415   3.8026   1.7940 1.049946 2.793636 
1 1 1   22    6    8 o   7.2118   1.2541   66.658   17.876   78.346   27.321   57.909   23.638   7.7546   1.7968   6.6690   1.7502 1.085560 2.508299 
1 1 1   22    6    9 o   5.3512   1.3000   36.509   15.842   29.869   19.068   51.306   28.466   4.8105   1.6467   5.8918   2.0120 -1.081291 2.600011 
1 1 1   22    6   10 o   7.8814   1.5009   68.524   18.518   61.925   19.950  109.600   49.775   7.3314   1.4118   8.4314   2.6490 -1.099979 3.001741 
1 1 1   22    6   11 o   4.4959   1.2518   21.775   16.570   24.891   23.572   18.731   23.298   4.6555   1.7931   4.3362   1.7471 0.3192768 2.503539 
1 1 1   22    6   12 o   6.4409   1.2693   57.985   17.268   48.120   26.744   65.039   22.614   5.7680   1.9503   7.1139   1.6250 -1.345956 2.538615 
1 1 1   22    6   13 o   4.1891   1.2870   14.164   20.110   17.105   27.560   10.814   29.409   4.2704   1.8237   4.1078   1.8165 0.1626182 2.574024 
1 1 1   22    6   14 o   3.9119   1.2940  -2.5525   25.445   9.3168   31.296 -25.7000   43.705   4.0498   1.8262   3.7740   1.8336 0.2758837 2.587915 
1 1 1   22    7    0 f   4.7582   2.7068   36.800   40.139   36.800   40.139   0.0000   0.0000   4.7582   2.7068   4.7582   2.7068 -0.000000 0.000000 
1 1 1   22    7    1 f   4.4641   1.2209   16.495   15.365   11.465   20.022   23.703   23.966   4.0408   1.6226   4.8874   1.8248 -0.8465400 2.441871 
1 1 1   22    7    2 o   6.3376   1.4881   34.817   22.756   94.300   41.217   8.7354   27.293   8.4090   2.3564   4.2662   1.8182 4.142828 2.976264 
1 1 1   22    7    3 o   4.1227   1.2499   8.5584   18.861   18.229   23.171 -10.4335   32.471   4.3913   1.7517   3.8541   1.7834 0.5372043 2.499767 
1 1 1   22    7    4 o   4.5570   1.5693   24.271   17.327   0.0000   0.0000   24.271   17.327  ?   ?    4.5570   1.5693      ?      ? 
1 1 1   22    7    5 o   4.4917   1.2379   14.546   17.941   35.743   24.506  -9.9369   26.338   5.4446   1.8668   3.5389   1.6262 1.905677 2.475808 
1 1 1   22    7    6 o   5.9098   1.2908   45.919   20.167   66.801   24.435   1.3012   35.718   7.4560   1.6790   4.3637   1.9609 3.092304 2.581543 
1 1 1   22    7    7 o   6.6126   1.6339   66.002   25.650   72.800   46.157   62.964   30.853   6.5847   2.5158   6.6405   2.0854 -0.5573797E-01 3.267782 
1 1 1   22    7    8 o   4.9531   1.3833   32.056   23.996 -19.5000   44.215   53.582   28.570   3.9335   1.8948   5.9726   2.0158 -2.039057 2.766560 
1 1 1   22    7    9 o   6.6614   1.9046   57.252   26.649   0.0000   0.0000   57.252   26.649  ?   ?    6.6614   1.9046      ?      ? 
1 1 1   22    7   10 o   5.4794   1.3676   37.167   20.843   10.230   32.048   56.912   27.438   4.3883   1.9199   6.5704   1.9483 -2.182088 2.735283 
1 1 1   22    7   11 o   4.8751   1.4616   29.535   23.487   29.400   44.307   29.588   27.700   4.9610   2.2098   4.7892   1.9136 0.1717644 2.923243 
1 1 1   22    7   12 o   4.2612   1.3314   7.1288   17.237   38.500   40.856   0.3358   19.012   5.2749   2.2354   3.2475   1.4470 2.027379 2.662854 
1 1 1   22    7   13 o   4.7510   1.3442   24.972   21.280  -1.5823   29.776   52.690   30.422   3.7053   1.7122   5.7968   2.0727 -2.091432 2.688446 
1 1 1   22    8    0 o   4.8515   2.7890   46.800   43.250   46.800   43.250   0.0000   0.0000   4.8515   2.7890   4.8515   2.7890 -0.000000 0.000000 
1 1 1   22    8    1 o   5.1450   2.1575   28.900   37.417   0.0000   0.0000   28.900   37.417  ?   ?    5.1450   2.1575      ?      ? 
1 1 1   22    8    2 o   4.8892   2.0592   21.500   34.324   0.0000   0.0000   21.500   34.324  ?   ?    4.8892   2.0592      ?      ? 
1 1 1   22    8    3 o   4.7071   1.4068   5.1154   22.145   44.300   39.191 -13.2627   26.840   5.9363   2.3049   3.4779   1.6136 2.458348 2.813618 
1 1 1   22    8    4 f   5.3769   2.0942   32.383   32.428   0.0000   0.0000   32.383   32.428  ?   ?    5.3769   2.0942      ?      ? 
1 1 1   22    8    5 f   5.1347   1.3632   18.285   17.182   63.300   35.794   4.8081   19.586   6.7041   2.2564   3.5653   1.5303 3.138819 2.726380 
1 1 1   22    8    6 o   5.5928   1.2394   39.141   16.259   22.678   21.820   59.697   24.381   4.4527   1.7224   6.7329   1.7826 -2.280179 2.478728 
1 1 1   22    8    7 o   5.7136   1.5126   39.117   21.746   89.700   41.747   20.282   25.474   7.1097   2.4366   4.3175   1.7929 2.792164 3.025107 
1 1 1   22    8    8 o   5.4907   2.0065   38.236   28.707   0.0000   0.0000   38.236   28.707  ?   ?    5.4907   2.0065      ?      ? 
1 1 1   22    8    9 o   4.8524   1.3626   25.080   19.722   27.154   28.691   23.221   27.156   4.9612   1.9586   4.7436   1.8950 0.2176833 2.725244 
1 1 1   22    8   10 o   3.8081   1.1895   5.2119   18.119   13.391   23.901  -5.8396   27.782   4.0393   1.7107   3.5769   1.6532 0.4624040 2.378948 
1 1 1   22    8   11 o   5.9235   1.4746   52.727   22.047   44.328   32.648   59.768   29.892   5.4890   2.1114   6.3580   2.0590 -0.8689871 2.949179 
1 1 1   22    8   12 o   4.8522   1.3193   29.631   19.593   47.036   26.464   8.5174   29.148   5.6956   1.9400   4.0088   1.7885 1.686729 2.638667 
1 1 1   22    8   13 o   4.2575   1.2663   17.560   19.890  -8.9000   33.277   32.268   24.809   3.6760   1.7345   4.8391   1.8455 -1.163095 2.532630 
1 1 1   22    9    0 o   2.3669   1.6604 -25.8870   29.890   0.0000   0.0000 -25.8870   29.890   2.3669   1.6604   2.3669   1.6604 -0.000000 0.000000 
1 1 1   22    9    1 o   7.8331   1.5525   74.647   21.371   70.103   23.616   95.200   50.226   7.7325   1.5804   7.9337   2.6728 -0.2012291 3.105098 
1 1 1   22    9    2 o   5.8274   2.3798   41.100   43.906   41.100   43.906   0.0000   0.0000   5.8274   2.3798  ?   ?       ?      ? 
1 1 1   22    9    3 o   4.5947   1.3723   13.180   19.792   35.533   37.080   4.2738   23.406   5.4226   2.1973   3.7667   1.6445 1.655896 2.744548 
1 1 1   22    9    4 o   5.3842   2.2993   37.000   43.811   0.0000   0.0000   37.000   43.811  ?   ?    5.3842   2.2993      ?      ? 
1 1 1   22    9    5 o   5.4473   2.1670   45.278   35.371   45.278   35.371   0.0000   0.0000   5.4473   2.1670  ?   ?       ?      ? 
1 1 1   22    9    7 o   4.7678   1.3029   24.786   17.536   19.990   28.774   27.619   22.119   4.6600   1.9175   4.8756   1.7644 -0.2156377 2.605724 
1 1 1   22    9    8 o   8.1104   1.2821   83.683   22.133  128.851   31.778   41.133   30.844   10.572   1.5029   5.6488   2.0775 4.923392 2.564149 
1 1 1   22    9    9 o   4.1973   1.2520   15.462   17.908   17.114   23.487   13.168   27.679   4.2056   1.7317   4.1889   1.8088 0.1667929E-01 2.504055 
1 1 1   22    9   11 o   5.0748   1.4013   30.442   24.408   60.426   31.586 -14.0000   38.455   6.2912   2.1196   3.8583   1.8335 2.432878 2.802557 
1 1 1   22    9   12 f   4.8568   1.6968   32.004   20.292   0.0000   0.0000   32.004   20.292  ?   ?    4.8568   1.6968      ?      ? 
