data_r4oi6sf
# 
_audit.revision_id    1_0
_audit.creation_date  2014-09-10
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4oi6 
_cell.length_a      28.3300 
_cell.length_b      67.1400 
_cell.length_c      35.0900 
_cell.angle_alpha   90.0000 
_cell.angle_beta    94.9800 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.54179 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.040 
_diffrn_reflns.pdbx_d_res_low    34.964 
_diffrn_reflns.limit_h_max       13 
_diffrn_reflns.limit_h_min       -13 
_diffrn_reflns.limit_k_max       32 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       17 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            8375 
_diffrn_reflns.pdbx_number_obs   8338 
# 
_entry.id   4oi6 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4oi6 
_symmetry.space_group_name_H-M   'P 1 21 1' 
_symmetry.Int_Tables_number      4 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'       
2 '-X,  Y+1/2,  -Z' 
# 
#
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  -13    0    1 o   48.543   3.9071   22.473   3.0686   29.356   6.8954   20.773   3.4266   52.204   6.7871   44.881   3.8726 -0.000000 0.000000 
1 1 1  -13    0    2 o   34.011   5.6048   13.167   3.0793   12.545   3.6832   14.612   5.6123   33.782   5.9711   34.240   9.4869 -0.000000 0.000000 
1 1 1  -13    0    3 o   22.960   6.8477   7.6313   4.1709   0.3991   6.3767   13.039   5.5139   14.382   9.3864   31.538   9.9729 -0.000000 0.000000 
1 1 1  -13    0    4 o   42.194   5.9217   20.676   4.3507   18.116   6.5353   22.713   5.8304   38.187   9.9219   46.202   6.4670 -0.000000 0.000000 
1 1 1  -13    0    5 o   18.149   6.9566   0.0414   4.3617   11.544   6.9812  -7.3235   5.5862   26.900   12.154   9.3976   6.7716 -0.000000 0.000000 
1 1 1  -13    0    6 o   13.339   6.3529  -1.1950   4.4074  -1.2928   7.6673  -1.1468   5.3863   14.513   9.7373   12.166   8.1622 -0.000000 0.000000 
1 1 1  -13    0    7 o   18.014   7.4030   5.0612   4.2696   3.6520   7.4059   5.7627   5.2253   17.318   10.804   18.710   10.124 -0.000000 0.000000 
1 1 1  -13    1    1 o   22.084   5.3453   4.6395   2.9586   2.3568   4.1074   7.1011   4.2653   18.680   7.4043   25.488   7.7114 -6.808157 10.69061 
1 1 1  -13    1    2 o   22.947   5.3990   5.4626   2.9242   4.4868   4.1506   6.4242   4.1204   21.512   7.6500   24.383   7.6207 -2.870876 10.79807 
1 1 1  -13    1    3 o   18.700   4.6583   3.4430   2.0621   3.9470   2.3803   1.9269   4.1282   19.267   5.7469   18.134   7.3330 1.133673 9.316666 
1 1 1  -13    1    4 o   27.862   4.0970   8.2437   2.1935   10.382   3.4065   6.7288   2.8670   30.958   5.7168   24.766   5.8701 6.191469 8.193941 
1 1 1  -13    1    5 o   25.727   5.4006   7.2513   3.0511   9.8145   4.5032   5.0761   4.1484   29.371   7.6071   22.083   7.6679 7.288418 10.80119 
1 1 1  -13    1    6 o   25.901   5.6239   7.4964   3.1923   7.6831   4.5191   7.3104   4.5101   26.184   7.9407   25.617   7.9662 0.5671520 11.24785 
1 1 1  -13    1    7 o   17.732   4.8240  -0.1037   3.0333   6.4297   4.2530  -6.8677   4.3274   23.742   7.7748   11.723   5.7127 12.01862 9.647976 
1 1 1  -13    2    1 o   56.192   2.8476   32.310   3.1759   27.476   4.4416   37.367   4.5430   51.805   4.2868   60.580   3.7496 -8.774731 5.695297 
1 1 1  -13    2    2 o   17.022   4.7651   1.9271   2.4010   0.1109   4.1821   2.8201   2.9324   16.363   7.0472   17.681   6.4158 -1.318110 9.530226 
1 1 1  -13    2    3 o   34.903   4.3870   13.095   2.9790   14.662   4.2090   11.522   4.2170   37.439   5.6211   32.368   6.7369 5.071568 8.774001 
1 1 1  -13    2    4 o   38.221   4.0864   15.362   3.1151   16.607   4.6176   14.323   4.2201   39.617   5.8277   36.825   5.7299 2.791920 8.172732 
1 1 1  -13    2    5 o   32.991   4.3159   12.609   2.4183   9.9335   4.5934   13.635   2.8444   29.523   7.7001   36.459   3.9009 -6.936249 8.631810 
1 1 1  -13    2    6 o   18.881   5.2173   1.6534   3.1139   5.4434   4.4787  -1.8930   4.3324   22.913   7.9662   14.848   6.7394 8.065309 10.43455 
1 1 1  -13    2    7 o   23.232   5.5584   6.1792   3.0742   6.2155   4.3425   6.1427   4.3525   23.283   7.8562   23.181   7.8653 0.1023598 11.11676 
1 1 1  -13    3    1 o   22.532   5.2755   5.1668   2.9251   7.5020   4.0080   2.5056   4.2787   26.029   7.3671   19.034   7.5531 6.994741 10.55103 
1 1 1  -13    3    2 o   33.554   4.6655   12.397   3.0432   15.657   4.2531   8.9762   4.3564   38.766   5.4856   28.343   7.5482 10.42285 9.330928 
1 1 1  -13    3    3 o   18.734   4.8879   3.1451   2.2996   3.1427   2.7638   3.1506   4.1454   17.933   6.2557   19.536   7.5121 -1.602262 9.775799 
1 1 1  -13    3    4 o   17.971   5.2247   1.7234   3.0095   2.0035   4.4494   1.4872   4.0860   18.514   7.5670   17.428   7.2061 1.085978 10.44931 
1 1 1  -13    3    5 o   46.647   3.4242   22.517   3.1874   24.422   4.6905   20.882   4.3446   48.473   4.8382   44.820   4.8467 3.652813 6.848302 
1 1 1  -13    3    6 o   28.055   5.3675   8.8745   3.0802   8.5890   4.5757   9.1111   4.1653   27.591   7.8916   28.519   7.2775 -0.9288807 10.73494 
1 1 1  -13    3    7 o   14.458   4.6067  -1.7606   2.9531   1.2155   4.0934  -4.9909   4.2646   16.575   7.0498   12.342   5.9317 4.232896 9.213314 
1 1 1  -13    4    1 o   31.207   4.2625   11.268   2.4390   7.9678   4.0703   13.117   3.0465   26.688   7.3820   35.726   4.2638 -9.037563 8.524933 
1 1 1  -13    4    2 o   18.435   5.0802   1.3426   3.0216   5.3837   4.2792  -2.6762   4.2673   22.714   7.7973   14.156   6.5142 8.557425 10.16037 
1 1 1  -13    4    3 o   15.386   4.5452   1.0738   2.1640  -1.1647   4.4968   1.7485   2.4687   15.668   6.9997   15.103   5.7999 0.5652237 9.090398 
1 1 1  -13    4    4 o   25.115   4.7166   6.9870   2.1653   6.6620   4.5149   7.0840   2.4676   24.546   8.0106   25.684   4.9816 -1.138405 9.433222 
1 1 1  -13    4    5 o   17.633   5.1918   1.2282   3.0459   2.3419   4.4628   0.2569   4.1675   18.938   7.6385   16.328   7.0337 2.610182 10.38363 
1 1 1  -13    4    6 o   17.161   4.9415   1.0789   2.8289   3.4767   3.8574  -1.7115   4.1613   19.664   7.3269   14.657   6.6325 5.006419 9.882955 
1 1 1  -13    4    7 o   15.083   7.2245  -4.7870   6.1932  -4.7870   6.1932  ?   ?    15.083   7.2245  ?   ?       ?      ? 
1 1 1  -13    5    1 o   31.661   4.8017   11.332   3.0440   15.544   4.2483   6.8878   4.3638   38.453   5.5240   24.869   7.8555 13.58422 9.603306 
1 1 1  -13    5    2 f   56.496   2.9128   32.822   3.2869   35.099   4.6986   30.638   4.5999   58.453   4.0191   54.539   4.2171 3.913883 5.825514 
1 1 1  -13    5    3 o   53.534   3.0493   29.472   3.2554   32.778   4.7498   26.544   4.4706   56.393   4.2114   50.675   4.4110 5.717850 6.098612 
1 1 1  -13    5    4 o   22.900   5.4415   5.5343   3.0590   3.2772   4.5012   7.4713   4.1699   20.034   7.8020   25.765   7.5873 -5.731361 10.88292 
1 1 1  -13    5    5 o   27.456   5.3366   8.6237   3.0850   6.4913   4.5904   10.380   4.1660   24.405   8.0773   30.507   6.9765 -6.101580 10.67310 
1 1 1  -13    5    6 o   30.223   4.9224   10.336   2.9428   7.9398   4.2210   12.603   4.1049   26.505   7.5790   33.941   6.2833 -7.436157 9.844889 
1 1 1  -13    6    1 o   16.692   4.7761   1.3592   2.6205  -1.9151   4.3413   3.2360   3.2868   14.786   6.7207   18.598   6.7881 -3.811885 9.552275 
1 1 1  -13    6    2 o   33.788   4.7119   12.722   3.0963   9.7894   4.4683   15.430   4.2947   29.324   7.5695   38.253   5.6135 -8.929117 9.423865 
1 1 1  -13    6    3 o   38.040   4.2454   15.580   3.1171   18.480   4.4681   12.830   4.3508   41.984   5.3211   34.095   6.6166 7.889812 8.490800 
1 1 1  -13    6    4 o   48.512   3.3273   24.327   3.2216   26.603   4.6931   22.299   4.4303   50.679   4.6303   46.346   4.7795 4.332500 6.654583 
1 1 1  -13    6    5 o   55.750   2.9499   31.861   3.2865   33.405   4.7580   30.453   4.5450   57.039   4.1708   54.460   4.1728 2.578941 5.899801 
1 1 1  -13    6    6 o   21.243   4.3644   5.0442   1.9648   4.4803   3.0109   5.4624   2.5930   20.298   6.5368   22.187   5.7847 -1.888180 8.728815 
1 1 1  -13    7    1 o   19.705   5.3438   3.0976   3.0098   4.7179   4.3228   1.5730   4.1932   21.711   7.7984   17.700   7.3081 4.010492 10.68754 
1 1 1  -13    7    2 o   61.737   2.7247   39.150   3.3573   37.156   4.8140   41.038   4.6846   60.144   4.0020   63.331   3.6985 -3.186134 5.449322 
1 1 1  -13    7    3 o   27.416   5.2264   8.4114   3.0322   11.375   4.3533   5.6183   4.2260   31.897   7.0141   22.935   7.7501 8.961573 10.45284 
1 1 1  -13    7    4 o   22.971   5.4935   5.5646   3.0280   4.4847   4.3029   6.6240   4.2617   21.440   7.7725   24.503   7.7655 -3.062807 10.98709 
1 1 1  -13    7    5 o   39.648   4.1985   17.247   3.1083   11.981   4.4377   22.319   4.3551   32.847   6.9666   46.449   4.6880 -13.60224 8.397090 
1 1 1  -13    7    6 o   20.871   5.1970   4.9056   2.7514   3.4173   3.8666   6.4323   3.9161   18.679   7.2400   23.062   7.4577 -4.383698 10.39401 
1 1 1  -13    8    1 o   16.621   4.4169   2.3218   1.9818   2.5376   2.9686   2.1483   2.6617   17.154   6.4204   16.089   6.0675 1.064955 8.833839 
1 1 1  -13    8    2 o   20.052   5.3908   3.3630   3.0433   4.7852   4.3222   1.9645   4.2857   21.828   7.8021   18.277   7.4410 3.551432 10.78151 
1 1 1  -13    8    3 o   14.568   4.4879  -0.6750   2.2137   1.6265   4.2367  -1.5392   2.5963   17.867   7.3568   11.270   5.1423 6.597194 8.975851 
1 1 1  -13    8    4 o   36.881   3.8842   15.543   2.5098   11.270   4.2230   17.876   3.1207   31.923   6.8147   41.839   3.7294 -9.915640 7.768417 
1 1 1  -13    8    5 f   45.129   3.3979   21.242   3.0557   18.876   4.2094   23.877   4.4430   42.415   4.9621   47.843   4.6433 -5.428204 6.795761 
1 1 1  -13    9    1 o  102.295   1.9801  106.074   4.0431   98.872   5.7351  113.190   5.7008   98.792   2.9026  105.798   2.6942 -7.005737 3.960244 
1 1 1  -13    9    2 o   56.914   2.3754   31.803   2.4077   35.531   4.7228   30.494   2.7988   58.881   4.0104   54.947   2.5468 3.934765 4.750738 
1 1 1  -13    9    3 o   32.695   4.7750   11.769   3.0198   10.719   4.2040   12.887   4.3406   31.075   6.9412   34.314   6.5592 -3.238874 9.550016 
1 1 1  -13    9    4 o   43.139   3.5231   19.397   3.0126   16.177   4.1594   22.950   4.3692   39.260   5.2972   47.019   4.6462 -7.758957 7.046134 
1 1 1  -13    9    5 o   19.535   5.2167   4.1194   2.7831   4.0601   3.8095   4.1873   4.0760   19.373   7.2687   19.698   7.4849 -0.3248062 10.43348 
1 1 1  -13   10    1 o   24.774   5.0550   6.7573   2.7040   8.6800   3.8791   4.9400   3.7713   27.856   6.9723   21.691   7.3213 6.165327 10.11008 
1 1 1  -13   10    2 f   20.151   5.3722   3.6074   2.9708   2.8107   4.3483   4.3048   4.0683   19.336   7.6328   20.967   7.5619 -1.630594 10.74440 
1 1 1  -13   10    3 o   63.681   2.6012   41.499   3.3049   37.650   4.5695   45.720   4.7857   60.550   3.7734   66.811   3.5815 -6.260971 5.202440 
1 1 1  -13   10    4 o   30.629   4.8112   11.122   2.8764   12.573   3.9661   9.5131   4.1780   33.177   6.2071   28.081   7.3526 5.095427 9.622351 
1 1 1  -13   11    1 o   17.568   4.8008   2.0723   2.6544  -1.3901   3.9563   4.9070   3.5798   14.151   6.4275   20.984   7.1329 -6.833608 9.601676 
1 1 1  -13   11    2 o   38.424   3.6223   15.849   2.7568   15.957   3.6690   15.708   4.1780   38.766   4.7323   38.082   5.4854 0.6832657 7.244615 
1 1 1  -13   11    3 f   30.691   6.3702   13.233   4.5421   18.329   6.2663   7.5923   6.5930   37.327   8.5701   24.056   9.4273 13.27052 12.74047 
1 1 1  -12    0    1 o   51.649   4.6732   28.167   4.6531   28.178   6.0758   28.151   7.2363   51.603   6.0262   51.696   7.1442 0.000000 0.000000 
1 1 1  -12    0    2 o   70.545   3.4046   50.864   4.7389   49.125   6.3770   53.008   7.0818   69.246   4.6472   71.844   4.9769 0.000000 0.000000 
1 1 1  -12    0    3 o   10.432   5.2414  -6.7659   4.3544  -9.5132   6.4980  -4.5266   5.8665   9.8797   7.1435   10.984   7.6721 -0.000000 0.000000 
1 1 1  -12    0    4 o   16.970   7.2155   3.5716   4.2955   3.8098   6.4527   3.3821   5.7563   17.432   10.485   16.508   9.9157 -0.000000 0.000000 
1 1 1  -12    0    5 o   18.614   7.6340   4.8732   4.4646   4.3226   5.7261   5.7269   7.1298   17.502   10.165   19.725   11.393 0.000000 0.000000 
1 1 1  -12    0    6 o   24.754   8.1861   8.1170   4.6216   4.6049   5.7219   14.709   7.8388   17.906   10.256   31.603   12.762 0.000000 0.000000 
1 1 1  -12    0    7 o   25.146   8.0896   8.4111   4.6546   4.3042   5.8268   15.653   7.7376   17.475   10.207   32.818   12.554 0.000000 0.000000 
1 1 1  -12    0    8 o   14.239   6.6138   0.2332   4.5550   1.6109   5.6596  -2.3001   7.6745   14.531   9.2210   13.947   9.4839 0.000000 0.000000 
1 1 1  -12    0    9 o   44.552   5.7121   22.111   4.5889   19.905   6.0813   25.028   6.9932   41.650   8.1897   47.455   7.9649 0.000000 0.000000 
1 1 1  -12    1    1 o   38.491   4.0324   15.318   3.0946   13.812   4.3295   16.890   4.4248   36.506   5.9299   40.476   5.4659 -3.970074 8.064709 
1 1 1  -12    1    2 o   35.523   4.4824   13.420   3.0927   11.321   4.3596   15.547   4.3880   32.265   6.9544   38.782   5.6573 -6.517063 8.964890 
1 1 1  -12    1    3 o   71.752   2.1681   51.568   3.0610   49.573   3.9543   54.550   4.8353   70.094   2.8207   73.409   3.2934 -3.315636 4.336225 
1 1 1  -12    1    4 o   33.618   4.1978   12.694   2.4985   10.078   4.3882   13.949   3.0392   30.248   7.3219   36.989   4.1083 -6.740648 8.395674 
1 1 1  -12    1    5 o   68.806   2.2228   47.059   3.0050   43.663   3.8486   52.363   4.8096   65.737   2.9273   71.875   3.3458 -6.138672 4.445582 
1 1 1  -12    1    6 o   20.253   5.5987   2.9649   3.2873   2.7157   4.5994   3.2251   4.7003   19.895   7.8512   20.610   7.9837 -0.7146816 11.19734 
1 1 1  -12    1    7 o   18.852   5.4365   1.9442   3.2374   2.2247   4.5813   1.6644   4.5755   19.151   7.7331   18.553   7.6432 0.5984211 10.87290 
1 1 1  -12    1    8 o   20.551   5.5445   3.6879   3.1702   3.1134   4.4158   4.2988   4.5540   19.744   7.7198   21.359   7.9605 -1.614639 11.08891 
1 1 1  -12    1    9 o   36.392   4.4203   14.221   3.1468   14.142   4.3372   14.309   4.5727   36.617   5.9223   36.166   6.5637 0.4516983 8.840569 
1 1 1  -12    2    1 o   18.487   5.2935   1.8377   3.0403   1.3600   4.2489   2.3390   4.3523   17.861   7.3630   19.113   7.6072 -1.251541 10.58696 
1 1 1  -12    2    2 o   46.647   3.3829   22.289   3.1546   21.353   4.4160   23.264   4.5079   45.635   4.8384   47.660   4.7293 -2.025070 6.765810 
1 1 1  -12    2    3 o   58.599   2.7751   34.943   3.2514   33.818   4.5772   36.089   4.6193   57.635   3.9709   59.563   3.8777 -1.928459 5.550167 
1 1 1  -12    2    4 o   24.157   5.3803   5.7617   3.1087   9.4292   4.5230   2.4784   4.2796   29.195   7.6531   19.120   7.5645 10.07445 10.76064 
1 1 1  -12    2    5 o   15.973   4.9853  -1.3075   3.1669   0.8284   4.6580  -3.1436   4.3187   17.904   7.5633   14.042   6.4967 3.862102 9.970502 
1 1 1  -12    2    6 o   35.478   4.6089   13.496   3.1713   11.858   4.6308   14.943   4.3520   32.952   7.2239   38.004   5.7257 -5.051678 9.217798 
1 1 1  -12    2    7 o   17.136   4.8910   1.7177   2.3751   1.7117   4.5290   1.7200   2.7894   18.549   7.6167   15.723   6.1380 2.826844 9.782088 
1 1 1  -12    2    8 o   17.285   4.6043   2.5308   2.2744   3.9917   2.6117  -2.0537   4.6267   19.349   6.0712   15.222   6.9237 4.126996 9.208540 
1 1 1  -12    2    9 f   30.927   5.1901   10.755   3.1595   11.184   4.3177   10.261   4.6357   31.722   6.9937   30.133   7.6704 1.588799 10.38013 
1 1 1  -12    3    1 o   22.479   5.2975   4.6594   3.0699   8.1874   4.2885   0.9517   4.3964   27.307   7.5857   17.650   7.3966 9.657518 10.59496 
1 1 1  -12    3    2 o   65.999   2.5154   44.159   3.3191   42.541   4.6437   45.849   4.7459   64.757   3.5855   67.242   3.5290 -2.485558 5.030843 
1 1 1  -12    3    3 o   47.419   3.4779   23.223   3.2574   27.710   4.6550   18.919   4.5599   52.040   4.4726   42.797   5.3273 9.242695 6.955828 
1 1 1  -12    3    4 o   20.489   4.5729   0.7602   2.3650   10.046   4.5856  -2.6047   2.7604   30.130   7.6045   10.848   5.0810 19.28177 9.145768 
1 1 1  -12    3    5 f   36.795   4.4761   14.369   3.2145   14.556   4.7384   14.210   4.3752   36.670   6.7107   36.920   5.9253 -0.2502785 8.952283 
1 1 1  -12    3    6 o   22.090   5.1217   4.8681   2.4097   5.1774   4.6842   4.7568   2.8101   23.022   8.1329   21.158   6.2278 1.864277 10.24350 
1 1 1  -12    3    7 o   25.262   4.8908   6.8150   2.3001   6.7538   2.6417   7.0066   4.6764   25.072   5.4217   25.452   8.1415 -0.3799038 9.781553 
1 1 1  -12    3    8 o   15.693   4.9218  -1.2157   3.1193  -2.9953   4.2646   0.8317   4.5743   13.874   6.4333   17.512   7.4506 -3.637789 9.843695 
1 1 1  -12    3    9 o   18.004   4.9782   2.3010   2.6543   3.4765   3.5894   0.8823   3.9431   19.379   7.0917   16.629   6.9885 2.750319 9.956444 
1 1 1  -12    4    1 f   39.297   3.9171   15.980   3.0752   15.804   4.2408   16.174   4.4660   39.098   5.4233   39.497   5.6536 -0.3988800 7.834277 
1 1 1  -12    4    2 o   15.251   4.8116  -1.6845   3.0415  -3.5992   4.2804   0.2680   4.3224   13.675   6.3809   16.828   7.2035 -3.153391 9.623244 
1 1 1  -12    4    3 o   16.231   4.7473  -1.1455   2.4562   4.2897   4.6115  -3.2981   2.9022   21.755   8.0299   10.708   5.0662 11.04724 9.494516 
1 1 1  -12    4    4 o   14.672   4.7201  -2.9080   3.1523  -6.0839   4.6294  -0.1625   4.3043   12.961   6.2172   16.383   7.1037 -3.421758 9.440131 
1 1 1  -12    4    5 o   42.456   3.2234   18.523   2.5592   18.644   3.1192   18.273   4.4762   42.851   3.6397   42.061   5.3211 0.7897110 6.446768 
1 1 1  -12    4    6 o   18.281   5.0833   0.6286   3.1781  -4.8459   4.6897   5.2781   4.3219   13.737   6.4773   22.825   7.8361 -9.088387 10.16658 
1 1 1  -12    4    7 o   31.808   4.9757   11.120   3.0841   10.293   4.3906   11.924   4.3332   30.535   7.2815   33.080   6.7830 -2.544460 9.951367 
1 1 1  -12    4    8 o   21.117   5.5426   4.1581   3.1247   3.4324   4.2516   5.0104   4.6079   19.931   7.6237   22.303   8.0475 -2.371750 11.08527 
1 1 1  -12    4    9 o   23.573   5.1638   6.0850   2.6751   6.2530   3.5846   5.8737   4.0188   23.833   7.0399   23.312   7.5565 0.5213490 10.32768 
1 1 1  -12    5    1 o   22.830   5.3864   5.1874   2.9636   3.2928   4.1244   7.2099   4.2614   19.928   7.5418   25.732   7.6923 -5.804420 10.77272 
1 1 1  -12    5    2 o   62.788   2.5093   40.959   2.9966   36.643   4.9324   43.484   3.7727   59.948   4.1139   65.629   2.8743 -5.680397 5.018515 
1 1 1  -12    5    3 o   28.172   5.5015   8.7591   3.1965   9.0400   4.6545   8.5085   4.3975   28.572   7.8901   27.773   7.6691 0.7992935 11.00309 
1 1 1  -12    5    4 o   23.050   5.0601   4.5893   3.1771  -1.7300   4.6269   10.228   4.3704   15.653   7.0429   30.448   7.2673 -14.79522 10.12015 
1 1 1  -12    5    5 o   24.309   5.4233   6.0593   3.1860   2.4267   4.6696   9.2231   4.3579   19.652   7.8601   28.966   7.4746 -9.313755 10.84667 
1 1 1  -12    5    6 o   45.605   2.9283   20.416   2.5199   18.833   3.0417   23.882   4.4996   43.039   3.5336   48.171   4.6704 -5.132401 5.856567 
1 1 1  -12    5    7 o   14.990   4.7761  -1.8000   3.0465  -0.9693   4.2867  -2.6478   4.3305   15.596   6.9099   14.384   6.5952 1.211740 9.552101 
1 1 1  -12    5    8 o   42.036   3.9079   18.730   3.2526   20.057   4.4162   17.157   4.8086   43.853   5.0353   40.220   5.9778 3.632317 7.815899 
1 1 1  -12    5    9 o   20.839   4.6408   4.3025   1.9473   3.8710   2.2521   5.5811   3.8766   18.974   5.5722   22.705   7.4228 -3.730446 9.281534 
1 1 1  -12    6    1 o   23.684   5.1842   5.1419   3.0800   10.117   4.4808   0.6859   4.2406   30.273   7.4429   17.094   7.2187 13.17899 10.36849 
1 1 1  -12    6    2 f   33.278   4.9041   12.091   3.1569   11.456   4.5205   12.695   4.4104   32.313   7.1833   34.242   6.6783 -1.929344 9.808109 
1 1 1  -12    6    3 o   14.742   4.7548  -2.8428   3.1516  -0.6594   4.5604  -4.8388   4.3603   16.409   7.2128   13.075   6.1974 3.333926 9.509571 
1 1 1  -12    6    4 o   26.485   5.5921   7.6564   3.1948   8.6377   4.6111   6.7504   4.4307   27.934   7.9006   25.036   7.9163 2.897966 11.18419 
1 1 1  -12    6    5 o   26.311   5.5985   7.5117   3.1847   7.3307   4.5814   7.6808   4.4302   26.053   8.0142   26.568   7.8195 -0.5146255 11.19699 
1 1 1  -12    6    6 o   17.699   5.2005   1.1408   3.0643   2.4128   4.3449  -0.1180   4.3224   19.022   7.5914   16.376   7.1100 2.645533 10.40100 
1 1 1  -12    6    7 o   50.376   3.1898   26.444   3.1580   21.028   4.4778   31.803   4.4543   45.025   4.9726   55.728   3.9965 -10.70223 6.379570 
1 1 1  -12    6    8 o   26.825   5.0329   8.0347   2.7732   6.4972   3.8472   9.6977   4.0012   24.191   7.3247   29.459   6.9042 -5.268015 10.06574 
1 1 1  -12    6    9 o   21.602   4.8538   4.7252   2.5009   2.2136   3.3613   7.8397   3.7430   17.040   6.7158   26.164   7.0097 -9.124386 9.707631 
1 1 1  -12    7    1 o   19.998   4.9618   3.0594   2.2359   6.1721   4.4087   1.9815   2.5943   24.162   7.9158   15.835   5.9848 8.327729 9.923600 
1 1 1  -12    7    2 o   23.850   5.4816   5.8480   3.1480   3.1306   4.5442   8.3553   4.3650   20.205   7.8453   27.495   7.6580 -7.290722 10.96329 
1 1 1  -12    7    3 o   19.725   4.9154   3.8154   2.4240   4.8189   2.8914   1.4420   4.4467   21.257   6.3326   18.193   7.5195 3.064241 9.830830 
1 1 1  -12    7    4 o   20.043   5.3918   2.6421   3.1820   5.5690   4.4811  -0.3346   4.5191   23.425   7.9806   16.662   7.2525 6.762917 10.78370 
1 1 1  -12    7    5 o   40.615   3.9205   17.221   3.1558   19.619   4.4376   14.767   4.4890   43.610   5.0878   37.621   5.9661 5.989441 7.840916 
1 1 1  -12    7    6 o   34.121   4.6906   12.631   3.0863   12.799   4.4126   12.470   4.3182   34.338   6.6631   33.905   6.6037 0.4325485 9.381133 
1 1 1  -12    7    7 o   82.667   2.2105   69.575   3.6494   66.163   5.2047   72.874   5.1183   80.626   3.2277   84.708   3.0212 -4.082382 4.421024 
1 1 1  -12    7    8 o   19.875   4.7974   3.4447   2.1993   6.0506   3.8949   2.2250   2.6647   23.512   7.4209   16.238   6.0819 7.274441 9.594753 
1 1 1  -12    7    9 o   16.924   4.6967   2.0608   2.5100   4.4668   3.4549  -0.6284   3.6526   19.857   6.9877   13.990   6.2778 5.866647 9.393496 
1 1 1  -12    8    1 o   91.802   2.1274   85.267   3.8937   83.970   5.7139   86.392   5.3201   91.107   3.1358   92.496   2.8758 -1.389008 4.254861 
1 1 1  -12    8    2 o   58.165   2.5874   35.539   2.7774   31.116   4.8164   37.743   3.3997   55.171   4.3650   61.160   2.7793 -5.988937 5.174716 
1 1 1  -12    8    3 o   30.557   5.1660   10.311   3.1699   7.4490   4.4949   13.143   4.4710   26.194   7.9145   34.919   6.6416 -8.724272 10.33196 
1 1 1  -12    8    4 o   21.105   5.4568   3.9061   3.0795   5.5014   4.2583   2.1569   4.4589   23.167   7.7796   19.044   7.6541 4.123503 10.91364 
1 1 1  -12    8    5 f   13.305   4.2272  -0.7612   2.0067  -1.2097   4.2034  -0.6287   2.2837   15.198   6.7792   11.412   5.0516 3.785697 8.454317 
1 1 1  -12    8    6 o   29.125   4.7829   9.2913   3.0089   3.8669   4.2706   14.638   4.2400   20.765   7.7149   37.485   5.6555 -16.72011 9.565778 
1 1 1  -12    8    7 o   35.707   3.6433   12.491   2.4348   19.164   4.0694   8.7699   3.0388   42.960   4.7363   28.455   5.5373 14.50490 7.286567 
1 1 1  -12    8    8 o   34.866   4.2490   13.093   2.8087   8.5144   3.8422   18.349   4.1161   27.657   6.9491   42.075   4.8914 -14.41773 8.498043 
1 1 1  -12    9    1 o   53.729   3.0365   29.361   3.2565   30.477   4.7889   28.401   4.4414   54.656   4.3810   52.802   4.2057 1.853703 6.072963 
1 1 1  -12    9    2 o   30.188   4.8319   10.119   3.1105   4.0695   4.5001   15.654   4.3044   21.430   7.9279   38.945   5.5262 -17.51517 9.663825 
1 1 1  -12    9    3 o   71.327   2.4147   51.522   3.4445   50.916   4.8401   52.145   4.9031   70.902   3.4132   71.752   3.4167 -0.8496170 4.829486 
1 1 1  -12    9    4 o   46.788   3.4506   22.620   3.1775   17.719   4.3858   28.034   4.6099   41.313   5.3081   52.263   4.4103 -10.95045 6.901158 
1 1 1  -12    9    5 o   25.838   5.3145   7.3173   2.9968   9.3138   4.1604   5.1644   4.3204   29.051   7.1900   22.625   7.8282 6.426054 10.62903 
1 1 1  -12    9    6 o   21.498   5.3957   4.5176   2.9778   6.1948   4.1913   2.8081   4.2315   23.810   7.7169   19.186   7.5435 4.623663 10.79144 
1 1 1  -12    9    7 o   28.046   4.7107   8.8782   2.7723   12.174   3.7914   5.0908   4.0641   34.020   5.5723   22.072   7.5968 11.94842 9.421303 
1 1 1  -12    9    8 o   24.947   4.8536   7.0159   2.6919   10.118   3.6875   3.4766   3.9388   30.270   6.2993   19.624   7.3856 10.64560 9.707109 
1 1 1  -12   10    1 o   26.911   5.2658   7.9712   2.9365   7.2355   4.1122   8.7367   4.1946   25.706   7.5234   28.116   7.3698 -2.410681 10.53165 
1 1 1  -12   10    2 o   31.611   4.7965   10.924   3.0638   16.039   4.3946   6.0874   4.2736   39.285   5.5933   23.938   7.7937 15.34623 9.593005 
1 1 1  -12   10    3 o   59.186   2.7438   35.786   3.2450   37.153   4.5625   34.387   4.6163   60.362   3.7793   58.010   3.9789 2.351940 5.487695 
1 1 1  -12   10    4 o   26.340   5.3511   7.5340   3.0411   5.3855   4.2128   9.8715   4.3943   22.849   7.7380   29.832   7.3931 -6.982668 10.70213 
1 1 1  -12   10    5 o   77.844   2.2640   61.492   3.5198   57.484   4.9566   65.568   4.9992   75.252   3.2933   80.436   3.1076 -5.183136 4.528028 
1 1 1  -12   10    6 o   19.304   4.7354   3.7544   2.1256   3.2468   3.9551   3.9606   2.5205   19.365   7.3688   19.244   5.9494 0.1205616 9.470714 
1 1 1  -12   10    7 o   44.639   3.2245   20.548   2.8764   19.442   3.9982   21.734   4.1412   43.381   4.6082   45.897   4.5115 -2.516029 6.448981 
1 1 1  -12   10    8 o   15.749   4.7009   1.0871   2.5715   2.0420   3.4985  -0.0349   3.7925   16.628   6.7397   14.870   6.5552 1.757183 9.401836 
1 1 1  -12   11    1 o   49.047   2.6402   24.799   2.5184   23.129   3.9825   25.912   3.2509   47.538   4.1887   50.556   3.2152 -3.017223 5.280408 
1 1 1  -12   11    2 o   44.579   3.1648   20.184   2.8027   18.626   3.7102   22.254   4.2772   42.628   4.3519   46.530   4.5962 -3.901443 6.329607 
1 1 1  -12   11    3 o   16.908   5.0741   0.5233   2.9952  -0.1830   4.2766   1.2033   4.1962   16.290   7.0725   17.525   7.2778 -1.234961 10.14819 
1 1 1  -12   11    4 o   46.927   3.3079   22.669   3.1044   22.724   4.3654   22.613   4.4156   46.994   4.6446   46.861   4.7115 0.1333275 6.615891 
1 1 1  -12   11    5 o   54.758   2.8881   31.014   3.1442   33.421   4.3436   28.365   4.5571   57.104   3.8033   52.413   4.3474 4.691128 5.776218 
1 1 1  -12   11    6 o   20.371   4.5652   4.5780   2.0552   2.8772   3.8947   5.2344   2.4195   18.830   7.2730   21.912   5.5199 -3.081839 9.130442 
1 1 1  -12   11    7 o   47.516   3.0533   23.216   2.8972   21.516   4.0066   25.080   4.1943   45.673   4.3862   49.358   4.2488 -3.685268 6.106647 
1 1 1  -12   12    1 o   64.599   2.2167   42.171   2.8539   43.246   4.2390   41.280   3.8596   65.322   3.2447   63.876   3.0211 1.445618 4.433423 
1 1 1  -12   12    2 o   27.833   5.2300   8.6831   3.0452   6.1008   4.4278   11.001   4.1947   23.995   7.9329   31.671   6.8175 -7.676523 10.45990 
1 1 1  -12   12    3 o   21.708   5.3989   4.5766   3.0146   2.4249   4.3811   6.5114   4.1545   19.027   7.6121   24.388   7.6581 -5.360191 10.79774 
1 1 1  -12   12    4 o   50.534   2.7035   26.129   2.6374   25.989   3.3207   26.370   4.3408   50.512   3.2870   50.557   4.2930 -0.4492569E-01 5.406903 
1 1 1  -12   12    5 o   16.400   4.9403   0.5436   2.8433   0.0815   3.8711   1.0849   4.1899   15.621   6.7546   17.179   7.2111 -1.557590 9.880519 
1 1 1  -12   12    6 o   31.268   4.5501   10.646   2.7997   12.467   3.9465   8.8005   3.9723   34.454   5.7271   28.081   7.0720 6.373219 9.100178 
1 1 1  -12   12    7 o   17.083   4.8676   2.0179   2.6015   0.7397   3.6013   3.4128   3.7621   15.379   6.5789   18.787   7.1757 -3.408707 9.735159 
1 1 1  -12   13    1 o   30.785   3.9180   9.9169   2.2719   10.909   3.8079   9.3684   2.8309   31.528   6.2615   30.043   4.7115 1.485058 7.836082 
1 1 1  -12   13    2 o   69.022   2.3088   48.287   3.1757   45.998   4.2779   51.098   4.7397   67.239   3.1811   70.804   3.3471 -3.564545 4.617580 
1 1 1  -12   13    3 o   28.205   5.1147   9.0799   2.9479   6.9633   4.2710   11.006   4.0738   24.939   7.7515   31.472   6.6749 -6.532486 10.22942 
1 1 1  -12   13    4 o   53.568   2.8682   29.501   3.0707   30.808   4.3479   28.200   4.3373   54.783   3.9683   52.352   4.1425 2.431396 5.736475 
1 1 1  -12   13    5 o   42.488   3.4890   19.039   2.9019   15.003   4.1647   22.849   4.0456   37.849   5.5017   47.127   4.2923 -9.277691 6.978012 
1 1 1  -12   13    6 o   34.086   4.0938   13.642   2.5322   8.0039   3.8659   17.878   3.3512   26.536   7.1304   41.637   4.0243 -15.10052 8.187652 
1 1 1  -12   14    1 f   40.737   2.9821   17.403   2.3801   14.891   3.5634   19.427   3.1981   37.889   4.7024   43.585   3.6688 -5.695774 5.964248 
1 1 1  -12   14    2 o   27.699   4.9964   8.4835   2.7810   7.0773   3.7276   10.249   4.1765   25.154   7.0999   30.244   7.0317 -5.089584 9.992717 
1 1 1  -12   14    3 o   17.415   5.0213   1.4236   2.8394  -0.3745   4.0703   3.1280   3.9628   15.580   6.8314   19.250   7.3611 -3.670213 10.04256 
1 1 1  -12   14    4 o   26.651   5.2286   7.9462   2.9031   6.8541   4.0946   9.0502   4.1167   24.875   7.5614   28.428   7.2235 -3.552687 10.45721 
1 1 1  -12   14    5 o   37.254   3.9305   14.708   2.9123   13.610   4.2278   15.700   4.0174   35.799   5.9049   38.709   5.1893 -2.909546 7.861059 
1 1 1  -12   15    1 o   23.184   4.8603   5.1757   2.3834   3.3846   2.9304   8.6765   4.0968   18.536   6.4438   27.833   7.2778 -9.296852 9.720541 
1 1 1  -12   15    2 o   21.820   5.1406   4.9962   2.6497   5.7689   3.6817   4.1660   3.8164   23.033   7.2045   20.607   7.3348 2.426291 10.28125 
1 1 1  -12   15    3 o   48.167   2.5331   24.327   2.2494   21.851   3.9356   25.528   2.7413   46.098   4.2687   50.236   2.7284 -4.138397 5.066138 
1 1 1  -12   15    4 o   19.545   5.2298   3.3764   2.8327   4.4924   4.0643   2.3222   3.9502   21.024   7.5607   18.065   7.2276 2.959599 10.45955 
1 1 1  -12   16    1 o   43.096   2.9592   18.449   2.4558   16.365   3.0229   22.492   4.2113   39.820   3.7958   46.372   4.5408 -6.551888 5.918332 
1 1 1  -12   16    2 o   15.061   4.3835   1.1786   2.1020   1.1187   2.7473   1.2632   3.2645   14.508   5.9406   15.614   6.4475 -1.106002 8.767042 
1 1 1  -12   16    3 o   34.170   3.5882   12.719   2.4345   11.760   3.5587   13.563   3.3378   32.760   5.4314   35.580   4.6906 -2.819313 7.176429 
1 1 1  -11    0    1 o   59.284   2.8115   35.924   3.2978   37.351   4.6088   34.426   4.7209   60.549   3.8375   58.018   4.1100 -0.000000 0.000000 
1 1 1  -11    0    2 o   18.405   6.5251   4.3302   3.2239   8.3442   4.9237   1.3177   4.2654   23.791   10.191   13.019   8.1520 -0.000000 0.000000 
1 1 1  -11    0    3 f   26.653   7.5281   10.508   4.4680   14.635   6.0112   5.4147   6.6789   33.924   10.185   19.382   11.088 0.000000 0.000000 
1 1 1  -11    0    4 o   19.715   7.7547   5.6779   4.4417   4.7952   5.9430   6.7950   6.6855   18.358   10.475   21.072   11.437 0.000000 0.000000 
1 1 1  -11    0    5 o   44.938   5.5541   22.136   4.5547   22.713   6.7455   21.653   6.1749   45.257   8.2151   44.618   7.4769 -0.000000 0.000000 
1 1 1  -11    0    6 o   15.774   6.9213   1.3101   2.7679   6.4775   8.0715   0.6215   2.9465   21.034   12.133   10.514   6.6632 -0.000000 0.000000 
1 1 1  -11    0    7 o   25.210   8.5193   9.0947   4.8163   13.541   8.0620   6.6271   6.0057   29.784   13.061   20.636   10.942 -0.000000 0.000000 
1 1 1  -11    0    8 o   16.145   6.7831   3.0235   2.6788   3.6761   7.9394   2.9397   2.8457   18.303   11.305   13.987   7.4993 -0.000000 0.000000 
1 1 1  -11    0    9 o   13.177   6.2698  -1.8523   4.4488  -3.6703   5.9154   0.5150   6.7501   11.439   7.9425   14.916   9.7035 0.000000 0.000000 
1 1 1  -11    0   10 o   56.711   3.3801   33.338   3.7748   30.877   5.2327   36.007   5.4506   54.445   4.8796   58.978   4.6786 0.000000 0.000000 
1 1 1  -11    0   11 o   22.743   5.8914   5.8381   2.0336   5.0230   2.2482   9.5064   4.7692   19.631   6.4717   25.855   9.8464 0.000000 0.000000 
1 1 1  -11    1    1 f   36.145   3.1374   13.307   2.2679   13.201   3.2140   13.411   3.2006   35.999   4.4641   36.292   4.4096 -0.2927055 6.274733 
1 1 1  -11    1    2 o   14.157   4.2159  -1.2607   2.2803   2.4926   3.3039  -4.6751   3.1513   17.828   6.7492   10.486   5.0540 7.341998 8.431776 
1 1 1  -11    1    3 o   45.980   3.5170   21.610   3.2331   22.419   4.6164   20.832   4.5295   46.833   4.9285   45.127   5.0185 1.705807 7.033932 
1 1 1  -11    1    4 o   40.135   3.9478   16.580   3.1550   18.172   4.4366   14.951   4.4874   42.147   5.2632   38.123   5.8855 4.024338 7.895584 
1 1 1  -11    1    5 o   44.840   3.8023   20.486   3.3524   25.947   4.9338   15.802   4.5691   50.457   4.8891   39.222   5.8247 11.23461 7.604603 
1 1 1  -11    1    6 o   28.747   5.6134   9.0826   3.3366   8.7042   4.7991   9.4367   4.6420   28.187   8.0884   29.307   7.7857 -1.119858 11.22677 
1 1 1  -11    1    7 o   24.063   5.7871   5.8049   3.3614   4.5436   4.7422   7.0784   4.7652   22.328   8.1533   25.798   8.2150 -3.470444 11.57424 
1 1 1  -11    1    8 o   30.592   5.4265   10.419   3.3357   11.930   4.6687   8.8430   4.7678   32.940   7.2810   28.244   8.0483 4.696041 10.85297 
1 1 1  -11    1    9 o   57.984   2.9020   34.362   3.3572   36.506   4.7031   32.134   4.7939   59.879   3.9272   56.088   4.2735 3.791550 5.803943 
1 1 1  -11    1   10 o   29.165   4.6814   9.4048   2.6680   9.3399   3.8241   9.4663   3.7242   29.036   6.7139   29.294   6.5258 -0.2577591 9.362863 
1 1 1  -11    1   11 o   29.554   4.2739   9.5204   2.4418   9.2232   3.4919   9.8048   3.4157   29.031   6.1964   30.078   5.8881 -1.046837 8.547832 
1 1 1  -11    2    1 o   51.106   2.3834   26.339   2.4070   32.179   3.5140   21.178   3.3037   56.471   3.1113   45.741   3.6114 10.73083 4.766805 
1 1 1  -11    2    2 o   74.621   1.7053   56.080   2.5402   53.947   3.6604   58.061   3.5280   73.236   2.4991   76.007   2.3208 -2.770958 3.410506 
1 1 1  -11    2    3 o   67.820   2.5858   46.749   3.4917   50.382   4.8565   42.860   5.0239   70.607   3.4391   65.034   3.8625 5.572769 5.171695 
1 1 1  -11    2    4 o   63.437   2.7396   41.257   3.4275   34.496   4.9514   47.477   4.7493   58.306   4.2460   68.569   3.4632 -10.26289 5.479281 
1 1 1  -11    2    5 o   52.925   3.2048   28.689   3.3644   26.170   4.9365   30.873   4.5976   50.672   4.8710   55.177   4.1662 -4.504509 6.409697 
1 1 1  -11    2    6 o   25.223   5.4415   6.6735   3.2251   3.0321   4.7181   9.8675   4.4187   20.432   7.9815   30.014   7.3985 -9.581985 10.88308 
1 1 1  -11    2    7 o   34.258   5.1473   12.793   3.4162   13.306   4.8005   12.266   4.8626   35.030   7.0996   33.486   7.4549 1.544598 10.29470 
1 1 1  -11    2    8 o   27.153   5.5991   8.1509   3.2343   8.7764   4.4364   7.4412   4.7251   28.162   7.6705   26.144   8.1586 2.018024 11.19820 
1 1 1  -11    2    9 o   21.243   5.5333   3.9458   3.1960   5.7161   4.3682   1.9064   4.6884   23.457   7.8794   19.028   7.7708 4.429033 11.06660 
1 1 1  -11    2   10 o   49.223   2.8697   24.941   2.8030   28.797   4.0012   21.225   3.9279   53.057   3.7707   45.388   4.3270 7.668293 5.739368 
1 1 1  -11    2   11 o   14.674   4.4818  -0.0099   2.4036  -0.0600   3.4706   0.0362   3.3320   14.765   6.3902   14.583   6.2858 0.1818380 8.963597 
1 1 1  -11    3    1 o   78.046   2.0312   61.341   3.1667   62.092   4.6040   60.666   4.3626   78.487   2.9330   77.605   2.8108 0.8815536 4.062346 
1 1 1  -11    3    2 o   43.210   2.8063   18.704   2.4074   17.047   3.1777   20.936   3.6880   41.007   3.8747   45.414   4.0605 -4.406918 5.612536 
1 1 1  -11    3    3 o   23.357   5.0604   5.7709   2.5096   5.1316   4.4211   6.0749   3.0483   22.904   7.9194   23.810   6.3019 -0.9057407 10.12085 
1 1 1  -11    3    4 o   81.923   2.1073   67.626   3.4188   67.838   4.5336   67.346   5.2058   82.114   2.7605   81.733   3.1846 0.3803329 4.214537 
1 1 1  -11    3    5 o   78.577   2.3576   62.138   3.6995   65.701   5.4132   59.016   5.0677   80.680   3.3547   76.474   3.3133 4.205994 4.715128 
1 1 1  -11    3    6 o   39.485   3.5020   14.633   2.5877   19.967   4.8012   12.450   3.0721   44.026   5.4527   34.944   4.3958 9.082581 7.003900 
1 1 1  -11    3    7 o   32.641   5.1009   11.600   3.2508   9.7613   4.4920   13.621   4.7104   29.788   7.5315   35.493   6.8812 -5.705250 10.20172 
1 1 1  -11    3    8 o   47.459   3.5205   23.383   3.3114   25.179   4.5166   21.294   4.8695   49.559   4.5568   45.360   5.3676 4.198574 7.040983 
1 1 1  -11    3    9 o   12.507   4.0557  -2.7033   2.2109  -0.0950   3.7135  -4.1355   2.7518   15.281   6.6116   9.7332   4.6990 5.547567 8.111406 
1 1 1  -11    3   10 o   26.866   3.8633   6.2647   1.9613   3.5607   2.3168   13.103   3.6843   18.334   5.7112   35.399   5.2041 -17.06404 7.726624 
1 1 1  -11    3   11 o   20.213   4.8401   4.0532   2.3975   5.6235   3.4172   2.5311   3.3644   22.708   6.9088   17.718   6.7805 4.989973 9.680177 
1 1 1  -11    4    1 o   25.525   4.8549   7.1395   2.6121   4.8123   3.8850   9.0595   3.5288   21.986   7.4308   29.064   6.2500 -7.078245 9.709760 
1 1 1  -11    4    2 o   25.456   4.5539   6.9506   2.2022   6.7940   3.9589   7.0208   2.6501   25.192   7.3847   25.721   5.3310 -0.5289936 9.107878 
1 1 1  -11    4    3 o   41.319   4.1362   17.771   3.3739   15.328   4.9241   19.934   4.6322   38.497   6.3954   44.141   5.2471 -5.643929 8.272457 
1 1 1  -11    4    4 o   61.398   2.4028   36.261   2.8424   31.904   3.4981   44.729   4.8765   56.269   3.1083   66.527   3.6650 -10.25831 4.805632 
1 1 1  -11    4    5 o   41.039   4.0505   17.391   3.3082   16.495   4.8420   18.176   4.5306   39.975   6.0562   42.102   5.3805 -2.126846 8.101052 
1 1 1  -11    4    6 o   62.531   2.6104   39.587   3.2585   39.037   4.4608   40.215   4.7712   62.088   3.5923   62.973   3.7883 -0.8850746 5.220754 
1 1 1  -11    4    7 o   22.333   4.9879   5.1181   2.3287   5.3418   4.3976   5.0310   2.7451   23.007   7.9039   21.658   6.0864 1.349384 9.975724 
1 1 1  -11    4    8 o   42.193   3.8617   18.422   3.2328   15.504   4.4667   21.631   4.6847   38.598   5.7860   45.787   5.1158 -7.188103 7.723355 
1 1 1  -11    4    9 o   32.219   4.4122   11.307   2.7624   13.356   3.8185   9.0581   4.0011   35.848   5.3260   28.590   7.0358 7.257755 8.824324 
1 1 1  -11    4   10 f   21.411   5.0124   4.8480   2.5615   6.1540   3.4917   3.3264   3.7690   23.558   6.9448   19.265   7.2297 4.292852 10.02489 
1 1 1  -11    4   11 o   33.482   4.0159   12.037   2.6087   12.897   3.5782   11.060   3.8114   35.168   5.0874   31.796   6.2152 3.371710 8.031841 
1 1 1  -11    5    1 o   35.652   3.5448   14.514   2.2055   18.059   2.8279   9.0118   3.5236   42.295   3.3431   29.009   6.2518 13.28561 7.089530 
1 1 1  -11    5    2 o   47.431   3.5382   22.972   3.3544   23.979   4.7646   21.983   4.7234   48.479   4.9142   46.383   5.0917 2.095303 7.076329 
1 1 1  -11    5    3 o   30.231   4.6038   9.9314   2.4358   8.8834   4.8185   10.291   2.8231   28.634   8.0692   31.829   4.4348 -3.195562 9.207522 
1 1 1  -11    5    4 o   41.344   4.2407   18.058   3.3632   14.997   4.8793   20.829   4.6422   37.525   6.7469   45.164   5.1392 -7.639065 8.481310 
1 1 1  -11    5    5 o   22.549   5.6998   4.7859   3.2668   4.0392   4.7440   5.4594   4.5051   21.723   8.1191   23.375   8.0019 -1.652849 11.39958 
1 1 1  -11    5    6 f   50.914   2.7777   26.124   2.6756   26.842   4.6272   25.764   3.2794   51.321   4.5081   50.508   3.2464 0.8122902 5.555387 
1 1 1  -11    5    7 o   19.691   5.3291   2.6685   3.0430   4.9899   4.3982   0.5368   4.2146   22.484   7.8869   16.897   7.1690 5.586468 10.65818 
1 1 1  -11    5    8 o   20.167   5.4917   3.1010   3.1402   2.1671   4.3414   4.1256   4.5476   18.850   7.5624   21.484   7.9653 -2.634043 10.98346 
1 1 1  -11    5    9 o   26.465   4.9369   7.7632   2.6559   8.3101   3.6096   7.1175   3.9219   27.508   6.6292   25.423   7.3174 2.085117 9.873764 
1 1 1  -11    5   10 o   22.420   4.9635   5.2113   2.5434   3.2954   3.4132   7.6034   3.8138   18.831   6.9131   26.009   7.1243 -7.178400 9.927011 
1 1 1  -11    5   11 o   25.883   4.6009   7.6711   2.4574   9.9306   3.3620   5.0793   3.6008   30.121   5.7875   21.646   7.1539 8.474432 9.201762 
1 1 1  -11    6    1 o   23.178   4.5472   5.7012   2.0770   5.4841   3.7584   5.7967   2.4920   23.009   7.2926   23.348   5.4338 -0.3393784 9.094422 
1 1 1  -11    6    2 o   61.900   2.7307   38.748   3.3788   39.504   4.8739   38.049   4.6882   62.473   3.9008   61.326   3.8224 1.147003 5.461371 
1 1 1  -11    6    3 o   42.931   3.1856   17.480   2.6138   14.783   3.1755   23.147   4.6030   38.189   4.1576   47.674   4.8276 -9.485161 6.371141 
1 1 1  -11    6    4 o   45.481   3.7007   21.120   3.3617   22.688   4.8692   19.693   4.6469   47.102   5.1687   43.859   5.2975 3.242718 7.401304 
1 1 1  -11    6    5 o   40.105   4.2592   16.908   3.3003   20.012   4.7458   14.001   4.5927   44.089   5.3820   36.122   6.6027 7.967724 8.518306 
1 1 1  -11    6    6 o   20.195   5.0937   3.6857   2.5008   3.4358   3.0802   4.1690   4.2836   18.997   6.6062   21.394   7.7551 -2.396879 10.18748 
1 1 1  -11    6    7 o   31.710   4.9553   10.967   3.0655   12.554   4.4297   9.5077   4.2466   34.029   6.7486   29.391   7.2579 4.637842 9.910663 
1 1 1  -11    6    8 o   17.014   4.5085  -0.4298   2.1642  -2.8635   2.5376   6.0638   4.1450   10.059   4.7496   23.968   7.6648 -13.90913 9.017062 
1 1 1  -11    6    9 o   24.430   5.0505   6.4840   2.6109   6.4322   3.4900   6.5499   3.9347   24.298   6.8737   24.562   7.4016 -0.2639885 10.10107 
1 1 1  -11    6   10 f   18.948   4.8676   3.1484   2.5540   5.1838   3.3847   0.4572   3.8919   21.865   6.9196   16.031   6.8480 5.833462 9.735296 
1 1 1  -11    6   11 o   25.826   4.6024   7.6623   2.3773   6.9698   3.2486   8.4607   3.4882   24.568   6.5070   27.084   6.5105 -2.515476 9.204742 
1 1 1  -11    7    1 o   45.233   2.8747   20.736   2.5952   20.587   3.7859   20.868   3.5645   45.060   4.2010   45.406   3.9252 -0.3460808 5.749399 
1 1 1  -11    7    2 o   56.297   2.9451   32.096   3.3142   33.226   4.7828   31.053   4.5968   57.246   4.1774   55.347   4.1526 1.898743 5.890243 
1 1 1  -11    7    3 o   48.986   2.4086   24.228   2.3592   23.629   3.3327   24.829   3.3403   48.374   3.4447   49.598   3.3673 -1.223896 4.817165 
1 1 1  -11    7    4 o   21.601   5.6226   4.1037   3.2156   3.4378   4.5703   4.7566   4.5252   20.775   7.9166   22.426   7.9865 -1.650852 11.24524 
1 1 1  -11    7    5 o   20.517   5.4352   3.1850   3.1241   5.4307   4.4483   0.9991   4.3886   23.279   7.9513   17.755   7.4124 5.523315 10.87044 
1 1 1  -11    7    6 o   17.468   4.4047   2.7036   1.9561   1.9654   2.6658   3.5648   2.8791   15.963   6.0568   18.973   6.3969 -3.010575 8.809375 
1 1 1  -11    7    7 o   62.193   2.6405   39.319   3.2837   39.391   4.6936   39.251   4.5956   62.238   3.7707   62.147   3.6974 0.9111404E-01 5.280966 
1 1 1  -11    7    8 o   17.243   5.0160   1.2887   2.7823   1.5726   3.7524   0.9419   4.1468   17.258   6.9863   17.228   7.1995 0.3059387E-01 10.03199 
1 1 1  -11    7    9 o   59.030   2.4471   35.304   2.8773   34.500   3.8789   36.287   4.2904   58.320   3.3256   59.741   3.5908 -1.421387 4.894241 
1 1 1  -11    7   10 o   20.621   5.0212   4.0421   2.5724   2.2928   3.4484   6.2370   3.8627   17.468   6.8235   23.775   7.3680 -6.307320 10.04233 
1 1 1  -11    8    1 f   51.437   3.1608   26.848   3.2484   28.265   4.7176   25.571   4.4795   52.724   4.4739   50.150   4.4662 2.574547 6.321562 
1 1 1  -11    8    2 o   21.847   4.6374   4.6039   2.3247   2.1900   3.1248   7.5960   3.4790   17.133   6.5409   26.561   6.5756 -9.427889 9.274831 
1 1 1  -11    8    3 o   52.220   3.1452   27.761   3.2834   28.136   4.7243   27.411   4.5666   52.551   4.4950   51.889   4.4003 0.6613998 6.290302 
1 1 1  -11    8    4 o   31.494   5.0983   10.819   3.1436   10.576   4.4183   11.068   4.4735   31.128   7.2293   31.860   7.1909 -0.7319851 10.19660 
1 1 1  -11    8    5 o   27.532   5.3434   8.2052   3.0932   10.391   4.3982   6.0656   4.3512   30.901   7.2364   24.162   7.8640 6.738518 10.68686 
1 1 1  -11    8    6 o   17.895   5.2117   1.1660   3.0749  -0.5670   4.3759   2.8564   4.3218   16.167   7.0861   19.623   7.6443 -3.455856 10.42343 
1 1 1  -11    8    7 o   31.808   4.1782   11.677   2.3874   8.1220   4.0586   13.559   2.9521   27.154   7.3103   36.462   4.0482 -9.308187 8.356318 
1 1 1  -11    8    8 o   18.764   5.0933   2.4394   2.7599   0.7209   3.7690   4.4263   4.0526   16.227   6.8267   21.301   7.5607 -5.073574 10.18668 
1 1 1  -11    8    9 o   13.368   4.3560  -2.8569   2.7312  -4.5233   3.7695  -1.0150   3.9629   11.911   5.6887   14.824   6.5982 -2.912677 8.711913 
1 1 1  -11    8   10 o   21.799   5.0228   4.8212   2.5949   2.9411   3.5535   6.9690   3.7980   18.554   7.0068   25.044   7.1985 -6.489479 10.04556 
1 1 1  -11    9    1 o   38.064   4.2013   14.981   3.1861   15.049   4.7181   14.924   4.3198   38.089   6.1936   38.039   5.6782 0.5008316E-01 8.402508 
1 1 1  -11    9    2 o   68.087   2.5283   46.875   3.4397   48.565   4.9980   45.354   4.7411   69.243   3.6090   66.931   3.5418 2.312279 5.056597 
1 1 1  -11    9    3 o   47.240   3.3460   22.824   3.1609   22.314   4.4575   23.340   4.4829   46.700   4.7725   47.780   4.6912 -1.080105 6.692095 
1 1 1  -11    9    4 o   19.708   5.1892   2.3354   3.0134  -1.2436   4.2405   5.9867   4.2830   15.408   6.8437   24.007   7.8022 -8.599487 10.37839 
1 1 1  -11    9    5 o   69.311   2.4136   48.681   3.3412   51.713   4.7324   45.668   4.7180   71.490   3.3098   67.132   3.5139 4.357986 4.827258 
1 1 1  -11    9    6 o   52.102   3.0960   27.749   3.2250   28.784   4.5890   26.739   4.5332   53.076   4.3230   51.129   4.4332 1.947495 6.192053 
1 1 1  -11    9    7 o   30.417   4.7905   10.059   2.8384   10.128   3.9024   9.9818   4.1361   30.578   6.5699   30.256   6.9735 0.3223476 9.580911 
1 1 1  -11    9    8 o   20.857   3.9319   4.8941   1.7970   6.7648   2.3346   2.1743   2.8150   25.245   4.7971   16.468   6.2312 8.776993 7.863860 
1 1 1  -11    9    9 o   37.104   3.2186   14.056   2.3167   15.104   3.8201   13.445   2.9137   38.043   5.0208   36.164   4.0285 1.879604 6.437142 
1 1 1  -11    9   10 o   35.462   3.8240   13.180   2.7065   13.654   3.7586   12.670   3.9005   36.186   5.1935   34.737   5.6143 1.448627 7.648037 
1 1 1  -11   10    1 o   13.794   4.1054  -0.0000   2.0011  -1.5868   2.8454   1.5530   2.8150   11.973   5.4417   15.615   6.1485 -3.642013 8.210701 
1 1 1  -11   10    2 o   57.489   2.7975   33.567   3.2148   33.092   4.5993   34.021   4.4954   57.075   4.0292   57.903   3.8818 -0.8283882 5.594900 
1 1 1  -11   10    3 o   87.490   1.9526   76.559   3.3782   80.551   5.2365   73.714   4.4214   89.391   2.9290   85.589   2.5829 3.801590 3.905145 
1 1 1  -11   10    4 o   21.983   5.2931   4.4133   2.9837   1.4370   4.2382   7.3378   4.2012   17.946   7.3684   26.021   7.6009 -8.074501 10.58617 
1 1 1  -11   10    5 o   45.258   2.8574   20.614   2.4075   21.580   4.3125   20.177   2.9017   45.870   4.7009   44.646   3.2497 1.223625 5.714809 
1 1 1  -11   10    6 o   15.474   4.7756  -1.3260   2.9217  -3.9843   4.0257   1.6324   4.2469   12.872   6.0495   18.076   7.3911 -5.203921 9.551214 
1 1 1  -11   10    7 o   62.228   2.2123   39.533   2.6741   37.500   4.2667   40.849   3.4318   60.808   3.5084   63.647   2.6960 -2.839821 4.424555 
1 1 1  -11   10    8 o   30.857   4.7459   10.535   2.8416   11.809   3.8601   9.0282   4.1985   33.151   6.0462   28.562   7.3171 4.588320 9.491896 
1 1 1  -11   10    9 o   40.483   3.6867   17.283   2.9361   20.797   4.1628   13.804   4.1417   44.797   4.6463   36.169   5.7254 8.627735 7.373488 
1 1 1  -11   10   10 o   40.788   3.3905   17.510   2.7592   19.152   3.9607   15.961   3.8461   42.712   4.6366   38.864   4.9481 3.847485 6.780965 
1 1 1  -11   11    1 o   57.660   2.8914   34.452   3.2585   26.996   4.7113   41.289   4.5116   51.443   4.5791   63.876   3.5315 -12.43248 5.782742 
1 1 1  -11   11    2 o   48.887   3.0348   26.361   2.6232   19.548   4.6332   29.574   3.1823   43.618   5.3111   54.155   2.9382 -10.53708 6.069657 
1 1 1  -11   11    3 o   80.410   2.1699   65.379   3.4854   63.265   5.0004   67.377   4.8607   79.121   3.1600   81.700   2.9747 -2.579247 4.339866 
1 1 1  -11   11    4 o   32.549   4.7542   11.509   2.9937   12.090   4.2576   10.941   4.2103   33.427   6.6036   31.671   6.8413 1.755890 9.508460 
1 1 1  -11   11    5 o   20.934   5.1721   3.4350   2.9477  -0.1307   4.0852   7.3080   4.2576   16.003   6.9296   25.865   7.6802 -9.862053 10.34429 
1 1 1  -11   11    6 o   46.424   4.5854   21.853   4.0660   20.368   4.9853   24.804   7.0270   44.388   5.6155   48.459   7.2505 -4.070885 9.170795 
1 1 1  -11   11    7 o   47.350   3.1246   23.018   2.9576   22.856   4.1143   23.191   4.2544   47.194   4.3589   47.505   4.4779 -0.3106079 6.249132 
1 1 1  -11   11    8 o   73.436   2.2372   54.705   3.2781   49.695   4.5361   60.182   4.7428   69.893   3.2450   76.979   3.0806 -7.086411 4.474387 
1 1 1  -11   11    9 o   32.112   4.6901   11.621   2.9559   7.6761   4.3057   15.137   4.0653   26.167   7.7112   38.058   5.3409 -11.89129 9.380230 
1 1 1  -11   12    1 o   47.465   3.1197   22.759   2.9355   18.975   3.9411   27.476   4.3995   43.045   4.5779   51.885   4.2396 -8.839691 6.239493 
1 1 1  -11   12    2 o   21.694   5.4788   4.4783   3.0075   4.8132   4.4161   4.1887   4.1072   22.264   7.8936   21.125   7.6001 1.139837 10.95762 
1 1 1  -11   12    3 o   18.318   5.1926   1.3035   3.0264   4.1888   4.4629  -1.1531   4.1179   21.476   7.9029   15.161   6.7378 6.314888 10.38527 
1 1 1  -11   12    4 o   32.706   4.6572   11.603   2.9399   10.531   4.1231   12.711   4.1931   31.051   6.8243   34.362   6.3394 -3.310909 9.314500 
1 1 1  -11   12    5 o   57.870   2.6884   33.932   3.1064   31.735   4.2580   36.431   4.5421   55.872   3.8105   59.868   3.7934 -3.995975 5.376815 
1 1 1  -11   12    6 o   59.329   2.6216   35.863   3.0889   30.679   4.3189   41.292   4.4195   54.868   3.9357   63.789   3.4641 -8.921440 5.243120 
1 1 1  -11   12    7 o   48.993   3.0130   24.568   2.9207   20.138   4.0506   29.365   4.2154   44.306   4.5711   53.679   3.9265 -9.373474 6.025981 
1 1 1  -11   12    8 o   43.137   3.3305   19.277   2.8700   18.066   3.9709   20.601   4.1528   41.704   4.7608   44.570   4.6587 -2.865807 6.661032 
1 1 1  -11   12    9 o   28.546   5.0006   9.1313   2.8429   8.8348   4.0604   9.4164   3.9818   28.049   7.2016   29.042   6.9399 -0.9926872 10.00128 
1 1 1  -11   13    1 o   96.200   1.9606   92.922   3.7610   83.819   5.1361  103.448   5.5227   91.130   2.8180  101.269   2.7268 -10.13946 3.921263 
1 1 1  -11   13    2 o   19.579   5.1252   2.0188   2.9826   6.5169   4.3828  -1.8611   4.0704   24.680   7.8805   14.478   6.5552 10.20140 10.25048 
1 1 1  -11   13    3 o   42.039   3.5884   18.217   3.0138   18.406   4.3741   18.047   4.1583   42.220   5.1802   41.859   4.9671 0.3605347 7.176796 
1 1 1  -11   13    4 o   52.502   2.9247   28.127   3.0646   25.950   4.3181   30.336   4.3501   50.418   4.2823   54.587   3.9846 -4.169388 5.849359 
1 1 1  -11   13    5 o   37.374   4.0402   14.734   2.9112   12.106   4.0853   17.445   4.1496   33.564   6.3175   41.184   5.0378 -7.619789 8.080302 
1 1 1  -11   13    6 f   25.457   5.2186   7.1176   2.8090   7.1990   3.8937   7.0293   4.0563   25.585   7.2676   25.328   7.4910 0.2569103 10.43713 
1 1 1  -11   13    7 o   39.259   3.6202   16.073   2.8408   15.317   3.9656   16.870   4.0714   38.293   5.1780   40.225   5.0608 -1.932297 7.240398 
1 1 1  -11   13    8 o   22.033   5.3275   5.0262   2.8373   5.9086   4.0817   4.2011   3.9469   23.342   7.6166   20.724   7.4508 2.618084 10.65493 
1 1 1  -11   13    9 o   45.367   3.1459   21.845   2.8503   21.191   4.0978   22.458   3.9672   44.624   4.5914   46.110   4.3020 -1.485462 6.291893 
1 1 1  -11   14    1 o   51.849   2.6924   27.642   2.7547   29.865   3.7098   24.909   4.1129   54.283   3.4171   49.415   4.1616 4.867374 5.384702 
1 1 1  -11   14    2 o   34.205   4.1548   12.282   2.7419   12.639   4.2477   12.027   3.5900   34.263   6.4357   34.148   5.2565 0.1148262 8.309557 
1 1 1  -11   14    3 o   42.288   3.9597   19.523   3.0205   11.621   4.2841   27.333   4.2593   32.758   6.7694   51.818   4.1099 -19.06015 7.919358 
1 1 1  -11   14    4 o   39.271   3.9578   16.332   2.9811   19.530   4.2053   13.102   4.2267   43.609   4.8215   34.934   6.2778 8.675278 7.915683 
1 1 1  -11   14    5 o   90.613   2.0640   83.108   3.7354   81.724   5.3970   84.381   5.1754   89.858   3.0031   91.368   2.8322 -1.509781 4.127915 
1 1 1  -11   14    6 o   20.131   4.7216   2.1591   2.8553   8.3868   4.0517  -3.9850   4.0244   27.444   7.2660   12.818   6.0314 14.62624 9.443141 
1 1 1  -11   14    7 o   27.404   5.1529   8.4769   2.8734   8.1992   4.0874   8.7482   4.0401   26.946   7.3731   27.861   7.2004 -0.9141178 10.30573 
1 1 1  -11   14    8 o   59.064   2.6838   35.871   3.1520   32.470   4.5420   39.031   4.3777   56.263   4.0364   61.865   3.5381 -5.602440 5.367543 
1 1 1  -11   15    1 o   15.458   4.4138   0.1745   2.2516  -2.1277   2.9668   3.3019   3.4579   11.774   5.4237   19.142   6.9649 -7.367317 8.827613 
1 1 1  -11   15    2 o   22.701   4.9421   5.4530   2.5957   3.0145   3.8354   7.5139   3.5259   19.179   7.2685   26.223   6.6981 -7.044287 9.884124 
1 1 1  -11   15    3 o   35.704   4.2572   13.709   2.9206   10.828   4.1329   16.582   4.1279   31.403   6.7735   40.006   5.1590 -8.603811 8.514448 
1 1 1  -11   15    4 o   47.228   3.2011   22.898   3.0224   22.869   4.3328   22.925   4.2182   47.181   4.5917   47.275   4.4613 -0.9349823E-01 6.402133 
1 1 1  -11   15    5 o   28.696   5.2161   8.7983   3.0587   12.540   4.7079   6.0648   4.0237   33.671   7.2008   23.721   7.5484 9.949793 10.43212 
1 1 1  -11   15    6 o   30.077   5.8728   9.6255   3.3940   12.994   6.3301   8.2664   4.0208   33.098   9.2233   27.057   7.2725 6.040771 11.74560 
1 1 1  -11   15    7 o   70.265   2.1953   51.052   2.8945   47.269   4.9481   53.020   3.5688   68.056   3.6354   72.474   2.4621 -4.418259 4.390666 
1 1 1  -11   15    8 o   15.579   4.4744   1.4493   1.9674   2.9544   3.7896   0.8939   2.3019   18.042   7.1244   13.116   5.4150 4.925716 8.948749 
1 1 1  -11   16    1 o   15.244   4.4613   0.8835   2.2178   1.2079   2.9491   0.4612   3.3647   15.296   6.1929   15.192   6.4235 0.1038408 8.922606 
1 1 1  -11   16    2 o   59.056   2.2290   34.580   2.5863   26.620   3.4202   45.211   3.9526   51.237   3.3376   66.874   2.9553 -15.63663 4.457923 
1 1 1  -11   16    3 o   27.062   4.7523   8.0080   2.5611   8.3328   3.7255   7.7169   3.5265   27.566   6.7924   26.558   6.6482 1.008373 9.504534 
1 1 1  -11   16    4 o   40.898   3.6269   17.432   2.9561   16.732   4.3077   18.055   4.0640   40.043   5.3789   41.753   4.8666 -1.710648 7.253723 
1 1 1  -11   16    5 o   39.300   3.8346   16.311   2.9867   15.482   4.4586   16.985   4.0225   38.242   5.8294   40.358   4.9835 -2.116142 7.669269 
1 1 1  -11   16    6 o   45.607   3.5139   22.222   3.1075   17.963   4.6775   25.587   4.1577   41.326   5.6592   49.888   4.1670 -8.561901 7.027854 
1 1 1  -11   16    7 o   43.239   3.5133   19.454   3.0238   21.170   4.5561   18.104   4.0425   44.887   5.0751   41.592   4.8597 3.294819 7.026652 
1 1 1  -11   17    1 o   46.132   2.6029   21.392   2.3738   17.389   3.1617   26.564   3.5937   41.222   3.8350   51.042   3.5203 -9.819752 5.205778 
1 1 1  -11   17    2 o   23.194   4.2445   5.8642   1.9762   6.3447   2.9622   5.4789   2.6528   24.010   6.1433   22.378   5.8587 1.632204 8.489070 
1 1 1  -11   17    3 o   42.062   2.9337   18.975   2.3571   22.228   3.1076   14.568   3.6171   46.703   3.3270   37.421   4.8329 9.281635 5.867375 
1 1 1  -11   17    4 o   48.601   3.0399   24.456   2.9423   22.756   4.2524   26.018   4.0753   46.891   4.5344   50.311   4.0502 -3.420288 6.079864 
1 1 1  -11   17    5 o   23.499   4.7105   4.1652   2.2285   11.076   4.5152   1.9395   2.5623   31.398   7.3186   15.600   5.9326 15.79788 9.421097 
1 1 1  -11   17    6 o   67.196   2.4610   45.966   3.2905   47.412   4.9387   44.811   4.4125   68.084   3.6269   66.307   3.3273 1.777130 4.921909 
1 1 1  -11   18    1 o   24.908   4.1382   6.4868   2.3177   1.9384   3.1993   11.510   3.3622   16.599   6.5488   33.217   5.0610 -16.61767 8.276466 
1 1 1  -11   18    2 o   31.033   3.9370   10.177   2.3617   7.7638   3.1843   13.128   3.5209   26.559   6.1169   35.507   4.9581 -8.947393 7.873942 
1 1 1  -11   18    3 o   22.258   5.0726   5.3513   2.5653   5.4950   3.5289   5.1903   3.7358   22.462   7.0589   22.053   7.2868 0.4097309 10.14518 
1 1 1  -11   18    4 o   65.895   2.2663   43.912   2.9791   39.959   4.0731   48.459   4.3685   62.706   3.2478   69.083   3.1618 -6.376881 4.532660 
1 1 1  -11   18    5 o   24.732   5.1808   6.8913   2.8396   4.7543   4.1186   8.8276   3.9203   21.516   7.6235   27.949   7.0176 -6.433367 10.36169 
1 1 1  -11   19    1 o   20.068   4.8478   4.0891   2.3443   3.7387   3.3072   4.4430   3.3237   19.481   6.8385   20.656   6.8731 -1.175058 9.695604 
1 1 1  -11   19    2 o   19.359   4.7102   3.3717   2.3152   1.4122   3.1361   5.7187   3.4322   15.833   6.3962   22.884   6.9163 -7.050723 9.420481 
1 1 1  -11   19    3 o   39.691   3.3655   16.411   2.5947   11.757   3.5632   21.665   3.7857   33.495   5.3190   45.888   4.1249 -12.39343 6.731031 
1 1 1  -11   19    4 o   18.193   4.9951   2.8364   2.6312   1.8633   3.7389   3.7913   3.7036   16.961   6.9351   19.425   7.1909 -2.464170 9.990223 
1 1 1  -11   20    1 o   17.972   7.8657   0.0000   0.0000  ?   ?    1.5222   5.3753  ?   ?    17.972   7.8657      ?      ? 
1 1 1  -11   20    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0    1 o   30.302   6.0072   11.331   3.2634   15.554   4.7959   7.6906   4.4535   37.452   7.1353   23.152   9.6662 -0.000000 0.000000 
1 1 1  -10    0    2 o   39.214   4.5484   16.400   3.3059   14.782   4.5036   18.291   4.8682   36.602   6.8235   41.827   6.0159 0.000000 0.000000 
1 1 1  -10    0    3 o   54.066   3.4191   29.863   3.5939   28.533   4.6765   31.781   5.6167   52.685   4.5012   55.447   5.1478 0.000000 0.000000 
1 1 1  -10    0    4 o   70.652   2.7832   49.993   3.8699   46.243   5.0672   55.241   5.9946   67.525   3.7769   73.778   4.0889 0.000000 0.000000 
1 1 1  -10    0    5 o   83.949   2.5263   71.495   4.1555   72.782   5.4390   69.690   6.4405   84.950   3.2113   82.947   3.9007 0.000000 0.000000 
1 1 1  -10    0    6 o   15.887   6.2278   2.2231   3.1756  -0.9966   4.1618   6.7105   4.9132   10.820   7.2358   20.954   10.138 0.000000 0.000000 
1 1 1  -10    0    7 o   28.348   6.3737   10.179   3.1622   12.060   4.8823   8.8199   4.1503   31.019   9.0721   25.676   8.9550 -0.000000 0.000000 
1 1 1  -10    0    8 o   47.104   4.8422   20.261   3.3195   18.510   3.6187   29.557   8.3374   42.201   4.3715   52.007   8.6415 0.000000 0.000000 
1 1 1  -10    0    9 o   73.398   3.4944   55.381   5.0313   56.552   6.7106   53.878   7.6033   74.437   4.5426   72.359   5.3110 0.000000 0.000000 
1 1 1  -10    0   10 o   18.447   6.8389   5.1975   3.4043   6.6978   4.7078   3.5532   4.9285   20.783   9.9384   16.112   9.3974 0.000000 0.000000 
1 1 1  -10    0   11 f   40.872   4.9031   18.417   3.6209   20.006   4.9045   16.513   5.3682   44.074   5.4853   37.670   8.1285 0.000000 0.000000 
1 1 1  -10    0   12 o   38.245   5.2507   16.227   3.5317   12.615   4.6819   20.996   5.3798   31.984   8.4918   44.506   6.1781 0.000000 0.000000 
1 1 1  -10    1    1 o   39.712   2.9728   15.989   2.3452   18.101   3.3156   13.874   3.3176   42.373   3.9124   37.051   4.4771 5.322163 5.945695 
1 1 1  -10    1    2 o   35.841   3.3386   13.071   2.3803   12.154   3.4686   13.887   3.2725   34.620   5.0095   37.063   4.4147 -2.443306 6.677226 
1 1 1  -10    1    3 o   37.821   3.2515   14.675   2.4220   11.948   3.4637   17.284   3.3879   34.289   5.0507   41.354   4.0962 -7.065369 6.503012 
1 1 1  -10    1    4 o   49.520   2.4888   24.746   2.4634   24.203   3.5201   25.266   3.4485   48.979   3.5935   50.061   3.4443 -1.082073 4.977598 
1 1 1  -10    1    5 o   19.078   4.7134   3.1220   2.3241   1.2220   3.2502   5.1100   3.3246   16.027   6.4961   22.129   6.8312 -6.102591 9.426787 
1 1 1  -10    1    6 o   20.660   4.6699   4.2419   2.2636   5.8685   3.1476   2.4995   3.2577   23.480   6.4903   17.840   6.7162 5.640659 9.339724 
1 1 1  -10    1    7 o   53.851   2.6485   30.094   2.7001   31.862   3.3788   26.969   4.4917   56.215   3.0052   51.486   4.3621 4.729374 5.297074 
1 1 1  -10    1    8 o   50.062   3.5200   25.802   3.4072   17.961   4.7026   34.466   4.9434   41.844   5.6192   58.281   4.2410 -16.43665 7.040003 
1 1 1  -10    1    9 o   62.955   2.4501   40.593   2.9571   38.190   4.8587   42.006   3.7268   61.349   3.9599   64.561   2.8863 -3.212097 4.900155 
1 1 1  -10    1   10 o   38.493   3.2773   15.379   2.4263   14.501   3.9540   15.909   3.0728   37.458   5.2779   39.529   3.8868 -2.070286 6.554679 
1 1 1  -10    1   11 o   17.709   4.7417   2.2306   2.4375   0.0829   3.5300   4.1881   3.3700   15.076   6.4836   20.342   6.9208 -5.265306 9.483366 
1 1 1  -10    1   12 f   26.734   4.5566   7.9453   2.4463   5.8746   3.4412   10.061   3.4784   23.084   6.9150   30.384   5.9358 -7.299604 9.113180 
1 1 1  -10    2    1 o   66.199   1.9623   43.997   2.5968   44.472   3.7405   43.555   3.6079   66.541   2.8107   65.858   2.7392 0.6824722 3.924661 
1 1 1  -10    2    2 o   80.311   1.7810   64.597   2.8575   68.355   4.1538   61.221   3.9372   82.524   2.5167   78.098   2.5207 4.425720 3.561959 
1 1 1  -10    2    3 o   67.208   1.9198   45.531   2.5630   44.014   3.8179   46.776   3.4580   66.165   2.8852   68.251   2.5333 -2.086494 3.839503 
1 1 1  -10    2    4 o   33.544   3.3842   12.120   2.0690   13.510   2.6182   9.8093   3.3761   36.591   3.5777   30.497   5.7456 6.093576 6.768479 
1 1 1  -10    2    5 o   78.747   1.7583   62.389   2.7617   63.207   3.7839   61.457   4.0401   79.316   2.3853   78.178   2.5839 1.137756 3.516580 
1 1 1  -10    2    6 o   52.106   2.2233   27.447   2.3027   26.491   3.4177   28.241   3.1161   51.248   3.3345   52.964   2.9417 -1.716049 4.446651 
1 1 1  -10    2    7 o   13.974   4.2927  -0.3821   2.2409   0.0803   3.1155  -0.8778   3.2255   14.353   6.1289   13.595   6.0123 0.7579670 8.585473 
1 1 1  -10    2    8 o   21.781   5.0114   4.7233   2.5400   3.4986   3.5241   6.0473   3.6641   19.663   7.0434   23.898   7.1307 -4.234968 10.02276 
1 1 1  -10    2    9 o   24.497   5.4376   6.0224   3.1746   2.6946   4.5015   9.3149   4.4776   19.799   7.7818   29.194   7.5968 -9.394934 10.87510 
1 1 1  -10    2   10 o   19.420   5.0491   3.2212   2.6237   4.5728   3.7361   1.9061   3.6853   21.325   7.2870   17.514   6.9910 3.810188 10.09824 
1 1 1  -10    2   11 o   73.021   2.0065   53.891   2.9283   54.166   4.2246   53.636   4.0626   73.187   2.8861   72.855   2.7881 0.3320541 4.012914 
1 1 1  -10    2   12 o   17.869   4.9375   1.9773   2.8449   4.4960   3.3744  -4.2127   5.2901   20.705   6.9254   15.032   7.0395 5.673215 9.874961 
1 1 1  -10    3    1 o   44.134   2.4990   19.465   2.1949   18.066   2.9315   21.249   3.3113   42.351   3.4609   45.917   3.6057 -3.566093 4.997928 
1 1 1  -10    3    2 o  120.037   1.6976  144.869   4.0673  138.987   5.8602  150.337   5.6497  117.665   2.4902  122.409   2.3077 -4.743599 3.395101 
1 1 1  -10    3    3 o   78.884   1.7804   62.620   2.7997   60.626   4.0898   64.379   3.8408   77.684   2.6323   80.084   2.3980 -2.399956 3.560816 
1 1 1  -10    3    4 o   42.010   2.8000   17.836   2.3513   18.653   3.3790   17.070   3.2741   42.945   3.9341   41.076   3.9854 1.868938 5.600046 
1 1 1  -10    3    5 o   21.270   4.1656   4.6052   1.9419   2.4302   2.6730   7.0357   2.8257   16.830   6.1237   25.710   5.6488 -8.879698 8.331170 
1 1 1  -10    3    6 o   83.043   1.7648   69.491   2.9234   73.141   4.0666   65.588   4.2056   85.324   2.3830   80.763   2.6037 4.561340 3.529581 
1 1 1  -10    3    7 o   38.900   3.4353   15.474   2.6667   16.030   3.6954   14.870   3.8520   39.662   4.6586   38.138   5.0501 1.523773 6.870607 
1 1 1  -10    3    8 o   28.564   4.5495   8.7455   2.5344   8.3422   3.4847   9.1985   3.6927   27.870   6.3855   29.259   6.4821 -1.388840 9.099023 
1 1 1  -10    3    9 o   20.102   4.9823   3.0465   2.7943   6.6287   3.8787  -0.8188   4.0291   24.851   7.3174   15.353   6.7636 9.498104 9.964527 
1 1 1  -10    3   10 o   41.696   3.2255   17.830   2.6891   18.010   3.7713   17.643   3.8353   41.924   4.4977   41.467   4.6245 0.4569244 6.451022 
1 1 1  -10    3   11 o   19.488   4.5761   3.1714   2.1688   6.3077   3.4888   1.1961   2.7687   24.047   6.8951   14.929   6.0184 9.118171 9.152288 
1 1 1  -10    3   12 o   33.444   3.8233   11.950   2.4668   14.018   3.4986   9.9048   3.4787   36.753   4.7596   30.135   5.9846 6.618361 7.646533 
1 1 1  -10    4    1 o   92.305   1.6579   85.237   3.0543   93.335   4.4481   78.013   4.2013   96.445   2.3060   88.164   2.3827 8.280876 3.315861 
1 1 1  -10    4    2 o   81.187   1.7683   66.309   2.8616   64.452   4.1888   67.935   3.9186   80.103   2.6147   82.270   2.3815 -2.167458 3.536672 
1 1 1  -10    4    3 o   83.573   1.6847   70.282   2.8029   68.207   4.1337   72.047   3.8134   82.411   2.5080   84.734   2.2502 -2.323044 3.369465 
1 1 1  -10    4    4 o   29.884   3.9703   9.4609   2.2858   13.045   3.2921   6.1248   3.1762   35.821   4.5952   23.947   6.4759 11.87364 7.940628 
1 1 1  -10    4    5 o   26.098   4.0161   7.7853   2.0844   4.0338   3.2811   10.324   2.6989   20.285   6.8290   31.911   4.2287 -11.62633 8.032247 
1 1 1  -10    4    6 o   45.755   2.6948   21.164   2.4603   20.665   3.3509   21.747   3.6239   45.186   3.7079   46.323   3.9116 -1.136963 5.389673 
1 1 1  -10    4    7 o   78.377   1.9923   61.751   3.1203   58.402   4.3285   65.374   4.5021   76.163   2.8416   80.590   2.7932 -4.426941 3.984569 
1 1 1  -10    4    8 o   46.374   2.8933   21.871   2.6653   18.735   3.7225   25.170   3.8180   42.914   4.3372   49.834   3.8307 -6.920540 5.786614 
1 1 1  -10    4    9 o   47.746   2.9794   23.172   2.8412   22.478   3.8963   23.961   4.1520   46.997   4.1452   48.495   4.2809 -1.497795 5.958894 
1 1 1  -10    4   10 o   14.367   4.5124  -1.1527   2.6055  -2.0036   3.5636  -0.1755   3.8190   13.284   6.0516   15.450   6.6953 -2.166088 9.024851 
1 1 1  -10    4   11 o   16.114   4.7123   0.8119   2.5130  -0.4817   3.5056   2.1794   3.6044   14.506   6.3504   17.721   6.9638 -3.214624 9.424593 
1 1 1  -10    4   12 o   12.513   4.0242  -2.8742   2.3509   0.4253   3.3577  -6.0470   3.2927   15.023   6.3872   10.004   4.8968 5.019252 8.048309 
1 1 1  -10    5    1 o   11.897   3.8136  -3.2272   2.1704   0.4267   3.0045  -7.2153   3.1389   14.582   6.1130   9.2110   4.5614 5.371108 7.627282 
1 1 1  -10    5    2 f  124.432   1.7046  155.362   4.2388  157.358   6.1353  153.539   5.8631  125.188   2.4504  123.676   2.3704 1.512512 3.409277 
1 1 1  -10    5    3 o   20.806   4.7527   4.3330   2.2953   3.1747   3.3105   5.4055   3.1853   18.954   6.8228   22.659   6.6182 -3.704891 9.505342 
1 1 1  -10    5    4 o   41.090   2.8352   17.163   2.3222   16.171   3.3568   18.073   3.2159   39.921   4.2043   42.258   3.8050 -2.337475 5.670467 
1 1 1  -10    5    5 o   49.045   2.4593   24.283   2.4109   24.920   3.3849   23.627   3.4347   49.707   3.4048   48.382   3.5495 1.324871 4.918535 
1 1 1  -10    5    6 o   55.089   2.2859   30.772   2.5048   32.180   3.4201   29.142   3.6787   56.488   3.0273   53.691   3.4258 2.796524 4.571722 
1 1 1  -10    5    7 o   44.577   2.8581   22.059   2.3091   13.945   3.6648   27.401   2.9737   36.979   4.9552   52.175   2.8497 -15.19578 5.716227 
1 1 1  -10    5    8 o   53.095   2.5328   28.526   2.6864   26.666   3.7457   30.497   3.8551   51.301   3.6507   54.889   3.5117 -3.588177 5.065566 
1 1 1  -10    5    9 o   34.276   4.0938   12.209   2.7105   9.7349   3.6387   15.293   4.0627   30.038   6.2624   38.514   5.2743 -8.476156 8.187572 
1 1 1  -10    5   10 o   37.533   3.8067   14.617   2.6914   10.127   3.6256   20.129   4.0167   30.704   6.1212   44.361   4.5273 -13.65786 7.613445 
1 1 1  -10    5   11 o   17.667   4.5367   2.3333   2.0473   4.4577   3.4269   1.1542   2.5530   20.883   6.9790   14.450   5.7983 6.433356 9.073436 
1 1 1  -10    5   12 o   20.471   4.9622   4.1838   2.4604   3.2634   3.3448   5.2690   3.6319   18.770   6.8481   22.172   7.1832 -3.401798 9.924459 
1 1 1  -10    6    1 o   27.243   4.3170   7.9657   2.2924   7.1180   3.3797   8.6881   3.1197   25.798   6.5389   28.688   5.6382 -2.890217 8.634049 
1 1 1  -10    6    2 o   21.704   4.7705   4.8673   2.2972   4.3309   3.3299   5.3544   3.1732   20.847   6.8795   22.561   6.6107 -1.713814 9.540947 
1 1 1  -10    6    3 o   41.823   2.7861   17.676   2.3277   18.929   3.3674   16.531   3.2211   43.245   3.8934   40.401   3.9864 2.843739 5.572279 
1 1 1  -10    6    4 o   19.971   4.7898   3.7828   2.3401   5.1236   3.2840   2.3996   3.3354   22.149   6.7796   17.792   6.7679 4.356657 9.579517 
1 1 1  -10    6    5 o   52.135   2.3478   27.414   2.4475   27.427   3.4277   27.400   3.4960   52.153   3.2862   52.118   3.3539 0.3518677E-01 4.695524 
1 1 1  -10    6    6 o   50.694   2.4253   26.259   2.3894   24.724   3.7992   27.264   3.0734   49.384   3.8466   52.004   2.9549 -2.619972 4.850541 
1 1 1  -10    6    7 o   20.899   5.0350   4.1958   2.5893   5.5224   3.5216   2.6345   3.8203   22.960   7.0190   18.838   7.2206 4.122547 10.06993 
1 1 1  -10    6    8 o   20.700   5.0029   3.7773   2.7044   6.6204   3.7772   0.7867   3.8739   24.785   7.1965   16.614   6.9518 8.171192 10.00586 
1 1 1  -10    6    9 o   28.508   4.7210   8.6983   2.6539   6.7889   3.5548   11.103   3.9890   24.967   6.8955   32.049   6.4500 -7.081917 9.441959 
1 1 1  -10    6   10 f   39.995   3.3821   16.334   2.6902   15.952   3.6010   16.817   4.0471   39.511   4.5570   40.480   4.9989 -0.9692726 6.764245 
1 1 1  -10    6   11 o   41.478   3.3088   17.922   2.6954   18.890   3.5573   16.617   4.1303   42.942   4.1420   40.014   5.1611 2.928699 6.617657 
1 1 1  -10    6   12 o   19.966   4.8145   4.0523   2.3083   3.9007   3.2676   4.2033   3.2611   19.717   6.8093   20.214   6.8081 -0.4973640 9.628964 
1 1 1  -10    7    1 o   32.996   3.4419   11.128   2.2624   10.608   3.2992   11.589   3.1084   32.234   5.1176   33.759   4.6039 -1.524445 6.883711 
1 1 1  -10    7    2 o   19.588   4.5720   3.6060   2.0759   5.0402   3.2608   2.6286   2.6919   21.982   6.7612   17.195   6.1561 4.786886 9.143930 
1 1 1  -10    7    3 o   15.835   4.2996   1.5042   2.0588  -1.0140   3.2687   3.1601   2.6507   13.578   6.0226   18.092   6.1380 -4.514118 8.599226 
1 1 1  -10    7    4 o   38.380   3.0945   14.947   2.3720   13.970   3.3396   15.941   3.3696   37.099   4.5009   39.661   4.2479 -2.562138 6.188901 
1 1 1  -10    7    5 o   17.693   4.7209   2.4318   2.2907   1.8801   3.2158   3.0002   3.2640   16.829   6.5862   18.558   6.7654 -1.729549 9.441837 
1 1 1  -10    7    6 o   27.929   4.6901   8.4572   2.5966   9.9138   3.6308   6.9324   3.7149   30.474   6.1727   25.384   7.0631 5.090857 9.380288 
1 1 1  -10    7    7 o   16.388   4.4924   1.8363   2.1220   0.3562   3.5312   2.6730   2.6548   15.559   6.5796   17.217   6.1186 -1.658138 8.984897 
1 1 1  -10    7    8 o   32.456   4.3162   11.214   2.6961   10.946   3.7151   11.513   3.9188   32.062   6.0156   32.850   6.1914 -0.7887764 8.632489 
1 1 1  -10    7    9 o   39.179   3.4792   16.027   2.6754   17.556   3.5788   14.089   4.0282   41.455   4.3164   36.903   5.4578 4.551991 6.958409 
1 1 1  -10    7   10 o   14.894   4.5985  -0.4933   2.5772  -0.9372   3.4463   0.0698   3.8817   13.964   6.1900   15.825   6.8020 -1.861600 9.196969 
1 1 1  -10    7   11 o   28.351   4.6491   8.9426   2.5860   9.2702   3.5630   8.5779   3.7591   28.992   6.3200   27.710   6.8200 1.282295 9.298127 
1 1 1  -10    7   12 o   18.356   4.9122   2.8490   2.4840   2.2340   3.5004   3.4729   3.5257   17.465   6.8628   19.248   7.0300 -1.782309 9.824389 
1 1 1  -10    8    1 o   27.503   4.1535   8.0952   2.2536   6.2511   3.3043   9.6989   3.0814   24.176   6.6355   30.829   4.9975 -6.653481 8.306919 
1 1 1  -10    8    2 o   16.056   4.4668   0.9566   2.2458   3.3235   3.2642  -1.1710   3.0948   19.092   6.7846   13.020   5.8120 6.072161 8.933690 
1 1 1  -10    8    3 f   16.224   4.6227   1.3288   2.3078   1.4937   3.2530   1.1616   3.2746   16.423   6.5639   16.025   6.5109 0.3985233 9.245361 
1 1 1  -10    8    4 o  109.566   1.6740  120.586   3.6682  121.562   5.1830  119.606   5.1922  110.012   2.3557  109.119   2.3792 0.8931427 3.348060 
1 1 1  -10    8    5 o   40.714   2.8796   16.817   2.3434   16.041   3.2594   17.647   3.3715   39.739   4.1010   41.690   4.0435 -1.950584 5.759192 
1 1 1  -10    8    6 o   93.285   1.8447   87.569   3.4387   85.365   4.9267   89.662   4.8017   92.127   2.6739   94.444   2.5421 -2.316643 3.689422 
1 1 1  -10    8    7 o   19.990   5.0192   3.2224   2.6847   0.6755   3.7428   5.9215   3.8530   16.284   6.8245   23.697   7.3619 -7.413279 10.03845 
1 1 1  -10    8    8 f   53.584   2.6284   29.089   2.8147   28.890   3.9006   29.306   4.0657   53.405   3.6519   53.763   3.7812 -0.3579254 5.256789 
1 1 1  -10    8    9 o   18.623   5.0642   2.5950   2.7056   3.7016   3.6554   1.2541   4.0237   19.936   7.1702   17.309   7.1535 2.626596 10.12839 
1 1 1  -10    8   10 o   26.644   4.4822   8.0136   2.5813   11.722   3.4683   3.4079   3.8650   33.626   5.1571   19.661   7.3324 13.96540 8.964388 
1 1 1  -10    8   11 o   16.031   4.5356   1.6236   2.2206  -0.8053   4.0451   2.6713   2.6567   15.120   6.7040   16.943   6.1108 -1.822721 9.071153 
1 1 1  -10    8   12 o   24.968   4.6830   7.0867   2.4037   5.7503   3.3687   8.4728   3.4309   22.554   6.8591   27.382   6.3776 -4.828304 9.365946 
1 1 1  -10    9    1 o   56.048   2.0342   31.427   2.2548   32.781   3.4886   30.455   2.9550   57.057   3.0571   55.039   2.6845 2.018360 4.068487 
1 1 1  -10    9    2 o   61.537   1.9499   37.971   2.3873   39.114   3.5862   37.062   3.1991   62.350   2.8758   60.723   2.6342 1.627895 3.899901 
1 1 1  -10    9    3 o   56.779   2.1863   32.520   2.4759   29.581   3.4842   35.518   3.5189   54.168   3.2161   59.391   2.9624 -5.223648 4.372578 
1 1 1  -10    9    4 o   37.544   3.1011   14.338   2.3272   13.678   3.2529   15.030   3.3309   36.652   4.4376   38.437   4.3330 -1.785038 6.202184 
1 1 1  -10    9    5 o   25.070   4.8380   6.7410   2.5486   8.5582   3.5934   4.9017   3.6152   28.204   6.4994   21.936   7.1681 6.268381 9.676004 
1 1 1  -10    9    6 o   68.425   2.0765   47.156   2.8405   48.560   4.0114   45.743   4.0229   69.455   2.8877   67.395   2.9846 2.059738 4.152906 
1 1 1  -10    9    7 o   32.936   4.2854   11.562   2.7177   11.167   3.7756   11.987   3.9149   32.342   6.0610   33.531   6.0599 -1.188782 8.570779 
1 1 1  -10    9    8 o   51.949   2.6853   27.412   2.7893   26.900   3.8890   27.954   4.0026   51.454   3.7791   52.444   3.8160 -0.9903259 5.370674 
1 1 1  -10    9    9 o   25.930   4.9982   7.1018   2.7745   4.3138   3.7639   10.419   4.1057   20.968   7.3016   30.892   6.8275 -9.924942 9.996417 
1 1 1  -10    9   10 o   15.200   4.6873  -0.5739   2.7160   0.7771   3.8839  -1.8670   3.7996   16.518   6.9385   13.883   6.3039 2.634833 9.374563 
1 1 1  -10    9   11 o   19.689   5.0743   3.6633   2.6008   3.2266   3.6316   4.1232   3.7265   18.993   7.1028   20.384   7.2487 -1.390770 10.14854 
1 1 1  -10    9   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   10    1 o   13.461   4.1491  -0.4367   2.0981  -0.5768   3.0067  -0.3037   2.9290   13.407   5.8752   13.515   5.8602 -0.1080990 8.298177 
1 1 1  -10   10    2 o   85.067   1.7017   72.777   2.8847   80.909   4.1222   64.972   4.0383   89.746   2.2966   80.387   2.5118 9.358673 3.403415 
1 1 1  -10   10    3 o   71.863   1.7550   51.939   2.5166   51.942   3.4435   51.935   3.6869   71.880   2.3953   71.847   2.5658 0.3323364E-01 3.510089 
1 1 1  -10   10    4 o   15.725   4.3522   0.4708   2.2488  -2.7139   3.1671   3.7088   3.1935   11.852   5.5141   19.597   6.7352 -7.745776 8.704483 
1 1 1  -10   10    5 o   16.967   4.7111   1.2076   2.5152  -1.3878   3.5991   3.6851   3.5164   13.986   6.2548   19.947   7.0466 -5.961472 9.422147 
1 1 1  -10   10    6 o   50.173   2.3965   24.853   2.3768   21.473   3.0932   29.725   3.7139   46.108   3.3542   54.238   3.4237 -8.129391 4.793017 
1 1 1  -10   10    7 o   40.383   3.4277   16.686   2.7301   13.279   3.7742   20.426   3.9540   35.978   5.2451   44.787   4.4141 -8.809311 6.855323 
1 1 1  -10   10    8 o   14.189   4.1950   0.4216   1.9588   1.2388   3.1283  -0.1055   2.5123   15.711   6.3712   12.667   5.4590 3.043954 8.389994 
1 1 1  -10   10    9 o   89.604   1.8896   80.571   3.3684   83.903   5.0712   77.940   4.5060   91.228   2.7794   87.981   2.5608 3.247627 3.779231 
1 1 1  -10   10   10 o   34.436   4.1316   12.603   2.7718   11.592   3.9755   13.559   3.8665   32.726   6.2988   36.147   5.3484 -3.421452 8.263144 
1 1 1  -10   10   11 o   25.696   4.7591   7.3086   2.6883   3.3516   3.8415   11.106   3.7634   19.450   7.2989   31.941   6.1092 -12.49099 9.518215 
1 1 1  -10   11    1 o   43.629   2.5271   19.265   2.2045   18.716   3.1134   19.817   3.1219   42.998   3.6204   44.259   3.5268 -1.260868 5.054267 
1 1 1  -10   11    2 o   48.536   2.3426   23.799   2.2659   21.233   3.1621   26.508   3.2487   45.825   3.4501   51.246   3.1697 -5.420692 4.685112 
1 1 1  -10   11    3 o   26.048   4.3713   7.3046   2.2501   8.1013   3.1608   6.4862   3.2038   27.531   5.9107   24.566   6.4417 2.965488 8.742540 
1 1 1  -10   11    4 o   40.343   3.1954   16.534   2.5768   17.326   3.6931   15.782   3.5971   41.291   4.4720   39.394   4.5655 1.896976 6.390797 
1 1 1  -10   11    5 o   50.971   2.2795   26.226   2.3198   26.680   3.2056   25.727   3.3613   51.449   3.1153   50.493   3.3284 0.9552841 4.558915 
1 1 1  -10   11    6 o   27.891   4.7756   8.4148   2.6869   5.9567   3.7328   11.058   3.8707   23.653   7.2255   32.129   6.2465 -8.476028 9.551270 
1 1 1  -10   11    7 o   25.737   4.3597   7.3726   2.1497   6.1402   3.6826   8.0096   2.6477   23.932   7.1502   27.541   4.9903 -3.608410 8.719461 
1 1 1  -10   11    8 o   16.827   4.9516   1.0170   2.7519   1.0019   3.7791   1.0340   4.0151   16.604   6.9017   17.050   7.1021 -0.4456749 9.903207 
1 1 1  -10   11    9 o   24.651   5.2038   6.1111   2.9723   2.7050   4.0169   10.233   4.4187   18.945   7.3720   30.357   7.3466 -11.41176 10.40760 
1 1 1  -10   11   10 o   43.889   3.4921   20.656   2.9556   25.443   4.0594   15.255   4.3119   49.743   4.0804   38.035   5.6683 11.70812 6.984215 
1 1 1  -10   11   11 o   58.329   2.5433   34.661   2.9566   38.782   4.2691   30.862   4.0986   61.699   3.4596   54.958   3.7288 6.740925 5.086571 
1 1 1  -10   12    1 o   66.785   2.1722   44.961   2.9013   44.825   4.1226   45.094   4.0837   66.682   3.0913   66.889   3.0526 -0.2067566 4.344438 
1 1 1  -10   12    2 o   92.422   1.8167   85.953   3.3551   87.890   4.6823   83.910   4.8098   93.506   2.5038   91.339   2.6329 2.166664 3.633335 
1 1 1  -10   12    3 o   54.298   2.1457   29.619   2.3270   27.891   3.1976   31.566   3.3929   52.618   3.0385   55.978   3.0305 -3.360088 4.291459 
1 1 1  -10   12    4 o   33.726   3.8351   12.043   2.4631   14.776   3.4446   9.1838   3.5234   38.126   4.5174   29.325   6.1988 8.801401 7.670195 
1 1 1  -10   12    5 o   42.428   2.9712   18.292   2.5165   16.782   3.4969   19.913   3.6242   40.596   4.3069   44.260   4.0943 -3.663582 5.942410 
1 1 1  -10   12    6 o   22.297   5.0118   4.8575   2.6581   2.3715   3.6944   7.5255   3.8273   18.237   7.0753   26.357   7.1003 -8.119976 10.02369 
1 1 1  -10   12    7 o   41.709   3.6039   17.733   2.9897   15.598   4.0115   20.401   4.4842   38.900   5.1562   44.518   5.0364 -5.618004 7.207743 
1 1 1  -10   12    8 f   45.400   3.3160   21.273   2.9840   18.504   4.2881   23.874   4.1551   42.426   5.0536   48.374   4.2948 -5.947823 6.632083 
1 1 1  -10   12    9 o   85.678   2.0747   74.176   3.5545   75.735   5.0868   72.688   4.9689   86.556   2.9385   84.799   2.9298 1.756622 4.149500 
1 1 1  -10   12   10 o   87.867   2.0577   78.354   3.6141   76.356   5.1468   80.299   5.0762   86.737   2.9669   88.998   2.8519 -2.261215 4.115337 
1 1 1  -10   12   11 o   19.239   4.7394   3.1207   2.6383   6.8638   3.5759  -1.3512   3.9086   24.338   6.9813   14.140   6.4117 10.19764 9.478798 
1 1 1  -10   13    1 o   29.235   4.6431   9.1163   2.6512   10.495   3.8778   7.9066   3.6328   31.358   6.4047   27.111   6.7241 4.246191 9.286157 
1 1 1  -10   13    2 o   83.562   1.8338   70.579   3.0301   67.460   4.5873   72.994   4.0359   81.878   2.8013   85.246   2.3672 -3.367859 3.667548 
1 1 1  -10   13    3 o   15.579   4.5965   0.8373   2.2303  -0.0352   4.1586   1.1896   2.6425   16.371   7.0387   14.788   5.9135 1.583293 9.193097 
1 1 1  -10   13    4 o   70.274   2.3145   49.913   3.2524   48.980   4.6099   50.838   4.5893   69.611   3.3112   70.936   3.2348 -1.325081 4.629035 
1 1 1  -10   13    5 o   28.212   5.0389   8.6451   2.8639   7.1852   4.0151   10.157   4.0863   25.791   7.3974   30.632   6.8441 -4.841301 10.07786 
1 1 1  -10   13    6 o   37.268   4.0041   14.669   2.8562   11.397   3.9878   18.116   4.0926   32.532   6.3558   42.004   4.8717 -9.472206 8.008160 
1 1 1  -10   13    7 o   45.004   3.2802   20.781   2.9519   21.284   4.1937   20.287   4.1560   45.552   4.6031   44.455   4.6743 1.096970 6.560309 
1 1 1  -10   13    8 o   24.920   5.3043   6.7532   2.8686   6.0608   4.1325   7.3971   3.9851   23.869   7.6553   25.972   7.3444 -2.103115 10.60867 
1 1 1  -10   13    9 o   50.460   2.9448   26.173   2.9632   24.634   4.2650   27.609   4.1199   48.964   4.3552   51.956   3.9648 -2.991253 5.889622 
1 1 1  -10   13   10 o   27.268   4.9937   8.3058   2.7723   9.9084   3.9467   6.7449   3.8950   29.881   6.7611   24.655   7.3509 5.225363 9.987404 
1 1 1  -10   14    1 o   53.828   2.4897   29.338   2.6778   30.011   3.7366   28.627   3.8396   54.480   3.4293   53.177   3.6102 1.303047 4.979370 
1 1 1  -10   14    2 o   27.210   4.7180   8.0126   2.5508   7.6754   3.5628   8.3673   3.6537   26.620   6.6936   27.800   6.6509 -1.179966 9.435988 
1 1 1  -10   14    3 o   61.421   2.5709   38.312   3.1495   35.281   4.4707   41.299   4.4378   58.968   3.7907   63.873   3.4739 -4.905010 5.141759 
1 1 1  -10   14    4 o   29.299   4.4283   9.9632   2.4470   6.3183   4.1710   11.876   3.0215   24.451   7.6724   34.147   4.4243 -9.696209 8.856639 
1 1 1  -10   14    5 o   42.390   3.4966   18.392   2.9602   19.653   4.3149   17.271   4.0687   43.761   4.9301   41.018   4.9596 2.743618 6.993115 
1 1 1  -10   14    6 o   29.398   4.9832   9.4735   2.8957   10.415   4.1406   8.5720   4.0512   30.874   6.8833   27.922   7.2075 2.951918 9.966324 
1 1 1  -10   14    7 o   29.988   4.9105   9.7604   2.9099   12.105   4.2158   7.6269   4.0215   33.536   6.5182   26.441   7.3461 7.094646 9.820946 
1 1 1  -10   14    8 o   28.200   5.2533   8.8990   2.9976   8.0023   4.6131   9.5543   3.9436   26.899   7.9959   29.501   6.8158 -2.602089 10.50664 
1 1 1  -10   14    9 o   16.094   4.6139   1.2535   2.1174   2.6296   3.9738   0.7079   2.5021   18.593   7.3102   13.596   5.6313 4.997034 9.227753 
1 1 1  -10   14   10 o   22.043   5.0941   4.9325   2.7289   7.5320   3.9012   2.4419   3.8187   25.906   7.2477   18.181   7.1604 7.725267 10.18825 
1 1 1  -10   15    1 o   14.826   4.3567   0.1779   2.2825   2.1718   2.9848  -2.6305   3.5423   16.849   6.4043   12.802   5.9082 4.046679 8.713343 
1 1 1  -10   15    2 o   78.595   1.9393   62.239   3.0469   64.137   4.2927   60.311   4.3254   79.814   2.6892   77.376   2.7951 2.438614 3.878690 
1 1 1  -10   15    3 o   28.609   5.0542   8.9268   2.8987   7.6328   4.1192   10.196   4.0800   26.526   7.4560   30.692   6.8254 -4.165989 10.10831 
1 1 1  -10   15    4 o   26.564   5.1382   7.7275   2.9503   4.6336   4.2484   10.609   4.1003   21.895   7.7443   31.233   6.7551 -9.338392 10.27649 
1 1 1  -10   15    5 o   38.450   3.8935   15.186   2.9825   16.916   4.4485   13.773   4.0199   40.426   5.5021   36.475   5.5104 3.950642 7.787038 
1 1 1  -10   15    6 o   83.371   2.1809   70.408   3.6111   69.038   5.4068   71.511   4.8520   82.579   3.2737   84.162   2.8825 -1.582130 4.361867 
1 1 1  -10   15    7 o   15.847   4.8371  -0.4027   2.9036  -2.7438   4.2862   1.5830   3.9474   14.210   6.5345   17.484   7.1336 -3.274648 9.674108 
1 1 1  -10   15    8 o   27.533   4.6315   8.4155   2.7778   3.5443   4.0214   12.861   3.8416   19.972   7.4731   35.095   5.4731 -15.12352 9.262954 
1 1 1  -10   15    9 o   14.126   4.5196  -1.7666   2.7554  -0.7740   3.9626  -2.6958   3.8339   15.023   6.6514   13.229   6.1209 1.794279 9.039176 
1 1 1  -10   15   10 f   27.117   6.1489   10.040   3.7652   10.193   5.5572   9.9099   5.1192   27.149   8.8873   27.085   8.5001 0.6370926E-01 12.29776 
1 1 1  -10   16    1 o   35.383   3.4772   12.782   2.4397   10.639   3.3270   15.275   3.5884   32.143   5.1754   38.624   4.6453 -6.480980 6.954399 
1 1 1  -10   16    2 o   48.651   2.5621   23.844   2.4398   23.184   3.1244   24.877   3.9060   47.861   3.2640   49.442   3.9501 -1.580276 5.124124 
1 1 1  -10   16    3 o   66.901   2.3077   45.495   3.0732   47.861   4.2216   42.828   4.4826   68.806   3.0677   64.996   3.4483 3.810097 4.615409 
1 1 1  -10   16    4 o   80.121   2.1822   65.370   3.4703   59.684   5.0792   70.348   4.7527   76.764   3.3083   83.478   2.8467 -6.713409 4.364445 
1 1 1  -10   16    5 o   75.602   2.2865   58.156   3.4143   55.801   5.1965   59.944   4.5290   74.169   3.5031   77.035   2.9396 -2.865921 4.573052 
1 1 1  -10   16    6 o   50.764   3.0685   26.230   3.0869   27.221   4.7297   25.495   4.0743   51.530   4.5893   49.999   4.0744 1.530224 6.137006 
1 1 1  -10   16    7 o   19.907   5.2544   2.8038   2.9243   5.7521   4.4200   0.5084   3.8999   23.538   7.9260   16.276   6.9003 7.262491 10.50880 
1 1 1  -10   16    8 o   17.784   5.0919   1.4589   2.8657   3.7415   4.3341  -0.3142   3.8198   20.425   7.7308   15.143   6.6291 5.281442 10.18386 
1 1 1  -10   16    9 o   47.365   3.0948   23.094   2.9290   23.971   4.2543   22.303   4.0386   48.207   4.4126   46.522   4.3405 1.684864 6.189588 
1 1 1  -10   17    1 o   46.700   2.5293   21.905   2.3467   20.195   3.1080   24.172   3.5792   44.621   3.4826   48.779   3.6687 -4.158112 5.058503 
1 1 1  -10   17    2 o   44.975   2.4763   20.725   2.2026   17.605   3.1644   23.657   3.0677   41.601   3.8033   48.349   3.1724 -6.748257 4.952689 
1 1 1  -10   17    3 o   35.786   3.6863   12.733   2.4915   9.0790   3.1834   18.510   4.0025   29.119   5.6684   42.452   4.7142 -13.33268 7.372507 
1 1 1  -10   17    4 o   17.805   4.7830   1.5298   2.2258   4.9250   4.1952   0.1997   2.6259   22.276   7.7133   13.333   5.6579 8.943035 9.565937 
1 1 1  -10   17    5 o   39.759   4.0077   16.218   3.1164   17.373   5.0235   15.495   3.9735   40.761   6.1620   38.757   5.1261 2.004105 8.015447 
1 1 1  -10   17    6 o   42.912   3.5677   19.160   3.0124   17.938   4.6029   20.076   3.9842   41.570   5.5363   44.254   4.5016 -2.683498 7.135429 
1 1 1  -10   17    7 o   13.970   4.5175  -2.3801   2.8905  -4.3137   4.3734  -0.8804   3.8516   13.260   6.2533   14.680   6.5213 -1.420529 9.034933 
1 1 1  -10   17    8 o   54.171   2.8996   29.626   3.1106   33.716   4.8314   26.731   4.0652   57.271   4.2180   51.071   3.9799 6.200397 5.799287 
1 1 1  -10   17    9 o   24.052   8.5363   7.9205   5.1658   7.9205   5.1658  ?   ?    24.052   8.5363  ?   ?       ?      ? 
1 1 1  -10   18    1 o   78.541   1.8699   61.950   2.9325   57.886   4.0213   66.566   4.2857   75.797   2.6527   81.285   2.6362 -5.488007 3.739828 
1 1 1  -10   18    2 o   66.418   2.3010   44.578   3.0555   43.383   4.2560   45.849   4.3893   65.501   3.2488   67.335   3.2593 -1.833748 4.601967 
1 1 1  -10   18    3 o   20.051   5.1182   3.6339   2.6335   3.0058   3.5810   4.3737   3.8864   18.892   7.0555   21.211   7.4163 -2.318371 10.23630 
1 1 1  -10   18    4 o   22.587   4.7837   4.6632   2.6416   0.8209   3.5497   9.4319   3.9545   15.927   6.6588   29.247   6.8698 -13.32046 9.567326 
1 1 1  -10   18    5 o   66.939   2.1008   45.672   2.7828   42.106   4.1471   48.592   3.7532   64.480   3.2158   69.397   2.7041 -4.916634 4.201606 
1 1 1  -10   18    6 o   51.246   3.0453   27.113   3.0864   26.858   4.7127   27.304   4.0842   50.915   4.6280   51.577   3.9593 -0.6619568 6.090560 
1 1 1  -10   18    7 o   24.450   5.3018   6.7644   2.9759   3.9468   4.6861   8.6685   3.8524   21.066   8.0195   27.833   6.9372 -6.766764 10.60365 
1 1 1  -10   18    8 o   62.715   2.4803   40.928   3.0590   33.644   4.4256   47.592   4.2331   57.121   3.8739   68.309   3.0985 -11.18880 4.960575 
1 1 1  -10   19    1 o   31.403   5.3657   10.196   3.0714   13.277   5.8524   9.0242   3.6083   34.100   8.5815   28.706   6.4435 5.393997 10.73136 
1 1 1  -10   19    2 o   38.230   3.3185   14.880   2.5205   13.532   3.3381   16.668   3.8443   36.261   4.6028   40.199   4.7817 -3.937160 6.637007 
1 1 1  -10   19    3 o   26.443   4.8358   7.7960   2.6234   9.5023   3.5696   5.7919   3.8686   29.597   6.2267   23.288   7.4005 6.309381 9.671544 
1 1 1  -10   19    4 o   71.830   2.1369   52.043   3.0613   46.876   4.2131   57.823   4.4558   68.043   3.0959   75.616   2.9464 -7.573051 4.273821 
1 1 1  -10   19    5 o   63.754   2.3036   41.325   2.9347   39.135   4.0680   43.700   4.2379   61.988   3.2813   65.520   3.2341 -3.532578 4.607164 
1 1 1  -10   19    6 o   79.288   1.9510   63.835   3.0843   58.820   4.3974   68.690   4.3271   76.168   2.8867   82.408   2.6254 -6.239929 3.901992 
1 1 1  -10   19    7 o   50.078   2.8417   25.757   2.8299   22.316   3.9372   29.436   4.0704   46.545   4.2294   53.610   3.7963 -7.064640 5.683301 
1 1 1  -10   20    1 o   19.026   5.2911   2.7881   2.6623   1.2118   5.6936   3.2292   3.0118   19.657   8.3357   18.395   6.5191 1.261766 10.58220 
1 1 1  -10   20    2 o   45.470   4.3674   24.502   3.2036   17.159   5.9814   27.456   3.7936   39.061   7.9328   51.880   3.6561 -12.81924 8.734761 
1 1 1  -10   20    3 o   42.898   3.0465   18.990   2.6075   19.160   3.5765   18.797   3.8096   43.152   4.1441   42.644   4.4668 0.5076866 6.093072 
1 1 1  -10   20    4 o   29.879   4.4097   9.7605   2.5453   8.8409   3.4579   10.848   3.7602   28.298   6.2755   31.461   6.1967 -3.162842 8.819358 
1 1 1  -10   20    5 o   40.432   3.3501   17.094   2.6747   18.125   3.5855   15.801   4.0161   41.952   4.2734   38.913   5.1605 3.039623 6.700148 
1 1 1  -10   20    6 f   30.355   4.5329   10.163   2.6697   8.7070   3.7363   11.682   3.8161   27.951   6.7502   32.760   6.0518 -4.809570 9.065808 
1 1 1  -10   21    1 o   31.445   4.9673   10.204   2.6455   12.287   5.7091   9.6339   2.9853   32.463   8.6389   30.426   4.9058 2.037182 9.934669 
1 1 1  -10   21    2 o   85.940   2.3237   73.222   3.2723   78.716   7.1839   71.784   3.6757   87.490   4.1056   84.389   2.1779 3.101059 4.647433 
1 1 1  -10   21    3 o   59.094   2.9737   35.296   2.8774   37.073   6.2732   34.823   3.2381   59.543   5.2678   58.644   2.7608 0.8986626 5.947375 
1 1 1  -10   21    4 o   73.066   2.0847   53.874   3.0361   48.028   4.1620   60.525   4.4388   68.822   3.0238   77.311   2.8708 -8.489479 4.169470 
1 1 1  -10   21    5 o   36.288   3.5932   13.784   2.5918   13.478   3.4642   14.174   3.9064   35.916   4.8226   36.659   5.3279 -0.7432709 7.186376 
1 1 1  -10   22    1 o   33.076   5.1929   11.600   2.1710   12.526   6.9145   11.499   2.2866   32.544   9.8128   33.608   3.4019 -1.063641 10.38573 
1 1 1  -10   22    2 f   20.421   5.4559   2.9330   2.5483   6.0694   5.7115   2.1535   2.8474   24.454   8.9460   16.389   6.2477 8.064098 10.91171 
1 1 1  -10   22    3 o   46.728   3.3195   19.693   2.6354   29.056   5.8469   17.306   2.9523   52.360   5.5833   41.095   3.5921 11.26550 6.639040 
1 1 1  -10   22    4 o   36.512   4.3009   14.939   2.0875   15.475   5.5488   14.850   2.2530   35.067   8.0736   37.957   2.9679 -2.890705 8.601846 
1 1 1   -9    0    1 o   11.866   5.5460  -0.5971   3.2699  -0.3989   4.4837  -0.8224   4.7791   11.831   7.7813   11.901   7.9045 0.000000 0.000000 
1 1 1   -9    0    2 o  120.647   2.3439  146.186   5.6440  145.155   8.0794  147.169   7.8878  120.223   3.3660  121.072   3.2627 -0.000000 0.000000 
1 1 1   -9    0    3 o   13.720   5.8642   0.2518   3.4533   4.5697   4.4690  -6.1477   5.4405   17.598   9.4087   9.8427   7.0024 0.000000 0.000000 
1 1 1   -9    0    4 o   10.255   5.0636  -3.6854   3.4023  -3.8717   4.3262  -3.3834   5.5081   9.2820   6.5130   11.228   7.7550 0.000000 0.000000 
1 1 1   -9    0    5 o   55.896   3.3911   32.627   3.6079   29.819   5.7450   34.456   4.6362   53.613   5.4599   58.180   4.0233 -0.000000 0.000000 
1 1 1   -9    0    6 o   9.3914   4.6803  -4.5720   3.2622  -2.5086   4.2749  -7.4489   5.0477   9.9807   6.8729   8.8020   6.3550 0.000000 0.000000 
1 1 1   -9    0    7 o   61.930   2.9212   39.270   3.5340   37.870   5.4132   40.310   4.6655   60.843   4.4975   63.017   3.7289 -0.000000 0.000000 
1 1 1   -9    0    8 o   29.028   5.5082   10.494   3.3963   3.3521   4.6389   18.745   4.9862   15.814   9.1647   42.241   6.1130 0.000000 0.000000 
1 1 1   -9    0    9 o   17.484   6.6723   4.6059   3.2278   3.9854   4.7101   5.1552   4.4320   16.643   9.3876   18.325   9.4843 -0.000000 0.000000 
1 1 1   -9    0   10 o   32.777   6.4350   13.330   3.6456   12.314   5.3009   14.242   5.0217   30.837   9.7963   34.717   8.3469 -0.000000 0.000000 
1 1 1   -9    0   11 o   39.124   5.2368   16.718   3.6139   21.722   5.4897   12.890   4.8009   45.685   6.0474   32.562   8.5513 -0.000000 0.000000 
1 1 1   -9    0   12 o   31.894   6.4682   12.754   3.5469   12.665   5.3945   12.821   4.7076   31.202   9.8627   32.586   8.3713 -0.000000 0.000000 
1 1 1   -9    0   13 f   13.934   6.0857   1.1150   3.3912  -1.4770   4.5436   4.3748   5.0954   10.845   7.3457   17.023   9.7047 0.000000 0.000000 
1 1 1   -9    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1    1 o   17.352   4.4927   2.2923   1.9951   3.2891   3.2665   1.6993   2.5197   19.236   6.7920   15.468   5.8828 3.768413 8.985458 
1 1 1   -9    1    2 o   41.454   3.4327   17.282   2.7333   17.172   3.4145   17.478   4.5607   41.317   4.1320   41.592   5.4826 -0.2747002 6.865339 
1 1 1   -9    1    3 f   37.551   3.2903   14.662   2.3888   10.879   3.4912   17.992   3.2755   32.807   5.3209   42.296   3.8721 -9.489925 6.580675 
1 1 1   -9    1    4 o   78.640   1.8171   62.009   2.8578   62.800   4.0570   61.230   4.0262   79.138   2.5632   78.142   2.5763 0.9966660 3.634183 
1 1 1   -9    1    5 o  104.568   1.6555  109.589   3.4617  107.695   4.8440  111.564   4.9487  103.646   2.3368  105.491   2.3456 -1.844429 3.310950 
1 1 1   -9    1    6 o   37.461   3.2138   14.383   2.3567   17.563   3.3106   11.115   3.3555   41.767   3.9633   33.155   5.0603 8.611549 6.427611 
1 1 1   -9    1    7 o   67.275   1.9217   46.222   2.5423   51.463   3.4346   39.871   3.7811   71.598   2.3985   62.951   3.0032 8.646687 3.843410 
1 1 1   -9    1    8 o   69.842   1.8875   48.920   2.6333   46.301   3.6211   51.860   3.8362   67.863   2.6680   71.821   2.6707 -3.958138 3.774986 
1 1 1   -9    1    9 o   63.610   2.0081   40.861   2.5481   43.243   3.5558   38.345   3.6535   65.542   2.7126   61.679   2.9617 3.862347 4.016172 
1 1 1   -9    1   10 o   24.387   4.7314   6.4050   2.3856   7.0665   3.3360   5.7126   3.4128   25.591   6.5024   23.182   6.8747 2.408632 9.462715 
1 1 1   -9    1   11 o   21.300   4.9942   4.6442   2.4816   4.8091   3.5351   4.4840   3.4844   21.585   7.0883   21.015   7.0372 0.5697250 9.988351 
1 1 1   -9    1   12 o   18.387   4.9621   2.6290   2.5636   1.7184   3.8089   3.3831   3.4662   17.502   7.0577   19.272   6.9771 -1.770428 9.924285 
1 1 1   -9    1   13 o   15.747   4.6179   0.9804   2.4018   0.2460   3.3853   1.7248   3.4081   14.855   6.3675   16.638   6.6898 -1.782641 9.235753 
1 1 1   -9    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2    1 o  101.991   1.6209  104.185   3.3059  105.466   4.7271  102.959   4.6251  102.604   2.3036  101.378   2.2811 1.225349 3.241884 
1 1 1   -9    2    2 o   24.167   4.3431   5.7941   2.0342   7.5674   3.4727   4.8678   2.5100   26.777   6.5333   21.556   5.7243 5.220890 8.686272 
1 1 1   -9    2    3 o   63.959   2.0246   40.909   2.5850   44.537   3.7680   37.683   3.5528   66.633   2.8275   61.286   2.8985 5.346119 4.049222 
1 1 1   -9    2    4 o   14.217   4.1756   0.6059   1.8493   0.7635   2.2295   0.2583   3.3110   13.312   5.3866   15.122   6.3818 -1.809793 8.351261 
1 1 1   -9    2    5 f   45.489   2.7677   20.985   2.4758   16.402   3.4594   25.796   3.5447   40.330   4.2889   50.648   3.4993 -10.31861 5.535347 
1 1 1   -9    2    6 o   78.394   1.7331   61.649   2.7160   60.478   3.8756   62.779   3.8074   77.659   2.4953   79.130   2.4058 -1.471680 3.466144 
1 1 1   -9    2    7 o   58.495   2.1560   34.508   2.5160   35.753   3.4786   33.142   3.6433   59.620   2.9173   57.371   3.1752 2.249207 4.311941 
1 1 1   -9    2    8 f   73.860   1.7021   54.756   2.5134   52.795   3.5100   56.819   3.6008   72.502   2.4206   75.218   2.3936 -2.715935 3.404211 
1 1 1   -9    2    9 o   47.582   2.5028   22.926   2.3739   23.339   3.2456   22.452   3.4810   48.066   3.3762   47.098   3.6955 0.9688721 5.005571 
1 1 1   -9    2   10 o   45.212   2.7226   20.761   2.4581   21.375   3.4173   20.102   3.5384   45.927   3.7204   44.496   3.9760 1.430668 5.445144 
1 1 1   -9    2   11 o   21.724   4.9752   4.9055   2.4690   5.2789   3.5227   4.5450   3.4616   22.351   7.0578   21.096   7.0143 1.254652 9.950479 
1 1 1   -9    2   12 o   33.619   3.9895   12.335   2.5137   16.592   3.5293   7.9528   3.5810   40.269   4.3821   26.969   6.6680 13.29976 7.979036 
1 1 1   -9    2   13 o   17.501   4.7401   2.0765   2.4948   4.2695   3.3730  -0.5726   3.7072   20.320   6.9238   14.683   6.4758 5.636207 9.480300 
1 1 1   -9    3    1 o   43.597   2.8027   19.049   2.4367   21.227   3.5509   17.112   3.3498   45.950   3.8639   41.244   4.0609 4.705235 5.605445 
1 1 1   -9    3    2 o   31.013   2.9443   9.6107   1.8193   10.535   2.7187   8.8609   2.4483   32.352   4.2018   29.673   4.1255 2.678196 5.888531 
1 1 1   -9    3    3 o   66.343   1.8319   44.108   2.4218   43.866   3.2837   44.398   3.5862   66.150   2.4820   66.535   2.6950 -0.3851395 3.663775 
1 1 1   -9    3    4 o   52.363   2.1706   27.591   2.2314   27.209   3.4946   27.854   2.8995   52.035   3.3579   52.691   2.7514 -0.6554070 4.341202 
1 1 1   -9    3    5 o   67.938   2.0151   46.487   2.7264   48.585   3.7424   44.115   3.9798   69.591   2.6889   66.285   3.0020 3.305458 4.030176 
1 1 1   -9    3    6 o   64.920   2.0359   42.291   2.6368   41.975   3.5974   42.657   3.8763   64.667   2.7815   65.173   2.9738 -0.5055923 4.071881 
1 1 1   -9    3    7 o   27.739   4.3442   8.2931   2.3447   9.2967   3.1845   7.1050   3.4649   29.709   5.5653   25.769   6.6721 3.940315 8.688451 
1 1 1   -9    3    8 f   34.456   3.4095   12.050   2.3388   10.539   3.2295   13.717   3.3916   32.165   5.0203   36.747   4.6147 -4.582653 6.818984 
1 1 1   -9    3    9 o   19.447   4.5640   3.5137   2.0156   4.8772   3.3677   2.7527   2.5161   21.734   6.9047   17.161   5.9704 4.573505 9.128026 
1 1 1   -9    3   10 o   64.522   2.2723   42.105   2.9290   43.900   4.1146   40.262   4.1704   65.936   3.1201   63.108   3.3042 2.828297 4.544530 
1 1 1   -9    3   11 o   16.711   4.7639   1.5121   2.4621   0.8710   3.5545   2.1033   3.4136   16.067   6.6869   17.354   6.7870 -1.286711 9.527738 
1 1 1   -9    3   12 o   16.989   4.8476   1.6191   2.5331   1.4259   3.4219   1.8532   3.7679   16.434   6.6637   17.543   7.0422 -1.108753 9.695244 
1 1 1   -9    3   13 o   32.016   3.8547   10.913   2.4114   10.115   3.3936   11.727   3.4270   30.524   5.7693   33.509   5.1137 -2.984762 7.709337 
1 1 1   -9    4    1 o  143.651   1.8376  206.865   5.2790  210.399   7.5051  203.405   7.4268  144.866   2.5904  142.436   2.6071 2.430557 3.675155 
1 1 1   -9    4    2 o   59.323   2.1517   35.300   2.5479   35.631   3.7292   35.011   3.4894   59.577   3.1297   59.069   2.9536 0.5081825 4.303391 
1 1 1   -9    4    3 o   79.989   1.6561   64.164   2.6389   64.560   3.5826   63.695   3.9018   80.267   2.2317   79.711   2.4475 0.5561829 3.312184 
1 1 1   -9    4    4 o   16.788   4.7279   1.5317   2.3785   1.5012   3.3297   1.5634   3.3988   16.683   6.6496   16.892   6.7228 -0.2090874 9.455861 
1 1 1   -9    4    5 o  120.280   1.6921  145.011   4.0699  144.037   5.6983  146.025   5.8149  119.870   2.3769  120.691   2.4090 -0.8202972 3.384197 
1 1 1   -9    4    6 o   38.972   3.2151   15.668   2.4547   18.099   3.3473   12.840   3.6104   42.362   3.9509   35.583   5.0732 6.779133 6.430147 
1 1 1   -9    4    7 o   69.974   1.8681   48.787   2.5967   45.707   3.4393   52.870   3.9601   67.441   2.5498   72.507   2.7308 -5.066162 3.736190 
1 1 1   -9    4    8 o   42.973   2.7344   18.568   2.3426   16.771   3.1839   20.689   3.4589   40.714   3.9101   45.231   3.8236 -4.517323 5.468869 
1 1 1   -9    4    9 o   22.560   4.7255   5.1630   2.3983   2.8989   3.3246   7.6197   3.4632   18.503   6.8198   26.617   6.5430 -8.114252 9.450991 
1 1 1   -9    4   10 o   27.463   4.8251   8.1851   2.6914   5.8491   3.7685   10.617   3.8451   23.489   7.2773   31.438   6.3376 -7.949499 9.650151 
1 1 1   -9    4   11 o   41.911   3.1615   17.971   2.6499   17.791   3.7302   18.154   3.7651   41.699   4.4728   42.123   4.4692 -0.4233818 6.322948 
1 1 1   -9    4   12 o   41.694   3.1742   17.778   2.5908   23.109   3.8289   13.277   3.5185   47.541   4.0269   35.846   4.9079 11.69529 6.348467 
1 1 1   -9    4   13 o   33.850   3.5735   11.948   2.4189   11.764   3.3865   12.140   3.4563   33.587   5.0415   34.114   5.0658 -0.5269318 7.146918 
1 1 1   -9    5    1 o   52.829   2.3260   28.083   2.4476   27.403   3.6032   28.666   3.3353   52.223   3.4498   53.436   3.1208 -1.212917 4.651968 
1 1 1   -9    5    2 o  163.649   1.9428  268.457   6.3546  273.346   9.1829  263.964   8.8025  165.072   2.7815  162.227   2.7130 2.845261 3.885522 
1 1 1   -9    5    3 o   87.794   1.7091   77.248   3.0005   78.677   4.2863   75.876   4.2016   88.590   2.4192   86.999   2.4148 1.590851 3.418151 
1 1 1   -9    5    4 o  133.837   1.7567  179.702   4.6996  172.899   6.6490  186.494   6.6434  131.298   2.5320  136.377   2.4357 -5.079254 3.513368 
1 1 1   -9    5    5 o   22.947   4.8076   5.4411   2.3664   5.0261   3.3118   5.8740   3.3826   22.178   6.8123   23.716   6.7857 -1.538332 9.615278 
1 1 1   -9    5    6 o   93.300   1.7065   87.209   3.1809   84.147   4.3748   90.642   4.6333   91.570   2.3888   95.031   2.4378 -3.461311 3.413062 
1 1 1   -9    5    7 o   66.800   1.9753   44.623   2.6271   39.188   3.5737   51.013   3.8753   62.391   2.8640   71.208   2.7211 -8.816635 3.950512 
1 1 1   -9    5    8 o   48.657   2.5108   23.981   2.4375   25.244   3.3974   22.642   3.4992   50.002   3.3973   47.313   3.6979 2.688408 5.021547 
1 1 1   -9    5    9 o   88.445   1.8850   78.693   3.3333   79.810   4.6766   77.538   4.7524   89.091   2.6246   87.799   2.7064 1.292557 3.770050 
1 1 1   -9    5   10 o   29.006   4.5248   8.9433   2.6372   6.1301   3.6682   11.953   3.7943   23.955   7.1320   34.058   5.5703 -10.10353 9.049508 
1 1 1   -9    5   11 o   29.155   4.5638   9.2898   2.6074   7.2400   3.6834   11.349   3.6914   25.732   6.9806   32.578   5.8807 -6.845509 9.127543 
1 1 1   -9    5   12 o   37.543   3.2795   14.479   2.4602   15.252   3.5636   13.774   3.4007   38.501   4.6280   36.584   4.6477 1.916996 6.558919 
1 1 1   -9    5   13 o   29.892   4.1483   9.8792   2.4066   13.176   3.3749   6.4686   3.4327   35.643   4.7343   24.140   6.8131 11.50280 8.296514 
1 1 1   -9    6    1 o  101.102   1.6506  102.427   3.3328  102.853   4.8497  102.046   4.5877  101.295   2.3939  100.909   2.2732 0.3865433 3.301213 
1 1 1   -9    6    2 o   94.529   1.6470   89.638   3.1094   87.974   4.4926   91.168   4.3080   93.680   2.3978   95.378   2.2584 -1.698639 3.293901 
1 1 1   -9    6    3 o   43.359   2.8495   19.048   2.4518   21.627   3.4524   16.424   3.4826   46.361   3.7234   40.358   4.3146 6.002659 5.699094 
1 1 1   -9    6    4 o   63.047   1.9795   39.978   2.4842   40.914   3.3764   38.874   3.6681   63.865   2.6434   62.228   2.9473 1.636227 3.959094 
1 1 1   -9    6    5 o   26.105   4.0625   6.6945   2.1357   10.486   3.3321   4.0507   2.7824   32.192   5.1753   20.017   6.2636 12.17505 8.125006 
1 1 1   -9    6    6 f   15.115   4.3809  -0.1615   2.3543   2.7722   3.2229  -3.5183   3.4475   18.237   6.7154   11.992   5.6280 6.244936 8.761900 
1 1 1   -9    6    7 o   16.698   4.6860   1.6481   2.3416   2.1059   3.1437   1.0775   3.5095   17.047   6.5454   16.349   6.7076 0.6980629 9.371965 
1 1 1   -9    6    8 o   47.598   2.6329   22.995   2.4972   23.633   3.4184   22.264   3.6568   48.337   3.5360   46.858   3.9020 1.478378 5.265821 
1 1 1   -9    6    9 o   60.049   2.3724   36.319   2.8453   33.765   3.9435   39.092   4.1092   57.842   3.4089   62.256   3.3003 -4.413990 4.744705 
1 1 1   -9    6   10 o   20.749   4.7174   3.7540   2.6845   7.6308   3.5309  -1.5571   4.1327   26.567   6.6534   14.931   6.6893 11.63624 9.434741 
1 1 1   -9    6   11 o   38.102   3.5168   15.018   2.6642   13.279   3.7859   16.723   3.7498   35.837   5.2821   40.367   4.6446 -4.530190 7.033666 
1 1 1   -9    6   12 o   23.621   4.8142   6.0293   2.4095   6.8941   3.4590   5.2139   3.3585   25.113   6.7431   22.128   6.8730 2.985691 9.628491 
1 1 1   -9    6   13 o   26.111   4.4894   7.5085   2.3312   6.4651   3.2495   8.6150   3.3462   24.191   6.5541   28.030   6.1371 -3.839577 8.978897 
1 1 1   -9    7    1 o   36.778   3.1893   13.644   2.2813   18.217   3.3594   9.7308   3.1078   42.534   3.9491   31.021   5.0092 11.51236 6.378631 
1 1 1   -9    7    2 o  148.866   1.8263  222.326   5.4364  217.932   7.7082  226.674   7.6683  147.397   2.6148  150.336   2.5504 -2.938354 3.652603 
1 1 1   -9    7    3 o   73.946   1.8463   54.858   2.7290   57.215   3.8743   52.536   3.8447   75.527   2.5648   72.365   2.6564 3.161629 3.692572 
1 1 1   -9    7    4 f   66.471   1.9851   44.368   2.6322   40.407   3.6989   48.431   3.7467   63.454   2.9146   69.488   2.6959 -6.033161 3.970269 
1 1 1   -9    7    5 o   27.206   4.0466   7.6146   2.0982   6.7753   2.6907   8.9169   3.3517   25.345   5.4641   29.068   5.9703 -3.723732 8.093258 
1 1 1   -9    7    6 o   78.378   1.7762   61.709   2.7841   62.351   3.9305   61.062   3.9442   78.790   2.4943   77.966   2.5294 0.8232956 3.552422 
1 1 1   -9    7    7 o   55.588   2.0708   31.632   2.2602   27.356   3.3834   35.078   3.0374   52.096   3.2473   59.080   2.5706 -6.983440 4.141554 
1 1 1   -9    7    8 o   42.807   2.8414   18.539   2.4267   16.833   3.3364   20.454   3.5360   40.711   4.0977   44.903   3.9373 -4.191578 5.682751 
1 1 1   -9    7    9 o   20.253   5.0730   3.7486   2.6102   4.7699   3.6201   2.6426   3.7671   21.751   7.1730   18.755   7.1755 2.995913 10.14592 
1 1 1   -9    7   10 o   40.317   3.3311   16.750   2.6576   19.214   3.7230   14.189   3.7948   43.441   4.2851   37.194   5.1014 6.247574 6.662298 
1 1 1   -9    7   11 o   15.536   4.6795   0.2084   2.5686  -0.6376   3.6272   1.0595   3.6380   14.634   6.4325   16.437   6.7982 -1.803801 9.359040 
1 1 1   -9    7   12 o   16.451   4.6578   1.6731   2.1714   1.3536   4.0498   1.8020   2.5724   17.427   7.1870   15.475   5.9270 1.951548 9.315641 
1 1 1   -9    7   13 o   13.350   4.1579  -1.3001   2.2859   1.0738   3.1575  -3.9147   3.3136   15.448   6.3541   11.253   5.3644 4.194990 8.315774 
1 1 1   -9    8    1 o   38.330   2.6871   15.074   1.8977   14.040   3.3663   15.555   2.2975   37.297   4.5128   39.364   2.9184 -2.066322 5.374217 
1 1 1   -9    8    2 o  103.825   1.6620  108.167   3.4465  101.789   4.8779  114.525   4.8701  100.758   2.4206  106.892   2.2781 -6.133644 3.324003 
1 1 1   -9    8    3 f   63.702   2.0279   40.722   2.5835   40.322   3.6569   41.121   3.6503   63.389   2.8845   64.016   2.8511 -0.6273422 4.055747 
1 1 1   -9    8    4 o  154.465   1.8844  239.429   5.8195  233.115   8.2475  245.690   8.2127  152.428   2.7054  156.501   2.6238 -4.072723 3.768759 
1 1 1   -9    8    5 o   57.919   2.1707   33.781   2.5120   34.624   3.5042   32.890   3.6030   58.673   2.9862   57.166   3.1513 1.506371 4.341491 
1 1 1   -9    8    6 o   13.512   4.1044  -0.4881   1.9582  -1.4338   2.4616   1.1419   3.2318   11.126   5.0581   15.898   6.4653 -4.771708 8.208786 
1 1 1   -9    8    7 o   22.099   4.8590   4.9559   2.4152   3.6433   3.3338   6.4057   3.5038   19.695   6.8705   24.504   6.8729 -4.809803 9.718054 
1 1 1   -9    8    8 o   59.954   2.3828   36.268   2.8559   35.098   3.9696   37.523   4.1117   58.953   3.3668   60.956   3.3727 -2.002102 4.765504 
1 1 1   -9    8    9 o   49.201   2.8977   24.422   2.8311   23.263   3.7511   25.955   4.3155   47.887   3.9166   50.514   4.2716 -2.627167 5.795315 
1 1 1   -9    8   10 o   19.259   4.9756   3.0651   2.5925   1.2125   3.6777   4.8948   3.6550   16.699   6.8614   21.818   7.2075 -5.119724 9.951241 
1 1 1   -9    8   11 f   51.066   2.7451   26.731   2.7479   20.499   3.8467   33.225   3.9267   44.843   4.2890   57.288   3.4272 -12.44455 5.490112 
1 1 1   -9    8   12 o   14.826   4.5021  -0.1172   2.4539  -1.6146   3.4774   1.3681   3.4634   13.313   6.0412   16.340   6.6769 -3.027559 9.004281 
1 1 1   -9    8   13 o   22.186   4.3438   4.7508   2.3217   9.4765   3.4173   0.6997   3.1640   29.428   6.0140   14.945   6.2695 14.48273 8.687649 
1 1 1   -9    9    1 o   89.983   1.6661   81.183   2.9964   80.340   4.3033   81.977   4.1748   89.525   2.4034   90.440   2.3080 -0.9156342 3.332185 
1 1 1   -9    9    2 o  107.786   1.6739  116.423   3.5994  116.823   5.2846  116.076   4.9160  107.951   2.4477  107.622   2.2839 0.3283081 3.347756 
1 1 1   -9    9    3 o   78.559   1.7647   61.893   2.7722   62.958   3.9148   60.821   3.9262   79.239   2.4703   77.878   2.5207 1.360626 3.529340 
1 1 1   -9    9    4 o   37.219   2.9405   14.143   2.1286   14.684   2.7412   13.321   3.3783   38.173   3.5905   36.264   4.6578 1.908405 5.881086 
1 1 1   -9    9    5 o   23.344   4.0878   5.3603   2.3197   10.186   3.2343   0.2474   3.3290   31.628   5.1129   15.060   6.3795 16.56854 8.175586 
1 1 1   -9    9    6 o   57.902   2.1142   33.747   2.4476   33.002   3.4112   34.538   3.5138   57.244   2.9796   58.559   3.0002 -1.314827 4.228368 
1 1 1   -9    9    7 o   16.907   4.7209   1.7896   2.3597   2.0338   3.2757   1.5263   3.4023   17.135   6.6593   16.679   6.6933 0.4559021 9.441750 
1 1 1   -9    9    8 o   61.186   2.0236   37.443   2.3774   38.535   3.9873   36.841   2.9614   61.820   3.2249   60.552   2.4453 1.267509 4.047217 
1 1 1   -9    9    9 o   59.933   2.2486   36.235   2.6699   36.676   4.0750   35.903   3.5341   60.212   3.3839   59.655   2.9622 0.5577049 4.497237 
1 1 1   -9    9   10 o   54.445   2.5573   30.159   2.7774   27.948   3.9539   32.313   3.9023   52.436   3.7703   56.455   3.4562 -4.019100 5.114691 
1 1 1   -9    9   11 o   21.646   4.3311   3.7581   2.5640   9.8107   3.6151  -2.3682   3.6370   30.133   6.2109   13.159   6.0380 16.97367 8.662104 
1 1 1   -9    9   12 o   37.005   3.8268   14.977   2.6639   11.922   4.0050   17.401   3.5675   32.961   6.3005   41.049   4.3454 -8.088291 7.653677 
1 1 1   -9    9   13 o   32.414   3.4840   11.071   2.1840   9.0935   2.8875   13.716   3.3386   28.790   5.2057   36.039   4.6320 -7.249363 6.968091 
1 1 1   -9   10    1 o   47.409   2.4264   22.640   2.2964   23.576   3.1986   21.643   3.2989   48.432   3.3022   46.386   3.5560 2.046711 4.852757 
1 1 1   -9   10    2 o   48.433   2.3486   23.730   2.2555   22.305   3.3566   24.903   3.0456   47.079   3.5648   49.787   3.0586 -2.707905 4.697112 
1 1 1   -9   10    3 o   64.677   1.9742   42.060   2.5516   43.690   3.5887   40.394   3.6285   65.953   2.7206   63.401   2.8616 2.551571 3.948491 
1 1 1   -9   10    4 o   65.670   1.7471   43.351   2.2889   44.045   3.1429   42.566   3.3402   66.241   2.3723   65.098   2.5655 1.142952 3.494254 
1 1 1   -9   10    5 o   94.287   1.6017   89.452   3.0132   85.984   4.3591   92.626   4.1698   92.516   2.3559   96.057   2.1705 -3.540291 3.203307 
1 1 1   -9   10    6 f   19.334   4.7048   3.5257   2.2305   4.3953   3.0820   2.5694   3.2322   20.755   6.6064   17.913   6.7004 2.842878 9.409571 
1 1 1   -9   10    7 o   72.461   2.0857   52.920   3.0220   52.537   4.2227   53.321   4.3268   72.198   2.9244   72.724   2.9748 -0.5265198 4.171484 
1 1 1   -9   10    8 o   29.628   4.4728   9.3212   2.6563   5.5918   3.6896   13.334   3.8273   23.147   7.2066   36.108   5.2999 -12.96038 8.945625 
1 1 1   -9   10    9 o   16.964   4.8948   1.2451   2.6408   2.1175   3.7623   0.3980   3.7076   18.018   7.1038   15.911   6.7358 2.107393 9.789582 
1 1 1   -9   10   10 o   47.013   2.9034   22.551   2.7298   22.309   3.8702   22.791   3.8509   46.755   4.1388   47.272   4.0731 -0.5165443 5.806874 
1 1 1   -9   10   11 o   52.460   2.7675   28.300   2.8770   30.006   3.8944   26.249   4.2686   54.301   3.5859   50.620   4.2163 3.680870 5.535005 
1 1 1   -9   10   12 o   19.941   4.8937   3.9904   2.4114   4.8944   3.3621   3.0328   3.4604   21.368   6.9101   18.514   6.9314 2.854132 9.787458 
1 1 1   -9   11    1 o   75.523   1.7244   57.237   2.6043   56.006   3.6506   58.514   3.7164   74.695   2.4436   76.351   2.4338 -1.655724 3.448871 
1 1 1   -9   11    2 o   75.093   1.7433   56.693   2.6142   58.697   3.6434   54.566   3.7532   76.473   2.3822   73.713   2.5458 2.759644 3.486516 
1 1 1   -9   11    3 o   84.242   1.7300   71.251   2.9146   70.882   4.0963   71.630   4.1478   84.022   2.4376   84.461   2.4554 -0.4396362 3.459956 
1 1 1   -9   11    4 o   47.035   2.4927   22.461   2.3319   24.404   3.2376   20.366   3.3614   49.190   3.2909   44.880   3.7449 4.309586 4.985408 
1 1 1   -9   11    5 o   36.222   3.2352   13.423   2.2887   9.9531   3.1733   17.184   3.3039   31.243   5.0785   41.202   4.0095 -9.959291 6.470449 
1 1 1   -9   11    6 o   62.980   1.9414   40.053   2.4275   38.854   3.6293   41.024   3.2655   62.096   2.9223   63.863   2.5567 -1.766998 3.882855 
1 1 1   -9   11    7 o   23.387   4.4857   4.9928   2.6182  -0.3564   3.6434   10.705   3.7650   15.043   6.5294   31.730   6.1523 -16.68722 8.971301 
1 1 1   -9   11    8 o   35.766   3.8107   13.149   2.7189   14.374   3.8824   11.971   3.8088   37.436   5.1853   34.095   5.5856 3.341625 7.621399 
1 1 1   -9   11    9 o  100.502   1.9042  102.040   3.8180   96.469   5.4901  107.258   5.3130   97.805   2.8067  103.199   2.5742 -5.393166 3.808376 
1 1 1   -9   11   10 o   37.716   3.5050   14.659   2.6368   13.619   3.7593   15.666   3.6995   36.350   5.1709   39.082   4.7331 -2.731503 7.010063 
1 1 1   -9   11   11 o  106.511   1.8770  114.688   3.9891  108.109   5.7183  120.925   5.5676  103.491   2.7627  109.531   2.5416 -6.040466 3.753941 
1 1 1   -9   11   12 o   20.010   4.9897   3.8853   2.4985   4.8485   3.6559   3.0413   3.4224   21.497   7.2084   18.522   6.9014 2.974665 9.979500 
1 1 1   -9   12    1 f   97.546   1.6733   95.416   3.2550   97.025   4.8080   94.053   4.4226   98.291   2.4458   96.801   2.2844 1.490730 3.346687 
1 1 1   -9   12    2 o  111.749   1.6193  125.365   3.6188  125.458   5.0883  125.270   5.1478  111.794   2.2758  111.705   2.3042 0.8909607E-01 3.238599 
1 1 1   -9   12    3 o   56.482   2.0332   32.096   2.2942   31.671   3.1611   32.569   3.3349   56.095   2.8176   56.870   2.9320 -0.7750854 4.066407 
1 1 1   -9   12    4 o   26.116   4.0444   7.2100   2.2254   2.8299   3.1053   11.835   3.1908   18.119   6.5995   34.112   4.6770 -15.99296 8.088760 
1 1 1   -9   12    5 o   49.004   2.3784   24.205   2.3255   21.983   3.2315   26.592   3.3492   46.660   3.4628   51.347   3.2613 -4.687271 4.756850 
1 1 1   -9   12    6 o   59.274   2.5434   35.771   2.9945   32.930   4.3807   38.263   4.1027   57.002   3.8426   61.546   3.3331 -4.543278 5.086712 
1 1 1   -9   12    7 o   20.195   5.1289   3.6766   2.6443   3.4630   3.7493   3.8879   3.7298   19.899   7.2513   20.491   7.2554 -0.5924549 10.25778 
1 1 1   -9   12    8 o   51.891   2.7303   27.603   2.7999   23.301   4.0223   31.647   3.8999   47.858   4.2023   55.923   3.4868 -8.064640 5.460510 
1 1 1   -9   12    9 f  101.355   1.8751  103.623   3.7962  102.315   5.4872  104.824   5.2575  100.719   2.7240  101.992   2.5774 -1.272659 3.750117 
1 1 1   -9   12   10 o  123.197   1.9495  153.031   4.8029  156.381   6.8158  149.727   6.7690  124.544   2.7363  121.851   2.7776 2.693344 3.899025 
1 1 1   -9   12   11 o   30.907   4.1069   10.241   2.4817   9.0670   3.4813   11.454   3.5388   28.725   6.2347   33.089   5.3474 -4.364738 8.213726 
1 1 1   -9   12   12 o   28.310   4.3597   8.7799   2.3982   8.4198   3.3265   9.1696   3.4605   27.696   6.1660   28.923   6.1649 -1.226837 8.719329 
1 1 1   -9   13    1 o  100.509   1.5955  101.456   3.2044   95.950   4.5052  107.094   4.5585   97.740   2.3047  103.278   2.2069 -5.538498 3.190944 
1 1 1   -9   13    2 o  136.912   1.7286  188.371   4.7313  181.390   6.6684  195.448   6.7139  134.347   2.4818  139.477   2.4068 -5.129471 3.457161 
1 1 1   -9   13    3 f  112.076   1.6046  126.042   3.5950  120.534   5.0329  131.781   5.1369  109.572   2.2966  114.580   2.2416 -5.008667 3.209257 
1 1 1   -9   13    4 f   76.383   1.7007   58.563   2.5944   57.693   3.5652   59.543   3.7826   75.788   2.3521   76.978   2.4569 -1.189644 3.401306 
1 1 1   -9   13    5 o  111.683   1.7025  125.452   3.8013  121.832   5.3893  129.036   5.3624  110.069   2.4482  113.297   2.3665 -3.228058 3.404967 
1 1 1   -9   13    6 o   60.416   2.3985   36.948   2.8872   33.525   4.1040   40.302   4.0627   57.609   3.5619   63.223   3.2130 -5.614082 4.796948 
1 1 1   -9   13    7 o   60.041   2.4343   36.606   2.9093   32.971   4.1524   40.112   4.0774   57.062   3.6385   63.020   3.2350 -5.958645 4.868660 
1 1 1   -9   13    8 o   59.025   2.4332   35.281   2.8699   34.098   4.0938   36.425   4.0244   58.033   3.5272   60.016   3.3527 -1.983280 4.866381 
1 1 1   -9   13    9 o   37.568   3.7272   14.439   2.7842   16.050   4.2254   13.203   3.7012   39.379   5.3651   35.758   5.1754 3.621178 7.454470 
1 1 1   -9   13   10 o   53.477   2.5347   29.115   2.7062   26.947   3.8006   31.346   3.8543   51.428   3.6951   55.527   3.4706 -4.099426 5.069431 
1 1 1   -9   13   11 o   38.996   3.6410   16.279   2.6123   23.009   3.8065   10.288   3.5915   47.319   4.0222   30.673   6.0704 16.64572 7.282072 
1 1 1   -9   13   12 f   12.515   3.9907  -1.8980   2.2435   0.8159   3.1750  -4.6043   3.1706   14.744   6.2371   10.287   4.9800 4.456964 7.981349 
1 1 1   -9   14    1 o   17.783   4.5812   2.6290   2.1520   1.5830   3.0712   3.6379   3.0164   16.206   6.4092   19.360   6.5476 -3.153500 9.162408 
1 1 1   -9   14    2 o   26.981   4.0205   7.7305   2.0983   7.7169   2.8853   7.7458   3.0571   26.989   5.5358   26.974   5.8319 0.1492310E-01 8.040924 
1 1 1   -9   14    3 o   14.935   4.1873   1.3096   1.8375   1.4189   2.8463   1.2315   2.4062   15.517   6.1595   14.352   5.6740 1.164805 8.374570 
1 1 1   -9   14    4 o   35.723   3.0039   12.942   2.1217   10.467   2.9105   15.748   3.0994   32.046   4.5412   39.400   3.9333 -7.354263 6.007720 
1 1 1   -9   14    5 f  102.218   1.8720  104.975   3.8162  106.571   5.6307  103.618   5.1900  102.916   2.7356  101.520   2.5562 1.396103 3.743981 
1 1 1   -9   14    6 o   79.979   2.0107   64.191   3.2099   70.057   4.6811   58.984   4.4100   83.424   2.8056   76.534   2.8811 6.889793 4.021430 
1 1 1   -9   14    7 o   19.747   4.9586   3.2518   2.6135   0.8160   3.7215   5.6218   3.6710   16.389   6.8329   23.104   7.1875 -6.714350 9.917106 
1 1 1   -9   14    8 o   65.234   2.2415   43.053   2.9226   42.975   4.2059   43.127   4.0641   65.162   3.2273   65.305   3.1116 -0.1428223 4.483012 
1 1 1   -9   14    9 o   43.166   3.1151   19.034   2.6863   18.163   3.8195   19.886   3.7787   42.163   4.5295   44.168   4.2777 -2.005749 6.230134 
1 1 1   -9   14   10 o   38.788   3.2731   15.422   2.5173   12.856   3.4675   18.281   3.6602   35.320   4.9088   42.257   4.3309 -6.936920 6.546214 
1 1 1   -9   14   11 o   34.775   3.4373   12.518   2.3816   11.089   3.2839   14.104   3.4590   32.642   5.0303   36.908   4.6859 -4.266384 6.874682 
1 1 1   -9   15    1 f   43.396   2.5453   19.042   2.1950   22.064   3.1745   16.273   3.0383   46.721   3.3973   40.070   3.7912 6.650543 5.090636 
1 1 1   -9   15    2 o   44.695   2.4446   20.252   2.1794   21.441   3.0396   18.994   3.1264   46.070   3.2989   43.319   3.6086 2.750923 4.889246 
1 1 1   -9   15    3 f  117.008   1.7257  137.681   4.0079  137.956   5.3529  137.329   6.0463  117.180   2.2841  116.836   2.5875 0.3438339 3.451392 
1 1 1   -9   15    4 o   55.353   2.3757   30.887   2.5988   24.872   3.5763   37.617   3.7829   49.611   3.6044   61.095   3.0959 -11.48489 4.751438 
1 1 1   -9   15    5 o   47.194   3.2361   22.203   2.9938   24.894   4.8331   20.528   3.8135   49.411   4.8907   44.978   4.2393 4.433868 6.472291 
1 1 1   -9   15    6 o   48.270   2.9661   23.676   2.8460   24.086   4.2821   23.351   3.8091   48.601   4.4054   47.940   3.9727 0.6603851 5.932146 
1 1 1   -9   15    7 o   58.287   2.4823   34.228   2.8734   40.386   4.2261   28.933   3.9184   63.171   3.3449   53.404   3.6687 9.766991 4.964672 
1 1 1   -9   15    8 o  104.171   1.8588  109.294   3.8676  111.953   5.6409  106.936   5.3131  105.349   2.6772  102.993   2.5793 2.355904 3.717607 
1 1 1   -9   15    9 o   21.695   5.0313   4.5488   2.6027   2.5588   3.4653   7.1244   3.9423   17.971   6.8802   25.419   7.3430 -7.447376 10.06262 
1 1 1   -9   15   10 o   25.870   4.5872   7.5069   2.3932   8.8283   3.3043   6.0488   3.4710   28.364   6.0083   23.376   6.9332 4.988338 9.174347 
1 1 1   -9   15   11 o   44.423   2.4121   19.387   2.0959   23.730   3.4314   16.803   2.6471   48.210   3.5588   40.636   3.2571 7.573452 4.824282 
1 1 1   -9   16    1 o   45.900   2.3858   21.200   2.1845   23.475   3.1791   19.165   3.0067   48.236   3.2954   43.565   3.4508 4.671356 4.771539 
1 1 1   -9   16    2 o   72.516   1.8284   53.067   2.6242   51.417   3.9750   54.341   3.4939   71.482   2.7804   73.549   2.3752 -2.066574 3.656795 
1 1 1   -9   16    3 o   57.115   1.9326   32.821   2.2071   33.287   3.1052   32.344   3.1377   57.530   2.6988   56.700   2.7669 0.8296852 3.865128 
1 1 1   -9   16    4 o   29.308   4.9594   9.2281   2.9325   12.516   4.2493   6.2377   4.0522   34.275   6.4359   24.341   7.5473 9.934168 9.918818 
1 1 1   -9   16    5 o   27.973   4.8410   8.1974   2.7583   12.116   4.1810   5.1771   3.6704   33.602   6.4514   22.344   7.2195 11.25846 9.681999 
1 1 1   -9   16    6 o   55.194   2.6873   31.728   2.8841   25.670   4.3243   36.582   3.8708   50.209   4.3062   60.178   3.2161 -9.968536 5.374677 
1 1 1   -9   16    7 o   86.912   1.9763   76.089   3.4198   77.589   5.1046   74.868   4.6065   87.654   2.9118   86.169   2.6729 1.484482 3.952587 
1 1 1   -9   16    8 o   43.711   3.1162   19.395   2.7170   21.067   4.0193   17.988   3.6871   45.434   4.4233   41.988   4.3907 3.445499 6.232429 
1 1 1   -9   16    9 o   23.322   4.8380   5.8109   2.4826   3.9272   3.5024   7.7131   3.5195   20.095   7.0390   26.549   6.6391 -6.453516 9.676025 
1 1 1   -9   16   10 o   39.109   3.1000   15.733   2.4167   14.041   3.3262   17.625   3.5172   36.852   4.5129   41.365   4.2515 -4.512486 6.200098 
1 1 1   -9   16   11 o   51.519   5.3467   29.903   5.5092   29.903   5.5092  ?   ?    51.519   5.3467  ?   ?       ?      ? 