1 1 1   22   10    0 o   5.0342   1.7136   24.424   22.380   95.300   41.988  -3.7019   26.450   7.4382   2.9357   2.6303   1.7683 -0.000000 0.000000 
1 1 1   22   10    1 o   4.1954   1.2993   2.3658   23.034   33.400   31.527 -33.1708   33.736   5.0608   2.0347   3.3300   1.6163 1.730721 2.598546 
1 1 1   22   10    2 o   4.4401   2.0209   11.200   39.405   0.0000   0.0000   11.200   39.405  ?   ?    4.4401   2.0209      ?      ? 
1 1 1   22   10    3 f   4.5052   1.3719   8.5543   16.356  -0.7278   17.722   61.900   42.485   3.0851   1.3842   5.9254   2.3691 -2.840325 2.743862 
1 1 1   22   10    4 o   4.1226   1.8997   2.5592   36.286   2.5592   36.286   0.0000   0.0000   4.1226   1.8997  ?   ?       ?      ? 
1 1 1   22   10    5 o   6.8239   2.2054   66.300   34.306   66.300   34.306   0.0000   0.0000   6.8239   2.2054  ?   ?       ?      ? 
1 1 1   22   10    6 o   4.1865   1.2872   9.2845   16.354   8.4000   39.130   9.4717   18.001   4.6659   2.0777   3.7071   1.5200 0.9587233 2.574301 
1 1 1   22   10    7 f   5.3918   1.5390   33.998   23.731   40.455   45.667   31.609   27.776   5.6603   2.3791   5.1233   1.9530 0.5369911 3.078021 
1 1 1   22   10    8 f   5.0076   1.2882   33.428   18.337   10.559   31.012   45.722   22.737   4.1912   1.8588   5.8240   1.7840 -1.632755 2.576402 
1 1 1   22   10    9 o   5.1864   1.3171   36.943   17.488   40.205   23.857   33.153   25.711   5.3988   1.8420   4.9740   1.8831 0.4248128 2.634173 
1 1 1   22   10   10 f   4.8719   1.3711   30.703   20.496   19.918   32.605   37.748   26.354   4.5204   1.9575   5.2234   1.9205 -0.7029905 2.742257 
1 1 1   22   10   11 o   6.1521   1.1905   45.284   22.093  109.082   30.637 -23.8290   31.888   8.9964   1.7658   3.3077   1.5973 5.688688 2.381053 
1 1 1   22   11    0 o   2.8423   1.9597 -14.7644   37.117   0.0000   0.0000 -14.7644   37.117   2.8423   1.9597   2.8423   1.9597 -0.000000 0.000000 
1 1 1   22   11    1 o   4.8721   1.3908   24.812   23.487   43.380   28.133 -17.9000   42.669   5.6641   1.9966   4.0801   1.9367 1.584003 2.781559 
1 1 1   22   11    2 o   4.0461   1.2292   4.0083   19.564 -23.8200   30.361   23.769   25.584   3.3957   1.6180   4.6965   1.8510 -1.300766 2.458453 
1 1 1   22   11    3 f   6.8312   1.9395   60.407   27.735   60.407   27.735   0.0000   0.0000   6.8312   1.9395  ?   ?       ?      ? 
1 1 1   22   11    4 o   4.0911   1.2279   3.6893   18.391   25.700   27.304 -14.5878   24.881   4.8957   1.9175   3.2865   1.5344 1.609195 2.455849 
1 1 1   22   11    5 o   4.7318   2.0405   17.000   35.130   17.000   35.130   0.0000   0.0000   4.7318   2.0405  ?   ?       ?      ? 
1 1 1   22   11    6 o   6.7926   1.1377   56.369   15.355   73.745   23.132   42.680   20.532   7.7969   1.5380   5.7884   1.6768 2.008505 2.275314 
1 1 1   22   11    7 o   5.4613   1.3232   34.309   17.397   17.209   21.148   70.112   30.600   4.0759   1.6566   6.8467   2.0637 -2.770833 2.646364 
1 1 1   22   11    8 o   5.0912   1.4629   29.951   20.484   52.700   41.968   22.837   23.469   5.7317   2.3321   4.4506   1.7668 1.281084 2.925802 
1 1 1   22   11    9 f   5.4079   1.2457   37.712   17.362   61.768   24.708   14.249   24.402   6.7528   1.7976   4.0630   1.7250 2.689854 2.491422 
1 1 1   22   11   10 f   5.7581   1.3794   51.169   19.582   40.030   31.093   58.491   25.210   5.1431   2.0362   6.3732   1.8614 -1.230175 2.758796 
1 1 1   22   12    0 o   4.0740   1.7064   19.696   27.372 -15.0000   40.019   50.199   37.523   2.9945   2.0571   5.1535   2.7231 -0.000000 0.000000 
1 1 1   22   12    1 o   3.8554   1.1998   3.3332   18.000  -1.5473   26.595   7.4593   24.453   3.7560   1.6896   3.9549   1.7039 -0.1989269 2.399573 
1 1 1   22   12    2 o   4.3699   1.2291   7.7245   19.075 -27.1852   27.386   40.617   26.583   3.1360   1.5056   5.6038   1.9430 -2.467849 2.458099 
1 1 1   22   12    3 o   4.2314   1.7329   16.170   23.361   0.0000   0.0000   16.170   23.361  ?   ?    4.2314   1.7329      ?      ? 
1 1 1   22   12    4 o   5.0308   1.3782   32.391   20.209   22.650   30.218   40.274   27.183   4.6342   1.9409   5.4274   1.9572 -0.7931204 2.756406 
1 1 1   22   12    5 o   5.1902   1.3177   32.555   19.793   4.4827   27.410   63.144   28.612   3.8183   1.7167   6.5621   1.9995 -2.743823 2.635339 
1 1 1   22   12    6 o   5.7949   1.2200   48.754   16.901   61.507   20.723   23.415   29.211   7.0261   1.5190   4.5636   1.9095 2.462413 2.439977 
1 1 1   22   12    7 o   4.1987   1.7403   17.114   23.940   17.114   23.940   0.0000   0.0000   4.1987   1.7403  ?   ?       ?      ? 
1 1 1   22   12    8 o   2.9779   1.4505 -31.4279   27.822   0.0000   0.0000 -31.4279   27.822  ?   ?    2.9779   1.4505      ?      ? 
1 1 1   22   12    9 o   3.2638   1.0856  -9.9631   17.991  -8.5794   23.551 -11.9022   27.880   3.1839   1.4886   3.3436   1.5807 -0.1596427 2.171299 
1 1 1   22   13    0 o   5.1816   2.9164   61.400   45.937   61.400   45.937   0.0000   0.0000   5.1816   2.9164   5.1816   2.9164 -0.000000 0.000000 
1 1 1   22   13    1 o   3.8177   1.2728  -6.3843   23.275  -9.9000   43.605  -4.9835   27.524   4.0894   1.9459   3.5459   1.6412 0.5434744 2.545619 
1 1 1   22   13    2 o   5.6712   1.4173   44.455   20.776   25.732   27.344   70.021   31.954   4.5990   1.8781   6.7434   2.1231 -2.144406 2.834543 
1 1 1   22   13    3 o   5.4174   1.4799   31.083   19.932   79.433   41.695   16.761   22.693   6.7247   2.4242   4.1100   1.6982 2.614709 2.959852 
1 1 1   22   13    4 f   6.2282   1.2424   52.030   16.242   47.074   23.698   56.420   22.303   5.8717   1.8251   6.5847   1.6862 -0.7130451 2.484795 
1 1 1   22   13    5 o   4.1438   1.3157   8.0536   22.339   4.0000   36.472   10.488   28.261   4.1984   1.9235   4.0892   1.7956 0.1092129 2.631359 
1 1 1   22   13    6 o   5.0246   1.4077   27.891   25.913 -30.0210   42.105   63.199   32.876   3.7127   1.8029   6.3365   2.1623 -2.623809 2.815330 
1 1 1   22   13    7 o   5.2821   1.4523   42.999   22.062   44.832   29.650   40.726   33.024   5.3992   2.0270   5.1649   2.0804 0.2343225 2.904577 
1 1 1   22   14    0 o   2.2902   1.6479 -49.2000   37.061 -49.2000   37.061   0.0000   0.0000   2.2902   1.6479   2.2902   1.6479 -0.000000 0.000000 
1 1 1   22   14    1 o   7.3304   1.5612   71.492   22.008  113.391   45.132   58.420   25.208   8.1389   2.5168   6.5220   1.8482 1.616870 3.122487 
1 1 1   22   14    2 f   6.4802   1.2414   61.639   18.149   33.251   29.967   78.083   22.808   4.9822   1.9905   7.9783   1.4840 -2.996049 2.482849 
1 1 1   22   14    3 o   7.3893   1.4815   82.068   22.946   84.939   31.375   78.765   33.646   7.6542   2.0201   7.1244   2.1677 0.5297995 2.963056 
1 1 1   22   14    4 f   3.8512   1.1835   9.2170   17.566   19.099   22.993  -4.6358   27.224   4.1867   1.7174   3.5157   1.6290 0.6710207 2.367073 
1 1 1   22   14    5 o   5.3412   1.4663   15.378   20.969 -10.1921   23.688  108.000   45.083   3.1493   1.4789   7.5331   2.5323 -4.383794 2.932537 
1 1 1   22   14    6 o   5.6537   1.4698   49.767   21.794   55.673   32.137   44.738   29.655   5.8886   2.1274   5.4187   2.0286 0.4699540 2.939567 
1 1 1   22   15    1 o   3.8420   1.7358   5.8003   28.428   5.8003   28.428   0.0000   0.0000   3.8420   1.7358  ?   ?       ?      ? 
1 1 1   22   15    2 f   6.4476   1.4891   66.435   22.491   75.505   31.013   56.374   32.665   7.0128   2.0693   5.8824   2.1418 1.130417 2.978111 
1 1 1   23    0    1 o   5.5890   2.7299   56.200   36.039   56.200   36.039   0.0000   0.0000   5.5890   2.7299   5.5890   2.7299 -0.000000 0.000000 
1 1 1   23    0    2 o   5.5961   2.5463   53.968   30.881   0.0000   0.0000   53.968   30.881   5.5961   2.5463   5.5961   2.5463 -0.000000 0.000000 
1 1 1   23    0    3 o   3.1185   2.1017  -4.2325   37.807  -4.2325   37.807   0.0000   0.0000   3.1185   2.1017   3.1185   2.1017 -0.000000 0.000000 
1 1 1   23    0    4 o   3.0588   2.0856 -12.2000   39.446 -12.2000   39.446   0.0000   0.0000   3.0588   2.0856   3.0588   2.0856 -0.000000 0.000000 
1 1 1   23    0    5 o   2.1935   1.5340 -20.9875   24.953 -20.9875   24.953   0.0000   0.0000   2.1935   1.5340   2.1935   1.5340 -0.000000 0.000000 
1 1 1   23    0    6 o   3.9609   1.7925   18.041   32.677   0.3000   47.214   34.352   45.271   3.5211   2.3658   4.4007   2.6934 -0.000000 0.000000 
1 1 1   23    0    7 o   2.2436   1.6432 -95.8000   47.106   0.0000   0.0000 -95.8000   47.106   2.2436   1.6432   2.2436   1.6432 -0.000000 0.000000 
1 1 1   23    0    9 o   3.2673   2.2091  -6.7000   42.398  -6.7000   42.398   0.0000   0.0000   3.2673   2.2091   3.2673   2.2091 -0.000000 0.000000 
1 1 1   23    0   10 o   2.8889   2.0191 -25.4000   43.048 -25.4000   43.048   0.0000   0.0000   2.8889   2.0191   2.8889   2.0191 -0.000000 0.000000 
1 1 1   23    0   11 o   3.4497   1.6131   4.1177   29.670 -20.9000   40.938   31.800   43.063   2.8131   1.9668   4.0862   2.5572 -0.000000 0.000000 
1 1 1   23    0   12 o   4.0841   1.7758   30.968   27.719   15.946   55.424   35.979   32.010   3.8816   2.5941   4.2867   2.4257 -0.000000 0.000000 
1 1 1   23    0   13 o   7.2907   2.5344   84.534   33.377   84.534   33.377   0.0000   0.0000   7.2907   2.5344   7.2907   2.5344 -0.000000 0.000000 
1 1 1   23    1    0 o   3.9066   2.5153   16.044   45.255   0.0000   0.0000   16.044   45.255   3.9066   2.5153   3.9066   2.5153 -0.000000 0.000000 
1 1 1   23    1    1 o   6.4729   1.5903   57.068   25.109   70.600   38.283   46.853   33.263   7.0085   2.3334   5.9373   2.1614 1.071129 3.180607 
1 1 1   23    1    2 o   3.9049   1.1732   9.3300   15.516   9.0058   19.430   9.9005   25.778   3.7239   1.5577   4.0859   1.7548 -0.3620241 2.346411 
1 1 1   23    1    3 o   4.0652   1.2622   7.1095   17.553   8.8587   35.302   6.5350   20.231   4.4647   1.9815   3.6657   1.5639 0.7990260 2.524300 
1 1 1   23    1    4 o   4.7762   1.9981   18.554   31.974   18.554   31.974   0.0000   0.0000   4.7762   1.9981  ?   ?       ?      ? 
1 1 1   23    1    5 o   4.6913   2.0363   12.008   35.450   12.008   35.450   0.0000   0.0000   4.6913   2.0363  ?   ?       ?      ? 
1 1 1   23    1    6 o   3.4059   1.5406  -3.6127   22.472  -3.6127   22.472   0.0000   0.0000   3.4059   1.5406  ?   ?       ?      ? 
1 1 1   23    1    7 f   4.8100   1.3673   27.458   21.073   45.154   29.930   10.061   29.675   5.5272   2.0441   4.0927   1.8166 1.434491 2.734629 
1 1 1   23    1    8 o   3.6829   1.1551   3.3897   16.927   4.0068   23.272   2.6964   24.666   3.6688   1.6195   3.6969   1.6476 -0.2815437E-01 2.310294 
1 1 1   23    1    9 o   6.5753   1.5815   34.781   21.099  118.300   50.099   16.774   23.263   8.8131   2.6371   4.3375   1.7464 4.475634 3.162922 
1 1 1   23    1   10 o   6.9883   1.3066   73.230   20.031   85.015   22.956   35.632   41.004   8.6359   1.3291   5.3407   2.2501 3.295165 2.613282 
1 1 1   23    1   11 o   5.4385   1.3979   41.018   19.206   33.338   24.322   53.742   31.305   4.9671   1.8415   5.9099   2.1037 -0.9428043 2.795860 
1 1 1   23    1   12 o   3.7332   1.1700   0.2743   18.971 -31.0111   30.861   19.276   24.051   3.1859   1.5463   4.2806   1.7562 -1.094740 2.339934 
1 1 1   23    1   13 f   5.8627   1.7445   65.048   35.049   39.962   46.564   97.839   53.237   5.0920   2.2670   6.6335   2.6521 -1.541494 3.488969 
1 1 1   23    2    0 o   7.3821   2.8957   89.800   40.953   89.800   40.953   0.0000   0.0000   7.3821   2.8957   7.3821   2.8957 -0.000000 0.000000 
1 1 1   23    2    1 o   3.1247   1.4774 -18.0152   24.371   0.0000   0.0000 -18.0152   24.371  ?   ?    3.1247   1.4774      ?      ? 
1 1 1   23    2    2 f   5.7499   1.5883   43.798   27.376   62.600   38.668   24.903   38.764   6.4781   2.3346   5.0218   2.1542 1.456244 3.176611 
1 1 1   23    2    3 o   4.3298   1.9862  -4.5000   39.061  -4.5000   39.061   0.0000   0.0000   4.3298   1.9862  ?   ?       ?      ? 
1 1 1   23    2    4 o   2.9665   1.4420 -37.4875   27.121   0.0000   0.0000 -37.4875   27.121  ?   ?    2.9665   1.4420      ?      ? 
1 1 1   23    2    5 o   5.4484   1.5019   31.626   20.147   41.800   45.740   29.177   22.441   5.8802   2.4183   5.0166   1.7816 0.8635216 3.003751 
1 1 1   23    2    6 o   3.5448   1.1653 -12.3255   20.473 -31.3990   31.814   1.1569   26.748   3.2994   1.5938   3.7903   1.7005 -0.4908288 2.330674 
1 1 1   23    2    7 o   3.4222   1.6016  -9.2008   27.381  -9.2008   27.381   0.0000   0.0000   3.4222   1.6016  ?   ?       ?      ? 
1 1 1   23    2    8 o   4.4970   1.2975   18.764   19.398   30.323   24.630  -0.1190   31.479   4.9854   1.8522   4.0086   1.8174 0.9767251 2.594907 
1 1 1   23    2    9 o   4.7780   1.3292   18.782   18.945   3.9063   24.291   41.882   30.269   3.8314   1.6740   5.7245   2.0652 -1.893058 2.658428 
1 1 1   23    2   10 o   5.5593   1.5989   25.289   21.357   94.300   53.646   12.293   23.281   7.1091   2.7132   4.0095   1.6926 3.099543 3.197860 
1 1 1   23    2   11 o   5.1183   1.4582   35.420   23.538   21.527   33.400   49.127   33.176   4.5745   1.9811   5.6622   2.1402 -1.087670 2.916326 
1 1 1   23    2   12 o   5.7714   1.1797   39.026   20.460 -21.3208   30.557   88.068   27.547   3.3410   1.6004   8.2018   1.7336 -4.860817 2.359367 
1 1 1   23    2   13 o   3.8630   1.8396 -10.2000   39.129 -10.2000   39.129   0.0000   0.0000   3.8630   1.8396  ?   ?       ?      ? 
1 1 1   23    3    0 o   3.4476   2.2260   10.630   35.779   0.0000   0.0000   10.630   35.779   3.4476   2.2260   3.4476   2.2260 -0.000000 0.000000 
1 1 1   23    3    1 o   4.4821   2.0208   5.3000   38.297   5.3000   38.297   0.0000   0.0000   4.4821   2.0208  ?   ?       ?      ? 
1 1 1   23    3    2 o   4.9467   1.2426   27.475   16.404   12.601   23.993   40.529   22.477   4.1738   1.7371   5.7196   1.7774 -1.545884 2.485298 
1 1 1   23    3    3 o   4.9837   1.3310   27.099   18.050   25.026   24.229   29.684   27.057   4.8309   1.8282   5.1365   1.9348 -0.3055878 2.661925 
1 1 1   23    3    4 o   4.6905   1.2661   23.494   16.028   29.485   17.698  -3.8388   37.802   5.0319   1.5793   4.3490   1.9794 0.6829400 2.532223 
1 1 1   23    3    5 o   8.7554   2.3456  109.600   41.902  109.600   41.902   0.0000   0.0000   8.7554   2.3456  ?   ?       ?      ? 