1 1 1   -9   17    1 o   32.025   3.1201   10.263   1.9557   11.190   3.1585   9.6857   2.4905   33.138   4.7657   30.912   4.0284 2.225580 6.240154 
1 1 1   -9   17    2 o   45.418   2.3049   20.843   2.0897   19.373   2.9553   22.313   2.9551   43.800   3.3737   47.036   3.1414 -3.236332 4.609755 
1 1 1   -9   17    3 o   47.577   2.3999   23.579   2.1930   16.349   3.1368   30.492   3.0672   40.140   3.9072   55.015   2.7876 -14.87420 4.799718 
1 1 1   -9   17    4 o   80.882   1.9631   66.011   3.1712   63.350   4.5401   68.545   4.4314   79.269   2.8638   82.496   2.6858 -3.226547 3.926168 
1 1 1   -9   17    5 o   62.303   2.3126   38.655   2.8448   42.702   4.4692   35.898   3.6885   64.971   3.4394   59.636   3.0925 5.335255 4.625287 
1 1 1   -9   17    6 f   20.836   4.9585   3.2043   2.2358   7.4266   4.5170   1.8342   2.5731   26.107   7.9430   15.565   5.9375 10.54200 9.916949 
1 1 1   -9   17    7 o   17.876   5.0800   1.7987   2.7901   1.0547   3.9024   2.5766   3.9907   16.912   7.0203   18.840   7.3444 -1.928253 10.15997 
1 1 1   -9   17    8 o   42.325   2.6422   17.392   2.1340   21.165   3.7429   15.574   2.5975   45.481   4.1148   39.170   3.3157 6.310505 5.284465 
1 1 1   -9   17    9 o   17.493   4.8437   2.2881   2.4685   1.9598   3.5588   2.5924   3.4268   17.172   6.8645   17.814   6.8355 -0.6413689 9.687415 
1 1 1   -9   17   10 o   23.869   4.8736   6.2834   2.4556   6.3022   3.5291   6.2657   3.4189   23.906   6.9610   23.832   6.8231 0.7347107E-01 9.747282 
1 1 1   -9   18    1 o   44.151   2.5532   19.499   2.2310   18.144   2.9139   21.418   3.4681   42.348   3.4404   45.955   3.7734 -3.607635 5.106347 
1 1 1   -9   18    2 o   31.076   3.1858   10.300   1.8604   8.1679   2.8109   11.961   2.4818   27.785   5.2497   34.368   3.6106 -6.583153 6.371511 
1 1 1   -9   18    3 f   27.834   4.7671   8.3059   2.6193   7.5051   3.5170   9.3032   3.9251   26.349   6.6655   29.318   6.8170 -2.968742 9.534118 
1 1 1   -9   18    4 o   24.652   5.0436   6.6197   2.6803   7.9620   3.6248   5.0006   3.9813   27.055   6.7207   22.249   7.5223 4.806547 10.08724 
1 1 1   -9   18    5 o   25.786   4.8700   6.9762   2.6740   4.1182   3.6051   10.471   3.9868   20.532   7.1464   31.040   6.6179 -10.50731 9.739995 
1 1 1   -9   18    6 o   42.688   3.1634   18.897   2.6620   15.863   3.8564   21.660   3.6792   39.270   4.9101   46.106   3.9899 -6.836426 6.326786 
1 1 1   -9   18    7 o   61.265   2.4295   38.393   2.9531   42.654   4.1027   33.811   4.2539   64.890   3.1612   57.639   3.6901 7.251213 4.859077 
1 1 1   -9   18    8 o   36.565   3.8537   14.318   2.6856   12.830   4.1124   15.425   3.5462   34.432   6.1977   38.698   4.5819 -4.266640 7.707498 
1 1 1   -9   18    9 f   41.379   3.2236   17.487   2.6507   19.843   4.0323   15.694   3.5175   43.790   4.6042   38.969   4.5132 4.820347 6.447293 
1 1 1   -9   18   10 o   16.199   5.1091  -1.1054   3.5987   3.2057   5.0176  -5.6724   5.1643   19.099   7.9464   13.299   6.4239 5.800036 10.21821 
1 1 1   -9   19    1 o   16.302   4.6542   0.9758   2.2613   2.9097   3.8993  -0.0041   2.7758   19.168   7.3100   13.437   5.7630 5.730626 9.308480 
1 1 1   -9   19    2 o  146.421   1.9418  216.557   5.6730  199.795   8.0289  233.268   8.0168  140.705   2.8531  152.138   2.6347 -11.43242 3.883549 
1 1 1   -9   19    3 o   17.045   4.8139   1.5349   2.5581   3.0403   3.4779  -0.2394   3.7758   18.775   6.9648   15.315   6.6471 3.460759 9.627709 
1 1 1   -9   19    4 o   16.549   4.8191   1.0991   2.6008   2.0637   3.4858  -0.1121   3.9061   17.410   6.8462   15.687   6.7842 1.722802 9.638208 
1 1 1   -9   19    5 o   55.059   2.5617   30.620   2.8082   29.239   3.7649   32.352   4.2160   53.692   3.5060   56.425   3.7359 -2.732811 5.123421 
1 1 1   -9   19    6 o   32.430   4.1902   11.088   2.5854   10.137   3.3558   12.478   4.0554   30.797   5.6600   34.064   6.1804 -3.267149 8.380500 
1 1 1   -9   19    7 o   31.256   4.2255   10.431   2.5165   10.040   3.2928   10.979   3.9021   30.663   5.5752   31.849   6.3510 -1.185230 8.450929 
1 1 1   -9   19    8 o   24.281   4.7656   6.5570   2.4219   7.7093   3.4122   5.3872   3.4380   26.337   6.5073   22.226   6.9639 4.110767 9.531103 
1 1 1   -9   19    9 o   35.165   3.7465   13.354   2.5132   10.857   3.6671   15.566   3.4513   31.533   6.0300   38.797   4.4479 -7.263342 7.492949 
1 1 1   -9   20    1 o   54.974   2.3558   29.628   2.5246   35.065   4.1729   26.488   3.1707   58.775   3.5499   51.174   3.0980 7.601173 4.711610 
1 1 1   -9   20    2 o   58.525   2.8768   33.535   2.7867   37.504   6.0886   32.483   3.1343   60.318   5.0471   56.732   2.7623 3.585667 5.753565 
1 1 1   -9   20    3 o   27.826   5.6637   7.4669   3.1446   12.209   5.7853   5.4784   3.7463   32.881   8.6719   22.770   7.2874 10.11085 11.32733 
1 1 1   -9   20    4 o   43.291   3.0861   19.027   2.6600   18.201   3.5670   20.061   3.9925   42.267   4.2197   44.316   4.5046 -2.049843 6.172262 
1 1 1   -9   20    5 o   30.163   4.3978   10.328   2.5549   12.651   3.3338   7.0211   3.9770   35.046   4.7563   25.281   7.3986 9.764668 8.795589 
1 1 1   -9   20    6 o   24.116   4.5726   5.9163   2.5869   1.3493   3.6167   10.700   3.7017   16.706   6.8242   31.526   6.0880 -14.82039 9.145120 
1 1 1   -9   20    7 o   23.782   4.7971   6.0086   2.5786   2.8812   3.5627   9.4495   3.7369   18.401   6.9961   29.164   6.5653 -10.76263 9.594164 
1 1 1   -9   20    8 o   20.379   4.8030   3.9328   2.5242   6.7198   3.4845   0.8550   3.6617   24.651   6.8344   16.107   6.7502 8.544024 9.605962 
1 1 1   -9   21    1 o   92.582   2.4040   81.994   3.5120   94.755   8.2569   79.175   3.8805   96.409   4.2822   88.756   2.1861 7.652786 4.807952 
1 1 1   -9   21    2 o  100.178   2.2620   99.009   3.7620  105.975   8.1144   97.101   4.2459  102.067   3.9750   98.290   2.1599 3.776947 4.523949 
1 1 1   -9   21    3 o   54.358   3.2590   30.948   2.8305   29.292   6.2101   31.382   3.1800   52.983   5.8605   55.733   2.8528 -2.750309 6.517981 
1 1 1   -9   21    4 o   67.009   3.2231   44.578   3.7412   49.386   7.6322   43.058   4.2923   68.873   5.5408   65.146   3.2943 3.726311 6.446182 
1 1 1   -9   21    5 o   33.723   3.9389   11.730   2.5312   8.3797   3.3391   16.257   3.8812   27.750   6.1773   39.696   4.8888 -11.94513 7.877791 
1 1 1   -9   21    6 o   18.778   4.7569   2.6157   2.4090   0.2553   3.1589   5.8964   3.7241   14.413   6.1635   23.144   7.2473 -8.731057 9.513782 
1 1 1   -9   21    7 o   23.164   4.6692   5.5237   2.3615   3.2396   3.1252   8.5641   3.6056   18.497   6.6320   27.830   6.5744 -9.333878 9.338437 
1 1 1   -9   21    8 o   17.501   4.8577   2.4551   2.7970  -2.8908   4.9767   4.9231   3.3816   14.524   6.8063   20.477   6.9327 -5.953403 9.715311 
1 1 1   -9   22    1 o   33.229   4.7014   11.386   2.5604   12.747   5.5693   11.022   2.8832   33.652   8.3128   32.806   4.3943 0.8464775 9.402769 
1 1 1   -9   22    2 o   37.680   4.7493   12.357   2.6693   20.271   6.9125   10.970   2.8937   42.628   8.4073   32.731   4.4204 9.896465 9.498563 
1 1 1   -9   22    3 o   20.643   5.4017   3.6310   2.5438   4.2388   5.6082   3.4736   2.8543   22.578   8.7260   18.707   6.3693 3.871214 10.80331 
1 1 1   -9   22    4 o   66.015   2.7291   43.978   2.9668   45.864   6.4129   43.465   3.3465   66.454   4.8251   65.575   2.5516 0.8791428 5.458213 
1 1 1   -9   22    5 o   38.611   4.9407   15.878   2.1399   17.009   7.1427   15.767   2.2429   37.785   9.4634   39.438   2.8437 -1.652832 9.881450 
1 1 1   -9   22    6 o   21.356   5.5666   3.8239   3.0307   6.2866   5.1929   2.5516   3.7323   24.456   8.5707   18.256   7.1056 6.199814 11.13310 
1 1 1   -9   22    7 o   16.338   4.5075   2.0544   2.2382   3.5357   2.9549   0.0605   3.4282   18.293   6.4598   14.383   6.2882 3.910657 9.015014 
1 1 1   -9   23    1 o   97.857   2.2468   99.500   3.6356   93.673   7.6229  101.216   4.1364   95.477   3.9920  100.238   2.0633 -4.760513 4.493668 
1 1 1   -9   23    2 o   76.870   2.6615   56.795   3.1663   66.687   7.6421   54.745   3.4790   80.103   4.7702   73.636   2.3623 6.467110 5.323038 
1 1 1   -9   23    3 o   89.652   2.2066   74.946   3.3359   94.740   7.2955   69.713   3.7511   96.168   3.7931   83.136   2.2560 13.03114 4.413289 
1 1 1   -9   23    4 o   31.401   5.0429   10.391   2.7473   11.831   5.7204   9.9594   3.1322   31.887   8.7213   30.916   5.0658 0.9711590 10.08576 
1 1 1   -9   23    5 o   26.771   5.2262   8.2925   2.6070   6.4024   5.7702   8.7773   2.9222   24.939   9.0047   28.602   5.3073 -3.663504 10.45234 
1 1 1   -9   23    6 o   28.535   4.8723   8.4389   2.3982   12.973   5.1132   7.1602   2.7154   32.046   7.9952   25.023   5.5708 7.022850 9.744649 
1 1 1   -9   24    1 f   40.821   3.6497   15.899   2.5608   20.343   5.4418   14.635   2.9023   43.814   6.2100   37.827   3.8362 5.987240 7.299409 
1 1 1   -9   24    2 o   46.612   3.8455   19.852   2.7692   27.606   6.9231   18.375   3.0214   50.767   6.8185   42.457   3.5582 8.310684 7.691062 
1 1 1   -9   24    3 o   23.288   5.1851   6.1471   2.5225   3.4151   5.6401   6.8302   2.8203   21.545   8.6296   25.032   5.7509 -3.487032 10.37024 
1 1 1   -9   24    4 o   18.165   5.2099   2.2869   2.5899   2.2876   5.4743   2.2866   2.9397   19.800   8.2731   16.530   6.3345 3.270632 10.41971 
1 1 1   -9   25    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0    1 o   10.885   4.8979   0.1413   2.4294  -3.7389   4.4303   1.8099   2.9052   9.5437   6.6662   12.226   7.1777 0.000000 0.000000 
1 1 1   -8    0    2 o   85.406   2.3909   73.311   4.0684   71.371   5.6588   75.386   5.8535   84.234   3.3707   86.578   3.3918 0.000000 0.000000 
1 1 1   -8    0    3 f  128.866   2.4527  166.872   6.2826  169.433   8.5282  163.833   9.2907  129.973   3.2854  127.758   3.6426 0.000000 0.000000 
1 1 1   -8    0    4 o  108.412   2.4062  118.033   5.1701  117.997   6.9186  118.078   7.7803  108.421   3.1967  108.404   3.5972 0.000000 0.000000 
1 1 1   -8    0    5 o   75.866   2.6791   58.679   3.9524   61.123   5.1455   55.162   6.1726   77.910   3.3152   73.822   4.2094 0.000000 0.000000 
1 1 1   -8    0    6 o   76.247   2.4024   59.364   3.4860   61.374   4.3778   55.882   5.7631   78.139   2.8092   74.356   3.8980 0.000000 0.000000 
1 1 1   -8    0    7 o   91.454   2.3167   83.886   4.1853   86.048   6.4094   82.279   5.5262   92.446   3.4773   90.461   3.0622 -0.000000 0.000000 
1 1 1   -8    0    8 o   71.829   2.7303   52.506   3.8739   56.390   5.3372   48.181   5.6318   74.735   3.5884   68.924   4.1160 0.000000 0.000000 
1 1 1   -8    0    9 o  111.655   2.3681  125.448   5.2759  122.574   7.3427  128.515   7.5856  110.334   3.3342  112.977   3.3637 0.000000 0.000000 
1 1 1   -8    0   10 f   25.594   7.2616   9.3802   3.5973   9.2338   5.1804   9.5165   4.9991   25.233   10.407   25.955   10.130 -0.000000 0.000000 
1 1 1   -8    0   11 o   45.793   3.9643   21.784   3.6088   20.432   5.0591   23.185   5.1493   44.707   5.5854   46.880   5.6273 0.000000 0.000000 
1 1 1   -8    0   12 o   12.028   5.5985  -0.8794   3.3860   1.6564   4.8579  -3.2754   4.7220   13.963   8.7260   10.094   7.0162 -0.000000 0.000000 
1 1 1   -8    0   13 o   13.419   6.0170   1.1655   3.3770   1.2324   4.4893   1.0784   5.1252   13.143   8.2819   13.695   8.7307 0.000000 0.000000 
1 1 1   -8    0   14 o   20.343   6.1813   5.9230   3.2757   10.189   4.4431   0.8440   4.8483   27.662   9.0872   13.023   8.3819 0.000000 0.000000 
1 1 1   -8    1    1 o   52.921   2.0379   28.462   2.0647   26.583   3.3996   29.561   2.5990   51.504   3.3003   54.339   2.3915 -2.835613 4.075702 
1 1 1   -8    1    2 o   72.638   1.6504   52.697   2.3717   52.009   3.1227   53.635   3.6461   72.085   2.1660   73.192   2.4908 -1.107635 3.300833 
1 1 1   -8    1    3 o  177.936   2.1073  317.439   7.4738  313.774   10.998  320.583   10.187  176.967   3.1074  178.904   2.8472 -1.937302 4.214515 
1 1 1   -8    1    4 o  228.298   2.4900  522.643   11.368  528.160   16.216  517.311   15.942  229.481   3.5332  227.116   3.5097 2.364777 4.980085 
1 1 1   -8    1    5 o  232.399   2.5286  541.974   11.752  531.270   16.508  552.969   16.733  230.070   3.5877  234.727   3.5643 -4.657043 5.057206 
1 1 1   -8    1    6 o   67.937   1.9729   46.806   2.6494   52.919   3.6600   40.077   3.8401   72.668   2.5183   63.207   3.0377 9.460361 3.945867 
1 1 1   -8    1    7 o   61.368   2.1035   37.848   2.5787   39.331   3.6137   36.309   3.6810   62.601   2.8863   60.134   3.0606 2.466511 4.206942 
1 1 1   -8    1    8 o   59.335   2.1645   35.352   2.5665   33.486   3.6085   37.262   3.6509   57.746   3.1245   60.925   2.9962 -3.178711 4.328955 
1 1 1   -8    1    9 o   60.469   2.0992   36.828   2.5349   34.291   3.5672   39.415   3.6027   58.353   3.0566   62.586   2.8782 -4.232765 4.198446 
1 1 1   -8    1   10 o   27.055   4.4427   7.9063   2.3683   9.1187   3.3107   6.6357   3.3893   29.272   5.8620   24.838   6.6775 4.433908 8.885487 
1 1 1   -8    1   11 o   38.231   3.4222   14.885   2.6073   14.754   3.5340   15.040   3.8624   38.077   4.6405   38.386   5.0310 -0.3082428 6.844416 
1 1 1   -8    1   12 o   25.539   4.6539   7.0837   2.4096   5.9448   3.3947   8.2402   3.4208   23.494   6.8226   27.583   6.3313 -4.089127 9.307757 
1 1 1   -8    1   13 o   14.021   4.3678  -1.5879   2.4566   1.1397   3.7191  -3.6990   3.2719   16.681   6.8846   11.361   5.3772 5.319724 8.735678 
1 1 1   -8    1   14 o   24.086   4.6543   6.4391   2.3089   6.0367   3.2668   6.8409   3.2639   23.351   6.6646   24.820   6.4987 -1.469162 9.308549 
1 1 1   -8    2    1 o   63.460   1.8381   41.128   2.2769   45.007   3.0047   35.897   3.4895   67.054   2.2405   59.865   2.9144 7.189293 3.676125 
1 1 1   -8    2    2 o  124.352   1.6684  154.783   4.1488  155.797   5.9213  153.806   5.8148  124.751   2.3732  123.953   2.3456 0.7981644 3.336769 
1 1 1   -8    2    3 o   56.315   2.0843   32.158   2.2528   30.346   3.6995   33.226   2.8401   55.024   3.3617   57.607   2.4651 -2.582375 4.168684 
1 1 1   -8    2    4 o   48.879   2.5819   24.005   2.5189   25.688   3.5547   22.309   3.5698   50.608   3.5120   47.150   3.7855 3.457359 5.163768 
1 1 1   -8    2    5 f   82.807   1.6706   68.463   2.7142   67.582   3.5024   69.787   4.2946   82.154   2.1316   83.459   2.5729 -1.304749 3.341179 
1 1 1   -8    2    6 o  149.854   1.8255  225.094   5.4699  225.558   7.6606  224.612   7.8130  150.015   2.5533  149.693   2.6097 0.3223724 3.650968 
1 1 1   -8    2    7 o   37.727   3.2441   14.700   2.3881   17.483   3.2772   11.548   3.4871   41.671   3.9322   33.784   5.1610 7.887146 6.488288 
1 1 1   -8    2    8 o   51.397   2.4029   26.519   2.4648   24.190   3.4238   29.024   3.5511   49.051   3.4901   53.744   3.3037 -4.693058 4.805728 
1 1 1   -8    2    9 o   83.907   1.6445   70.552   2.7539   72.888   4.0531   68.548   3.7535   85.187   2.3789   82.628   2.2713 2.559128 3.289077 
1 1 1   -8    2   10 o   60.129   1.9440   36.677   2.3010   34.726   3.5301   38.118   3.0340   58.688   3.0076   61.569   2.4639 -2.881733 3.887963 
1 1 1   -8    2   11 o   19.391   4.6829   2.9681   2.4357  -0.1602   3.4338   6.1358   3.4554   14.797   6.3796   23.984   6.8571 -9.186296 9.365833 
1 1 1   -8    2   12 o   33.794   3.5966   11.781   2.4241   12.660   3.4094   10.882   3.4473   35.115   4.8547   32.473   5.3080 2.641697 7.193285 
1 1 1   -8    2   13 o   17.816   4.4049   1.7381   2.3585  -2.6915   3.3990   5.8512   3.2753   12.370   5.7387   23.262   6.6843 -10.89270 8.809781 
1 1 1   -8    2   14 o   44.222   2.7282   20.041   2.4123   19.474   3.3782   20.632   3.4459   43.578   3.8760   44.865   3.8403 -1.286625 5.456304 
1 1 1   -8    3    1 o   46.686   2.3157   21.301   2.0800   23.780   3.5327   19.986   2.5734   48.703   3.6268   44.670   2.8804 4.033249 4.631474 
1 1 1   -8    3    2 o  129.433   1.7292  167.756   4.4747  172.934   6.3340  162.596   6.3224  131.430   2.4096  127.437   2.4806 3.993484 3.458300 
1 1 1   -8    3    3 o   29.973   3.5759   9.1422   1.9938   9.0442   2.4707   9.3252   3.3761   30.020   4.1151   29.927   5.8492 0.9317589E-01 7.151759 
1 1 1   -8    3    4 o   52.734   1.8248   27.855   1.9242   28.607   2.7305   27.114   2.7119   53.441   2.5547   52.026   2.6063 1.414806 3.649551 
1 1 1   -8    3    5 o  112.924   1.6668  127.606   3.7625  123.751   5.2236  131.763   5.4241  111.154   2.3497  114.695   2.3646 -3.540573 3.333542 
1 1 1   -8    3    6 o   95.498   1.6962   91.375   3.2355   91.099   4.4609   91.681   4.6999   95.351   2.3392   95.645   2.4569 -0.2942581 3.392400 
1 1 1   -8    3    7 o   84.535   1.7155   71.658   2.8985   71.815   4.0284   71.491   4.1737   84.635   2.3798   84.436   2.4715 0.1996002 3.431043 
1 1 1   -8    3    8 o   93.835   1.6711   88.390   3.1311   90.482   4.3388   86.116   4.5231   95.004   2.2835   92.667   2.4405 2.336975 3.342223 
1 1 1   -8    3    9 o   16.322   4.6909   1.2312   2.3997   1.3870   3.3283   1.0625   3.4632   16.397   6.6036   16.247   6.6640 0.1505260 9.381705 
1 1 1   -8    3   10 o   32.320   3.9662   11.120   2.4573   12.364   3.2981   9.5681   3.6841   34.800   4.7386   29.840   6.3615 4.960756 7.932362 
1 1 1   -8    3   11 o   70.968   2.0677   50.851   2.9222   52.106   3.9828   49.387   4.3009   71.946   2.7679   69.991   3.0725 1.955368 4.135371 
1 1 1   -8    3   12 o   45.295   2.9004   20.917   2.6017   20.896   3.9628   20.933   3.4492   45.213   4.3823   45.376   3.8007 -0.1622353 5.800888 
1 1 1   -8    3   13 o   47.269   2.6429   22.731   2.4973   23.118   3.5975   22.371   3.4695   47.648   3.7751   46.889   3.6997 0.7592659 5.285720 
1 1 1   -8    3   14 o   20.849   4.6689   4.5245   2.2520   2.8946   3.1311   6.2712   3.2413   17.908   6.6153   23.791   6.5902 -5.883337 9.337756 
1 1 1   -8    4    1 o  129.060   2.3060  167.906   5.4704  164.385   9.8828  169.462   6.5684  128.025   3.8597  130.096   2.5244 -2.071152 4.611970 
1 1 1   -8    4    2 o  146.771   1.8016  215.639   5.2857  217.572   7.6106  213.837   7.3466  147.404   2.5815  146.138   2.5136 1.265457 3.603118 
1 1 1   -8    4    3 o  105.432   5.0340  113.765   9.9675  108.421   17.160  116.487   12.245  103.327   8.3035  107.537   5.6934 -4.210556 10.06795 
1 1 1   -8    4    4 o  127.632   1.6960  163.121   4.3272  156.205   6.0745  170.246   6.1657  124.883   2.4321  130.381   2.3645 -5.497826 3.392006 
1 1 1   -8    4    5 o  170.334   2.0335  290.683   6.9174  293.789   10.082  287.921   9.5087  171.183   2.9447  169.484   2.8052 1.698212 4.067007 
1 1 1   -8    4    6 f   35.241   3.4735   12.451   2.4398   11.448   3.2928   13.672   3.6331   33.679   4.8885   36.802   4.9360 -3.123039 6.947067 
1 1 1   -8    4    7 o   19.673   4.6225   2.8888   2.3538   0.0055   3.1536   6.5155   3.5369   14.475   6.1731   24.872   6.8821 -10.39698 9.245026 
1 1 1   -8    4    8 o  163.167   1.9228  267.368   6.2730  273.447   8.8452  261.216   8.8977  165.043   2.6797  161.291   2.7583 3.752106 3.845599 
1 1 1   -8    4    9 o   27.811   4.3501   8.2650   2.4228   10.523   3.3815   5.8829   3.4731   32.069   5.2722   23.553   6.9208 8.515837 8.700157 
1 1 1   -8    4   10 o   26.239   4.4178   7.5116   2.3259   9.5563   3.2313   5.3129   3.3507   30.029   5.5889   22.448   6.8434 7.580732 8.835590 
1 1 1   -8    4   11 o   57.238   2.1398   33.180   2.4384   35.159   3.3614   30.983   3.5425   59.074   2.8450   55.402   3.1971 3.672722 4.279662 
1 1 1   -8    4   12 o   18.041   4.7398   2.4953   2.3612   4.2204   3.3936   0.8764   3.2875   20.513   6.9450   15.569   6.4521 4.944715 9.479576 
1 1 1   -8    4   13 o   44.919   2.8598   20.692   2.5609   21.746   3.5469   19.544   3.7014   46.166   3.8414   43.672   4.2377 2.493839 5.719657 
1 1 1   -8    4   14 o   22.604   4.7198   5.6395   2.2860   6.1219   3.0813   5.0489   3.4094   23.546   6.3834   21.661   6.9539 1.884520 9.439551 
1 1 1   -8    5    1 o   74.250   1.6211   55.074   2.4047   58.059   3.4971   52.396   3.3121   76.155   2.2960   72.345   2.2891 3.809433 3.242154 
1 1 1   -8    5    2 o   12.907   4.1618  -2.2102   2.3842  -2.4402   3.3722  -1.9803   3.3712   12.720   5.8271   13.094   5.9436 -0.3733521 8.323510 
1 1 1   -8    5    3 o   38.021   2.8429   14.319   2.1036   13.712   2.6573   15.338   3.4430   36.971   3.5938   39.071   4.4060 -2.099949 5.685802 
1 1 1   -8    5    4 o  107.165   1.6568  115.016   3.5509  114.288   4.9948  115.759   5.0490  106.823   2.3379  107.508   2.3482 -0.6845016 3.313581 
1 1 1   -8    5    5 o  113.989   1.6385  130.147   3.7354  129.302   5.2626  131.005   5.3030  113.617   2.3160  114.362   2.3185 -0.7457962 3.277063 
1 1 1   -8    5    6 o   63.451   2.0604   40.331   2.6094   39.392   3.5614   41.419   3.8341   62.661   2.8418   64.242   2.9841 -1.580925 4.120795 
1 1 1   -8    5    7 o   60.453   1.9331   36.282   2.3239   40.472   3.5222   33.053   3.0925   63.508   2.7730   57.398   2.6939 6.110126 3.866138 
1 1 1   -8    5    8 o  124.770   1.7346  156.278   4.3277  158.505   6.0976  154.017   6.1434  125.671   2.4260  123.869   2.4798 1.801781 3.469126 
1 1 1   -8    5    9 o   42.908   2.8642   18.632   2.4559   17.621   3.4151   19.714   3.5342   41.697   4.0952   44.118   4.0054 -2.420555 5.728305 
1 1 1   -8    5   10 o   40.358   2.9576   16.539   2.3858   16.318   3.3078   16.779   3.4443   40.085   4.1260   40.631   4.2386 -0.5453072 5.915171 
1 1 1   -8    5   11 o   51.704   2.3031   27.071   2.3750   27.944   3.2734   26.100   3.4510   52.610   3.1110   50.798   3.3968 1.812225 4.606182 
1 1 1   -8    5   12 o   37.622   3.2404   14.470   2.4233   16.739   3.5147   12.414   3.3458   40.473   4.3420   34.771   4.8111 5.702255 6.480754 
1 1 1   -8    5   13 f   33.022   3.7278   11.296   2.4598   10.792   3.3946   11.852   3.5693   32.251   5.2628   33.793   5.2811 -1.542328 7.455654 
1 1 1   -8    5   14 o   16.580   4.5045   1.0438   2.3848  -2.3444   3.3628   4.4716   3.3824   12.458   5.7523   20.702   6.9336 -8.243191 9.009037 
1 1 1   -8    6    1 o  194.834   2.2699  380.631   8.8402  384.553   12.335  376.488   12.676  195.875   3.1487  193.793   3.2704 2.082397 4.539820 
1 1 1   -8    6    2 o  110.382   1.6344  121.988   3.6071  126.337   5.1311  117.740   5.0718  112.329   2.2840  108.436   2.3386 3.892845 3.268884 
1 1 1   -8    6    3 o  216.588   2.3867  470.456   10.337  484.183   14.720  457.103   14.518  219.710   3.3499  213.467   3.4005 6.242447 4.773432 
1 1 1   -8    6    4 o  120.547   1.7226  145.557   4.1529  144.004   5.8450  147.140   5.9016  119.898   2.4375  121.197   2.4347 -1.298531 3.445190 
1 1 1   -8    6    5 o   65.090   1.9926   42.463   2.5933   41.278   3.6263   43.704   3.7101   64.160   2.8259   66.020   2.8099 -1.859367 3.985114 
1 1 1   -8    6    6 o   78.785   1.7730   62.122   2.7901   57.967   3.8624   66.656   4.0349   76.033   2.5400   81.538   2.4742 -5.505112 3.545905 
1 1 1   -8    6    7 o   50.410   2.4625   25.833   2.4518   28.097   3.3170   23.105   3.6402   52.897   3.1353   47.923   3.7979 4.974583 4.924917 
1 1 1   -8    6    8 o   30.766   3.6956   9.8693   2.1781   9.3172   3.3638   10.268   2.8581   29.701   5.8716   31.832   4.4894 -2.130955 7.391271 
1 1 1   -8    6    9 o   40.049   3.0904   16.515   2.4341   19.214   3.3664   13.559   3.5238   43.591   3.8613   36.506   4.8264 7.085625 6.180892 
1 1 1   -8    6   10 o   36.780   3.3276   13.768   2.4448   14.759   3.5195   12.844   3.3987   38.069   4.6225   35.491   4.7881 2.577995 6.655275 
1 1 1   -8    6   11 o   24.159   5.2033   6.3704   2.8220   3.9864   4.5526   7.8580   3.5962   21.408   7.9632   26.911   6.6998 -5.502571 10.40666 
1 1 1   -8    6   12 f   42.517   2.9609   18.414   2.5060   18.862   3.7469   18.051   3.3710   42.947   4.3622   42.087   4.0048 0.8601456 5.921731 
1 1 1   -8    6   13 o   23.599   4.7738   6.0795   2.3754   5.3523   3.5171   6.6893   3.2209   22.428   7.0469   24.771   6.4419 -2.343090 9.547669 
1 1 1   -8    6   14 o   38.622   3.2390   15.460   2.4896   16.952   3.4908   13.915   3.5517   40.599   4.2991   36.646   4.8459 3.952644 6.478061 
1 1 1   -8    7    1 o   32.934   3.3781   11.758   1.9899   9.0776   3.3150   13.268   2.4881   29.499   5.8262   36.369   3.4206 -6.870785 6.756124 
1 1 1   -8    7    2 o  143.114   1.8124  205.729   5.1702  197.047   7.5283  213.479   7.1128  140.236   2.6842  145.992   2.4360 -5.755264 3.624760 
1 1 1   -8    7    3 o   90.212   1.7204   81.562   3.1025   79.272   4.4124   83.802   4.3632   88.956   2.4801   91.469   2.3851 -2.512596 3.440851 
1 1 1   -8    7    4 o  285.367   3.8790  821.885   20.563  821.587   36.607  822.022   24.855  284.847   6.4258  285.888   4.3470 -1.040253 7.757987 
1 1 1   -8    7    5 o  132.602   1.7704  176.233   4.6949  174.413   6.5887  178.110   6.6917  131.908   2.4975  133.297   2.5101 -1.389343 3.540887 
1 1 1   -8    7    6 o   21.197   4.7972   4.4852   2.3047   4.0279   3.2342   4.9569   3.2850   20.373   6.7800   22.022   6.7887 -1.649811 9.594487 
1 1 1   -8    7    7 o   84.937   1.7028   72.152   2.8868   69.807   3.9361   74.881   4.2465   83.451   2.3583   86.422   2.4568 -2.970963 3.405549 
1 1 1   -8    7    8 o   18.397   4.8324   2.7666   2.3663   2.7904   3.2470   2.7396   3.4555   18.284   6.7397   18.509   6.9271 -0.2250023 9.664838 
1 1 1   -8    7    9 o   14.022   4.3723  -0.8988   2.4072  -1.7554   3.5062  -0.1349   3.3109   13.466   6.0910   14.578   6.2745 -1.112556 8.744648 
1 1 1   -8    7   10 o   32.563   3.6135   11.175   2.2505   12.882   3.0818   9.2235   3.2943   35.625   4.3254   29.502   5.7896 6.122974 7.226949 
1 1 1   -8    7   11 o   32.183   4.2028   11.459   2.5842   17.929   3.6867   5.2101   3.6233   41.961   4.3931   22.406   7.1663 19.55445 8.405695 
1 1 1   -8    7   12 o   24.355   5.0354   6.4876   2.6318   7.4189   3.5617   5.3677   3.9058   26.037   6.7755   22.672   7.4507 3.364731 10.07076 
1 1 1   -8    7   13 o   39.047   2.9653   15.636   2.3077   16.802   3.2278   14.416   3.3007   40.584   3.9766   37.509   4.3999 3.075214 5.930636 
1 1 1   -8    7   14 f   20.550   4.8619   4.3870   2.3519   4.3318   3.3071   4.4435   3.3454   20.445   6.8559   20.656   6.8955 -0.2108669 9.723717 
1 1 1   -8    8    1 o   39.355   2.6744   15.306   2.0647   16.775   3.3149   14.375   2.6392   40.861   4.0563   37.849   3.4865 3.011787 5.348821 
1 1 1   -8    8    2 o   54.822   2.2480   30.173   2.4623   28.955   3.5091   31.354   3.4559   53.727   3.2656   55.917   3.0902 -2.189831 4.495989 
1 1 1   -8    8    3 o  116.609   1.6482  136.206   3.8432  135.677   5.4785  136.720   5.3928  116.384   2.3536  116.834   2.3079 -0.4500427 3.296341 
1 1 1   -8    8    4 o   49.426   2.5054   24.664   2.4523   20.578   3.4497   28.838   3.4868   45.249   3.8119   53.604   3.2524 -8.354210 5.010830 
1 1 1   -8    8    5 o   52.632   2.3397   27.890   2.4564   29.972   3.4545   25.760   3.4935   54.635   3.1614   50.630   3.4500 4.004597 4.679478 
1 1 1   -8    8    6 o   30.328   3.8643   9.5137   2.2844   10.096   3.1621   8.8777   3.3040   31.595   5.0040   29.061   5.8900 2.533804 7.728654 
1 1 1   -8    8    7 o   67.568   1.9975   46.042   2.6878   49.346   3.7308   42.477   3.8754   70.115   2.6605   65.021   2.9801 5.093903 3.994914 
1 1 1   -8    8    8 o   69.037   1.9788   47.678   2.7240   44.136   3.6851   51.944   4.0444   66.229   2.7821   71.844   2.8147 -5.614548 3.957613 
1 1 1   -8    8    9 o   36.929   2.7952   14.410   1.9563   11.662   3.1354   16.161   2.5032   33.830   4.6341   40.028   3.1269 -6.197620 5.590368 
1 1 1   -8    8   10 f   71.415   2.0823   51.396   2.9709   48.724   4.2087   54.050   4.1942   69.550   3.0257   73.281   2.8617 -3.730530 4.164629 
1 1 1   -8    8   11 o   16.346   4.8114   0.8134   2.6190   1.6044   3.5068  -0.1843   3.9383   16.935   6.7957   15.756   6.8129 1.179812 9.622740 
1 1 1   -8    8   12 o   25.193   4.7685   6.9013   2.4503   7.0538   3.4300   6.7424   3.5017   25.471   6.6588   24.914   6.8275 0.5566006 9.537035 
1 1 1   -8    8   13 o   16.109   4.1497   0.2512   2.2756  -5.4859   3.3540   5.1445   3.0976   10.441   5.0735   21.778   6.5681 -11.33788 8.299416 
1 1 1   -8    8   14 o   41.000   2.9846   17.339   2.4413   15.749   3.3556   19.127   3.5585   38.982   4.3040   43.017   4.1361 -4.035553 5.969266 
1 1 1   -8    9    1 o   91.124   1.6433   83.119   2.9939   85.106   4.3045   81.257   4.1669   92.178   2.3349   90.071   2.3131 2.106941 3.286664 
1 1 1   -8    9    2 o  104.883   1.5770  110.048   3.3004  111.922   4.8530  108.436   4.5018  105.708   2.2955  104.058   2.1631 1.650185 3.154069 
1 1 1   -8    9    3 o   78.067   1.7736   61.135   2.7664   58.499   3.9377   63.705   3.8873   76.399   2.5770   79.735   2.4376 -3.335968 3.547265 
1 1 1   -8    9    4 o   82.565   1.7121   68.329   2.8271   67.336   3.9917   69.328   4.0045   81.962   2.4351   83.168   2.4075 -1.205925 3.424270 
1 1 1   -8    9    5 o   48.623   2.4421   23.721   2.3711   21.923   3.2820   25.685   3.4292   46.694   3.5144   50.551   3.3919 -3.856930 4.884208 
1 1 1   -8    9    6 o  152.118   1.8431  232.167   5.6012  229.392   8.0854  234.727   7.7669  151.232   2.6732  153.003   2.5382 -1.770844 3.686187 
1 1 1   -8    9    7 o   22.311   4.4317   4.7615   2.3597   0.8545   3.3004   8.8478   3.3753   15.735   6.4885   28.886   6.0383 -13.15048 8.863497 
1 1 1   -8    9    8 o   99.177   1.7177   99.038   3.3993   94.537   4.9003  103.213   4.7195   96.982   2.5264  101.373   2.3278 -4.391541 3.435331 
1 1 1   -8    9    9 o   62.237   2.0697   38.772   2.5624   36.579   3.4164   41.593   3.8741   60.255   2.8349   64.220   3.0163 -3.965321 4.139433 
1 1 1   -8    9   10 o   32.881   3.8008   11.488   2.3702   9.9626   3.6409   12.609   3.1225   30.553   6.1744   35.209   4.4342 -4.656197 7.601631 
1 1 1   -8    9   11 o   46.570   2.7686   22.074   2.5770   22.506   3.6046   21.622   3.6856   47.053   3.8303   46.087   3.9986 0.9668159 5.537149 
1 1 1   -8    9   12 o   52.259   2.4488   27.713   2.5530   28.524   3.5214   26.813   3.7067   53.094   3.3162   51.423   3.6041 1.671181 4.897629 
1 1 1   -8    9   13 o   75.038   1.8131   56.996   2.7183   58.354   3.7896   55.557   3.9013   75.982   2.4937   74.094   2.6327 1.888603 3.626242 
1 1 1   -8    9   14 o   16.057   4.4963   2.0669   2.1894   3.0639   2.9996   0.9302   3.2028   17.367   6.4631   14.747   6.2527 2.620494 8.992633 
1 1 1   -8   10    1 o   23.367   4.5525   5.7104   2.1943   5.7268   3.0438   5.6927   3.1663   23.382   6.3469   23.352   6.5284 0.3090096E-01 9.105078 
1 1 1   -8   10    2 o   86.537   1.6694   75.139   2.8846   70.644   4.0963   79.560   4.0627   83.960   2.4394   89.113   2.2795 -5.152519 3.338741 
1 1 1   -8   10    3 o   40.232   2.7445   17.073   2.0944   13.132   3.2887   19.763   2.7166   36.090   4.5563   44.374   3.0610 -8.283791 5.489021 
1 1 1   -8   10    4 o   87.198   1.6430   76.708   2.8447   70.773   4.1760   81.847   3.8858   84.016   2.4852   90.380   2.1497 -6.364166 3.285963 
1 1 1   -8   10    5 o   45.048   2.5786   20.409   2.3217   20.258   3.2194   20.573   3.3513   44.879   3.5868   45.218   3.7057 -0.3390999 5.157240 
1 1 1   -8   10    6 f  126.480   1.6992  160.278   4.2957  164.221   6.2094  156.659   5.9491  127.967   2.4261  124.993   2.3798 2.974098 3.398454 
1 1 1   -8   10    7 o   82.633   1.7417   68.578   2.8785   68.520   4.0652   68.636   4.0763   82.599   2.4608   82.668   2.4655 -0.6932831E-01 3.483422 
1 1 1   -8   10    8 o   45.982   2.5623   21.363   2.3531   21.611   3.2545   21.091   3.4063   46.275   3.5165   45.689   3.7277 0.5858727 5.124630 
1 1 1   -8   10    9 o   35.947   3.8838   13.577   2.6729   16.480   3.7839   10.686   3.7762   40.216   4.7045   31.678   6.1808 8.537958 7.767561 
1 1 1   -8   10   10 o   31.931   4.4020   10.947   2.7196   9.6761   4.1190   11.929   3.6210   29.809   7.0174   34.053   5.3167 -4.244295 8.804056 
1 1 1   -8   10   11 o   23.649   4.8920   5.6346   2.6132   9.0483   3.8892   2.8250   3.5283   28.765   6.8492   18.532   6.9868 10.23293 9.783954 
1 1 1   -8   10   12 o   38.847   3.3064   15.533   2.5647   15.646   3.7397   15.432   3.5240   38.950   4.8006   38.743   4.5480 0.2073898 6.612863 
1 1 1   -8   10   13 o   30.813   3.9535   10.752   2.2762   13.209   3.0014   7.4260   3.4921   35.817   4.1898   25.809   6.7056 10.00842 7.906952 
1 1 1   -8   11    1 o   56.781   2.0454   32.477   2.3136   34.791   3.2166   29.996   3.3301   58.896   2.7308   54.667   3.0459 4.229042 4.090782 
1 1 1   -8   11    2 o   67.574   1.8464   46.136   2.4747   51.842   3.4530   40.110   3.5486   71.917   2.4007   63.230   2.8061 8.686363 3.692884 
1 1 1   -8   11    3 o   99.943   1.6223  100.179   3.2406   96.871   4.6106  103.409   4.5556   98.307   2.3450  101.580   2.2424 -3.273590 3.244597 
1 1 1   -8   11    4 f   61.006   2.0061   37.330   2.4469   36.303   3.4086   38.423   3.5147   60.141   2.8339   61.871   2.8403 -1.730553 4.012276 
1 1 1   -8   11    5 o   56.555   2.1121   32.135   2.3771   28.102   3.3216   36.369   3.4033   52.903   3.1394   60.207   2.8263 -7.304276 4.224190 
1 1 1   -8   11    6 o   17.142   4.5724   1.4722   2.3480  -1.2441   3.2917   4.2859   3.3502   13.457   6.0010   20.827   6.9004 -7.369548 9.144837 
1 1 1   -8   11    7 o   72.669   1.7199   52.917   2.4933   55.086   3.6869   51.089   3.3845   74.029   2.4902   71.309   2.3731 2.719551 3.439869 
1 1 1   -8   11    8 o   24.658   4.0910   6.4748   1.9535   6.6082   3.0999   6.3870   2.5160   24.802   6.2479   24.513   5.2828 0.2891235 8.181935 
1 1 1   -8   11    9 o   59.881   2.4728   35.959   2.9457   38.511   4.4520   33.971   3.9286   61.741   3.6054   58.022   3.3854 3.718784 4.945663 
1 1 1   -8   11   10 o   33.646   4.1046   11.761   2.6973   10.549   3.6539   13.212   3.9983   31.467   6.0208   35.825   5.5803 -4.357872 8.209140 
1 1 1   -8   11   11 o   50.561   2.6731   26.274   2.6600   27.808   3.5298   24.259   4.0465   52.374   3.3698   48.747   4.1506 3.627644 5.346255 
1 1 1   -8   11   12 o   54.310   2.5936   30.106   2.8058   31.909   3.8819   28.134   4.0601   56.068   3.4618   52.552   3.8629 3.516136 5.187120 
1 1 1   -8   11   13 o   24.011   4.4406   6.3897   2.1488   5.9012   3.3053   6.7473   2.8280   23.164   6.7339   24.857   5.7907 -1.692623 8.881297 
1 1 1   -8   12    1 o   58.520   1.9955   34.502   2.3257   37.455   3.2522   31.411   3.3272   61.105   2.6612   55.935   2.9741 5.169300 3.990905 
1 1 1   -8   12    2 o   78.981   1.6597   62.588   2.6193   64.238   3.6596   60.856   3.7505   80.054   2.2857   77.908   2.4070 2.145920 3.319370 
1 1 1   -8   12    3 o   46.386   2.4866   22.381   2.2216   27.876   3.0512   16.180   3.2411   52.697   2.8950   40.075   4.0437 12.62256 4.973233 
1 1 1   -8   12    4 o   44.930   2.4899   20.302   2.2360   19.612   3.1766   20.980   3.1480   44.167   3.5961   45.692   3.4448 -1.524662 4.979793 
1 1 1   -8   12    5 o   81.778   1.6696   67.108   2.7293   69.682   3.8637   64.543   3.8558   83.349   2.3178   80.207   2.4037 3.141663 3.339138 
1 1 1   -8   12    6 o   35.083   3.6248   13.023   2.3504   8.2022   3.2666   18.198   3.3843   27.752   6.0531   42.415   3.9896 -14.66281 7.249625 
1 1 1   -8   12    7 o  112.095   1.7345  126.309   3.8849  129.057   5.4179  123.401   5.5737  113.364   2.3896  110.827   2.5146 2.536812 3.468928 
1 1 1   -8   12    8 f   69.846   2.1240   49.260   2.9626   47.180   4.2441   51.236   4.1374   68.387   3.1030   71.305   2.9012 -2.917664 4.248024 
1 1 1   -8   12    9 o   36.930   4.1958   15.556   2.7855   9.1012   4.2387   20.463   3.6955   28.952   7.3135   44.908   4.1146 -15.95558 8.391503 
1 1 1   -8   12   10 o   30.632   4.1251   10.066   2.4488   11.971   3.3847   7.9730   3.5473   34.161   4.9540   27.102   6.5973 7.059792 8.250197 
1 1 1   -8   12   11 o   19.571   4.8214   3.6206   2.3711   4.8224   3.2650   2.2794   3.4492   21.469   6.7963   17.673   6.8406 3.796152 9.642756 
1 1 1   -8   12   12 o   28.913   4.5373   9.1949   2.6345   11.810   3.6633   6.3934   3.7914   33.663   5.4411   24.162   7.2624 9.501223 9.074585 
1 1 1   -8   12   13 o   16.014   4.4435   1.6820   2.0727   2.5448   3.1595   1.0301   2.7463   17.450   6.6019   14.577   5.9493 2.873075 8.886971 
1 1 1   -8   13    1 o  103.990   1.5688  108.374   3.2624  106.558   4.6075  110.201   4.6200  103.115   2.2342  104.866   2.2028 -1.750763 3.137518 
1 1 1   -8   13    2 f   69.126   1.7515   47.815   2.4190   45.127   3.3425   50.771   3.5052   67.089   2.4911   71.162   2.4628 -4.073708 3.503000 
1 1 1   -8   13    3 o   78.968   1.6494   62.404   2.6004   57.397   3.6066   67.825   3.7528   75.671   2.3831   82.266   2.2809 -6.595375 3.298752 
1 1 1   -8   13    4 o   73.259   1.6917   53.953   2.4733   56.788   3.4534   50.967   3.5439   75.249   2.2947   71.270   2.4863 3.978973 3.383329 
1 1 1   -8   13    5 o  116.809   1.6658  136.962   3.8916  136.463   5.5182  137.456   5.4889  116.595   2.3664  117.022   2.3452 -0.4270554 3.331660 
1 1 1   -8   13    6 o   23.080   4.2928   5.8167   2.0287   4.4273   3.1358   6.8169   2.6606   20.821   6.6675   25.339   5.4090 -4.518148 8.585657 
1 1 1   -8   13    7 o   29.040   3.9696   8.7800   2.2562   7.4335   3.0942   10.309   3.2969   26.349   6.0036   31.731   5.1950 -5.382500 7.939161 
1 1 1   -8   13    8 o   30.100   4.3936   9.7060   2.6040   6.6567   3.7010   12.695   3.6644   24.951   7.0849   35.249   5.1978 -10.29781 8.787117 
1 1 1   -8   13    9 o   73.110   2.0238   53.901   2.9589   54.800   4.1817   53.000   4.1873   73.727   2.8360   72.494   2.8880 1.232292 4.047641 
1 1 1   -8   13   10 o   28.465   4.2404   8.9814   2.4008   12.465   3.3123   5.1254   3.4847   34.853   4.7518   22.077   7.0246 12.77627 8.480817 
1 1 1   -8   13   11 o   34.093   3.4714   11.984   2.3595   12.316   3.2405   11.611   3.4423   34.640   4.6773   33.547   5.1307 1.093433 6.942708 
1 1 1   -8   13   12 o   40.435   3.0643   16.819   2.4735   18.151   3.6230   15.657   3.3853   41.933   4.3200   38.937   4.3471 2.995697 6.128626 
1 1 1   -8   13   13 o   22.653   4.2544   5.8866   1.9522   5.5097   3.0089   6.1607   2.5655   21.909   6.4430   23.397   5.5576 -1.487770 8.508756 
1 1 1   -8   14    1 o   69.040   1.8132   47.749   2.5004   49.000   3.6478   46.640   3.4340   69.888   2.6097   68.192   2.5179 1.696541 3.626383 
1 1 1   -8   14    2 o   35.695   2.9560   12.840   2.1077   11.979   2.9314   13.761   3.0327   34.452   4.2544   36.938   4.1052 -2.485603 5.912059 
1 1 1   -8   14    3 o   29.039   3.7988   9.1698   2.0949   12.386   2.8929   5.6229   3.0378   35.011   4.1314   23.066   6.3762 11.94507 7.597624 
1 1 1   -8   14    4 o   44.112   2.4059   19.608   2.1205   19.505   2.9313   19.720   3.0712   43.999   3.3312   44.226   3.4722 -0.2270470 4.811747 
1 1 1   -8   14    5 o   47.515   2.5543   22.831   2.4236   24.438   3.4471   21.261   3.4083   49.183   3.5044   45.847   3.7170 3.336807 5.108512 
1 1 1   -8   14    6 o   16.679   4.6207   1.7430   2.2611   2.4190   3.1593   1.0331   3.2376   17.568   6.6139   15.790   6.4544 1.777807 9.241345 
1 1 1   -8   14    7 o  171.092   2.1202  295.188   7.2489  292.864   10.445  297.347   10.068  170.411   3.0647  171.773   2.9306 -1.361191 4.240442 
1 1 1   -8   14    8 o   46.972   3.1791   22.414   2.9836   23.865   4.2884   21.052   4.1537   48.456   4.4250   45.487   4.5657 2.968746 6.358214 
1 1 1   -8   14    9 o   61.555   2.3232   38.569   2.8264   40.501   3.7797   36.117   4.2570   63.372   2.9821   59.737   3.5631 3.635509 4.646408 
1 1 1   -8   14   10 o   47.298   2.7513   22.598   2.5870   21.183   3.4387   24.445   3.9270   45.632   3.7679   48.964   4.0100 -3.332539 5.502505 
1 1 1   -8   14   11 o   18.792   4.5063   2.8813   2.2540   0.0018   3.1407   5.9395   3.2366   14.211   6.1138   23.374   6.6219 -9.162107 9.012611 
1 1 1   -8   14   12 o   65.899   2.0756   44.106   2.7224   43.422   4.0352   44.678   3.6883   65.381   3.0860   66.418   2.7766 -1.037056 4.151241 
1 1 1   -8   15    1 o   82.970   1.6519   69.294   2.7328   65.377   3.9465   72.903   3.7879   80.696   2.4453   85.244   2.2218 -4.547722 3.303891 
1 1 1   -8   15    2 o   40.017   2.6502   16.171   2.1131   14.382   2.9518   18.052   3.0263   37.730   3.9117   42.305   3.5767 -4.575165 5.300419 
1 1 1   -8   15    3 o   38.892   2.4226   16.068   1.7591   12.652   2.8838   18.093   2.2200   35.355   4.0784   42.429   2.6160 -7.074615 4.845272 
1 1 1   -8   15    4 o   33.098   8.2921   11.050   6.4506   10.604   7.6760   12.121   11.900   31.492   10.445   34.705   12.882 -3.212912 16.58412 
1 1 1   -8   15    5 o   54.207   2.3430   29.744   2.5281   31.239   3.4690   28.052   3.6919   55.691   3.1145   52.724   3.5011 2.967323 4.685970 
1 1 1   -8   15    6 o   40.029   2.9248   16.297   2.3386   15.482   3.3233   17.097   3.2915   39.017   4.2588   41.040   4.0100 -2.022972 5.849598 
1 1 1   -8   15    7 o  135.485   1.9430  184.259   5.2440  189.011   7.8127  180.362   7.0745  137.041   2.8505  133.929   2.6411 3.111725 3.885978 
1 1 1   -8   15    8 o   76.344   1.7791   59.545   2.6541   53.955   4.1078   63.551   3.4774   73.162   2.8073   79.526   2.1863 -6.363876 3.558247 
1 1 1   -8   15    9 o   94.442   1.7944   89.992   3.3782   81.217   4.7554   98.932   4.8000   89.756   2.6491   99.128   2.4211 -9.372368 3.588762 
1 1 1   -8   15   10 o   37.414   3.1538   14.284   2.3589   13.703   3.3003   14.892   3.3729   36.628   4.5051   38.201   4.4147 -1.572533 6.307588 
1 1 1   -8   15   11 o   39.664   3.2150   17.017   2.4163   20.949   3.2325   12.037   3.6374   45.346   3.5643   33.983   5.3518 11.36330 6.430080 
1 1 1   -8   15   12 o   72.405   1.9531   53.097   2.8139   52.437   4.1808   53.643   3.8045   71.948   2.9054   72.861   2.6108 -0.9126663 3.906125 
1 1 1   -8   16    1 o   96.699   1.6225   93.632   3.1274   97.204   4.6489   90.679   4.2268   98.366   2.3631   95.032   2.2239 3.333763 3.244958 
1 1 1   -8   16    2 o   80.062   1.5982   64.395   2.5573   61.467   3.6103   67.344   3.6229   78.227   2.3076   81.896   2.2119 -3.669182 3.196483 
1 1 1   -8   16    3 o   82.084   1.6021   67.650   2.6300   67.030   3.7212   68.268   3.7175   81.706   2.2772   82.461   2.2541 -0.7547302 3.204160 
1 1 1   -8   16    4 o   77.386   1.7684   60.176   2.7364   61.695   3.8750   58.665   3.8648   78.364   2.4724   76.408   2.5291 1.956894 3.536825 
1 1 1   -8   16    5 o   28.149   4.1980   8.7635   2.3569   12.353   3.2408   4.7332   3.4340   34.796   4.6569   21.503   6.9862 13.29272 8.396067 
1 1 1   -8   16    6 o   80.315   2.0758   64.939   3.3337   65.874   4.7733   64.049   4.6579   80.876   2.9510   79.754   2.9202 1.121780 4.151627 
1 1 1   -8   16    7 o   66.423   2.1035   45.352   2.6005   42.019   4.5204   47.001   3.1793   64.458   3.5065   68.387   2.3245 -3.929199 4.206950 
1 1 1   -8   16    8 o   80.727   1.9269   65.521   3.1065   67.794   4.5426   63.524   4.2578   82.030   2.7688   79.424   2.6804 2.606400 3.853722 
1 1 1   -8   16    9 o   22.726   4.7699   5.5614   2.4134   3.6222   3.5526   7.2232   3.2887   19.703   7.0704   25.750   6.4045 -6.046909 9.539857 
1 1 1   -8   16   10 o   55.609   2.3101   31.637   2.5449   27.181   3.6455   35.874   3.5542   51.691   3.5263   59.528   2.9853 -7.836700 4.620256 
1 1 1   -8   16   11 o   29.440   3.4168   9.1619   1.8974   9.0317   3.0813   9.2414   2.4080   28.891   5.5298   29.990   4.0148 -1.098730 6.833543 
1 1 1   -8   16   12 o   17.338   4.5324   2.8804   2.0769   3.6002   3.1493   2.3264   2.7630   18.547   6.6568   16.130   6.1527 2.417124 9.064703 
1 1 1   -8   17    1 o   33.598   3.0641   11.554   2.0204   8.9509   2.8350   14.240   2.8802   29.666   4.7781   37.530   3.8372 -7.863966 6.128188 
1 1 1   -8   17    2 o  129.532   1.6644  168.496   4.3095  168.645   6.1985  168.356   5.9958  129.579   2.3918  129.486   2.3152 0.9324646E-01 3.328807 
1 1 1   -8   17    3 o   91.953   1.6423   84.930   3.0199   83.627   4.2352   86.278   4.3072   91.235   2.3210   92.670   2.3240 -1.434258 3.284507 
1 1 1   -8   17    4 o   34.666   3.3149   12.071   2.2780   10.200   3.0264   14.516   3.4602   31.601   4.7884   37.731   4.5854 -6.129768 6.629861 
1 1 1   -8   17    5 o   22.137   4.6411   4.9302   2.2757   3.0930   3.0780   7.1454   3.3799   18.486   6.5864   25.789   6.5405 -7.303082 9.282203 
1 1 1   -8   17    6 o   70.174   2.0845   49.655   2.9190   48.875   4.2548   50.349   4.0120   69.634   3.0551   70.715   2.8367 -1.080269 4.169017 
1 1 1   -8   17    7 o   37.675   3.4781   14.770   2.5719   12.138   3.7532   17.100   3.5315   34.356   5.4622   40.993   4.3074 -6.636555 6.956263 
1 1 1   -8   17    8 o   29.787   4.2509   9.4884   2.4410   10.781   3.5866   8.3732   3.3317   31.751   5.8687   27.823   6.1512 3.928068 8.501717 
1 1 1   -8   17    9 o   67.231   2.0629   45.581   2.7662   45.924   4.0722   45.288   3.7693   67.445   3.0189   67.018   2.8121 0.4266739 4.125783 
1 1 1   -8   17   10 o   21.626   4.7428   4.9857   2.3181   3.6105   3.4030   6.1764   3.1665   19.466   6.9264   23.787   6.4810 -4.321108 9.485693 
1 1 1   -8   17   11 o   38.241   3.2355   14.777   2.4462   12.321   3.2121   18.167   3.7745   34.521   4.6524   41.962   4.4975 -7.441563 6.470919 
1 1 1   -8   18    1 o   81.390   1.7762   64.656   2.4579   70.432   5.1516   62.953   2.7967   83.553   3.0828   79.228   1.7650 4.324905 3.552339 
1 1 1   -8   18    2 o   33.611   3.0090   11.468   2.0069   11.635   3.0422   11.339   2.6705   33.795   4.5010   33.426   3.9946 0.3683090 6.017938 
1 1 1   -8   18    3 o   87.115   1.6287   76.214   2.8353   71.897   3.9685   80.714   4.0522   84.589   2.3457   89.641   2.2602 -5.052002 3.257475 
1 1 1   -8   18    4 o   70.656   1.8398   50.185   2.5874   50.115   3.4920   50.270   3.8530   70.620   2.4724   70.693   2.7251 -0.7270813E-01 3.679538 
1 1 1   -8   18    5 o   62.720   2.2600   39.429   2.8228   37.077   3.7847   42.377   4.2378   60.638   3.1208   64.801   3.2698 -4.163498 4.520068 
1 1 1   -8   18    6 o   62.933   2.1436   39.798   2.6924   37.185   3.6699   42.843   3.9623   60.708   3.0226   65.159   3.0405 -4.451061 4.287251 
1 1 1   -8   18    7 o   43.613   2.8242   19.328   2.4593   20.961   3.5597   17.836   3.4017   45.386   3.9215   41.840   4.0652 3.546909 5.648361 
1 1 1   -8   18    8 o   65.044   2.3266   42.639   3.0178   47.374   4.4353   38.558   4.1179   68.401   3.2421   61.687   3.3377 6.714100 4.653159 
1 1 1   -8   18    9 o   37.294   3.5654   14.472   2.6394   13.521   3.8930   15.281   3.5906   36.063   5.3975   38.526   4.6600 -2.462654 7.130841 
1 1 1   -8   18   10 o   87.088   1.8852   76.179   3.2611   81.660   4.9697   72.035   4.3216   89.777   2.7678   84.400   2.5602 5.377625 3.770323 
1 1 1   -8   18   11 o   37.782   3.2224   14.431   2.3946   11.605   3.1042   18.585   3.7630   33.320   4.6582   42.245   4.4538 -8.925343 6.444762 
1 1 1   -8   19    1 o   16.114   4.4498   1.5783   1.7856   2.3548   3.8082   1.3595   2.0216   18.454   7.1785   13.774   5.2604 4.680487 8.899573 
1 1 1   -8   19    2 o   44.545   2.6200   19.642   2.0336   20.914   4.0850   19.222   2.3448   45.370   4.5019   43.719   2.6817 1.650822 5.240100 
1 1 1   -8   19    3 o   40.904   2.6037   16.888   2.1274   16.396   2.9222   17.443   3.1033   40.279   3.6274   41.530   3.7361 -1.251801 5.207402 
1 1 1   -8   19    4 o   24.949   4.6241   6.8455   2.4908   9.6439   3.3694   3.4736   3.6986   30.117   5.8008   19.782   7.2027 10.33494 9.248143 
1 1 1   -8   19    5 o   13.932   4.1718   0.3402   1.9423  -0.1342   3.2976   0.5923   2.4035   14.493   6.2500   13.370   5.5274 1.122730 8.343532 
1 1 1   -8   19    6 o   89.881   1.8057   81.239   3.2432   77.800   4.4808   85.023   4.7004   87.887   2.5492   91.874   2.5580 -3.987152 3.611344 
1 1 1   -8   19    7 o   92.015   1.7991   85.541   3.2949   82.972   4.8623   87.722   4.4805   90.695   2.6806   93.335   2.4002 -2.639786 3.598112 
1 1 1   -8   19    8 o   34.176   3.6746   11.945   2.4004   8.9619   3.1695   15.958   3.6759   28.923   5.6816   39.428   4.6615 -10.50525 7.349178 
1 1 1   -8   19    9 o   38.443   3.3683   15.276   2.5875   16.153   3.6993   14.436   3.6206   39.546   4.6772   37.340   4.8482 2.205887 6.736526 
1 1 1   -8   19   10 o   41.460   3.1512   17.621   2.6048   19.591   3.8428   15.947   3.5430   43.605   4.4064   39.315   4.5059 4.290131 6.302320 
1 1 1   -8   20    1 o   17.872   4.6415   2.4248   1.8029   3.6248   4.1460   2.1450   2.0021   20.506   7.6049   15.238   5.3235 5.267858 9.282973 
1 1 1   -8   20    2 o   59.565   2.3662   36.015   2.2016   35.648   5.0535   36.101   2.4459   59.170   4.2703   59.960   2.0396 -0.7903137 4.732401 
1 1 1   -8   20    3 o   81.596   1.9780   64.342   2.7525   72.464   5.7853   61.965   3.1294   84.630   3.4180   78.562   1.9917 6.068390 3.955931 
1 1 1   -8   20    4 o   71.802   2.4653   50.040   3.2826   57.776   6.0537   46.818   3.9069   75.442   4.0121   68.161   2.8659 7.280861 4.930591 
1 1 1   -8   20    5 o   41.356   3.2422   17.526   2.6758   16.109   3.7628   18.975   3.8057   39.628   4.7476   43.083   4.4168 -3.454655 6.484428 
1 1 1   -8   20    6 o   70.458   2.0044   50.152   2.8170   50.524   3.8537   49.724   4.1280   70.765   2.7229   70.151   2.9422 0.6140976 4.008862 
1 1 1   -8   20    7 o   52.447   2.3475   27.876   2.4584   29.374   3.4520   26.335   3.5018   53.900   3.2023   50.994   3.4336 2.906445 4.695092 
1 1 1   -8   20    8 o   25.430   4.5709   6.8702   2.3320   5.4741   3.0797   8.7466   3.5704   22.523   6.4848   28.338   6.4437 -5.814796 9.141839 
1 1 1   -8   20    9 o   19.638   4.5884   3.9524   2.2366   5.6944   2.9569   1.6232   3.4192   22.739   6.2929   16.537   6.6793 6.201780 9.176839 
1 1 1   -8   20   10 o   42.957   3.0759   19.499   2.5568   18.388   4.0987   20.207   3.2714   41.685   4.9162   44.229   3.6982 -2.544044 6.151871 
1 1 1   -8   21    1 o   81.056   2.0155   66.872   2.7760   64.950   5.6593   67.480   3.1856   80.115   3.5320   81.998   1.9425 -1.883881 4.030907 
1 1 1   -8   21    2 o   82.060   2.0209   68.216   2.8507   67.226   5.7357   68.541   3.2852   81.493   3.5191   82.628   1.9880 -1.134583 4.041812 
1 1 1   -8   21    3 o   17.570   4.7120   2.2257   2.5205  -6.4600   5.6658   4.3687   2.8143   14.743   7.0241   20.397   6.2827 -5.653743 9.423947 
1 1 1   -8   21    4 f   53.108   3.0696   27.802   2.5035   30.455   6.0068   27.244   2.7541   54.231   5.5382   51.985   2.6489 2.245861 6.139104 
1 1 1   -8   21    5 o   44.604   3.3763   19.573   2.4542   22.006   5.4757   18.961   2.7455   45.927   5.9613   43.280   3.1717 2.646988 6.752528 
1 1 1   -8   21    6 o   23.880   5.2573   3.4280   3.1559   12.072   5.3962  -1.0652   3.8906   32.949   8.2092   14.811   6.5699 18.13768 10.51452 
1 1 1   -8   21    7 o   24.568   4.6943   6.6454   2.3763   5.6494   3.5490   7.4549   3.1994   22.947   7.0527   26.188   6.1973 -3.241274 9.388663 
1 1 1   -8   21    8 o   26.117   4.7201   7.6149   2.4762   7.7669   3.4885   7.4605   3.5154   26.392   6.6156   25.842   6.7344 0.5503407 9.440301 
1 1 1   -8   21    9 o   39.073   3.4522   16.387   2.5951   12.583   3.9007   19.408   3.4759   34.628   5.6322   43.518   3.9937 -8.889565 6.904460 
1 1 1   -8   22    1 o   88.627   2.1470   77.120   3.1205   83.413   6.8632   75.479   3.5036   90.580   3.7885   86.674   2.0212 3.906242 4.293903 
1 1 1   -8   22    2 o   54.606   2.7090   31.476   2.5989   27.848   4.9049   32.892   3.0644   52.100   4.7072   57.112   2.6828 -5.011826 5.418029 
1 1 1   -8   22    3 o   39.650   4.1511   16.048   2.6147   17.577   5.7148   15.643   2.9406   40.082   7.4076   39.219   3.7489 0.8633194 8.302193 
1 1 1   -8   22    4 o   58.892   2.8480   34.976   2.5482   35.833   6.1022   34.795   2.8044   58.983   5.1728   58.800   2.3846 0.1831245 5.696013 
1 1 1   -8   22    5 o   37.691   4.2516   15.213   2.4026   14.752   5.5114   15.322   2.6696   36.509   7.7790   38.872   3.4338 -2.362602 8.503156 
1 1 1   -8   22    6 o   22.006   5.0791   2.4649   2.2692   10.311   5.2982   0.7023   2.5111   30.297   8.4365   13.715   5.6582 16.58280 10.15827 
1 1 1   -8   22    7 o   36.421   4.5343   16.208   2.2357   11.851   5.5782   17.042   2.4402   31.873   8.5655   40.969   2.9782 -9.095657 9.068522 
1 1 1   -8   22    8 o   46.853   3.3386   20.634   2.8160   27.694   5.6126   18.259   3.2554   51.457   5.4537   42.249   3.8526 9.207836 6.677252 
1 1 1   -8   23    1 o   40.201   4.2695   18.741   2.5431   14.293   5.5389   19.929   2.8626   36.004   7.9071   44.398   3.2238 -8.394409 8.539007 
1 1 1   -8   23    2 o   40.014   4.4052   18.504   2.6529   14.306   5.7084   19.661   2.9960   35.955   8.1283   44.073   3.3989 -8.118095 8.810333 
1 1 1   -8   23    3 o   59.708   2.9758   37.389   2.8197   34.698   6.2190   38.085   3.1636   57.940   5.3668   61.476   2.5730 -3.536037 5.951689 
1 1 1   -8   23    4 o   45.885   3.4884   23.606   2.6642   18.229   5.2025   25.517   3.1018   41.586   6.2551   50.184   3.0904 -8.597553 6.976864 
1 1 1   -8   23    5 o   58.512   2.3433   36.426   2.4320   30.845   4.4664   38.779   2.8995   54.966   4.0629   62.058   2.3361 -7.092106 4.686611 
1 1 1   -8   23    6 o   70.104   2.5738   52.977   2.7644   45.980   6.2601   54.672   3.0811   66.547   4.7035   73.662   2.0914 -7.115181 5.147509 
1 1 1   -8   23    7 o   76.721   2.3492   58.361   2.9062   62.501   6.5154   57.332   3.2471   77.997   4.1767   75.444   2.1520 2.552475 4.698487 
1 1 1   -8   23    8 o   23.747   5.0829   4.6644   2.3144   12.166   5.1463   2.7625   2.5913   30.958   8.1856   16.535   6.0280 14.42238 10.16573 
1 1 1   -8   24    1 o  108.691   2.1389  118.126   4.1467  122.628   7.9829  116.462   4.8527  109.814   3.6348  107.568   2.2556 2.245583 4.277777 
1 1 1   -8   24    2 o   30.245   4.4429   12.580   2.4946   3.4840   4.8145   15.919   2.9167   20.924   8.0854   39.566   3.6858 -18.64209 8.885822 
1 1 1   -8   24    3 o   46.096   2.7751   22.018   2.4514   20.343   4.0061   23.021   3.0995   44.533   4.4979   47.660   3.2516 -3.127106 5.550170 
1 1 1   -8   24    4 o   77.692   2.0702   63.589   2.9298   55.140   5.1855   67.551   3.5508   73.510   3.5271   81.874   2.1685 -8.363937 4.140339 
1 1 1   -8   24    5 o   50.084   3.0704   28.084   2.5867   21.555   4.9682   30.512   3.0298   45.284   5.4855   54.884   2.7601 -9.599861 6.140816 
1 1 1   -8   24    6 o   21.641   5.0573   5.1746   2.4697   1.8576   5.3567   6.0700   2.7831   19.719   8.2079   23.563   5.9106 -3.844118 10.11460 
1 1 1   -8   24    7 o   67.638   2.4763   45.975   2.5470   49.893   6.1496   45.164   2.7982   68.525   4.4871   66.750   2.0961 1.774841 4.952547 
1 1 1   -8   25    1 o  103.476   1.9769  108.879   3.8259  107.482   6.6998  109.554   4.6606  102.733   3.2608  104.218   2.2360 -1.485779 3.953795 
1 1 1   -8   25    2 o   35.751   3.6484   14.543   2.3072   10.389   3.7744   17.022   2.9153   30.690   6.3629   40.811   3.5717 -10.12099 7.296850 
1 1 1   -8   25    3 o   27.931   4.1114   7.5776   2.2693   13.621   3.7719   4.1490   2.8410   36.082   5.2268   19.779   6.3477 16.30303 8.222721 
1 1 1   -8   25    4 o   20.193   4.8022   4.2190   2.2332   3.8732   3.8316   4.3969   2.7483   20.154   7.3318   20.231   6.2039 -0.7697868E-01 9.604346 
1 1 1   -8   25    5 o   20.282   4.8470   4.1271   2.2495   4.6871   3.8450   3.8357   2.7737   21.370   7.3858   19.194   6.2788 2.175827 9.693985 
1 1 1   -8   25    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   26    1 o   22.196   8.9225   0.0000   0.0000  ?   ?    3.5909   6.0603  ?   ?    22.196   8.9225      ?      ? 
1 1 1   -8   26    2 o   53.291   2.4522   29.689   2.4584   26.488   4.1333   31.442   3.0582   50.829   4.0659   55.754   2.7426 -4.925045 4.904427 
1 1 1   -8   26    3 o   34.102   4.3021   13.277   2.5470   10.823   4.6491   14.329   3.0445   30.868   7.5767   37.335   4.0773 -6.467106 8.604106 
1 1 1   -8   26    4 o   39.804   3.0236   17.182   2.2284   15.066   3.8194   18.274   2.7439   37.480   5.0953   42.128   3.2566 -4.648514 6.047106 
1 1 1   -7    0    1 o   16.007   6.0844   3.0435   3.0261  -0.2775   4.4171   5.9808   4.1540   11.873   7.7745   20.142   9.3613 -0.000000 0.000000 
1 1 1   -7    0    2 o  147.906   2.6028  219.904   7.6436  214.755   11.370  224.151   10.325  146.293   3.8921  149.519   3.4568 -0.000000 0.000000 
1 1 1   -7    0    3 o  188.767   3.0145  356.897   11.359  375.498   16.416  339.809   15.734  193.489   4.2465  184.046   4.2796 -0.000000 0.000000 
1 1 1   -7    0    4 o  144.436   2.5468  209.026   7.3277  206.273   9.9785  212.248   10.796  143.417   3.4834  145.455   3.7164 0.000000 0.000000 
1 1 1   -7    0    5 o  125.972   2.4963  159.101   6.2750  164.843   9.0495  153.783   8.7087  128.163   3.5364  123.780   3.5241 -0.000000 0.000000 
1 1 1   -7    0    6 o   15.279   6.3467   1.3955   3.5618   5.6480   5.1898  -2.3910   4.8972   19.538   10.224   11.019   7.5235 -0.000000 0.000000 
1 1 1   -7    0    7 o  188.286   3.0306  356.020   11.397  353.869   16.253  358.100   15.986  187.717   4.3343  188.856   4.2371 -0.000000 0.000000 
1 1 1   -7    0    8 o   51.638   3.4620   27.440   3.4958   31.315   5.0727   23.934   4.8242   55.272   4.6524   48.004   5.1282 -0.000000 0.000000 
1 1 1   -7    0    9 o   22.531   6.8100   7.2450   3.2502   9.4001   4.6960   5.2632   4.5031   26.358   9.6748   18.703   9.5866 -0.000000 0.000000 
1 1 1   -7    0   10 o   24.045   6.7257   8.2353   3.5069   11.660   4.8669   4.5367   5.0576   30.420   9.1896   17.671   9.8230 0.000000 0.000000 
1 1 1   -7    0   11 o   12.826   5.8587   0.4258   3.3964   0.3186   4.8567   0.5284   4.7515   12.799   8.2899   12.853   8.2811 -0.000000 0.000000 
1 1 1   -7    0   12 o   70.918   3.0229   51.052   4.1929   50.274   5.4660   52.163   6.5359   70.362   3.9095   71.474   4.6116 0.000000 0.000000 
1 1 1   -7    0   13 o   27.781   6.3027   11.241   3.5905   15.118   4.6381   5.4421   5.6718   36.677   7.0625   18.885   10.441 0.000000 0.000000 
1 1 1   -7    0   14 o   31.648   5.6632   12.032   3.0848   12.628   4.5928   11.543   4.1639   32.301   8.2363   30.995   7.7749 0.000000 0.000000 
1 1 1   -7    0   15 o   11.456   5.2945   0.0940   2.8773   0.2575   4.1619  -0.0557   3.9822   11.714   7.6200   11.199   7.3528 0.000000 0.000000 
1 1 1   -7    1    1 o  106.233   1.5342  112.942   3.2588  109.468   4.5873  116.482   4.6304  104.583   2.1931  107.883   2.1460 -3.300095 3.068429 
1 1 1   -7    1    2 o  210.627   2.3732  444.703   9.9686  441.955   14.637  447.080   13.614  210.004   3.4850  211.251   3.2222 -1.246689 4.746319 
1 1 1   -7    1    3 o   85.604   1.6043   73.669   2.7198   70.864   4.1023   75.869   3.6330   84.138   2.4378   87.070   2.0862 -2.932678 3.208653 
1 1 1   -7    1    4 o  169.629   1.9857  288.191   6.7356  292.136   9.4933  284.192   9.5583  170.801   2.7790  168.457   2.8370 2.343338 3.971373 
1 1 1   -7    1    5 o  134.413   1.7800  180.807   4.7827  177.968   6.6402  183.867   6.8943  133.320   2.4903  135.507   2.5439 -2.187805 3.559946 
1 1 1   -7    1    6 o   53.231   2.2607   28.862   2.3250   30.398   2.9756   26.455   3.7254   55.095   2.7005   51.367   3.6263 3.727493 4.521322 
1 1 1   -7    1    7 f   74.634   1.9205   56.108   2.8508   52.070   4.1568   59.694   3.9172   72.075   2.8837   77.192   2.5373 -5.117073 3.841048 
1 1 1   -7    1    8 o   52.181   2.1714   27.229   2.2321   26.778   2.9044   27.879   3.4888   51.670   2.8105   52.692   3.3106 -1.021782 4.342700 
1 1 1   -7    1    9 o   49.551   2.4990   24.624   2.4729   25.880   3.6184   23.523   3.3875   50.731   3.5662   48.371   3.5016 2.360413 4.997924 
1 1 1   -7    1   10 o   43.498   2.9234   19.760   2.4557   24.216   3.3597   14.647   3.5984   49.014   3.4273   37.982   4.7369 11.03189 5.846758 
1 1 1   -7    1   11 o   17.013   4.7535   1.7849   2.3954   1.4842   3.3970   2.0823   3.3782   16.635   6.6829   17.390   6.7618 -0.7556267 9.507020 
1 1 1   -7    1   12 o   51.868   2.5083   27.096   2.5950   28.349   3.8428   26.045   3.5183   52.954   3.6284   50.781   3.4642 2.172768 5.016553 
1 1 1   -7    1   13 o   67.481   2.0359   46.109   2.7336   44.467   4.0328   47.505   3.7182   66.329   3.0400   68.632   2.7088 -2.303337 4.071749 
1 1 1   -7    1   14 o   40.554   2.7017   16.824   2.1808   17.320   2.9706   16.245   3.2116   41.248   3.6010   39.859   4.0286 1.388393 5.403408 
1 1 1   -7    1   15 o   27.846   3.6853   8.1251   1.9858   11.082   2.9750   5.7494   2.6668   32.757   4.5411   22.936   5.8055 9.821053 7.370555 
1 1 1   -7    2    1 o   87.809   1.5682   77.151   2.7503   82.748   3.9319   71.789   3.8486   90.929   2.1621   84.690   2.2722 6.238724 3.136443 
1 1 1   -7    2    2 o   99.671   1.5648   99.262   3.1150  102.405   4.5519   96.494   4.2720  101.151   2.2500   98.191   2.1753 2.959572 3.129654 
1 1 1   -7    2    3 o   42.981   2.8855   18.638   2.4458   22.548   3.4980   14.898   3.4211   47.430   3.6876   38.532   4.4392 8.897152 5.771061 
1 1 1   -7    2    4 o   59.390   2.0237   34.964   2.3365   33.849   2.9519   36.834   3.8230   58.145   2.5384   60.635   3.1524 -2.489944 4.047389 
1 1 1   -7    2    5 o  259.160   2.7978  673.798   14.501  673.239   20.461  674.362   20.555  259.053   3.9491  259.266   3.9642 -0.2127686 5.595521 
1 1 1   -7    2    6 o   51.174   2.4994   26.276   2.5492   26.523   3.4723   25.988   3.7544   51.441   3.3751   50.908   3.6875 0.5330658 4.998863 
1 1 1   -7    2    7 o   34.832   3.7410   12.786   2.4219   8.2858   3.4085   17.375   3.4420   28.083   6.2329   41.581   4.1389 -13.49836 7.481902 
1 1 1   -7    2    8 o   18.228   4.4494   2.5218   1.9646   4.8777   3.2961   1.2238   2.4466   21.920   6.8090   14.537   5.7296 7.382628 8.898878 
1 1 1   -7    2    9 f  131.952   1.7428  174.558   4.5989  171.786   6.4780  177.375   6.5301  130.894   2.4745  133.010   2.4547 -2.115265 3.485531 
1 1 1   -7    2   10 o   40.744   2.9229   16.844   2.3749   17.899   3.3132   15.729   3.4060   42.082   3.9365   39.405   4.3218 2.676643 5.845889 
1 1 1   -7    2   11 o   55.708   2.4012   31.311   2.6635   31.724   3.9687   30.972   3.5927   56.017   3.5424   55.399   3.2426 0.6185532 4.802435 
1 1 1   -7    2   12 o   60.792   2.1254   37.243   2.5839   36.694   3.6541   37.792   3.6544   60.340   3.0279   61.243   2.9835 -0.9029961 4.250817 
1 1 1   -7    2   13 o   26.468   4.5102   7.6159   2.3535   7.5361   3.5002   7.6817   3.1795   26.286   6.6497   26.650   6.0950 -0.3647327 9.020365 
1 1 1   -7    2   14 o   48.759   2.3692   24.154   2.3091   23.435   3.2858   24.856   3.2456   48.027   3.4208   49.492   3.2789 -1.465786 4.738477 
1 1 1   -7    2   15 o   23.344   4.2261   5.4853   2.0713   9.2379   3.2610   2.9475   2.6817   29.193   5.7911   17.495   6.1564 11.69765 8.452105 
1 1 1   -7    3    1 o  141.397   1.7289  200.207   4.8864  197.870   7.0039  202.423   6.8206  140.590   2.4909  142.204   2.3982 -1.614014 3.457721 
1 1 1   -7    3    2 o  127.055   1.6831  161.643   4.2752  166.445   6.0343  156.803   6.0578  128.953   2.3397  125.158   2.4200 3.794807 3.366159 
1 1 1   -7    3    3 o  145.197   1.8366  210.999   5.3320  214.047   7.6451  208.112   7.4401  146.217   2.6143  144.178   2.5802 2.039276 3.673137 
1 1 1   -7    3    4 o   28.848   3.8419   8.5028   2.0731   8.6253   3.5026   8.4367   2.5720   28.704   6.2742   28.992   4.4356 -0.2883205 7.683742 
1 1 1   -7    3    5 o  137.539   1.7729  189.405   4.8759  189.158   6.8243  189.663   6.9692  137.449   2.4825  137.629   2.5319 -0.1797333 3.545865 
1 1 1   -7    3    6 o  146.552   1.8422  215.148   5.3891  216.140   7.4043  214.031   7.8585  146.919   2.5199  146.186   2.6878 0.7323761 3.684329 
1 1 1   -7    3    7 o   74.821   1.7984   55.962   2.6881   52.708   3.7072   59.571   3.9035   72.531   2.5556   77.111   2.5311 -4.579453 3.596828 
1 1 1   -7    3    8 o   46.285   2.5537   21.580   2.3575   22.318   3.2522   20.763   3.4224   47.131   3.4502   45.439   3.7659 1.692104 5.107425 
1 1 1   -7    3    9 o   49.499   2.5013   24.594   2.4733   22.977   3.4320   26.342   3.5675   47.805   3.5896   51.194   3.4843 -3.388878 5.002587 
1 1 1   -7    3   10 o   86.045   1.7010   74.308   2.9263   72.888   4.0768   75.816   4.2029   85.199   2.3925   86.890   2.4185 -1.690826 3.401989 
1 1 1   -7    3   11 o   61.662   2.1247   38.335   2.6202   38.240   3.6978   38.430   3.7134   61.586   3.0021   61.738   3.0074 -0.1518860 4.249370 
1 1 1   -7    3   12 o   54.241   2.4781   29.742   2.6878   28.995   3.7881   30.500   3.8144   53.550   3.5370   54.933   3.4719 -1.382652 4.956212 
1 1 1   -7    3   13 o   54.971   2.1975   30.518   2.4105   27.779   3.3484   33.464   3.4730   52.396   3.1952   57.546   3.0176 -5.149223 4.394924 
1 1 1   -7    3   14 o   27.438   4.0740   8.1596   2.1681   9.3549   3.0590   6.9530   3.0733   29.613   5.3620   25.263   6.1351 4.349491 8.148034 
1 1 1   -7    3   15 o   36.572   2.8903   14.022   2.0618   11.822   3.1131   15.742   2.7518   33.837   4.6001   39.307   3.5004 -5.470440 5.780507 
1 1 1   -7    4    1 o   79.112   1.6759   62.705   2.6410   61.998   3.9033   63.301   3.5866   78.697   2.4799   79.527   2.2549 -0.8300705 3.351839 
1 1 1   -7    4    2 o  104.727   1.5864  109.679   3.3126  110.928   4.8916  108.622   4.5020  105.274   2.3233  104.180   2.1607 1.093613 3.172727 
1 1 1   -7    4    3 o  112.355   1.6282  126.343   3.6584  128.499   5.1986  124.228   5.1492  113.304   2.2941  111.405   2.3110 1.899597 3.256335 
1 1 1   -7    4    4 o   47.707   2.7129   22.825   2.5883   22.763   3.6391   22.889   3.6821   47.642   3.8192   47.772   3.8538 -0.1305771 5.425705 
1 1 1   -7    4    5 o   84.797   1.7936   72.292   3.0291   77.948   4.2199   66.280   4.3507   88.238   2.3912   81.355   2.6739 6.883461 3.587138 
1 1 1   -7    4    6 o  120.850   1.6752  146.254   4.0462  146.860   5.6270  145.605   5.8225  121.112   2.3230  120.587   2.4142 0.5246201 3.350385 
1 1 1   -7    4    7 o   49.438   2.4468   24.367   2.4091   21.522   3.2738   27.728   3.5579   46.307   3.5348   52.569   3.3840 -6.261639 4.893519 
1 1 1   -7    4    8 o   44.920   2.5650   20.160   2.2970   18.317   3.1150   22.357   3.4007   42.682   3.6491   47.158   3.6056 -4.476105 5.129953 
1 1 1   -7    4    9 o   48.326   2.6188   23.408   2.5222   22.609   3.4035   24.382   3.7564   47.422   3.5885   49.230   3.8152 -1.808128 5.237627 
1 1 1   -7    4   10 o   27.772   4.1309   8.3547   2.2813   11.644   3.1804   4.8684   3.2742   33.837   4.6996   21.707   6.7950 12.12997 8.261801 
1 1 1   -7    4   11 o   67.168   1.9880   45.454   2.6591   40.043   3.7063   51.193   3.8172   63.025   2.9403   71.311   2.6764 -8.285633 3.976018 
1 1 1   -7    4   12 o   46.561   2.6502   22.265   2.4083   16.647   3.3877   28.005   3.4244   40.465   4.1859   52.656   3.2517 -12.19049 5.300499 
1 1 1   -7    4   13 o   32.015   3.7365   10.905   2.2685   11.613   2.9542   9.8872   3.5414   33.704   4.3825   30.327   6.0531 3.377966 7.473037 
1 1 1   -7    4   14 o   54.240   2.2548   29.618   2.4271   35.200   3.5723   24.832   3.3077   58.993   3.0278   49.487   3.3420 9.505486 4.509600 
1 1 1   -7    4   15 o   65.420   1.8600   43.214   2.4300   43.881   3.5448   42.623   3.3377   65.880   2.6903   64.960   2.5691 0.9204025 3.719954 
1 1 1   -7    5    1 o   35.294   2.4151   12.602   1.6655   16.032   2.3921   9.3746   2.3204   40.009   2.9894   30.580   3.7939 9.428757 4.830166 
1 1 1   -7    5    2 o  127.838   1.6410  163.587   4.1950  164.045   5.8851  163.114   5.9812  128.021   2.2985  127.655   2.3427 0.3661728 3.281973 
1 1 1   -7    5    3 o  236.407   2.5851  560.575   12.214  550.335   17.511  570.278   17.045  234.290   3.7371  238.524   3.5730 -4.233643 5.170292 
1 1 1   -7    5    4 o  148.098   1.8430  219.796   5.4547  213.316   7.7854  226.045   7.6447  145.947   2.6672  150.248   2.5440 -4.301315 3.685909 
1 1 1   -7    5    5 o   22.202   4.3342   4.8727   1.8751   5.8277   3.3849   4.4498   2.2523   23.748   6.7859   20.656   5.3938 3.091236 8.668430 
1 1 1   -7    5    6 o  129.689   1.7256  168.456   4.4741  168.985   6.2428  167.897   6.4153  129.902   2.4029  129.477   2.4774 0.4244995 3.451287 
1 1 1   -7    5    7 o  123.311   1.6571  152.153   4.0844  147.667   5.6603  157.026   5.8996  121.418   2.3309  125.205   2.3560 -3.786446 3.314193 
1 1 1   -7    5    8 o  129.115   1.7359  167.090   4.4820  164.201   6.2805  170.089   6.3983  127.978   2.4537  130.252   2.4561 -2.273895 3.471786 
1 1 1   -7    5    9 o   42.580   2.6221   18.109   2.0892   18.617   3.6956   17.870   2.5328   42.971   4.3001   42.189   3.0017 0.7820549 5.244174 
1 1 1   -7    5   10 o   29.222   4.1166   9.5550   2.3178   12.684   3.1066   5.6256   3.4811   35.334   4.3960   23.109   6.9615 12.22543 8.233263 
1 1 1   -7    5   11 o   26.840   4.1588   7.7048   2.1701   7.5645   3.0097   7.8568   3.1320   26.594   5.8185   27.085   5.9437 -0.4914474 8.317596 
1 1 1   -7    5   12 o   37.364   3.2852   14.201   2.4485   15.157   3.6285   13.402   3.3176   38.502   4.7121   36.226   4.5790 2.275986 6.570501 
1 1 1   -7    5   13 o   38.955   3.1050   15.780   2.3749   17.513   3.1961   13.644   3.5486   41.484   3.8522   36.427   4.8708 5.056877 6.210014 
1 1 1   -7    5   14 o   36.376   3.0994   13.489   2.2500   14.464   3.3151   12.657   3.0637   37.584   4.4102   35.167   4.3559 2.416981 6.198717 
1 1 1   -7    5   15 o   41.839   2.9487   17.777   2.4464   21.381   3.6704   14.897   3.2817   45.648   4.0203   38.030   4.3146 7.618259 5.897342 
1 1 1   -7    6    1 o   32.203   3.0197   10.183   1.8322   11.057   3.2384   9.7721   2.2221   33.181   4.8798   31.225   3.5581 1.955971 6.039305 
1 1 1   -7    6    2 o  115.674   1.6683  133.958   3.8568  134.402   5.3601  133.482   5.5538  115.875   2.3129  115.473   2.4048 0.4021149 3.336546 
1 1 1   -7    6    3 f   68.231   1.9914   46.830   2.7013   41.081   3.8297   52.523   3.8108   64.038   2.9902   72.424   2.6309 -8.385864 3.982829 
1 1 1   -7    6    4 o  165.280   1.9175  273.707   6.3355  268.312   9.0441  278.905   8.8777  163.675   2.7628  166.884   2.6598 -3.209045 3.835073 
1 1 1   -7    6    5 o   17.285   4.3709   2.4784   2.1416  -6.3581   5.1387   4.3358   2.3559   14.133   6.7125   20.436   5.6002 -6.303684 8.741832 
1 1 1   -7    6    6 o  144.062   1.7806  207.944   5.1287  213.560   7.2467  202.308   7.2594  146.016   2.4815  142.110   2.5542 3.905853 3.561105 
1 1 1   -7    6    7 o   79.181   1.7212   62.778   2.7220   62.084   3.7432   63.557   3.9654   78.720   2.3775   79.641   2.4895 -0.9215164 3.442423 
1 1 1   -7    6    8 o   30.664   4.0509   9.9764   2.3835   6.3086   3.3557   13.711   3.3861   24.474   6.6736   36.855   4.5938 -12.38107 8.101820 
1 1 1   -7    6    9 o   59.221   2.1877   35.433   2.5768   32.779   3.7512   37.805   3.5459   57.091   3.2852   61.351   2.8898 -4.260159 4.375395 
1 1 1   -7    6   10 o   27.484   4.2039   8.0526   2.2443   7.8911   3.1146   8.2271   3.2368   27.204   5.8909   27.765   5.9991 -0.5612259 8.407839 
1 1 1   -7    6   11 o   27.999   3.9495   8.2016   2.1705   6.7367   3.0111   9.7862   3.1316   25.063   6.0640   30.935   5.0617 -5.871471 7.898950 
1 1 1   -7    6   12 o   29.092   4.2092   9.6369   2.4705   14.718   3.3844   3.8402   3.6147   37.990   4.4543   20.195   7.1433 17.79523 8.418309 
1 1 1   -7    6   13 o   29.961   3.9819   9.6011   2.2943   9.4810   3.3546   9.7067   3.1447   29.716   5.8529   30.205   5.4006 -0.4881401 7.963850 
1 1 1   -7    6   14 o   37.251   3.2460   14.398   2.3614   13.669   3.7092   14.895   3.0621   36.328   5.1051   38.175   4.0106 -1.847057 6.492065 
1 1 1   -7    6   15 o   25.303   4.4842   7.1241   2.2649   7.7787   3.3195   6.5539   3.0979   26.381   6.3571   24.225   6.3261 2.155893 8.968408 
1 1 1   -7    7    1 o  185.887   2.0916  346.053   7.7753  351.525   11.083  340.750   10.911  187.334   2.9582  184.440   2.9577 2.893188 4.183217 
1 1 1   -7    7    2 o  106.713   1.6516  113.931   3.5238  116.610   5.0654  111.419   4.9053  107.927   2.3467  105.499   2.3248 2.428345 3.303261 
1 1 1   -7    7    3 o   47.412   2.3203   23.052   2.0039   21.241   3.6181   23.853   2.4067   46.015   3.9315   48.809   2.4655 -2.794350 4.640566 
1 1 1   -7    7    4 o   79.415   1.6984   63.324   2.6807   64.953   3.6213   61.349   3.9870   80.554   2.2478   78.276   2.5468 2.277367 3.396839 
1 1 1   -7    7    5 o  102.489   1.6329  105.165   3.3471  105.155   4.7435  105.174   4.7236  102.484   2.3142  102.494   2.3043 -0.9696960E-02 3.265827 
1 1 1   -7    7    6 o   44.860   2.5521   20.201   2.2849   18.498   3.1979   21.976   3.2659   42.924   3.7251   46.797   3.4894 -3.873421 5.104101 
1 1 1   -7    7    7 o   54.655   2.1801   29.818   2.3764   27.795   3.2189   32.242   3.5230   52.629   3.0581   56.680   3.1078 -4.050976 4.360138 
1 1 1   -7    7    8 o   47.017   2.5922   22.221   2.4332   20.423   3.3872   24.139   3.4975   45.046   3.7598   48.989   3.5697 -3.942905 5.184443 
1 1 1   -7    7    9 o   70.064   1.9033   49.485   2.6572   45.350   3.8000   53.442   3.7170   67.173   2.8285   72.955   2.5475 -5.781937 3.806599 
1 1 1   -7    7   10 o   45.047   2.5209   20.504   2.2663   20.795   3.1170   20.178   3.3008   45.402   3.4327   44.692   3.6928 0.7093925 5.041869 
1 1 1   -7    7   11 o   19.759   4.6202   3.8751   2.1220   3.6029   2.9284   4.1760   3.0792   19.184   6.4514   20.334   6.6154 -1.150373 9.240387 
1 1 1   -7    7   12 o   26.431   4.2668   7.5328   2.2331   5.4968   3.1401   9.6162   3.1764   22.710   6.5511   30.153   5.4685 -7.443026 8.533550 
1 1 1   -7    7   13 o   62.159   2.0676   39.119   2.5560   37.931   3.7877   40.112   3.4636   61.255   3.0917   63.063   2.7461 -1.808315 4.135238 
1 1 1   -7    7   14 o   49.117   2.3066   24.551   2.2652   24.144   3.2213   24.948   3.1860   48.703   3.3071   49.530   3.2162 -0.8272514 4.613113 
1 1 1   -7    7   15 o   19.185   4.4777   4.0784   1.9924   4.1415   2.7229   4.0056   2.9230   19.272   6.2173   19.099   6.4455 0.1728954 8.955379 
1 1 1   -7    8    1 o  211.505   2.3981  447.891   10.112  454.603   14.953  442.236   13.727  212.945   3.5111  210.064   3.2673 2.881027 4.796133 
1 1 1   -7    8    2 o   82.440   1.7114   68.073   2.8206   66.317   4.0077   69.796   3.9703   81.384   2.4622   83.495   2.3776 -2.110870 3.422765 
1 1 1   -7    8    3 o  126.140   1.6849  159.259   4.2469  168.742   6.0609  150.112   5.9525  129.831   2.3341  122.449   2.4306 7.382301 3.369899 
1 1 1   -7    8    4 o  206.184   2.2785  426.034   9.3936  424.427   13.422  427.576   13.151  205.798   3.2610  206.570   3.1832 -0.7722015 4.557090 
1 1 1   -7    8    5 o   71.784   1.7838   51.616   2.5595   49.288   3.6014   53.990   3.6381   70.147   2.5671   73.421   2.4776 -3.273903 3.567685 
1 1 1   -7    8    6 o  153.590   1.8347  236.389   5.6325  235.889   8.0992  236.856   7.8383  153.427   2.6394  153.752   2.5490 -0.3249359 3.669316 
1 1 1   -7    8    7 o   16.630   4.5861   1.1442   2.3675   3.4676   3.3210  -1.2568   3.3761   19.556   6.8540   13.705   6.0953 5.851176 9.172281 
1 1 1   -7    8    8 o   55.580   2.2067   31.155   2.4412   32.926   3.3568   29.168   3.5566   57.277   2.9304   53.883   3.3002 3.393383 4.413462 
1 1 1   -7    8    9 o   24.108   4.5191   6.1084   2.3202   8.7231   3.3063   3.5715   3.2568   28.681   5.9620   19.534   6.7930 9.146961 9.038264 
1 1 1   -7    8   10 o   14.412   4.1960  -0.4382   2.2414   2.6127   2.9432  -4.6507   3.4583   17.542   6.4215   11.282   5.4027 6.260217 8.391912 
1 1 1   -7    8   11 o   76.248   1.7527   58.491   2.6523   59.015   3.5478   57.828   3.9936   76.659   2.3140   75.837   2.6330 0.8219376 3.505335 
1 1 1   -7    8   12 o   49.567   2.4796   24.829   2.4540   22.878   3.4020   26.945   3.5433   47.528   3.5789   51.606   3.4330 -4.077774 4.959246 
1 1 1   -7    8   13 o   56.666   2.1930   32.936   2.4459   27.609   3.5722   37.639   3.3559   52.224   3.4201   61.109   2.7458 -8.884998 4.385942 
1 1 1   -7    8   14 o   33.433   3.0140   11.571   2.0073   12.378   2.7921   10.707   2.8878   34.700   4.0232   32.166   4.4888 2.533520 6.027920 
1 1 1   -7    9    1 o   74.907   1.7291   56.178   2.5902   55.508   3.6620   56.849   3.6642   74.459   2.4591   75.354   2.4313 -0.8950500 3.458116 
1 1 1   -7    9    2 o   79.970   1.7053   64.083   2.7249   61.639   3.8834   66.454   3.8246   78.463   2.4746   81.476   2.3471 -3.012184 3.410658 
1 1 1   -7    9    3 f  200.229   2.2559  401.755   9.0288  400.612   12.982  402.825   12.565  199.946   3.2465  200.512   3.1332 -0.5657501 4.511840 
1 1 1   -7    9    4 o   69.007   1.8382   47.777   2.5313   44.307   3.5908   51.205   3.5690   66.507   2.6995   71.506   2.4956 -4.998535 3.676342 
1 1 1   -7    9    5 f  180.042   2.0407  325.037   7.3453  319.083   10.468  330.812   10.309  178.410   2.9337  181.674   2.8373 -3.263840 4.081331 
1 1 1   -7    9    6 o   77.561   1.5986   59.921   2.4647   63.216   3.7343   57.377   3.2808   79.434   2.3506   75.687   2.1674 3.746948 3.197281 
1 1 1   -7    9    7 o   70.061   1.8725   49.218   2.6233   48.188   3.6700   50.294   3.7512   69.312   2.6474   70.810   2.6488 -1.497902 3.745014 
1 1 1   -7    9    8 o  107.919   1.6829  116.829   3.6293  114.488   5.2059  119.042   5.0623  106.860   2.4359  108.978   2.3226 -2.117561 3.365706 
1 1 1   -7    9    9 o   28.059   4.1911   8.5483   2.2898   10.044   3.0179   6.5200   3.5150   31.413   4.8037   24.705   6.8692 6.707891 8.382225 
1 1 1   -7    9   10 o   27.515   4.0091   8.2481   2.1598   10.644   2.9510   5.4843   3.1695   32.320   4.5653   22.710   6.5916 9.609922 8.018181 
1 1 1   -7    9   11 o   60.290   2.1638   36.588   2.6073   35.394   3.6058   37.896   3.7746   59.263   3.0422   61.317   3.0780 -2.053387 4.327684 
1 1 1   -7    9   12 o   30.320   4.1626   9.7293   2.4145   8.9736   3.1784   10.760   3.7130   28.972   5.6880   31.669   6.0791 -2.696920 8.325191 
1 1 1   -7    9   13 o   17.353   4.6745   2.2294   2.2929   1.1284   3.2142   3.3703   3.2718   15.712   6.4282   18.995   6.7883 -3.282621 9.348937 
1 1 1   -7    9   14 o   71.919   1.7788   52.295   2.5575   51.278   3.6434   53.282   3.5910   71.217   2.5580   72.621   2.4724 -1.404541 3.557530 
1 1 1   -7   10    1 o   88.493   1.5991   78.512   2.8246   83.811   3.9823   73.147   4.0069   91.506   2.1760   85.480   2.3438 6.025726 3.198166 
1 1 1   -7   10    2 o   73.101   1.7686   53.730   2.5653   61.939   3.6465   45.686   3.6094   78.659   2.3179   67.543   2.6720 11.11594 3.537252 
1 1 1   -7   10    3 o  133.669   1.6983  178.870   4.5379  180.120   6.5325  177.704   6.3085  134.118   2.4353  133.220   2.3677 0.8978424 3.396602 
1 1 1   -7   10    4 o   63.978   1.8914   41.071   2.4150   37.992   3.4163   44.147   3.4144   61.573   2.7742   66.383   2.5717 -4.810207 3.782827 
1 1 1   -7   10    5 o   94.680   1.6059   89.830   3.0372   95.395   4.3095   84.338   4.2812   97.599   2.2078   91.761   2.3328 5.837723 3.211899 
1 1 1   -7   10    6 o   44.058   2.7474   19.522   2.4200   18.807   3.3958   20.259   3.4496   43.236   3.9271   44.880   3.8432 -1.644024 5.494748 
1 1 1   -7   10    7 o  135.091   1.7872  182.990   4.8243  183.960   6.9800  182.103   6.6753  135.426   2.5771  134.757   2.4768 0.6697540 3.574311 
1 1 1   -7   10    8 o   24.354   4.5280   5.9656   2.4499   2.3142   3.3691   10.063   3.5688   17.806   6.7935   30.902   5.9881 -13.09656 9.055920 
1 1 1   -7   10    9 o   76.510   1.7478   59.056   2.6627   64.599   3.7350   53.327   3.7971   80.196   2.3286   72.823   2.6071 7.373009 3.495629 
1 1 1   -7   10   10 o   87.251   1.7096   76.533   2.9816   76.416   4.1469   76.659   4.2900   87.190   2.3781   87.313   2.4567 -0.1231537 3.419142 
1 1 1   -7   10   11 o   21.353   4.7889   4.7235   2.3066   5.2847   3.2268   4.1372   3.2984   22.332   6.6974   20.375   6.8469 1.956652 9.577886 
1 1 1   -7   10   12 o   33.990   3.7681   12.126   2.4874   13.607   3.5209   10.651   3.5145   36.398   4.8366   31.581   5.7793 4.817055 7.536111 
1 1 1   -7   10   13 o   17.901   4.5229   2.6071   2.1048   1.1076   2.7767   4.6322   3.2269   14.800   6.0021   21.002   6.7676 -6.201981 9.045750 
1 1 1   -7   10   14 o   59.316   2.0532   35.662   2.4325   35.643   3.5306   35.679   3.3562   59.281   2.9779   59.352   2.8274 -0.7120514E-01 4.106325 
1 1 1   -7   11    1 o   67.011   1.7962   44.945   2.4065   43.721   3.3556   46.241   3.4532   66.072   2.5393   67.950   2.5410 -1.877831 3.592348 
1 1 1   -7   11    2 o   80.638   1.6231   65.051   2.6134   59.998   3.6394   70.431   3.7552   77.406   2.3508   83.871   2.2387 -6.465668 3.246230 
1 1 1   -7   11    3 o   94.072   1.5890   88.574   2.9882   92.481   4.2739   84.838   4.1795   96.102   2.2236   92.043   2.2704 4.058914 3.177927 
1 1 1   -7   11    4 o   55.441   2.0899   30.886   2.3033   35.200   3.2864   26.722   3.2290   59.263   2.7728   51.619   3.1277 7.643513 4.179790 
1 1 1   -7   11    5 o  102.569   1.5816  105.390   3.2445  105.947   4.5947  104.836   4.5820  102.839   2.2339  102.298   2.2395 0.5410995 3.163228 
1 1 1   -7   11    6 o  118.594   1.6791  140.995   3.9823  140.383   5.6628  141.593   5.6014  118.337   2.3927  118.851   2.3565 -0.5131989 3.358250 
1 1 1   -7   11    7 o   67.240   1.8747   45.722   2.4868   42.781   3.7727   47.981   3.3068   65.294   2.8890   69.187   2.3898 -3.892288 3.749315 
1 1 1   -7   11    8 o   26.455   4.1637   7.4856   2.2095   9.5507   3.0378   5.1663   3.2193   30.650   4.9556   22.259   6.6925 8.391037 8.327496 
1 1 1   -7   11    9 o   64.018   1.8840   41.144   2.4104   39.167   3.3437   43.283   3.4779   62.418   2.6785   65.619   2.6501 -3.201378 3.767912 
1 1 1   -7   11   10 o   71.448   1.9066   52.562   2.6002   47.008   4.2516   55.880   3.2865   68.291   3.1128   74.604   2.2026 -6.312965 3.813278 
1 1 1   -7   11   11 o   72.261   2.0666   52.719   2.9705   59.877   4.2495   45.879   4.1539   77.097   2.7560   67.425   3.0804 9.672050 4.133300 
1 1 1   -7   11   12 o   35.362   3.3458   12.789   2.3528   13.365   3.5507   12.338   3.1413   36.029   4.9276   34.695   4.5271 1.333935 6.691503 
1 1 1   -7   11   13 o   17.567   4.7334   2.2009   2.3641   0.8409   3.2594   3.7106   3.4342   15.444   6.4138   19.691   6.9630 -4.247663 9.466763 
1 1 1   -7   11   14 o   13.766   4.1686   0.0179   2.0607   0.8394   2.9929  -0.7226   2.8416   14.831   6.1519   12.702   5.6269 2.129576 8.337122 
1 1 1   -7   12    1 o  197.255   2.2110  390.301   8.7191  383.601   12.434  396.782   12.230  195.580   3.1788  198.930   3.0739 -3.350174 4.421945 
1 1 1   -7   12    2 o   21.801   4.4069   4.8144   2.0731   3.2774   2.8688   6.4943   2.9991   18.742   6.3854   24.860   6.0752 -6.117411 8.813745 
1 1 1   -7   12    3 o   87.192   1.5768   76.264   2.7451   79.932   3.8405   72.432   3.9251   89.344   2.1493   85.040   2.3078 4.303711 3.153647 
1 1 1   -7   12    4 o  164.697   1.9363  271.932   6.3733  272.239   9.1972  271.648   8.8398  164.779   2.7908  164.616   2.6850 0.1629181 3.872673 
1 1 1   -7   12    5 o  188.081   2.1562  354.720   8.1011  362.458   11.794  347.808   11.147  190.008   3.1035  186.154   2.9940 3.854141 4.312309 
1 1 1   -7   12    6 o   55.516   2.1750   30.996   2.4111   31.915   3.3483   30.006   3.4748   56.380   2.9694   54.653   3.1790 1.727753 4.350071 
1 1 1   -7   12    7 o   62.754   1.9671   39.499   2.4672   37.546   3.4289   41.594   3.5526   61.146   2.8039   64.362   2.7598 -3.215942 3.934232 
1 1 1   -7   12    8 o   89.521   1.6451   80.493   2.9454   80.554   4.1519   80.432   4.1790   89.556   2.3180   89.486   2.3350 0.7025146E-01 3.290226 
1 1 1   -7   12    9 o   45.253   2.4026   20.780   2.1617   21.685   2.9436   19.721   3.1848   46.357   3.1750   44.150   3.6068 2.206516 4.805144 
1 1 1   -7   12   10 o   33.012   2.9800   10.713   1.8785   12.190   3.2557   9.9752   2.2999   34.609   4.7035   31.415   3.6605 3.193506 5.960041 
1 1 1   -7   12   11 o   42.111   2.9330   18.272   2.4350   16.151   3.6202   20.024   3.2905   39.778   4.5505   44.444   3.7018 -4.666359 5.866060 
1 1 1   -7   12   12 o   22.098   4.7689   5.0661   2.2954   4.2309   3.0552   6.1484   3.4780   20.309   6.5891   23.887   6.8959 -3.578157 9.537791 
1 1 1   -7   12   13 o   19.046   4.8131   3.4947   2.3479   2.6184   3.4833   4.2244   3.1784   17.957   6.8913   20.135   6.7212 -2.177481 9.626272 
1 1 1   -7   12   14 o   22.873   4.1922   5.5832   1.9732   3.6993   2.5837   8.2197   3.0565   18.568   6.0598   27.178   5.7945 -8.610140 8.384374 
1 1 1   -7   13    1 o   85.671   1.6274   73.538   2.7849   73.000   4.0331   74.028   3.8500   85.368   2.3622   85.974   2.2391 -0.6064682 3.254751 
1 1 1   -7   13    2 o   42.086   2.5072   17.782   2.1099   17.763   2.9520   17.802   3.0168   42.065   3.5089   42.107   3.5823 -0.4172516E-01 5.014497 
1 1 1   -7   13    3 o  118.175   1.5911  139.919   3.7601  138.009   5.3289  141.814   5.3064  117.370   2.2701  118.980   2.2299 -1.610909 3.182154 
1 1 1   -7   13    4 o   26.716   3.9575   7.4876   2.0421   7.4071   2.7796   7.5820   3.0102   26.587   5.4153   26.844   5.7724 -0.2570858 7.914937 
1 1 1   -7   13    5 o   84.668   1.7375   71.999   2.9375   75.071   4.1022   68.765   4.2083   86.533   2.3703   82.803   2.5412 3.729797 3.475079 
1 1 1   -7   13    6 o   81.715   1.6909   66.998   2.7608   69.810   3.8818   64.119   3.9272   83.457   2.3256   79.973   2.4553 3.484406 3.381895 
1 1 1   -7   13    7 o   43.959   2.5997   19.667   2.2650   21.953   3.1400   17.188   3.2702   46.677   3.3636   41.241   3.9647 5.435974 5.199314 
1 1 1   -7   13    8 o   78.298   1.7515   61.901   2.7198   64.372   3.6632   58.865   4.0603   80.074   2.2873   76.521   2.6531 3.553787 3.502958 
1 1 1   -7   13    9 o   31.807   3.8228   10.544   2.3757   11.139   3.3440   9.9383   3.3758   32.996   5.0673   30.617   5.7252 2.378355 7.645613 
1 1 1   -7   13   10 o   14.804   4.1659   0.6900   1.7815   2.7938   3.1632  -0.2872   2.1559   18.069   6.6530   11.538   5.0156 6.530959 8.331791 
1 1 1   -7   13   11 o   23.463   4.6206   5.6619   2.3103   3.6500   3.0622   8.3203   3.5200   19.265   6.5972   27.661   6.4713 -8.395544 9.241191 
1 1 1   -7   13   12 o   16.909   4.6032   2.1604   2.1919   2.5242   2.9087   1.6824   3.3345   17.184   6.3704   16.633   6.6465 0.5507832 9.206417 
1 1 1   -7   13   13 o   59.830   2.1446   35.624   2.5381   41.630   3.9616   31.443   3.3056   64.002   3.0949   55.658   2.9696 8.344162 4.289139 
1 1 1   -7   14    1 o   16.216   4.4351   1.6648   2.0700   2.4200   2.8973   0.8774   2.9583   17.296   6.3674   15.136   6.1756 2.159593 8.870230 
1 1 1   -7   14    2 o   55.049   1.9909   30.395   2.1918   30.078   3.0799   30.721   3.1199   54.758   2.8123   55.339   2.8189 -0.5815239 3.981832 
1 1 1   -7   14    3 o   49.585   2.1256   24.679   2.1051   24.680   2.9023   24.678   3.0579   49.590   2.9262   49.579   3.0839 0.1192856E-01 4.251270 
1 1 1   -7   14    4 o  103.814   1.5396  108.076   3.1945  110.430   4.4670  105.612   4.5701  104.977   2.1276  102.651   2.2260 2.325874 3.079265 
1 1 1   -7   14    5 o   22.038   4.8837   4.8690   2.3980   4.2049   3.2875   5.6240   3.5054   20.741   6.8356   23.336   6.9769 -2.595638 9.767409 
1 1 1   -7   14    6 o   79.124   1.7470   62.760   2.7605   67.735   3.9767   58.132   3.8350   82.153   2.4203   76.095   2.5199 6.057816 3.493963 
1 1 1   -7   14    7 o  104.121   1.6080  108.839   3.3478  105.608   4.6929  112.187   4.7773  102.545   2.2882  105.696   2.2599 -3.151405 3.216078 
1 1 1   -7   14    8 o   75.079   1.6839   56.632   2.5251   56.424   3.4788   56.864   3.6712   74.942   2.3210   75.215   2.4404 -0.2728195 3.367873 
1 1 1   -7   14    9 o   57.617   2.4058   33.501   2.7723   33.824   3.9295   33.181   3.9117   57.894   3.3936   57.339   3.4111 0.5554733 4.811674 
1 1 1   -7   14   10 o   52.922   2.5152   28.347   2.6621   28.463   3.7512   28.229   3.7785   53.036   3.5365   52.809   3.5775 0.2264099 5.030421 
1 1 1   -7   14   11 o   50.586   2.2569   26.175   2.1619   25.037   3.6641   26.783   2.6777   49.630   3.6914   51.542   2.5976 -1.911751 4.513715 
1 1 1   -7   14   12 o   13.528   4.1436  -0.1471   2.0151  -0.1210   3.2651  -0.1631   2.5610   14.356   6.2054   12.700   5.4928 1.655457 8.287213 
1 1 1   -7   14   13 o   27.174   3.5870   8.3939   1.8336   5.0249   2.7628   11.046   2.4514   21.474   6.1290   32.874   3.7284 -11.40042 7.173919 
1 1 1   -7   15    1 o   85.925   1.5642   73.997   2.6869   71.118   3.7868   76.916   3.8130   84.238   2.2477   87.611   2.1761 -3.372910 3.128479 
1 1 1   -7   15    2 o  129.593   1.6765  168.504   4.3399  165.247   6.2599  171.518   6.0221  128.377   2.4381  130.809   2.3018 -2.432251 3.353011 
1 1 1   -7   15    3 o   41.126   2.5358   17.268   2.0510   20.272   2.8491   14.036   2.9550   44.921   3.1712   37.331   3.9579 7.590157 5.071603 
1 1 1   -7   15    4 o   76.734   1.8962   59.337   2.8895   61.821   3.9120   56.355   4.2863   78.525   2.4909   74.943   2.8597 3.582626 3.792434 
1 1 1   -7   15    5 o   68.663   1.9928   47.349   2.7357   47.736   3.9261   46.984   3.8141   68.932   2.8478   68.393   2.7883 0.5390167 3.985556 
1 1 1   -7   15    6 o   89.406   1.6902   80.338   3.0125   79.377   4.4276   81.167   4.1107   88.891   2.4904   89.921   2.2858 -1.029045 3.380378 
1 1 1   -7   15    7 o   61.908   1.9332   38.548   2.3926   38.974   3.3483   38.103   3.4202   62.263   2.6888   61.552   2.7782 0.7106819 3.866313 
1 1 1   -7   15    8 o   68.710   2.1074   47.615   2.8920   48.097   3.9978   47.085   4.1886   69.091   2.8931   68.328   3.0650 0.7625427 4.214815 
1 1 1   -7   15    9 o   39.712   3.0118   16.273   2.3440   19.643   3.2821   12.764   3.3488   44.049   3.7255   35.375   4.7333 8.673798 6.023584 
1 1 1   -7   15   10 o   71.481   1.9491   51.681   2.7741   49.508   4.0683   53.569   3.7925   70.040   2.9042   72.923   2.6003 -2.882622 3.898266 
1 1 1   -7   15   11 o   49.471   2.4744   24.696   2.4398   25.902   3.6340   23.707   3.2921   50.548   3.5946   48.393   3.4014 2.154438 4.948828 
1 1 1   -7   15   12 o   51.026   2.1417   26.253   2.1793   28.948   3.2223   23.981   2.9585   53.429   3.0155   48.624   3.0422 4.804932 4.283472 
1 1 1   -7   15   13 o   29.484   9.1363   5.1241   10.373   1.8887   14.753   8.2872   14.587   28.011   12.591   30.957   13.242 -2.945488 18.27254 
1 1 1   -7   16    1 o   22.550   4.2902   5.1477   2.0938   7.8757   3.0484   2.7114   2.8809   27.365   5.7522   17.735   6.3667 9.629362 8.580342 
1 1 1   -7   16    2 o  138.680   1.7201  193.025   4.7644  187.071   6.8490  198.607   6.6319  136.595   2.5070  140.765   2.3557 -4.170166 3.440109 
1 1 1   -7   16    3 o   56.384   1.9862   31.959   2.2340   30.961   3.2481   32.856   3.0776   55.539   2.9242   57.230   2.6888 -1.690716 3.972484 
1 1 1   -7   16    4 o  101.336   1.6237  102.958   3.2896   99.186   4.5977  106.915   4.7086   99.433   2.3120  103.239   2.2804 -3.805634 3.247397 
1 1 1   -7   16    5 o   57.483   2.1614   33.305   2.4790   33.969   3.4106   32.561   3.6094   58.106   2.9348   56.860   3.1740 1.246029 4.322877 
1 1 1   -7   16    6 o   26.225   4.4997   7.4627   2.3623   9.0105   3.2439   5.7155   3.4467   29.168   5.7660   23.282   6.9097 5.886292 8.999439 
1 1 1   -7   16    7 o   99.516   1.6107   99.512   3.2049   99.482   4.5857   99.541   4.4808   99.496   2.3045   99.537   2.2508 -0.4039764E-01 3.221322 
1 1 1   -7   16    8 o   87.047   1.8083   75.981   3.1427   79.149   4.6131   73.237   4.2931   88.729   2.5995   85.365   2.5145 3.363396 3.616701 
1 1 1   -7   16    9 o  110.939   1.7659  123.693   3.9134  126.343   5.7015  121.334   5.3811  112.049   2.5442  109.830   2.4497 2.218613 3.531871 
1 1 1   -7   16   10 o   24.166   4.5532   6.1117   2.3889   3.1038   3.2806   9.5075   3.4857   18.622   6.7832   29.710   6.0759 -11.08782 9.106481 
1 1 1   -7   16   11 o   18.574   4.6343   3.2742   2.1955   4.3160   2.9207   1.9206   3.3291   20.252   6.4297   16.897   6.6758 3.355614 9.268653 
1 1 1   -7   16   12 o   60.874   2.0675   37.751   2.4932   36.358   3.7541   38.850   3.3350   59.799   3.1389   61.950   2.6917 -2.150806 4.134965 
1 1 1   -7   17    1 o   46.058   2.5126   21.067   1.9438   21.905   4.0993   20.825   2.2077   46.556   4.4026   45.561   2.4228 0.9950943 5.025204 
1 1 1   -7   17    2 o   75.037   1.6239   56.478   2.4369   56.153   3.4190   56.814   3.4742   74.819   2.2849   75.256   2.3083 -0.4371567 3.247877 
1 1 1   -7   17    3 o  180.125   2.1068  327.398   7.5616  310.710   10.997  342.366   10.414  175.703   3.1293  184.547   2.8216 -8.844437 4.213584 
1 1 1   -7   17    4 o   90.526   1.5952   82.268   2.8879   83.095   4.0673   81.427   4.1011   90.988   2.2351   90.064   2.2768 0.9242477 3.190486 
1 1 1   -7   17    5 o   36.870   3.2075   14.517   2.2215   16.489   2.8321   11.362   3.5817   40.411   3.5041   33.328   5.3734 7.082802 6.414944 
1 1 1   -7   17    6 o   35.845   3.0817   12.900   2.1955   11.351   2.9278   14.890   3.3186   33.413   4.3811   38.276   4.3351 -4.862766 6.163370 
1 1 1   -7   17    7 o  110.443   1.7541  122.396   3.8668  125.736   5.6811  119.514   5.2781  111.831   2.5400  109.056   2.4199 2.775040 3.508232 
1 1 1   -7   17    8 o   34.629   3.8020   12.137   2.5356   15.564   3.9479   9.7305   3.3081   38.978   5.0643   30.280   5.6721 8.697969 7.603924 
1 1 1   -7   17    9 o   67.676   2.0774   46.287   2.8082   47.864   3.9197   44.623   4.0252   68.882   2.8452   66.470   3.0278 2.411980 4.154863 
1 1 1   -7   17   10 o   46.221   2.7274   21.782   2.5133   22.829   3.4781   20.637   3.6359   47.423   3.6671   45.018   4.0383 2.405052 5.454808 
1 1 1   -7   17   11 o   48.246   2.6071   23.672   2.5152   23.420   3.5178   23.936   3.5976   47.988   3.6653   48.504   3.7086 -0.5164375 5.214186 
1 1 1   -7   17   12 o   32.472   3.2740   11.192   2.0261   8.7690   2.8954   13.518   2.8363   28.603   5.2581   36.340   3.9024 -7.737450 6.548005 
1 1 1   -7   18    1 o   35.712   3.8345   13.303   1.9310   13.119   4.7990   13.338   2.1093   35.012   7.1010   36.412   2.8964 -1.400116 7.669000 
1 1 1   -7   18    2 o  112.360   1.8381  129.104   3.5150  122.657   7.1123  131.188   4.0434  110.318   3.2236  114.402   1.7672 -4.084656 3.676175 
1 1 1   -7   18    3 o   36.092   2.8860   13.150   2.0715   11.322   2.8377   15.235   3.0309   33.398   4.2483   38.786   3.9072 -5.387859 5.771914 
1 1 1   -7   18    4 o   97.617   1.5790   95.659   3.0819   92.986   4.3511   98.351   4.3659   96.244   2.2605   98.991   2.2052 -2.746559 3.157953 
1 1 1   -7   18    5 o   72.854   1.7379   52.945   2.5188   49.594   3.3579   57.256   3.8087   70.249   2.3900   75.459   2.5237 -5.210457 3.475810 
1 1 1   -7   18    6 o   66.046   1.8232   43.896   2.3821   44.028   3.1485   43.720   3.6429   66.191   2.3783   65.902   2.7639 0.2885056 3.646319 
1 1 1   -7   18    7 o   70.178   1.9621   49.464   2.7479   51.035   4.0473   48.121   3.7427   71.199   2.8422   69.158   2.7059 2.041298 3.924299 
1 1 1   -7   18    8 o   48.583   2.7469   23.980   2.6610   21.852   3.7613   26.114   3.7652   46.390   4.0540   50.775   3.7077 -4.385601 5.493843 
1 1 1   -7   18    9 o   55.780   2.3275   31.698   2.5615   30.261   3.9070   32.781   3.3924   54.601   3.5778   56.959   2.9780 -2.357864 4.654951 
1 1 1   -7   18   10 o   42.229   2.9023   17.963   2.4264   20.101   3.7716   16.454   3.1693   44.306   4.2563   40.151   3.9467 4.155071 5.804502 
1 1 1   -7   18   11 f   59.804   2.2619   36.491   2.6966   37.877   3.7140   34.946   3.9215   61.058   3.0414   58.550   3.3489 2.507801 4.523814 
1 1 1   -7   18   12 o   66.223   1.9608   44.788   2.5868   41.194   3.7111   48.185   3.6078   63.568   2.9190   68.879   2.6190 -5.311001 3.921660 
1 1 1   -7   19    1 o   41.635   2.8702   15.104   1.9063   21.886   4.6278   13.718   2.0921   46.345   4.9928   36.926   2.8328 9.419361 5.740451 
1 1 1   -7   19    2 o   60.518   2.3084   35.003   2.3008   40.350   5.1080   33.642   2.5770   63.139   4.0450   57.896   2.2256 5.243889 4.616820 
1 1 1   -7   19    3 o   54.983   2.1453   30.095   2.2330   31.538   3.8774   29.378   2.7314   55.897   3.4683   54.068   2.5259 1.829662 4.290651 
1 1 1   -7   19    4 o   28.120   4.1356   9.4053   2.2807   4.1052   3.6298   12.863   2.9317   20.654   7.1725   35.586   4.1192 -14.93254 8.271174 
1 1 1   -7   19    5 f   66.670   1.8151   45.152   2.3848   47.843   3.1742   41.664   3.6137   69.011   2.2998   64.329   2.8088 4.682343 3.630191 
1 1 1   -7   19    6 o   67.362   2.0063   45.688   2.6915   45.842   3.6461   45.504   3.9898   67.507   2.7005   67.217   2.9678 0.2906876 4.012602 
1 1 1   -7   19    7 o   19.025   4.7007   2.8438   2.3582   5.6426   3.4965   0.5086   3.1939   23.057   6.9832   14.992   6.2946 8.065289 9.401416 
1 1 1   -7   19    8 o   56.687   2.3512   32.532   2.6650   31.781   3.7227   33.321   3.8169   56.017   3.3229   57.357   3.3273 -1.340599 4.702377 
1 1 1   -7   19    9 o   32.609   3.3292   11.696   1.8731   9.4724   3.3582   12.700   2.2567   29.773   5.8480   35.446   3.1833 -5.672731 6.658324 
1 1 1   -7   19   10 o   50.221   2.7087   25.383   2.7006   28.247   4.1380   23.257   3.5644   52.635   3.9308   47.807   3.7279 4.828304 5.417469 
1 1 1   -7   19   11 o   31.067   4.1029   10.364   2.4849   10.800   3.3983   9.8630   3.6429   32.154   5.2844   29.980   6.2777 2.173475 8.205725 
1 1 1   -7   20    1 o   50.929   2.5843   26.687   1.9657   25.607   4.7369   26.912   2.1605   50.087   4.7287   51.772   2.0866 -1.685135 5.168563 
1 1 1   -7   20    2 o   89.785   1.9170   79.773   2.9255   83.839   6.0813   78.549   3.3370   91.089   3.3381   88.480   1.8857 2.608398 3.833917 
1 1 1   -7   20    3 o   14.150   4.1113   0.5553   1.9610  -2.6411   3.5117   2.0039   2.3640   12.735   5.8792   15.566   5.7486 -2.831276 8.222603 
1 1 1   -7   20    4 o   27.623   3.9769   8.4036   1.9632   6.9163   3.6106   9.0279   2.3392   25.385   6.9225   29.861   3.9169 -4.476027 7.953775 
1 1 1   -7   20    5 o  107.768   2.1355  117.839   3.7674  115.569   8.1137  118.463   4.2538  106.867   3.7962  108.668   1.9572 -1.801064 4.271024 
1 1 1   -7   20    6 o   19.632   4.8584   3.6173   2.3436   3.2105   3.1168   4.1466   3.5550   18.652   6.6296   20.611   7.1040 -1.958860 9.716895 
1 1 1   -7   20    7 o   41.931   2.6973   17.855   2.2598   16.782   3.1528   18.988   3.2408   40.625   3.8803   43.236   3.7477 -2.611263 5.394688 
1 1 1   -7   20    8 o   37.193   2.9637   14.094   2.2012   13.075   3.0398   15.218   3.1917   35.772   4.2489   38.614   4.1328 -2.842289 5.927313 
1 1 1   -7   20    9 o   61.827   2.0371   38.524   2.5139   41.967   3.6736   35.492   3.4475   64.423   2.8512   59.231   2.9102 5.192181 4.074143 
1 1 1   -7   20   10 o   27.515   4.5390   8.1567   2.4175   9.8496   3.8556   7.0600   3.1033   29.756   6.6479   25.274   6.1818 4.482008 9.078005 
1 1 1   -7   20   11 o   43.780   3.0058   20.071   2.6047   17.664   3.7905   22.225   3.5853   41.131   4.6079   46.429   3.8610 -5.298637 6.011607 
1 1 1   -7   21    1 o   62.667   2.5221   39.760   2.3316   39.540   5.7612   39.803   2.5497   62.347   4.6203   62.986   2.0240 -0.6390152 5.044175 
1 1 1   -7   21    2 o   18.719   4.8975   2.0461   2.0929   5.2753   4.5399   1.1745   2.3585   23.258   8.0268   14.179   5.6137 9.078868 9.795063 
1 1 1   -7   21    3 o   64.708   2.2663   42.530   2.4075   41.659   5.1623   42.772   2.7217   64.129   4.0249   65.287   2.0844 -1.157982 4.532622 
1 1 1   -7   21    4 o   47.160   2.5631   23.376   2.2509   19.949   3.8103   25.213   2.7897   44.287   4.3019   50.033   2.7879 -5.745865 5.126272 
1 1 1   -7   21    5 o   42.993   3.3993   16.647   2.4133   23.141   5.5347   15.122   2.6816   47.324   5.8476   38.661   3.4681 8.662998 6.798658 
1 1 1   -7   21    6 o  105.052   2.1433  108.703   3.5891  116.163   8.1787  106.923   3.9943  106.914   3.8249  103.189   1.9354 3.724945 4.286659 
1 1 1   -7   21    7 o  106.021   2.1821  110.725   3.5322  118.400   8.5094  109.127   3.8824  107.798   3.9469  104.245   1.8622 3.553337 4.364129 
1 1 1   -7   21    8 o   34.222   4.8717   14.651   2.7354   8.8712   5.6412   16.427   3.1277   28.290   8.9311   40.154   3.8947 -11.86328 9.743382 
1 1 1   -7   21    9 f   19.767   4.7108   4.0311   2.2515   2.6633   3.5437   4.9569   2.9156   18.143   6.9543   21.390   6.3564 -3.247055 9.421519 
1 1 1   -7   21   10 o   33.754   2.8545   10.583   1.7395   14.342   3.4569   9.3084   2.0130   37.256   4.6394   30.252   3.3270 7.004154 5.708995 
1 1 1   -7   22    1 o   69.258   2.0191   46.584   2.3158   51.532   5.0549   45.270   2.6053   71.356   3.5420   67.161   1.9396 4.194786 4.038292 
1 1 1   -7   22    2 o   59.315   2.2581   33.341   2.1647   39.383   4.9561   31.917   2.4064   62.264   3.9799   56.366   2.1346 5.897339 4.516224 
1 1 1   -7   22    3 o   18.418   4.5293   3.3536   1.9424   1.0596   4.1619   3.9924   2.1962   17.425   7.2428   19.411   5.4404 -1.985527 9.058513 
1 1 1   -7   22    4 o   49.194   2.3925   22.460   2.1669   29.725   4.1440   19.726   2.5421   54.147   3.8266   44.241   2.8730 9.905422 4.785090 
1 1 1   -7   22    5 o   71.450   2.4322   53.175   2.7068   49.443   6.1312   54.079   3.0167   69.540   4.4084   73.359   2.0561 -3.819214 4.864317 
1 1 1   -7   22    6 f   53.172   2.9706   27.578   2.5458   31.144   5.7783   26.719   2.8359   54.891   5.2635   51.454   2.7558 3.436569 5.941260 
1 1 1   -7   22    7 o   50.621   3.0851   25.086   2.4811   28.027   5.7251   24.406   2.7531   52.056   5.4990   49.185   2.7987 2.871567 6.170201 
1 1 1   -7   22    8 o   40.333   3.5861   14.394   2.2548   20.991   5.6351   13.137   2.4603   44.691   6.3046   35.976   3.4195 8.714920 7.172195 
1 1 1   -7   22    9 o   40.597   4.0339   18.362   2.2748   16.364   5.5433   18.767   2.4946   38.173   7.5288   43.020   2.8993 -4.846565 8.067725 
1 1 1   -7   22   10 o   14.590   4.5163   0.6012   1.9755  -0.0985   4.9301   0.7350   2.1562   16.568   7.3673   12.613   5.2260 3.954958 9.032645 
1 1 1   -7   23    1 o   39.652   2.6953   16.405   1.8665   14.986   3.5895   16.931   2.1852   38.300   4.6860   41.004   2.6646 -2.703926 5.390614 
1 1 1   -7   23    2 o   75.702   1.8585   58.883   2.3957   55.474   4.8312   59.995   2.7588   74.074   3.2610   77.329   1.7838 -3.254868 3.717023 
1 1 1   -7   23    3 o   63.126   2.1410   43.269   2.3133   34.268   4.4006   46.706   2.7193   58.064   3.7894   68.187   1.9940 -10.12288 4.282008 
1 1 1   -7   23    4 o   49.941   2.4071   24.732   2.1455   26.496   4.1565   24.091   2.5050   50.986   4.0762   48.897   2.5615 2.088589 4.814165 
1 1 1   -7   23    5 o   65.785   2.5226   43.446   2.4839   44.683   6.0708   43.197   2.7222   66.014   4.5981   65.555   2.0763 0.4590683 5.045178 
1 1 1   -7   23    6 o   44.175   3.9726   22.745   2.4364   17.113   5.6774   24.016   2.6974   39.561   7.4487   48.788   2.7644 -9.227047 7.945145 
1 1 1   -7   23    7 o   14.194   4.3732   0.0853   2.1468  -6.9644   5.3852   1.4174   2.3408   13.957   6.6975   14.432   5.6252 -0.4751225 8.746373 
1 1 1   -7   23    8 f   18.598   4.9771   3.1226   2.4547  -0.5613   5.3260   4.1163   2.7660   17.523   7.7407   19.673   6.2583 -2.150103 9.954145 
1 1 1   -7   23    9 o   16.884   4.8967   1.5397   2.0501   2.2509   5.1461   1.4055   2.2352   19.676   8.1058   14.092   5.4959 5.583591 9.793334 
1 1 1   -7   24    1 o   62.364   2.0627   41.339   2.3214   34.246   4.1197   44.638   2.8099   58.091   3.5460   66.637   2.1084 -8.546661 4.125410 
1 1 1   -7   24    2 o   31.892   3.7824   11.389   2.1421   8.7918   3.6682   12.734   2.6389   28.394   6.5823   35.390   3.7283 -6.995644 7.564809 
1 1 1   -7   24    3 o   30.188   3.8848   10.217   1.9562   8.4061   3.8441   10.849   2.2724   27.673   6.9495   32.702   3.4744 -5.028479 7.769641 
1 1 1   -7   24    4 o   60.263   2.1182   35.384   2.2591   39.428   4.4779   34.003   2.6165   62.369   3.5898   58.157   2.2496 4.212265 4.236440 
1 1 1   -7   24    5 o   17.119   4.2881   2.8262   1.8976  -0.4271   3.8019   3.9055   2.1899   15.120   6.6162   19.118   5.4567 -3.997757 8.576169 
1 1 1   -7   24    6 o   88.457   2.2270   78.961   3.1366   79.697   7.0540   78.780   3.5019   88.377   3.9909   88.536   1.9776 -0.1597214 4.454020 
1 1 1   -7   24    7 o   19.719   5.1374   3.6105   2.3320   2.8711   5.2812   3.7897   2.5992   20.485   8.2899   18.953   6.0704 1.531725 10.27480 
1 1 1   -7   24    8 o   65.897   2.7056   46.039   2.8244   41.678   6.1983   47.181   3.1730   63.391   4.8890   68.403   2.3193 -5.012280 5.411201 
1 1 1   -7   25    1 o  122.430   1.9530  151.282   4.3240  150.824   8.0627  151.467   5.1230  122.081   3.3022  122.778   2.0863 -0.6972809 3.906018 
1 1 1   -7   25    2 o   26.927   4.2330   8.5872   2.2844   4.1406   3.7282   11.260   2.8905   20.666   7.2602   33.188   4.3547 -12.52169 8.466088 
1 1 1   -7   25    3 o  107.277   2.0253  119.559   3.9205  108.802   7.1555  124.173   4.6865  103.461   3.4581  111.094   2.1093 -7.632622 4.050568 
1 1 1   -7   25    4 o   58.491   2.1768   34.601   2.2938   34.647   4.3063   34.583   2.7102   58.368   3.6889   58.613   2.3120 -0.2442818 4.353522 
1 1 1   -7   25    5 o   38.266   3.0115   15.100   2.0681   14.937   3.8848   15.164   2.4430   37.888   5.1268   38.644   3.1609 -0.7565689 6.022904 
1 1 1   -7   25    6 o   21.361   4.9686   4.6662   2.0340   4.1571   5.2230   4.7572   2.2084   21.797   8.4217   20.925   5.2749 0.8727283 9.937267 
1 1 1   -7   25    7 o   28.451   4.5629   10.315   2.1480   5.6286   5.0133   11.369   2.3773   23.510   8.4028   33.392   3.5598 -9.881401 9.125725 
1 1 1   -7   26    1 o   66.387   1.9401   44.352   2.4029   44.882   4.2564   44.104   2.9112   66.565   3.1972   66.209   2.1985 0.3564987 3.880151 
1 1 1   -7   26    2 o   38.355   3.1008   15.589   2.2372   13.460   3.7183   16.797   2.8009   36.049   5.1572   40.662   3.4441 -4.612488 6.201532 
1 1 1   -7   26    3 o   65.533   2.1657   45.662   2.6006   38.018   4.4967   49.504   3.1878   60.997   3.6860   70.068   2.2748 -9.071407 4.331436 
1 1 1   -7   26    4 o   54.285   2.4367   30.375   2.5571   28.809   4.1261   31.352   3.2582   52.987   3.8935   55.583   2.9309 -2.596626 4.873389 
1 1 1   -7   26    5 o   16.694   4.1462   2.4699   2.0278  -3.7475   4.1058   4.4759   2.3322   13.079   6.1387   20.308   5.5749 -7.228924 8.292312 
1 1 1   -7   26    6 o   31.544   3.9228   10.499   2.0334   10.900   4.2273   10.379   2.3194   31.227   6.9501   31.860   3.6399 -0.6333981 7.845581 
1 1 1   -7   27    1 o   27.776   4.2076   8.2875   2.1553   8.8901   3.7871   7.9987   2.6213   28.218   6.7840   27.334   4.9792 0.8836079 8.415106 
1 1 1   -7   27    2 o   25.765   4.2630   8.2017   2.1836   3.8101   3.9510   10.133   2.6201   20.151   7.4337   31.379   4.1750 -11.22706 8.525907 
1 1 1   -7   27    3 o   85.933   1.9786   73.051   2.9876   78.419   5.9347   71.228   3.4578   87.753   3.3815   84.112   2.0554 3.640793 3.957165 
1 1 1   -7   27    4 o   69.048   2.2612   46.538   2.8651   53.219   5.3733   43.885   3.3867   72.185   3.7219   65.911   2.5691 6.273651 4.522491 
1 1 1   -7   27    5 o   70.908   2.1785   51.927   2.6519   50.805   5.3176   52.299   3.0595   69.934   3.8019   71.882   2.1282 -1.948463 4.357020 
1 1 1   -7   28    1 o   21.724   4.6102   5.3173   2.0749   4.1553   3.9955   5.7464   2.4280   20.536   7.4853   22.913   5.3837 -2.377005 9.220330 
1 1 1   -7   28    2 o   49.462   2.6746   25.591   2.3257   24.465   4.4681   26.010   2.7238   48.329   4.6226   50.595   2.6918 -2.265472 5.349177 
1 1 1   -7   28    3 o   43.830   3.0870   19.852   2.6386   23.621   4.3548   17.667   3.3167   46.819   4.6508   40.841   4.0605 5.977524 6.173900 
1 1 1   -6    0    1 o  154.378   4.0848  239.167   12.592  239.167   12.592  239.167   12.592  154.378   4.0848  154.378   4.0848 -0.000000 0.000000 
1 1 1   -6    0    2 o   89.107   2.0969   79.668   3.7251   78.348   5.1534   81.112   5.3907   88.337   2.9239   89.876   3.0063 0.000000 0.000000 
1 1 1   -6    0    3 o  111.813   2.2031  125.261   4.8999  127.159   7.2749  123.686   6.6290  112.575   3.2370  111.051   2.9894 -0.000000 0.000000 
1 1 1   -6    0    4 o  136.957   2.4674  188.391   6.7383  195.613   9.4000  180.757   9.6644  139.679   3.3692  134.234   3.6056 0.000000 0.000000 
1 1 1   -6    0    5 o   15.998   6.4938   3.3195   3.2581   3.8592   4.7352   2.8342   4.4898   16.765   9.4293   15.230   8.9312 -0.000000 0.000000 
1 1 1   -6    0    6 o  288.345   4.3717  835.368   25.185  837.542   35.551  833.178   35.684  288.726   6.1627  287.963   6.2023 -0.000000 0.000000 
1 1 1   -6    0    7 o   90.216   2.4192   82.004   4.3422   77.838   6.2313   85.936   6.0540   87.955   3.5549   92.477   3.2823 -0.000000 0.000000 
1 1 1   -6    0    8 o   38.271   5.7460   17.662   3.5823   20.363   4.5591   13.304   5.7914   44.124   5.2935   32.419   10.200 0.000000 0.000000 
1 1 1   -6    0    9 o   19.360   5.8747   4.4613   3.0914  -0.8164   4.3933   9.6371   4.3507   11.365   7.5586   27.354   8.9953 0.000000 0.000000 
1 1 1   -6    0   10 o   46.080   3.9106   22.283   3.5145   22.433   4.8874   22.121   5.0574   46.299   5.4028   45.862   5.6552 0.000000 0.000000 
1 1 1   -6    0   11 o  121.701   2.4576  149.096   5.9658  148.876   8.2635  149.335   8.6217  121.624   3.4030  121.778   3.5465 0.000000 0.000000 
1 1 1   -6    0   12 o   21.422   6.6985   6.7881   3.1917   4.6005   4.5464   8.9142   4.4819   17.459   9.4445   25.385   9.5015 -0.000000 0.000000 
1 1 1   -6    0   13 f   25.796   6.3107   9.0061   2.9738   7.7872   4.3622   10.065   4.0648   23.200   9.5466   28.392   8.2561 0.000000 0.000000 
1 1 1   -6    0   14 o   11.733   5.2409  -0.9474   2.6959   3.5303   4.2392  -3.9882   3.4934   15.645   8.8762   7.8217   5.5748 0.000000 0.000000 
1 1 1   -6    0   15 o   19.439   6.5651   5.0441   2.8058   3.4413   3.3838   8.5708   5.0194   15.044   8.1451   23.834   10.298 -0.000000 0.000000 
1 1 1   -6    0   16 o   12.579   5.5194   1.7328   2.7005   1.8282   3.8384   1.6393   3.8000   12.708   7.8551   12.450   7.7559 -0.000000 0.000000 
1 1 1   -6    1    1 o   95.185   1.4552   90.675   2.7699   89.856   3.9312   91.483   3.9035   94.757   2.0744   95.612   2.0413 -0.8547287 2.910321 
1 1 1   -6    1    2 f   73.756   1.5773   54.514   2.3210   49.923   3.2718   59.166   3.2930   70.623   2.3164   76.888   2.1414 -6.265205 3.154564 
1 1 1   -6    1    3 o   47.086   2.3751   22.260   2.2303   20.397   3.1614   24.106   3.1469   45.116   3.5036   49.055   3.2075 -3.939213 4.750100 
1 1 1   -6    1    4 o  204.675   2.2601  419.570   9.2515  420.967   13.118  418.188   13.049  205.014   3.1994  204.337   3.1930 0.6770782 4.520137 
1 1 1   -6    1    5 o  180.348   2.0336  325.707   7.3337  316.676   10.324  334.905   10.420  177.822   2.9028  182.873   2.8488 -5.051437 4.067243 
1 1 1   -6    1    6 o  104.489   1.6449  109.296   3.4370  107.504   4.8677  111.077   4.8537  103.634   2.3485  105.344   2.3037 -1.709740 3.289782 
1 1 1   -6    1    7 o  165.321   1.9312  273.733   6.3848  270.237   9.0283  277.231   9.0308  164.264   2.7481  166.379   2.7139 -2.115051 3.862309 
1 1 1   -6    1    8 o  149.828   1.8290  224.835   5.4789  225.745   7.8565  223.972   7.6445  150.120   2.6167  149.536   2.5561 0.5849915 3.657978 
1 1 1   -6    1    9 o  121.411   1.6238  147.673   3.9426  150.533   5.5930  144.849   5.5585  122.581   2.2813  120.241   2.3114 2.339691 3.247634 
1 1 1   -6    1   10 o   46.720   2.7816   21.996   2.5911   22.220   3.5383   21.736   3.8049   46.991   3.7649   46.450   4.0957 0.5406342 5.563225 
1 1 1   -6    1   11 o   45.371   2.6770   20.860   2.4195   18.841   3.4362   22.846   3.4074   43.163   3.9805   47.580   3.5807 -4.417542 5.354030 
1 1 1   -6    1   12 o   73.504   1.8937   54.429   2.7740   53.935   4.0887   54.850   3.7761   73.174   2.7938   73.835   2.5571 -0.6616440 3.787371 
1 1 1   -6    1   13 o   61.305   2.0050   38.062   2.4439   33.568   3.4740   42.465   3.4386   57.675   3.0117   64.936   2.6477 -7.261105 4.010093 
1 1 1   -6    1   14 o   26.992   3.7072   7.9532   1.9419   11.616   2.7533   4.3284   2.7392   33.742   4.0800   20.242   6.1909 13.50018 7.414406 
1 1 1   -6    1   15 o   27.561   3.6888   8.0251   1.9635   12.000   2.9187   4.7391   2.6539   34.186   4.2689   20.937   6.0171 13.24852 7.377597 
1 1 1   -6    1   16 o   25.998   3.6069   7.4483   1.8063   8.1914   2.6323   6.7869   2.4833   27.291   5.0097   24.705   5.1905 2.585960 7.213754 
1 1 1   -6    2    1 o  150.710   1.7261  227.373   5.2026  225.211   7.3534  229.540   7.3618  149.992   2.4513  151.428   2.4308 -1.435959 3.452168 
1 1 1   -6    2    2 o  142.171   1.6945  202.228   4.8168  209.388   6.8917  195.391   6.7349  144.631   2.3825  139.711   2.4103 4.919357 3.389076 
1 1 1   -6    2    3 o   81.616   1.6295   66.681   2.6594   65.894   3.7822   67.451   3.7401   81.139   2.3307   82.093   2.2779 -0.9544907 3.258989 
1 1 1   -6    2    4 o  150.526   1.8551  226.787   5.5843  223.622   7.8414  230.045   7.9545  149.460   2.6233  151.592   2.6237 -2.131302 3.710121 
1 1 1   -6    2    5 o   21.618   4.7639   4.6674   2.3123   5.5903   3.1833   3.6366   3.3643   23.246   6.5611   19.990   6.9088 3.256050 9.527819 
1 1 1   -6    2    6 o  132.773   1.7183  176.493   4.5621  172.301   6.4473  180.696   6.4561  131.193   2.4572  134.354   2.4027 -3.161438 3.436657 
1 1 1   -6    2    7 o   69.844   1.9249   49.032   2.6759   54.298   3.7718   43.696   3.7970   73.639   2.5610   66.048   2.8744 7.590675 3.849802 
1 1 1   -6    2    8 o  154.886   1.8406  240.311   5.7012  236.805   8.0476  243.843   8.0779  153.750   2.6171  156.021   2.5887 -2.270844 3.681130 
1 1 1   -6    2    9 o   59.283   2.0623   35.254   2.4450   35.431   3.4428   35.073   3.4730   59.435   2.8963   59.131   2.9366 0.3032265 4.124585 
1 1 1   -6    2   10 o  174.647   2.0651  305.912   7.2092  312.660   10.414  299.701   9.9901  176.489   2.9503  172.806   2.8905 3.683105 4.130286 
1 1 1   -6    2   11 o  100.805   1.6785  102.042   3.3837  101.608   4.8112  102.467   4.7598  100.590   2.3915  101.021   2.3559 -0.4305496 3.357002 
1 1 1   -6    2   12 o   69.943   1.9331   49.344   2.6943   50.306   3.6786   48.231   3.9572   70.703   2.6015   69.184   2.8599 1.518944 3.866120 
1 1 1   -6    2   13 o   16.440   4.5357   1.7696   2.1779   0.9343   3.1176   2.5660   3.0439   15.352   6.3143   17.529   6.5131 -2.176506 9.071378 
1 1 1   -6    2   14 o   55.294   1.9303   30.839   2.1312   33.281   3.0519   28.514   2.9774   57.443   2.6565   53.145   2.8012 4.298523 3.860542 
1 1 1   -6    2   15 o   23.558   4.2712   6.1103   2.0274   5.4772   2.9823   6.6542   2.7644   22.386   6.3609   24.729   5.7020 -2.342913 8.542471 
1 1 1   -6    2   16 o   33.972   2.8458   12.150   1.9212   10.455   2.6681   13.976   2.7686   31.414   4.2466   36.530   3.7895 -5.115950 5.691592 
1 1 1   -6    3    1 o   89.050   1.4846   79.396   2.6420   83.097   3.7399   75.710   3.7327   91.124   2.0521   86.976   2.1458 4.147934 2.969121 
1 1 1   -6    3    2 o   65.520   1.7820   43.131   2.3265   39.698   3.3357   46.383   3.2465   62.968   2.6487   68.072   2.3846 -5.103596 3.564029 
1 1 1   -6    3    3 o  129.499   1.6072  167.812   4.1613  166.868   5.8016  168.812   5.9719  129.125   2.2465  129.872   2.2991 -0.7474518 3.214478 
1 1 1   -6    3    4 o   77.203   1.6919   59.770   2.6073   63.298   3.6576   56.125   3.7175   79.527   2.2996   74.880   2.4823 4.646278 3.383809 
1 1 1   -6    3    5 o   45.449   2.5749   20.815   2.3255   21.937   3.1703   19.507   3.4215   46.790   3.3878   44.109   3.8785 2.681511 5.149732 
1 1 1   -6    3    6 o  187.931   2.1178  353.773   7.9595  357.080   11.247  350.455   11.266  188.813   2.9782  187.049   3.0116 1.763214 4.235531 
1 1 1   -6    3    7 o   58.928   2.1328   34.826   2.5069   31.723   3.5279   37.991   3.5629   56.269   3.1349   61.587   2.8926 -5.317970 4.265517 
1 1 1   -6    3    8 o   73.617   1.7529   54.350   2.5771   57.418   3.6309   51.236   3.6586   75.717   2.3977   71.517   2.5578 4.199959 3.505899 
1 1 1   -6    3    9 o   82.648   1.6831   68.452   2.7821   68.897   3.9338   68.008   3.9352   82.917   2.3721   82.379   2.3885 0.5376434 3.366296 
1 1 1   -6    3   10 o  140.467   1.7531  197.844   4.9242  193.766   6.9654  201.919   6.9623  139.016   2.5052  141.918   2.4529 -2.902328 3.506145 
1 1 1   -6    3   11 o   62.459   2.0475   39.337   2.5505   35.994   3.6090   42.673   3.6050   59.785   3.0183   65.133   2.7674 -5.347706 4.094982 
1 1 1   -6    3   12 o   50.952   2.2894   26.190   2.3318   25.406   3.2372   27.036   3.3618   50.162   3.2267   51.742   3.2486 -1.580067 4.578743 
1 1 1   -6    3   13 f   42.782   2.5353   18.768   2.1417   20.753   2.9181   16.450   3.1533   45.318   3.2195   40.247   3.9174 5.071030 5.070640 
1 1 1   -6    3   14 o   20.384   4.3428   4.4057   1.9151   4.3019   2.7600   4.5021   2.6596   20.203   6.2215   20.565   6.0606 -0.3611507 8.685516 
1 1 1   -6    3   15 o   20.981   4.2724   4.7865   2.1206   1.4300   3.2271   7.3371   2.8132   15.984   6.4753   25.978   5.5752 -9.994776 8.544732 
1 1 1   -6    3   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    4    1 o   98.806   1.5318   97.686   3.0237   98.129   4.3846   97.284   4.1752   99.018   2.2141   98.594   2.1174 0.4236526 3.063555 
1 1 1   -6    4    2 o  212.802   2.2922  453.646   9.7554  453.520   13.831  453.772   13.762  212.771   3.2502  212.832   3.2330 -0.6108093E-01 4.584343 
1 1 1   -6    4    3 o   70.962   1.7652   50.416   2.5046   51.148   3.5218   49.666   3.5627   71.484   2.4634   70.439   2.5289 1.044548 3.530359 
1 1 1   -6    4    4 o   46.949   2.4416   22.152   2.2821   19.704   3.2263   24.603   3.2286   44.340   3.6381   49.558   3.2574 -5.217876 4.883275 
1 1 1   -6    4    5 o   93.094   1.5634   86.776   2.9096   84.159   4.1293   89.356   4.1005   91.698   2.2516   94.490   2.1698 -2.791779 3.126896 
1 1 1   -6    4    6 o  187.036   2.0924  350.368   7.8257  348.420   10.955  352.397   11.183  186.507   2.9368  187.564   2.9812 -1.056763 4.184759 
1 1 1   -6    4    7 o   54.556   2.1605   29.852   2.3508   30.327   3.2222   29.312   3.4375   55.025   2.9279   54.088   3.1777 0.9369583 4.320926 
1 1 1   -6    4    8 o   92.399   1.6027   85.502   2.9617   86.032   4.1788   84.967   4.1982   92.688   2.2543   92.111   2.2789 0.5769119 3.205472 
1 1 1   -6    4    9 o  140.097   1.7599  196.749   4.9310  195.512   6.9681  197.991   6.9789  139.655   2.4948  140.539   2.4829 -0.8841095 3.519756 
1 1 1   -6    4   10 o  125.020   1.6738  156.674   4.1847  154.401   5.9221  158.941   5.9141  124.112   2.3858  125.928   2.3482 -1.816093 3.347547 
1 1 1   -6    4   11 o   35.968   3.2592   13.167   2.3433   13.567   3.3011   12.761   3.3270   36.530   4.5183   35.405   4.6984 1.124676 6.518492 
1 1 1   -6    4   12 o   53.735   2.3337   28.925   2.4976   32.620   3.7197   25.892   3.3703   56.839   3.2721   50.630   3.3283 6.208576 4.667382 
1 1 1   -6    4   13 o   40.067   2.8061   16.360   2.2071   16.624   2.8737   15.981   3.4464   40.523   3.5457   39.610   4.3504 0.9135399 5.612286 
1 1 1   -6    4   14 o   19.613   4.3029   3.9211   2.0032   5.8141   2.7208   1.6803   2.9601   23.212   5.8571   16.013   6.3051 7.199425 8.605754 
1 1 1   -6    4   15 o   24.777   3.8625   6.6007   1.9458   3.8726   2.6952   9.5701   2.8119   19.170   6.1858   30.384   4.6273 -11.21415 7.725016 
1 1 1   -6    5    1 o  201.081   2.2397  405.099   8.9978  402.856   13.006  407.158   12.461  200.539   3.2429  201.622   3.0901 -1.083817 4.479383 
1 1 1   -6    5    2 o   98.904   1.5691   97.884   3.1036   96.976   4.3541   98.821   4.4249   98.438   2.2116   99.370   2.2265 -0.9311981 3.138230 
1 1 1   -6    5    3 o   40.782   2.7382   16.720   2.2252   15.162   3.1614   18.250   3.1326   38.889   4.0646   42.676   3.6703 -3.786297 5.476479 
1 1 1   -6    5    4 o   38.947   2.8564   15.290   2.2110   17.103   3.1075   13.431   3.1464   41.305   3.7617   36.590   4.2995 4.714767 5.712832 
1 1 1   -6    5    5 o   99.485   2.2214   98.098   4.2090   95.816   5.1820  102.523   7.2154   97.827   2.6485  101.143   3.5669 -3.316689 4.442715 
1 1 1   -6    5    6 o  116.649   1.6366  136.195   3.8169  135.474   5.3221  136.959   5.4769  116.332   2.2875  116.965   2.3413 -0.6327972 3.273232 
1 1 1   -6    5    7 o  132.232   1.6817  175.033   4.4447  174.601   6.1737  175.497   6.4040  132.066   2.3374  132.399   2.4184 -0.3332977 3.363364 
1 1 1   -6    5    8 o   25.466   4.7128   6.7656   2.4253   7.4668   3.5842   6.1734   3.2940   26.636   6.7233   24.295   6.6060 2.340984 9.425636 
1 1 1   -6    5    9 f  121.649   1.6522  148.447   4.0159  154.974   5.6545  141.804   5.7043  124.357   2.2735  118.942   2.3980 5.415337 3.304390 
1 1 1   -6    5   10 o   61.012   2.0446   37.754   2.4637   40.559   3.3149   34.292   3.6823   63.592   2.6064   58.433   3.1509 5.159042 4.089187 
1 1 1   -6    5   11 o   15.223   4.3583   0.3947   2.1478  -1.4044   2.8415   2.7926   3.2805   12.162   5.4932   18.283   6.7679 -6.121497 8.716614 
1 1 1   -6    5   12 o   41.771   2.8697   17.752   2.3788   18.194   3.1965   17.204   3.5614   42.396   3.7698   41.146   4.3277 1.249577 5.739387 
1 1 1   -6    5   13 o   47.472   2.4065   22.759   2.2496   22.651   2.9330   22.912   3.5062   47.380   3.0951   47.564   3.6858 -0.1833611 4.812956 
1 1 1   -6    5   14 o   20.489   4.4064   4.3860   1.9894   3.4876   2.8019   5.2992   2.8250   18.760   6.3106   22.218   6.1517 -3.457870 8.812897 
1 1 1   -6    5   15 o   16.139   4.3707   2.0561   1.9893   1.3415   3.0352   2.5943   2.6339   15.498   6.2794   16.780   6.0813 -1.281373 8.741445 
1 1 1   -6    6    1 o  176.104   2.0459  311.397   7.1702  300.790   10.576  320.419   9.7540  173.308   3.0513  178.900   2.7261 -5.591415 4.091722 
1 1 1   -6    6    2 o  107.293   1.5321  115.244   3.2863  112.169   4.6660  118.272   4.6292  105.870   2.2036  108.715   2.1291 -2.844597 3.064129 
1 1 1   -6    6    3 o   92.937   1.5732   86.475   2.9228   85.105   4.1763   87.789   4.0918   92.214   2.2645   93.659   2.1844 -1.445366 3.146352 
1 1 1   -6    6    4 o   76.615   1.5729   58.581   2.3931   60.121   3.6266   57.394   3.1850   77.500   2.3397   75.730   2.1029 1.770775 3.145875 
1 1 1   -6    6    5 o  159.644   1.8484  255.184   5.9008  254.200   8.4054  256.139   8.2860  159.339   2.6376  159.949   2.5902 -0.6102600 3.696748 
1 1 1   -6    6    6 o  114.225   1.6117  130.589   3.6815  129.139   5.1560  132.097   5.2585  113.579   2.2698  114.871   2.2889 -1.292366 3.223481 
1 1 1   -6    6    7 o   80.254   1.6693   64.650   2.6660   66.328   3.6225   62.666   3.9379   81.399   2.2251   79.110   2.4889 2.289497 3.338533 
1 1 1   -6    6    8 o   46.358   2.5381   21.628   2.3467   23.137   3.2883   20.062   3.3501   48.017   3.4240   44.698   3.7475 3.319237 5.076223 
1 1 1   -6    6    9 o   71.919   1.7852   51.895   2.5658   52.820   3.5792   50.917   3.6801   72.583   2.4656   71.255   2.5824 1.328354 3.570379 
1 1 1   -6    6   10 o   96.360   1.6719   93.125   3.2219   93.616   4.5387   92.626   4.5744   96.618   2.3488   96.102   2.3800 0.5159683 3.343799 
1 1 1   -6    6   11 f   69.446   1.7259   48.623   2.3883   51.561   3.3105   45.433   3.4489   71.658   2.3099   67.233   2.5649 4.425339 3.451746 
1 1 1   -6    6   12 o   33.004   3.2936   11.118   2.1671   10.320   3.1052   11.876   3.0259   31.818   4.8797   34.190   4.4251 -2.372847 6.587288 
1 1 1   -6    6   13 o   45.046   2.4636   20.763   2.1820   22.064   2.8923   19.045   3.3243   46.757   3.0929   43.335   3.8355 3.421825 4.927166 
1 1 1   -6    6   14 o   15.959   4.4165   1.5735   2.0364   0.9380   2.6716   2.4547   3.1460   14.427   5.8745   17.491   6.5964 -3.063954 8.833029 
1 1 1   -6    6   15 o   19.155   4.2715   3.6459   1.9206   5.6557   2.8273   1.9238   2.6171   22.674   6.1001   15.635   5.9811 7.039581 8.543081 
1 1 1   -6    7    1 o  110.869   1.5446  122.996   3.4234  123.487   4.9220  122.536   4.7646  111.082   2.2155  110.656   2.1529 0.4260330 3.089224 
1 1 1   -6    7    2 o  160.411   1.9932  258.206   6.3705  264.850   8.7075  250.553   9.3447  162.647   2.6768  158.176   2.9539 4.471207 3.986339 
1 1 1   -6    7    3 o  167.950   1.9176  282.284   6.4395  290.874   9.2256  274.123   8.9925  170.441   2.7064  165.459   2.7174 4.981354 3.835234 
1 1 1   -6    7    4 o  163.798   1.9168  268.671   6.2726  267.839   9.0775  269.432   8.6775  163.550   2.7752  164.045   2.6449 -0.4954224 3.833634 
1 1 1   -6    7    5 o   96.029   1.5874   92.297   3.0486   90.927   4.2956   93.689   4.3274   95.310   2.2535   96.748   2.2364 -1.437561 3.174868 
1 1 1   -6    7    6 o  109.326   1.5738  119.616   3.4407  116.921   4.8307  122.390   4.9017  108.077   2.2349  110.576   2.2164 -2.499580 3.147569 
1 1 1   -6    7    7 o  141.716   1.7471  201.136   4.9516  203.888   7.0092  198.394   6.9960  142.685   2.4562  140.747   2.4853 1.937851 3.494213 
1 1 1   -6    7    8 o   52.300   2.3209   27.283   2.4170   25.802   3.2396   29.141   3.6299   50.714   3.1940   53.885   3.3681 -3.171165 4.641778 
1 1 1   -6    7    9 o   68.896   1.8633   47.593   2.5640   48.065   3.7330   47.171   3.5277   69.215   2.6967   68.578   2.5721 0.6364059 3.726623 
1 1 1   -6    7   10 o   44.149   2.5239   19.919   2.1901   23.748   3.0658   15.928   3.1299   48.581   3.1553   39.718   3.9401 8.862629 5.047835 
1 1 1   -6    7   11 o   59.370   2.0313   35.552   2.4047   36.915   3.3163   34.041   3.4920   60.590   2.7367   58.150   3.0025 2.439262 4.062611 
1 1 1   -6    7   12 o   21.824   4.4017   5.0340   2.0155   4.8739   2.8238   5.2002   2.8777   21.500   6.2158   22.147   6.2341 -0.6469707 8.803425 
1 1 1   -6    7   13 o   15.944   4.3201   1.8620   1.9371   2.3714   2.7140   1.3329   2.7658   16.708   6.1615   15.180   6.0573 1.527766 8.640260 
1 1 1   -6    7   14 o   36.492   2.8656   13.378   2.0744   11.433   2.7556   15.921   3.1513   33.466   4.1170   39.517   3.9872 -6.051167 5.731295 
1 1 1   -6    7   15 o   41.191   2.4296   17.356   1.9823   17.733   2.6446   16.873   2.9945   41.763   3.1662   40.619   3.6861 1.143711 4.859274 
1 1 1   -6    8    1 o  152.777   1.8682  233.669   5.7070  240.692   8.1141  226.794   8.0286  155.051   2.6166  150.504   2.6672 4.546448 3.736390 
1 1 1   -6    8    2 o   80.854   1.5934   65.447   2.5753   64.940   3.6939   65.926   3.5923   80.548   2.2930   81.160   2.2131 -0.6117859 3.186761 
1 1 1   -6    8    3 o  147.142   1.7505  216.603   5.1495  221.358   7.4134  212.169   7.1582  148.701   2.4927  145.584   2.4584 3.117096 3.501085 
1 1 1   -6    8    4 o   73.407   1.7255   53.950   2.5329   53.299   3.5986   54.591   3.5659   72.967   2.4659   73.848   2.4144 -0.8807831 3.451059 
1 1 1   -6    8    5 o   99.785   1.5966   99.732   3.1841   95.788   4.5142  103.637   4.4919   97.819   2.3074  101.752   2.2073 -3.933510 3.193177 
1 1 1   -6    8    6 o   55.515   1.9105   31.350   2.0698   28.385   3.2168   33.444   2.7038   53.230   3.0216   57.800   2.3389 -4.569836 3.821062 
1 1 1   -6    8    7 o  213.013   2.3523  455.113   10.021  458.710   14.213  451.556   14.133  213.851   3.3230  212.176   3.3304 1.675537 4.704667 
1 1 1   -6    8    8 f   91.632   1.6571   84.345   3.0221   86.524   4.1078   81.774   4.4620   92.936   2.2100   90.328   2.4699 2.607452 3.314272 
1 1 1   -6    8    9 o   94.720   1.6188   89.947   3.0578   90.177   4.1711   89.681   4.4958   94.859   2.1986   94.580   2.3767 0.2786560 3.237667 
1 1 1   -6    8   10 o   37.677   2.8001   14.281   2.0832   11.381   2.8420   17.647   3.0624   33.534   4.2376   41.820   3.6614 -8.286411 5.600255 
1 1 1   -6    8   11 o   25.941   3.9345   7.1531   1.9784   7.0970   2.7239   7.2158   2.8783   25.856   5.4391   26.026   5.6866 -0.1703262 7.869019 
1 1 1   -6    8   12 o   39.664   2.6051   15.930   2.0437   16.051   2.7032   15.768   3.1224   39.874   3.3896   39.454   3.9569 0.4196243 5.210278 
1 1 1   -6    8   13 o   30.501   3.5619   9.7895   2.1010   8.9918   3.1137   10.456   2.8468   29.031   5.5610   31.971   4.4522 -2.939547 7.123708 
1 1 1   -6    8   14 o   74.146   1.7028   55.193   2.5174   52.713   3.4027   58.191   3.7415   72.327   2.3523   75.965   2.4627 -3.637558 3.405596 
1 1 1   -6    8   15 o   14.506   4.1496   1.1026   1.8486   0.8603   2.4378   1.4305   2.8357   13.700   5.6006   15.311   6.1246 -1.610247 8.299196 
1 1 1   -6    9    1 o  139.234   1.7262  194.081   4.8005  194.431   6.6227  193.693   6.9682  139.370   2.3760  139.098   2.5048 0.2722321 3.452417 
1 1 1   -6    9    2 o  135.227   1.6640  182.892   4.4976  187.089   6.4981  179.032   6.2314  136.714   2.3765  133.740   2.3297 2.973618 3.327955 
1 1 1   -6    9    3 o  171.817   1.9745  295.341   6.7765  300.716   9.8682  290.545   9.3219  173.290   2.8473  170.343   2.7362 2.946854 3.948933 
1 1 1   -6    9    4 o   45.578   2.2037   21.306   1.8749   19.392   3.2279   22.281   2.3032   43.980   3.6697   47.176   2.4411 -3.195408 4.407471 
1 1 1   -6    9    5 o  149.405   1.8047  223.323   5.3881  219.182   7.4432  227.882   7.8097  147.954   2.5154  150.856   2.5885 -2.901978 3.609340 
1 1 1   -6    9    6 o  134.366   1.6932  180.700   4.5479  182.861   6.5496  178.688   6.3199  135.140   2.4233  133.593   2.3654 1.546707 3.386332 
1 1 1   -6    9    7 o   62.543   2.0205   39.400   2.5089   41.056   3.3941   37.404   3.7254   64.010   2.6512   61.076   3.0498 2.934101 4.041081 
1 1 1   -6    9    8 o  181.612   2.0863  330.981   7.5776  327.445   10.682  334.562   10.751  180.634   2.9568  182.590   2.9440 -1.955276 4.172533 
1 1 1   -6    9    9 o   62.958   2.0059   39.686   2.5229   37.958   3.4704   41.624   3.6743   61.509   2.8211   64.408   2.8523 -2.898872 4.011771 
1 1 1   -6    9   10 o  105.762   1.6024  112.510   3.3771  115.118   4.6154  109.505   4.9546  107.103   2.1546  104.420   2.3724 2.683022 3.204830 
1 1 1   -6    9   11 o   21.795   4.4777   4.8992   2.1053   3.5105   2.8531   6.5593   3.1194   18.903   6.3680   24.688   6.2967 -5.785315 8.955446 
1 1 1   -6    9   12 o   24.133   3.9415   6.1217   1.9576   8.6324   2.8057   3.7397   2.7328   29.058   4.8276   19.208   6.2317 9.850315 7.882914 
1 1 1   -6    9   13 o   49.276   2.2534   24.449   2.2142   23.072   2.9938   26.112   3.2899   47.761   3.1341   50.791   3.2386 -3.029987 4.506807 
1 1 1   -6    9   14 o   48.598   2.2980   23.954   2.2240   26.798   3.1746   21.213   3.1165   51.465   3.0843   45.731   3.4075 5.734005 4.596033 
1 1 1   -6    9   15 o   62.063   1.8884   38.912   2.3337   44.006   3.3633   34.182   3.2408   66.007   2.5476   58.118   2.7881 7.888977 3.776796 
1 1 1   -6   10    1 o  209.642   2.3045  440.291   9.6613  441.142   13.773  439.467   13.556  209.838   3.2818  209.445   3.2361 0.3932648 4.609000 
1 1 1   -6   10    2 o  116.416   1.5442  135.632   3.5937  141.526   5.1141  129.882   5.0510  118.916   2.1503  113.916   2.2170 5.000183 3.088480 
1 1 1   -6   10    3 o  137.630   1.7043  189.447   4.6882  194.380   6.7817  184.932   6.4884  139.342   2.4335  135.917   2.3869 3.425888 3.408666 
1 1 1   -6   10    4 o  108.450   1.5898  117.844   3.4449  114.297   4.9309  121.226   4.8148  106.851   2.3074  110.048   2.1876 -3.197197 3.179540 
1 1 1   -6   10    5 o   88.526   1.5782   78.433   2.7940   79.335   3.9818   77.557   3.9217   89.027   2.2363   88.024   2.2276 1.003204 3.156449 
1 1 1   -6   10    6 o   33.266   3.3743   11.125   2.2408   10.214   3.1257   12.089   3.2140   31.860   4.9054   34.673   4.6348 -2.812714 6.748650 
1 1 1   -6   10    7 o   35.720   3.1414   12.944   2.2250   14.444   3.0891   11.327   3.2074   37.906   4.0748   33.534   4.7822 4.371365 6.282766 
1 1 1   -6   10    8 o  100.378   1.6370  101.055   3.2794  101.980   4.5050  100.013   4.7830  100.875   2.2330   99.880   2.3944 0.9941101 3.274040 
1 1 1   -6   10    9 o   75.512   1.7188   57.206   2.5756   57.316   3.4369   57.065   3.8898   75.609   2.2728   75.415   2.5789 0.1940536 3.437510 
1 1 1   -6   10   10 o   45.623   2.5020   20.938   2.2761   19.931   3.0766   22.156   3.3828   44.426   3.4627   46.820   3.6126 -2.394455 5.004069 
1 1 1   -6   10   11 o   23.384   3.8757   6.2190   1.9989   9.3995   2.6046   1.6609   3.1180   30.412   4.2822   16.355   6.4611 14.05664 7.751354 
1 1 1   -6   10   12 o   18.019   4.6081   2.8479   2.1822   3.8517   2.8999   1.5373   3.3136   19.537   6.4200   16.501   6.6123 3.036247 9.216223 
1 1 1   -6   10   13 o   15.874   4.3909   1.4524   2.0707   0.2399   2.8198   2.8715   3.0506   13.801   5.8600   17.947   6.5407 -4.146528 8.781841 
1 1 1   -6   10   14 o   64.931   1.8933   42.830   2.4385   44.902   3.2962   40.325   3.6243   66.724   2.4700   63.139   2.8701 3.585590 3.786600 
1 1 1   -6   10   15 o   28.824   3.2419   8.6715   1.8676   8.7682   2.6041   8.5691   2.6799   29.014   4.4876   28.633   4.6797 0.3812637 6.483703 
1 1 1   -6   11    1 o  196.794   2.1854  388.057   8.5999  394.617   12.119  381.404   12.206  198.474   3.0530  195.115   3.1278 3.359589 4.370825 
1 1 1   -6   11    2 o  200.051   2.2160  400.834   8.8638  407.072   12.714  394.934   12.364  201.563   3.1538  198.540   3.1138 3.022873 4.431944 
1 1 1   -6   11    3 o  179.635   2.0715  323.428   7.4368  328.586   10.374  317.974   10.667  181.117   2.8638  178.154   2.9937 2.962830 4.142903 
1 1 1   -6   11    4 o  122.651   1.6200  150.446   3.9719  155.393   5.7248  145.855   5.5152  124.593   2.2974  120.710   2.2845 3.883568 3.239902 
1 1 1   -6   11    5 o  115.245   1.5750  133.029   3.6283  129.089   5.1566  136.894   5.1061  113.551   2.2706  116.938   2.1832 -3.387665 3.149945 
1 1 1   -6   11    6 o   39.954   2.8753   16.332   2.2494   19.615   3.1287   12.820   3.2364   44.209   3.5386   35.699   4.5329 8.509766 5.750536 
1 1 1   -6   11    7 o  128.705   1.6805  166.057   4.3237  164.247   6.1903  167.781   6.0416  128.015   2.4178  129.395   2.3346 -1.379700 3.360947 
1 1 1   -6   11    8 o  102.725   1.6659  105.791   3.4225  104.729   4.8388  106.854   4.8413  102.208   2.3671  103.242   2.3446 -1.033913 3.331776 
1 1 1   -6   11    9 o   61.620   1.9211   38.013   2.3438   37.195   3.0883   39.123   3.5995   60.860   2.5372   62.379   2.8852 -1.518955 3.842102 
1 1 1   -6   11   10 o   90.268   1.5052   81.786   2.7158   80.828   3.8969   82.691   3.7868   89.748   2.1711   90.788   2.0855 -1.040428 3.010453 
1 1 1   -6   11   11 o   50.264   2.0615   25.599   2.0576   27.298   2.8111   23.638   3.0199   52.097   2.6979   48.432   3.1177 3.665054 4.122998 
1 1 1   -6   11   12 o   57.990   2.1011   34.327   2.4060   37.940   3.2770   30.102   3.5439   61.388   2.6691   54.593   3.2458 6.795025 4.202281 
1 1 1   -6   11   13 o   42.790   2.8909   18.541   2.4636   19.657   3.6932   17.646   3.3068   43.923   4.2042   41.657   3.9691 2.266129 5.781816 
1 1 1   -6   11   14 o   37.185   2.8640   14.503   2.0834   16.391   2.8064   12.185   3.1098   40.065   3.5023   34.304   4.5326 5.760101 5.728096 
1 1 1   -6   12    1 o  138.529   1.7128  192.136   4.7455  192.451   6.6936  191.818   6.7288  138.644   2.4139  138.415   2.4307 0.2293091 3.425685 
1 1 1   -6   12    2 o  174.263   2.0520  304.249   7.1438  305.433   9.8821  302.953   10.339  174.626   2.8295  173.901   2.9726 0.7248077 4.103997 
1 1 1   -6   12    3 o   53.503   2.0144   28.812   2.1446   31.359   2.9870   26.102   3.0810   55.960   2.6688   51.045   3.0180 4.915348 4.028756 
1 1 1   -6   12    4 f  184.541   2.0752  340.943   7.6565  353.479   10.987  329.108   10.675  187.837   2.9246  181.244   2.9450 6.593231 4.150490 
1 1 1   -6   12    5 o   52.543   2.2499   27.577   2.3595   25.482   3.2285   29.980   3.4569   50.408   3.2023   54.678   3.1612 -4.270313 4.499768 
1 1 1   -6   12    6 o   53.732   2.2409   28.959   2.4052   29.071   3.4920   28.858   3.3176   53.827   3.2437   53.637   3.0926 0.1893730 4.481748 
1 1 1   -6   12    7 o   54.216   2.0971   29.464   2.2707   28.802   3.1162   30.214   3.3157   53.571   2.9084   54.861   3.0220 -1.289291 4.194202 
1 1 1   -6   12    8 o   81.283   1.6726   66.022   2.7048   64.338   3.6233   68.142   4.0650   80.124   2.2611   82.442   2.4654 -2.318001 3.345215 
1 1 1   -6   12    9 o   59.497   1.9600   35.755   2.3172   31.131   3.2787   40.370   3.2755   55.615   2.9476   63.379   2.5840 -7.764664 3.919930 
1 1 1   -6   12   10 o   66.085   1.7261   43.874   2.2767   43.436   3.1149   44.377   3.3359   65.742   2.3691   66.429   2.5109 -0.6872482 3.452106 
1 1 1   -6   12   11 o   41.690   2.6294   17.888   2.0777   16.567   3.4830   18.618   2.5888   40.393   4.3114   42.988   3.0111 -2.594898 5.258758 
1 1 1   -6   12   12 o   23.932   4.5752   6.0641   2.2101   7.0728   3.4997   5.3950   2.8504   25.481   6.7561   22.384   6.1715 3.096498 9.150495 
1 1 1   -6   12   13 o   17.043   4.5537   2.2555   2.1240   1.6308   2.8542   3.0307   3.1796   15.729   6.1919   18.357   6.6788 -2.627625 9.107489 
1 1 1   -6   12   14 o   46.230   2.2601   21.763   2.0845   23.652   2.9615   19.908   2.9346   48.251   3.0688   44.210   3.3189 4.041672 4.520288 
1 1 1   -6   13    1 o  101.371   1.5367  102.866   3.1149  100.621   4.4044  105.113   4.4058  100.263   2.1964  102.479   2.1496 -2.215347 3.073304 
1 1 1   -6   13    2 o  168.345   1.9392  284.128   6.5168  278.288   9.4542  289.415   8.9951  166.686   2.8359  170.003   2.6456 -3.317474 3.878351 
1 1 1   -6   13    3 o  166.307   1.9202  276.806   6.3840  287.077   9.1766  267.172   8.8870  169.295   2.7103  163.319   2.7207 5.975586 3.840303 
1 1 1   -6   13    4 o   66.992   1.5720   44.856   2.1035   46.501   3.0711   43.404   2.8869   68.145   2.2534   65.839   2.1924 2.306007 3.143933 
1 1 1   -6   13    5 o   99.712   1.6679   99.588   3.3262   99.096   4.6879  100.087   4.7202   99.464   2.3566   99.960   2.3610 -0.4958344 3.335850 
1 1 1   -6   13    6 o   33.359   3.5518   11.689   2.2429   13.140   2.9766   9.7829   3.4117   36.128   4.1196   30.590   5.7871 5.537868 7.103632 
1 1 1   -6   13    7 o   72.276   1.7861   52.737   2.5517   54.978   3.4039   49.862   3.8556   74.058   2.2981   70.493   2.7347 3.565315 3.572122 
1 1 1   -6   13    8 o   58.606   1.8976   34.312   2.2183   31.528   3.0150   37.597   3.2753   56.028   2.6906   61.184   2.6766 -5.156021 3.795231 
1 1 1   -6   13    9 o   14.716   4.2228   0.8904   1.9801   1.7904   2.6565  -0.2347   2.9701   15.738   6.0243   13.695   5.9190 2.042660 8.445582 
1 1 1   -6   13   10 o  112.433   1.6473  126.995   3.7018  120.570   5.1868  133.665   5.2848  109.527   2.3678  115.340   2.2910 -5.812927 3.294685 
1 1 1   -6   13   11 o   27.051   5.2049   8.1619   2.7798   8.7349   3.3191   6.8158   5.0874   28.536   6.0048   25.566   8.5033 2.969753 10.40981 
1 1 1   -6   13   12 o   32.684   3.6494   11.317   2.2803   8.9052   3.2447   13.670   3.2054   28.803   5.8362   36.566   4.3830 -7.762720 7.298798 
1 1 1   -6   13   13 o   43.704   2.5228   19.270   2.1965   17.741   2.9529   21.165   3.2866   41.785   3.5334   45.624   3.6018 -3.839474 5.045580 
1 1 1   -6   13   14 o   38.187   2.6073   14.940   1.9841   16.068   2.7734   13.758   2.8397   39.709   3.4922   36.666   3.8724 3.043262 5.214502 
1 1 1   -6   14    1 o  159.433   1.8807  254.628   5.9967  256.839   8.4724  252.409   8.4887  160.128   2.6455  158.738   2.6738 1.389816 3.761387 
1 1 1   -6   14    2 o  164.942   1.9484  272.556   6.4270  274.810   9.1577  270.368   9.0222  165.613   2.7648  164.271   2.7461 1.341827 3.896816 
1 1 1   -6   14    3 o   82.811   1.5788   68.517   2.6097   71.021   3.8382   66.365   3.5589   84.212   2.2789   81.410   2.1858 2.801926 3.157684 
1 1 1   -6   14    4 o  101.795   1.5793  102.907   3.2008  113.429   4.8113   94.551   4.2872  106.422   2.2605   97.167   2.2061 9.255333 3.158574 
1 1 1   -6   14    5 o   61.871   2.1208   38.434   2.6226   37.472   3.7470   39.358   3.6719   61.107   3.0659   62.635   2.9312 -1.528316 4.241645 
1 1 1   -6   14    6 o   16.135   4.4823   1.4296   2.1559   2.4804   3.0263   0.3469   3.0720   17.574   6.5013   14.697   6.1722 2.876572 8.964537 
1 1 1   -6   14    7 o   91.396   1.5980   83.792   2.9172   88.683   4.1224   78.887   4.1286   94.075   2.1910   88.716   2.3269 5.359329 3.196091 
1 1 1   -6   14    8 o   53.626   1.9023   28.747   2.0135   27.968   2.6264   29.858   3.1360   52.769   2.4885   54.483   2.8779 -1.714371 3.804651 
1 1 1   -6   14    9 o   77.524   1.6916   60.265   2.6202   56.850   3.6264   63.994   3.7899   75.227   2.4103   79.820   2.3740 -4.592590 3.383136 
1 1 1   -6   14   10 o  105.121   1.7673  111.082   3.6972  110.749   5.5056  111.355   4.9895  104.951   2.6230  105.290   2.3694 -0.3393402 3.534695 
1 1 1   -6   14   11 o   29.330   4.0481   9.1223   2.3138   6.8953   3.2585   11.387   3.2862   25.292   6.4266   33.368   4.9241 -8.076241 8.096148 
1 1 1   -6   14   12 o   60.338   1.9005   35.751   2.2573   42.325   3.6046   31.510   2.8953   64.763   2.7829   55.914   2.5891 8.849426 3.801056 
1 1 1   -6   14   13 o   39.917   2.5999   16.016   2.0565   14.663   2.6947   17.902   3.1823   37.953   3.5501   41.881   3.7991 -3.928719 5.199710 
1 1 1   -6   14   14 o   21.091   4.1936   4.9740   1.8934   6.0889   2.4954   3.4610   2.9069   23.632   5.3961   18.551   6.4210 5.080866 8.387274 
1 1 1   -6   15    1 o  173.947   2.0456  303.296   7.1111  303.585   10.265  303.029   9.8607  174.018   2.9493  173.875   2.8356 0.1429749 4.091287 
1 1 1   -6   15    2 o   59.506   1.8129   35.487   2.1568   35.867   3.0202   35.091   3.0809   59.834   2.5238   59.179   2.6031 0.6548538 3.625707 
1 1 1   -6   15    3 o   47.623   2.1223   22.750   2.0204   23.038   2.8259   22.449   2.8898   47.933   2.9477   47.312   3.0540 0.6217079 4.244523 
1 1 1   -6   15    4 o   52.208   2.1323   27.436   2.2168   28.467   3.0335   26.255   3.2475   53.274   2.8471   51.143   3.1749 2.131031 4.264543 
1 1 1   -6   15    5 o   91.583   1.7710   84.305   3.2358   88.269   4.4930   80.034   4.6640   93.836   2.3941   89.331   2.6105 4.505424 3.542082 
1 1 1   -6   15    6 o   44.857   2.6155   20.242   2.3453   19.451   3.3091   21.041   3.3244   43.971   3.7629   45.742   3.6338 -1.771389 5.231030 
1 1 1   -6   15    7 o  107.792   1.6208  116.408   3.4875  119.225   5.1168  113.963   4.7661  108.999   2.3472  106.584   2.2358 2.415131 3.241625 
1 1 1   -6   15    8 o   32.600   3.3557   11.183   2.0562   14.543   2.9225   7.8884   2.8936   37.906   3.8548   27.294   5.4938 10.61250 6.711329 
1 1 1   -6   15    9 o   12.407   3.9177  -1.5505   2.0702   0.2833   2.8546  -3.5851   3.0069   14.003   5.9185   10.811   5.1348 3.191952 7.835499 
1 1 1   -6   15   10 o   80.835   1.7664   65.742   2.8507   66.400   3.9284   65.010   4.1432   81.277   2.4167   80.393   2.5768 0.8835678 3.532740 
1 1 1   -6   15   11 o   15.452   4.3462   1.3545   2.0511   2.2631   2.7142   0.1446   3.1319   16.511   6.1471   14.394   6.1456 2.117005 8.692317 
1 1 1   -6   15   12 o   12.232   3.6871  -0.7362   1.8004  -4.6497   2.9922   1.4845   2.2540   10.070   4.8688   14.394   5.5384 -4.323903 7.374243 
1 1 1   -6   15   13 o   59.902   1.8892   35.885   2.2497   31.753   2.9992   41.201   3.4017   56.006   2.6776   63.799   2.6659 -7.793304 3.778461 
1 1 1   -6   16    1 o   89.121   1.7689   81.434   2.6976   76.032   5.3943   83.235   3.1151   87.054   3.0982   91.188   1.7081 -4.134018 3.537871 
1 1 1   -6   16    2 o   26.039   3.8596   7.1088   1.9450   7.1157   2.7143   7.1015   2.7885   26.064   5.3898   26.014   5.5261 0.4983711E-01 7.719284 
1 1 1   -6   16    3 o   76.075   1.5483   58.042   2.3534   60.291   3.3031   55.723   3.3538   77.577   2.1289   74.573   2.2487 3.004547 3.096603 
1 1 1   -6   16    4 o  155.878   1.8777  243.787   5.8455  242.580   8.4850  244.877   8.0645  155.498   2.7283  156.259   2.5805 -0.7613525 3.755366 
1 1 1   -6   16    5 o   96.522   1.6204   93.598   3.1170   96.426   4.2727   90.380   4.5574   98.095   2.1778   94.949   2.3999 3.146248 3.240754 
1 1 1   -6   16    6 o  125.894   1.7208  159.279   4.3238  164.463   5.9884  153.634   6.2496  128.053   2.3383  123.735   2.5254 4.318222 3.441677 
1 1 1   -6   16    7 o   41.292   2.6324   17.319   2.1624   18.455   2.9776   16.051   3.1455   42.759   3.4818   39.824   3.9492 2.935234 5.264886 
1 1 1   -6   16    8 o  100.253   1.6295  100.881   3.2656  105.357   4.6724   96.606   4.5660  102.431   2.2808   98.076   2.3278 4.354530 3.258903 
1 1 1   -6   16    9 o   68.370   1.7824   46.985   2.4367   47.032   3.4105   46.937   3.4827   68.408   2.4928   68.332   2.5484 0.7661438E-01 3.564858 
1 1 1   -6   16   10 o   26.198   4.4141   7.4835   2.2504   6.8054   3.5744   7.9288   2.8966   25.095   6.9075   27.302   5.4977 -2.207365 8.828279 
1 1 1   -6   16   11 o   71.813   1.8691   51.996   2.6844   52.691   3.8130   51.314   3.7800   72.290   2.6373   71.336   2.6494 0.9534988 3.738285 
1 1 1   -6   16   12 o   37.491   2.5791   13.708   1.8886   17.224   3.1071   11.648   2.3785   41.122   3.7778   33.860   3.5123 7.262562 5.158280 
1 1 1   -6   16   13 o   65.205   1.8057   42.896   2.3529   44.837   3.4098   41.132   3.2508   66.609   2.5596   63.801   2.5477 2.808052 3.611375 
1 1 1   -6   17    1 o  153.882   2.1298  236.811   5.6164  239.430   11.435  235.978   6.4477  154.291   3.7057  153.474   2.1006 0.8174896 4.259679 
1 1 1   -6   17    2 o  122.186   1.8426  153.095   3.9016  142.957   7.6551  156.653   4.5348  119.300   3.2084  125.072   1.8129 -5.772614 3.685111 
1 1 1   -6   17    3 o   44.880   2.4459   20.251   2.1942   20.300   3.1568   20.205   3.0521   44.929   3.5131   44.831   3.4039 0.9748077E-01 4.891714 
1 1 1   -6   17    4 o   61.788   1.8957   38.297   2.3425   37.883   3.3203   38.707   3.3052   61.454   2.7015   62.122   2.6602 -0.6676559 3.791430 
1 1 1   -6   17    5 o   73.015   1.7674   53.532   2.5777   54.614   3.5787   52.365   3.7158   73.789   2.4250   72.240   2.5719 1.548843 3.534826 
1 1 1   -6   17    6 o   56.751   1.9736   33.047   2.1917   36.980   2.9345   28.086   3.2958   60.686   2.4178   52.816   3.1201 7.870403 3.947230 
1 1 1   -6   17    7 o   73.064   1.5893   53.503   2.3196   51.992   3.1881   55.203   3.3813   71.974   2.2148   74.155   2.2799 -2.181656 3.178540 
1 1 1   -6   17    8 o   59.185   2.1930   35.215   2.5663   36.147   3.9604   34.541   3.3694   59.822   3.3102   58.549   2.8774 1.272541 4.385970 
1 1 1   -6   17    9 o   54.336   2.4136   29.734   2.6141   30.881   3.8862   28.786   3.5328   55.273   3.5154   53.399   3.3080 1.874649 4.827104 
1 1 1   -6   17   10 o   41.080   3.0654   17.235   2.4164   24.189   3.5769   11.397   3.2773   48.831   3.6625   33.329   4.9166 15.50283 6.130838 
1 1 1   -6   17   11 o   33.053   3.3647   11.196   2.2100   12.871   3.1742   9.6203   3.0787   35.499   4.4708   30.606   5.0296 4.893417 6.729368 
1 1 1   -6   17   12 o   12.667   3.9122  -0.3548   1.8525  -0.0045   2.8636  -0.6068   2.4293   13.532   5.8299   11.801   5.2185 1.731379 7.824349 
1 1 1   -6   17   13 o   31.441   2.9647   10.141   1.7588   14.080   2.6629   7.0919   2.3424   37.112   3.5877   25.770   4.7208 11.34145 5.929382 
1 1 1   -6   18    1 o   18.737   4.7299   3.3314   1.8921  -1.1673   5.5338   3.9270   2.0135   18.115   7.9541   19.359   5.1207 -1.244057 9.459840 
1 1 1   -6   18    2 o   79.533   1.8337   61.929   2.3867   66.078   5.2558   60.852   2.6789   81.108   3.2400   77.959   1.7181 3.149437 3.667368 
1 1 1   -6   18    3 o  170.306   2.3143  292.255   6.8389  289.548   13.598  293.172   7.9124  169.584   4.0092  171.029   2.3132 -1.444656 4.628675 
1 1 1   -6   18    4 o   23.611   4.8817   5.8378   2.4392   5.8316   3.6803   5.8427   3.2573   23.680   7.1629   23.542   6.6345 0.1380711 9.763339 
1 1 1   -6   18    5 o   81.744   1.6557   67.065   2.7054   66.715   3.7601   67.440   3.8954   81.528   2.3060   81.960   2.3764 -0.4326019 3.311342 
1 1 1   -6   18    6 o   48.266   1.9550   23.365   1.8803   26.351   2.7354   20.691   2.5889   51.190   2.6718   45.343   2.8548 5.846916 3.910061 
1 1 1   -6   18    7 o   46.773   2.2640   22.339   2.0907   24.268   2.8246   20.001   3.1094   49.074   2.8778   44.471   3.4959 4.603352 4.528088 
1 1 1   -6   18    8 o   91.144   1.7177   83.513   3.1273   84.659   4.3342   82.269   4.5167   91.808   2.3605   90.479   2.4960 1.328751 3.435389 
1 1 1   -6   18    9 o   68.738   2.3394   46.886   2.8935   45.804   3.3974   49.743   5.5215   67.472   2.5176   70.004   3.9437 -2.531494 4.678837 
1 1 1   -6   18   10 o   46.634   2.1818   21.963   2.0296   21.623   2.7631   22.360   2.9911   46.260   2.9865   47.009   3.1815 -0.7489586 4.363603 
1 1 1   -6   18   11 o   26.719   4.2245   7.8790   2.2399   5.9625   3.4085   9.3359   2.9718   23.390   6.8507   30.049   4.9449 -6.658842 8.448913 
1 1 1   -6   18   12 o   51.219   2.1733   26.181   2.2046   31.768   3.3659   21.983   2.9174   55.936   3.0087   46.501   3.1370 9.435455 4.346602 
1 1 1   -6   19    1 o   26.484   4.3215   5.6461   1.7973   10.892   4.4949   4.6477   1.9609   31.950   7.2058   21.019   4.7726 10.93129 8.642947 
1 1 1   -6   19    2 o  102.697   1.7634  106.493   3.2786  104.356   6.0797  107.370   3.8932  101.884   2.9836  103.510   1.8806 -1.625977 3.526851 
1 1 1   -6   19    3 o   46.514   2.4072   21.234   2.1013   23.435   3.7549   20.230   2.5354   48.168   3.8977   44.860   2.8259 3.308064 4.814383 
1 1 1   -6   19    4 o   18.780   4.5939   3.3468   2.0122   2.7914   3.6497   3.5893   2.4119   18.835   7.1044   18.724   5.8262 0.1107788 9.187890 
1 1 1   -6   19    5 o   60.971   1.9497   37.829   2.1139   36.434   4.0166   38.364   2.4860   60.100   3.3416   61.841   2.0100 -1.741287 3.899493 
1 1 1   -6   19    6 o   56.040   2.2592   31.374   2.5169   36.577   3.7613   27.155   3.3869   60.217   3.1231   51.864   3.2652 8.353462 4.518319 
1 1 1   -6   19    7 o   36.926   3.2892   14.225   2.3574   10.655   3.4070   17.505   3.2652   32.275   5.2780   41.578   3.9266 -9.302402 6.578429 
1 1 1   -6   19    8 f   81.973   1.7930   67.666   2.9376   65.525   4.1811   69.754   4.1281   80.681   2.5911   83.266   2.4789 -2.585648 3.585907 
1 1 1   -6   19    9 o   77.264   1.7393   60.141   2.6784   59.670   3.9479   60.542   3.6456   76.960   2.5649   77.567   2.3500 -0.6063538 3.478689 
1 1 1   -6   19   10 o   24.329   4.5636   6.3677   2.5474   1.8492   3.7347   10.299   3.4834   17.583   7.0307   31.074   5.8202 -13.49165 9.127198 
1 1 1   -6   19   11 o   28.657   4.0241   9.3767   2.1745   6.3062   3.4676   11.367   2.7916   23.999   6.8716   33.315   4.1898 -9.315479 8.048214 
1 1 1   -6   19   12 o   37.320   2.8658   14.441   2.1007   13.250   3.2079   15.335   2.7797   35.858   4.4730   38.781   3.5838 -2.923340 5.731605 
1 1 1   -6   20    1 o   33.235   3.6741   10.533   1.7459   12.870   4.5013   10.120   1.8942   34.764   6.7136   31.707   2.9871 3.057220 7.348182 
1 1 1   -6   20    2 o   25.210   4.6171   6.8696   2.1005   5.6106   4.6191   7.1979   2.3585   23.795   8.1025   26.624   4.4292 -2.829235 9.234108 
1 1 1   -6   20    3 o   50.878   2.1771   26.433   2.0240   25.229   3.6665   26.961   2.4273   49.949   3.6702   51.806   2.3427 -1.857052 4.354139 
1 1 1   -6   20    4 f  107.969   1.8058  120.203   3.4641  110.364   6.5078  124.093   4.0921  104.681   3.1084  111.258   1.8390 -6.577271 3.611665 
1 1 1   -6   20    5 o   57.477   1.9968   34.539   2.0400   30.454   3.7843   36.213   2.4220   54.888   3.4473   60.066   2.0162 -5.177692 3.993568 
1 1 1   -6   20    6 o   13.121   3.9435  -0.5425   1.9968  -4.5021   3.3668   1.6060   2.4801   11.141   5.3339   15.101   5.8097 -3.960712 7.886913 
1 1 1   -6   20    7 o   29.534   4.9345   9.6200   2.3341   8.2286   5.6776   9.9030   2.5604   27.831   8.9777   31.236   4.0985 -3.404449 9.868956 
1 1 1   -6   20    8 o   65.051   2.6449   41.976   2.9367   44.660   6.0784   41.159   3.3542   66.158   4.5939   63.944   2.6228 2.213818 5.289848 
1 1 1   -6   20    9 o   35.460   4.5961   13.319   2.7792   13.683   5.5031   13.195   3.2200   35.031   8.0232   35.890   4.4860 -0.8591652 9.192170 
1 1 1   -6   20   10 o   50.754   2.4054   26.215   2.4374   27.585   3.4157   24.794   3.4791   52.136   3.2758   49.372   3.5233 2.763977 4.810893 
1 1 1   -6   20   11 o   42.649   2.6597   18.646   2.2554   18.812   3.0395   18.442   3.3645   42.917   3.5411   42.381   3.9694 0.5368538 5.319342 
1 1 1   -6   20   12 o   34.651   3.9238   13.305   2.2366   13.730   4.5503   13.169   2.5683   33.837   6.9625   35.466   3.6208 -1.629765 7.847696 
1 1 1   -6   21    1 o  136.688   2.1562  188.248   4.8871  187.887   10.388  188.351   5.5383  136.342   3.8097  137.034   2.0208 -0.6925507 4.312465 
1 1 1   -6   21    2 o  121.008   1.8739  147.910   3.9544  145.747   7.7912  148.660   4.5895  120.252   3.2395  121.764   1.8846 -1.511887 3.747808 
1 1 1   -6   21    3 o   68.137   2.0122   49.682   2.2958   41.314   4.5805   52.489   2.6531   63.929   3.5825   72.346   1.8336 -8.417236 4.024479 
1 1 1   -6   21    4 o   62.377   1.9115   40.079   2.1770   36.907   3.9111   41.503   2.6204   60.456   3.2346   64.298   2.0377 -3.841755 3.822973 
1 1 1   -6   21    5 o   13.258   4.0165   0.0751   1.8446  -1.2297   3.2840   0.6765   2.2295   13.409   5.9864   13.106   5.3565 0.3032045 8.032990 
1 1 1   -6   21    6 o   60.924   2.7816   39.411   2.5274   34.916   5.9713   40.392   2.7895   58.426   5.1101   63.421   2.1992 -4.994339 5.563264 
1 1 1   -6   21    7 o  139.332   2.2534  193.392   5.1095  200.488   11.243  191.545   5.7360  140.543   3.9999  138.121   2.0764 2.422363 4.506727 
1 1 1   -6   21    8 o   54.633   2.7982   28.512   2.2471   33.267   5.7859   27.668   2.4386   56.830   5.0905   52.436   2.3253 4.394543 5.596447 
1 1 1   -6   21    9 o   19.190   5.0849   2.9080   2.2399   3.5377   5.0086   2.7506   2.5042   21.308   8.2440   17.072   5.9548 4.235744 10.16972 
1 1 1   -6   21   10 o   20.654   4.9483   4.1727   2.1209   4.4330   4.6761   4.1053   2.3797   21.748   8.0743   19.560   5.7228 2.188381 9.896659 
1 1 1   -6   21   11 o   32.661   4.0621   10.542   2.1264   12.969   4.7431   9.9320   2.3789   34.151   7.1723   31.171   3.8158 2.980417 8.124175 
1 1 1   -6   22    1 o   18.903   4.2336   3.8196   1.7417   1.9123   3.5283   4.4340   2.0027   17.382   6.8711   20.424   4.9479 -3.042519 8.467159 
1 1 1   -6   22    2 o   90.424   1.7955   84.970   2.7927   76.846   5.4895   87.807   3.2439   87.270   3.1451   93.578   1.7332 -6.307907 3.591090 
1 1 1   -6   22    3 o   77.971   1.8155   61.407   2.4164   60.603   4.9162   61.663   2.7748   77.520   3.1709   78.422   1.7691 -0.9023209 3.631057 
1 1 1   -6   22    4 o   59.789   2.0511   34.306   2.1126   39.337   4.3931   32.792   2.4096   62.414   3.5194   57.164   2.1076 5.249794 4.102163 
1 1 1   -6   22    5 o   20.553   5.2270   2.3157   2.1419   7.4552   5.4738   1.3865   2.3274   26.684   8.8203   14.422   5.6115 12.26252 10.45406 
1 1 1   -6   22    6 o   29.429   4.7719   10.404   2.2072   6.7054   5.4786   11.121   2.4116   25.715   8.8232   33.142   3.6382 -7.427256 9.543836 
1 1 1   -6   22    7 o   17.833   4.9728   2.2198   2.0517   1.7395   5.3332   2.3033   2.2228   19.831   8.2181   15.835   5.6015 3.996560 9.945609 
1 1 1   -6   22    8 o   39.038   3.4875   14.133   2.1115   18.160   5.1835   13.332   2.3121   41.760   6.2062   36.316   3.1832 5.444027 6.974972 
1 1 1   -6   22    9 o   29.560   4.2756   7.4613   2.0596   13.612   4.7436   6.0325   2.2863   35.338   6.9597   23.783   4.9683 11.55459 8.551105 
1 1 1   -6   22   10 o   28.220   4.7660   7.9167   2.4730   11.786   4.6540   6.3945   2.9192   32.339   7.3591   24.100   6.0583 8.238911 9.531952 
1 1 1   -6   22   11 o   30.189   7.4044   11.613   4.4427   11.613   4.4427  ?   ?    30.189   7.4044  ?   ?       ?      ? 