1 1 1   23    3    6 o   3.6530   1.2023 -11.2450   22.223   6.7022   26.692 -51.8000   40.124   3.9213   1.7325   3.3847   1.6676 0.5365648 2.404639 
1 1 1   23    3    7 o   4.4911   1.4509   13.574   29.017   10.532   39.869   17.000   42.314   4.3870   2.0103   4.5952   2.0925 -0.2082353 2.901711 
1 1 1   23    3    8 o   5.0756   1.2902   25.985   20.146   53.483   26.410 -12.2827   31.155   6.4255   1.9128   3.7256   1.7319 2.699977 2.580371 
1 1 1   23    3    9 o   4.8143   1.2986   21.714   17.215   10.062   21.536   42.333   28.650   3.9134   1.6387   5.7152   2.0148 -1.801847 2.597108 
1 1 1   23    3   10 o   4.4708   1.2288   23.533   16.019   28.712   21.129   16.533   24.566   4.7542   1.7239   4.1875   1.7515 0.5667009 2.457564 
1 1 1   23    3   11 o   4.8807   1.3582   27.226   21.421   1.3378   31.420   49.706   29.280   3.9330   1.7956   5.8283   2.0381 -1.895324 2.716311 
1 1 1   23    3   12 o   6.8187   1.5275   59.973   22.498  119.000   42.083   36.351   26.622   8.5402   2.3767   5.0973   1.9193 3.442936 3.054916 
1 1 1   23    4    0 o   2.6874   1.7933  -3.8552   26.315   0.0000   0.0000  -3.8552   26.315   2.6874   1.7933   2.6874   1.7933 -0.000000 0.000000 
1 1 1   23    4    1 o   4.4345   2.0115  -1.4000   38.629  -1.4000   38.629   0.0000   0.0000   4.4345   2.0115  ?   ?       ?      ? 
1 1 1   23    4    3 o   6.6080   1.4887   56.506   22.248   49.398   30.750   64.315   32.229   6.2068   2.0914   7.0092   2.1191 -0.8023639 2.977345 
1 1 1   23    4    4 f   4.5553   1.3188   16.736   19.062   7.4948   24.886   29.854   29.652   3.9932   1.7197   5.1174   1.9999 -1.124230 2.637614 
1 1 1   23    4    5 o   4.6750   1.4112   20.096   23.573   11.123   34.059   28.348   32.661   4.3988   1.9496   4.9511   2.0407 -0.5523024 2.822323 
1 1 1   23    4    6 o   4.2503   1.1987   20.469   15.820   6.6038   27.797   27.112   19.240   3.8922   1.7408   4.6085   1.6483 -0.7163360 2.397357 
1 1 1   23    4    7 o   3.5468   1.1635  -9.3616   18.963 -16.1602   23.974   1.9988   30.991   3.1044   1.4671   3.9892   1.8064 -0.8847971 2.327087 
1 1 1   23    4    8 o   5.0616   1.5057   18.277   20.069   48.000   49.307   12.375   21.972   6.0554   2.5028   4.0678   1.6749 1.987628 3.011489 
1 1 1   23    4    9 o   4.9225   1.2633   11.464   20.632 -34.2744   28.289   63.435   30.155   3.0464   1.4790   6.7986   2.0485 -3.752213 2.526644 
1 1 1   23    4   10 o   5.1644   1.4388   29.860   18.840   19.955   21.400   63.979   39.718   4.2201   1.6834   6.1087   2.3338 -1.888551 2.877567 
1 1 1   23    4   11 f   5.0849   1.3355   35.198   20.880   50.249   24.335  -6.8000   40.650   6.0590   1.8436   4.1108   1.9327 1.948159 2.670943 
1 1 1   23    4   12 o   7.5993   1.2587   79.724   19.116   61.636   27.307   97.108   26.770   6.4768   1.9489   8.7218   1.5934 -2.244966 2.517354 
1 1 1   23    5    0 o   4.1809   1.6360   21.217   26.262   52.300   32.139 -41.2420   45.558   5.5377   2.5935   2.8241   1.9949 -0.000000 0.000000 
1 1 1   23    5    1 o   3.2909   1.1244 -37.8408   22.630 -69.1960   37.974 -20.5718   28.181   3.1921   1.5818   3.3897   1.5984 -0.1976070 2.248759 
1 1 1   23    5    2 o   8.2909   1.2666   86.833   21.268  119.283   29.507   51.749   30.681   10.293   1.4333   6.2886   2.0887 4.004609 2.533157 
1 1 1   23    5    3 o   4.2477   1.2188   13.217   18.415 -44.7000   39.449   29.355   20.824   3.5477   1.7279   4.9476   1.7195 -1.399885 2.437627 
1 1 1   23    5    4 o   4.5631   1.3887   18.426   22.188   5.8073   42.223   23.240   26.079   4.5214   2.0708   4.6048   1.8508 -0.8336687E-01 2.777358 
1 1 1   23    5    5 f   4.4048   1.8719   19.993   28.782   19.993   28.782   0.0000   0.0000   4.4048   1.8719  ?   ?       ?      ? 
1 1 1   23    5    6 o   4.1315   1.8571   8.0352   32.060   0.0000   0.0000   8.0352   32.060  ?   ?    4.1315   1.8571      ?      ? 
1 1 1   23    5    7 o   5.5293   1.6218   33.835   29.626   20.375   40.332   49.609   43.662   5.0186   2.1752   6.0401   2.4061 -1.021482 3.243543 
1 1 1   23    5    8 o   5.0886   1.3243   30.914   17.724   30.434   24.764   31.418   25.378   5.0584   1.8613   5.1188   1.8842 -0.6039047E-01 2.648532 
1 1 1   23    5    9 o   3.6606   1.2249  -9.6188   19.701 -10.7949   22.337  -5.5000   41.801   3.1190   1.4554   4.2021   1.9705 -1.083090 2.449744 
1 1 1   23    5   10 o   6.1607   1.6146   31.990   21.514  135.144   53.461   12.057   23.501   8.3817   2.7558   3.9396   1.6833 4.442007 3.229201 
1 1 1   23    5   11 o   4.8729   1.3232   29.377   17.742   22.005   22.550   41.355   28.745   4.3728   1.7332   5.3730   2.0000 -1.000219 2.646482 
1 1 1   23    5   12 o   6.4367   1.3639   57.719   18.070   49.302   22.017   75.091   31.631   5.9600   1.7392   6.9133   2.1014 -0.9533210 2.727785 
1 1 1   23    6    0 o   2.7411   1.8768 -12.0000   32.697 -12.0000   32.697   0.0000   0.0000   2.7411   1.8768   2.7411   1.8768 -0.000000 0.000000 
1 1 1   23    6    2 o   4.2030   1.2397   8.1468   19.575   32.798   26.236 -22.8086   29.400   5.0882   1.9074   3.3179   1.5840 1.770385 2.479398 
1 1 1   23    6    3 o   4.8970   1.4907   23.753   28.167   45.500   37.161  -5.6105   43.182   5.5539   2.2174   4.2402   1.9930 1.313679 2.981444 
1 1 1   23    6    4 o   3.6261   1.2424 -27.9608   27.888 -31.0053   39.718 -25.0000   39.168   3.5903   1.7452   3.6619   1.7688 -0.7157135E-01 2.484848 
1 1 1   23    6    5 f   4.2567   1.2712   11.647   19.295  -6.4966   25.655   35.276   29.277   3.4265   1.5854   5.0869   1.9874 -1.660398 2.542330 
1 1 1   23    6    6 o   4.2320   1.3349   2.6781   23.469   14.666   30.777 -13.9770   36.277   4.5107   1.9267   3.9534   1.8481 0.5572381 2.669791 
1 1 1   23    6    7 o   5.8121   1.4954   36.790   20.320   66.145   39.960   26.551   23.599   6.7766   2.3804   4.8477   1.8106 1.928930 2.990754 
1 1 1   23    6    8 o   4.6879   1.2933   24.278   18.272   34.996   24.455   10.733   27.491   5.2212   1.8593   4.1545   1.7982 1.066687 2.586623 
1 1 1   23    6    9 o   5.0797   1.4952   34.482   24.208   27.701   30.078   46.951   40.787   4.7158   1.9524   5.4437   2.2652 -0.7278643 2.990488 
1 1 1   23    6   10 o   3.4892   1.1344  -4.5013   18.024  -9.9872   28.416  -0.8088   23.313   3.5019   1.6366   3.4766   1.5712 0.2534509E-01 2.268705 
1 1 1   23    6   11 o   4.5114   1.2837   25.076   17.760   24.875   24.837   25.286   25.404   4.4981   1.8068   4.5246   1.8239 -0.2655172E-01 2.567327 
1 1 1   23    7    0 o   5.2811   2.2987   47.558   25.170   47.558   25.170   0.0000   0.0000   5.2811   2.2987   5.2811   2.2987 -0.000000 0.000000 
1 1 1   23    7    1 o   4.7656   1.4566   26.594   24.922   26.379   31.255   26.970   41.297   4.6857   1.9688   4.8456   2.1472 -0.1598330 2.913178 
1 1 1   23    7    2 o   3.2642   1.4835  -2.0706   21.141  -2.0706   21.141   0.0000   0.0000   3.2642   1.4835  ?   ?       ?      ? 
1 1 1   23    7    3 o   3.7565   1.1978   4.1545   18.552   13.232   20.899 -29.6000   40.299   3.8713   1.6171   3.6417   1.7674 0.2296147 2.395525 
1 1 1   23    7    4 o   4.4912   1.3864   15.125   19.507   13.820   21.599   20.900   45.426   4.0192   1.6584   4.9631   2.2222 -0.9438725 2.772817 
1 1 1   23    7    5 o   4.5364   1.4245   7.2485   21.941   2.3010   24.972   24.000   45.950   3.8055   1.6788   5.2674   2.3018 -1.461941 2.849015 
1 1 1   23    7    6 o   5.5272   1.5097   32.109   23.751   14.612   30.155   60.700   38.547   4.5062   1.9156   6.5482   2.3340 -2.041953 3.019443 
1 1 1   23    7    7 o   4.2279   1.3599   2.0212   24.885  -8.7000   41.443   8.0664   31.120   4.2246   1.9750   4.2311   1.8700 -0.6581783E-02 2.719838 
1 1 1   23    7    9 o   4.0094   1.2994   1.7203   22.338  -0.5249   27.369   6.2000   38.659   3.6984   1.6836   4.3204   1.9798 -0.6220431 2.598849 
1 1 1   23    7   10 f   5.0332   1.2896   28.887   20.160  -7.3987   29.492   60.716   27.621   3.5880   1.6736   6.4783   1.9625 -2.890243 2.579243 
1 1 1   23    7   11 o   4.1809   1.2388   15.549   19.995 -30.6116   37.824   33.451   23.555   3.4658   1.6888   4.8960   1.8128 -1.430127 2.477596 
1 1 1   23    8    0 f   3.4934   2.2974   9.5477   40.677   0.0000   0.0000   9.5477   40.677   3.4934   2.2974   3.4934   2.2974 -0.000000 0.000000 
1 1 1   23    8    1 o   5.5430   1.5929   41.880   27.629   35.900   37.851   48.700   40.421   5.3049   2.1927   5.7810   2.3111 -0.4760752 3.185754 
1 1 1   23    8    2 f   4.6369   2.0975   7.8000   41.656   0.0000   0.0000   7.8000   41.656  ?   ?    4.6369   2.0975      ?      ? 
1 1 1   23    8    3 o   6.5589   1.6296   45.996   29.077   6.2995   36.693  113.000   47.671   4.4878   2.0041   8.6300   2.5701 -4.142176 3.259166 
1 1 1   23    8    4 o   3.6478   1.1349  -2.3198   17.503 -65.1604   37.856   14.767   19.740   3.2118   1.5893   4.0839   1.6207 -0.8721199 2.269896 
1 1 1   23    8    5 o   5.1422   1.3738   31.157   19.499   37.944   27.665   24.458   27.486   5.4806   1.9748   4.8037   1.9105 0.6769128 2.747653 
1 1 1   23    8    6 o   4.6981   1.4391   12.143   23.529  -3.0567   28.497   44.700   41.706   3.7514   1.7117   5.6447   2.3139 -1.893353 2.878218 
1 1 1   23    8    7 o   5.3749   1.4692   37.859   19.900   58.467   40.942   31.484   22.770   5.8753   2.3332   4.8746   1.7862 1.000633 2.938436 
1 1 1   23    8    8 f   5.9861   1.2429   36.648   21.642  100.511   31.858 -18.0833   29.492   8.6068   1.9014   3.3655   1.6011 5.241274 2.485770 
1 1 1   23    8    9 o   5.6684   1.2716   42.306   15.922   53.601   25.541   35.127   20.363   6.1774   1.8905   5.1593   1.7010 1.018084 2.543147 
1 1 1   23    8   10 f   3.6351   1.6930  -4.1859   29.998   0.0000   0.0000  -4.1859   29.998  ?   ?    3.6351   1.6930      ?      ? 
1 1 1   23    9    0 o   6.2193   2.0021   68.940   29.867   92.300   41.254   43.211   43.295   7.6331   2.8837   4.8055   2.7782 -0.000000 0.000000 
1 1 1   23    9    1 o   6.0249   1.3806   45.128   19.809   28.470   27.167   64.039   28.947   5.0253   1.9277   7.0245   1.9769 -1.999213 2.761206 
1 1 1   23    9    2 o   4.6398   1.9248   18.956   29.322   18.956   29.322   0.0000   0.0000   4.6398   1.9248  ?   ?       ?      ? 
1 1 1   23    9    3 o   6.0443   1.4216   47.832   20.020   42.237   26.803   54.893   30.111   5.7139   1.9524   6.3748   2.0668 -0.6609278 2.843126 
1 1 1   23    9    4 o   4.4732   1.3133   17.457   20.489 -16.7000   39.518   30.016   23.962   3.9878   1.8842   4.9586   1.8299 -0.9707687 2.626581 
1 1 1   23    9    5 o   4.4731   1.4088   12.076   26.658   28.900   33.791 -15.6503   43.381   4.8947   2.0513   4.0514   1.9315 0.8432736 2.817532 
1 1 1   23    9    6 o   5.5522   1.2352   37.504   17.434   71.588   26.411   11.183   23.209   7.2320   1.8257   3.8724   1.6641 3.359607 2.470352 
1 1 1   23    9    7 f   5.1899   1.5269   22.677   21.394   9.2693   23.840   78.153   48.493   3.8638   1.6735   6.5159   2.5545 -2.652179 3.053856 
1 1 1   23    9    8 o   3.3679   1.1006  -8.8772   18.208   6.1821   22.012 -41.5097   32.403   3.6378   1.5914   3.0980   1.5208 0.5398214 2.201195 
1 1 1   23    9    9 o   4.8651   1.2478   8.8192   19.300 -30.3605   24.279   76.080   31.811   2.7476   1.3420   6.9826   2.1041 -4.234974 2.495573 
1 1 1   23   10    0 o   3.1435   1.5088  -6.3331   28.793 -21.8000   45.449   4.0356   37.213   3.0190   2.1020   3.2679   2.1651 -0.000000 0.000000 
1 1 1   23   10    1 o   4.1137   1.2228   13.510   17.292   20.588   21.073  -1.0796   30.255   4.3458   1.6894   3.8816   1.7682 0.4641321 2.445557 
1 1 1   23   10    2 o   6.1249   1.4673   57.909   23.724   28.000   41.904   72.018   28.781   5.0196   2.1957   7.2302   1.9469 -2.210584 2.934591 
1 1 1   23   10    3 f   3.6979   1.1647   3.5794   17.664  -6.1633   26.985   10.884   23.366   3.5051   1.6233   3.8907   1.6708 -0.3855977 2.329501 
1 1 1   23   10    4 f   4.2628   1.2587   15.553   19.244  -5.4471   28.421   33.332   26.150   3.5761   1.6596   4.9495   1.8930 -1.373426 2.517472 
1 1 1   23   10    5 o   3.7588   1.8008 -20.2000   38.709 -20.2000   38.709   0.0000   0.0000   3.7588   1.8008  ?   ?       ?      ? 
1 1 1   23   10    6 o   4.7500   1.3629   23.851   20.740   7.9481   27.732   44.035   31.242   3.9863   1.7633   5.5138   2.0786 -1.527445 2.725786 
1 1 1   23   10    7 o   5.3658   1.2957   30.171   19.081   75.254   30.409   0.8930   24.506   7.1662   2.0296   3.5654   1.6111 3.600800 2.591326 
1 1 1   23   10    8 o   6.5411   1.5849   66.215   23.040   93.700   44.017   55.844   27.040   6.9878   2.4938   6.0944   1.9567 0.8933711 3.169822 
1 1 1   23   11    0 f   3.4405   1.5022 -15.8310   26.577 -99.1000   40.031   49.805   35.541   1.9610   1.4436   4.9200   2.6349 -0.000000 0.000000 
1 1 1   23   11    1 o   7.4698   1.5953   79.232   25.490   53.074   31.214  131.600   44.165   5.8980   2.1005   9.0415   2.4017 -3.143481 3.190650 
1 1 1   23   11    2 o   6.6660   1.5973   53.011   18.987  111.600   52.889   44.343   20.343   7.5133   2.7269   5.8187   1.6642 1.694532 3.194619 
1 1 1   23   11    3 o   4.4326   1.4287   9.0135   27.992   17.000   40.449   1.6733   38.778   4.6420   2.0863   4.2233   1.9524 0.4186902 2.857334 
1 1 1   23   11    4 o   4.4947   1.3385   7.5941   19.048   53.300   36.730  -9.2204   22.278   5.8414   2.2413   3.1480   1.4638 2.693355 2.676907 
1 1 1   23   11    5 o   4.1443   1.3648  -0.2620   27.564  -1.0827   38.511   0.6000   39.469   4.1103   1.9156   4.1782   1.9446 -0.6796122E-01 2.729679 
1 1 1   23   11    6 f   4.1706   1.2510   17.010   18.384   7.3285   29.550   23.123   23.481   3.9546   1.7797   4.3866   1.7587 -0.4320273 2.502069 
1 1 1   23   11    7 o   6.0342   1.7263   71.588   33.107   56.600   48.977   84.200   44.926   5.5238   2.3956   6.5445   2.4864 -1.020696 3.452691 
1 1 1   23   12    0 o   6.5143   3.1011   87.602   46.146   0.0000   0.0000   87.602   46.146   6.5143   3.1011   6.5143   3.1011 -0.000000 0.000000 
1 1 1   23   12    1 o   4.2730   1.2654   16.426   18.132   7.0074   23.788   29.483   28.010   3.7506   1.6471   4.7955   1.9214 -1.044956 2.530796 
1 1 1   23   12    2 o   4.9026   1.5426   28.078   30.390   25.800   46.132   29.824   40.394   4.8857   2.2089   4.9196   2.1538 -0.3387642E-01 3.085142 
1 1 1   23   12    3 o   7.2913   2.0233   78.293   30.545   0.0000   0.0000   78.293   30.545  ?   ?    7.2913   2.0233      ?      ? 