1 1 1   -6   23    1 o   40.674   2.6007   17.010   1.7936   16.169   3.6449   17.279   2.0603   39.881   4.5697   41.466   2.4843 -1.584637 5.201334 
1 1 1   -6   23    2 o   36.133   2.9783   13.471   1.8417   12.795   3.6891   13.696   2.1255   35.382   5.2133   36.884   2.8813 -1.502193 5.956530 
1 1 1   -6   23    3 o   96.005   1.8856   96.147   3.1365   85.874   6.0769   99.878   3.6619   92.221   3.2948   99.788   1.8348 -7.567764 3.771230 
1 1 1   -6   23    4 o   43.525   2.4638   16.644   1.9299   25.429   3.9149   13.823   2.2182   50.040   3.9117   37.011   2.9967 13.02917 4.927688 
1 1 1   -6   23    5 o   67.678   2.4817   47.551   2.5072   44.518   6.0076   48.190   2.7589   66.069   4.5465   69.287   1.9909 -3.218796 4.963312 
1 1 1   -6   23    6 o   51.450   3.1018   29.024   2.2937   24.214   5.5622   30.009   2.5178   48.288   5.7594   54.613   2.3051 -6.325138 6.203557 
1 1 1   -6   23    7 o   84.326   2.1194   71.583   2.8006   72.205   6.4343   71.438   3.1107   84.291   3.8168   84.361   1.8437 -0.7020569E-01 4.238733 
1 1 1   -6   23    8 o   29.948   4.3326   9.4614   1.9543   9.7437   4.7675   9.4045   2.1426   29.479   7.9172   30.417   3.5221 -0.9378147 8.665237 
1 1 1   -6   23    9 o   56.101   2.5387   31.531   2.3481   33.329   5.0868   31.044   2.6470   56.756   4.4813   55.445   2.3870 1.310814 5.077359 
1 1 1   -6   23   10 o   54.536   1.9336   30.260   1.9770   29.731   3.4423   30.521   2.4150   54.055   3.1840   55.017   2.1948 -0.9621162 3.867205 
1 1 1   -6   24    1 o  101.225   1.7665  105.118   3.0490   99.211   6.1408  107.050   3.5126   99.133   3.0973  103.317   1.6999 -4.183693 3.533087 
1 1 1   -6   24    2 o  100.051   1.7759  101.935   3.0962   98.193   6.0706  103.250   3.5996   98.644   3.0770  101.459   1.7739 -2.814590 3.551748 
1 1 1   -6   24    3 o   51.639   2.4440   25.883   2.0043   28.793   4.6325   25.213   2.2232   53.183   4.3552   50.095   2.2190 3.088055 4.887926 
1 1 1   -6   24    4 o   21.747   4.4058   5.2477   1.9363   3.8046   3.7367   5.7774   2.2640   20.213   7.2515   23.280   5.0061 -3.067335 8.811659 
1 1 1   -6   24    5 o   78.320   2.1586   62.113   2.5913   61.839   6.1038   62.173   2.8620   77.942   3.9156   78.698   1.8183 -0.7562714 4.317192 
1 1 1   -6   24    6 o   48.594   2.7273   22.926   2.0019   25.673   4.9373   22.386   2.1899   50.011   4.9362   47.176   2.3210 2.835766 5.454629 
1 1 1   -6   24    7 o   49.057   2.6944   21.998   2.1851   29.301   4.9648   20.244   2.4334   53.347   4.6533   44.768   2.7178 8.579441 5.388855 
1 1 1   -6   24    8 o   52.816   2.6386   28.370   2.2537   28.877   4.9629   28.239   2.5296   52.750   4.7042   52.882   2.3917 -0.1328011 5.277263 
1 1 1   -6   24    9 o   19.859   4.9449   3.2715   2.0790   5.5261   4.5674   2.6823   2.3350   23.095   8.0432   16.623   5.7546 6.471571 9.889862 
1 1 1   -6   25    1 o   21.241   3.7601   3.2405   1.6822   9.4768   3.1743   0.8050   1.9837   29.826   5.5288   12.656   5.0976 17.16994 7.520227 
1 1 1   -6   25    2 o   77.844   1.6955   60.359   2.3519   62.425   4.5341   59.598   2.7509   78.631   2.8831   77.058   1.7850 1.573486 3.390946 
1 1 1   -6   25    3 o   79.924   1.9017   62.717   2.5212   67.502   5.4545   61.417   2.8431   81.630   3.3410   78.218   1.8174 3.411034 3.803304 
1 1 1   -6   25    4 o   66.583   2.1529   43.609   2.2631   46.854   5.2283   42.861   2.5105   67.844   3.8532   65.323   1.9216 2.521370 4.305764 
1 1 1   -6   25    5 o   20.124   4.8988   3.0419   1.9735   6.2210   4.5782   2.3164   2.1872   24.420   8.0666   15.827   5.5608 8.593225 9.797570 
1 1 1   -6   25    6 o   17.167   4.5335   2.6390   1.9645  -0.8364   4.6073   3.4114   2.1719   16.297   7.1992   18.037   5.5118 -1.740599 9.066919 
1 1 1   -6   25    7 o   64.478   2.2955   42.303   2.4362   42.331   5.2223   42.295   2.7543   64.168   4.0692   64.787   2.1256 -0.6186523 4.590950 
1 1 1   -6   25    8 o   88.881   1.9836   76.023   2.9472   87.344   6.3985   72.974   3.3204   92.591   3.4552   85.170   1.9493 7.421135 3.967144 
1 1 1   -6   26    1 o   69.193   1.6981   47.088   2.1959   51.266   3.9448   45.212   2.6433   71.293   2.7666   67.093   1.9699 4.200005 3.396268 
1 1 1   -6   26    2 o   38.566   2.5984   15.956   1.7215   13.344   3.3079   16.927   2.0161   36.123   4.5787   41.009   2.4581 -4.885807 5.196764 
1 1 1   -6   26    3 o  118.904   1.9970  142.882   3.9754  142.070   8.3261  143.122   4.5244  118.405   3.5160  119.402   1.8946 -0.9976654 3.993952 
1 1 1   -6   26    4 o   90.089   1.9408   78.591   2.8213   87.901   6.3937   76.340   3.1439   93.000   3.4375   87.178   1.8031 5.822273 3.881698 
1 1 1   -6   26    5 o   40.659   3.1328   16.232   2.0329   18.131   4.6600   15.786   2.2592   41.785   5.5762   39.532   2.8574 2.252537 6.265672 
1 1 1   -6   26    6 o   30.594   4.2073   10.998   1.8106   8.7315   4.5740   11.419   1.9717   27.646   7.8846   33.542   2.9391 -5.896128 8.414608 
1 1 1   -6   26    7 o   29.944   4.4294   11.017   2.1609   7.2148   4.6530   12.063   2.4400   25.496   8.1176   34.393   3.5473 -8.896519 8.858866 
1 1 1   -6   26    8 o   16.456   4.6740   1.4509   2.0150   4.5669   4.2999   0.5740   2.2810   20.345   7.7003   12.567   5.3000 7.777889 9.347986 
1 1 1   -6   27    1 o   34.645   2.7885   12.290   1.8422   12.109   3.0991   12.389   2.2909   34.339   4.5125   34.951   3.2773 -0.6116791 5.577012 
1 1 1   -6   27    2 o  111.087   2.1049  128.423   3.9526  117.851   7.9914  131.847   4.5478  107.632   3.7124  114.542   1.9852 -6.909828 4.209829 
1 1 1   -6   27    3 o   59.195   2.2176   33.527   2.0705   38.741   4.8704   32.377   2.2876   61.636   3.9509   56.755   2.0153 4.881138 4.435234 
1 1 1   -6   27    4 o   98.073   1.9189   96.588   3.0559   98.676   6.7160   96.043   3.4318   98.393   3.4129   97.753   1.7553 0.6400681 3.837802 
1 1 1   -6   27    5 o   33.466   4.2288   10.072   1.9991   15.342   5.4618   9.2568   2.1482   36.829   7.6681   30.102   3.5682 6.726828 8.457671 
1 1 1   -6   27    6 f   28.312   4.2493   7.3048   1.9829   11.745   4.4474   6.2032   2.2153   32.514   7.0379   24.110   4.7638 8.404718 8.498569 
1 1 1   -6   27    7 o   18.354   5.1494   3.1260   2.9140   1.1773   4.2431   4.8654   4.0090   16.336   7.0678   20.373   7.4909 -4.036911 10.29890 
1 1 1   -6   28    1 o   57.770   2.2825   33.966   2.2815   33.988   4.5556   33.959   2.6359   57.524   3.9597   58.016   2.2717 -0.4922676 4.565059 
1 1 1   -6   28    2 o   26.011   4.5542   8.9189   2.2499   2.7854   5.1912   10.338   2.4966   20.287   8.2152   31.734   3.9336 -11.44692 9.108429 
1 1 1   -6   28    3 o  102.337   2.1564  104.757   3.6293  109.233   7.8736  103.549   4.0897  103.261   3.8125  101.413   2.0163 1.847939 4.312838 
1 1 1   -6   28    4 o   49.321   2.5767   23.460   2.0109   27.155   4.7040   22.634   2.2243   51.271   4.5874   47.371   2.3478 3.900650 5.153302 
1 1 1   -6   28    5 o   70.611   1.9723   41.844   2.3504   68.319   5.3571   35.533   2.6156   81.872   3.2717   59.351   2.2035 22.52074 3.944520 
1 1 1   -6   29    1 o   59.104   2.5818   36.239   2.3719   34.690   5.4187   36.606   2.6380   57.928   4.6771   60.280   2.1881 -2.352615 5.163678 
1 1 1   -6   29    2 o   69.828   2.1269   50.827   2.4916   46.954   5.0971   52.043   2.8561   67.746   3.7619   71.910   1.9859 -4.164162 4.253886 
1 1 1   -6   29    3 o   21.684   4.8597   4.8828   2.1526   5.9618   4.2421   4.5087   2.4981   23.141   7.7649   20.228   5.8458 2.913250 9.719373 
1 1 1   -5    0    1 o  130.500   2.0894  170.757   5.4470  171.009   7.6739  170.502   7.7328  130.598   2.9413  130.401   2.9684 0.000000 0.000000 
1 1 1   -5    0    2 f   43.775   2.1474   19.617   1.7901   18.868   2.9314   20.062   2.2606   42.995   3.4524   44.554   2.5545 0.000000 0.000000 
1 1 1   -5    0    3 o  111.548   1.9263  124.843   4.2888  128.508   6.0206  121.068   6.1110  113.220   2.6621  109.875   2.7849 0.000000 0.000000 
1 1 1   -5    0    4 o  192.779   2.9881  372.865   11.504  375.776   16.089  369.819   16.456  193.559   4.1603  191.999   4.2903 0.000000 0.000000 
1 1 1   -5    0    5 o  221.423   3.8141  495.854   16.421  476.772   26.152  508.275   21.099  217.760   6.0149  225.087   4.6915 0.000000 0.000000 
1 1 1   -5    0    6 o  106.271   2.2145  113.433   4.6911  116.037   6.5122  110.625   6.7632  107.554   3.0327  104.987   3.2277 0.000000 0.000000 
1 1 1   -5    0    7 o  102.943   2.3516  107.489   4.7609  114.109   6.3474   98.974   7.1986  106.656   2.9808   99.230   3.6379 0.000000 0.000000 
1 1 1   -5    0    8 o  191.963   3.0151  369.704   11.563  365.965   16.274  373.515   16.431  190.981   4.2655  192.945   4.2626 0.000000 0.000000 
1 1 1   -5    0    9 o  102.026   2.1733  104.459   4.4238  100.106   6.1945  108.989   6.3199   99.848   3.1086  104.204   3.0381 0.000000 0.000000 
1 1 1   -5    0   10 o   47.599   4.0098   23.213   3.6717   26.828   5.8348   20.843   4.7245   50.631   5.8978   44.567   5.4341 -0.000000 0.000000 
1 1 1   -5    0   11 o  103.174   2.2936  107.015   4.7202  106.324   6.7666  107.670   6.5877  102.839   3.2973  103.508   3.1889 -0.000000 0.000000 
1 1 1   -5    0   12 o   37.941   5.3597   17.806   3.0891   20.127   3.7518   12.920   5.4433   44.072   4.3330   31.809   9.8045 -0.000000 0.000000 
1 1 1   -5    0   13 o   69.783   2.6432   50.010   3.4780   51.466   4.3279   47.355   5.8443   71.413   3.0421   68.153   4.3234 -0.000000 0.000000 
1 1 1   -5    0   14 o   12.767   5.5000   1.7365   2.5520   1.9462   3.3010   1.4252   4.0232   12.705   7.5638   12.829   7.9868 -0.000000 0.000000 
1 1 1   -5    0   15 o   91.735   2.3255   85.199   4.2466   80.273   6.0525   89.976   5.9598   89.072   3.4084   94.397   3.1646 -0.000000 0.000000 
1 1 1   -5    0   16 o   19.435   6.2838   5.7099   2.7435   7.3320   3.9496   4.1974   3.8138   22.464   9.0562   16.407   8.7137 0.000000 0.000000 
1 1 1   -5    1    1 o   64.140   1.2943   41.174   1.6604   40.989   2.3445   41.361   2.3517   63.995   1.8318   64.285   1.8292 -0.2892303 2.588686 
1 1 1   -5    1    2 o   85.093   1.2452   72.484   2.1184   70.453   3.0002   74.503   2.9915   83.903   1.7879   86.283   1.7335 -2.379845 2.490361 
1 1 1   -5    1    3 o  173.883   1.8773  302.861   6.5282  298.284   9.2228  307.457   9.2419  172.564   2.6723  175.202   2.6375 -2.637009 3.754663 
1 1 1   -5    1    4 o  109.590   1.5430  120.146   3.3810  116.748   4.7237  123.715   4.8414  108.002   2.1869  111.179   2.1773 -3.176582 3.085959 
1 1 1   -5    1    5 o   19.271   4.5371   3.4762   2.0780   2.5277   2.9458   4.4158   2.9318   17.621   6.4268   20.922   6.4061 -3.300768 9.074288 
1 1 1   -5    1    6 o   56.848   2.0232   32.387   2.2974   34.209   3.2467   30.560   3.2514   58.453   2.7772   55.244   2.9428 3.208683 4.046322 
1 1 1   -5    1    7 o  202.900   2.2187  412.384   9.0033  409.162   12.725  415.614   12.740  202.106   3.1482  203.695   3.1272 -1.589661 4.437385 
1 1 1   -5    1    8 o   45.021   2.4392   20.367   2.1863   18.057   3.0807   22.711   3.1033   42.436   3.6297   47.605   3.2594 -5.168198 4.878415 
1 1 1   -5    1    9 o   35.387   3.6400   12.025   2.5108   10.074   3.1501   15.425   4.1576   31.639   4.9781   39.134   5.3120 -7.494745 7.280005 
1 1 1   -5    1   10 o  125.936   1.6846  158.912   4.2424  162.698   6.0421  155.231   5.9580  127.416   2.3710  124.455   2.3936 2.960579 3.369175 
1 1 1   -5    1   11 o   28.210   4.4753   8.4275   2.4754   6.8446   3.4893   10.031   3.5123   25.465   6.7434   30.956   5.8855 -5.490978 8.950598 
1 1 1   -5    1   12 o   17.977   4.4762   2.9289   2.0065   2.3696   2.7593   3.5565   2.9231   16.855   6.2129   19.099   6.4456 -2.244188 8.952433 
1 1 1   -5    1   13 o   20.333   4.2457   4.3172   1.8733   3.3668   2.6779   5.2280   2.6216   18.507   6.1694   22.159   5.8347 -3.652039 8.491448 
1 1 1   -5    1   14 o   20.801   4.1746   4.5718   1.8362   5.5430   2.6348   3.6546   2.5605   22.721   5.7821   18.881   6.0229 3.840094 8.349134 
1 1 1   -5    1   15 o   18.668   4.2665   3.5658   1.9618   1.0993   3.1432   5.1399   2.5110   15.522   6.3547   21.814   5.6947 -6.292039 8.533017 
1 1 1   -5    1   16 o   43.009   2.1124   18.794   1.8131   19.401   2.5097   18.132   2.6222   43.760   2.8676   42.257   3.1026 1.502480 4.224852 
1 1 1   -5    2    1 o   59.905   1.3351   35.931   1.5983   37.645   2.2649   34.231   2.2558   61.329   1.8465   58.480   1.9287 2.849266 2.670151 
1 1 1   -5    2    2 o   39.680   1.8544   15.779   1.4709   15.315   2.0897   16.235   2.0708   39.100   2.6723   40.260   2.5718 -1.160297 3.708798 
1 1 1   -5    2    3 o   89.612   1.3282   80.258   2.3735   81.763   3.5069   78.986   3.2240   90.384   1.9400   88.840   1.8145 1.543365 2.656337 
1 1 1   -5    2    4 o   90.867   1.4468   82.255   2.6218   77.926   3.5464   87.473   3.8933   88.243   2.0094   93.490   2.0822 -5.247017 2.893672 
1 1 1   -5    2    5 o  203.931   2.2162  416.614   9.0387  413.596   12.823  419.594   12.743  203.195   3.1553  204.667   3.1130 -1.472702 4.432487 
1 1 1   -5    2    6 f  111.528   1.5784  124.189   3.5164  130.809   5.1281  118.313   4.8310  114.326   2.2428  108.729   2.2216 5.596931 3.156813 
1 1 1   -5    2    7 f   92.982   1.5863   86.553   2.9428   86.843   4.0272   86.221   4.3107   93.152   2.1616   92.812   2.3222 0.3400345 3.172604 
1 1 1   -5    2    8 o   71.032   1.7135   50.544   2.4324   52.764   3.4370   48.316   3.4430   72.597   2.3671   69.466   2.4782 3.131042 3.427053 
1 1 1   -5    2    9 o   76.732   1.6743   58.937   2.5685   56.609   3.5931   61.369   3.6729   75.183   2.3896   78.282   2.3460 -3.098976 3.348692 
1 1 1   -5    2   10 o   27.314   4.1615   7.9696   2.1916   8.7557   2.9055   6.9320   3.3383   29.003   5.1970   25.625   6.5009 3.378607 8.322910 
1 1 1   -5    2   11 o   49.588   2.3100   24.820   2.2799   26.868   3.1703   22.628   3.2810   51.730   3.0643   47.447   3.4576 4.282921 4.620014 
1 1 1   -5    2   12 o   68.052   1.8997   46.459   2.5813   44.570   3.5294   48.631   3.7850   66.573   2.6508   69.530   2.7219 -2.956192 3.799361 
1 1 1   -5    2   13 f   49.522   2.1111   24.890   2.0725   22.834   3.0591   26.635   2.8178   47.588   3.2141   51.455   2.7381 -3.866219 4.222291 
1 1 1   -5    2   14 o   47.155   2.1400   22.419   2.0159   20.977   2.7967   23.978   2.9084   45.573   3.0684   48.737   2.9838 -3.163963 4.280006 
1 1 1   -5    2   15 o   23.341   4.0712   5.9139   1.8861   6.0490   2.5641   5.7547   2.7841   23.669   5.5140   23.014   5.9911 0.6546612 8.142319 
1 1 1   -5    2   16 o   18.696   4.3912   3.4247   1.9768   4.9262   2.8697   2.0690   2.7269   21.312   6.3001   16.081   6.1188 5.231245 8.782372 
1 1 1   -5    3    1 f   60.955   1.2982   37.275   1.5781   38.675   2.1776   35.726   2.2901   62.166   1.7515   59.744   1.9165 2.421318 2.596319 
1 1 1   -5    3    2 o   85.074   1.2492   72.435   2.1254   71.698   3.0095   73.167   3.0020   84.642   1.7778   85.506   1.7554 -0.8636246 2.498398 
1 1 1   -5    3    3 o   73.742   1.3686   54.370   2.0167   53.247   2.7820   55.613   2.9276   72.941   1.9070   74.543   1.9637 -1.601517 2.737287 
1 1 1   -5    3    4 o  116.697   1.4667  136.371   3.4209  131.704   4.8632  140.943   4.8131  114.717   2.1196  118.677   2.0278 -3.959488 2.933405 
1 1 1   -5    3    5 o   93.467   1.5186   87.385   2.8379   84.523   3.9664   90.386   4.0621   91.900   2.1580   95.034   2.1372 -3.134369 3.037158 
1 1 1   -5    3    6 o  114.791   1.5555  131.826   3.5659  141.717   5.1030  122.387   4.9850  119.000   2.1441  110.582   2.2540 8.417534 3.110916 
1 1 1   -5    3    7 o  112.933   1.5612  127.699   3.5243  123.186   4.9915  132.185   4.9766  110.941   2.2496  114.925   2.1651 -3.984398 3.122302 
1 1 1   -5    3    8 o  152.373   1.8076  232.531   5.5067  234.920   7.7135  230.048   7.8639  153.174   2.5179  151.571   2.5941 1.602646 3.615136 
1 1 1   -5    3    9 o   27.014   4.2118   7.6875   2.2156   6.9711   3.2108   8.3386   3.0612   25.754   6.2811   28.274   5.6130 -2.519505 8.423664 
1 1 1   -5    3   10 o   72.125   1.7496   52.225   2.5171   50.975   3.6711   53.334   3.4578   71.302   2.5743   72.948   2.3700 -1.645569 3.499184 
1 1 1   -5    3   11 o  111.629   1.6308  124.992   3.6335  126.249   4.9961  123.582   5.2939  112.234   2.2258  111.024   2.3841 1.210281 3.261597 
1 1 1   -5    3   12 o   43.267   2.4288   18.839   2.0980   17.363   2.8904   20.483   3.0501   41.474   3.4845   45.059   3.3845 -3.584915 4.857654 
1 1 1   -5    3   13 o   38.846   2.6020   15.454   1.9849   14.000   3.0236   16.555   2.6314   37.174   4.0668   40.519   3.2471 -3.345425 5.204086 
1 1 1   -5    3   14 o   51.823   2.1079   27.164   2.1307   26.928   3.4041   27.316   2.7321   51.581   3.2998   52.066   2.6237 -0.4847221 4.215730 
1 1 1   -5    3   15 o   13.058   3.9704  -0.0103   1.8671  -0.0204   2.5463   0.0014   2.7458   12.810   5.5076   13.307   5.7204 -0.4975662 7.940805 
1 1 1   -5    3   16 o   15.603   3.9841   1.4958   1.7612   4.0611   2.6225  -0.6116   2.3770   19.548   6.0737   11.658   5.1578 7.890224 7.968253 
1 1 1   -5    4    1 o   29.002   2.0118   8.4320   1.1590   8.3888   1.7411   8.4663   1.5530   28.932   3.0090   29.072   2.6710 -0.1400566 4.023510 
1 1 1   -5    4    2 o   97.458   1.2980   94.996   2.5291   98.412   3.6248   91.756   3.5305   99.164   1.8277   95.751   1.8436 3.412628 2.595990 
1 1 1   -5    4    3 f  142.866   1.6961  204.724   4.8303  209.631   6.6146  199.119   7.0702  144.711   2.2854  141.021   2.5068 3.689880 3.392248 
1 1 1   -5    4    4 o  128.307   1.5397  164.865   3.9485  159.770   5.6208  169.828   5.5480  126.346   2.2244  130.267   2.1295 -3.920891 3.079376 
1 1 1   -5    4    5 o   66.788   1.7213   44.562   2.2968   42.765   3.1603   46.574   3.3438   65.364   2.4175   68.212   2.4511 -2.847740 3.442673 
1 1 1   -5    4    6 o  112.447   1.5335  126.505   3.4456  125.616   4.7658  127.478   4.9875  112.035   2.1269  112.859   2.2096 -0.8239288 3.066935 
1 1 1   -5    4    7 o   34.505   3.1095   11.961   2.1350   10.454   2.9857   13.539   3.0542   32.272   4.6259   36.739   4.1566 -4.466736 6.219040 
1 1 1   -5    4    8 o   14.099   4.2799  -0.2193   2.1700   0.0743   3.0185  -0.5334   3.1219   14.318   6.0704   13.881   6.0349 0.4361134 8.559786 
1 1 1   -5    4    9 o  146.663   1.7809  215.336   5.2212  220.090   7.5286  210.930   7.2471  148.219   2.5397  145.107   2.4972 3.112778 3.561722 
1 1 1   -5    4   10 o   56.795   2.1016   32.409   2.3844   33.969   3.3552   30.818   3.3892   58.183   2.8833   55.407   3.0585 2.776192 4.203297 
1 1 1   -5    4   11 o   49.784   2.2514   24.896   2.2388   25.220   3.2572   24.606   3.0825   50.085   3.2516   49.483   3.1147 0.6026955 4.502719 
1 1 1   -5    4   12 o   16.250   3.9802   1.0894   1.9871   4.9588   2.7670  -3.0311   2.8554   21.665   6.1177   10.836   5.0932 10.82921 7.960371 
1 1 1   -5    4   13 o   47.294   2.3871   22.542   2.2542   20.796   3.1334   24.415   3.2455   45.389   3.4518   49.200   3.2983 -3.811157 4.774231 
1 1 1   -5    4   14 o   22.331   4.3221   5.5554   2.0426   3.6338   3.2390   6.8243   2.6320   19.412   6.7721   25.251   5.3724 -5.839432 8.644285 
1 1 1   -5    4   15 o   52.978   1.9935   28.312   2.1025   28.953   3.1419   27.793   2.8294   53.495   2.9366   52.460   2.6967 1.034832 3.986975 
1 1 1   -5    4   16 o   14.635   4.1285   0.6453   1.9799   2.8487   2.7964  -1.5697   2.8036   17.482   6.2729   11.788   5.3692 5.693910 8.256962 
1 1 1   -5    5    1 o  100.591   1.2696  101.164   2.5529   97.377   3.5495  105.222   3.6745   98.643   1.7992  102.540   1.7917 -3.896950 2.539136 
1 1 1   -5    5    2 o   30.824   2.1398   9.8337   1.2760   7.7418   1.9229   11.480   1.7056   27.788   3.4599   33.859   2.5188 -6.070271 4.279586 
1 1 1   -5    5    3 o   97.700   1.3459   95.512   2.6297   95.047   3.6974   95.987   3.7409   97.460   1.8969   97.941   1.9098 -0.4805222 2.691747 
1 1 1   -5    5    4 o   94.361   1.4164   89.010   2.6707   87.086   3.6842   91.141   3.8770   93.288   1.9746   95.434   2.0312 -2.145508 2.832870 
1 1 1   -5    5    5 o  137.226   1.6410  188.498   4.5028  184.746   6.3782  192.226   6.3577  135.863   2.3473  138.589   2.2937 -2.725739 3.281910 
1 1 1   -5    5    6 o  130.740   1.6171  171.248   4.2244  178.053   5.9348  164.260   6.0144  133.378   2.2248  128.102   2.3475 5.276855 3.234258 
1 1 1   -5    5    7 o  105.479   1.5202  111.421   3.2049  113.816   4.4830  108.918   4.5834  106.641   2.1019  104.317   2.1969 2.323830 3.040460 
1 1 1   -5    5    8 o  199.528   2.2317  398.460   8.9008  413.215   12.839  384.805   12.351  203.081   3.1610  195.976   3.1511 7.104477 4.463326 
1 1 1   -5    5    9 o   52.632   2.1874   27.705   2.2991   29.106   3.3670   26.482   3.1470   53.874   3.1249   51.391   3.0618 2.483425 4.374871 
1 1 1   -5    5   10 o  129.004   1.6677  166.874   4.2998  168.529   5.9850  165.110   6.1814  129.671   2.3078  128.336   2.4083 1.334915 3.335489 
1 1 1   -5    5   11 o   65.695   1.7263   43.401   2.2615   44.718   3.1109   41.925   3.2933   66.764   2.3298   64.626   2.5480 2.138786 3.452559 
1 1 1   -5    5   12 o   14.834   4.2975   0.8530   2.0376   1.3480   2.7257   0.2261   3.0676   15.212   6.0310   14.456   6.1237 0.7561674 8.594975 
1 1 1   -5    5   13 o   27.256   3.9513   7.8789   2.0833   9.0344   2.9887   6.7869   2.9055   29.296   5.2949   25.216   5.8663 4.080133 7.902518 
1 1 1   -5    5   14 o   45.329   2.3818   20.734   2.1186   21.251   3.3530   20.389   2.7334   45.744   3.6650   44.914   3.0430 0.8300056 4.763588 
1 1 1   -5    5   15 o   26.765   4.1888   7.9478   2.1347   6.4713   3.6324   8.7269   2.6385   24.364   7.0517   29.166   4.5231 -4.802588 8.377697 
1 1 1   -5    5   16 o   21.190   4.0197   3.3468   1.9019   9.4356   3.3935   0.5583   2.2965   29.432   5.9730   12.949   5.3810 16.48360 8.039356 
1 1 1   -5    6    1 o  130.916   1.5357  171.442   4.0191  175.090   5.7923  168.055   5.5814  132.257   2.1898  129.575   2.1537 2.682190 3.071443 
1 1 1   -5    6    2 o   91.006   1.3919   82.872   2.5331   82.278   3.5501   83.488   3.6154   90.674   1.9576   91.338   1.9791 -0.6635132 2.783716 
1 1 1   -5    6    3 o   48.395   1.7856   23.690   1.6740   24.485   2.1380   22.430   2.6911   49.462   2.1613   47.328   2.8430 2.134727 3.571274 
1 1 1   -5    6    4 o  174.464   1.9375  304.762   6.7603  305.806   9.6040  303.737   9.5175  174.759   2.7478  174.169   2.7323 0.5907135 3.874988 
1 1 1   -5    6    5 o  165.428   1.8584  274.035   6.1467  268.045   8.7264  279.934   8.6594  163.630   2.6665  167.225   2.5891 -3.594543 3.716703 
1 1 1   -5    6    6 o  209.265   2.2620  438.689   9.4671  437.531   13.340  439.864   13.438  208.988   3.1915  209.542   3.2064 -0.5547791 4.524044 
1 1 1   -5    6    7 o   48.300   2.2349   23.167   2.1482   21.310   2.8693   25.535   3.2405   46.118   3.1108   50.481   3.2096 -4.362549 4.469793 
1 1 1   -5    6    8 f   55.271   2.1476   30.379   2.3652   27.633   3.1899   33.733   3.5248   52.517   3.0370   58.025   3.0373 -5.507626 4.295228 
1 1 1   -5    6    9 o  208.818   2.3076  437.399   9.6369  441.129   13.710  433.756   13.548  209.696   3.2691  207.939   3.2578 1.757614 4.615204 
1 1 1   -5    6   10 o  146.581   1.7684  215.525   5.1823  212.915   7.4025  218.033   7.2575  145.704   2.5402  147.458   2.4609 -1.754059 3.536745 
1 1 1   -5    6   11 o   36.669   2.9114   13.575   2.1326   13.221   2.9311   13.973   3.1086   36.168   4.0521   37.170   4.1816 -1.001633 5.822847 
1 1 1   -5    6   12 o   44.742   2.3862   20.078   2.1207   23.659   3.1261   17.025   2.8866   48.432   3.2273   41.052   3.5158 7.379501 4.772408 
1 1 1   -5    6   13 o   28.988   3.6124   8.7682   1.9784   4.8351   2.6633   13.611   2.9553   21.343   5.9940   36.633   4.0337 -15.28951 7.224880 
1 1 1   -5    6   14 o   26.014   4.0814   5.8966   2.1396   12.451   3.7980   2.8492   2.5896   34.688   5.4745   17.340   6.0547 17.34828 8.162724 
1 1 1   -5    6   15 o   39.697   2.6828   16.111   2.1196   17.458   2.9513   14.676   3.0462   41.460   3.5592   37.934   4.0151 3.526241 5.365539 
1 1 1   -5    6   16 o   23.803   4.2365   5.9249   2.0490   8.9147   3.2120   3.8733   2.6607   28.512   5.8341   19.094   6.1445 9.418198 8.472990 
1 1 1   -5    7    1 o   40.101   2.2703   15.813   1.7811   17.499   2.8884   14.779   2.2624   41.788   3.4561   38.413   2.9448 3.374470 4.540531 
1 1 1   -5    7    2 o  105.571   1.4507  111.524   3.0598  111.708   4.4306  111.357   4.2307  105.652   2.0968  105.489   2.0053 0.1627121 2.901334 
1 1 1   -5    7    3 o  102.933   1.4590  106.098   3.0006  104.382   4.3219  107.694   4.1691  102.128   2.1160  103.739   2.0094 -1.611687 2.918044 
1 1 1   -5    7    4 o   55.032   1.9288   30.329   2.1180   33.104   3.0248   27.660   2.9665   57.505   2.6301   52.560   2.8220 4.945183 3.857606 
1 1 1   -5    7    5 o   27.098   3.7234   7.7388   1.9552   4.8146   2.7657   10.660   2.7644   21.596   6.1221   32.600   4.2398 -11.00391 7.446890 
1 1 1   -5    7    6 o   67.715   1.6568   45.891   2.2435   45.563   3.1450   46.231   3.2014   67.469   2.3307   67.961   2.3553 -0.4920578 3.313575 
1 1 1   -5    7    7 o   95.905   1.6283   92.205   3.1130   93.763   4.2538   90.410   4.5678   96.783   2.1976   95.027   2.4034 1.755722 3.256670 
1 1 1   -5    7    8 o  173.260   1.9971  300.561   6.9145  305.011   10.014  296.507   9.5590  174.480   2.8697  172.041   2.7781 2.439392 3.994132 
1 1 1   -5    7    9 o  116.922   1.6396  136.984   3.8289  137.702   5.2867  136.193   5.5528  117.249   2.2545  116.594   2.3813 0.6552887 3.279184 
1 1 1   -5    7   10 f   33.168   3.1765   11.098   2.1024   12.136   3.0146   10.114   2.9334   34.688   4.3453   31.648   4.6345 3.040199 6.352946 
1 1 1   -5    7   11 o   39.854   2.4670   15.982   1.9638   14.892   2.7136   17.181   2.8454   38.426   3.5310   41.282   3.4463 -2.856770 4.934040 
1 1 1   -5    7   12 o   35.648   2.8997   12.883   2.0541   12.711   2.7459   13.101   3.0954   35.407   3.8776   35.889   4.3124 -0.4814377 5.799408 
1 1 1   -5    7   13 o   25.738   4.2402   7.0070   2.1435   8.6168   3.2192   5.7249   2.8730   28.387   5.8695   23.090   6.1211 5.297871 8.480473 
1 1 1   -5    7   14 o   65.162   1.7071   42.506   2.2179   46.190   3.2973   39.462   2.9973   67.722   2.4345   62.603   2.3939 5.118843 3.414301 
1 1 1   -5    7   15 o   21.073   4.2499   4.5965   1.9458   6.6842   2.9026   2.8925   2.6223   24.771   5.9290   17.375   6.0904 7.395254 8.499772 
1 1 1   -5    7   16 o   19.219   4.0959   3.7185   1.7933   6.3013   2.7837   1.8862   2.3446   23.559   5.9123   14.880   5.6702 8.678199 8.191871 
1 1 1   -5    8    1 o  179.968   2.0839  324.562   7.4529  322.678   11.173  326.072   10.004  179.482   3.1126  180.454   2.7718 -0.9726105 4.167852 
1 1 1   -5    8    2 o  106.325   1.4673  113.083   3.1191  115.051   4.4825  111.236   4.3428  107.221   2.0903  105.429   2.0596 1.791656 2.934519 
1 1 1   -5    8    3 f  270.519   2.8961  733.696   15.666  753.619   22.315  714.332   21.999  274.144   4.0698  266.893   4.1213 7.250824 5.792157 
1 1 1   -5    8    4 o  145.714   1.7102  212.535   4.9827  211.647   7.1175  213.389   6.9779  145.413   2.4473  146.014   2.3895 -0.6005096 3.420364 
1 1 1   -5    8    5 o  137.916   1.6727  190.271   4.6111  193.856   6.6585  186.968   6.3918  139.162   2.3924  136.671   2.3384 2.491577 3.345376 
1 1 1   -5    8    6 o   71.351   1.6143   50.952   2.3030   50.709   3.2169   51.207   3.2986   71.178   2.2598   71.525   2.3059 -0.3470459 3.228601 
1 1 1   -5    8    7 o   53.401   2.1254   28.494   2.2592   24.807   3.1138   32.592   3.2827   49.759   3.1289   57.042   2.8774 -7.283405 4.250839 
1 1 1   -5    8    8 o   69.453   1.7870   48.289   2.4808   49.163   3.5806   47.483   3.4404   70.056   2.5556   68.851   2.4984 1.205070 3.573936 
1 1 1   -5    8    9 o  105.733   1.5749  112.021   3.3217  112.249   4.5390  111.758   4.8742  105.856   2.1440  105.610   2.3076 0.2459946 3.149863 
1 1 1   -5    8   10 o  139.550   1.7221  195.181   4.8055  197.663   6.8747  192.810   6.7200  140.416   2.4480  138.685   2.4227 1.730774 3.444178 
1 1 1   -5    8   11 o   15.663   4.2840   1.5477   1.9795   2.6810   2.6219   0.0455   3.0187   17.196   6.0837   14.129   6.0332 3.066499 8.567983 
1 1 1   -5    8   12 o   36.518   2.6669   13.267   1.9170   12.225   2.4641   14.864   3.0513   34.763   3.5441   38.274   3.9861 -3.511562 5.333857 
1 1 1   -5    8   13 o   49.469   2.2968   24.630   2.2665   26.105   3.3563   23.394   3.0731   50.816   3.3024   48.123   3.1930 2.693722 4.593539 
1 1 1   -5    8   14 o   21.453   4.0554   5.0497   1.8083   6.1102   2.4041   3.6676   2.7443   23.902   5.1750   19.004   6.2454 4.898651 8.110860 
1 1 1   -5    8   15 o   15.849   3.8662   1.7900   1.7690   4.4335   2.4055  -1.3233   2.6105   20.203   5.7038   11.494   5.2208 8.709329 7.732423 
1 1 1   -5    9    1 o   99.728   1.4348   99.530   2.8618  100.429   4.0447   98.628   4.0496  100.179   2.0187   99.276   2.0395 0.9029694 2.869677 
1 1 1   -5    9    2 o  220.972   2.3978  489.032   10.592  494.900   15.234  483.541   14.738  222.250   3.4273  219.694   3.3542 2.556442 4.795512 
1 1 1   -5    9    3 o  117.452   1.5241  137.926   3.5783  141.872   5.1627  134.278   4.9640  119.067   2.1680  115.838   2.1427 3.229576 3.048143 
1 1 1   -5    9    4 o  155.785   1.7878  242.793   5.5681  251.620   7.9870  234.446   7.7666  158.539   2.5189  153.031   2.5376 5.507492 3.575517 
1 1 1   -5    9    5 o  148.531   1.7653  221.162   5.2326  215.468   7.5973  226.300   7.2174  146.704   2.5893  150.358   2.4001 -3.654556 3.530588 
1 1 1   -5    9    6 o  143.666   1.7736  206.905   5.0899  199.778   7.2984  213.653   7.1019  141.249   2.5835  146.083   2.4308 -4.833832 3.547293 
1 1 1   -5    9    7 o   26.103   4.5461   8.5491   2.7039   11.810   3.1154  -1.4066   5.4436   34.296   4.5419   17.911   7.8765 16.38511 9.092219 
1 1 1   -5    9    8 o  109.592   1.5991  120.288   3.5038  120.569   4.8932  119.993   5.0193  109.725   2.2297  109.458   2.2928 0.2670593 3.198237 
1 1 1   -5    9    9 o   17.850   4.5902   2.5684   2.1406   1.7408   2.9288   3.5176   3.1366   16.276   6.3027   19.425   6.6749 -3.148098 9.180348 
1 1 1   -5    9   10 o   71.399   1.6452   51.072   2.3475   51.802   3.3983   50.405   3.2466   71.884   2.3637   70.914   2.2891 0.9706650 3.290449 
1 1 1   -5    9   11 o  153.464   1.8294  237.124   5.6055  251.819   7.9035  222.249   7.9514  158.284   2.4966  148.644   2.6746 9.639465 3.658811 
1 1 1   -5    9   12 o   41.383   2.1590   17.238   1.7847   16.834   2.4529   17.693   2.6016   40.873   3.0006   41.893   3.1051 -1.019249 4.318012 
1 1 1   -5    9   13 o   43.652   2.5161   19.588   2.1607   16.670   3.1856   22.074   2.9405   40.536   3.9294   46.767   3.1438 -6.230965 5.032231 
1 1 1   -5    9   14 o   38.391   2.4266   14.859   1.8499   14.418   2.4574   15.435   2.8101   37.761   3.2540   39.022   3.6007 -1.261395 4.853156 
1 1 1   -5    9   15 o   51.282   1.9966   26.719   2.0428   25.319   2.9385   28.029   2.8418   49.949   2.9416   52.614   2.7006 -2.665440 3.993236 
1 1 1   -5   10    1 o  181.693   2.0196  330.534   7.3389  330.199   10.352  330.872   10.406  181.600   2.8502  181.785   2.8621 -0.1840057 4.039213 
1 1 1   -5   10    2 o  253.139   2.6898  642.076   13.616  653.268   19.433  631.282   19.084  255.305   3.8059  250.973   3.8020 4.332382 5.379603 
1 1 1   -5   10    3 o  187.231   2.0990  350.622   7.8540  362.567   11.383  339.770   10.850  190.268   2.9913  184.193   2.9454 6.074677 4.198026 
1 1 1   -5   10    4 o  154.527   1.8034  238.807   5.5678  244.254   8.0948  233.917   7.6704  156.195   2.5913  152.860   2.5090 3.335312 3.606869 
1 1 1   -5   10    5 o   32.435   3.0849   10.639   1.9840   11.973   2.7673   9.2277   2.8459   34.552   4.0045   30.317   4.6935 4.234898 6.169706 
1 1 1   -5   10    6 f   48.113   2.2930   23.234   2.1940   20.157   3.0684   26.452   3.1384   44.844   3.4212   51.383   3.0540 -6.539082 4.586013 
1 1 1   -5   10    7 o   47.915   2.3291   23.200   2.2118   21.261   3.2680   24.839   3.0044   46.043   3.5488   49.786   3.0173 -3.743088 4.658103 
1 1 1   -5   10    8 f   68.909   1.6631   47.622   2.2893   49.284   3.1991   45.877   3.2776   70.147   2.2803   67.672   2.4217 2.474670 3.326267 
1 1 1   -5   10    9 f  145.521   1.7702  212.178   5.1492  217.434   7.4369  207.339   7.1364  147.247   2.5253  143.795   2.4815 3.451904 3.540452 
1 1 1   -5   10   10 o  108.090   1.5101  117.179   3.2639  119.219   4.5994  115.111   4.6326  109.041   2.1090  107.139   2.1620 1.902458 3.020262 
1 1 1   -5   10   11 o   44.103   2.1589   19.601   1.9026   19.022   2.7203   20.156   2.6620   43.457   3.1299   44.750   2.9744 -1.292683 4.317762 
1 1 1   -5   10   12 o   64.418   1.6617   41.791   2.1349   44.185   2.9728   39.243   3.0679   66.340   2.2406   62.495   2.4545 3.844620 3.323339 
1 1 1   -5   10   13 o   56.130   1.9362   32.058   2.1526   35.534   2.9661   28.188   3.1291   59.413   2.4961   52.846   2.9606 6.567497 3.872411 
1 1 1   -5   10   14 o   58.836   1.9082   34.629   2.2321   40.399   3.3160   29.848   3.0184   63.295   2.6195   54.377   2.7754 8.917286 3.816364 
1 1 1   -5   10   15 o   17.451   4.3591   2.4833   1.9142   4.6172   3.0996   1.1678   2.4337   20.771   6.6267   14.132   5.6652 6.639371 8.718249 
1 1 1   -5   11    1 o  220.171   2.4145  485.765   10.630  481.102   15.117  490.327   14.952  219.121   3.4494  221.221   3.3794 -2.099823 4.828928 
1 1 1   -5   11    2 o   78.565   1.4824   61.809   2.3278   64.013   3.2795   59.572   3.3047   79.979   2.0503   77.152   2.1417 2.826813 2.964840 
1 1 1   -5   11    3 o  187.762   2.0897  353.122   7.8419  351.984   11.292  354.182   10.899  187.464   3.0118  188.060   2.8976 -0.5955658 4.179410 
1 1 1   -5   11    4 o  112.703   1.5768  126.793   3.5480  132.786   5.2073  121.599   4.8473  115.182   2.2605  110.225   2.1988 4.956436 3.153500 
1 1 1   -5   11    5 o  118.672   1.5719  140.758   3.7278  146.784   5.4008  135.274   5.1518  121.094   2.2300  116.250   2.2158 4.844093 3.143702 
1 1 1   -5   11    6 o  217.554   2.4422  473.880   10.617  486.055   15.407  462.870   14.651  220.205   3.4983  214.902   3.4087 5.303329 4.884423 
1 1 1   -5   11    7 o   85.252   1.5809   72.747   2.6919   73.385   3.9177   72.177   3.7050   85.603   2.2883   84.901   2.1819 0.7019043 3.161830 
1 1 1   -5   11    8 o  119.954   1.5740  144.306   3.7714  136.797   5.3547  151.699   5.3128  116.847   2.2913  123.060   2.1586 -6.213188 3.147967 
1 1 1   -5   11    9 o   43.702   2.2791   19.177   1.9766   16.127   2.7354   22.510   2.8595   40.055   3.4146   47.349   3.0196 -7.293911 4.558190 
1 1 1   -5   11   10 o   48.435   2.0831   23.280   2.0042   20.503   2.6627   26.911   3.0444   45.147   2.9489   51.723   2.9430 -6.576443 4.166201 
1 1 1   -5   11   11 o   26.938   3.6612   7.6329   1.8983   6.9113   2.6072   8.4472   2.7695   25.532   5.2843   28.343   5.0688 -2.810112 7.322353 
1 1 1   -5   11   12 o   16.012   4.1798   2.0781   1.7922   2.7440   2.4778   1.3474   2.5955   17.100   5.9272   14.923   5.8951 2.177344 8.359664 
1 1 1   -5   11   13 o   37.179   2.7430   14.097   2.0336   13.508   2.9507   14.630   2.8066   36.408   4.0524   37.949   3.6978 -1.541584 5.485946 
1 1 1   -5   11   14 o   25.121   3.6559   6.3086   1.9248   12.211   2.9623   1.9950   2.5323   34.522   4.2904   15.719   5.9207 18.80236 7.311783 
1 1 1   -5   11   15 o   53.867   1.9569   28.743   2.0728   37.394   3.1704   22.285   2.7393   60.834   2.6058   46.900   2.9203 13.93389 3.913881 
1 1 1   -5   12    1 o  109.279   1.4868  119.509   3.2495  119.389   4.5824  119.632   4.6089  109.223   2.0977  109.334   2.1077 -0.1106415 2.973673 
1 1 1   -5   12    2 f  120.160   1.5744  144.540   3.7798  143.738   5.4614  145.277   5.2364  119.837   2.2787  120.482   2.1731 -0.6448746 3.148789 
1 1 1   -5   12    3 o  106.730   1.4763  113.983   3.1510  116.659   4.4831  111.371   4.4297  107.968   2.0761  105.492   2.0995 2.475967 2.952668 
1 1 1   -5   12    4 o  227.252   2.4769  517.132   11.249  530.934   16.301  504.585   15.543  230.138   3.5416  224.367   3.4637 5.771378 4.953805 
1 1 1   -5   12    5 o   73.719   1.7335   54.496   2.5511   56.226   3.5384   52.623   3.6813   74.943   2.3607   72.496   2.5390 2.447151 3.466911 
1 1 1   -5   12    6 o   21.904   4.3388   4.9826   1.9933   5.7775   2.7761   4.1368   2.8638   23.485   5.9106   20.324   6.3535 3.161036 8.677658 
1 1 1   -5   12    7 o  146.146   1.7864  214.015   5.2191  213.150   7.4895  214.831   7.2770  145.854   2.5675  146.437   2.4847 -0.5830231 3.572881 
1 1 1   -5   12    8 o   53.721   2.4713   29.554   2.5517   26.889   4.1293   31.201   3.2456   51.683   3.9948   55.759   2.9103 -4.076519 4.942540 
1 1 1   -5   12    9 o   51.796   2.3114   26.037   2.3158   30.504   3.9097   23.622   2.8742   55.082   3.5490   48.511   2.9624 6.570396 4.622890 
1 1 1   -5   12   10 o   60.255   1.7977   36.452   2.1623   35.778   2.9569   37.228   3.1701   59.664   2.4780   60.845   2.6051 -1.181316 3.595361 
1 1 1   -5   12   11 o   38.599   2.3887   15.282   1.8061   16.426   2.3848   13.743   2.7657   40.366   2.9540   36.831   3.7545 3.534084 4.777307 
1 1 1   -5   12   12 o   56.458   1.9376   32.131   2.1846   32.355   3.0149   31.883   3.1699   56.678   2.6597   56.238   2.8183 0.4397812 3.875143 
1 1 1   -5   12   13 o   33.857   2.9720   11.657   2.0009   12.155   3.0197   11.268   2.6716   34.468   4.3803   33.246   4.0179 1.222115 5.943951 
1 1 1   -5   12   14 o   21.679   4.1730   5.0700   1.8750   4.2151   2.6533   5.9228   2.6500   19.957   6.0910   23.401   5.7058 -3.444151 8.345988 
1 1 1   -5   12   15 o   20.961   3.4887   4.0114   1.8060   9.1556   2.6827  -0.2520   2.4423   29.721   4.5131   12.201   5.3213 17.51974 6.977402 
1 1 1   -5   13    1 o   53.668   1.8730   28.829   2.0096   28.545   2.7983   29.132   2.8878   53.395   2.6204   53.940   2.6768 -0.5449982 3.745920 
1 1 1   -5   13    2 o   99.293   1.5281   98.605   3.0315  100.123   4.4023   97.237   4.1805  100.017   2.2008   98.568   2.1206 1.448853 3.056245 
1 1 1   -5   13    3 o  157.309   1.8664  248.080   5.8564  243.730   8.5583  251.910   8.0312  156.002   2.7430  158.616   2.5317 -2.613907 3.732751 
1 1 1   -5   13    4 o  143.185   1.7122  205.025   4.8956  209.281   7.1552  201.279   6.7127  144.577   2.4745  141.793   2.3671 2.783356 3.424378 
1 1 1   -5   13    5 o   75.366   1.6177   56.592   2.4323   60.876   3.5975   52.985   3.3011   77.980   2.3067   72.752   2.2688 5.228500 3.235445 
1 1 1   -5   13    6 o  127.055   1.6629  161.675   4.2245  166.561   6.0012  156.874   5.9478  128.960   2.3268  125.150   2.3763 3.810326 3.325726 
1 1 1   -5   13    7 o   60.183   1.8568   36.490   2.2238   33.226   3.2026   39.528   3.0902   57.563   2.7818   62.804   2.4602 -5.240993 3.713655 
1 1 1   -5   13    8 o   36.255   2.9141   13.236   2.1119   12.942   2.9295   13.555   3.0473   35.838   4.0871   36.671   4.1549 -0.8332748 5.828174 
1 1 1   -5   13    9 o   80.109   1.5255   64.342   2.4438   65.628   3.4902   63.105   3.4229   80.894   2.1573   79.324   2.1575 1.570396 3.051038 
1 1 1   -5   13   10 o   49.680   1.9678   24.721   1.9309   24.188   2.5263   25.469   2.9944   49.060   2.5747   50.301   2.9765 -1.241177 3.935585 
1 1 1   -5   13   11 o  157.423   2.2553  244.251   6.8137  230.948   8.4146  269.585   11.612  151.494   2.7772  163.351   3.5542 -11.85715 4.510587 
1 1 1   -5   13   12 o   69.126   1.7934   48.225   2.4714   45.255   3.5648   50.973   3.4292   67.050   2.6583   71.202   2.4081 -4.151924 3.586846 
1 1 1   -5   13   13 o   31.333   4.6509   10.989   2.5532   9.2713   4.9497   11.612   2.9803   28.951   8.1847   33.716   4.4197 -4.765331 9.301751 
1 1 1   -5   13   14 o   20.444   4.0010   4.4789   1.6985   5.4466   2.5280   3.6826   2.2933   22.313   5.6551   18.575   5.6613 3.737846 8.001950 
1 1 1   -5   13   15 o   13.004   6.1008  -2.6169   4.0381  -2.6169   4.0381  ?   ?    13.004   6.1008  ?   ?       ?      ? 
1 1 1   -5   14    1 o  120.194   1.9365  145.627   4.3482  142.034   7.6190  147.362   5.2952  119.054   3.1998  121.334   2.1821 -2.279930 3.873022 
1 1 1   -5   14    2 f  100.822   1.5085  101.725   3.0413  102.911   4.3469  100.588   4.2566  101.397   2.1435  100.247   2.1231 1.149902 3.016959 
1 1 1   -5   14    3 o   47.720   2.1498   22.862   2.0387   23.274   2.7472   22.357   3.0417   48.205   2.8495   47.235   3.2197 0.9698296 4.299577 
1 1 1   -5   14    4 o   21.717   4.4611   4.7527   2.0478   3.9946   2.7238   5.7384   3.1057   19.951   6.1881   23.483   6.4275 -3.532246 8.922163 
1 1 1   -5   14    5 o   90.043   1.6236   81.527   2.9117   87.657   4.0501   74.970   4.1889   93.567   2.1642   86.518   2.4208 7.049187 3.247220 
1 1 1   -5   14    6 o   17.816   4.2812   2.3824   2.0480   5.0730   2.8848  -0.3516   2.9080   22.097   6.2489   13.536   5.8537 8.560749 8.562344 
1 1 1   -5   14    7 o   40.009   2.6456   15.918   2.1031   18.666   3.1569   13.725   2.8200   43.083   3.6637   36.935   3.8176 6.148441 5.291198 
1 1 1   -5   14    8 o   59.417   1.8914   35.408   2.2452   35.388   3.1033   35.430   3.2524   59.404   2.6120   59.431   2.7363 -0.2743912E-01 3.782871 
1 1 1   -5   14    9 o   73.324   1.5562   53.968   2.2814   54.769   3.2016   53.142   3.2517   73.881   2.1667   72.767   2.2343 1.113495 3.112374 
1 1 1   -5   14   10 o   86.166   1.5331   74.551   2.6415   74.477   3.6955   74.627   3.7770   86.127   2.1454   86.206   2.1907 -0.7959747E-01 3.066247 
1 1 1   -5   14   11 o   63.420   1.8391   40.452   2.3265   40.552   3.1786   40.337   3.4143   63.518   2.5021   63.323   2.6959 0.1950455 3.678156 
1 1 1   -5   14   12 o   84.936   1.6461   72.716   2.7901   70.101   4.0354   75.111   3.8618   83.450   2.4179   86.422   2.2343 -2.972321 3.292104 
1 1 1   -5   14   13 o   20.414   4.2039   4.1572   1.8997   2.3614   2.5305   6.4764   2.8757   16.376   5.9582   24.452   5.9323 -8.076523 8.407836 
1 1 1   -5   14   14 o   37.045   2.3739   13.969   1.7569   13.688   2.4200   14.283   2.5549   36.663   3.3003   37.428   3.4131 -0.7647972 4.747756 
1 1 1   -5   15    1 o  194.831   2.5649  376.472   8.5054  388.357   17.581  372.840   9.7184  196.689   4.4692  192.972   2.5181 3.716187 5.129734 
1 1 1   -5   15    2 o   88.980   4.4585   79.797   7.9334   80.654   11.180   78.928   11.260   89.468   6.2479   88.492   6.3621 0.9751053 8.916924 
1 1 1   -5   15    3 o   90.084   2.3605   83.305   3.9724   75.677   6.8246   87.214   4.8853   86.848   3.9290   93.320   2.6175 -6.471306 4.721094 
1 1 1   -5   15    4 o  119.466   1.5640  142.922   3.7364  141.472   5.3070  144.347   5.2613  118.864   2.2324  120.068   2.1910 -1.204498 3.127912 
1 1 1   -5   15    5 o  184.331   2.1517  340.007   7.9243  359.262   11.509  322.653   10.927  189.283   3.0403  179.379   3.0457 9.904053 4.303415 
1 1 1   -5   15    6 o  119.379   1.6309  142.811   3.8937  141.128   5.4983  144.504   5.5148  118.672   2.3166  120.086   2.2962 -1.413559 3.261783 
1 1 1   -5   15    7 o   25.665   3.9267   7.1871   2.0160   4.0424   2.9954   9.7910   2.7257   20.176   6.5222   31.155   4.3745 -10.97889 7.853367 
1 1 1   -5   15    8 o   56.332   1.9611   31.850   2.2038   28.805   3.0645   35.111   3.1715   53.538   2.8619   59.126   2.6820 -5.588375 3.922192 
1 1 1   -5   15    9 o   30.102   3.0453   9.2003   1.8321   9.3327   2.5535   9.0598   2.6300   30.336   4.2088   29.869   4.4026 0.4664421 6.090668 
1 1 1   -5   15   10 o   52.744   2.3043   28.401   2.4024   25.067   3.5329   31.268   3.2766   49.786   3.5481   55.702   2.9412 -5.915535 4.608629 
1 1 1   -5   15   11 o   47.883   2.3290   23.124   2.2236   25.803   3.2258   20.699   3.0692   50.535   3.1917   45.232   3.3928 5.303318 4.658092 
1 1 1   -5   15   12 o   41.353   2.2965   17.284   1.8971   18.487   2.7414   16.178   2.6281   42.738   3.2072   39.968   3.2878 2.770195 4.592958 
1 1 1   -5   15   13 o   15.569   4.0813   1.8430   1.8030   3.2265   2.3596  -0.0984   2.7951   17.803   5.7911   13.336   5.7527 4.467141 8.162700 
1 1 1   -5   15   14 o   32.121   3.8758   9.2417   2.0329   7.9990   2.2638   14.420   4.6212   27.933   4.0521   36.309   6.6081 -8.375616 7.751530 
1 1 1   -5   16    1 f  207.366   2.6830  430.643   9.5538  433.078   19.368  429.860   10.983  207.573   4.6655  207.159   2.6508 0.4136963 5.365950 
1 1 1   -5   16    2 o   52.491   2.2608   24.230   2.0007   34.230   4.4752   21.732   2.2367   58.399   3.8316   46.584   2.4007 11.81444 4.521546 
1 1 1   -5   16    3 o  126.977   1.9970  164.396   4.7251  153.712   8.2240  169.661   5.7730  123.789   3.3218  130.164   2.2176 -6.375023 3.993964 
1 1 1   -5   16    4 o  149.682   1.7920  224.296   5.3593  228.337   7.7815  220.648   7.3920  150.959   2.5774  148.405   2.4905 2.553665 3.584034 
1 1 1   -5   16    5 o   84.285   1.5120   71.159   2.5479   68.569   3.5850   73.803   3.6217   82.733   2.1666   85.836   2.1097 -3.103310 3.024041 
1 1 1   -5   16    6 o   75.125   1.6688   56.771   2.4650   57.662   3.2185   55.505   3.8335   75.859   2.1214   74.391   2.5766 1.468132 3.337555 
1 1 1   -5   16    7 o  162.171   1.8829  263.909   6.1046  259.588   8.7126  268.076   8.5559  160.858   2.7082  163.484   2.6167 -2.626114 3.765824 
1 1 1   -5   16    8 o   13.835   4.0161  -0.4508   1.9732  -3.0418   2.7109   2.4685   2.8776   10.445   4.9251   17.225   6.3452 -6.779821 8.032269 
1 1 1   -5   16    9 o   44.092   2.2099   19.606   1.9314   19.666   2.5681   19.528   2.9304   44.193   2.9055   43.990   3.3307 0.2026634 4.419878 
1 1 1   -5   16   10 o   18.395   4.4375   2.7236   2.2158  -0.4374   3.2567   5.4480   3.0234   14.135   6.1548   22.655   6.3942 -8.520054 8.875090 
1 1 1   -5   16   11 o   43.273   2.3837   18.932   2.0622   19.058   2.8838   18.801   2.9502   43.427   3.3203   43.120   3.4209 0.3069382 4.767330 
1 1 1   -5   16   12 o   29.217   2.9182   8.5314   1.6882   9.9846   2.6205   7.5004   2.2072   31.296   4.1867   27.139   4.0664 4.156509 5.836444 
1 1 1   -5   16   13 o   24.682   3.7077   6.4987   1.7633   5.8463   2.3428   7.3513   2.6782   23.259   5.1718   26.105   5.3141 -2.845428 7.415329 
1 1 1   -5   16   14 o   43.781   2.0015   19.408   1.7461   21.912   2.5641   17.243   2.3844   46.419   2.7619   41.143   2.8977 5.276241 4.003058 
1 1 1   -5   17    1 o   54.563   1.9286   28.486   1.9260   33.182   3.6469   26.670   2.2680   57.520   3.1702   51.607   2.1974 5.912552 3.857254 
1 1 1   -5   17    2 o   69.858   1.7211   47.675   2.1168   51.447   4.2043   46.394   2.4500   71.636   2.9345   68.081   1.7993 3.554962 3.442207 
1 1 1   -5   17    3 o   47.570   2.2973   21.984   1.9726   24.383   3.7860   21.091   2.3112   49.263   3.8426   45.878   2.5188 3.384792 4.594562 
1 1 1   -5   17    4 o   96.934   1.7170   94.327   2.9067   93.870   5.7319   94.486   3.3725   96.722   2.9631   97.147   1.7358 -0.4253235 3.434051 
1 1 1   -5   17    5 o   98.867   1.5241   97.870   3.0112   96.095   4.1618   99.820   4.3622   97.930   2.1249   99.804   2.1854 -1.874435 3.048114 
1 1 1   -5   17    6 o   83.780   1.5805   70.588   2.6385   74.567   3.6491   66.229   3.8194   86.272   2.1149   81.288   2.3493 4.984398 3.161023 
1 1 1   -5   17    7 o   56.594   1.8951   32.291   2.1337   33.438   2.9042   30.946   3.1452   57.705   2.5164   55.482   2.8344 2.223007 3.790242 
1 1 1   -5   17    8 o   54.870   1.8934   30.102   2.0692   28.504   2.7771   32.097   3.1022   53.250   2.6076   56.491   2.7458 -3.240860 3.786713 
1 1 1   -5   17    9 o   44.454   2.4844   19.905   2.2040   18.245   3.0190   21.800   3.2249   42.471   3.5541   46.437   3.4723 -3.966160 4.968811 
1 1 1   -5   17   10 f   40.147   2.5842   16.277   2.0676   15.779   2.7915   16.881   3.0773   39.486   3.5349   40.807   3.7705 -1.321564 5.168376 
1 1 1   -5   17   11 o   35.015   3.0911   12.626   2.1271   15.489   3.0395   9.8768   2.9779   39.015   3.8953   31.015   4.8007 7.999327 6.182201 
1 1 1   -5   17   12 o   18.107   3.7887   2.6234   1.3609   5.6738   2.7400   1.6246   1.5679   22.870   5.9388   13.344   4.7062 9.525944 7.577424 
1 1 1   -5   17   13 o   48.942   2.0480   24.293   2.0046   24.262   2.8440   24.323   2.8259   48.908   2.9075   48.975   2.8850 -0.6762314E-01 4.095953 
1 1 1   -5   18    1 o   99.419   1.8512   99.162   2.9293   98.961   6.5888   99.212   3.2702   99.281   3.3183   99.556   1.6424 -0.2759094 3.702487 
1 1 1   -5   18    2 o  189.790   2.4329  358.221   8.0459  369.260   16.053  354.517   9.2981  191.515   4.1911  188.065   2.4720 3.449936 4.865832 
1 1 1   -5   18    3 o   35.995   3.2571   14.783   1.9081   10.234   3.5503   16.631   2.2627   31.274   5.8920   40.717   2.7785 -9.442890 6.514268 
1 1 1   -5   18    4 o   89.104   1.6376   78.001   2.6166   83.179   5.0328   76.082   3.0631   91.045   2.7639   87.164   1.7571 3.880531 3.275158 
1 1 1   -5   18    5 o   57.956   1.8558   32.173   1.8497   36.677   3.8537   30.824   2.1084   60.434   3.1883   55.478   1.9002 4.956390 3.711625 
1 1 1   -5   18    6 o   50.826   2.3922   26.000   2.3944   26.124   3.7299   25.912   3.1229   50.898   3.6641   50.754   3.0765 0.1443672 4.784369 
1 1 1   -5   18    7 o   87.620   1.4812   77.036   2.5896   76.794   3.5404   77.315   3.7977   87.483   2.0235   87.758   2.1637 -0.2745361 2.962465 
1 1 1   -5   18    8 o   46.543   1.9243   21.538   1.7802   19.120   2.3698   24.671   2.6968   43.581   2.7189   49.505   2.7238 -5.923855 3.848538 
1 1 1   -5   18    9 o   29.518   3.4734   8.5345   1.9342   5.6590   2.4664   13.127   3.1170   23.071   5.4295   35.965   4.3334 -12.89375 6.946767 
1 1 1   -5   18   10 o   47.165   2.2186   22.417   2.0805   22.147   2.7873   22.757   3.1262   46.867   2.9736   47.463   3.2932 -0.5966301 4.437108 
1 1 1   -5   18   11 o   31.740   3.4810   10.710   2.0675   9.7111   3.3270   11.338   2.6389   30.122   5.7291   33.357   3.9555 -3.234488 6.961974 
1 1 1   -5   18   12 o   40.751   2.3254   15.198   1.7953   22.672   3.2315   11.861   2.1592   47.273   3.4179   34.228   3.1542 13.04473 4.650888 
1 1 1   -5   18   13 o   41.946   2.2766   17.976   1.8976   16.623   2.7748   19.165   2.6008   40.410   3.4333   43.482   2.9906 -3.072014 4.553174 
1 1 1   -5   19    1 o  119.960   1.8865  147.159   3.7466  139.350   7.8811  149.439   4.2585  117.756   3.3463  122.163   1.7430 -4.407303 3.773064 
1 1 1   -5   19    2 o   88.748   1.6034   76.468   2.5220   84.308   4.9808   73.765   2.9246   91.666   2.7168   85.830   1.7037 5.835632 3.206828 
1 1 1   -5   19    3 o   31.810   3.1305   9.2336   1.8933   14.038   3.3540   6.9868   2.2937   37.299   4.4962   26.321   4.3571 10.97778 6.260997 
1 1 1   -5   19    4 o   77.777   1.7405   62.052   2.4241   57.457   4.5095   63.919   2.8748   75.659   2.9801   79.895   1.7991 -4.236038 3.481091 
1 1 1   -5   19    5 o  148.565   2.0811  224.197   5.3069  217.450   10.662  226.419   6.1186  146.854   3.6302  150.276   2.0358 -3.422379 4.162110 
1 1 1   -5   19    6 o   16.456   4.0594   2.2011   1.9208  -2.1969   3.4179   4.2311   2.3222   12.891   5.8891   20.022   5.5886 -7.130758 8.118708 
1 1 1   -5   19    7 f   29.375   3.6840   9.3886   1.9402   7.8520   3.3819   10.142   2.3688   27.076   6.3487   31.674   3.7393 -4.598190 7.368047 
1 1 1   -5   19    8 o   24.460   5.1593   4.5847   2.1242   9.9765   5.4665   3.6258   2.3053   30.214   8.6205   18.706   5.6712 11.50816 10.31867 
1 1 1   -5   19    9 o   55.282   2.8582   30.609   2.7971   32.052   5.4571   30.095   3.2576   55.949   4.8768   54.615   2.9823 1.333977 5.716372 
1 1 1   -5   19   10 o   29.967   4.8359   9.7552   2.6880   9.8102   4.7682   9.7296   3.2544   29.725   7.8880   30.209   5.5967 -0.4839783 9.671827 
1 1 1   -5   19   11 o   15.520   4.6997   0.4330   2.4265  -1.4317   4.7336   1.0977   2.8261   16.104   7.1883   14.936   6.0561 1.167563 9.399377 
1 1 1   -5   19   12 o   25.574   4.4812   6.7965   1.7863   7.3546   4.6642   6.7005   1.9338   25.577   8.1258   25.571   3.7812 0.5451202E-02 8.962427 
1 1 1   -5   19   13 o   14.264   4.0635   1.5985   1.5345  -2.2785   4.3730   2.1430   1.6387   14.134   6.5388   14.394   4.8261 -0.2600183 8.126964 
1 1 1   -5   20    1 o   81.326   1.7036   66.490   2.3596   65.933   4.8256   66.665   2.7051   81.050   2.9769   81.602   1.6575 -0.5520859 3.407218 
1 1 1   -5   20    2 o   88.083   1.9349   79.021   2.7262   75.860   6.0302   79.833   3.0564   86.873   3.4707   89.293   1.7114 -2.419868 3.869718 
1 1 1   -5   20    3 o  113.148   1.7359  128.385   3.4640  128.540   6.7376  128.329   4.0386  113.109   2.9784  113.187   1.7840 -0.7785797E-01 3.471820 
1 1 1   -5   20    4 o   90.819   1.6660   83.370   2.6843   81.513   5.1414   84.065   3.1473   90.041   2.8550   91.597   1.7180 -1.556435 3.332091 
1 1 1   -5   20    5 o   68.726   1.7738   47.901   2.1482   46.569   4.1509   48.388   2.5106   67.983   3.0529   69.469   1.8070 -1.485863 3.547587 
1 1 1   -5   20    6 o   35.658   3.4599   15.547   1.9752   8.1545   3.4321   19.208   2.4153   27.615   6.3440   43.701   2.7635 -16.08621 6.919777 
1 1 1   -5   20    7 o  151.958   2.0912  233.468   5.5645  231.198   10.903  234.268   6.4705  151.167   3.6064  152.749   2.1180 -1.582397 4.182402 
1 1 1   -5   20    8 o   54.755   2.6848   30.054   2.1642   30.789   5.3984   29.913   2.3623   54.925   4.9143   54.584   2.1639 0.3413811 5.369582 
1 1 1   -5   20    9 o   26.841   4.5333   7.2240   1.9700   8.1574   4.7209   7.0272   2.1677   27.392   8.0751   26.290   4.1228 1.102690 9.066683 
1 1 1   -5   20   10 o   43.679   3.2405   21.012   2.0874   17.372   4.8874   21.825   2.3086   40.811   5.9878   46.546   2.4799 -5.734161 6.480991 
1 1 1   -5   20   11 o   62.654   2.2523   35.769   2.1447   46.164   5.4231   33.842   2.3350   67.278   4.0304   58.030   2.0119 9.247223 4.504660 
1 1 1   -5   20   12 o   22.084   4.6153   3.8444   1.4891   7.8041   4.6829   3.3990   1.5707   26.353   8.1018   17.816   4.4230 8.537241 9.230502 
1 1 1   -5   21    1 o   76.274   1.7373   58.216   2.2792   58.787   4.6137   58.032   2.6215   76.444   3.0177   76.104   1.7223 0.3397980 3.474607 
1 1 1   -5   21    2 o   83.429   1.8613   66.690   2.4882   75.439   5.7134   64.642   2.7640   86.538   3.3011   80.320   1.7206 6.217552 3.722623 
1 1 1   -5   21    3 o  142.643   2.0287  207.977   5.1035  197.754   9.7902  211.791   5.9803  139.986   3.4968  145.300   2.0579 -5.313934 4.057443 
1 1 1   -5   21    4 o   45.770   2.2120   20.972   1.7924   21.431   3.4802   20.806   2.0911   46.025   3.7808   45.515   2.2971 0.5105782 4.423923 
1 1 1   -5   21    5 o   67.672   1.7834   47.129   2.1563   43.524   4.0209   48.584   2.5547   65.734   3.0585   69.611   1.8350 -3.877495 3.566715 
1 1 1   -5   21    6 o   66.734   1.8236   46.346   2.1878   41.201   3.9949   48.549   2.6147   63.903   3.1258   69.565   1.8794 -5.662056 3.647263 
1 1 1   -5   21    7 o   36.808   3.5626   12.697   2.1607   15.898   4.8701   11.913   2.4109   39.270   6.2007   34.345   3.5099 4.925407 7.125192 
1 1 1   -5   21    8 o   21.121   5.1215   4.0121   2.3202   5.3102   4.7459   3.6044   2.6597   23.348   8.1925   18.893   6.1484 4.455145 10.24301 
1 1 1   -5   21    9 o   45.081   2.9527   19.001   2.2347   24.058   4.9174   17.685   2.5087   48.327   5.0876   41.836   2.9983 6.490940 5.905378 
1 1 1   -5   21   10 o   41.965   3.3227   18.616   2.2126   17.235   4.8679   18.976   2.4840   40.595   5.9957   43.335   2.8661 -2.740017 6.645492 
1 1 1   -5   21   11 o   54.013   2.4686   27.168   2.0011   33.964   5.0968   25.930   2.1758   57.306   4.4469   50.720   2.1450 6.586575 4.937230 
1 1 1   -5   21   12 f   25.185   4.2579   5.8626   1.4596   8.6801   4.4954   5.5305   1.5433   27.146   7.8409   23.225   3.3225 3.921637 8.515739 
1 1 1   -5   22    1 o   47.738   2.2910   24.057   1.8350   20.992   3.6998   25.057   2.1133   45.510   4.0649   49.966   2.1147 -4.456020 4.582099 
1 1 1   -5   22    2 o   91.050   1.9028   83.654   2.8207   82.879   6.1385   83.861   3.1759   90.632   3.3865   91.468   1.7361 -0.8357086 3.805564 
1 1 1   -5   22    3 o   96.212   1.8076   96.514   3.0068   85.978   5.8420  100.311   3.5070   92.382   3.1619  100.041   1.7528 -7.659096 3.615177 
1 1 1   -5   22    4 o  104.515   1.7009  110.220   3.1197  108.909   6.0923  110.685   3.6320  103.963   2.9301  105.067   1.7284 -1.104515 3.401856 
1 1 1   -5   22    5 o   52.064   1.9786   27.778   1.8179   26.256   3.4777   28.350   2.1325   50.979   3.4109   53.150   2.0061 -2.171173 3.957124 
1 1 1   -5   22    6 o   91.386   1.9798   83.032   3.0047   85.860   6.4306   82.242   3.3986   92.213   3.4868   90.560   1.8764 1.653137 3.959668 
1 1 1   -5   22    7 o   61.078   2.4423   36.955   2.6491   39.490   5.1708   36.053   3.0847   62.309   4.1493   59.847   2.5772 2.462471 4.884511 
1 1 1   -5   22    8 o   39.933   3.2833   16.023   1.9981   16.852   4.7893   15.849   2.1986   40.233   5.9520   39.634   2.7737 0.5986595 6.566571 
1 1 1   -5   22    9 o   18.460   4.8790   1.5975   1.9194   5.8362   4.7824   0.7837   2.0955   24.015   8.2431   12.904   5.2221 11.11015 9.758003 
1 1 1   -5   22   10 o   32.130   3.9333   9.5876   1.8929   13.185   4.7175   8.8972   2.0666   34.666   7.0492   29.593   3.4916 5.073061 7.866534 
1 1 1   -5   22   11 o   72.803   2.1348   50.290   2.5020   59.796   5.7627   48.082   2.7774   76.483   3.7673   69.123   2.0090 7.359642 4.269526 
1 1 1   -5   23    1 o   96.028   1.7814   92.842   2.8093   92.565   6.0517   92.918   3.1718   95.781   3.1592   96.276   1.6472 -0.4958801 3.562821 
1 1 1   -5   23    2 o   80.871   1.8783   68.205   2.4142   61.914   5.3022   69.851   2.7116   78.267   3.3872   83.474   1.6242 -5.206711 3.756530 
1 1 1   -5   23    3 o   21.724   3.9831   3.6873   1.7481   9.0380   3.3179   1.6312   2.0568   29.115   5.9039   14.333   5.3483 14.78164 7.966140 
1 1 1   -5   23    4 o   49.001   2.1447   25.534   1.9105   20.746   3.3289   27.885   2.3330   45.300   3.6742   52.702   2.2134 -7.401627 4.289424 
1 1 1   -5   23    5 o   29.171   3.4590   10.137   1.6330   6.4111   3.1071   11.558   1.9195   24.458   6.3115   33.885   2.8325 -9.426628 6.917965 
1 1 1   -5   23    6 o   50.905   2.8288   28.063   2.1198   23.747   5.0224   28.999   2.3383   48.086   5.2223   53.725   2.1762 -5.639004 5.657591 
1 1 1   -5   23    7 o   81.306   2.0509   64.386   2.7983   71.146   5.9919   62.501   3.1646   83.736   3.5778   78.876   2.0061 4.860222 4.101858 
1 1 1   -5   23    8 o   44.712   3.0110   19.296   2.2566   22.529   4.8910   18.422   2.5435   46.724   5.2339   42.701   2.9783 4.023521 6.021929 
1 1 1   -5   23    9 o   93.045   1.9891   80.617   3.1265  100.642   6.8081   75.265   3.5196   99.567   3.4189   86.523   2.0339 13.04373 3.978123 
1 1 1   -5   23   10 o   63.443   2.1959   36.643   2.1619   48.037   5.3355   34.404   2.3648   68.433   3.8983   58.453   2.0228 9.980297 4.391888 
1 1 1   -5   23   11 o   12.058   3.8611  -0.3083   1.6806  -4.7082   4.3516   0.4630   1.8219   12.678   6.0685   11.438   4.7756 1.239871 7.722273 
1 1 1   -5   24    1 o  131.393   1.9940  174.962   4.3833  171.499   9.1607  175.990   4.9918  130.313   3.5149  132.473   1.8841 -2.159668 3.988022 
1 1 1   -5   24    2 o   69.487   1.6842   48.334   2.0259   48.836   4.0622   48.167   2.3372   69.649   2.9162   69.325   1.6857 0.3242188 3.368370 
1 1 1   -5   24    3 o   24.820   3.7963   6.6581   1.6391   5.8631   3.2845   6.9217   1.8915   23.469   6.6775   26.170   3.6138 -2.700901 7.592690 
1 1 1   -5   24    4 o   55.340   1.9667   31.703   1.8458   29.242   3.7225   32.506   2.1255   53.763   3.4619   56.917   1.8672 -3.154228 3.933366 
1 1 1   -5   24    5 o   18.682   4.8169   1.6103   1.8709   6.3054   4.6677   0.7116   2.0421   24.687   8.1451   12.677   5.1447 12.01064 9.633794 
1 1 1   -5   24    6 o  100.721   1.9557  102.135   3.2180  102.707   6.9923  101.981   3.6247  100.645   3.4738  100.798   1.7980 -0.1526566 3.911497 
1 1 1   -5   24    7 o  100.214   1.9522   99.774   3.2585  104.221   6.9588   98.524   3.6877  101.375   3.4322   99.054   1.8615 2.320877 3.904499 
1 1 1   -5   24    8 o   73.509   2.1693   53.702   2.6699   56.671   5.6694   52.856   3.0265   74.535   3.8032   72.483   2.0877 2.052086 4.338538 
1 1 1   -5   24    9 f   25.261   4.7321   6.7550   2.0709   7.4600   4.6829   6.5836   2.3090   25.736   8.1385   24.785   4.8305 0.9519444 9.464109 
1 1 1   -5   24   10 o   18.540   4.8597   2.6233   1.9050   4.3139   4.6741   2.2866   2.0861   21.565   8.0593   15.515   5.4327 6.050180 9.719384 
1 1 1   -5   25    1 o   70.799   1.6305   48.775   2.0896   54.211   3.9926   46.724   2.4523   73.355   2.7215   68.244   1.7967 5.110428 3.261065 
1 1 1   -5   25    2 o   89.803   1.6746   83.156   2.5749   77.107   5.1309   85.192   2.9769   87.429   2.9343   92.177   1.6148 -4.748421 3.349275 
1 1 1   -5   25    3 o   29.877   3.4052   10.077   1.5919   7.9028   3.2998   10.736   1.8174   27.108   6.2156   32.646   2.7834 -5.537455 6.810412 
1 1 1   -5   25    4 o   75.538   2.0339   57.169   2.4348   58.171   5.5264   56.928   2.7122   75.752   3.6477   75.325   1.8003 0.4264832 4.067774 
1 1 1   -5   25    5 o   22.378   4.4149   5.7487   1.8784   2.7020   4.5547   6.3731   2.0619   19.756   7.8077   25.000   4.1238 -5.243576 8.829793 
1 1 1   -5   25    6 o   18.678   4.8737   1.0041   2.3813   6.7569   4.5776  -1.1303   2.7883   25.127   8.0568   12.229   5.4862 12.89812 9.747322 
1 1 1   -5   25    7 o   31.262   4.3536   12.569   2.0513   7.1314   4.6801   13.862   2.2821   25.535   8.1424   36.989   3.0849 -11.45477 8.707145 
1 1 1   -5   25    8 o   60.101   2.3351   33.618   2.4489   43.423   5.1090   30.693   2.7903   65.087   3.9247   55.115   2.5313 9.972023 4.670208 
1 1 1   -5   25    9 o   45.147   2.6371   16.109   1.8820   29.578   4.7979   13.660   2.0459   53.556   4.4794   36.739   2.7844 16.81721 5.274267 
1 1 1   -5   26    1 o   75.079   1.6121   55.878   2.1711   58.540   4.1545   54.877   2.5465   76.199   2.7260   73.958   1.7216 2.241280 3.224159 
1 1 1   -5   26    2 o   72.943   1.6807   54.308   2.1539   51.953   4.1625   55.169   2.5171   71.732   2.9014   74.153   1.6972 -2.420830 3.361366 
1 1 1   -5   26    3 o   89.223   1.8557   77.737   2.6392   84.456   6.0412   76.152   2.9339   91.323   3.3076   87.122   1.6838 4.201164 3.711493 
1 1 1   -5   26    4 f   41.887   3.2241   19.844   1.8640   15.419   4.6457   20.693   2.0349   38.423   6.0454   45.351   2.2435 -6.928303 6.448288 
1 1 1   -5   26    5 o   31.640   4.2674   12.737   1.8542   7.5459   4.6681   13.709   2.0204   26.400   8.0834   36.880   2.7391 -10.48015 8.534877 
1 1 1   -5   26    6 o   74.608   1.9873   50.742   2.4530   66.511   5.5565   46.925   2.7339   80.902   3.4341   68.315   2.0009 12.58787 3.974524 
1 1 1   -5   26    7 o   45.262   2.9916   20.268   2.3299   22.718   4.8125   19.517   2.6627   46.671   5.1558   43.853   3.0360 2.817886 5.983274 
1 1 1   -5   26    8 o   62.877   2.2802   38.117   2.5016   44.550   5.1167   36.096   2.8677   65.950   3.8792   59.804   2.3976 6.146763 4.560326 
1 1 1   -5   26    9 o   18.205   5.3541   2.7973   3.2103   3.3591   4.1550   1.9654   5.0566   18.493   7.4070   17.917   7.7333 0.5758629 10.70825 
1 1 1   -5   27    1 o   87.068   1.5831   75.532   2.4356   77.838   4.7545   74.712   2.8359   87.840   2.7064   86.296   1.6431 1.543549 3.166129 
1 1 1   -5   27    2 o   54.909   1.9771   30.886   1.9861   29.240   3.5819   31.617   2.3866   53.734   3.3330   56.084   2.1277 -2.350491 3.954248 
1 1 1   -5   27    3 o   64.577   2.1524   41.788   2.0766   42.595   5.0833   41.626   2.2751   64.742   3.9258   64.413   1.7661 0.3293991 4.304732 
1 1 1   -5   27    4 o   21.285   4.4014   5.1718   1.7335   2.6293   4.4673   5.6225   1.8809   19.471   7.7205   23.100   4.2288 -3.629309 8.802767 
1 1 1   -5   27    5 o   38.002   3.1224   13.344   1.7257   17.019   4.5873   12.738   1.8625   40.464   5.6684   35.541   2.6202 4.922981 6.244725 
1 1 1   -5   27    6 o   56.536   2.8143   32.240   2.2761   33.691   5.8843   31.985   2.4682   56.748   5.1846   56.323   2.1911 0.4245720 5.628618 
1 1 1   -5   27    7 o  111.121   1.9824  123.049   3.7431  128.840   7.7691  121.299   4.2716  112.439   3.4548  109.804   1.9451 2.635010 3.964716 
1 1 1   -5   27    8 o   29.162   4.1263   9.4727   1.9561   9.6968   4.2260   9.4116   2.2068   28.277   7.3906   30.048   3.6721 -1.770807 8.252585 
1 1 1   -5   28    1 o   84.195   1.5997   71.482   2.5032   71.129   4.4484   71.646   3.0282   83.932   2.6500   84.457   1.7927 -0.5244217 3.199415 
1 1 1   -5   28    2 o   80.938   2.1529   62.995   2.5188   71.244   6.5815   61.579   2.7263   83.559   3.9382   78.317   1.7406 5.242599 4.305737 
1 1 1   -5   28    3 o   51.914   2.4927   26.020   1.8925   29.393   4.8698   25.420   2.0540   53.539   4.5479   50.290   2.0422 3.249428 4.985334 
1 1 1   -5   28    4 o   90.838   1.9616   81.793   2.7498   86.281   6.5123   80.819   3.0335   91.979   3.5401   89.697   1.6910 2.282738 3.923216 
1 1 1   -5   28    5 o   16.323   4.8106   1.4516   1.6489   1.1196   5.6818   1.4821   1.7230   19.382   8.2766   13.264   4.9058 6.117915 9.621284 
1 1 1   -5   28    6 o   59.921   2.3741   34.301   2.2301   40.234   5.3007   33.025   2.4582   62.577   4.2354   57.266   2.1463 5.311207 4.748159 
1 1 1   -5   28    7 o   82.915   1.9307   67.114   2.7392   77.675   5.7470   64.009   3.1158   86.387   3.3263   79.444   1.9610 6.942802 3.861366 
1 1 1   -5   29    1 o   31.652   4.6257   12.719   2.0248   8.2232   5.3883   13.458   2.1849   26.902   8.7512   36.403   3.0010 -9.500675 9.251454 
1 1 1   -5   29    2 o   19.717   4.2992   4.5611   2.0967  -1.4579   4.4842   6.2452   2.3720   15.396   6.9301   24.038   5.0896 -8.642414 8.598306 
1 1 1   -5   29    3 f   56.109   2.2896   28.104   1.8630   38.145   5.0438   26.518   2.0047   60.887   4.1419   51.330   1.9528 9.556820 4.579149 
1 1 1   -5   29    4 o   47.324   2.6714   21.068   1.7741   25.612   4.8730   20.373   1.9048   49.671   4.9053   44.977   2.1175 4.693356 5.342873 
1 1 1   -5   29    5 o   49.367   2.7527   22.927   2.2379   28.884   5.0496   21.472   2.4965   52.693   4.7916   46.041   2.7111 6.651375 5.505403 
1 1 1   -5   30    1 f   20.132   4.7798   3.5754   1.8931   5.5380   4.3367   3.1134   2.1042   22.976   7.8509   17.287   5.4543 5.689495 9.559637 
1 1 1   -5   30    2 o   19.197   4.7472   3.6254   1.9777   2.7590   4.4982   3.8330   2.2020   19.491   7.7413   18.903   5.4968 0.5886250 9.494347 
1 1 1   -5   30    3 o   71.265   2.2185   43.339   2.3744   65.877   6.2896   39.593   2.5641   79.881   3.9368   62.649   2.0464 17.23200 4.436928 
1 1 1   -4    0    1 o   64.541   1.6454   41.892   2.1154   43.624   2.9687   40.105   3.0152   65.912   2.2578   63.171   2.3941 0.000000 0.000000 
1 1 1   -4    0    2 o   87.264   1.8796   75.925   3.2147   79.044   5.0943   73.861   4.1439   88.720   2.8776   85.808   2.4189 0.000000 0.000000 
1 1 1   -4    0    3 o   41.456   1.9794   17.410   1.5698   17.550   2.5806   17.328   1.9779   41.511   3.1441   41.401   2.4056 0.000000 0.000000 
1 1 1   -4    0    4 o  128.241   2.0523  164.975   5.2535  157.282   7.4247  172.688   7.4344  125.234   2.9681  131.249   2.8351 0.000000 0.000000 
1 1 1   -4    0    5 o  170.405   2.5889  291.222   8.8132  285.833   12.429  296.671   12.498  168.814   3.6853  171.996   3.6369 0.000000 0.000000 
1 1 1   -4    0    6 o   46.719   2.1518   22.147   1.9878   21.727   2.9014   22.518   2.7288   46.271   3.1653   47.168   2.9157 0.000000 0.000000 
1 1 1   -4    0    7 o   18.250   5.4118   4.0089   2.5780  -0.1011   3.5989   8.3408   3.6948   10.845   7.0674   25.654   8.1977 0.000000 0.000000 
1 1 1   -4    0    8 o  196.995   3.0252  389.249   11.902  374.788   16.763  403.949   16.901  193.292   4.3410  200.699   4.2147 0.000000 0.000000 
1 1 1   -4    0    9 o  342.162   5.2443  1179.11   35.811  1188.33   49.613  1169.07   51.743  343.621   7.2263  340.704   7.6020 0.000000 0.000000 
1 1 1   -4    0   10 o  107.399   2.2468  115.751   4.8153  113.189   6.7081  118.475   6.9165  106.172   3.1653  108.627   3.1897 0.000000 0.000000 
1 1 1   -4    0   11 o   52.014   3.4445   28.102   3.4432   26.874   5.3966   28.945   4.4717   50.836   5.4167   53.193   4.2566 0.000000 0.000000 
1 1 1   -4    0   12 o   9.8201   4.7673  -1.9742   2.7898  -5.0622   5.0794  -0.6402   3.3384   9.7756   6.9118   9.8646   6.5676 0.000000 0.000000 
1 1 1   -4    0   13 f   56.861   2.9151   33.565   3.0649   31.688   5.2869   34.515   3.7615   55.380   4.8439   58.342   3.2447 0.000000 0.000000 
1 1 1   -4    0   14 o   36.650   4.2040   14.459   2.8465   16.003   4.0061   12.884   4.0454   39.484   5.0469   33.817   6.7249 0.000000 0.000000 
1 1 1   -4    0   15 o   59.173   2.5935   35.752   3.0368   32.956   4.2992   38.537   4.2902   56.786   3.8206   61.560   3.5084 0.000000 0.000000 
1 1 1   -4    0   16 o   43.211   3.0875   20.108   2.5126   16.951   3.9173   22.315   3.2751   39.832   5.0485   46.589   3.5559 0.000000 0.000000 
1 1 1   -4    1    1 o  149.274   1.6772  222.694   4.9909  228.418   7.4026  217.924   6.7578  151.022   2.4508  147.526   2.2904 3.496094 3.354448 
1 1 1   -4    1    2 o  149.323   1.6129  223.316   4.8160  219.786   6.8372  226.792   6.7847  148.150   2.3075  150.497   2.2541 -2.347321 3.225777 
1 1 1   -4    1    3 o  148.806   1.6203  221.764   4.8221  222.779   6.8302  220.756   6.8088  149.146   2.2898  148.467   2.2930 0.6791840 3.240529 
1 1 1   -4    1    4 o   22.721   2.9869   5.3713   1.3118   6.6800   1.8462   4.0366   1.8644   25.802   3.5775   19.641   4.7840 6.161430 5.973717 
1 1 1   -4    1    5 o   49.988   1.4484   25.172   1.4388   27.341   1.9879   22.785   2.0850   52.267   1.9017   47.708   2.1852 4.559635 2.896826 
1 1 1   -4    1    6 o  241.323   2.5163  583.675   12.144  577.940   17.198  589.380   17.151  240.137   3.5809  242.509   3.5362 -2.371521 5.032674 
1 1 1   -4    1    7 o  110.027   1.4309  120.957   3.1462  116.790   4.3419  125.562   4.5651  108.036   2.0095  112.018   2.0377 -3.982651 2.861837 
1 1 1   -4    1    8 o  177.333   1.9704  314.878   6.9878  313.999   9.8127  315.783   9.9533  177.083   2.7706  177.582   2.8024 -0.4997406 3.940835 
1 1 1   -4    1    9 o  225.253   2.5077  508.619   11.297  504.295   15.931  512.994   16.023  224.290   3.5515  226.217   3.5414 -1.927689 5.015419 
1 1 1   -4    1   10 o   22.745   4.4760   5.4007   2.1158   5.8799   2.9153   4.8674   3.0754   23.675   6.1155   21.815   6.5376 1.860716 8.952040 
1 1 1   -4    1   11 o   28.243   3.3839   8.1468   1.8633   9.2721   2.7221   7.1546   2.5561   30.315   4.4897   26.171   5.0641 4.144205 6.767739 
1 1 1   -4    1   12 o   31.752   3.0324   10.253   1.9160   11.161   2.6710   9.2907   2.7502   33.231   4.0188   30.274   4.5422 2.957024 6.064805 
1 1 1   -4    1   13 o   44.269   2.2209   19.878   1.9319   19.195   2.9985   20.364   2.5261   43.575   3.4406   44.963   2.8091 -1.387955 4.441734 
1 1 1   -4    1   14 f   92.886   1.5181   86.666   2.8137   86.918   4.1243   86.448   3.8483   92.997   2.2174   92.774   2.0740 0.2229385 3.036217 
1 1 1   -4    1   15 o   57.249   1.7410   33.032   1.9915   33.700   2.7746   32.323   2.8602   57.857   2.3978   56.642   2.5248 1.214844 3.482009 
1 1 1   -4    1   16 o   64.052   1.9596   41.483   2.4956   40.773   3.3404   42.380   3.7544   63.475   2.6313   64.630   2.9046 -1.154823 3.919199 
1 1 1   -4    2    1 o   90.386   1.2006   81.926   2.1650   78.744   3.1362   84.822   2.9924   88.703   1.7678   92.068   1.6251 -3.365417 2.401264 
1 1 1   -4    2    2 o   64.603   1.1879   41.765   1.5347   42.436   2.1791   41.103   2.1619   65.119   1.6732   64.088   1.6867 1.031395 2.375801 
1 1 1   -4    2    3 o   79.869   1.1779   63.851   1.8812   62.405   2.6618   65.294   2.6590   78.964   1.6854   80.773   1.6460 -1.808891 2.355812 
1 1 1   -4    2    4 o   12.872   3.2054   0.4068   1.2652  -1.9355   1.7334   3.0772   1.8509   8.4219   3.9615   17.321   5.0404 -8.899485 6.410857 
1 1 1   -4    2    5 o   85.223   1.2079   72.822   2.0547   76.195   2.8634   69.242   2.9500   87.264   1.6406   83.183   1.7732 4.081253 2.415783 
1 1 1   -4    2    6 o  100.205   1.3652  100.400   2.7348  102.921   3.9411   98.059   3.7981  101.417   1.9430   98.993   1.9184 2.423508 2.730493 
1 1 1   -4    2    7 o  103.496   1.3614  107.137   2.8172  108.885   4.0409  105.484   3.9297  104.317   1.9368  102.676   1.9137 1.641273 2.722767 
1 1 1   -4    2    8 o   62.509   1.6612   39.147   2.0748   37.425   2.9483   40.836   2.9203   61.145   2.4109   63.874   2.2860 -2.729042 3.322433 
1 1 1   -4    2    9 o   56.676   1.9541   32.205   2.2082   31.690   3.2389   32.653   3.0185   56.248   2.8791   57.105   2.6429 -0.8562508 3.908266 
1 1 1   -4    2   10 o   93.727   1.5505   87.954   2.9045   88.403   4.1903   87.539   4.0295   93.955   2.2300   93.499   2.1548 0.4555893 3.100972 
1 1 1   -4    2   11 o   60.847   1.8074   37.196   2.1945   38.274   3.0303   36.008   3.1821   61.783   2.4524   59.912   2.6557 1.871075 3.614814 
1 1 1   -4    2   12 o   71.661   1.5938   51.563   2.2824   53.749   3.2195   49.354   3.2363   73.195   2.1993   70.127   2.3074 3.067978 3.187646 
1 1 1   -4    2   13 o   46.318   2.1197   21.472   1.9401   22.648   3.0170   20.643   2.5335   47.366   3.1847   45.270   2.7982 2.096333 4.239387 
1 1 1   -4    2   14 o   49.491   1.9361   24.317   1.9022   28.297   2.8997   21.310   2.5203   52.993   2.7360   45.988   2.7402 7.005730 3.872204 
1 1 1   -4    2   15 o   48.921   2.1089   24.182   2.0630   24.566   2.9046   23.791   2.9307   49.319   2.9447   48.523   3.0199 0.7960281 4.217898 
1 1 1   -4    2   16 o   25.137   4.2496   6.9160   2.0842   6.7136   2.7151   7.2065   3.2523   24.795   5.6060   25.480   6.3882 -0.6855183 8.499199 
1 1 1   -4    3    1 o   65.398   1.1464   42.781   1.4989   42.190   2.0864   43.411   2.1548   64.932   1.6066   65.864   1.6358 -0.9326477 2.292810 
1 1 1   -4    3    2 o   98.020   1.2325   96.320   2.4122  100.640   3.3698   91.780   3.4545  100.281   1.6802   95.759   1.8037 4.521599 2.465049 
1 1 1   -4    3    3 o   75.591   1.1875   57.299   1.7902   52.443   2.5344   62.134   2.5291   72.386   1.7506   78.796   1.6049 -6.410400 2.374915 
1 1 1   -4    3    4 o   17.150   2.7263   2.5837   1.2739   6.3979   1.7469  -1.7486   1.8617   25.256   3.4583   9.0444   4.2156 16.21146 5.452673 
1 1 1   -4    3    5 o   71.055   1.2197   50.546   1.7308   51.054   2.3916   49.988   2.5081   71.431   1.6741   70.679   1.7743 0.7518539 2.439399 
1 1 1   -4    3    6 o   84.740   1.3181   71.853   2.2339   71.805   3.1644   71.900   3.1541   84.712   1.8677   84.768   1.8605 -0.5579376E-01 2.636210 
1 1 1   -4    3    7 o   37.411   2.2062   14.004   1.6485   13.762   2.2641   14.276   2.4048   37.070   3.0539   37.753   3.1849 -0.6830025 4.412465 
1 1 1   -4    3    8 o  136.983   1.6608  187.845   4.5470  187.271   6.5443  188.382   6.3222  136.777   2.3923  137.188   2.3042 -0.4102020 3.321533 
1 1 1   -4    3    9 o   85.706   1.6125   73.531   2.7638   74.369   3.9075   72.693   3.9097   86.194   2.2667   85.217   2.2940 0.9779053 3.224919 
1 1 1   -4    3   10 f  113.615   1.5282  129.150   3.4701  122.522   4.8361  136.184   4.9821  110.612   2.1861  116.619   2.1361 -6.007736 3.056429 
1 1 1   -4    3   11 o   35.505   3.0097   12.701   2.1328   11.612   2.9716   13.858   3.0629   33.928   4.3793   37.082   4.1299 -3.154034 6.019485 
1 1 1   -4    3   12 o   34.305   2.9632   11.794   1.9973   9.0135   2.6916   15.202   2.9796   29.815   4.5138   38.794   3.8403 -8.978962 5.926421 
1 1 1   -4    3   13 o  103.452   1.5166  107.338   3.1274  109.228   4.6344  105.758   4.2378  104.271   2.2223  102.634   2.0645 1.637299 3.033298 
1 1 1   -4    3   14 o   44.937   2.0842   20.362   1.8720   19.386   2.6225   21.376   2.6730   43.834   2.9914   46.041   2.9028 -2.206799 4.168325 
1 1 1   -4    3   15 o   40.767   2.3181   16.580   1.8766   19.108   2.8608   14.671   2.4864   43.454   3.2918   38.080   3.2646 5.373714 4.636127 
1 1 1   -4    3   16 o   41.328   2.4504   17.970   1.9539   13.152   2.8439   22.279   2.6892   35.785   3.9736   46.871   2.8687 -11.08601 4.900871 
1 1 1   -4    4    1 f  144.499   1.5631  209.081   4.5172  209.787   6.3783  208.370   6.3982  144.744   2.2033  144.253   2.2177 0.4908142 3.126129 
1 1 1   -4    4    2 o   72.661   1.1530   52.847   1.6752   53.420   2.3506   52.257   2.3880   73.062   1.6086   72.261   1.6524 0.8013000 2.306075 
1 1 1   -4    4    3 o   75.331   1.1705   56.995   1.7568   61.506   2.4553   52.262   2.5148   78.399   1.5659   72.262   1.7401 6.137123 2.340914 
1 1 1   -4    4    4 o   93.856   1.2189   88.188   2.2871   89.899   3.2118   86.427   3.2576   94.782   1.6943   92.931   1.7527 1.850830 2.437747 
1 1 1   -4    4    5 o  122.745   1.4483  150.771   3.5552  153.479   5.0517  148.114   5.0042  123.838   2.0397  121.653   2.0568 2.184685 2.896632 
1 1 1   -4    4    6 o  133.162   1.5597  177.495   4.1534  179.453   5.8468  175.500   5.9012  133.905   2.1832  132.420   2.2282 1.485291 3.119491 
1 1 1   -4    4    7 o   87.959   1.3632   77.396   2.3958   76.936   3.3115   77.900   3.4703   87.686   1.8882   88.232   1.9666 -0.5454941 2.726348 
1 1 1   -4    4    8 o  159.415   1.8164  254.373   5.7889  256.680   8.3220  252.210   8.0578  160.113   2.5988  158.718   2.5384 1.395737 3.632793 
1 1 1   -4    4    9 o   92.589   1.5598   85.751   2.8874   83.231   4.0227   88.428   4.1468   91.187   2.2057   93.991   2.2060 -2.803658 3.119550 
1 1 1   -4    4   10 o  137.464   1.7067  189.234   4.6914  184.972   6.5698  193.669   6.7016  135.884   2.4174  139.043   2.4099 -3.158768 3.413436 
1 1 1   -4    4   11 o   92.701   1.5070   86.115   2.7938   86.149   3.9323   86.079   3.9700   92.721   2.1205   92.682   2.1417 0.3952789E-01 3.013901 
1 1 1   -4    4   12 o   52.322   1.9281   27.066   1.9919   30.333   3.1333   24.850   2.5805   54.915   2.8529   49.729   2.5946 5.185753 3.856259 
1 1 1   -4    4   13 o   58.838   2.4498   36.369   2.3500   32.623   4.9659   37.450   2.6676   56.615   4.3857   61.061   2.1844 -4.446453 4.899553 
1 1 1   -4    4   14 o   98.796   1.5508   97.760   3.0428  100.497   4.6102   95.647   4.0504   99.993   2.3052   97.598   2.0750 2.395622 3.101596 
1 1 1   -4    4   15 o   19.587   4.5867   3.4533   2.0064   5.3771   3.5280   2.5337   2.4393   22.575   7.0508   16.599   5.8684 5.976061 9.173445 
1 1 1   -4    4   16 o   37.655   2.5433   14.323   1.8965   11.786   2.5497   17.466   2.8376   33.927   3.7576   41.382   3.4285 -7.455338 5.086683 
1 1 1   -4    5    1 o  197.461   2.0946  390.848   8.2716  394.736   11.780  387.065   11.618  198.428   2.9682  196.493   2.9563 1.935394 4.189245 
1 1 1   -4    5    2 o   81.246   1.1703   66.071   1.9009   63.860   2.6835   68.298   2.6932   79.880   1.6797   82.611   1.6301 -2.731277 2.340600 
1 1 1   -4    5    3 o   87.922   1.1780   77.378   2.0708   78.208   2.9004   76.516   2.9575   88.404   1.6404   87.441   1.6911 0.9638138 2.356051 
1 1 1   -4    5    4 o  174.252   1.8545  304.134   6.4631  302.338   9.1355  305.934   9.1448  173.736   2.6291  174.768   2.6163 -1.031464 3.709070 
1 1 1   -4    5    5 o   20.496   3.3155   4.3226   1.4800   1.4052   2.0945   7.2320   2.0917   14.135   5.3671   26.857   3.8942 -12.72197 6.631001 
1 1 1   -4    5    6 o   90.112   1.3264   81.259   2.3902   82.198   3.3644   80.303   3.3962   90.638   1.8559   89.585   1.8955 1.052261 2.652838 
1 1 1   -4    5    7 o  104.875   1.4127  110.007   2.9622  107.606   4.1298  112.552   4.2512  103.697   1.9913  106.053   2.0043 -2.355896 2.825311 
1 1 1   -4    5    8 o  233.892   2.5291  548.365   11.830  553.178   16.818  543.651   16.645  234.907   3.5796  232.876   3.5738 2.030792 5.058264 
1 1 1   -4    5    9 o  147.567   1.7596  218.014   5.1928  214.727   7.2963  221.387   7.3921  146.440   2.4912  148.694   2.4857 -2.254013 3.519212 
1 1 1   -4    5   10 o  102.211   1.5307  104.408   3.1165  102.283   4.2036  107.002   4.6442  101.064   2.0796  103.358   2.2467 -2.293358 3.061442 
1 1 1   -4    5   11 o  118.480   1.6026  140.733   3.7948  141.883   5.2807  139.504   5.4569  118.986   2.2190  117.973   2.3128 1.013031 3.205158 
1 1 1   -4    5   12 o   48.186   1.9551   23.247   1.8719   24.297   2.8375   22.438   2.4909   49.131   2.8876   47.240   2.6364 1.891186 3.910130 
1 1 1   -4    5   13 o   58.770   1.7294   34.705   2.0316   36.395   2.9060   33.088   2.8413   60.173   2.4147   57.366   2.4764 2.806683 3.458805 
1 1 1   -4    5   14 o   29.658   3.4164   9.2046   1.9222   8.7310   3.0482   9.5173   2.4767   28.699   5.5071   30.616   4.0447 -1.917208 6.832887 
1 1 1   -4    5   15 o   37.788   2.4385   14.589   1.8097   17.940   2.5813   11.350   2.5378   42.143   3.0626   33.432   3.7956 8.711838 4.877036 
1 1 1   -4    5   16 o   39.671   2.8544   16.220   2.2508   14.161   3.1757   18.298   3.1906   37.067   4.2837   42.276   3.7736 -5.208889 5.708776 
1 1 1   -4    6    1 o   27.047   2.0924   7.2233   1.1170   6.6992   1.4468   7.9966   1.7576   25.854   2.7980   28.240   3.1119 -2.385448 4.184786 
1 1 1   -4    6    2 o  103.040   1.2359  106.199   2.5459  104.270   3.5398  108.267   3.6644  102.071   1.7340  104.008   1.7616 -1.936890 2.471811 
1 1 1   -4    6    3 o  142.444   1.5581  203.131   4.4385  199.854   6.2477  206.470   6.3066  141.284   2.2110  143.605   2.1958 -2.320908 3.116142 
1 1 1   -4    6    4 o   87.925   1.2555   77.370   2.2064   77.078   3.1757   77.643   3.0677   87.763   1.8093   88.087   1.7413 -0.3234100 2.511095 
1 1 1   -4    6    5 o   74.407   1.3019   55.383   1.9368   53.518   2.7183   57.307   2.7603   73.134   1.8584   75.679   1.8237 -2.544891 2.603716 
1 1 1   -4    6    6 o   28.754   2.6949   8.3180   1.5437   8.9611   2.1533   7.6379   2.2144   29.905   3.6002   27.603   4.0112 2.302650 5.389878 
1 1 1   -4    6    7 o   37.199   2.4926   13.763   1.8438   14.819   2.7941   12.948   2.4540   38.451   3.6332   35.946   3.4135 2.505081 4.985198 
1 1 1   -4    6    8 o   55.005   1.8285   30.403   2.0026   28.934   2.9301   31.691   2.7434   53.750   2.7256   56.261   2.4381 -2.510773 3.656976 
1 1 1   -4    6    9 o   62.473   1.5942   39.072   1.9916   38.228   2.8035   39.932   2.8297   61.791   2.2686   63.154   2.2403 -1.363209 3.188310 
1 1 1   -4    6   10 f  106.019   1.4961  112.564   3.1714  111.902   4.4271  113.263   4.5454  105.701   2.0942  106.338   2.1372 -0.6372299 2.992197 
1 1 1   -4    6   11 o  102.565   1.4488  105.379   2.9720  105.296   4.1922  105.464   4.2139  102.525   2.0445  102.606   2.0534 -0.8110809E-01 2.897676 
1 1 1   -4    6   12 o   86.591   1.5617   75.560   2.6935   79.395   3.7092   71.282   3.9176   88.943   2.0852   84.239   2.3253 4.703545 3.123304 
1 1 1   -4    6   13 o   41.120   2.3089   16.751   1.8779   20.692   2.8626   13.774   2.4880   45.301   3.1596   36.940   3.3676 8.361206 4.617780 
1 1 1   -4    6   14 o   13.802   4.0251   0.6292   1.7851   1.0537   2.7406   0.3163   2.3525   14.750   5.9707   12.853   5.3997 1.896859 8.050237 
1 1 1   -4    6   15 o   51.173   2.0343   26.388   2.0330   26.755   3.2555   26.153   2.6029   51.411   3.1662   50.936   2.5551 0.4743881 4.068572 
1 1 1   -4    6   16 o   29.194   3.6702   8.9453   2.0791   11.013   3.0912   7.2369   2.8096   32.597   4.7416   25.792   5.6034 6.804413 7.340358 
1 1 1   -4    7    1 o  129.699   1.4419  168.368   3.7399  166.018   5.2441  170.800   5.3351  128.779   2.0361  130.620   2.0422 -1.841003 2.883815 
1 1 1   -4    7    2 o  119.154   1.3595  142.087   3.2392  138.327   4.5533  145.940   4.6092  117.557   1.9366  120.751   1.9085 -3.193245 2.719013 
1 1 1   -4    7    3 o  262.357   2.7616  690.752   14.490  695.289   20.589  686.298   20.396  263.209   3.9111  261.505   3.8998 1.704651 5.523139 
1 1 1   -4    7    4 o   52.801   1.4858   27.951   1.5663   29.220   2.1873   26.614   2.2440   54.035   2.0240   51.567   2.1758 2.468826 2.971661 
1 1 1   -4    7    5 o  201.469   2.1711  406.466   8.7468  411.885   12.508  401.280   12.236  202.781   3.0841  200.157   3.0567 2.624771 4.342227 
1 1 1   -4    7    6 o  190.202   2.0658  362.310   7.8560  359.843   11.225  364.679   10.998  189.564   2.9609  190.840   2.8815 -1.276352 4.131548 
1 1 1   -4    7    7 o  204.207   2.2280  417.933   9.0942  409.144   12.991  426.378   12.735  202.094   3.2141  206.320   3.0862 -4.226532 4.455942 
1 1 1   -4    7    8 o   55.665   1.7869   31.521   1.9560   36.767   2.7049   25.772   2.8320   60.605   2.2316   50.726   2.7914 9.878777 3.573798 
1 1 1   -4    7    9 o  236.857   2.5558  562.898   12.106  570.931   17.208  555.025   17.036  238.532   3.6071  235.182   3.6218 3.349579 5.111586 
1 1 1   -4    7   10 o  113.844   1.5230  130.096   3.4606  137.911   4.8538  122.016   4.9351  117.336   2.0683  110.352   2.2361 6.984177 3.046004 
1 1 1   -4    7   11 o   50.628   2.0697   25.568   2.0843   24.285   2.7802   27.215   3.1495   49.193   2.8258   52.062   3.0247 -2.869728 4.139338 
1 1 1   -4    7   12 o   57.984   1.9531   34.125   2.2379   31.496   3.3572   36.227   3.0021   55.925   3.0015   60.042   2.5000 -4.117142 3.906289 
1 1 1   -4    7   13 o   37.960   2.4272   14.476   1.8265   15.048   2.7966   14.050   2.4120   38.591   3.6234   37.329   3.2307 1.261757 4.854474 
1 1 1   -4    7   14 o   59.634   1.7259   35.724   2.0554   37.102   3.0077   34.517   2.8154   60.705   2.4773   58.563   2.4037 2.141853 3.451807 
1 1 1   -4    7   15 o   32.661   3.0816   10.544   1.9736   13.233   3.1943   8.8831   2.5100   35.887   4.4505   29.435   4.2636 6.451324 6.163190 
1 1 1   -4    7   16 o   89.275   1.7176   80.449   3.0440   80.196   4.5876   80.648   4.0687   89.100   2.5744   89.450   2.2743 -0.3498077 3.435157 
1 1 1   -4    8    1 o   32.170   1.7332   10.412   1.1088   10.925   1.5139   9.8184   1.6286   33.032   2.2916   31.308   2.6008 1.723402 3.466360 
1 1 1   -4    8    2 o  265.755   2.7794  708.877   14.770  726.402   20.925  691.477   20.851  269.039   3.8889  262.471   3.9720 6.567383 5.558830 
1 1 1   -4    8    3 o  176.288   1.9131  311.234   6.7451  311.143   9.5718  311.324   9.5066  176.262   2.7152  176.315   2.6959 -0.5293274E-01 3.826262 
1 1 1   -4    8    4 o   98.902   1.2901   97.872   2.5518   98.338   3.6074   97.406   3.6102   99.137   1.8194   98.666   1.8295 0.4716568 2.580197 
1 1 1   -4    8    5 o  172.719   1.8876  298.553   6.5192  307.091   9.3135  290.350   9.1285  175.140   2.6589  170.298   2.6801 4.842072 3.775279 
1 1 1   -4    8    6 o  129.921   1.5288  168.933   3.9725  169.042   5.6203  168.824   5.6155  129.963   2.1623  129.879   2.1618 0.8399963E-01 3.057597 
1 1 1   -4    8    7 o  185.562   2.0395  344.850   7.5681  344.596   10.782  345.098   10.626  185.492   2.9063  185.632   2.8620 -0.1392670 4.078909 
1 1 1   -4    8    8 o  177.029   1.9589  313.946   6.9335  308.065   9.8582  319.703   9.7536  175.384   2.8105  178.674   2.7294 -3.289948 3.917740 
1 1 1   -4    8    9 o   66.562   1.6223   44.372   2.1595   43.460   3.0461   45.294   3.0618   65.874   2.3121   67.251   2.2764 -1.377151 3.244657 
1 1 1   -4    8   10 o   41.164   2.0956   16.989   1.7184   17.212   2.5543   16.804   2.3226   41.405   3.0845   40.924   2.8378 0.4816055 4.191285 
1 1 1   -4    8   11 o  133.873   1.6325  179.713   4.3699  173.987   6.1324  185.619   6.2285  131.704   2.3281  136.042   2.2892 -4.338104 3.265049 
1 1 1   -4    8   12 o   26.932   3.8594   7.6912   2.0148   6.7332   3.0864   8.4028   2.6598   25.104   6.1803   28.760   4.6242 -3.655415 7.718793 
1 1 1   -4    8   13 o   69.334   1.5480   48.259   2.1465   48.389   3.0244   48.126   3.0470   69.430   2.1781   69.238   2.2004 0.1917801 3.096084 
1 1 1   -4    8   14 o   54.068   1.7764   29.387   1.9156   30.231   2.8328   28.676   2.6001   54.771   2.5861   53.366   2.4361 1.404186 3.552809 
1 1 1   -4    8   15 o   64.100   1.7107   40.775   2.1765   47.912   3.3116   35.348   2.8878   68.968   2.4008   59.232   2.4377 9.736118 3.421450 
1 1 1   -4    8   16 o   17.716   4.2601   2.3858   1.9117   0.4634   2.4418   5.4305   3.0730   13.148   5.5112   22.285   6.4977 -9.136966 8.520206 
1 1 1   -4    9    1 o   95.488   1.1920   91.227   2.2763   90.537   3.1942   91.938   3.2449   95.122   1.6790   95.854   1.6926 -0.7325897 2.384091 
1 1 1   -4    9    2 o  259.244   2.7233  674.227   14.114  695.438   19.952  652.977   19.970  263.339   3.7882  255.149   3.9133 8.190063 5.446518 
1 1 1   -4    9    3 o  310.791   3.3305  970.896   20.670  940.739   29.774  998.947   28.716  306.087   4.8637  315.495   4.5510 -9.407806 6.660907 
1 1 1   -4    9    4 o   52.095   1.3836   26.754   1.4145   25.205   1.8103   29.182   2.2666   50.190   1.8035   54.000   2.0988 -3.809654 2.767169 
1 1 1   -4    9    5 o  270.663   2.8868  734.238   15.623  743.771   22.414  725.231   21.787  272.366   4.1147  268.960   4.0502 3.405151 5.773631 
1 1 1   -4    9    6 o  107.551   1.4047  115.739   3.0215  114.061   4.2500  117.454   4.2963  106.763   1.9904  108.339   1.9828 -1.576782 2.809498 
1 1 1   -4    9    7 o  112.609   1.4872  126.915   3.3489  127.044   4.7796  126.792   4.6936  112.664   2.1212  112.554   2.0851 0.1102982 2.974385 
1 1 1   -4    9    8 o  232.454   2.5161  541.688   11.696  545.193   16.720  538.331   16.365  233.186   3.5852  231.723   3.5312 1.462936 5.032206 
1 1 1   -4    9    9 o  113.659   1.4762  129.366   3.3550  132.295   4.7467  126.441   4.7427  114.946   2.0648  112.371   2.1103 2.575256 2.952366 
1 1 1   -4    9   10 o   65.910   1.5313   43.545   2.0180   42.469   2.8596   44.612   2.8483   65.097   2.1964   66.723   2.1344 -1.626366 3.062671 
1 1 1   -4    9   11 o   86.282   1.4587   74.647   2.5171   73.802   3.5405   75.511   3.5793   85.788   2.0635   86.775   2.0624 -0.9876480 2.917489 
1 1 1   -4    9   12 o   31.402   2.8340   10.138   1.7460   12.238   2.4513   7.9766   2.4874   34.797   3.5223   28.007   4.4407 6.790558 5.668006 
1 1 1   -4    9   13 o   30.388   2.8444   9.1144   1.7037   11.523   2.6605   7.4400   2.2182   33.707   3.9465   27.069   4.0972 6.637222 5.688765 
1 1 1   -4    9   14 o   47.904   2.0360   23.171   1.9506   23.111   2.7464   23.231   2.7709   47.843   2.8702   47.964   2.8885 -0.1210403 4.072037 
1 1 1   -4    9   15 o   41.747   2.0661   17.501   1.7158   18.745   2.5936   16.533   2.2880   43.043   3.0128   40.452   2.8280 2.590389 4.132163 
1 1 1   -4    9   16 o   26.293   3.6921   7.5308   1.8769   7.9158   2.4659   7.0007   2.8937   27.526   4.4792   25.059   5.8705 2.466751 7.384179 
1 1 1   -4   10    1 o   77.268   1.1270   59.742   1.7400   60.013   2.4126   59.447   2.5120   77.452   1.5575   77.084   1.6294 0.3681641 2.254024 
1 1 1   -4   10    2 f  230.712   2.4555  533.195   11.327  540.888   16.262  525.945   15.786  232.325   3.4997  229.100   3.4452 3.224335 4.910960 
1 1 1   -4   10    3 o  206.586   2.2422  427.197   9.2605  439.731   13.328  415.499   12.876  209.512   3.1808  203.660   3.1612 5.852402 4.484456 
1 1 1   -4   10    4 o  282.661   3.1081  801.537   17.544  804.265   24.178  798.504   25.498  283.193   4.2688  282.129   4.5189 1.064301 6.216295 
1 1 1   -4   10    5 o  195.627   2.1110  383.416   8.2510  380.315   11.916  386.273   11.436  194.859   3.0575  196.394   2.9116 -1.534973 4.222047 
1 1 1   -4   10    6 o   83.384   1.3687   69.595   2.2810   70.183   3.1759   68.968   3.2780   83.749   1.8961   83.019   1.9742 0.7306824 2.737301 
1 1 1   -4   10    7 o  142.412   1.7353  203.057   4.9416  202.928   6.9184  203.193   7.0608  142.367   2.4298  142.456   2.4782 -0.8950806E-01 3.470670 
1 1 1   -4   10    8 o  105.973   1.4309  112.407   3.0306  112.645   4.3702  112.186   4.2064  106.079   2.0599  105.867   1.9866 0.2126083 2.861777 
1 1 1   -4   10    9 o   94.440   1.3998   89.341   2.6430   91.076   3.7153   87.564   3.7607   95.370   1.9478   93.510   2.0108 1.860916 2.799544 
1 1 1   -4   10   10 o   88.675   1.3952   78.699   2.4713   77.477   3.3999   80.068   3.5983   87.949   1.9329   89.401   2.0125 -1.452332 2.790349 
1 1 1   -4   10   11 o   23.299   3.2490   5.9612   1.4697   3.1069   2.1313   8.5494   2.0295   17.489   5.4838   29.110   3.4860 -11.62099 6.497985 
1 1 1   -4   10   12 o   41.638   2.1762   17.192   1.7853   13.501   2.3745   21.992   2.7077   36.563   3.2471   46.712   2.8983 -10.14905 4.352472 
1 1 1   -4   10   13 o   71.382   1.5132   51.081   2.1579   53.570   3.1449   48.867   2.9663   73.020   2.1534   69.745   2.1265 3.274513 3.026458 
1 1 1   -4   10   14 o   15.715   3.9097   1.0674   1.7346   4.6351   2.7480  -1.2956   2.2364   20.857   6.1648   10.573   4.8103 10.28471 7.819477 
1 1 1   -4   10   15 o   24.320   3.4952   6.5035   1.6014   5.4218   2.6433   7.1306   2.0128   22.254   5.8583   26.387   3.8139 -4.133642 6.990420 
1 1 1   -4   11    1 o  187.674   2.0617  352.667   7.7362  355.477   11.098  350.011   10.790  188.398   2.9453  186.950   2.8858 1.448486 4.123437 
1 1 1   -4   11    2 o  329.441   3.5082  1089.98   23.109  1087.39   33.032  1092.47   32.341  329.040   5.0195  329.842   4.9025 -0.8015137 7.016339 
1 1 1   -4   11    3 o  202.847   2.1892  412.312   8.8743  405.777   12.752  418.449   12.357  201.280   3.1678  204.413   3.0227 -3.133163 4.378489 
1 1 1   -4   11    4 o   85.906   1.2624   73.885   2.1666   75.034   3.0092   72.648   3.1219   86.601   1.7374   85.211   1.8318 1.389992 2.524731 
1 1 1   -4   11    5 o   85.757   1.3243   73.521   2.2702   76.647   3.2636   70.591   3.1600   87.522   1.8644   83.993   1.8811 3.529541 2.648512 
1 1 1   -4   11    6 o   61.249   1.6086   37.544   1.9692   39.496   2.8090   35.657   2.7613   62.816   2.2359   59.683   2.3133 3.133205 3.217221 
1 1 1   -4   11    7 o  132.713   2.3345  176.854   5.8702  177.617   7.2339  175.382   10.045  133.178   2.7159  132.247   3.7979 0.9308929 4.669077 
1 1 1   -4   11    8 o  119.270   1.5122  142.373   3.6055  144.482   5.1924  140.408   5.0103  120.121   2.1613  118.419   2.1155 1.702248 3.024355 
1 1 1   -4   11    9 o   63.383   1.4610   40.270   1.8428   40.515   2.4891   39.972   2.7414   63.603   1.9568   63.164   2.1701 0.4388885 2.922003 
1 1 1   -4   11   10 o  112.446   1.4746  126.664   3.3160  125.144   4.6616  128.221   4.7179  111.763   2.0855  113.128   2.0852 -1.365303 2.949116 
1 1 1   -4   11   11 o   32.995   2.2089   10.983   1.4566   10.696   2.0812   11.258   2.0394   32.567   3.1952   33.424   3.0509 -0.8565521 4.417837 
1 1 1   -4   11   12 o   94.540   1.3783   89.703   2.6050   91.912   3.6660   87.450   3.7023   95.721   1.9149   93.358   1.9829 2.362526 2.756573 
1 1 1   -4   11   13 o   70.243   1.6654   48.657   2.3167   57.016   3.5908   42.696   3.0321   75.309   2.3840   65.177   2.3260 10.13180 3.330787 
1 1 1   -4   11   14 o   26.075   3.4008   7.1861   1.6756   6.6827   2.6995   7.5016   2.1371   24.981   5.5491   27.168   3.9330 -2.187803 6.801525 
1 1 1   -4   11   15 o   15.759   3.9688   2.3239   1.5201   2.1150   2.6571   2.4255   1.8533   16.011   6.0552   15.508   5.1324 0.5030670 7.937687 
1 1 1   -4   12    1 o   93.099   1.3979   86.717   2.6026   86.116   3.6484   87.340   3.7136   92.771   1.9664   93.427   1.9874 -0.6561966 2.795806 
1 1 1   -4   12    2 o  220.980   2.4494  489.121   10.823  493.980   15.488  484.483   15.131  222.049   3.4875  219.910   3.4403 2.139511 4.898795 
1 1 1   -4   12    3 o   70.750   1.2187   50.095   1.7240   51.055   2.4256   49.115   2.4507   71.436   1.6977   70.065   1.7489 1.371536 2.437408 
1 1 1   -4   12    4 o   51.566   1.4574   26.533   1.4903   26.037   1.9745   27.189   2.2720   51.010   1.9354   52.121   2.1795 -1.111668 2.914773 
1 1 1   -4   12    5 o  118.159   1.5036  139.666   3.5497  141.057   5.1492  138.407   4.9002  118.718   2.1687  117.601   2.0834 1.116768 3.007291 
1 1 1   -4   12    6 o  147.592   1.7061  218.124   5.0350  213.401   7.1246  222.837   7.1167  145.993   2.4400  149.191   2.3851 -3.196945 3.412101 
1 1 1   -4   12    7 o  157.968   1.7743  249.923   5.6041  248.596   8.0126  251.195   7.8410  157.554   2.5428  158.381   2.4754 -0.8275909 3.548695 
1 1 1   -4   12    8 o  142.216   1.6689  202.544   4.7439  204.065   6.8422  201.135   6.5830  142.726   2.3970  141.706   2.3228 1.020813 3.337771 
1 1 1   -4   12    9 o   56.883   2.0505   31.779   2.1454   34.254   3.9612   30.752   2.5521   58.377   3.3928   55.388   2.3039 2.988777 4.101045 
1 1 1   -4   12   10 o   34.040   2.3358   11.553   1.5816   10.620   2.1070   12.758   2.3937   32.484   3.2432   35.596   3.3623 -3.111340 4.671548 
1 1 1   -4   12   11 o   41.312   1.7403   17.114   1.4361   18.347   2.0750   15.980   1.9897   42.740   2.4274   39.883   2.4944 2.857224 3.480551 
1 1 1   -4   12   12 o   42.047   1.7180   17.901   1.4321   20.210   1.9999   15.471   2.0516   44.867   2.2287   39.227   2.6151 5.640003 3.435933 
1 1 1   -4   12   13 o   35.929   2.5659   12.963   1.8328   14.334   2.7843   11.915   2.4347   37.577   3.7048   34.280   3.5511 3.296627 5.131868 
1 1 1   -4   12   14 o   52.145   1.9617   27.350   2.0404   28.976   3.0232   25.990   2.7650   53.553   2.8226   50.736   2.7249 2.817024 3.923301 
1 1 1   -4   12   15 o   41.716   2.1751   17.606   1.7920   18.089   2.7773   17.261   2.3455   42.158   3.2939   41.274   2.8414 0.8839149 4.350118 
1 1 1   -4   13    1 o  201.582   2.5230  404.592   8.8291  412.501   17.676  401.962   10.192  202.782   4.3584  200.383   2.5430 2.399582 5.046016 
1 1 1   -4   13    2 o  253.931   2.7646  646.163   14.032  656.167   20.267  636.953   19.446  255.809   3.9614  252.053   3.8575 3.755280 5.529254 
1 1 1   -4   13    3 o   86.740   1.3769   75.290   2.3885   75.130   3.3911   75.448   3.3648   86.648   1.9568   86.832   1.9375 -0.1837311 2.753766 
1 1 1   -4   13    4 f  128.623   1.5288  165.747   3.9284  173.240   5.5236  158.079   5.5882  131.570   2.0991  125.675   2.2233 5.894768 3.057644 
1 1 1   -4   13    5 o  190.616   2.1011  363.703   8.0045  371.437   11.582  356.631   11.075  192.551   3.0076  188.682   2.9348 3.868515 4.202233 
1 1 1   -4   13    6 o  132.246   1.5832  174.990   4.1833  176.613   6.0645  173.516   5.7780  132.828   2.2828  131.664   2.1942 1.164719 3.166405 
1 1 1   -4   13    7 o  112.489   1.4521  126.604   3.2658  122.496   4.5549  130.949   4.6849  110.612   2.0589  114.366   2.0482 -3.753639 2.904193 
1 1 1   -4   13    8 o   56.263   1.6328   31.671   1.8355   29.764   2.5454   33.738   2.6492   54.500   2.3353   58.027   2.2827 -3.527115 3.265639 
1 1 1   -4   13    9 o   40.670   1.9717   16.597   1.6010   16.617   2.2011   16.576   2.3330   40.699   2.7042   40.641   2.8703 0.5803680E-01 3.943459 
1 1 1   -4   13   10 o   58.831   1.4814   34.796   1.7369   35.807   2.3802   33.645   2.5403   59.756   1.9916   57.906   2.1935 1.849705 2.962755 
1 1 1   -4   13   11 o   79.492   1.6822   61.303   2.4408   68.928   4.6091   58.331   2.8773   82.732   2.7855   76.252   1.8867 6.480576 3.364352 
1 1 1   -4   13   12 o   60.197   2.3341   32.109   2.3572   45.270   5.3053   28.872   2.6311   66.808   3.9706   53.587   2.4550 13.22118 4.668263 
1 1 1   -4   13   13 o   15.526   4.1389   1.8194   1.7554   2.5339   2.6326   1.2475   2.3556   16.844   6.0822   14.208   5.6149 2.636345 8.277708 
1 1 1   -4   13   14 o   46.965   1.9352   22.210   1.8137   23.044   2.6729   21.498   2.4692   47.770   2.7976   46.159   2.6746 1.611282 3.870452 
1 1 1   -4   13   15 o   15.887   3.5994   2.0505   1.4231   4.4323   2.1941   0.3210   1.8697   20.247   5.3408   11.527   4.8268 8.719844 7.198731 
1 1 1   -4   14    1 o   18.333   3.9018   1.8012   1.5532   6.7530   3.1352   0.1906   1.7880   25.397   6.2147   11.269   4.7196 14.12753 7.803622 
1 1 1   -4   14    2 o  108.455   1.6640  117.751   3.0640  117.712   6.3093  117.763   3.5051  108.416   2.9097  108.494   1.6153 -0.7780457E-01 3.328057 
1 1 1   -4   14    3 o  143.527   1.6919  205.984   4.8538  213.150   7.0104  199.385   6.7271  145.922   2.4021  141.133   2.3832 4.789215 3.383772 
1 1 1   -4   14    4 o  147.239   1.7964  216.965   5.2821  219.014   7.6993  215.143   7.2601  147.891   2.6030  146.588   2.4764 1.303436 3.592795 
1 1 1   -4   14    5 o   48.665   2.0566   23.889   1.9835   25.254   2.6804   22.237   2.9491   50.219   2.6687   47.111   3.1299 3.107655 4.113203 
1 1 1   -4   14    6 o   58.979   1.5602   35.055   1.8272   37.434   2.4966   32.312   2.6812   61.152   2.0413   56.805   2.3600 4.347454 3.120364 
1 1 1   -4   14    7 o   60.356   1.9730   36.417   2.2170   36.249   2.6805   36.781   3.9442   60.162   2.2278   60.550   3.2570 -0.3879547 3.945998 
1 1 1   -4   14    8 o   38.317   2.3257   15.254   1.7208   18.475   2.3370   11.440   2.5432   42.914   2.7228   33.720   3.7711 9.194557 4.651383 
1 1 1   -4   14    9 f   45.964   1.7693   21.165   1.6255   20.241   2.2574   22.161   2.3424   44.922   2.5126   47.005   2.4917 -2.083645 3.538576 
1 1 1   -4   14   10 o  106.319   1.4182  113.337   3.0138  119.125   4.3187  107.842   4.2078  108.968   1.9816  103.671   2.0294 5.296890 2.836449 
1 1 1   -4   14   11 o   52.577   1.5095   27.497   1.5780   25.478   2.0976   30.130   2.3953   50.379   2.0818   54.774   2.1865 -4.395802 3.019075 
1 1 1   -4   14   12 o   16.818   4.0878   2.6685   1.6851   3.3529   2.3322   1.9209   2.4376   18.109   5.7452   15.527   5.8166 2.582032 8.175611 
1 1 1   -4   14   13 o   47.370   1.9635   22.642   1.8573   24.403   2.6567   20.959   2.5976   49.183   2.7008   45.557   2.8509 3.625690 3.927098 
1 1 1   -4   14   14 o   60.536   1.6018   36.950   1.9372   36.471   2.7959   37.392   2.6865   60.147   2.3243   60.926   2.2048 -0.7787132 3.203623 
1 1 1   -4   14   15 o   14.348   3.3380   2.0508   1.1989   0.6678   1.8324   3.0860   1.5854   11.856   4.8526   16.840   4.5848 -4.984169 6.675943 
1 1 1   -4   15    1 o  168.252   2.2497  285.166   6.5185  280.543   13.091  286.690   7.5166  167.261   3.9133  169.243   2.2206 -1.981827 4.499498 
1 1 1   -4   15    2 o  195.351   2.6115  392.903   8.6592  363.095   17.470  402.610   9.9701  190.169   4.5934  200.534   2.4859 -10.36456 5.222931 
1 1 1   -4   15    3 o  243.048   3.0860  596.595   13.051  585.751   25.784  600.330   15.132  241.318   5.3422  244.777   3.0910 -3.458435 6.172034 
1 1 1   -4   15    4 o  208.742   2.9321  433.944   11.390  446.040   20.365  428.438   13.739  210.718   4.8323  206.765   3.3224 3.952377 5.864261 
1 1 1   -4   15    5 o  100.401   1.5046  101.083   3.0158   95.427   4.3042  106.539   4.2269   97.633   2.2043  103.169   2.0485 -5.535728 3.009215 
1 1 1   -4   15    6 o   69.085   1.5078   47.670   2.0584   47.026   2.7012   48.562   3.1789   68.537   1.9706   69.634   2.2826 -1.097244 3.015542 
1 1 1   -4   15    7 o  149.467   1.7254  223.857   5.1570  227.690   7.3711  220.182   7.2175  150.719   2.4453  148.214   2.4348 2.504272 3.450778 
1 1 1   -4   15    8 o   62.900   1.4743   39.806   1.8295   40.708   2.4127   38.586   2.8063   63.753   1.8922   62.048   2.2614 1.704769 2.948611 
1 1 1   -4   15    9 o   38.283   2.0440   14.723   1.5571   12.791   2.1582   16.821   2.2487   35.655   3.0264   40.911   2.7483 -5.255562 4.088064 
1 1 1   -4   15   10 o   61.943   1.4175   38.505   1.7548   37.969   2.5199   39.010   2.4451   61.520   2.0480   62.366   1.9602 -0.8464241 2.834939 
1 1 1   -4   15   11 o   67.394   1.6308   45.500   2.1912   44.302   2.9663   46.938   3.2507   66.429   2.2327   68.359   2.3777 -1.930092 3.261647 
1 1 1   -4   15   12 f   49.997   3.1495   22.051   2.5321   20.010   2.7866   31.725   6.0657   44.510   3.1303   55.484   5.4662 -10.97384 6.299001 
1 1 1   -4   15   13 o   84.643   1.6361   72.053   2.7695   73.444   3.9309   70.683   3.9026   85.457   2.2999   83.830   2.3277 1.627571 3.272264 
1 1 1   -4   15   14 o   19.648   3.5585   4.1677   1.4300   5.2826   2.0405   3.0915   2.0047   22.163   4.7412   17.133   5.3078 5.030085 7.116998 
1 1 1   -4   16    1 o  157.523   2.1014  246.596   5.6881  252.475   11.574  244.725   6.5313  158.678   3.6471  156.367   2.0884 2.311432 4.202756 
1 1 1   -4   16    2 o   77.004   1.6367   58.953   2.1871   60.178   4.3831   58.546   2.5237   77.513   2.8273   76.495   1.6496 1.017937 3.273373 
1 1 1   -4   16    3 o  118.716   1.7729  139.423   3.6665  144.534   7.3324  137.719   4.2338  120.114   3.0523  117.317   1.8044 2.797348 3.545748 
1 1 1   -4   16    4 o   45.938   2.2688   20.899   1.8230   21.676   3.6232   20.636   2.1094   46.477   3.8978   45.399   2.3232 1.077774 4.537678 
1 1 1   -4   16    5 o  251.215   3.3562  646.072   14.266  614.487   29.111  656.055   16.367  246.667   5.9008  255.763   3.1996 -9.095886 6.712399 
1 1 1   -4   16    6 o   95.161   1.4535   90.969   2.7575   95.787   3.8205   85.730   3.9841   97.806   1.9531   92.516   2.1532 5.289703 2.907045 
1 1 1   -4   16    7 o   93.089   1.4340   87.059   2.6622   91.704   3.6975   82.058   3.8362   95.682   1.9322   90.495   2.1196 5.187302 2.868082 
1 1 1   -4   16    8 o  117.801   1.4958  139.039   3.5235  142.629   5.0220  135.559   4.9449  119.299   2.1048  116.303   2.1259 2.996613 2.991562 
1 1 1   -4   16    9 o  121.572   1.5214  148.328   3.6985  150.171   5.2921  146.568   5.1709  122.307   2.1635  120.836   2.1396 1.470894 3.042799 
1 1 1   -4   16   10 o   19.130   3.4491   3.8321   1.4000   5.6935   2.0027   2.0533   1.9578   23.276   4.4611   14.984   5.2614 8.292230 6.898149 
1 1 1   -4   16   11 o   36.231   2.8163   13.903   1.9183   18.961   2.6881   8.6552   2.7382   43.346   3.1007   29.115   4.7024 14.23122 5.632672 
1 1 1   -4   16   12 o   60.557   1.7820   36.784   2.1523   40.796   3.1513   33.277   2.9467   63.646   2.4756   57.468   2.5638 6.178139 3.563972 
1 1 1   -4   16   13 o   46.947   1.9624   22.073   1.8243   23.619   2.8204   20.961   2.3920   48.322   2.9184   45.571   2.6244 2.751049 3.924852 
1 1 1   -4   16   14 o   35.008   2.1514   12.175   1.4893   14.296   2.3282   10.706   1.9375   37.524   3.1023   32.491   2.9816 5.032913 4.302792 
1 1 1   -4   17    1 o  167.770   2.2408  280.457   6.5031  285.200   13.081  278.899   7.4950  168.622   3.8787  166.918   2.2451 1.704788 4.481594 
1 1 1   -4   17    2 o   63.072   1.9267   39.205   1.8784   40.859   4.4377   38.845   2.0733   63.838   3.4758   62.307   1.6638 1.531116 3.853458 
1 1 1   -4   17    3 o  115.544   1.7754  133.758   3.5222  133.630   7.1325  133.799   4.0505  115.461   3.0887  115.627   1.7515 -0.1663284 3.550773 
1 1 1   -4   17    4 o   27.032   3.8616   8.1227   1.8166   6.1818   3.4669   8.8572   2.1328   24.358   6.8381   29.706   3.5898 -5.348011 7.723121 
1 1 1   -4   17    5 o   70.022   1.7580   48.768   2.1613   49.894   4.2568   48.377   2.5087   70.529   3.0178   69.516   1.8044 1.013016 3.516089 
1 1 1   -4   17    6 o   91.576   1.7016   84.008   2.7903   84.202   5.2997   83.934   3.2820   91.600   2.8929   91.553   1.7924 0.4627991E-01 3.403149 
1 1 1   -4   17    7 o   48.167   2.1370   22.657   1.7965   24.588   3.6198   22.026   2.0694   49.448   3.6602   46.885   2.2069 2.563576 4.274022 
1 1 1   -4   17    8 o  151.966   2.1910  229.362   6.1333  240.352   11.218  224.676   7.3251  154.344   3.6341  149.588   2.4484 4.755325 4.381972 
1 1 1   -4   17    9 o  122.435   1.5309  150.380   3.7482  153.923   5.3571  146.982   5.2461  123.848   2.1628  121.023   2.1674 2.825462 3.061891 
1 1 1   -4   17   10 o   27.286   2.9223   7.5285   1.5701   7.4389   2.0433   7.6577   2.4535   27.120   3.7671   27.453   4.4686 -0.3329811 5.844601 
1 1 1   -4   17   11 o   37.906   2.5847   14.468   1.9397   17.554   2.8553   11.823   2.6433   41.668   3.4263   34.144   3.8708 7.524048 5.169371 
1 1 1   -4   17   12 f   30.879   2.8069   9.7736   1.7164   9.2089   2.5691   10.229   2.3068   30.022   4.2786   31.735   3.6344 -1.712875 5.613884 
1 1 1   -4   17   13 o   17.517   4.5391   2.8735   1.8546   0.3991   4.5303   3.3717   2.0328   17.179   7.3648   17.855   5.3079 -0.6759529 9.078258 
1 1 1   -4   17   14 o   40.736   4.1530   17.568   3.3544   16.947   4.4322   18.400   5.1321   40.036   5.5353   41.436   6.1928 -1.399670 8.306010 
1 1 1   -4   18    1 o  114.829   1.7239  133.932   3.4566  128.243   6.7512  135.954   4.0241  113.106   2.9845  116.551   1.7263 -3.445381 3.447783 
1 1 1   -4   18    2 o   62.539   1.8429   40.831   2.0262   35.687   3.8193   42.846   2.3903   59.651   3.2013   65.426   1.8268 -5.774582 3.685857 
1 1 1   -4   18    3 o   26.364   3.7412   7.8495   1.6379   5.7991   3.3506   8.4932   1.8774   23.631   6.7512   29.098   3.2260 -5.467674 7.482376 
1 1 1   -4   18    4 o   87.261   1.6313   75.553   2.4664   77.757   4.9635   74.830   2.8422   88.058   2.8183   86.463   1.6436 1.594795 3.262540 
1 1 1   -4   18    5 o   53.466   2.0371   28.146   2.0059   30.066   3.6878   27.340   2.3905   54.702   3.3708   52.230   2.2884 2.472343 4.074196 
1 1 1   -4   18    6 o   14.442   4.1415   1.0353   1.7281  -0.0235   3.3933   1.4061   2.0081   14.980   6.3965   13.903   5.2622 1.076703 8.282913 
1 1 1   -4   18    7 o   31.263   3.3340   10.265   1.8187   9.5688   3.3552   10.554   2.1642   30.150   5.7699   32.375   3.3424 -2.225109 6.668053 
1 1 1   -4   18    8 o   62.858   1.8806   40.147   2.2138   38.563   3.8433   40.934   2.7081   61.855   3.1067   63.862   2.1203 -2.006966 3.761267 
1 1 1   -4   18    9 f  113.964   1.9226  119.296   3.4690  150.257   8.2829  112.710   3.8202  121.924   3.3968  106.004   1.8019 15.91954 3.845109 
1 1 1   -4   18   10 o   54.538   2.4986   26.950   2.2447   35.839   5.1303   24.846   2.4963   59.371   4.3206   49.705   2.5111 9.665779 4.997276 
1 1 1   -4   18   11 o   79.266   2.0619   59.059   2.9321   73.556   5.8151   54.118   3.3953   85.194   3.4129   73.338   2.3148 11.85580 4.123832 
1 1 1   -4   18   12 f   63.562   2.0358   29.852   1.8726   59.151   5.4453   25.922   1.9942   76.327   3.5671   50.796   1.9629 25.53102 4.071517 
1 1 1   -4   18   13 o   56.004   3.5586   32.984   3.9074   34.275   5.1165   31.178   6.0523   57.585   4.4426   54.423   5.5604 3.162392 7.117214 
1 1 1   -4   19    1 o  168.748   2.3487  283.771   6.6104  289.404   14.023  282.162   7.4954  169.654   4.1329  167.843   2.2329 1.811554 4.697478 
1 1 1   -4   19    2 o  135.105   1.9537  186.202   4.5327  176.781   9.0556  189.351   5.2358  132.692   3.4123  137.519   1.9037 -4.826706 3.907359 
1 1 1   -4   19    3 o   45.321   2.2460   20.549   1.8434   20.792   3.4442   20.451   2.1823   45.471   3.7872   45.171   2.4155 0.2998314 4.491990 
1 1 1   -4   19    4 f   21.362   4.1535   4.8272   1.7141   4.2236   3.2960   5.0509   2.0069   20.773   6.8444   21.950   4.7074 -1.177021 8.306987 
1 1 1   -4   19    5 o  119.061   1.7839  143.051   3.6935  140.320   7.3029  143.990   4.2815  118.210   3.0890  119.912   1.7853 -1.701836 3.567752 
1 1 1   -4   19    6 o   26.857   3.7022   8.1830   1.6767   6.0326   3.2888   8.9382   1.9490   23.906   6.6436   29.808   3.2692 -5.902285 7.404453 
1 1 1   -4   19    7 o   49.007   2.0701   23.227   1.8674   26.620   3.4872   21.862   2.2112   51.360   3.3949   46.653   2.3698 4.706913 4.140181 
1 1 1   -4   19    8 o   21.144   3.8252   5.1757   1.5640   2.6967   3.2208   5.9406   1.7891   18.052   6.7012   24.235   3.6910 -6.183826 7.650453 
1 1 1   -4   19    9 o   22.991   4.5562   3.5566   1.3871   9.0831   4.8330   3.0605   1.4480   28.943   8.0570   17.039   4.2569 11.90403 9.112490 
1 1 1   -4   19   10 f   46.447   2.7246   18.814   1.8812   26.789   4.9906   17.493   2.0310   51.186   4.8750   41.708   2.4348 9.477608 5.449202 
1 1 1   -4   19   11 o   57.724   2.2351   27.205   1.9020   44.376   5.2330   24.591   2.0416   65.986   3.9652   49.461   2.0638 16.52488 4.470151 
1 1 1   -4   19   12 o   32.418   3.6031   9.0797   1.3934   13.750   4.6379   8.6164   1.4609   35.594   6.7594   29.242   2.4980 6.352152 7.206221 
1 1 1   -4   19   13 o   36.837   5.1789   16.347   3.5692   20.163   4.5327   10.119   5.7905   44.017   5.1488   29.656   8.9875 14.36147 10.35783 
1 1 1   -4   20    1 o   26.000   4.1724   5.4300   1.7901   10.815   4.1497   4.1989   1.9842   32.004   6.6992   19.995   4.9756 12.00912 8.344878 
1 1 1   -4   20    2 o  115.674   1.7752  134.884   3.6361  132.629   6.9964  135.718   4.2561  114.934   3.0437  116.414   1.8280 -1.480209 3.550432 
1 1 1   -4   20    3 o  153.152   2.1120  238.811   5.5803  228.970   11.098  242.141   6.4558  150.849   3.6784  155.455   2.0764 -4.605774 4.224009 
1 1 1   -4   20    4 o   54.789   2.0371   32.898   1.8999   24.675   3.5888   36.100   2.2394   49.539   3.6223   60.040   1.8650 -10.50094 4.074166 
1 1 1   -4   20    5 o  126.574   1.9269  161.556   4.2057  159.565   8.4338  162.215   4.8520  125.916   3.3490  127.231   1.9068 -1.315201 3.853754 
1 1 1   -4   20    6 o   70.781   1.7209   51.339   2.1421   48.170   4.1140   52.518   2.5090   69.175   2.9736   72.387   1.7331 -3.212509 3.441806 
1 1 1   -4   20    7 o   18.007   4.0427   3.4512   1.6527   1.1490   3.2431   4.2589   1.9209   15.948   6.4796   20.066   4.8362 -4.117746 8.085426 
1 1 1   -4   20    8 o   14.251   3.9748   1.2212   1.5999   1.3825   2.7371   1.1375   1.9719   15.253   6.0447   13.249   5.1631 2.003934 7.949607 
1 1 1   -4   20    9 o   22.976   4.4764   5.6705   1.6779   4.1332   4.7664   5.8880   1.7927   21.850   8.1439   24.103   3.7188 -2.253887 8.952769 
1 1 1   -4   20   10 o   51.258   2.4471   21.858   1.8993   34.654   5.0217   19.722   2.0517   58.244   4.3109   44.272   2.3172 13.97205 4.894184 
1 1 1   -4   20   11 o   59.507   2.1651   25.569   1.8497   52.952   5.4686   22.031   1.9656   72.192   3.7875   46.822   2.0990 25.37019 4.330258 
1 1 1   -4   20   12 o   30.277   3.7429   8.2141   1.2895   11.939   4.4949   7.8800   1.3461   32.624   7.0874   27.931   2.4097 4.692259 7.485828 
1 1 1   -4   20   13 o   50.159   3.7622   27.862   3.6229   30.308   4.6775   24.194   5.7278   53.599   4.3634   46.718   6.1302 6.881405 7.524488 
1 1 1   -4   21    1 o  162.799   2.3038  268.265   6.3581  262.383   13.038  270.100   7.2828  161.422   4.0386  164.175   2.2180 -2.752853 4.607562 
1 1 1   -4   21    2 o   24.055   3.9883   5.4831   1.7146   7.6260   3.3768   4.7386   1.9903   26.860   6.3734   21.250   4.7966 5.610306 7.976690 
1 1 1   -4   21    3 o   60.828   1.7586   37.700   1.8891   35.840   3.6183   38.397   2.2149   59.738   3.0285   61.919   1.7886 -2.181053 3.517188 
1 1 1   -4   21    4 o   24.064   3.8585   5.9576   1.6674   6.4466   3.1710   5.7707   1.9602   24.610   6.3878   23.517   4.3299 1.093357 7.717040 
1 1 1   -4   21    5 o   33.499   2.7104   10.295   1.6565   14.016   3.2347   8.9725   1.9285   37.165   4.3518   29.833   3.2322 7.332111 5.420808 
1 1 1   -4   21    6 o   71.983   1.7060   53.496   2.1632   48.927   4.1153   55.240   2.5429   69.723   2.9512   74.243   1.7125 -4.520004 3.412090 
1 1 1   -4   21    7 o   73.002   1.6645   54.361   2.1231   51.913   4.1371   55.236   2.4737   71.777   2.8820   74.226   1.6663 -2.449585 3.329021 
1 1 1   -4   21    8 o   87.048   1.9382   71.587   2.6804   84.107   6.2765   68.794   2.9644   91.263   3.4387   82.832   1.7894 8.430801 3.876375 
1 1 1   -4   21    9 o   20.478   4.8875   2.7303   1.9093   7.3636   4.7141   1.8210   2.0883   26.216   8.1428   14.741   5.4078 11.47533 9.774927 
1 1 1   -4   21   10 o   61.063   2.3247   32.139   2.5014   50.691   5.2885   26.792   2.8390   70.601   3.7453   51.525   2.7550 19.07600 4.649470 
1 1 1   -4   21   11 o  110.533   2.0307  110.885   3.5080  144.430   8.5758  104.144   3.8444  119.237   3.5961  101.828   1.8877 17.40833 4.061470 
1 1 1   -4   21   12 o   29.554   4.2308   9.0780   1.8041   9.8576   4.6625   8.9407   1.9565   29.463   7.7917   29.645   3.2998 -0.1820755 8.461637 
1 1 1   -4   22    1 o   22.138   3.3460   2.8929   1.7188   11.400   3.1489  -0.7169   2.0513   33.531   4.6956   10.746   4.7680 22.78525 6.691940 
1 1 1   -4   22    2 o  111.701   1.8604  126.235   3.4737  123.706   7.2709  126.983   3.9542  110.830   3.2802  112.572   1.7563 -1.741737 3.720787 
1 1 1   -4   22    3 o   50.818   1.9086   25.761   1.7242   26.393   3.3298   25.529   2.0155   51.182   3.2529   50.455   1.9973 0.7266273 3.817166 
1 1 1   -4   22    4 o  130.937   1.8609  171.623   4.3410  174.228   8.3345  170.653   5.0853  131.446   3.1703  130.428   1.9495 1.018372 3.721746 
1 1 1   -4   22    5 o   60.510   1.7484   37.184   1.7889   36.029   3.6731   37.543   2.0482   59.812   3.0706   61.208   1.6731 -1.395981 3.496827 
1 1 1   -4   22    6 o   28.440   3.2995   7.8178   1.6548   9.7399   3.2194   7.1276   1.9291   30.345   5.5076   26.536   3.6350 3.809612 6.598973 
1 1 1   -4   22    7 o  103.297   1.9649  105.681   3.3549  110.371   7.2447  104.400   3.7852  104.558   3.4644  102.036   1.8548 2.521538 3.929718 
1 1 1   -4   22    8 o   25.218   4.4612   4.1455   1.7652   12.422   4.7751   2.8355   1.8998   33.800   7.2723   16.637   5.1696 17.16318 8.922473 
1 1 1   -4   22    9 o   32.226   4.3113   10.440   2.4414   12.415   4.7618   9.7357   2.8435   33.629   7.2852   30.824   4.6126 2.805489 8.622658 
1 1 1   -4   22   10 o   72.711   2.1063   50.831   2.3078   57.588   5.7315   49.523   2.5212   75.194   3.8111   70.229   1.7950 4.965660 4.212665 
1 1 1   -4   22   11 o   22.981   4.8928   4.3172   1.5430   8.0211   5.4503   3.9945   1.6088   26.641   8.8014   19.321   4.2770 7.320145 9.785583 
1 1 1   -4   22   12 f   18.167   5.4585   1.3973   3.3744   1.0603   4.2816   1.9498   5.4822   16.965   7.2128   19.369   8.1950 -2.404387 10.91702 
1 1 1   -4   23    1 o   62.397   1.9708   39.877   1.9712   38.026   4.3371   40.359   2.2129   61.346   3.5349   63.448   1.7439 -2.101585 3.941662 
1 1 1   -4   23    2 o   68.414   1.7814   48.309   2.1056   44.514   4.1334   49.639   2.4469   66.460   3.1097   70.369   1.7386 -3.909637 3.562767 
1 1 1   -4   23    3 o  108.977   1.8635  119.952   3.4218  118.280   7.0924  120.459   3.9065  108.328   3.2736  109.625   1.7818 -1.297417 3.727059 
1 1 1   -4   23    4 o   41.325   2.4853   19.848   1.5981   13.106   3.2788   21.949   1.8302   35.878   4.5693   46.772   1.9565 -10.89415 4.970569 
1 1 1   -4   23    5 f  136.410   1.9409  189.034   4.6494  183.743   9.0292  190.943   5.4237  134.876   3.3472  137.943   1.9659 -3.067215 3.881855 
1 1 1   -4   23    6 o   42.628   3.0924   18.162   1.8779   18.862   4.8882   18.041   2.0340   42.878   5.7001   42.377   2.3999 0.5005760 6.184736 
1 1 1   -4   23    7 o   39.384   3.1472   13.458   1.9426   19.921   4.8437   12.220   2.1206   43.972   5.5077   34.796   3.0473 9.176750 6.294486 
1 1 1   -4   23    8 f  108.092   2.0256  114.646   3.6241  123.927   7.8705  112.149   4.0827  110.512   3.5609  105.672   1.9318 4.840439 4.051144 
1 1 1   -4   23    9 o   53.915   27.129   0.0000   0.0000  ?   ?    51.051  129.872  ?   ?    53.915   27.129      ?      ? 