1 1 1   23   12    4 o   4.0422   1.9229  -7.0869   42.515  -7.0869   42.515   0.0000   0.0000   4.0422   1.9229  ?   ?       ?      ? 
1 1 1   23   12    5 o   4.8210   2.1592   29.800   42.920   29.800   42.920   0.0000   0.0000   4.8210   2.1592  ?   ?       ?      ? 
1 1 1   23   13    0 o   3.2685   2.1805   7.1854   38.857   0.0000   0.0000   7.1854   38.857   3.2685   2.1805   3.2685   2.1805 -0.000000 0.000000 
1 1 1   23   13    1 o   5.4683   1.4616   44.926   21.317   58.647   34.917   36.774   26.915   5.8957   2.2024   5.0410   1.9223 0.8546944 2.923270 
1 1 1   24    0    0 o   3.6933   2.4317   3.5435   45.770   0.0000   0.0000   3.5435   45.770   3.6933   2.4317   3.6933   2.4317 -0.000000 0.000000 
1 1 1   24    0    2 o   3.8853   2.5262   20.867   47.185   0.0000   0.0000   20.867   47.185   3.8853   2.5262   3.8853   2.5262 -0.000000 0.000000 
1 1 1   24    0    3 o   6.3405   2.1328   75.063   31.756   56.100   42.622   98.725   47.610   5.2849   2.8679   7.3961   3.1576 -0.000000 0.000000 
1 1 1   24    0    4 o   3.6517   1.5898   13.465   25.708 -33.4000   47.027   33.441   30.702   2.9600   2.0778   4.3434   2.4067 -0.000000 0.000000 
1 1 1   24    0    5 o   4.8834   2.7697   45.081   41.856   0.0000   0.0000   45.081   41.856   4.8834   2.7697   4.8834   2.7697 -0.000000 0.000000 
1 1 1   24    0    6 o   3.3911   1.6064   0.2231   30.337  -0.2000   41.907   0.6890   43.972   3.3495   2.2439   3.4327   2.2993 -0.000000 0.000000 
1 1 1   24    0    7 o   6.2355   2.0117   67.705   25.753   55.980   31.076   93.410   46.012   5.5556   2.5530   6.9153   3.1097 -0.000000 0.000000 
1 1 1   24    0    8 o   4.0729   1.6689   29.612   23.962   47.248   32.848   9.5513   35.033   4.8629   2.5537   3.2828   2.1494 -0.000000 0.000000 
1 1 1   24    0    9 o   3.1340   1.4758   2.0624   25.385 -29.9226   48.120   14.396   29.882   2.9413   2.0722   3.3267   2.1021 -0.000000 0.000000 
1 1 1   24    0   10 o   3.5816   2.4641   0.7874   57.936   0.7874   57.936   0.0000   0.0000   3.5816   2.4641   3.5816   2.4641 -0.000000 0.000000 
1 1 1   24    1    0 f   3.5098   2.2900   13.800   39.255   13.800   39.255   0.0000   0.0000   3.5098   2.2900   3.5098   2.2900 -0.000000 0.000000 
1 1 1   24    1    1 o   5.1323   2.2521   34.100   44.393   0.0000   0.0000   34.100   44.393  ?   ?    5.1323   2.2521      ?      ? 
1 1 1   24    1    2 o   6.7255   1.5785   56.137   21.787  105.615   45.478   41.399   24.821   7.9207   2.5371   5.5303   1.8789 2.390402 3.157038 
1 1 1   24    1    3 o   5.0421   1.3786   30.361   19.673   34.957   23.672   20.100   35.370   5.2785   1.8334   4.8057   2.0595 0.4727473 2.757273 
1 1 1   24    1    4 o   5.3423   1.6474   24.356   32.631   15.946   42.524   36.400   50.888   4.9723   2.1923   5.7123   2.4596 -0.7400150 3.294822 
1 1 1   24    1    5 o   5.1265   1.6276   15.156   34.576   16.142   46.204   13.900   52.126   5.0753   2.2590   5.1776   2.3438 -0.1022406 3.255225 
1 1 1   24    1    6 o   7.7184   1.6159   87.737   25.275   88.437   28.598   85.240   54.024   8.4089   1.7571   7.0279   2.7125 1.380963 3.231844 
1 1 1   24    1    7 f   5.0279   1.6177   21.277   36.361  -8.3000   50.027   54.400   52.940   4.3589   2.0769   5.6969   2.4806 -1.338058 3.235303 
1 1 1   24    1    8 o   5.5470   1.4923   45.981   23.744   59.762   32.716   30.643   34.514   6.1917   2.1550   4.9023   2.0648 1.289446 2.984525 
1 1 1   24    1    9 f   4.4088   1.2805   10.406   20.964   44.921   29.344 -25.5793   29.962   5.5750   2.0300   3.2426   1.5614 2.332431 2.561023 
1 1 1   24    1   10 o   7.5095   1.2660   86.967   20.784   45.777   34.479  110.478   26.049   5.3876   2.1407   9.6313   1.3523 -4.243677 2.532032 
1 1 1   24    2    1 f   4.7221   1.5108   13.974   29.995   4.7246   38.887   27.560   47.131   4.3459   1.9893   5.0984   2.2745 -0.7525096 3.021672 
1 1 1   24    2    2 f   5.2509   1.5489   13.186   25.992 -13.1977   30.781   78.744   48.521   3.6313   1.6991   6.8704   2.5903 -3.239102 3.097806 
1 1 1   24    2    3 o   5.5733   2.1162   39.494   32.533   0.0000   0.0000   39.494   32.533  ?   ?    5.5733   2.1162      ?      ? 
1 1 1   24    2    4 f   7.1915   1.8329   75.168   33.408   56.302   42.987  103.942   53.087   6.3410   2.4266   8.0420   2.7477 -1.700968 3.665858 
1 1 1   24    2    5 o   6.2237   1.6026   41.125   24.790   93.400   46.070   19.820   29.411   7.7818   2.5582   4.6655   1.9310 3.116323 3.205169 
1 1 1   24    2    6 o   9.0551   1.5757  122.254   25.922  125.681   29.073  108.962   57.256   10.454   1.3905   7.6560   2.8280 2.798156 3.151378 
1 1 1   24    2    7 o   3.8239   1.2234   2.4076   19.987  -3.5481   27.055   9.5622   29.654   3.5715   1.6438   4.0764   1.8123 -0.5049465 2.446729 
1 1 1   24    2    8 o   5.9615   1.3993   51.363   19.496   52.806   26.817   49.746   28.394   6.0807   1.9483   5.8424   2.0091 0.2382760 2.798624 
1 1 1   24    2    9 o   4.6594   1.3470   21.627   19.474   9.2366   24.331   43.710   32.483   3.8699   1.6834   5.4488   2.1032 -1.578932 2.693951 
1 1 1   24    2   10 o   3.6880   1.6598   4.3439   25.703   0.0000   0.0000   4.3439   25.703  ?   ?    3.6880   1.6598      ?      ? 
1 1 1   24    3    0 f   3.3782   2.2684  -0.6000   43.283  -0.6000   43.283   0.0000   0.0000   3.3782   2.2684   3.3782   2.2684 -0.000000 0.000000 
1 1 1   24    3    1 o   6.1350   1.3264   36.831   21.163   95.406   33.959  -0.3627   27.060   8.4711   2.0308   3.7989   1.7070 4.672200 2.652900 
1 1 1   24    3    2 o   5.0757   1.4845   25.308   21.932   22.795   25.157   33.269   44.775   4.6677   1.8368   5.4837   2.3327 -0.8160305 2.969034 
1 1 1   24    3    3 o   5.7608   1.5612   37.560   24.902   64.176   40.791   21.747   31.441   6.6882   2.3992   4.8334   1.9982 1.854825 3.122306 
1 1 1   24    3    4 o   7.3145   1.3207   71.651   20.522   91.620   26.899   43.836   31.746   8.8077   1.5853   5.8212   2.1127 2.986521 2.641324 
1 1 1   24    3    5 o   6.1225   1.3296   49.275   17.746   44.682   29.629   51.845   22.161   5.7959   2.0484   6.4492   1.6956 -0.6533012 2.659138 
1 1 1   24    3    6 o   7.1565   1.8893   69.057   27.439   0.0000   0.0000   69.057   27.439  ?   ?    7.1565   1.8893      ?      ? 
1 1 1   24    3    7 f   5.3610   1.2378   35.742   18.575   1.6377   26.674   67.849   25.882   3.6905   1.6731   7.0316   1.8246 -3.341129 2.475570 
1 1 1   24    3    8 o   6.6907   1.4002   52.761   21.071  112.027   36.863   24.001   25.679   8.8263   2.1158   4.5551   1.8346 4.271152 2.800380 
1 1 1   24    3    9 o   5.7245   1.3498   47.407   18.791   35.264   28.159   57.157   25.231   5.0527   1.9560   6.3963   1.8605 -1.343540 2.699522 
1 1 1   24    3   10 f   3.5707   1.1696 -10.9420   21.424 -45.9956   32.708   15.395   28.352   2.9982   1.4825   4.1433   1.8094 -1.145150 2.339167 
1 1 1   24    4    0 o   3.4534   2.2218   10.200   35.221   10.200   35.221   0.0000   0.0000   3.4534   2.2218   3.4534   2.2218 -0.000000 0.000000 
1 1 1   24    4    1 o   5.5990   1.6176   25.221   28.239   73.527   48.851   0.9774   34.608   6.9297   2.6018   4.2683   1.9230 2.661439 3.235290 
1 1 1   24    4    2 o   4.1948   1.3115   1.4890   22.461   17.637   30.664 -17.2076   32.995   4.6534   1.9523   3.7363   1.7516 0.9171603 2.622957 
1 1 1   24    4    3 o   4.9252   1.3067   26.429   17.294   35.416   26.819   20.033   22.626   5.3773   1.9433   4.4731   1.7473 0.9041414 2.613347 
1 1 1   24    4    4 o   5.8003   1.4485   43.527   22.167   60.896   30.639   24.451   32.110   6.6968   2.0742   4.9039   2.0226 1.792902 2.897100 
1 1 1   24    4    5 o   4.5956   1.4394   14.205   24.220   12.422   28.621   18.700   45.455   4.2568   1.8387   4.9344   2.2152 -0.6776242 2.878835 
1 1 1   24    4    6 o   4.6822   1.4091   25.007   23.145   27.137   31.619   22.548   33.971   4.7430   1.9858   4.6214   1.9997 0.1216083 2.818163 
1 1 1   24    4    7 o   3.9116   1.7628   4.7764   29.106   0.0000   0.0000   4.7764   29.106  ?   ?    3.9116   1.7628      ?      ? 
1 1 1   24    4    8 o   4.5604   1.3138   14.550   21.409   47.997   30.438 -18.2000   30.119   5.7177   2.0697   3.4032   1.6188 2.314511 2.627553 
1 1 1   24    4    9 f   5.4701   1.5074   42.626   21.392   59.700   43.970   37.331   24.485   5.7863   2.3744   5.1538   1.8577 0.6324811 3.014760 
1 1 1   24    5    0 o   5.6188   2.4836   52.404   29.367   0.0000   0.0000   52.404   29.367   5.6188   2.4836   5.6188   2.4836 -0.000000 0.000000 
1 1 1   24    5    1 f   5.6192   1.5937   36.263   25.632   29.711   30.843   50.888   46.081   5.1367   2.0298   6.1017   2.4575 -0.9649763 3.187395 
1 1 1   24    5    2 o   6.0311   2.3810   50.002   42.401   0.0000   0.0000   50.002   42.401  ?   ?    6.0311   2.3810      ?      ? 
1 1 1   24    5    3 o   4.4554   1.4452   0.0446   28.750   4.2325   44.951  -2.8545   37.400   4.6769   2.1400   4.2339   1.9427 0.4429693 2.890313 
1 1 1   24    5    4 o   4.6530   1.4373   17.446   24.650   16.600   41.360   17.913   30.697   4.7812   2.1320   4.5248   1.9283 0.2564516 2.874678 
1 1 1   24    5    5 o   5.3592   1.4477   41.110   21.595   38.510   29.862   43.961   31.265   5.2373   2.0180   5.4812   2.0762 -0.2438359 2.895314 
1 1 1   24    5    6 o   4.9974   2.0354   34.221   32.010   34.221   32.010   0.0000   0.0000   4.9974   2.0354  ?   ?       ?      ? 
1 1 1   24    5    7 o   4.8717   1.3848   29.924   20.639   31.063   28.004   28.569   30.537   4.9135   1.9365   4.8299   1.9800 0.8363152E-01 2.769522 
1 1 1   24    5    8 o   7.9690   1.4055   88.154   21.536   82.805   26.546   98.452   36.835   7.9538   1.7189   7.9843   2.2241 -0.3048849E-01 2.810970 
1 1 1   24    5    9 o   5.4843   1.3065   37.569   21.169  -4.2600   29.800   80.183   30.078   3.6217   1.6870   7.3469   1.9954 -3.725133 2.612932 
1 1 1   24    6    0 o   3.4899   1.5788   13.428   23.486   17.285   27.437   2.8545   45.426   3.4600   2.1079   3.5198   2.3511 -0.000000 0.000000 
1 1 1   24    6    1 o   4.5204   1.3636   16.602   21.834   25.471   25.701  -6.3979   41.390   4.7549   1.8609   4.2859   1.9936 0.4689889 2.727163 
1 1 1   24    6    2 o   5.2276   1.6068   24.273   30.884   3.6000   39.476   56.892   49.586   4.4063   2.0121   6.0489   2.5057 -1.642576 3.213632 
1 1 1   24    6    3 o   5.0269   1.4845   23.103   24.949   2.0961   31.616   57.778   40.619   4.0073   1.8186   6.0465   2.3469 -2.039245 2.969013 
1 1 1   24    6    4 f   5.6918   1.3161   45.547   17.493   51.763   24.064   38.582   25.473   6.1218   1.8267   5.2617   1.8950 0.8600926 2.632115 
1 1 1   24    6    5 o   4.4537   1.2973   22.603   18.817   15.341   29.865   27.383   24.231   4.2599   1.8588   4.6476   1.8102 -0.3877053 2.594606 
1 1 1   24    6    6 o   5.0350   1.5090   27.092   28.781   55.900   38.642  -8.8000   43.133   5.9154   2.2910   4.1546   1.9647 1.760845 3.018071 
1 1 1   24    6    7 o   6.7250   1.9581   64.429   27.935   64.429   27.935   0.0000   0.0000   6.7250   1.9581  ?   ?       ?      ? 
1 1 1   24    6    8 o   3.3213   1.5444  -6.8717   24.807   0.0000   0.0000  -6.8717   24.807  ?   ?    3.3213   1.5444      ?      ? 
1 1 1   24    7    0 f   5.4694   2.8456   62.500   40.498   62.500   40.498   0.0000   0.0000   5.4694   2.8456   5.4694   2.8456 -0.000000 0.000000 
1 1 1   24    7    1 o   4.9308   1.4163   30.634   23.686   2.7560   39.537   46.241   29.582   4.2469   1.9661   5.6147   2.0392 -1.367835 2.832634 
1 1 1   24    7    2 o   4.9697   1.4632   33.056   24.617   41.106   29.163   13.100   45.915   5.3313   2.0086   4.6080   2.1282 0.7233696 2.926342 
1 1 1   24    7    3 o   3.9579   1.2515   3.5273   21.267 -17.3508   30.964   22.172   29.261   3.4296   1.6341   4.4862   1.8960 -1.056622 2.502989 
1 1 1   24    7    4 o   5.7227   1.4213   45.791   22.462   17.319   31.834   74.022   31.699   4.4045   1.9206   7.0408   2.0956 -2.636338 2.842518 
1 1 1   24    7    5 o   5.5965   2.3080   48.231   41.804   0.0000   0.0000   48.231   41.804  ?   ?    5.5965   2.3080      ?      ? 
1 1 1   24    7    6 o   5.4506   1.4433   42.795   23.394   15.900   36.439   61.655   30.513   4.4867   2.0009   6.4146   2.0806 -1.927937 2.886616 
1 1 1   24    7    7 o   6.3886   1.5370   57.516   22.276   97.600   40.437   40.051   26.692   7.5228   2.3905   5.2545   1.9326 2.268255 3.074003 
1 1 1   24    8    0 o   2.5944   1.7685  -7.4371   28.324   0.0000   0.0000  -7.4371   28.324   2.5944   1.7685   2.5944   1.7685 -0.000000 0.000000 
1 1 1   24    8    1 o   4.6443   1.2867   25.787   18.071   37.089   24.900   13.212   26.266   5.1967   1.8734   4.0918   1.7644 1.104934 2.573469 
1 1 1   24    8    2 o   3.0319   1.4645 -26.6027   26.848 -26.6027   26.848   0.0000   0.0000   3.0319   1.4645  ?   ?       ?      ? 
1 1 1   24    8    3 o   4.9092   2.2079   23.700   45.386   0.0000   0.0000   23.700   45.386  ?   ?    4.9092   2.2079      ?      ? 
1 1 1   24    8    4 o   4.1170   1.3551   0.2194   24.157   3.5435   47.670  -0.9291   28.021   4.5151   2.1132   3.7188   1.6970 0.7963727 2.710236 
1 1 1   24    8    5 o   5.9407   1.4068   52.087   19.685   53.665   25.658   49.829   30.691   6.1475   1.8971   5.7339   2.0779 0.4136786 2.813620 
1 1 1   24    8    6 o   3.5630   1.7396 -33.5645   40.708 -33.5645   40.708   0.0000   0.0000   3.5630   1.7396  ?   ?       ?      ? 