1 1 1   -4   23   10 o   32.436   4.1792   12.624   1.8547   9.1687   4.6505   13.278   2.0226   28.622   7.8791   36.250   2.7897 -7.628576 8.358378 
1 1 1   -4   23   11 o   48.191   2.5052   20.004   1.6794   29.241   4.8552   18.748   1.7899   53.225   4.5610   43.156   2.0738 10.06930 5.010331 
1 1 1   -4   24    1 o   62.923   1.9297   39.213   1.9996   40.989   4.3409   38.735   2.2529   63.698   3.4074   62.148   1.8125 1.550594 3.859495 
1 1 1   -4   24    2 o  142.914   2.0099  204.999   5.0200  207.367   9.9195  204.184   5.8204  143.209   3.4633  142.618   2.0405 0.5911560 4.019730 
1 1 1   -4   24    3 o  125.039   1.8271  156.554   3.9425  158.809   7.9472  155.818   4.5407  125.441   3.1677  124.637   1.8216 0.8042374 3.654103 
1 1 1   -4   24    4 o   19.692   4.0354   3.9118   1.5269   4.2388   3.0495   3.8024   1.7640   20.424   6.5787   18.959   4.6753 1.465633 8.070807 
1 1 1   -4   24    5 o   34.277   2.7111   12.189   1.5859   11.315   3.1716   12.480   1.8313   33.325   4.7585   35.228   2.5992 -1.903202 5.422150 
1 1 1   -4   24    6 o   33.240   4.0165   11.256   1.9691   12.146   4.7664   11.073   2.1622   33.377   7.3391   33.103   3.2659 0.2742882 8.032930 
1 1 1   -4   24    7 o   19.159   4.7536   3.2830   1.8239   3.4535   4.6013   3.2513   1.9867   20.697   7.9268   17.621   5.2491 3.075815 9.507276 
1 1 1   -4   24    8 o   56.315   2.5202   32.956   2.2109   30.910   5.0176   33.449   2.4628   54.945   4.5660   57.685   2.1347 -2.739685 5.040411 
1 1 1   -4   24    9 o   39.092   3.5685   16.788   2.0354   14.658   4.6777   17.285   2.2606   36.804   6.5937   41.381   2.7314 -4.577099 7.137093 
1 1 1   -4   24   10 o   45.805   2.9406   22.544   1.8727   20.229   4.8108   22.957   2.0330   43.878   5.4820   47.732   2.1297 -3.853821 5.881139 
1 1 1   -4   24   11 o   17.434   4.4142   2.4841   1.3178   4.7306   4.2078   2.2397   1.3876   20.492   7.6490   14.376   4.4082 6.115528 8.828351 
1 1 1   -4   25    1 o   27.312   3.1603   7.2707   1.4754   8.6298   2.9843   6.8310   1.6974   28.599   5.4144   26.025   3.2611 2.573668 6.320667 
1 1 1   -4   25    2 o   86.420   1.5887   73.990   2.4297   77.118   4.7464   72.879   2.8283   87.563   2.7103   85.276   1.6583 2.286499 3.177394 
1 1 1   -4   25    3 o   55.348   1.9121   33.222   1.7225   26.660   3.5394   35.259   1.9718   51.385   3.4440   59.312   1.6622 -7.927292 3.824115 
1 1 1   -4   25    4 o   60.828   1.7221   35.938   1.8026   39.750   3.7251   34.772   2.0599   62.777   2.9669   58.880   1.7492 3.897442 3.444204 
1 1 1   -4   25    5 o   26.924   4.2001   5.3294   1.7163   12.537   4.5636   4.1419   1.8523   34.092   6.9341   19.756   4.7413 14.33613 8.400111 
1 1 1   -4   25    6 o   47.497   2.5054   20.046   1.7676   27.411   4.6550   18.805   1.9107   51.752   4.4975   43.243   2.2093 8.508877 5.010787 
1 1 1   -4   25    7 o   72.032   2.0376   49.432   2.4954   58.129   5.3172   46.975   2.8259   75.697   3.5122   68.367   2.0667 7.329399 4.075119 
1 1 1   -4   25    8 f   96.289   2.0527   96.162   3.2728   89.500   6.8373   98.143   3.7276   93.752   3.6465   98.826   1.8860 -5.073555 4.105309 
1 1 1   -4   25    9 o   40.073   3.0994   15.307   1.9533   18.785   4.6560   14.564   2.1518   42.246   5.5105   37.899   2.8388 4.347034 6.198780 
1 1 1   -4   25   10 o   19.387   4.1375   4.5662   1.7068  -0.5136   4.4538   5.4408   1.8479   16.130   7.1080   22.645   4.2372 -6.514816 8.275084 
1 1 1   -4   26    1 o   18.643   3.8721   3.5497   1.4204   3.7025   2.7509   3.4941   1.6586   19.135   6.2529   18.151   4.5690 0.9839077 7.744260 
1 1 1   -4   26    2 o   45.814   2.3708   22.628   1.6701   19.036   3.7449   23.519   1.8659   43.222   4.3322   48.406   1.9274 -5.183792 4.741580 
1 1 1   -4   26    3 o   70.111   1.5661   48.016   1.9010   52.132   3.8771   46.713   2.1812   71.957   2.6941   68.265   1.5976 3.692085 3.132111 
1 1 1   -4   26    4 o   74.176   2.1073   54.694   2.1562   56.724   5.8410   54.374   2.3201   74.711   3.9091   73.641   1.5753 1.069130 4.214520 
1 1 1   -4   26    5 o   14.092   4.3508  -0.5417   1.6326   1.9564   4.3960  -0.9414   1.7584   18.686   7.5628   9.4970   4.3037 9.189337 8.701598 
1 1 1   -4   26    6 f   50.809   2.5831   26.888   1.8818   25.201   4.7351   27.204   2.0507   49.574   4.7758   52.045   1.9701 -2.471539 5.166221 
1 1 1   -4   26    7 o   83.200   1.9983   69.498   2.7325   70.845   5.9058   69.131   3.0822   83.452   3.5385   82.948   1.8579 0.5036087 3.996572 
1 1 1   -4   26    8 f   65.085   2.2080   42.250   2.3297   44.479   5.1646   41.680   2.6104   65.835   3.9224   64.335   2.0287 1.500038 4.415951 
1 1 1   -4   26    9 o   26.887   4.2884   9.2331   1.8388   4.9287   4.4994   10.096   2.0147   22.244   7.9594   31.530   3.1949 -9.285744 8.576702 
1 1 1   -4   27    1 o   11.836   3.5147   0.2966   1.3993  -1.8935   2.7129   1.0905   1.6334   11.329   5.2052   12.344   4.7242 -1.014453 7.029351 
1 1 1   -4   27    2 o   50.116   1.7870   24.962   1.5456   25.981   3.1343   24.634   1.7766   50.691   3.0916   49.541   1.7930 1.150589 3.573914 
1 1 1   -4   27    3 f   16.388   4.6376  -0.0524   1.7781   5.0104   4.6467  -0.9210   1.9246   22.725   8.0930   10.051   4.5314 12.67361 9.275234 
1 1 1   -4   27    4 o   73.938   1.9927   50.164   2.0995   62.706   5.7152   48.207   2.2573   78.557   3.6376   69.320   1.6282 9.236938 3.985381 
1 1 1   -4   27    5 o   67.025   2.1065   40.244   2.0512   53.185   5.5196   38.171   2.2094   72.372   3.8134   61.678   1.7911 10.69393 4.213064 
1 1 1   -4   27    6 o  128.051   2.1209  164.838   4.6111  167.901   9.5185  163.898   5.2708  128.433   3.7056  127.669   2.0643 0.7639160 4.241793 
1 1 1   -4   27    7 o   55.833   2.4336   32.175   2.0970   31.198   4.8511   32.400   2.3256   54.948   4.4143   56.718   2.0501 -1.770042 4.867142 
1 1 1   -4   27    8 o   57.437   2.5411   35.022   2.2823   31.407   5.0845   35.934   2.5541   55.140   4.6106   59.734   2.1379 -4.594086 5.082112 
1 1 1   -4   28    1 o   51.981   1.7525   27.013   1.5909   27.627   3.1559   26.805   1.8420   52.285   3.0180   51.678   1.7822 0.6069183 3.504986 
1 1 1   -4   28    2 o   49.545   1.8338   24.274   1.5565   25.614   3.2016   23.860   1.7811   50.333   3.1805   48.758   1.8265 1.574860 3.667619 
1 1 1   -4   28    3 o   97.543   1.9754   92.130   2.9247  101.933   7.1622   90.168   3.2040  100.275   3.5712   94.811   1.6897 5.464211 3.950807 
1 1 1   -4   28    4 o   36.365   3.2991   10.610   1.7047   18.500   4.9568   9.5518   1.8154   42.010   5.8996   30.721   2.9548 11.28924 6.598132 
1 1 1   -4   28    5 o   70.419   2.0859   46.042   2.0471   56.087   5.6892   44.548   2.1940   74.208   3.8333   66.631   1.6464 7.577316 4.171879 
1 1 1   -4   28    6 o   27.827   4.3817   8.9955   2.0772   7.0914   4.3880   9.5454   2.3581   25.148   7.8651   30.505   3.8652 -5.356325 8.763492 
1 1 1   -4   28    7 o   86.506   1.9327   73.251   2.8026   80.242   5.9963   71.297   3.1701   88.804   3.3761   84.209   1.8823 4.595146 3.865396 
1 1 1   -4   29    1 o   39.757   2.0182   14.701   1.4435   18.964   2.8668   13.254   1.6708   43.236   3.3153   36.279   2.3027 6.956501 4.036489 
1 1 1   -4   29    2 o   38.985   2.9716   12.542   1.6912   20.395   4.7014   11.375   1.8126   44.396   5.2949   33.575   2.6992 10.82028 5.943221 
1 1 1   -4   29    3 o   72.278   2.0875   53.016   2.1252   52.582   5.5494   53.090   2.3006   71.812   3.8638   72.744   1.5813 -0.9315643 4.174908 
1 1 1   -4   29    4 o   39.622   3.2604   15.879   1.6951   16.792   4.8519   15.753   1.8091   39.732   6.1058   39.513   2.2892 0.2186012 6.520831 
1 1 1   -4   29    5 o   42.852   3.0339   16.407   2.1579   23.798   4.9458   14.669   2.3982   47.721   5.1820   37.984   3.1569 9.737099 6.067891 
1 1 1   -4   29    6 f   23.569   4.7271   6.3788   2.0668   4.3640   4.8705   6.8213   2.2825   21.819   8.2125   25.319   4.6839 -3.500177 9.454262 
1 1 1   -4   30    1 o   49.272   2.9014   23.919   2.2117   26.711   5.2728   23.323   2.4364   50.514   5.2192   48.029   2.5364 2.484280 5.802876 
1 1 1   -4   30    2 o   89.515   1.8694   76.232   2.5066   88.635   6.3088   73.907   2.7315   93.245   3.3829   85.785   1.5920 7.460205 3.738824 
1 1 1   -4   30    3 o   62.475   2.1995   37.673   1.8457   42.426   5.2537   37.003   1.9714   64.253   4.0883   60.698   1.6240 3.554485 4.399051 
1 1 1   -4   30    4 o  102.404   1.9860  102.661   3.2840  112.114   7.3911  100.335   3.6658  104.896   3.5231   99.911   1.8345 4.984314 3.972063 
1 1 1   -4   30    5 o   25.396   4.6934   6.6113   2.0172   8.7006   4.6393   6.1243   2.2400   27.090   8.0111   23.702   4.8923 3.387552 9.386761 
1 1 1   -4   31    1 o   81.410   1.8203   66.596   2.4875   67.782   5.2188   66.247   2.8296   81.633   3.1965   81.186   1.7427 0.4477310 3.640665 
1 1 1   -4   31    2 o   67.807   2.0791   46.106   2.2975   47.881   5.0401   45.641   2.5812   68.297   3.6899   67.317   1.9172 0.9793015 4.158209 
1 1 1   -4   31    3 o   10.938   3.6503  -0.9730   1.4268  -2.9527   4.0168  -0.6871   1.5264   13.001   6.0964   8.8761   4.0166 4.124506 7.300640 
1 1 1   -3    0    1 o   28.219   2.4169   8.2442   1.3388   8.8367   1.8395   7.5770   1.9523   29.195   3.2186   27.243   3.6064 0.000000 0.000000 
1 1 1   -3    0    2 o  258.113   4.2717  675.112   21.438  695.895   27.583  643.409   34.068  263.332   5.2420  252.894   6.7462 0.000000 0.000000 
1 1 1   -3    0    3 o  415.752   6.1191  1745.83   50.827  1736.62   72.243  1754.85   71.522  414.634   8.7203  416.871   8.5865 0.000000 0.000000 
1 1 1   -3    0    4 o   92.398   1.6262   85.567   3.0005   84.203   4.1995   86.989   4.2886   91.645   2.2944   93.150   2.3051 0.000000 0.000000 
1 1 1   -3    0    5 o  108.602   1.7672  118.221   3.8337  119.423   5.4568  117.049   5.3872  109.148   2.5027  108.057   2.4957 0.000000 0.000000 
1 1 1   -3    0    6 o   31.417   3.1626   11.208   1.6336   7.0040   2.4117   14.773   2.2207   24.755   5.5946   38.079   2.9509 0.000000 0.000000 
1 1 1   -3    0    7 o   47.384   1.9041   22.615   1.7772   23.199   2.7084   22.173   2.3552   47.897   2.8482   46.872   2.5278 0.000000 0.000000 
1 1 1   -3    0    8 o  235.589   3.4984  556.930   16.467  558.797   23.330  555.078   23.247  235.983   4.9481  235.195   4.9469 0.000000 0.000000 
1 1 1   -3    0    9 o  224.667   3.4360  506.538   15.422  499.244   21.649  514.054   21.975  223.023   4.8586  226.311   4.8599 0.000000 0.000000 
1 1 1   -3    0   10 o   91.277   2.0875   84.076   3.7790   88.485   5.1594   78.972   5.5506   93.905   2.7524   88.649   3.1392 0.000000 0.000000 
1 1 1   -3    0   11 o   14.345   5.5347   2.5177   2.3826   4.5987   3.4927   0.7063   3.2586   17.530   8.5408   11.160   7.0418 0.000000 0.000000 
1 1 1   -3    0   12 o   32.973   4.8493   12.902   2.6230   10.364   4.2864   14.421   3.3164   28.886   8.5437   37.060   4.5899 0.000000 0.000000 
1 1 1   -3    0   13 o   27.822   5.3506   9.2904   2.5642   8.1977   3.4278   10.679   3.8640   25.571   7.7023   30.073   7.4289 0.000000 0.000000 
1 1 1   -3    0   14 o   20.231   6.0623   5.9331   2.4639   5.9945   3.2698   5.8524   3.7481   20.612   8.2277   19.851   8.9056 0.000000 0.000000 
1 1 1   -3    0   15 o   8.1519   4.0028  -2.3002   2.1484  -1.0666   3.1463  -3.3777   2.9406   9.1225   6.1563   7.1813   5.1176 0.000000 0.000000 
1 1 1   -3    0   16 o  102.423   2.1071  105.342   4.2979  112.451   6.3535   99.346   5.8357  105.593   3.0139   99.253   2.9455 0.000000 0.000000 
1 1 1   -3    0   17 o   10.291   4.8861  -1.3341   2.9104  -5.5465   4.6898   1.3042   3.7115   8.6994   6.2575   11.883   7.5059 0.000000 0.000000 
1 1 1   -3    1    1 o  153.741   1.7199  237.723   5.2440  226.694   7.8398  246.653   7.0544  150.488   2.6048  156.993   2.2467 -6.504959 3.439856 
1 1 1   -3    1    2 o  181.265   1.9058  329.072   6.9072  337.333   9.7504  320.751   9.7863  183.552   2.6560  178.978   2.7339 4.574600 3.811675 
1 1 1   -3    1    3 o  115.716   1.2926  134.001   2.9914  132.213   4.2172  135.813   4.2439  114.939   1.8345  116.494   1.8215 -1.555038 2.585253 
1 1 1   -3    1    4 o   85.287   1.1089   72.937   1.8875   77.280   2.6444   68.426   2.6949   87.883   1.5045   82.691   1.6295 5.191635 2.217839 
1 1 1   -3    1    5 o   24.559   2.1971   6.0486   1.0789   6.1587   1.5201   5.9368   1.5315   24.785   3.0666   24.333   3.1471 0.4522743 4.394132 
1 1 1   -3    1    6 o   78.181   1.1189   61.158   1.7494   60.979   2.4804   61.336   2.4678   78.067   1.5886   78.296   1.5760 -0.2283401 2.237705 
1 1 1   -3    1    7 o   54.234   1.3229   29.574   1.4277   32.226   1.9903   26.762   2.0492   56.753   1.7535   51.715   1.9813 5.037888 2.645788 
1 1 1   -3    1    8 o   58.461   1.3702   33.785   1.5844   36.904   2.4676   31.597   2.0666   60.727   2.0318   56.194   1.8388 4.532085 2.740313 
1 1 1   -3    1    9 o   16.120   4.9153  -1.4136   2.8319   1.8654   4.7779  -3.1893   3.5161   19.740   7.9276   12.500   5.8134 7.240244 9.830700 
1 1 1   -3    1   10 o  126.376   1.5872  159.893   4.0115  157.441   5.6569  162.374   5.6896  125.401   2.2555  127.351   2.2338 -1.950577 3.174493 
1 1 1   -3    1   11 o   63.910   1.6852   41.295   2.1202   43.242   2.8024   38.689   3.2424   65.701   2.1327   62.119   2.6099 3.581581 3.370425 
1 1 1   -3    1   12 o  127.617   1.6255  163.256   4.1427  163.355   6.0246  163.166   5.7058  127.646   2.3599  127.589   2.2360 0.5695343E-01 3.250979 
1 1 1   -3    1   13 o   33.117   2.5729   11.093   1.6999   11.378   2.3415   10.775   2.4718   33.581   3.4864   32.653   3.7849 0.9272423 5.145864 
1 1 1   -3    1   14 f   49.401   1.8834   24.520   1.8594   25.911   2.6758   23.222   2.5856   50.757   2.6359   48.045   2.6908 2.712269 3.766700 
1 1 1   -3    1   15 o   43.035   2.1768   18.774   1.8668   19.448   2.5635   18.013   2.7240   43.883   2.9208   42.186   3.2286 1.696629 4.353693 
1 1 1   -3    1   16 o   35.093   2.6488   12.555   1.8520   12.503   2.7371   12.599   2.5152   34.996   3.9106   35.189   3.5738 -0.1932526 5.297620 
1 1 1   -3    1   17 o   54.365   1.8239   30.248   1.9819   31.656   2.8220   28.878   2.7841   55.634   2.5362   53.096   2.6218 2.537910 3.647710 
1 1 1   -3    2    1 o  187.277   1.9514  351.148   7.3086  355.279   10.340  347.026   10.332  188.378   2.7446  186.175   2.7747 2.203278 3.902777 
1 1 1   -3    2    2 o  300.311   3.3015  909.319   19.651  875.438   29.540  936.214   26.319  295.181   5.0037  305.441   4.3084 -10.26031 6.602973 
1 1 1   -3    2    3 o  156.559   1.6637  245.538   5.2059  255.549   7.3601  235.515   7.3643  159.758   2.3035  153.359   2.4010 6.398254 3.327305 
1 1 1   -3    2    4 o  159.408   1.6991  254.572   5.4155  259.949   7.6310  249.115   7.6868  161.108   2.3683  157.708   2.4370 3.399841 3.398210 
1 1 1   -3    2    5 o   31.467   1.8269   10.004   1.1398   10.913   1.5630   8.9728   1.6656   33.010   2.3675   29.924   2.7831 3.086063 3.653883 
1 1 1   -3    2    6 o   16.745   3.2240   2.9736   1.1658   4.0062   1.5454   1.6100   1.7760   19.615   4.0750   13.875   4.9971 5.740284 6.447957 
1 1 1   -3    2    7 o   51.580   1.3190   26.624   1.3515   26.648   1.8094   26.595   2.0326   51.608   1.7530   51.553   1.9714 0.5506516E-01 2.638073 
1 1 1   -3    2    8 o   42.902   1.7445   18.431   1.4944   18.519   2.0581   18.332   2.1734   43.013   2.3924   42.791   2.5396 0.2215309 3.488997 
1 1 1   -3    2    9 o   93.484   1.3900   87.440   2.5981   88.221   3.7258   86.700   3.6248   93.889   1.9841   93.078   1.9472 0.8115616 2.779981 
1 1 1   -3    2   10 o  129.096   1.5970  166.855   4.1222  172.331   5.8585  161.486   5.8011  131.196   2.2327  126.997   2.2840 4.198929 3.193994 
1 1 1   -3    2   11 o  103.048   1.5048  106.036   3.0961  112.817   4.5370  100.126   4.2357  106.120   2.1377   99.975   2.1184 6.145042 3.009517 
1 1 1   -3    2   12 o   88.103   1.5107   77.267   2.6374   81.529   4.0560   74.145   3.4715   90.183   2.2488   86.022   2.0178 4.160088 3.021307 
1 1 1   -3    2   13 o   51.029   2.0044   26.214   2.0435   24.845   2.8910   27.580   2.8890   49.689   2.9091   52.369   2.7583 -2.680443 4.008869 
1 1 1   -3    2   14 o   54.685   1.8630   30.165   2.0311   32.488   2.8484   27.762   2.8970   56.848   2.5053   52.521   2.7579 4.326950 3.725919 
1 1 1   -3    2   15 o   44.401   2.1579   19.948   1.9121   18.354   2.6928   21.570   2.7154   42.593   3.1611   46.210   2.9382 -3.617165 4.315737 
1 1 1   -3    2   16 o   26.118   3.6312   7.1214   1.8560   8.9872   2.7650   5.5914   2.5038   29.521   4.6831   22.715   5.5509 6.806288 7.262487 
1 1 1   -3    2   17 o   15.852   4.4494   2.0344   2.0888   3.1339   3.2594   1.2681   2.7210   17.476   6.6779   14.228   5.8816 3.247176 8.898710 
1 1 1   -3    3    1 o   68.764   0.9976   47.622   1.3627   52.265   1.8891   42.585   1.9676   72.284   1.3067   65.244   1.5079 7.039169 1.995284 
1 1 1   -3    3    2 o  275.684   2.8487  762.613   15.707  760.182   22.213  765.044   22.213  275.243   4.0351  276.125   4.0223 -0.8818665 5.697470 
1 1 1   -3    3    3 o  126.126   1.3832  159.230   3.4890  158.231   4.9380  160.227   4.9305  125.731   1.9637  126.522   1.9485 -0.7915192 2.766346 
1 1 1   -3    3    4 o  101.162   1.1973  102.483   2.4209  105.188   3.3961   99.688   3.4518  102.522   1.6563   99.803   1.7293 2.719513 2.394525 
1 1 1   -3    3    5 o   59.895   1.1940   35.931   1.4291   34.646   2.0366   37.177   2.0057   58.838   1.7307   60.952   1.6453 -2.113968 2.387985 
1 1 1   -3    3    6 o   27.106   1.9938   7.3580   1.0800   6.9456   1.5142   7.7850   1.5408   26.333   2.8751   27.880   2.7632 -1.547625 3.987671 
1 1 1   -3    3    7 o  111.605   1.3842  124.708   3.0880  128.553   4.3453  120.784   4.3892  113.346   1.9168  109.865   1.9976 3.481209 2.768462 
1 1 1   -3    3    8 o  173.904   1.9034  302.704   6.6171  306.133   9.5295  299.511   9.1955  174.852   2.7250  172.956   2.6583 1.895905 3.806896 
1 1 1   -3    3    9 o   96.018   1.3623   92.227   2.6155   90.054   3.6566   94.503   3.7426   94.861   1.9274   97.176   1.9257 -2.315186 2.724528 
1 1 1   -3    3   10 o   33.644   2.5329   11.383   1.6953   11.071   2.5114   11.645   2.2979   33.212   3.7808   34.076   3.3717 -0.8634529 5.065857 
1 1 1   -3    3   11 o   70.573   1.5260   49.864   2.1532   51.421   3.0928   48.400   2.9994   71.641   2.1585   69.505   2.1577 2.136322 3.052027 
1 1 1   -3    3   12 f   60.602   1.6390   36.502   1.9679   39.137   3.0363   34.594   2.5842   62.462   2.4305   58.741   2.1997 3.720863 3.278069 
1 1 1   -3    3   13 o   56.464   1.8189   32.009   2.0519   34.128   2.9501   30.024   2.8558   58.277   2.5311   54.652   2.6127 3.624676 3.637709 
1 1 1   -3    3   14 o   83.447   1.4768   70.106   2.4568   66.525   3.5607   73.359   3.3941   81.392   2.1874   85.502   1.9848 -4.110184 2.953646 
1 1 1   -3    3   15 o   13.125   3.8647   0.4570   1.6954  -0.2556   2.5147   1.0508   2.2955   12.487   5.4223   13.764   5.5085 -1.276685 7.729471 
1 1 1   -3    3   16 o   75.814   1.5247   57.877   2.3108   60.379   3.2920   55.447   3.2445   77.436   2.1256   74.191   2.1866 3.244804 3.049494 
1 1 1   -3    4    1 o  126.792   1.3784  160.924   3.4946  164.151   4.9259  157.654   4.9584  128.073   1.9231  125.511   1.9753 2.562363 2.756814 
1 1 1   -3    4    2 o  175.978   1.9393  310.014   6.7940  308.094   9.1638  312.358   10.124  175.387   2.6125  176.568   2.8669 -1.180969 3.878659 
1 1 1   -3    4    3 o   59.805   1.0808   35.796   1.2917   35.996   1.7925   35.579   1.8630   59.980   1.4942   59.630   1.5621 0.3498459 2.161686 
1 1 1   -3    4    4 o  141.483   1.5297  200.442   4.3286  198.823   6.1097  202.073   6.1334  140.910   2.1680  142.057   2.1588 -1.147781 3.059469 
1 1 1   -3    4    5 o   26.307   2.1739   7.0324   1.1178   5.3034   1.5748   8.7883   1.5870   22.995   3.4242   29.618   2.6791 -6.623022 4.347720 
1 1 1   -3    4    6 o   91.517   1.1555   83.751   2.1139   79.994   2.9557   87.685   3.0246   89.417   1.6527   93.618   1.6154 -4.201172 2.311072 
1 1 1   -3    4    7 o  150.598   1.6770  227.152   5.0476  221.626   7.2163  232.446   7.0631  148.801   2.4248  152.396   2.3173 -3.595184 3.354075 
1 1 1   -3    4    8 o   72.483   1.3768   52.584   1.9946   52.894   2.7756   52.253   2.8681   72.705   1.9088   72.261   1.9845 0.4439850 2.753533 
1 1 1   -3    4    9 o  134.331   1.5979  180.600   4.2920  178.929   5.9985  182.352   6.1438  133.695   2.2433  134.966   2.2761 -1.270630 3.195776 
1 1 1   -3    4   10 f   86.587   1.3377   75.125   2.3140   77.284   3.2268   72.839   3.3200   87.872   1.8361   85.302   1.9460 2.569519 2.675498 
1 1 1   -3    4   11 o   93.322   1.4149   87.014   2.6363   90.874   3.8693   83.669   3.6016   95.247   2.0312   91.397   1.9703 3.849464 2.829819 
1 1 1   -3    4   12 o   67.926   1.5882   45.956   2.1500   51.078   3.1944   41.714   2.9069   71.362   2.2382   64.489   2.2538 6.873329 3.176316 
1 1 1   -3    4   13 o   23.326   3.7994   6.2879   1.8505   2.4731   2.9737   8.6987   2.3640   17.352   6.4395   29.300   4.0341 -11.94850 7.598762 
1 1 1   -3    4   14 o   57.766   1.7690   33.470   2.0120   34.103   3.1468   33.032   2.6168   58.198   2.7035   57.334   2.2821 0.8646889 3.537909 
1 1 1   -3    4   15 o   70.441   1.6521   50.128   2.3190   46.558   3.3387   53.456   3.2234   67.985   2.4555   72.898   2.2109 -4.912865 3.304130 
1 1 1   -3    4   16 o   21.639   3.7110   4.9877   1.6049   3.7225   2.1637   6.5352   2.3930   18.634   5.4584   24.645   5.0290 -6.010601 7.421974 
1 1 1   -3    5    1 o   77.932   1.0354   60.767   1.6137   61.115   2.2727   60.413   2.2918   78.157   1.4539   77.706   1.4747 0.4512711 2.070878 
1 1 1   -3    5    2 o   78.424   1.0359   61.567   1.6224   62.130   2.2397   60.945   2.3532   78.803   1.4211   78.045   1.5076 0.7579346 2.071796 
1 1 1   -3    5    3 o  130.413   1.4279  170.273   3.7239  171.609   5.2427  168.913   5.2903  130.930   2.0021  129.896   2.0364 1.034790 2.855738 
1 1 1   -3    5    4 o  122.671   1.3656  150.618   3.3500  153.699   4.7675  147.614   4.7083  123.910   1.9238  121.431   1.9387 2.478676 2.731188 
1 1 1   -3    5    5 o   42.766   1.3738   18.691   1.1494   22.132   1.5818   14.842   1.6731   47.028   1.6817   38.503   2.1727 8.525852 2.747564 
1 1 1   -3    5    6 o   47.863   1.5416   23.527   1.4375   19.056   2.1477   27.156   1.9349   43.630   2.4613   52.096   1.8571 -8.466255 3.083269 
1 1 1   -3    5    7 o  144.570   1.6156  209.385   4.6656  204.027   6.7147  214.387   6.4873  142.777   2.3515  146.364   2.2162 -3.587036 3.231221 
1 1 1   -3    5    8 o   91.332   1.3398   83.445   2.4431   83.818   3.5657   83.116   3.3542   91.522   1.9480   91.141   1.8401 0.3812561 2.679682 
1 1 1   -3    5    9 o   31.179   2.6549   9.9079   1.6283   11.105   2.2079   8.4803   2.4110   33.287   3.3164   29.071   4.1468 4.216736 5.309843 
1 1 1   -3    5   10 o  148.725   1.7141  221.658   5.0962  216.156   7.2509  227.029   7.1642  146.896   2.4680  150.554   2.3793 -3.658340 3.428128 
1 1 1   -3    5   11 o   39.372   2.9899   16.476   2.0146   13.936   3.9129   17.393   2.3501   37.110   5.2719   41.634   2.8223 -4.523132 5.979849 
1 1 1   -3    5   12 o   99.296   1.4856   98.732   2.9461  101.479   4.3043   96.311   4.0411  100.588   2.1396   98.004   2.0617 2.584450 2.971257 
1 1 1   -3    5   13 o   39.756   2.3370   16.510   1.7928   13.003   2.7192   19.207   2.3844   35.831   3.7944   43.682   2.7293 -7.850174 4.674015 
1 1 1   -3    5   14 o   39.153   2.2406   15.302   1.7434   17.190   2.6531   13.868   2.3128   41.247   3.2161   37.059   3.1205 4.188545 4.481137 
1 1 1   -3    5   15 o   23.596   3.8923   5.9941   1.7762   6.0528   2.2900   5.9055   2.8139   23.831   4.9679   23.361   5.9935 0.4692459 7.784683 
1 1 1   -3    5   16 o   25.999   3.1158   7.0483   1.5602   5.4204   2.1187   8.9771   2.3062   22.422   4.8614   29.576   3.8988 -7.154350 6.231644 
1 1 1   -3    6    1 o  175.219   1.8642  307.654   6.5296  318.501   9.2268  296.773   9.2416  178.319   2.5872  172.118   2.6847 6.200836 3.728371 
1 1 1   -3    6    2 o  137.341   1.4791  188.837   4.0626  186.251   5.7376  191.437   5.7533  136.397   2.1033  138.285   2.0802 -1.887817 2.958218 
1 1 1   -3    6    3 o   44.200   1.1940   19.520   1.0473   19.296   1.3927   19.810   1.5886   43.912   1.5858   44.488   1.7854 -0.5760956 2.388013 
1 1 1   -3    6    4 o  132.215   1.4429  175.018   3.8146  179.313   5.4012  170.744   5.3883  133.835   2.0178  130.595   2.0630 3.240097 2.885748 
1 1 1   -3    6    5 o   82.378   1.1266   68.226   1.8456   71.810   2.5228   64.100   2.7069   84.719   1.4889   80.036   1.6911 4.683014 2.253143 
1 1 1   -3    6    6 f  156.278   1.7166  244.434   5.3649  248.005   7.6488  240.976   7.5270  157.401   2.4297  155.155   2.4256 2.246185 3.433250 
1 1 1   -3    6    7 f  121.762   1.4725  148.374   3.5835  147.970   5.1602  148.751   4.9802  121.600   2.1218  121.924   2.0423 -0.3239670 2.945028 
1 1 1   -3    6    8 o   98.822   1.3374   97.773   2.6419   94.929   3.7598  100.547   3.7129   97.400   1.9301  100.243   1.8520 -2.843292 2.674896 
1 1 1   -3    6    9 o  119.527   1.4540  142.957   3.4676  143.392   5.0857  142.579   4.7405  119.694   2.1244  119.361   1.9858 0.3332291 2.908014 
1 1 1   -3    6   10 o   96.892   1.4006   94.194   2.7031   91.490   3.9751   96.520   3.6866   95.590   2.0793   98.194   1.8772 -2.603912 2.801277 
1 1 1   -3    6   11 o  134.205   1.5918  180.699   4.2670  190.632   6.0224  170.686   6.0467  137.921   2.1833  130.489   2.3169 7.432266 3.183542 
1 1 1   -3    6   12 o   31.526   2.6871   10.004   1.6916   10.675   2.4756   9.4168   2.3168   32.514   3.8070   30.539   3.7933 1.975246 5.374205 
1 1 1   -3    6   13 o   63.936   1.6276   41.051   2.0780   41.597   3.0333   40.569   2.8525   64.328   2.3576   63.544   2.2445 0.7841682 3.255218 
1 1 1   -3    6   14 o   55.341   1.7587   30.719   1.9076   31.305   3.0271   30.333   2.4568   55.745   2.7151   54.937   2.2360 0.8078423 3.517315 
1 1 1   -3    6   15 o   31.217   2.9010   9.9501   1.8057   10.772   2.5435   9.1155   2.5638   32.546   3.9075   29.889   4.2890 2.657232 5.802025 
1 1 1   -3    6   16 o   61.031   1.6132   37.537   1.9671   35.273   2.7366   39.958   2.8295   59.121   2.3144   62.940   2.2478 -3.819744 3.226320 
1 1 1   -3    7    1 o   59.866   1.0089   35.821   1.2072   34.849   1.6712   36.882   1.7456   59.017   1.4159   60.714   1.4376 -1.696445 2.017747 
1 1 1   -3    7    2 o  141.701   1.5280  201.085   4.3297  198.770   6.1573  203.349   6.0896  140.892   2.1851  142.510   2.1365 -1.617950 3.056066 
1 1 1   -3    7    3 o   32.229   1.5059   10.281   0.9548   9.7786   1.2301   11.042   1.5141   31.254   1.9680   33.205   2.2800 -1.951012 3.011901 
1 1 1   -3    7    4 o  191.825   2.0225  368.745   7.7587  364.589   10.993  372.871   10.952  190.745   2.8815  192.905   2.8388 -2.160019 4.044984 
1 1 1   -3    7    5 o   66.961   1.1147   44.718   1.4864   46.329   2.2229   43.415   1.9991   68.047   1.6334   65.875   1.5173 2.171951 2.229403 
1 1 1   -3    7    6 o   67.476   1.2282   45.539   1.6557   45.860   2.4021   45.248   2.2854   67.702   1.7740   67.249   1.6992 0.4522858 2.456487 
1 1 1   -3    7    7 o  170.421   1.8719  290.590   6.3741  294.907   9.2448  286.678   8.8003  171.623   2.6934  169.218   2.6003 2.404404 3.743739 
1 1 1   -3    7    8 o  106.523   1.3800  113.592   2.9384  117.949   4.1556  109.235   4.1555  108.568   1.9138  104.478   1.9887 4.090012 2.760003 
1 1 1   -3    7    9 o  167.745   1.8492  281.648   6.2024  289.820   8.8690  273.826   8.6773  170.126   2.6066  165.364   2.6237 4.762527 3.698390 
1 1 1   -3    7   10 o   92.552   1.3364   85.578   2.4713   90.065   3.5919   81.544   3.4053   94.851   1.8935   90.253   1.8865 4.598091 2.672874 
1 1 1   -3    7   11 o   38.323   1.9328   14.825   1.4679   12.529   2.0758   17.122   2.0762   35.327   2.9379   41.320   2.5124 -5.993210 3.865688 
1 1 1   -3    7   12 o   33.388   2.3467   11.575   1.5132   8.4009   2.1891   14.479   2.0941   28.831   3.7965   37.945   2.7594 -9.113571 4.693344 
1 1 1   -3    7   13 o   15.285   3.9870   1.9175   1.6319   1.0546   2.5334   2.5296   2.1336   14.342   5.7673   16.229   5.5067 -1.887713 7.974061 
1 1 1   -3    7   14 o   30.610   2.7799   9.7151   1.6601   8.2577   2.5174   10.837   2.2084   28.475   4.4204   32.744   3.3722 -4.268702 5.559822 
1 1 1   -3    7   15 o   14.395   3.7408   0.2834   1.7820  -3.6068   2.5829   3.8175   2.4619   9.6574   4.6353   19.133   5.8726 -9.476119 7.481575 
1 1 1   -3    7   16 o   26.016   3.8671   7.2859   1.9091   7.5882   3.0720   7.0957   2.4368   26.293   5.9759   25.739   4.9098 0.5540257 7.734171 
1 1 1   -3    8    1 o   89.075   1.0837   79.391   1.9305   78.325   2.7180   80.477   2.7426   88.472   1.5361   89.679   1.5291 -1.207207 2.167433 
1 1 1   -3    8    2 o   90.684   1.1037   82.370   2.0000   85.519   2.8085   79.129   2.8487   92.446   1.5190   88.922   1.6018 3.524048 2.207501 
1 1 1   -3    8    3 o   81.269   1.0895   65.934   1.7642   64.420   2.3817   67.775   2.6262   80.239   1.4841   82.298   1.5955 -2.059128 2.179061 
1 1 1   -3    8    4 o  115.391   1.3021  133.368   3.0024  138.005   4.2150  128.591   4.2779  117.432   1.7946  113.351   1.8870 4.080681 2.604155 
1 1 1   -3    8    5 o  324.073   3.4153  1055.44   22.116  1022.63   31.630  1086.82   30.934  319.107   4.9560  329.038   4.7007 -9.931824 6.830698 
1 1 1   -3    8    6 o   77.215   1.2409   59.607   1.9079   60.115   2.8399   59.189   2.5759   77.513   1.8319   76.917   1.6745 0.5956039 2.481843 
1 1 1   -3    8    7 o   70.295   1.2887   49.372   1.8094   48.165   2.4835   50.738   2.6415   69.381   1.7898   71.209   1.8547 -1.828003 2.577459 
1 1 1   -3    8    8 o  100.734   1.3459  101.494   2.7108  104.795   3.8813   98.351   3.7877  102.333   1.8964   99.136   1.9103 3.197014 2.691806 
1 1 1   -3    8    9 o  131.906   1.5367  174.175   4.0514  174.212   5.8368  174.141   5.6279  131.917   2.2123  131.895   2.1335 0.2154541E-01 3.073443 
1 1 1   -3    8   10 o  185.496   2.0548  345.099   7.6218  353.260   10.805  337.018   10.753  187.683   2.8786  183.308   2.9330 4.375366 4.109577 
1 1 1   -3    8   11 o   93.219   1.3447   86.911   2.5037   93.436   3.6078   80.850   3.4774   96.592   1.8676   89.846   1.9352 6.745407 2.689393 
1 1 1   -3    8   12 o   52.569   1.6381   27.617   1.7171   29.599   2.5516   25.976   2.3214   54.281   2.3504   50.857   2.2822 3.423531 3.276104 
1 1 1   -3    8   13 o   52.675   1.5068   27.112   1.5486   31.156   2.5454   24.736   1.9512   55.695   2.2851   49.655   1.9648 6.040230 3.013624 
1 1 1   -3    8   14 o   62.688   1.6780   39.234   2.0960   44.004   3.1108   35.268   2.8365   66.155   2.3511   59.220   2.3949 6.935600 3.356074 
1 1 1   -3    8   15 o   48.142   2.0383   23.310   1.9544   22.347   2.6258   24.505   2.9265   47.047   2.7905   49.236   2.9719 -2.188732 4.076657 
1 1 1   -3    8   16 o   48.675   1.8215   23.689   1.7630   26.477   2.6733   21.544   2.3453   51.174   2.6120   46.175   2.5396 4.999214 3.643068 
1 1 1   -3    9    1 o  171.161   1.8400  293.497   6.2986  293.816   8.9470  293.184   8.8687  171.252   2.6122  171.070   2.5921 0.1817932 3.680072 
1 1 1   -3    9    2 o   81.713   1.0717   66.889   1.7477   68.191   2.4084   65.441   2.5401   82.555   1.4587   80.870   1.5705 1.685341 2.143374 
1 1 1   -3    9    3 o  154.919   1.6525  240.316   5.1200  237.639   7.2313  243.007   7.2504  154.053   2.3470  155.785   2.3270 -1.731720 3.305091 
1 1 1   -3    9    4 o  217.398   2.3224  473.785   10.090  468.839   14.521  478.401   14.029  216.291   3.3569  218.506   3.2102 -2.214661 4.644782 
1 1 1   -3    9    5 o  110.489   1.3280  122.155   2.9346  121.169   4.1508  123.141   4.1494  110.043   1.8860  110.935   1.8702 -0.8922195 2.656053 
1 1 1   -3    9    6 o  174.785   1.9313  305.797   6.7440  307.018   9.7762  304.690   9.3153  175.113   2.7914  174.457   2.6698 0.6561432 3.862618 
1 1 1   -3    9    7 o  156.781   1.7701  245.927   5.5477  250.417   7.9937  241.755   7.7055  158.159   2.5271  155.403   2.4792 2.756409 3.540157 
1 1 1   -3    9    8 o   79.664   1.3126   63.501   2.0906   61.179   2.9389   65.880   2.9747   78.189   1.8793   81.139   1.8331 -2.950027 2.625290 
1 1 1   -3    9    9 o  103.894   1.3519  108.048   2.8081  104.565   3.9583  111.577   3.9844  102.206   1.9364  105.580   1.8869 -3.373962 2.703715 
1 1 1   -3    9   10 o  119.173   1.4451  142.132   3.4424  148.793   4.9446  135.866   4.7954  121.882   2.0284  116.464   2.0588 5.417717 2.890167 
1 1 1   -3    9   11 o   89.328   1.3292   79.929   2.3666   79.818   3.4925   80.023   3.2181   89.265   1.9563   89.391   1.8000 -0.1260757 2.658415 
1 1 1   -3    9   12 o   57.313   1.5301   32.893   1.7496   33.955   2.5818   31.992   2.3793   58.161   2.2195   56.465   2.1069 1.696045 3.060297 
1 1 1   -3    9   13 o   50.475   2.2004   23.956   1.7361   28.505   4.1636   22.998   1.9101   53.068   3.9229   47.881   1.9946 5.186581 4.400852 
1 1 1   -3    9   14 o   83.421   1.4807   69.380   2.4176   72.601   3.8753   67.328   3.0934   84.955   2.2808   81.888   1.8888 3.067665 2.961366 
1 1 1   -3    9   15 o   21.043   4.0525   4.6227   1.7011   5.4760   2.8327   4.1413   2.1274   22.449   6.1359   19.637   5.2955 2.812923 8.104994 
1 1 1   -3    9   16 o   62.681   1.5373   39.768   1.9170   43.543   2.6759   35.789   2.7476   65.780   2.0340   59.583   2.3057 6.197411 3.074611 
1 1 1   -3   10    1 f   71.360   1.0246   50.943   1.4616   50.770   2.0351   51.127   2.1004   71.235   1.4284   71.484   1.4691 -0.2493744 2.049105 
1 1 1   -3   10    2 o  135.255   1.4991  183.145   4.0549  182.462   5.7680  183.812   5.7016  135.005   2.1362  135.506   2.1038 -0.5007629 2.998229 
1 1 1   -3   10    3 o  178.261   1.9241  318.165   6.8587  325.583   9.7850  311.001   9.6166  180.303   2.7135  176.218   2.7286 4.085403 3.848155 
1 1 1   -3   10    4 o  123.199   1.4016  151.876   3.4527  156.111   4.9037  147.712   4.8623  124.903   1.9630  121.495   2.0010 3.408249 2.803112 
1 1 1   -3   10    5 o  291.280   3.0860  851.415   17.964  840.419   25.815  861.740   25.015  289.436   4.4596  293.124   4.2669 -3.688171 6.172055 
1 1 1   -3   10    6 o  249.916   2.6980  626.333   13.466  622.992   19.543  629.354   18.582  249.264   3.9201  250.568   3.7080 -1.304779 5.395973 
1 1 1   -3   10    7 o   49.046   1.5563   24.044   1.5226   24.502   2.2444   23.654   2.0725   49.476   2.2681   48.615   2.1315 0.8607941 3.112531 
1 1 1   -3   10    8 o   71.625   1.2927   51.280   1.8481   50.509   2.5275   52.165   2.7093   71.048   1.7787   72.201   1.8762 -1.152985 2.585349 
1 1 1   -3   10    9 o   72.166   1.3619   52.113   1.9587   51.868   2.6580   52.404   2.8976   71.984   1.8462   72.349   2.0025 -0.3652802 2.723702 
1 1 1   -3   10   10 o  101.874   1.3445  103.886   2.7374  105.440   3.9577  102.460   3.7903  102.602   1.9286  101.147   1.8737 1.455795 2.688920 
1 1 1   -3   10   11 o   26.951   2.6907   7.3105   1.4477   7.5977   2.1265   7.0624   1.9764   27.439   3.8750   26.464   3.7342 0.9756012 5.381381 
1 1 1   -3   10   12 o   38.568   1.7832   15.416   1.3280   19.201   1.8317   11.222   1.9281   43.745   2.0936   33.392   2.8871 10.35299 3.566313 
1 1 1   -3   10   13 o   64.749   1.2928   41.912   1.6697   43.760   2.4704   40.357   2.2656   66.055   1.8699   63.442   1.7856 2.612621 2.585532 
1 1 1   -3   10   14 o  104.291   1.4940  109.067   3.0991  111.768   4.6564  106.918   4.1525  105.423   2.2084  103.160   2.0126 2.263634 2.987942 
1 1 1   -3   10   15 o   67.915   1.6021   45.724   2.1580   51.981   3.3236   41.164   2.8376   71.863   2.3125   63.967   2.2180 7.895805 3.204231 
1 1 1   -3   10   16 o   36.033   2.2682   12.694   1.5080   21.352   2.3951   7.0078   1.9409   45.923   2.6078   26.144   3.7120 19.77871 4.536432 
1 1 1   -3   11    1 o  234.149   2.8852  552.033   11.669  546.578   23.359  553.847   13.471  233.164   5.0092  235.133   2.8645 -1.968933 5.770406 
1 1 1   -3   11    2 o   72.272   1.0580   52.204   1.5285   50.511   2.1220   54.029   2.2037   71.056   1.4932   73.489   1.4994 -2.432617 2.116036 
1 1 1   -3   11    3 o  320.660   3.4409  1032.44   22.052  1032.28   31.767  1032.59   30.638  320.612   4.9541  320.708   4.7765 -0.9619141E-01 6.881769 
1 1 1   -3   11    4 o  191.718   2.1325  368.569   8.1602  375.962   11.257  360.382   11.846  193.757   2.9049  189.679   3.1227 4.078568 4.264915 
1 1 1   -3   11    5 o   85.136   1.2433   72.443   2.1159   75.107   3.0506   69.973   2.9374   86.643   1.7605   83.630   1.7562 3.013840 2.486644 
1 1 1   -3   11    6 o  135.521   1.5865  183.725   4.2985  187.251   6.1792  180.418   5.9836  136.779   2.2588  134.262   2.2283 2.517059 3.172961 
1 1 1   -3   11    7 o  254.270   2.7494  648.755   13.966  643.229   20.193  653.823   19.337  253.212   3.9873  255.329   3.7867 -2.116989 5.498844 
1 1 1   -3   11    8 o   63.198   1.3796   39.961   1.7434   39.406   2.4359   40.543   2.4962   62.749   1.9410   63.647   1.9610 -0.8980827 2.759170 
1 1 1   -3   11    9 o   97.362   1.3602   94.799   2.6471   90.685   3.6782   99.219   3.8125   95.173   1.9324   99.551   1.9148 -4.378723 2.720405 
1 1 1   -3   11   10 o  150.012   1.7323  225.454   5.1937  230.901   7.5150  220.473   7.1860  151.741   2.4763  148.283   2.4231 3.457321 3.464556 
1 1 1   -3   11   11 o   79.966   1.3041   64.127   2.0846   62.880   2.9797   65.322   2.9174   79.201   1.8811   80.732   1.8068 -1.531143 2.608274 
1 1 1   -3   11   12 o   86.031   1.2873   74.260   2.2141   73.331   3.1610   75.154   3.1023   85.499   1.8486   86.563   1.7920 -1.064392 2.574553 
1 1 1   -3   11   13 o   40.790   2.0476   16.204   1.6402   20.119   2.6394   13.740   2.0935   44.660   2.9550   36.920   2.8352 7.739986 4.095152 
1 1 1   -3   11   14 o   44.527   1.8803   19.712   1.6547   21.809   2.5894   18.264   2.1513   46.482   2.7854   42.571   2.5267 3.910244 3.760699 
1 1 1   -3   11   15 o   38.676   1.9759   15.074   1.4912   15.427   2.3985   14.851   1.9039   38.996   3.0753   38.357   2.4818 0.6389160 3.951839 
1 1 1   -3   11   16 o   24.000   4.4477   5.3522   1.9149   3.8708   2.1682   10.606   4.0830   18.449   5.4812   29.550   7.0061 -11.10083 8.895434 
1 1 1   -3   12    1 o   85.092   1.2968   73.885   1.9247   69.507   3.7490   75.452   2.2428   83.334   2.2494   86.850   1.2912 -3.515976 2.593634 
1 1 1   -3   12    2 o  174.048   2.2962  307.919   6.6527  295.465   13.939  311.593   7.5706  171.646   4.0604  176.450   2.1453 -4.803635 4.592314 
1 1 1   -3   12    3 o  151.966   1.6794  231.104   5.1031  233.613   7.3114  228.720   7.1258  152.769   2.3930  151.163   2.3570 1.606186 3.358824 
1 1 1   -3   12    4 o  107.972   1.3352  116.643   2.8832  117.800   4.0848  115.494   4.0701  108.506   1.8823  107.439   1.8942 1.067612 2.670368 
1 1 1   -3   12    5 o  112.220   1.3813  125.929   3.0981  128.275   4.4807  123.780   4.2885  113.220   1.9787  111.220   1.9279 1.999496 2.762656 
1 1 1   -3   12    6 o   97.799   1.3323   95.906   2.6004   91.298   3.7391  100.222   3.6189   95.517   1.9573  100.082   1.8080 -4.564705 2.664516 
1 1 1   -3   12    7 o  112.214   1.7485  124.181   3.6529  121.033   4.3950  131.216   6.5692  109.972   1.9983  114.457   2.8697 -4.485054 3.496912 
1 1 1   -3   12    8 o   39.798   1.9600   16.263   1.5177   18.149   2.0072   13.746   2.3192   42.570   2.3576   37.026   3.1319 5.543304 3.920041 
1 1 1   -3   12    9 o   21.924   3.2713   5.1290   1.4253   7.0855   1.9771   3.0117   2.0567   26.548   3.7237   17.299   5.3795 9.248728 6.542507 
1 1 1   -3   12   10 o   39.712   1.7035   16.015   1.3333   18.662   1.8558   13.190   1.9170   43.158   2.1500   36.266   2.6429 6.892555 3.406991 
1 1 1   -3   12   11 o   80.341   1.3258   64.719   2.1269   64.484   2.9238   64.983   3.0998   80.192   1.8230   80.489   1.9256 -0.2967682 2.651647 
1 1 1   -3   12   12 o   84.994   1.3270   72.487   2.2531   72.015   3.2594   72.918   3.1181   84.723   1.9236   85.265   1.8285 -0.5428391 2.653954 
1 1 1   -3   12   13 o   94.777   1.5480   90.179   2.9323   91.717   4.2398   88.768   4.0598   95.546   2.2187   94.008   2.1593 1.537399 3.095986 
1 1 1   -3   12   14 o   52.325   1.6516   27.430   1.7055   28.208   2.6516   26.882   2.2275   52.932   2.5047   51.718   2.1535 1.214001 3.303189 
1 1 1   -3   12   15 o   25.443   4.3222   6.8595   1.9037   6.7805   2.1471   7.1498   4.1164   25.655   4.1846   25.232   7.5640 0.4233685 8.644330 
1 1 1   -3   13    1 o  133.543   1.7182  179.243   3.9841  177.057   7.9124  179.986   4.6113  132.962   2.9754  134.125   1.7190 -1.163132 3.436325 
1 1 1   -3   13    2 o  126.272   1.7311  161.171   3.6693  156.715   7.6254  162.514   4.1858  125.091   3.0479  127.453   1.6421 -2.361458 3.462137 
1 1 1   -3   13    3 o   71.704   1.4764   49.644   1.6091   54.261   3.9295   48.714   1.7638   73.622   2.6687   69.787   1.2637 3.834694 2.952810 
1 1 1   -3   13    4 o  154.379   1.7583  238.311   5.4256  246.700   7.8423  230.610   7.5142  156.981   2.4979  151.777   2.4754 5.203842 3.516667 
1 1 1   -3   13    5 o  269.200   2.9118  725.866   15.651  742.450   22.900  711.327   21.441  272.065   4.2085  266.336   4.0252 5.728851 5.823566 
1 1 1   -3   13    6 o  127.946   1.5409  163.919   3.9387  162.548   5.6929  165.179   5.4550  127.429   2.2337  128.463   2.1232 -1.033150 3.081801 
1 1 1   -3   13    7 o  160.729   1.8277  258.923   5.8684  253.206   8.4501  264.250   8.1561  159.008   2.6571  162.451   2.5103 -3.443436 3.655429 
1 1 1   -3   13    8 o   69.527   1.3482   48.391   1.8743   48.436   2.6803   48.348   2.6219   69.558   1.9267   69.496   1.8864 0.6112671E-01 2.696388 
1 1 1   -3   13    9 o   96.290   1.3312   92.854   2.5633   93.158   3.6493   92.559   3.6014   96.444   1.8919   96.135   1.8731 0.3088455 2.662304 
1 1 1   -3   13   10 o  113.604   1.4450  129.429   3.2809  126.915   4.6975  131.824   4.5843  112.521   2.0874  114.688   1.9986 -2.166801 2.889915 
1 1 1   -3   13   11 o   12.382   3.3051   0.9677   1.1694   0.0624   1.6475   1.8868   1.6601   10.570   4.4833   14.195   4.8575 -3.624480 6.610209 
1 1 1   -3   13   12 o   44.015   1.6137   19.090   1.4020   21.686   2.2100   17.342   1.8137   46.464   2.3782   41.566   2.1817 4.898056 3.227303 
1 1 1   -3   13   13 o   83.783   1.5295   70.516   2.5624   68.980   3.5811   72.127   3.6681   82.850   2.1612   84.717   2.1649 -1.867821 3.059041 
1 1 1   -3   13   14 o   82.536   2.3622   69.063   3.8988   70.611   5.5301   67.532   5.4976   83.465   3.3128   81.607   3.3684 1.858505 4.724473 
1 1 1   -3   13   15 o   49.875   3.0973   25.648   3.0874   24.359   4.3109   27.004   4.4238   48.570   4.4379   51.180   4.3217 -2.610584 6.194554 
1 1 1   -3   14    1 o  141.046   2.0271  205.102   4.8100  188.263   9.8146  210.424   5.5181  137.073   3.5801  145.020   1.9025 -7.946320 4.054203 
1 1 1   -3   14    2 o  116.945   1.6741  135.579   3.2225  139.193   6.9780  134.599   3.6331  117.896   2.9594  115.994   1.5661 1.902626 3.348211 
1 1 1   -3   14    3 o   29.063   2.7012   6.7597   1.1830   11.327   3.1826   6.0275   1.2743   33.589   4.7375   24.536   2.5967 9.052591 5.402444 
1 1 1   -3   14    4 o  205.767   2.6784  422.659   9.2906  427.769   19.381  421.135   10.586  206.436   4.6941  205.098   2.5808 1.337265 5.356762 
1 1 1   -3   14    5 o   32.568   3.0695   10.318   1.7740   11.357   3.4946   9.9572   2.0590   33.613   5.1983   31.522   3.2659 2.090223 6.139071 
1 1 1   -3   14    6 o   80.855   1.3423   65.437   2.1699   64.665   3.0982   66.181   3.0402   80.386   1.9271   81.324   1.8692 -0.9380341 2.684651 
1 1 1   -3   14    7 o   68.351   1.3942   46.624   1.9024   44.477   2.5955   49.116   2.7966   66.657   1.9469   70.046   1.9963 -3.388824 2.788440 
1 1 1   -3   14    8 o   83.354   1.2958   69.556   2.1600   69.155   3.0311   69.970   3.0788   83.110   1.8236   83.597   1.8414 -0.4878464 2.591591 
1 1 1   -3   14    9 o   50.016   1.4980   25.071   1.4977   24.894   2.1466   25.238   2.0907   49.842   2.1534   50.189   2.0828 -0.3467178 2.995913 
1 1 1   -3   14   10 o   27.428   4.1487   8.2024   1.6694   8.3930   1.8143   7.1493   4.2643   28.874   3.1417   25.982   7.6796 2.891674 8.297353 
1 1 1   -3   14   11 o   24.836   2.3623   6.2255   1.1730   6.1026   1.6322   6.3568   1.6870   24.585   3.3194   25.088   3.3622 -0.5035419 4.724700 
1 1 1   -3   14   12 o   36.303   2.1853   13.338   1.5783   12.746   2.3235   13.845   2.1506   35.535   3.2694   37.071   2.9006 -1.536701 4.370628 
1 1 1   -3   14   13 f   16.532   4.9386   0.2991   1.8004  -0.0875   1.9024   3.6176   5.5738   11.059   4.7579   22.004   8.6557 -10.94535 9.877221 
1 1 1   -3   14   14 o   33.104   5.2244   12.285   3.3118   12.979   4.2395   11.197   5.3047   34.676   6.3495   31.532   8.2983 3.144346 10.44878 
1 1 1   -3   14   15 o   62.820   2.6417   40.307   3.3191   40.443   4.6895   40.171   4.6983   62.930   3.7260   62.711   3.7460 0.2189064 5.283498 
1 1 1   -3   15    1 o  224.499   2.8585  504.870   11.083  506.601   22.269  504.301   12.778  224.592   4.9576  224.406   2.8470 0.1856842 5.716935 
1 1 1   -3   15    2 o   45.804   1.9935   19.675   1.6422   24.084   3.2355   18.146   1.9060   49.029   3.2996   42.579   2.2381 6.449333 3.987062 
1 1 1   -3   15    3 o   60.563   1.6304   34.737   1.4709   39.734   3.7236   33.813   1.6011   62.987   2.9558   58.139   1.3770 4.847622 3.260843 
1 1 1   -3   15    4 o   91.142   1.6175   83.460   2.4424   82.602   5.1938   83.704   2.7675   90.814   2.8596   91.470   1.5128 -0.6552582 3.235096 
1 1 1   -3   15    5 o   89.343   1.6385   81.413   2.4045   77.273   5.1188   82.585   2.7236   87.831   2.9140   90.856   1.4989 -3.024742 3.276922 
1 1 1   -3   15    6 o   87.734   1.5628   76.093   2.2324   78.732   4.9157   75.407   2.5057   88.653   2.7724   86.816   1.4431 1.836411 3.125528 
1 1 1   -3   15    7 o   39.077   2.8016   16.515   1.9429   12.635   3.4595   18.303   2.3482   35.421   4.8835   42.734   2.7475 -7.313065 5.603299 
1 1 1   -3   15    8 o  116.895   1.4639  136.899   3.4222  135.879   4.8550  137.906   4.8247  116.461   2.0844  117.329   2.0561 -0.8680267 2.927819 
1 1 1   -3   15    9 o   26.281   2.6417   6.9968   1.3780   7.4482   1.8777   6.4701   2.0285   27.218   3.4495   25.344   4.0020 1.873608 5.283492 
1 1 1   -3   15   10 o   16.998   3.5168   2.9658   1.2635   2.6689   1.6743   3.3586   1.9256   16.090   4.8240   17.905   5.1187 -1.815018 7.033669 
1 1 1   -3   15   11 o   48.204   1.3843   23.277   1.3333   24.173   1.9399   22.474   1.8355   49.080   1.9762   47.327   1.9391 1.752335 2.768699 
1 1 1   -3   15   12 o   21.417   3.2960   4.7063   1.3704   6.3649   2.1195   3.5147   1.7965   24.620   4.4692   18.213   4.8457 6.406361 6.592051 
1 1 1   -3   15   13 o   82.043   2.6680   67.477   4.3331   61.921   5.6580   75.358   6.7384   78.072   3.6236   86.014   3.9171 -7.941727 5.336064 
1 1 1   -3   15   14 o   26.157   5.2828   7.5633   2.9642   5.5897   4.1295   9.6611   4.2574   22.943   7.6611   29.371   7.2760 -6.428299 10.56558 
1 1 1   -3   15   15 o   33.889   4.4165   13.037   2.8801   16.433   4.0621   9.6041   4.0842   39.175   5.1846   28.603   7.1513 10.57218 8.832966 
1 1 1   -3   16    1 o  136.704   1.9348  186.637   4.4751  188.041   9.2781  186.212   5.1086  136.990   3.3864  136.417   1.8724 0.5727234 3.869582 
1 1 1   -3   16    2 o  103.508   1.5836  105.371   2.8470  111.005   5.7418  103.535   3.2784  105.287   2.7267  101.728   1.6114 3.559418 3.167241 
1 1 1   -3   16    3 o  252.268   3.3353  640.918   14.293  635.992   29.331  642.452   16.368  251.334   5.8351  253.202   3.2322 -1.868073 6.670558 
1 1 1   -3   16    4 o  126.736   1.8636  163.544   3.9673  155.860   8.1936  165.897   4.5343  124.710   3.2851  128.761   1.7608 -4.050957 3.727181 
1 1 1   -3   16    5 o  104.508   1.6985  112.542   2.8975  103.849   6.1752  114.996   3.2811  101.806   3.0328  107.210   1.5302 -5.403427 3.397006 
1 1 1   -3   16    6 o   67.777   1.6059   43.180   1.7658   50.929   4.0273   41.336   1.9647   71.283   2.8249   64.272   1.5284 7.010658 3.211898 
1 1 1   -3   16    7 o   35.760   2.6779   13.160   1.4103   12.410   3.4495   13.311   1.5453   35.067   4.9185   36.453   2.1196 -1.385658 5.355771 
1 1 1   -3   16    8 o  100.885   1.5926   99.419   2.6853  106.757   5.7524   97.374   3.0365  103.144   2.7886   98.626   1.5394 4.517975 3.185242 
1 1 1   -3   16    9 o   66.322   1.5921   40.689   1.6393   49.767   3.9942   38.850   1.7977   70.358   2.8385   62.287   1.4431 8.070824 3.184255 
1 1 1   -3   16   10 o   66.516   1.5598   40.004   1.6138   51.695   3.9678   37.687   1.7666   71.691   2.7673   61.341   1.4400 10.34960 3.119529 
1 1 1   -3   16   11 o   56.251   2.3705   26.214   2.2692   43.870   5.1203   21.899   2.5313   65.842   3.8884   46.661   2.7125 19.18074 4.740998 
1 1 1   -3   16   12 o   82.184   2.7837   70.120   4.4572   77.487   5.8914   60.259   6.8162   87.517   3.3659   76.852   4.4347 10.66534 5.567323 
1 1 1   -3   16   13 o   30.140   5.8283   9.9015   3.5354   9.2806   4.4819   10.924   5.7520   29.027   7.6224   31.253   8.8191 -2.225727 11.65665 
1 1 1   -3   16   14 o   42.250   4.5472   19.344   3.7241   16.584   5.2184   22.209   5.3162   38.668   7.0052   45.832   5.7996 -7.164059 9.094411 
1 1 1   -3   17    1 o  113.156   1.6268  124.816   3.1772  134.870   6.5068  121.669   3.6407  116.040   2.8037  110.273   1.6508 5.767082 3.253583 
1 1 1   -3   17    2 o  148.317   2.0223  223.825   5.1958  213.361   10.259  227.434   6.0257  145.885   3.5162  150.748   1.9986 -4.862595 4.044547 
1 1 1   -3   17    3 o   89.612   1.7227   80.703   2.5111   79.866   5.4757   80.926   2.8258   89.287   3.0663   89.937   1.5710 -0.6505203 3.445355 
1 1 1   -3   17    4 o   64.380   1.8169   44.030   1.9858   36.698   3.8920   46.611   2.3090   60.510   3.2160   68.251   1.6915 -7.740540 3.633714 
1 1 1   -3   17    5 o   63.375   1.6837   39.244   1.7846   42.035   3.8175   38.463   2.0188   64.755   2.9477   61.996   1.6282 2.759304 3.367447 
1 1 1   -3   17    6 f   91.545   1.5991   85.077   2.4679   81.854   5.0830   86.071   2.8229   90.352   2.8129   92.738   1.5220 -2.386208 3.198248 
1 1 1   -3   17    7 o   51.149   2.0051   27.637   1.5501   24.165   3.5994   28.427   1.7176   49.011   3.6720   53.286   1.6116 -4.275269 4.010140 
1 1 1   -3   17    8 o  161.540   2.1523  258.871   5.8653  268.200   12.288  256.119   6.6747  163.212   3.7645  159.869   2.0875 3.342346 4.304607 
1 1 1   -3   17    9 o   90.638   1.5683   79.154   2.2748   88.132   5.2136   77.042   2.5282   93.577   2.7857   87.698   1.4414 5.879189 3.136557 
1 1 1   -3   17   10 o   55.220   1.6499   25.521   1.3721   39.062   3.6353   23.271   1.4817   62.252   2.9198   48.187   1.5374 14.06563 3.299816 
1 1 1   -3   17   11 o   67.879   2.2611   38.238   1.8642   58.001   6.3776   36.392   1.9493   75.509   4.2231   60.249   1.6177 15.25976 4.522297 
1 1 1   -3   17   12 o   60.052   3.3735   38.234   3.8900   42.917   5.0648   31.497   6.0745   64.942   3.8995   55.162   5.5061 9.779808 6.747077 
1 1 1   -3   17   13 f   71.157   2.9415   51.964   4.1174   52.847   5.3887   50.725   6.3824   72.037   3.7402   70.277   4.5409 1.760445 5.882934 
1 1 1   -3   17   14 o   72.690   2.9187   54.459   4.1780   55.603   5.4886   52.883   6.4425   73.778   3.7197   71.602   4.4988 2.175606 5.837400 
1 1 1   -3   18    1 o  117.708   1.7114  140.441   3.4916  135.239   6.9075  142.226   4.0467  116.191   2.9725  119.225   1.6971 -3.033981 3.422836 
1 1 1   -3   18    2 o  193.888   2.4935  375.838   8.4722  379.137   16.675  374.690   9.8364  194.339   4.2901  193.438   2.5425 0.9013977 4.986935 
1 1 1   -3   18    3 o   41.012   2.3194   16.874   1.6697   16.845   3.2695   16.884   1.9421   40.963   3.9908   41.062   2.3648 -0.9914398E-01 4.638865 
1 1 1   -3   18    4 o   99.271   1.6495  100.781   2.7884   94.729   5.6263  102.752   3.2104   97.212   2.8938  101.330   1.5841 -4.117760 3.299055 
1 1 1   -3   18    5 o   96.143   1.6217   92.644   2.6537   92.499   5.4422   92.690   3.0395   96.049   2.8330   96.236   1.5792 -0.1864853 3.243415 
1 1 1   -3   18    6 o  144.090   2.0335  210.941   4.9486  203.486   10.169  213.255   5.6647  142.265   3.5739  145.916   1.9411 -3.651566 4.067016 
1 1 1   -3   18    7 o   41.034   2.2680   15.677   1.4685   18.973   3.4939   14.969   1.6184   43.412   4.0241   38.655   2.0934 4.757057 4.536035 
1 1 1   -3   18    8 o   63.895   1.6699   39.393   1.7275   43.722   3.8952   38.334   1.9274   65.926   2.9542   61.863   1.5578 4.063168 3.339808 
1 1 1   -3   18    9 o   66.284   1.6070   42.487   1.6442   46.698   3.9390   41.599   1.8093   68.119   2.8913   64.449   1.4037 3.670036 3.214011 
1 1 1   -3   18   10 o   15.341   4.3523   1.3713   1.1085   1.3239   4.6840   1.3741   1.1409   18.670   7.7172   12.011   4.0269 6.659028 8.704682 
1 1 1   -3   18   11 o  117.582   2.6361  140.092   6.1966  141.330   8.6601  138.792   8.8702  118.141   3.6652  117.024   3.7899 1.116058 5.272273 
1 1 1   -3   18   12 o  116.337   2.6032  137.007   6.0397  132.085   8.1827  142.897   8.9520  114.094   3.5860  118.579   3.7747 -4.485062 5.206466 
1 1 1   -3   18   13 o   34.892   5.3885   13.719   3.5926   13.867   4.6111   13.491   5.7310   35.523   6.7345   34.261   8.4138 1.262272 10.77705 
1 1 1   -3   18   14 o   28.585   5.6504   9.1023   3.4392   5.9417   4.4844   13.616   5.3593   23.157   7.9789   34.013   8.0028 -10.85555 11.30084 
1 1 1   -3   19    1 o   60.961   1.6041   37.563   1.6715   36.541   3.3844   37.893   1.9223   60.385   2.8024   61.537   1.5619 -1.151875 3.208274 
1 1 1   -3   19    2 o   86.079   1.5696   74.214   2.4022   74.167   4.6123   74.231   2.8140   86.033   2.6805   86.125   1.6337 -0.9202576E-01 3.139130 
1 1 1   -3   19    3 o   80.017   1.5357   63.099   2.1279   66.157   4.3059   62.111   2.4477   81.253   2.6497   78.782   1.5534 2.470634 3.071494 
1 1 1   -3   19    4 o   83.479   1.7050   69.046   2.2628   71.127   5.1379   68.545   2.5205   84.200   3.0510   82.758   1.5228 1.441368 3.409930 
1 1 1   -3   19    5 o   38.168   3.0893   18.638   1.6442   9.4350   3.3772   21.497   1.8823   30.011   5.8350   46.325   2.0317 -16.31444 6.178548 
1 1 1   -3   19    6 o  112.520   1.6732  125.648   3.2188  129.355   6.6068  124.494   3.6859  113.528   2.9098  111.511   1.6527 2.016357 3.346370 
1 1 1   -3   19    7 o  137.310   2.0279  188.953   5.1691  191.067   9.2446  187.992   6.2349  137.735   3.3559  136.885   2.2774 0.8500061 4.055727 
1 1 1   -3   19    8 o   48.094   2.0792   22.768   1.7614   24.404   3.4875   22.208   2.0408   49.152   3.5476   47.036   2.1694 2.116058 4.158368 
1 1 1   -3   19    9 o   16.849   4.6116   1.3977   1.3017   4.0427   4.7553   1.1834   1.3533   21.761   8.1297   11.937   4.3559 9.823702 9.223125 
1 1 1   -3   19   10 o   13.864   4.2458   0.5701   1.4984  -1.2597   4.5932   0.7880   1.5852   16.077   7.1341   11.650   4.6055 4.426707 8.491516 
1 1 1   -3   19   11 o   51.429   3.7563   27.134   3.7869   26.415   4.8676   28.236   6.0276   50.722   4.7983   52.136   5.7807 -1.413456 7.512642 
1 1 1   -3   19   12 o   35.551   5.3100   13.987   3.6248   14.563   4.6129   13.056   5.8607   37.229   6.1954   33.874   8.6255 3.354599 10.61991 
1 1 1   -3   19   13 o   37.439   4.9065   14.787   3.5466   11.647   4.5642   19.573   5.6344   32.175   7.2644   42.703   6.5972 -10.52799 9.813039 
1 1 1   -3   20    1 o   84.365   1.6543   73.202   2.4655   67.206   4.6765   75.510   2.9015   81.872   2.8560   86.858   1.6703 -4.985489 3.308542 
1 1 1   -3   20    2 o   48.455   1.9716   23.097   1.7368   24.611   3.2645   22.500   2.0512   49.516   3.2965   47.395   2.1640 2.120590 3.943274 
1 1 1   -3   20    3 o  119.637   1.7651  142.273   3.7277  146.062   7.2856  140.929   4.3387  120.639   3.0196  118.635   1.8286 2.003708 3.530109 
1 1 1   -3   20    4 o  114.600   1.7109  131.688   3.4379  131.624   6.7447  131.711   3.9960  114.510   2.9450  114.689   1.7421 -0.1786499 3.421707 
1 1 1   -3   20    5 o   80.810   1.6477   66.594   2.3052   63.172   4.5493   67.776   2.6739   79.341   2.8670   82.280   1.6249 -2.938766 3.295397 
1 1 1   -3   20    6 o  159.041   2.1490  253.029   5.8797  256.886   11.912  251.786   6.7607  159.619   3.7314  158.464   2.1332 1.154953 4.298089 
1 1 1   -3   20    7 o   54.580   1.7360   27.180   1.4949   34.593   3.5951   25.630   1.6438   58.589   3.0681   50.571   1.6252 8.017918 3.471954 
1 1 1   -3   20    8 f   66.439   1.5692   42.330   1.7271   47.966   3.7911   40.854   1.9401   69.027   2.7461   63.852   1.5192 5.175156 3.138340 
1 1 1   -3   20    9 o   82.270   1.9599   67.186   2.2482   69.376   6.0126   66.831   2.4240   82.862   3.6281   81.679   1.4839 1.183037 3.919807 
1 1 1   -3   20   10 o   56.353   2.2030   26.095   1.7620   41.314   5.0595   23.994   1.8796   63.807   3.9648   48.899   1.9219 14.90742 4.406041 
1 1 1   -3   20   11 o   15.113   4.8799  -4.4503   3.4369  -8.6025   4.6494   0.5524   5.1033   11.856   5.8072   18.369   7.8440 -6.512560 9.759712 
1 1 1   -3   20   12 o   48.491   3.9882   24.866   3.7338   26.202   4.7870   22.791   5.9665   50.460   4.7433   46.521   6.4127 3.939346 7.976313 
1 1 1   -3   20   13 o   41.669   4.6159   18.987   3.6075   19.902   4.6109   17.545   5.7924   43.683   5.2777   39.655   7.5745 4.027672 9.231885 
1 1 1   -3   21    1 o   46.188   2.1060   21.193   1.6939   21.863   3.3841   20.969   1.9567   46.629   3.6287   45.748   2.1385 0.8809052 4.212008 
1 1 1   -3   21    2 o   36.891   2.7580   12.410   1.7347   16.252   3.7633   11.373   1.9548   40.120   4.6900   33.661   2.9036 6.458405 5.516100 
1 1 1   -3   21    3 o   71.393   1.6443   51.624   2.0334   50.038   4.0324   52.165   2.3546   70.606   2.8556   72.181   1.6311 -1.575661 3.288562 
1 1 1   -3   21    4 o   35.056   2.5111   11.567   1.4866   13.850   3.2134   10.945   1.6768   37.071   4.3340   33.040   2.5376 4.031548 5.022269 
1 1 1   -3   21    5 o  120.938   1.7622  146.348   3.7703  147.826   7.3132  145.813   4.4001  121.245   3.0159  120.630   1.8238 0.6154404 3.524447 
1 1 1   -3   21    6 o   15.572   3.8649   2.2642   1.5480  -0.4477   3.0577   3.1989   1.7950   13.669   5.9577   17.475   4.9252 -3.806001 7.729897 
1 1 1   -3   21    7 o  130.352   1.9070  175.362   4.2171  162.387   8.5137  179.581   4.8545  126.870   3.3553  133.835   1.8136 -6.964264 3.814070 
1 1 1   -3   21    8 o   54.211   2.3337   26.603   1.6156   33.840   5.0256   25.769   1.7061   57.719   4.3536   50.703   1.6825 7.015358 4.667346 
1 1 1   -3   21    9 o  119.256   2.1627  150.307   4.0380  132.716   8.9700  154.778   4.5222  114.310   3.9235  124.201   1.8205 -9.890038 4.325308 
1 1 1   -3   21   10 o   36.538   3.5866   13.967   1.4972   13.885   4.7307   13.976   1.5783   35.788   6.8538   37.288   2.1164 -1.499466 7.173102 
1 1 1   -3   21   11 o   43.978   4.4362   21.360   3.6161   26.343   4.8980   15.389   5.3612   50.571   4.8426   37.384   7.4344 13.18752 8.872462 
1 1 1   -3   21   12 o   31.209   5.7603   11.426   3.6079   12.326   4.5937   9.9782   5.8288   33.153   7.1323   29.264   9.0473 3.889198 11.52062 
1 1 1   -3   22    1 o   50.400   2.1353   24.057   1.8515   28.367   3.8828   22.788   2.1064   53.112   3.6553   47.688   2.2085 5.423920 4.270655 
1 1 1   -3   22    2 o   22.360   3.7783   3.9034   1.5774   9.0995   3.1805   2.2082   1.8166   29.503   5.5930   15.216   5.0813 14.28640 7.556562 
1 1 1   -3   22    3 o   66.621   1.5652   43.093   1.8654   47.640   3.6315   41.463   2.1742   68.898   2.6354   64.344   1.6895 4.553719 3.130429 
1 1 1   -3   22    4 o   73.837   1.5587   53.690   2.0506   56.909   3.9793   52.526   2.3927   75.264   2.6436   72.410   1.6522 2.854103 3.117434 
1 1 1   -3   22    5 o   82.059   1.5942   69.112   2.2491   64.676   4.4668   70.618   2.6032   80.166   2.7860   83.952   1.5504 -3.785835 3.188333 
1 1 1   -3   22    6 o   90.021   1.5425   81.833   2.4400   80.287   4.7478   82.388   2.8444   89.361   2.6565   90.682   1.5683 -1.321205 3.084925 
1 1 1   -3   22    7 o   75.632   2.0780   60.281   2.2500   53.871   5.6136   61.509   2.4559   72.922   3.8490   78.343   1.5674 -5.420570 4.155924 
1 1 1   -3   22    8 o   27.774   4.2541   10.652   1.8835   3.4845   4.6279   12.075   2.0620   20.936   7.9697   34.612   2.9788 -13.67558 8.508198 
1 1 1   -3   22    9 o   58.942   2.4593   37.302   1.9239   32.372   5.2018   38.083   2.0707   56.264   4.6227   61.619   1.6803 -5.355560 4.918571 
1 1 1   -3   22   10 o   22.127   4.2902   5.3064   1.4123   3.6511   4.6141   5.4775   1.4835   20.982   7.9664   23.272   3.1872 -2.289942 8.580334 
1 1 1   -3   22   11 o   59.612   3.3139   37.132   3.8845   42.109   5.3035   31.372   5.7054   64.176   4.1320   55.048   5.1822 9.127529 6.627854 
1 1 1   -3   22   12 o   78.323   2.9683   64.438   4.5356   73.766   6.1115   53.001   6.7672   85.054   3.5927   71.593   4.7262 13.46145 5.936696 
1 1 1   -3   23    1 o  110.770   1.6482  120.248   3.1570  128.919   6.4331  117.498   3.6233  113.243   2.8404  108.297   1.6728 4.946327 3.296366 
1 1 1   -3   23    2 o   36.478   2.3304   12.131   1.5397   16.505   3.0472   10.631   1.7842   40.433   3.7682   32.523   2.7430 7.909767 4.660854 
1 1 1   -3   23    3 o   72.758   1.4660   51.218   1.8617   57.015   3.7730   49.352   2.1404   75.328   2.5043   70.189   1.5247 5.139420 2.931984 
1 1 1   -3   23    4 o   60.882   1.6759   39.351   1.7495   33.055   3.3842   41.647   2.0438   57.294   2.9533   64.470   1.5851 -7.175426 3.351818 
1 1 1   -3   23    5 o   95.123   1.5729   92.277   2.5732   88.044   5.1345   93.697   2.9736   93.543   2.7444   96.703   1.5375 -3.160583 3.145759 
1 1 1   -3   23    6 o   47.028   1.8602   21.770   1.4932   23.186   3.0954   21.340   1.7047   47.931   3.2290   46.126   1.8479 1.805702 3.720337 
1 1 1   -3   23    7 o   36.843   3.8194   16.250   1.5396   11.635   4.7160   16.801   1.6288   32.765   7.3750   40.921   1.9902 -8.155941 7.638783 
1 1 1   -3   23    8 o   26.521   4.3551   7.2874   1.7028   7.3794   4.5885   7.2727   1.8337   26.220   8.0113   26.821   3.4184 -0.6005421 8.710140 
1 1 1   -3   23    9 f   22.136   4.1425   6.1026   1.5379   1.6383   4.5767   6.6708   1.6328   18.600   7.6504   25.672   3.1801 -7.071875 8.284984 
1 1 1   -3   23   10 o   55.074   2.6532   31.971   2.2854   29.202   5.1167   32.661   2.5544   53.196   4.8093   56.953   2.2426 -3.756241 5.306428 
1 1 1   -3   23   11 o   30.960   5.4164   11.241   3.4224   14.126   4.5996   7.6632   5.1225   35.791   6.6741   26.129   8.5326 9.662443 10.83275 
1 1 1   -3   23   12 o   19.962   5.5695   4.5960   3.2977   5.3582   4.2147   3.3929   5.2954   20.796   7.6766   19.127   8.0714 1.668800 11.13899 
1 1 1   -3   24    1 o   30.947   2.9616   10.351   1.5486   8.7657   2.9116   10.977   1.8287   28.864   5.2365   33.029   2.7684 -4.165003 5.923290 
1 1 1   -3   24    2 o   52.096   1.8568   27.906   1.6081   26.155   3.3525   28.429   1.8327   50.933   3.2911   53.259   1.7205 -2.326183 3.713687 
1 1 1   -3   24    3 o   83.253   1.5670   71.352   2.1653   66.372   4.5165   72.838   2.4674   81.228   2.7801   85.277   1.4467 -4.048477 3.134007 
1 1 1   -3   24    4 o   26.497   3.3454   8.2367   1.4515   5.5463   2.8189   9.2075   1.6933   22.761   6.0765   30.234   2.8003 -7.473070 6.690713 
1 1 1   -3   24    5 o  100.623   1.5709  100.935   2.7509  103.165   5.4878  100.187   3.1791  101.258   2.7098   99.987   1.5898 1.270897 3.141734 
1 1 1   -3   24    6 o   68.716   2.0494   46.836   1.9874   48.584   5.2429   46.543   2.1477   69.282   3.7837   68.151   1.5757 1.131660 4.098711 
1 1 1   -3   24    7 o  136.852   2.0744  185.332   4.6123  194.811   10.210  182.902   5.1699  138.695   3.6806  135.009   1.9147 3.685928 4.148829 
1 1 1   -3   24    8 o   37.394   3.6491   15.247   1.8901   13.655   4.6607   15.560   2.0678   35.500   6.8073   39.289   2.6315 -3.789295 7.298244 
1 1 1   -3   24    9 o   19.043   3.8311   4.5545   1.4860  -2.5750   4.6154   5.3790   1.5696   15.047   6.8634   23.039   3.4062 -7.992065 7.662123 
1 1 1   -3   24   10 o   31.338   4.0239   10.757   1.3866   10.189   4.6630   10.812   1.4523   29.926   7.7362   32.749   2.2173 -2.823250 8.047717 
1 1 1   -3   24   11 o   40.109   4.8481   20.403   3.6408   33.223   4.9564   5.3798   5.3656   56.790   4.3638   23.428   8.6588 33.36205 9.696275 
1 1 1   -3   25    1 o   75.675   1.7013   57.770   2.1849   57.206   4.4868   57.946   2.5015   75.324   2.9783   76.026   1.6451 -0.7023087 3.402501 
1 1 1   -3   25    2 o   45.570   1.9063   19.794   1.4844   23.086   3.1358   18.843   1.6852   47.808   3.2795   43.333   1.9445 4.475777 3.812654 
1 1 1   -3   25    3 o   31.103   3.2037   9.1665   1.3795   11.238   3.6994   8.8320   1.4867   32.568   5.8961   29.638   2.5081 2.929827 6.407350 
1 1 1   -3   25    4 o  111.012   1.6654  124.367   3.2095  122.584   6.3685  124.973   3.7159  110.355   2.8855  111.669   1.6638 -1.314362 3.330791 
1 1 1   -3   25    5 o   26.970   4.1852   9.1777   1.4233   5.1815   4.5313   9.6151   1.4991   23.016   8.0118   30.923   2.4239 -7.907251 8.370465 
1 1 1   -3   25    6 o   61.953   2.2277   40.462   1.8102   36.467   5.0187   41.059   1.9408   59.897   4.1894   64.008   1.5160 -4.111023 4.455311 
1 1 1   -3   25    7 o   75.058   2.0723   58.182   2.3647   54.906   5.5524   58.907   2.6136   73.494   3.7775   76.622   1.7055 -3.128441 4.144617 
1 1 1   -3   25    8 o   80.528   2.0355   65.084   2.4736   65.916   5.9716   64.912   2.7178   80.609   3.7040   80.447   1.6892 0.1617966 4.071004 
1 1 1   -3   25    9 o   28.939   4.1266   9.0572   1.4505   8.6144   4.5584   9.1070   1.5300   27.824   7.8507   30.053   2.5455 -2.228508 8.253110 
1 1 1   -3   25   10 o   24.612   4.1751   7.4548   1.3565   4.4169   4.5160   7.7561   1.4222   21.522   7.9459   27.702   2.5669 -6.180477 8.350235 
1 1 1   -3   26    1 o   27.465   2.9321   6.7916   1.4924   10.104   2.8454   5.5348   1.7528   31.533   4.5118   23.397   3.7459 8.136461 5.864132 
1 1 1   -3   26    2 o   50.458   2.0522   25.164   1.5762   26.365   3.7974   24.915   1.7325   51.063   3.7184   49.854   1.7376 1.208893 4.104377 
1 1 1   -3   26    3 o   77.257   1.5276   58.465   2.0652   63.003   4.1376   56.959   2.3834   79.129   2.6145   75.386   1.5808 3.743492 3.055219 
1 1 1   -3   26    4 o   68.876   1.5698   47.424   1.7688   48.109   3.8479   47.240   1.9917   69.092   2.7846   68.659   1.4504 0.4333115 3.139688 
1 1 1   -3   26    5 o   66.631   2.0251   43.267   1.8751   46.890   5.0915   42.699   2.0169   67.997   3.7440   65.266   1.5451 2.731277 4.050258 
1 1 1   -3   26    6 o   74.785   1.9516   55.469   2.1328   57.839   5.3976   55.031   2.3217   75.493   3.5749   74.077   1.5671 1.416275 3.903255 
1 1 1   -3   26    7 o   37.150   3.8383   15.977   1.9148   12.302   4.7179   16.702   2.0951   33.574   7.2329   40.726   2.5722 -7.152435 7.676668 
1 1 1   -3   26    8 o   57.012   2.3477   32.161   1.9880   34.129   4.9462   31.782   2.1710   57.775   4.2806   56.248   1.9299 1.527840 4.695495 
1 1 1   -3   26    9 o   19.608   4.0816   4.2909   1.3299   1.6230   4.3908   4.5604   1.3954   18.054   7.4677   21.162   3.2969 -3.107655 8.163137 
1 1 1   -3   26   10 o   29.455   5.3475   10.485   3.1751   11.293   4.3134   9.5290   4.6910   30.982   7.1082   27.929   7.9911 3.053005 10.69501 
1 1 1   -3   27    1 o   96.278   1.5732   92.119   2.6357   95.237   5.2732   91.081   3.0431   97.239   2.7115   95.317   1.5963 1.922272 3.146462 
1 1 1   -3   27    2 o   78.271   1.5987   63.195   2.1960   58.111   4.2079   65.098   2.5743   75.957   2.7699   80.586   1.5972 -4.629555 3.197444 
1 1 1   -3   27    3 o   57.821   1.8945   32.911   1.7321   34.929   3.9853   32.442   1.9232   58.765   3.3908   56.876   1.6907 1.888596 3.788982 
1 1 1   -3   27    4 o   40.309   3.1685   15.806   1.5925   17.717   4.9214   15.583   1.6831   41.248   5.9655   39.371   2.1375 1.877449 6.336919 
1 1 1   -3   27    5 o   76.100   1.8887   56.415   2.0567   61.334   5.3950   55.579   2.2247   77.750   3.4694   74.451   1.4941 3.299446 3.777473 
1 1 1   -3   27    6 o  108.223   1.9600  116.528   3.4975  120.884   7.5626  115.342   3.9447  109.243   3.4614  107.202   1.8398 2.041458 3.919950 
1 1 1   -3   27    7 o   79.897   1.9314   61.459   2.3944   69.219   5.7238   59.813   2.6362   82.593   3.4651   77.201   1.7073 5.391518 3.862867 
1 1 1   -3   27    8 o   21.475   4.6670   3.6070   1.6623   7.8255   4.4775   2.9326   1.7902   26.299   7.8897   16.650   4.9875 9.649006 9.333957 
1 1 1   -3   27    9 o   42.187   2.8654   18.156   2.0377   18.669   4.2444   18.002   2.3229   42.239   5.0243   42.136   2.7565 0.1033134 5.730785 
1 1 1   -3   28    1 o  112.964   1.7290  128.967   3.3303  127.573   6.7889  129.409   3.8217  112.355   3.0212  113.572   1.6825 -1.216393 3.458095 
1 1 1   -3   28    2 o  125.717   1.9180  162.526   4.0094  153.715   8.3691  165.150   4.5677  123.159   3.3977  128.275   1.7804 -5.115829 3.835903 
1 1 1   -3   28    3 o   29.043   3.9202   7.6590   1.5276   10.813   4.4397   7.2354   1.6269   31.337   7.2265   26.749   3.0410 4.587914 7.840313 
1 1 1   -3   28    4 o   76.856   2.2297   56.357   2.2682   64.316   6.5987   55.291   2.4154   79.460   4.1523   74.252   1.6265 5.207932 4.459466 
1 1 1   -3   28    5 o   23.951   4.9300   3.9357   1.5225   10.136   5.6249   3.4455   1.5816   29.924   8.8123   17.978   4.4231 11.94584 9.860018 
1 1 1   -3   28    6 o   92.875   2.0227   83.291   2.9388   93.537   6.9443   81.056   3.2436   95.908   3.6203   89.843   1.8052 6.065208 4.045375 
1 1 1   -3   28    7 o   14.448   3.9892   1.5122   1.6829  -3.7722   4.0986   2.5838   1.8457   13.033   6.1198   15.864   5.1189 -2.831362 7.978377 
1 1 1   -3   28    8 o   68.687   2.0529   49.177   2.1684   45.737   4.9928   49.976   2.4073   66.853   3.7342   70.522   1.7067 -3.668945 4.105751 
1 1 1   -3   29    1 o   64.267   1.6690   43.008   1.8775   38.475   3.5837   44.723   2.2041   61.755   2.9016   66.780   1.6503 -5.024372 3.338038 
1 1 1   -3   29    2 o   78.010   1.8722   60.932   2.3542   62.011   5.2255   60.658   2.6369   78.262   3.3385   77.758   1.6956 0.5032730 3.744380 
1 1 1   -3   29    3 o   65.124   1.9717   41.932   1.9492   44.313   4.7176   41.441   2.1405   65.994   3.5742   64.253   1.6657 1.741051 3.943308 
1 1 1   -3   29    4 o   75.525   1.9761   60.303   2.1124   53.759   5.3366   61.519   2.3003   72.720   3.6693   78.330   1.4683 -5.610077 3.952145 
1 1 1   -3   29    5 o   63.357   2.1040   41.138   2.0703   40.059   4.7634   41.389   2.2987   62.550   3.8077   64.165   1.7913 -1.615589 4.208019 
1 1 1   -3   29    6 o   32.426   3.9230   12.747   1.7791   9.0169   4.2101   13.558   1.9630   28.249   7.3736   36.602   2.6815 -8.352400 7.846024 
1 1 1   -3   29    7 o   17.474   4.6671   2.6079   2.1508   2.5501   3.7046   2.6373   2.6415   18.104   7.0724   16.845   6.0916 1.259438 9.334134 
1 1 1   -3   30    1 o   60.715   1.6555   38.608   1.7246   34.186   3.3816   40.162   2.0049   58.157   2.9073   63.272   1.5843 -5.115772 3.310990 
1 1 1   -3   30    2 o   86.762   1.8272   75.579   2.5138   76.670   5.6959   75.315   2.8014   86.901   3.2772   86.624   1.6170 0.2772980 3.654423 
1 1 1   -3   30    3 o   40.103   3.2518   15.854   1.6906   17.763   4.9780   15.605   1.7974   40.877   6.0890   39.328   2.2851 1.548344 6.503666 
1 1 1   -3   30    4 o   89.536   1.8913   80.737   2.7455   81.827   6.0344   80.452   3.0830   89.602   3.3673   89.470   1.7229 0.1313705 3.782524 
1 1 1   -3   30    5 o   50.681   2.3913   25.715   1.8714   26.819   4.4102   25.472   2.0667   51.056   4.3189   50.306   2.0541 0.7500153 4.782509 
1 1 1   -3   30    6 o   54.928   2.3053   32.339   2.0684   28.573   4.3230   33.457   2.3555   52.322   4.1312   57.534   2.0471 -5.212616 4.610558 
1 1 1   -3   31    1 o   66.578   2.2350   46.517   2.2642   42.785   5.2648   47.364   2.5080   64.525   4.0796   68.632   1.8271 -4.106445 4.470077 
1 1 1   -3   31    2 o   32.375   3.9323   10.484   1.6581   12.185   4.7220   10.245   1.7709   32.940   7.3554   31.810   2.7836 1.130110 7.864515 
1 1 1   -3   31    3 o  171.165   2.6380  300.947   7.1691  296.146   16.046  302.145   8.0134  169.213   4.7414  173.118   2.3144 -3.904236 5.276089 
1 1 1   -3   31    4 o   37.854   3.4822   14.208   1.9894   16.346   4.9058   13.787   2.1763   38.900   6.3057   36.808   2.9563 2.091717 6.964352 
1 1 1   -3   32    1 o   13.579   4.0765   0.5340   1.6471   1.6627   3.4490   0.2005   1.8746   16.040   6.6256   11.119   4.7512 4.921154 8.153049 
1 1 1   -2    0    1 o   25.167   1.8825   6.6216   0.9062   6.1927   1.4127   6.9215   1.1814   24.338   2.9758   25.996   2.3066 -0.000000 0.000000 
1 1 1   -2    0    2 o   39.385   1.4456   15.638   1.1269   15.685   1.6773   15.599   1.5215   39.424   2.1405   39.346   1.9435 -0.000000 0.000000 
1 1 1   -2    0    3 o  175.526   2.6017  308.815   9.1239  306.789   12.942  310.818   12.865  174.951   3.7024  176.102   3.6562 -0.000000 0.000000 
1 1 1   -2    0    4 f   97.457   1.6082   95.108   3.1287   93.121   4.3290   97.282   4.5270   96.393   2.2482   98.522   2.3002 -0.000000 0.000000 
1 1 1   -2    0    5 o   75.608   1.4205   57.458   2.1393   60.371   2.9765   54.345   3.0770   77.608   1.9203   73.608   2.0939 -0.000000 0.000000 
1 1 1   -2    0    6 o   68.712   1.4529   47.304   1.9827   54.006   2.8672   41.163   2.7447   73.393   1.9564   64.032   2.1485 -0.000000 0.000000 
1 1 1   -2    0    7 o  154.045   2.3312  237.839   7.1745  236.352   10.096  239.356   10.198  153.559   3.2906  154.532   3.3029 -0.000000 0.000000 
1 1 1   -2    0    8 o   32.176   2.2154   10.554   1.3921   9.8247   1.8468   11.513   2.1184   30.891   3.0432   33.461   3.2204 -0.000000 0.000000 
1 1 1   -2    0    9 o   32.714   3.8969   12.251   2.1134   14.082   2.7101   9.4092   3.3761   36.948   3.7367   28.481   6.8396 -0.000000 0.000000 
1 1 1   -2    0   10 o  194.844   3.1344  381.878   12.158  368.121   17.753  394.030   16.685  191.494   4.6415  198.195   4.2135 -0.000000 0.000000 
1 1 1   -2    0   11 o   41.200   3.1661   17.864   2.4820   18.809   3.2214   16.483   3.8935   42.817   3.8193   39.583   5.0507 0.000000 0.000000 
1 1 1   -2    0   12 o   77.929   1.9162   60.986   2.9745   65.581   4.2733   56.668   4.1429   80.792   2.6509   75.066   2.7677 -0.000000 0.000000 
1 1 1   -2    0   13 o   94.638   2.0076   89.443   3.7734   96.523   5.6940   83.899   5.0388   97.947   2.9123   91.329   2.7642 -0.000000 0.000000 
1 1 1   -2    0   14 o  108.752   1.9707  118.778   4.2780  113.845   5.9679  123.992   6.1358  106.422   2.8082  111.081   2.7657 -0.000000 0.000000 
1 1 1   -2    0   15 o   34.674   3.1467   11.515   2.0818   9.9635   2.5096   14.939   3.7278   31.197   4.0084   38.152   4.8517 -0.000000 0.000000 
1 1 1   -2    0   16 o   52.297   2.7990   28.243   2.8701   26.457   4.2471   29.745   3.8938   50.636   4.2515   53.958   3.6418 -0.000000 0.000000 
1 1 1   -2    0   17 o   20.280   6.2401   6.1200   2.8467   3.7082   3.9512   8.7231   4.1050   15.521   8.6600   25.040   8.9867 -0.000000 0.000000 
1 1 1   -2    1    1 o  114.206   1.2260  130.575   2.7992  126.409   3.9608  134.734   3.9567  112.384   1.7622  116.029   1.7051 -3.645004 2.452023 
1 1 1   -2    1    2 o   29.702   1.1472   9.3484   0.6288   10.464   0.7833   7.3266   1.0547   32.344   1.2109   27.059   1.9488 5.284580 2.294374 
1 1 1   -2    1    3 o  263.853   2.7361  697.729   14.438  694.115   20.492  701.292   20.346  263.171   3.8932  264.535   3.8456 -1.364014 5.472273 
1 1 1   -2    1    4 f   57.587   0.9684   33.184   1.1144   33.372   1.5466   32.982   1.6071   57.757   1.3389   57.417   1.3995 0.3396606 1.936833 
1 1 1   -2    1    5 o  115.061   1.2596  132.504   2.8987  133.023   4.1064  131.989   4.0924  115.285   1.7810  114.836   1.7818 0.4490967 2.519293 
1 1 1   -2    1    6 o   48.584   1.1210   23.629   1.0880   23.385   1.5716   23.853   1.5077   48.342   1.6255   48.825   1.5440 -0.4827881 2.241939 
1 1 1   -2    1    7 o   26.198   1.8727   6.8657   0.9767   6.0095   1.3551   7.7917   1.4091   24.498   2.7658   27.898   2.5255 -3.400173 3.745349 
1 1 1   -2    1    8 o   95.611   1.1758   91.451   2.2483   91.622   3.1968   91.284   3.1627   95.699   1.6702   95.522   1.6555 0.1765137 2.351657 
1 1 1   -2    1    9 o   66.424   1.2395   44.068   1.6452   46.431   2.3833   41.917   2.2740   68.122   1.7493   64.726   1.7566 3.396072 2.479083 
1 1 1   -2    1   10 o  102.224   1.3765  104.404   2.8106  107.814   4.1030  101.388   3.8579  103.793   1.9765  100.655   1.9164 3.138069 2.753028 
1 1 1   -2    1   11 o   51.455   1.8116   26.695   1.8407   27.666   2.4434   25.422   2.7990   52.552   2.3248   50.357   2.7791 2.195259 3.623260 
1 1 1   -2    1   12 o   22.897   4.0659   5.4938   1.8902   7.0540   2.7148   4.0258   2.6334   25.924   5.4127   19.869   6.0688 6.054924 8.131844 
1 1 1   -2    1   13 o   86.163   1.4512   74.439   2.4997   72.348   3.4774   76.674   3.5959   84.913   2.0477   87.413   2.0568 -2.500237 2.902309 
1 1 1   -2    1   14 o   22.499   3.3895   5.3653   1.4827   6.3500   2.1034   4.3929   2.0903   24.644   4.4287   20.355   5.1324 4.288692 6.778985 
1 1 1   -2    1   15 o   61.070   1.4358   37.433   1.7421   37.123   2.3288   37.826   2.6250   60.799   1.9152   61.341   2.1397 -0.5415192 2.871620 
1 1 1   -2    1   16 o   15.247   3.9514   1.9474   1.5727   1.5914   2.1026   2.3996   2.3697   14.282   5.3907   16.212   5.7788 -1.930390 7.902800 
1 1 1   -2    1   17 o   43.958   2.2520   19.651   1.9697   20.510   2.9627   18.970   2.6369   44.779   3.3081   43.137   3.0564 1.642391 4.503930 
1 1 1   -2    2    1 o   90.656   1.0596   81.709   1.9140   76.390   2.5748   88.277   2.8614   87.380   1.4734   93.932   1.5231 -6.551537 2.119128 
1 1 1   -2    2    2 o  270.589   2.8051  733.936   15.180  736.166   21.475  731.708   21.462  271.000   3.9622  270.177   3.9718 0.8234253 5.610182 
1 1 1   -2    2    3 o  306.084   3.1641  939.773   19.367  958.351   27.424  921.288   27.355  309.110   4.4360  303.058   4.5132 6.052032 6.328237 
1 1 1   -2    2    4 o   55.172   0.9520   30.437   1.0502   29.750   1.4655   31.162   1.5058   54.532   1.3437   55.811   1.3490 -1.278389 1.904024 
1 1 1   -2    2    5 o   59.296   0.9842   35.201   1.1652   35.571   1.6061   34.790   1.6930   59.626   1.3468   58.966   1.4356 0.6605415 1.968424 
1 1 1   -2    2    6 o   12.594   2.9800   1.4626   0.9127   2.0037   1.2430   0.8293   1.3447   14.029   4.1459   11.158   4.2818 2.871133 5.960095 
1 1 1   -2    2    7 o  166.270   1.7661  276.712   5.8726  280.505   8.3684  273.031   8.2432  167.392   2.4996  165.147   2.4957 2.244858 3.532231 
1 1 1   -2    2    8 o  174.662   1.8594  305.378   6.4952  308.330   9.2262  302.477   9.1455  175.499   2.6286  173.825   2.6307 1.673859 3.718854 
1 1 1   -2    2    9 o   83.852   1.2522   70.336   2.0998   69.230   2.9452   71.481   2.9945   83.181   1.7703   84.523   1.7714 -1.341476 2.504409 
1 1 1   -2    2   10 o  225.298   2.4666  508.558   11.110  518.702   15.981  499.069   15.456  227.467   3.5128  223.129   3.4636 4.338486 4.933139 
1 1 1   -2    2   11 o   74.927   1.4126   56.395   2.1029   54.501   3.1300   57.954   2.8392   73.770   2.1215   76.084   1.8658 -2.314201 2.825222 
1 1 1   -2    2   12 o   76.348   1.3493   58.382   2.0598   58.223   2.9447   58.535   2.8823   76.245   1.9311   76.452   1.8850 -0.2065430 2.698569 
1 1 1   -2    2   13 o   26.569   3.2800   7.3889   1.6458   10.959   2.4218   4.3255   2.2434   32.926   3.6776   20.213   5.4321 12.71375 6.559917 
1 1 1   -2    2   14 o   79.150   1.3777   62.845   2.1800   63.247   3.0477   62.423   3.1196   79.413   1.9189   78.887   1.9773 0.5260239 2.755310 
1 1 1   -2    2   15 o   37.573   1.9950   14.231   1.4982   14.789   2.1648   13.717   2.0757   38.280   2.8276   36.867   2.8150 1.412437 3.989949 
1 1 1   -2    2   16 o   46.080   1.8285   21.659   1.6634   18.156   2.3955   24.922   2.3116   42.403   2.8246   49.757   2.3228 -7.354042 3.657048 
1 1 1   -2    2   17 o   19.506   4.0850   3.9314   1.8219   1.9484   2.4801   6.2561   2.6853   15.309   5.8323   23.704   5.7213 -8.394803 8.170030 
1 1 1   -2    3    1 o  132.409   1.4705  174.857   3.8794  169.018   5.2282  182.010   5.7868  129.961   2.0115  134.857   2.1455 -4.895660 2.940952 
1 1 1   -2    3    2 o  247.895   2.5819  615.667   12.800  626.359   18.148  605.084   18.055  250.040   3.6291  245.751   3.6735 4.288544 5.163826 
1 1 1   -2    3    3 o  162.020   2.1508  268.042   6.5029  277.910   7.9657  248.325   11.260  166.626   2.3903  157.414   3.5764 9.212387 4.301656 
1 1 1   -2    3    4 o   97.096   1.1311   94.382   2.1952   97.505   3.0937   91.215   3.1155   98.715   1.5670   95.476   1.6316 3.239487 2.262177 
1 1 1   -2    3    5 o   70.837   0.9821   50.212   1.3900   50.316   1.9233   50.097   2.0110   70.915   1.3561   70.759   1.4210 0.1562805 1.964242 
1 1 1   -2    3    6 o   44.653   1.2144   19.869   1.0716   20.482   1.6594   19.431   1.4034   45.239   1.8340   44.067   1.5924 1.171932 2.428831 
1 1 1   -2    3    7 f  102.772   1.1961  105.676   2.4575  105.577   3.5235  105.769   3.4294  102.725   1.7150  102.820   1.6677 -0.9472656E-01 2.392135 
1 1 1   -2    3    8 o  249.193   2.6461  622.297   13.187  633.169   18.747  611.649   18.553  251.348   3.7293  247.036   3.7551 4.311981 5.292284 
1 1 1   -2    3    9 o  123.549   1.4703  152.678   3.6318  157.930   5.2014  147.682   5.0734  125.621   2.0703  121.477   2.0882 4.144707 2.940506 
1 1 1   -2    3   10 o  111.602   1.4412  124.948   3.1971  121.890   4.7618  127.458   4.3139  110.350   2.1576  112.854   1.9113 -2.503906 2.882415 
1 1 1   -2    3   11 o   41.102   1.9289   16.961   1.5313   16.847   2.5117   17.028   1.9319   40.978   3.0646   41.225   2.3431 -0.2468719 3.857717 
1 1 1   -2    3   12 o   67.375   1.4779   45.585   1.9860   43.626   2.8777   47.366   2.7444   65.985   2.1806   68.766   1.9955 -2.781013 2.955812 
1 1 1   -2    3   13 o  179.328   2.0596  323.690   7.3869  323.250   10.478  324.125   10.416  179.202   2.9234  179.453   2.9021 -0.2508087 4.119299 
1 1 1   -2    3   14 o   91.208   1.3692   83.167   2.4909   86.988   3.6881   79.962   3.3777   93.122   1.9802   89.295   1.8913 3.827705 2.738322 
1 1 1   -2    3   15 o   86.030   1.3770   74.334   2.3691   74.656   3.3664   74.017   3.3348   86.214   1.9524   85.846   1.9423 0.3678360 2.753951 
1 1 1   -2    3   16 o   39.915   2.1441   16.203   1.6975   13.840   2.4019   18.561   2.3993   36.958   3.2494   42.872   2.7982 -5.913551 4.288221 
1 1 1   -2    3   17 f   38.403   2.8070   14.693   2.0246   17.385   3.6527   13.499   2.4325   40.609   4.4974   36.197   3.3601 4.412540 5.613942 
1 1 1   -2    4    1 o   60.553   0.8329   36.719   1.0074   38.617   1.4175   34.783   1.4319   62.136   1.1407   58.970   1.2141 3.165859 1.665888 
1 1 1   -2    4    2 o   80.767   0.9577   65.236   1.5464   62.811   2.1700   67.737   2.2042   79.243   1.3692   82.292   1.3393 -3.049461 1.915319 
1 1 1   -2    4    3 o  134.772   1.4476  181.786   3.9004  188.398   5.5414  175.293   5.4909  137.203   2.0194  132.342   2.0745 4.861099 2.895114 
1 1 1   -2    4    4 o  121.751   1.3228  148.354   3.2205  151.822   4.5732  144.942   4.5360  123.163   1.8566  120.339   1.8847 2.824310 2.645548 
1 1 1   -2    4    5 o   42.398   1.1932   18.142   0.9956   18.938   1.3136   17.068   1.5262   43.503   1.5098   41.293   1.8480 2.209770 2.386316 
1 1 1   -2    4    6 o   53.604   1.0595   28.847   1.1304   27.573   1.6597   29.949   1.5439   52.494   1.5808   54.713   1.4109 -2.218395 2.118908 
1 1 1   -2    4    7 o  167.161   1.7737  279.701   5.9279  289.796   8.4351  269.849   8.3325  170.143   2.4788  164.179   2.5376 5.963913 3.547412 
1 1 1   -2    4    8 o  114.794   1.3954  131.666   3.1998  135.721   4.6643  128.061   4.3980  116.460   2.0025  113.128   1.9438 3.332001 2.790780 
1 1 1   -2    4    9 o  114.210   1.4158  130.528   3.2337  132.471   4.5939  128.620   4.5527  115.053   1.9964  113.367   2.0079 1.685318 2.831506 
1 1 1   -2    4   10 o   40.997   1.7477   17.000   1.4036   15.928   2.1810   17.757   1.8338   39.877   2.7347   42.117   2.1770 -2.240479 3.495403 
1 1 1   -2    4   11 o   52.283   1.6568   27.091   1.6601   28.428   2.8098   26.374   2.0577   53.249   2.6383   51.318   2.0049 1.931206 3.313656 
1 1 1   -2    4   12 o   99.076   1.3871   97.999   2.7432  103.578   4.0366   93.212   3.7395  101.685   1.9849   96.466   1.9382 5.218353 2.774244 
1 1 1   -2    4   13 o   94.024   1.3920   88.606   2.6150   89.800   3.7943   87.526   3.6090   94.622   2.0050   93.426   1.9315 1.195549 2.783990 
1 1 1   -2    4   14 o   14.993   3.8207   1.9397   1.4572   2.0021   2.2247   1.8929   1.9285   15.352   5.5865   14.634   5.2135 0.7176180 7.641311 
1 1 1   -2    4   15 o   67.390   1.6226   45.776   2.1799   44.528   3.1889   46.871   2.9867   66.508   2.3974   68.273   2.1873 -1.765381 3.245279 
1 1 1   -2    4   16 o   54.661   1.7584   30.077   1.9178   27.304   2.6577   33.090   2.7701   52.024   2.5543   57.298   2.4172 -5.274319 3.516746 
1 1 1   -2    4   17 o   40.294   2.3370   16.969   1.8699   15.680   2.7396   18.094   2.5585   38.743   3.5356   41.845   3.0571 -3.101688 4.673995 
1 1 1   -2    5    1 o   95.132   1.0675   90.530   2.0309   91.173   2.8732   89.888   2.8712   95.469   1.5048   94.794   1.5144 0.6757507 2.134910 
1 1 1   -2    5    2 o   71.058   0.9171   50.495   1.3032   49.312   1.8293   51.715   1.8569   70.213   1.3027   71.903   1.2913 -1.690475 1.834221 
1 1 1   -2    5    3 o   93.580   1.0703   87.617   2.0031   87.488   2.8174   87.750   2.8486   93.511   1.5064   93.650   1.5209 -0.1392899 2.140656 
1 1 1   -2    5    4 o   76.227   1.0158   58.237   1.5460   60.838   2.1583   55.497   2.2155   77.979   1.3839   74.475   1.4874 3.504181 2.031646 
1 1 1   -2    5    5 o  202.430   2.1294  410.777   8.6207  413.264   12.251  408.336   12.133  203.036   3.0169  201.823   3.0059 1.212463 4.258752 
1 1 1   -2    5    6 o   31.278   1.6230   10.205   0.9733   12.467   1.3127   7.4434   1.4506   35.295   1.8596   27.261   2.6605 8.033291 3.245941 
1 1 1   -2    5    7 o  135.982   1.5173  185.050   4.1256  185.435   5.9005  184.682   5.7706  136.119   2.1674  135.844   2.1240 0.2742157 3.034623 
1 1 1   -2    5    8 o  116.271   1.3909  135.190   3.2330  140.802   4.6346  129.870   4.5123  118.620   1.9535  113.922   1.9804 4.698853 2.781805 
1 1 1   -2    5    9 o  152.724   1.6964  233.509   5.1814  234.992   7.3471  232.040   7.3083  153.207   2.3978  152.241   2.4002 0.9654236 3.392707 
1 1 1   -2    5   10 o  173.411   1.9172  301.057   6.6472  310.191   9.5413  292.443   9.2659  175.965   2.7111  170.857   2.7116 5.108261 3.834465 
1 1 1   -2    5   11 o  181.961   2.0228  331.720   7.3563  345.951   10.635  318.666   10.186  185.697   2.8636  178.225   2.8576 7.471985 4.045501 
1 1 1   -2    5   12 o   95.353   1.3277   90.703   2.5217   95.132   3.7721   87.125   3.3907   97.443   1.9356   93.263   1.8178 4.180603 2.655362 
1 1 1   -2    5   13 o   33.877   2.4724   11.492   1.6683   12.953   2.4824   10.288   2.2529   35.829   3.4642   31.925   3.5284 3.903717 4.944736 
1 1 1   -2    5   14 o   34.419   2.2093   11.980   1.5040   11.717   2.2903   12.179   1.9944   34.064   3.3618   34.775   2.8676 -0.7111053 4.418640 
1 1 1   -2    5   15 o   26.863   2.9931   7.3753   1.6059   7.2513   2.3202   7.4894   2.2249   26.629   4.3566   27.096   4.1055 -0.4671898 5.986249 
1 1 1   -2    5   16 o   50.168   1.8219   25.431   1.8277   25.872   2.5751   24.984   2.5944   50.613   2.5440   49.724   2.6088 0.8886681 3.643830 
1 1 1   -2    6    1 o   55.041   0.8560   30.328   0.9415   31.075   1.3145   29.540   1.3491   55.738   1.1792   54.343   1.2413 1.395039 1.712079 
1 1 1   -2    6    2 o   81.180   0.9701   65.917   1.5748   64.099   2.2130   67.782   2.2415   80.046   1.3824   82.314   1.3615 -2.267975 1.940295 
1 1 1   -2    6    3 o  101.513   1.1543  103.091   2.3431  101.935   3.2746  104.304   3.3541  100.930   1.6222  102.095   1.6427 -1.165283 2.308653 
1 1 1   -2    6    4 o   58.817   1.0068   34.719   1.1786   35.859   1.6064   33.391   1.7347   59.867   1.3416   57.767   1.5015 2.100327 2.013537 
1 1 1   -2    6    5 o   89.158   1.0925   79.594   1.9468   81.846   2.7304   77.266   2.7765   90.442   1.5095   87.873   1.5799 2.568962 2.185071 
1 1 1   -2    6    6 o   98.572   1.1722   97.200   2.3107   95.757   3.2447   98.686   3.2914   97.830   1.6583   99.314   1.6571 -1.484612 2.344331 
1 1 1   -2    6    7 o  242.422   2.5840  588.752   12.522  595.593   18.044  582.398   17.391  243.773   3.7011  241.071   3.6070 2.701797 5.168021 
1 1 1   -2    6    8 o   50.871   1.4347   25.708   1.4540   28.950   2.1585   23.015   1.9673   53.787   2.0066   47.956   2.0511 5.830341 2.869380 
1 1 1   -2    6    9 o   57.440   1.3932   33.289   1.5873   29.976   2.3188   36.210   2.1776   54.725   2.1185   60.154   1.8100 -5.428730 2.786444 
1 1 1   -2    6   10 o   62.240   1.4002   38.871   1.7321   37.907   2.5811   39.660   2.3362   61.532   2.0973   62.947   1.8557 -1.414787 2.800428 
1 1 1   -2    6   11 o   51.534   1.5177   26.397   1.5156   27.448   2.4935   25.781   1.9086   52.329   2.3825   50.738   1.8808 1.590961 3.035402 
1 1 1   -2    6   12 o   53.711   1.5999   28.870   1.6901   29.312   2.6511   28.567   2.1937   54.043   2.4528   53.380   2.0548 0.6627350 3.199761 
1 1 1   -2    6   13 o   49.043   1.5209   23.660   1.4424   26.004   2.4121   22.356   1.7996   50.876   2.3706   47.210   1.9060 3.665066 3.041799 
1 1 1   -2    6   14 o   79.676   1.3671   63.498   2.1646   65.539   3.2727   61.911   2.8862   80.797   2.0252   78.556   1.8370 2.241020 2.734268 
1 1 1   -2    6   15 o   31.494   2.4448   10.028   1.5319   11.543   2.2342   8.6836   2.1045   33.750   3.3099   29.238   3.5990 4.512381 4.889561 
1 1 1   -2    6   16 o   47.918   1.9020   23.367   1.8125   24.886   2.4911   21.658   2.6420   49.619   2.5102   46.217   2.8582 3.402111 3.804024 
1 1 1   -2    7    1 o   89.840   1.0517   80.832   1.8878   83.629   2.6441   77.924   2.6962   91.427   1.4460   88.252   1.5276 3.175598 2.103408 
1 1 1   -2    7    2 o   74.227   0.9451   55.143   1.4024   56.127   1.9656   54.123   2.0014   74.902   1.3121   73.552   1.3606 1.350349 1.890185 
1 1 1   -2    7    3 o  118.544   1.2934  140.691   3.0655  143.227   4.3100  138.094   4.3611  119.627   1.8015  117.461   1.8564 2.166183 2.586773 
1 1 1   -2    7    4 o  107.455   1.2100  115.546   2.6001  113.001   3.6555  118.153   3.6991  106.257   1.7201  108.653   1.7022 -2.396385 2.420002 
1 1 1   -2    7    5 o  257.746   2.7239  666.725   14.041  672.085   19.897  661.408   19.817  258.779   3.8445  256.712   3.8599 2.067444 5.447815 
1 1 1   -2    7    6 o  126.795   1.4301  160.920   3.6256  164.428   5.1155  157.380   5.1394  128.185   1.9954  125.405   2.0491 2.779770 2.860137 
1 1 1   -2    7    7 o  179.594   2.4584  321.400   8.2104  327.862   14.675  318.456   9.9058  180.841   4.0574  178.348   2.7771 2.493256 4.916803 
1 1 1   -2    7    8 f  242.355   2.5962  588.580   12.582  596.361   17.989  581.127   17.605  243.921   3.6874  240.790   3.6556 3.130844 5.192322 
1 1 1   -2    7    9 o  178.049   1.9502  317.531   6.9435  311.771   9.8298  323.268   9.8095  176.434   2.7857  179.663   2.7300 -3.229263 3.900349 
1 1 1   -2    7   10 o   47.351   1.6356   22.519   1.5374   21.909   2.3030   23.009   2.0648   46.766   2.4622   47.936   2.1537 -1.169327 3.271256 
1 1 1   -2    7   11 o   45.800   1.5806   20.983   1.4162   21.215   2.2561   20.832   1.8194   45.999   2.4523   45.602   1.9948 0.3967743 3.161227 
1 1 1   -2    7   12 o  100.790   1.3773  101.753   2.7641  102.760   4.1160  100.926   3.7304  101.232   2.0330  100.347   1.8587 0.8845215 2.754620 
1 1 1   -2    7   13 o   34.502   2.0066   12.340   1.2932   10.969   2.2059   13.057   1.5963   32.950   3.3473   36.053   2.2138 -3.103619 4.013161 
1 1 1   -2    7   14 o   40.306   2.0212   16.227   1.6195   17.776   2.4603   15.043   2.1513   41.978   2.9305   38.633   2.7843 3.345078 4.042319 
1 1 1   -2    7   15 o   38.824   2.1408   14.948   1.6447   17.247   2.5635   13.339   2.1441   41.304   3.1033   36.343   2.9498 4.960987 4.281561 
1 1 1   -2    7   16 o   74.658   1.4475   55.892   2.1559   59.688   3.1905   52.702   2.9246   76.974   2.0725   72.343   2.0214 4.631332 2.894998 
1 1 1   -2    8    1 o  111.803   1.5250  125.853   3.2063  123.039   5.5508  127.262   3.9278  110.838   2.5040  112.768   1.7415 -1.930817 3.050093 
1 1 1   -2    8    2 o   70.993   0.9346   50.235   1.3236   47.924   1.7954   52.986   1.9589   69.212   1.2970   72.774   1.3459 -3.562141 1.869109 
1 1 1   -2    8    3 o  168.852   1.7932  285.625   6.0556  282.899   8.5370  288.385   8.5912  168.041   2.5402  169.663   2.5318 -1.622620 3.586442 
1 1 1   -2    8    4 f  177.044   1.8842  314.025   6.6716  313.808   9.4250  314.243   9.4451  176.982   2.6627  177.105   2.6665 -0.1223450 3.768344 
1 1 1   -2    8    5 o   40.259   1.3216   16.289   1.0414   16.567   1.3473   15.877   1.6414   40.691   1.6556   39.827   2.0606 0.8633156 2.643281 
1 1 1   -2    8    6 o  116.651   1.3893  136.157   3.2395  136.435   4.6593  135.896   4.5072  116.765   1.9952  116.536   1.9338 0.2285385 2.778539 
1 1 1   -2    8    7 o  193.745   2.1165  375.957   8.2002  382.617   11.586  369.271   11.608  195.467   2.9636  192.023   3.0226 3.444870 4.233075 
1 1 1   -2    8    8 o  208.502   2.2655  435.319   9.4432  453.797   13.501  417.621   13.213  212.836   3.1717  204.169   3.2358 8.667007 4.531008 
1 1 1   -2    8    9 o  109.164   1.3631  119.252   2.9758  120.734   4.2173  117.782   4.1997  109.840   1.9198  108.488   1.9356 1.351662 2.726143 
1 1 1   -2    8   10 o   31.826   2.1578   10.619   1.3059   8.3196   2.0553   12.176   1.6912   28.789   3.5696   34.863   2.4255 -6.074047 4.315672 
1 1 1   -2    8   11 o   99.005   1.3064   97.978   2.5834  101.830   3.7743   94.583   3.5435  100.830   1.8716   97.180   1.8232 3.649872 2.612834 
1 1 1   -2    8   12 o   51.256   1.3925   25.764   1.4101   30.265   2.2147   22.696   1.8286   54.934   2.0158   47.578   1.9217 7.356384 2.785003 
1 1 1   -2    8   13 o   14.479   3.8661   1.7010   1.2598   0.5048   3.2607   1.9109   1.3658   15.145   6.3595   13.813   4.3981 1.331661 7.732122 
1 1 1   -2    8   14 o   75.104   1.4139   56.312   2.1021   58.713   3.2395   54.566   2.7627   76.462   2.1184   73.746   1.8731 2.715813 2.827729 
1 1 1   -2    8   15 o   48.160   1.8133   23.316   1.7376   23.729   2.6024   22.984   2.3342   48.529   2.6812   47.792   2.4420 0.7371178 3.626627 
1 1 1   -2    8   16 o   34.409   2.5085   12.145   1.7029   11.728   2.6059   12.457   2.2497   33.827   3.8518   34.991   3.2147 -1.164394 5.017018 
1 1 1   -2    9    1 o   49.462   1.1472   24.781   0.9816   23.888   1.9483   25.084   1.1363   48.849   1.9942   50.075   1.1346 -1.226032 2.294376 
1 1 1   -2    9    2 o  151.189   1.6255  228.985   4.9116  239.745   6.9686  218.362   6.9238  154.725   2.2519  147.654   2.3446 7.070099 3.250910 
1 1 1   -2    9    3 o  111.434   1.2599  124.320   2.8068  120.424   3.9719  128.206   3.9670  109.688   1.8105  113.180   1.7525 -3.492050 2.519792 
1 1 1   -2    9    4 o  243.531   2.5615  594.827   12.474  603.515   17.829  586.495   17.460  245.271   3.6346  241.792   3.6105 3.478149 5.123049 
1 1 1   -2    9    5 o  131.773   1.4846  173.841   3.9110  171.264   5.5897  176.312   5.4740  130.814   2.1365  132.732   2.0620 -1.917786 2.969296 
1 1 1   -2    9    6 o   64.834   1.2112   42.034   1.5697   41.445   2.1782   42.670   2.2641   64.363   1.6922   65.306   1.7334 -0.9433289 2.422433 
1 1 1   -2    9    7 o  142.895   1.6321  204.350   4.6634  205.894   6.6675  202.872   6.5250  143.422   2.3244  142.367   2.2916 1.054489 3.264125 
1 1 1   -2    9    8 o  138.858   1.5813  193.043   4.3905  190.424   6.2467  195.600   6.1720  137.926   2.2645  139.791   2.2076 -1.865433 3.162529 
1 1 1   -2    9    9 o   88.220   1.2551   77.868   2.2142   76.107   3.1111   79.676   3.1520   87.209   1.7837   89.231   1.7662 -2.021675 2.510157 
1 1 1   -2    9   10 o   72.331   1.2362   52.320   1.7874   54.279   2.5748   50.498   2.4832   73.637   1.7483   71.026   1.7481 2.610909 2.472313 
1 1 1   -2    9   11 o   83.611   1.2626   69.751   2.0981   72.167   3.1717   67.871   2.7977   84.888   1.8682   82.334   1.6990 2.554375 2.525220 
1 1 1   -2    9   12 o   60.860   1.3106   36.989   1.5806   38.260   2.4216   36.045   2.0864   61.757   1.9606   59.963   1.7397 1.793713 2.621157 
1 1 1   -2    9   13 o   45.615   1.4588   20.254   1.3094   24.700   2.0910   17.385   1.6795   49.606   2.1076   41.624   2.0174 7.981525 2.917567 
1 1 1   -2    9   14 o   90.068   1.3915   80.949   2.4987   87.845   3.7165   75.261   3.3755   93.544   1.9865   86.591   1.9491 6.952484 2.783003 
1 1 1   -2    9   15 o   64.725   1.5424   41.959   1.9871   43.918   2.9850   40.400   2.6628   66.062   2.2592   63.388   2.1004 2.674023 3.084761 
1 1 1   -2    9   16 o   10.633   3.3875  -0.8148   1.4417  -1.0285   2.4955  -0.7077   1.7662   11.501   5.1736   9.7656   4.3741 1.734938 6.774921 
1 1 1   -2   10    1 o   61.390   1.1207   38.424   1.1594   36.398   2.3801   39.054   1.3276   60.297   1.9736   62.483   1.0624 -2.185925 2.241382 
1 1 1   -2   10    2 o   53.122   1.2156   29.220   1.0523   26.562   2.2390   29.973   1.1922   51.505   2.1736   54.739   1.0890 -3.233856 2.431156 
1 1 1   -2   10    3 o  114.316   1.2930  130.791   2.9561  131.591   4.1810  129.990   4.1802  114.666   1.8231  113.966   1.8340 0.7002182 2.585982 
1 1 1   -2   10    4 o  136.044   1.5694  184.963   4.2540  188.688   6.3233  181.884   5.7497  137.288   2.3029  134.800   2.1327 2.487320 3.138753 
1 1 1   -2   10    5 o  112.977   1.3370  127.782   3.0195  124.942   4.3082  130.523   4.2334  111.741   1.9277  114.213   1.8533 -2.471390 2.674095 
1 1 1   -2   10    6 o  237.095   2.5447  563.212   12.062  565.023   17.301  561.498   16.826  237.460   3.6430  236.730   3.5539 0.7301788 5.089386 
1 1 1   -2   10    7 o  119.066   1.4370  141.868   3.4218  142.023   4.8593  141.715   4.8192  119.131   2.0395  119.002   2.0249 0.1288147 2.873948 
1 1 1   -2   10    8 o   52.548   1.4129   27.576   1.4798   26.947   2.0021   28.333   2.1971   51.891   1.9291   53.206   2.0647 -1.314960 2.825707 
1 1 1   -2   10    9 o   93.521   1.2704   87.551   2.3757   86.577   3.3841   88.497   3.3358   93.007   1.8193   94.035   1.7737 -1.027519 2.540834 
1 1 1   -2   10   10 o  112.372   1.3835  126.464   3.1094  126.869   4.4058  126.061   4.3889  112.552   1.9572  112.193   1.9560 0.3588638 2.767064 
1 1 1   -2   10   11 o  107.053   1.3471  114.765   2.8826  120.185   4.1100  109.517   4.0440  109.543   1.8760  104.563   1.9337 4.979774 2.694187 
1 1 1   -2   10   12 f   87.635   1.2181   77.105   2.1311   81.570   2.9927   72.512   3.0355   90.221   1.6585   85.050   1.7846 5.170532 2.436265 
1 1 1   -2   10   13 f   67.953   1.3370   46.472   1.8069   44.536   2.6681   48.111   2.4557   66.629   2.0022   69.276   1.7724 -2.646942 2.673960 
1 1 1   -2   10   14 o   31.744   2.3193   10.719   1.3940   8.0877   2.1774   12.547   1.8146   28.199   3.8607   35.288   2.5712 -7.089043 4.638522 
1 1 1   -2   10   15 o   60.536   2.1699   35.106   2.3774   32.644   2.7756   41.890   4.6067   56.907   2.4388   64.166   3.5897 -7.259602 4.339719 
1 1 1   -2   10   16 o   17.178   4.4163   2.7694   1.8140   3.2019   2.0479   1.1937   3.9089   17.448   5.3564   16.909   7.0232 0.5386658 8.832642 
1 1 1   -2   11    1 o  146.372   1.8101  211.385   4.6418  221.286   9.2236  208.027   5.3716  148.576   3.1040  144.168   1.8630 4.408096 3.620148 
1 1 1   -2   11    2 f  127.867   1.6290  162.951   3.6222  165.254   7.2244  162.178   4.1865  128.427   2.8127  127.307   1.6443 1.119881 3.258012 
1 1 1   -2   11    3 o   32.685   1.7554   10.293   0.9227   11.384   2.0988   10.032   1.0273   33.705   3.1135   31.665   1.6222 2.040131 3.510730 
1 1 1   -2   11    4 o  343.585   3.6933  1185.87   25.362  1191.77   36.583  1180.42   35.193  344.380   5.3114  342.791   5.1333 1.588409 7.386549 
1 1 1   -2   11    5 o   93.253   1.2223   86.984   2.2761   87.344   3.3163   86.663   3.1296   93.434   1.7747   93.071   1.6813 0.3623199 2.444613 
1 1 1   -2   11    6 o  193.402   2.1771  374.814   8.3723  373.163   12.517  376.151   11.263  192.999   3.2428  193.805   2.9057 -0.8059998 4.354136 
1 1 1   -2   11    7 o  207.855   2.2759  432.895   9.4586  430.373   13.513  435.318   13.244  207.257   3.2600  208.454   3.1767 -1.197205 4.551817 
1 1 1   -2   11    8 o  232.163   2.5545  540.313   11.861  545.374   16.865  535.361   16.684  233.238   3.6153  231.088   3.6098 2.150192 5.108939 
1 1 1   -2   11    9 o  138.614   1.6182  192.262   4.4840  198.485   6.4571  186.467   6.2317  140.777   2.2934  136.450   2.2835 4.327469 3.236339 
1 1 1   -2   11   10 o   46.300   1.4126   21.466   1.3074   22.444   1.8664   20.524   1.8319   47.335   1.9715   45.264   2.0236 2.071419 2.825206 
1 1 1   -2   11   11 o   92.891   1.2671   86.433   2.3526   90.670   3.3575   82.346   3.2974   95.129   1.7647   90.652   1.8187 4.477013 2.534156 
1 1 1   -2   11   12 o   52.798   1.1616   27.736   1.2221   30.521   1.8233   25.464   1.6467   55.187   1.6519   50.409   1.6334 4.778267 2.323101 
1 1 1   -2   11   13 o   16.828   4.1177   2.7708   1.6989   3.6129   1.9504   0.1217   3.4591   18.512   5.1054   15.144   6.4620 3.368237 8.235467 
1 1 1   -2   11   14 o   42.693   3.9122   19.073   3.2499   19.843   4.1972   17.920   5.1357   43.968   4.7730   41.418   6.1999 2.550289 7.824328 
1 1 1   -2   11   15 o   92.282   2.2688   86.240   4.1870   87.430   5.9661   85.085   5.8777   92.908   3.2107   91.655   3.2064 1.253159 4.537608 
1 1 1   -2   11   16 o   61.660   2.5658   39.067   3.1617   40.968   4.4891   37.196   4.4538   63.183   3.5525   60.137   3.7030 3.045937 5.131510 
1 1 1   -2   12    1 o   15.041   2.9776   2.4476   0.8734   1.6310   1.7867   2.7040   1.0012   13.939   5.0129   16.144   3.2148 -2.205363 5.955172 
1 1 1   -2   12    2 o  184.454   2.3433  342.933   7.3905  337.219   14.996  344.766   8.4937  183.327   4.0899  185.581   2.2884 -2.254242 4.686580 
1 1 1   -2   12    3 o  143.778   1.9090  203.925   4.5682  212.521   9.7752  201.523   5.1671  145.639   3.3560  141.918   1.8205 3.720840 3.817946 
1 1 1   -2   12    4 o  217.728   2.8214  471.392   10.245  482.577   21.759  468.206   11.612  219.209   4.9631  216.246   2.6850 2.963669 5.642845 
1 1 1   -2   12    5 o   81.441   1.6361   68.439   2.3901   61.661   4.4014   71.274   2.8463   78.476   2.8043   84.405   1.6861 -5.929062 3.272150 
1 1 1   -2   12    6 o   75.231   1.2434   56.671   1.8688   59.545   2.6395   53.783   2.6464   77.146   1.7107   73.316   1.8048 3.829544 2.486719 
1 1 1   -2   12    7 o  182.659   2.0135  334.290   7.3463  332.204   10.645  336.186   10.151  182.107   2.9228  183.211   2.7702 -1.104431 4.027036 
1 1 1   -2   12    8 o  107.458   1.3501  115.568   2.9016  114.395   4.1045  116.739   4.1024  106.912   1.9195  108.003   1.8992 -1.090797 2.700294 
1 1 1   -2   12    9 o  110.561   1.4004  122.314   3.0957  125.742   4.4443  119.084   4.3144  112.064   1.9829  109.058   1.9780 3.006714 2.800839 
1 1 1   -2   12   10 o   85.619   1.9126   73.567   3.2743   74.412   4.5940   72.695   4.6679   86.122   2.6672   85.115   2.7421 1.007439 3.825282 
1 1 1   -2   12   11 o   57.359   2.1799   33.230   2.4760   33.977   3.3005   32.268   3.7447   58.127   2.8390   56.590   3.3087 1.537262 4.359729 
1 1 1   -2   12   12 o   82.877   1.9067   69.188   3.1521   69.643   4.3122   68.666   4.6190   83.191   2.5917   82.563   2.7973 0.6283875 3.813360 
1 1 1   -2   12   13 o  103.126   2.1298  107.747   4.3746   98.541   6.2685  116.488   6.1079   98.763   3.1735  107.489   2.8412 -8.726288 4.259532 
1 1 1   -2   12   14 o   47.513   3.6631   24.152   3.3370   19.317   5.1618   27.624   4.3739   43.022   5.9990   52.003   4.2054 -8.981602 7.326242 
1 1 1   -2   12   15 o   36.889   4.1228   14.587   2.9626   15.739   4.1435   13.382   4.2375   38.767   5.3441   35.011   6.2794 3.755695 8.245628 
1 1 1   -2   13    1 o   66.705   1.2361   46.912   1.3736   40.193   2.7888   49.065   1.5784   63.372   2.2004   70.038   1.1268 -6.666939 2.472102 
1 1 1   -2   13    2 o   77.999   1.3929   61.188   1.7232   60.371   3.8842   61.388   1.9228   77.657   2.5009   78.340   1.2272 -0.6836929 2.785764 
1 1 1   -2   13    3 o   78.293   1.4662   62.589   1.7814   59.376   4.0902   63.341   1.9790   77.009   2.6557   79.577   1.2434 -2.567444 2.932352 
1 1 1   -2   13    4 o  143.792   1.9431  207.748   4.7292  205.598   9.7559  208.409   5.4069  143.260   3.4050  144.325   1.8732 -1.065338 3.886202 
1 1 1   -2   13    5 o  161.851   2.2994  266.526   6.8293  252.059   12.262  273.033   8.2228  158.555   3.8668  165.147   2.4895 -6.592102 4.598868 
1 1 1   -2   13    6 o  123.322   1.8160  154.850   3.6477  147.814   7.8672  156.777   4.1170  121.464   3.2385  125.180   1.6444 -3.716415 3.632067 
1 1 1   -2   13    7 o   35.229   3.1791   14.053   1.8249   9.8658   3.4090   15.734   2.1606   30.820   5.7445   39.638   2.7254 -8.818129 6.358201 
1 1 1   -2   13    8 o  147.463   1.7059  217.734   5.0301  224.485   7.1772  211.216   7.0517  149.710   2.3970  145.215   2.4280 4.494965 3.411890 
1 1 1   -2   13    9 f  108.776   1.3845  118.436   3.0110  122.653   4.3115  114.421   4.2068  110.666   1.9480  106.886   1.9679 3.779953 2.768959 
1 1 1   -2   13   10 o   73.213   1.6459   51.270   2.0515   49.204   2.3282   58.446   4.3387   70.105   1.6605   76.321   2.8424 -6.216339 3.291882 
1 1 1   -2   13   11 o   25.876   4.3198   7.3640   2.1963   8.4531   2.8703   5.8258   3.4113   28.319   5.2645   23.433   6.8504 4.886269 8.639638 
1 1 1   -2   13   12 o   88.581   2.1183   78.989   3.7422   78.030   5.0902   80.117   5.5206   88.020   2.8915   89.143   3.0965 -1.122818 4.236629 
1 1 1   -2   13   13 o  124.263   2.4301  156.076   6.0324  157.084   8.7581  155.165   8.3209  124.614   3.5141  123.913   3.3576 0.7016754 4.860252 
1 1 1   -2   13   14 o   22.256   5.4315   4.9108   2.9430   5.1491   4.1104   4.6601   4.2158   22.573   7.6433   21.938   7.7190 0.6347656 10.86295 
1 1 1   -2   13   15 o   46.895   3.2058   22.756   3.0065   22.410   4.2258   23.112   4.2783   46.530   4.5409   47.259   4.5265 -0.7285042 6.411576 
1 1 1   -2   14    1 o  140.553   1.8457  201.745   4.4323  190.154   8.9071  205.560   5.1099  137.773   3.2325  143.334   1.7825 -5.561905 3.691426 
1 1 1   -2   14    2 o  215.549   2.8548  475.651   10.370  447.592   21.241  484.431   11.882  211.130   5.0304  219.968   2.7009 -8.837494 5.709590 
1 1 1   -2   14    3 o  161.101   2.1357  261.600   5.7714  256.777   12.034  263.041   6.5772  160.068   3.7590  162.134   2.0283 -2.065475 4.271304 
1 1 1   -2   14    4 o  149.446   2.1587  225.803   6.1043  217.135   10.390  230.371   7.5433  147.194   3.5295  151.697   2.4863 -4.503372 4.317322 
1 1 1   -2   14    5 o  113.112   1.6866  128.873   3.1928  126.599   6.6809  129.546   3.6348  112.430   2.9711  113.793   1.5971 -1.362518 3.373173 
1 1 1   -2   14    6 o   77.979   1.6410   60.177   2.2672   62.378   4.4172   59.390   2.6417   78.916   2.7987   77.042   1.7145 1.874374 3.282083 
1 1 1   -2   14    7 o   84.219   1.5306   68.646   2.0532   74.930   4.7166   67.177   2.2807   86.493   2.7266   81.944   1.3916 4.548332 3.061178 
1 1 1   -2   14    8 o   61.064   1.6608   35.691   1.4479   39.764   3.8381   35.015   1.5634   62.971   3.0475   59.158   1.3213 3.812550 3.321656 
1 1 1   -2   14    9 o   41.559   2.2677   16.989   1.6029   18.041   3.3387   16.674   1.8272   42.329   3.9438   40.788   2.2399 1.540527 4.535477 
1 1 1   -2   14   10 o   74.520   1.9772   55.738   2.9351   55.154   3.9676   56.445   4.3620   74.104   2.6770   74.936   2.9105 -0.8322830 3.954434 
1 1 1   -2   14   11 o   48.273   2.4698   23.512   2.3633   23.499   3.1402   23.530   3.5891   48.286   3.2516   48.260   3.7185 0.2653503E-01 4.939673 
1 1 1   -2   14   12 o   14.160   4.2688  -0.0254   2.1140  -0.6510   2.7955   0.8102   3.2308   12.826   5.6423   15.495   6.4073 -2.669470 8.537533 
1 1 1   -2   14   13 o   47.002   3.3959   22.619   3.1884   24.119   4.6314   21.267   4.3960   48.487   4.7760   45.517   4.8290 2.969700 6.791827 
1 1 1   -2   14   14 o   30.696   4.7187   10.362   2.9742   5.2318   4.1582   15.734   4.2557   22.521   7.6877   38.872   5.4740 -16.35015 9.437480 
1 1 1   -2   14   15 o   30.783   5.1631   10.952   3.2351   7.4658   5.0311   13.409   4.2241   25.930   8.4562   35.637   5.9266 -9.706993 10.32628 
1 1 1   -2   15    1 o  325.194   4.2021  1072.19   23.005  1046.79   47.616  1079.93   26.275  322.174   7.3898  328.214   4.0028 -6.039093 8.404284 
1 1 1   -2   15    2 o   71.223   1.4645   51.850   1.6277   49.033   3.7077   52.523   1.8116   69.983   2.6490   72.463   1.2500 -2.480057 2.929087 
1 1 1   -2   15    3 o  160.156   2.1120  259.049   5.8421  252.641   11.656  261.199   6.7513  158.758   3.6709  161.554   2.0895 -2.795990 4.223940 
1 1 1   -2   15    4 f  266.941   3.5770  728.493   16.135  691.715   32.986  740.060   18.500  262.112   6.2924  271.770   3.4036 -9.657074 7.153910 
1 1 1   -2   15    5 o  135.409   1.9375  187.115   4.3831  177.288   9.1079  190.078   5.0003  132.994   3.4242  137.824   1.8140 -4.829178 3.874984 
1 1 1   -2   15    6 o  234.687   3.0156  548.220   12.132  561.490   24.769  544.032   13.915  236.330   5.2404  233.044   2.9855 3.286102 6.031155 
1 1 1   -2   15    7 o   84.026   1.6539   68.962   2.5205   74.852   4.7769   66.689   2.9672   86.425   2.7636   81.626   1.8175 4.798958 3.307721 
1 1 1   -2   15    8 o  114.865   1.6962  127.683   3.1989  140.274   7.0621  124.432   3.5881  118.236   2.9864  111.494   1.6091 6.742302 3.392338 
1 1 1   -2   15    9 o   81.904   1.6298   66.535   2.4347   68.939   4.5211   65.554   2.8894   82.898   2.7269   80.910   1.7856 1.987785 3.259502 
1 1 1   -2   15   10 o  109.490   2.0602  120.753   4.5012  122.790   6.1915  118.469   6.5552  110.496   2.8017  108.484   3.0213 2.011742 4.120383 
1 1 1   -2   15   11 o   75.435   1.9789   56.994   2.9771   52.404   4.0387   62.454   4.4055   72.128   2.7997   78.742   2.7975 -6.613487 3.957784 
1 1 1   -2   15   12 o   44.113   3.6993   20.161   3.2305   17.974   4.7325   22.069   4.4208   41.754   5.6671   46.472   4.7564 -4.718494 7.398588 
1 1 1   -2   15   13 o   19.413   5.2718   2.5738   3.0304  -0.0243   4.4358   4.8476   4.1498   16.747   7.2358   22.078   7.6689 -5.331301 10.54364 
1 1 1   -2   15   14 o   41.877   3.5813   18.093   2.9991   18.173   4.2754   18.015   4.2082   41.961   5.0946   41.793   5.0346 0.1672821 7.162516 
1 1 1   -2   15   15 o   43.369   3.5422   19.797   3.0150   15.494   4.2419   24.190   4.2861   38.366   5.5283   48.372   4.4304 -10.00641 7.084491 
1 1 1   -2   16    1 o   25.034   3.1645   6.5844   1.2634   6.1116   2.7123   6.7154   1.4277   24.171   5.6972   25.897   2.7566 -1.726006 6.329048 
1 1 1   -2   16    2 o   99.896   1.5516   99.704   2.5432  100.174   5.5018   99.576   2.8679  100.021   2.7503   99.770   1.4373 0.2512894 3.103200 
1 1 1   -2   16    3 o  215.577   2.8238  466.312   10.317  465.503   21.283  466.560   11.795  215.295   4.9428  215.859   2.7321 -0.5639954 5.647604 
1 1 1   -2   16    4 o   59.553   1.7542   36.299   1.6595   34.211   3.6889   36.828   1.8581   58.433   3.1565   60.672   1.5312 -2.239479 3.508312 
1 1 1   -2   16    5 o  120.533   1.7885  147.871   3.5923  141.108   7.5064  149.880   4.0913  118.674   3.1626  122.392   1.6714 -3.718704 3.577095 
1 1 1   -2   16    6 o  133.548   1.8840  177.391   4.1826  180.957   8.9176  176.385   4.7358  134.338   3.3191  132.758   1.7836 1.579971 3.767982 
1 1 1   -2   16    7 o  136.150   1.8930  183.646   4.3123  189.700   9.1381  181.912   4.8912  137.495   3.3230  134.805   1.8142 2.689713 3.786008 
1 1 1   -2   16    8 o   75.504   1.5462   57.592   1.8506   56.370   4.1647   57.893   2.0657   74.952   2.7783   76.056   1.3580 -1.104012 3.092397 
1 1 1   -2   16    9 o   85.854   1.9640   74.056   3.3643   74.651   4.6113   73.379   4.9191   86.236   2.6737   85.472   2.8776 0.7638245 3.928006 
1 1 1   -2   16   10 o   46.577   2.5929   21.472   2.3764   16.750   3.1418   27.785   3.6329   40.689   3.8607   52.465   3.4622 -11.77557 5.185760 
1 1 1   -2   16   11 o   74.333   1.9958   56.170   2.9369   61.419   4.0117   50.108   4.3114   78.154   2.5665   70.511   3.0572 7.643158 3.991694 
1 1 1   -2   16   12 o   16.839   5.0329  -0.1343   3.0800  -3.2286   4.5296   2.5267   4.2005   14.500   6.6877   19.177   7.5229 -4.677263 10.06577 
1 1 1   -2   16   13 o   30.139   5.1717   10.068   3.0991   8.5603   4.5332   11.391   4.2465   27.887   7.8162   32.390   6.7745 -4.503304 10.34347 
1 1 1   -2   16   14 o   51.809   3.0359   27.949   3.1033   23.019   4.4152   32.763   4.3626   47.098   4.6873   56.520   3.8594 -9.422211 6.071715 
1 1 1   -2   17    1 o  196.754   2.5954  386.317   8.8076  391.513   17.777  384.626   10.140  197.508   4.5003  196.001   2.5866 1.506516 5.190723 
1 1 1   -2   17    2 o  188.479   2.5367  357.688   8.2212  353.011   16.559  359.218   9.4709  187.540   4.4147  189.419   2.5000 -1.878479 5.073428 
1 1 1   -2   17    3 o  192.393   2.6141  378.371   8.5258  357.618   17.336  384.991   9.7918  188.700   4.5935  196.087   2.4968 -7.386902 5.228220 
1 1 1   -2   17    4 o  127.583   1.8527  164.616   3.9771  159.982   8.2363  166.025   4.5417  126.354   3.2592  128.812   1.7629 -2.458138 3.705465 
1 1 1   -2   17    5 o  144.055   1.9723  209.200   4.8411  205.396   9.8697  210.406   5.5552  143.118   3.4481  144.992   1.9157 -1.873428 3.944537 
1 1 1   -2   17    6 o   85.720   1.5627   75.087   2.1623   71.043   4.7092   76.168   2.4341   84.190   2.7968   87.249   1.3949 -3.058929 3.125315 
1 1 1   -2   17    7 o  112.982   1.7665  134.979   3.2529  115.899   6.8093  140.621   3.7027  107.439   3.1689  118.525   1.5620 -11.08644 3.532954 
1 1 1   -2   17    8 o   48.813   1.7945   22.598   1.3127   25.887   3.2978   21.979   1.4309   50.767   3.2480   46.859   1.5268 3.907181 3.588943 
1 1 1   -2   17    9 o  122.748   2.1804  151.663   5.3522  148.560   7.5371  154.820   7.6015  121.477   3.1023  124.020   3.0646 -2.543037 4.360744 
1 1 1   -2   17   10 o   97.835   1.9773   96.179   3.8650   92.437   5.3188  100.365   5.6259   95.828   2.7752   99.843   2.8174 -4.014473 3.954650 
1 1 1   -2   17   11 o   76.940   2.4995   59.829   3.8378   59.460   5.6060   60.154   5.2651   76.690   3.6549   77.190   3.4105 -0.4999924 4.998987 
1 1 1   -2   17   12 o   37.736   4.3739   15.021   3.1810   18.500   4.6530   11.969   4.3587   42.283   5.5022   33.189   6.8007 9.093914 8.747767 
1 1 1   -2   17   13 o   68.488   2.6330   47.672   3.6031   50.221   5.2294   45.369   4.9714   70.227   3.7232   66.748   3.7240 3.478630 5.265946 
1 1 1   -2   17   14 o   20.438   5.4964   3.0038   3.1328   6.1268   5.0227   1.0153   4.0080   24.054   8.4292   16.821   7.0564 7.233433 10.99287 
1 1 1   -2   18    1 o  220.873   2.9060  493.106   10.964  482.629   22.247  496.467   12.601  219.112   5.0765  222.633   2.8300 -3.521194 5.812037 
1 1 1   -2   18    2 o   55.883   1.7067   31.074   1.6867   31.674   3.2824   30.859   1.9661   56.232   2.9186   55.534   1.7702 0.6986771 3.413477 
1 1 1   -2   18    3 o  100.774   1.6304  104.827   2.8117   95.524   5.5865  107.983   3.2538   97.658   2.8602  103.890   1.5660 -6.232162 3.260865 
1 1 1   -2   18    4 o   44.093   2.0729   19.596   1.4904   19.284   3.2339   19.681   1.6794   43.842   3.6881   44.344   1.8936 -0.5018463 4.145806 
1 1 1   -2   18    5 o  119.694   1.8329  146.848   3.5989  137.783   7.6505  149.423   4.0783  117.200   3.2639  122.189   1.6688 -4.989784 3.665787 
1 1 1   -2   18    6 o  169.601   2.2598  296.382   6.5156  274.206   13.116  303.647   7.5075  165.100   3.9721  174.102   2.1561 -9.002106 4.519560 
1 1 1   -2   18    7 o   77.545   1.6159   61.517   2.2313   57.527   4.1999   63.087   2.6337   75.713   2.7735   79.377   1.6590 -3.663879 3.231838 
1 1 1   -2   18    8 o   60.167   1.5985   35.542   1.4720   37.517   3.5316   35.127   1.6194   61.098   2.8901   59.235   1.3669 1.863510 3.197056 
1 1 1   -2   18    9 o   19.719   4.7186   3.5735   2.2288   2.4223   2.9466   5.1129   3.4074   17.239   6.4076   22.200   6.9284 -4.961222 9.437116 
1 1 1   -2   18   10 f   45.928   3.6235   21.486   3.3193   23.813   4.8627   19.456   4.5421   48.264   5.0377   43.593   5.2097 4.670513 7.247002 
1 1 1   -2   18   11 o   46.089   3.6224   21.731   3.2917   26.979   4.8247   17.161   4.5023   51.373   4.6957   40.804   5.5170 10.56948 7.244812 
1 1 1   -2   18   12 o   55.536   3.0352   31.408   3.3648   33.830   4.9386   29.311   4.5968   57.526   4.2925   53.546   4.2924 3.979916 6.070454 
1 1 1   -2   18   13 o   65.938   2.6078   44.224   3.4382   45.200   4.8527   43.240   4.8722   66.684   3.6386   65.192   3.7368 1.491234 5.215646 
1 1 1   -2   18   14 o   17.970   5.0545   1.9412   2.8776   3.8922   3.6120  -1.4483   4.7609   19.986   7.1335   15.954   7.1629 4.031953 10.10905 
1 1 1   -2   19    1 o  129.515   1.7433  164.383   3.9378  175.273   7.9141  160.800   4.5396  132.266   2.9918  126.764   1.7906 5.501640 3.486652 
1 1 1   -2   19    2 o   55.429   1.6527   31.070   1.5647   30.170   3.1700   31.360   1.7992   54.874   2.8884   55.983   1.6069 -1.109505 3.305328 
1 1 1   -2   19    3 o  118.587   1.7899  145.885   3.6365  131.105   7.1843  150.977   4.2166  114.349   3.1414  122.824   1.7165 -8.474556 3.579755 
1 1 1   -2   19    4 o  102.884   1.6886  105.618   3.2652  107.227   5.7125  104.837   3.9794  103.434   2.7614  102.333   1.9443 1.101196 3.377245 
1 1 1   -2   19    5 o   73.424   1.5273   54.322   1.8523   53.439   3.9485   54.571   2.0975   73.002   2.7043   73.845   1.4202 -0.8423386 3.054572 
1 1 1   -2   19    6 f   24.239   3.2304   4.4989   1.3033   9.3755   3.0447   3.4050   1.4420   30.448   4.9998   18.029   4.0919 12.41880 6.460778 
1 1 1   -2   19    7 o   49.753   1.8470   26.441   1.2861   22.615   3.2639   27.145   1.3994   47.427   3.4410   52.079   1.3435 -4.652267 3.693932 
1 1 1   -2   19    8 o   34.458   2.4398   12.140   1.2429   11.746   3.0424   12.219   1.3618   34.011   4.4727   34.905   1.9507 -0.8940964 4.879589 
1 1 1   -2   19    9 o   84.305   1.8879   71.244   3.1767   66.986   4.3296   76.210   4.6755   81.591   2.6532   87.020   2.6864 -5.429291 3.775789 
1 1 1   -2   19   10 o   77.973   2.5212   61.701   3.9114   57.803   5.7107   65.146   5.3682   75.594   3.7772   80.352   3.3404 -4.757767 5.042388 
1 1 1   -2   19   11 o   42.732   4.1199   19.929   3.2426   13.438   4.7146   25.757   4.4670   35.237   6.9370   50.228   4.4468 -14.99093 8.239851 
1 1 1   -2   19   12 o   57.331   3.0080   33.867   3.4089   29.347   4.9619   37.908   4.6914   53.567   4.6315   61.094   3.8395 -7.527134 6.015999 
1 1 1   -2   19   13 o   32.814   4.6593   11.934   2.9909   8.3506   4.2065   15.598   4.2535   27.136   7.5039   38.491   5.5252 -11.35506 9.318613 
1 1 1   -2   20    1 o   53.187   1.6582   28.664   1.5539   27.631   2.9985   29.043   1.8169   52.504   2.8555   53.869   1.6864 -1.364960 3.316319 
1 1 1   -2   20    2 o   48.854   1.8332   24.594   1.5408   22.575   3.0427   25.291   1.7868   47.442   3.2068   50.266   1.7773 -2.824665 3.666402 
1 1 1   -2   20    3 o   55.089   1.6781   29.946   1.6252   31.362   3.2126   29.459   1.8841   55.928   2.8721   54.250   1.7365 1.677818 3.356199 
1 1 1   -2   20    4 o   95.395   1.5681   92.862   2.5816   87.833   5.1153   94.580   2.9904   93.582   2.7330   97.207   1.5382 -3.625198 3.136165 
1 1 1   -2   20    5 o   63.942   1.6624   44.734   1.6402   35.171   3.6012   47.237   1.8424   59.182   3.0425   68.702   1.3409 -9.519993 3.324830 
1 1 1   -2   20    6 o   77.624   1.5775   63.217   1.9625   55.661   4.2328   65.286   2.2149   74.480   2.8416   80.768   1.3712 -6.288033 3.155077 
1 1 1   -2   20    7 o  100.950   1.6029  104.468   2.6621   98.387   5.6402  106.211   3.0196   98.916   2.8510  102.983   1.4660 -4.067238 3.205868 
1 1 1   -2   20    8 o  101.120   1.6621  107.334   2.6998   94.853   5.8077  110.775   3.0494   97.071   2.9915  105.168   1.4498 -8.096512 3.324254 
1 1 1   -2   20    9 o   83.588   2.0950   67.779   2.7523   74.674   6.4398   66.238   3.0443   85.909   3.7480   81.267   1.8730 4.641716 4.189985 
1 1 1   -2   20   10 o   41.191   3.9768   17.614   3.2530   16.256   4.7639   18.800   4.4526   39.604   6.0145   42.779   5.2042 -3.175503 7.953523 
1 1 1   -2   20   11 o   20.351   5.5019   3.3622   3.1225   2.9646   4.5670   3.7112   4.2789   20.057   7.8491   20.645   7.7120 -0.5877438 11.00376 
1 1 1   -2   20   12 o   43.515   3.6792   19.864   3.0930   13.953   4.3133   26.122   4.4377   36.544   5.9016   50.486   4.3950 -13.94230 7.358333 
1 1 1   -2   20   13 f   19.439   5.0785   3.3031   2.7156   4.9433   3.6592   1.2922   4.0517   21.651   7.2116   17.227   7.1525 4.423790 10.15702 
1 1 1   -2   21    1 o  122.261   1.7735  143.732   3.6872  161.497   7.7858  138.596   4.1864  126.863   3.0686  117.659   1.7790 9.204315 3.546995 
1 1 1   -2   21    2 o   64.800   1.4972   40.284   1.6841   45.674   3.4565   38.606   1.9284   67.496   2.5605   62.104   1.5526 5.391773 2.994439 
1 1 1   -2   21    3 o   75.591   1.5363   57.308   2.0466   57.138   3.9818   57.369   2.3859   75.479   2.6376   75.703   1.5758 -0.2236176 3.072515 
1 1 1   -2   21    4 o   52.995   1.8190   29.999   1.5739   25.004   3.2588   31.519   1.7974   49.882   3.2665   56.109   1.6017 -6.226379 3.638035 
1 1 1   -2   21    5 o  130.438   1.8641  174.454   4.0916  163.587   8.3900  177.844   4.6868  127.606   3.2875  133.270   1.7584 -5.664017 3.728185 
1 1 1   -2   21    6 o   65.898   1.5487   43.368   1.6243   43.892   3.6657   43.240   1.8119   66.081   2.7736   65.715   1.3786 0.3658524 3.097325 
1 1 1   -2   21    7 o  174.718   2.2859  309.251   6.8087  304.824   13.867  310.657   7.8156  173.519   3.9959  175.918   2.2214 -2.398987 4.571846 
1 1 1   -2   21    8 o   15.218   3.7915   2.3766   1.1239  -4.5213   4.7788   2.7805   1.1563   14.178   6.6486   16.257   3.6466 -2.079673 7.582995 
1 1 1   -2   21    9 o   74.859   2.5960   57.328   3.8411   50.753   5.6569   62.952   5.2321   70.752   3.9977   78.967   3.3128 -8.214920 5.191980 
1 1 1   -2   21   10 o   43.577   3.7739   19.503   3.2794   21.718   4.7973   17.560   4.4932   45.918   5.2237   41.236   5.4482 4.682095 7.547812 
1 1 1   -2   21   11 o   57.705   2.9177   33.950   3.3594   36.519   4.7434   31.365   4.7584   59.939   3.9568   55.471   4.2891 4.468365 5.835500 
1 1 1   -2   21   12 o   38.229   3.7777   15.344   2.8633   15.523   3.8244   15.115   4.3190   38.607   4.9530   37.850   5.7054 0.7568817 7.555425 
1 1 1   -2   21   13 o   28.313   4.7488   8.8832   2.6887   6.1398   3.5622   12.515   4.0987   23.208   7.0524   33.419   6.3613 -10.21169 9.497503 
1 1 1   -2   22    1 o   66.949   1.5107   42.819   1.7213   48.947   3.6444   41.059   1.9529   69.854   2.6086   64.044   1.5247 5.810547 3.021479 
1 1 1   -2   22    2 o   87.438   1.5164   77.111   2.3194   75.591   4.5450   77.647   2.6971   86.807   2.6179   88.070   1.5312 -1.263077 3.032799 
1 1 1   -2   22    3 o   69.801   1.5135   47.248   1.9000   52.397   3.6694   45.362   2.2209   72.288   2.5380   67.313   1.6497 4.975067 3.027027 
1 1 1   -2   22    4 o   50.927   1.8370   26.531   1.6012   25.038   3.2090   27.026   1.8476   49.909   3.2149   51.945   1.7784 -2.036713 3.673997 
1 1 1   -2   22    5 o  129.983   1.8562  173.417   4.0693  162.883   8.3178  176.732   4.6658  127.164   3.2705  132.801   1.7567 -5.637329 3.712440 
1 1 1   -2   22    6 o   59.399   1.6559   36.540   1.5490   33.647   3.4586   37.266   1.7325   57.801   2.9918   60.997   1.4202 -3.196068 3.311788 
1 1 1   -2   22    7 o   39.616   2.1270   15.991   1.2396   15.580   3.0590   16.072   1.3559   39.194   3.9024   40.037   1.6934 -0.8426819 4.253982 
1 1 1   -2   22    8 o   68.523   2.0446   45.221   1.7390   49.937   5.4112   44.678   1.8364   70.254   3.8512   66.791   1.3748 3.462898 4.089176 
1 1 1   -2   22    9 o   48.243   2.9222   25.200   2.0988   21.310   4.9022   26.074   2.3224   45.547   5.3814   50.938   2.2796 -5.391167 5.844340 
1 1 1   -2   22   10 o  137.839   2.7426  194.950   7.4876  179.929   11.114  207.435   10.132  132.736   4.1864  142.942   3.5442 -10.20679 5.485191 
1 1 1   -2   22   11 o   47.800   3.2828   23.480   3.1377   22.908   4.4307   24.055   4.4441   47.202   4.6933   48.397   4.5912 -1.195084 6.565518 
1 1 1   -2   22   12 o   39.126   3.6715   15.781   2.8537   13.696   3.8113   18.442   4.3054   36.198   5.2645   42.054   5.1189 -5.855869 7.342906 
1 1 1   -2   23    1 o   49.083   2.0298   22.640   1.5468   26.690   3.7377   21.803   1.6991   51.507   3.6284   46.658   1.8208 4.848351 4.059604 
1 1 1   -2   23    2 o  111.380   1.6587  121.046   3.1520  130.934   6.5661  118.085   3.5931  114.173   2.8755  108.587   1.6545 5.586349 3.317484 
1 1 1   -2   23    3 o   63.378   1.5687   40.794   1.6929   39.344   3.4380   41.258   1.9450   62.571   2.7473   64.185   1.5151 -1.613747 3.137411 
1 1 1   -2   23    4 o  129.861   1.8053  169.499   4.1067  169.393   8.0655  169.537   4.7716  129.680   3.1097  130.042   1.8346 -0.3615265 3.610594 
1 1 1   -2   23    5 o   92.268   1.5150   84.692   2.4041   86.886   4.8865   83.991   2.7613   92.968   2.6281   91.567   1.5078 1.400337 3.029910 
1 1 1   -2   23    6 o   84.532   1.5336   73.293   2.1909   68.901   4.4668   74.684   2.5141   82.728   2.6997   86.335   1.4560 -3.606834 3.067286 
1 1 1   -2   23    7 o   49.476   2.6030   24.624   1.3919   24.881   4.9353   24.602   1.4508   49.394   4.9959   49.559   1.4637 -0.1650734 5.205940 
1 1 1   -2   23    8 f   91.147   1.9878   86.712   2.6691   79.350   6.4699   88.222   2.9301   88.483   3.6560   93.811   1.5617 -5.328339 3.975597 
1 1 1   -2   23    9 o   68.514   2.2805   50.929   2.5099   41.712   5.2723   53.630   2.8540   63.958   4.1217   73.071   1.9529 -9.113335 4.560934 
1 1 1   -2   23   10 o   34.377   4.6247   12.756   3.0632   12.491   4.3297   13.022   4.3343   33.991   6.6045   34.763   6.4755 -0.7721748 9.249421 
1 1 1   -2   23   11 o   18.899   5.1435   2.6424   2.7794   1.1774   3.7109   4.5144   4.1948   16.483   6.8444   21.316   7.6796 -4.832859 10.28693 
1 1 1   -2   23   12 o   49.840   3.0359   26.402   2.9505   30.837   4.0171   21.206   4.3478   54.746   3.6689   44.934   4.8380 9.811638 6.071789 
1 1 1   -2   24    1 o   99.254   1.6010   97.638   2.7344  101.332   5.5690   96.464   3.1388  100.384   2.7739   98.125   1.5994 2.258865 3.201935 
1 1 1   -2   24    2 o  108.852   1.5693  112.744   2.9382  131.271   6.1468  107.257   3.3451  114.245   2.6902  103.458   1.6167 10.78757 3.138582 
1 1 1   -2   24    3 o   75.617   1.6706   58.666   2.0200   55.390   4.4494   59.516   2.2671   74.154   3.0001   77.079   1.4706 -2.925041 3.341138 
1 1 1   -2   24    4 o   70.955   1.5028   49.449   1.8448   52.663   3.7505   48.423   2.1188   72.385   2.5907   69.526   1.5237 2.859390 3.005551 
1 1 1   -2   24    5 o   41.029   2.0505   17.112   1.3571   16.717   2.9782   17.216   1.5246   40.631   3.6649   41.426   1.8401 -0.7953949 4.100959 
1 1 1   -2   24    6 o   72.097   2.0274   51.611   2.0434   53.319   5.4477   51.332   2.2043   72.616   3.7511   71.579   1.5398 1.036674 4.054823 
1 1 1   -2   24    7 o  110.165   1.9147  122.014   3.1708  122.650   7.6801  121.884   3.4813  110.069   3.4888  110.261   1.5787 -0.1921768 3.829318 
1 1 1   -2   24    8 o  105.561   1.8879  113.614   3.1614  110.218   7.0809  114.460   3.5330  104.302   3.3944  106.820   1.6537 -2.517174 3.775821 
1 1 1   -2   24    9 o   99.306   1.8460   93.387   2.8259  108.968   6.8707   90.214   3.1002  103.769   3.3106   94.843   1.6344 8.925896 3.692048 
1 1 1   -2   24   10 o  115.990   2.4531  136.842   5.6781  131.571   8.2026  141.691   7.8680  113.772   3.6049  118.207   3.3280 -4.435585 4.906205 
1 1 1   -2   24   11 o   49.725   3.0063   25.439   2.9817   25.599   4.0791   25.255   4.3695   49.946   4.0835   49.504   4.4133 0.4426384 6.012646 
1 1 1   -2   25    1 o   67.661   1.5956   45.493   1.8978   46.927   3.7370   44.995   2.2030   68.311   2.7352   67.010   1.6438 1.301033 3.191154 
1 1 1   -2   25    2 o   23.453   3.5394   5.7562   1.3934   5.6010   2.9536   5.8006   1.5804   22.926   6.2651   23.979   3.2953 -1.052704 7.078891 
1 1 1   -2   25    3 o   17.209   3.7548   3.2725   1.4029   0.9053   3.0084   3.9303   1.5859   15.122   6.2082   19.296   4.2251 -4.174406 7.509588 
1 1 1   -2   25    4 o   58.898   1.6610   36.354   1.5927   32.277   3.3681   37.528   1.8075   56.594   2.9757   61.202   1.4767 -4.607906 3.321975 
1 1 1   -2   25    5 o   31.885   2.4744   9.7923   1.2873   11.101   2.8829   9.4664   1.4386   33.069   4.3589   30.701   2.3430 2.368572 4.948726 
1 1 1   -2   25    6 o   48.070   2.6365   25.260   1.6440   21.061   4.5130   25.902   1.7653   45.323   4.9787   50.816   1.7369 -5.493271 5.272998 
1 1 1   -2   25    7 o   54.306   2.2886   32.240   1.8918   26.127   4.2516   33.749   2.1125   50.624   4.1992   57.987   1.8215 -7.363556 4.577203 
1 1 1   -2   25    8 o   42.764   2.4831   17.839   1.5633   19.647   3.9665   17.507   1.7009   43.790   4.5290   41.738   2.0376 2.052635 4.966227 
1 1 1   -2   25    9 o   69.899   2.4564   49.697   3.4291   51.232   4.7744   48.061   4.9280   71.051   3.3599   68.747   3.5842 2.303864 4.912721 
1 1 1   -2   25   10 o   31.291   4.5968   10.729   2.7809   9.1418   3.7777   12.606   4.1086   28.645   6.7055   33.936   6.2896 -5.291075 9.193614 
1 1 1   -2   25   11 o   68.658   2.3787   48.854   3.2632   46.864   4.4960   51.069   4.7436   67.197   3.3453   70.118   3.3826 -2.920967 4.757423 
1 1 1   -2   26    1 o   92.781   1.5691   85.287   2.4381   88.601   5.1648   84.337   2.7657   93.818   2.7526   91.744   1.5073 2.073944 3.138237 
1 1 1   -2   26    2 o   25.882   3.3735   7.6047   1.3705   5.8488   2.9276   8.0975   1.5509   23.395   6.1684   28.369   2.7335 -4.973808 6.746944 
1 1 1   -2   26    3 o   28.006   3.2650   8.6297   1.4608   7.2004   3.0006   9.0736   1.6723   25.982   5.9067   30.030   2.7844 -4.048775 6.530045 
1 1 1   -2   26    4 o   52.901   1.6828   27.814   1.4852   28.698   3.1572   27.562   1.6830   53.362   2.9583   52.440   1.6047 0.9222832 3.365553 
1 1 1   -2   26    5 o  100.431   1.8336  102.974   2.9074   99.148   6.5426  103.915   3.2454   99.049   3.3027  101.813   1.5938 -2.763847 3.667177 
1 1 1   -2   26    6 o   43.102   3.0822   20.486   1.8014   16.928   4.6718   21.107   1.9524   40.381   5.7846   45.824   2.1303 -5.443130 6.164426 
1 1 1   -2   26    7 o   30.575   3.8658   13.750   1.7684   4.2055   3.7956   16.396   1.9986   20.808   7.3240   40.342   2.4770 -19.53389 7.731548 
1 1 1   -2   26    8 o   78.177   1.8402   59.051   2.5896   67.800   5.0265   55.890   3.0214   81.806   3.0722   74.547   2.0265 7.259415 3.680380 
1 1 1   -2   26    9 o   37.416   2.7283   14.148   1.3764   14.647   3.8095   14.073   1.4761   37.443   5.0870   37.388   1.9740 0.5464172E-01 5.456583 
1 1 1   -2   26   10 o   68.627   2.4832   47.828   3.3982   43.184   4.6391   53.204   4.9918   65.028   3.5670   72.226   3.4557 -7.197449 4.966402 
1 1 1   -2   27    1 o   70.060   1.5145   48.556   1.8471   50.786   3.7041   47.819   2.1309   71.044   2.6069   69.076   1.5425 1.967720 3.029044 
1 1 1   -2   27    2 o   19.706   3.8778   3.8612   1.4166   4.5854   2.8962   3.6334   1.6242   20.895   6.3609   18.517   4.4370 2.377750 7.755530 
1 1 1   -2   27    3 o  128.878   1.9067  167.076   4.1040  167.666   8.6478  166.905   4.6624  128.771   3.3578  128.984   1.8074 -0.2125702 3.813348 
1 1 1   -2   27    4 o   51.418   2.3831   27.746   1.6918   25.332   4.4288   28.159   1.8306   49.849   4.4422   52.987   1.7274 -3.137798 4.766244 
1 1 1   -2   27    5 o   99.075   1.8311   98.582   2.8606   99.476   6.5235   98.369   3.1830   99.117   3.2908   99.033   1.6070 0.8412170E-01 3.662230 
1 1 1   -2   27    6 o   71.471   1.9103   52.198   2.3131   50.217   4.7235   52.824   2.6530   70.403   3.3546   72.539   1.8287 -2.135353 3.820667 
1 1 1   -2   27    7 f   55.827   2.1180   31.456   1.9355   31.725   4.1938   31.383   2.1818   55.781   3.7592   55.873   1.9524 -0.9214783E-01 4.235962 
1 1 1   -2   27    8 o   35.502   2.7600   11.138   1.4715   15.858   3.8455   10.328   1.5927   39.033   4.9260   31.971   2.4909 7.061720 5.519976 
1 1 1   -2   27    9 o   33.739   2.7737   9.8834   1.2827   14.301   3.7635   9.3027   1.3644   37.095   5.0728   30.384   2.2454 6.711695 5.547485 
1 1 1   -2   28    1 o   66.827   1.5308   43.578   1.7234   47.296   3.6578   42.517   1.9538   68.523   2.6691   65.130   1.4999 3.392593 3.061636 
1 1 1   -2   28    2 o   17.778   3.7186   2.0332   1.2671   6.1520   2.8536   1.0216   1.4142   23.873   5.9830   11.683   4.4178 12.18999 7.437273 
1 1 1   -2   28    3 o  102.463   2.0444  104.808   3.0882  107.794   7.7029  104.236   3.3709  102.992   3.7396  101.935   1.6535 1.057304 4.088796 
1 1 1   -2   28    4 o   67.877   1.8710   43.727   1.7959   50.453   4.8465   42.657   1.9336   70.528   3.4359   65.226   1.4822 5.302437 3.741968 
1 1 1   -2   28    5 o   44.437   2.7684   19.998   1.9111   20.171   4.4336   19.958   2.1180   44.332   5.0004   44.542   2.3775 -0.2099571 5.536830 
1 1 1   -2   28    6 o   85.732   1.8614   74.644   2.6871   73.314   5.5644   75.049   3.0687   85.016   3.2725   86.448   1.7749 -1.432297 3.722860 
1 1 1   -2   28    7 o   16.023   4.2854   2.1868   1.6933   1.1106   3.6821   2.4754   1.9069   16.368   6.8086   15.678   5.2060 0.6900625 8.570827 
1 1 1   -2   28    8 o   41.501   2.4561   16.258   1.5116   19.551   3.8761   15.668   1.6415   43.552   4.4499   39.450   2.0805 4.102104 4.912226 
1 1 1   -2   29    1 o   41.981   1.9210   16.636   1.3851   20.068   2.9237   15.643   1.5729   44.506   3.2846   39.456   1.9932 5.050205 3.842051 
1 1 1   -2   29    2 o   79.306   1.6898   62.106   2.1740   65.397   4.8255   61.268   2.4352   80.449   2.9991   78.163   1.5578 2.285362 3.379549 
1 1 1   -2   29    3 o   77.006   1.9594   63.748   2.1095   54.288   5.3448   65.494   2.2959   73.169   3.6524   80.843   1.4200 -7.673767 3.918724 
1 1 1   -2   29    4 o   31.198   3.4179   8.7083   1.4706   12.497   4.0895   8.1456   1.5760   34.002   6.2471   28.394   2.7753 5.608839 6.835863 
1 1 1   -2   29    5 f   71.586   1.9463   52.046   2.1763   51.202   4.9901   52.244   2.4184   71.017   3.5134   72.155   1.6758 -1.138443 3.892568 
1 1 1   -2   29    6 o   58.923   2.0550   35.065   2.0707   35.536   4.2224   34.916   2.3761   58.962   3.5807   58.883   2.0176 0.7864761E-01 4.109968 
1 1 1   -2   29    7 o   85.818   1.8578   76.922   2.6462   69.904   5.4761   79.060   3.0226   82.917   3.3021   88.718   1.7035 -5.800957 3.715639 
1 1 1   -2   30    1 o   37.901   2.1607   14.660   1.3525   14.353   2.8730   14.747   1.5330   37.507   3.8299   38.296   2.0014 -0.7894363 4.321354 
1 1 1   -2   30    2 o  145.503   2.3223  215.411   5.2102  213.441   12.155  215.855   5.7668  144.453   4.2074  146.554   1.9675 -2.100998 4.644676 
1 1 1   -2   30    3 o   89.955   1.8332   80.902   2.5469   82.719   5.9849   80.500   2.8145   90.327   3.3129   89.582   1.5709 0.7445526 3.666464 
1 1 1   -2   30    4 o   57.049   2.2630   33.706   2.0298   32.117   4.5675   34.097   2.2659   55.891   4.0861   58.207   1.9464 -2.315979 4.526003 
1 1 1   -2   30    5 o   24.839   4.2635   5.3095   1.7583   9.9717   4.0817   4.2471   1.9484   29.853   6.9584   19.826   4.9288 10.02730 8.527099 
1 1 1   -2   30    6 o   26.620   4.1031   6.9811   1.7926   8.7590   4.0427   6.5460   1.9999   27.963   7.1898   25.277   3.9560 2.685686 8.206235 
1 1 1   -2   31    1 o   41.268   2.5392   18.119   1.4979   16.377   3.7380   18.452   1.6349   39.715   4.7060   42.821   1.9089 -3.105801 5.078459 
1 1 1   -2   31    2 o   15.081   4.1726   1.5927   1.4184   1.6432   3.7122   1.5840   1.5348   17.023   6.9270   13.140   4.6540 3.883045 8.345247 
1 1 1   -2   31    3 o   55.132   2.1945   29.971   1.8901   32.374   4.4277   29.435   2.0902   56.177   3.9409   54.087   1.9322 2.090183 4.389079 
1 1 1   -2   31    4 o   93.997   1.9144   89.399   2.8548   89.240   6.4355   89.438   3.1853   93.627   3.4368   94.367   1.6877 -0.7398376 3.828816 
1 1 1   -2   31    5 o   53.091   2.3327   28.876   2.0063   29.020   4.3907   28.837   2.2556   52.770   4.1602   53.412   2.1115 -0.6415215 4.665397 
1 1 1   -2   32    1 o   53.761   2.2693   26.996   1.7820   33.037   4.6767   25.970   1.9274   56.708   4.1235   50.814   1.8965 5.893631 4.538695 
1 1 1   -2   32    2 o   60.769   1.9096   35.841   1.7512   39.926   4.3215   35.038   1.9156   62.491   3.4577   59.048   1.6220 3.443134 3.819278 
1 1 1   -2   32    3 o   12.233   3.8664  -0.2183   1.6938  -1.3986   3.5970   0.1179   1.9200   13.329   6.0741   11.137   4.7854 2.191795 7.732707 
1 1 1   -1    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    2 o   31.543   2.2837   13.293   0.7296   29.538   1.1153   1.1447   0.9645   54.310   1.0277   8.7754   4.4503 -0.000000 0.000000 
1 1 1   -1    0    3 o  104.610   1.5817  109.643   3.3048  112.855   4.6785  106.443   4.6690  106.144   2.2060  103.076   2.2673 -0.000000 0.000000 
1 1 1   -1    0    4 o  114.966   1.7533  132.498   4.0248  129.711   5.7520  135.171   5.6338  113.775   2.5306  116.158   2.4274 -0.000000 0.000000 
1 1 1   -1    0    5 o  340.289   5.0229  1167.33   34.135  1136.64   48.551  1197.34   48.003  335.809   7.2364  344.770   6.9680 -0.000000 0.000000 
1 1 1   -1    0    6 o  150.989   2.2668  228.547   6.8372  234.834   9.7453  222.453   9.5949  153.038   3.1870  148.939   3.2245 -0.000000 0.000000 
1 1 1   -1    0    7 f   31.667   2.2753   10.531   1.3794   9.2990   2.1055   11.457   1.8258   29.835   3.6170   33.499   2.7615 0.000000 0.000000 
1 1 1   -1    0    8 o  212.435   3.1511  452.827   13.368  464.106   18.766  441.208   19.046  215.138   4.3655  209.732   4.5453 0.000000 0.000000 
1 1 1   -1    0    9 o   80.412   1.7716   63.974   2.7754   68.955   4.5080   60.934   3.5220   82.878   2.7261   77.945   2.2635 0.000000 0.000000 
1 1 1   -1    0   10 o  322.561   4.8742  1046.72   31.406  1042.64   44.826  1050.66   44.015  321.920   6.9695  323.201   6.8161 -0.000000 0.000000 
1 1 1   -1    0   11 o  172.079   2.7165  297.503   9.3182  292.504   13.571  301.963   12.817  170.685   3.9802  173.474   3.6981 -0.000000 0.000000 
1 1 1   -1    0   12 o   68.972   2.0023   47.891   2.7512   47.735   3.8447   48.054   3.9387   68.862   2.8016   69.082   2.8614 -0.000000 0.000000 
1 1 1   -1    0   13 o   11.923   4.9561   1.4735   2.0344   0.2297   2.7866   2.8930   2.9769   9.8180   6.3313   14.028   7.6268 0.000000 0.000000 
1 1 1   -1    0   14 o  128.236   2.2372  165.414   5.7269  165.713   7.9690  165.096   8.2356  128.369   3.1080  128.104   3.2189 0.000000 0.000000 
1 1 1   -1    0   15 o   8.0586   3.9452  -1.7360   1.8427  -0.5974   3.2070  -2.2972   2.2516   9.6316   6.4186   6.4855   4.5893 0.000000 0.000000 
1 1 1   -1    0   16 o   85.150   2.1385   73.259   3.6277   71.531   5.2150   74.878   5.0497   84.150   3.1078   86.149   2.9383 0.000000 0.000000 
1 1 1   -1    0   17 o   13.527   5.3989   2.6827   2.1612   2.1683   3.7369   2.9412   2.6492   13.245   7.9725   13.808   7.2822 0.000000 0.000000 
1 1 1   -1    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    2 o  116.635   1.2280  136.258   2.8636  141.055   4.0711  131.561   4.0288  118.670   1.7153  114.601   1.7577 4.068176 2.455987 
1 1 1   -1    1    3 o  163.353   1.7031  267.082   5.5641  267.497   7.8735  266.669   7.8642  163.480   2.4081  163.227   2.4090 0.2533722 3.406204 
1 1 1   -1    1    4 o   13.781   2.2988   1.9739   0.6220   2.0431   0.9250   1.9169   0.8403   13.999   3.3447   13.563   3.1545 0.4358110 4.597569 
1 1 1   -1    1    5 o  245.921   2.5658  606.893   12.615  587.372   17.820  626.500   17.860  241.945   3.6828  249.898   3.5735 -7.953583 5.131529 
1 1 1   -1    1    6 o  108.373   1.1984  117.537   2.5975  117.984   3.6835  117.094   3.6634  108.578   1.6962  108.168   1.6934 0.4100952 2.396815 
1 1 1   -1    1    7 o   50.060   1.0094   25.083   1.0100   24.522   1.4429   25.623   1.4144   49.510   1.4572   50.610   1.3973 -1.100029 2.018878 
1 1 1   -1    1    8 o   26.896   1.8303   7.1961   0.9814   7.9318   1.4559   6.5831   1.3288   28.149   2.5860   25.644   2.5908 2.504570 3.660554 
1 1 1   -1    1    9 o  157.863   1.7434  249.467   5.5043  250.336   7.7946  248.603   7.7740  158.138   2.4645  157.589   2.4665 0.5484772 3.486763 
1 1 1   -1    1   10 o   85.722   1.3130   73.282   2.2264   75.187   3.4303   71.896   2.9267   86.677   1.9788   84.767   1.7263 1.910606 2.625954 
1 1 1   -1    1   11 o  142.407   1.6447  203.122   4.6841  202.190   6.5935  204.071   6.6556  142.077   2.3204  142.736   2.3314 -0.6582031 3.289361 
1 1 1   -1    1   12 o   48.032   1.6954   23.143   1.6128   23.021   2.4547   23.235   2.1394   47.912   2.5617   48.151   2.2215 -0.2392349 3.390792 
1 1 1   -1    1   13 o   12.439   3.5946   0.3734   1.4605  -0.5824   2.0152   1.4309   2.1198   10.780   4.7619   14.098   5.3859 -3.317780 7.189164 
1 1 1   -1    1   14 o   17.731   3.5725   3.2757   1.4336   4.7978   1.9409   1.4483   2.1266   21.310   4.6812   14.151   5.3980 7.158587 7.145036 
1 1 1   -1    1   15 o   14.295   3.6974   1.4226   1.4723   2.9194   2.1122   0.0081   2.0534   16.970   5.4761   11.621   4.9695 5.348632 7.394771 
1 1 1   -1    1   16 o   44.166   2.3235   19.902   2.0366   17.396   2.9149   22.292   2.8468   41.388   3.5214   46.945   3.0320 -5.557301 4.646909 
1 1 1   -1    1   17 o   39.653   2.3584   15.990   1.8660   17.508   2.7371   14.671   2.5507   41.412   3.3047   37.894   3.3657 3.518330 4.716850 
1 1 1   -1    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2    2 o   76.870   0.9521   60.378   1.3820   63.191   1.7170   55.200   2.3291   79.476   1.0802   74.264   1.5681 5.212585 1.904155 
1 1 1   -1    2    3 o  266.731   2.7785  713.041   14.822  710.149   20.907  715.963   21.016  266.188   3.9271  267.274   3.9316 -1.086639 5.556931 
1 1 1   -1    2    4 o   46.005   0.8365   21.068   0.7674   19.860   1.0382   22.523   1.1394   44.559   1.1650   47.452   1.2006 -2.892712 1.672939 
1 1 1   -1    2    5 o  142.638   1.5201  203.790   4.3342  196.936   6.1462  210.571   6.1129  140.247   2.1912  145.028   2.1075 -4.780701 3.040203 
1 1 1   -1    2    6 f  183.384   1.9253  336.999   7.0603  343.646   9.9773  330.332   9.9923  185.200   2.6937  181.569   2.7517 3.630478 3.850635 
1 1 1   -1    2    7 o   66.399   0.9745   44.103   1.2938   44.027   1.8093   44.182   1.8507   66.341   1.3636   66.457   1.3924 -0.1161575 1.948926 
1 1 1   -1    2    8 f  240.258   2.5436  578.333   12.222  571.119   17.184  585.716   17.385  238.742   3.5990  241.774   3.5953 -3.032242 5.087107 
1 1 1   -1    2    9 o  109.024   1.2900  118.893   2.8121  115.229   3.9416  122.691   4.0131  107.314   1.8365  110.735   1.8120 -3.421211 2.579946 
1 1 1   -1    2   10 o  234.352   2.5306  550.520   11.858  552.681   16.980  548.463   16.567  234.795   3.6159  233.909   3.5413 0.8856354 5.061124 
1 1 1   -1    2   11 o  139.420   1.6042  194.694   4.4729  197.229   6.3300  192.166   6.3212  140.328   2.2554  138.512   2.2818 1.815125 3.208377 
1 1 1   -1    2   12 o  161.327   1.8225  260.984   5.8790  261.906   8.4051  260.101   8.2263  161.601   2.6005  161.052   2.5539 0.5493774 3.644912 
1 1 1   -1    2   13 o  107.908   1.3873  116.828   2.9935  115.731   4.2594  117.899   4.2079  107.403   1.9829  108.412   1.9407 -1.008865 2.774577 
1 1 1   -1    2   14 o  109.484   1.4475  120.446   3.1644  113.604   4.5041  127.116   4.4468  106.396   2.1167  112.571   1.9751 -6.175224 2.895049 
1 1 1   -1    2   15 o   98.986   1.7291   97.626   3.1859  101.492   5.7068   95.875   3.8399  100.274   2.8456   97.698   1.9652 2.576759 3.458254 
1 1 1   -1    2   16 o   48.568   1.7710   23.735   1.7051   23.504   2.2613   24.040   2.5960   48.318   2.3400   48.818   2.6589 -0.5005302 3.541919 
1 1 1   -1    2   17 o   21.710   3.8013   4.9258   1.7440   8.0802   2.6343   2.4645   2.3270   27.357   5.0007   16.063   5.7264 11.29354 7.602603 
1 1 1   -1    3    1 o   35.375   0.8390   12.705   0.5750   11.782   0.9183   13.301   0.7375   34.297   1.3388   36.453   1.0116 -2.156040 1.678023 
1 1 1   -1    3    2 o  117.997   1.2971  139.100   3.0550  143.011   4.4890  135.726   4.1696  119.538   1.8777  116.457   1.7902 3.080055 2.594287 
1 1 1   -1    3    3 o   18.474   1.4503   3.3343   0.5241   2.4792   0.6901   4.5001   0.8058   15.740   2.1920   21.208   1.8997 -5.467781 2.900663 
1 1 1   -1    3    4 o  177.452   1.8605  315.354   6.6031  316.883   9.3512  313.834   9.3253  177.881   2.6285  177.023   2.6339 0.8581543 3.721088 
1 1 1   -1    3    5 o   50.855   0.9109   26.051   0.9154   24.612   1.3850   27.166   1.2198   49.598   1.3962   52.112   1.1704 -2.514023 1.821883 
1 1 1   -1    3    6 o   63.248   0.9361   40.036   1.1825   42.772   1.6821   37.362   1.6627   65.387   1.2862   61.110   1.3604 4.276768 1.872195 
1 1 1   -1    3    7 o  174.862   1.8545  306.144   6.4855  308.243   9.1786  304.050   9.1650  175.461   2.6156  174.263   2.6297 1.198563 3.708948 
1 1 1   -1    3    8 o  130.545   1.4441  170.539   3.7703  168.776   5.3403  172.292   5.3236  129.872   2.0560  131.219   2.0285 -1.346878 2.888273 
1 1 1   -1    3    9 o  156.794   1.7445  246.101   5.4704  245.537   7.6985  246.675   7.7746  156.614   2.4578  156.975   2.4764 -0.3612061 3.489015 
1 1 1   -1    3   10 o  125.206   1.5139  156.711   3.7863  160.628   5.5198  153.230   5.2033  126.680   2.1787  123.732   2.1027 2.947891 3.027819 
1 1 1   -1    3   11 o  154.774   1.7550  240.027   5.4325  238.850   7.6900  241.199   7.6755  154.394   2.4904  155.153   2.4735 -0.7592773 3.510029 
1 1 1   -1    3   12 f  128.469   1.4981  165.345   3.8489  165.861   5.4833  164.845   5.4039  128.665   2.1308  128.273   2.1064 0.3916626 2.996222 
1 1 1   -1    3   13 o   19.197   3.2077   3.9861   1.3932   0.8693   2.0898   6.4796   1.8692   13.078   5.2468   25.316   3.6917 -12.23753 6.415447 
1 1 1   -1    3   14 o   93.077   1.3362   86.809   2.4807   87.791   3.6531   85.969   3.3795   93.556   1.9523   92.598   1.8248 0.9580688 2.672387 
1 1 1   -1    3   15 o   53.482   1.7149   28.796   1.8326   30.490   2.6129   27.155   2.5710   55.038   2.3737   51.926   2.4757 3.112095 3.429783 
1 1 1   -1    3   16 o   47.055   1.7616   22.525   1.6406   24.439   2.2317   20.275   2.4200   49.281   2.2643   44.828   2.6991 4.452682 3.523114 
1 1 1   -1    3   17 o   40.378   2.3266   16.824   1.8659   15.538   2.7322   17.948   2.5542   38.851   3.5163   41.904   3.0477 -3.053364 4.653265 
1 1 1   -1    4    1 o  110.764   1.1859  122.866   2.6230  131.641   3.7263  114.249   3.6928  114.689   1.6245  106.839   1.7282 7.849777 2.371869 
1 1 1   -1    4    2 o  121.053   1.2938  146.619   3.1323  146.874   4.4448  146.368   4.4149  121.158   1.8343  120.949   1.8251 0.2087631 2.587585 
1 1 1   -1    4    3 o   72.832   1.0774   52.562   1.4659   51.686   1.7725   54.459   2.6077   71.885   1.2329   73.780   1.7672 -1.894806 2.154792 
1 1 1   -1    4    4 o   90.130   1.0238   81.294   1.8448   78.739   2.6087   83.850   2.6093   88.713   1.4703   91.548   1.4251 -2.835213 2.047614 
1 1 1   -1    4    5 o   95.007   1.0811   90.365   2.0533   87.937   2.9201   92.740   2.8877   93.743   1.5575   96.271   1.4998 -2.528427 2.162213 
1 1 1   -1    4    6 o   72.920   0.9671   53.175   1.4102   54.509   2.0190   51.904   1.9705   73.813   1.3676   72.028   1.3679 1.785133 1.934289 
1 1 1   -1    4    7 o   32.374   1.3655   10.803   0.8569   8.1521   1.2552   13.116   1.1726   28.540   2.1991   36.208   1.6193 -7.668255 2.730952 
1 1 1   -1    4    8 o  275.741   2.9520  762.419   16.280  763.713   22.958  761.111   23.088  275.979   4.1594  275.503   4.1901 0.4759216 5.904049 
1 1 1   -1    4    9 o   45.079   1.4495   20.314   1.2883   20.470   2.0008   20.204   1.6838   45.223   2.2121   44.935   1.8736 0.2887611 2.898959 
1 1 1   -1    4   10 o   97.292   1.2948   94.601   2.5167   97.165   3.6635   92.309   3.4633   98.537   1.8589   96.046   1.8029 2.491890 2.589646 
1 1 1   -1    4   11 o  201.121   2.2205  405.798   8.9309  412.443   12.724  399.346   12.538  202.744   3.1380  199.498   3.1424 3.246033 4.440922 
1 1 1   -1    4   12 o  169.702   1.8885  288.843   6.4098  289.155   9.0777  288.533   9.0519  169.793   2.6732  169.611   2.6684 0.1819458 3.777084 
1 1 1   -1    4   13 o   49.297   1.5047   24.414   1.4780   24.057   2.1778   24.719   2.0125   48.955   2.2243   49.640   2.0271 -0.6848793 3.009432 
1 1 1   -1    4   14 o   90.683   1.3235   82.741   2.3886   79.226   3.5122   85.766   3.2581   88.870   1.9760   92.496   1.7612 -3.625244 2.646978 
1 1 1   -1    4   15 o   71.194   1.4176   50.888   2.0140   51.414   2.9549   50.432   2.7522   71.527   2.0656   70.861   1.9420 0.6665421 2.835114 
1 1 1   -1    4   16 o   93.319   1.4219   87.248   2.6472   91.471   3.9150   83.691   3.5931   95.382   2.0523   91.255   1.9687 4.127129 2.843879 
1 1 1   -1    4   17 o   38.340   2.1479   14.779   1.6169   16.874   2.6012   13.460   2.0642   40.442   3.2160   36.239   2.8480 4.202782 4.295744 
1 1 1   -1    5    1 o  138.813   1.4945  192.854   4.1485  188.541   5.8581  197.192   5.8756  137.255   2.1340  140.371   2.0929 -3.115540 2.989016 
1 1 1   -1    5    2 o  144.996   1.5465  210.443   4.4819  219.969   6.3529  201.005   6.3238  148.266   2.1424  141.727   2.2310 6.539063 3.093091 
1 1 1   -1    5    3 o  141.377   1.5149  200.134   4.2811  194.537   6.0892  205.606   6.0201  139.419   2.1838  143.335   2.1000 -3.915955 3.029699 
1 1 1   -1    5    4 o   97.742   1.0915   95.595   2.1336   96.793   3.0160   94.396   3.0186   98.355   1.5332   97.129   1.5539 1.226555 2.182992 
1 1 1   -1    5    5 f  132.050   1.4169  174.508   3.7409  180.526   5.3432  168.722   5.2391  134.283   1.9895  129.817   2.0179 4.466278 2.833729 
1 1 1   -1    5    6 o  126.465   1.3660  160.079   3.4550  160.252   4.8953  159.906   4.8769  126.534   1.9344  126.397   1.9292 0.1363678 2.731949 
1 1 1   -1    5    7 o  170.258   1.8134  290.232   6.1744  292.672   8.6966  287.752   8.7678  170.981   2.5431  169.534   2.5858 1.446609 3.626875 
1 1 1   -1    5    8 o  186.393   2.0137  347.838   7.5059  355.916   10.683  339.962   10.548  188.532   2.8332  184.255   2.8624 4.276535 4.027469 
1 1 1   -1    5    9 o  151.674   1.7136  230.285   5.1973  236.307   7.3859  224.378   7.3149  153.639   2.4036  149.708   2.4430 3.931046 3.427233 
1 1 1   -1    5   10 o   93.316   1.2137   87.061   2.2640   90.997   3.2520   83.359   3.1537   95.361   1.7051   91.271   1.7277 4.090469 2.427380 
1 1 1   -1    5   11 o  184.698   2.0493  342.286   7.5680  347.852   10.646  336.600   10.761  186.224   2.8583  183.172   2.9373 3.052277 4.098522 
1 1 1   -1    5   12 o   57.493   1.3802   33.265   1.5584   32.267   2.4276   33.965   2.0324   56.746   2.1390   58.239   1.7449 -1.493202 2.760401 
1 1 1   -1    5   13 o   70.104   1.7219   50.775   2.2391   53.439   2.7416   45.440   3.8800   73.007   1.8777   67.202   2.8868 5.804161 3.443761 
1 1 1   -1    5   14 o   43.065   1.6583   18.445   1.4121   19.829   2.1975   17.471   1.8430   44.417   2.4737   41.714   2.2091 2.702686 3.316557 
1 1 1   -1    5   15 o   35.961   2.1704   13.044   1.5583   13.583   2.2868   12.576   2.1291   36.647   3.1200   35.275   3.0179 1.371536 4.340772 
1 1 1   -1    5   16 o   31.880   2.4054   10.038   1.4911   11.584   2.4757   9.1579   1.8679   33.707   3.6723   30.053   3.1077 3.654785 4.810803 
1 1 1   -1    6    1 o   83.454   1.1337   70.210   1.5970   68.664   3.2982   70.684   1.8253   82.841   1.9907   84.067   1.0856 -1.226059 2.267456 
1 1 1   -1    6    2 o  126.808   1.3759  160.881   3.4894  162.252   4.9668  159.544   4.9033  127.341   1.9502  126.275   1.9415 1.066719 2.751857 
1 1 1   -1    6    3 o  122.860   1.3242  151.067   3.2534  150.747   4.6346  151.378   4.5682  122.731   1.8881  122.989   1.8571 -0.2581558 2.648368 
1 1 1   -1    6    4 o   17.843   1.6904   3.1079   0.5956   2.6336   0.7741   3.7960   0.9324   16.217   2.3866   19.469   2.3946 -3.252579 3.380818 
1 1 1   -1    6    5 o   82.448   0.9917   68.096   1.6329   71.960   2.3015   64.179   2.3172   84.808   1.3569   80.089   1.4467 4.719131 1.983437 
1 1 1   -1    6    6 o   53.337   1.3337   29.097   1.2351   29.765   1.4365   27.205   2.4184   54.547   1.3168   52.127   2.3198 2.419903 2.667439 
1 1 1   -1    6    7 o  181.856   1.9653  331.175   7.1465  339.856   10.132  322.579   10.082  184.231   2.7498  179.481   2.8086 4.749146 3.930566 
1 1 1   -1    6    8 o   99.440   1.5811   98.027   2.8826  101.323   5.3031   96.645   3.4342  100.598   2.6358   98.282   1.7471 2.315811 3.162250 
1 1 1   -1    6    9 o  147.610   1.6510  218.099   4.8737  221.340   6.9330  214.932   6.8528  148.694   2.3313  146.525   2.3384 2.168762 3.301980 
1 1 1   -1    6   10 f   48.686   1.3627   23.596   1.3136   24.609   2.0226   22.857   1.7276   49.581   2.0397   47.790   1.8075 1.791466 2.725313 
1 1 1   -1    6   11 o  162.554   1.8334  264.817   5.9589  272.970   8.5297  257.044   8.3281  164.998   2.5848  160.110   2.6008 4.888275 3.666763 
1 1 1   -1    6   12 o   27.872   2.3773   7.3879   1.2572   9.1754   2.2408   6.5669   1.5187   30.179   3.7125   25.565   2.9703 4.614004 4.754540 
1 1 1   -1    6   13 o   43.469   1.6108   19.068   1.3704   18.490   2.1564   19.459   1.7750   42.895   2.5136   44.043   2.0151 -1.147995 3.221572 
1 1 1   -1    6   14 o   97.921   1.3377   96.134   2.6189   99.141   3.7598   93.301   3.6499   99.407   1.8911   96.435   1.8924 2.972466 2.675354 
1 1 1   -1    6   15 o   70.219   1.4303   49.559   2.0081   49.158   2.8652   49.946   2.8153   69.935   2.0485   70.503   1.9966 -0.5670471 2.860523 
1 1 1   -1    6   16 o   20.001   3.6108   4.3253   1.4475   4.4122   2.1143   4.2485   1.9858   20.178   5.2061   19.824   5.0047 0.3533211 7.221521 
1 1 1   -1    7    1 o   73.125   1.0435   52.972   1.3026   54.489   2.6802   52.503   1.4905   73.798   1.8159   72.453   1.0286 1.344673 2.087010 
1 1 1   -1    7    2 f   87.555   1.2117   77.481   1.7784   75.282   3.7026   78.141   2.0276   86.726   2.1347   88.385   1.1470 -1.659805 2.423351 
1 1 1   -1    7    3 o   24.107   1.1085   5.9200   0.5248   5.0254   0.7793   6.6624   0.7099   22.409   1.7387   25.806   1.3754 -3.396427 2.216938 
1 1 1   -1    7    4 o  147.636   1.9533  217.705   5.4076  216.358   6.5781  220.514   9.4969  146.988   2.2376  148.285   3.2023 -1.296494 3.906595 
1 1 1   -1    7    5 o  187.229   1.9832  351.260   7.4258  347.422   10.498  355.102   10.505  186.203   2.8191  188.254   2.7901 -2.050598 3.966321 
1 1 1   -1    7    6 o  234.332   2.4745  550.525   11.594  538.530   16.440  562.395   16.354  231.784   3.5464  236.879   3.4519 -5.095062 4.949000 
1 1 1   -1    7    7 o  166.551   1.8132  277.630   6.0389  284.551   8.6052  270.913   8.4769  168.597   2.5520  164.505   2.5765 4.091537 3.626425 
1 1 1   -1    7    8 o  153.645   1.6936  236.232   5.2028  244.116   7.4234  228.621   7.2942  156.165   2.3768  151.126   2.4133 5.039642 3.387182 
1 1 1   -1    7    9 o   71.953   1.1541   51.571   1.6567   56.740   2.4307   47.087   2.2639   75.306   1.6139   68.601   1.6501 6.704567 2.308108 
1 1 1   -1    7   10 o  116.357   1.3621  135.541   3.1696  137.279   4.4716  133.786   4.4933  117.107   1.9092  115.606   1.9434 1.501526 2.724289 
1 1 1   -1    7   11 o   30.458   1.9666   9.1128   1.1849   11.131   1.8264   7.6462   1.5571   33.310   2.7415   27.606   2.8202 5.704121 3.933168 
1 1 1   -1    7   12 f   81.355   1.6198   64.848   2.3400   69.806   4.5816   63.098   2.7218   83.350   2.7484   79.360   1.7149 3.989571 3.239530 
1 1 1   -1    7   13 o   43.718   1.5035   19.098   1.3041   22.724   1.9132   15.952   1.7824   47.585   2.0103   39.852   2.2363 7.732952 3.007065 
1 1 1   -1    7   14 o   51.434   1.6524   26.536   1.6974   27.808   2.4822   25.420   2.3264   52.585   2.3601   50.282   2.3133 2.302952 3.304803 
1 1 1   -1    7   15 o   11.856   3.4618  -0.0779   1.4696  -2.1432   2.1953   1.5993   1.9783   9.6401   4.5181   14.072   5.2463 -4.431450 6.923634 
1 1 1   -1    7   16 o   70.264   1.4563   49.450   2.0396   53.179   3.0411   46.401   2.7498   72.649   2.0930   67.878   2.0255 4.771217 2.912618 
1 1 1   -1    8    1 f   40.729   1.0630   16.426   0.7148   16.899   1.5422   16.297   0.8066   41.092   1.8765   40.365   0.9992 0.7272949 2.125980 
1 1 1   -1    8    2 o  124.815   1.5703  154.625   3.3659  158.608   6.8591  153.361   3.8630  125.827   2.7256  123.803   1.5601 2.024017 3.140535 
1 1 1   -1    8    3 o  117.279   1.5000  137.236   2.9963  138.603   6.1566  136.812   3.4299  117.625   2.6170  116.934   1.4666 0.6912155 2.999963 
1 1 1   -1    8    4 o   33.081   1.1165   10.828   0.7213   10.411   0.9171   11.506   1.1678   32.256   1.4215   33.906   1.7222 -1.649292 2.233083 
1 1 1   -1    8    5 f   24.842   1.3970   6.0023   0.6692   5.5638   0.8291   6.8223   1.1337   23.579   1.7581   26.105   2.1716 -2.525660 2.794009 
1 1 1   -1    8    6 o  269.880   3.5490  724.628   18.088  710.981   22.092  752.383   31.505  266.247   4.1488  273.513   5.7594 -7.266846 7.098082 
1 1 1   -1    8    7 o   97.240   1.1852   94.584   2.3046   95.258   3.2933   93.936   3.2261   97.579   1.6875   96.900   1.6646 0.6788254 2.370358 
1 1 1   -1    8    8 f   80.011   1.1104   64.052   1.7755   63.880   2.5590   64.211   2.4656   79.908   1.6012   80.115   1.5388 -0.2075958 2.220745 
1 1 1   -1    8    9 o   98.193   1.2223   96.457   2.3999   99.500   3.4171   93.496   3.3713   99.721   1.7134   96.664   1.7438 3.056747 2.444665 
1 1 1   -1    8   10 o   80.414   1.1676   64.609   1.8757   66.852   2.7333   62.613   2.5787   81.730   1.6721   79.098   1.6301 2.631744 2.335220 
1 1 1   -1    8   11 o   95.881   1.2640   91.909   2.4216   95.719   3.5192   88.482   3.3373   97.765   1.7998   93.998   1.7752 3.766418 2.527980 
1 1 1   -1    8   12 o   63.876   1.8149   42.254   1.9852   43.532   2.2988   38.507   3.9374   65.911   1.7439   61.841   3.1835 4.069782 3.629817 
1 1 1   -1    8   13 o   34.056   2.7928   11.546   1.6159   11.350   1.8429   12.194   3.3605   33.572   2.7447   34.540   4.8646 -0.9675484 5.585541 
1 1 1   -1    8   14 f   81.608   1.3840   66.786   2.2578   69.616   3.2466   64.135   3.1419   83.282   1.9492   79.934   1.9653 3.348022 2.767976 
1 1 1   -1    8   15 o   42.025   1.9388   17.607   1.6098   19.019   2.5150   16.626   2.0952   43.418   2.8963   40.632   2.5783 2.785633 3.877647 
1 1 1   -1    8   16 f   26.247   3.1313   7.0788   1.5962   8.4608   2.4537   6.0649   2.1017   28.646   4.2828   23.848   4.5693 4.798058 6.262681 
1 1 1   -1    9    1 o   95.242   1.0915   90.764   2.0790   90.845   2.9309   90.682   2.9495   95.285   1.5380   95.199   1.5491 0.8598328E-01 2.182908 
1 1 1   -1    9    2 o   97.642   1.2610   92.897   2.1138  100.351   4.3634   90.611   2.4162  100.114   2.1792   95.170   1.2694 4.943848 2.521998 
1 1 1   -1    9    3 o  122.240   1.5675  149.234   3.2630  150.407   6.7027  148.870   3.7356  122.509   2.7356  121.971   1.5313 0.5374908 3.135034 
1 1 1   -1    9    4 o   44.925   1.2946   20.633   0.8570   19.564   2.1006   20.846   0.9386   44.199   2.3763   45.652   1.0280 -1.452213 2.589143 
1 1 1   -1    9    5 o  238.769   2.5231  571.939   12.042  558.653   17.184  584.758   16.880  236.030   3.6403  241.508   3.4946 -5.477905 5.046177 
1 1 1   -1    9    6 o  118.281   1.3731  140.278   3.2414  131.431   4.6231  148.833   4.5460  114.603   2.0170  121.960   1.8637 -7.357605 2.746236 
1 1 1   -1    9    7 o  288.968   4.5093  841.230   25.994  833.393   38.047  848.091   35.598  287.631   6.6138  290.305   6.1312 -2.674042 9.018561 
1 1 1   -1    9    8 o  117.853   2.0164  139.077   4.7510  139.866   6.8235  138.336   6.6190  118.175   2.8870  117.531   2.8159 0.6439667 4.032863 
1 1 1   -1    9    9 o   60.866   2.0005   37.111   2.4337   37.261   3.3851   36.951   3.5013   60.995   2.7749   60.737   2.8823 0.2576256 4.000981 
1 1 1   -1    9   10 o  159.842   2.1661  250.299   6.4867  239.960   7.8224  273.063   11.607  154.753   2.5274  164.930   3.5187 -10.17653 4.332291 
1 1 1   -1    9   11 o   42.410   2.0977   16.324   1.4809   15.095   1.6540   21.291   3.3254   38.812   2.1308   46.008   3.6139 -7.196003 4.195302 
1 1 1   -1    9   12 f   48.377   2.1660   23.951   1.6828   24.214   1.8900   22.941   3.6967   49.137   1.9232   47.617   3.8818 1.520412 4.332072 
1 1 1   -1    9   13 o   16.441   3.5594   3.0570   1.4528   4.2966   1.6167  -2.1465   3.3122   20.218   4.1408   12.665   5.7906 7.553072 7.118758 
1 1 1   -1    9   14 o   58.826   2.4501   35.145   2.8474   34.001   4.3403   36.010   3.7728   57.927   3.7464   59.726   3.1584 -1.799767 4.900106 
1 1 1   -1    9   15 o   51.155   2.0868   25.617   2.0188   24.060   2.4484   28.923   3.5678   48.874   2.5048   53.437   3.3383 -4.562920 4.173555 
1 1 1   -1    9   16 o   27.464   5.3975   8.4063   3.1943   5.4421   4.4408   11.584   4.5982   22.826   7.9328   32.101   7.3215 -9.275404 10.79508 
1 1 1   -1   10    1 o  448.583   4.8938  2038.96   43.898  1993.05   61.945  2085.29   62.219  443.455   6.9843  453.710   6.8567 -10.25485 9.787500 
1 1 1   -1   10    2 o   60.926   1.0402   35.141   1.0551   40.803   2.3139   33.655   1.1855   63.847   1.8120   58.004   1.0219 5.842564 2.080332 
1 1 1   -1   10    3 o  100.216   1.3473   99.741   2.2635  101.980   4.7727   99.091   2.5710  100.910   2.3648   99.522   1.2917 1.388023 2.694582 
1 1 1   -1   10    4 o   59.135   1.1629   34.309   1.0413   36.044   2.5311   33.956   1.1424   60.005   2.1091   58.265   0.9804 1.740040 2.325824 
1 1 1   -1   10    5 o  219.473   2.7762  477.017   10.225  493.988   21.588  472.109   11.609  221.801   4.8665  217.145   2.6732 4.655380 5.552378 
1 1 1   -1   10    6 o  280.892   3.7426  782.385   19.415  818.888   35.348  766.615   23.233  285.294   6.1949  276.491   4.2014 8.803070 7.485267 
1 1 1   -1   10    7 o   77.196   1.8126   59.596   2.7926   60.625   4.0994   58.705   3.8146   77.815   2.6341   76.578   2.4907 1.237450 3.625186 
1 1 1   -1   10    8 o  164.575   2.6063  271.591   8.5785  270.820   12.116  272.366   12.147  164.340   3.6863  164.809   3.6853 -0.4685516 5.212525 
1 1 1   -1   10    9 o  164.480   2.6275  271.272   8.6361  274.859   12.509  268.005   11.937  165.510   3.7790  163.451   3.6517 2.058670 5.255062 
1 1 1   -1   10   10 o  173.221   2.7585  301.753   9.5528  302.360   13.329  301.111   13.698  173.414   3.8432  173.027   3.9583 0.3869019 5.517051 
1 1 1   -1   10   11 o   56.242   2.1441   31.493   2.4015   28.900   3.2209   34.740   3.6035   53.658   3.0014   58.826   3.0629 -5.167793 4.288294 
1 1 1   -1   10   12 f   87.733   2.0507   77.502   3.5964   80.750   5.1076   74.308   5.0649   89.566   2.8513   85.900   2.9482 3.666382 4.101389 
1 1 1   -1   10   13 o  105.169   2.1190  111.391   4.4555  115.255   6.3345  107.607   6.2682  106.983   2.9605  103.355   3.0324 3.627991 4.237907 
1 1 1   -1   10   14 o   39.684   3.0606   16.057   2.4166   13.954   3.3492   18.342   3.4902   36.937   4.5337   42.431   4.1128 -5.494423 6.121242 
1 1 1   -1   10   15 o   83.039   2.2512   70.011   3.7304   68.427   5.4226   71.435   5.1399   82.102   3.3024   83.976   3.0604 -1.873222 4.502388 
1 1 1   -1   10   16 o   55.472   2.6936   31.520   2.9814   33.381   4.1723   29.578   4.2618   57.199   3.6472   53.745   3.9648 3.453548 5.387221 
1 1 1   -1   11    1 o   29.164   1.3257   8.4733   0.7637   8.7632   1.1851   8.2675   0.9987   29.586   2.0028   28.741   1.7374 0.8449650 2.651377 
1 1 1   -1   11    2 o  108.515   1.4291  118.271   2.6812  117.106   5.3623  118.659   3.0960  108.129   2.4796  108.902   1.4214 -0.7731171 2.858127 
1 1 1   -1   11    3 o   20.331   2.5095   3.8979   0.7208   4.7314   1.9022   3.7581   0.7789   21.285   4.5990   19.376   2.0099 1.908207 5.018968 
1 1 1   -1   11    4 o   49.523   1.5496   23.621   0.9180   25.723   2.9740   23.400   0.9651   50.676   2.9343   48.369   0.9976 2.307213 3.099247 
1 1 1   -1   11    5 o   58.324   1.5443   33.428   1.2636   34.917   3.3692   33.184   1.3631   59.048   2.8529   57.599   1.1833 1.449451 3.088554 
1 1 1   -1   11    6 o   92.683   1.5136   87.602   2.5571   81.941   4.6318   90.084   3.0668   90.474   2.5598   94.893   1.6159 -4.418701 3.027142 
1 1 1   -1   11    7 o   75.682   1.8344   57.296   2.7747   58.622   4.0128   56.081   3.8410   76.520   2.6221   74.845   2.5660 1.674553 3.668719 
1 1 1   -1   11    8 o   80.324   1.8290   64.610   2.9368   64.434   4.2183   64.775   4.0910   80.216   2.6293   80.431   2.5432 -0.2153397 3.658030 
1 1 1   -1   11    9 o  110.752   1.9922  122.912   4.4125  124.738   6.2865  121.139   6.1950  111.562   2.8175  109.941   2.8174 1.621086 3.984486 
1 1 1   -1   11   10 o   53.022   2.2098   28.181   2.3271   23.878   3.2118   32.937   3.3764   48.756   3.2938   57.288   2.9469 -8.531517 4.419635 
1 1 1   -1   11   11 o   16.758   4.5667   1.8522   2.1525   1.3042   2.8620   2.5658   3.2659   15.479   6.1664   18.037   6.7375 -2.557625 9.133396 
1 1 1   -1   11   12 o   82.517   1.9547   69.208   3.1827   74.073   4.2657   63.099   4.7800   85.868   2.4839   79.166   3.0190 6.702187 3.909478 
1 1 1   -1   11   13 o   32.237   4.2788   10.946   2.6542   10.575   4.1253   11.208   3.4672   31.366   6.7687   33.109   5.2360 -1.743608 8.557547 
1 1 1   -1   11   14 o   61.634   2.5080   39.716   2.9858   44.803   3.9244   32.725   4.6008   66.601   2.9462   56.667   4.0594 9.933567 5.015917 
1 1 1   -1   11   15 o   72.184   2.3101   52.788   3.3267   52.764   4.8784   52.808   4.5484   72.135   3.3814   72.232   3.1484 -0.9683990E-01 4.620243 
1 1 1   -1   11   16 o   28.629   4.8116   9.3053   2.7414   11.113   3.8168   7.3792   3.9401   31.749   6.2331   25.510   7.3317 6.238461 9.623158 
1 1 1   -1   12    1 o   42.896   1.0786   18.315   0.9216   16.160   1.2582   20.810   1.3537   40.187   1.5655   45.605   1.4842 -5.418530 2.157170 
1 1 1   -1   12    2 o   22.299   2.1438   4.2314   0.7787   6.3643   1.8505   3.7723   0.8584   25.188   3.6734   19.411   2.2112 5.776264 4.287525 
1 1 1   -1   12    3 o  130.716   1.7313  169.245   3.7747  174.378   8.0305  167.790   4.2767  131.933   3.0434  129.499   1.6512 2.433701 3.462504 
1 1 1   -1   12    4 o   41.161   1.9873   16.503   1.3041   17.739   2.9812   16.210   1.4502   42.072   3.5429   40.250   1.8015 1.821999 3.974653 
1 1 1   -1   12    5 o  132.206   1.8174  177.378   3.9948  170.622   8.3914  179.358   4.5425  130.518   3.2147  133.895   1.6963 -3.376877 3.634778 
1 1 1   -1   12    6 o   76.315   1.4648   60.072   1.6964   55.557   3.9818   61.073   1.8751   74.490   2.6727   78.139   1.1999 -3.649208 2.929672 
1 1 1   -1   12    7 o   87.695   1.8697   76.932   3.2776   79.629   4.7242   74.428   4.5510   89.175   2.6488   86.214   2.6394 2.961296 3.739329 
1 1 1   -1   12    8 o   81.937   1.8483   67.233   3.0277   67.074   4.3399   67.385   4.2259   81.841   2.6514   82.034   2.5757 -0.1928711 3.696538 
1 1 1   -1   12    9 o   74.277   1.8449   55.230   2.7393   57.306   3.9450   53.296   3.8066   75.624   2.6083   72.930   2.6098 2.693985 3.689715 
1 1 1   -1   12   10 o   70.926   1.9373   50.710   2.7336   55.973   3.8332   45.263   3.8994   74.703   2.5656   67.148   2.9036 7.554840 3.874693 
1 1 1   -1   12   11 o   84.466   1.9046   71.637   3.2110   70.857   4.3920   72.534   4.7062   83.984   2.6148   84.948   2.7700 -0.9643707 3.809229 
1 1 1   -1   12   12 o   59.719   2.0836   35.862   2.4742   35.201   3.3118   36.698   3.7222   59.120   2.8009   60.318   3.0855 -1.198456 4.167179 
1 1 1   -1   12   13 o   43.119   2.9651   18.966   2.5269   15.411   3.5150   22.768   3.6351   38.867   4.5219   47.372   3.8368 -8.505665 5.930280 
1 1 1   -1   12   14 o   50.698   2.9290   26.575   2.9298   22.978   4.2963   29.702   4.0056   47.346   4.5371   54.050   3.7055 -6.704075 5.857971 
1 1 1   -1   12   15 f   25.353   5.4544   6.8561   2.9407   8.6656   4.8201   5.7833   3.7114   27.662   8.1611   23.044   7.2387 4.617489 10.90878 
1 1 1   -1   12   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13    1 o  127.641   1.4304  162.975   3.6502  160.072   5.0798  166.072   5.2485  126.468   2.0083  128.815   2.0372 -2.346878 2.860726 
1 1 1   -1   13    2 o  121.424   1.6145  146.933   3.2941  148.767   6.9062  146.393   3.7479  121.881   2.8332  120.967   1.5491 0.9146805 3.229026 
1 1 1   -1   13    3 o   95.413   1.4349   90.135   2.1954   92.721   4.9282   89.495   2.4521   96.237   2.5605   94.588   1.2962 1.649010 2.869871 
1 1 1   -1   13    4 o  195.786   2.5971  391.208   8.5682  371.053   17.591  397.478   9.8107  192.302   4.5738  199.270   2.4616 -6.968887 5.194175 
1 1 1   -1   13    5 o   94.504   1.4313   87.063   2.1752   93.283   4.9122   85.546   2.4260   96.530   2.5444   92.477   1.3117 4.052879 2.862585 
1 1 1   -1   13    6 o   62.366   1.6271   42.526   1.3862   34.152   3.5622   44.020   1.5048   58.393   3.0502   66.340   1.1341 -7.947136 3.254220 
1 1 1   -1   13    7 o   75.675   1.8867   57.315   2.8539   58.350   4.1197   56.360   3.9573   76.331   2.6986   75.020   2.6375 1.310806 3.773444 
1 1 1   -1   13    8 o   45.668   2.4291   20.859   2.2073   23.964   3.2113   18.077   3.0391   48.886   3.2844   42.449   3.5797 6.437641 4.858192 
1 1 1   -1   13    9 o  135.071   2.2399  183.022   6.0494  188.561   8.6620  177.749   8.4520  137.066   3.1598  133.076   3.1756 3.990005 4.479834 
1 1 1   -1   13   10 o   56.129   2.0838   31.707   2.3327   29.785   3.3535   33.509   3.2470   54.467   3.0784   57.791   2.8093 -3.323994 4.167558 
1 1 1   -1   13   11 o   25.971   4.3570   7.2873   2.4150   3.4708   3.5262   10.659   3.3142   19.635   7.0443   32.306   5.1294 -12.67044 8.713957 
1 1 1   -1   13   12 o   34.923   3.1041   12.259   2.1548   11.035   2.8628   13.859   3.2727   32.943   4.3452   36.904   4.4341 -3.961647 6.208196 
1 1 1   -1   13   13 o   85.160   2.2134   72.852   3.7476   76.257   5.6647   70.202   4.9976   86.888   3.2598   83.432   2.9950 3.455849 4.426762 
1 1 1   -1   13   14 o   94.817   2.4149   91.289   4.5618   99.808   6.4252   82.631   6.4779   99.351   3.2336   90.283   3.5876 9.067902 4.829776 
1 1 1   -1   13   15 o   93.328   2.2755   88.623   4.2354   88.984   6.2311   88.312   5.7745   93.445   3.3341   93.211   3.0975 0.2345047 4.550907 
1 1 1   -1   14    1 o  152.354   1.6778  232.317   5.1121  229.750   7.1853  234.948   7.2747  151.501   2.3714  153.206   2.3742 -1.704102 3.355602 
1 1 1   -1   14    2 o  169.850   2.2588  287.124   7.2100  294.485   12.647  283.579   8.7758  171.402   3.6893  168.298   2.6072 3.103897 4.517580 
1 1 1   -1   14    3 o   33.740   2.2585   11.301   1.2713   11.586   2.7002   11.220   1.4410   33.995   3.9715   33.484   2.1517 0.5105667 4.516981 
1 1 1   -1   14    4 o  102.335   1.5810  109.806   2.6630   96.036   5.5304  113.962   3.0384   97.934   2.8235  106.736   1.4233 -8.801132 3.161974 
1 1 1   -1   14    5 o   19.561   3.4647   4.0589   1.0203   3.2183   2.8767   4.1798   1.0912   18.689   6.3943   20.432   2.6704 -1.742937 6.929491 
1 1 1   -1   14    6 o   23.129   3.5286   7.0525   1.3648   2.4323   3.0595   8.2003   1.5249   17.642   6.5349   28.616   2.6645 -10.97444 7.057173 
1 1 1   -1   14    7 o  161.324   2.6123  261.318   8.4158  252.293   12.103  269.768   11.711  158.609   3.8153  164.039   3.5694 -5.430420 5.224674 
1 1 1   -1   14    8 o  198.199   3.1408  395.041   12.444  396.466   17.901  393.709   17.310  198.527   4.5085  197.870   4.3741 0.6573029 6.281685 
1 1 1   -1   14    9 o  121.027   2.1206  147.103   5.1299  144.575   7.3433  149.513   7.1695  120.002   3.0596  122.053   2.9370 -2.050980 4.241169 
1 1 1   -1   14   10 o   61.043   1.9864   37.401   2.4243   38.035   3.4847   36.806   3.3748   61.542   2.8312   60.543   2.7871 0.9986916 3.972840 
1 1 1   -1   14   11 o   49.963   2.3254   25.332   2.3078   27.794   3.2005   22.665   3.3309   52.538   3.0459   47.389   3.5145 5.149055 4.650718 
1 1 1   -1   14   12 o   93.099   2.0245   87.149   3.7652   88.956   5.4819   85.536   5.1804   94.001   2.9159   92.198   2.8094 1.802948 4.049096 
1 1 1   -1   14   13 o   19.300   5.3773   2.3387   3.0486   1.2302   4.0396   3.8054   4.6466   17.364   7.1714   21.236   8.0145 -3.872066 10.75456 
1 1 1   -1   14   14 o   40.982   3.8879   16.667   3.1123   21.728   5.0976   13.659   3.9298   45.695   5.5779   36.269   5.4176 9.425484 7.775823 
1 1 1   -1   14   15 o   50.465   2.8862   26.060   2.9065   27.600   4.2914   24.755   3.9504   51.818   4.1409   49.113   4.0218 2.705227 5.772491 
1 1 1   -1   15    1 o   91.618   1.1985   83.936   2.1949   82.802   3.0468   85.159   3.1647   90.975   1.6745   92.260   1.7151 -1.284927 2.396970 
1 1 1   -1   15    2 o  219.796   3.0153  489.064   12.281  472.066   21.783  496.986   14.870  216.852   5.0226  222.741   3.3380 -5.889832 6.030595 
1 1 1   -1   15    3 o  136.809   1.8440  188.608   4.3251  184.992   8.7375  189.781   4.9777  135.894   3.2148  137.723   1.8071 -1.829391 3.687936 
1 1 1   -1   15    4 o   85.112   1.4466   72.880   2.0056   71.825   4.3610   73.163   2.2586   84.701   2.5744   85.522   1.3205 -0.8212814 2.893258 
1 1 1   -1   15    5 o  133.180   1.8590  179.157   4.0879  174.827   8.7020  180.383   4.6306  132.090   3.2940  134.270   1.7244 -2.179688 3.718019 
1 1 1   -1   15    6 o  129.961   1.7830  170.821   3.8439  166.044   8.1217  172.199   4.3635  128.732   3.1545  131.189   1.6631 -2.456924 3.566041 
1 1 1   -1   15    7 o   95.555   1.9075   91.397   3.6425   93.402   5.2784   89.574   5.0328   96.552   2.7335   94.558   2.6612 1.994408 3.814948 
1 1 1   -1   15    8 o   16.745   4.1968   2.4387   1.7114   2.4015   2.1372   2.5051   2.8572   16.104   5.5115   17.386   6.3306 -1.282164 8.393601 
1 1 1   -1   15    9 o   69.201   1.8733   48.049   2.5731   47.967   3.8826   48.114   3.4361   69.135   2.8080   69.268   2.4803 -0.1328583 3.746546 
1 1 1   -1   15   10 o   78.909   1.8627   62.451   2.9371   65.749   4.2554   59.451   4.0589   80.895   2.6302   76.922   2.6383 3.973305 3.725415 
1 1 1   -1   15   11 o   57.644   2.1011   33.503   2.4197   33.808   3.3547   33.172   3.4936   57.929   2.8955   57.359   3.0454 0.5700035 4.202184 
1 1 1   -1   15   12 o   22.288   5.1826   4.6357   2.7840   2.3660   3.7456   7.4375   4.1617   18.324   7.1210   26.252   7.5317 -7.928089 10.36514 
1 1 1   -1   15   13 o   52.580   3.1471   28.197   3.3024   29.548   4.8675   27.044   4.4954   53.723   4.5302   51.438   4.3697 2.285141 6.294229 
1 1 1   -1   15   14 o   43.668   3.3330   19.516   2.9053   20.844   4.2714   18.374   3.9634   45.037   4.7421   42.298   4.6850 2.738518 6.666061 
1 1 1   -1   15   15 o   15.404   4.7031  -1.3565   2.9550   2.4908   3.9130  -6.4628   4.5080   18.397   7.2475   12.410   5.9960 5.986674 9.406277 
1 1 1   -1   16    1 o  248.453   2.6867  618.972   13.346  610.741   19.036  626.930   18.717  246.818   3.8563  250.087   3.7421 -3.268250 5.373491 
1 1 1   -1   16    2 o   72.934   1.4807   54.589   1.9199   50.251   3.6086   56.302   2.2674   70.848   2.5467   75.019   1.5112 -4.171577 2.961358 
1 1 1   -1   16    3 o   63.267   1.7542   42.171   1.6253   37.026   3.9335   43.231   1.7848   60.794   3.2351   65.740   1.3575 -4.945641 3.508382 
1 1 1   -1   16    4 o   97.557   1.5460   95.821   2.4698   94.272   5.3291   96.245   2.7873   97.027   2.7462   98.086   1.4208 -1.059570 3.091973 
1 1 1   -1   16    5 f   96.275   1.5684   94.782   2.4214   89.442   5.3174   96.179   2.7198   94.498   2.8135   98.052   1.3869 -3.554070 3.136778 
1 1 1   -1   16    6 o   92.081   1.5101   85.732   2.2179   83.452   4.9451   86.306   2.4814   91.279   2.7088   92.883   1.3358 -1.604202 3.020239 
1 1 1   -1   16    7 o  175.027   2.4516  311.074   7.8360  298.400   14.239  316.581   9.3851  172.309   4.1317  177.744   2.6401 -5.435394 4.903178 
1 1 1   -1   16    8 o  122.120   2.1353  149.651   5.2118  151.035   7.5257  148.376   7.2246  122.654   3.0679  121.585   2.9710 1.069420 4.270675 
1 1 1   -1   16    9 o  110.126   2.0092  121.752   4.4237  120.536   6.3238  122.917   6.1905  109.581   2.8855  110.671   2.7968 -1.089600 4.018445 
1 1 1   -1   16   10 o   40.210   2.6652   16.451   2.1306   14.773   3.0633   18.024   2.9653   38.181   4.0116   42.240   3.5101 -4.058430 5.330473 
1 1 1   -1   16   11 o   18.930   4.7840   3.2654   2.2873   2.8525   3.4891   3.5765   3.0289   18.642   6.9639   19.218   6.5612 -0.5760345 9.567925 
1 1 1   -1   16   12 f   16.629   5.0810  -1.0424   3.0068  -2.7548   3.7080   2.2460   5.1384   13.083   6.0404   20.175   8.1718 -7.091922 10.16193 
1 1 1   -1   16   13 o   79.504   2.2779   63.993   3.6155   64.279   4.9724   63.672   5.2666   79.723   3.1185   79.286   3.3213 0.4374237 4.555879 
1 1 1   -1   16   14 o   57.710   2.9727   33.974   3.3437   35.669   5.4209   32.932   4.2482   58.691   4.6182   56.728   3.7443 1.962402 5.945348 
1 1 1   -1   16   15 o   18.537   4.9493   3.6838   2.5042   3.5132   3.7577   3.8202   3.3588   18.448   7.1401   18.626   6.8558 -0.1778889 9.898641 
1 1 1   -1   17    1 o  108.644   1.3402  118.117   2.9119  116.823   4.1281  119.398   4.1081  108.051   1.9102  109.236   1.8804 -1.185593 2.680464 
1 1 1   -1   17    2 o   52.148   1.3266   27.211   1.3812   25.107   1.9341   29.400   1.9731   50.091   1.9306   54.206   1.8200 -4.115051 2.653252 
1 1 1   -1   17    3 o   99.597   1.5777  102.478   2.5795   93.724   5.4425  105.015   2.9294   96.738   2.8130  102.456   1.4296 -5.719032 3.155472 
1 1 1   -1   17    4 o   92.311   1.5084   84.578   2.2811   86.541   4.9676   84.054   2.5679   92.960   2.6719   91.663   1.4007 1.297684 3.016784 
1 1 1   -1   17    5 f  163.419   2.1929  272.105   6.0276  259.232   12.422  276.070   6.8935  160.759   3.8636  166.080   2.0754 -5.320633 4.385708 
1 1 1   -1   17    6 o  118.859   1.6732  141.975   3.3064  140.644   6.9973  142.357   3.7516  118.446   2.9538  119.272   1.5727 -0.8252640 3.346378 
1 1 1   -1   17    7 o  159.367   2.2625  257.651   6.5578  248.439   12.015  261.559   7.8262  157.186   3.8220  161.549   2.4222 -4.362854 4.524950 
1 1 1   -1   17    8 o  130.868   2.2310  172.257   5.8314  164.905   8.3388  179.294   8.1579  128.113   3.2545  133.623   3.0526 -5.510117 4.462049 
1 1 1   -1   17    9 o   56.054   2.1413   31.620   2.3814   37.108   3.4371   26.554   3.3024   60.754   2.8287   51.353   3.2154 9.401176 4.282558 
1 1 1   -1   17   10 o   93.183   1.8886   87.425   3.5154   83.842   5.0239   90.862   4.9207   91.295   2.7515   95.072   2.5879 -3.777527 3.777242 
1 1 1   -1   17   11 o   51.232   2.9365   26.547   3.0039   25.595   4.1075   27.641   4.4043   50.258   4.0864   52.206   4.2182 -1.947968 5.873005 
1 1 1   -1   17   12 o   67.271   2.4979   45.900   3.3506   46.237   4.5753   45.510   4.9204   67.574   3.3854   66.967   3.6737 0.6075287 4.995706 
1 1 1   -1   17   13 o  136.845   2.6382  190.799   7.2036  182.668   10.400  198.298   9.9875  133.943   3.8822  139.747   3.5734 -5.803482 5.276428 
1 1 1   -1   17   14 o   73.018   2.4135   54.303   3.5213   55.641   5.1132   53.097   4.8564   73.853   3.4618   72.184   3.3639 1.668297 4.826968 
1 1 1   -1   18    1 o  157.010   1.7574  247.205   5.5076  230.019   7.8078  264.226   7.7703  151.563   2.5758  162.458   2.3915 -10.89436 3.514790 
1 1 1   -1   18    2 o  238.322   2.6175  569.384   12.473  577.090   17.897  562.108   17.392  239.883   3.7303  236.760   3.6729 3.123901 5.234982 
1 1 1   -1   18    3 o  186.043   2.3965  350.341   7.6990  340.057   15.345  353.800   8.9003  184.094   4.1677  187.993   2.3672 -3.898987 4.793042 
1 1 1   -1   18    4 o   94.888   1.5282   90.246   2.3944   89.910   5.1236   90.341   2.7083   94.748   2.7038   95.027   1.4250 -0.2794495 3.056333 
1 1 1   -1   18    5 f   32.969   2.5557   11.153   1.1634   10.573   3.0830   11.249   1.2563   32.414   4.7557   33.524   1.8737 -1.109444 5.111474 
1 1 1   -1   18    6 o   76.507   1.5006   60.013   1.7242   56.527   4.1192   60.753   1.8985   75.089   2.7429   77.925   1.2181 -2.835915 3.001197 
1 1 1   -1   18    7 o   99.800   1.6008  103.335   2.5011   94.223   5.6164  105.589   2.7933   96.887   2.8984  102.714   1.3598 -5.827469 3.201547 
1 1 1   -1   18    8 f  121.313   2.1193  147.871   5.1406  145.574   7.3196  150.108   7.2211  120.375   3.0403  122.251   2.9534 -1.876152 4.238647 
1 1 1   -1   18    9 o   93.954   1.9472   88.800   3.6576   87.728   5.0939   89.941   5.2552   93.374   2.7277   94.533   2.7795 -1.159439 3.894367 
1 1 1   -1   18   10 o   51.208   2.1958   26.496   2.2447   25.581   3.2382   27.343   3.1145   50.339   3.2164   52.077   2.9903 -1.738503 4.391695 
1 1 1   -1   18   11 o   78.640   2.2889   62.381   3.5943   57.633   4.9762   67.560   5.1971   75.502   3.2954   81.778   3.1775 -6.275635 4.577827 
1 1 1   -1   18   12 f   74.440   2.3563   55.836   3.4985   51.356   4.7524   61.136   5.1693   71.196   3.3375   77.683   3.3271 -6.487206 4.712614 
1 1 1   -1   18   13 o   58.141   2.6885   34.240   3.1173   32.293   4.2181   36.583   4.6274   56.344   3.7431   59.938   3.8602 -3.593987 5.376981 
1 1 1   -1   18   14 o   42.790   3.4142   18.944   2.9149   19.244   4.2856   18.686   3.9763   43.059   4.9764   42.521   4.6757 0.5376930 6.828354 
1 1 1   -1   19    1 o  245.554   2.7656  604.738   13.581  595.199   19.154  614.383   19.260  243.603   3.9314  247.505   3.8908 -3.902206 5.531155 
1 1 1   -1   19    2 o   84.156   1.2838   70.725   2.1586   66.970   2.9787   74.878   3.1325   81.808   1.8206   86.503   1.8106 -4.695450 2.567667 
1 1 1   -1   19    3 o  182.561   2.3876  335.067   7.4819  332.459   15.129  335.911   8.6084  181.963   4.1570  183.159   2.3500 -1.196381 4.775287 
1 1 1   -1   19    4 f   53.096   1.7326   28.953   1.3797   27.167   3.2983   29.331   1.5190   52.048   3.1686   54.143   1.4027 -2.095058 3.465171 
1 1 1   -1   19    5 o  116.607   1.6484  135.792   3.2230  136.992   6.7702  135.440   3.6650  116.882   2.8962  116.331   1.5752 0.5509720 3.296847 
1 1 1   -1   19    6 o   33.794   2.8612   13.831   1.1664   9.0071   3.0988   14.627   1.2590   29.364   5.4802   38.224   1.6468 -8.859278 5.722301 
1 1 1   -1   19    7 o  108.348   1.7058  124.163   2.9198  107.168   6.3829  128.660   3.2834  103.318   3.0890  113.379   1.4480 -10.06148 3.411523 
1 1 1   -1   19    8 o   53.468   2.2424   29.451   2.3228   21.283   3.3066   37.409   3.2638   45.925   3.6000   61.010   2.6748 -15.08533 4.484900 
1 1 1   -1   19    9 o   47.896   2.3279   23.241   2.2195   21.073   3.1797   25.301   3.0995   45.683   3.4802   50.108   3.0928 -4.424919 4.655881 
1 1 1   -1   19   10 o   44.413   3.2553   20.031   2.8894   19.014   4.0130   21.125   4.1636   43.238   4.6406   45.588   4.5666 -2.349617 6.510679 
1 1 1   -1   19   11 o   39.888   3.5969   16.299   2.8623   16.086   3.9023   16.546   4.2113   39.638   4.9225   40.138   5.2460 -0.4998398 7.193821 
1 1 1   -1   19   12 o   56.235   2.8784   31.828   3.1723   23.881   4.2637   41.682   4.7479   48.372   4.4072   64.098   3.7036 -15.72533 5.756763 
1 1 1   -1   19   13 o   19.704   5.1587   3.6071   2.7027   3.9190   3.6162   3.2123   4.0678   19.966   7.1365   19.443   7.4512 0.5229149 10.31749 
1 1 1   -1   19   14 o   37.960   3.5334   15.930   2.6406   17.784   3.6061   13.786   3.8776   40.717   4.4283   35.203   5.5074 5.513336 7.066883 
1 1 1   -1   20    1 o  109.252   1.4022  119.588   3.0552  118.025   4.4767  120.951   4.1799  108.579   2.0615  109.926   1.9013 -1.346817 2.804380 
1 1 1   -1   20    2 o   87.035   1.5697   75.643   2.5410   76.433   4.5301   75.280   3.0692   87.344   2.5933   86.726   1.7695 0.6176147 3.139452 
1 1 1   -1   20    3 o  117.721   1.7601  139.516   3.4542  137.604   7.2739  140.074   3.9250  117.138   3.1048  118.305   1.6589 -1.166458 3.520194 
1 1 1   -1   20    4 o  157.486   2.1104  251.225   5.6002  244.266   11.570  253.354   6.3998  155.914   3.7104  159.058   2.0118 -3.144348 4.220742 
1 1 1   -1   20    5 o  152.000   2.0310  234.308   5.2390  227.179   10.706  236.553   6.0075  150.321   3.5609  153.678   1.9546 -3.357132 4.062094 
1 1 1   -1   20    6 o   77.948   1.4816   60.839   1.7903   60.921   4.1722   60.820   1.9820   77.934   2.6767   77.961   1.2712 -0.2652740E-01 2.963219 
1 1 1   -1   20    7 o   38.285   2.1377   14.017   1.1016   15.757   3.1357   13.772   1.1766   39.491   3.9701   37.080   1.5866 2.411682 4.275388 
1 1 1   -1   20    8 o   66.867   1.9389   45.089   2.5860   42.260   3.7106   47.762   3.6059   64.804   2.8629   68.929   2.6156 -4.125008 3.877843 
1 1 1   -1   20    9 o   55.410   2.8012   31.148   3.1025   32.175   4.3704   30.104   4.4049   56.348   3.8781   54.472   4.0433 1.875240 5.602428 
1 1 1   -1   20   10 o   32.346   4.4238   11.103   2.7907   8.5307   3.8754   13.874   4.0221   27.996   6.9458   36.695   5.4804 -8.699303 8.847516 
1 1 1   -1   20   11 o   29.814   4.6888   9.8176   2.8103   12.701   3.8463   6.5148   4.1163   35.032   5.4896   24.596   7.6028 10.43683 9.377512 
1 1 1   -1   20   12 o   56.642   2.7323   32.594   3.0884   30.084   4.2157   35.501   4.5372   54.294   3.8823   58.990   3.8458 -4.696247 5.464625 
1 1 1   -1   20   13 o   30.196   4.9597   10.363   3.0512   6.9904   4.5345   13.153   4.1246   25.096   8.0160   35.296   5.8429 -10.20047 9.919425 
1 1 1   -1   21    1 o  149.380   1.7728  223.585   5.2962  223.610   7.5274  223.560   7.4530  149.387   2.5194  149.373   2.4948 0.1371765E-01 3.545614 
1 1 1   -1   21    2 o   49.879   1.9455   25.819   1.8013   22.481   3.0925   27.534   2.2160   47.327   3.2672   52.432   2.1132 -5.105461 3.891039 
1 1 1   -1   21    3 o   23.831   3.4382   5.5768   1.4100   6.4144   2.8818   5.3132   1.6167   24.668   5.9099   22.994   3.5156 1.673548 6.876469 
1 1 1   -1   21    4 o   86.192   1.5414   75.894   2.2017   71.860   4.6260   77.075   2.5034   84.631   2.7331   87.753   1.4264 -3.121925 3.082877 
1 1 1   -1   21    5 o   33.716   2.8373   13.739   1.2169   8.8688   3.0313   14.674   1.3287   29.148   5.4026   38.283   1.7354 -9.134399 5.674509 
1 1 1   -1   21    6 o   34.715   2.6223   14.096   1.1970   9.6824   3.0669   14.889   1.3001   30.878   4.9661   38.552   1.6862 -7.674236 5.244551 
1 1 1   -1   21    7 o   73.429   1.5427   56.123   1.6737   51.194   4.0439   57.142   1.8386   71.312   2.8354   75.546   1.2169 -4.233749 3.085479 
1 1 1   -1   21    8 o   89.769   1.8859   81.027   3.3830   83.227   4.9083   79.036   4.6692   90.921   2.6992   88.616   2.6345 2.304947 3.771784 
1 1 1   -1   21    9 o   26.683   5.0884   7.6769   2.7769   7.8577   3.8791   7.4868   3.9771   26.991   7.0929   26.375   7.2977 0.6165161 10.17674 
1 1 1   -1   21   10 o   55.180   2.7234   30.968   2.9976   33.338   4.2229   28.561   4.2556   57.347   3.6819   53.012   4.0138 4.334766 5.446740 
1 1 1   -1   21   11 o   35.871   4.2053   13.575   2.8471   8.8104   3.8622   19.246   4.2134   28.423   6.8621   43.319   4.8632 -14.89558 8.410631 
1 1 1   -1   21   12 o   29.003   4.8695   9.3534   2.7703   9.2843   3.7042   9.4412   4.1732   28.991   6.5434   29.014   7.2135 -0.2278709E-01 9.739080 
1 1 1   -1   21   13 o   33.613   4.3405   12.693   2.7807   15.164   3.7526   9.6843   4.1411   38.055   4.9305   29.172   7.1448 8.883097 8.680909 
1 1 1   -1   22    1 o   70.585   1.4079   49.905   1.9874   49.902   2.8268   49.908   2.7948   70.581   2.0025   70.588   1.9797 -0.6179810E-02 2.815873 
1 1 1   -1   22    2 o  139.898   2.1393  198.024   5.4941  192.654   9.9290  200.395   6.5960  138.406   3.5869  141.391   2.3325 -2.984436 4.278626 
1 1 1   -1   22    3 o  119.611   1.8080  147.776   3.6605  135.426   7.3978  151.780   4.2124  116.104   3.1858  123.117   1.7107 -7.012611 3.616081 
1 1 1   -1   22    4 o  113.296   1.7178  129.940   3.2333  126.407   6.8165  130.965   3.6728  112.213   3.0373  114.378   1.6055 -2.164581 3.435543 
1 1 1   -1   22    5 o  142.103   1.9073  200.936   4.5536  206.481   9.5765  199.316   5.1762  143.180   3.3442  141.026   1.8352 2.153549 3.814670 
1 1 1   -1   22    6 o   65.580   1.5787   45.225   1.5200   40.207   3.6761   46.260   1.6693   63.187   2.9089   67.972   1.2280 -4.784973 3.157433 
1 1 1   -1   22    7 o   34.672   2.6028   14.174   1.1543   9.6496   3.0424   14.935   1.2476   30.742   4.9484   38.603   1.6159 -7.860918 5.205508 
1 1 1   -1   22    8 o   19.479   4.3605   2.3298   1.5901   7.1400   3.8528   1.3424   1.7457   25.796   7.1980   13.162   4.9241 12.63332 8.721085 
1 1 1   -1   22    9 o   59.248   2.6156   35.588   3.0959   33.509   4.3613   37.700   4.3955   57.482   3.7936   61.013   3.6021 -3.530766 5.231298 
1 1 1   -1   22   10 o  131.901   2.4897  176.568   6.5659  174.065   9.3606  178.992   9.2122  130.952   3.5741  132.850   3.4671 -1.898361 4.979451 
1 1 1   -1   22   11 o   65.343   2.5069   43.313   3.2716   41.142   4.4862   45.780   4.7813   63.604   3.5266   67.082   3.5638 -3.477783 5.013732 
1 1 1   -1   22   12 o   63.137   2.5678   40.904   3.2274   43.163   4.4422   38.378   4.6969   65.070   3.4134   61.203   3.8371 3.866291 5.135670 
1 1 1   -1   23    1 o  189.430   2.1798  360.262   8.2578  359.856   11.737  360.659   11.621  189.320   3.0997  189.540   3.0655 -0.2195282 4.359550 
1 1 1   -1   23    2 f   23.130   3.6982   6.2832   1.5615   3.5642   3.0428   7.2553   1.8193   19.391   6.5762   26.870   3.3854 -7.478859 7.396463 
1 1 1   -1   23    3 o   65.863   1.6040   45.659   1.7666   39.563   3.5770   47.625   2.0317   62.757   2.8498   68.969   1.4729 -6.212151 3.207949 
1 1 1   -1   23    4 o   37.684   2.3143   15.325   1.3698   12.658   2.9762   16.041   1.5430   35.367   4.2076   40.001   1.9287 -4.634533 4.628588 
1 1 1   -1   23    5 o   57.742   1.6729   34.924   1.4922   31.257   3.3900   35.805   1.6619   55.694   3.0434   59.789   1.3898 -4.095005 3.345727 
1 1 1   -1   23    6 o   66.824   1.6128   45.952   1.8690   42.620   3.6557   47.131   2.1747   65.068   2.8091   68.580   1.5855 -3.511215 3.225679 
1 1 1   -1   23    7 o  101.991   1.7969  101.810   2.7482  108.823   6.7825  100.432   3.0060  103.860   3.2652  100.122   1.5012 3.737770 3.593776 
1 1 1   -1   23    8 o   91.398   1.8759   83.950   2.9998   84.482   5.9104   83.765   3.4816   91.439   3.2319   91.358   1.9055 0.8087158E-01 3.751784 
1 1 1   -1   23    9 o   65.347   2.4730   43.248   3.2271   40.022   4.4837   46.716   4.6483   62.802   3.5697   67.891   3.4234 -5.088764 4.945933 
1 1 1   -1   23   10 o   34.723   3.9896   12.449   2.7689   12.044   3.8348   12.891   4.0021   34.138   5.6167   35.308   5.6674 -1.170448 7.979130 
1 1 1   -1   23   11 o   41.788   3.4653   18.303   2.8651   19.542   3.8740   16.806   4.2569   43.502   4.4526   40.075   5.3112 3.427227 6.930692 
1 1 1   -1   23   12 o   45.734   3.1530   21.684   2.8753   21.921   3.9312   21.411   4.2161   46.070   4.2666   45.399   4.6435 0.6712189 6.306008 
1 1 1   -1   24    1 o   51.132   1.5599   26.342   1.5787   25.396   2.3880   27.076   2.1042   50.300   2.3737   51.964   2.0246 -1.663681 3.119875 
1 1 1   -1   24    2 o  157.552   2.2101  251.575   5.9052  246.732   12.106  253.087   6.7645  156.266   3.8736  158.837   2.1294 -2.571487 4.420280 
1 1 1   -1   24    3 o   83.334   1.4945   70.935   2.0747   67.455   4.3309   71.971   2.3636   81.900   2.6440   84.769   1.3941 -2.869720 2.989066 
1 1 1   -1   24    4 o   28.675   3.4481   8.7571   1.2842   8.2069   3.5363   8.8406   1.3783   27.677   6.4934   29.673   2.3224 -1.995676 6.896235 
1 1 1   -1   24    5 o   39.778   2.1043   16.660   1.1966   14.937   2.9930   16.988   1.3055   38.387   3.8985   41.169   1.5855 -2.782051 4.208539 
1 1 1   -1   24    6 o   82.444   1.5444   67.691   2.2910   69.499   4.3418   66.993   2.6970   83.132   2.6114   81.757   1.6494 1.374443 3.088703 
1 1 1   -1   24    7 o   13.516   3.8609   1.2267   1.2563  -1.7692   3.8338   1.5871   1.3297   14.132   6.3818   12.900   4.3473 1.231697 7.721844 
1 1 1   -1   24    8 o   13.447   3.9849   0.8050   1.2950  -0.0060   3.7511   0.9148   1.3799   15.533   6.6819   11.362   4.3440 4.171425 7.969806 
1 1 1   -1   24    9 o   68.915   2.3669   48.156   3.2571   51.457   4.6202   44.895   4.5923   71.293   3.2403   66.538   3.4509 4.755859 4.733737 
1 1 1   -1   24   10 o   48.726   3.0010   24.312   2.9171   25.075   4.0275   23.471   4.2310   49.575   4.0620   47.876   4.4187 1.698685 6.002049 
1 1 1   -1   24   11 o   42.239   3.4266   18.428   2.8870   16.878   3.9297   20.246   4.2554   40.309   4.8745   44.168   4.8173 -3.858318 6.853230 
1 1 1   -1   25    1 o   79.879   1.3065   63.872   2.0852   67.710   3.0136   60.346   2.8883   82.179   1.8335   77.579   1.8616 4.600212 2.612904 
1 1 1   -1   25    2 o   44.000   2.0886   20.614   1.3926   17.764   3.2075   21.276   1.5459   41.921   3.8257   46.078   1.6775 -4.156475 4.177265 
1 1 1   -1   25    3 o   22.083   3.6305   4.0844   1.3100   7.4257   3.0713   3.3413   1.4484   26.363   5.9638   17.804   4.1419 8.558802 7.260999 
1 1 1   -1   25    4 o   47.944   1.8581   24.632   1.3754   20.788   3.0752   25.594   1.5378   45.351   3.3904   50.536   1.5215 -5.184772 3.716195 
1 1 1   -1   25    5 o  162.501   2.2027  266.469   6.0017  265.446   12.552  266.772   6.8335  161.957   3.8751  163.046   2.0956 -1.088806 4.405397 
1 1 1   -1   25    6 o   28.823   3.3108   6.5857   1.2043   11.699   3.8896   6.0435   1.2666   33.141   6.0965   24.505   2.5843 8.635645 6.621608 
1 1 1   -1   25    7 o   84.881   1.7694   73.764   2.2581   70.569   5.4014   74.440   2.4858   83.572   3.2316   86.189   1.4420 -2.617599 3.538725 
1 1 1   -1   25    8 o   55.129   2.0192   28.849   1.5739   33.388   4.2497   28.127   1.6944   57.306   3.7079   52.953   1.5999 4.352871 4.038316 
1 1 1   -1   25    9 o   52.731   2.7999   28.456   2.9373   24.913   4.1169   32.129   4.1920   49.320   4.1736   56.142   3.7334 -6.822075 5.599795 
1 1 1   -1   25   10 o   64.337   2.4792   42.246   3.1844   38.906   4.4466   45.763   4.5624   61.690   3.6040   66.984   3.4056 -5.294346 4.958483 
1 1 1   -1   25   11 o   27.405   4.7181   8.8117   2.6313   11.340   3.6178   5.9725   3.8341   31.945   5.8830   22.865   7.3777 9.079973 9.436157 
1 1 1   -1   26    1 o   18.551   3.7060   3.6168   1.4278   3.6978   2.1556   3.5535   1.9059   18.761   5.4330   18.341   5.0418 0.4193573 7.411979 
1 1 1   -1   26    2 o   55.337   1.7497   31.948   1.5561   28.843   3.3633   32.794   1.7553   53.468   3.1452   57.205   1.5342 -3.737251 3.499408 
1 1 1   -1   26    3 o   54.859   1.7035   28.961   1.4947   32.401   3.4318   28.156   1.6605   56.710   3.0258   53.009   1.5662 3.701012 3.407083 
1 1 1   -1   26    4 o   33.186   2.5973   11.754   1.5032   9.8240   2.8255   12.516   1.7753   31.084   4.5449   35.288   2.5155 -4.203762 5.194625 
1 1 1   -1   26    5 o   92.287   1.7510   85.300   2.4535   86.320   5.8805   85.085   2.6997   92.433   3.1810   92.141   1.4650 0.2928314 3.502093 
1 1 1   -1   26    6 o   88.766   1.7702   80.508   2.5023   77.304   5.5638   81.321   2.8016   87.467   3.1805   90.066   1.5553 -2.598328 3.540437 
1 1 1   -1   26    7 f   38.923   2.6203   14.906   1.2752   16.049   3.8986   14.769   1.3494   39.486   4.9367   38.360   1.7589 1.126675 5.240697 
1 1 1   -1   26    8 o   37.754   2.5716   12.035   1.4399   18.495   3.8860   11.007   1.5502   42.445   4.5777   33.062   2.3444 9.382641 5.143146 
1 1 1   -1   26    9 o   25.561   4.8373   7.2243   2.6417   10.135   3.7684   4.4122   3.7041   30.313   6.4131   20.808   7.2437 9.504261 9.674668 
1 1 1   -1   26   10 o   42.840   3.3170   19.047   2.8289   20.728   3.9572   17.290   4.0455   44.862   4.4104   40.818   4.9556 4.044571 6.634013 
1 1 1   -1   27    1 o   52.083   1.4758   26.935   1.5160   28.899   2.3814   25.597   1.9659   53.651   2.2193   50.516   1.9458 3.135193 2.951540 
1 1 1   -1   27    2 o   29.889   3.0505   10.156   1.2886   7.8595   2.9954   10.677   1.4274   27.170   5.6950   32.608   2.1887 -5.438042 6.101064 
1 1 1   -1   27    3 f  114.559   1.7698  132.679   3.3003  130.997   7.1771  133.130   3.7165  113.887   3.1510  115.231   1.6126 -1.344002 3.539671 
1 1 1   -1   27    4 o   60.022   2.0973   36.404   1.7424   36.212   4.6539   36.436   1.8790   59.751   3.8944   60.293   1.5582 -0.5419197 4.194596 
1 1 1   -1   27    5 o   91.516   1.7703   84.506   2.4868   84.107   5.8522   84.593   2.7471   91.175   3.2093   91.857   1.4953 -0.6826401 3.540577 
1 1 1   -1   27    6 o   58.163   1.9694   32.537   1.8001   36.814   4.2367   31.595   1.9885   60.223   3.5175   56.103   1.7722 4.120361 3.938751 
1 1 1   -1   27    7 o   42.907   2.4935   17.868   1.7075   20.103   3.9280   17.348   1.8960   44.299   4.4335   41.516   2.2834 2.782597 4.987013 
1 1 1   -1   27    8 o   27.863   3.6399   7.6270   1.3582   9.0791   3.8196   7.4168   1.4531   28.638   6.7676   27.089   2.6822 1.549480 7.279775 
1 1 1   -1   27    9 o   59.168   2.5752   35.734   3.0448   37.752   4.3443   33.786   4.2689   60.833   3.5706   57.503   3.7118 3.329826 5.150449 
1 1 1   -1   28    1 o   95.393   1.7984   92.445   3.0506   89.574   5.8054   93.540   3.5856   94.226   3.0806   96.560   1.8567 -2.334579 3.596851 
1 1 1   -1   28    2 o   91.781   1.6618   86.937   2.5164   80.696   5.2875   88.765   2.8612   89.452   2.9555   94.110   1.5202 -4.658058 3.323540 
1 1 1   -1   28    3 o   44.703   2.1557   22.321   1.4693   16.920   3.2323   23.728   1.6496   40.773   3.9637   48.633   1.6960 -7.859482 4.311332 
1 1 1   -1   28    4 o   17.886   4.3898   2.5991   1.4131   3.7971   4.0039   2.4287   1.5103   20.469   7.4901   15.302   4.5804 5.166644 8.779619 
1 1 1   -1   28    5 o   56.084   2.0934   31.448   1.8377   32.286   4.2472   31.255   2.0384   56.367   3.7674   55.800   1.8265 0.5669479 4.186820 
1 1 1   -1   28    6 o   82.765   1.8210   72.507   2.3725   63.614   5.2248   74.816   2.6628   79.172   3.2996   86.357   1.5418 -7.184166 3.642064 
1 1 1   -1   28    7 o   13.122   3.8675   0.8437   1.4681  -2.4468   3.7694   1.4320   1.5939   13.307   6.1228   12.938   4.7266 0.3686466 7.735004 
1 1 1   -1   28    8 o   30.296   3.3967   9.1260   1.3928   10.471   3.7619   8.9123   1.4993   30.892   6.3071   29.700   2.5242 1.191738 6.793410 
1 1 1   -1   28    9 o   17.331   6.8181   2.9509   3.4586   2.9509   3.4586  ?   ?    17.331   6.8181  ?   ?       ?      ? 
1 1 1   -1   29    1 o   78.611   1.6281   63.389   2.2890   59.443   4.2786   64.972   2.7093   76.750   2.7874   80.471   1.6834 -3.721153 3.256260 
1 1 1   -1   29    2 o   32.451   3.0299   9.6066   1.7251   13.301   3.6094   8.5126   1.9640   35.926   5.0234   28.975   3.3891 6.950422 6.059719 
1 1 1   -1   29    3 o   42.501   2.9441   17.143   1.5393   20.120   4.8890   16.815   1.6218   44.088   5.5446   40.914   1.9819 3.173622 5.888176 
1 1 1   -1   29    4 o   50.729   2.2760   26.112   1.5789   25.922   4.2713   26.142   1.6992   50.407   4.2368   51.050   1.6643 -0.6429596 4.551977 
1 1 1   -1   29    5 o   84.791   1.8688   69.964   2.4236   76.617   5.8626   68.592   2.6618   86.898   3.3733   82.683   1.6096 4.215332 3.737606 
1 1 1   -1   29    6 o   87.759   1.7691   78.376   2.4954   76.885   5.5053   78.762   2.7995   86.956   3.1656   88.562   1.5805 -1.606911 3.538229 
1 1 1   -1   29    7 o   56.729   2.0360   31.850   1.8412   33.894   4.1881   31.361   2.0499   57.608   3.6350   55.849   1.8352 1.758694 4.072013 
1 1 1   -1   29    8 o   69.865   1.7587   47.071   1.8541   54.183   4.6033   45.694   2.0257   72.388   3.1796   67.342   1.5041 5.046814 3.517379 
1 1 1   -1   30    1 o  101.282   1.6519  104.345   2.7531  101.344   5.8738  105.189   3.1166  100.146   2.9326  102.418   1.5215 -2.271568 3.303843 
1 1 1   -1   30    2 o   33.017   3.7075   10.300   1.3688   13.070   4.6976   10.043   1.4309   34.454   7.0603   31.580   2.2655 2.873804 7.414909 
1 1 1   -1   30    3 o   35.800   3.9294   15.221   1.4523   11.542   4.8367   15.585   1.5226   32.215   7.6173   39.385   1.9329 -7.169621 7.858719 
1 1 1   -1   30    4 o   84.322   1.8595   72.111   2.4788   71.299   5.6018   72.308   2.7642   83.771   3.3435   84.873   1.6284 -1.102211 3.718983 
1 1 1   -1   30    5 o   46.962   2.5469   23.119   1.7236   21.691   4.3022   23.392   1.8812   45.716   4.7054   48.208   1.9511 -2.491714 5.093861 
1 1 1   -1   30    6 o   81.717   1.7825   65.360   2.3772   71.062   5.2708   63.903   2.6635   83.664   3.1499   79.769   1.6695 3.894829 3.565011 
1 1 1   -1   30    7 o   55.143   3.7151   32.145   4.0973   32.145   4.0973  ?   ?    55.143   3.7151  ?   ?       ?      ? 
1 1 1   -1   31    1 o   47.001   2.2746   22.044   1.6325   23.108   3.9083   21.819   1.7968   47.430   4.1200   46.572   1.9290 0.8579140 4.549268 
1 1 1   -1   31    2 f   45.077   2.8206   20.720   1.5438   21.060   4.7912   20.681   1.6308   44.803   5.3470   45.350   1.7980 -0.5472412 5.641181 
1 1 1   -1   31    3 o   89.308   1.8557   79.718   2.5351   82.224   6.0387   79.182   2.7932   89.818   3.3616   88.798   1.5728 1.020546 3.711370 
1 1 1   -1   31    4 o   65.185   2.0038   44.798   1.9617   40.360   4.6160   45.776   2.1671   62.852   3.6722   67.519   1.6048 -4.666622 4.007526 
1 1 1   -1   31    5 o   24.463   4.0169   6.0335   1.4484   6.9431   3.9075   5.8886   1.5595   24.881   7.3503   24.045   3.2428 0.8358002 8.033867 
1 1 1   -1   32    1 o   97.542   1.6875   90.176   2.7147  106.484   6.0463   86.059   3.0381  102.507   2.9492   92.576   1.6409 9.931107 3.374937 
1 1 1   -1   32    2 o   44.433   2.6768   22.785   1.5657   16.763   4.0660   23.834   1.6966   40.159   5.0624   48.706   1.7416 -8.547348 5.353593 
1 1 1   -1   32    3 o   60.502   2.0526   36.163   2.0140   39.046   4.4899   35.437   2.2534   61.686   3.6393   59.318   1.8994 2.367859 4.105149 
1 1 1    0    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    2 o   37.994   2.0712   19.616   0.8308   0.2901   1.0726   48.602   1.3136   6.3834   4.0335   69.605   0.9440 0.000000 0.000000 
1 1 1    0    0    3 o  216.219   3.2461  469.176   14.015  449.764   19.799  488.669   19.840  211.716   4.6810  220.723   4.4985 -0.000000 0.000000 
1 1 1    0    0    4 o   44.341   1.0225   19.665   0.9015   19.025   1.2171   20.443   1.3418   43.547   1.4007   45.136   1.4900 0.000000 0.000000 
1 1 1    0    0    5 o  109.500   1.6871  120.226   3.6885  115.909   5.2346  124.483   5.1982  107.538   2.4366  111.461   2.3341 -0.000000 0.000000 
1 1 1    0    0    6 o   19.844   3.0647   4.9374   1.0312   2.0396   1.4365   8.0182   1.4811   11.769   5.5030   27.918   2.6991 -0.000000 0.000000 
1 1 1    0    0    7 o  141.830   2.1601  201.661   6.1197  197.360   8.6727  205.927   8.6364  140.317   3.0938  143.343   3.0155 -0.000000 0.000000 
1 1 1    0    0    8 o  132.949   2.0478  177.151   5.4382  181.254   7.6868  173.040   7.6947  134.496   2.8605  131.403   2.9311 0.000000 0.000000 
1 1 1    0    0    9 o   71.948   1.6972   51.955   2.4026   52.017   3.7196   51.910   3.1473   71.962   2.5917   71.934   2.1921 0.000000 0.000000 
1 1 1    0    0   10 o  127.468   2.1141  162.935   5.3814  166.139   7.5737  159.669   7.6476  128.740   2.9449  126.195   3.0340 0.000000 0.000000 
1 1 1    0    0   11 o   31.022   3.3012   10.028   1.9197   11.948   2.9783   8.6632   2.5108   33.617   4.5600   28.427   4.7748 -0.000000 0.000000 
1 1 1    0    0   12 o  226.672   3.5802  517.761   16.151  521.865   21.955  512.921   23.843  227.725   4.8252  225.619   5.2903 0.000000 0.000000 
1 1 1    0    0   13 o  119.739   2.0885  144.095   4.9907  142.795   6.9054  145.517   7.2209  119.184   2.9008  120.294   3.0055 0.000000 0.000000 
1 1 1    0    0   14 o   36.430   2.4709   13.660   1.7656   14.930   2.5670   12.519   2.4324   38.101   3.4208   34.760   3.5664 -0.000000 0.000000 
1 1 1    0    0   15 o   60.889   1.8505   37.344   2.2396   38.589   3.2988   36.280   3.0502   61.819   2.6790   59.958   2.5536 0.000000 0.000000 
1 1 1    0    0   16 o   55.012   2.3340   30.650   2.4940   31.455   3.9774   30.128   3.2017   55.518   3.6134   54.507   2.9552 0.000000 0.000000 
1 1 1    0    0   17 o   38.401   3.2484   15.761   2.3967   17.681   3.2722   13.539   3.5205   41.091   4.0536   35.711   5.0770 -0.000000 0.000000 
1 1 1    0    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    2 o   84.143   1.8390   71.289   3.0947   71.289   3.0947  ?   ?    84.143   1.8390  ?   ?       ?      ? 
1 1 1    0    1    3 o   58.764   0.7061   34.537   0.8295   34.507   1.1545   34.570   1.1924   58.738   0.9828   58.791   1.0141 -0.5294800E-01 1.412206 
1 1 1    0    1    4 o  209.873   2.2118  441.337   9.2788  458.898   13.132  423.830   13.112  214.050   3.0676  205.696   3.1873 8.353958 4.423655 
1 1 1    0    1    5 o   74.981   0.8962   56.188   1.3388   49.664   1.8579   63.234   1.9308   70.457   1.3185   79.505   1.2142 -9.047806 1.792414 
1 1 1    0    1    6 o   97.239   1.0890   94.615   2.1178   94.549   2.9897   94.681   3.0005   97.205   1.5378   97.273   1.5423 -0.6747437E-01 2.177975 
1 1 1    0    1    7 o  162.782   1.7258  265.283   5.6186  266.844   7.9585  263.731   7.9333  163.260   2.4374  162.305   2.4440 0.9554901 3.451640 
1 1 1    0    1    8 o  176.951   1.9055  313.445   6.7389  329.619   9.5998  297.731   9.4621  181.455   2.6452  172.448   2.7435 9.007538 3.811030 
1 1 1    0    1    9 o  136.546   1.5686  186.609   4.2835  183.732   6.0487  189.504   6.0670  135.490   2.2322  137.603   2.2045 -2.113190 3.137279 
1 1 1    0    1   10 o  206.043   2.2879  425.391   9.4279  428.321   13.357  422.481   13.310  206.751   3.2301  205.335   3.2410 1.415680 4.575756 
1 1 1    0    1   11 o   55.786   1.4431   30.969   1.5938   32.465   2.4580   29.884   2.0936   56.937   2.1585   54.635   1.9160 2.301529 2.886205 
1 1 1    0    1   12 o   75.856   1.2804   57.587   1.9393   57.040   2.6616   58.206   2.8314   75.475   1.7632   76.237   1.8570 -0.7618179 2.560734 
1 1 1    0    1   13 f   73.892   1.2737   54.743   1.8811   54.642   2.6118   54.850   2.7114   73.825   1.7689   73.959   1.8331 -0.1333237 2.547407 
1 1 1    0    1   14 o   23.992   2.7334   5.9406   1.2657   5.6887   1.9164   6.1356   1.6858   23.328   4.2660   24.656   3.4185 -1.327984 5.466747 
1 1 1    0    1   15 o   45.585   1.5438   20.881   1.4062   21.204   2.0391   20.588   1.9418   45.917   2.2205   45.253   2.1455 0.6632500 3.087652 
1 1 1    0    1   16 o   95.807   1.4617   92.148   2.7988   87.795   3.8823   96.858   4.0384   93.452   2.0771   98.162   2.0570 -4.710327 2.923326 
1 1 1    0    1   17 o   15.695   3.8960   2.2829   1.5826   1.0446   2.2487   3.4982   2.2278   13.414   5.4173   17.975   5.6006 -4.560785 7.791941 
1 1 1    0    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    2 o   70.585   3.2783   63.684   2.5594  159.420   4.0545   0.2634   3.3000  126.150   1.6070   15.020   6.3566 111.1294 6.556615 
1 1 1    0    2    3 o   94.087   1.0192   88.545   1.9178   89.620   2.7267   87.492   2.6978   94.653   1.4404   93.522   1.4424 1.130943 2.038394 
1 1 1    0    2    4 f   22.434   0.9761   5.0938   0.4314   4.1184   0.6143   6.0426   0.6058   20.290   1.5139   24.578   1.2325 -4.288736 1.952111 
1 1 1    0    2    5 f  112.461   1.2200  126.568   2.7440  126.055   3.8701  127.087   3.8911  112.232   1.7241  112.690   1.7265 -0.4582367 2.439943 
1 1 1    0    2    6 o  118.029   1.2796  139.431   3.0205  139.887   4.2691  138.973   4.2742  118.223   1.8055  117.836   1.8137 0.3873444 2.559150 
1 1 1    0    2    7 o  146.881   1.5635  215.938   4.5928  214.304   6.4889  217.577   6.5015  146.324   2.2173  147.438   2.2048 -1.113998 3.126936 
1 1 1    0    2    8 o   54.106   1.0779   29.296   1.1660   28.640   1.6578   29.937   1.6403   53.507   1.5491   54.705   1.4992 -1.198849 2.155769 
1 1 1    0    2    9 o  114.247   1.3758  130.617   3.1433  129.986   4.4687  131.235   4.4223  113.974   1.9604  114.521   1.9308 -0.5473099 2.751569 
1 1 1    0    2   10 o  257.676   2.8482  666.047   14.678  673.731   20.815  658.448   20.700  259.156   4.0160  256.195   4.0398 2.960968 5.696311 
1 1 1    0    2   11 o  150.436   1.7307  226.729   5.2052  227.099   7.4688  226.380   7.2584  150.551   2.4805  150.321   2.4143 0.2306213 3.461446 
1 1 1    0    2   12 o  170.493   1.9372  291.587   6.6053  292.566   9.3800  290.624   9.3030  170.776   2.7463  170.210   2.7328 0.5652466 3.874310 
1 1 1    0    2   13 o   66.258   1.3182   43.971   1.7449   46.951   2.5116   41.191   2.4260   68.427   1.8353   64.088   1.8927 4.339897 2.636393 
1 1 1    0    2   14 o   42.625   1.5480   18.297   1.3124   17.600   1.9390   18.888   1.7829   41.863   2.3159   43.387   2.0547 -1.524345 3.095994 
1 1 1    0    2   15 o   26.490   2.6487   7.1309   1.3864   7.1266   1.8254   7.1367   2.1314   26.514   3.4423   26.467   4.0266 0.4722023E-01 5.297475 
1 1 1    0    2   16 o   31.678   2.7572   10.481   1.6892   9.0125   2.6363   11.504   2.2003   29.661   4.4441   33.696   3.2649 -4.035473 5.514495 
1 1 1    0    2   17 o   17.649   3.9431   3.3808   1.5544   3.3259   2.2818   3.4282   2.1232   17.576   5.6936   17.722   5.4567 -0.1454773 7.886237 
1 1 1    0    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    2 o   84.268   1.3504   71.150   2.2521   85.293   3.2568   58.189   3.1177   92.307   1.7641   76.229   2.0449 16.07760 2.700700 
1 1 1    0    3    3 o  105.711   1.3958  109.231   2.7547  104.903   3.3122  118.940   4.9611  102.403   1.6172  109.019   2.2753 -6.616287 2.791517 
1 1 1    0    3    4 o  208.509   2.1863  435.599   9.1173  432.629   12.879  438.584   12.909  207.795   3.0988  209.222   3.0850 -1.427048 4.372678 
1 1 1    0    3    5 o   32.443   0.9568   10.749   0.6080   8.9623   0.9039   12.226   0.8217   29.928   1.5100   34.959   1.1753 -5.030750 1.913518 
1 1 1    0    3    6 o   91.895   1.0428   84.488   1.9164   85.597   2.7211   83.398   2.6996   92.493   1.4710   91.297   1.4785 1.196083 2.085568 
1 1 1    0    3    7 o  206.052   2.1621  425.287   8.9100  426.271   12.578  424.296   12.624  206.292   3.0485  205.812   3.0668 0.4804993 4.324209 
1 1 1    0    3    8 o  179.365   1.9153  322.207   6.8681  330.845   9.6756  313.435   9.7507  181.792   2.6612  176.938   2.7554 4.854706 3.830662 
1 1 1    0    3    9 o  108.773   1.3051  118.328   2.8361  119.562   4.1186  117.216   3.9111  109.310   1.8839  108.235   1.8067 1.075081 2.610262 
1 1 1    0    3   10 o   90.001   1.2670   80.979   2.2738   81.988   3.3580   80.124   3.0899   90.516   1.8549   89.486   1.7265 1.030556 2.534060 
1 1 1    0    3   11 o  134.794   1.5865  181.982   4.2767  179.177   6.0226  184.836   6.0739  133.745   2.2515  135.842   2.2357 -2.097122 3.172934 
1 1 1    0    3   12 o   97.081   1.2884   94.419   2.5004   91.423   3.5470   97.378   3.5254   95.547   1.8561   98.615   1.7874 -3.068130 2.576848 
1 1 1    0    3   13 o   58.463   1.3540   34.310   1.5801   33.685   2.2955   34.873   2.1783   57.950   1.9806   58.975   1.8468 -1.025135 2.708040 
1 1 1    0    3   14 o   13.256   3.5184   1.1347   1.2872   2.1785   1.9709   0.3583   1.6999   15.300   5.2880   11.212   4.6425 4.088483 7.036705 
1 1 1    0    3   15 o   95.012   1.3482   90.692   2.5609   88.465   3.6423   92.869   3.6013   93.851   1.9405   96.173   1.8723 -2.322014 2.696453 
1 1 1    0    3   16 o   38.761   2.0228   15.205   1.5652   15.647   2.1693   14.725   2.2607   39.364   2.7554   38.158   2.9623 1.206268 4.045685 
1 1 1    0    3   17 o   32.822   2.3778   11.129   1.5587   10.554   2.1367   11.783   2.2787   31.924   3.3466   33.720   3.3788 -1.796257 4.755630 
1 1 1    0    4    0 o  184.851   4.0802  346.710   15.085  346.710   15.085  ?   ?   184.851   4.0802  ?   ?       ?      ? 
1 1 1    0    4    1 f   81.022   0.9916   65.682   1.6067   65.682   1.6067  ?   ?    81.022   0.9916  ?   ?       ?      ? 