1 1 1   24    9    1 o   4.8821   1.2863   31.040   16.819   32.164   24.148   29.982   23.439   4.9424   1.8344   4.8217   1.8038 0.1207066 2.572696 
1 1 1   24    9    2 o   3.6492   1.1901 -10.7433   21.515 -40.5242   32.017   13.780   29.054   3.0919   1.5166   4.2064   1.8345 -1.114431 2.380180 
1 1 1   24    9    3 f   3.3788   1.1479 -26.5631   23.017  -6.2011   32.058 -48.2305   33.069   3.7320   1.7422   3.0257   1.4950 0.7063413 2.295701 
1 1 1   24    9    4 o   4.5251   1.4207   17.390   24.498   37.100   41.449   6.8076   30.371   5.0763   2.2026   3.9739   1.7949 1.102450 2.841341 
1 1 1   24    9    5 o   5.2424   1.4761   42.880   23.234   41.252   32.542   44.572   33.183   5.1765   2.0721   5.3083   2.1029 -0.1317925 2.952265 
1 1 1   24   10    0 o   5.4897   2.5068   55.600   29.942   55.600   29.942   0.0000   0.0000   5.4897   2.5068   5.4897   2.5068 -0.000000 0.000000 
1 1 1   24   10    1 o   3.4873   1.6450 -10.5795   29.890 -10.5795   29.890   0.0000   0.0000   3.4873   1.6450  ?   ?       ?      ? 
1 1 1   24   10    2 o   5.8896   1.3409   59.092   22.272   74.788   25.167   2.4000   47.830   7.4473   1.7238   4.3320   2.0545 3.115269 2.681898 
1 1 1   25    0    1 o   5.4863   2.9013   65.400   42.618   65.400   42.618   0.0000   0.0000   5.4863   2.9013   5.4863   2.9013 -0.000000 0.000000 
1 1 1   25    0    2 o   6.1748   2.0517   66.133   33.343   22.900   42.913  131.994   52.966   3.8396   2.4632   8.5099   3.2819 -0.000000 0.000000 
1 1 1   25    0    3 f   7.1237   3.3510  107.387   53.715   0.0000   0.0000  107.387   53.715   7.1237   3.3510   7.1237   3.3510 -0.000000 0.000000 
1 1 1   25    0    4 o   5.7026   2.0896   67.284   33.783   98.900   48.424   37.305   47.154   7.0599   3.1898   4.3454   2.7000 -0.000000 0.000000 
1 1 1   25    0    5 o   3.9177   2.3179   28.579   31.315   28.579   31.315   0.0000   0.0000   3.9177   2.3179   3.9177   2.3179 -0.000000 0.000000 
1 1 1   25    0    6 o   6.3919   2.1463   75.336   30.515   51.881   37.049  124.809   53.808   4.9334   2.6749   7.8505   3.3573 -0.000000 0.000000 
1 1 1   25    1    0 o   3.5327   1.6874   5.4675   34.315   0.8000   45.209   11.812   52.708   3.3410   2.2651   3.7245   2.5016 -0.000000 0.000000 
1 1 1   25    1    1 o   7.8245   1.8702  105.840   32.632  148.826   59.502   87.351   39.023   8.4038   2.9074   7.2451   2.3531 1.158684 3.740303 
1 1 1   25    1    2 f   4.9423   1.4916   28.892   27.850  -2.2639   46.565   46.244   34.750   4.3532   2.0533   5.5315   2.1641 -1.178324 2.983214 
1 1 1   25    1    3 f   6.1937   1.4230   51.250   22.519   20.090   30.097   90.878   33.941   4.4885   1.9110   7.8990   2.1089 -3.410537 2.845908 
1 1 1   25    1    4 f   8.7747   1.6617  132.961   32.709  160.154   41.470   88.193   53.208   10.827   1.9884   6.7227   2.6630 4.104085 3.323471 
1 1 1   25    1    5 o   7.2165   1.5170   61.150   27.201  161.425   47.196   11.277   33.284   10.182   2.3631   4.2508   1.9028 5.931381 3.033976 
1 1 1   25    1    6 o   4.6932   2.1441   21.200   44.893   0.0000   0.0000   21.200   44.893  ?   ?    4.6932   2.1441      ?      ? 
1 1 1   25    2    0 o   3.7260   1.6141   23.819   23.034   23.099   33.182   24.488   32.000   3.7053   2.2857   3.7468   2.2797 -0.000000 0.000000 
1 1 1   25    2    1 o   4.5814   1.4072   19.649   25.159  -9.0000   44.067   33.502   30.644   4.1572   1.9718   5.0057   2.0083 -0.8485303 2.814435 
1 1 1   25    2    2 o   7.0817   1.4291   82.013   27.832   11.500   46.285  121.953   34.834   4.6366   2.1397   9.5269   1.8949 -4.890320 2.858164 
1 1 1   25    2    3 f   6.0395   1.5200   56.490   25.634   77.121   33.349   26.700   40.073   7.1730   2.1527   4.9060   2.1466 2.267061 3.040066 
1 1 1   25    2    4 o   7.4735   1.4358   84.751   24.320  114.290   32.881   49.078   36.134   9.2889   1.8350   5.6581   2.2087 3.630793 2.871522 
1 1 1   25    2    5 f   6.5731   1.6997   59.768   28.737  134.356   52.197   27.326   34.424   8.3795   2.7215   4.7667   2.0369 3.612884 3.399348 
1 1 1   25    2    6 o   7.2209   1.5157   83.058   23.827   90.524   31.989   73.753   35.711   7.8261   2.0274   6.6157   2.2536 1.210414 3.031381 
1 1 1   25    3    0 o   3.1711   2.0060   12.124   27.300   12.124   27.300   0.0000   0.0000   3.1711   2.0060   3.1711   2.0060 -0.000000 0.000000 
1 1 1   25    3    1 f   5.0394   1.5556   24.858   26.762   12.221   31.547   57.300   50.545   4.2626   1.8834   5.8161   2.4764 -1.553521 3.111197 
1 1 1   25    3    2 o   6.1786   2.1883   58.864   33.833   58.864   33.833   0.0000   0.0000   6.1786   2.1883  ?   ?       ?      ? 
1 1 1   25    3    3 o   5.6723   1.5737   45.868   24.078   62.011   46.067   39.800   28.244   6.0102   2.4441   5.3344   1.9831 0.6758275 3.147456 
1 1 1   25    3    4 o   4.0648   1.3247  -4.5619   26.574 -40.5530   41.228   21.018   34.757   3.5405   1.7333   4.5890   2.0038 -1.048547 2.649428 
1 1 1   25    3    5 o   3.6318   1.7116 -10.1219   32.234 -10.1219   32.234   0.0000   0.0000   3.6318   1.7116  ?   ?       ?      ? 
1 1 1   25    4    0 f   2.4522   1.7084 -18.2551   30.145   0.0000   0.0000 -18.2551   30.145   2.4522   1.7084   2.4522   1.7084 -0.000000 0.000000 
1 1 1   25    4    1 o   8.1247   1.9179   90.144   30.663   0.0000   0.0000   90.144   30.663  ?   ?    8.1247   1.9179      ?      ? 
1 1 1   25    4    2 o   4.6563   1.4683   19.397   26.463   13.900   49.488   21.599   31.316   4.7499   2.1992   4.5627   1.9461 0.1871309 2.936660 
1 1 1   25    4    3 f   5.8884   1.3340   36.486   19.990   5.5111   24.774   94.300   33.845   3.7450   1.6611   8.0317   2.0877 -4.286642 2.667934 
1 1 1   25    4    4 o   5.3542   1.5279   26.256   25.788  -5.5849   31.465   91.400   45.007   3.7095   1.7297   6.9990   2.5191 -3.289462 3.055804 
1 1 1   25    4    5 o   5.6948   1.6681   57.396   31.732   79.400   45.869   37.200   43.944   6.3489   2.4857   5.0408   2.2253 1.308069 3.336230 
1 1 1   25    5    0 o   7.3416   2.0095   91.926   28.033  101.700   41.514   83.734   38.008   7.7786   2.8773   6.9045   2.8061 -0.000000 0.000000 
1 1 1   25    5    1 o   5.5082   1.5477   43.057   23.347   60.042   45.482   36.981   27.205   5.8660   2.4119   5.1505   1.9400 0.7154708 3.095305 
1 1 1   25    5    2 o   6.2096   1.5123   60.953   23.190   51.827   34.848   68.207   31.068   5.7170   2.1856   6.7022   2.0907 -0.9851470 3.024542 
1 1 1   25    5    3 o   3.1147   1.0493 -18.0973   18.254 -33.8493   28.969  -7.7240   23.509   2.9981   1.4647   3.2312   1.5028 -0.2331030 2.098510 
1 1 1   25    5    4 o   6.4822   2.1232   67.088   31.744   67.088   31.744   0.0000   0.0000   6.4822   2.1232  ?   ?       ?      ? 
1 1 1   25    6    0 o   3.6968   1.6341   23.387   24.805   18.600   39.226   26.576   32.019   3.6047   2.3286   3.7889   2.2931 -0.000000 0.000000 
1 1 1   25    6    1 o   6.1525   1.1060   54.433   18.191   2.8028   29.624   85.686   23.048   3.8254   1.7454   8.4796   1.3590 -4.654152 2.212087 
1 1 1   25    6    2 o   6.1638   1.5522   61.678   23.049   59.493   26.676   68.113   45.785   6.3625   1.9289   5.9651   2.4324 0.3973827 3.104419 
#END OF REFLECTIONS