1 1 1    0    4    2 o   82.593   1.3326   68.260   2.2004   68.425   3.1578   68.105   3.0678   82.689   1.9094   82.498   1.8593 0.1914978 2.665136 
1 1 1    0    4    3 o   79.663   1.3366   63.491   2.1295   63.149   2.9957   63.841   3.0277   79.447   1.8854   79.880   1.8951 -0.4338608 2.673223 
1 1 1    0    4    4 o   74.299   1.3255   55.249   1.9691   53.540   2.7746   56.983   2.7949   73.141   1.8967   75.458   1.8520 -2.316582 2.650903 
1 1 1    0    4    5 o  150.987   1.6022  228.372   4.8365  233.627   6.8091  223.021   6.8710  152.744   2.2289  149.230   2.3022 3.514069 3.204367 
1 1 1    0    4    6 o  172.761   1.8229  298.953   6.2980  293.263   8.8794  304.712   8.9343  171.105   2.5947  174.417   2.5612 -3.311798 3.645850 
1 1 1    0    4    7 o  279.530   2.9498  783.723   16.491  783.388   23.268  784.061   23.376  279.472   4.1628  279.589   4.1804 -0.1163940 5.899550 
1 1 1    0    4    8 o  226.316   2.3940  513.256   10.833  522.586   15.240  503.727   15.402  228.401   3.3363  224.231   3.4343 4.170746 4.788087 
1 1 1    0    4    9 o  165.949   1.8074  275.665   5.9981  271.158   8.4197  280.311   8.5470  164.571   2.5581  167.326   2.5540 -2.754929 3.614767 
1 1 1    0    4   10 o   97.914   1.2834   95.949   2.5114   95.630   3.6205   96.246   3.4865   97.755   1.8518   98.072   1.7775 -0.3171768 2.566855 
1 1 1    0    4   11 o   12.365   3.3255   0.9268   1.1607   1.7279   1.7337   0.2761   1.5626   14.020   4.9483   10.711   4.4441 3.309034 6.650978 
1 1 1    0    4   12 o   59.605   1.3384   35.491   1.5868   34.749   2.1256   36.425   2.3848   58.907   1.8042   60.303   1.9774 -1.395634 2.676767 
1 1 1    0    4   13 o   53.451   1.3723   28.656   1.4645   28.744   2.0138   28.558   2.1335   53.543   1.8806   53.360   1.9991 0.1829109 2.744643 
1 1 1    0    4   14 o   68.828   1.2243   47.495   1.6851   47.097   2.3990   47.883   2.3675   68.541   1.7500   69.115   1.7127 -0.5733643 2.448669 
1 1 1    0    4   15 o   79.849   1.2988   63.997   2.0728   63.668   2.8763   64.352   2.9897   79.641   1.8058   80.057   1.8672 -0.4161453 2.597564 
1 1 1    0    4   16 o   23.187   2.9495   5.6321   1.3304   6.2096   1.8531   5.0177   1.9113   24.675   3.7549   21.699   4.5497 2.976093 5.899061 
1 1 1    0    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5    1 o   54.054   0.6850   29.217   0.7404   29.923   1.0561   28.535   1.0382   54.696   0.9655   53.413   0.9719 1.283165 1.369913 
1 1 1    0    5    2 o  157.913   1.9491  246.293   5.2605  256.113   10.832  243.261   6.0179  159.900   3.3870  155.926   1.9297 3.974533 3.898135 
1 1 1    0    5    3 o   38.583   1.3536   14.985   1.0379   13.324   1.4893   16.553   1.4472   36.490   2.0407   40.675   1.7789 -4.185738 2.707235 
1 1 1    0    5    4 o   95.532   1.5875   91.425   3.0314   94.198   4.2654   88.595   4.3092   96.999   2.1987   94.065   2.2905 2.934021 3.175016 
1 1 1    0    5    5 o   45.269   1.4968   20.536   1.3541   21.122   1.8953   19.925   1.9352   45.931   2.0633   44.608   2.1691 1.323105 2.993695 
1 1 1    0    5    6 o   91.519   1.0411   83.801   1.9055   83.011   2.6923   84.595   2.6974   91.086   1.4779   91.952   1.4667 -0.8654251 2.082186 
1 1 1    0    5    7 f  149.454   1.6024  223.537   4.7892  221.582   6.7219  225.553   6.8253  148.790   2.2588  150.117   2.2733 -1.326447 3.204742 
1 1 1    0    5    8 o  404.930   4.3732  1650.01   35.414  1618.41   49.847  1682.21   50.321  401.003   6.2153  408.857   6.1538 -7.853729 8.746404 
1 1 1    0    5    9 f  153.145   1.6798  234.752   5.1447  230.159   7.2320  239.457   7.3202  151.628   2.3848  154.662   2.3665 -3.033478 3.359692 
1 1 1    0    5   10 f   27.768   2.1542   7.9910   1.1540   5.8621   1.6907   9.8479   1.5790   24.178   3.4963   31.359   2.5176 -7.180536 4.308445 
1 1 1    0    5   11 o  115.532   1.4105  133.781   3.2567  129.056   4.6360  138.385   4.5760  113.512   2.0421  117.552   1.9464 -4.039650 2.821044 
1 1 1    0    5   12 o  139.384   1.6268  194.752   4.5325  194.274   6.3023  195.264   6.5233  139.212   2.2635  139.556   2.3372 -0.3431549 3.253613 
1 1 1    0    5   13 f  100.407   1.3475  101.095   2.7052  101.316   3.7819  100.863   3.8711  100.523   1.8811  100.291   1.9300 0.2324448 2.695063 
1 1 1    0    5   14 o   77.276   1.2153   59.859   1.8779   60.378   2.6870   59.363   2.6255   77.602   1.7313   76.950   1.7060 0.6520996 2.430585 
1 1 1    0    5   15 f   70.554   1.3757   50.012   1.9381   53.759   2.7632   46.385   2.7191   73.165   1.8883   67.944   2.0010 5.220718 2.751329 
1 1 1    0    5   16 o   15.189   3.6284   2.2530   1.3104   2.5876   1.9184   1.9603   1.7943   15.961   5.2217   14.417   5.0394 1.544590 7.256840 
1 1 1    0    6    0 o  137.823   2.0781  190.092   5.7279  188.500   8.1091  191.676   8.0919  137.247   2.9542  138.400   2.9234 -1.152466 4.156134 
1 1 1    0    6    1 o  223.023   2.4043  498.231   10.724  492.843   15.133  503.665   15.198  221.810   3.4113  224.235   3.3889 -2.424500 4.808501 
1 1 1    0    6    2 o   45.343   0.6826   20.593   0.6181   19.644   0.8838   21.502   0.8647   44.318   0.9971   46.367   0.9324 -2.049465 1.365134 
1 1 1    0    6    3 o   67.181   1.2861   45.206   1.7261   42.945   2.4492   47.438   2.4329   65.509   1.8693   68.853   1.7668 -3.343994 2.572134 
1 1 1    0    6    4 o   90.073   1.5292   81.254   2.7539   79.348   3.9116   83.127   3.8779   89.023   2.1969   91.122   2.1279 -2.098778 3.058492 
1 1 1    0    6    5 o  131.887   2.0786  174.441   5.4765  163.959   7.7146  185.088   7.7755  127.883   3.0163  135.891   2.8609 -8.007622 4.157275 
1 1 1    0    6    6 o  150.501   2.3668  227.071   7.1240  228.640   10.097  225.516   10.053  151.019   3.3428  149.982   3.3515 1.036270 4.733585 
1 1 1    0    6    7 f  238.204   3.2251  572.539   14.272  577.877   17.286  561.110   25.295  240.120   3.5995  236.288   5.3525 3.831482 6.450258 
1 1 1    0    6    8 o   54.291   1.0726   29.652   1.1539   28.125   1.7281   30.881   1.5501   53.020   1.6297   55.561   1.3949 -2.540680 2.145171 
1 1 1    0    6    9 o  143.222   1.9380  204.337   5.2167  202.258   6.3533  208.638   9.1396  142.146   2.2348  144.297   3.1669 -2.151215 3.876040 
1 1 1    0    6   10 o   75.478   1.1101   57.069   1.6731   55.681   2.4176   58.345   2.3177   74.595   1.6205   76.362   1.5176 -1.767029 2.220159 
1 1 1    0    6   11 o   64.513   1.2433   41.661   1.6035   42.003   2.3066   41.341   2.2308   64.768   1.7806   64.258   1.7358 0.5104675 2.486669 
1 1 1    0    6   12 o  107.871   1.3709  116.590   2.9563  115.891   4.1162  117.335   4.2487  107.540   1.9138  108.202   1.9633 -0.6622543 2.741771 
1 1 1    0    6   13 o   94.140   1.2998   88.865   2.4468   91.306   3.4731   86.461   3.4476   95.426   1.8198   92.854   1.8564 2.571487 2.599623 
1 1 1    0    6   14 o   64.476   1.4371   41.765   1.8418   41.467   2.7564   42.006   2.4757   64.253   2.1449   64.698   1.9132 -0.4449997 2.874231 
1 1 1    0    6   15 o   35.195   2.1479   12.533   1.5044   12.454   2.2374   12.598   2.0324   35.073   3.1897   35.317   2.8774 -0.2433167 4.295781 
1 1 1    0    6   16 o   35.148   3.0467   13.221   1.8511   13.758   2.1640   11.757   3.5740   36.819   2.9386   33.477   5.3380 3.342464 6.093389 
1 1 1    0    7    1 o   55.365   0.9814   30.294   0.9842   31.526   1.8518   29.809   1.1618   56.137   1.6493   54.593   1.0641 1.543938 1.962771 
1 1 1    0    7    2 o   66.255   0.8201   43.897   1.0862   45.830   1.5488   42.026   1.5236   67.690   1.1441   64.819   1.1753 2.870461 1.640171 
1 1 1    0    7    3 o  111.728   1.4322  123.633   2.6946  127.410   5.6562  122.525   3.0648  112.791   2.5074  110.665   1.3847 2.125587 2.864347 
1 1 1    0    7    4 o  168.772   2.5932  285.935   8.7511  293.444   12.384  278.445   12.368  170.994   3.6212  166.551   3.7129 4.442902 5.186408 
1 1 1    0    7    5 o  219.166   3.3430  483.262   14.649  472.877   20.816  493.453   20.619  216.813   4.8003  221.519   4.6540 -4.706161 6.686038 
1 1 1    0    7    6 o  163.466   2.5129  267.866   8.2152  264.786   11.609  270.956   11.627  162.523   3.5716  164.409   3.5359 -1.886566 5.025859 
1 1 1    0    7    7 o  349.026   5.3484  1229.51   37.334  1234.89   52.981  1224.22   52.617  349.779   7.5735  348.273   7.5540 1.505981 10.69677 
1 1 1    0    7    8 o   51.943   1.9414   26.970   2.0125   29.576   2.9074   24.572   2.7885   54.350   2.6747   49.536   2.8146 4.814064 3.882809 
1 1 1    0    7    9 o   68.627   1.8856   46.404   2.5602   52.324   3.9942   42.276   3.3355   72.279   2.7630   64.976   2.5667 7.302658 3.771255 
1 1 1    0    7   10 o  119.698   1.7311  144.642   3.8655  146.702   4.7042  140.361   6.7824  121.057   1.9430  118.338   2.8657 2.718346 3.462291 
1 1 1    0    7   11 o   35.039   1.7544   12.192   1.2118   12.981   1.9047   11.656   1.5707   35.975   2.6473   34.102   2.3029 1.872715 3.508772 
1 1 1    0    7   12 o   75.104   1.1915   56.384   1.7875   60.162   2.5954   52.974   2.4655   77.494   1.6746   72.715   1.6953 4.778358 2.382935 
1 1 1    0    7   13 o   54.422   1.2129   29.604   1.3126   30.542   1.9776   28.865   1.7550   55.184   1.7918   53.660   1.6352 1.523102 2.425839 
1 1 1    0    7   14 o   83.373   1.3355   69.757   2.2253   69.951   3.2088   69.577   3.0889   83.480   1.9219   83.267   1.8548 0.2127991 2.670937 
1 1 1    0    7   15 o   46.837   2.1381   20.992   1.9282   18.144   2.3684   26.592   3.3207   42.409   2.7923   51.265   3.2387 -8.855915 4.276257 
1 1 1    0    7   16 o   65.442   1.7292   38.905   1.8633   35.968   2.0727   51.276   4.2541   59.820   1.7325   71.064   2.9931 -11.24387 3.458355 
1 1 1    0    8    0 o   76.282   1.3026   58.205   1.9860   55.415   2.7911   61.068   2.8266   74.429   1.8750   78.134   1.8088 -3.704948 2.605255 
1 1 1    0    8    1 o  243.423   2.6272  594.314   12.787  579.254   18.100  609.320   18.067  240.335   3.7656  246.512   3.6646 -6.176971 5.254432 
1 1 1    0    8    2 o  119.808   1.2963  143.664   3.1057  140.912   4.3910  146.418   4.3932  118.659   1.8502  120.956   1.8160 -2.297501 2.592550 
1 1 1    0    8    3 o   94.165   1.2811   89.148   2.0024   88.019   4.2445   89.472   2.2710   93.757   2.2636   94.572   1.2007 -0.8148346 2.562295 
1 1 1    0    8    4 o  187.311   2.8705  352.400   10.751  346.653   15.026  358.429   15.390  185.750   4.0448  188.873   4.0741 -3.122192 5.740965 
1 1 1    0    8    5 o   72.300   1.5120   52.308   2.1825   48.199   3.0474   56.635   3.1273   69.384   2.1960   75.217   2.0788 -5.832230 3.023924 
1 1 1    0    8    6 o  179.727   2.8192  323.726   10.131  313.762   14.147  334.215   14.514  176.889   3.9987  182.566   3.9751 -5.677521 5.638373 
1 1 1    0    8    7 o  293.355   4.5966  866.254   26.964  883.029   38.114  849.444   38.153  296.218   6.4334  290.492   6.5670 5.726227 9.193118 
1 1 1    0    8    8 o  290.895   4.5512  852.472   26.471  870.395   37.291  834.269   37.582  294.008   6.3418  287.783   6.5296 6.225586 9.102387 
1 1 1    0    8    9 o   45.160   2.2539   20.568   2.0216   18.196   2.9029   22.802   2.8171   42.609   3.4064   47.711   2.9522 -5.102276 4.507717 
1 1 1    0    8   10 o   90.827   1.8229   82.505   3.3083   86.456   4.8045   78.942   4.5622   92.891   2.5861   88.764   2.5698 4.127357 3.645838 
1 1 1    0    8   11 o   48.119   2.5517   23.255   2.4535   24.604   3.5450   22.015   3.3992   49.457   3.5838   46.780   3.6332 2.677601 5.103314 
1 1 1    0    8   12 o   67.905   1.6475   45.202   1.9636   44.073   2.2701   48.556   3.9131   66.320   1.7115   69.491   2.8155 -3.171471 3.294907 
1 1 1    0    8   13 o   77.761   1.9890   60.916   3.0930   60.494   4.3944   61.330   4.3543   77.489   2.8355   78.032   2.7901 -0.5425949 3.978017 
1 1 1    0    8   14 o   26.411   3.7295   7.9058   1.7614   8.8495   2.1184   5.7923   3.1703   29.568   3.5822   23.254   6.5426 6.313850 7.459083 
1 1 1    0    8   15 o  101.686   2.1458  104.435   4.3620  105.653   6.1011  103.162   6.2387  102.310   2.9817  101.063   3.0866 1.247124 4.291522 
1 1 1    0    8   16 o   52.475   2.7031   28.340   2.7915   29.000   3.6641   27.427   4.3096   53.327   3.4355   51.623   4.1741 1.704002 5.406101 
1 1 1    0    9    1 f  160.037   1.7296  256.496   5.5359  255.726   7.8472  257.259   7.8107  159.797   2.4554  160.277   2.4366 -0.4798737 3.459177 
1 1 1    0    9    2 o   89.306   1.0321   79.842   1.8419   83.689   2.6060   76.002   2.6038   91.458   1.4247   87.154   1.4938 4.303917 2.064229 
1 1 1    0    9    3 o   93.610   1.3005   88.951   2.0153   85.507   4.2583   89.945   2.2877   92.400   2.3043   94.820   1.2063 -2.419968 2.600971 
1 1 1    0    9    4 o  150.118   1.9607  221.811   5.5483  237.641   9.7708  214.278   6.7405  153.955   3.1733  146.281   2.3039 7.673279 3.921443 
1 1 1    0    9    5 o  152.928   2.4408  234.374   7.4638  230.051   10.423  238.924   10.693  151.482   3.4404  154.373   3.4632 -2.890900 4.881641 
1 1 1    0    9    6 o  162.847   2.6313  265.898   8.5673  258.904   12.133  272.852   12.099  160.705   3.7750  164.988   3.6666 -4.283493 5.262571 
1 1 1    0    9    7 o  266.247   4.1524  713.018   22.110  703.662   31.288  722.350   31.248  264.491   5.9147  268.003   5.8298 -3.511597 8.304818 
1 1 1    0    9    8 o   58.558   1.9526   34.355   2.2857   33.575   3.2594   35.110   3.2062   57.902   2.8146   59.214   2.7073 -1.311913 3.905288 
1 1 1    0    9    9 o  231.270   3.6152  537.045   16.704  550.906   24.297  524.622   23.002  234.078   5.1899  228.463   5.0341 5.615631 7.230309 
1 1 1    0    9   10 o  208.122   3.3195  436.195   13.769  435.728   20.337  436.589   18.708  207.958   4.8897  208.286   4.4909 -0.3273163 6.639099 
1 1 1    0    9   11 o   59.090   1.9230   35.348   2.2479   29.784   3.2109   40.697   3.1481   54.471   2.9474   63.709   2.4707 -9.238194 3.845927 
1 1 1    0    9   12 o  134.662   2.4062  183.047   6.4609  182.892   9.5102  183.180   8.8048  134.560   3.5338  134.764   3.2667 -0.2039185 4.812418 
1 1 1    0    9   13 o   38.724   3.0339   15.245   2.3455   16.332   3.3250   14.168   3.3092   40.119   4.1439   37.329   4.4325 2.790104 6.067899 
1 1 1    0    9   14 o   34.684   3.6603   12.045   2.4995   10.724   3.2081   14.086   3.9873   32.359   4.9570   37.008   5.3870 -4.649231 7.320625 
1 1 1    0    9   15 o   53.399   2.2687   28.846   2.4189   28.250   3.3118   29.528   3.5413   52.824   3.1348   53.975   3.2805 -1.150658 4.537451 
1 1 1    0    9   16 o   37.080   3.3000   14.243   2.4362   12.620   3.4185   15.919   3.4728   34.866   4.9024   39.294   4.4189 -4.428448 6.599994 
1 1 1    0   10    0 o  494.713   7.7278  2485.43   76.454  2482.95  108.835  2487.84  107.422  494.416   11.006  495.010   10.851 -0.5948792 15.45558 
1 1 1    0   10    1 o   73.762   0.9380   54.417   1.3835   52.878   1.9391   56.012   1.9746   72.700   1.3336   74.824   1.3195 -2.123352 1.876070 
1 1 1    0   10    2 o   91.142   1.0609   83.126   1.9337   83.949   2.7320   82.299   2.7374   91.595   1.4913   90.689   1.5092 0.9052963 2.121756 
1 1 1    0   10    3 o   8.8087   2.3873   0.5190   0.5897   0.6461   0.7900   0.3591   0.8861   9.0435   3.3253   8.5739   3.4262 0.4696341 4.774522 
1 1 1    0   10    4 o   71.713   1.1884   51.294   1.3137   51.728   3.0902   51.199   1.4514   71.882   2.1495   71.544   1.0143 0.3377151 2.376795 
1 1 1    0   10    5 o   94.683   1.7750   89.738   3.3585   84.978   4.7134   94.649   4.7867   92.130   2.5580   97.236   2.4614 -5.105408 3.549911 
1 1 1    0   10    6 o  173.290   2.7660  301.001   9.5848  293.331   13.489  308.824   13.622  171.057   3.9428  175.523   3.8803 -4.466278 5.532006 
1 1 1    0   10    7 o   91.096   1.8096   83.074   3.2961   85.662   4.6860   80.539   4.6372   92.501   2.5329   89.691   2.5851 2.810432 3.619184 
1 1 1    0   10    8 o  269.851   4.1667  733.224   22.486  741.119   32.051  725.572   31.555  271.276   5.9074  268.426   5.8778 2.850983 8.333403 
1 1 1    0   10    9 o  214.736   3.3632  464.214   14.410  453.918   20.980  473.408   19.825  212.434   4.9381  217.038   4.5673 -4.603912 6.726404 
1 1 1    0   10   10 o  147.039   2.3876  216.920   7.0177  223.947   10.123  210.419   9.7369  149.327   3.3897  144.751   3.3633 4.575409 4.775148 
1 1 1    0   10   11 o   37.468   2.6716   14.174   1.9946   13.225   2.8790   15.051   2.7660   36.245   3.9715   38.691   3.5745 -2.445637 5.343220 
1 1 1    0   10   12 o   78.947   2.0403   62.587   3.2160   65.199   4.7182   60.320   4.3952   80.473   2.9316   77.420   2.8386 3.053238 4.080617 
1 1 1    0   10   13 o   96.399   2.0313   93.488   3.9144   94.973   5.6421   92.109   5.4352   97.130   2.9044   95.668   2.8407 1.461502 4.062624 
1 1 1    0   10   14 o   44.011   2.7454   19.714   2.4151   20.156   3.3839   19.255   3.4479   44.530   3.7996   43.492   3.9639 1.038036 5.490879 
1 1 1    0   10   15 o   68.585   2.4457   48.426   3.2846   44.221   5.0603   51.487   4.3178   65.851   3.8422   71.318   3.0271 -5.467209 4.891408 
1 1 1    0   10   16 o   27.169   4.4922   8.1365   2.4114   6.6771   3.3890   9.6331   3.4319   24.573   6.7092   29.764   5.9756 -5.190767 8.984456 
1 1 1    0   11    1 f  136.997   1.5137  187.929   4.1474  187.800   5.8814  188.057   5.8493  136.950   2.1473  137.045   2.1341 -0.9452820E-01 3.027409 
1 1 1    0   11    2 o  105.627   1.1953  111.676   2.5246  113.041   3.5494  110.279   3.5917  106.281   1.6698  104.973   1.7108 1.308029 2.390619 
1 1 1    0   11    3 o  141.075   1.5317  199.233   4.3211  198.089   6.0620  200.415   6.1612  140.664   2.1548  141.486   2.1773 -0.8219604 3.063306 
1 1 1    0   11    4 o   64.835   1.3309   42.271   1.2038   41.778   3.1876   42.354   1.3001   64.597   2.4673   65.073   0.9990 -0.4762650 2.661862 
1 1 1    0   11    5 o  218.030   3.4410  477.834   14.987  453.977   21.288  501.278   21.103  212.602   5.0065  223.457   4.7219 -10.85522 6.881957 
1 1 1    0   11    6 o  238.441   3.7032  570.684   17.654  558.059   24.583  584.129   25.369  235.724   5.2144  241.158   5.2598 -5.434021 7.406439 
1 1 1    0   11    7 o  124.484   2.1424  155.145   5.3304  156.876   7.6962  153.550   7.3897  125.148   3.0748  123.820   2.9841 1.327728 4.284765 
1 1 1    0   11    8 o  106.930   2.0050  114.479   4.2850  115.658   6.1880  113.393   5.9395  107.456   2.8793  106.404   2.7910 1.052284 4.010028 
1 1 1    0   11    9 o   99.334   1.9097   98.859   3.7900   99.209   5.4904   98.541   5.2382   99.497   2.7590   99.170   2.6410 0.3267822 3.819327 
1 1 1    0   11   10 o  103.134   1.9475  106.791   4.0108  104.955   5.8089  108.464   5.5447  102.275   2.8398  103.992   2.6659 -1.716660 3.895086 
1 1 1    0   11   11 o   79.298   1.9223   63.293   3.0411   65.952   4.2145   60.405   4.3926   81.054   2.5998   77.542   2.8324 3.511482 3.844675 
1 1 1    0   11   12 o   43.390   3.0823   18.817   2.6537   16.827   3.4973   21.518   4.0744   40.736   4.2926   46.045   4.4243 -5.309490 6.164527 
1 1 1    0   11   13 o  159.839   2.7815  257.738   8.8700  274.341   13.117  243.747   12.040  164.535   3.9860  155.143   3.8804 9.391861 5.562920 
1 1 1    0   11   14 o   24.763   4.7940   6.9426   2.5137   8.5027   3.2008   4.4321   4.0604   28.113   5.8828   21.413   7.5713 6.699640 9.588086 
1 1 1    0   11   15 o   60.140   2.8644   36.896   3.4441   37.673   4.9495   36.168   4.7957   60.746   4.0739   59.534   4.0277 1.212124 5.728756 
1 1 1    0   11   16 o   67.722   2.2201   46.884   3.0065   46.438   4.2768   47.320   4.2274   67.388   3.1733   68.057   3.1058 -0.6685944 4.440201 
1 1 1    0   12    0 o  292.815   4.4005  861.594   25.769  876.544   36.569  846.849   36.317  295.345   6.1909  290.284   6.2555 5.060516 8.801054 
1 1 1    0   12    1 o  138.681   1.5428  192.564   4.2789  189.952   6.0522  195.175   6.0505  137.740   2.1970  139.623   2.1667 -1.882919 3.085660 
1 1 1    0   12    2 o  202.469   2.1753  410.843   8.8078  403.196   12.403  418.622   12.510  200.566   3.0919  204.372   3.0606 -3.805511 4.350565 
1 1 1    0   12    3 o  188.845   2.0360  357.297   7.6880  350.014   10.897  364.514   10.849  186.925   2.9147  190.765   2.8434 -3.840500 4.071940 
1 1 1    0   12    4 o   56.148   1.5253   34.261   1.1643   27.958   3.0224   35.360   1.2616   52.838   2.8601   59.458   1.0609 -6.620552 3.050532 
1 1 1    0   12    5 o  249.087   3.8799  623.212   19.322  629.116   27.747  617.654   26.922  250.220   5.5446  247.955   5.4288 2.265503 7.759772 
1 1 1    0   12    6 o  178.773   2.8837  320.385   10.300  300.462   14.400  341.251   14.737  173.075   4.1601  184.470   3.9945 -11.39578 5.767385 
1 1 1    0   12    7 o  100.721   1.9553  101.673   3.9344   99.654   5.6645  103.556   5.4688   99.750   2.8394  101.692   2.6889 -1.942101 3.910514 
1 1 1    0   12    8 o   95.949   1.9018   92.207   3.6489   91.568   5.1970   92.829   5.1244   95.620   2.7175   96.279   2.6613 -0.6591644 3.803588 
1 1 1    0   12    9 f  174.354   2.7972  305.610   9.7447  300.600   14.023  310.289   13.551  172.950   4.0541  175.757   3.8550 -2.806595 5.594392 
1 1 1    0   12   10 o   67.485   1.8955   45.679   2.5573   46.132   3.6770   45.255   3.5589   67.806   2.7114   67.164   2.6494 0.6423874 3.790944 
1 1 1    0   12   11 o   37.708   2.6852   14.345   2.0241   14.788   2.9203   13.935   2.8079   38.266   3.8158   37.150   3.7791 1.115997 5.370452 
1 1 1    0   12   12 o   41.986   2.4043   17.823   2.0179   17.608   2.8911   18.028   2.8177   41.730   3.4641   42.243   3.3351 -0.5127029 4.808598 
1 1 1    0   12   13 o   72.319   2.0868   52.679   3.0143   54.322   4.4000   51.225   4.1379   73.370   2.9985   71.268   2.9031 2.102493 4.173567 
1 1 1    0   12   14 o   87.054   2.2348   76.555   3.8807   78.663   5.7302   74.769   5.2743   88.128   3.2510   85.979   3.0672 2.148735 4.469558 
1 1 1    0   12   15 o   51.098   2.6853   26.721   2.7431   25.744   3.8273   27.753   3.9337   50.132   3.8172   52.064   3.7777 -1.932060 5.370501 
1 1 1    0   13    1 o  146.693   1.6305  215.468   4.7825  221.058   6.7649  209.883   6.7621  148.597   2.2762  144.788   2.3352 3.809113 3.261030 
1 1 1    0   13    2 o   66.813   0.9691   44.634   1.2937   44.174   1.7873   45.140   1.8751   66.452   1.3448   67.174   1.3957 -0.7220459 1.938141 
1 1 1    0   13    3 o   91.177   1.1274   83.196   2.0547   79.992   2.9043   86.407   2.9073   89.418   1.6240   92.936   1.5641 -3.518127 2.254741 
1 1 1    0   13    4 o   66.253   1.4189   43.245   1.3694   44.920   3.4835   42.939   1.4893   66.985   2.6002   65.521   1.1365 1.464447 2.837705 
1 1 1    0   13    5 o   93.990   1.5250   91.475   2.2047   83.651   5.0713   93.298   2.4481   91.402   2.7742   96.578   1.2674 -5.175499 3.049971 
1 1 1    0   13    6 o  136.615   2.3791  187.377   6.4862  179.375   9.3548  194.785   9.0013  133.790   3.4961  139.440   3.2277 -5.649979 4.758180 
1 1 1    0   13    7 o  137.964   2.3123  190.838   6.3774  186.597   9.0850  194.959   8.9545  136.447   3.3291  139.481   3.2099 -3.034729 4.624599 
1 1 1    0   13    8 f  181.575   2.9628  330.949   10.744  335.039   15.663  327.316   14.764  182.614   4.2887  180.536   4.0890 2.078751 5.925612 
1 1 1    0   13    9 o  104.706   1.9540  110.107   4.0858  105.534   5.8561  114.444   5.7033  102.575   2.8545  106.837   2.6692 -4.262634 3.908054 
1 1 1    0   13   10 o   94.697   1.8889   89.825   3.5747   92.917   5.1811   87.015   4.9384   96.249   2.6915   93.146   2.6509 3.103027 3.777776 
1 1 1    0   13   11 o   78.516   1.8352   62.094   2.8764   59.851   4.1500   64.168   3.9903   77.133   2.6902   79.900   2.4971 -2.766243 3.670478 
1 1 1    0   13   12 o   62.820   1.9097   39.630   2.3966   41.619   3.4908   37.857   3.2963   64.306   2.7142   61.335   2.6871 2.971355 3.819365 
1 1 1    0   13   13 o  133.286   2.3740  179.376   6.3230  183.068   9.1653  176.023   8.7345  134.573   3.4053  131.998   3.3086 2.575043 4.747919 
1 1 1    0   13   14 o   67.540   2.4509   45.797   3.2959   50.736   4.9500   41.863   4.4175   70.776   3.4969   64.304   3.4348 6.471245 4.901710 
1 1 1    0   13   15 o   39.174   3.3334   15.960   2.6042   17.132   3.6594   14.758   3.7068   40.698   4.4958   37.650   4.9228 3.048199 6.666763 
1 1 1    0   14    0 o  258.682   3.9973  671.069   20.679  661.109   29.267  680.998   29.221  256.759   5.6992  260.605   5.6064 -3.845306 7.994559 
1 1 1    0   14    1 o  178.643   1.9379  319.553   6.9234  320.273   9.7528  318.822   9.8301  178.847   2.7266  178.439   2.7545 0.4081879 3.875725 
1 1 1    0   14    2 o   71.020   1.0371   50.632   1.4677   46.320   2.0971   54.771   2.0549   68.045   1.5410   73.995   1.3885 -5.950180 2.074245 
1 1 1    0   14    3 o  340.628   3.7360  1165.49   25.434  1167.64   36.675  1163.50   35.302  340.902   5.3791  340.353   5.1861 0.5488892 7.471956 
1 1 1    0   14    4 o   29.148   2.7958   9.4105   0.9316   7.7406   2.8219   9.6147   0.9869   27.295   5.3602   31.001   1.5918 -3.706320 5.591596 
1 1 1    0   14    5 o  262.501   3.5350  686.034   17.344  708.927   30.791  675.394   20.992  265.486   5.7990  259.517   4.0444 5.969208 7.070063 
1 1 1    0   14    6 o   31.319   3.6723   10.183   2.1877   13.168   3.1227   7.3051   3.0660   36.222   4.3104   26.416   5.9467 9.805885 7.344587 
1 1 1    0   14    7 o  293.309   4.7367  868.553   27.736  857.109   40.298  878.855   38.234  291.387   6.9148  295.231   6.4753 -3.843964 9.473335 
1 1 1    0   14    8 o  124.315   2.1591  155.071   5.3642  150.910   7.6645  159.067   7.5100  122.671   3.1240  125.959   2.9811 -3.287903 4.318174 
1 1 1    0   14    9 o  130.677   2.2200  171.438   5.8012  173.710   8.2996  169.267   8.1118  131.521   3.1552  129.833   3.1239 1.687393 4.440095 
1 1 1    0   14   10 o   88.605   1.8574   78.744   3.2898   80.731   4.7476   76.908   4.5629   89.677   2.6470   87.533   2.6064 2.143784 3.714861 
1 1 1    0   14   11 o   51.590   2.1504   26.824   2.2156   26.209   3.1969   27.393   3.0735   51.010   3.1336   52.171   2.9457 -1.160713 4.300726 
1 1 1    0   14   12 o   51.791   2.0832   27.015   2.1553   26.859   3.1193   27.156   2.9814   51.640   3.0203   51.943   2.8699 -0.3027878 4.166340 
1 1 1    0   14   13 o  109.002   2.3429  119.982   5.0884  123.604   7.5756  117.005   6.8684  110.450   3.4294  107.555   3.1930 2.895538 4.685730 
1 1 1    0   14   14 o   18.946   5.2867   2.5512   2.9181   2.4942   3.8132   2.6318   4.5332   18.370   7.1755   19.522   7.7658 -1.152121 10.57338 
1 1 1    0   14   15 o   58.253   2.7259   34.351   3.1448   32.174   4.1193   37.393   4.8690   56.128   3.6695   60.379   4.0320 -4.251202 5.451830 
1 1 1    0   15    1 o   61.216   1.1256   37.445   1.3764   34.880   1.9138   40.192   1.9810   59.047   1.6206   63.384   1.5627 -4.337463 2.251288 
1 1 1    0   15    2 o   72.151   1.0555   52.105   1.5201   47.898   2.1351   56.429   2.1646   69.196   1.5428   75.107   1.4410 -5.911613 2.111093 
1 1 1    0   15    3 o  125.215   1.4679  156.886   3.6751  157.421   5.2585  156.376   5.1383  125.422   2.0963  125.007   2.0552 0.4150772 2.935711 
1 1 1    0   15    4 o  130.919   1.7876  169.569   3.9155  175.285   8.3014  167.934   4.4404  132.282   3.1378  129.556   1.7137 2.725784 3.575248 
1 1 1    0   15    5 o  180.350   2.3855  330.617   7.2192  317.330   14.957  334.653   8.2429  177.850   4.2050  182.850   2.2540 -5.000000 4.770975 
1 1 1    0   15    6 o  109.506   2.0064  120.169   4.3918  116.912   6.2519  123.342   6.1707  108.036   2.8934  110.975   2.7802 -2.938187 4.012705 
1 1 1    0   15    7 o  131.988   2.3098  174.851   6.0912  169.196   8.7140  180.254   8.5179  129.889   3.3544  134.086   3.1763 -4.197189 4.619614 
1 1 1    0   15    8 o   79.933   1.8833   64.081   3.0090   62.989   4.3077   65.122   4.2049   79.264   2.7173   80.602   2.6084 -1.338905 3.766662 
1 1 1    0   15    9 o   87.220   1.8916   76.365   3.2945   75.401   4.7772   77.240   4.5495   86.686   2.7554   87.754   2.5922 -1.067825 3.783108 
1 1 1    0   15   10 o   31.262   3.3071   9.9125   2.0669   10.240   2.9729   9.6063   2.8756   31.761   4.6802   30.763   4.6737 0.9974213 6.614173 
1 1 1    0   15   11 o   38.162   2.7307   14.739   2.0671   17.409   3.0010   12.327   2.8515   41.478   3.6175   34.846   4.0916 6.632015 5.461427 
1 1 1    0   15   12 o   19.110   5.0750   2.8771   2.6628   1.8105   3.7361   3.9784   3.7961   17.596   7.0336   20.625   7.3179 -3.029242 10.15005 
1 1 1    0   15   13 o   62.192   2.6135   39.503   3.2291   37.060   4.7552   41.592   4.3987   60.331   3.9409   64.052   3.4337 -3.720497 5.226987 
1 1 1    0   15   14 o   62.891   2.5503   40.109   3.1854   46.890   4.6260   33.994   4.3928   67.992   3.4019   57.791   3.8006 10.20066 5.100697 
1 1 1    0   15   15 o   25.068   4.9185   7.0280   2.5966   8.6291   3.6726   5.4277   3.6717   27.790   6.6804   22.347   7.2207 5.442743 9.837032 
1 1 1    0   16    0 o  156.632   2.4563  245.564   7.6944  242.307   10.847  248.864   10.917  155.586   3.4857  157.678   3.4618 -2.092026 4.912621 
1 1 1    0   16    1 o  102.072   1.2652  104.240   2.5828  104.508   3.6606  103.974   3.6446  102.202   1.7909  101.941   1.7876 0.2612762 2.530361 
1 1 1    0   16    2 o   96.022   1.2551   91.914   2.4050   97.279   3.5497   87.361   3.2699   98.602   1.8000   93.442   1.7497 5.160019 2.510271 
1 1 1    0   16    3 o   78.775   1.1647   62.080   1.8346   62.300   2.6197   61.869   2.5702   78.911   1.6599   78.639   1.6342 0.2724152 2.329311 
1 1 1    0   16    4 o  161.192   2.1383  262.245   5.8319  256.528   12.000  264.013   6.6728  159.962   3.7510  162.423   2.0542 -2.461258 4.276617 
1 1 1    0   16    5 o   87.128   1.5385   77.373   2.0708   73.812   4.7891   78.192   2.2966   85.845   2.7894   88.411   1.2989 -2.565376 3.076935 
1 1 1    0   16    6 o   42.302   2.1335   18.819   1.2962   16.669   3.2197   19.235   1.4161   40.759   3.9497   43.845   1.6148 -3.085670 4.267088 
1 1 1    0   16    7 o   49.188   2.3484   24.301   2.3075   23.362   3.2991   25.201   3.2286   48.251   3.4187   50.124   3.2206 -1.872372 4.696779 
1 1 1    0   16    8 o   33.268   4.4995   0.0000   0.0000  ?   ?    11.162   2.9937  ?   ?    33.268   4.4995      ?      ? 
1 1 1    0   16    9 f   90.565   1.8763   82.275   3.3976   82.916   4.8676   81.665   4.7448   90.906   2.6772   90.224   2.6295 0.6828384 3.752542 
1 1 1    0   16   10 o   50.043   2.2290   25.308   2.2253   23.658   3.1815   26.888   3.1138   48.425   3.2849   51.661   3.0137 -3.235878 4.457947 
1 1 1    0   16   11 f   12.384   3.9082  -1.0459   1.9636  -0.6681   2.8671  -1.3796   2.6947   12.969   5.7097   11.799   5.3382 1.169875 7.816438 
1 1 1    0   16   12 o   27.154   4.5866   7.7480   2.6906   3.5394   3.7608   12.161   3.8511   19.945   7.2629   34.363   5.6035 -14.41860 9.173283 
1 1 1    0   16   13 o   71.236   2.3045   51.357   3.2830   51.917   4.6276   50.789   4.6582   71.635   3.2300   70.837   3.2880 0.7973328 4.609067 
1 1 1    0   16   14 o   39.301   3.5648   16.113   2.7858   18.427   4.0109   13.957   3.8723   42.115   4.7618   36.488   5.3063 5.626942 7.129655 
1 1 1    0   17    1 o  165.211   1.8371  273.285   6.0698  275.810   8.5591  270.729   8.6091  165.981   2.5783  164.442   2.6177 1.538757 3.674231 
1 1 1    0   17    2 o  157.620   1.7981  248.754   5.6586  248.119   8.2429  249.320   7.7821  157.424   2.6180  157.816   2.4656 -0.3910675 3.596261 
1 1 1    0   17    3 o   93.491   1.2778   87.368   2.3875   89.851   3.4552   85.100   3.3030   94.760   1.8231   92.222   1.7908 2.537926 2.555499 
1 1 1    0   17    4 o  267.903   3.4694  725.265   15.868  713.504   32.255  729.020   18.227  266.117   6.0603  269.689   3.3792 -3.572144 6.938765 
1 1 1    0   17    5 o   95.025   1.6142   93.816   2.4130   84.885   5.3752   96.070   2.7003   92.053   2.9196   97.996   1.3778 -5.943161 3.228403 
1 1 1    0   17    6 o   96.045   1.5722   92.552   2.3392   92.099   5.4481   92.655   2.5901   95.858   2.8418   96.233   1.3458 -0.3742905 3.144315 
1 1 1    0   17    7 o   36.412   3.0071   13.352   2.1890   13.245   3.1345   13.453   3.0583   36.266   4.3214   36.558   4.1828 -0.2916603 6.014218 
1 1 1    0   17    8 f   98.580   1.9639   97.406   3.8691  102.910   5.5662   92.262   5.3819  101.274   2.7481   95.885   2.8064 5.389267 3.927848 
1 1 1    0   17    9 o  115.452   2.0705  134.457   4.7659  126.830   6.8825  141.483   6.6060  112.265   3.0653  118.638   2.7841 -6.372986 4.140910 
1 1 1    0   17   10 o   92.486   1.9141   86.123   3.5350   84.285   5.1105   87.809   4.8951   91.521   2.7920   93.450   2.6191 -1.928711 3.828148 
1 1 1    0   17   11 o   27.058   5.0499   7.8907   2.7728   7.5694   3.8901   8.2226   3.9535   26.515   7.1653   27.601   7.1178 -1.086239 10.09975 
1 1 1    0   17   12 o   77.587   2.2773   60.952   3.5302   58.113   5.0093   63.753   4.9758   75.766   3.3058   79.407   3.1331 -3.640984 4.554623 
1 1 1    0   17   13 f   16.633   4.7634  -0.1385   2.9109  -6.2186   4.5532   4.0645   3.7856   12.710   6.1136   20.557   7.3064 -7.846364 9.526772 
1 1 1    0   17   14 o   72.831   2.3113   53.998   3.3647   53.662   4.8347   54.312   4.6856   72.588   3.3303   73.075   3.2060 -0.4867706 4.622699 
1 1 1    0   18    0 o  227.455   3.5207  518.634   16.008  516.744   22.978  520.417   22.315  227.044   5.0602  227.867   4.8964 -0.8232880 7.041375 
1 1 1    0   18    1 o   74.172   1.2242   55.121   1.8132   53.337   2.6108   56.783   2.5201   73.010   1.7880   75.334   1.6726 -2.324448 2.448369 
1 1 1    0   18    2 o  178.002   2.0359  317.571   7.2389  313.295   10.463  321.497   10.026  176.843   2.9582  179.160   2.7981 -2.316803 4.071865 
1 1 1    0   18    3 o  146.221   1.6943  214.119   4.9533  209.692   7.0426  218.452   6.9680  144.723   2.4331  147.720   2.3585 -2.997482 3.388621 
1 1 1    0   18    4 o   69.199   1.5452   48.650   1.6392   46.819   3.8371   49.059   1.8129   68.369   2.8062   70.030   1.2944 -1.660988 3.090332 
1 1 1    0   18    5 o   44.196   2.0975   21.527   1.3009   16.922   3.2156   22.428   1.4225   41.049   3.9168   47.344   1.5024 -6.294666 4.195035 
1 1 1    0   18    6 o   91.442   1.5215   82.906   2.1738   85.096   5.0457   82.407   2.4088   92.132   2.7383   90.752   1.3272 1.380157 3.042989 
1 1 1    0   18    7 o   30.657   3.0724   9.5782   1.7909   9.8160   2.2284   9.1446   3.0096   31.242   3.5663   30.072   5.0039 1.169523 6.144742 
1 1 1    0   18    8 o   60.353   2.0503   36.586   2.4743   36.238   3.5230   36.925   3.4760   60.067   2.9326   60.640   2.8661 -0.5731888 4.100529 
1 1 1    0   18    9 o   39.386   2.7315   15.783   2.1403   14.269   3.0740   17.207   2.9818   37.514   4.0971   41.259   3.6135 -3.744781 5.462928 
1 1 1    0   18   10 o   24.088   4.1956   6.1974   2.0170   7.2455   2.9077   5.2253   2.8004   26.042   5.7373   22.135   6.1233 3.907225 8.391130 
1 1 1    0   18   11 o   85.572   2.2215   73.894   3.7958   79.924   5.4536   68.228   5.2863   88.975   3.0647   82.168   3.2168 6.807060 4.442943 
1 1 1    0   18   12 f   56.200   2.6386   32.110   2.9646   32.068   4.1326   32.154   4.2553   56.176   3.6782   56.225   3.7842 -0.4841232E-01 5.277261 
1 1 1    0   18   13 o   69.405   2.3692   48.878   3.2855   51.105   4.6303   46.620   4.6626   71.024   3.2597   67.787   3.4392 3.237106 4.738496 
1 1 1    0   18   14 o   31.595   4.3474   10.853   2.6767   8.3134   3.7661   13.445   3.8050   27.311   6.8907   35.879   5.3026 -8.567772 8.694799 
1 1 1    0   19    1 o  119.178   1.4798  142.148   3.5162  142.241   5.1810  142.069   4.7876  119.210   2.1731  119.146   2.0091 0.6416321E-01 2.959520 
1 1 1    0   19    2 o   71.311   1.2648   50.671   1.7944   52.869   2.7021   48.938   2.3999   72.686   1.8588   69.935   1.7158 2.750938 2.529634 
1 1 1    0   19    3 o   90.366   1.2600   81.693   2.2764   84.732   3.2487   78.761   3.1908   92.017   1.7653   88.714   1.7983 3.302933 2.519956 
1 1 1    0   19    4 o   83.742   1.5522   72.552   2.0557   66.436   4.5617   74.111   2.3028   81.418   2.8014   86.066   1.3378 -4.647583 3.104415 
1 1 1    0   19    5 o  102.440   1.6413  108.587   2.7180   99.258   5.8539  111.150   3.0689   99.489   2.9420  105.392   1.4560 -5.903061 3.282562 
1 1 1    0   19    6 o   16.019   3.1930   3.1288   1.0687  -1.4723   3.0033   3.7960   1.1436   12.590   5.6690   19.448   2.9402 -6.857940 6.386057 
1 1 1    0   19    7 o   96.401   1.6128   91.581   2.7512   96.467   5.3906   89.860   3.1992   98.064   2.7485   94.738   1.6884 3.325546 3.225695 
1 1 1    0   19    8 f   63.920   1.9979   40.954   2.5483   45.046   3.7128   37.310   3.5040   66.935   2.7735   60.905   2.8766 6.030361 3.995861 
1 1 1    0   19    9 o   72.197   1.8838   52.480   2.7169   50.928   3.8996   53.945   3.7875   71.146   2.7406   73.248   2.5854 -2.101639 3.767640 
1 1 1    0   19   10 o   42.885   3.4295   19.071   2.8692   23.512   4.0240   14.480   4.0921   48.157   4.1780   37.613   5.4397 10.54332 6.858979 
1 1 1    0   19   11 o   21.458   4.6059   5.0629   2.2300   6.3555   2.7233   2.4320   3.8852   24.349   5.6892   18.567   7.2449 5.781374 9.211740 
1 1 1    0   19   12 o   88.873   2.2647   79.657   4.0185   86.516   5.8235   73.423   5.5522   92.534   3.1467   85.213   3.2578 7.320648 4.529369 
1 1 1    0   19   13 o   42.039   3.3537   18.416   2.8022   20.782   3.9745   16.078   3.9513   44.832   4.4327   39.246   5.0340 5.585655 6.707490 
1 1 1    0   20    0 o  279.320   4.5811  784.922   25.540  771.201   37.139  797.234   35.178  276.951   6.7049  281.688   6.2442 -4.736938 9.162153 
1 1 1    0   20    1 o  205.401   2.3546  423.174   9.6482  421.598   14.145  424.545   13.194  205.023   3.4496  205.780   3.2059 -0.7571564 4.709256 
1 1 1    0   20    2 o  140.150   1.6364  196.604   4.5832  199.235   6.6333  194.200   6.3400  141.044   2.3515  139.257   2.2764 1.786942 3.272820 
1 1 1    0   20    3 o   87.224   1.2575   76.164   2.1931   74.213   3.1021   78.113   3.1009   86.106   1.8013   88.342   1.7551 -2.235603 2.514978 
1 1 1    0   20    4 o  158.799   2.2144  255.881   5.8326  247.885   12.309  258.196   6.6233  157.031   3.9193  160.568   2.0625 -3.536896 4.428889 
1 1 1    0   20    5 o   51.101   1.8361   27.731   1.3487   23.998   3.3247   28.466   1.4756   48.869   3.4016   53.332   1.3834 -4.463326 3.672200 
1 1 1    0   20    6 o  174.886   2.3177  311.961   6.8062  298.528   14.069  316.066   7.7768  172.171   4.0858  177.602   2.1894 -5.431137 4.635388 
1 1 1    0   20    7 o   67.363   1.6130   46.961   1.8038   42.967   3.7451   48.167   2.0583   65.374   2.8644   69.353   1.4840 -3.978920 3.225945 
1 1 1    0   20    8 o   50.008   2.2926   25.358   2.2789   22.796   3.2834   27.740   3.1656   47.530   3.4540   52.487   3.0156 -4.957237 4.585179 
1 1 1    0   20    9 o  165.300   2.9907  278.587   9.8384  264.808   14.424  290.574   13.453  161.313   4.4709  169.287   3.9736 -7.974228 5.981496 
1 1 1    0   20   10 o  111.654   2.3432  125.646   5.2178  131.329   7.7346  120.900   7.0686  113.934   3.3943  109.375   3.2313 4.558228 4.686474 
1 1 1    0   20   11 f   83.382   3.1706   70.339   5.2873   70.339   5.2873  ?   ?    83.382   3.1706  ?   ?       ?      ? 
1 1 1    0   20   12 o   18.042   4.8304   1.6618   2.6869   5.1724   3.7715  -1.9565   3.8289   22.224   7.3215   13.860   6.3028 8.364452 9.660714 
1 1 1    0   20   13 o   21.140   5.0922   4.4924   2.6495   6.1410   3.7640   2.8733   3.7302   23.628   7.2634   18.651   7.1389 4.977551 10.18439 
1 1 1    0   21    1 o  111.622   1.4188  124.781   3.1609  124.227   4.6146  125.269   4.3385  111.385   2.0715  111.860   1.9393 -0.4751892 2.837572 
1 1 1    0   21    2 o   27.174   2.4486   7.1678   1.3044   9.5510   2.0498   5.5460   1.6909   30.848   3.3223   23.499   3.5978 7.348862 4.897175 
1 1 1    0   21    3 o  140.905   1.6325  198.951   4.6003  201.111   6.5207  196.812   6.4910  141.667   2.3014  140.143   2.3158 1.524094 3.264915 
1 1 1    0   21    4 o   84.210   1.5511   72.363   2.1059   68.868   4.6004   73.289   2.3686   82.847   2.7764   85.573   1.3839 -2.725746 3.102247 
1 1 1    0   21    5 o  148.534   2.0911  230.331   5.1891  205.214   10.600  238.247   5.9508  142.837   3.7106  154.231   1.9292 -11.39374 4.182142 
1 1 1    0   21    6 o   43.962   2.0078   20.549   1.1777   17.934   3.1783   20.966   1.2680   42.162   3.7691   45.761   1.3855 -3.598354 4.015661 
1 1 1    0   21    7 o   40.932   2.1286   17.320   1.3180   16.209   3.1096   17.563   1.4551   40.009   3.8861   41.855   1.7383 -1.845963 4.257183 
1 1 1    0   21    8 o   50.220   2.2417   25.427   2.2496   26.137   3.2652   24.786   3.1037   50.880   3.2087   49.560   3.1313 1.320606 4.483353 
1 1 1    0   21    9 o  127.319   2.4723  163.309   6.2716  168.308   9.3402  159.205   8.4634  129.043   3.6190  125.594   3.3693 3.449348 4.944661 
1 1 1    0   21   10 o   92.059   2.2131   85.603   4.0747   86.480   5.7816   84.739   5.7434   92.529   3.1242   91.589   3.1354 0.9395065 4.426265 
1 1 1    0   21   11 o   91.459   2.2766   84.846   4.1503   79.228   5.9766   90.079   5.7677   88.475   3.3775   94.442   3.0536 -5.967369 4.553254 
1 1 1    0   21   12 o   19.010   5.0242   2.5215   2.9305  -2.3026   4.6411   5.7202   3.7792   15.101   6.8862   22.920   7.3177 -7.819633 10.04831 
1 1 1    0   21   13 o   25.898   4.8329   7.5724   2.6181   10.221   3.7935   5.1631   3.6179   30.129   6.4813   21.667   7.1709 8.461412 9.665832 
1 1 1    0   22    0 o  173.649   2.9748  302.676   10.309  301.913   15.075  303.346   14.129  173.423   4.3465  173.876   4.0628 -0.4531403 5.949652 
1 1 1    0   22    1 o  107.534   1.4251  115.744   3.0546  116.875   4.5183  114.791   4.1455  108.011   2.0916  107.058   1.9361 0.9532547 2.850121 
1 1 1    0   22    2 o  114.158   1.4399  130.552   3.2868  130.692   4.6971  130.417   4.6008  114.216   2.0563  114.100   2.0161 0.1160202 2.879738 
1 1 1    0   22    3 o  138.264   1.9753  191.596   5.1996  191.011   6.4300  192.699   8.8386  138.035   2.3291  138.493   3.1910 -0.4577942 3.950600 
1 1 1    0   22    4 o  157.728   2.1722  251.942   5.7783  245.676   11.930  253.863   6.6048  156.268   3.8170  159.188   2.0745 -2.920700 4.344348 
1 1 1    0   22    5 o   41.222   2.0625   17.170   1.2608   16.958   3.0942   17.212   1.3807   40.994   3.7740   41.451   1.6654 -0.4564362 4.125095 
1 1 1    0   22    6 o   67.959   1.5834   49.016   1.5988   42.473   3.7833   50.438   1.7640   64.943   2.9128   70.975   1.2427 -6.031792 3.166821 
1 1 1    0   22    7 o  108.745   1.7669  120.467   3.4124  115.426   6.4885  122.394   4.0120  107.015   3.0316  110.476   1.8158 -3.460968 3.533778 
1 1 1    0   22    8 o  133.744   2.5571  181.289   6.8135  172.908   9.9359  188.729   9.3612  130.745   3.7997  136.742   3.4230 -5.997162 5.114138 
1 1 1    0   22    9 o   67.762   2.4049   46.466   3.2569   47.763   4.5656   45.122   4.6474   68.743   3.3207   66.781   3.4796 1.962234 4.809865 
1 1 1    0   22   10 o   89.119   2.2993   80.434   4.0958   79.968   5.8840   80.872   5.7047   88.848   3.3112   89.391   3.1909 -0.5422211 4.598507 
1 1 1    0   22   11 o   79.084   2.2932   63.445   3.6221   62.947   5.2499   63.897   5.0039   78.757   3.3330   79.411   3.1506 -0.6542816 4.586421 
1 1 1    0   22   12 o   17.027   4.8889   1.4481   2.6692  -0.1103   3.8299   2.9201   3.7221   15.372   6.6837   18.682   7.1369 -3.309649 9.777859 
1 1 1    0   23    1 o   58.015   1.4164   33.661   1.6194   34.026   2.5213   33.405   2.1127   58.274   2.1633   57.756   1.8290 0.5177956 2.832871 
1 1 1    0   23    2 f  158.934   1.8245  253.308   5.7995  254.677   8.1897  251.931   8.2138  159.367   2.5694  158.502   2.5911 0.8652649 3.649064 
1 1 1    0   23    3 o  134.374   1.5837  181.078   4.2538  179.944   6.1106  182.144   5.9252  133.960   2.2808  134.789   2.1979 -0.8294220 3.167463 
1 1 1    0   23    4 o  191.880   2.5422  374.280   8.2893  365.810   16.922  376.954   9.5082  189.999   4.4532  193.761   2.4536 -3.761795 5.084415 
1 1 1    0   23    5 o   79.181   1.5331   63.939   1.9148   61.318   4.3126   64.583   2.1370   78.058   2.7624   80.304   1.3306 -2.245995 3.066160 
1 1 1    0   23    6 o   97.053   1.5866   94.918   2.4636   94.035   5.4909   95.141   2.7566   96.647   2.8407   97.459   1.4142 -0.8117905 3.173269 
1 1 1    0   23    7 o  119.266   2.0577  144.262   4.2858  141.131   8.4077  145.361   4.9816  118.180   3.5572  120.352   2.0696 -2.172226 4.115419 
1 1 1    0   23    8 o   87.658   2.2784   77.841   3.9820   71.417   5.6648   84.116   5.5986   84.031   3.3707   91.286   3.0665 -7.254639 4.556879 
1 1 1    0   23    9 o   38.564   3.6358   15.332   2.7992   16.498   3.9863   14.198   3.9318   40.047   4.9770   37.081   5.3015 2.965286 7.271631 
1 1 1    0   23   10 o   30.766   4.5898   10.222   2.7954   7.3031   3.9621   13.115   3.9447   25.899   7.3229   35.632   5.5352 -9.732990 9.179540 
1 1 1    0   23   11 o   16.307   4.8235   0.8723   2.6668  -0.2631   3.8362   1.9340   3.7097   15.229   6.6552   17.384   6.9839 -2.155076 9.647080 
1 1 1    0   23   12 o   73.051   2.3874   54.431   3.4840   57.503   5.0715   51.685   4.7945   74.996   3.3812   71.105   3.3714 3.890968 4.774811 
1 1 1    0   24    0 o   83.635   1.8336   70.004   3.0554   71.144   4.5398   69.060   4.1309   84.250   2.6942   83.021   2.4879 1.229172 3.667226 
1 1 1    0   24    1 o   43.658   1.6108   19.067   1.3948   19.556   2.1251   18.698   1.8488   44.139   2.4073   43.177   2.1410 0.9621391 3.221586 
1 1 1    0   24    2 o   52.876   1.4413   28.061   1.5230   27.137   2.1729   28.953   2.1352   52.016   2.0886   53.736   1.9868 -1.719852 2.882633 
1 1 1    0   24    3 o   55.075   1.3638   30.567   1.4840   29.427   2.2596   31.431   1.9678   54.154   2.0863   55.995   1.7571 -1.841106 2.727662 
1 1 1    0   24    4 o  117.266   1.6805  137.359   3.3448  139.533   6.9133  136.694   3.8220  117.735   2.9359  116.796   1.6362 0.9388580 3.361067 
1 1 1    0   24    5 o  130.492   1.9155  175.919   4.1222  163.344   8.6654  179.597   4.6864  127.152   3.4075  133.832   1.7509 -6.679604 3.830981 
1 1 1    0   24    6 o  145.249   2.1553  210.809   4.9990  215.617   11.250  209.626   5.5801  145.939   3.8544  144.560   1.9300 1.378159 4.310632 
1 1 1    0   24    7 o   62.186   1.8608   36.274   1.5246   42.566   4.4940   35.456   1.6207   64.878   3.4634   59.493   1.3621 5.385189 3.721662 
1 1 1    0   24    8 o   23.821   5.0222   5.9137   2.7484   2.9636   3.9241   8.7544   3.8506   19.293   7.3403   28.350   6.8564 -9.056528 10.04438 
1 1 1    0   24    9 o   22.890   5.2349   5.4652   2.7437   6.2771   3.9513   4.7093   3.8127   24.161   7.4450   21.619   7.3613 2.542002 10.46981 
1 1 1    0   24   10 o   42.414   3.3865   18.490   2.8675   19.992   4.1015   17.054   4.0106   44.133   4.6467   40.695   4.9276 3.437557 6.773005 
1 1 1    0   24   11 o   98.789   2.3562   99.430   4.6417   98.009   6.8008  100.670   6.3510   98.055   3.4679   99.523   3.1907 -1.467400 4.712398 
1 1 1    0   25    1 o   43.571   1.6989   19.010   1.4492   19.375   2.3079   18.773   1.8620   43.895   2.6289   43.247   2.1528 0.6482010 3.397870 
1 1 1    0   25    2 o   19.314   3.2319   4.0750   1.4088   0.8871   2.1402   6.5125   1.8715   13.238   5.3102   25.391   3.6853 -12.15306 6.463703 
1 1 1    0   25    3 o   41.347   1.6412   17.403   1.3242   16.001   2.0679   18.378   1.7242   39.894   2.5917   42.800   2.0142 -2.905865 3.282370 
1 1 1    0   25    4 o   52.449   1.7022   27.164   1.4354   28.498   3.2227   26.833   1.6032   53.156   3.0314   51.743   1.5492 1.412769 3.404327 
1 1 1    0   25    5 o   91.181   1.5429   84.159   2.2712   82.265   4.9848   84.655   2.5514   90.425   2.7563   91.937   1.3876 -1.512398 3.085853 
1 1 1    0   25    6 o   77.237   1.7296   57.601   1.8835   63.440   5.0496   56.657   2.0300   79.268   3.1851   75.206   1.3496 4.062393 3.459284 
1 1 1    0   25    7 o   22.525   3.3999   8.4678   1.2094  -2.0795   4.0218   9.5164   1.2681   14.267   6.4804   30.784   2.0596 -16.51645 6.799855 
1 1 1    0   25    8 o  152.080   2.7552  235.497   8.3767  237.342   12.038  233.765   11.663  152.624   3.9438  151.536   3.8484 1.087234 5.510320 
1 1 1    0   25    9 o  104.392   2.3321  110.797   4.8573  107.580   7.0548  113.696   6.6975  102.886   3.4284  105.897   3.1623 -3.010765 4.664145 
1 1 1    0   25   10 o   78.272   2.3102   62.200   3.6098   65.340   5.3074   59.497   4.9241   80.084   3.3136   76.459   3.2201 3.625023 4.620480 
1 1 1    0   25   11 o   49.590   2.8429   25.615   2.8158   27.137   4.1095   24.268   3.8660   50.969   4.0313   48.211   4.0095 2.758381 5.685743 
1 1 1    0   26    0 o  173.413   2.7938  302.732   9.6798  306.569   14.046  299.262   13.358  174.435   4.0262  172.391   3.8744 2.043732 5.587615 
1 1 1    0   26    1 o   95.229   1.3689   90.984   2.6048   91.492   3.7704   90.519   3.6028   95.477   1.9745   94.982   1.8966 0.4953766 2.737853 
1 1 1    0   26    2 o  101.210   1.4039  102.957   2.8362   99.862   4.1020  105.791   3.9259   99.738   2.0564  102.683   1.9116 -2.945114 2.807705 
1 1 1    0   26    3 o   52.131   1.4164   27.570   1.4539   25.270   2.2052   29.338   1.9336   50.169   2.1978   54.093   1.7873 -3.923779 2.832815 
1 1 1    0   26    4 f  128.067   1.8542  166.903   3.9519  161.311   8.2922  168.546   4.4952  126.464   3.2785  129.669   1.7334 -3.205246 3.708483 
1 1 1    0   26    5 o  159.989   2.3255  257.641   6.0080  260.707   13.275  256.851   6.7375  160.073   4.1466  159.906   2.1067 0.1669464 4.651056 
1 1 1    0   26    6 o   52.302   2.2139   27.204   1.6721   28.252   4.2880   27.016   1.8158   52.709   4.0676   51.896   1.7495 0.8124313 4.427892 
1 1 1    0   26    7 o   54.214   2.1544   29.804   1.5591   29.602   4.3404   29.834   1.6705   53.885   4.0275   54.544   1.5314 -0.6585083 4.308778 
1 1 1    0   26    8 o   28.720   3.8123   8.6097   1.5237   8.8500   4.0032   8.5690   1.6477   28.316   7.0803   29.124   2.8288 -0.8080444 7.624507 
1 1 1    0   26    9 o   70.719   2.3583   50.980   3.3315   50.170   4.8072   51.728   4.6211   70.142   3.4268   71.296   3.2408 -1.153938 4.716507 
1 1 1    0   26   10 o   49.512   2.9472   25.132   2.9136   25.925   4.2693   24.441   3.9861   50.216   4.2510   48.809   4.0834 1.407360 5.894471 
1 1 1    0   27    1 o   33.221   2.1473   11.149   1.4127   9.2355   1.9707   13.171   2.0262   30.262   3.2561   36.179   2.8003 -5.916756 4.294603 
1 1 1    0   27    2 o   52.980   1.6344   28.215   1.7251   27.965   2.5491   28.426   2.3431   52.753   2.4161   53.208   2.2019 -0.4552155 3.268869 
1 1 1    0   27    3 o   47.581   2.5165   26.129   1.7275   18.364   3.9798   27.932   1.9176   42.396   4.6936   52.765   1.8171 -10.36883 5.033034 
1 1 1    0   27    4 o  118.991   1.9829  145.096   3.6680  138.724   8.4048  146.596   4.0768  117.068   3.5897  120.914   1.6858 -3.845879 3.965870 
1 1 1    0   27    5 o   54.258   2.1128   28.732   1.7436   31.318   4.2418   28.206   1.9126   55.505   3.8211   53.012   1.8040 2.493130 4.225578 
1 1 1    0   27    6 o  113.051   1.9384  128.913   3.3924  129.061   7.9043  128.880   3.7559  112.766   3.5048  113.336   1.6570 -0.5705795 3.876705 
1 1 1    0   27    7 o  106.893   1.8949  110.518   3.0648  122.721   7.5405  108.103   3.3544  109.981   3.4281  103.805   1.6157 6.176132 3.789784 
1 1 1    0   27    8 o   16.733   4.8525   1.1050   2.6371   2.7015   3.8695  -0.2798   3.6037   18.649   7.2398   14.818   6.4631 3.831487 9.704925 
1 1 1    0   27    9 o   78.166   2.3028   61.797   3.5903   66.704   5.3195   57.692   4.8658   80.991   3.2840   75.342   3.2291 5.649155 4.605659 
1 1 1    0   28    0 o  112.826   2.0325  127.822   4.5835  127.300   6.5942  128.309   6.3754  112.594   2.9283  113.057   2.8196 -0.4620361 4.065087 
1 1 1    0   28    1 o   25.270   2.9368   6.6278   1.4338   6.9244   1.9224   6.2560   2.1526   26.147   3.6761   24.392   4.5811 1.754513 5.873675 
1 1 1    0   28    2 o  166.455   1.9529  279.063   6.4972  279.508   9.3644  278.651   9.0220  166.562   2.8111  166.349   2.7118 0.2126465 3.905877 
1 1 1    0   28    3 o   80.648   1.8705   63.695   2.4935   68.874   5.4277   62.309   2.8073   82.499   3.2896   78.798   1.7813 3.700447 3.740900 
1 1 1    0   28    4 o   55.207   2.4007   28.763   1.5502   33.615   5.2158   28.293   1.6235   57.295   4.5517   53.119   1.5282 4.175861 4.801426 
1 1 1    0   28    5 o   78.910   1.7501   59.992   2.1597   67.154   5.1057   58.431   2.3834   81.488   3.1328   76.333   1.5612 5.154861 3.500276 
1 1 1    0   28    6 o  112.478   1.9201  124.941   3.3853  132.411   7.8707  123.245   3.7499  114.156   3.4474  110.801   1.6922 3.354202 3.840284 
1 1 1    0   28    7 o   69.763   1.9746   50.529   2.2070   47.057   4.8225   51.449   2.4823   67.959   3.5481   71.566   1.7342 -3.607185 3.949253 
1 1 1    0   28    8 o   18.711   4.3343   1.8007   1.5454   7.3601   3.9029   0.7669   1.6830   25.643   7.2737   11.779   4.7156 13.86420 8.668536 
1 1 1    0   28    9 o   39.134   4.8525   16.960   3.7980   16.960   3.7980  ?   ?    39.134   4.8525  ?   ?       ?      ? 
1 1 1    0   29    1 o   43.367   1.6697   18.957   1.4446   20.517   2.0452   17.404   2.0407   45.162   2.2643   41.573   2.4544 3.588482 3.339346 
1 1 1    0   29    2 o  103.577   1.3979  107.868   2.8929  105.610   4.1604  109.982   4.0253  102.514   2.0292  104.641   1.9234 -2.126396 2.795893 
1 1 1    0   29    3 o  135.937   2.1311  182.967   4.5288  192.921   10.551  180.719   5.0142  137.716   3.8306  134.158   1.8688 3.558914 4.262176 
1 1 1    0   29    4 o   75.524   1.8530   54.967   2.1315   61.410   5.2100   53.672   2.3360   77.889   3.3445   73.159   1.5965 4.729485 3.706007 
1 1 1    0   29    5 o   66.101   2.0038   44.839   1.9423   43.128   4.7934   45.176   2.1246   65.099   3.6816   67.103   1.5830 -2.004013 4.007522 
1 1 1    0   29    6 o   45.642   2.3791   19.638   1.5842   23.653   4.1463   18.951   1.7142   47.892   4.3288   43.392   1.9753 4.499775 4.758200 
1 1 1    0   29    7 o   99.146   1.9037   92.834   3.3169  113.600   6.7780   86.296   3.8034  105.711   3.2059   92.581   2.0541 13.12994 3.807495 
1 1 1    0   29    8 o   48.342   2.2318   22.603   1.7000   26.857   4.0118   21.672   1.8768   50.459   3.9753   46.224   2.0301 4.235611 4.463699 
1 1 1    0   30    0 o  172.162   2.8733  299.131   9.8862  297.510   14.232  300.643   13.743  171.680   4.1449  172.644   3.9803 -0.9644012 5.746517 
1 1 1    0   30    1 o   20.976   3.2719   4.6959   1.3419   5.6582   1.9035   3.7451   1.8921   23.199   4.2620   18.754   4.9655 4.445036 6.543722 
1 1 1    0   30    2 o   35.564   2.3242   13.574   1.5563   9.6809   2.4007   16.397   2.0440   30.806   3.8966   40.322   2.5347 -9.516104 4.648408 
1 1 1    0   30    3 o   72.072   1.8160   51.749   1.8568   53.311   4.8571   51.482   2.0094   72.486   3.3504   71.659   1.4021 0.8261719 3.631908 
1 1 1    0   30    4 f   77.336   1.8470   58.511   2.2079   63.359   5.2547   57.471   2.4331   78.997   3.3259   75.675   1.6076 3.322250 3.694047 
1 1 1    0   30    5 o   21.257   4.3662   3.8076   1.5047   7.0375   3.9842   3.2703   1.6250   25.060   7.4271   17.453   4.5928 7.607454 8.732419 
1 1 1    0   30    6 o   59.765   1.9934   34.458   1.7603   38.742   4.4710   33.673   1.9150   61.623   3.6277   57.907   1.6535 3.716255 3.986803 
1 1 1    0   30    7 o   52.578   3.8475   29.330   4.0459   29.330   4.0459  ?   ?    52.578   3.8475  ?   ?       ?      ? 
1 1 1    0   31    1 o   85.951   1.3533   74.310   2.3244   73.528   3.3455   75.039   3.2318   85.504   1.9563   86.399   1.8703 -0.8951569 2.706502 
1 1 1    0   31    2 o   71.683   1.8828   53.373   2.3485   49.163   4.5541   54.898   2.7411   69.488   3.2769   73.879   1.8551 -4.390198 3.765566 
1 1 1    0   31    3 o   22.162   3.8984   6.2526   1.4822   2.5058   3.8111   6.9204   1.6089   18.228   7.1614   26.095   3.0827 -7.867676 7.796732 
1 1 1    0   31    4 o   34.254   3.3230   12.564   1.4307   11.954   4.0070   12.653   1.5317   33.073   6.2849   35.436   2.1612 -2.363476 6.646089 
1 1 1    0   31    5 o   60.801   2.0741   36.540   1.8223   38.942   4.6928   36.114   1.9775   61.646   3.8062   59.956   1.6491 1.689953 4.148142 
1 1 1    0   32    0 o   87.486   2.1623   77.359   3.7626   74.414   5.5592   79.849   5.1113   85.906   3.2356   89.066   2.8694 -3.160660 4.324658 
1 1 1    0   32    1 o  128.585   1.6196  167.199   4.1510  158.917   6.0279  174.669   5.7246  125.496   2.4016  131.675   2.1737 -6.179672 3.239282 
1 1 1    0   32    2 o  124.666   2.0868  159.447   4.8902  151.534   8.3955  163.510   6.0161  122.003   3.4407  127.330   2.3624 -5.327637 4.173644 
1 1 1    0   32    3 o   24.555   3.8178   7.6838   1.5253   4.1542   3.5146   8.5029   1.6930   20.177   7.0529   28.933   2.9257 -8.756636 7.635618 
1 1 1    0   32    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    2 o   70.553   1.1045   49.826   1.5577   49.826   1.5577   49.826   1.5577   70.553   1.1045   70.553   1.1045 0.000000 0.000000 
1 1 1    1    0    3 o  442.661   6.7022  1974.43   59.270  2009.01   84.509  1940.95   83.148  446.483   9.4734  438.840   9.4834 0.000000 0.000000 
1 1 1    1    0    4 o   65.650   1.1425   43.182   1.4978   43.552   2.1392   42.826   2.0979   65.925   1.6246   65.374   1.6067 0.000000 0.000000 
1 1 1    1    0    5 o   18.966   2.4485   3.9386   0.8232   3.4472   1.2263   4.3418   1.1107   17.282   4.0896   20.650   2.6937 0.000000 0.000000 
1 1 1    1    0    6 o   44.468   1.1956   19.407   1.0457   22.772   1.6524   17.159   1.3506   47.616   1.7402   41.319   1.6399 0.000000 0.000000 
1 1 1    1    0    7 o   45.669   1.2864   20.931   1.1696   19.628   1.6229   22.339   1.6872   44.182   1.8436   47.155   1.7947 0.000000 0.000000 
1 1 1    1    0    8 o  207.842   3.2685  433.185   13.549  430.787   18.612  435.889   19.763  207.247   4.4950  208.437   4.7463 0.000000 0.000000 
1 1 1    1    0    9 o  195.909   3.1186  384.348   12.183  374.322   16.641  395.927   17.884  193.170   4.3120  198.647   4.5066 0.000000 0.000000 
1 1 1    1    0   10 o   31.862   3.9352   11.971   2.0128   15.428   2.6879   7.5583   3.0372   38.782   3.5200   24.941   7.0393 0.000000 0.000000 
1 1 1    1    0   11 o  199.688   3.1674  400.877   12.621  403.545   17.459  397.958   18.265  200.411   4.3605  198.965   4.5954 0.000000 0.000000 
1 1 1    1    0   12 o  236.239   5.1420  561.996   24.269  561.996   24.269  561.996   24.269  236.239   5.1420  236.239   5.1420 0.000000 0.000000 
1 1 1    1    0   13 o   76.199   1.7719   58.292   2.6892   59.901   3.9422   56.891   3.6778   77.175   2.5603   75.223   2.4503 0.000000 0.000000 
1 1 1    1    0   14 o  101.877   1.8572  104.148   3.7759  108.247   5.4655  100.404   5.2225  103.795   2.6366   99.960   2.6163 0.000000 0.000000 
1 1 1    1    0   15 o   66.339   1.7492   44.104   2.3068   47.587   3.4290   41.225   3.1177   68.722   2.5021   63.956   2.4451 0.000000 0.000000 
1 1 1    1    0   16 o   38.221   3.2575   15.405   2.4236   16.073   3.5839   14.842   3.2900   38.964   4.7137   37.478   4.4974 0.000000 0.000000 
1 1 1    1    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    2 o   19.819   0.7691   3.9582   0.3002   3.7552   0.4605   4.1082   0.3958   19.374   1.1883   20.265   0.9767 -0.8916473 1.538197 
1 1 1    1    1    3 o  204.246   2.5444  421.255   8.9250  424.474   10.284  411.436   17.963  205.936   2.4970  202.556   4.4340 3.380493 5.088744 
1 1 1    1    1    4 o  145.880   1.5590  213.045   4.5479  211.361   6.4656  214.694   6.3983  145.309   2.2248  146.452   2.1844 -1.144012 3.117923 
1 1 1    1    1    5 o   94.663   1.0577   89.667   2.0025   90.714   2.8321   88.621   2.8318   95.216   1.4872   94.110   1.5045 1.105858 2.115484 
1 1 1    1    1    6 o   27.751   1.2047   7.7361   0.6655   6.9190   0.9458   8.5371   0.9365   26.293   1.7986   29.209   1.6031 -2.915680 2.409309 
1 1 1    1    1    7 o   87.513   1.0187   76.612   1.7827   78.470   2.5297   74.779   2.5127   88.567   1.4281   86.459   1.4531 2.108650 2.037393 
1 1 1    1    1    8 o  197.011   2.1376  388.491   8.4198  381.661   11.721  395.773   12.103  195.225   3.0020  198.798   3.0440 -3.572464 4.275252 
1 1 1    1    1    9 o  200.461   2.2277  402.559   8.9313  402.037   12.609  403.086   12.653  200.331   3.1470  200.592   3.1538 -0.2603455 4.455370 
1 1 1    1    1   10 o  149.292   1.7092  223.141   5.1031  220.016   7.1940  226.307   7.2400  148.239   2.4265  150.345   2.4078 -2.106049 3.418379 
1 1 1    1    1   11 o  123.347   1.8314  155.833   4.2647  163.356   5.3001  142.015   7.1826  127.714   2.0750  118.980   3.0184 8.734550 3.662829 
1 1 1    1    1   12 f   79.888   1.2193   63.844   1.9448   64.871   2.8434   62.942   2.6660   80.489   1.7664   79.288   1.6812 1.200691 2.438520 
1 1 1    1    1   13 o   98.701   1.2719   97.626   2.5104   99.718   3.5840   95.611   3.5174   99.739   1.7967   97.663   1.8008 2.076134 2.543794 
1 1 1    1    1   14 o   28.760   1.9591   8.4260   1.1124   9.2715   1.5111   7.4258   1.6436   30.372   2.4877   27.148   3.0271 3.223703 3.918185 
1 1 1    1    1   15 o   59.310   1.3722   35.414   1.6239   33.284   2.3255   37.441   2.2687   57.555   2.0203   61.066   1.8576 -3.510651 2.744481 
1 1 1    1    1   16 o  132.281   1.6328  176.367   4.3195  178.162   6.1079  174.571   6.1096  132.960   2.2969  131.602   2.3212 1.357819 3.265550 
1 1 1    1    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    2 o   50.828   0.6233   25.852   0.6332   25.470   0.9089   26.212   0.8825   50.463   0.9006   51.193   0.8620 -0.7299385 1.246620 
1 1 1    1    2    3 f  203.574   2.4963  411.745   8.7178  408.574   10.002  421.771   17.786  202.046   2.4751  205.102   4.3358 -3.055908 4.992553 
1 1 1    1    2    4 o  223.894   2.9420  504.494   12.380  507.080   15.136  499.271   21.516  224.908   3.3650  222.880   4.8268 2.027649 5.883950 
1 1 1    1    2    5 o   26.829   0.9851   7.1739   0.5274   6.5696   0.7225   7.8634   0.7717   25.624   1.4097   28.034   1.3763 -2.410059 1.970137 
1 1 1    1    2    6 o  397.349   4.2006  1592.87   33.382  1595.93   47.225  1589.80   47.193  397.733   5.9368  396.964   5.9442 0.7688904 8.401143 
1 1 1    1    2    7 o  164.575   2.4838  271.440   8.1750  267.755   11.559  275.128   11.564  163.455   3.5357  165.695   3.4895 -2.239899 4.967660 
1 1 1    1    2    8 o  139.417   1.5404  194.624   4.2919  197.906   5.9870  191.154   6.1557  140.629   2.1286  138.205   2.2270 2.424240 3.080720 
1 1 1    1    2    9 f  195.641   2.1730  383.409   8.5025  383.557   12.031  383.262   12.018  195.678   3.0741  195.603   3.0720 0.7519531E-01 4.345954 
1 1 1    1    2   10 o   82.810   1.2157   68.554   2.0091   67.685   2.7459   69.557   2.9475   82.246   1.6693   83.373   1.7677 -1.126648 2.431315 
1 1 1    1    2   11 o   85.535   1.2591   73.242   2.1535   71.061   3.0317   75.464   3.0594   84.248   1.7993   86.821   1.7619 -2.573326 2.518247 
1 1 1    1    2   12 o   85.610   1.2222   73.378   2.0925   72.079   2.9438   74.705   2.9750   84.843   1.7349   86.376   1.7221 -1.532555 2.444486 
1 1 1    1    2   13 o  118.516   1.4312  140.919   3.3915  137.355   4.8034  144.462   4.7891  117.016   2.0525  120.016   1.9952 -2.999550 2.862418 
1 1 1    1    2   14 o   61.589   1.2185   38.064   1.4989   38.831   2.0780   37.232   2.1640   62.241   1.6693   60.937   1.7756 1.304028 2.437098 
1 1 1    1    2   15 o   52.844   1.4651   28.261   1.5298   29.505   2.0398   26.663   2.3128   54.205   1.8816   51.483   2.2462 2.722157 2.930128 
1 1 1    1    2   16 o   49.598   2.4049   22.801   2.1366   20.348   2.4636   30.246   4.2918   44.849   2.7465   54.347   3.9485 -9.497654 4.809799 
1 1 1    1    3    0 o   24.803   1.2188   6.1126   0.5889   8.4397   0.9100   4.4357   0.7725   28.797   1.5800   20.808   1.8561 7.988880 2.437549 
1 1 1    1    3    1 o   55.535   0.8028   30.854   0.8917   30.854   0.8917  ?   ?    55.535   0.8028  ?   ?       ?      ? 
1 1 1    1    3    2 o  239.632   3.2011  578.022   14.207  572.593   25.390  580.497   17.142  238.627   5.3200  240.636   3.5619 -2.008331 6.402280 
1 1 1    1    3    3 o  141.301   1.6700  190.545   4.0605  182.285   4.6280  218.166   8.4630  134.984   1.7143  147.618   2.8665 -12.63365 3.340006 
1 1 1    1    3    4 o   76.594   1.0604   57.993   1.3320   57.477   1.4991   59.929   2.9038   75.805   0.9888   77.382   1.8763 -1.577484 2.120862 
1 1 1    1    3    5 o   93.735   1.2983   87.391   2.2572   86.477   2.7164   89.428   4.0575   92.965   1.4610   94.505   2.1467 -1.540085 2.596665 
1 1 1    1    3    6 o   95.201   1.0736   90.793   2.0416   95.119   2.8692   86.357   2.9056   97.503   1.4713   92.900   1.5638 4.602501 2.147173 
1 1 1    1    3    7 o  161.866   1.7442  262.252   5.6456  255.135   7.9419  269.523   8.0269  159.644   2.4874  164.087   2.4459 -4.442657 3.488491 
1 1 1    1    3    8 o  152.829   1.6514  233.834   5.0464  237.817   7.1007  229.769   7.1733  154.147   2.3032  151.512   2.3672 2.634216 3.302834 
1 1 1    1    3    9 o  209.841   2.2988  441.216   9.6469  447.005   13.645  435.430   13.641  211.220   3.2300  208.462   3.2718 2.757950 4.597543 
1 1 1    1    3   10 o   41.647   1.7084   17.527   1.4099   15.509   2.0528   19.329   1.9397   39.352   2.6083   43.941   2.2072 -4.589447 3.416865 
1 1 1    1    3   11 o   13.952   3.4928   1.4554   1.3015   0.2070   1.8224   2.7550   1.8594   11.370   4.7634   16.534   5.1096 -5.163857 6.985565 
1 1 1    1    3   12 o   81.750   1.2024   66.924   1.9658   67.498   2.7762   66.347   2.7841   82.102   1.6907   81.398   1.7102 0.7043228 2.404806 
1 1 1    1    3   13 o   49.266   1.3939   23.916   1.3585   27.251   2.1211   21.598   1.7689   52.122   2.0348   46.410   1.9057 5.711399 2.787857 
1 1 1    1    3   14 o   61.604   1.1700   38.025   1.4411   39.234   2.0608   36.867   2.0161   62.563   1.6469   60.645   1.6622 1.918152 2.339955 
1 1 1    1    3   15 o   55.197   1.6727   30.632   1.7203   30.562   2.0831   30.781   3.0504   55.165   1.8881   55.229   2.7616 -0.6365585E-01 3.345335 
1 1 1    1    3   16 f   43.432   2.9978   19.758   1.7153   19.879   1.8379   18.940   4.7759   44.431   2.0683   42.433   5.6275 1.997215 5.995552 
1 1 1    1    4    0 o   27.423   5.3702   0.0000   0.0000  ?   ?    7.8650   2.8404  ?   ?    27.423   5.3702      ?      ? 
1 1 1    1    4    1 o  136.611   1.4564  186.845   3.9776  194.087   5.6489  179.724   5.6018  139.239   2.0285  133.983   2.0905 5.255417 2.912888 
1 1 1    1    4    2 o  143.029   1.8758  203.137   5.0443  200.021   6.1379  209.621   8.8539  141.378   2.1707  144.679   3.0598 -3.301331 3.751615 
1 1 1    1    4    3 o   76.184   1.2958   57.992   1.9721   62.145   2.8421   54.136   2.7387   78.812   1.8031   73.557   1.8616 5.255348 2.591651 
1 1 1    1    4    4 o  211.557   2.7165  442.686   10.899  429.400   13.337  469.398   18.911  206.959   3.2221  216.155   4.3744 -9.195892 5.433012 
1 1 1    1    4    5 o  112.953   1.4576  126.848   2.7460  126.131   3.1132  129.362   5.8280  112.277   1.3864  113.630   2.5645 -1.352493 2.915224 
1 1 1    1    4    6 o  185.164   2.2493  336.212   7.1520  329.353   8.1850  358.356   14.707  181.370   2.2564  188.959   3.8917 -7.588837 4.498526 
1 1 1    1    4    7 o  199.785   2.1179  399.833   8.4607  409.083   11.956  390.554   11.975  202.104   2.9578  197.467   3.0322 4.637726 4.235853 
1 1 1    1    4    8 o  203.314   2.1808  413.951   8.8649  428.337   12.628  399.973   12.448  206.799   3.0532  199.828   3.1147 6.970856 4.361534 
1 1 1    1    4    9 o   78.154   1.1100   61.121   1.7336   61.385   2.4060   60.835   2.4999   78.330   1.5358   77.978   1.6030 0.3527679 2.219982 
1 1 1    1    4   10 o   97.281   1.2498   94.720   2.4313   96.166   3.4296   93.258   3.4473   98.028   1.7493   96.533   1.7856 1.494926 2.499637 
1 1 1    1    4   11 o  109.902   1.3548  120.959   2.9779  120.616   4.2031  121.305   4.2197  109.746   1.9149  110.059   1.9170 -0.3125763 2.709595 
1 1 1    1    4   12 o   15.928   3.6510   2.4718   1.3148   2.6962   2.0233   2.3077   1.7299   16.540   5.3617   15.316   4.9571 1.224583 7.302086 
1 1 1    1    4   13 o  106.654   1.3167  114.194   2.8051  110.392   4.0245  117.786   3.9120  104.917   1.9179  108.391   1.8046 -3.474709 2.633444 
1 1 1    1    4   14 o   52.546   1.7884   27.927   1.7539   28.203   2.1336   27.351   3.0803   53.006   2.0126   52.087   2.9569 0.9196281 3.576861 
1 1 1    1    4   15 o   44.684   2.1193   19.414   1.5438   18.878   1.7271   21.544   3.4438   43.344   1.9923   46.024   3.7412 -2.680458 4.238639 
1 1 1    1    4   16 o   46.360   2.1050   22.796   1.5398   23.471   1.7292   20.210   3.3844   48.315   1.7895   44.406   3.8108 3.908585 4.210012 
1 1 1    1    5    0 o   68.267   0.9979   47.563   1.2694   43.972   2.2028   49.349   1.5533   66.293   1.6614   70.240   1.1057 -3.946762 1.995720 
1 1 1    1    5    1 o  134.063   1.4258  179.852   3.8228  179.589   5.4270  180.112   5.3859  133.965   2.0255  134.161   2.0072 -0.1957855 2.851624 
1 1 1    1    5    2 o   73.557   0.8358   54.142   1.2288   56.319   1.7364   51.959   1.7392   75.039   1.1570   72.075   1.2065 2.963989 1.671603 
1 1 1    1    5    3 f   43.727   1.2245   19.121   1.0706   18.683   1.4928   19.585   1.5362   43.212   1.7273   44.241   1.7361 -1.029839 2.449025 
1 1 1    1    5    4 o   39.672   1.4329   15.714   1.1330   15.294   1.5310   16.222   1.6846   39.089   1.9583   40.254   2.0924 -1.165291 2.865868 
1 1 1    1    5    5 o   80.472   1.4287   64.858   2.2982   65.793   3.2125   63.879   3.2891   81.068   1.9813   79.876   2.0589 1.191711 2.857388 
1 1 1    1    5    6 o   96.113   1.3918   90.328   2.4264   87.552   2.8580   97.498   4.5924   93.544   1.5276   98.681   2.3269 -5.136360 2.783508 
1 1 1    1    5    7 o  157.571   2.0025  251.446   5.4127  254.170   6.2386  243.153   10.886  159.374   1.9572  155.768   3.4943 3.605881 4.005099 
1 1 1    1    5    8 o  222.515   2.9596  498.418   12.403  501.952   15.203  491.382   21.449  223.816   3.3963  221.214   4.8479 2.601715 5.919244 
1 1 1    1    5    9 o  218.226   2.9541  482.165   12.180  491.248   15.025  464.750   20.804  221.382   3.3934  215.070   4.8365 6.312180 5.908242 
1 1 1    1    5   10 o  114.621   1.7324  131.509   3.7251  131.368   4.5388  131.800   6.5200  114.558   1.9810  114.684   2.8426 -0.1263580 3.464777 
1 1 1    1    5   11 o   40.037   2.1736   15.504   1.5636   14.805   1.8249   17.434   3.0328   38.433   2.3741   41.640   3.6416 -3.207150 4.347122 
1 1 1    1    5   12 o   77.228   1.6807   60.316   2.2469   60.793   2.5996   58.907   4.4678   77.904   1.6685   76.553   2.9181 1.351021 3.361396 
1 1 1    1    5   13 o   49.273   1.6779   24.070   1.2689   23.890   1.3986   24.908   3.0176   48.834   1.4320   49.712   3.0350 -0.8780594 3.355878 
1 1 1    1    5   14 o   45.929   1.9053   21.393   1.5470   21.563   1.8104   20.934   2.9781   46.347   1.9531   45.511   3.2719 0.8365517 3.810511 
1 1 1    1    5   15 o   85.803   1.6341   73.919   2.3522   73.777   2.6766   74.398   4.9300   85.770   1.5603   85.836   2.8717 -0.6571198E-01 3.268257 
1 1 1    1    5   16 o   69.325   1.6882   48.571   1.9307   48.602   2.1841   48.460   4.1301   69.567   1.5697   69.082   2.9892 0.4850922 3.376331 
1 1 1    1    6    0 o  228.944   2.4286  525.081   11.119  528.578   15.641  521.509   15.810  229.718   3.4044  228.170   3.4645 1.547928 4.857208 
1 1 1    1    6    1 o   92.695   1.0367   85.936   1.9219   87.140   2.7381   84.767   2.6981   93.335   1.4668   92.055   1.4655 1.279572 2.073486 
1 1 1    1    6    2 o  103.604   1.1204  107.383   2.3214  108.855   3.2876  105.918   3.2783  104.313   1.5758  102.896   1.5930 1.417351 2.240759 
1 1 1    1    6    3 o   93.724   1.5531   87.943   2.9108   88.041   4.0777   87.841   4.1563   93.779   2.1741   93.670   2.2186 0.1082764 3.106252 
1 1 1    1    6    4 o   24.881   2.2352   6.3110   1.0920   6.9572   1.4634   5.4991   1.6404   26.349   2.7770   23.412   3.5034 2.937616 4.470493 
1 1 1    1    6    5 o  186.645   2.8786  349.753   10.743  359.220   15.355  340.674   15.037  189.120   4.0596  184.169   4.0824 4.951065 5.757284 
1 1 1    1    6    6 o   45.107   1.5844   20.571   1.4136   22.229   1.9147   18.586   2.0956   47.128   2.0314   43.086   2.4319 4.042625 3.168745 
1 1 1    1    6    7 o  125.813   2.1053  158.421   5.2958  162.620   7.6086  154.476   7.3755  127.429   2.9854  124.198   2.9693 3.231003 4.210612 
1 1 1    1    6    8 o  174.505   2.3711  304.599   7.7880  303.589   9.5145  306.649   13.558  174.125   2.7321  174.885   3.8761 -0.7601013 4.742230 
1 1 1    1    6    9 o  135.679   1.8607  189.397   4.2301  193.825   4.8413  175.105   8.6976  139.178   1.7392  132.181   3.2901 6.997086 3.721477 
1 1 1    1    6   10 o  114.421   1.7153  132.712   3.1235  133.758   3.4934  128.542   6.9747  115.617   1.5108  113.226   3.0800 2.390816 3.430589 
1 1 1    1    6   11 o  163.037   2.1482  268.754   5.9917  270.547   6.8910  263.198   12.131  164.328   2.0967  161.746   3.7500 2.581787 4.296380 
1 1 1    1    6   12 o   72.510   1.4826   52.969   1.6955   53.122   1.8885   52.336   3.8495   72.844   1.2962   72.175   2.6668 0.6691666 2.965135 
1 1 1    1    6   13 o   91.272   1.5767   82.511   2.2276   81.837   2.4608   85.570   5.2430   90.386   1.3613   92.159   2.8446 -1.772957 3.153497 
1 1 1    1    6   14 o   14.844   3.9000   1.7503   1.4251   1.7019   1.6719   1.8790   2.7253   13.748   4.8587   15.941   6.1019 -2.193092 7.799989 
1 1 1    1    6   15 o   53.253   1.7213   27.785   1.5543   27.140   1.7677   29.983   3.2630   52.014   1.6993   54.492   2.9940 -2.477520 3.442624 
1 1 1    1    6   16 o   51.414   2.0127   26.930   1.5674   27.003   1.7266   26.588   3.7371   51.843   1.6653   50.985   3.6649 0.8574486 4.025472 
1 1 1    1    7    0 o   56.896   0.7983   32.444   0.9055   31.435   1.3225   33.335   1.2422   56.061   1.1796   57.732   1.0759 -1.670979 1.596518 
1 1 1    1    7    1 o   93.827   1.0588   88.070   1.9865   89.969   2.8153   86.187   2.8035   94.835   1.4843   92.819   1.5102 2.015053 2.117531 
1 1 1    1    7    2 o  163.227   1.7370  266.889   5.6680  261.691   8.0853  271.911   7.9481  161.661   2.5007  164.794   2.4115 -3.134018 3.474030 
1 1 1    1    7    3 o  109.150   1.4900  118.359   3.0250  116.832   3.6469  121.729   5.4157  108.051   1.6876  110.248   2.4561 -2.197777 2.980018 
1 1 1    1    7    4 o   79.939   1.4538   64.013   2.3222   64.883   3.2305   63.082   3.3404   80.504   2.0065   79.374   2.1042 1.129814 2.907524 
1 1 1    1    7    5 o  190.336   2.9413  363.820   11.196  366.107   15.902  361.572   15.767  190.928   4.1643  189.744   4.1548 1.184341 5.882508 
1 1 1    1    7    6 o  344.188   5.3317  1196.21   36.676  1203.98   52.947  1189.04   50.852  345.204   7.6690  343.172   7.4091 2.031189 10.66338 
1 1 1    1    7    7 o  109.173   1.9159  119.264   4.1823  122.679   5.9876  116.010   5.8444  110.698   2.7045  107.647   2.7146 3.051285 3.831880 
1 1 1    1    7    8 o  180.235   2.9264  325.979   10.531  322.593   15.304  329.024   14.512  179.329   4.2671  181.141   4.0058 -1.812180 5.852750 
1 1 1    1    7    9 o   98.310   1.8553   96.778   3.6471   96.761   5.2122   96.795   5.1050   98.300   2.6512   98.320   2.5961 -0.1981354E-01 3.710615 
1 1 1    1    7   10 o  166.388   2.6833  277.626   8.9231  290.854   12.891  265.458   12.364  170.189   3.7873  162.587   3.8022 7.602539 5.366604 
1 1 1    1    7   11 o   69.467   1.6088   49.341   1.8698   50.174   2.1351   46.597   3.8733   70.797   1.5079   68.137   2.8423 2.660164 3.217513 
1 1 1    1    7   12 o   56.777   1.6192   31.692   1.3241   31.406   1.4359   33.317   3.4227   56.009   1.2819   57.544   2.9740 -1.534473 3.238476 
1 1 1    1    7   13 o   44.955   1.8333   19.732   1.1594   19.493   1.2503   21.199   3.0975   44.110   1.4173   45.800   3.3815 -1.690876 3.666501 
1 1 1    1    7   14 o   55.555   1.8129   28.950   1.4838   28.013   1.6092   34.267   3.8333   52.869   1.5219   58.240   3.2910 -5.370827 3.625843 
1 1 1    1    7   15 o   46.296   1.8741   20.363   1.3913   19.590   1.5439   23.702   3.2103   44.189   1.7469   48.402   3.3162 -4.213417 3.748178 
1 1 1    1    7   16 o   52.332   2.0623   26.670   1.8537   25.675   2.1149   29.968   3.8500   50.487   2.0945   54.176   3.5532 -3.689804 4.124596 
1 1 1    1    8    0 o  160.718   1.7426  258.622   5.6013  261.340   7.9449  255.936   7.8981  161.558   2.4588  159.878   2.4700 1.679810 3.485248 
1 1 1    1    8    1 o   63.196   0.8243   39.928   1.0416   38.751   1.4546   41.167   1.4922   62.241   1.1686   64.152   1.1630 -1.910831 1.648679 
1 1 1    1    8    2 o  173.761   1.8681  302.447   6.4918  302.762   9.1425  302.128   9.2195  173.854   2.6294  173.669   2.6543 0.1848450 3.736177 
1 1 1    1    8    3 o  102.250   1.1376  104.662   2.3241   98.860   3.2746  110.550   3.2991   99.392   1.6473  105.108   1.5694 -5.716148 2.275246 
1 1 1    1    8    4 f   91.373   1.5666   83.591   2.8626   82.991   4.0098   84.216   4.0880   91.039   2.2022   91.707   2.2288 -0.6677856 3.133277 
1 1 1    1    8    5 o  118.637   1.9169  140.958   4.5477  144.234   6.4778  137.774   6.3861  119.996   2.6992  117.277   2.7227 2.719788 3.833841 
1 1 1    1    8    6 o  148.600   2.3860  221.074   7.0877  226.900   10.224  215.684   9.8342  150.481   3.3971  146.719   3.3514 3.762589 4.772027 
1 1 1    1    8    7 o   30.964   3.0014   9.6137   1.8584   9.8500   2.6450   9.3833   2.6116   31.340   4.2200   30.587   4.2692 0.7523537 6.002814 
1 1 1    1    8    8 o  122.952   2.1333  151.478   5.2391  150.202   7.5870  152.641   7.2434  122.452   3.0979  123.453   2.9337 -1.000908 4.266568 
1 1 1    1    8    9 o  176.599   2.8327  312.264   9.9952  330.854   14.484  295.362   13.811  181.610   3.9876  171.588   4.0244 10.02205 5.665433 
1 1 1    1    8   10 o   36.237   2.7442   13.217   1.9773   15.047   2.8247   11.458   2.7687   38.711   3.6484   33.763   4.1002 4.948227 5.488413 
1 1 1    1    8   11 o  163.736   2.7312  269.689   8.9401  281.001   12.820  258.979   12.474  167.084   3.8363  160.389   3.8886 6.694901 5.462456 
1 1 1    1    8   12 f   95.504   1.9419   91.757   3.7090   91.988   5.2635   91.529   5.2274   95.622   2.7523   95.386   2.7401 0.2361755 3.883706 
1 1 1    1    8   13 o   88.415   1.9991   78.826   3.5178   77.459   5.2140   79.968   4.7660   87.678   2.9734   89.152   2.6730 -1.473358 3.998210 
1 1 1    1    8   14 o   66.223   1.9216   44.122   2.5435   42.045   3.5349   46.351   3.6626   64.606   2.7357   67.840   2.6994 -3.234070 3.843298 
1 1 1    1    8   15 o   85.042   1.9940   73.196   3.3804   71.017   4.9410   75.114   4.6349   83.810   2.9477   86.273   2.6862 -2.463440 3.988066 
1 1 1    1    8   16 o   21.143   4.5634   4.6875   2.2327   6.8269   3.1363   2.4892   3.1792   24.892   6.2931   17.395   6.6103 7.496758 9.126771 
1 1 1    1    9    0 o   95.655   1.0993   91.549   2.1029   92.062   2.9871   91.045   2.9611   95.920   1.5571   95.389   1.5521 0.5311890 2.198510 
1 1 1    1    9    1 o  104.234   1.1747  108.735   2.4485  106.729   3.4656  110.733   3.4597  103.274   1.6779  105.195   1.6444 -1.920906 2.349344 
1 1 1    1    9    2 o  117.934   1.2952  139.218   3.0545  138.639   4.3553  139.778   4.2849  117.692   1.8503  118.176   1.8129 -0.4845810 2.590412 
1 1 1    1    9    3 o  148.031   1.5824  219.548   4.6828  214.725   6.6742  224.224   6.5718  146.426   2.2790  149.637   2.1959 -3.211853 3.164827 
1 1 1    1    9    4 o   88.794   1.5583   78.935   2.7671   78.676   3.8828   79.203   3.9445   88.646   2.1900   88.942   2.2175 -0.2952576 3.116624 
1 1 1    1    9    5 o  112.679   1.9482  127.194   4.3888  124.696   6.2497  129.625   6.1644  111.584   2.8005  113.773   2.7091 -2.189400 3.896371 
1 1 1    1    9    6 o   29.262   3.1759   8.5963   1.8576   8.3942   2.6499   8.7916   2.6049   28.922   4.5811   29.602   4.3998 -0.6807137 6.351769 
1 1 1    1    9    7 f   37.244   2.6681   13.984   1.9725   12.075   2.8000   15.864   2.7791   34.700   4.0346   39.787   3.4924 -5.087357 5.336152 
1 1 1    1    9    8 o   70.419   1.8322   49.549   2.5777   52.379   3.7453   47.001   3.5531   72.326   2.5892   68.512   2.5930 3.813683 3.664354 
1 1 1    1    9    9 o   21.159   4.3508   4.6060   1.9673   3.8120   2.8327   5.3458   2.7344   19.695   6.3401   22.622   5.9598 -2.926960 8.701522 
1 1 1    1    9   10 o   92.394   1.9351   85.902   3.5608   89.905   4.8912   81.390   5.1938   94.705   2.5823   90.082   2.8828 4.622826 3.870249 
1 1 1    1    9   11 o   70.431   1.9436   49.740   2.7359   52.418   3.9105   47.171   3.8290   72.291   2.7047   68.571   2.7920 3.720413 3.887233 
1 1 1    1    9   12 o  120.290   2.2174  145.747   5.3321  142.492   7.4069  149.250   7.6822  118.903   3.1147  121.677   3.1568 -2.774208 4.434701 
1 1 1    1    9   13 o   21.907   4.1175   4.6862   2.0687   1.2740   2.8328   8.5855   3.0283   15.306   6.1220   28.508   5.5078 -13.20173 8.234991 
1 1 1    1    9   14 f   39.833   2.6917   16.312   2.1187   18.254   2.9114   14.126   3.0890   42.443   3.4298   37.223   4.1494 5.219849 5.383364 
1 1 1    1    9   15 o   38.136   2.9188   15.469   2.1262   19.540   2.9122   10.821   3.1115   43.878   3.3185   32.394   4.8026 11.48367 5.837543 
1 1 1    1    9   16 o   64.855   2.1827   42.684   2.8308   41.934   4.0051   43.434   4.0016   64.276   3.1155   65.433   3.0578 -1.157196 4.365364 
1 1 1    1   10    0 o   10.014   2.5529   0.6343   0.7210  -0.2362   1.0286   1.4750   1.0109   7.8742   3.4435   12.153   3.7699 -4.278801 5.105837 
1 1 1    1   10    1 o  110.294   1.2438  121.751   2.7430  121.872   3.9215  121.635   3.8381  110.347   1.7769  110.242   1.7408 0.1053543 2.487511 
1 1 1    1   10    2 o   14.188   2.3738   2.0901   0.6635   1.8545   0.9094   2.3582   0.9701   13.339   3.3985   15.037   3.3150 -1.697243 4.747509 
1 1 1    1   10    3 o  149.399   1.6014  223.511   4.7841  222.529   6.8172  224.464   6.7155  149.073   2.2865  149.724   2.2426 -0.6508026 3.202732 
1 1 1    1   10    4 o  138.697   2.3036  192.691   6.3831  195.695   9.2770  189.991   8.7964  139.716   3.3199  137.678   3.1946 2.038498 4.607296 
1 1 1    1   10    5 o  233.677   3.7693  548.448   17.599  554.844   25.514  542.643   24.308  234.954   5.4297  232.399   5.2298 2.555313 7.538676 
1 1 1    1   10    6 o   31.269   3.2414   9.9994   1.9582   11.762   2.7852   8.2764   2.7536   34.252   4.0657   28.285   5.0495 5.967440 6.482840 
1 1 1    1   10    7 o  115.934   2.0672  134.661   4.7875  133.355   6.9218  135.860   6.6289  115.390   2.9993  116.478   2.8456 -1.087822 4.134367 
1 1 1    1   10    8 o   40.274   2.6441   16.491   2.0990   13.744   3.0383   18.999   2.9032   37.009   4.1048   43.539   3.3341 -6.529568 5.288212 
1 1 1    1   10    9 o   75.402   1.8434   56.879   2.7777   60.037   4.0079   53.959   3.8533   77.414   2.5886   73.389   2.6252 4.024895 3.686850 
1 1 1    1   10   10 f  105.418   1.9777  111.498   4.1667  116.919   5.9185  106.172   5.8670  107.965   2.7409  102.870   2.8517 5.094215 3.955343 
1 1 1    1   10   11 o  107.570   1.9794  116.114   4.2563  121.557   6.0914  110.922   5.9498  110.037   2.7679  105.103   2.8305 4.933304 3.958892 
1 1 1    1   10   12 o  116.439   2.1323  136.417   4.9643  140.461   7.1183  132.587   6.9268  118.119   3.0132  114.759   3.0179 3.359810 4.264653 
1 1 1    1   10   13 o  105.137   2.1153  111.193   4.4446  107.277   6.1439  115.493   6.4376  103.202   2.9767  107.073   3.0062 -3.871277 4.230540 
1 1 1    1   10   14 o   82.594   1.9390   68.774   3.2017   71.698   4.5824   65.985   4.4751   84.315   2.7175   80.874   2.7667 3.441315 3.878074 
1 1 1    1   10   15 o   47.901   2.7257   23.374   2.6094   24.425   3.6955   22.329   3.6851   48.994   3.7714   46.809   3.9363 2.184528 5.451405 
1 1 1    1   10   16 o   15.387   4.6521   0.1324   2.5254   1.8763   3.9870  -1.0359   3.2635   17.548   7.1661   13.226   5.9344 4.322057 9.304280 
1 1 1    1   11    0 o  124.746   1.3728  155.844   3.4227  149.425   4.8394  162.269   4.8416  122.172   1.9806  127.320   1.9013 -5.148064 2.745502 
1 1 1    1   11    1 o   49.320   0.9124   24.290   0.8991   22.988   1.2423   25.721   1.3028   47.935   1.2959   50.705   1.2846 -2.769913 1.824715 
1 1 1    1   11    2 o  103.097   1.1848  106.365   2.4426  108.634   3.4641  104.121   3.4448  104.191   1.6624  102.002   1.6886 2.188301 2.369569 
1 1 1    1   11    3 o   45.802   0.9116   20.887   0.8286   20.228   1.0977   21.759   1.2633   44.968   1.2206   46.636   1.3544 -1.667953 1.823259 
1 1 1    1   11    4 o   67.080   0.9956   44.935   1.3312   40.007   1.8426   50.316   1.9253   63.239   1.4568   70.922   1.3574 -7.682701 1.991162 
1 1 1    1   11    5 o  170.123   2.7072  289.960   9.2083  298.418   13.217  281.983   12.836  172.532   3.8304  167.714   3.8267 4.817734 5.414411 
1 1 1    1   11    6 o  138.812   2.3480  192.959   6.5098  194.774   9.4761  191.337   8.9582  139.424   3.3983  138.201   3.2410 1.223465 4.696015 
1 1 1    1   11    7 o  192.354   3.1334  371.103   12.051  383.698   17.255  359.111   16.837  195.541   4.4122  189.167   4.4503 6.374329 6.266737 
1 1 1    1   11    8 o  202.328   3.1777  411.018   12.856  408.083   18.343  413.852   18.023  201.608   4.5491  203.047   4.4380 -1.439377 6.355315 
1 1 1    1   11    9 o  177.149   2.9015  315.389   10.251  314.995   15.067  315.729   13.987  177.013   4.2559  177.285   3.9449 -0.2718353 5.803027 
1 1 1    1   11   10 o   46.103   2.4120   21.527   2.1817   26.850   3.1304   16.500   3.0422   51.712   3.0268   40.494   3.7564 11.21796 4.824080 
1 1 1    1   11   11 o   89.076   1.8806   79.620   3.3385   89.202   4.8161   70.756   4.6319   94.245   2.5551   83.907   2.7601 10.33807 3.761233 
1 1 1    1   11   12 o   52.419   2.3425   27.827   2.4479   29.259   3.3901   26.267   3.5384   53.857   3.1473   50.981   3.4703 2.875801 4.684935 
1 1 1    1   11   13 o   54.032   2.2655   29.417   2.4389   26.008   3.3672   33.179   3.5374   50.728   3.3189   57.337   3.0847 -6.609131 4.531069 
1 1 1    1   11   14 o   43.261   2.8793   19.047   2.4330   18.882   3.1173   19.304   3.8917   43.112   3.6153   43.410   4.4824 -0.2977638 5.758693 
1 1 1    1   11   15 o   32.690   4.0071   11.600   2.5027   14.553   3.5217   8.5869   3.5574   37.501   4.6955   27.879   6.4946 9.621344 8.014203 
1 1 1    1   12    0 o  107.762   1.2479  116.220   2.6895  116.789   3.7969  115.648   3.8103  108.027   1.7574  107.497   1.7723 0.5297165 2.495867 
1 1 1    1   12    1 o  400.752   4.3265  1620.97   34.672  1608.51   49.335  1633.14   48.738  399.193   6.1794  402.311   6.0572 -3.118225 8.653031 
1 1 1    1   12    2 o  197.080   2.1089  389.231   8.3117  386.377   11.803  392.038   11.707  196.360   3.0053  197.800   2.9593 -1.439560 4.217787 
1 1 1    1   12    3 o  126.391   1.4272  160.035   3.6039  153.117   5.1323  166.763   5.0619  123.691   2.0746  129.091   1.9606 -5.399559 2.854474 
1 1 1    1   12    4 o  132.413   1.4889  175.476   3.9423  175.135   5.6296  175.803   5.5223  132.286   2.1278  132.541   2.0833 -0.2544250 2.977850 
1 1 1    1   12    5 o   85.545   1.8360   73.274   3.1402   72.392   4.4813   74.124   4.4017   85.038   2.6349   86.052   2.5576 -1.013870 3.672015 
1 1 1    1   12    6 o  257.154   4.0532  665.043   20.846  660.800   29.439  669.309   29.522  256.329   5.7425  257.979   5.7218 -1.650330 8.106471 
1 1 1    1   12    7 f  187.704   2.9979  353.391   11.250  366.093   16.127  341.348   15.703  190.991   4.2218  184.417   4.2574 6.573441 5.995774 
1 1 1    1   12    8 o  158.696   2.5884  252.553   8.2063  253.643   11.899  251.564   11.332  159.012   3.7417  158.380   3.5775 0.6318817 5.176751 
1 1 1    1   12    9 o  120.623   2.1402  145.935   5.1610  146.161   7.4071  145.723   7.1950  120.709   3.0682  120.538   2.9846 0.1709442 4.280352 
1 1 1    1   12   10 o   59.356   2.0405   35.342   2.4217   36.173   3.4752   34.558   3.3764   60.034   2.8944   58.679   2.8770 1.354755 4.081031 
1 1 1    1   12   11 o  117.385   2.1217  138.636   4.9792  143.858   7.1402  133.692   6.9470  119.539   2.9866  115.231   3.0144 4.308495 4.243368 
1 1 1    1   12   12 o   40.668   2.8786   16.892   2.3263   18.121   3.1973   15.510   3.3910   42.291   3.7801   39.045   4.3423 3.246033 5.757182 
1 1 1    1   12   13 o   95.671   2.0058   92.277   3.8361   90.957   5.4878   93.539   5.3644   94.988   2.8887   96.354   2.7837 -1.366463 4.011651 
1 1 1    1   12   14 o   96.714   2.2394   94.713   4.3226   91.564   6.2532   97.595   5.9821   95.132   3.2866   98.297   3.0429 -3.164482 4.478900 
1 1 1    1   12   15 o   43.508   3.3278   19.600   2.8460   19.379   3.6930   19.923   4.4662   43.351   4.2594   43.665   5.1142 -0.3143845 6.655611 
1 1 1    1   13    0 o  132.490   1.4779  175.699   3.9160  174.694   5.5394  176.704   5.5367  132.111   2.0965  132.869   2.0835 -0.7584839 2.955723 
1 1 1    1   13    1 o  102.536   1.2038  105.263   2.4669  102.968   3.5311  107.451   3.4478  101.442   1.7404  103.630   1.6635 -2.187531 2.407572 
1 1 1    1   13    2 o   73.884   1.0562   54.631   1.5594   51.914   2.2001   57.374   2.2106   72.036   1.5271   75.731   1.4595 -3.695290 2.112353 
1 1 1    1   13    3 o  155.787   2.1529  243.307   6.3745  243.792   7.8769  242.388   10.851  156.052   2.5238  155.523   3.4887 0.5285797 4.305869 
1 1 1    1   13    4 o   61.713   1.0595   38.087   1.3072   37.710   1.8200   38.490   1.8788   61.398   1.4821   62.029   1.5145 -0.6313858 2.119039 
1 1 1    1   13    5 o  199.376   3.2415  398.954   12.898  399.301   18.870  398.650   17.670  199.434   4.7308  199.319   4.4326 0.1150513 6.482906 
1 1 1    1   13    6 o  120.675   2.1643  145.962   5.2165  143.918   7.5469  147.831   7.2187  119.860   3.1482  121.490   2.9709 -1.630280 4.328674 
1 1 1    1   13    7 o  136.045   2.3526  185.378   6.3943  187.693   9.2827  183.287   8.8209  136.847   3.3916  135.243   3.2611 1.604340 4.705105 
1 1 1    1   13    8 o  151.102   2.5545  228.910   7.7116  234.027   11.214  224.319   10.622  152.694   3.6719  149.511   3.5523 3.182968 5.108989 
1 1 1    1   13    9 o  102.955   1.9717  106.326   4.0591  109.256   5.7642  103.443   5.7171  104.366   2.7615  101.545   2.8151 2.820419 3.943421 
1 1 1    1   13   10 o  102.635   1.9976  105.589   4.0978  111.041   5.9025  100.517   5.6934  105.192   2.8056  100.078   2.8445 5.114120 3.995292 
1 1 1    1   13   11 o   67.592   2.0494   45.702   2.7411   47.935   4.2357   44.093   3.5955   68.976   3.0704   66.208   2.7153 2.767715 4.098822 
1 1 1    1   13   12 o   27.688   4.0232   8.4980   2.1137   6.2196   3.4226   9.9027   2.6874   24.140   6.8000   31.236   4.3017 -7.095516 8.046393 
1 1 1    1   13   13 o   34.131   4.2977   12.584   2.6694   11.422   4.5983   13.174   3.2784   32.345   7.2836   35.917   4.5639 -3.571892 8.595409 
1 1 1    1   13   14 o   40.260   3.3521   16.657   2.6980   16.115   3.8128   17.201   3.8184   39.586   4.8158   40.933   4.6641 -1.347504 6.704221 
1 1 1    1   13   15 o   91.934   2.1926   85.833   4.0309   87.297   5.7576   84.426   5.6450   92.700   3.1055   91.168   3.0959 1.532639 4.385103 
1 1 1    1   14    0 o   96.797   1.1514   93.740   2.2289   94.685   3.1553   92.800   3.1490   97.284   1.6217   96.310   1.6348 0.9738464 2.302728 
1 1 1    1   14    1 o  165.579   1.8094  274.480   5.9917  271.457   8.4670  277.513   8.4802  164.665   2.5710  166.493   2.5467 -1.828262 3.618791 
1 1 1    1   14    2 o   96.613   1.1940   93.446   2.3052   91.722   3.3118   95.065   3.2106   95.747   1.7294   97.478   1.6468 -1.731384 2.388096 
1 1 1    1   14    3 o  105.233   1.2995  110.795   2.7344  107.758   3.8520  113.879   3.8821  103.779   1.8559  106.687   1.8194 -2.907600 2.598941 
1 1 1    1   14    4 o   92.532   1.1953   85.738   2.2097   81.466   3.1332   89.964   3.1167   90.236   1.7361   94.828   1.6434 -4.592239 2.390573 
1 1 1    1   14    5 o   71.967   1.5629   52.873   1.9242   49.831   3.8597   53.880   2.2198   70.546   2.7356   73.388   1.5123 -2.842590 3.125842 
1 1 1    1   14    6 o  125.604   2.2285  158.096   5.5937  157.845   8.0720  158.327   7.7587  125.503   3.2159  125.706   3.0860 -0.2022629 4.457067 
1 1 1    1   14    7 o  105.292   2.0223  111.307   4.2488  104.338   6.0731  117.988   5.9463  102.049   2.9756  108.535   2.7394 -6.485809 4.044526 
1 1 1    1   14    8 o  111.656   2.0361  125.111   4.5421  120.672   6.4908  129.370   6.3581  109.705   2.9583  113.606   2.7983 -3.901054 4.072112 
1 1 1    1   14    9 o  114.277   2.1016  131.158   4.7999  129.850   6.8985  132.385   6.6829  113.715   3.0332  114.839   2.9097 -1.123734 4.203175 
1 1 1    1   14   10 o   34.600   3.0933   12.196   2.1117   14.637   3.0117   9.8346   2.9619   38.067   3.9558   31.133   4.7567 6.933359 6.186662 
1 1 1    1   14   11 o   96.304   1.9402   93.187   3.7342   98.345   5.3769   88.382   5.1899   98.880   2.7189   93.727   2.7686 5.152489 3.880411 
1 1 1    1   14   12 o  119.533   2.1158  143.764   5.0487  146.777   7.4000  141.141   6.9054  120.681   3.0659  118.385   2.9165 2.296097 4.231545 
1 1 1    1   14   13 o   31.421   4.3454   10.615   2.6333   10.405   3.7065   10.829   3.7417   31.090   6.1805   31.753   6.1100 -0.6623898 8.690846 
1 1 1    1   14   14 o   15.008   4.5744  -0.4165   2.5764  -2.2118   3.6620   1.3432   3.6255   13.316   6.0885   16.700   6.8288 -3.383324 9.148895 
1 1 1    1   14   15 o   38.522   3.4387   15.377   2.6470   16.245   3.7769   14.539   3.7108   39.616   4.7668   37.427   4.9574 2.189499 6.877386 
1 1 1    1   15    0 o  131.507   1.4735  173.063   3.8746  177.853   5.4980  168.337   5.4613  133.316   2.0620  129.698   2.1054 3.617722 2.946943 
1 1 1    1   15    1 o   63.235   1.1224   39.929   1.4171   38.792   1.9394   41.232   2.0759   62.271   1.5572   64.199   1.6168 -1.927769 2.244710 
1 1 1    1   15    2 o  104.703   1.3250  109.648   2.7727  108.696   3.8443  110.680   4.0028  104.230   1.8442  105.175   1.9029 -0.9452896 2.649914 
1 1 1    1   15    3 o  244.237   3.4097  600.960   15.357  593.573   27.639  604.259   18.471  242.957   5.6880  245.518   3.7617 -2.560883 6.819325 
1 1 1    1   15    4 o  211.135   2.3355  447.075   9.8516  430.993   14.078  462.510   13.791  207.398   3.3939  214.870   3.2092 -7.471893 4.670907 
1 1 1    1   15    5 o  132.114   2.1028   0.0000   0.0000  ?   ?   174.690   5.5561  ?   ?   132.114   2.1028      ?      ? 
1 1 1    1   15    6 o  177.442   2.9153  315.731   10.343  324.815   14.813  307.088   14.449  179.932   4.1163  174.952   4.1294 4.980621 5.830595 
1 1 1    1   15    7 o  110.129   2.0439  121.390   4.4982  126.136   6.5207  117.080   6.2134  112.179   2.9064  108.080   2.8745 4.099197 4.087730 
1 1 1    1   15    8 o   52.749   2.2409   27.948   2.3610   27.628   3.4166   28.240   3.2663   52.455   3.2567   53.044   3.0789 -0.5895615 4.481702 
1 1 1    1   15    9 o  106.071   2.0131  113.003   4.2645  110.407   6.1548  115.400   5.9142  104.886   2.9340  107.255   2.7571 -2.368225 4.026175 
1 1 1    1   15   10 o   75.194   1.8893   56.876   2.8395   56.147   4.0719   57.566   3.9617   74.716   2.7249   75.671   2.6177 -0.9549332 3.778552 
1 1 1    1   15   11 o   97.888   1.9228   96.427   3.7627  100.490   5.3868   92.556   5.2582   99.906   2.6959   95.870   2.7424 4.036377 3.845580 
1 1 1    1   15   12 o   76.972   2.2764   59.822   3.5020   63.044   5.0263   56.782   4.8820   78.994   3.1815   74.950   3.2568 4.043900 4.552862 
1 1 1    1   15   13 o   52.988   2.7370   28.606   2.8985   27.495   4.1108   29.705   4.0874   51.943   3.9570   54.033   3.7823 -2.090599 5.473947 
1 1 1    1   15   14 o   60.811   2.4609   37.670   2.9897   39.790   4.2384   35.571   4.2178   62.543   3.3884   59.079   3.5697 3.463966 4.921750 
1 1 1    1   15   15 o   33.265   3.7153   11.944   2.4703   11.865   3.5474   12.019   3.4420   33.110   5.3569   33.421   5.1495 -0.3106346 7.430629 
1 1 1    1   16    0 o  113.977   1.3368  129.984   3.0472  130.904   4.3181  129.070   4.3009  114.379   1.8876  113.575   1.8934 0.8043518 2.673579 
1 1 1    1   16    1 o  184.797   2.0542  341.871   7.5905  347.727   10.877  336.312   10.598  186.338   2.9186  183.256   2.8915 3.081558 4.108402 
1 1 1    1   16    2 o  107.193   1.3687  114.998   2.9335  111.683   4.1450  118.324   4.1523  105.645   1.9618  108.742   1.9093 -3.097221 2.737480 
1 1 1    1   16    3 o  339.417   3.7431  1157.74   25.375  1154.36   36.822  1160.80   35.018  338.901   5.4326  339.932   5.1507 -1.030914 7.486202 
1 1 1    1   16    4 o  240.157   2.6731  579.286   12.817  554.560   18.403  602.580   17.862  235.149   3.9130  245.166   3.6428 -10.01715 5.346140 
1 1 1    1   16    5 o  118.997   1.7782  141.806   3.8694  141.714   7.0920  141.845   4.6172  118.939   2.9813  119.055   1.9391 -0.1151657 3.556475 
1 1 1    1   16    6 o  105.770   2.0269  112.135   4.2819  111.253   6.2045  112.938   5.9168  105.367   2.9443  106.173   2.7864 -0.8062134 4.053716 
1 1 1    1   16    7 o  101.145   2.0038  102.534   4.0480  103.030   5.8866  102.089   5.5755  101.371   2.9035  100.920   2.7624 0.4515381 4.007617 
1 1 1    1   16    8 o  134.991   2.3457  183.176   6.3295  181.271   9.0788  184.977   8.8288  134.296   3.3802  135.686   3.2534 -1.390900 4.691484 
1 1 1    1   16    9 o  117.641   2.1074  139.081   4.9577  140.404   7.0807  137.808   6.9438  118.186   2.9956  117.095   2.9650 1.091301 4.214819 
1 1 1    1   16   10 o   63.552   2.0010   40.676   2.5406   39.049   3.6256   42.245   3.5610   62.291   2.9102   64.812   2.7472 -2.521244 4.002046 
1 1 1    1   16   11 o   38.066   2.7433   14.654   2.0873   14.993   3.0148   14.342   2.8928   38.484   3.9170   37.648   3.8419 0.8354530 5.486671 
1 1 1    1   16   12 o  121.047   2.3714  148.379   5.7253  144.088   8.3393  152.206   7.8743  119.333   3.4941  122.761   3.2072 -3.428665 4.742859 
1 1 1    1   16   13 o   61.978   2.5109   38.965   3.0970   44.015   4.4309   34.141   4.3303   65.951   3.3593   58.004   3.7328 7.946835 5.021782 
1 1 1    1   16   14 o   36.239   3.6855   13.753   2.6676   13.006   3.7799   14.495   3.7653   35.209   5.3679   37.270   5.0514 -2.060963 7.370934 
1 1 1    1   17    0 o  146.705   1.6891  215.435   4.9520  203.925   6.9564  227.260   7.0509  142.730   2.4369  150.681   2.3397 -7.951019 3.378261 
1 1 1    1   17    1 o   90.147   1.2349   81.317   2.2258   80.946   3.1846   81.670   3.1122   89.946   1.7703   90.349   1.7223 -0.4029312 2.469882 
1 1 1    1   17    2 o   29.035   2.2155   8.2351   1.2648   7.3740   1.6177   9.5887   2.0284   27.134   2.9811   30.936   3.2783 -3.802500 4.431054 
1 1 1    1   17    3 o  119.076   1.4462  141.878   3.4423  142.783   4.9563  141.035   4.7846  119.441   2.0748  118.711   2.0153 0.7305756 2.892411 
1 1 1    1   17    4 o  127.397   1.5035  162.442   3.8300  158.040   5.3953  166.913   5.4379  125.657   2.1469  129.138   2.1055 -3.481163 3.006975 
1 1 1    1   17    5 o  207.535   2.2777  431.887   9.4403  428.037   13.694  435.373   13.032  206.639   3.3135  208.430   3.1261 -1.791122 4.555464 
1 1 1    1   17    6 o  124.684   2.2169  155.822   5.5253  163.240   7.9067  148.742   7.7243  127.587   3.0986  121.781   3.1714 5.805336 4.433836 
1 1 1    1   17    7 o   54.475   2.2100   29.857   2.4022   28.543   3.4679   31.068   3.3307   53.313   3.2524   55.638   2.9932 -2.325939 4.420074 
1 1 1    1   17    8 o   64.967   1.9962   42.293   2.5914   44.902   3.7335   39.867   3.5998   66.900   2.7903   63.034   2.8555 3.866554 3.992468 
1 1 1    1   17    9 o   79.135   1.9179   63.090   3.0286   58.908   4.3176   67.140   4.2494   76.531   2.8208   81.739   2.5994 -5.207771 3.835826 
1 1 1    1   17   10 o   47.275   2.3711   22.578   2.2419   22.651   3.1834   22.506   3.1577   47.350   3.3615   47.201   3.3450 0.1493034 4.742253 
1 1 1    1   17   11 o  101.704   2.3298  104.532   4.7338  101.311   6.7859  107.585   6.6068  100.149   3.3879  103.259   3.1991 -3.110390 4.659655 
1 1 1    1   17   12 o   86.046   2.3986   75.328   4.0599   73.284   6.2917   76.786   5.3143   84.933   3.7039   87.159   3.0486 -2.226387 4.797191 
1 1 1    1   17   13 o   51.618   2.8799   27.283   2.9684   26.188   4.2582   28.318   4.1402   50.570   4.2102   52.666   3.9307 -2.095612 5.759853 
1 1 1    1   17   14 o   73.487   2.4740   54.479   3.5939   58.597   5.5989   51.594   4.6869   75.745   3.6959   71.229   3.2900 4.515999 4.948072 
1 1 1    1   18    0 o  115.459   1.3989  133.456   3.2278  132.214   4.6473  134.614   4.4865  114.938   2.0217  115.981   1.9342 -1.042442 2.797876 
1 1 1    1   18    1 o  109.379   1.3961  119.687   3.0477  120.421   4.4617  119.045   4.1731  109.691   2.0337  109.067   1.9131 0.6236801 2.792129 
1 1 1    1   18    2 o  173.291   1.9791  300.725   6.8528  302.075   9.9177  299.491   9.4798  173.658   2.8555  172.925   2.7410 0.7329102 3.958198 
1 1 1    1   18    3 o  196.035   2.2132  385.272   8.6664  379.610   12.521  390.478   12.007  194.641   3.2164  197.429   3.0409 -2.787552 4.426356 
1 1 1    1   18    4 o   61.934   1.2701   38.370   1.5611   38.258   2.0812   38.516   2.3606   61.833   1.6830   62.036   1.9026 -0.2027283 2.540141 
1 1 1    1   18    5 o   83.309   1.5214   66.377   2.2575   62.943   2.6165   76.378   4.4650   79.305   1.6496   87.313   2.5569 -8.007317 3.042859 
1 1 1    1   18    6 o  124.104   1.8984  154.593   4.2338  154.049   7.9831  154.806   4.9939  123.879   3.2221  124.328   2.0084 -0.4493027 3.796793 
1 1 1    1   18    7 o  131.559   2.3125  174.086   6.0749  170.755   8.7931  177.129   8.4027  130.333   3.3733  132.784   3.1640 -2.451874 4.624989 
1 1 1    1   18    8 o   64.524   2.0302   42.158   2.5942   35.648   3.6887   48.529   3.6490   59.531   3.0981   69.516   2.6246 -9.984509 4.060410 
1 1 1    1   18    9 o   29.666   3.6691   9.1118   2.1265   9.9871   3.0529   8.2867   2.9639   31.319   4.8738   28.013   5.4858 3.306150 7.338120 
1 1 1    1   18   10 o   47.127   3.2505   22.666   3.0393   26.260   4.3433   19.217   4.2546   50.854   4.2703   43.400   4.9017 7.454437 6.500902 
1 1 1    1   18   11 o   58.581   2.9973   35.679   3.4133   39.108   4.4794   30.933   5.2708   62.149   3.6038   55.013   4.7905 7.135849 5.994665 
1 1 1    1   18   12 f   32.485   4.4547   11.414   2.8101   15.006   4.0046   7.9305   3.9441   38.111   5.2539   26.860   7.1953 11.25114 8.909367 
1 1 1    1   18   13 f   51.410   2.8643   27.254   2.9183   23.362   4.1583   31.030   4.0965   47.672   4.3614   55.148   3.7141 -7.476315 5.728591 
1 1 1    1   18   14 o   53.932   2.6499   30.076   2.8463   28.025   4.1147   31.959   3.9415   52.074   3.9509   55.790   3.5324 -3.716370 5.299729 
1 1 1    1   19    0 o  140.645   1.6331  198.430   4.5842  188.095   6.5781  208.189   6.3920  137.072   2.3995  144.219   2.2161 -7.147766 3.266272 
1 1 1    1   19    1 o  109.853   1.4353  120.915   3.1469  118.314   4.5731  123.255   4.3370  108.726   2.1030  110.979   1.9540 -2.253365 2.870674 
1 1 1    1   19    2 o  164.143   1.8997  269.770   6.2307  271.259   9.0182  268.410   8.6184  164.572   2.7399  163.715   2.6321 0.8564911 3.799378 
1 1 1    1   19    3 o   80.392   1.2684   64.710   2.0385   66.187   2.8633   63.191   2.9029   81.324   1.7604   79.460   1.8267 1.864128 2.536894 
1 1 1    1   19    4 o  241.405   2.6846  585.492   12.949  577.594   18.644  592.854   18.000  239.807   3.8873  243.003   3.7036 -3.195984 5.369104 
1 1 1    1   19    5 o   61.739   1.1511   38.330   1.4113   39.885   1.9101   36.460   2.0944   63.129   1.5129   60.350   1.7352 2.778572 2.302117 
1 1 1    1   19    6 o   29.612   2.7094   8.0283   1.0649   9.9416   3.1506   7.7815   1.1315   31.354   5.0242   27.870   2.0300 3.484667 5.418827 
1 1 1    1   19    7 o  142.763   2.4059  204.969   6.8661  201.469   9.8126  208.326   9.6107  141.555   3.4660  143.972   3.3377 -2.417068 4.811811 
1 1 1    1   19    8 o   97.493   1.9411   95.715   3.7808   91.896   5.3950   99.402   5.2999   95.563   2.8228   99.423   2.6654 -3.859695 3.882282 
1 1 1    1   19    9 o   54.765   2.1713   30.208   2.3765   31.672   3.4335   28.861   3.2927   56.038   3.0636   53.491   3.0778 2.546669 4.342587 
1 1 1    1   19   10 o  112.049   2.3221  126.726   5.2019  124.520   7.4161  128.863   7.2984  111.072   3.3384  113.025   3.2287 -1.953804 4.644289 
1 1 1    1   19   11 o   38.772   4.2725   16.023   3.1354   15.069   4.9619   16.658   4.0454   37.305   6.9101   40.240   5.0267 -2.934769 8.545046 
1 1 1    1   19   12 o   23.282   5.1088   5.6010   2.7439   8.0289   3.9207   3.2704   3.8413   27.028   7.1439   19.536   7.3051 7.491873 10.21767 
1 1 1    1   19   13 f   71.741   2.3624   52.434   3.3895   53.163   4.8280   51.725   4.7595   72.233   3.3420   71.250   3.3400 0.9831009 4.724892 
1 1 1    1   20    0 o  105.312   1.3878  111.106   2.9188  109.161   4.2226  112.886   4.0391  104.426   2.0218  106.199   1.9017 -1.773140 2.775613 
1 1 1    1   20    1 o  125.195   1.5036  156.902   3.7622  157.531   5.4263  156.320   5.2208  125.433   2.1630  124.956   2.0891 0.4776077 3.007149 
1 1 1    1   20    2 o  182.538   2.0968  334.062   7.6484  333.323   11.037  334.744   10.608  182.334   3.0266  182.742   2.9026 -0.4072876 4.193500 
1 1 1    1   20    3 o   41.973   1.5360   17.674   1.2825   17.976   1.7351   17.312   1.9042   42.371   2.0475   41.575   2.2901 0.7964172 3.071966 
1 1 1    1   20    4 o  195.705   2.1712  384.411   8.4970  378.906   12.064  389.829   11.970  194.307   3.1043  197.103   3.0364 -2.796143 4.342444 
1 1 1    1   20    5 o   40.973   2.3015   17.237   1.6097   16.149   3.2313   17.597   1.8564   40.042   4.0349   41.903   2.2151 -1.860992 4.602936 
1 1 1    1   20    6 o   75.596   1.5113   57.131   1.7010   57.445   4.1767   57.069   1.8625   75.672   2.7597   75.520   1.2331 0.1526184 3.022661 
1 1 1    1   20    7 o   20.473   4.2202   3.8103   2.0994   7.4544   3.0489   0.5246   2.8951   26.484   5.9081   14.463   6.0279 12.02120 8.440467 
1 1 1    1   20    8 o  139.048   2.4167  194.668   6.7144  204.023   9.7524  186.237   9.2580  142.214   3.4288  135.882   3.4066 6.332321 4.833368 
1 1 1    1   20    9 o   84.024   2.2901   71.222   3.8476   72.723   5.4333   69.711   5.4495   84.921   3.1990   83.127   3.2778 1.794075 4.580152 
1 1 1    1   20   10 f   51.417   2.9853   26.896   3.0698   26.822   4.3263   26.970   4.3566   51.348   4.2127   51.486   4.2309 -0.1375923 5.970577 
1 1 1    1   20   11 o   39.944   3.8545   17.001   2.8883   22.276   4.1224   11.915   4.0480   46.648   4.4186   33.241   6.3171 13.40702 7.709078 
1 1 1    1   20   12 o   41.451   3.4184   17.743   2.8212   16.142   4.0366   19.272   3.9446   39.549   5.1033   43.352   4.5495 -3.803238 6.836742 
1 1 1    1   20   13 o   24.340   4.9164   6.4839   2.6762   3.4700   3.8551   9.2871   3.7179   19.661   7.3249   29.018   6.5596 -9.357822 9.832767 
1 1 1    1   21    0 o   60.879   1.3845   37.116   1.6852   37.621   2.3666   36.596   2.4004   61.301   1.9303   60.458   1.9852 0.8429337 2.768920 
1 1 1    1   21    1 o   37.037   1.8247   13.705   1.3481   15.177   1.9610   12.386   1.8563   38.919   2.5193   35.155   2.6403 3.764095 3.649375 
1 1 1    1   21    2 o   46.458   1.4836   21.575   1.3770   23.001   1.9950   20.278   1.9029   47.922   2.0815   44.995   2.1145 2.927116 2.967160 
1 1 1    1   21    3 o  174.373   2.0066  304.905   6.9916  308.328   10.130  301.792   9.6618  175.296   2.8894  173.449   2.7852 1.847214 4.013197 
1 1 1    1   21    4 o   48.848   1.4248   24.013   1.3814   24.899   1.8634   22.932   2.0583   49.859   1.8687   47.838   2.1513 2.021507 2.849618 
1 1 1    1   21    5 f  160.822   2.3188  263.960   6.8340  249.230   12.288  270.556   8.2230  157.372   3.9041  164.272   2.5029 -6.899872 4.637506 
1 1 1    1   21    6 o   64.765   1.6190   44.012   1.4709   39.426   3.7688   44.836   1.5976   62.602   3.0101   66.928   1.1935 -4.326164 3.238062 
1 1 1    1   21    7 o   55.445   2.1791   30.919   2.4011   35.889   3.4808   26.408   3.3166   59.710   2.9148   51.179   3.2401 8.530529 4.358256 
1 1 1    1   21    8 o   42.080   3.5979   18.162   3.0186   16.513   4.2624   19.822   4.2754   40.116   5.3126   44.044   4.8535 -3.928158 7.195880 
1 1 1    1   21    9 o   23.420   5.3111   5.6159   2.8615   4.2483   4.0160   7.0261   4.0781   21.258   7.5284   25.583   7.4937 -4.324831 10.62228 
1 1 1    1   21   10 o   61.337   2.6261   38.213   3.2211   39.073   4.5795   37.371   4.5316   62.026   3.6916   60.648   3.7360 1.377121 5.252202 
1 1 1    1   21   11 o   60.207   2.6648   36.814   3.2084   37.348   4.5833   36.301   4.4929   60.633   3.7796   59.782   3.7577 0.8508377 5.329697 
1 1 1    1   21   12 f   54.475   2.7443   30.436   2.9894   31.164   4.2740   29.739   4.1827   55.114   3.8775   53.836   3.8847 1.277828 5.488677 
1 1 1    1   21   13 o   47.592   2.8884   24.134   2.7459   25.845   3.9695   22.564   3.8024   49.246   4.0303   45.938   4.1386 3.308479 5.776791 
1 1 1    1   22    0 o  102.417   1.4417  105.129   2.9516  102.513   4.2066  107.667   4.1425  101.158   2.0792  103.676   1.9978 -2.518883 2.883456 
1 1 1    1   22    1 f   36.851   1.9501   13.904   1.4032   12.028   2.1407   15.317   1.8579   34.612   3.0925   39.090   2.3765 -4.478794 3.900164 
1 1 1    1   22    2 o  190.894   2.2089  365.908   8.4137  367.394   12.338  364.617   11.504  191.229   3.2259  190.560   3.0184 0.6689301 4.417810 
1 1 1    1   22    3 f   97.145   1.2958   94.506   2.5171   94.815   3.6027   94.211   3.5182   97.299   1.8513   96.991   1.8137 0.3078156 2.591675 
1 1 1    1   22    4 o   37.785   2.1423   13.656   1.4818   12.742   1.7443   16.025   2.8084   35.649   2.4465   39.922   3.5174 -4.272938 4.284599 
1 1 1    1   22    5 o   62.693   1.6952   38.995   1.8919   40.467   3.6579   38.458   2.2105   63.438   2.8831   61.949   1.7841 1.489597 3.390456 
1 1 1    1   22    6 o   46.964   1.9871   24.913   1.2013   18.774   3.2442   25.888   1.2932   43.082   3.7652   50.847   1.2717 -7.765594 3.974144 
1 1 1    1   22    7 f   68.976   1.9463   47.871   2.6836   49.136   3.8733   46.702   3.7215   69.848   2.7727   68.103   2.7323 1.744949 3.892681 
1 1 1    1   22    8 o  182.595   3.2881  339.157   12.007  338.475   17.086  339.823   16.876  182.391   4.6839  182.799   4.6160 -0.4081879 6.576185 
1 1 1    1   22    9 o   79.289   2.3161   63.505   3.6726   64.249   5.1860   62.757   5.2016   79.761   3.2510   78.817   3.2998 0.9435349 4.632212 
1 1 1    1   22   10 o   74.322   2.3927   56.026   3.5535   55.514   5.1207   56.501   4.9352   73.971   3.4613   74.673   3.3045 -0.7018814 4.785444 
1 1 1    1   22   11 f   76.878   2.3113   59.835   3.5524   61.577   5.1056   58.200   4.9460   77.960   3.2745   75.796   3.2627 2.164024 4.622508 
1 1 1    1   22   12 o   63.946   2.7932   42.804   3.4602   37.476   5.4084   46.496   4.5022   60.284   4.4858   67.609   3.3295 -7.325241 5.586413 
1 1 1    1   23    0 o  107.609   1.4349  116.099   3.0827  114.139   4.4726  117.872   4.2548  106.737   2.0952  108.481   1.9611 -1.743919 2.869767 
1 1 1    1   23    1 o  102.709   1.4112  105.702   2.8968  104.527   4.1606  106.809   4.0357  102.150   2.0365  103.266   1.9540 -1.115906 2.822329 
1 1 1    1   23    2 o  165.274   1.9213  273.840   6.3366  277.065   9.3011  271.047   8.6563  166.165   2.7987  164.383   2.6330 1.782074 3.842590 
1 1 1    1   23    3 o  107.486   1.3533  115.442   2.9045  121.874   4.2600  109.856   3.9703  110.273   1.9316  104.700   1.8961 5.573753 2.706654 
1 1 1    1   23    4 o   15.399   3.4635   2.1074   1.2276   3.5418   1.9421   1.1529   1.5843   18.375   5.1049   12.423   4.6823 5.952393 6.927024 
1 1 1    1   23    5 o  108.000   1.7325  116.764   3.4465  118.301   6.2553  116.094   4.1298  108.410   2.8850  107.590   1.9192 0.8194656 3.465088 
1 1 1    1   23    6 o   36.815   2.2983   14.554   1.0824   12.566   3.0532   14.839   1.1576   35.147   4.3435   38.482   1.5041 -3.334999 4.596551 
1 1 1    1   23    7 o   76.845   1.9356   59.752   2.4267   58.797   5.2567   60.011   2.7356   76.320   3.4439   77.371   1.7679 -1.050354 3.871128 
1 1 1    1   23    8 o   82.461   2.3186   68.675   3.8191   69.799   5.5588   67.670   5.2559   83.081   3.3454   81.840   3.2111 1.241310 4.637120 
1 1 1    1   23    9 o   14.442   4.5626  -1.7865   2.7722   0.2879   3.9489  -3.8021   3.8927   16.170   6.9024   12.713   5.9689 3.456650 9.125266 
1 1 1    1   23   10 o   83.254   2.2897   70.213   3.8105   73.466   5.4380   67.075   5.3409   85.163   3.1927   81.345   3.2829 3.818092 4.579383 
1 1 1    1   23   11 o   25.413   5.0181   7.1450   2.7406   9.6691   3.9378   4.7738   3.8166   29.415   6.8205   21.410   7.3625 8.005064 10.03619 
1 1 1    1   23   12 o   86.558   2.2214   77.303   3.8414   77.292   5.5621   77.312   5.3118   86.489   3.2155   86.627   3.0659 -0.1379089 4.442850 
1 1 1    1   24    0 o   68.159   1.3184   46.430   1.7946   49.417   2.6205   43.792   2.4627   70.217   1.8660   66.101   1.8628 4.116142 2.636717 
1 1 1    1   24    1 o  117.329   1.5193  138.115   3.5611  137.462   5.1548  138.710   4.9255  117.055   2.2019  117.603   2.0941 -0.5485840 3.038660 
1 1 1    1   24    2 o   58.218   1.3799   33.901   1.6007   34.921   2.3823   33.061   2.1613   59.009   2.0186   57.426   1.8818 1.582592 2.759713 
1 1 1    1   24    3 o   51.255   1.5076   26.340   1.5341   26.610   2.3195   26.131   2.0453   51.476   2.2530   51.033   2.0039 0.4435196 3.015239 
1 1 1    1   24    4 o  113.929   1.4119  130.190   3.2113  130.037   4.6817  130.326   4.4131  113.856   2.0560  114.003   1.9355 -0.1468811 2.823725 
1 1 1    1   24    5 o   72.147   1.5354   53.294   1.7190   50.676   3.9458   53.907   1.9097   70.931   2.7814   73.363   1.3016 -2.431747 3.070870 
1 1 1    1   24    6 o   69.848   1.8044   45.636   1.6552   53.714   4.9026   44.596   1.7584   72.962   3.3597   66.734   1.3175 6.227898 3.608770 
1 1 1    1   24    7 o   36.866   2.9996   13.207   1.6295   14.804   4.1436   12.915   1.7723   37.906   5.4656   35.826   2.4735 2.079735 5.999275 
1 1 1    1   24    8 o   72.678   2.3710   53.486   3.4457   55.155   4.9182   51.877   4.8288   73.798   3.3322   71.559   3.3740 2.238121 4.742093 
1 1 1    1   24    9 o   47.365   3.1579   23.075   2.9651   19.910   4.2379   26.109   4.1499   44.083   4.8068   50.647   4.0969 -6.564812 6.315843 
1 1 1    1   24   10 o   62.078   2.5656   39.196   3.1833   40.228   4.6045   38.250   4.4058   62.850   3.6630   61.306   3.5932 1.543926 5.131204 
1 1 1    1   24   11 o   63.654   2.5050   41.305   3.1863   41.005   4.5917   41.583   4.4252   63.404   3.6210   63.903   3.4624 -0.4987793 5.009991 
1 1 1    1   25    0 o  111.557   1.4421  124.843   3.2145  125.249   4.6521  124.473   4.4468  111.723   2.0820  111.392   1.9960 0.3311310 2.884232 
1 1 1    1   25    1 o   89.113   1.3399   79.646   2.3871   80.291   3.3373   78.972   3.4158   89.486   1.8647   88.740   1.9246 0.7457657 2.679771 
1 1 1    1   25    2 o   54.147   1.4927   29.344   1.5594   29.689   2.5762   29.144   1.9591   54.375   2.3689   53.920   1.8167 0.4550323 2.985324 
1 1 1    1   25    3 o   35.710   1.7472   12.446   1.2198   14.582   1.9963   11.173   1.5409   38.072   2.6218   33.349   2.3103 4.723251 3.494473 
1 1 1    1   25    4 o   14.103   3.3928   1.7277   1.1660   2.7055   1.7843   0.9989   1.5404   16.246   5.0023   11.960   4.5848 4.286135 6.785546 
1 1 1    1   25    5 f   61.291   2.3134   37.241   1.6378   38.682   5.4393   37.097   1.7175   61.722   4.4063   60.860   1.4111 0.8627548 4.626714 
1 1 1    1   25    6 o   79.404   1.7742   61.553   2.1252   66.391   5.2156   60.590   2.3271   81.056   3.2173   77.751   1.4965 3.304169 3.548331 
1 1 1    1   25    7 o   65.428   2.0054   42.350   2.1154   44.622   4.7334   41.783   2.3647   66.336   3.5678   64.520   1.8325 1.815826 4.010871 
1 1 1    1   25    8 o  142.773   2.7724  207.847   7.8896  203.474   11.573  211.645   10.784  141.251   4.0965  144.295   3.7369 -3.044159 5.544856 
1 1 1    1   25    9 o   48.913   3.0377   24.469   2.9554   27.986   4.2614   21.210   4.1023   52.355   4.0698   45.472   4.5108 6.882954 6.075392 
1 1 1    1   25   10 o   65.638   2.4758   43.980   3.2472   43.687   4.6828   44.253   4.5066   65.396   3.5803   65.879   3.4204 -0.4827271 4.951523 
1 1 1    1   26    0 o   55.539   1.4384   30.972   1.5953   33.235   2.2731   28.776   2.2394   57.544   1.9751   53.534   2.0916 4.010757 2.876749 
1 1 1    1   26    1 o   43.109   1.6763   18.660   1.4406   20.795   2.0770   16.680   1.9998   45.492   2.2829   40.727   2.4552 4.764999 3.352550 
1 1 1    1   26    2 o   26.570   2.4649   7.1210   1.3061   7.9136   1.8909   6.3978   1.8062   27.990   3.3778   25.150   3.5907 2.839542 4.929767 
1 1 1    1   26    3 o  109.357   1.3930  119.816   3.0422  122.548   4.4435  117.405   4.1739  110.522   2.0102  108.192   1.9289 2.330254 2.785978 
1 1 1    1   26    4 o   83.728   1.2207   70.091   2.0408   73.551   2.9926   67.083   2.7903   85.652   1.7470   81.805   1.7055 3.847313 2.441414 
1 1 1    1   26    5 o   10.820   3.4618  -0.2320   1.2457  -6.4076   3.9815   0.4382   1.3116   11.478   5.5619   10.162   4.1235 1.315743 6.923679 
1 1 1    1   26    6 o   56.478   1.9825   27.644   1.6716   39.464   4.4171   25.668   1.8059   62.383   3.5403   50.573   1.7855 11.81000 3.965092 
1 1 1    1   26    7 o   16.591   3.6085   3.3143   1.2736  -2.7418   3.9770   4.0064   1.3444   13.613   6.2739   19.570   3.5671 -5.956811 7.217094 
1 1 1    1   26    8 o   48.781   2.9871   24.404   2.9089   24.009   4.2230   24.761   4.0125   48.365   4.3658   49.197   4.0781 -0.8316612 5.974151 
1 1 1    1   26    9 f   30.908   4.5570   10.544   2.7213   10.829   3.9642   10.291   3.7423   31.266   6.5502   30.550   6.3372 0.7157822 9.114018 
1 1 1    1   26   10 o   46.470   3.1271   22.306   2.8920   25.552   4.2190   19.429   3.9720   49.713   4.2433   43.227   4.5943 6.486485 6.254102 
1 1 1    1   27    0 o   72.195   1.3831   52.184   1.9943   56.201   2.8841   48.503   2.7607   74.856   1.9265   69.535   1.9851 5.321121 2.766211 
1 1 1    1   27    1 o   69.552   1.3370   48.075   1.8512   53.594   2.7820   43.690   2.4799   73.100   1.9029   66.003   1.8786 7.096596 2.673997 
1 1 1    1   27    2 o  183.618   2.0803  339.586   7.6370  346.253   10.971  333.319   10.637  185.357   2.9595  181.879   2.9243 3.478073 4.160513 
1 1 1    1   27    3 o   91.018   1.2995   83.340   2.3572   80.159   3.4419   86.149   3.2350   89.363   1.9258   92.673   1.7454 -3.309761 2.599061 
1 1 1    1   27    4 o   49.254   1.5233   24.354   1.4918   24.472   2.2361   24.260   2.0027   49.350   2.2656   49.158   2.0369 0.1912270 3.046633 
1 1 1    1   27    5 o   55.305   2.3618   33.924   2.0820   26.060   4.3350   36.282   2.3737   50.512   4.2910   60.098   1.9749 -9.586288 4.723680 
1 1 1    1   27    6 o   93.305   1.8130   84.307   2.5711   93.127   6.2840   82.533   2.8178   95.892   3.2766   90.718   1.5530 5.174606 3.626010 
1 1 1    1   27    7 o   19.297   4.2512   3.2208   1.2891   4.8077   3.9147   3.0278   1.3653   21.719   7.4577   16.875   4.0835 4.843739 8.502451 
1 1 1    1   27    8 o   55.835   2.6706   31.916   2.9782   32.231   4.3352   31.635   4.0984   56.064   3.8663   55.606   3.6852 0.4579735 5.341267 
1 1 1    1   27    9 o  101.766   2.2987  105.285   4.6745  103.922   6.7265  106.557   6.5008  101.091   3.3270  102.441   3.1730 -1.350494 4.597441 
1 1 1    1   28    0 o   45.129   1.9322   20.643   1.6872   21.059   2.1436   19.966   2.7351   45.772   2.3416   44.485   3.0742 1.287006 3.864433 
1 1 1    1   28    1 o   65.696   1.3585   43.589   1.7677   41.013   2.6452   45.667   2.3762   63.913   2.0694   67.480   1.7607 -3.566486 2.717038 
1 1 1    1   28    2 o   16.954   3.2389   3.1342   1.1696   1.8438   1.8211   4.0401   1.5260   14.315   5.0696   19.592   4.0324 -5.277401 6.477742 
1 1 1    1   28    3 o  143.161   1.7361  206.516   4.9598  204.126   7.2366  208.633   6.8113  142.344   2.5419  143.978   2.3654 -1.634552 3.472248 
1 1 1    1   28    4 o  116.700   1.5041  137.052   3.5037  134.549   5.0888  139.308   4.8313  115.665   2.1998  117.736   2.0517 -2.071289 3.008100 
1 1 1    1   28    5 o   14.306   3.7681   1.8483   1.2653  -2.5884   3.8714   2.3790   1.3389   13.540   6.2197   15.071   4.2555 -1.531476 7.536133 
1 1 1    1   28    6 o   59.720   1.8817   32.125   1.6006   41.848   4.3991   30.641   1.7184   64.178   3.4273   55.263   1.5548 8.914547 3.763455 
1 1 1    1   28    7 o   84.751   1.9168   72.955   2.7494   72.269   5.6606   73.167   3.1454   84.210   3.3610   85.293   1.8439 -1.082947 3.833554 
1 1 1    1   28    8 o   59.900   2.5489   36.564   3.0474   37.127   4.4672   36.074   4.1678   60.298   3.7043   59.502   3.5023 0.7959251 5.097803 
1 1 1    1   29    0 o   59.475   1.3655   35.578   1.5939   35.254   2.5020   35.800   2.0678   59.222   2.1124   59.729   1.7310 -0.5071831 2.731049 
1 1 1    1   29    1 o   84.044   1.2840   70.334   2.1412   75.312   3.2808   66.641   2.8260   86.599   1.8943   81.490   1.7339 5.109367 2.568029 
1 1 1    1   29    2 o   10.291   3.2126  -0.7306   1.3311   0.2605   1.8924  -1.7012   1.8727   11.539   4.8450   9.0433   4.2201 2.495669 6.425223 
1 1 1    1   29    3 o   50.895   1.5594   26.142   1.5721   25.262   2.3713   26.832   2.0999   50.107   2.3662   51.683   2.0316 -1.575470 3.118711 
1 1 1    1   29    4 o   17.677   4.0939   3.2134   1.8734  -0.8817   3.5472   4.7974   2.2061   14.214   6.2932   21.141   5.2379 -6.926573 8.187816 
1 1 1    1   29    5 o   94.346   1.8058   90.111   3.0563   88.835   5.7584   90.612   3.6061   93.711   3.0724   94.981   1.8984 -1.269791 3.611595 
1 1 1    1   29    6 o   73.574   1.7256   49.506   1.8644   62.690   4.9046   47.279   2.0157   78.517   3.1233   68.632   1.4685 9.885223 3.451290 
1 1 1    1   29    7 o   76.706   1.9048   57.768   2.4482   62.707   5.2302   56.382   2.7704   78.521   3.3304   74.891   1.8496 3.630203 3.809591 
1 1 1    1   30    0 f   78.262   1.3066   62.104   2.0088   57.918   3.0885   65.173   2.6447   75.921   2.0340   80.603   1.6406 -4.682060 2.613198 
1 1 1    1   30    1 o   35.918   2.0325   12.908   1.4152   13.541   2.3292   12.538   1.7817   36.567   3.1849   35.268   2.5260 1.298695 4.065002 
1 1 1    1   30    2 f   26.528   3.5977   6.5250   1.6420   9.8552   3.3753   5.4926   1.8793   30.255   5.7848   22.801   4.2790 7.453888 7.195374 
1 1 1    1   30    3 o   50.652   1.6882   25.898   1.7015   26.508   2.3087   25.174   2.5172   51.326   2.2491   49.979   2.5183 1.347080 3.376429 
1 1 1    1   30    4 o  127.351   2.0998  166.657   4.9883  158.026   8.6842  170.907   6.0939  124.527   3.4869  130.174   2.3407 -5.646500 4.199629 
1 1 1    1   30    5 o   38.075   2.5033   14.014   1.3500   15.966   3.6132   13.698   1.4553   39.260   4.6016   36.889   1.9726 2.370636 5.006544 
1 1 1    1   30    6 o   67.047   1.9620   40.579   1.7572   52.471   5.2028   39.048   1.8669   71.714   3.6275   62.381   1.4963 9.332836 3.923974 
1 1 1    1   31    0 o   52.860   1.4737   27.857   1.5365   29.725   2.4110   26.579   1.9939   54.315   2.2195   51.406   1.9394 2.908882 2.947429 
1 1 1    1   31    1 o   17.785   3.6365   3.5163   1.4737   1.3796   2.4127   4.7878   1.8613   14.425   5.6883   21.145   4.5322 -6.720348 7.273061 
1 1 1    1   31    2 o   41.455   1.7380   17.339   1.3945   17.468   2.2826   17.263   1.7614   41.524   2.7485   41.387   2.1280 0.1372261 3.476047 
1 1 1    1   31    3 o  105.704   1.4871  112.617   3.1423  109.339   4.4612  115.844   4.4268  104.162   2.1415  107.245   2.0639 -3.083092 2.974135 
1 1 1    1   31    4 o   29.075   3.1497   7.4204   1.5142   11.215   3.5141   6.5553   1.6779   32.762   5.3631   25.388   3.3046 7.373734 6.299469 
1 1 1    1   31    5 o   86.982   1.7657   78.628   2.7494   72.075   5.0926   81.323   3.2663   84.094   3.0279   89.869   1.8172 -5.775337 3.531352 
1 1 1    1   32    0 o   64.790   1.9237   44.025   2.1779   39.167   4.1563   45.864   2.5570   62.045   3.3495   67.535   1.8931 -5.490383 3.847434 
1 1 1    1   32    1 o  132.515   1.6712  177.216   4.4254  173.855   6.3538  180.383   6.1672  131.266   2.4202  133.763   2.3053 -2.497101 3.342382 
1 1 1    1   32    2 o   65.649   1.4483   43.502   1.8960   40.335   2.7106   46.536   2.6529   63.283   2.1417   68.015   1.9503 -4.732361 2.896592 
1 1 1    1   32    3 o   25.180   2.9010   6.7138   1.4159   5.9825   2.0470   7.3846   1.9606   23.584   4.5011   26.776   3.6611 -3.191633 5.802034 
1 1 1    2    0    0 o   10.303   2.3376   1.2740   0.6738   2.7707   0.9046  -0.5918   1.0100   15.729   3.2578   4.8772   3.3531 0.000000 0.000000 
1 1 1    2    0    1 o   31.326   1.2844   9.9103   0.7660   9.9346   1.2791   9.8968   0.9564   31.310   2.0609   31.343   1.5335 0.000000 0.000000 
1 1 1    2    0    2 o  418.887   6.3359  1768.51   52.987  1703.21   75.306  1832.54   74.569  411.143   9.1683  426.631   8.7475 0.000000 0.000000 
1 1 1    2    0    3 o   85.610   1.3888   73.346   2.3737   70.784   3.2907   76.126   3.4273   84.051   1.9599   87.169   1.9681 0.000000 0.000000 
1 1 1    2    0    4 o  125.025   1.9091  156.493   4.7713  156.493   4.7713  156.493   4.7713  125.025   1.9091  125.025   1.9091 0.000000 0.000000 
1 1 1    2    0    5 o  160.586   2.4348  258.276   7.8160  258.276   7.8160  258.276   7.8160  160.586   2.4348  160.586   2.4348 0.000000 0.000000 
1 1 1    2    0    6 o   31.540   1.7427   10.042   1.0922   10.042   1.0922   10.042   1.0922   31.540   1.7427   31.540   1.7427 0.000000 0.000000 
1 1 1    2    0    7 o   26.093   2.7878   7.0438   1.4255   7.0438   1.4255   7.0438   1.4255   26.093   2.7878   26.093   2.7878 0.000000 0.000000 
1 1 1    2    0    8 o   92.495   1.7619   85.660   3.2504   88.251   4.7365   83.354   4.4686   93.814   2.5285   91.175   2.4545 0.000000 0.000000 
1 1 1    2    0    9 o  152.268   2.4385  232.111   7.4116  243.612   10.733  221.630   10.247  155.873   3.4467  148.663   3.4504 0.000000 0.000000 
1 1 1    2    0   10 o  284.331   4.3927  813.676   24.942  782.671   35.131  845.191   35.418  278.833   6.3067  289.828   6.1163 0.000000 0.000000 
1 1 1    2    0   11 o   77.118   1.7077   59.723   2.6278   58.523   3.7135   60.926   3.7190   76.337   2.4378   77.900   2.3920 0.000000 0.000000 
1 1 1    2    0   12 o   81.760   1.7304   67.079   2.8192   72.662   4.0550   61.855   3.9223   85.067   2.3876   78.453   2.5054 0.000000 0.000000 
1 1 1    2    0   13 o   12.703   6.5567   2.4205   2.1149   2.4205   2.1149   2.4205   2.1149   12.703   6.5567   12.703   6.5567 0.000000 0.000000 
1 1 1    2    0   14 o   30.511   2.6863   9.5570   1.6151   9.5570   1.6151   9.5570   1.6151   30.511   2.6863   30.511   2.6863 0.000000 0.000000 
1 1 1    2    0   15 o   26.722   6.1423   8.2920   2.8541   8.2920   2.8541   8.2920   2.8541   26.722   6.1423   26.722   6.1423 0.000000 0.000000 
1 1 1    2    0   16 o   11.297   6.8022   1.4946   2.7226   1.4946   2.7226   1.4946   2.7226   11.297   6.8022   11.297   6.8022 0.000000 0.000000 
1 1 1    2    1    0 o   60.110   1.6838   36.200   2.0243   36.140   2.8612   36.260   2.8644   60.060   2.3819   60.159   2.3807 -0.9917831E-01 3.367677 
1 1 1    2    1    1 o   16.236   1.5667   2.6394   0.5081   2.4624   0.7133   2.8218   0.7238   15.683   2.2740   16.790   2.1556 -1.106603 3.133316 
1 1 1    2    1    2 o  246.014   2.6003  606.527   12.789  627.917   18.113  585.264   18.059  250.348   3.6175  241.681   3.7362 8.667404 5.200519 
1 1 1    2    1    3 o  222.120   2.7329  498.522   10.581  486.744   20.824  502.621   12.285  220.194   4.7285  224.045   2.7416 -3.851501 5.465816 
1 1 1    2    1    4 o  157.753   1.6980  249.625   5.3479  264.147   7.5136  234.716   7.6134  162.419   2.3130  153.088   2.4866 9.331085 3.396096 
1 1 1    2    1    5 o   97.540   1.0986   95.250   2.1416   96.547   2.9853   93.874   3.0742   98.226   1.5196   96.854   1.5870 1.372055 2.197220 
1 1 1    2    1    6 o  145.172   1.8461  214.980   4.5997  218.827   5.3129  203.466   9.1911  147.873   1.7964  142.470   3.2256 5.402756 3.692114 
1 1 1    2    1    7 o   27.634   1.5909   7.4856   0.7451   7.3513   0.8480   7.9403   1.5605   27.108   1.5642   28.160   2.7709 -1.052164 3.181873 
1 1 1    2    1    8 o  107.984   1.5172  116.502   2.7924  116.322   3.1986  117.079   5.7253  107.832   1.4831  108.136   2.6472 -0.3046799 3.034405 
1 1 1    2    1    9 o   77.638   1.5087   61.471   2.1737   63.523   2.6472   57.223   3.8084   79.679   1.6611   75.597   2.5189 4.081779 3.017318 
1 1 1    2    1   10 o  116.523   1.7093  135.570   3.7160  134.842   4.5002  137.131   6.5880  116.064   1.9387  116.982   2.8158 -0.9173965 3.418654 
1 1 1    2    1   11 o  100.504   1.5929  100.646   2.9936   99.615   3.6285  102.844   5.2974   99.739   1.8190  101.269   2.6155 -1.529778 3.185853 
1 1 1    2    1   12 o   39.497   1.7794   16.052   1.2100   16.451   1.4025   14.891   2.3928   40.522   1.7306   38.472   3.1097 2.049652 3.558822 
1 1 1    2    1   13 o   75.632   1.4278   56.522   1.8142   55.792   2.0598   59.050   3.8317   74.631   1.3800   76.632   2.5001 -2.000999 2.855618 
1 1 1    2    1   14 o   57.190   1.3682   32.385   1.3772   31.903   1.5982   33.775   2.7140   56.426   1.4162   57.955   2.3415 -1.529625 2.736460 
1 1 1    2    1   15 o   67.511   1.4307   44.160   1.8649   51.972   3.1652   40.006   2.3080   71.893   2.2013   63.130   1.8280 8.763222 2.861351 
1 1 1    2    1   16 o   32.900   2.7884   11.161   1.8260   12.058   2.5408   10.202   2.6261   34.325   3.7010   31.475   4.1717 2.849672 5.576827 
1 1 1    2    2    0 o  140.760   1.4840  198.353   4.1768  203.594   5.9282  193.186   5.8859  142.607   2.0785  138.912   2.1186 3.695801 2.967917 
1 1 1    2    2    1 o  131.106   1.4703  172.587   3.8242  167.332   5.7376  176.787   5.1299  129.297   2.2188  132.915   1.9298 -3.617706 2.940572 
1 1 1    2    2    2 o  219.833   2.3124  484.061   10.164  497.913   14.387  470.260   14.361  222.977   3.2261  216.689   3.3137 6.288971 4.624760 
1 1 1    2    2    3 o  302.360   3.7401  926.566   19.579  903.801   38.897  934.292   22.659  299.452   6.4946  305.268   3.7113 -5.816376 7.480260 
1 1 1    2    2    4 o   51.053   0.8167   25.489   0.8239   22.276   1.0701   30.170   1.2913   47.189   1.1338   54.917   1.1757 -7.727970 1.633316 
1 1 1    2    2    5 o  136.209   1.8136  193.721   4.1464  200.903   4.7673  171.416   8.4020  141.683   1.6824  130.735   3.2134 10.94829 3.627142 
1 1 1    2    2    6 o  140.967   1.8571  206.259   4.4328  213.119   5.1101  185.402   8.9099  145.936   1.7508  135.998   3.2758 9.937469 3.714282 
1 1 1    2    2    7 o  119.875   1.5728  146.726   3.2642  149.752   3.7887  138.013   6.4295  122.348   1.5483  117.403   2.7382 4.944946 3.145662 
1 1 1    2    2    8 o   30.882   2.0242   11.123   1.0585   13.874   1.3137   6.0295   1.7875   37.238   1.7639   24.526   3.6440 12.71191 4.048477 
1 1 1    2    2    9 o  165.469   2.1467  273.449   6.1442  272.590   7.0852  276.052   12.338  165.025   2.1467  165.913   3.7182 -0.8878937 4.293392 
1 1 1    2    2   10 o  199.960   2.5957  402.851   8.9324  404.382   10.294  398.185   17.971  200.916   2.5618  199.004   4.5153 1.912613 5.191362 
1 1 1    2    2   11 o  119.520   1.7012  144.584   3.4255  145.799   3.9141  140.611   7.0802  120.681   1.6217  118.358   2.9910 2.322289 3.402348 
1 1 1    2    2   12 o   77.397   1.3449   59.784   1.8046   59.526   2.0828   60.559   3.6142   77.108   1.3506   77.685   2.3262 -0.5770798 2.689830 
1 1 1    2    2   13 o   42.764   1.9670   18.444   1.2592   18.459   1.3817   18.371   3.0592   42.914   1.6098   42.613   3.5895 0.3006134 3.933978 
1 1 1    2    2   14 o   34.748   2.0491   13.002   1.1561   13.678   1.3188   10.757   2.4031   36.924   1.7858   32.573   3.6888 4.350822 4.098301 
1 1 1    2    2   15 o   16.816   3.6193   2.1929   1.6829  -1.4792   2.4497   5.4750   2.3159   11.006   5.0146   22.627   5.2202 -11.62116 7.238589 
1 1 1    2    2   16 o   18.792   4.2718   3.7231   1.8271   4.0712   2.4559   3.2916   2.7344   19.456   5.8444   18.127   6.2320 1.329632 8.543670 
1 1 1    2    3    0 o  139.208   1.4792  193.995   4.1156  203.229   5.8410  184.891   5.7999  142.501   2.0494  135.916   2.1336 6.585800 2.958483 
1 1 1    2    3    1 o  181.897   1.9252  331.263   7.0030  337.401   9.9154  325.154   9.8920  183.580   2.7006  180.214   2.7445 3.366058 3.850389 
1 1 1    2    3    2 o  228.671   2.9424  525.870   12.703  519.049   21.869  529.343   15.606  227.455   4.8073  229.887   3.3943 -2.432388 5.884863 
1 1 1    2    3    3 o  107.449   1.3046  113.526   2.4862  119.880   4.8573  111.270   2.8941  109.433   2.2193  105.464   1.3721 3.969551 2.609179 
1 1 1    2    3    4 o   64.013   0.8295   41.104   1.0588   37.786   1.5085   44.326   1.4864   61.459   1.2272   66.567   1.1165 -5.107994 1.659092 
1 1 1    2    3    5 o  154.844   1.9679  244.544   5.2146  248.678   6.0133  232.009   10.470  157.617   1.9076  152.071   3.4426 5.545380 3.935797 
1 1 1    2    3    6 o   64.832   1.1000   39.469   1.1191   38.006   1.2330   46.307   2.6659   61.642   1.0002   68.022   1.9596 -6.379444 2.200056 
1 1 1    2    3    7 o   96.945   1.3251   91.615   2.1850   89.525   2.4879   98.666   4.5694   94.604   1.3149   99.286   2.3011 -4.682098 2.650298 
1 1 1    2    3    8 o  143.384   1.7829  203.615   4.4801  201.292   5.1907  210.401   8.8710  141.836   1.8298  144.933   3.0604 -3.096939 3.565706 
1 1 1    2    3    9 o   97.927   1.4309   94.736   2.3856   93.637   2.7246   98.348   4.9382   96.746   1.4081   99.107   2.4914 -2.360840 2.861749 
1 1 1    2    3   10 o  107.169   1.5251  114.182   2.7867  113.443   3.1888  116.570   5.7324  106.477   1.4974  107.862   2.6573 -1.385498 3.050158 
1 1 1    2    3   11 o   72.995   1.5409   55.020   1.7429   56.015   1.9387   50.826   3.9804   74.816   1.2956   71.174   2.7963 3.642487 3.081851 
1 1 1    2    3   12 o  136.347   1.9066  193.409   4.4207  199.862   5.1073  174.132   8.8274  141.221   1.8083  131.473   3.3571 9.747910 3.813135 
1 1 1    2    3   13 o   40.195   2.2751   15.754   1.6259   15.133   1.8880   17.539   3.1987   38.794   2.4333   41.595   3.8450 -2.801086 4.550274 
1 1 1    2    3   14 o   35.948   1.9922   13.203   1.1565   13.331   1.3010   12.722   2.5252   36.453   1.7845   35.442   3.5624 1.010925 3.984366 
1 1 1    2    3   15 o   28.603   2.6507   8.3605   1.4405   8.4896   1.7870   8.1209   2.4341   28.989   3.0821   28.216   4.3134 0.7729435 5.301377 
1 1 1    2    3   16 o   74.964   1.9322   53.707   2.3498   51.581   2.6176   62.529   5.3328   71.618   1.8275   78.311   3.4049 -6.692848 3.864310 
1 1 1    2    4    0 o   86.676   0.9860   75.165   1.7076   70.972   2.4025   79.446   2.4275   84.232   1.4261   89.120   1.3619 -4.888016 1.971952 
1 1 1    2    4    1 o   65.963   0.8617   43.473   1.1361   45.687   1.6353   41.407   1.5796   67.585   1.2098   64.342   1.2275 3.243637 1.723468 
1 1 1    2    4    2 o   51.064   0.9197   26.667   0.8478   24.710   1.5572   27.492   1.0107   49.700   1.5666   52.429   0.9639 -2.728878 1.839357 
1 1 1    2    4    3 o   66.632   1.0154   46.484   1.1674   40.305   2.2601   48.733   1.3633   63.463   1.7806   69.801   0.9766 -6.338539 2.030855 
1 1 1    2    4    4 o   12.612   2.1801   1.7156   0.5430   1.3098   0.8726   1.9720   0.6936   11.420   3.4946   13.804   2.6075 -2.384864 4.360202 
1 1 1    2    4    5 o  119.956   1.5240  143.688   3.1101  143.344   3.5590  144.797   6.3977  119.692   1.4867  120.220   2.6608 -0.5284424 3.047998 
1 1 1    2    4    6 o   91.868   1.3104   83.211   2.2370   81.179   2.6875   87.796   4.0362   90.080   1.4917   93.657   2.1548 -3.577263 2.620749 
1 1 1    2    4    7 f  142.735   1.7732  202.345   4.3816  200.775   5.0488  207.133   8.8189  141.659   1.7820  143.811   3.0661 -2.152618 3.546395 
1 1 1    2    4    8 o  232.863   2.9211  547.005   11.729  550.122   13.536  537.610   23.499  234.378   2.8877  231.348   5.0786 3.029785 5.842210 
1 1 1    2    4    9 f  205.049   2.5887  419.637   9.0703  417.842   10.396  425.360   18.561  204.278   2.5446  205.820   4.5090 -1.541641 5.177449 
1 1 1    2    4   10 f  106.804   1.6139  114.570   2.8066  114.810   3.1590  113.672   6.1156  107.116   1.4746  106.492   2.8714 0.6245422 3.227879 
1 1 1    2    4   11 o  149.498   2.0160  228.763   5.0767  232.745   5.8146  215.990   10.413  152.438   1.9072  146.558   3.5524 5.879532 4.031978 
1 1 1    2    4   12 o   97.958   1.6467  101.147   2.5986  104.796   2.9411   88.160   5.5481  102.299   1.4375   93.617   2.9632 8.681877 3.293486 
1 1 1    2    4   13 o  104.658   1.6301  112.120   2.8309  113.802   3.2207  106.405   5.9366  106.564   1.5112  102.752   2.8888 3.812202 3.260198 
1 1 1    2    4   14 o   54.628   1.5909   29.855   1.5662   29.683   1.8477   30.294   2.9518   54.407   1.6980   54.848   2.6908 -0.4417953 3.181809 
1 1 1    2    4   15 o   85.285   1.4234   71.599   2.1589   69.946   2.5157   76.216   4.2056   83.534   1.5058   87.035   2.4161 -3.500557 2.846892 
1 1 1    2    4   16 o   56.864   2.0473   31.993   1.7862   31.555   1.9666   34.055   4.2690   56.029   1.7550   57.698   3.6994 -1.669025 4.094600 
1 1 1    2    5    0 o   84.782   0.9824   71.902   1.6651   69.380   2.3461   74.462   2.3637   83.283   1.4085   86.280   1.3698 -2.997208 1.964727 
1 1 1    2    5    1 o   40.324   1.1690   16.606   0.8720   15.357   1.5341   17.202   1.0599   39.177   1.9579   41.470   1.2779 -2.293209 2.338058 
1 1 1    2    5    2 o   59.901   0.9815   36.083   1.0381   35.494   2.0075   36.298   1.2128   59.561   1.6853   60.242   1.0066 -0.6810684 1.962988 
1 1 1    2    5    3 o   38.605   0.9281   14.909   0.7164   15.454   1.0192   14.375   1.0072   39.304   1.2965   37.907   1.3285 1.397209 1.856284 
1 1 1    2    5    4 o  188.239   2.0010  355.166   7.5328  357.911   10.621  352.388   10.686  188.974   2.8101  187.504   2.8494 1.469528 4.001995 
1 1 1    2    5    5 o   85.003   1.1895   72.267   1.6769   72.237   1.8992   72.376   3.5715   84.979   1.1175   85.027   2.1002 -0.4817963E-01 2.378993 
1 1 1    2    5    6 o  113.416   1.4307  125.039   2.7989  121.619   3.2047  136.035   5.7467  110.260   1.4533  116.571   2.4649 -6.310410 2.861415 
1 1 1    2    5    7 o  178.435   2.2397  316.839   6.8592  314.918   7.8742  322.880   13.966  177.392   2.2194  179.479   3.8908 -2.086823 4.479317 
1 1 1    2    5    8 o  134.224   1.7045  175.817   3.9245  171.726   4.4857  189.168   8.1032  131.011   1.7120  137.436   2.9480 -6.424576 3.409018 
1 1 1    2    5    9 o  144.128   1.9053  211.108   4.6615  213.940   5.3506  202.189   9.4957  146.219   1.8297  142.038   3.3427 4.180756 3.810652 
1 1 1    2    5   10 o  167.726   2.2283  287.033   6.3190  291.465   7.2450  272.944   12.918  170.611   2.1232  164.841   3.9184 5.770142 4.456641 
1 1 1    2    5   11 o  129.898   1.8671  175.852   3.9976  181.284   4.5554  157.655   8.3375  134.553   1.6928  125.243   3.3285 9.310059 3.734220 
1 1 1    2    5   12 o   75.496   1.5074   61.022   1.8040   63.797   2.0365   50.912   3.8880   79.827   1.2756   71.164   2.7317 8.662361 3.014889 
1 1 1    2    5   13 o   62.338   1.4915   39.933   1.4929   40.580   1.6785   37.484   3.2658   63.652   1.3185   61.024   2.6758 2.627136 2.983010 
1 1 1    2    5   14 o   68.622   1.4815   48.202   1.7482   49.123   2.0221   45.476   3.4786   70.019   1.4440   67.225   2.5873 2.793900 2.962929 
1 1 1    2    5   15 o   50.493   1.6759   25.229   1.5277   24.684   1.7978   26.646   2.8980   49.592   1.8126   51.393   2.8195 -1.800877 3.351843 
1 1 1    2    5   16 o   57.897   1.5105   32.126   1.5298   30.510   1.7563   37.209   3.1145   55.121   1.5932   60.672   2.5667 -5.551430 3.020916 
1 1 1    2    6    0 o   80.594   0.9642   64.993   1.5536   63.087   2.2008   66.887   2.1935   79.415   1.3857   81.772   1.3412 -2.357399 1.928461 
1 1 1    2    6    1 o   44.375   1.0666   19.753   0.8097   19.596   1.6460   19.803   0.9300   44.254   1.8598   44.496   1.0451 -0.2421188 2.133296 
1 1 1    2    6    2 o   90.795   1.1848   83.014   1.8910   81.393   3.6790   83.597   2.2045   90.175   2.0399   91.416   1.2057 -1.241135 2.369641 
1 1 1    2    6    3 o  274.074   2.8721  754.324   15.743  756.545   22.237  752.092   22.292  274.482   4.0507  273.666   4.0729 0.8153076 5.744289 
1 1 1    2    6    4 o   18.719   1.5485   3.4941   0.5635   3.5714   0.9160   3.4470   0.7146   18.882   2.4256   18.556   1.9256 0.3260498 3.097023 
1 1 1    2    6    5 o  150.354   2.0340  226.182   5.7049  225.595   6.9130  227.436   10.101  150.102   2.3028  150.605   3.3536 -0.5032501 4.068071 
1 1 1    2    6    6 o   14.204   3.2664   1.5371   0.9676   1.0385   1.1164   3.0419   1.9396   11.085   3.9650   17.322   5.1919 -6.237196 6.532790 
1 1 1    2    6    7 o  129.500   1.7878  165.109   4.3445  160.143   5.2592  175.781   7.7091  126.505   2.0787  132.495   2.9092 -5.989960 3.575517 
1 1 1    2    6    8 o   47.572   1.5521   22.012   1.0219   21.773   1.0985   23.544   2.7854   46.656   1.1773   48.488   2.8723 -1.831406 3.104169 
1 1 1    2    6    9 o  226.367   3.0407  516.628   12.950  521.349   15.866  507.207   22.414  228.063   3.4785  224.671   4.9882 3.392273 6.081310 
1 1 1    2    6   10 o   69.277   1.4888   50.192   1.5390   51.334   1.6966   44.887   3.6567   71.632   1.1842   66.922   2.7320 4.710228 2.977667 
1 1 1    2    6   11 o   94.931   1.5577   94.359   2.3472   97.169   2.6386   83.706   5.1382   98.534   1.3389   91.328   2.8130 7.206482 3.115438 
1 1 1    2    6   12 o   66.421   1.6941   46.973   1.5666   48.106   1.7017   40.669   4.0122   69.318   1.2274   63.524   3.1580 5.794037 3.388184 
1 1 1    2    6   13 o   29.556   3.2249   10.014   1.1465   10.323   1.2248   7.8314   3.2579   32.079   1.9091   27.034   6.1607 5.045088 6.449719 
1 1 1    2    6   14 o   92.344   1.5746   84.666   2.3675   83.937   2.6581   87.462   5.2070   91.523   1.4522   93.165   2.7945 -1.642685 3.149270 
1 1 1    2    6   15 o   61.827   1.6532   36.504   1.6162   35.319   1.7872   41.820   3.7863   59.343   1.5058   64.311   2.9437 -4.967587 3.306496 
1 1 1    2    6   16 o   23.029   3.4719   3.6872   1.2579   2.5474   1.3662   10.037   3.2247   15.495   4.2727   30.563   5.4736 -15.06761 6.943788 
1 1 1    2    7    0 o   52.076   1.1214   28.606   0.9766   24.448   1.9709   29.959   1.1243   49.424   1.9939   54.729   1.0271 -5.304909 2.242877 
1 1 1    2    7    1 o  142.240   1.7177  200.969   4.2834  205.988   8.4604  199.239   4.9670  143.378   2.9504  141.102   1.7601 2.276871 3.435491 
1 1 1    2    7    2 o   93.662   1.0734   87.816   2.0090   83.390   2.8361   92.273   2.8462   91.291   1.5533   96.033   1.4819 -4.742241 2.146817 
1 1 1    2    7    3 o   45.503   0.8675   20.685   0.7889   19.937   1.0906   21.506   1.1425   44.642   1.2215   46.365   1.2321 -1.722954 1.734947 
1 1 1    2    7    4 f  128.969   1.4006  166.618   3.6078  177.085   5.1135  156.244   5.0909  133.008   1.9223  124.929   2.0375 8.079247 2.801160 
1 1 1    2    7    5 o  101.039   1.4357  101.080   2.6972   99.250   3.2468  105.157   4.8455   99.595   1.6300  102.483   2.3640 -2.888145 2.871487 
1 1 1    2    7    6 o   79.936   1.7036   63.899   2.7218   67.326   3.9125   60.685   3.7887   82.012   2.3853   77.860   2.4330 4.151695 3.407282 
1 1 1    2    7    7 o  227.602   3.5532  520.243   16.170  520.444   23.128  520.050   22.616  227.634   5.0802  227.570   4.9691 0.6455994E-01 7.106309 
1 1 1    2    7    8 o  150.087   2.4804  225.732   7.4396  226.856   10.750  224.699   10.307  150.439   3.5728  149.734   3.4417 0.7041473 4.960843 
1 1 1    2    7    9 o   44.479   2.2561   19.824   2.0069   20.039   2.8530   19.614   2.8237   44.717   3.1900   44.241   3.1913 0.4767838 4.512249 
1 1 1    2    7   10 o   99.004   1.9065   98.271   3.7743   99.672   5.3180   96.849   5.3577   99.717   2.6665   98.290   2.7254 1.427521 3.812932 
1 1 1    2    7   11 o   70.568   1.5030   52.569   1.5627   53.953   1.7192   45.985   3.7490   73.432   1.1706   67.704   2.7687 5.728195 3.005991 
1 1 1    2    7   12 o   87.669   1.8812   77.348   3.2922   83.548   4.6878   71.315   4.6244   91.154   2.5714   84.184   2.7466 6.969948 3.762425 
1 1 1    2    7   13 o   61.683   1.5799   40.810   1.5616   42.800   1.7710   33.852   3.3110   65.374   1.3545   57.992   2.8547 7.381172 3.159734 
1 1 1    2    7   14 o   76.178   1.4312   56.438   1.7936   55.092   2.0142   61.592   3.9412   74.149   1.3582   78.208   2.5197 -4.058784 2.862469 
1 1 1    2    7   15 o   16.978   3.4648   3.3589   1.2040   3.9256   1.3475   1.1148   2.6815   19.340   3.6178   14.616   5.9104 4.723308 6.929688 
1 1 1    2    7   16 o   17.381   3.8927   2.9209   1.4111   2.5487   1.6755   3.8288   2.6168   15.666   4.8523   19.097   6.0884 -3.431211 7.785458 
1 1 1    2    8    0 o  120.509   1.5844  148.947   3.2689  138.529   6.5262  152.436   3.7768  117.587   2.7750  123.430   1.5300 -5.842445 3.168838 
1 1 1    2    8    1 o  102.462   1.3149  105.809   2.3710  103.530   4.6024  106.633   2.7663  101.685   2.2631  103.240   1.3397 -1.555222 2.629892 
1 1 1    2    8    2 o  164.909   1.7639  272.405   5.8177  272.606   8.2085  272.203   8.2465  164.971   2.4879  164.847   2.5012 0.1234589 3.527843 
1 1 1    2    8    3 o   53.936   0.8630   29.030   0.9297   27.150   1.2806   31.124   1.3517   52.094   1.2292   55.777   1.2117 -3.682610 1.726015 
1 1 1    2    8    4 o   19.241   2.4248   3.6497   0.7650   3.5387   0.8659   4.0443   1.6329   18.799   2.3029   19.683   4.2680 -0.8838234 4.849623 
1 1 1    2    8    5 o  196.519   3.0623  387.475   12.031  372.286   16.904  403.065   17.126  192.608   4.3882  200.430   4.2724 -7.822235 6.124517 
1 1 1    2    8    6 o  119.443   2.0410  142.850   4.8754  145.333   6.9263  140.411   6.8637  120.473   2.8747  118.414   2.8982 2.058983 4.082059 
1 1 1    2    8    7 o  179.929   2.8852  324.898   10.366  320.772   15.036  328.637   14.312  178.823   4.2040  181.035   3.9527 -2.211670 5.770438 
1 1 1    2    8    8 o  146.507   2.4061  215.296   7.0424  211.449   10.146  218.874   9.7831  145.234   3.4929  147.780   3.3100 -2.546585 4.812151 
1 1 1    2    8    9 o  249.728   3.9684  628.558   19.774  625.854   28.931  630.929   27.090  249.158   5.8059  250.298   5.4115 -1.141022 7.936792 
1 1 1    2    8   10 o   88.650   1.8185   78.834   3.2223   76.384   4.5841   81.227   4.5303   87.283   2.6260   90.017   2.5164 -2.733940 3.637030 
1 1 1    2    8   11 o  142.540   2.4935  202.872   7.0839  224.027   10.543  185.461   9.5648  149.267   3.5315  135.814   3.5213 13.45238 4.987093 
1 1 1    2    8   12 o  106.853   2.0158  114.955   4.3040  120.417   6.0803  109.470   6.0932  109.415   2.7786  104.291   2.9213 5.123985 4.031644 
1 1 1    2    8   13 o   70.597   1.8766   50.232   2.6288   58.391   3.7650   42.471   3.6721   76.230   2.4695   64.964   2.8262 11.26573 3.753141 
1 1 1    2    8   14 o   18.559   4.6362   3.2126   2.0859   3.1709   2.5975   3.2884   3.5003   17.948   6.0761   19.169   7.0043 -1.221565 9.272435 
1 1 1    2    8   15 o   58.119   2.2701   34.123   2.6354   32.207   3.6247   36.271   3.8385   56.392   3.2138   59.846   3.2070 -3.454075 4.540239 
1 1 1    2    8   16 o   31.475   3.8034   10.614   2.3273   9.7777   3.3748   11.372   3.2136   29.926   5.8473   33.025   4.8653 -3.099545 7.606733 
1 1 1    2    9    0 o  133.839   1.7211  183.460   3.9736  171.381   7.8535  187.617   4.6067  130.755   3.0031  136.922   1.6823 -6.166138 3.442201 
1 1 1    2    9    1 o  160.360   1.9910  256.753   5.5583  259.681   11.058  255.763   6.4296  160.883   3.4368  159.836   2.0113 1.046677 3.982035 
1 1 1    2    9    2 o  126.686   1.3747  160.668   3.4831  160.391   4.9171  160.948   4.9345  126.577   1.9423  126.796   1.9459 -0.2194672 2.749366 
1 1 1    2    9    3 f   9.9288   2.6274   0.7023   0.7044   0.4892   0.9449   0.9688   1.0569   9.1172   3.5698   10.740   3.8562 -1.623294 5.254848 
1 1 1    2    9    4 o  194.000   2.0968  376.774   8.1319  366.343   11.291  388.017   11.722  191.214   2.9524  196.785   2.9783 -5.571548 4.193680 
1 1 1    2    9    5 o  159.218   2.6041  254.889   8.2636  241.739   11.997  266.761   11.399  155.279   3.8631  163.156   3.4932 -7.877060 5.208246 
1 1 1    2    9    6 o  176.091   2.8489  310.786   10.010  311.854   14.679  309.858   13.685  176.359   4.1618  175.823   3.8916 0.5360870 5.697812 
1 1 1    2    9    7 o  132.776   2.2366  176.493   5.9353  185.892   8.4979  167.542   8.2932  136.228   3.1190  129.324   3.2064 6.904282 4.473146 
1 1 1    2    9    8 o  142.318   2.3623  202.988   6.7234  206.433   9.5469  199.598   9.4703  143.518   3.3261  141.119   3.3554 2.398773 4.724573 
1 1 1    2    9    9 o  213.671   3.3923  459.509   14.495  456.687   20.637  462.257   20.363  213.010   4.8441  214.332   4.7502 -1.321640 6.784562 
1 1 1    2    9   10 o   75.778   1.9357   57.563   2.9097   57.902   4.4113   57.303   3.8713   75.961   2.9037   75.596   2.5606 0.3648071 3.871391 
1 1 1    2    9   11 o   53.083   2.2040   28.331   2.3396   28.971   3.3300   27.707   3.2878   53.676   3.1019   52.490   3.1319 1.186634 4.408010 
1 1 1    2    9   12 o   33.018   3.4047   11.504   2.0946   15.525   2.9952   7.6546   2.9303   39.182   3.8222   26.855   5.6355 12.32671 6.809418 
1 1 1    2    9   13 o   47.063   2.6370   23.806   2.3290   29.090   3.0647   16.583   3.5832   53.746   2.8511   40.380   4.4369 13.36687 5.273961 
1 1 1    2    9   14 o   79.141   1.8702   63.126   2.9572   62.721   4.0852   63.573   4.2862   78.887   2.5893   79.394   2.6993 -0.5070724 3.740405 
1 1 1    2    9   15 o   37.935   2.7778   15.069   2.0448   18.428   2.8221   11.357   2.9670   42.613   3.3113   33.256   4.4608 9.356571 5.555516 
1 1 1    2    9   16 o   52.489   2.6111   28.920   2.6727   27.371   4.2064   29.969   3.4611   51.050   4.1198   53.928   3.2090 -2.878124 5.222140 
1 1 1    2   10    0 o   41.703   1.1787   17.087   0.8696   18.089   1.7068   16.736   1.0107   42.507   2.0077   40.900   1.2355 1.606228 2.357410 
1 1 1    2   10    1 o   44.274   0.9644   19.398   0.8434   18.342   1.0972   20.925   1.3187   42.817   1.2812   45.730   1.4418 -2.912708 1.928843 
1 1 1    2   10    2 o  109.665   1.2308  120.359   2.6996  120.351   3.8182  120.368   3.8174  109.661   1.7409  109.669   1.7404 -0.7682800E-02 2.461684 
1 1 1    2   10    3 o   73.000   0.9563   53.283   1.3958   52.127   1.9442   54.512   2.0051   72.183   1.3467   73.816   1.3582 -1.632904 1.912656 
1 1 1    2   10    4 o  150.587   1.6807  227.016   5.0613  228.383   7.1174  225.617   7.1990  151.048   2.3560  150.127   2.3976 0.9202728 3.361445 
1 1 1    2   10    5 o  137.021   2.2691  187.917   6.2149  192.846   8.9710  183.367   8.6180  138.746   3.2329  135.296   3.1848 3.449371 4.538157 
1 1 1    2   10    6 o   72.671   1.8282   52.855   2.6567   53.755   3.8023   51.996   3.7135   73.276   2.5945   72.067   2.5764 1.208534 3.656453 
1 1 1    2   10    7 o  195.776   3.1037  384.741   12.141  381.488   17.511  387.752   16.849  194.963   4.4909  196.589   4.2853 -1.625992 6.207394 
1 1 1    2   10    8 o   40.453   2.6295   16.420   2.1257   16.067   3.0471   16.754   2.9669   40.028   3.8062   40.879   3.6289 -0.8517189 5.258937 
1 1 1    2   10    9 o  251.037   3.9832  636.014   19.993  656.180   28.432  616.288   28.120  254.997   5.5750  247.077   5.6906 7.919495 7.966387 
1 1 1    2   10   10 f  114.281   2.0613  131.087   4.7109  132.098   6.7228  130.112   6.6032  114.712   2.9303  113.850   2.8999 0.8612442 4.122677 
1 1 1    2   10   11 o   80.256   1.9154   64.698   3.0730   67.582   4.3926   61.933   4.3007   82.012   2.6780   78.501   2.7392 3.510887 3.830835 
1 1 1    2   10   12 o   73.754   1.9574   54.754   2.8788   60.602   4.1339   49.247   4.0114   77.595   2.6638   69.913   2.8689 7.682114 3.914867 
1 1 1    2   10   13 o   67.959   2.1133   45.508   2.8147   60.643   4.3254   34.393   3.7069   77.569   2.7881   58.349   3.1765 19.22056 4.226557 
1 1 1    2   10   14 o   16.042   4.3498   1.7651   2.0330   3.0142   2.7618   0.2879   3.0035   17.820   6.2499   14.263   6.0517 3.556948 8.699676 
1 1 1    2   10   15 o   74.751   2.1458   56.719   3.2070   58.115   4.6037   55.402   4.4700   75.641   3.0431   73.861   3.0260 1.780151 4.291512 
1 1 1    2   11    0 o  106.917   1.4512  115.049   2.6197  113.289   5.4169  115.586   2.9929  106.349   2.5468  107.484   1.3923 -1.135170 2.902468 
1 1 1    2   11    1 o   49.463   0.9755   24.479   0.9637   26.167   1.3741   22.845   1.3521   51.142   1.3434   47.784   1.4148 3.357780 1.950952 
1 1 1    2   11    2 f  107.342   1.2284  115.388   2.6352  112.175   3.7633  118.479   3.6911  105.873   1.7773  108.811   1.6961 -2.937897 2.456731 
1 1 1    2   11    3 o  130.848   1.4574  171.329   3.8136  168.600   5.3588  174.130   5.4285  129.792   2.0644  131.904   2.0577 -2.111679 2.914754 
1 1 1    2   11    4 o   72.329   1.0449   52.434   1.5079   54.105   2.0833   50.595   2.1854   73.543   1.4164   71.115   1.5365 2.427994 2.089753 
1 1 1    2   11    5 o   87.447   1.8066   76.562   3.1589   75.046   4.4803   78.061   4.4546   86.585   2.5872   88.309   2.5222 -1.724037 3.613163 
1 1 1    2   11    6 o  186.399   3.0005  348.382   11.183  354.753   16.048  342.370   15.591  188.051   4.2670  184.747   4.2195 3.304825 6.000928 
1 1 1    2   11    7 o  126.537   2.2258  160.511   5.6277  158.542   8.1068  162.342   7.8186  125.782   3.2226  127.292   3.0711 -1.510582 4.451609 
1 1 1    2   11    8 o   29.540   3.6732   9.0336   2.0943   7.2673   2.9763   10.766   2.9475   26.344   5.8054   32.737   4.5019 -6.393147 7.346361 
1 1 1    2   11    9 o  158.190   2.6043  250.971   8.2302  259.641   11.992  243.250   11.316  160.760   3.7297  155.620   3.6358 5.139069 5.208621 
1 1 1    2   11   10 o   63.112   1.9382   39.938   2.4422   43.314   3.5028   36.744   3.4067   65.712   2.6653   60.513   2.8149 5.199245 3.876477 
1 1 1    2   11   11 o   23.222   4.1789   5.7612   1.9509   5.2003   2.7994   6.2908   2.7203   22.138   6.1215   24.307   5.6903 -2.169191 8.357734 
1 1 1    2   11   12 o   94.221   2.0707   89.284   3.8905   91.725   5.7593   87.234   5.2764   95.380   3.0191   93.061   2.8349 2.319084 4.141488 
1 1 1    2   11   13 o   30.743   3.4712   9.8632   2.0611   11.537   2.9222   8.2067   2.9074   33.666   4.3400   27.821   5.4185 5.844645 6.942351 
1 1 1    2   11   14 o   61.785   2.7060   38.898   3.2779   38.069   5.1407   39.466   4.2551   61.131   4.2046   62.440   3.4073 -1.308575 5.411928 
1 1 1    2   11   15 o   78.191   2.3009   61.327   3.5673   69.388   5.5030   55.485   4.6850   82.523   3.3342   73.859   3.1716 8.664017 4.601770 
1 1 1    2   12    0 o   98.668   1.4163   99.493   2.3700   93.575   4.8119  101.388   2.7232   96.666   2.4889  100.671   1.3525 -4.005157 2.832692 
1 1 1    2   12    1 o  150.247   1.6390  225.978   4.9248  228.726   7.0106  223.301   6.9197  151.148   2.3191  149.345   2.3167 1.803116 3.278002 
1 1 1    2   12    2 o  126.640   1.4465  160.628   3.6608  165.711   5.1360  155.379   5.2195  128.681   1.9956  124.600   2.0945 4.080765 2.892991 
1 1 1    2   12    3 o  117.849   1.3998  139.050   3.2976  142.232   4.6260  135.764   4.7019  119.222   1.9401  116.477   2.0184 2.745407 2.799599 
1 1 1    2   12    4 o  122.880   1.4181  151.035   3.4841  156.487   4.9766  145.794   4.8795  125.055   1.9898  120.705   2.0212 4.349525 2.836296 
1 1 1    2   12    5 o   57.160   2.0365   32.724   2.3159   37.324   3.3303   28.417   3.2226   61.054   2.7273   53.265   3.0251 7.789299 4.072982 
1 1 1    2   12    6 o  104.644   1.9801  109.635   4.1376  118.059   5.9141  101.559   5.7908  108.584   2.7233  100.703   2.8752 7.880508 3.960185 
1 1 1    2   12    7 o  150.156   2.5413  226.081   7.6168  225.411   11.118  226.673   10.456  149.934   3.7076  150.378   3.4766 -0.4435730 5.082636 
1 1 1    2   12    8 o  149.839   2.5362  225.562   7.5829  221.328   11.049  229.332   10.426  148.488   3.7204  151.190   3.4480 -2.701584 5.072475 
1 1 1    2   12    9 o   67.305   1.9437   45.434   2.6158   45.545   3.7414   45.329   3.6586   67.383   2.7762   67.227   2.7211 0.1557007 3.887396 
1 1 1    2   12   10 o  107.552   1.9863  116.002   4.2709  120.509   6.1244  111.736   5.9589  109.586   2.7943  105.518   2.8236 4.068153 3.972569 
1 1 1    2   12   11 f   86.469   1.8836   75.167   3.2566   76.172   4.6699   74.216   4.5438   87.028   2.6830   85.911   2.6445 1.117645 3.767214 
1 1 1    2   12   12 o   50.847   2.3513   26.173   2.3710   30.409   3.3835   22.085   3.3235   54.936   3.0795   46.758   3.5539 8.177559 4.702516 
1 1 1    2   12   13 o   72.248   1.9564   52.768   2.8095   59.930   3.9961   45.768   3.9507   77.145   2.5900   67.351   2.9329 9.794533 3.912775 
1 1 1    2   12   14 o   42.849   3.1752   18.812   2.7176   20.182   3.9071   17.529   3.7823   44.379   4.4020   41.318   4.5770 3.060272 6.350364 
1 1 1    2   12   15 o   48.816   3.0947   24.950   2.9304   22.803   4.6294   26.386   3.7852   46.834   4.9424   50.799   3.7257 -3.965157 6.189387 
1 1 1    2   13    0 o  101.956   1.3704  103.077   2.4277  105.927   4.8646  102.132   2.8014  102.870   2.3645  101.043   1.3863 1.826988 2.740879 
1 1 1    2   13    1 o  122.243   1.4163  149.575   3.4617  152.209   4.8724  146.890   4.9192  123.331   1.9753  121.155   2.0301 2.176170 2.832547 
1 1 1    2   13    2 f  214.782   2.3359  462.252   10.033  467.584   14.126  456.826   14.251  216.036   3.2694  213.528   3.3370 2.507813 4.671700 
1 1 1    2   13    3 o   31.300   2.0053   9.8185   1.2477   8.4535   1.7389   11.267   1.7914   29.054   2.9926   33.547   2.6700 -4.493217 4.010545 
1 1 1    2   13    4 o   66.022   1.1261   43.565   1.4862   42.139   2.0641   45.101   2.1416   64.901   1.5902   67.143   1.5948 -2.241631 2.252102 
1 1 1    2   13    5 o  200.295   2.7949  401.619   10.273  403.870   18.738  400.651   12.284  200.589   4.6706  200.001   3.0710 0.5886383 5.589810 
1 1 1    2   13    6 o  118.496   2.1302  140.562   5.0414  151.162   7.2343  130.554   7.0294  122.841   2.9446  114.152   3.0790 8.689507 4.260339 
1 1 1    2   13    7 o  138.866   2.3852  193.153   6.6143  195.760   9.6513  190.844   9.0827  139.741   3.4533  137.991   3.2910 1.749969 4.770339 
1 1 1    2   13    8 o  106.568   2.0371  113.443   4.3340  122.010   6.3498  105.972   5.9300  110.322   2.8778  102.815   2.8838 7.506348 4.074112 
1 1 1    2   13    9 o  101.422   1.9740  103.306   4.0010  100.059   5.7113  106.435   5.6065   99.847   2.8600  102.997   2.7217 -3.149681 3.948097 
1 1 1    2   13   10 f   91.946   1.8899   84.874   3.4743   87.352   4.9843   82.533   4.8456   93.250   2.6725   90.642   2.6729 2.608566 3.779807 
1 1 1    2   13   11 o   72.649   1.9954   53.195   2.8871   54.145   3.9281   52.080   4.2576   73.378   2.6767   71.920   2.9600 1.457581 3.990746 
1 1 1    2   13   12 o   96.742   2.0144   94.250   3.8961   92.821   5.5606   95.628   5.4605   96.010   2.8958   97.473   2.8010 -1.462570 4.028859 
1 1 1    2   13   13 o   89.229   2.0185   78.697   3.5474   89.903   5.6442   71.380   4.5607   94.329   2.9918   84.129   2.7105 10.20013 4.037038 
1 1 1    2   13   14 o   51.734   2.7614   27.277   2.8569   27.757   4.0689   26.810   4.0122   52.185   3.8985   51.284   3.9118 0.9014015 5.522717 
1 1 1    2   13   15 o   80.422   2.1890   65.740   3.5146   63.525   5.0669   67.794   4.8793   79.072   3.2040   81.771   2.9835 -2.699409 4.377999 
1 1 1    2   14    0 o  135.419   1.6881  180.344   4.0100  190.272   7.9690  176.978   4.6403  137.839   2.8907  132.998   1.7445 4.841034 3.376295 
1 1 1    2   14    1 o  260.714   2.8572  681.413   14.894  673.894   20.787  689.346   21.352  259.242   4.0091  262.186   4.0719 -2.944000 5.714349 
1 1 1    2   14    2 o  159.899   1.7764  255.923   5.6808  254.376   8.0155  257.485   8.0523  159.413   2.5141  160.384   2.5103 -0.9712830 3.552788 
1 1 1    2   14    3 o   91.236   1.2379   83.286   2.2584   82.978   3.2208   83.584   3.1677   91.069   1.7683   91.402   1.7328 -0.3330154 2.475801 
1 1 1    2   14    4 o  121.165   1.7911  146.060   4.0227  149.400   7.2379  144.567   4.8389  122.136   2.9631  120.194   2.0130 1.942070 3.582150 
1 1 1    2   14    5 o  130.024   1.4957  169.241   3.8875  167.840   5.5732  170.568   5.4254  129.498   2.1518  130.550   2.0779 -1.052261 2.991328 
1 1 1    2   14    6 o  142.409   2.3967  203.030   6.8223  212.153   9.8302  194.553   9.4759  145.492   3.3783  139.325   3.4006 6.167572 4.793431 
1 1 1    2   14    7 o  155.191   2.7719  242.221   8.5756  247.251   11.738  236.462   12.559  156.951   3.7394  153.432   4.0927 3.518707 5.543768 
1 1 1    2   14    8 o  113.551   2.0832  129.709   4.7178  122.038   6.7880  136.878   6.5618  110.277   3.0777  116.824   2.8084 -6.546600 4.166453 
1 1 1    2   14    9 o  158.447   2.6067  252.220   8.2531  259.074   11.981  246.031   11.385  160.481   3.7330  156.412   3.6393 4.069122 5.213410 
1 1 1    2   14   10 o   26.798   3.9909   7.6190   2.0712   7.5109   2.9507   7.7241   2.9081   26.590   5.7127   27.005   5.5745 -0.4152336 7.981857 
1 1 1    2   14   11 o   35.427   2.8863   12.784   2.0381   11.724   2.9060   13.810   2.8592   33.950   4.2798   36.903   3.8739 -2.952934 5.772690 
1 1 1    2   14   12 o  112.992   2.1219  128.853   4.7816  141.944   6.8432  116.364   6.6840  118.640   2.8840  107.344   3.1133 11.29517 4.243891 
1 1 1    2   14   13 o   20.553   4.6743   3.7755   2.0444   6.3254   3.8096   2.7442   2.4228   24.176   7.2825   16.930   5.8617 7.246490 9.348514 
1 1 1    2   14   14 o  102.732   2.2499  107.119   4.6225  107.381   6.5713  106.861   6.5037  102.850   3.1946  102.613   3.1690 0.2371902 4.499804 
1 1 1    2   14   15 o   18.471   4.8476   3.3941   2.4053   2.6889   3.5029   4.0233   3.3086   17.582   6.8753   19.360   6.8356 -1.778395 9.695126 
1 1 1    2   15    0 o   25.768   2.3261   6.6621   1.1762   6.5919   1.8465   6.7100   1.5258   25.649   3.5997   25.886   2.9470 -0.2372684 4.652159 
1 1 1    2   15    1 o  104.998   1.2764  110.225   2.6787  108.290   3.7083  112.336   3.8736  104.036   1.7822  105.961   1.8278 -1.924301 2.552884 
1 1 1    2   15    2 o  247.175   2.7176  612.337   13.431  619.157   19.264  605.888   18.734  248.508   3.8760  245.842   3.8102 2.666550 5.435151 
1 1 1    2   15    3 o  308.867   3.3682  957.823   20.805  949.829   29.518  965.713   29.329  307.578   4.7985  310.157   4.7280 -2.579224 6.736465 
1 1 1    2   15    4 o   78.809   1.1966   62.003   1.8798   60.542   2.5434   63.762   2.7905   77.790   1.6348   79.829   1.7478 -2.039185 2.393186 
1 1 1    2   15    5 o   89.696   1.1785   80.394   2.1128   77.158   2.9279   83.910   3.0520   87.814   1.6671   91.577   1.6664 -3.762054 2.357098 
1 1 1    2   15    6 f  229.004   3.6678  527.293   16.760  530.942   24.596  524.131   22.898  229.699   5.3539  228.309   5.0147 1.390381 7.335691 
1 1 1    2   15    7 o  108.136   2.0221  117.237   4.3722  116.206   6.2353  118.233   6.1326  107.665   2.8957  108.606   2.8233 -0.9417648 4.044265 
1 1 1    2   15    8 o   67.712   1.9772   46.004   2.6774   45.959   3.8094   46.047   3.7638   67.678   2.8144   67.746   2.7779 -0.6772614E-01 3.954391 
1 1 1    2   15    9 o  153.510   2.5422  237.221   7.8049  238.469   11.034  235.971   11.042  153.917   3.5843  153.103   3.6061 0.8142090 5.084364 
1 1 1    2   15   10 o   41.262   2.5744   17.196   2.1222   17.332   3.0797   17.073   2.9285   41.408   3.7187   41.116   3.5612 0.2925491 5.148857 
1 1 1    2   15   11 o   93.079   1.9081   87.022   3.5494   91.500   5.1329   82.918   4.9134   95.372   2.6910   90.787   2.7060 4.585648 3.816287 
1 1 1    2   15   12 o   29.271   4.8270   9.2787   2.7767   8.7841   3.9032   9.7855   3.9510   28.454   6.9166   30.088   6.7350 -1.633795 9.653984 
1 1 1    2   15   13 o   63.432   2.3117   39.301   2.8822   50.055   4.5879   32.290   3.7044   70.358   3.2604   56.506   3.2779 13.85193 4.623316 
1 1 1    2   15   14 o   90.517   2.2213   83.206   4.0163   89.302   5.7869   77.542   5.5787   93.737   3.0868   87.297   3.1952 6.440163 4.442693 
1 1 1    2   16    0 o   61.481   1.7689   40.337   1.8823   32.759   3.5571   43.285   2.2184   57.187   3.1101   65.775   1.6863 -8.588329 3.537880 
1 1 1    2   16    1 o  146.911   1.6416  216.004   4.8231  218.718   6.8656  213.360   6.7772  147.822   2.3222  146.000   2.3209 1.821503 3.283235 
1 1 1    2   16    2 o  305.513   3.3400  937.195   20.398  928.865   29.247  945.085   28.463  304.170   4.8077  306.856   4.6379 -2.686371 6.680099 
1 1 1    2   16    3 o  119.410   1.4225  142.620   3.3961  145.425   4.8796  139.986   4.7295  120.547   2.0239  118.272   1.9994 2.274689 2.844983 
1 1 1    2   16    4 o   73.885   1.1898   54.452   1.7523   52.676   2.3680   56.602   2.6052   72.558   1.6318   75.211   1.7319 -2.652855 2.379560 
1 1 1    2   16    5 o  116.807   1.3962  136.530   3.2614  137.751   4.6478  135.346   4.5776  117.321   1.9808  116.293   1.9681 1.028404 2.792326 
1 1 1    2   16    6 o   59.903   2.1266   36.116   2.5373   32.968   3.6329   39.113   3.5453   57.336   3.1681   62.469   2.8377 -5.132805 4.253130 
1 1 1    2   16    7 o  122.856   2.1438  151.426   5.2659  152.942   7.5545  149.993   7.3443  123.450   3.0597  122.262   3.0035 1.188240 4.287530 
1 1 1    2   16    8 o   76.977   1.8962   59.496   2.9165   57.688   4.1737   61.222   4.0771   75.827   2.7522   78.128   2.6093 -2.301453 3.792439 
1 1 1    2   16    9 o   64.131   1.9971   41.333   2.5589   43.961   3.6609   38.822   3.5783   66.130   2.7680   62.132   2.8796 3.998554 3.994209 
1 1 1    2   16   10 o  107.155   2.0381  115.337   4.3621  121.619   6.3704  109.792   5.9855  109.891   2.8985  104.419   2.8661 5.471848 4.076268 
1 1 1    2   16   11 o   60.863   2.6104   37.541   3.1659   41.318   4.4856   33.793   4.4688   63.953   3.5070   57.773   3.8675 6.179470 5.220810 
1 1 1    2   16   12 o   65.367   2.6962   44.009   3.4482   46.609   4.5193   40.386   5.3343   67.836   3.3311   62.897   4.2404 4.938583 5.392346 
1 1 1    2   16   13 o   35.547   3.3505   13.336   2.1666   12.245   3.8973   13.825   2.6066   34.232   5.6925   36.863   3.5355 -2.631233 6.701066 
1 1 1    2   16   14 o   23.085   5.1389   5.8128   2.6460   5.6571   3.7858   5.9615   3.6996   22.850   7.3270   23.319   7.2077 -0.4693375 10.27789 
1 1 1    2   17    0 o   92.084   1.6565   86.723   2.7652   80.458   5.0445   89.414   3.3062   89.635   2.8139   94.533   1.7487 -4.898125 3.313018 
1 1 1    2   17    1 o   86.180   1.2762   74.531   2.1887   76.767   2.9768   71.900   3.2290   87.594   1.6992   84.766   1.9046 2.827972 2.552458 
1 1 1    2   17    2 o  168.773   1.9011  285.120   6.4157  291.447   9.1944  279.115   8.9567  170.597   2.6948  166.949   2.6825 3.647324 3.802293 
1 1 1    2   17    3 o   87.520   1.2211   76.653   2.1365   73.851   3.0125   79.488   3.0304   85.909   1.7533   89.130   1.7000 -3.220497 2.442139 
1 1 1    2   17    4 o   19.058   3.2078   3.7377   1.1778   3.5645   1.4902   4.0260   1.9224   18.483   4.1355   19.632   4.9049 -1.149517 6.415648 
1 1 1    2   17    5 o   19.724   2.8283   4.1115   1.0620   4.5124   1.3549   3.4728   1.7101   21.213   3.1934   18.234   4.6690 2.979097 5.656648 
1 1 1    2   17    6 o  154.843   2.2106  236.499   6.2948  250.753   11.584  230.525   7.4987  158.006   3.6656  151.679   2.4719 6.326401 4.421164 
1 1 1    2   17    7 o  220.094   3.5456  489.545   15.598  497.439   22.521  482.267   21.624  221.767   5.0776  218.420   4.9501 3.346832 7.091251 
1 1 1    2   17    8 o  105.423   2.0244  111.516   4.2666  115.796   6.1297  107.494   5.9423  107.385   2.8541  103.462   2.8717 3.923843 4.048779 
1 1 1    2   17    9 o   39.297   2.7470   15.611   2.1495   17.696   3.1079   13.699   2.9762   41.829   3.7150   36.765   4.0476 5.064358 5.494065 
1 1 1    2   17   10 o   94.940   1.9539   90.651   3.7072   93.244   5.3716   88.293   5.1230   96.228   2.7911   93.652   2.7351 2.576347 3.907784 
1 1 1    2   17   11 o   30.441   4.6614   9.9870   2.8482   6.3367   3.9993   13.744   4.0573   24.373   7.4859   36.508   5.5567 -12.13590 9.322872 
1 1 1    2   17   12 o   45.505   3.1615   21.292   2.8648   22.487   3.9518   19.969   4.1592   46.917   4.2115   44.094   4.7163 2.823013 6.322982 
1 1 1    2   17   13 o   91.401   2.0868   82.013   3.7353   96.796   6.0814   73.058   4.7333   97.762   3.1103   85.040   2.7830 12.72249 4.173626 
1 1 1    2   17   14 o   40.467   3.4092   17.217   2.7301   14.826   3.9279   19.452   3.7972   37.581   5.2259   43.354   4.3794 -5.772648 6.818303 
1 1 1    2   18    0 o   91.331   1.5624   84.487   2.7043   80.337   4.5749   86.715   3.3527   89.571   2.5538   93.090   1.8008 -3.519073 3.124845 
1 1 1    2   18    1 o  178.561   1.9823  319.505   7.0749  313.739   10.126  325.004   9.8889  176.980   2.8608  180.142   2.7448 -3.161163 3.964600 
1 1 1    2   18    2 o  127.995   1.5067  164.028   3.8545  171.051   5.4581  157.041   5.4441  130.731   2.0875  125.259   2.1732 5.472260 3.013379 
1 1 1    2   18    3 o   88.573   1.2183   78.480   2.1578   79.453   3.0882   77.552   3.0164   89.108   1.7328   88.037   1.7131 1.071472 2.436696 
1 1 1    2   18    4 o  145.662   1.6643  212.600   4.8456  208.500   6.9321  216.517   6.7759  144.283   2.4022  147.040   2.3041 -2.756729 3.328614 
1 1 1    2   18    5 o  150.016   1.7182  225.480   5.1518  224.849   7.4172  226.069   7.1610  149.808   2.4756  150.224   2.3834 -0.4161835 3.436455 
1 1 1    2   18    6 o  222.236   3.0670  492.409   12.980  515.148   22.251  480.680   15.981  225.833   4.9264  218.638   3.6547 7.194550 6.134080 
1 1 1    2   18    7 o  155.203   2.6390  241.918   8.1829  249.724   11.909  234.936   11.263  157.560   3.7791  152.846   3.6844 4.714157 5.277915 
1 1 1    2   18    8 o   71.450   1.8159   51.527   2.5704   53.248   3.4423   49.357   3.8645   72.830   2.3632   70.069   2.7576 2.760727 3.631731 
1 1 1    2   18    9 o   36.327   2.9509   13.408   2.1385   12.986   3.1069   13.787   2.9480   35.763   4.3438   36.891   3.9955 -1.128841 5.901861 
1 1 1    2   18   10 o   53.691   2.8663   29.207   3.0771   28.463   4.3473   29.953   4.3561   52.997   4.1015   54.384   4.0050 -1.386559 5.732527 
1 1 1    2   18   11 o   23.503   5.0744   5.5356   2.8028   2.4262   3.9101   8.8217   4.0196   18.582   7.2645   28.425   7.0870 -9.842896 10.14885 
1 1 1    2   18   12 o   25.748   5.0169   7.2671   2.7659   9.4871   3.7927   4.7452   4.0424   29.584   6.5822   21.911   7.5731 7.672361 10.03381 
1 1 1    2   18   13 o   79.789   2.2711   64.987   3.6126   68.531   5.0116   61.154   5.2122   82.128   3.0511   77.450   3.3649 4.677948 4.542171 
1 1 1    2   19    0 o  152.871   2.1863  235.618   6.2559  229.991   10.923  238.365   7.6315  151.450   3.6062  154.293   2.4731 -2.842819 4.372679 
1 1 1    2   19    1 o  132.398   1.5887  175.496   4.2066  177.505   5.9396  173.474   5.9586  133.159   2.2303  131.636   2.2633 1.522781 3.177491 
1 1 1    2   19    2 o  174.167   1.9699  304.064   6.8582  314.151   9.6714  293.861   9.7268  177.081   2.7308  171.254   2.8399 5.826828 3.939802 
1 1 1    2   19    3 o  123.372   1.4712  152.404   3.6297  154.913   5.1331  149.895   5.1332  124.389   2.0633  122.355   2.0977 2.033775 2.942372 
1 1 1    2   19    4 o  102.137   1.2971  104.426   2.6495  104.756   3.7658  104.103   3.7284  102.296   1.8406  101.977   1.8281 0.3187790 2.594182 
1 1 1    2   19    5 o  181.344   2.0091  329.945   7.2867  328.791   10.330  331.089   10.280  181.026   2.8532  181.662   2.8295 -0.6363983 4.018285 
1 1 1    2   19    6 o   99.333   1.2722   98.796   2.5251   93.194   3.5410  104.592   3.6018   96.465   1.8354  102.200   1.7621 -5.734642 2.544324 
1 1 1    2   19    7 o  113.638   2.0553  129.808   4.6699  130.610   6.6885  129.045   6.5232  113.974   2.9342  113.301   2.8787 0.6730957 4.110532 
1 1 1    2   19    8 o  122.042   2.1665  150.175   5.2826  146.036   7.5786  154.087   7.3672  120.380   3.1478  123.703   2.9778 -3.323761 4.333097 
1 1 1    2   19    9 o   23.605   5.3520   5.7907   2.8566   5.8421   4.0570   5.7403   4.0229   23.694   7.5836   23.517   7.5542 0.1764927 10.70406 
1 1 1    2   19   10 o   94.650   2.3027   90.512   4.3527   97.327   6.2310   84.017   6.0830   98.153   3.1741   91.147   3.3369 7.006508 4.605445 
1 1 1    2   19   11 o   21.054   5.2058   4.2430   2.7697   5.7095   3.8146   2.6078   4.0281   23.193   7.3465   18.915   7.3777 4.277372 10.41164 
1 1 1    2   19   12 o   86.362   2.3033   76.230   3.9401   86.562   5.5047   65.377   5.6421   92.509   2.9752   80.215   3.5169 12.29394 4.606547 
1 1 1    2   19   13 o   25.430   4.8421   7.2489   2.5847   9.1186   3.5602   5.1652   3.7585   28.792   6.3532   22.069   7.3089 6.723169 9.684114 
1 1 1    2   20    0 o  102.816   1.6393  104.892   3.1860  108.857   5.5394  102.932   3.8946  104.230   2.6573  101.402   1.9204 2.827484 3.278603 
1 1 1    2   20    1 o  181.495   2.0569  329.922   7.4624  338.676   10.774  321.850   10.346  183.803   2.9309  179.186   2.8869 4.617355 4.113873 
1 1 1    2   20    2 o   56.833   1.3367   32.381   1.5029   32.013   2.2940   32.657   1.9892   56.545   2.0285   57.121   1.7412 -0.5754318 2.673302 
1 1 1    2   20    3 o  158.476   1.8024  251.823   5.7093  247.822   8.1743  255.634   7.9777  157.239   2.5993  159.712   2.4975 -2.473404 3.604724 
1 1 1    2   20    4 o  150.714   1.7062  227.691   5.1389  227.788   7.4194  227.601   7.1245  150.738   2.4610  150.690   2.3640 0.4733276E-01 3.412490 
1 1 1    2   20    5 o   79.297   1.2296   63.289   1.9397   67.501   2.6709   58.588   2.8215   82.110   1.6264   76.484   1.8445 5.625946 2.459143 
1 1 1    2   20    6 o  136.812   2.0221  187.691   5.0135  188.808   9.3415  187.239   5.9417  136.968   3.4101  136.657   2.1739 0.3108673 4.044103 
1 1 1    2   20    7 o   54.518   2.1834   29.991   2.3770   29.132   3.4273   30.787   3.2994   53.751   3.1881   55.285   2.9840 -1.534031 4.366755 
1 1 1    2   20    8 o   37.021   2.9074   14.074   2.1254   11.849   3.0620   16.142   2.9526   34.112   4.4881   39.929   3.6973 -5.817062 5.814887 
1 1 1    2   20    9 o   79.789   2.3404   64.155   3.7249   70.818   5.3638   57.949   5.1768   83.809   3.2000   75.769   3.4161 8.039352 4.680831 
1 1 1    2   20   10 o   24.463   5.2337   6.3155   2.8633   4.3069   4.0537   8.3155   4.0450   21.318   7.5622   27.608   7.2374 -6.289562 10.46747 
1 1 1    2   20   11 o   36.346   4.0204   13.632   2.9178   12.634   4.0231   14.739   4.2380   34.930   5.7587   37.761   5.6116 -2.830387 8.040733 
1 1 1    2   20   12 o   71.078   2.3693   51.488   3.3655   52.341   4.6918   50.585   4.8301   71.714   3.2712   70.441   3.4285 1.273422 4.738694 
1 1 1    2   20   13 o   24.250   4.9274   6.7380   2.5151   6.4378   3.4792   7.0667   3.6402   23.727   6.9124   24.773   7.0239 -1.045967 9.854813 
1 1 1    2   21    0 o   59.908   1.8398   35.471   1.9093   36.991   3.8556   34.977   2.1977   60.711   3.1754   59.105   1.8592 1.605900 3.679637 
1 1 1    2   21    1 f  174.863   2.0027  306.660   7.0038  310.538   9.9619  302.869   9.8488  175.956   2.8308  173.770   2.8339 2.186630 4.005500 
1 1 1    2   21    2 o  180.077   2.0679  325.506   7.4346  323.508   10.821  327.292   10.232  179.534   3.0137  180.620   2.8324 -1.085495 4.135808 
1 1 1    2   21    3 o   47.838   1.5615   22.936   1.4936   23.042   2.0910   22.826   2.1341   47.952   2.1803   47.724   2.2359 0.2284851 3.122977 
1 1 1    2   21    4 o   34.881   1.8448   12.189   1.2857   12.964   1.8496   11.464   1.7886   35.954   2.5721   33.807   2.6453 2.146431 3.689632 
1 1 1    2   21    5 o  148.210   1.6946  220.381   5.0223  216.791   7.1225  223.930   7.0830  147.005   2.4225  149.416   2.3702 -2.410934 3.389189 
1 1 1    2   21    6 o  104.350   1.2853  109.164   2.6821  107.005   3.7843  111.343   3.8018  103.311   1.8315  105.388   1.8037 -2.077324 2.570558 
1 1 1    2   21    7 o  149.290   2.5486  225.208   7.6024  223.570   10.971  226.722   10.545  148.732   3.6881  149.848   3.5185 -1.115921 5.097247 
1 1 1    2   21    8 o  124.897   2.4994  157.825   6.2296  153.379   9.0371  161.850   8.5992  123.170   3.6686  126.624   3.3956 -3.454391 4.998811 
1 1 1    2   21    9 f   21.879   4.6254   3.7927   2.7869   9.5833   3.8820  -2.3661   4.0035   29.747   6.6879   14.012   6.3913 15.73546 9.250748 
1 1 1    2   21   10 o   55.080   2.8534   31.445   3.0652   39.013   4.3137   23.727   4.3563   62.023   3.4775   48.137   4.5249 13.88608 5.706814 
1 1 1    2   21   11 o   27.491   4.4976   7.9596   2.8367   1.7101   3.9670   14.499   4.0580   17.648   7.1677   37.333   5.4348 -19.68490 8.995174 
1 1 1    2   21   12 o   63.374   2.4564   40.969   3.1077   41.022   4.2700   40.909   4.5314   63.456   3.3646   63.292   3.5798 0.1638260 4.912754 
1 1 1    2   22    0 o  134.137   1.9543  179.585   4.9418  183.425   8.6050  177.695   6.0365  135.126   3.1840  133.148   2.2668 1.978302 3.908539 
1 1 1    2   22    1 o  125.460   1.5352  157.741   3.8513  157.767   5.5061  157.716   5.3890  125.467   2.1942  125.452   2.1478 0.1473236E-01 3.070487 
1 1 1    2   22    2 o  119.081   1.4418  142.110   3.4315  140.785   4.9314  143.354   4.7780  118.539   2.0801  119.624   1.9971 -1.085602 2.883607 
1 1 1    2   22    3 o   78.918   1.2761   62.293   2.0122   66.403   2.8957   58.454   2.7981   81.434   1.7779   76.402   1.8312 5.032402 2.552276 
1 1 1    2   22    4 o   42.375   1.5129   18.016   1.2811   18.267   1.7831   17.749   1.8419   42.683   2.0888   42.067   2.1892 0.6153183 3.025843 
1 1 1    2   22    5 o   94.177   1.2693   88.996   2.3874   90.735   3.3106   87.111   3.4461   95.144   1.7398   93.211   1.8486 1.933006 2.538520 
1 1 1    2   22    6 o  131.495   1.5098  173.498   3.9704  171.767   5.6085  175.237   5.6216  130.835   2.1433  132.154   2.1269 -1.318420 3.019533 
1 1 1    2   22    7 o   46.892   3.2129   22.389   3.0085   22.369   4.1409   22.410   4.3782   46.893   4.4153   46.890   4.6685 0.3299713E-02 6.425715 
1 1 1    2   22    8 o   27.487   5.0443   8.2132   2.8067   8.9801   3.9380   7.4214   4.0013   28.781   6.9168   26.192   7.3441 2.588943 10.08852 
1 1 1    2   22    9 o   14.859   4.3635   0.6939   1.8575   1.4964   3.8196   0.4454   2.1258   17.268   7.0265   12.451   5.1758 4.817210 8.727061 
1 1 1    2   22   10 o   90.317   2.3246   82.720   4.1787   92.316   5.9248   73.221   5.8945   95.600   3.0988   85.034   3.4660 10.56595 4.649247 
1 1 1    2   22   11 o   68.967   2.3702   48.581   3.2578   51.060   4.5044   45.862   4.7175   70.880   3.1775   67.054   3.5177 3.825699 4.740343 
1 1 1    2   22   12 o   70.831   2.3801   51.920   3.3178   60.450   4.6024   42.691   4.7871   77.127   2.9837   64.535   3.7090 12.59259 4.760125 
1 1 1    2   23    0 o  143.589   2.1050  210.113   5.0757  201.228   10.495  212.826   5.7991  141.421   3.7104  145.757   1.9893 -4.335678 4.209999 
1 1 1    2   23    1 o  129.803   1.6010  168.965   4.1492  167.844   6.0351  169.969   5.7137  129.385   2.3322  130.221   2.1938 -0.8361206 3.201899 
1 1 1    2   23    2 o   74.642   1.2572   56.315   1.8523   52.318   2.7981   59.432   2.4712   72.251   1.9364   77.034   1.6040 -4.782928 2.514440 
1 1 1    2   23    3 o   43.420   1.5808   18.922   1.3658   18.967   1.8423   18.867   2.0350   43.485   2.1183   43.356   2.3469 0.1293030 3.161507 
1 1 1    2   23    4 o   45.082   1.5841   20.438   1.4259   19.740   2.0540   21.088   1.9810   44.331   2.3167   45.833   2.1611 -1.502003 3.168219 
1 1 1    2   23    5 o   53.887   1.3444   28.917   1.4362   27.687   1.8927   30.586   2.2051   52.553   1.8008   55.221   1.9966 -2.667744 2.688734 
1 1 1    2   23    6 o   99.454   1.6322   99.138   2.9941  100.041   5.4155   98.740   3.5932   99.688   2.7162   99.221   1.8107 0.4671478 3.264441 
1 1 1    2   23    7 o   41.004   3.4741   17.106   2.8395   15.250   3.9154   19.165   4.1241   38.638   5.0667   43.369   4.7546 -4.730587 6.948261 
1 1 1    2   23    8 o  102.675   2.2911  106.462   4.7041  103.849   6.6099  109.143   6.6961  101.392   3.2596  103.957   3.2206 -2.564529 4.582263 
1 1 1    2   23    9 o   28.516   4.8967   8.9580   2.7779   10.129   3.8935   7.7436   3.9644   30.497   6.5711   26.536   7.2615 3.961185 9.793331 
1 1 1    2   23   10 o   26.845   4.9660   7.9735   2.7082   8.7674   3.7155   7.0737   3.9556   28.292   6.6677   25.399   7.3612 2.893000 9.932076 
1 1 1    2   23   11 o  139.997   2.6408  200.644   7.3733  202.527   10.087  198.484   10.805  140.829   3.5813  139.165   3.8820 1.664658 5.281641 
1 1 1    2   24    0 o   27.668   2.9811   7.9205   1.3649   7.7826   2.7636   7.9649   1.5697   27.192   5.2697   28.144   2.7887 -0.9519711 5.962113 
1 1 1    2   24    1 o   28.361   2.5369   8.4676   1.3757   6.5305   2.1189   9.8790   1.8087   25.390   4.1728   31.333   2.8862 -5.943542 5.073747 
1 1 1    2   24    2 o   34.230   2.5276   12.497   1.6168   14.224   2.0514   9.6670   2.6268   37.598   2.7281   30.861   4.2558 6.737318 5.055157 
1 1 1    2   24    3 o   25.434   2.6756   6.5604   1.3554   5.9163   1.9256   7.1929   1.9083   24.178   3.9821   26.690   3.5748 -2.511950 5.351273 
1 1 1    2   24    4 o   49.752   1.4491   25.003   1.4235   29.893   2.0280   20.254   1.9985   54.594   1.8573   44.910   2.2250 9.684204 2.898297 
1 1 1    2   24    5 o   18.918   3.1920   3.6972   1.2026   2.6951   1.6106   4.9597   1.8078   16.106   4.7066   21.730   4.3130 -5.623495 6.383908 
1 1 1    2   24    6 o   69.049   1.9233   47.969   2.3369   47.966   4.5573   47.970   2.7220   68.948   3.3049   69.150   1.9682 -0.2021713 3.846569 
1 1 1    2   24    7 o   14.820   4.0886   1.4007   1.1762   1.7060   3.7466   1.3673   1.2389   17.481   7.0202   12.158   4.1933 5.322748 8.177278 
1 1 1    2   24    8 o   96.891   2.2139   94.728   4.2848   88.891   5.9057  101.215   6.2262   93.741   3.1500  100.042   3.1118 -6.301224 4.427863 
1 1 1    2   24    9 o  115.543   2.3438  135.244   5.4111  132.599   7.4634  138.176   7.8566  114.378   3.2626  116.709   3.3659 -2.330658 4.687605 
1 1 1    2   24   10 o   87.425   2.2425   77.773   3.9135   77.969   5.3772   77.551   5.7067   87.589   3.0695   87.260   3.2699 0.3292770 4.484924 
1 1 1    2   24   11 o   50.512   2.8290   26.445   2.8477   28.038   3.9534   24.729   4.1054   52.181   3.7882   48.843   4.2027 3.338303 5.658001 
1 1 1    2   25    0 o   46.957   2.0207   20.096   1.5803   26.085   3.5416   18.608   1.7658   50.844   3.4828   43.069   2.0500 7.774727 4.041342 
1 1 1    2   25    1 o   54.020   1.5110   29.045   1.6256   32.088   2.4374   26.608   2.1817   56.546   2.1553   51.494   2.1184 5.051533 3.022029 
1 1 1    2   25    2 o   29.391   2.3597   8.6895   1.3844   8.0504   1.8955   9.4202   2.0269   28.236   3.3565   30.547   3.3176 -2.311327 4.719395 
1 1 1    2   25    3 o   69.881   1.2917   48.985   1.8048   48.975   2.5827   48.995   2.5232   69.871   1.8482   69.890   1.8051 -0.1911163E-01 2.583467 
1 1 1    2   25    4 o  120.380   1.4696  145.110   3.5341  154.543   5.1289  136.583   4.8766  124.099   2.0665  116.661   2.0901 7.438042 2.939153 
1 1 1    2   25    5 o  114.492   1.4809  131.595   3.3904  128.787   4.7929  134.409   4.7967  113.265   2.1158  115.720   2.0726 -2.454765 2.961770 
1 1 1    2   25    6 o   31.575   3.7108   11.346   1.8879   8.6756   3.7586   12.248   2.1834   28.315   6.7276   34.836   3.1338 -6.521227 7.421675 
1 1 1    2   25    7 o   37.167   2.7940   14.479   1.3196   13.516   3.8178   14.610   1.4063   36.186   5.2752   38.148   1.8432 -1.961506 5.587965 
1 1 1    2   25    8 o  115.127   2.3297  134.098   5.3622  132.964   7.6671  135.185   7.5023  114.630   3.3443  115.623   3.2443 -0.9936142 4.659355 
1 1 1    2   25    9 o   66.826   2.3986   45.264   3.2014   42.433   4.4045   48.435   4.6615   64.612   3.4084   69.041   3.3759 -4.428726 4.797287 
1 1 1    2   25   10 o   65.954   2.6076   43.999   3.4230   48.900   5.1568   40.139   4.5765   69.193   3.7264   62.716   3.6486 6.476604 5.215224 
1 1 1    2   26    0 o  108.436   1.6095  115.274   3.0467  123.989   6.1236  112.408   3.5123  110.978   2.7589  105.894   1.6584 5.083954 3.219023 
1 1 1    2   26    1 o  137.423   1.6833  189.857   4.6237  186.611   6.6209  192.947   6.4598  136.262   2.4295  138.583   2.3307 -2.321960 3.366653 
1 1 1    2   26    2 o  137.091   1.6666  188.809   4.5688  186.515   6.4945  191.057   6.4285  136.259   2.3831  137.922   2.3305 -1.662827 3.333238 
1 1 1    2   26    3 o  193.418   2.2265  376.408   8.6031  402.361   12.445  352.653   11.906  199.809   3.1142  187.027   3.1830 12.78142 4.453091 
1 1 1    2   26    4 o  117.035   1.5332  137.471   3.5861  145.203   5.1560  130.226   4.9911  120.225   2.1443  113.844   2.1921 6.380638 3.066490 
1 1 1    2   26    5 o   77.561   1.2788   60.265   1.9814   56.427   2.7531   64.390   2.8540   74.998   1.8354   80.123   1.7810 -5.124695 2.557518 
1 1 1    2   26    6 o   24.728   4.2434   7.5753   1.5462   3.8889   4.5857   8.0482   1.6424   21.224   7.9727   28.231   2.9089 -7.007074 8.486737 
1 1 1    2   26    7 o   47.212   2.3081   23.256   1.4501   21.576   3.9809   23.513   1.5571   45.999   4.3272   48.424   1.6077 -2.425774 4.616259 
1 1 1    2   26    8 o   81.840   2.2300   67.750   3.6486   65.885   5.0779   69.740   5.2462   80.679   3.1470   83.001   3.1603 -2.322174 4.459927 
1 1 1    2   26    9 o  122.203   2.3878  152.172   5.8359  152.720   8.2544  151.623   8.2519  122.427   3.3712  121.979   3.3825 0.4482117 4.775580 
1 1 1    2   27    0 o  118.313   1.8679  142.516   3.6486  137.891   7.7420  143.836   4.1369  116.854   3.3127  119.772   1.7270 -2.917618 3.735819 
1 1 1    2   27    1 o   72.936   1.5648   54.292   2.1148   51.138   3.7256   55.791   2.5688   71.282   2.6133   74.589   1.7219 -3.307724 3.129581 
1 1 1    2   27    2 o  116.005   1.4984  134.735   3.4707  144.338   5.0812  126.336   4.7520  119.867   2.1195  112.143   2.1187 7.723526 2.996886 
1 1 1    2   27    3 o  104.164   1.4901  108.784   3.1009  116.226   4.4765  101.918   4.2995  107.589   2.0804  100.739   2.1340 6.850418 2.980254 
1 1 1    2   27    4 o   82.915   1.3843   68.964   2.2885   76.663   3.2978   61.813   3.1784   87.386   1.8869   78.444   2.0259 8.942383 2.768503 
1 1 1    2   27    5 o   49.292   1.5157   24.439   1.4931   23.348   2.1097   25.534   2.1135   48.183   2.1893   50.400   2.0967 -2.216599 3.031345 
1 1 1    2   27    6 o  110.658   1.9068  123.519   3.9040  123.040   6.9960  123.736   4.7046  110.341   3.1702  110.974   2.1197 -0.6338272 3.813534 
1 1 1    2   27    7 o   31.629   2.9359   8.6108   1.3107   12.687   3.7278   8.0357   1.4001   35.016   5.3229   28.241   2.4789 6.775280 5.871780 
1 1 1    2   27    8 o   38.632   3.9293   16.601   2.7448   9.7623   3.8957   23.344   3.8680   29.608   6.7297   47.655   4.0584 -18.04671 7.858655 
1 1 1    2   27    9 o   33.179   4.0855   11.972   2.6450   10.872   3.7160   13.101   3.7657   31.258   6.1636   35.100   5.3643 -3.841944 8.170990 
1 1 1    2   28    0 o  130.593   1.8980  171.626   4.2035  172.061   8.6650  171.491   4.8070  130.452   3.3211  130.733   1.8385 -0.2809143 3.796047 
1 1 1    2   28    1 o   42.991   2.1895   18.064   1.7243   20.181   3.2296   17.220   2.0393   44.617   3.6193   41.365   2.4650 3.252014 4.378935 
1 1 1    2   28    2 o   84.866   1.3602   72.661   2.2980   78.014   3.1859   66.855   3.3178   88.160   1.8069   81.571   2.0337 6.589203 2.720405 
1 1 1    2   28    3 o   76.485   1.3378   58.766   2.0442   62.147   2.9017   55.435   2.8804   78.679   1.8440   74.292   1.9385 4.386047 2.675514 
1 1 1    2   28    4 o   21.058   3.3284   4.6144   1.3766   6.2949   2.0794   3.3031   1.8368   24.451   4.4136   17.665   4.9832 6.786242 6.656776 
1 1 1    2   28    5 o   59.671   1.3968   35.758   1.6664   37.043   2.3802   34.522   2.3339   60.724   1.9598   58.617   1.9908 2.106869 2.793585 
1 1 1    2   28    6 o   60.926   1.9788   37.045   2.0611   38.329   4.2305   36.645   2.3601   61.460   3.4417   60.392   1.9540 1.067661 3.957672 
1 1 1    2   28    7 o   23.311   3.8668   5.4161   1.2993   6.2824   3.6396   5.2895   1.3910   23.802   7.1078   22.820   3.0478 0.9820480 7.733692 
1 1 1    2   28    8 o   29.417   4.4176   9.5815   2.5880   12.941   3.6667   6.2465   3.6531   35.137   5.2178   23.698   7.1300 11.43894 8.835278 
1 1 1    2   29    0 o   41.686   1.9146   16.738   1.4101   19.248   2.8221   15.904   1.6278   43.595   3.2368   39.778   2.0462 3.816685 3.829298 
1 1 1    2   29    1 o   55.270   1.5943   31.275   1.5347   29.629   2.9982   31.859   1.7865   54.183   2.7667   56.358   1.5849 -2.175346 3.188521 
1 1 1    2   29    2 o   46.162   1.7264   21.273   1.5830   22.911   2.4134   20.036   2.0972   47.697   2.5299   44.626   2.3497 3.071270 3.452739 
1 1 1    2   29    3 o   35.485   2.1669   12.722   1.5377   12.995   2.1886   12.456   2.1609   35.863   3.0514   35.108   3.0775 0.7550049 4.333850 
1 1 1    2   29    4 o   52.225   1.4987   27.388   1.5603   30.630   2.2576   24.423   2.1588   55.189   2.0454   49.261   2.1912 5.928501 2.997486 
1 1 1    2   29    5 o   13.283   3.2866   1.2123   1.2557   2.9382   1.7023  -0.8471   1.8596   16.664   4.8290   9.9016   4.4595 6.762002 6.573167 
1 1 1    2   29    6 o   31.092   3.6102   11.576   1.4209   8.5048   3.7802   12.081   1.5333   27.570   6.8722   34.615   2.2149 -7.045361 7.220315 
1 1 1    2   29    7 o   48.102   2.1471   22.841   1.4229   24.470   3.8834   22.588   1.5292   48.787   3.9800   47.418   1.6125 1.369007 4.294245 
1 1 1    2   30    0 o   31.349   2.7782   9.3517   1.3998   11.238   3.2343   8.9170   1.5528   32.976   4.9040   29.721   2.6123 3.255592 5.556396 
1 1 1    2   30    1 o   67.745   1.5973   47.424   1.9780   43.142   3.5342   49.377   2.3868   65.358   2.7037   70.131   1.7017 -4.772758 3.194602 
1 1 1    2   30    2 o   92.569   1.7252   84.717   3.0113   91.109   5.3015   81.673   3.6589   94.994   2.7904   90.144   2.0295 4.850822 3.450387 
1 1 1    2   30    3 o   27.590   2.7021   7.1783   1.4141   9.7286   2.5420   6.0355   1.7017   30.823   4.1236   24.358   3.4931 6.464481 5.404275 
1 1 1    2   30    4 o   18.933   3.3502   3.7930   1.2937   5.2186   1.9068   2.5771   1.7610   22.100   4.4703   15.766   4.9912 6.333672 6.700460 
1 1 1    2   30    5 o   17.575   4.3309   3.1621   1.6912   0.4268   4.2540   3.6756   1.8431   16.664   7.1401   18.486   4.9035 -1.822868 8.661742 
1 1 1    2   30    6 o   14.323   3.9956   1.5371   1.5968  -0.6402   3.4490   2.1311   1.8015   13.950   6.1870   14.696   5.0578 -0.7459459 7.991266 
1 1 1    2   31    0 f  124.021   1.9377  155.722   4.0687  155.963   8.3948  155.648   4.6516  123.659   3.3943  124.383   1.8699 -0.7246170 3.875309 
1 1 1    2   31    1 o   60.117   1.7451   36.339   1.7686   36.860   3.6851   36.183   2.0160   60.228   3.0593   60.006   1.6798 0.2216301 3.490122 
1 1 1    2   31    2 o   52.558   1.7645   25.795   1.5362   31.813   3.4316   24.287   1.7179   55.960   3.0661   49.155   1.7475 6.805096 3.529098 
1 1 1    2   31    3 o   84.879   1.4162   72.911   2.3896   80.466   3.3373   64.962   3.4230   89.452   1.8654   80.305   2.1313 9.146759 2.832314 
1 1 1    2   31    4 o   46.644   1.6485   21.994   1.5323   21.333   2.2451   22.570   2.0965   45.968   2.4420   47.321   2.2152 -1.353199 3.297078 
1 1 1    2   32    0 o   86.132   1.7335   74.061   2.4817   76.394   5.2983   73.405   2.8089   86.769   3.0531   85.495   1.6427 1.273590 3.466997 
1 1 1    2   32    1 o   19.351   3.7618   3.6918   1.4644   5.5335   2.5064   2.7372   1.8045   22.512   5.5862   16.190   5.0398 6.321566 7.523645 
1 1 1    2   32    2 o   58.289   1.7066   32.499   1.7542   38.537   3.5421   30.538   2.0191   61.521   2.8788   55.058   1.8336 6.463032 3.413176 
1 1 1    3    0    0 o  118.188   2.1356  140.861   4.8441  143.065   6.0899  137.065   7.9928  119.501   2.5507  116.876   3.4258 0.000000 0.000000 
1 1 1    3    0    1 o   85.809   1.4383   73.735   2.4631   74.786   3.5700   72.780   3.4027   86.390   2.0688   85.228   1.9987 0.000000 0.000000 
1 1 1    3    0    2 o   37.863   1.4762   14.456   1.0984   14.586   1.6859   14.361   1.4479   37.986   2.2352   37.741   1.9289 0.000000 0.000000 
1 1 1    3    0    3 f  250.520   3.7052  630.575   18.544  643.963   26.278  617.294   26.172  253.182   5.1944  247.857   5.2851 0.000000 0.000000 
1 1 1    3    0    4 o   42.461   1.4794   18.234   1.2381   18.658   1.6540   17.693   1.8673   43.054   1.9292   41.869   2.2435 0.000000 0.000000 
1 1 1    3    0    5 o   21.253   2.3905   4.6892   0.9939   4.6892   0.9939   4.6892   0.9939   21.253   2.3905   21.253   2.3905 0.000000 0.000000 
1 1 1    3    0    6 o   54.949   1.3436   30.252   1.4746   30.252   1.4746   30.252   1.4746   54.949   1.3436   54.949   1.3436 0.000000 0.000000 
1 1 1    3    0    7 o  375.526   5.5784  1414.53   41.876  1414.53   41.876  1414.53   41.876  375.526   5.5784  375.526   5.5784 0.000000 0.000000 
1 1 1    3    0    8 o  179.877   2.8306  324.022   10.178  324.022   10.178  324.022   10.178  179.877   2.8306  179.877   2.8306 0.000000 0.000000 
1 1 1    3    0    9 o   87.368   1.8074   76.453   3.1552   76.453   3.1552   76.453   3.1552   87.368   1.8074   87.368   1.8074 0.000000 0.000000 
1 1 1    3    0   10 o   23.032   3.9339   5.7014   1.6687   5.7014   1.6687   5.7014   1.6687   23.032   3.9339   23.032   3.9339 0.000000 0.000000 
1 1 1    3    0   11 o  126.465   2.1278  160.232   5.3786  160.232   5.3786  160.232   5.3786  126.465   2.1278  126.465   2.1278 0.000000 0.000000 
1 1 1    3    0   12 o   68.505   1.7246   47.074   2.3595   47.074   2.3595   47.074   2.3595   68.505   1.7246   68.505   1.7246 0.000000 0.000000 
1 1 1    3    0   13 o   63.242   1.7538   40.140   2.2145   40.140   2.2145   40.140   2.2145   63.242   1.7538   63.242   1.7538 0.000000 0.000000 
1 1 1    3    0   14 o  115.066   1.9526  132.771   4.4906  132.771   4.4906  132.771   4.4906  115.066   1.9526  115.066   1.9526 0.000000 0.000000 
1 1 1    3    0   15 o   16.259   6.8457   3.8246   2.2297   3.8246   2.2297   3.8246   2.2297   16.259   6.8457   16.259   6.8457 0.000000 0.000000 
1 1 1    3    0   16 o   68.307   2.2002   46.977   2.9989   46.977   2.9989   46.977   2.9989   68.307   2.2002   68.307   2.2002 0.000000 0.000000 
1 1 1    3    1    0 o   70.639   0.9842   49.919   1.3903   50.502   1.9582   49.327   1.9742   71.055   1.3779   70.223   1.4057 0.8320236 1.968392 
1 1 1    3    1    1 o  239.273   2.5005  573.870   11.962  561.830   17.016  585.635   16.819  236.783   3.5931  241.764   3.4784 -4.980026 5.000998 
1 1 1    3    1    2 o  111.142   1.2212  123.642   2.7136  120.382   3.8471  126.870   3.8281  109.683   1.7537  112.602   1.6999 -2.919044 2.442343 
1 1 1    3    1    3 o  114.387   1.2515  130.935   2.8620  125.988   4.0238  136.000   4.0715  112.199   1.7932  116.575   1.7463 -4.375450 2.503007 
1 1 1    3    1    4 o   99.042   1.3337   96.755   2.5167  102.862   4.3276   93.635   3.0936  101.354   2.1349   96.729   1.5991 4.624725 2.667386 
1 1 1    3    1    5 o  220.956   2.3440  489.492   10.352  466.786   14.544  512.806   14.738  215.753   3.3705  226.159   3.2582 -10.40598 4.687903 
1 1 1    3    1    6 o  108.167   1.2094  117.057   2.6161  119.033   3.7096  115.103   3.6899  109.075   1.7005  107.259   1.7201 1.816231 2.418736 
1 1 1    3    1    7 o  224.510   2.4234  504.705   10.874  511.690   15.719  498.294   15.059  225.993   3.4777  223.027   3.3760 2.966003 4.846850 
1 1 1    3    1    8 o  114.763   1.3757  131.832   3.1564  133.678   4.4257  129.922   4.5030  115.582   1.9145  113.944   1.9760 1.637596 2.751334 
1 1 1    3    1    9 o  141.764   1.6414  201.319   4.6507  206.895   6.5215  195.549   6.6342  143.767   2.2681  139.762   2.3734 4.004318 3.282861 
1 1 1    3    1   10 o   60.484   1.3946   36.628   1.6865   36.535   2.4145   36.717   2.3567   60.408   1.9985   60.560   1.9458 -0.1519165 2.789248 
1 1 1    3    1   11 o   13.771   3.5152   1.5783   1.2471   1.9138   1.7820   1.2563   1.7459   14.500   5.0266   13.042   4.9153 1.458587 7.030421 
1 1 1    3    1   12 o   51.447   1.3410   26.559   1.3768   28.835   1.9619   24.350   1.9327   53.626   1.8292   49.269   1.9614 4.356880 2.682008 
1 1 1    3    1   13 o   30.438   2.1222   9.5658   1.2597   11.074   1.7025   7.7414   1.8727   33.185   2.5652   27.690   3.3815 5.495173 4.244356 
1 1 1    3    1   14 o   81.404   1.1749   66.336   1.9111   63.028   2.6417   69.968   2.7681   79.278   1.6661   83.530   1.6569 -4.252197 2.349761 
1 1 1    3    1   15 o   37.676   2.4968   14.337   1.8577   13.837   2.4234   15.049   2.8927   36.928   3.2812   38.424   3.7642 -1.496349 4.993577 
1 1 1    3    1   16 o   67.641   1.5130   46.114   2.0443   47.053   2.8394   45.104   2.9455   68.370   2.0765   66.912   2.2011 1.457901 3.026001 
1 1 1    3    2    0 o  174.996   1.8395  306.573   6.4374  304.519   9.1497  308.587   9.0588  174.414   2.6230  175.578   2.5797 -1.164063 3.678991 
1 1 1    3    2    1 o   52.921   0.9355   28.030   0.9895   29.050   1.3954   26.998   1.4035   53.891   1.2946   51.951   1.3508 1.939240 1.870983 
1 1 1    3    2    2 o  212.653   2.2431  453.368   9.5344  434.355   13.458  472.527   13.509  208.167   3.2325  217.140   3.1108 -8.973480 4.486215 
1 1 1    3    2    3 o   41.409   1.0216   16.873   0.8375   19.165   1.3025   15.258   1.0935   43.765   1.4881   39.052   1.4001 4.713055 2.043193 
1 1 1    3    2    4 o  255.545   3.2165  669.272   14.122  632.550   28.139  681.636   16.328  250.375   5.6194  260.716   3.1313 -10.34070 6.432941 
1 1 1    3    2    5 o   77.920   1.1572   60.437   1.7325   61.885   2.8994   59.633   2.1606   78.635   1.8436   77.204   1.3993 1.430298 2.314486 
1 1 1    3    2    6 o  222.593   2.3554  496.411   10.484  495.479   14.700  497.376   14.958  222.384   3.3051  222.803   3.3567 -0.4187622 4.710793 
1 1 1    3    2    7 o  136.023   1.5243  185.098   4.1454  187.335   5.9547  182.993   5.7743  136.819   2.1761  135.227   2.1351 1.592773 3.048601 
1 1 1    3    2    8 o  129.301   1.8621  168.004   4.5585  165.481   7.7995  169.313   5.6180  128.535   3.0340  130.067   2.1597 -1.532043 3.724145 
1 1 1    3    2    9 o   32.670   1.9718   10.563   1.2543   10.162   1.5870   11.231   2.0473   31.858   2.4907   33.481   3.0574 -1.622852 3.943502 
1 1 1    3    2   10 o  109.914   1.3691  120.910   3.0074  127.402   4.2952  114.666   4.2123  112.809   1.9037  107.018   1.9680 5.791199 2.738119 
1 1 1    3    2   11 o   48.670   1.4737   23.741   1.4338   24.024   2.0045   23.444   2.0518   48.969   2.0467   48.372   2.1208 0.5972824 2.947363 
1 1 1    3    2   12 o   42.671   1.4603   18.172   1.2248   17.751   1.5832   18.800   1.9332   42.071   1.8815   43.271   2.2338 -1.199268 2.920641 
1 1 1    3    2   13 o   79.982   1.2199   64.361   1.9365   66.203   2.6053   62.087   2.8948   81.279   1.6027   78.685   1.8395 2.594170 2.439779 
1 1 1    3    2   14 o   74.764   1.2165   56.615   1.7973   60.540   2.4180   51.769   2.6867   77.709   1.5558   71.819   1.8704 5.890198 2.432906 
1 1 1    3    2   15 o   21.884   3.5069   5.0672   1.4784   5.5411   2.3349   4.7501   1.9100   22.683   5.2471   21.085   4.6541 1.597897 7.013726 
1 1 1    3    2   16 o   65.861   1.5313   43.055   1.9949   39.700   2.5989   47.867   3.1124   62.804   2.0691   68.919   2.2580 -6.115326 3.062635 
1 1 1    3    3    0 o  196.461   2.1774  386.899   8.5182  390.071   11.546  383.111   12.619  197.360   2.9250  195.561   3.2263 1.799118 4.354864 
1 1 1    3    3    1 o  150.709   1.6598  227.028   4.9871  223.224   6.7627  231.563   7.3838  149.333   2.2643  152.085   2.4275 -2.752396 3.319633 
1 1 1    3    3    2 o   92.720   1.1271   86.393   2.0736   82.757   3.0965   89.349   2.7922   90.940   1.7025   94.500   1.4773 -3.560432 2.254129 
1 1 1    3    3    3 o  102.856   1.1533  105.859   2.3723  106.621   3.3761  105.116   3.3341  103.221   1.6354  102.491   1.6265 0.7305450 2.306527 
1 1 1    3    3    4 o   65.321   1.0171   41.657   1.1651   44.851   2.3273   40.589   1.3458   66.942   1.7383   63.699   1.0564 3.243290 2.034104 
1 1 1    3    3    5 o  144.546   1.8107  210.011   4.5546  207.724   9.0179  210.794   5.2772  143.961   3.1321  145.131   1.8181 -1.170456 3.621486 
1 1 1    3    3    6 o  301.875   3.1822  914.409   19.211  908.609   26.964  920.390   27.378  300.907   4.4804  302.842   4.5203 -1.935150 6.364476 
1 1 1    3    3    7 o  144.162   1.5950  207.979   4.5976  208.807   6.5853  207.192   6.4216  144.441   2.2796  143.883   2.2315 0.5573273 3.190034 
1 1 1    3    3    8 o  167.514   1.8496  280.958   6.1961  286.618   8.7852  275.355   8.7402  169.195   2.5962  165.834   2.6352 3.360657 3.699264 
1 1 1    3    3    9 o  239.567   2.6323  575.672   12.595  578.276   17.385  572.796   18.272  240.156   3.6196  238.979   3.8230 1.177017 5.264679 
1 1 1    3    3   10 o   87.636   1.2320   77.036   2.1549   81.260   3.0128   72.612   3.0833   90.104   1.6719   85.168   1.8101 4.935562 2.464101 
1 1 1    3    3   11 o  127.095   1.5050  162.248   3.8151  169.471   5.2851  154.389   5.5129  130.067   2.0317  124.123   2.2208 5.943695 3.009902 
1 1 1    3    3   12 o  123.381   1.8184   0.0000   0.0000  ?   ?   152.650   4.4870  ?   ?   123.381   1.8184      ?      ? 
1 1 1    3    3   13 o   60.770   1.2066   37.267   1.4565   40.378   2.0064   33.801   2.1177   63.480   1.5804   58.061   1.8237 5.418949 2.413218 
1 1 1    3    3   14 o   68.788   1.2751   47.281   1.7409   49.096   2.6508   45.904   2.3085   69.931   1.8953   67.645   1.7064 2.286484 2.550278 
1 1 1    3    3   15 o   68.742   1.6286   49.014   2.0624   43.830   3.6166   51.512   2.5107   65.863   2.7455   71.621   1.7527 -5.757446 3.257285 
1 1 1    3    3   16 o   74.357   1.5251   55.767   2.2209   56.098   2.8690   55.272   3.5081   74.687   1.9207   74.027   2.3694 0.6606903 3.050138 
1 1 1    3    4    0 o   70.548   0.9701   49.802   1.3682   51.395   1.9342   48.208   1.9357   71.677   1.3493   69.419   1.3943 2.258606 1.940223 
1 1 1    3    4    1 o   52.392   0.9740   27.460   1.0205   26.950   1.4379   27.977   1.4486   51.903   1.3852   52.882   1.3697 -0.9795189 1.948047 
1 1 1    3    4    2 o  135.472   1.4743  184.140   3.9840  170.039   5.6656  197.933   5.6034  130.324   2.1737  140.620   1.9924 -10.29672 2.948632 
1 1 1    3    4    3 o   89.547   1.2276   81.659   1.9051   77.432   3.7546   83.124   2.2108   87.940   2.1347   91.154   1.2127 -3.213791 2.455118 
1 1 1    3    4    4 o   84.008   1.0979   68.035   1.6391   76.260   3.2353   65.194   1.9012   87.287   1.8533   80.728   1.1775 6.558998 2.195726 
1 1 1    3    4    5 o  190.484   2.3730  370.022   7.9047  350.732   15.361  376.971   9.2190  186.932   4.1086  194.037   2.3756 -7.105072 4.745977 
1 1 1    3    4    6 o  123.966   1.3804  153.810   3.4204  160.687   4.8529  147.021   4.8217  126.722   1.9148  121.210   1.9890 5.511482 2.760861 
1 1 1    3    4    7 o   91.672   1.1957   84.041   2.1767   83.775   2.9077   84.381   3.2829   91.509   1.5888   91.834   1.7874 -0.3255081 2.391442 
1 1 1    3    4    8 o  299.869   4.0146  905.409   22.821  902.300   39.043  907.022   28.126  299.188   6.5249  300.550   4.6790 -1.362274 8.029172 
1 1 1    3    4    9 o  182.798   2.0157  334.798   7.3629  336.394   10.215  333.073   10.622  183.258   2.7871  182.337   2.9127 0.9206543 4.031389 
1 1 1    3    4   10 o  200.739   2.2187  404.769   8.8977  418.847   12.448  390.061   12.723  204.331   3.0460  197.146   3.2269 7.184937 4.437393 
1 1 1    3    4   11 o   37.431   1.6138   14.249   1.1508   14.765   1.4391   13.335   1.9166   38.397   1.8739   36.465   2.6279 1.931961 3.227654 
1 1 1    3    4   12 o  109.648   1.3659  121.283   2.9746  128.013   4.0488  113.390   4.3847  112.995   1.7916  106.301   2.0624 6.694359 2.731865 
1 1 1    3    4   13 o   56.236   1.2710   31.656   1.3933   31.485   1.7791   31.927   2.2407   56.055   1.5869   56.416   1.9858 -0.3608322 2.541996 
1 1 1    3    4   14 o   36.468   1.8906   13.016   1.3583   16.430   2.1345   10.693   1.7608   40.373   2.6435   32.564   2.7036 7.808628 3.781207 
1 1 1    3    4   15 o  121.382   1.5043  148.215   3.6508  147.984   5.2233  148.435   5.1049  121.281   2.1534  121.483   2.1011 -0.2023468 3.008582 
1 1 1    3    4   16 o   20.659   3.3545   3.1537   1.4716   0.8299   1.7454   8.8683   2.7370   12.051   4.8108   29.266   4.6761 -17.21545 6.708946 
1 1 1    3    5    0 o  112.527   1.2628  126.709   2.8418  127.888   4.0350  125.549   4.0031  113.046   1.7847  112.008   1.7870 1.038559 2.525532 
1 1 1    3    5    1 o   39.633   1.1582   15.715   0.9180   15.491   1.2880   15.946   1.3087   39.346   1.6367   39.920   1.6391 -0.5737190 2.316370 
1 1 1    3    5    2 o  145.031   1.5591  210.589   4.5222  211.887   6.4216  209.311   6.3695  145.474   2.2071  144.587   2.2027 0.8867798 3.118202 
1 1 1    3    5    3 o   47.026   1.1968   23.851   0.9583   18.804   1.8393   25.732   1.1227   43.335   2.1222   50.717   1.1068 -7.382359 2.393504 
1 1 1    3    5    4 f   92.720   1.1867   84.536   1.9586   89.309   3.8049   82.815   2.2846   94.455   2.0141   90.985   1.2555 3.470451 2.373377 
1 1 1    3    5    5 o   83.337   1.1477   67.968   1.6802   72.664   3.3419   66.380   1.9437   85.211   1.9609   81.462   1.1930 3.748520 2.295338 
1 1 1    3    5    6 o   97.995   1.1949   95.627   2.3253   92.506   3.0876   99.716   3.5346   96.159   1.6055   99.831   1.7703 -3.672272 2.389841 
1 1 1    3    5    7 o  184.186   2.0113  339.413   7.4031  332.216   10.230  347.328   10.727  182.141   2.8082  186.231   2.8801 -4.090088 4.022530 
1 1 1    3    5    8 o   81.301   1.4283   66.272   2.0682   66.418   2.4262   65.885   3.9556   81.479   1.4888   81.122   2.4380 0.3574905 2.856687 
1 1 1    3    5    9 o  176.453   2.4423  308.208   7.8961  302.386   9.3934  322.232   14.578  173.744   2.7032  179.162   4.0683 -5.417953 4.884523 
1 1 1    3    5   10 o  107.117   1.6819  117.270   3.2528  120.481   3.8751  109.610   5.9852  109.700   1.7662  104.535   2.8628 5.165169 3.363770 
1 1 1    3    5   11 o   57.368   1.6693   33.330   1.7723   33.906   2.1442   32.086   3.1488   58.187   1.8425   56.550   2.7841 1.636398 3.338553 
1 1 1    3    5   12 o   36.804   2.1232   14.548   1.2367   15.203   1.3955   12.152   2.6691   38.943   1.7917   34.664   3.8500 4.278545 4.246448 
1 1 1    3    5   13 o   17.424   3.0662   3.3110   1.0413   3.6636   1.2863   2.6403   1.7739   18.745   3.5597   16.103   4.9936 2.642326 6.132496 
1 1 1    3    5   14 o  106.414   1.3818  113.748   2.9405  114.119   4.1268  113.364   4.1908  106.595   1.9357  106.233   1.9725 0.3619995 2.763637 
1 1 1    3    5   15 o   27.720   2.9076   7.0627   1.4806   11.951   2.6139   4.7532   1.7967   34.264   3.8142   21.177   4.3896 13.08768 5.815267 
1 1 1    3    5   16 o   42.721   2.0855   17.218   1.6193   15.566   1.8882   21.810   3.1483   39.241   2.4059   46.200   3.4072 -6.959045 4.170987 
1 1 1    3    6    0 o   84.308   1.0436   71.118   1.7595   71.191   2.4725   71.043   2.5043   84.352   1.4656   84.264   1.4860 0.8786774E-01 2.087135 
1 1 1    3    6    1 o   52.802   1.0582   28.040   1.1107   29.583   1.5173   26.259   1.6304   54.377   1.3952   51.228   1.5913 3.149208 2.116332 
1 1 1    3    6    2 o   55.558   1.2089   30.781   1.0619   31.071   2.4174   30.712   1.1820   55.706   2.1698   55.410   1.0666 0.2960968 2.417802 
1 1 1    3    6    3 o  111.720   1.4308  124.486   2.8027  125.939   5.5170  123.981   3.2538  112.127   2.4601  111.313   1.4616 0.8138657 2.861555 
1 1 1    3    6    4 o   91.955   1.2359   84.206   1.9846   85.472   3.9343   83.774   2.2985   92.400   2.1289   91.511   1.2559 0.8889618 2.471750 
1 1 1    3    6    5 o   35.211   1.5027   12.151   0.8749   12.867   1.8967   11.958   0.9860   35.848   2.6455   34.574   1.4259 1.274792 3.005302 
1 1 1    3    6    6 o   40.298   2.0648   17.270   1.5643   11.737   2.3738   21.518   2.0798   34.227   3.4677   46.369   2.2426 -12.14143 4.129654 
1 1 1    3    6    7 o  211.329   2.8403  444.244   11.119  438.392   13.360  457.434   20.058  209.192   3.1933  213.467   4.6981 -4.274323 5.680607 
1 1 1    3    6    8 o   61.014   1.5247   37.337   1.6549   37.426   1.9401   37.099   3.1706   61.161   1.5861   60.867   2.6046 0.2945862 3.049499 
1 1 1    3    6    9 o  175.907   2.2391  309.638   6.7007  309.099   7.6695  311.376   13.773  175.704   2.1825  176.110   3.9104 -0.4064789 4.478263 
1 1 1    3    6   10 o   58.499   1.7984   35.053   1.4082   35.317   1.5115   33.315   3.8750   59.409   1.2721   57.588   3.3644 1.820663 3.596896 
1 1 1    3    6   11 o   85.015   1.4651   74.256   1.9914   75.522   2.2360   69.403   4.3786   86.867   1.2870   83.164   2.6325 3.703636 2.930274 
1 1 1    3    6   12 o   84.571   1.5715   73.728   2.0078   74.795   2.2158   68.827   4.7471   86.432   1.2818   82.710   2.8697 3.721886 3.143008 
1 1 1    3    6   13 o   71.616   1.5621   52.533   2.0687   54.356   2.5135   48.707   3.6422   73.638   1.7067   69.594   2.6167 4.044304 3.124113 
1 1 1    3    6   14 o   18.177   3.4094   3.5127   1.2600   3.4025   1.7705   3.6258   1.7935   17.900   4.8326   18.454   4.8107 -0.5542450 6.818853 
1 1 1    3    6   15 o   74.699   1.2740   55.672   1.8970   51.451   2.5605   60.807   2.8243   71.583   1.7884   77.815   1.8147 -6.231918 2.547907 
1 1 1    3    6   16 o   14.691   3.9636   1.0889   1.4347   0.3431   1.6334   3.6076   3.0018   10.790   4.5145   18.592   6.5162 -7.801624 7.927266 
1 1 1    3    7    0 o  135.911   1.4703  184.928   3.9966  184.644   5.6617  185.209   5.6424  135.807   2.0844  136.016   2.0742 -0.2083588 2.940590 
1 1 1    3    7    1 o  137.237   1.5033  188.597   4.1256  185.172   5.8441  192.000   5.8248  135.993   2.1487  138.481   2.1031 -2.488144 3.006643 
1 1 1    3    7    2 o  116.543   1.4512  134.050   2.9849  140.107   5.8625  131.930   3.4681  118.262   2.4786  114.823   1.5102 3.439163 2.902453 
1 1 1    3    7    3 o  102.912   1.4272  104.898   2.8080  109.798   4.7758  102.310   3.4714  104.714   2.2804  101.110   1.7167 3.604355 2.854323 
1 1 1    3    7    4 o   74.395   1.0979   54.204   1.4585   57.978   2.8274   52.836   1.7024   76.114   1.8574   72.677   1.1712 3.436569 2.195819 
1 1 1    3    7    5 f   92.973   1.3391   87.787   2.2214   83.616   4.1895   89.419   2.6200   91.400   2.2919   94.546   1.3855 -3.145653 2.678134 
1 1 1    3    7    6 o   72.500   1.2451   52.568   1.7222   52.654   2.9122   52.523   2.1357   72.540   2.0073   72.460   1.4737 0.7998657E-01 2.490194 
1 1 1    3    7    7 o   50.132   1.5729   24.579   1.1274   24.339   1.2202   25.982   2.9466   49.328   1.2368   50.936   2.8925 -1.608116 3.145797 
1 1 1    3    7    8 o   49.640   1.7973   22.178   1.1310   21.515   1.1931   28.050   3.5515   46.377   1.2863   52.903   3.3566 -6.525650 3.594648 
1 1 1    3    7    9 o   87.608   1.3682   73.501   1.9638   71.174   2.1979   82.710   4.3732   84.345   1.3029   90.871   2.4063 -6.526192 2.736399 
1 1 1    3    7   10 o   88.085   1.4562   76.860   2.0183   76.329   2.2408   79.143   4.6456   87.336   1.2829   88.834   2.6147 -1.497887 2.912498 
1 1 1    3    7   11 o   69.311   1.4369   47.363   1.4882   46.967   1.6281   49.373   3.6694   68.503   1.1883   70.118   2.6165 -1.615196 2.873744 
1 1 1    3    7   12 f  105.353   1.6442  111.365   2.7391  111.290   3.0510  111.674   6.2185  105.404   1.4473  105.302   2.9527 0.1023636 3.288315 
1 1 1    3    7   13 o   53.677   1.6665   30.565   1.4269   31.735   1.6109   26.303   3.0748   56.281   1.4312   51.074   3.0101 5.206539 3.332987 
1 1 1    3    7   14 o   60.267   1.5320   35.510   1.6510   34.322   1.9259   38.803   3.2064   58.490   1.6464   62.044   2.5840 -3.553547 3.063939 
1 1 1    3    7   15 o   33.646   2.3505   11.790   1.5157   10.422   2.4427   12.647   1.9329   31.930   3.8250   35.363   2.7330 -3.432692 4.701063 
1 1 1    3    7   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8    0 o   13.830   2.7586   1.6928   0.9077   0.2650   1.2304   3.3978   1.3445   9.6108   3.9621   18.049   3.8394 -8.438650 5.517170 
1 1 1    3    8    1 o  115.380   1.5214  134.703   3.0252  130.538   6.0459  136.094   3.4940  114.138   2.6485  116.622   1.4980 -2.483757 3.042815 
1 1 1    3    8    2 o   60.557   1.1110   35.291   1.1984   39.788   2.3599   33.729   1.3911   63.048   1.8715   58.065   1.1979 4.983086 2.222063 
1 1 1    3    8    3 o   88.961   1.3392   80.461   2.2785   74.768   3.7550   83.778   2.8666   86.419   2.1725   91.503   1.5664 -5.084190 2.678353 
1 1 1    3    8    4 o  196.063   2.3671  382.048   8.3157  392.374   15.874  378.143   9.7625  197.783   4.0130  194.343   2.5117 3.439972 4.734192 
1 1 1    3    8    5 o   77.293   1.3173   59.124   1.9754   62.416   3.2504   57.196   2.4875   78.975   2.0579   75.610   1.6450 3.365051 2.634522 
1 1 1    3    8    6 o  130.263   1.4817  169.904   3.8545  181.582   5.4757  158.432   5.4269  134.706   2.0324  125.821   2.1566 8.885094 2.963407 
1 1 1    3    8    7 o  125.242   1.7967  154.770   4.1691  151.161   4.9977  163.028   7.5600  122.902   2.0332  127.582   2.9628 -4.680473 3.593324 
1 1 1    3    8    8 o  203.762   2.7016  409.904   10.385  397.522   12.638  435.651   18.224  199.186   3.1725  208.337   4.3737 -9.151764 5.403103 
1 1 1    3    8    9 o  116.219   2.0346  135.400   4.7280  139.331   6.7087  131.521   6.6642  117.898   2.8451  114.540   2.9091 3.357803 4.069115 
1 1 1    3    8   10 o  150.532   2.0993  227.353   5.8510  227.107   7.0483  227.899   10.493  150.514   2.3414  150.550   3.4850 -0.3630066E-01 4.198519 
1 1 1    3    8   11 o   36.758   3.1532   13.391   2.2878   15.612   3.6099   11.900   2.9575   39.234   4.6004   34.283   4.3134 4.951710 6.306299 
1 1 1    3    8   12 o   62.469   2.0818   39.263   2.5765   38.807   3.4086   39.872   3.9353   62.079   2.7454   62.860   3.1302 -0.7805710 4.163559 
1 1 1    3    8   13 o   73.551   1.8835   54.521   2.7620   60.179   3.9439   49.076   3.8692   77.319   2.5504   69.782   2.7723 7.537354 3.766992 
1 1 1    3    8   14 o   46.559   3.1693   0.0000   0.0000  ?   ?    21.938   2.9512  ?   ?    46.559   3.1693      ?      ? 
1 1 1    3    8   15 o   87.260   2.6334   0.0000   0.0000  ?   ?    77.052   4.5958  ?   ?    87.260   2.6334      ?      ? 
1 1 1    3    9    0 o   57.151   1.2284   33.069   1.3570   31.151   2.1901   34.264   1.7288   55.783   1.9630   58.518   1.4772 -2.734158 2.456720 
1 1 1    3    9    1 o  164.183   2.0605  274.615   5.8748  261.156   11.549  279.314   6.8236  161.331   3.5793  167.035   2.0426 -5.703842 4.121068 
1 1 1    3    9    2 o  175.572   2.1216  306.998   6.5345  313.002   12.875  304.915   7.5839  176.628   3.6446  174.516   2.1728 2.111969 4.243178 
1 1 1    3    9    3 o   36.542   1.5761   14.029   1.0915   10.801   1.7199   16.207   1.4124   32.840   2.6186   40.244   1.7548 -7.404461 3.152209 
1 1 1    3    9    4 o   84.137   1.3362   73.394   2.0263   64.805   3.6807   77.129   2.4272   80.465   2.2872   87.809   1.3821 -7.343704 2.672319 
1 1 1    3    9    5 o  203.436   2.2383  414.267   9.1033  398.471   12.716  430.873   13.038  199.458   3.1877  207.414   3.1430 -7.955688 4.476566 
1 1 1    3    9    6 o  122.397   1.4354  149.968   3.5123  154.527   4.9590  145.380   4.9752  124.265   1.9953  120.528   2.0639 3.736954 2.870744 
1 1 1    3    9    7 f   95.639   1.6530   90.636   2.7793   89.636   3.2259   93.518   5.4747   94.649   1.7041   96.628   2.8329 -1.979256 3.305931 
1 1 1    3    9    8 o  336.323   5.1807  1144.15   34.846  1130.59   49.250  1157.74   49.309  334.308   7.3659  338.339   7.2870 -4.030884 10.36130 
1 1 1    3    9    9 o  130.570   2.1987  170.902   5.7396  175.540   8.2493  166.550   7.9909  132.285   3.1180  128.855   3.1007 3.429459 4.397317 
1 1 1    3    9   10 o  112.996   2.0312  128.139   4.5868  135.026   6.5352  121.454   6.4392  115.996   2.8170  109.996   2.9270 5.999634 4.062376 
1 1 1    3    9   11 o  113.108   2.1147  128.694   4.7746  127.218   6.5373  130.382   6.9901  112.434   2.9072  113.781   3.0717 -1.347244 4.229317 
1 1 1    3    9   12 o  107.712   2.1456  116.997   4.6217  119.440   6.5533  114.579   6.5190  108.838   3.0105  106.587   3.0581 2.251755 4.291284 
1 1 1    3    9   13 o   94.886   2.0445   91.945   3.8281  102.911   5.2349   79.340   5.6123  101.122   2.5884   88.650   3.1654 12.47197 4.088988 
1 1 1    3    9   14 o   50.338   2.3815   25.768   2.3590   26.386   3.0943   24.911   3.6452   51.120   3.0265   49.557   3.6778 1.563339 4.762987 
1 1 1    3    9   15 o   16.596   6.5213   0.0000   0.0000  ?   ?    1.9849   3.1607  ?   ?    16.596   6.5213      ?      ? 
1 1 1    3   10    0 o   64.073   1.1270   41.082   1.2884   41.075   2.4606   41.084   1.5123   64.061   1.9205   64.086   1.1799 -0.2545166E-01 2.253995 
1 1 1    3   10    1 o   62.210   1.1064   39.112   1.2526   37.786   2.2950   39.674   1.4948   61.445   1.8675   62.976   1.1868 -1.531864 2.212733 
1 1 1    3   10    2 o  139.790   1.8013  195.484   4.5624  196.188   8.5031  195.199   5.4065  139.924   3.0385  139.656   1.9356 0.2682800 3.602654 
1 1 1    3   10    3 o  104.643   1.3759  108.349   2.6386  112.626   4.8642  106.565   3.1409  106.076   2.2928  103.209   1.5216 2.867188 2.751756 
1 1 1    3   10    4 o  107.129   1.4661  116.406   2.7915  111.451   5.3049  118.303   3.2827  105.513   2.5139  108.746   1.5093 -3.233086 2.932170 
1 1 1    3   10    5 f  144.808   1.6235  209.899   4.7010  211.474   6.5959  208.272   6.7019  145.362   2.2688  144.254   2.3230 1.107712 3.247078 
1 1 1    3   10    6 o  304.841   4.0690  922.024   23.231  899.640   28.113  970.218   41.251  299.374   4.6953  310.308   6.6468 -10.93423 8.137939 
1 1 1    3   10    7 o   92.076   1.8651   84.911   3.4341   86.152   4.8462   83.660   4.8670   92.753   2.6124   91.399   2.6625 1.354019 3.730102 
1 1 1    3   10    8 o  186.476   2.9841  349.320   11.129  349.950   15.741  348.691   15.737  186.645   4.2169  186.307   4.2234 0.3373260 5.968166 
1 1 1    3   10    9 o   49.048   2.2391   24.140   2.1932   25.998   3.1394   22.369   3.0651   50.896   3.0842   47.200   3.2469 3.695862 4.478224 
1 1 1    3   10   10 o  112.773   2.0005  127.602   4.5110  131.184   6.4011  124.068   6.3581  114.349   2.7990  111.197   2.8590 3.152115 4.000968 
1 1 1    3   10   11 f   51.638   2.4899   27.266   2.5104   25.285   3.9231   28.641   3.2668   49.966   3.9257   53.310   3.0639 -3.343910 4.979855 
1 1 1    3   10   12 o   61.095   2.0029   37.571   2.4471   38.308   3.4741   36.844   3.4476   61.692   2.8157   60.497   2.8494 1.195019 4.005858 
1 1 1    3   10   13 o   89.031   2.0756   81.155   3.6386   92.550   4.9916   68.236   5.3150   95.881   2.6030   82.180   3.2338 13.70129 4.151250 
1 1 1    3   10   14 o   72.689   2.1405   53.408   3.1109   51.542   4.3708   55.324   4.4286   71.394   3.0611   73.984   2.9929 -2.590714 4.281092 
1 1 1    3   10   15 o   29.667   3.5344   8.2952   1.9186   12.143   3.6297   6.8033   2.2602   34.060   5.3283   25.274   4.6452 8.786293 7.068863 
1 1 1    3   11    0 o  206.992   2.4966  427.674   9.0292  433.628   17.875  425.634   10.462  207.820   4.3006  206.165   2.5373 1.655106 4.993276 
1 1 1    3   11    1 o   80.209   1.2253   64.542   1.7039   64.037   3.3956   64.712   1.9699   79.987   2.1226   80.432   1.2246 -0.4447098 2.450504 
1 1 1    3   11    2 o  154.583   1.9512  241.220   5.3847  234.967   10.205  243.633   6.3390  153.136   3.3320  156.031   2.0313 -2.894379 3.902356 
1 1 1    3   11    3 o   75.657   1.2854   57.580   1.7294   56.600   3.3060   57.949   2.0292   75.201   2.1981   76.113   1.3330 -0.9113922 2.570732 
1 1 1    3   11    4 o   73.054   1.3589   53.499   1.9314   52.960   3.1079   53.839   2.4652   72.748   2.1361   73.359   1.6802 -0.6106873 2.717736 
1 1 1    3   11    5 o   40.341   1.4351   16.289   1.1577   16.597   1.6338   15.979   1.6406   40.724   2.0059   39.958   2.0529 0.7660255 2.870214 
1 1 1    3   11    6 o  170.031   2.3029  282.586   7.3259  270.466   8.8203  309.547   13.155  164.349   2.6834  175.712   3.7433 -11.36305 4.605716 
1 1 1    3   11    7 o  161.050   2.6227  260.022   8.4472  263.601   12.035  256.547   11.859  162.142   3.7112  159.959   3.7070 2.183609 5.245458 
1 1 1    3   11    8 o   60.019   2.0087   36.109   2.4108   36.273   3.3851   35.940   3.4343   60.159   2.8135   59.879   2.8677 0.2800751 4.017404 
1 1 1    3   11    9 o   40.943   2.5940   16.856   2.1239   17.209   3.0226   16.512   2.9851   41.367   3.6534   40.519   3.6835 0.8483086 5.188022 
1 1 1    3   11   10 o   96.211   1.8700   92.930   3.5981   92.086   5.1065   93.761   5.0705   95.774   2.6659   96.648   2.6232 -0.8733597 3.740075 
1 1 1    3   11   11 o   93.249   1.9272   87.486   3.5876   80.924   5.0469   94.189   5.1010   89.696   2.8133   96.803   2.6347 -7.106964 3.854424 
1 1 1    3   11   12 o   81.504   1.9146   66.761   3.1142   73.014   4.4758   60.893   4.3359   85.215   2.6262   77.794   2.7867 7.420334 3.829199 
1 1 1    3   11   13 o   60.877   2.0707   37.713   2.4803   46.021   3.5406   29.706   3.4757   67.571   2.6199   54.182   3.2074 13.38863 4.141454 
1 1 1    3   11   14 o   26.828   4.0902   7.0005   1.9920   10.185   3.7147   5.7149   2.3600   30.608   6.2840   23.048   5.2374 7.560375 8.180436 
1 1 1    3   11   15 o   41.414   2.6431   16.199   2.0498   21.386   3.7857   14.048   2.4381   45.650   4.1465   37.177   3.2790 8.472794 5.286277 
1 1 1    3   12    0 o   92.291   1.3496   85.866   2.1150   84.024   4.3308   86.443   2.4237   91.620   2.3634   92.961   1.3036 -1.341125 2.699127 
1 1 1    3   12    1 f   66.978   1.2457   44.310   1.5549   46.457   2.7864   43.340   1.8737   68.135   2.0448   65.821   1.4233 2.313301 2.491372 
1 1 1    3   12    2 o   51.619   1.3133   26.388   1.3257   27.932   2.1355   25.420   1.6910   52.831   2.0211   50.406   1.6774 2.425629 2.626515 
1 1 1    3   12    3 o  225.721   2.7789  507.344   10.944  517.704   21.748  503.832   12.664  227.122   4.7877  224.321   2.8227 2.800293 5.557829 
1 1 1    3   12    4 f  159.124   1.7803  253.495   5.6649  258.483   8.0159  248.518   8.0067  160.689   2.4942  157.558   2.5409 3.131104 3.560507 
1 1 1    3   12    5 o   71.725   1.0915   51.425   1.5650   49.279   2.1820   53.699   2.2458   70.185   1.5545   73.265   1.5327 -3.080002 2.182987 
1 1 1    3   12    6 o   74.110   1.5301   51.049   1.9574   62.881   4.1223   47.605   2.2241   79.242   2.6011   68.978   1.6122 10.26470 3.060222 
1 1 1    3   12    7 o   80.184   1.8589   64.389   2.9804   62.581   4.1941   66.233   4.2361   79.046   2.6530   81.322   2.6045 -2.275864 3.717790 
1 1 1    3   12    8 o   89.760   1.8727   80.862   3.3559   75.665   4.7613   85.992   4.7308   86.883   2.7401   92.637   2.5534 -5.753838 3.745385 
1 1 1    3   12    9 f  104.173   1.9669  108.879   4.0974  110.782   5.8494  107.045   5.7414  105.066   2.7837  103.279   2.7795 1.786926 3.933802 
1 1 1    3   12   10 f   90.054   1.9622   81.893   3.5098   77.783   5.1995   85.333   4.7573   87.937   2.9564   92.170   2.5807 -4.233368 3.924302 
1 1 1    3   12   11 o   73.268   1.8254   53.997   2.6748   54.225   3.7800   53.769   3.7857   73.424   2.5741   73.111   2.5890 0.3123169 3.650834 
1 1 1    3   12   12 o   86.732   1.9235   75.697   3.3354   78.367   4.7758   73.154   4.6603   88.228   2.7065   85.237   2.7337 2.990639 3.846911 
1 1 1    3   12   13 o   25.112   4.3523   6.8142   2.0201   6.6446   3.7959   6.8812   2.3860   24.734   7.2249   25.490   4.8548 -0.7559910 8.704504 
1 1 1    3   12   14 o   55.465   2.4066   29.904   2.6129   38.868   4.2361   24.399   3.3196   61.888   3.4224   49.042   3.3844 12.84587 4.813209 
1 1 1    3   12   15 f   54.847   2.5592   33.537   2.5601   20.901   3.9626   42.590   3.3540   44.861   4.4166   64.833   2.5867 -19.97275 5.118310 
1 1 1    3   13    0 o  167.297   2.1306  284.135   6.2859  272.203   12.093  288.552   7.3580  164.794   3.6692  169.799   2.1667 -5.005035 4.261185 
1 1 1    3   13    1 o   39.400   1.5692   15.816   1.2096   13.920   1.8466   17.241   1.6010   37.290   2.4760   41.509   1.9285 -4.218632 3.138364 
1 1 1    3   13    2 o   85.168   1.2645   73.736   1.9990   69.403   3.5121   75.812   2.4313   83.280   2.1086   87.057   1.3964 -3.776604 2.529035 
1 1 1    3   13    3 o  178.907   2.1892  314.296   6.9714  334.390   13.565  307.083   8.1267  182.654   3.7133  175.160   2.3198 7.494751 4.378353 
1 1 1    3   13    4 o  195.143   2.1337  381.453   8.3244  383.062   11.623  379.759   11.927  195.570   2.9717  194.716   3.0628 0.8542023 4.267490 
1 1 1    3   13    5 o  107.120   1.3301  114.731   2.8480  112.171   3.9479  117.509   4.1125  105.876   1.8644  108.365   1.8975 -2.488731 2.660183 
1 1 1    3   13    6 o  349.653   5.5205  1236.85   38.603  1254.45   54.880  1219.61   54.311  352.123   7.7927  347.183   7.8217 4.940125 11.04109 
1 1 1    3   13    7 o  109.977   2.0044  121.253   4.4071  119.830   6.2990  122.618   6.1683  109.341   2.8805  110.613   2.7882 -1.272629 4.008898 
1 1 1    3   13    8 o   17.494   4.4338   2.2878   2.0957   0.3223   2.9656   4.2485   2.9620   14.444   6.0649   20.544   6.4692 -6.100721 8.867606 
1 1 1    3   13    9 o   68.632   1.9163   47.253   2.6298   48.500   3.7223   46.010   3.7158   69.539   2.6764   67.725   2.7433 1.813690 3.832623 
1 1 1    3   13   10 o   39.241   2.6702   15.581   2.0917   16.839   2.9825   14.363   2.9343   40.815   3.6537   37.667   3.8950 3.147305 5.340436 
1 1 1    3   13   11 o   60.796   1.9421   37.221   2.3612   36.622   3.3458   37.815   3.3326   60.305   2.7741   61.288   2.7188 -0.9829063 3.884257 
1 1 1    3   13   12 o   56.344   2.1802   32.126   2.4447   35.953   3.4706   28.358   3.4443   59.711   2.9061   52.976   3.2509 6.735863 4.360454 
1 1 1    3   13   13 o   46.354   2.5834   19.480   2.2524   29.703   4.1343   15.164   2.6860   54.039   3.8252   38.669   3.4731 15.37020 5.166711 
1 1 1    3   13   14 o   78.486   2.2914   59.647   3.4813   75.221   5.9022   51.337   4.3111   85.875   3.4365   71.098   3.0318 14.77636 4.582738 
1 1 1    3   14    0 o  159.676   2.0256  257.076   5.6757  251.544   11.065  259.051   6.6118  158.453   3.4916  160.898   2.0546 -2.445526 4.051281 
1 1 1    3   14    1 o   35.268   1.8992   11.864   1.2951   14.788   2.2022   10.318   1.6012   38.430   2.8652   32.106   2.4936 6.324249 3.798330 
1 1 1    3   14    2 f  148.040   1.9271  217.150   5.0353  224.314   9.8610  214.623   5.8563  149.631   3.2951  146.450   1.9994 3.181473 3.854283 
1 1 1    3   14    3 o  145.567   2.0181  211.955   5.5725  212.959   9.5448  211.436   6.8637  145.796   3.2733  145.338   2.3613 0.4577789 4.036147 
1 1 1    3   14    4 o  255.712   2.7828  655.701   14.228  656.746   20.359  654.703   19.893  255.904   3.9779  255.521   3.8927 0.3829041 5.565650 
1 1 1    3   14    5 o  100.824   1.6584  100.763   3.0409   99.384   3.6021  104.183   5.6730   99.659   1.8072  101.990   2.7812 -2.331390 3.316763 
1 1 1    3   14    6 o  186.439   2.5059  341.257   8.7833  369.907   15.588  327.928   10.632  191.968   4.0600  180.909   2.9385 11.05887 5.011782 
1 1 1    3   14    7 o  179.139   2.8768  322.813   10.296  314.101   14.770  331.050   14.361  176.761   4.1779  181.517   3.9559 -4.755905 5.753607 
1 1 1    3   14    8 o   70.165   1.9295   49.394   2.7072   48.315   3.8205   50.481   3.8366   69.393   2.7528   70.936   2.7043 -1.542389 3.858916 
1 1 1    3   14    9 o  167.422   2.6751  282.536   8.9541  293.488   12.762  271.916   12.567  170.633   3.7395  164.211   3.8263 6.421402 5.350242 
1 1 1    3   14   10 o  113.594   2.0458  129.840   4.6478  129.210   6.5508  130.478   6.5955  113.317   2.8905  113.870   2.8960 -0.5536194 4.091695 
1 1 1    3   14   11 o   50.238   2.4009   25.439   2.3809   25.671   3.6825   25.272   3.1208   50.399   3.6534   50.077   3.1160 0.3213806 4.801741 
1 1 1    3   14   12 o   30.428   4.0166   10.576   2.0866   7.9443   3.9335   11.607   2.4614   27.011   7.1630   33.845   3.6363 -6.834263 8.033101 
1 1 1    3   14   13 o   42.465   2.8407   17.544   2.2501   20.620   4.1158   16.232   2.6872   44.890   4.5844   40.040   3.3557 4.849556 5.681309 
1 1 1    3   14   14 o   34.830   3.2782   11.992   2.1312   14.216   3.8948   11.041   2.5462   36.845   5.2853   32.814   3.8797 4.030857 6.556423 
1 1 1    3   15    0 o   21.760   3.2164   3.5445   1.3323   8.9744   2.6385   1.6864   1.5435   29.906   4.4113   13.613   4.6820 16.29289 6.432785 
1 1 1    3   15    1 o   61.049   1.2707   37.845   1.4535   35.679   2.5096   38.938   1.7831   59.709   2.1015   62.389   1.4290 -2.680046 2.541322 
1 1 1    3   15    2 o  189.205   2.4007  355.348   7.9365  365.585   15.768  351.874   9.1847  190.924   4.1295  187.487   2.4494 3.436935 4.801308 
1 1 1    3   15    3 o  108.343   1.6171  117.831   3.3457  116.357   5.6257  118.638   4.1616  107.802   2.6093  108.885   1.9110 -1.082520 3.234246 
1 1 1    3   15    4 o  218.735   2.4225  479.590   10.598  481.908   15.048  477.308   14.928  219.258   3.4315  218.211   3.4205 1.047195 4.845073 
1 1 1    3   15    5 o  109.378   1.3583  119.690   2.9677  111.613   4.1525  128.122   4.2428  105.606   1.9660  113.151   1.8748 -7.544884 2.716677 
1 1 1    3   15    6 f   48.470   1.9719   24.846   1.5122   21.432   3.2989   25.755   1.7015   46.211   3.5694   50.729   1.6770 -4.518005 3.943733 
1 1 1    3   15    7 o   73.834   1.9184   54.734   2.8279   50.981   3.9992   58.488   3.9993   71.292   2.8048   76.376   2.6182 -5.083855 3.836871 
1 1 1    3   15    8 o   15.999   4.4478   1.4995   2.0940   1.8980   2.9756   1.1086   2.9472   16.588   6.3683   15.411   6.2109 1.176525 8.895506 
1 1 1    3   15    9 o   38.514   2.8812   15.228   2.1576   19.508   3.0758   11.083   3.0274   43.980   3.4968   33.049   4.5801 10.93070 5.762437 
1 1 1    3   15   10 o   26.471   3.9067   7.3976   2.0389   5.8755   2.8933   8.8991   2.8737   23.420   6.1124   29.522   4.8672 -6.101202 7.813482 
1 1 1    3   15   11 o  103.087   2.1611  106.637   4.4450  114.872   6.5647   99.665   6.0403  106.740   3.0751   99.434   3.0373 7.306290 4.322213 
1 1 1    3   15   12 o   56.113   2.1940   30.906   2.3758   35.336   4.0198   28.528   2.9452   59.049   3.4038   53.176   2.7693 5.873127 4.388036 
1 1 1    3   15   13 o   17.549   4.6714   2.6798   2.1733  -1.0451   4.7610   3.6603   2.4427   16.384   7.2676   18.714   5.8713 -2.330734 9.342897 
1 1 1    3   15   14 o   65.406   2.1608   41.234   2.7307   51.981   4.6554   35.597   3.3716   71.517   3.2548   59.295   2.8431 12.22143 4.321651 
1 1 1    3   16    0 o  138.318   1.8802  187.133   4.4303  200.036   9.2264  183.266   5.0507  141.302   3.2648  135.335   1.8660 5.967926 3.760419 
1 1 1    3   16    1 o  103.396   1.5670  107.773   2.8120  105.444   5.5748  108.567   3.2566  102.618   2.7163  104.173   1.5631 -1.554634 3.133911 
1 1 1    3   16    2 o  238.715   3.0592  572.658   12.598  570.414   25.306  573.398   14.526  238.185   5.3122  239.244   3.0357 -1.059082 6.118379 
1 1 1    3   16    3 o  113.942   1.6503  130.249   3.6189  128.948   5.9827  131.000   4.5447  113.475   2.6361  114.409   1.9862 -0.9343185 3.300604 
1 1 1    3   16    4 o  149.067   1.7025  222.424   5.0739  223.907   7.2825  221.025   7.0733  149.548   2.4348  148.586   2.3802 0.9616852 3.404960 
1 1 1    3   16    5 o   65.867   1.2553   43.104   1.6474   39.712   2.2158   47.297   2.4634   62.992   1.7588   68.743   1.7917 -5.751587 2.510697 
1 1 1    3   16    6 o  132.853   1.5233  176.671   4.0453  168.677   5.6555  185.046   5.7887  129.775   2.1790  135.931   2.1293 -6.155838 3.046605 
1 1 1    3   16    7 o   81.937   1.9172   67.364   3.1413   66.869   4.4711   67.846   4.4145   81.637   2.7384   82.236   2.6840 -0.5991440 3.834432 
1 1 1    3   16    8 o   66.127   1.9594   43.902   2.5904   45.571   3.6835   42.270   3.6435   67.374   2.7336   64.881   2.8078 2.493103 3.918746 
1 1 1    3   16    9 o  107.343   1.9924  116.068   4.2718  122.826   6.0400  109.305   6.0424  110.493   2.7332  104.194   2.8996 6.298492 3.984736 
1 1 1    3   16   10 o   76.482   1.8621   58.889   2.8433   63.261   4.0400   54.598   4.0023   79.311   2.5470   73.652   2.7171 5.658852 3.724163 
1 1 1    3   16   11 o   90.508   2.2224   82.763   4.0201   84.236   5.6163   81.215   5.7570   91.353   3.0740   89.663   3.2103 1.690483 4.444708 
1 1 1    3   16   12 o   44.665   3.1089   20.511   2.7632   21.763   3.8050   19.113   4.0192   46.177   4.1200   43.154   4.6568 3.023266 6.217736 
1 1 1    3   16   13 o   23.202   4.5478   5.9619   2.0768   5.2059   3.8899   6.2633   2.4562   22.284   7.4355   24.119   5.2386 -1.834700 9.095568 
1 1 1    3   16   14 o   52.293   2.3551   25.597   2.3357   36.158   4.2041   20.881   2.8092   59.349   3.5418   45.237   3.1049 14.11208 4.710125 
1 1 1    3   17    0 o   28.413   2.7383   6.6871   1.3761   12.571   2.7628   4.7458   1.5869   35.401   3.9022   21.424   3.8428 13.97629 5.476693 
1 1 1    3   17    1 o  204.667   2.6602  414.075   9.2953  431.727   19.176  408.654   10.627  207.325   4.6246  202.008   2.6304 5.316986 5.320362 
1 1 1    3   17    2 o  110.755   1.6487  121.134   3.1226  126.012   6.4253  119.626   3.5730  112.165   2.8642  109.345   1.6338 2.819664 3.297423 
1 1 1    3   17    3 o  211.331   8.1177  458.811   34.279  437.593   48.537  479.927   48.419  206.316   11.763  216.346   11.190 -10.02977 16.23531 
1 1 1    3   17    4 o   64.825   1.3006   42.071   1.6854   41.709   2.4152   42.414   2.3531   64.553   1.8707   65.098   1.8073 -0.5452805 2.601173 
1 1 1    3   17    5 o  151.654   1.7040  230.393   5.1682  228.702   7.2991  232.092   7.3190  151.095   2.4154  152.212   2.4042 -1.116928 3.407970 
1 1 1    3   17    6 o   86.334   1.2014   74.417   2.0716   69.916   2.8466   79.485   3.0204   83.566   1.7032   89.101   1.6949 -5.535614 2.402843 
1 1 1    3   17    7 o   98.400   1.9651   97.162   3.8661   95.657   5.5048   98.628   5.4310   97.643   2.8188   99.157   2.7386 -1.513878 3.930111 
1 1 1    3   17    8 o  123.750   2.1597  154.134   5.3451  154.768   7.5518  153.498   7.5665  124.007   3.0449  123.492   3.0636 0.5146713 4.319344 
1 1 1    3   17    9 o   64.720   1.9497   42.138   2.5208   44.956   3.6006   39.430   3.5302   66.851   2.6930   62.589   2.8201 4.261250 3.899426 
1 1 1    3   17   10 o   39.935   3.6157   16.492   2.8477   18.243   3.8695   14.422   4.2061   42.361   4.5673   37.510   5.6066 4.851013 7.231462 
1 1 1    3   17   11 o   18.571   5.1221   2.4427   2.7342   2.2528   3.6812   2.6763   4.0836   18.009   7.0469   19.133   7.4354 -1.124313 10.24426 
1 1 1    3   17   12 o   55.404   2.7412   31.165   3.0336   30.564   4.1711   31.841   4.4201   54.854   3.8020   55.953   3.9498 -1.099113 5.482382 
1 1 1    3   17   13 o   28.703   4.0883   8.2158   2.1165   11.221   3.9332   6.9908   2.5110   31.933   6.3842   25.474   5.1088 6.459646 8.176635 
1 1 1    3   18    0 o  110.021   1.6823  122.532   3.1723  118.556   6.3892  123.832   3.6546  108.791   2.9364  111.251   1.6425 -2.459023 3.364588 
1 1 1    3   18    1 o   58.406   1.5880   33.852   1.6317   34.771   3.2074   33.531   1.8952   58.922   2.7217   57.891   1.6369 1.031860 3.176005 
1 1 1    3   18    2 o  136.704   1.7983  182.893   4.3354  196.216   8.5769  178.321   5.0245  139.926   3.0648  133.483   1.8821 6.443604 3.596560 
1 1 1    3   18    3 o   75.092   1.4948   56.804   2.2040   54.561   3.4261   58.387   2.8788   73.811   2.3209   76.374   1.8846 -2.563591 2.989688 
1 1 1    3   18    4 o  135.488   1.5705  183.842   4.2557  184.078   6.0368  183.609   6.0003  135.574   2.2264  135.402   2.2157 0.1716156 3.141066 
1 1 1    3   18    5 o   78.847   1.2088   62.096   1.9025   60.064   2.5948   64.458   2.7978   77.458   1.6750   80.237   1.7434 -2.778984 2.417686 
1 1 1    3   18    6 o  183.722   2.5302  334.484   8.6771  325.877   10.465  353.415   15.521  180.177   2.9042  187.267   4.1440 -7.090210 5.060372 
1 1 1    3   18    7 o   37.319   2.9410   14.113   2.1878   12.901   3.1110   15.299   3.0774   35.711   4.3558   38.928   3.9527 -3.216770 5.881917 
1 1 1    3   18    8 o   57.697   2.0963   33.512   2.4186   34.046   3.4595   33.002   3.3827   58.145   2.9749   57.248   2.9544 0.8960648 4.192695 
1 1 1    3   18    9 o  116.914   2.0931  137.813   4.8918  142.749   6.9170  132.874   6.9192  119.026   2.9056  114.803   3.0135 4.223351 4.186173 
1 1 1    3   18   10 f   23.999   5.0900   5.8125   2.7654   3.2102   3.7525   8.9054   4.0910   19.435   7.2296   28.562   7.1670 -9.126982 10.18000 
1 1 1    3   18   11 o   81.716   2.2526   67.598   3.6793   68.704   5.1434   66.438   5.2654   82.421   3.1202   81.011   3.2498 1.409538 4.505200 
1 1 1    3   18   12 o   34.595   4.2761   13.621   2.7409   18.919   3.7553   7.5818   4.0095   42.971   4.3696   26.220   7.3516 16.75186 8.552150 
1 1 1    3   18   13 o   48.814   2.8505   22.630   2.4548   28.388   5.0021   20.804   2.8174   52.358   4.7768   45.271   3.1117 7.086563 5.700947 
1 1 1    3   19    0 o   94.024   1.6881   89.540   2.5767   86.832   5.6047   90.266   2.9015   93.070   3.0110   94.978   1.5274 -1.908035 3.376262 
1 1 1    3   19    1 o  118.984   1.7050  141.467   3.5134  142.470   7.0381  141.135   4.0547  119.216   2.9518  118.752   1.7072 0.4637604 3.409967 
1 1 1    3   19    2 o  235.672   3.1962  569.853   12.541  538.510   26.142  579.222   14.293  230.983   5.6588  240.361   2.9733 -9.378128 6.392379 
1 1 1    3   19    3 o   98.597   1.6339   96.585   3.0717   99.993   5.2418   94.803   3.7907   99.886   2.6239   97.307   1.9478 2.578575 3.267828 
1 1 1    3   19    4 o  182.651   2.0278  334.736   7.4071  330.657   10.484  338.800   10.466  181.536   2.8877  183.766   2.8476 -2.230148 4.055584 
1 1 1    3   19    5 o   80.079   1.2001   64.135   1.9208   62.018   2.6600   66.442   2.7766   78.700   1.6900   81.457   1.7043 -2.757217 2.400145 
1 1 1    3   19    6 o  122.606   1.4651  150.635   3.5910  144.919   5.0508  156.477   5.1066  120.250   2.1001  124.961   2.0433 -4.710678 2.930120 
1 1 1    3   19    7 o   78.336   1.9027   61.707   2.9808   62.456   4.2474   60.980   4.1843   78.803   2.6949   77.868   2.6868 0.9352264 3.805461 
1 1 1    3   19    8 o   87.411   1.8982   76.901   3.3179   76.179   4.7213   77.605   4.6638   86.999   2.7134   87.822   2.6552 -0.8228760 3.796414 
1 1 1    3   19    9 o   80.480   2.2873   65.506   3.6694   68.580   5.0678   62.119   5.3199   82.504   3.0712   78.457   3.3903 4.046745 4.574575 
1 1 1    3   19   10 o   36.478   4.3319   15.679   2.8464   23.337   3.8746   6.7022   4.1953   47.923   4.0425   25.032   7.6628 22.89129 8.663740 
1 1 1    3   19   11 o   81.860   2.3062   68.014   3.7624   72.159   5.2212   63.537   5.4262   84.511   3.0891   79.209   3.4253 5.302612 4.612460 
1 1 1    3   19   12 o   79.887   2.2653   64.865   3.6103   64.507   4.9298   65.279   5.3021   79.694   3.0930   80.080   3.3105 -0.3859787 4.530519 
1 1 1    3   19   13 o   16.896   4.5517   2.2396   2.2605   0.0969   3.4199   3.9021   3.0124   14.588   6.3289   19.203   6.5434 -4.615014 9.103333 
1 1 1    3   20    0 o   97.511   1.7296   97.105   2.7541   92.081   5.9078   98.499   3.1131   95.814   3.0829   99.208   1.5690 -3.393745 3.459211 
1 1 1    3   20    1 o  122.440   1.8214  151.117   3.7203  148.675   7.8215  151.830   4.2294  121.722   3.2129  123.159   1.7170 -1.436829 3.642894 
1 1 1    3   20    2 o   65.940   1.4787   44.215   1.7875   41.882   3.2166   45.257   2.1500   64.640   2.4881   67.241   1.5988 -2.600266 2.957440 
1 1 1    3   20    3 o   82.624   1.5372   68.905   2.4468   66.497   4.0083   70.335   3.0891   81.443   2.4608   83.806   1.8430 -2.363541 3.074461 
1 1 1    3   20    4 o   65.983   1.2564   43.820   1.6484   46.274   2.2552   41.005   2.4156   67.982   1.6586   63.983   1.8877 3.998833 2.512841 
1 1 1    3   20    5 o   82.062   1.5870   66.105   2.3709   70.868   4.4522   64.219   2.8011   84.045   2.6487   80.080   1.7490 3.965782 3.174015 
1 1 1    3   20    6 o   63.255   1.1819   39.552   1.4800   36.551   1.9337   43.794   2.2995   60.403   1.6007   66.106   1.7393 -5.703419 2.363744 
1 1 1    3   20    7 o   29.460   3.7852   9.5047   2.1068   5.0963   3.0014   13.786   2.9580   22.010   6.4230   36.910   4.0071 -14.89991 7.570462 
1 1 1    3   20    8 o   78.239   2.3034   61.801   3.6015   62.954   5.0259   60.583   5.1636   79.006   3.1807   77.472   3.3326 1.534286 4.606805 
1 1 1    3   20    9 o   48.100   3.0725   23.776   2.9299   25.952   4.0227   21.317   4.2758   50.537   3.9799   45.663   4.6819 4.874214 6.144937 
1 1 1    3   20   10 o   83.543   2.2559   70.632   3.7653   70.917   5.2113   70.320   5.4462   83.743   3.1115   83.343   3.2673 0.4002151 4.511866 
1 1 1    3   20   11 o   39.146   3.5365   15.981   2.7447   17.532   3.7819   14.254   3.9895   41.275   4.5814   37.017   5.3887 4.257732 7.073036 
1 1 1    3   20   12 o   26.349   4.9547   7.7824   2.6540   7.9203   3.6539   7.6283   3.8615   26.628   6.8287   26.071   7.1809 0.5563469 9.909388 
1 1 1    3   21    0 o  116.462   1.8010  135.838   3.4416  136.295   7.4392  135.713   3.8820  116.496   3.1929  116.428   1.6671 0.6824493E-01 3.601933 
1 1 1    3   21    1 f   67.640   1.6592   46.055   1.8857   45.502   3.9283   46.220   2.1496   67.331   2.9171   67.949   1.5818 -0.6174774 3.318363 
1 1 1    3   21    2 o  104.175   1.5161  107.338   2.8260  111.919   5.4269  105.633   3.3102  105.632   2.5687  102.717   1.6113 2.915634 3.032291 
1 1 1    3   21    3 o  136.466   1.9535  185.102   5.0102  191.881   8.8080  181.859   6.0917  138.223   3.1862  134.709   2.2611 3.514160 3.906935 
1 1 1    3   21    4 o   72.354   1.2483   52.414   1.8059   51.665   2.5160   53.210   2.5935   71.822   1.7516   72.886   1.7792 -1.064476 2.496677 
1 1 1    3   21    5 o  137.077   1.9984  187.964   5.1349  186.144   6.2401  191.781   9.0370  136.185   2.2910  137.969   3.2750 -1.783813 3.996822 
1 1 1    3   21    6 o  164.610   1.8654  272.522   6.1379  264.591   8.7289  280.279   8.6324  162.223   2.6904  166.997   2.5846 -4.774719 3.730739 
1 1 1    3   21    7 o   40.804   3.6818   17.566   2.9064   21.423   3.9839   13.177   4.2494   45.888   4.3410   35.721   5.9480 10.16634 7.363587 
1 1 1    3   21    8 o   63.900   2.4985   41.249   3.1862   40.948   4.3573   41.596   4.6709   63.670   3.4217   64.130   3.6418 -0.4595222 4.997066 
1 1 1    3   21    9 o   23.028   5.1244   5.5158   2.7535   7.5401   3.7669   3.1930   4.0350   26.312   7.0241   19.743   7.4633 6.569054 10.24883 
1 1 1    3   21   10 o   83.121   2.2744   69.778   3.7777   67.949   5.2103   71.805   5.4851   81.985   3.1776   84.257   3.2550 -2.271713 4.548860 
1 1 1    3   21   11 o   23.937   4.8992   6.2389   2.6792   9.1569   3.6845   2.9646   3.9029   28.835   6.5382   19.039   7.2980 9.796375 9.798457 
1 1 1    3   21   12 o   17.120   4.8021   1.5873   2.5888   3.6676   3.5707  -0.7179   3.7587   19.575   7.0820   14.665   6.4873 4.910107 9.604166 
1 1 1    3   22    0 o  108.362   1.6435  117.099   3.0813  118.870   6.1934  116.517   3.5521  108.843   2.8451  107.882   1.6463 0.9611282 3.287097 
1 1 1    3   22    1 o   99.149   1.6160   98.464   2.6870   98.618   5.6323   98.419   3.0573   99.141   2.8406   99.157   1.5416 -0.1647949E-01 3.231953 
1 1 1    3   22    2 o   40.679   2.1215   16.596   1.5190   16.661   2.9652   16.573   1.7686   40.692   3.6434   40.666   2.1746 0.2658463E-01 4.243066 
1 1 1    3   22    3 o   56.514   1.6647   31.896   1.8253   32.680   2.9830   31.427   2.3078   57.043   2.6147   55.985   2.0611 1.058407 3.329363 
1 1 1    3   22    4 o  124.487   1.4878  155.483   3.7042  154.958   5.2475  156.005   5.2295  124.276   2.1112  124.698   2.0969 -0.4221115 2.975596 
1 1 1    3   22    5 o   40.448   1.5570   16.413   1.2564   16.325   1.7152   16.516   1.8457   40.336   2.1261   40.561   2.2752 -0.2251091 3.114000 
1 1 1    3   22    6 o  103.544   1.2932  107.571   2.6774  110.267   3.7831  104.865   3.7898  104.848   1.8041  102.239   1.8534 2.609421 2.586478 
1 1 1    3   22    7 o   52.158   2.8722   27.505   2.9931   26.101   4.1270   29.064   4.3472   50.756   4.0655   53.561   4.0582 -2.804661 5.744359 
1 1 1    3   22    8 o   36.971   4.0310   14.197   2.8496   10.705   3.8693   18.335   4.2124   31.614   6.3432   42.329   4.9759 -10.71488 8.061962 
1 1 1    3   22    9 o  102.107   2.2796  105.803   4.6393  109.170   6.3683  101.995   6.7723  103.902   3.0645  100.311   3.3756 3.591087 4.559206 
1 1 1    3   22   10 o   36.154   3.8522   13.526   2.7737   11.928   3.7861   15.377   4.0752   33.823   5.5969   38.485   5.2944 -4.662769 7.704317 
1 1 1    3   22   11 o   31.660   4.3452   11.025   2.7710   3.9972   3.7731   19.254   4.0830   20.246   7.2844   43.075   4.7394 -22.82843 8.690446 
1 1 1    3   23    0 o   69.668   1.5044   47.515   1.8971   51.415   3.6046   46.021   2.2311   71.556   2.5187   67.779   1.6458 3.776871 3.008749 
1 1 1    3   23    1 o  183.316   2.4523  336.326   7.5455  343.230   15.852  334.304   8.5797  184.129   4.3047  182.503   2.3506 1.625824 4.904635 
1 1 1    3   23    2 f   84.053   1.4212   70.934   2.1440   70.672   4.0502   71.036   2.5272   83.891   2.4140   84.215   1.5004 -0.3234863 2.842301 
1 1 1    3   23    3 o  109.523   1.7190  121.167   3.5463  118.667   6.1193  122.431   4.3516  108.575   2.8180  110.470   1.9696 -1.894562 3.438064 
1 1 1    3   23    4 o   26.879   2.6197   7.4272   1.3172   4.9682   1.7951   10.296   1.9388   21.780   4.2734   31.977   3.0315 -10.19741 5.239430 
1 1 1    3   23    5 o   51.763   1.3168   26.866   1.3625   26.455   1.8909   27.311   1.9651   51.353   1.8411   52.174   1.8832 -0.8210907 2.633636 
1 1 1    3   23    6 o  130.456   1.6140  170.847   4.2101  165.455   5.9080  176.410   6.0011  128.361   2.3013  132.551   2.2637 -4.190475 3.228071 
1 1 1    3   23    7 o   52.470   2.1470   26.354   1.8753   30.421   4.1021   25.280   2.1085   54.773   3.7447   50.168   2.1014 4.604263 4.294031 
1 1 1    3   23    8 o   31.714   4.2775   10.829   2.8096   2.5780   3.8144   20.615   4.1539   18.579   7.1932   44.849   4.6310 -26.26983 8.554999 
1 1 1    3   23    9 o   90.382   2.2426   82.441   4.0499   77.971   5.6009   87.339   5.8630   87.813   3.1891   92.950   3.1538 -5.136971 4.485217 
1 1 1    3   23   10 o   94.287   2.2266   90.357   4.1988   89.749   5.9339   90.966   5.9420   93.965   3.1575   94.609   3.1403 -0.6434021 4.453260 
1 1 1    3   23   11 o   44.833   3.1743   20.825   2.8399   21.817   3.9573   19.772   4.0779   45.996   4.3019   43.670   4.6690 2.325935 6.348676 
1 1 1    3   24    0 o   83.124   1.5301   70.320   2.2470   67.297   4.3079   71.449   2.6336   81.805   2.6330   84.444   1.5594 -2.639580 3.060158 
1 1 1    3   24    1 o   61.558   20.839   61.049   72.649   62.464  102.741   59.635  102.742   61.711   29.527   61.404   29.415 0.3069725 41.67804 
1 1 1    3   24    2 o  100.390   1.4756   99.382   2.6487  104.965   5.1064   97.327   3.0980  102.216   2.4978   98.564   1.5716 3.651993 2.951110 
1 1 1    3   24    3 o   64.344   1.5059   41.529   1.7157   41.651   3.3175   41.484   2.0046   64.350   2.5777   64.339   1.5579 0.1065063E-01 3.011888 
1 1 1    3   24    4 o   45.825   1.5323   21.072   1.4035   20.667   1.9450   21.513   2.0274   45.368   2.1436   46.282   2.1902 -0.9144592 3.064637 
1 1 1    3   24    5 o   48.063   1.5337   23.359   1.4629   25.221   2.0043   21.237   2.1399   50.141   1.9987   45.985   2.3268 4.155823 3.067350 
1 1 1    3   24    6 o   74.514   1.4482   55.985   2.1484   61.281   3.0114   50.495   3.0660   78.135   1.9271   70.892   2.1624 7.243027 2.896491 
1 1 1    3   24    7 o   52.934   2.7950   28.516   2.9568   28.331   4.0983   28.717   4.2702   52.771   3.8831   53.097   4.0212 -0.3255844 5.589974 
1 1 1    3   24    8 o   31.832   4.5377   11.507   2.8261   16.280   3.8588   5.9840   4.1506   39.837   4.8432   23.827   7.6751 16.01043 9.075439 
1 1 1    3   24    9 o   18.170   4.9634   2.2175   2.6645   3.9844   3.6921   0.2969   3.8493   20.374   7.2181   15.965   6.8148 4.409317 9.926890 
1 1 1    3   24   10 o   86.330   2.2809   75.916   3.9261   82.859   5.5630   69.026   5.5418   90.333   3.0792   82.327   3.3657 8.006073 4.561728 
1 1 1    3   25    0 o   27.495   3.6167   9.1169   1.4784   5.9960   3.3429   9.8758   1.6484   23.664   6.7378   31.325   2.6311 -7.661259 7.233332 
1 1 1    3   25    1 o   99.605   1.5031   98.604   2.6559  101.864   5.1576   97.428   3.0982  100.618   2.5629   98.592   1.5712 2.026657 3.006240 
1 1 1    3   25    2 o   74.647   1.4226   56.202   1.9121   55.285   3.5816   56.568   2.2613   74.160   2.4148   75.135   1.5048 -0.9758148 2.845287 
1 1 1    3   25    3 o   61.990   1.4855   38.183   1.6067   39.348   3.1996   37.791   1.8579   62.563   2.5571   61.418   1.5126 1.145897 2.970954 
1 1 1    3   25    4 o  200.442   3.3326   0.0000   0.0000  ?   ?   405.532   13.360  ?   ?   200.442   3.3326      ?      ? 
1 1 1    3   25    5 o   16.806   3.1367   2.3690   1.3601  -0.7790   1.8839   5.7966   1.9658   10.113   4.5239   23.500   4.3463 -13.38669 6.273406 
1 1 1    3   25    6 f   96.982   1.4748   94.615   2.8577   90.819   4.0718   98.300   4.0117   95.050   2.1419   98.914   2.0279 -3.864075 2.949608 
1 1 1    3   25    7 o   86.321   1.8767   73.607   2.9128   78.632   5.5756   71.722   3.4160   88.156   3.1623   84.485   2.0217 3.670975 3.753330 
1 1 1    3   25    8 o   65.438   2.4184   43.414   3.1612   40.540   4.3819   46.533   4.5650   63.169   3.4684   67.707   3.3712 -4.537899 4.836808 
1 1 1    3   25    9 o   58.634   2.5808   35.258   3.0137   38.831   4.2555   31.662   4.2684   61.692   3.4490   55.575   3.8402 6.116905 5.161660 
1 1 1    3   25   10 f   26.112   4.7729   7.9133   2.5506   9.5533   3.5630   6.1895   3.6528   29.032   6.3126   23.192   7.1606 5.839779 9.545869 
1 1 1    3   26    0 f   45.199   1.8248   19.670   1.4860   22.545   2.8804   18.627   1.7346   47.308   3.0443   43.090   2.0128 4.217831 3.649538 
1 1 1    3   26    1 o  154.714   2.2059  239.975   5.7182  243.524   12.027  238.938   6.4998  155.125   3.8766  154.303   2.1062 0.8217621 4.411781 
1 1 1    3   26    2 o   84.509   1.5950   71.870   2.3935   71.420   4.5962   72.037   2.8037   84.242   2.7280   84.775   1.6536 -0.5329285 3.190020 
1 1 1    3   26    3 o   48.985   1.7881   24.322   1.6630   23.596   2.8159   24.711   2.0607   48.368   2.9109   49.602   2.0773 -1.233505 3.576115 
1 1 1    3   26    4 o   57.431   1.6790   33.675   1.8916   29.945   2.8732   36.529   2.5130   54.545   2.6338   60.316   2.0832 -5.771481 3.358043 
1 1 1    3   26    5 o   45.726   1.9525   21.190   1.7433   21.554   2.2465   20.638   2.7641   46.269   2.4277   45.184   3.0587 1.084862 3.905029 
1 1 1    3   26    6 o   81.915   1.4294   67.331   2.3377   68.891   3.4248   65.970   3.1987   82.793   2.0683   81.037   1.9736 1.756401 2.858845 
1 1 1    3   26    7 o   24.170   3.8832   6.7763   1.3034   5.0489   3.7547   7.0130   1.3898   21.985   7.3051   26.356   2.6367 -4.370909 7.766413 
1 1 1    3   26    8 o   20.747   5.0531   4.2357   2.6468   6.2437   3.7375   2.2157   3.7487   23.721   7.2269   17.774   7.0646 5.947540 10.10625 
1 1 1    3   26    9 o   27.554   4.5559   8.2560   2.6364   12.175   3.7795   4.5415   3.6795   34.074   5.5462   21.035   7.2294 13.03842 9.111780 
1 1 1    3   27    0 o   24.486   3.3657   7.4036   1.4028   3.9350   2.6537   8.7490   1.6526   19.508   6.1194   29.464   2.8045 -9.956448 6.731437 
1 1 1    3   27    1 o   71.576   1.6660   53.564   1.9864   47.761   4.0737   55.375   2.2753   68.821   2.9596   74.331   1.5305 -5.509590 3.331926 
1 1 1    3   27    2 o   74.079   1.5558   54.220   2.0317   57.063   4.0019   53.233   2.3582   75.287   2.6578   72.870   1.6181 2.416924 3.111603 
1 1 1    3   27    3 o   67.562   1.4371   46.425   1.8545   43.891   3.0790   47.868   2.3231   66.048   2.3309   69.076   1.6815 -3.028145 2.874103 
1 1 1    3   27    4 o   84.870   1.7440   70.727   2.7011   76.984   5.0655   68.241   3.1930   87.312   2.9008   82.427   1.9369 4.884331 3.487981 
1 1 1    3   27    5 o   56.093   1.6440   31.500   1.8341   30.324   2.4488   33.002   2.7681   54.920   2.2294   57.266   2.4169 -2.346405 3.288092 
1 1 1    3   27    6 o   41.051   2.1324   17.084   1.7477   16.593   2.5252   17.536   2.4212   40.466   3.1201   41.636   2.9076 -1.169319 4.264878 
1 1 1    3   27    7 f   49.850   2.1336   23.827   1.5323   27.340   4.0306   23.233   1.6567   51.622   3.9040   48.079   1.7229 3.542526 4.267270 
1 1 1    3   27    8 o   57.159   2.5646   33.394   2.9253   31.310   4.1742   35.406   4.1008   55.357   3.7703   58.961   3.4776 -3.603935 5.129182 
1 1 1    3   28    0 o  109.421   1.7672  120.210   3.2619  121.324   6.7867  119.875   3.7197  109.539   3.0978  109.304   1.7015 0.2349854 3.534387 
1 1 1    3   28    1 o   50.240   1.7831   27.079   1.6084   21.424   2.8384   29.754   1.9520   46.034   3.0830   54.446   1.7926 -8.412407 3.566263 
1 1 1    3   28    2 o  104.848   1.5975  107.782   3.0784  117.746   5.7074  103.695   3.6557  108.062   2.6408  101.634   1.7985 6.427788 3.195048 
1 1 1    3   28    3 o   86.155   1.5741   76.077   2.4172   71.480   4.5456   77.890   2.8541   84.190   2.6996   88.121   1.6194 -3.930969 3.148115 
1 1 1    3   28    4 o   42.735   2.0216   16.461   1.5422   22.991   3.1423   14.389   1.7701   47.655   3.2969   37.815   2.3405 9.840408 4.043211 
1 1 1    3   28    5 o   43.498   2.9284   0.0000   0.0000  ?   ?    19.123   2.5476  ?   ?    43.498   2.9284      ?      ? 
1 1 1    3   28    6 o   68.398   1.3544   46.474   1.8309   43.402   2.3822   50.908   2.8619   65.694   1.8131   71.101   2.0125 -5.407173 2.708826 
1 1 1    3   28    7 o   46.308   2.2604   20.660   1.5018   23.447   3.9596   20.192   1.6231   47.795   4.1424   44.822   1.8106 2.972546 4.520772 
1 1 1    3   29    0 o   81.674   1.5102   67.138   2.1437   66.799   4.2561   67.253   2.4814   81.439   2.6131   81.909   1.5147 -0.4706879 3.020350 
1 1 1    3   29    1 o   52.008   1.9279   26.565   1.8838   29.294   3.3581   25.312   2.2755   53.843   3.1184   50.172   2.2677 3.671200 3.855772 
1 1 1    3   29    2 o   18.345   3.9404   2.9244   1.4811   5.3461   2.7992   1.9828   1.7455   22.234   6.1094   14.456   4.9782 7.778396 7.880861 
1 1 1    3   29    3 o   49.634   2.0407   24.731   1.6945   25.226   3.5741   24.587   1.9245   49.806   3.5880   49.462   1.9454 0.3440475 4.081449 
1 1 1    3   29    4 o   60.804   1.7333   36.885   1.8186   38.079   3.6808   36.500   2.0917   61.320   3.0013   60.287   1.7348 1.032948 3.466617 
1 1 1    3   29    5 o   39.300   2.2225   15.601   1.7309   14.970   2.2793   16.459   2.6604   38.404   2.9676   40.197   3.3093 -1.792347 4.444954 
1 1 1    3   29    6 o   22.885   3.1841   5.2044   1.4103   3.7177   1.7990   7.5752   2.2718   18.608   4.8028   27.163   4.1817 -8.555658 6.368148 
1 1 1    3   30    0 o   65.588   1.7414   43.158   2.0105   43.748   3.9311   42.948   2.3397   65.773   2.9883   65.403   1.7887 0.3700104 3.482752 
1 1 1    3   30    1 o   77.471   1.5159   60.611   2.1565   59.817   3.9086   60.959   2.5857   77.009   2.5377   77.932   1.6590 -0.9234543 3.031870 
1 1 1    3   30    2 o   85.030   1.5505   71.954   2.5002   75.716   4.3297   70.071   3.0624   86.578   2.5004   83.482   1.8342 3.096802 3.101026 
1 1 1    3   30    3 o   19.864   3.7133   4.5892   1.5336   2.5378   2.6491   5.6232   1.8808   16.705   6.0944   23.022   4.2441 -6.316778 7.426614 
1 1 1    3   30    4 o   15.501   3.9285   2.1951   1.4011   1.9158   2.8817   2.2815   1.6033   16.074   6.2462   14.927   4.7663 1.146442 7.857021 
1 1 1    3   30    5 o   58.162   1.6399   34.859   1.8653   29.576   2.8067   39.037   2.4962   54.064   2.5957   62.260   2.0047 -8.195435 3.279736 
1 1 1    3   31    0 o   35.623   2.3133   12.152   1.5944   16.232   2.7059   9.9822   1.9733   39.909   3.3901   31.337   3.1485 8.571571 4.626619 
1 1 1    3   31    1 o   48.588   2.0314   23.924   1.7632   23.932   3.3543   23.921   2.0727   48.448   3.4618   48.729   2.1268 -0.2812843 4.062884 
1 1 1    3   31    2 o   58.461   2.0105   34.057   1.9338   35.576   4.1975   33.648   2.1788   59.073   3.5528   57.849   1.8832 1.223938 4.021039 
1 1 1    3   31    3 o  112.930   1.9814  130.290   3.7680  127.186   7.7831  131.240   4.3063  111.641   3.4858  114.219   1.8851 -2.578003 3.962839 
1 1 1    3   31    4 o   15.641   6.7429   0.0000   0.0000  ?   ?    1.0426   3.8357  ?   ?    15.641   6.7429      ?      ? 
1 1 1    3   32    0 o   20.778   4.0441   4.8786   1.5530   4.6581   3.3148   4.9406   1.7578   20.264   6.8639   21.292   4.2784 -1.028017 8.088129 
1 1 1    3   32    1 o   47.582   3.9849   0.0000   0.0000  ?   ?    24.140   3.7922  ?   ?    47.582   3.9849      ?      ? 
1 1 1    4    0    0 o  280.951   4.1526  793.823   23.308  783.357   33.056  804.172   32.870  279.092   5.9281  282.810   5.8168 0.000000 0.000000 
1 1 1    4    0    1 o  184.895   2.7583  342.982   10.190  344.117   14.409  341.848   14.412  185.202   3.8938  184.588   3.9077 0.000000 0.000000 
1 1 1    4    0    2 o   89.941   1.5733   81.227   2.8196   78.953   4.0966   83.274   3.8868   88.732   2.3119   91.150   2.1347 0.000000 0.000000 
1 1 1    4    0    3 o  102.455   1.7133  105.252   3.5051  102.113   4.9566  108.392   4.9573  100.920   2.4589  103.989   2.3863 0.000000 0.000000 
1 1 1    4    0    4 o  154.457   2.3607  239.240   7.2817  230.225   10.261  248.386   10.336  151.515   3.3898  157.399   3.2864 0.000000 0.000000 
1 1 1    4    0    5 f  141.138   2.2046  199.581   6.2127  190.392   8.7002  209.143   8.8745  137.815   3.1602  144.461   3.0747 0.000000 0.000000 
1 1 1    4    0    6 o  102.495   1.6908  105.161   3.4638  105.161   3.4638  105.161   3.4638  102.495   1.6908  102.495   1.6908 0.000000 0.000000 
1 1 1    4    0    7 o   10.775   6.0647   1.5799   1.9608   1.5799   1.9608   1.5799   1.9608   10.775   6.0647   10.775   6.0647 0.000000 0.000000 
1 1 1    4    0    8 o   66.561   1.7632   44.411   2.3436   44.411   2.3436   44.411   2.3436   66.561   1.7632   66.561   1.7632 0.000000 0.000000 
1 1 1    4    0    9 o   23.548   4.3062   6.0472   1.8365   6.0472   1.8365   6.0472   1.8365   23.548   4.3062   23.548   4.3062 0.000000 0.000000 
1 1 1    4    0   10 o  167.676   2.6979  281.801   9.0424  281.801   9.0424  281.801   9.0424  167.676   2.6979  167.676   2.6979 0.000000 0.000000 
1 1 1    4    0   11 o   61.631   1.7524   38.111   2.1562   38.111   2.1562   38.111   2.1562   61.631   1.7524   61.631   1.7524 0.000000 0.000000 
1 1 1    4    0   12 o   22.535   4.2446   5.5929   1.7209   5.5929   1.7209   5.5929   1.7209   22.535   4.2446   22.535   4.2446 0.000000 0.000000 
1 1 1    4    0   13 o  136.223   2.2249  186.139   6.0581  186.139   6.0581  186.139   6.0581  136.223   2.2249  136.223   2.2249 0.000000 0.000000 
1 1 1    4    0   14 o   7.6269   4.9468   0.0500   1.7383   0.0500   1.7383   0.0500   1.7383   7.6269   4.9468   7.6269   4.9468 0.000000 0.000000 
1 1 1    4    0   15 o   27.227   5.0742   8.2240   2.4915   8.2240   2.4915   8.2240   2.4915   27.227   5.0742   27.227   5.0742 0.000000 0.000000 
1 1 1    4    1    0 o  214.064   2.2444  459.419   9.6080  467.021   13.582  451.805   13.594  215.841   3.1463  212.287   3.2017 3.554581 4.488861 
1 1 1    4    1    1 o   40.646   1.2927   16.747   1.0160   17.427   1.2967   15.667   1.6352   41.733   1.5535   39.559   2.0667 2.173283 2.585496 
1 1 1    4    1    2 o   69.496   1.0266   48.331   1.4268   47.794   2.0233   48.862   2.0125   69.112   1.4638   69.881   1.4399 -0.7684937 2.053301 
1 1 1    4    1    3 o  153.288   1.6521  235.268   5.0642  230.294   7.1073  240.399   7.2179  151.642   2.3434  154.935   2.3293 -3.292755 3.304159 
1 1 1    4    1    4 o  126.522   1.3966  160.267   3.5326  165.831   4.9990  154.717   4.9927  128.718   1.9418  124.326   2.0079 4.392059 2.793279 
1 1 1    4    1    5 o  141.294   1.9227  203.267   5.0736  190.284   8.7976  209.736   6.2105  137.823   3.1917  144.765   2.1450 -6.942688 3.845485 
1 1 1    4    1    6 o  307.780   3.2329  950.294   19.900  942.639   28.057  958.042   28.229  306.532   4.5766  309.028   4.5674 -2.496399 6.465774 
1 1 1    4    1    7 o  232.528   2.4961  541.612   11.604  549.942   16.690  533.817   16.144  234.253   3.5623  230.803   3.4975 3.450714 4.992249 
1 1 1    4    1    8 o  164.643   1.8854  271.492   6.2062  272.612   8.6689  270.315   8.8889  164.995   2.6270  164.292   2.7052 0.7033081 3.770868 
1 1 1    4    1    9 o  102.520   1.3526  105.469   2.7651  109.436   3.8126  101.068   4.0161  104.563   1.8231  100.476   1.9985 4.087029 2.705148 
1 1 1    4    1   10 o  152.845   1.7763  234.217   5.4296  238.469   7.7129  230.039   7.6449  154.222   2.5006  151.468   2.5236 2.753998 3.552684 
1 1 1    4    1   11 o   77.559   1.2439   60.524   1.9197   63.444   2.6265   57.175   2.8127   79.585   1.6502   75.533   1.8619 4.051796 2.487894 
1 1 1    4    1   12 o  112.482   1.3903  126.925   3.1276  127.218   4.4264  126.632   4.4199  112.612   1.9653  112.352   1.9670 0.2600174 2.780547 
1 1 1    4    1   13 o   96.680   1.2653   93.700   2.4458   96.096   3.5087   91.435   3.4112   97.882   1.7923   95.479   1.7864 2.402580 2.530520 
1 1 1    4    1   14 o   58.184   1.6951   33.113   1.8317   36.712   3.3425   31.568   2.1897   60.311   2.7711   56.056   1.9531 4.255180 3.390218 
1 1 1    4    1   15 o   10.688   3.4914  -1.8320   1.7517  -1.8297   2.4076  -1.8346   2.5534   10.492   4.8530   10.885   5.0206 -0.3929873 6.982718 
1 1 1    4    2    0 o   94.036   1.2091   88.577   2.2699   86.909   3.2918   90.089   3.1344   93.188   1.7662   94.883   1.6517 -1.694313 2.418183 
1 1 1    4    2    1 o   38.506   1.4295   14.967   1.0879   15.813   1.4573   13.903   1.6351   39.748   1.8331   37.263   2.1940 2.485500 2.859027 
1 1 1    4    2    2 o   79.524   1.0523   63.262   1.6732   65.364   2.3871   61.231   2.3460   80.823   1.4767   78.225   1.4995 2.598022 2.104581 
1 1 1    4    2    3 o  144.696   1.5695  209.663   4.5412  205.252   6.4205  214.078   6.4239  143.171   2.2423  146.221   2.1967 -3.049713 3.138953 
1 1 1    4    2    4 o  137.701   1.5069  189.794   4.1497  191.966   5.9047  187.675   5.8331  138.479   2.1320  136.923   2.1301 1.556305 3.013715 
1 1 1    4    2    5 o  286.933   3.4290  822.816   17.169  834.522   34.047  818.824   19.882  288.013   5.9107  285.853   3.4777 2.160797 6.857936 
1 1 1    4    2    6 o  123.555   1.6518  151.688   3.8817  156.313   6.6524  149.300   4.7798  124.957   2.6619  122.152   1.9565 2.804787 3.303549 
1 1 1    4    2    7 o   46.399   1.4791   22.202   1.3297   25.374   1.7640   18.028   2.0234   50.359   1.7515   42.439   2.3839 7.920128 2.958157 
1 1 1    4    2    8 o  230.114   2.5519  531.139   11.739  543.384   16.489  518.553   16.717  232.816   3.5412  227.412   3.6756 5.403534 5.103888 
1 1 1    4    2    9 o  138.136   1.9516  191.175   5.1543  191.408   8.6733  191.048   6.4087  138.157   3.1389  138.115   2.3201 0.4241943E-01 3.903277 
1 1 1    4    2   10 o   49.438   1.4838   24.703   1.4522   26.463   1.9654   22.588   2.1551   51.402   1.9118   47.475   2.2697 3.926785 2.967604 
1 1 1    4    2   11 o   88.145   1.2780   77.743   2.2452   76.540   3.0408   79.186   3.3293   87.403   1.7395   88.888   1.8728 -1.484428 2.556011 
1 1 1    4    2   12 o   42.799   1.5277   18.394   1.3072   18.994   1.8500   17.796   1.8472   43.499   2.1265   42.099   2.1939 1.399982 3.055354 
1 1 1    4    2   13 o   75.008   1.2111   56.590   1.8105   59.103   2.4961   53.800   2.6302   76.781   1.6255   73.235   1.7957 3.546249 2.422117 
1 1 1    4    2   14 o  127.427   1.5766  163.141   4.0136  167.802   5.8416  158.973   5.5240  129.137   2.2618  125.716   2.1970 3.421013 3.153173 
1 1 1    4    2   15 o   28.306   3.4281   8.8510   1.8158   10.811   2.4258   6.3540   2.7383   32.509   3.7309   24.103   5.7521 8.406067 6.856174 
1 1 1    4    3    0 o   63.543   1.1007   40.501   1.3939   41.798   1.9118   39.030   2.0368   64.633   1.4790   62.452   1.6307 2.180820 2.201483 
1 1 1    4    3    1 o  103.305   1.2112  106.937   2.4988  113.037   3.5212  100.749   3.5465  106.279   1.6566  100.331   1.7674 5.948387 2.422384 
1 1 1    4    3    2 o   92.247   1.1215   85.158   2.0689   87.022   2.9338   83.314   2.9179   93.252   1.5731   91.243   1.5990 2.009369 2.243061 
1 1 1    4    3    3 o   77.975   1.0558   60.850   1.6456   58.383   2.3221   63.339   2.3323   76.386   1.5200   79.564   1.4657 -3.178200 2.111524 
1 1 1    4    3    4 o  147.798   1.6012  218.692   4.7329  220.505   6.6949  216.880   6.6916  148.411   2.2555  147.185   2.2732 1.226227 3.202329 
1 1 1    4    3    5 o  174.400   2.0854  299.577   6.3601  315.006   12.688  294.399   7.3504  177.287   3.5783  171.512   2.1428 5.774902 4.170808 
1 1 1    4    3    6 o  252.699   3.0403  635.596   13.736  651.212   26.295  629.735   16.109  254.657   5.1628  250.742   3.2124 3.914444 6.080570 
1 1 1    4    3    7 o   90.423   1.2996   81.597   2.3087   80.694   2.9886   82.934   3.6356   89.808   1.6639   91.037   1.9968 -1.228065 2.599178 
1 1 1    4    3    8 o  310.525   3.4467  968.935   21.401  981.748   30.087  955.811   30.448  312.622   4.8120  308.429   4.9360 4.193604 6.893443 
1 1 1    4    3    9 o  180.950   2.0437  327.913   7.3915  320.030   10.234  336.510   10.687  178.683   2.8637  183.217   2.9165 -4.534866 4.087419 
1 1 1    4    3   10 o   63.603   1.3433   40.950   1.6587   42.442   2.1277   38.637   2.6486   65.110   1.6339   62.097   2.1326 3.012272 2.686567 
1 1 1    4    3   11 o   96.498   1.3077   93.447   2.5194   95.793   3.4901   90.894   3.6407   97.772   1.7848   95.225   1.9116 2.547203 2.615323 
1 1 1    4    3   12 o  109.425   1.3559  120.147   2.9666  120.805   4.1505  119.459   4.2416  109.736   1.8911  109.114   1.9437 0.6227722 2.711876 
1 1 1    4    3   13 o   31.596   1.9744   10.058   1.2233   10.043   1.5812   10.079   1.9306   31.593   2.5025   31.600   3.0547 -0.7532120E-02 3.948838 
1 1 1    4    3   14 o   68.255   1.6726   48.541   2.0220   43.309   3.7856   50.630   2.3918   65.478   2.8908   71.032   1.6836 -5.554665 3.345297 
1 1 1    4    3   15 o   31.238   2.6004   9.8623   1.5925   7.4244   2.1369   12.908   2.3884   26.889   3.9736   35.588   3.3556 -8.699350 5.200899 
1 1 1    4    4    0 o  129.199   1.4333  167.117   3.7036  165.612   5.2443  168.613   5.2310  128.618   2.0387  129.779   2.0153 -1.161575 2.866700 
1 1 1    4    4    1 o   60.157   1.0832   36.207   1.3026   34.668   1.8285   37.793   1.8562   58.859   1.5533   61.456   1.5102 -2.596657 2.166422 
1 1 1    4    4    2 o  138.331   1.5064  191.599   4.1676  191.760   5.9159  191.440   5.8722  138.388   2.1374  138.274   2.1234 0.1141815 3.012852 
1 1 1    4    4    3 o  181.857   1.9415  331.327   7.0611  336.977   10.021  325.755   9.9509  183.398   2.7321  180.316   2.7593 3.082901 3.883061 
1 1 1    4    4    4 o   69.663   1.3356   49.894   1.4974   46.332   3.2588   50.847   1.6860   68.029   2.3952   71.297   1.1824 -3.268227 2.671129 
1 1 1    4    4    5 o  163.712   1.9954  266.073   5.8190  273.483   11.217  263.345   6.8064  165.207   3.3949  162.217   2.0979 2.990189 3.990796 
1 1 1    4    4    6 o  155.887   1.9735  243.062   5.4423  243.870   10.544  242.769   6.3541  156.017   3.3792  155.757   2.0397 0.2600861 3.947091 
1 1 1    4    4    7 o  192.742   2.1321  371.891   8.2046  368.760   11.255  375.442   11.986  191.886   2.9326  193.599   3.0956 -1.713791 4.264154 
1 1 1    4    4    8 o  203.149   2.2559  413.486   9.1652  411.410   12.892  415.607   13.032  202.635   3.1811  203.663   3.1995 -1.028671 4.511743 
1 1 1    4    4    9 o   69.191   1.3097   48.707   1.7420   50.999   2.2095   44.941   2.8318   71.389   1.5475   66.994   2.1135 4.394379 2.619478 
1 1 1    4    4   10 o   41.088   1.6594   17.152   1.2935   17.679   1.6077   16.185   2.1783   42.012   1.9134   40.164   2.7117 1.848469 3.318796 
1 1 1    4    4   11 o   98.009   1.3318   96.462   2.5897   97.735   3.4639   94.849   3.8996   98.759   1.7537   97.259   2.0047 1.500099 2.663549 
1 1 1    4    4   12 o   99.223   1.3172   98.585   2.6073   96.322   3.5465  101.247   3.8462   97.995   1.8096  100.451   1.9145 -2.456085 2.634333 
1 1 1    4    4   13 o  118.346   1.4244  140.610   3.3708  139.365   4.7111  141.916   4.8251  117.813   1.9994  118.879   2.0294 -1.066132 2.848862 
1 1 1    4    4   14 f   44.912   1.7237   20.116   1.5377   21.949   2.3473   18.738   2.0351   46.677   2.5144   43.146   2.3584 3.530998 3.447345 
1 1 1    4    4   15 o  113.710   1.4990  130.285   3.4068  130.880   4.9106  129.732   4.7303  113.946   2.1548  113.474   2.0843 0.4718704 2.997915 
1 1 1    4    5    0 o  136.389   1.5557  186.590   4.2237  182.870   6.2500  189.717   5.7303  135.126   2.3127  137.652   2.0814 -2.526413 3.111388 
1 1 1    4    5    1 o  149.086   1.6039  222.586   4.7822  223.804   6.7933  221.390   6.7333  149.490   2.2722  148.682   2.2643 0.8075409 3.207787 
1 1 1    4    5    2 o   50.120   1.1607   25.143   1.1631   25.370   1.6293   24.908   1.6609   50.351   1.6180   49.890   1.6646 0.4610367 2.321344 
1 1 1    4    5    3 o   89.106   1.1538   79.410   2.0523   86.219   2.9421   72.956   2.8644   92.826   1.5847   85.385   1.6773 7.440674 2.307549 
1 1 1    4    5    4 o  201.924   2.4169  406.356   8.5765  413.316   16.843  403.919   9.9653  202.983   4.1488  200.865   2.4806 2.118683 4.833796 
1 1 1    4    5    5 o  197.528   2.3790  385.301   8.3517  403.188   16.226  378.854   9.7411  200.517   4.0460  194.538   2.5036 5.978912 4.757999 
1 1 1    4    5    6 o  201.250   2.4638  401.064   8.8261  416.421   17.073  395.463   10.311  203.754   4.1896  198.747   2.5940 5.007507 4.927646 
1 1 1    4    5    7 o  251.520   2.7297  634.669   13.717  641.812   19.033  626.948   19.787  253.010   3.7613  250.029   3.9569 2.981674 5.459367 
1 1 1    4    5    8 o  188.443   2.1014  356.061   7.8974  360.360   10.806  351.132   11.570  189.679   2.8484  187.208   3.0903 2.471008 4.202787 
1 1 1    4    5    9 o   43.050   1.6554   20.169   1.2622   22.682   1.5319   14.854   2.2276   47.607   1.6089   38.492   2.8935 9.115093 3.310736 
1 1 1    4    5   10 f   29.333   2.3193   9.3595   1.2053   10.462   1.4601   7.0010   2.1357   32.307   2.2598   26.360   4.0509 5.946857 4.638595 
1 1 1    4    5   11 o   35.353   2.0043   13.654   1.2960   16.535   1.6586   9.1379   2.0767   40.603   2.0424   30.103   3.4492 10.49993 4.008588 
1 1 1    4    5   12 o   79.836   1.1858   64.054   1.8708   64.907   2.4718   62.910   2.8625   80.476   1.5357   79.195   1.8073 1.280876 2.371636 
1 1 1    4    5   13 o   49.019   1.5992   23.900   1.5488   25.702   2.4183   22.646   2.0167   50.555   2.3918   47.482   2.1236 3.072285 3.198468 
1 1 1    4    5   14 o   62.608   1.5809   39.325   1.9639   40.092   2.9823   38.738   2.6097   63.126   2.3622   62.090   2.1016 1.036415 3.161729 
1 1 1    4    5   15 o   47.815   1.4988   23.006   1.4303   23.520   2.1012   22.561   1.9525   48.302   2.1750   47.327   2.0628 0.9758568 2.997638 
1 1 1    4    6    0 o   70.073   1.1566   49.129   1.6208   50.078   2.3097   48.208   2.2750   70.739   1.6325   69.406   1.6389 1.333511 2.313267 
1 1 1    4    6    1 o  121.101   1.3668  146.774   3.3101  149.738   4.7166  143.899   4.6465  122.306   1.9282  119.897   1.9377 2.408875 2.733617 
1 1 1    4    6    2 o  207.706   2.2099  432.492   9.1763  449.438   13.034  415.836   12.922  211.748   3.0776  203.663   3.1723 8.084518 4.419859 
1 1 1    4    6    3 o   26.259   2.2334   6.5868   1.0571   7.6612   2.0544   6.1998   1.2329   27.636   3.7169   24.882   2.4774 2.753803 4.466845 
1 1 1    4    6    4 o   28.409   2.3049   7.8586   1.0572   8.4740   2.3778   7.7069   1.1803   29.068   4.0900   27.751   2.1267 1.317614 4.609876 
1 1 1    4    6    5 o  163.439   2.0426  264.295   5.8875  274.220   11.556  260.816   6.8420  165.437   3.4927  161.441   2.1191 3.995926 4.085238 
1 1 1    4    6    6 o  141.449   1.8492  200.958   4.6183  198.958   8.9446  201.685   5.3927  140.928   3.1735  141.971   1.8992 -1.043045 3.698375 
1 1 1    4    6    7 o  150.382   1.6889  226.410   5.0692  226.530   6.9514  226.273   7.4082  150.430   2.3105  150.334   2.4639 0.9632874E-01 3.377771 
1 1 1    4    6    8 o   98.050   1.2909   96.433   2.5053   97.838   3.3262   94.591   3.8088   98.883   1.6819   97.217   1.9589 1.665298 2.581883 
1 1 1    4    6    9 o  142.670   1.6626  204.314   4.7067  207.236   6.2994  200.621   7.0817  143.844   2.1897  141.496   2.5024 2.348099 3.325180 
1 1 1    4    6   10 o  133.420   1.5733  178.849   4.1603  181.955   5.5513  174.868   6.2837  134.765   2.0596  132.074   2.3789 2.691544 3.146585 
1 1 1    4    6   11 o   78.589   1.2709   61.844   1.9424   61.604   2.4714   62.231   3.1419   78.413   1.5759   78.765   1.9944 -0.3523407 2.541881 
1 1 1    4    6   12 o   24.256   2.4312   6.1155   1.0148   6.2198   1.1937   5.8434   1.9271   24.875   2.3994   23.637   4.2293 1.238556 4.862484 
1 1 1    4    6   13 o   58.292   1.4551   34.126   1.6957   33.071   2.4028   35.173   2.3935   57.390   2.0934   59.193   2.0218 -1.803524 2.910282 
1 1 1    4    6   14 o  121.962   1.5075  149.532   3.6753  144.879   5.2194  154.109   5.1763  120.067   2.1735  123.856   2.0896 -3.788803 3.015083 
1 1 1    4    6   15 o   35.475   1.8053   12.727   1.2802   12.236   1.8093   13.220   1.8116   34.782   2.6009   36.168   2.5044 -1.386795 3.610654 
1 1 1    4    7    0 o  105.113   1.2345  110.559   2.5951  109.302   3.6421  111.856   3.6986  104.506   1.7425  105.720   1.7493 -1.213234 2.469057 
1 1 1    4    7    1 o  233.794   2.4774  548.367   11.579  567.070   16.410  529.819   16.342  237.775   3.4507  229.812   3.5555 7.963623 4.954702 
1 1 1    4    7    2 o  135.694   1.4923  184.324   4.0496  184.262   5.7642  184.385   5.6905  135.670   2.1244  135.717   2.0965 -0.4710388E-01 2.984639 
1 1 1    4    7    3 o  221.609   2.6594  483.506   10.743  514.128   20.090  471.243   12.713  226.316   4.4386  216.903   2.9307 9.413712 5.318808 
1 1 1    4    7    4 o   93.974   1.4282   90.298   2.3852   84.155   4.5008   92.696   2.8126   91.688   2.4544   96.261   1.4609 -4.573410 2.856315 
1 1 1    4    7    5 o   92.435   1.4447   85.585   2.3182   85.319   4.6167   85.675   2.6806   92.324   2.5003   92.546   1.4482 -0.2223129 2.889447 
1 1 1    4    7    6 o  146.062   1.8369  211.065   4.7798  219.145   9.2347  208.108   5.5864  147.912   3.1217  144.213   1.9368 3.698486 3.673733 
1 1 1    4    7    7 o  150.276   2.0936  227.678   6.0333  221.087   10.005  231.445   7.5631  148.517   3.3684  152.036   2.4873 -3.519730 4.187222 
1 1 1    4    7    8 o  126.582   1.8019  160.334   4.4091  161.067   7.2392  159.902   5.5591  126.786   2.8549  126.378   2.1994 0.4079819 3.603854 
1 1 1    4    7    9 o   46.147   1.4284   21.494   1.2291   21.799   1.4952   20.860   2.1585   46.667   1.6020   45.626   2.3654 1.040794 2.856865 
1 1 1    4    7   10 o  103.023   1.3167  106.189   2.6748  105.690   3.4972  106.892   4.1520  102.744   1.7019  103.302   2.0097 -0.5582657 2.633471 
1 1 1    4    7   11 o  175.497   2.4028  310.575   8.0951  312.319   13.504  309.597   10.114  175.647   3.8441  175.347   2.8839 0.2998810 4.805644 
1 1 1    4    7   12 o  126.085   1.4779  158.941   3.7059  154.115   4.9517  165.087   5.5874  123.937   1.9977  128.233   2.1786 -4.295502 2.955855 
1 1 1    4    7   13 o   29.663   2.5321   9.2394   1.4460   7.0225   2.1691   11.013   1.9400   26.281   4.1267   33.046   2.9353 -6.764801 5.064118 
1 1 1    4    7   14 o   57.388   1.4112   33.288   1.6079   28.955   2.2904   37.498   2.2578   53.664   2.1340   61.111   1.8473 -7.447071 2.822500 
1 1 1    4    7   15 o   50.891   1.4221   25.487   1.4276   22.706   1.8421   29.669   2.2588   47.504   1.9389   54.277   2.0808 -6.772240 2.844109 
1 1 1    4    8    0 o  107.999   1.2743  116.734   2.7499  116.778   3.8095  116.685   3.9737  108.023   1.7633  107.976   1.8401 0.4651642E-01 2.548524 
1 1 1    4    8    1 o  132.124   1.5323  174.407   4.0344  178.778   5.9961  170.791   5.4534  133.628   2.2436  130.619   2.0875 3.008545 3.064535 
1 1 1    4    8    2 o  191.952   2.4436  365.743   8.9646  381.560   15.246  357.384   11.083  195.026   3.9086  188.877   2.9340 6.148911 4.887244 
1 1 1    4    8    3 o   31.080   1.9954   9.2806   1.1955   11.134   2.0424   8.3146   1.4745   33.341   3.0629   28.819   2.5582 4.522039 3.990735 
1 1 1    4    8    4 o   84.927   1.4943   73.648   2.1993   69.228   4.3246   75.191   2.5542   83.156   2.6003   86.697   1.4731 -3.540413 2.988542 
1 1 1    4    8    5 o  159.077   1.9906  250.838   5.6694  259.130   10.853  247.726   6.6487  160.821   3.3742  157.334   2.1129 3.486938 3.981135 
1 1 1    4    8    6 o  130.970   1.7187  171.329   4.0009  172.537   7.7013  170.883   4.6824  131.255   2.9337  130.686   1.7915 0.5692444 3.437446 
1 1 1    4    8    7 o   35.526   2.0332   13.601   1.1808   10.978   2.4190   14.421   1.3529   33.089   3.6553   37.963   1.7819 -4.873993 4.066475 
1 1 1    4    8    8 o  164.310   1.8390  270.530   6.0282  271.178   8.2457  269.786   8.8352  164.532   2.5058  164.087   2.6922 0.4447327 3.677914 
1 1 1    4    8    9 o   89.102   1.2147   78.773   2.1360   75.351   2.7768   83.733   3.3427   86.760   1.6003   91.444   1.8277 -4.684288 2.429302 
1 1 1    4    8   10 o   84.515   1.2800   70.839   2.0580   69.329   2.5317   73.781   3.5336   83.219   1.5211   85.811   2.0590 -2.591995 2.559915 
1 1 1    4    8   11 o   36.003   1.8337   13.272   1.1839   13.595   1.4033   12.474   2.2051   36.820   1.9057   35.186   3.1335 1.634193 3.667496 
1 1 1    4    8   12 o   77.700   1.3229   60.363   2.0386   59.219   2.7018   61.876   3.1065   76.860   1.7576   78.540   1.9777 -1.680168 2.645831 
1 1 1    4    8   13 o   90.538   1.6661   84.555   2.8315   76.187   4.8044   89.009   3.5050   86.913   2.7639   94.162   1.8611 -7.248741 3.332127 
1 1 1    4    8   14 o   78.465   1.6464   63.936   2.4599   55.138   3.9948   69.310   3.1220   73.881   2.7035   83.049   1.8796 -9.167854 3.292725 
1 1 1    4    8   15 o   63.260   1.9284   0.0000   0.0000  ?   ?    40.248   2.4398  ?   ?    63.260   1.9284      ?      ? 
1 1 1    4    9    0 f  113.842   1.3281  129.872   3.0197  134.373   4.2119  125.111   4.3318  115.877   1.8174  111.807   1.9372 4.070030 2.656211 
1 1 1    4    9    1 o   43.227   1.5779   18.842   1.3060   19.197   1.6352   18.218   2.1706   43.799   1.8667   42.654   2.5444 1.144199 3.155737 
1 1 1    4    9    2 o  188.489   2.3355  354.943   7.9322  358.316   14.941  353.619   9.3603  189.034   3.9519  187.945   2.4902 1.088226 4.670990 
1 1 1    4    9    3 o   96.330   1.3734   92.313   2.3819   94.101   4.5042   91.619   2.8063   96.960   2.3227   95.700   1.4662 1.260033 2.746790 
1 1 1    4    9    4 f   99.716   1.5179  100.587   2.6359   97.296   5.1842  101.734   3.0611   98.587   2.6293  100.845   1.5177 -2.258652 3.035870 
1 1 1    4    9    5 o  248.468   3.0414  614.944   13.479  629.181   25.891  609.652   15.787  250.247   5.1732  246.689   3.1997 3.557266 6.082742 
1 1 1    4    9    6 o   96.376   1.4451   92.995   2.4242   92.880   4.8104   93.034   2.8066   96.317   2.4972   96.435   1.4552 -0.1174774 2.890221 
1 1 1    4    9    7 o   56.409   1.4080   30.398   1.3798   34.782   2.8344   29.037   1.5797   58.943   2.4044   53.875   1.4660 5.068195 2.816072 
1 1 1    4    9    8 o  143.599   1.6275  206.010   4.6603  200.241   6.3155  212.908   6.9051  141.404   2.2332  145.794   2.3681 -4.390549 3.254979 
1 1 1    4    9    9 o  128.648   1.5074  164.535   3.8533  155.205   5.1120  176.810   5.8637  124.467   2.0535  132.829   2.2072 -8.361992 3.014774 
1 1 1    4    9   10 o   74.115   1.5030   55.386   2.2156   50.670   3.2100   59.677   3.0618   71.072   2.2582   77.158   1.9842 -6.085526 3.006079 
1 1 1    4    9   11 o   68.238   1.4678   46.721   1.9997   46.761   2.7495   46.676   2.9137   68.276   2.0135   68.201   2.1361 0.7579041E-01 2.935506 
1 1 1    4    9   12 o   34.292   3.3209   0.0000   0.0000  ?   ?    11.866   2.2776  ?   ?    34.292   3.3209      ?      ? 
1 1 1    4    9   13 o   58.436   2.0394   0.0000   0.0000  ?   ?    34.312   2.3834  ?   ?    58.436   2.0394      ?      ? 
1 1 1    4    9   14 o   60.834   1.9697   0.0000   0.0000  ?   ?    37.187   2.3964  ?   ?    60.834   1.9697      ?      ? 
1 1 1    4    9   15 o   21.914   4.5858   0.0000   0.0000  ?   ?    5.1388   1.9450  ?   ?    21.914   4.5858      ?      ? 
1 1 1    4   10    0 o  300.220   3.1986  904.122   19.200  933.866   27.491  875.796   26.827  305.043   4.5060  295.398   4.5408 9.644531 6.397109 
1 1 1    4   10    1 o   57.602   1.3727   33.374   1.4915   32.677   2.5674   33.730   1.8325   57.139   2.2467   58.065   1.5780 -0.9257813 2.745432 
1 1 1    4   10    2 o  152.817   1.8881  232.557   5.1563  236.636   9.8638  231.023   6.0485  153.692   3.2090  151.942   1.9904 1.749969 3.776128 
1 1 1    4   10    3 o   22.660   2.6835   5.1670   1.1564   7.2964   1.7468   3.5057   1.5429   26.989   3.2361   18.331   4.2817 8.658117 5.367099 
1 1 1    4   10    4 o  168.791   2.1745  288.473   6.5632  278.373   12.375  292.426   7.7416  166.652   3.7129  170.931   2.2645 -4.279114 4.349023 
1 1 1    4   10    5 o  338.181   4.1683  1143.69   25.024  1165.34   48.363  1135.77   29.243  339.896   7.1143  336.466   4.3456 3.429108 8.336556 
1 1 1    4   10    6 o  111.039   1.4935  122.128   2.9660  126.275   5.6890  120.580   3.4758  112.298   2.5330  109.781   1.5831 2.517532 2.987001 
1 1 1    4   10    7 o  163.934   2.0564  269.223   5.9982  269.349   11.506  269.175   7.0289  163.889   3.5103  163.980   2.1432 -0.9097290E-01 4.112888 
1 1 1    4   10    8 o  157.003   1.7600  245.367   5.5084  223.946   7.4525  271.161   8.1780  149.499   2.4925  164.507   2.4856 -15.00728 3.520064 
1 1 1    4   10    9 o  104.003   1.6140  110.503   3.2673   98.109   5.0799  119.248   4.2671   98.900   2.5682  109.105   1.9555 -10.20466 3.227916 
1 1 1    4   10   10 o   57.616   2.0664   0.0000   0.0000  ?   ?    33.292   2.3812  ?   ?    57.616   2.0664      ?      ? 
1 1 1    4   10   11 o   73.443   1.9550   0.0000   0.0000  ?   ?    54.127   2.8717  ?   ?    73.443   1.9550      ?      ? 
1 1 1    4   10   12 o   72.892   1.9182   0.0000   0.0000  ?   ?    53.322   2.7965  ?   ?    72.892   1.9182      ?      ? 
1 1 1    4   10   13 o  114.066   2.1402   0.0000   0.0000  ?   ?   130.824   4.8826  ?   ?   114.066   2.1402      ?      ? 
1 1 1    4   10   14 o  102.467   2.0252   0.0000   0.0000  ?   ?   105.581   4.1502  ?   ?   102.467   2.0252      ?      ? 
1 1 1    4   10   15 f   23.528   3.8960   0.0000   0.0000  ?   ?    5.7416   1.8333  ?   ?    23.528   3.8960      ?      ? 
1 1 1    4   11    0 o  167.405   2.2468  280.610   7.1177  281.132   12.242  280.344   8.7482  167.475   3.6550  167.335   2.6140 0.1396942 4.493533 
1 1 1    4   11    1 o  216.697   2.6684  473.333   10.207  465.199   19.735  476.303   11.926  215.292   4.5834  218.102   2.7341 -2.809723 5.336895 
1 1 1    4   11    2 f  263.618   3.1847  696.242   14.940  699.290   28.673  695.107   17.504  263.819   5.4343  263.416   3.3225 0.4024353 6.369466 
1 1 1    4   11    3 f  138.907   1.8769  196.071   4.5665  187.137   8.8708  199.292   5.3264  136.684   3.2450  141.131   1.8870 -4.447388 3.753809 
1 1 1    4   11    4 o  239.584   3.0186  577.273   12.782  572.748   24.722  578.924   14.932  238.763   5.1771  240.406   3.1057 -1.642776 6.037162 
1 1 1    4   11    5 o  197.671   2.4794  393.856   8.6348  386.911   16.744  396.372   10.078  196.370   4.2633  198.973   2.5326 -2.602753 4.958806 
1 1 1    4   11    6 o   59.239   1.3455   35.763   1.4610   33.484   2.6217   36.790   1.7596   57.836   2.2665   60.642   1.4508 -2.805664 2.691055 
1 1 1    4   11    7 o   53.118   1.3106   28.348   1.2960   27.950   2.2926   28.534   1.5710   52.834   2.1696   53.402   1.4710 -0.5674973 2.621264 
1 1 1    4   11    8 o   15.930   3.2878   1.9533   0.9502   1.4321   1.0598   4.0895   2.1456   12.083   3.8770   19.777   5.3112 -7.693480 6.575686 
1 1 1    4   11    9 o  122.094   2.1257   0.0000   0.0000  ?   ?   149.349   5.1906  ?   ?   122.094   2.1257      ?      ? 
1 1 1    4   11   10 o   71.461   1.8954   0.0000   0.0000  ?   ?    51.215   2.7089  ?   ?    71.461   1.8954      ?      ? 
1 1 1    4   11   11 o   34.219   3.2034   0.0000   0.0000  ?   ?    11.819   2.1924  ?   ?    34.219   3.2034      ?      ? 
1 1 1    4   11   12 o   71.466   1.9654   0.0000   0.0000  ?   ?    51.268   2.8092  ?   ?    71.466   1.9654      ?      ? 
1 1 1    4   11   13 o   82.340   2.1837   0.0000   0.0000  ?   ?    68.172   3.5961  ?   ?    82.340   2.1837      ?      ? 
1 1 1    4   11   14 o   39.594   2.7693   0.0000   0.0000  ?   ?    15.883   2.1930  ?   ?    39.594   2.7693      ?      ? 
1 1 1    4   12    0 o   88.856   1.3724   80.018   2.2436   76.386   4.0209   81.660   2.7036   87.362   2.3013   90.350   1.4962 -2.987541 2.744888 
1 1 1    4   12    1 o  250.093   3.0402  621.634   13.346  638.982   26.322  615.631   15.484  252.253   5.2174  247.933   3.1226 4.319992 6.080433 
1 1 1    4   12    2 o   78.705   1.3093   60.829   1.9196   65.116   3.4588   58.920   2.3076   80.664   2.1439   76.746   1.5034 3.918892 2.618503 
1 1 1    4   12    3 o  338.948   4.0922  1147.67   24.400  1172.49   47.865  1138.95   28.362  340.938   7.0196  336.958   4.2085 3.980743 8.184471 
1 1 1    4   12    4 f  113.058   1.5646  125.951   3.1767  132.424   6.0769  123.517   3.7264  115.006   2.6420  111.111   1.6769 3.894867 3.129221 
1 1 1    4   12    5 o  126.393   1.6679  159.086   3.7436  161.780   7.2333  158.100   4.3751  127.087   2.8458  125.699   1.7403 1.388237 3.335779 
1 1 1    4   12    6 o   76.358   1.2746   56.995   1.7737   61.611   3.3315   55.170   2.0954   78.455   2.1232   74.260   1.4108 4.194519 2.549193 
1 1 1    4   12    7 o  217.974   2.8416  492.169   10.850  446.400   20.770  509.346   12.724  210.526   4.9329  225.422   2.8223 -14.89578 5.683152 
1 1 1    4   12    8 o   73.986   1.9158   0.0000   0.0000  ?   ?    54.825   2.8348  ?   ?    73.986   1.9158      ?      ? 
1 1 1    4   12    9 o  130.065   2.2239   0.0000   0.0000  ?   ?   169.608   5.7851  ?   ?   130.065   2.2239      ?      ? 
1 1 1    4   12   10 o   99.814   1.9442   0.0000   0.0000  ?   ?    99.918   3.8812  ?   ?    99.814   1.9442      ?      ? 
1 1 1    4   12   11 o   76.357   1.9496   0.0000   0.0000  ?   ?    58.482   2.9773  ?   ?    76.357   1.9496      ?      ? 
1 1 1    4   12   12 o   85.154   1.9338   0.0000   0.0000  ?   ?    72.778   3.2934  ?   ?    85.154   1.9338      ?      ? 
1 1 1    4   12   13 o   79.238   2.4138   0.0000   0.0000  ?   ?    63.185   3.8254  ?   ?    79.238   2.4138      ?      ? 
1 1 1    4   12   14 o   85.252   2.0215   0.0000   0.0000  ?   ?    73.181   3.4468  ?   ?    85.252   2.0215      ?      ? 
1 1 1    4   13    0 o  165.697   2.2433  273.432   6.4486  278.191   12.917  271.852   7.4425  166.584   3.8769  164.810   2.2579 1.774078 4.486507 
1 1 1    4   13    1 o   87.740   1.3552   78.736   2.1940   72.531   3.8733   81.668   2.6622   85.127   2.2750   90.353   1.4732 -5.226120 2.710371 
1 1 1    4   13    2 o  184.429   2.3438  338.186   7.5933  346.267   14.946  335.375   8.8158  185.819   4.0216  183.039   2.4082 2.779739 4.687505 
1 1 1    4   13    3 o  136.882   3.0647   0.0000   0.0000  ?   ?   187.670   8.3900  ?   ?   136.882   3.0647      ?      ? 
1 1 1    4   13    4 o   46.740   1.7590   22.083   1.5686   21.156   2.6214   22.601   1.9577   45.959   2.8519   47.520   2.0599 -1.561047 3.518010 
1 1 1    4   13    5 o  233.530   3.0829  566.216   12.379  510.173   24.334  585.781   14.378  225.236   5.4018  241.823   2.9728 -16.58655 6.165788 
1 1 1    4   13    6 o   56.904   1.4249   34.054   1.4670   28.417   2.6031   36.677   1.7758   53.265   2.4435   60.544   1.4665 -7.279129 2.849807 
1 1 1    4   13    7 o   46.351   1.3027   22.121   1.1449   19.462   1.8907   23.661   1.4386   44.079   2.1447   48.623   1.4793 -4.543892 2.605385 
1 1 1    4   13    8 f   92.304   1.9281   0.0000   0.0000  ?   ?    85.344   3.5595  ?   ?    92.304   1.9281      ?      ? 
1 1 1    4   13    9 o   85.658   1.9095   0.0000   0.0000  ?   ?    73.552   3.2713  ?   ?    85.658   1.9095      ?      ? 
1 1 1    4   13   10 o   15.774   5.6470   0.0000   0.0000  ?   ?    2.1930   2.2650  ?   ?    15.774   5.6470      ?      ? 
1 1 1    4   13   11 o   92.013   1.9059   0.0000   0.0000  ?   ?    84.917   3.5073  ?   ?    92.013   1.9059      ?      ? 
1 1 1    4   13   12 o   26.034   5.3085   0.0000   0.0000  ?   ?    7.2339   2.6683  ?   ?    26.034   5.3085      ?      ? 
1 1 1    4   13   13 o   87.548   2.2113   0.0000   0.0000  ?   ?    77.165   3.8718  ?   ?    87.548   2.2113      ?      ? 
1 1 1    4   13   14 o   48.024   2.3877   0.0000   0.0000  ?   ?    23.270   2.2933  ?   ?    48.024   2.3877      ?      ? 
1 1 1    4   14    0 o   76.593   1.5260   58.729   2.0634   58.675   4.0068   58.748   2.4072   76.554   2.6169   76.631   1.5706 -0.7674408E-01 3.052081 
1 1 1    4   14    1 o  298.402   3.6572  891.795   19.164  900.250   37.591  888.826   22.277  299.029   6.2856  297.774   3.7405 1.254486 7.314368 
1 1 1    4   14    2 o  129.561   1.7643  169.370   4.0677  165.128   7.7509  170.983   4.7786  128.400   3.0183  130.722   1.8278 -2.322510 3.528563 
1 1 1    4   14    3 o   87.924   1.4920   78.758   2.3085   74.452   4.4408   80.353   2.7024   86.229   2.5750   89.620   1.5077 -3.390495 2.983936 
1 1 1    4   14    4 o   40.342   1.8233   17.434   1.2141   14.279   2.4648   18.445   1.3951   37.748   3.2648   42.936   1.6246 -5.188763 3.646668 
1 1 1    4   14    5 o  224.990   2.8515  514.469   11.191  495.004   21.912  521.339   13.017  221.865   4.9381  228.115   2.8532 -6.249542 5.703084 
1 1 1    4   14    6 o   63.550   1.3049   41.508   1.5591   37.115   2.6333   43.879   1.9346   60.880   2.1627   66.220   1.4607 -5.339840 2.609770 
1 1 1    4   14    7 o  116.237   2.0695   0.0000   0.0000  ?   ?   135.352   4.8110  ?   ?   116.237   2.0695      ?      ? 
1 1 1    4   14    8 o  127.040   2.2161   0.0000   0.0000  ?   ?   161.732   5.6307  ?   ?   127.040   2.2161      ?      ? 
1 1 1    4   14    9 o   90.817   1.9147   0.0000   0.0000  ?   ?    82.725   3.4777  ?   ?    90.817   1.9147      ?      ? 
1 1 1    4   14   10 o   45.345   2.4561   0.0000   0.0000  ?   ?    20.677   2.2275  ?   ?    45.345   2.4561      ?      ? 
1 1 1    4   14   11 o   25.859   5.8515   0.0000   0.0000  ?   ?    7.1778   2.9560  ?   ?    25.859   5.8515      ?      ? 
1 1 1    4   14   12 o   41.313   3.7125   0.0000   0.0000  ?   ?    17.350   3.0675  ?   ?    41.313   3.7125      ?      ? 
1 1 1    4   14   13 o   82.466   2.2433   0.0000   0.0000  ?   ?    68.438   3.7000  ?   ?    82.466   2.2433      ?      ? 
1 1 1    4   14   14 o   53.616   2.2660   0.0000   0.0000  ?   ?    29.001   2.4299  ?   ?    53.616   2.2660      ?      ? 
1 1 1    4   15    0 o  142.112   1.9418  203.033   4.7944  200.621   9.5133  203.854   5.5508  141.496   3.3617  142.728   1.9445 -1.232803 3.883568 
1 1 1    4   15    1 o  118.357   1.7354  137.584   3.4980  145.329   7.2675  135.249   3.9907  120.449   3.0168  116.264   1.7162 4.185150 3.470846 
1 1 1    4   15    2 o  103.239   1.6039  108.886   2.9144  102.055   5.5919  111.433   3.4149  100.943   2.7698  105.534   1.6179 -4.590530 3.207710 
1 1 1    4   15    3 o  162.433   2.0887  262.374   5.9511  268.316   11.737  260.317   6.9045  163.596   3.5873  161.271   2.1406 2.325500 4.177410 
1 1 1    4   15    4 o  157.798   2.0722  255.151   5.7399  237.510   11.037  261.691   6.7202  153.902   3.5857  161.694   2.0781 -7.792343 4.144369 
1 1 1    4   15    5 o   35.450   1.8029   12.553   1.2759   13.208   1.8751   11.988   1.7412   36.308   2.5823   34.593   2.5167 1.715073 3.605792 
1 1 1    4   15    6 o   36.261   1.6074   13.274   1.1567   11.991   1.6875   14.412   1.5886   34.589   2.4393   37.932   2.0940 -3.342579 3.214815 
1 1 1    4   15    7 o  178.246   2.8561   0.0000   0.0000  ?   ?   318.904   10.182  ?   ?   178.246   2.8561      ?      ? 
1 1 1    4   15    8 o   93.227   1.9255   0.0000   0.0000  ?   ?    87.119   3.5903  ?   ?    93.227   1.9255      ?      ? 
1 1 1    4   15    9 o   44.778   2.5376   0.0000   0.0000  ?   ?    20.146   2.2726  ?   ?    44.778   2.5376      ?      ? 
1 1 1    4   15   10 o   52.781   2.2079   0.0000   0.0000  ?   ?    27.968   2.3306  ?   ?    52.781   2.2079      ?      ? 
1 1 1    4   15   11 o   97.309   2.3548   0.0000   0.0000  ?   ?    95.184   4.5828  ?   ?    97.309   2.3548      ?      ? 
1 1 1    4   15   12 o   38.710   3.6548   0.0000   0.0000  ?   ?    15.200   2.8295  ?   ?    38.710   3.6548      ?      ? 
1 1 1    4   15   13 f   32.788   4.7247   0.0000   0.0000  ?   ?    11.163   3.0983  ?   ?    32.788   4.7247      ?      ? 
1 1 1    4   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16    0 o  120.201   1.7119  141.472   3.6248  151.387   7.1798  138.080   4.1993  122.932   2.9203  117.469   1.7874 5.462921 3.423840 
1 1 1    4   16    1 o  122.199   1.8127  148.330   3.7289  151.734   7.8163  147.327   4.2428  123.056   3.1759  121.341   1.7483 1.714737 3.625319 
1 1 1    4   16    2 o   27.599   2.7335   7.5038   1.4914   8.5272   2.3361   6.7997   1.9376   29.156   4.0061   26.041   3.7203 3.114813 5.467090 
1 1 1    4   16    3 o   53.338   1.5432   26.829   1.4811   32.281   2.9062   24.916   1.7215   56.776   2.5594   49.900   1.7249 6.875908 3.086405 
1 1 1    4   16    4 o  119.544   1.6660  145.447   3.5649  137.896   6.6798  148.455   4.2155  117.296   2.8474  121.791   1.7306 -4.494637 3.332060 
1 1 1    4   16    5 o  100.032   1.4690  101.860   2.6646   96.245   4.8822  104.242   3.1801   98.005   2.4908  102.058   1.5580 -4.053352 2.937899 
1 1 1    4   16    6 o   44.051   1.3947   19.550   1.1988   18.908   1.9016   19.974   1.5444   43.438   2.1888   44.663   1.7290 -1.225330 2.789330 
1 1 1    4   16    7 o  126.150   1.7623   0.0000   0.0000  ?   ?   159.354   4.4464  ?   ?   126.150   1.7623      ?      ? 
1 1 1    4   16    8 o   77.394   1.9285   0.0000   0.0000  ?   ?    60.073   2.9851  ?   ?    77.394   1.9285      ?      ? 
1 1 1    4   16    9 o   63.680   2.0065   0.0000   0.0000  ?   ?    40.702   2.5554  ?   ?    63.680   2.0065      ?      ? 
1 1 1    4   16   10 o   45.102   2.9774   0.0000   0.0000  ?   ?    20.497   2.6858  ?   ?    45.102   2.9774      ?      ? 
1 1 1    4   16   11 o  102.148   2.3318   0.0000   0.0000  ?   ?   105.000   4.7638  ?   ?   102.148   2.3318      ?      ? 
1 1 1    4   16   12 o   39.376   3.6098   0.0000   0.0000  ?   ?    15.775   2.8428  ?   ?    39.376   3.6098      ?      ? 
1 1 1    4   16   13 f   69.452   2.2671   0.0000   0.0000  ?   ?    48.649   3.1491  ?   ?    69.452   2.2671      ?      ? 
1 1 1    4   17    0 o   95.751   1.6029   88.375   2.6383   98.476   5.4742   85.318   3.0111   99.159   2.7603   92.343   1.6304 6.815941 3.205848 
1 1 1    4   17    1 f   60.536   1.7495   36.745   1.9102   36.573   3.5798   36.814   2.2586   60.420   2.9624   60.652   1.8619 -0.2326012 3.498946 
1 1 1    4   17    2 o  189.377   2.5900  359.231   8.1704  360.855   17.298  358.764   9.2695  189.481   4.5646  189.272   2.4487 0.2084808 5.179930 
1 1 1    4   17    3 o  115.744   1.6491  137.318   3.3967  127.229   6.3850  141.300   4.0115  112.667   2.8336  118.821   1.6880 -6.154129 3.298266 
1 1 1    4   17    4 o  184.606   2.3796  344.665   7.6499  336.627   15.075  347.452   8.8779  182.980   4.1193  186.232   2.3836 -3.252426 4.759248 
1 1 1    4   17    5 o   78.832   1.3483   63.126   1.9937   59.632   3.4367   64.899   2.4478   77.143   2.2275   80.522   1.5199 -3.378990 2.696657 
1 1 1    4   17    6 o  169.716   2.2262  295.151   6.5061  277.591   12.908  301.131   7.5329  166.075   3.8863  173.356   2.1727 -7.281250 4.452384 
1 1 1    4   17    7 o   38.793   1.6406   0.0000   0.0000  ?   ?    15.075   1.2728  ?   ?    38.793   1.6406      ?      ? 
1 1 1    4   17    8 o   59.601   2.1149   0.0000   0.0000  ?   ?    35.641   2.5210  ?   ?    59.601   2.1149      ?      ? 
1 1 1    4   17    9 o  102.625   2.2820   0.0000   0.0000  ?   ?   105.780   4.6837  ?   ?   102.625   2.2820      ?      ? 
1 1 1    4   17   10 o   65.033   3.5661   0.0000   0.0000  ?   ?    42.823   4.6383  ?   ?    65.033   3.5661      ?      ? 
1 1 1    4   17   11 o   45.246   3.1294   0.0000   0.0000  ?   ?    20.716   2.8318  ?   ?    45.246   3.1294      ?      ? 
1 1 1    4   17   12 o   96.355   2.3632   0.0000   0.0000  ?   ?    93.485   4.5541  ?   ?    96.355   2.3632      ?      ? 
1 1 1    4   17   13 o   88.719   2.1852   0.0000   0.0000  ?   ?    79.293   3.8774  ?   ?    88.719   2.1852      ?      ? 
1 1 1    4   18    0 o  123.928   1.8138  153.407   3.8420  154.727   7.8504  152.992   4.4056  124.219   3.1599  123.636   1.7817 0.5833740 3.627562 
1 1 1    4   18    1 o   74.959   1.5572   54.927   2.0293   58.984   4.1048   53.615   2.3345   76.723   2.6750   73.196   1.5947 3.527328 3.114318 
1 1 1    4   18    2 f   99.532   1.6528   97.312   2.7486  102.725   5.8677   95.791   3.1110  101.228   2.8982   97.836   1.5899 3.391739 3.305680 
1 1 1    4   18    3 o  130.443   1.7917  172.342   4.0520  166.860   8.0224  174.220   4.6948  128.964   3.1103  131.922   1.7794 -2.957611 3.583357 
1 1 1    4   18    4 o  155.221   2.0608  246.241   5.6451  232.218   10.800  251.512   6.6218  151.993   3.5527  158.449   2.0896 -6.456253 4.121651 
1 1 1    4   18    5 o  168.648   2.2298  288.932   6.4871  279.261   12.929  292.185   7.4993  166.546   3.8815  170.749   2.1960 -4.202560 4.459688 
1 1 1    4   18    6 o   37.887   1.7416   14.825   1.2753   12.407   1.9777   16.546   1.6684   35.145   2.8137   40.629   2.0533 -5.484268 3.483208 
1 1 1    4   18    7 o   57.476   1.4254   0.0000   0.0000  ?   ?    33.091   1.6386  ?   ?    57.476   1.4254      ?      ? 
1 1 1    4   18    8 o   76.390   1.9282   0.0000   0.0000  ?   ?    58.557   2.9459  ?   ?    76.390   1.9282      ?      ? 
1 1 1    4   18    9 o  101.456   2.2425   0.0000   0.0000  ?   ?   103.362   4.5503  ?   ?   101.456   2.2425      ?      ? 
1 1 1    4   18   10 o   57.579   3.8656   0.0000   0.0000  ?   ?    33.691   4.4515  ?   ?    57.579   3.8656      ?      ? 
1 1 1    4   18   11 o   94.807   2.2003   0.0000   0.0000  ?   ?    90.345   4.1721  ?   ?    94.807   2.2003      ?      ? 
1 1 1    4   18   12 o  100.024   2.4021   0.0000   0.0000  ?   ?   101.048   4.8054  ?   ?   100.024   2.4021      ?      ? 
1 1 1    4   18   13 o   47.074   4.3570   0.0000   0.0000  ?   ?    23.767   4.1020  ?   ?    47.074   4.3570      ?      ? 
1 1 1    4   19    0 o   50.528   2.0552   26.735   1.6927   23.642   3.5718   27.631   1.9222   48.518   3.6808   52.537   1.8294 -4.018768 4.110402 
1 1 1    4   19    1 o   95.910   1.6590   87.069   2.6180  101.257   5.8378   83.498   2.9291  100.482   2.9049   91.337   1.6035 9.145020 3.318059 
1 1 1    4   19    2 o   38.879   2.5087   14.575   1.6369   16.332   3.5187   14.090   1.8492   40.264   4.3695   37.493   2.4661 2.771511 5.017413 
1 1 1    4   19    3 f  108.074   1.6780  116.707   3.1137  117.808   6.3209  116.354   3.5779  108.344   2.9170  107.805   1.6594 0.5390701 3.356027 
1 1 1    4   19    4 o  149.966   2.1632  226.016   6.1402  225.314   10.541  226.376   7.5540  149.688   3.5211  150.245   2.5139 -0.5568390 4.326384 
1 1 1    4   19    5 o   97.098   1.5068   96.803   2.6124   89.319   4.8776   99.814   3.0936   94.350   2.5848   99.846   1.5492 -5.496658 3.013514 
1 1 1    4   19    6 o  153.638   2.0410  243.949   5.4827  224.081   10.559  251.284   6.4154  148.998   3.5433  158.277   2.0266 -9.279251 4.081935 
1 1 1    4   19    7 o   49.472   2.3465   0.0000   0.0000  ?   ?    24.579   2.3217  ?   ?    49.472   2.3465      ?      ? 
1 1 1    4   19    8 o   49.315   3.5060   0.0000   0.0000  ?   ?    24.563   3.4580  ?   ?    49.315   3.5060      ?      ? 
1 1 1    4   19    9 o   94.506   2.2092   0.0000   0.0000  ?   ?    89.747   4.1756  ?   ?    94.506   2.2092      ?      ? 
1 1 1    4   19   10 o   11.888   5.7290   0.0000   0.0000  ?   ?   -5.8045   4.0459  ?   ?    11.888   5.7290      ?      ? 
1 1 1    4   19   11 o   46.378   2.8927   0.0000   0.0000  ?   ?    21.745   2.6831  ?   ?    46.378   2.8927      ?      ? 
1 1 1    4   19   12 o   25.865   5.7928   0.0000   0.0000  ?   ?    7.3044   2.9216  ?   ?    25.865   5.7928      ?      ? 
1 1 1    4   20    0 o  140.563   1.9942  194.136   4.7540  206.022   9.9438  190.614   5.4126  143.174   3.4726  137.952   1.9618 5.221939 3.988449 
1 1 1    4   20    1 o  109.646   1.6495  120.017   3.1806  121.531   6.2322  119.484   3.6985  110.051   2.8315  109.241   1.6928 0.8097763 3.298952 
1 1 1    4   20    2 o  121.901   1.7241  148.481   3.6911  150.101   7.2441  147.913   4.2897  122.270   2.9623  121.533   1.7648 0.7375412 3.448189 
1 1 1    4   20    3 o  139.033   1.9968  199.072   4.6959  184.324   9.5248  203.808   5.3975  135.412   3.5170  142.653   1.8918 -7.241226 3.993513 
1 1 1    4   20    4 o  106.126   1.6292  115.963   2.9761  106.979   5.8794  119.058   3.4508  103.210   2.8483  109.041   1.5823 -5.831520 3.258306 
1 1 1    4   20    5 o  119.382   1.6795  145.491   3.5155  138.077   6.8041  148.191   4.1061  117.154   2.9039  121.610   1.6882 -4.455635 3.358990 
1 1 1    4   20    6 o   68.505   1.2465   47.449   1.6612   45.195   2.6455   48.917   2.1345   67.130   1.9704   69.880   1.5272 -2.749840 2.492989 
1 1 1    4   20    7 o   18.054   4.1946   0.0000   0.0000  ?   ?    3.4411   1.4870  ?   ?    18.054   4.1946      ?      ? 
1 1 1    4   20    8 o   22.515   6.5996   0.0000   0.0000  ?   ?    5.3747   3.1620  ?   ?    22.515   6.5996      ?      ? 
1 1 1    4   20    9 o   93.471   2.1955   0.0000   0.0000  ?   ?    87.836   4.1044  ?   ?    93.471   2.1955      ?      ? 
1 1 1    4   20   10 o   74.651   3.3722   0.0000   0.0000  ?   ?    56.394   5.0348  ?   ?    74.651   3.3722      ?      ? 
1 1 1    4   20   11 o   33.701   3.7841   0.0000   0.0000  ?   ?    11.624   2.5505  ?   ?    33.701   3.7841      ?      ? 
1 1 1    4   20   12 o   54.837   2.8586   0.0000   0.0000  ?   ?    30.548   3.1351  ?   ?    54.837   2.8586      ?      ? 
1 1 1    4   21    0 o   39.121   2.5758   17.621   1.6487   11.361   3.1355   20.013   1.9384   33.550   4.6728   44.691   2.1686 -11.14061 5.151533 
1 1 1    4   21    1 o  107.834   1.7615  118.128   3.1364  113.838   6.6526  119.354   3.5565  106.479   3.1239  109.189   1.6286 -2.710114 3.522913 
1 1 1    4   21    2 o  118.902   1.7911  141.906   3.6184  141.559   7.4356  142.014   4.1419  118.716   3.1317  119.088   1.7390 -0.3724670 3.582118 
1 1 1    4   21    3 o  124.617   1.7420  157.988   3.8120  151.461   7.3808  160.362   4.4517  122.722   3.0071  126.511   1.7594 -3.789139 3.483996 
1 1 1    4   21    4 o   85.548   1.4581   73.156   2.2225   73.990   4.2646   72.845   2.6041   85.821   2.4846   85.275   1.5269 0.5451202 2.916270 
1 1 1    4   21    5 o   45.193   1.7948   23.115   1.4298   13.305   2.3026   29.271   1.8241   36.340   3.1681   54.045   1.6875 -17.70512 3.589506 
1 1 1    4   21    6 o  111.428   1.6626  126.647   3.5983  116.459   5.6919  133.430   4.6440  107.564   2.6458  115.293   2.0140 -7.729103 3.325158 
1 1 1    4   21    7 o   38.522   2.5786   0.0000   0.0000  ?   ?    14.919   1.9867  ?   ?    38.522   2.5786      ?      ? 
1 1 1    4   21    8 f   81.671   2.3831   0.0000   0.0000  ?   ?    67.057   3.8926  ?   ?    81.671   2.3831      ?      ? 
1 1 1    4   21    9 o  139.419   2.6042   0.0000   0.0000  ?   ?   195.971   7.2615  ?   ?   139.419   2.6042      ?      ? 
1 1 1    4   21   10 o   53.504   2.5903   0.0000   0.0000  ?   ?    28.879   2.7718  ?   ?    53.504   2.5903      ?      ? 
1 1 1    4   21   11 o   37.256   4.0970   0.0000   0.0000  ?   ?    14.267   3.0527  ?   ?    37.256   4.0970      ?      ? 
1 1 1    4   22    0 o   73.171   1.6413   55.135   2.1385   50.575   4.0034   56.955   2.5296   70.939   2.8217   75.402   1.6774 -4.462761 3.282639 
1 1 1    4   22    1 f   47.630   1.8978   23.089   1.6295   22.101   3.0239   23.494   1.9344   46.852   3.2270   48.407   1.9981 -1.554977 3.795531 
1 1 1    4   22    2 f   17.132   4.0290   2.8479   1.5848   2.8086   2.5752   2.8718   2.0107   17.391   6.0412   16.873   5.3326 0.5183868 8.058084 
1 1 1    4   22    3 o   26.413   3.0207   6.3575   1.4647   9.0023   2.8389   5.3981   1.7098   29.723   4.7755   23.103   3.7005 6.620674 6.041466 
1 1 1    4   22    4 o   94.300   1.4576   90.055   2.4796   87.220   4.6114   91.209   2.9409   93.180   2.4745   95.419   1.5411 -2.239021 2.915114 
1 1 1    4   22    5 o   89.532   1.3784   81.572   2.2859   77.406   4.0385   83.536   2.7729   87.763   2.3008   91.300   1.5186 -3.536156 2.756730 
1 1 1    4   22    6 f   15.148   3.4589   2.2786   1.1834   2.3478   1.5378   2.1781   1.8531   15.164   4.6388   15.132   5.1321 0.3162479E-01 6.917842 
1 1 1    4   22    7 o   92.215   1.5765   87.754   2.6967   79.099   4.6824   92.049   3.2986   88.629   2.6416   95.800   1.7216 -7.171097 3.153086 
1 1 1    4   22    8 o   59.897   2.7941   0.0000   0.0000  ?   ?    36.201   3.3471  ?   ?    59.897   2.7941      ?      ? 
1 1 1    4   22    9 o   88.247   2.3851   0.0000   0.0000  ?   ?    78.371   4.2095  ?   ?    88.247   2.3851      ?      ? 
1 1 1    4   22   10 o   22.230   6.3241   0.0000   0.0000  ?   ?    5.4285   2.9461  ?   ?    22.230   6.3241      ?      ? 
1 1 1    4   22   11 o   77.195   2.4684   0.0000   0.0000  ?   ?    60.239   3.8110  ?   ?    77.195   2.4684      ?      ? 
1 1 1    4   23    0 o  110.086   1.6662  120.747   3.2239  123.859   6.3400  119.662   3.7441  110.915   2.8580  109.256   1.7134 1.658188 3.332313 
1 1 1    4   23    1 o   52.053   1.7219   26.467   1.5967   28.904   3.1197   25.602   1.8586   53.577   2.9114   50.528   1.8392 3.048885 3.443712 
1 1 1    4   23    2 o  118.767   1.7168  142.582   3.5478  139.825   7.0063  143.532   4.1143  117.861   2.9723  119.673   1.7190 -1.812813 3.433542 
1 1 1    4   23    3 o   68.492   1.3554   47.018   1.7509   47.169   3.0325   46.942   2.1445   68.539   2.2123   68.444   1.5666 0.9567261E-01 2.710784 
1 1 1    4   23    4 o  100.308   1.5168  101.749   2.6926   99.512   5.1772  102.578   3.1526   99.447   2.6030  101.168   1.5581 -1.721245 3.033674 
1 1 1    4   23    5 o  131.872   1.8247  177.118   4.3983  169.073   7.9666  180.646   5.2751  129.544   3.0749  134.200   1.9654 -4.655243 3.649323 
1 1 1    4   23    6 f  102.572   1.7276  105.778   3.1890  106.010   6.0043  105.687   3.7638  102.515   2.9285  102.629   1.8337 -0.1138458 3.455240 
1 1 1    4   23    7 o   88.375   1.5361   82.324   2.4490   69.344   4.3755   88.245   2.9554   82.944   2.6376   93.806   1.5752 -10.86199 3.072184 
1 1 1    4   23    8 o   14.534   6.0866   0.0000   0.0000  ?   ?    0.5408   2.9735  ?   ?    14.534   6.0866      ?      ? 
1 1 1    4   23    9 o   81.564   2.3987   0.0000   0.0000  ?   ?    66.998   3.9130  ?   ?    81.564   2.3987      ?      ? 
1 1 1    4   23   10 o   83.551   2.4174   0.0000   0.0000  ?   ?    70.471   4.0395  ?   ?    83.551   2.4174      ?      ? 
1 1 1    4   24    0 f   39.012   2.2556   14.897   1.5644   16.361   3.0689   14.383   1.8184   40.194   3.8177   37.830   2.4034 2.363991 4.511182 
1 1 1    4   24    1 f   83.020   1.4988   68.481   2.2661   70.972   4.2180   67.470   2.6868   84.002   2.5107   82.039   1.6375 1.962799 2.997505 
1 1 1    4   24    2 o   67.451   1.5104   44.632   1.7648   47.818   3.5857   43.613   2.0274   68.935   2.6008   65.968   1.5366 2.966682 3.020814 
1 1 1    4   24    3 o   30.532   2.4656   8.9768   1.4083   10.660   2.5675   8.2523   1.6843   32.440   3.9573   28.624   2.9421 3.815973 4.931168 
1 1 1    4   24    4 o  109.865   1.6305  122.659   3.3074  117.442   5.8915  125.059   3.9965  108.045   2.7264  111.685   1.7892 -3.639977 3.261083 
1 1 1    4   24    5 o   63.294   1.4896   40.714   1.8311   38.151   2.9146   42.385   2.3536   61.593   2.3660   64.996   1.8105 -3.403824 2.979275 
1 1 1    4   24    6 o   73.184   1.7171   55.582   2.3140   49.464   4.0554   58.536   2.8178   70.004   2.8965   76.364   1.8450 -6.359863 3.434222 
1 1 1    4   24    7 o   42.423   2.2875   0.0000   0.0000  ?   ?    18.110   1.9409  ?   ?    42.423   2.2875      ?      ? 
1 1 1    4   24    8 o   71.690   2.5029   0.0000   0.0000  ?   ?    51.832   3.5887  ?   ?    71.690   2.5029      ?      ? 
1 1 1    4   24    9 o   18.777   6.4285   0.0000   0.0000  ?   ?    3.5714   2.9076  ?   ?    18.777   6.4285      ?      ? 
1 1 1    4   24   10 o   17.812   6.3171   0.0000   0.0000  ?   ?    3.1931   2.8286  ?   ?    17.812   6.3171      ?      ? 
1 1 1    4   25    0 o  121.042   1.7190  146.184   3.6379  149.336   7.2052  145.105   4.2146  121.773   2.9584  120.311   1.7515 1.462852 3.438057 
1 1 1    4   25    1 o   81.157   1.4722   65.839   2.1951   66.731   4.0032   65.455   2.6249   81.494   2.4561   80.820   1.6239 0.6747665 2.944428 
1 1 1    4   25    2 o   48.682   1.8583   24.290   1.5566   22.926   3.0940   24.752   1.8012   47.679   3.2446   49.686   1.8126 -2.006378 3.716596 
1 1 1    4   25    3 o   71.531   1.5725   51.795   2.1343   50.163   3.6176   52.666   2.6433   70.605   2.5619   72.456   1.8241 -1.850990 3.144907 
1 1 1    4   25    4 o   36.028   2.1754   13.152   1.5526   12.664   2.3386   13.536   2.0761   35.404   3.3028   36.652   2.8321 -1.248745 4.350767 
1 1 1    4   25    5 o   69.302   1.6659   49.021   2.1530   46.386   3.7517   50.315   2.6289   67.810   2.7663   70.793   1.8568 -2.982742 3.331702 
1 1 1    4   25    6 o   35.764   2.7125   14.374   1.7386   9.0187   2.8078   17.704   2.2142   29.630   4.7381   41.899   2.6423 -12.26865 5.425047 
1 1 1    4   25    7 o   24.609   2.9355   6.1450   1.4001   7.1351   2.2126   5.4838   1.8080   26.395   4.1913   22.822   4.1110 3.572985 5.870939 
1 1 1    4   25    8 o   95.420   2.2172   0.0000   0.0000  ?   ?    91.812   4.2313  ?   ?    95.420   2.2172      ?      ? 
1 1 1    4   25    9 o   22.781   6.2602   0.0000   0.0000  ?   ?    5.6835   2.9389  ?   ?    22.781   6.2602      ?      ? 
1 1 1    4   26    0 o   74.939   1.4592   54.356   1.9652   61.073   3.8095   51.920   2.2941   77.914   2.4447   71.963   1.5939 5.950874 2.918368 
1 1 1    4   26    1 o  105.927   1.6522  115.643   3.0708  106.895   5.8931  118.903   3.5979  102.963   2.8618  108.892   1.6520 -5.929428 3.304392 
1 1 1    4   26    2 o   27.421   3.1683   6.8578   1.5993   12.117   2.8263   4.3805   1.9398   34.536   4.0919   20.307   4.8384 14.22956 6.336639 
1 1 1    4   26    3 o   38.400   1.9295   14.822   1.4710   15.159   2.2299   14.562   1.9572   38.770   2.8758   38.030   2.5733 0.7397194 3.858977 
1 1 1    4   26    4 o   36.949   2.1717   13.780   1.5993   14.057   2.3719   13.548   2.1658   37.275   3.1816   36.623   2.9569 0.6520233 4.343432 
1 1 1    4   26    5 o   36.412   2.4711   13.632   1.7062   12.845   2.8708   14.061   2.1216   35.502   4.0431   37.323   2.8422 -1.820438 4.942145 
1 1 1    4   26    6 o   26.041   3.3193   7.0927   1.6607   7.1265   2.5952   7.0693   2.1611   25.796   5.2127   26.285   4.1108 -0.4896660 6.638595 
1 1 1    4   26    7 o   76.647   1.5467   60.147   2.1548   56.876   3.9290   61.555   2.5770   75.006   2.6191   78.287   1.6458 -3.281334 3.093322 
1 1 1    4   26    8 o   56.345   2.8343   0.0000   0.0000  ?   ?    32.147   3.1940  ?   ?    56.345   2.8343      ?      ? 
1 1 1    4   27    0 o   66.369   1.6472   41.965   1.9132   49.237   3.9040   39.666   2.1949   69.864   2.7940   62.874   1.7455 6.989773 3.294424 
1 1 1    4   27    1 o   56.048   1.7924   30.400   1.8733   35.088   3.4197   28.389   2.2392   58.950   2.9006   53.146   2.1066 5.804020 3.584854 
1 1 1    4   27    2 o   50.702   1.8590   25.879   1.7475   26.002   3.1267   25.823   2.1073   50.714   3.0827   50.690   2.0786 0.2393723E-01 3.718033 
1 1 1    4   27    3 o   84.418   1.6265   73.769   2.5429   66.088   4.4191   77.572   3.1093   80.928   2.7303   87.908   1.7685 -6.979805 3.253018 
1 1 1    4   27    4 o  102.681   1.7828  104.973   3.1706  108.486   6.3852  103.823   3.6528  103.641   3.0804  101.721   1.7955 1.919167 3.565521 
1 1 1    4   27    5 o   47.067   2.0621   22.259   1.8518   22.915   3.1487   21.912   2.2896   47.516   3.3133   46.619   2.4557 0.8969154 4.124138 
1 1 1    4   27    6 o   28.302   2.7554   8.0477   1.5406   10.046   2.3555   6.5539   2.0367   31.335   3.7585   25.268   4.0302 6.067709 5.510740 
1 1 1    4   27    7 o   51.022   1.8254   27.401   1.7005   23.501   2.9897   29.265   2.0676   48.106   3.1074   53.938   1.9166 -5.832172 3.650898 
1 1 1    4   27    8 o   47.625   4.7359   0.0000   0.0000  ?   ?    24.804   4.5110  ?   ?    47.625   4.7359      ?      ? 
1 1 1    4   28    0 o   98.566   1.5460   96.204   2.6724  100.819   5.3003   94.631   3.0946   99.999   2.6502   97.134   1.5929 2.864548 3.092078 
1 1 1    4   28    1 o   36.916   2.4747   13.102   1.7220   15.947   3.1037   11.837   2.0698   39.599   3.9189   34.233   3.0231 5.366447 4.949450 
1 1 1    4   28    2 o  140.681   2.0301  195.879   5.0370  207.678   9.9253  191.786   5.8458  143.202   3.4655  138.160   2.1156 5.042175 4.060219 
1 1 1    4   28    3 o   21.662   4.4750   4.4127   1.8713   6.8444   3.6870   3.5689   2.1718   24.948   7.0675   18.376   5.4912 6.571648 8.949993 
1 1 1    4   28    4 o   67.227   1.8083   45.663   2.1348   45.332   4.1675   45.781   2.4857   66.932   3.1132   67.521   1.8407 -0.5889053 3.616666 
1 1 1    4   28    5 o   21.370   3.8043   5.0839   1.6076   4.2931   2.6110   5.5667   2.0401   19.945   6.0332   22.795   4.6359 -2.849806 7.608595 
1 1 1    4   28    6 o   60.767   1.5977   39.031   1.7732   32.509   3.0887   42.238   2.1657   56.685   2.7244   64.848   1.6698 -8.163177 3.195419 
1 1 1    4   28    7 o   19.908   4.0583   4.3561   1.8182   2.2915   2.4819   6.7476   2.6712   15.566   5.8618   24.250   5.6141 -8.683184 8.116586 
1 1 1    4   29    0 o   31.908   2.6817   10.292   1.6708   10.753   2.6938   10.004   2.1301   32.425   4.1539   31.391   3.3928 1.033304 5.363382 
1 1 1    4   29    1 o   37.264   2.5523   13.535   1.8417   16.435   3.1113   11.971   2.2851   40.165   3.8732   34.362   3.3250 5.802551 5.104602 
1 1 1    4   29    2 f   39.944   1.9353   15.778   1.5139   17.695   2.4515   14.597   1.9247   41.836   2.9299   38.051   2.5291 3.785019 3.870523 
1 1 1    4   29    3 o   26.986   3.9402   7.5372   1.8516   8.3761   3.6960   7.2561   2.1395   27.392   6.7752   26.579   4.0248 0.8131161 7.880487 
1 1 1    4   29    4 o   46.317   2.2661   21.884   1.9225   21.672   3.4972   21.975   2.3015   45.995   3.8017   46.639   2.4673 -0.6436119 4.532147 
1 1 1    4   29    5 o   47.023   1.8946   22.237   1.7117   22.774   2.8624   21.938   2.1356   47.394   3.0198   46.652   2.2889 0.7418480 3.789263 
1 1 1    4   30    0 o   84.754   1.6514   72.232   2.4517   73.079   4.8262   71.937   2.8463   84.898   2.8423   84.610   1.6820 0.2883835 3.302731 
1 1 1    4   30    1 o   38.565   2.1944   15.519   1.6320   13.324   2.5653   17.012   2.1152   36.116   3.5514   41.014   2.5786 -4.897392 4.388832 
1 1 1    4   30    2 f   27.482   3.3272   7.0416   1.5753   10.027   3.2564   6.1295   1.8000   30.480   5.5470   24.484   3.6758 5.996428 6.654382 
1 1 1    4   30    3 o   33.114   3.3545   11.582   1.8529   11.296   3.6818   11.678   2.1443   32.313   5.9176   33.914   3.1613 -1.601795 6.709078 
1 1 1    4   30    4 o   38.638   2.4292   15.350   1.7533   15.122   3.0717   15.460   2.1352   38.256   4.0147   39.019   2.7361 -0.7626572 4.858422 
1 1 1    4   31    0 o   24.221   3.4017   6.3028   1.5737   5.7560   2.5147   6.6548   2.0176   22.975   5.5311   25.466   3.9614 -2.491438 6.803335 
1 1 1    4   31    1 o   82.556   1.9736   68.381   2.5787   70.432   5.8726   67.891   2.8702   82.952   3.5397   82.161   1.7467 0.7911530 3.947241 
1 1 1    4   31    2 f   65.829   1.9318   42.476   2.0056   47.265   4.6682   41.393   2.2210   67.598   3.4529   64.060   1.7335 3.538017 3.863650 
1 1 1    5    0    0 o   7.5911   3.7307  -2.2392   1.8821  -0.7723   2.7115  -3.6030   2.6144   8.6949   5.8212   6.4872   4.6676 0.000000 0.000000 
1 1 1    5    0    1 o  100.989   1.7541  102.633   3.5237   96.591   5.1194  108.072   4.8573   98.135   2.6125  103.843   2.3414 0.000000 0.000000 
1 1 1    5    0    2 o  203.389   3.0416  415.087   12.360  411.377   17.379  418.883   17.580  202.470   4.2962  204.309   4.3066 0.000000 0.000000 
1 1 1    5    0    3 o   24.385   4.0313   8.3500   1.5826   3.8308   2.6255   10.929   1.9834   16.158   7.4460   32.612   3.0924 0.000000 0.000000 
1 1 1    5    0    4 o   27.252   3.6796   8.1085   1.7899   9.2366   2.6320   7.1379   2.4414   29.475   4.7822   25.028   5.5935 0.000000 0.000000 
1 1 1    5    0    5 o  185.242   2.8387  344.024   10.504  335.532   14.772  352.710   14.940  182.923   4.0420  187.561   3.9867 0.000000 0.000000 
1 1 1    5    0    6 o  259.233   4.0794  675.271   21.116  656.348   30.030  693.779   29.699  255.612   5.8810  262.854   5.6552 0.000000 0.000000 
1 1 1    5    0    7 o   33.723   3.6169   11.775   2.3899   11.775   2.3899   11.775   2.3899   33.723   3.6169   33.723   3.6169 0.000000 0.000000 
1 1 1    5    0    8 o   49.502   2.5220   24.715   2.4831   24.715   2.4831   24.715   2.4831   49.502   2.5220   49.502   2.5220 0.000000 0.000000 
1 1 1    5    0    9 o   23.826   5.8812   6.6439   2.4237   6.6439   2.4237   6.6439   2.4237   23.826   5.8812   23.826   5.8812 0.000000 0.000000 
1 1 1    5    0   10 o   16.086   6.2849   3.5715   1.9236   3.5715   1.9236   3.5715   1.9236   16.086   6.2849   16.086   6.2849 0.000000 0.000000 
1 1 1    5    0   11 o  121.511   2.1912  148.072   5.3213  148.072   5.3213  148.072   5.3213  121.511   2.1912  121.511   2.1912 0.000000 0.000000 
1 1 1    5    0   12 o   78.466   1.8317   61.752   2.8710   61.752   2.8710   61.752   2.8710   78.466   1.8317   78.466   1.8317 0.000000 0.000000 
1 1 1    5    0   13 o   54.971   1.9208   30.390   2.1061   30.390   2.1061   30.390   2.1061   54.971   1.9208   54.971   1.9208 0.000000 0.000000 
1 1 1    5    0   14 o   71.098   2.2431   50.875   3.1826   50.875   3.1826   50.875   3.1826   71.098   2.2431   71.098   2.2431 0.000000 0.000000 
1 1 1    5    0   15 o   37.006   3.2288   14.112   2.3550   14.112   2.3550   14.112   2.3550   37.006   3.2288   37.006   3.2288 0.000000 0.000000 
1 1 1    5    1    0 o  136.288   1.5831  186.001   4.3010  185.764   6.3428  186.203   5.8518  136.201   2.3285  136.376   2.1455 -0.1751099 3.166203 
1 1 1    5    1    1 o   64.448   1.2031   41.607   1.5446   42.051   2.0989   41.083   2.2812   64.825   1.6189   64.070   1.7802 0.7549057 2.406218 
1 1 1    5    1    2 o  209.544   2.2110  440.123   9.2651  447.797   13.098  432.436   13.108  211.376   3.0982  207.711   3.1554 3.665756 4.422090 
1 1 1    5    1    3 o   25.287   2.2661   6.4790   1.1231   8.0276   1.5980   4.9671   1.5789   28.312   2.8221   22.262   3.5463 6.050978 4.532150 
1 1 1    5    1    4 o   60.970   1.1129   37.089   1.3546   38.801   1.9898   35.611   1.8493   62.277   1.5975   59.663   1.5498 2.614101 2.225732 
1 1 1    5    1    5 o  307.521   3.3003  948.979   20.298  949.796   28.775  948.169   28.637  307.651   4.6765  307.391   4.6581 0.2592773 6.600587 
1 1 1    5    1    6 o  121.443   1.6306  150.586   3.5055  141.212   6.6671  154.167   4.1211  118.752   2.8071  124.135   1.6599 -5.382759 3.261189 
1 1 1    5    1    7 o  140.350   1.6987  197.021   4.7657  205.171   6.8576  189.409   6.6279  143.155   2.3952  137.545   2.4093 5.609741 3.397314 
1 1 1    5    1    8 o   60.598   1.5433   36.772   1.8699   36.958   2.6165   36.578   2.6733   60.756   2.1533   60.441   2.2115 0.3151588 3.086667 
1 1 1    5    1    9 o   76.014   1.4116   58.115   2.1302   55.667   3.1739   60.121   2.8735   74.544   2.1289   77.485   1.8542 -2.941353 2.823166 
1 1 1    5    1   10 o  134.775   1.6574  182.173   4.4652  186.449   6.2701  177.772   6.3605  136.387   2.2986  133.163   2.3882 3.223526 3.314729 
1 1 1    5    1   11 o  100.665   1.4016  101.646   2.8218  100.867   3.9890  102.427   3.9923  100.277   1.9890  101.052   1.9754 -0.7746582 2.803236 
1 1 1    5    1   12 o  105.309   1.4021  111.255   2.9526  109.112   4.1744  113.400   4.1769  104.291   2.0013  106.327   1.9642 -2.036057 2.804147 
1 1 1    5    1   13 o   33.453   1.9343   11.354   1.2843   10.589   1.8972   12.001   1.7449   32.387   2.9290   34.520   2.5273 -2.133945 3.868646 
1 1 1    5    1   14 o   95.040   1.4013   91.105   2.6373   88.656   3.9916   93.003   3.5133   93.863   2.1263   96.216   1.8258 -2.352509 2.802588 
1 1 1    5    1   15 o   42.879   2.1401   18.803   1.8183   16.307   2.6163   21.134   2.5289   40.054   3.2659   45.703   2.7666 -5.649082 4.280250 
1 1 1    5    2    0 o  101.536   1.2722  103.143   2.5828  101.675   3.6030  104.695   3.7045  100.793   1.7873  102.278   1.8110 -1.484955 2.544447 
1 1 1    5    2    1 o  118.400   1.4186  140.065   3.3490  137.162   4.5414  143.525   4.9585  117.062   1.9397  119.738   2.0705 -2.676414 2.837204 
1 1 1    5    2    2 o  210.680   2.3439  445.272   9.8313  441.675   14.585  448.269   13.310  209.874   3.4747  211.486   3.1467 -1.612778 4.687729 
1 1 1    5    2    3 o   43.098   1.3595   18.392   1.1656   21.052   1.7510   16.276   1.5619   45.867   1.9088   40.330   1.9364 5.537380 2.719033 
1 1 1    5    2    4 o  167.690   1.8455  281.669   6.1862  288.186   8.6832  274.952   8.8155  169.665   2.5589  165.716   2.6598 3.948792 3.690913 
1 1 1    5    2    5 o   82.276   1.2176   67.762   2.0018   66.789   2.8817   68.670   2.7827   81.704   1.7635   82.848   1.6794 -1.144478 2.435249 
1 1 1    5    2    6 o  142.655   1.8503  204.596   4.6539  201.940   9.0263  205.558   5.4315  141.982   3.1787  143.329   1.8948 -1.346725 3.700574 
1 1 1    5    2    7 o  270.787   2.9682  735.405   16.062  725.352   22.216  746.415   23.250  268.864   4.1315  272.710   4.2628 -3.845764 5.936372 
1 1 1    5    2    8 o  194.314   2.2521  378.618   8.7523  377.849   12.373  379.387   12.382  194.116   3.1871  194.512   3.1829 -0.3954926 4.504237 
1 1 1    5    2    9 o  168.279   2.0045  284.116   6.7451  277.248   9.5268  291.018   9.5513  166.234   2.8655  170.324   2.8039 -4.090179 4.009068 
1 1 1    5    2   10 o  138.755   1.6851  193.111   4.6719  194.957   6.4860  191.120   6.7353  139.454   2.3255  138.057   2.4393 1.396255 3.370190 
1 1 1    5    2   11 o   45.224   1.7516   20.512   1.5768   23.393   2.2837   17.887   2.1798   48.263   2.3659   42.185   2.5836 6.077850 3.503190 
1 1 1    5    2   12 o   29.868   2.5367   8.9951   1.5118   8.1679   2.0933   9.8969   2.1856   28.427   3.6818   31.309   3.4904 -2.881422 5.073322 
1 1 1    5    2   13 o   17.504   3.2956   3.1488   1.2492   4.8316   1.8065   1.6067   1.7293   21.378   4.3761   13.630   4.9288 7.747735 6.591121 
1 1 1    5    2   14 o   23.486   3.3579   5.2346   1.5266   8.9440   2.5731   3.2195   1.8965   29.521   4.3581   17.451   5.1097 12.06953 6.715789 
1 1 1    5    2   15 o   63.051   1.6605   40.096   2.0925   38.218   2.9472   42.004   2.9715   61.552   2.3941   64.549   2.3017 -2.997772 3.321090 
1 1 1    5    3    0 f   17.450   3.2273   3.1811   1.1405   2.9685   1.6582   3.3719   1.5711   16.938   4.7209   17.962   4.4018 -1.024115 6.454637 
1 1 1    5    3    1 o  102.784   1.2603  105.760   2.5900  107.810   3.6419  103.663   3.6839  103.793   1.7544  101.775   1.8098 2.018105 2.520626 
1 1 1    5    3    2 o  340.597   3.5668  1166.64   24.291  1149.31   34.542  1183.60   34.167  338.069   5.1087  343.124   4.9788 -5.054474 7.133547 
1 1 1    5    3    3 o  139.294   1.5934  194.215   4.4382  198.333   6.2812  190.109   6.2720  140.770   2.2310  137.818   2.2755 2.951859 3.186718 
1 1 1    5    3    4 o   34.447   2.0429   12.027   1.3386   11.404   2.2450   12.370   1.6674   33.738   3.3271   35.155   2.3716 -1.417114 4.085825 
1 1 1    5    3    5 o   42.552   1.6356   17.321   1.3482   21.379   2.2790   15.136   1.6721   46.214   2.4657   38.890   2.1498 7.324188 3.271278 
1 1 1    5    3    6 o  187.019   2.3785  356.176   7.8651  338.141   15.032  362.973   9.2291  183.617   4.0934  190.421   2.4233 -6.803604 4.756969 
1 1 1    5    3    7 o  254.990   3.3693  657.029   16.475  639.044   27.327  667.299   20.650  252.066   5.4207  257.915   4.0032 -5.849319 6.738651 
1 1 1    5    3    8 o  318.361   3.5091  1020.50   22.287  1020.23   30.466  1020.80   32.690  318.392   4.7843  318.329   5.1346 0.6353760E-01 7.018108 
1 1 1    5    3    9 o   41.202   1.8784   17.350   1.5175   19.456   2.0424   14.755   2.2673   44.060   2.3177   38.343   2.9566 5.716812 3.756751 
1 1 1    5    3   10 o   88.092   1.4265   77.976   2.5004   80.178   3.3981   75.377   3.6925   89.462   1.8992   86.722   2.1289 2.740028 2.852918 
1 1 1    5    3   11 o  109.674   1.4204  120.652   3.1152  118.504   4.4024  122.807   4.4088  108.694   2.0252  110.655   1.9921 -1.960869 2.840761 
1 1 1    5    3   12 f   40.099   1.8175   16.406   1.4236   17.482   1.8627   14.895   2.2073   41.729   2.2319   38.468   2.8690 3.260509 3.634947 
1 1 1    5    3   13 o   51.689   1.4111   26.923   1.4542   25.199   2.0930   28.533   2.0220   50.072   2.0900   53.306   1.8966 -3.233654 2.822253 
1 1 1    5    3   14 o   39.211   2.0366   15.655   1.5445   15.111   2.5039   15.988   1.9623   38.600   3.2434   39.823   2.4638 -1.222919 4.073107 
1 1 1    5    3   15 o   20.603   4.0211   4.6247   1.7239   3.9403   2.5302   5.2177   2.3552   19.270   5.9616   21.937   5.3979 -2.666847 8.042237 
1 1 1    5    4    0 o  103.126   1.2562  106.307   2.5895  102.519   3.5897  110.416   3.7390  101.213   1.7733  105.039   1.7798 -3.825722 2.512456 
1 1 1    5    4    1 o  124.242   1.4152  154.599   3.5144  158.983   4.9358  150.091   5.0051  126.032   1.9581  122.452   2.0437 3.579773 2.830370 
1 1 1    5    4    2 o  227.358   2.5422  518.795   11.517  525.128   15.682  511.381   16.969  228.893   3.4256  225.824   3.7570 3.068680 5.084333 
1 1 1    5    4    3 o  175.006   2.0104  306.471   7.0160  303.822   9.5431  309.588   10.350  174.192   2.7393  175.820   2.9434 -1.627670 4.020855 
1 1 1    5    4    4 o  103.354   1.3192  106.789   2.7256  110.945   3.9180  102.892   3.7942  105.301   1.8604  101.407   1.8708 3.893959 2.638332 
1 1 1    5    4    5 o  197.226   2.4067  389.097   8.3752  391.193   16.299  388.345   9.7627  197.492   4.1264  196.959   2.4784 0.5330658 4.813453 
1 1 1    5    4    6 o  212.673   2.6719  454.545   9.9225  451.233   19.557  455.693   11.515  212.017   4.6121  213.330   2.6988 -1.313141 5.343709 
1 1 1    5    4    7 o  164.622   2.1196  272.728   6.1358  268.833   11.945  274.124   7.1514  163.751   3.6473  165.492   2.1607 -1.741409 4.239215 
1 1 1    5    4    8 o  120.073   1.4984  144.211   3.5778  142.990   4.8001  145.737   5.3666  119.509   2.0083  120.636   2.2243 -1.126579 2.996760 
1 1 1    5    4    9 o   69.944   1.3485   48.385   1.8433   46.278   2.3450   51.793   2.9819   67.985   1.7246   71.902   2.0736 -3.916916 2.697077 
1 1 1    5    4   10 o  101.367   1.3776  103.071   2.7889  105.167   3.8666  100.799   4.0265  102.448   1.8871  100.285   2.0075 2.163406 2.755223 
1 1 1    5    4   11 o   59.730   1.5210   35.688   1.7684   35.319   2.2497   36.284   2.8606   59.351   1.8953   60.110   2.3794 -0.7595863 3.042033 
1 1 1    5    4   12 o   98.041   1.3357   96.341   2.6169   95.107   3.6173   97.697   3.7904   97.387   1.8572   98.695   1.9203 -1.307541 2.671423 
1 1 1    5    4   13 o  110.092   1.4941  121.816   3.2773  122.013   4.8520  121.650   4.4443  110.150   2.2025  110.035   2.0195 0.1148529 2.988185 
1 1 1    5    4   14 o   74.567   1.3419   55.469   1.9822   58.569   3.0531   53.211   2.6061   76.336   1.9998   72.797   1.7899 3.538857 2.683834 
1 1 1    5    4   15 o   32.406   2.7331   10.415   1.7342   7.9250   2.2582   13.995   2.7076   27.791   4.0628   37.021   3.6569 -9.229280 5.466248 
1 1 1    5    5    0 o   94.845   1.2804   89.943   2.4182   89.174   3.2646   90.879   3.5996   94.399   1.7291   95.291   1.8888 -0.8918304 2.560730 
1 1 1    5    5    1 o   52.938   1.5265   28.077   1.6138   26.300   2.2806   29.860   2.2839   51.257   2.2247   54.619   2.0908 -3.361988 3.053001 
1 1 1    5    5    2 o   95.411   1.2899   91.188   2.4579   96.514   3.4691   85.818   3.4830   98.214   1.7661   92.609   1.8805 5.605423 2.579798 
1 1 1    5    5    3 o  130.509   1.5330  170.439   3.9995  171.318   5.7510  169.616   5.5658  130.833   2.1978  130.185   2.1377 0.6484070 3.065958 
1 1 1    5    5    4 o  128.209   1.4966  164.436   3.8368  167.006   5.4935  161.988   5.3609  129.186   2.1262  127.231   2.1068 1.954910 2.993193 
1 1 1    5    5    5 o  159.425   1.9831  251.766   5.5591  260.294   10.952  248.806   6.4521  161.173   3.3977  157.678   2.0460 3.494980 3.966124 
1 1 1    5    5    6 f   50.828   2.0220   25.652   1.5576   26.218   3.7556   25.535   1.7118   51.139   3.6720   50.518   1.6943 0.6206474 4.044009 
1 1 1    5    5    7 o  126.340   1.7027  158.966   3.8278  161.626   7.3720  157.985   4.4788  127.027   2.9017  125.653   1.7822 1.374153 3.405353 
1 1 1    5    5    8 o   78.627   1.2815   62.006   1.9954   62.803   2.6521   60.967   3.0293   79.216   1.6740   78.038   1.9409 1.177406 2.563073 
1 1 1    5    5    9 o   59.584   1.3960   34.872   1.5573   33.668   1.8794   37.511   2.7820   57.991   1.6204   61.177   2.2737 -3.185970 2.792060 
1 1 1    5    5   10 o   51.224   1.4375   25.771   1.4148   24.478   1.7510   28.203   2.4014   49.427   1.7713   53.020   2.2646 -3.593678 2.875052 
1 1 1    5    5   11 o   61.784   1.2783   37.482   1.5335   35.187   1.9235   41.486   2.5406   59.257   1.6230   64.310   1.9753 -5.053387 2.556503 
1 1 1    5    5   12 o   72.159   1.2473   51.936   1.7812   50.423   2.3396   54.023   2.7471   70.927   1.6493   73.392   1.8715 -2.464531 2.494574 
1 1 1    5    5   13 o   51.695   1.5631   26.656   1.6039   28.594   2.4534   25.209   2.1195   53.310   2.3011   50.079   2.1161 3.231285 3.126158 
1 1 1    5    5   14 o   31.563   2.2823   10.195   1.4222   8.4670   2.0335   11.850   1.9899   28.880   3.5206   34.247   2.9052 -5.367115 4.564507 
1 1 1    5    5   15 o   63.342   1.4879   40.641   1.8692   42.242   2.5177   38.675   2.7902   64.775   1.9434   61.908   2.2535 2.866684 2.975754 
1 1 1    5    6    0 o   22.670   3.0889   5.8449   1.2766   7.0785   1.5913   3.6174   2.1383   26.581   2.9932   18.759   5.4042 7.822012 6.177790 
1 1 1    5    6    1 f  165.143   1.9562  273.061   6.4606  277.608   9.2071  268.650   9.0677  166.497   2.7649  163.789   2.7681 2.708374 3.912463 
1 1 1    5    6    2 o  207.615   2.3825  433.141   9.8445  417.612   14.509  446.389   13.401  204.133   3.5539  211.096   3.1741 -6.962509 4.765013 
1 1 1    5    6    3 o  129.659   1.5521  168.338   4.0198  166.408   5.8141  170.105   5.5637  128.943   2.2545  130.374   2.1338 -1.430115 3.104167 
1 1 1    5    6    4 o   85.616   1.5340   73.700   2.4086   72.487   4.3745   74.228   2.8854   85.095   2.5704   86.137   1.6749 -1.042000 3.067909 
1 1 1    5    6    5 o  207.768   2.6015  432.593   9.4184  432.863   18.661  432.501   10.910  207.692   4.4925  207.843   2.6245 -0.1509399 5.202970 
1 1 1    5    6    6 o   60.701   1.6898   34.097   1.7195   42.116   3.7829   32.009   1.9305   64.841   2.9171   56.560   1.7066 8.281517 3.379607 
1 1 1    5    6    7 o   42.822   2.4598   21.358   1.5370   14.160   3.4422   23.150   1.7178   37.546   4.5840   48.099   1.7857 -10.55256 4.919550 
1 1 1    5    6    8 o  178.601   1.9932  320.006   7.1065  324.180   9.7925  315.362   10.329  179.846   2.7225  177.355   2.9120 2.491531 3.986402 
1 1 1    5    6    9 o   32.297   2.4238   9.5188   1.3937   8.5113   1.6009   12.673   2.8327   29.124   2.7485   35.470   3.9931 -6.346260 4.847566 
1 1 1    5    6   10 o   31.653   2.3242   9.8594   1.3707   9.4762   1.6458   10.727   2.4761   30.710   2.6796   32.595   3.7982 -1.885309 4.648327 
1 1 1    5    6   11 o   31.401   2.4722   11.152   1.3127   12.632   1.5625   7.6024   2.4202   35.465   2.2028   27.337   4.4265 8.127977 4.944367 
1 1 1    5    6   12 o   95.862   1.3075   91.180   2.4872   84.604   3.2779  100.102   3.8184   91.844   1.7845   99.880   1.9115 -8.036552 2.615024 
1 1 1    5    6   13 o   52.100   1.5238   27.302   1.5861   27.103   2.2921   27.485   2.1970   51.911   2.2077   52.290   2.1008 -0.3789063 3.047525 
1 1 1    5    6   14 o   54.483   1.4550   29.918   1.5816   28.536   2.2821   31.195   2.1940   53.258   2.1426   55.709   1.9691 -2.451752 2.910000 
1 1 1    5    6   15 o   62.641   1.3807   39.618   1.7253   36.085   2.4220   43.257   2.4584   59.783   2.0257   65.499   1.8767 -5.715988 2.761404 
1 1 1    5    7    0 o  203.071   2.2282  413.397   9.0426  429.971   12.742  396.580   12.835  207.183   3.0751  198.959   3.2255 8.223923 4.456452 
1 1 1    5    7    1 o  120.790   1.4446  145.942   3.4890  142.577   4.8736  149.481   4.9971  119.363   2.0415  122.218   2.0444 -2.855736 2.889135 
1 1 1    5    7    2 o  314.826   3.3634  995.085   21.173  994.534   30.275  995.613   29.621  314.727   4.8097  314.925   4.7029 -0.1986084 6.726816 
1 1 1    5    7    3 o   78.491   1.2849   61.819   2.0111   57.449   2.8797   65.980   2.8099   75.773   1.9002   81.209   1.7301 -5.435722 2.569807 
1 1 1    5    7    4 o  148.053   1.9148  218.328   4.9925  221.885   9.7719  217.072   5.8077  148.821   3.2831  147.284   1.9716 1.536148 3.829620 
1 1 1    5    7    5 o  183.956   2.2718  336.418   7.5520  345.028   14.212  333.030   8.9148  185.514   3.8304  182.397   2.4438 3.117096 4.543543 
1 1 1    5    7    6 o   78.186   1.6138   62.649   2.1012   58.574   4.3710   63.874   2.3963   76.469   2.8580   79.903   1.4995 -3.433281 3.227510 
1 1 1    5    7    7 o   83.360   1.4936   68.048   2.1354   72.519   4.4003   66.671   2.4422   85.090   2.5857   81.630   1.4959 3.459572 2.987217 
1 1 1    5    7    8 o   38.187   1.7744   13.621   1.3071   10.827   1.6130   18.967   2.2309   32.871   2.4535   43.502   2.5641 -10.63086 3.548876 
1 1 1    5    7    9 o   18.376   3.5845   3.5819   1.3128   3.8315   1.5857   3.0378   2.3409   19.123   4.2571   17.629   5.7681 1.493759 7.168909 
1 1 1    5    7   10 o   39.788   1.8429   16.113   1.3662   16.490   1.6653   15.335   2.3892   40.547   2.0536   39.030   3.0607 1.517063 3.685797 
1 1 1    5    7   11 o   68.704   1.3050   46.261   1.6825   44.326   2.0318   50.484   3.0009   66.505   1.5276   70.903   2.1162 -4.398376 2.609955 
1 1 1    5    7   12 o   75.968   1.4694   57.822   2.2143   56.881   2.9380   59.059   3.3691   75.273   1.9516   76.662   2.1974 -1.388405 2.938871 
1 1 1    5    7   13 o  121.160   1.5291  147.670   3.6998  137.376   5.1957  158.259   5.2696  116.856   2.2231  125.465   2.1000 -8.608353 3.058181 
1 1 1    5    7   14 o   85.706   1.3491   74.072   2.3007   65.140   3.2393   83.165   3.2684   80.450   2.0132   90.962   1.7966 -10.51151 2.698283 
1 1 1    5    7   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8    0 o  102.473   1.3632  105.306   2.7875  110.331   3.8801   99.946   4.0073  105.007   1.8475   99.938   2.0049 5.069038 2.726345 
1 1 1    5    8    1 o  181.016   1.9939  328.175   7.2158  326.157   10.334  330.095   10.080  180.469   2.8632  181.563   2.7759 -1.093842 3.987883 
1 1 1    5    8    2 o   87.230   1.3344   76.322   2.3197   73.585   3.3915   78.728   3.1798   85.754   1.9775   88.705   1.7924 -2.951248 2.668897 
1 1 1    5    8    3 o   52.983   1.7404   27.674   1.8301   32.051   2.7993   24.406   2.4186   56.586   2.4734   49.379   2.4490 7.206875 3.480711 
1 1 1    5    8    4 o  193.087   2.4081  370.879   8.1465  379.207   16.094  368.011   9.4461  194.440   4.1386  191.734   2.4633 2.706360 4.816198 
1 1 1    5    8    5 o  129.844   1.7484  166.177   3.9781  174.200   7.9058  163.457   4.6034  131.876   2.9974  127.812   1.8008 4.064056 3.496801 
1 1 1    5    8    6 o  134.663   1.8129  180.911   4.2986  182.969   8.4056  180.183   5.0021  135.139   3.1100  134.187   1.8639 0.9518280 3.625740 
1 1 1    5    8    7 o   38.564   2.4537   16.199   1.5119   12.803   3.1741   17.196   1.7195   35.685   4.4474   41.443   2.0745 -5.757801 4.907380 
1 1 1    5    8    8 o   73.036   1.5958   53.247   2.2604   54.268   3.6935   52.635   2.8582   73.577   2.5100   72.496   1.9713 1.081207 3.191532 
1 1 1    5    8    9 o  158.771   1.7836  252.376   5.6585  244.549   7.7977  261.081   8.2239  156.179   2.4964  161.363   2.5482 -5.184021 3.567298 
1 1 1    5    8   10 o  106.094   1.3724  111.940   2.8802  106.784   3.7667  119.200   4.4692  103.196   1.8250  108.992   2.0502 -5.796028 2.744837 
1 1 1    5    8   11 o   11.455   3.3499   0.5585   1.1460   0.9936   1.2899  -1.0719   2.4968   11.336   4.2343   11.574   5.1920 -0.2376261 6.699759 
1 1 1    5    8   12 o   55.735   1.6387   31.127   1.8192   30.207   2.4496   32.259   2.7166   54.829   2.2339   56.640   2.3981 -1.811741 3.277362 
1 1 1    5    8   13 o   43.432   1.7648   18.360   1.5069   15.377   1.9318   22.994   2.4082   39.081   2.4716   47.784   2.5199 -8.702644 3.529644 
1 1 1    5    8   14 o   51.190   1.6824   25.835   1.7018   22.161   2.2139   31.142   2.6606   46.849   2.3628   55.530   2.3957 -8.680843 3.364802 
1 1 1    5    9    0 o  231.234   2.4904  536.061   11.512  551.610   16.216  520.266   16.344  234.625   3.4558  227.843   3.5867 6.781479 4.980700 
1 1 1    5    9    1 o  179.764   1.9741  323.452   7.0960  329.254   10.156  317.918   9.9188  181.338   2.8003  178.191   2.7832 3.147446 3.948132 
1 1 1    5    9    2 o  140.950   1.6632  198.664   4.6858  193.824   6.4960  203.913   6.7657  139.163   2.3340  142.737   2.3700 -3.573959 3.326320 
1 1 1    5    9    3 o   55.422   1.5244   30.655   1.5765   30.979   2.7935   30.503   1.9097   55.629   2.5108   55.215   1.7294 0.4134331 3.048763 
1 1 1    5    9    4 o  132.124   1.7343  173.422   4.0422  177.563   7.9058  171.956   4.7035  133.152   2.9687  131.096   1.7939 2.056320 3.468635 
1 1 1    5    9    5 o  149.644   1.9477  222.491   5.1414  228.064   10.058  220.520   5.9821  150.849   3.3338  148.439   2.0150 2.410522 3.895462 
1 1 1    5    9    6 o  167.672   2.1333  280.730   6.2676  283.568   12.344  279.744   7.2751  168.167   3.6702  167.176   2.1759 0.9912567 4.266694 
1 1 1    5    9    7 f  182.010   2.3096  333.573   7.4484  329.563   14.334  335.056   8.7179  181.126   3.9568  182.894   2.3833 -1.767899 4.619133 
1 1 1    5    9    8 o   61.020   1.6759   37.369   2.0071   37.071   3.1512   37.573   2.6035   60.801   2.5914   61.239   2.1257 -0.4384766 3.351739 
1 1 1    5    9    9 o   99.653   1.6396  100.416   3.1394   96.429   5.1668  102.749   3.9527   98.034   2.6352  101.272   1.9515 -3.238243 3.279156 
1 1 1    5    9   10 o   26.421   2.6587   6.2704   1.1818   5.6872   1.3222   8.5862   2.6349   23.775   2.7806   29.067   4.5324 -5.291866 5.317390 
1 1 1    5    9   11 o   27.586   2.5149   7.4596   1.0750   7.3302   1.1857   8.0574   2.5482   27.021   2.1941   28.151   4.5259 -1.129560 5.029734 
1 1 1    5    9   12 o   12.246   3.6453   0.1096   1.4761  -0.3450   1.8508   0.9043   2.4470   10.576   4.6222   13.916   5.6382 -3.339144 7.290676 
1 1 1    5    9   13 o   95.772   1.7299   86.536   3.0830   77.703   3.6579  108.207   5.7291   87.946   2.0796  103.599   2.7650 -15.65365 3.459795 
1 1 1    5    9   14 o   36.937   2.5142   14.107   1.7887   9.6373   2.4756   18.990   2.5874   30.623   4.0420   43.251   2.9912 -12.62769 5.028432 
1 1 1    5   10    0 o  123.380   1.5874  152.261   3.9149  154.734   5.6487  149.975   5.4307  124.343   2.2714  122.418   2.2181 1.924767 3.174788 
1 1 1    5   10    1 o   50.658   1.6006   25.956   1.6045   28.816   2.2038   22.730   2.3407   53.663   2.0534   47.654   2.4559 6.008850 3.201212 
1 1 1    5   10    2 o   20.874   2.9826   3.4858   1.3404   9.2557   2.2913   0.4838   1.6527   30.386   3.7703   11.363   4.6226 19.02372 5.965165 
1 1 1    5   10    3 o  126.406   1.6738  158.201   3.7776  163.801   7.2683  156.128   4.4217  127.895   2.8415  124.917   1.7699 2.977791 3.347608 
1 1 1    5   10    4 o  190.919   2.3742  362.655   7.9533  370.659   15.675  359.880   9.2296  192.234   4.0771  189.603   2.4339 2.631683 4.748322 
1 1 1    5   10    5 o   44.600   2.1826   20.184   1.6619   19.440   3.3619   20.425   1.9118   44.027   3.8181   45.174   2.1161 -1.147095 4.365265 
1 1 1    5   10    6 o  121.489   1.6783  148.272   3.6157  146.756   6.9544  148.834   4.2327  121.024   2.8731  121.954   1.7354 -0.9297562 3.356556 
1 1 1    5   10    7 f  144.712   1.8923  209.794   4.8207  210.092   9.4049  209.688   5.6143  144.705   3.2497  144.720   1.9397 -0.1553345E-01 3.784568 
1 1 1    5   10    8 o   58.665   1.4266   33.334   1.5212   37.219   2.8903   31.846   1.7890   60.929   2.3719   56.400   1.5860 4.529591 2.853259 
1 1 1    5   10    9 o  106.303   1.3479  111.792   2.8447  101.405   3.7552  125.779   4.3577  100.589   1.8666  112.016   1.9451 -11.42762 2.695858 
1 1 1    5   10   10 f   17.569   3.3349   2.4239   1.0091   1.8233   1.1185   5.0524   2.3399   13.325   3.9313   21.814   5.3882 -8.488782 6.669866 
1 1 1    5   10   11 o  123.387   1.9946  158.130   4.7337  131.653   7.4150  176.343   6.1500  114.263   3.2447  132.511   2.3205 -18.24804 3.989140 
1 1 1    5   10   12 o   95.108   1.9909   0.0000   0.0000  ?   ?    90.861   3.7871  ?   ?    95.108   1.9909      ?      ? 
1 1 1    5   10   13 o   20.169   5.9581   0.0000   0.0000  ?   ?    4.3439   2.5675  ?   ?    20.169   5.9581      ?      ? 
1 1 1    5   10   14 o   59.176   2.5712   0.0000   0.0000  ?   ?    35.394   3.0431  ?   ?    59.176   2.5712      ?      ? 
1 1 1    5   11    0 o  140.464   1.6801  197.416   4.7173  206.721   6.7373  188.468   6.6071  143.712   2.3440  137.217   2.4075 6.494949 3.360165 
1 1 1    5   11    1 o  190.977   2.1110  365.194   8.0610  369.604   11.550  361.005   11.256  192.099   3.0062  189.855   2.9644 2.243607 4.221927 
1 1 1    5   11    2 o  131.756   1.6751  171.056   3.9925  180.106   7.5480  167.541   4.7046  134.111   2.8141  129.400   1.8178 4.710861 3.350150 
1 1 1    5   11    3 o  183.939   2.2951  337.568   7.4725  341.957   14.497  335.980   8.7203  184.671   3.9251  183.207   2.3799 1.464661 4.590225 
1 1 1    5   11    4 o   98.414   1.5932   97.993   2.7870   94.674   5.3077   99.257   3.2748   97.227   2.7295   99.600   1.6439 -2.373199 3.186353 
1 1 1    5   11    5 o   75.193   1.4790   55.998   1.9808   57.886   3.8244   55.305   2.3156   76.036   2.5148   74.350   1.5572 1.685791 2.957947 
1 1 1    5   11    6 o   46.045   1.9895   23.079   1.5164   17.964   3.0191   24.805   1.7536   42.308   3.5680   49.783   1.7613 -7.474735 3.979051 
1 1 1    5   11    7 o   51.186   1.5606   25.359   1.4528   28.384   2.7591   24.199   1.7088   53.208   2.5927   49.164   1.7379 4.044136 3.121273 
1 1 1    5   11    8 o   69.634   1.4275   49.522   1.7556   46.540   3.3526   50.649   2.0607   68.132   2.4604   71.136   1.4484 -3.004242 2.855042 
1 1 1    5   11    9 o   40.411   1.5086   14.452   1.1144   12.002   1.2949   21.448   2.1878   34.601   1.8713   46.221   2.3667 -11.61985 3.017102 
1 1 1    5   11   10 o   99.252   1.6815  103.597   3.1719   80.653   4.9836  119.219   4.1123   89.493   2.7844  109.012   1.8862 -19.51889 3.363088 
1 1 1    5   11   11 f   21.373   5.3135   0.0000   0.0000  ?   ?    4.8664   2.2644  ?   ?    21.373   5.3135      ?      ? 
1 1 1    5   11   12 o   29.830   3.6196   0.0000   0.0000  ?   ?    9.0336   2.1595  ?   ?    29.830   3.6196      ?      ? 
1 1 1    5   11   13 o   46.451   2.9590   0.0000   0.0000  ?   ?    21.815   2.7489  ?   ?    46.451   2.9590      ?      ? 
1 1 1    5   11   14 o   19.255   6.2396   0.0000   0.0000  ?   ?    3.8689   2.7402  ?   ?    19.255   6.2396      ?      ? 
1 1 1    5   12    0 o   62.410   1.6261   39.017   2.0281   37.741   2.8919   40.252   2.8450   61.404   2.3548   63.417   2.2431 -2.012619 3.252193 
1 1 1    5   12    1 o   19.434   4.2570   3.9485   1.5220   1.6850   4.1752   4.2955   1.6345   18.544   7.4260   20.324   4.1646 -1.779856 8.514034 
1 1 1    5   12    2 o  128.959   1.8295  165.310   4.0643  168.845   8.2360  164.172   4.6729  129.826   3.1720  128.092   1.8240 1.733353 3.659007 
1 1 1    5   12    3 o  240.362   2.9956  575.251   12.575  589.128   24.967  570.534   14.556  242.084   5.1567  238.639   3.0498 3.444992 5.991102 
1 1 1    5   12    4 o  155.368   2.0264  241.927   5.6737  241.445   10.655  242.118   6.7030  155.206   3.4325  155.531   2.1549 -0.3247375 4.052852 
1 1 1    5   12    5 o   23.615   3.4839   5.9600   1.5344   4.9701   2.6336   6.4687   1.8879   21.837   5.8932   25.392   3.7176 -3.554754 6.967756 
1 1 1    5   12    6 o   93.135   1.4185   86.447   2.4159   87.831   4.4458   85.867   2.8778   93.639   2.3739   92.631   1.5534 1.008148 2.836958 
1 1 1    5   12    7 o   21.872   3.1596   5.5603   1.1750   3.6263   2.3290   6.2206   1.3608   18.842   5.6978   24.902   2.7324 -6.059425 6.319103 
1 1 1    5   12    8 o   38.462   1.7231   15.492   1.2149   13.103   2.1148   16.669   1.4843   36.128   2.9269   40.796   1.8192 -4.668262 3.446148 
1 1 1    5   12    9 o   35.661   1.6031   10.718   0.9822   9.0736   1.1014   17.108   2.1711   30.080   1.8308   41.243   2.6321 -11.16233 3.206166 
1 1 1    5   12   10 o  122.674   2.1656   0.0000   0.0000  ?   ?   151.129   5.3133  ?   ?   122.674   2.1656      ?      ? 
1 1 1    5   12   11 o  119.245   2.2199   0.0000   0.0000  ?   ?   142.902   5.2942  ?   ?   119.245   2.2199      ?      ? 
1 1 1    5   12   12 o  101.585   2.3587   0.0000   0.0000  ?   ?   103.894   4.7921  ?   ?   101.585   2.3587      ?      ? 
1 1 1    5   12   13 o  102.092   2.2409   0.0000   0.0000  ?   ?   104.967   4.5756  ?   ?   102.092   2.2409      ?      ? 
1 1 1    5   12   14 o   43.471   2.9879   0.0000   0.0000  ?   ?    19.262   2.5977  ?   ?    43.471   2.9879      ?      ? 
1 1 1    5   13    0 o  175.294   2.3014  309.947   7.0225  303.599   13.862  312.139   8.1450  173.996   3.9834  176.591   2.3062 -2.594864 4.602847 
1 1 1    5   13    1 o  144.803   1.9018  206.441   4.8459  217.363   9.5777  202.683   5.6180  147.289   3.2513  142.316   1.9738 4.973602 3.803550 
1 1 1    5   13    2 o  165.043   2.1837  274.305   6.2273  270.138   12.447  275.697   7.1922  164.122   3.7919  165.963   2.1668 -1.840607 4.367330 
1 1 1    5   13    3 o  155.439   2.0178  242.261   5.5991  241.439   10.674  242.573   6.5765  155.200   3.4387  155.678   2.1122 -0.4779053 4.035570 
1 1 1    5   13    4 o   36.788   2.6340   13.020   1.7770   14.959   3.3436   12.256   2.0978   38.601   4.3311   34.976   2.9988 3.624584 5.267931 
1 1 1    5   13    5 o  125.233   1.7608  159.364   3.8732  152.376   7.4940  161.911   4.5244  123.279   3.0395  127.187   1.7786 -3.908539 3.521631 
1 1 1    5   13    6 f  134.979   1.8207  183.445   4.4062  180.819   8.3163  184.469   5.1954  134.231   3.0977  135.728   1.9139 -1.496735 3.641302 
1 1 1    5   13    7 o  122.847   1.6297  149.256   3.5779  155.793   6.8854  146.838   4.1877  124.600   2.7630  121.094   1.7291 3.505440 3.259464 
1 1 1    5   13    8 o   44.594   1.6033   20.551   1.2746   18.613   2.3732   21.336   1.5110   43.037   2.7571   46.151   1.6370 -3.114586 3.206499 
1 1 1    5   13    9 f   67.834   2.1184   0.0000   0.0000  ?   ?    46.168   2.8740  ?   ?    67.834   2.1184      ?      ? 
1 1 1    5   13   10 o   22.347   4.7502   0.0000   0.0000  ?   ?    5.2733   2.0593  ?   ?    22.347   4.7502      ?      ? 
1 1 1    5   13   11 o   40.970   3.7243   0.0000   0.0000  ?   ?    17.008   3.0517  ?   ?    40.970   3.7243      ?      ? 
1 1 1    5   13   12 o  106.040   2.2972   0.0000   0.0000  ?   ?   113.072   4.8719  ?   ?   106.040   2.2972      ?      ? 
1 1 1    5   13   13 o   31.176   4.2265   0.0000   0.0000  ?   ?    10.020   2.6353  ?   ?    31.176   4.2265      ?      ? 
1 1 1    5   14    0 o  157.029   2.1309  246.936   5.7397  247.232   11.646  246.842   6.5965  157.016   3.7085  157.041   2.1003 -0.2536011E-01 4.261896 
1 1 1    5   14    1 f   60.634   1.9057   38.910   1.9737   32.766   3.8455   41.107   2.2996   57.175   3.3629   64.093   1.7940 -6.918617 3.811483 
1 1 1    5   14    2 o  237.240   3.1626  569.157   12.640  557.352   26.166  572.750   14.435  235.372   5.5585  239.109   3.0186 -3.736954 6.325234 
1 1 1    5   14    3 o   89.456   1.5873   78.603   2.4844   83.218   4.9605   77.057   2.8704   91.154   2.7209   87.758   1.6354 3.396126 3.174591 
1 1 1    5   14    4 o  133.212   1.8011  175.878   4.2424  181.807   8.2853  173.772   4.9389  134.664   3.0763  131.760   1.8742 2.904190 3.602254 
1 1 1    5   14    5 o  171.653   2.1653  295.789   6.5398  294.938   12.754  296.092   7.6176  171.365   3.7212  171.941   2.2152 -0.5758057 4.330632 
1 1 1    5   14    6 o  179.998   2.2412  323.880   7.1161  328.557   13.879  322.212   8.2885  180.697   3.8404  179.300   2.3113 1.397568 4.482302 
1 1 1    5   14    7 o  113.757   1.6391  133.470   3.2727  121.769   6.2593  137.872   3.8394  110.161   2.8410  117.353   1.6358 -7.191422 3.278274 
1 1 1    5   14    8 o   79.847   1.3688   67.017   1.9751   56.463   3.5206   71.865   2.3859   74.985   2.3475   84.709   1.4083 -9.724197 2.737546 
1 1 1    5   14    9 o   63.484   2.0202   0.0000   0.0000  ?   ?    40.452   2.5650  ?   ?    63.484   2.0202      ?      ? 
1 1 1    5   14   10 o   99.018   1.9529   0.0000   0.0000  ?   ?    98.365   3.8675  ?   ?    99.018   1.9529      ?      ? 
1 1 1    5   14   11 o   52.981   3.0425   0.0000   0.0000  ?   ?    28.370   3.2239  ?   ?    52.981   3.0425      ?      ? 
1 1 1    5   14   12 o  131.508   2.5692   0.0000   0.0000  ?   ?   174.480   6.7575  ?   ?   131.508   2.5692      ?      ? 
1 1 1    5   14   13 o   45.018   3.0732   0.0000   0.0000  ?   ?    20.585   2.7670  ?   ?    45.018   3.0732      ?      ? 
1 1 1    5   15    0 o  171.521   2.3216  294.981   6.8711  294.460   13.809  295.152   7.9214  171.330   4.0299  171.712   2.3066 -0.3820648 4.643292 
1 1 1    5   15    1 o  172.221   2.3236  301.940   6.8940  287.919   13.725  306.671   7.9728  169.410   4.0508  175.031   2.2775 -5.621445 4.647144 
1 1 1    5   15    2 o  181.155   2.4060  330.733   7.4897  325.603   15.090  332.409   8.6273  180.100   4.1895  182.210   2.3674 -2.109512 4.812087 
1 1 1    5   15    3 o  130.928   1.8866  174.233   4.3109  166.647   8.4241  176.925   5.0176  128.907   3.2675  132.950   1.8870 -4.042191 3.773268 
1 1 1    5   15    4 o  114.792   1.7416   0.0000   0.0000  ?   ?   131.891   3.9985  ?   ?   114.792   1.7416      ?      ? 
1 1 1    5   15    5 o   51.556   1.7431   26.163   1.6382   27.814   3.0634   25.502   1.9388   52.650   2.9092   50.463   1.9210 2.187500 3.486237 
1 1 1    5   15    6 o   77.318   1.3651   58.712   1.9427   62.854   3.5778   56.980   2.3135   79.190   2.2590   75.445   1.5332 3.744514 2.730170 
1 1 1    5   15    7 o   69.468   1.3127   50.121   1.6576   44.029   2.9629   52.896   1.9999   66.250   2.2362   72.686   1.3757 -6.436050 2.625455 
1 1 1    5   15    8 o   32.169   1.9738   0.0000   0.0000  ?   ?    10.379   1.2699  ?   ?    32.169   1.9738      ?      ? 
1 1 1    5   15    9 o   45.189   2.5077   0.0000   0.0000  ?   ?    20.533   2.2664  ?   ?    45.189   2.5077      ?      ? 
1 1 1    5   15   10 o   85.644   2.4531   0.0000   0.0000  ?   ?    73.795   4.2019  ?   ?    85.644   2.4531      ?      ? 
1 1 1    5   15   11 o  108.020   2.4058   0.0000   0.0000  ?   ?   117.494   5.1974  ?   ?   108.020   2.4058      ?      ? 
1 1 1    5   15   12 f   61.458   2.5350   0.0000   0.0000  ?   ?    38.069   3.1160  ?   ?    61.458   2.5350      ?      ? 
1 1 1    5   15   13 o   55.803   2.8499   0.0000   0.0000  ?   ?    31.527   3.1806  ?   ?    55.803   2.8499      ?      ? 
1 1 1    5   16    0 o  159.059   2.2214  250.877   5.9031  258.542   12.528  248.690   6.6926  160.503   3.9027  157.615   2.1231 2.888351 4.442848 
1 1 1    5   16    1 o   43.369   3.0063   19.548   1.8514   17.974   4.7051   19.836   2.0138   42.229   5.5708   44.509   2.2623 -2.279339 6.012679 
1 1 1    5   16    2 o   76.831   1.8036   59.846   2.2404   57.934   4.8974   60.352   2.5195   76.003   3.2218   77.658   1.6222 -1.654282 3.607159 
1 1 1    5   16    3 o  159.102   2.1992  254.944   6.0284  251.757   12.107  255.995   6.9514  158.320   3.8236  159.885   2.1739 -1.564117 4.398400 
1 1 1    5   16    4 o  228.046   2.9387  524.777   11.495  521.011   23.252  525.995   13.225  227.114   5.1191  228.979   2.8877 -1.864807 5.877439 
1 1 1    5   16    5 o   43.326   1.8941   18.285   1.5514   20.491   2.7410   17.245   1.8818   45.173   3.0339   41.479   2.2683 3.693802 3.788135 
1 1 1    5   16    6 o   41.496   1.6864   17.376   1.3339   16.889   2.2418   17.644   1.6597   41.025   2.7323   41.967   1.9774 -0.9417191 3.372747 
1 1 1    5   16    7 o   72.730   1.3027   54.586   1.7466   48.911   3.0633   57.319   2.1260   69.808   2.1941   75.652   1.4051 -5.843979 2.605422 
1 1 1    5   16    8 o   13.913   3.8767   0.0000   0.0000  ?   ?    2.0183   1.1184  ?   ?    13.913   3.8767      ?      ? 
1 1 1    5   16    9 o   26.169   6.3224   0.0000   0.0000  ?   ?    7.3395   3.2768  ?   ?    26.169   6.3224      ?      ? 
1 1 1    5   16   10 o   63.846   2.8170   0.0000   0.0000  ?   ?    41.086   3.5971  ?   ?    63.846   2.8170      ?      ? 
1 1 1    5   16   11 o   77.143   2.5025   0.0000   0.0000  ?   ?    59.906   3.8610  ?   ?    77.143   2.5025      ?      ? 
1 1 1    5   16   12 o   65.081   2.4541   0.0000   0.0000  ?   ?    42.788   3.1943  ?   ?    65.081   2.4541      ?      ? 
1 1 1    5   16   13 o   34.170   4.1969   0.0000   0.0000  ?   ?    12.264   2.8682  ?   ?    34.170   4.1969      ?      ? 
1 1 1    5   17    0 o   52.185   2.3945   27.902   1.8844   26.446   4.4836   28.214   2.0767   51.283   4.3714   53.087   1.9559 -1.804173 4.789032 
1 1 1    5   17    1 f   57.060   2.4899   33.157   2.0736   31.977   5.1611   33.385   2.2644   56.373   4.5776   57.747   1.9607 -1.373276 4.979801 
1 1 1    5   17    2 o   85.059   1.7020   74.453   2.4320   68.856   4.9819   76.204   2.7866   82.858   3.0063   87.259   1.5967 -4.400520 3.403992 
1 1 1    5   17    3 o  145.143   1.9832  210.413   4.9801  213.123   10.003  209.520   5.7424  145.651   3.4338  144.636   1.9851 1.014328 3.966312 
1 1 1    5   17    4 o  239.852   3.0793  584.381   12.886  571.476   25.305  588.900   14.973  237.550   5.3263  242.154   3.0916 -4.604172 6.158560 
1 1 1    5   17    5 o  105.617   1.4819  111.008   2.8488  113.549   5.2929  109.971   3.3803  106.423   2.4867  104.811   1.6126 1.612282 2.963789 
1 1 1    5   17    6 o   38.167   1.7089   14.336   1.2685   15.831   2.0917   13.466   1.5954   39.696   2.6346   36.638   2.1773 3.057728 3.417826 
1 1 1    5   17    7 o   61.928   1.2512   39.559   1.4578   34.965   2.4498   42.077   1.8138   59.036   2.0748   64.819   1.3991 -5.783539 2.502497 
1 1 1    5   17    8 o   34.185   4.9282   0.0000   0.0000  ?   ?    11.937   3.3694  ?   ?    34.185   4.9282      ?      ? 
1 1 1    5   17    9 o   23.494   6.7121   0.0000   0.0000  ?   ?    5.9247   3.3119  ?   ?    23.494   6.7121      ?      ? 
1 1 1    5   17   10 o   31.622   5.8102   0.0000   0.0000  ?   ?    10.684   3.5373  ?   ?    31.622   5.8102      ?      ? 
1 1 1    5   17   11 o   32.041   4.7173   0.0000   0.0000  ?   ?    10.583   3.0230  ?   ?    32.041   4.7173      ?      ? 
1 1 1    5   17   12 f   33.835   4.5124   0.0000   0.0000  ?   ?    11.838   3.0536  ?   ?    33.835   4.5124      ?      ? 
1 1 1    5   18    0 o   39.370   2.9551   15.048   1.7846   16.472   4.3032   14.752   1.9612   40.377   5.3288   38.362   2.5562 2.014462 5.910202 
1 1 1    5   18    1 o   87.985   1.7592   77.208   2.5798   78.310   5.4717   76.893   2.9253   88.329   3.0973   87.641   1.6689 0.6879730 3.518338 
1 1 1    5   18    2 o  111.186   1.7665  124.270   3.3700  123.303   6.8183  124.583   3.8766  110.825   3.0762  111.547   1.7376 -0.7218552 3.533019 
1 1 1    5   18    3 o  131.573   1.9401  170.630   4.2460  179.295   9.1077  168.223   4.7995  133.547   3.4099  129.600   1.8517 3.947266 3.880233 
1 1 1    5   18    4 o   89.528   1.6796   81.082   2.5555   78.928   5.2178   81.762   2.9312   88.683   2.9418   90.373   1.6217 -1.690704 3.359224 
1 1 1    5   18    5 o   64.401   1.3551   41.391   1.6951   42.329   2.7616   40.823   2.1472   64.967   2.1254   63.835   1.6818 1.131836 2.710286 
1 1 1    5   18    6 o   51.813   1.3673   26.804   1.3965   27.656   2.1823   26.213   1.8173   52.495   2.0785   51.131   1.7771 1.363586 2.734677 
1 1 1    5   18    7 f   78.190   1.2654   63.007   1.8535   56.279   3.1510   66.566   2.2919   74.866   2.1044   81.514   1.4058 -6.647720 2.530804 
1 1 1    5   18    8 o   54.002   3.2417   0.0000   0.0000  ?   ?    29.407   3.5012  ?   ?    54.002   3.2417      ?      ? 
1 1 1    5   18    9 o   95.646   2.4435   0.0000   0.0000  ?   ?    92.002   4.6742  ?   ?    95.646   2.4435      ?      ? 
1 1 1    5   18   10 o   12.764   5.7995   0.0000   0.0000  ?   ?   -1.7046   3.2268  ?   ?    12.764   5.7995      ?      ? 
1 1 1    5   18   11 o   49.405   3.2285   0.0000   0.0000  ?   ?    24.744   3.1901  ?   ?    49.405   3.2285      ?      ? 
1 1 1    5   18   12 o   49.515   3.2831   0.0000   0.0000  ?   ?    24.927   3.2513  ?   ?    49.515   3.2831      ?      ? 
1 1 1    5   19    0 o   59.560   1.9948   35.511   1.9130   35.746   4.2452   35.451   2.1429   59.621   3.5602   59.498   1.8008 0.1228447 3.989688 
1 1 1    5   19    1 o  147.515   2.0445  218.575   5.1438  218.171   10.512  218.702   5.8982  147.279   3.5688  147.752   1.9960 -0.4728241 4.089039 
1 1 1    5   19    2 o   53.512   1.9807   28.924   1.8429   28.352   3.6437   29.120   2.1364   53.108   3.4305   53.916   1.9812 -0.8082123 3.961459 
1 1 1    5   19    3 o   88.670   1.6607   77.385   2.5068   81.537   5.2069   76.132   2.8601   90.137   2.8883   87.204   1.6399 2.933533 3.321386 
1 1 1    5   19    4 o   46.790   2.0172   23.316   1.6391   19.306   3.0965   24.877   1.9320   43.763   3.5378   49.817   1.9391 -6.054337 4.034370 
1 1 1    5   19    5 o   75.155   1.3522   57.657   1.9169   53.539   3.2517   59.850   2.3730   73.022   2.2265   77.288   1.5352 -4.265785 2.704488 
1 1 1    5   19    6 o   50.065   1.4097   25.832   1.3547   22.427   2.1664   28.018   1.7359   47.256   2.2922   52.874   1.6416 -5.618168 2.819371 
1 1 1    5   19    7 o   71.776   1.4474   52.905   2.0064   46.476   3.1732   57.188   2.5899   68.021   2.3326   75.531   1.7144 -7.510712 2.894840 
1 1 1    5   19    8 o   89.895   2.4881   0.0000   0.0000  ?   ?    81.320   4.4733  ?   ?    89.895   2.4881      ?      ? 
1 1 1    5   19    9 o  116.632   2.5398   0.0000   0.0000  ?   ?   137.048   5.9244  ?   ?   116.632   2.5398      ?      ? 
1 1 1    5   19   10 o   83.599   2.4535   0.0000   0.0000  ?   ?    70.420   4.1021  ?   ?    83.599   2.4535      ?      ? 
1 1 1    5   19   11 o   41.958   3.6774   0.0000   0.0000  ?   ?    18.013   3.0859  ?   ?    41.958   3.6774      ?      ? 
1 1 1    5   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   20    0 o   95.457   1.7202   93.474   2.7217   87.536   5.7001   95.227   3.0976   93.380   3.0521   97.534   1.5880 -4.153122 3.440485 
1 1 1    5   20    1 o   89.867   1.6368   80.782   2.5437   81.278   5.1052   80.618   2.9339   89.998   2.8363   89.736   1.6347 0.2618179 3.273686 
1 1 1    5   20    2 o   26.819   3.2188   6.6859   1.5889   9.3957   2.9635   5.5927   1.8823   30.456   4.8652   23.182   4.2157 7.274704 6.437609 
1 1 1    5   20    3 o   13.554   5.0522   0.0000   0.0000  ?   ?    1.4334   1.8345  ?   ?    13.554   5.0522      ?      ? 
1 1 1    5   20    4 o   98.184   1.5557   95.895   2.7241   98.766   5.2417   94.833   3.1885   99.094   2.6448   97.274   1.6389 1.820183 3.111419 
1 1 1    5   20    5 o   73.664   1.2994   54.488   1.8352   54.109   3.0624   54.701   2.2925   73.436   2.0851   73.892   1.5512 -0.4553452 2.598809 
1 1 1    5   20    6 o   38.359   1.8393   14.811   1.4097   14.564   2.0284   15.042   1.9605   38.043   2.6659   38.674   2.5347 -0.6307449 3.678543 
1 1 1    5   20    7 o   18.342   3.9381   3.3945   1.5411   3.9827   2.4807   3.0249   1.9666   19.542   5.8746   17.141   5.2463 2.400875 7.876198 
1 1 1    5   20    8 o   89.764   2.4790   0.0000   0.0000  ?   ?    81.084   4.4505  ?   ?    89.764   2.4790      ?      ? 
1 1 1    5   20    9 o   31.455   5.2115   0.0000   0.0000  ?   ?    10.205   3.2786  ?   ?    31.455   5.2115      ?      ? 
1 1 1    5   20   10 o   74.667   2.4731   0.0000   0.0000  ?   ?    56.178   3.6932  ?   ?    74.667   2.4731      ?      ? 
1 1 1    5   20   11 o   62.686   2.7117   0.0000   0.0000  ?   ?    39.741   3.3997  ?   ?    62.686   2.7117      ?      ? 
1 1 1    5   21    0 o   35.704   2.9444   14.141   1.6965   10.754   3.4648   15.209   1.9457   32.491   5.3319   38.918   2.4997 -6.427578 5.888805 
1 1 1    5   21    1 o   80.230   1.6128   64.117   2.2435   65.561   4.5019   63.639   2.5876   80.758   2.7873   79.703   1.6233 1.054359 3.225545 
1 1 1    5   21    2 o   60.947   1.8831   37.476   1.8980   37.109   4.0427   37.579   2.1497   60.663   3.3321   61.230   1.7554 -0.5677872 3.766241 
1 1 1    5   21    3 o   68.352   1.6598   47.458   1.9087   45.945   3.9466   47.920   2.1806   67.550   2.9213   69.155   1.5766 -1.605026 3.319590 
1 1 1    5   21    4 o  176.502   2.3611  315.480   7.1286  311.984   14.457  316.604   8.1939  175.448   4.1200  177.557   2.3074 -2.109680 4.722167 
1 1 1    5   21    5 o   22.633   3.4369   5.4340   1.5572   3.3637   2.1998   7.5133   2.2047   18.056   5.5532   27.210   4.0512 -9.153141 6.873892 
1 1 1    5   21    6 o   34.936   2.1404   12.287   1.4890   12.392   2.2151   12.201   2.0113   35.059   3.1590   34.812   2.8888 0.2470474 4.280736 
1 1 1    5   21    7 o   70.482   1.6215   50.648   2.1685   47.555   3.6444   52.343   2.6981   68.733   2.6511   72.230   1.8677 -3.496704 3.242991 
1 1 1    5   21    8 o   20.191   6.7556   0.0000   0.0000  ?   ?    4.1219   3.2110  ?   ?    20.191   6.7556      ?      ? 
1 1 1    5   21    9 o   33.019   5.2279   0.0000   0.0000  ?   ?    11.306   3.4524  ?   ?    33.019   5.2279      ?      ? 
1 1 1    5   21   10 o   59.162   2.8168   0.0000   0.0000  ?   ?    35.478   3.3329  ?   ?    59.162   2.8168      ?      ? 
1 1 1    5   21   11 o   32.797   4.3181   0.0000   0.0000  ?   ?    11.330   2.8324  ?   ?    32.797   4.3181      ?      ? 
1 1 1    5   22    0 o   39.079   2.9693   16.238   1.6651   14.417   4.1262   16.592   1.8199   37.507   5.5005   40.650   2.2385 -3.143288 5.938567 
1 1 1    5   22    1 o   35.582   2.4708   11.925   1.5416   14.597   3.1619   11.092   1.7657   37.951   4.1658   33.213   2.6581 4.737434 4.941629 
1 1 1    5   22    2 o   64.052   1.7129   39.119   1.8842   45.329   3.9466   37.286   2.1443   67.111   2.9404   60.992   1.7578 6.118896 3.425766 
1 1 1    5   22    3 o  134.934   1.9602  186.478   4.4514  177.479   9.1537  189.266   5.0944  132.508   3.4540  137.360   1.8544 -4.852203 3.920327 
1 1 1    5   22    4 o   88.758   1.5135   80.627   2.3829   75.748   4.5170   82.508   2.8049   86.777   2.6027   90.739   1.5456 -3.962532 3.027002 
1 1 1    5   22    5 o   57.086   1.6381   33.164   1.8452   28.718   2.7114   36.999   2.5184   53.450   2.5364   60.721   2.0737 -7.270470 3.276212 
1 1 1    5   22    6 o  143.252   2.1105  208.876   5.2816  203.086   10.336  210.921   6.1444  141.590   3.6500  144.914   2.1200 -3.323654 4.221050 
1 1 1    5   22    7 o   69.971   1.6592   50.837   2.1753   44.520   3.6721   54.253   2.7001   66.429   2.7639   73.513   1.8365 -7.083504 3.318375 
1 1 1    5   22    8 o   48.401   3.5384   0.0000   0.0000  ?   ?    23.735   3.4252  ?   ?    48.401   3.5384      ?      ? 
1 1 1    5   22    9 o   31.692   4.9665   0.0000   0.0000  ?   ?    10.391   3.1480  ?   ?    31.692   4.9665      ?      ? 
1 1 1    5   22   10 o   20.082   6.5132   0.0000   0.0000  ?   ?    4.2350   2.9854  ?   ?    20.082   6.5132      ?      ? 
1 1 1    5   23    0 o   57.629   2.0631   33.150   2.0191   34.071   4.1792   32.869   2.3061   58.031   3.6008   57.227   2.0149 0.8042717 4.126216 
1 1 1    5   23    1 o  116.055   1.7114  136.500   3.4278  133.285   6.8435  137.576   3.9605  114.974   2.9761  117.137   1.6905 -2.162575 3.422730 
1 1 1    5   23    2 o   81.596   1.5233   68.546   2.1752   63.345   4.1922   70.462   2.5446   79.338   2.6419   83.854   1.5172 -4.515678 3.046628 
1 1 1    5   23    3 o   62.672   1.4164   37.604   1.6569   44.400   3.0326   34.712   1.9783   66.494   2.2804   58.850   1.6808 7.643673 2.832872 
1 1 1    5   23    4 o   84.919   1.5379   72.964   2.4723   70.631   4.2107   74.191   3.0543   83.818   2.5118   86.019   1.7753 -2.201027 3.075877 
1 1 1    5   23    5 o   22.852   3.4780   5.5467   1.5411   5.3951   2.2142   5.6892   2.1462   22.521   5.0424   23.184   4.7916 -0.6634312 6.955900 
1 1 1    5   23    6 o   12.608   3.8897  -0.2493   1.7913  -1.3177   3.1235   0.2743   2.1867   12.867   5.7882   12.348   5.1976 0.5186758 7.779377 
1 1 1    5   23    7 o   16.192   3.9240   2.4692   1.5243   2.9237   2.3270   2.1275   2.0175   17.195   5.7509   15.189   5.3403 2.006723 7.848037 
1 1 1    5   23    8 o   35.257   4.5714   0.0000   0.0000  ?   ?    12.756   3.2235  ?   ?    35.257   4.5714      ?      ? 
1 1 1    5   23    9 f   49.406   3.1978   0.0000   0.0000  ?   ?    24.829   3.1598  ?   ?    49.406   3.1978      ?      ? 
1 1 1    5   23   10 o   97.703   2.3816   0.0000   0.0000  ?   ?    97.510   4.6538  ?   ?    97.703   2.3816      ?      ? 
1 1 1    5   24    0 o   62.451   1.6957   38.842   1.9192   39.984   3.5959   38.387   2.2695   63.028   2.8527   61.874   1.8340 1.153660 3.391333 
1 1 1    5   24    1 o   53.083   1.7701   29.120   1.6332   26.680   3.1725   30.000   1.9051   51.460   3.0825   54.707   1.7412 -3.247192 3.540294 
1 1 1    5   24    2 o   98.405   1.5828   98.780   2.7012   94.111   5.3214  100.401   3.1351   96.711   2.7512  100.100   1.5660 -3.388847 3.165646 
1 1 1    5   24    3 o   43.862   2.2586   20.289   1.8663   16.511   3.0385   22.578   2.3649   40.352   3.7649   47.371   2.4962 -7.018539 4.517260 
1 1 1    5   24    4 o   27.143   3.2198   7.8417   1.6499   6.6201   2.5554   8.7151   2.1607   24.951   5.2826   29.336   3.6827 -4.384655 6.439552 
1 1 1    5   24    5 f  100.703   1.7783  102.105   3.1378  102.255   6.1606  102.053   3.6462  100.575   3.0627  100.830   1.8081 -0.2548370 3.556570 
1 1 1    5   24    6 o   35.577   2.7010   12.550   1.7577   13.684   3.2807   12.093   2.0816   36.563   4.4864   34.592   3.0088 1.970921 5.401945 
1 1 1    5   24    7 f   42.959   2.0765   19.528   1.6798   15.733   2.7264   21.850   2.1327   39.341   3.4651   46.577   2.2894 -7.235779 4.153091 
1 1 1    5   24    8 o   36.764   4.1971   0.0000   0.0000  ?   ?    13.928   3.0861  ?   ?    36.764   4.1971      ?      ? 
1 1 1    5   24    9 f   26.592   3.9769   0.0000   0.0000  ?   ?    7.2589   2.1151  ?   ?    26.592   3.9769      ?      ? 
1 1 1    5   25    0 o  109.854   1.8642  123.219   3.8751  116.138   6.5550  127.022   4.8044  107.263   3.0556  112.446   2.1363 -5.182495 3.728357 
1 1 1    5   25    1 o   65.723   1.7732   42.706   2.0635   45.124   4.0393   41.852   2.4003   66.866   3.0204   64.580   1.8584 2.286476 3.546359 
1 1 1    5   25    2 o   28.942   3.2840   8.2154   1.8368   9.8364   3.1156   7.3519   2.2739   30.996   5.0259   26.888   4.2285 4.107229 6.568095 
1 1 1    5   25    3 o   37.862   2.2676   14.761   1.6841   12.108   2.4660   17.080   2.3055   34.566   3.5670   41.158   2.8008 -6.591766 4.535241 
1 1 1    5   25    4 o   61.847   1.4649   38.389   1.8083   39.217   2.6548   37.672   2.4699   62.460   2.1252   61.234   2.0168 1.226521 2.929808 
1 1 1    5   25    5 o   85.289   1.7127   72.651   2.6162   74.522   4.9928   71.944   3.0716   85.916   2.9056   84.662   1.8140 1.254219 3.425393 
1 1 1    5   25    6 o   14.742   4.3274   0.7597   2.1069   1.1426   2.9133   0.3399   3.0508   15.106   6.1401   14.378   6.0997 0.7284002 8.654860 
1 1 1    5   25    7 o   42.968   1.9528   19.164   1.6325   16.063   2.4828   21.526   2.1667   39.754   3.1226   46.182   2.3458 -6.427959 3.905553 
1 1 1    5   25    8 o  123.843   2.5086   0.0000   0.0000  ?   ?   154.849   6.2134  ?   ?   123.843   2.5086      ?      ? 
1 1 1    5   26    0 o   39.428   2.2713   15.360   1.6625   16.703   3.0220   14.777   1.9909   40.558   3.7255   38.298   2.5992 2.260403 4.542622 
1 1 1    5   26    1 o   15.268   4.0011   1.8490   1.7453  -1.5232   3.3200   3.1369   2.0517   13.143   5.9368   17.394   5.3657 -4.251293 8.002260 
1 1 1    5   26    2 o   76.786   1.6729   59.499   2.3728   58.929   4.2594   59.756   2.8573   76.423   2.7867   77.149   1.8518 -0.7261200 3.345890 
1 1 1    5   26    3 o   20.062   3.9761   4.3489   1.6658   3.6857   2.5439   4.8467   2.2041   18.871   6.0017   21.253   5.2171 -2.381977 7.952290 
1 1 1    5   26    4 f   39.394   2.7779   15.071   1.8316   17.079   3.9548   14.523   2.0665   40.826   4.8434   37.961   2.7219 2.864986 5.555843 
1 1 1    5   26    5 o  131.103   2.0590  175.459   4.6795  170.530   9.2589  177.150   5.4232  129.480   3.5754  132.726   2.0430 -3.246109 4.117937 
1 1 1    5   26    6 o   31.710   2.6038   10.351   1.6374   9.6227   2.4230   10.963   2.2214   30.622   3.9562   32.798   3.3864 -2.175846 5.207629 
1 1 1    5   26    7 o   55.522   1.6297   32.030   1.7332   27.342   2.7669   35.058   2.2236   51.999   2.6605   59.045   1.8830 -7.045544 3.259455 
1 1 1    5   27    0 f   30.160   3.5466   10.012   1.7953   8.5229   3.4457   10.567   2.1034   28.019   6.3019   32.302   3.2558 -4.283117 7.093278 
1 1 1    5   27    1 o   34.264   2.9320   12.857   1.7705   9.9439   3.1876   14.157   2.1290   31.073   5.1293   37.454   2.8422 -6.381119 5.864070 
1 1 1    5   27    2 o  106.375   1.6184  114.371   3.1984  112.163   5.6674  115.403   3.8743  105.507   2.6858  107.242   1.8063 -1.734383 3.236715 
1 1 1    5   27    3 o   16.220   4.5716   0.2169   2.0164   4.4448   4.1962  -1.0525   2.2993   21.454   7.6856   10.985   4.9526 10.46861 9.143146 
1 1 1    5   27    4 o   44.849   2.5634   20.036   2.0822   21.397   3.9338   19.506   2.4542   45.742   4.3000   43.956   2.7917 1.785809 5.126794 
1 1 1    5   27    5 o   46.202   2.1565   21.279   1.8899   22.985   3.2881   20.437   2.3094   47.453   3.4646   44.952   2.5688 2.501640 4.313027 
1 1 1    5   27    6 o   30.454   2.8405   9.5166   1.6808   9.4800   2.7135   9.5393   2.1410   30.316   4.4754   30.593   3.4993 -0.2769012 5.680992 
1 1 1    5   27    7 o   39.683   1.9335   16.647   1.4691   14.362   2.3493   18.114   1.8827   37.202   3.1575   42.165   2.2325 -4.962845 3.867017 
1 1 1    5   28    0 o  101.324   1.7346  105.433   3.1068   99.362   5.9220  107.739   3.6493   99.073   2.9887  103.576   1.7617 -4.503548 3.469256 
1 1 1    5   28    1 o   42.505   2.3265   19.175   1.7854   16.227   3.1842   20.527   2.1562   39.871   3.9932   45.139   2.3884 -5.267948 4.652953 
1 1 1    5   28    2 o   49.373   1.8117   25.667   1.7015   20.179   2.6767   29.388   2.2042   44.674   2.9958   54.072   2.0382 -9.397442 3.623447 
1 1 1    5   28    3 o   38.205   3.7030   17.167   2.1937   12.309   4.3760   18.798   2.5353   33.354   6.7957   43.055   2.9443 -9.701294 7.406089 
1 1 1    5   28    4 o   25.987   4.1215   7.2589   1.9465   7.6507   3.5910   7.0959   2.3163   26.168   6.8005   25.806   4.6582 0.3613243 8.242923 
1 1 1    5   28    5 o   50.710   1.9750   25.495   1.9046   27.709   3.3009   24.390   2.3319   52.244   3.1591   49.176   2.3710 3.068226 3.949921 
1 1 1    5   28    6 o   40.509   5.1146   0.0000   0.0000  ?   ?    18.298   4.1438  ?   ?    40.509   5.1146      ?      ? 
1 1 1    5   29    0 o   87.718   1.6210   78.885   2.6370   74.241   4.6345   81.108   3.2066   85.623   2.7063   89.813   1.7852 -4.189651 3.242070 
1 1 1    5   29    1 o   17.544   4.2744   2.9106   1.7594   3.7644   2.9647   2.4464   2.1860   19.158   6.4913   15.931   5.5629 3.226686 8.548822 
1 1 1    5   29    2 o   87.682   1.8553   77.812   2.8901   77.681   5.5452   77.860   3.3865   87.400   3.1723   87.964   1.9249 -0.5648193 3.710639 
1 1 1    5   29    3 o   70.756   2.0370   0.0000   0.0000  ?   ?    50.390   2.8827  ?   ?    70.756   2.0370      ?      ? 
1 1 1    5   29    4 o   52.440   2.0918   28.247   2.0134   27.153   3.6213   28.736   2.4223   51.527   3.5140   53.353   2.2701 -1.826694 4.183506 
1 1 1    5   30    0 o   88.640   1.5552   78.558   2.5616   80.762   4.5905   77.561   3.0869   89.418   2.5669   87.861   1.7567 1.556213 3.110422 
1 1 1    5   30    1 o   89.809   1.5672   80.928   2.6509   82.394   4.6188   80.207   3.2372   90.295   2.5576   89.322   1.8121 0.9731522 3.134495 
1 1 1    5   30    2 o   44.564   2.7664   0.0000   0.0000  ?   ?    20.190   2.4656  ?   ?    44.564   2.7664      ?      ? 
1 1 1    6    0    0 o   95.353   2.0511   91.208   3.9025   94.303   5.5718   88.228   5.4676   96.947   2.8792   93.759   2.9220 0.000000 0.000000 
1 1 1    6    0    1 o  121.228   2.3186  147.372   5.5975  148.105   8.2325  146.741   7.6334  121.496   3.3938  120.960   3.1601 0.000000 0.000000 
1 1 1    6    0    2 o  115.016   2.1412  132.780   4.9107  135.178   6.8010  130.168   7.0982  116.114   2.9327  113.918   3.1207 0.000000 0.000000 
1 1 1    6    0    3 o   66.310   2.2450   44.247   2.9484   38.702   4.0817   50.296   4.2636   61.920   3.3160   70.701   3.0272 0.000000 0.000000 
1 1 1    6    0    4 o  142.657   2.3247  203.997   6.6234  202.734   9.2555  205.323   9.4825  142.207   3.2580  143.107   3.3171 0.000000 0.000000 
1 1 1    6    0    5 o  233.743   3.5551  548.216   16.590  543.962   22.982  552.845   23.973  232.810   4.9408  234.676   5.1132 0.000000 0.000000 
1 1 1    6    0    6 o  101.143   1.9874  102.585   4.0128  100.698   5.6206  104.547   5.7309  100.192   2.8098  102.093   2.8114 0.000000 0.000000 
1 1 1    6    0    7 o   54.466   2.5370   29.885   2.7507   29.885   2.7507   29.885   2.7507   54.466   2.5370   54.466   2.5370 0.000000 0.000000 
1 1 1    6    0    8 o   42.006   3.3892   18.027   2.8112   18.027   2.8112   18.027   2.8112   42.006   3.3892   42.006   3.3892 0.000000 0.000000 
1 1 1    6    0    9 o   56.629   2.4032   32.280   2.7112   32.280   2.7112   32.280   2.7112   56.629   2.4032   56.629   2.4032 0.000000 0.000000 
1 1 1    6    0   10 o   15.747   7.3430   3.7042   2.5569   3.7042   2.5569   3.7042   2.5569   15.747   7.3430   15.747   7.3430 0.000000 0.000000 
1 1 1    6    0   11 o   47.962   2.3014   23.215   2.1968   23.215   2.1968   23.215   2.1968   47.962   2.3014   47.962   2.3014 0.000000 0.000000 
1 1 1    6    0   12 o   31.739   3.5108   10.495   2.1811   10.495   2.1811   10.495   2.1811   31.739   3.5108   31.739   3.5108 0.000000 0.000000 
1 1 1    6    0   13 o   70.954   1.9386   50.557   2.7465   50.557   2.7465   50.557   2.7465   70.954   1.9386   70.954   1.9386 0.000000 0.000000 
1 1 1    6    0   14 o   25.561   5.7136   7.5707   2.5469   7.5707   2.5469   7.5707   2.5469   25.561   5.7136   25.561   5.7136 0.000000 0.000000 
1 1 1    6    1    0 o   88.744   1.4191   78.944   2.5132   81.335   3.4753   76.323   3.6388   90.157   1.9274   87.330   2.0834 2.826508 2.838156 
1 1 1    6    1    1 f   97.488   1.4401   95.068   2.8071   96.853   4.0255   93.379   3.9164   98.378   2.0460   96.598   2.0271 1.779495 2.880145 
1 1 1    6    1    2 o   75.218   1.5157   56.670   2.2764   52.749   3.2117   60.628   3.2269   72.599   2.2119   77.837   2.0729 -5.237411 3.031403 
1 1 1    6    1    3 o  219.211   2.3966  481.581   10.502  488.761   14.705  474.106   15.005  220.887   3.3287  217.536   3.4488 3.350677 4.793141 
1 1 1    6    1    4 o  122.236   1.5117  149.562   3.6950  153.087   5.2219  146.026   5.2290  123.680   2.1110  120.792   2.1645 2.888382 3.023491 
1 1 1    6    1    5 o   75.575   1.3961   57.174   2.1095   56.237   3.0052   58.084   2.9618   74.963   2.0045   76.186   1.9438 -1.222946 2.792179 
1 1 1    6    1    6 o  171.901   1.9895  295.818   6.8320  293.270   9.4180  298.649   9.9257  171.126   2.7518  172.677   2.8741 -1.550781 3.979020 
1 1 1    6    1    7 o  140.864   1.9663  201.274   5.0060  193.167   9.2605  204.621   5.9503  138.768   3.3367  142.959   2.0811 -4.190781 3.932507 
1 1 1    6    1    8 o  148.275   1.8143  220.355   5.3779  217.984   7.4789  222.893   7.7387  147.454   2.5360  149.096   2.5952 -1.641953 3.628551 
1 1 1    6    1    9 o   53.331   2.3685   28.635   2.1780   28.463   4.3747   28.692   2.5114   53.160   4.1146   53.502   2.3470 -0.3420181 4.736928 
1 1 1    6    1   10 o   91.985   1.4375   84.808   2.6430   82.164   3.6594   87.690   3.8213   90.490   2.0220   93.480   2.0439 -2.989990 2.875075 
1 1 1    6    1   11 o  101.938   1.5053  104.232   3.0676  101.133   4.2647  107.554   4.4157  100.370   2.1245  103.506   2.1331 -3.135757 3.010542 
1 1 1    6    1   12 o  113.795   1.4608  129.905   3.3226  127.151   4.6025  132.902   4.8015  112.541   2.0448  115.049   2.0867 -2.507820 2.921602 
1 1 1    6    1   13 o   55.241   1.4502   30.635   1.6015   31.178   2.3052   30.128   2.2267   55.712   2.0688   54.770   2.0328 0.9419632 2.900391 
1 1 1    6    1   14 o   36.903   2.5616   13.940   1.8873   14.268   2.6129   13.583   2.7290   37.385   3.4946   36.421   3.7464 0.9637489 5.123254 
1 1 1    6    2    0 o   48.789   1.7939   23.025   1.6930   26.952   2.8577   20.901   2.1014   51.881   2.7541   45.696   2.2993 6.184875 3.587745 
1 1 1    6    2    1 o  109.734   1.4790  120.477   3.2448  121.624   4.6577  119.395   4.5231  110.240   2.1125  109.227   2.0705 1.013290 2.957984 
1 1 1    6    2    2 o  162.364   1.8536  263.944   6.0181  266.293   8.4631  261.541   8.5596  163.097   2.5945  161.632   2.6479 1.465485 3.707112 
1 1 1    6    2    3 f  207.290   2.2882  430.428   9.4852  421.842   13.390  439.074   13.438  205.213   3.2626  209.368   3.2091 -4.155365 4.576344 
1 1 1    6    2    4 f   67.471   1.4937   45.617   2.0130   47.152   2.8071   43.993   2.8881   68.642   2.0447   66.300   2.1781 2.342003 2.987466 
1 1 1    6    2    5 o  177.267   2.0214  314.720   7.1666  313.868   10.117  315.578   10.153  177.026   2.8576  177.507   2.8599 -0.4813538 4.042847 
1 1 1    6    2    6 o  170.009   1.9496  289.378   6.6277  285.942   9.2592  292.988   9.4910  168.976   2.7398  171.042   2.7745 -2.065918 3.899265 
1 1 1    6    2    7 o  173.250   2.3147  307.116   7.0738  288.139   13.525  314.262   8.2995  169.363   3.9929  177.136   2.3427 -7.772690 4.629380 
1 1 1    6    2    8 o   61.832   1.5866   38.488   1.9502   40.276   2.6552   36.393   2.8736   63.407   2.0937   60.257   2.3845 3.150173 3.173236 
1 1 1    6    2    9 o  174.446   2.0383  305.424   7.1109  306.201   9.9949  304.628   10.119  174.676   2.8610  174.217   2.9041 0.4586182 4.076634 
1 1 1    6    2   10 o   48.533   1.7763   23.857   1.7100   21.779   2.5117   25.653   2.3348   46.528   2.6991   50.537   2.3099 -4.009678 3.552593 
1 1 1    6    2   11 o   87.382   1.6563   76.634   2.7707   76.446   3.4492   76.974   4.6518   87.290   1.9757   87.474   2.6590 -0.1844025 3.312658 
1 1 1    6    2   12 o  108.800   1.4266  118.814   3.1006  118.563   4.2785  119.092   4.4995  108.689   1.9682  108.911   2.0657 -0.2226028 2.853240 
1 1 1    6    2   13 o   97.495   1.5328   93.665   2.9200  104.003   4.7554   87.408   3.6997  101.690   2.3382   93.299   1.9827 8.390289 3.065653 
1 1 1    6    2   14 o   25.415   3.7505   6.9948   1.8448   7.4612   2.6166   6.5338   2.6013   26.326   5.1535   24.505   5.4504 1.820738 7.501026 
1 1 1    6    3    0 o  218.545   2.4482  478.684   10.689  480.012   14.789  477.232   15.467  218.874   3.3785  218.217   3.5439 0.6563416 4.896331 
1 1 1    6    3    1 f  234.210   2.5260  549.599   11.830  556.507   16.939  543.021   16.528  235.643   3.5943  232.776   3.5503 2.866455 5.052046 
1 1 1    6    3    2 o  135.893   1.6305  184.795   4.4305  186.137   6.3411  183.515   6.1929  136.375   2.3249  135.412   2.2867 0.9621582 3.261002 
1 1 1    6    3    3 o  124.734   1.5326  155.790   3.8213  160.237   5.3744  151.243   5.4345  126.537   2.1236  122.931   2.2104 3.606445 3.065234 
1 1 1    6    3    4 o  209.127   2.3575  438.012   9.8533  433.998   13.648  442.381   14.240  208.134   3.2788  210.121   3.3885 -1.987213 4.715078 
1 1 1    6    3    5 o  196.303   2.2239  385.924   8.7290  395.320   12.500  376.979   12.195  198.634   3.1465  193.972   3.1436 4.662247 4.447705 
1 1 1    6    3    6 o  165.966   2.1704  272.308   6.3518  283.692   12.482  268.329   7.3787  168.205   3.7102  163.726   2.2534 4.478958 4.340880 
1 1 1    6    3    7 o  118.083   1.7254  138.602   3.6046  141.982   7.0176  137.391   4.2012  119.007   2.9484  117.160   1.7929 1.847237 3.450756 
1 1 1    6    3    8 o   97.411   1.5069   95.073   2.9348   98.108   4.1623   92.072   4.1387   98.959   2.1030   95.862   2.1587 3.097275 3.013742 
1 1 1    6    3    9 o   86.804   1.3799   75.586   2.3916   77.756   3.3189   73.242   3.4494   88.107   1.8835   85.501   2.0172 2.605934 2.759798 
1 1 1    6    3   10 o  159.977   1.8871  257.378   6.0378  255.777   8.5135  258.998   8.5641  159.476   2.6692  160.477   2.6683 -1.001236 3.774196 
1 1 1    6    3   11 o   83.251   1.7204   69.306   2.7343   70.776   4.6371   68.522   3.3855   83.865   2.7646   82.636   2.0484 1.229858 3.440814 
1 1 1    6    3   12 o   30.237   2.2333   9.2763   1.3227   9.4694   1.7163   8.9938   2.0756   30.657   2.7991   29.817   3.4806 0.8405704 4.466508 
1 1 1    6    3   13 o   16.205   4.0982   2.3198   1.7636   0.4610   2.9072   3.4021   2.2183   14.304   6.0055   18.106   5.5781 -3.802801 8.196445 
1 1 1    6    3   14 o   66.786   1.4778   44.883   1.9574   45.319   2.9726   44.550   2.6008   67.041   2.2170   66.531   1.9545 0.5100174 2.955546 
1 1 1    6    4    0 o   63.075   1.7184   39.665   2.1612   41.812   3.2114   37.887   2.9220   64.628   2.4845   61.522   2.3747 3.105370 3.436882 
1 1 1    6    4    1 o  224.264   2.5446  504.110   11.396  505.779   15.701  502.252   16.566  224.670   3.4941  223.858   3.7001 0.8119812 5.089174 
1 1 1    6    4    2 o  306.017   3.4016  941.979   20.694  918.491   30.793  961.323   27.945  302.465   5.0904  309.569   4.5136 -7.103149 6.803239 
1 1 1    6    4    3 o  300.046   3.3839  905.589   20.238  880.221   29.629  927.774   27.708  296.044   5.0042  304.047   4.5565 -8.003784 6.767851 
1 1 1    6    4    4 o  126.959   1.6089  161.594   4.0783  152.617   5.8153  170.283   5.7209  123.479   2.3547  130.439   2.1930 -6.959183 3.217755 
1 1 1    6    4    5 o  153.820   1.8338  236.907   5.6410  240.475   8.0175  233.410   7.9383  154.967   2.5868  152.673   2.5998 2.294403 3.667511 
1 1 1    6    4    6 o  150.255   1.9896  222.727   5.2126  233.091   10.433  219.280   6.0175  152.492   3.4209  148.019   2.0327 4.472946 3.979266 
1 1 1    6    4    7 o   45.353   2.8371   19.724   1.9507   22.140   4.8048   19.247   2.1345   46.873   5.1253   43.833   2.4348 3.039948 5.674239 
1 1 1    6    4    8 o  108.325   1.5433  117.581   3.3434  118.706   4.7292  116.458   4.7273  108.843   2.1725  107.806   2.1925 1.037537 3.086548 
1 1 1    6    4    9 o   18.186   4.0201   3.2738   1.6919   1.8865   2.4549   4.5289   2.3351   15.619   5.8401   20.752   5.5261 -5.132653 8.040141 
1 1 1    6    4   10 o   42.782   1.8190   18.332   1.5374   17.999   2.0143   18.797   2.3795   42.333   2.3791   43.231   2.7521 -0.8975601 3.637901 
1 1 1    6    4   11 o   36.230   2.5087   13.850   1.7309   10.772   2.7025   15.991   2.2538   32.598   4.1452   39.861   2.8270 -7.263412 5.017475 
1 1 1    6    4   12 o   74.040   1.3811   54.169   2.0290   47.549   2.6798   63.061   3.1060   68.823   1.9469   79.257   1.9595 -10.43311 2.762222 
1 1 1    6    4   13 o   13.441   4.0016   0.2384   1.8400   1.0151   2.7295  -0.4085   2.4910   14.628   5.9440   12.255   5.3591 2.372808 8.003203 
1 1 1    6    4   14 o   55.088   1.5896   30.815   1.7387   28.093   2.5391   33.217   2.3857   52.748   2.4068   57.427   2.0772 -4.679142 3.179193 
1 1 1    6    5    0 o  145.734   1.7246  212.387   5.0242  219.333   7.2461  205.956   6.9724  148.026   2.4476  143.442   2.4304 4.583984 3.449256 
1 1 1    6    5    1 o   77.507   1.4463   60.290   2.2353   64.079   3.1162   56.274   3.2082   80.026   1.9470   74.989   2.1391 5.036575 2.892501 
1 1 1    6    5    2 f  261.569   2.8030  685.932   14.662  682.574   20.879  689.199   20.594  260.931   4.0009  262.206   3.9270 -1.275360 5.606069 
1 1 1    6    5    3 o  255.521   2.7330  654.528   13.965  640.828   19.624  668.582   19.877  252.810   3.8813  258.232   3.8487 -5.422241 5.465939 
1 1 1    6    5    4 o  121.570   1.5541  147.900   3.7784  149.403   5.3813  146.440   5.3063  122.179   2.2022  120.961   2.1934 1.217285 3.108168 
1 1 1    6    5    5 f  224.969   2.5705  507.391   11.564  502.154   16.186  512.850   16.527  223.787   3.6164  226.151   3.6540 -2.364288 5.140989 
1 1 1    6    5    6 o  247.485   3.1439  616.010   13.576  613.386   26.802  616.916   15.745  246.867   5.4284  248.103   3.1731 -1.236038 6.287762 
1 1 1    6    5    7 o   14.459   4.1857   0.9714   1.7072  -0.3063   3.6639   1.3258   1.9295   15.311   6.5952   13.607   5.1559 1.703424 8.371365 
1 1 1    6    5    8 f   28.236   4.3628   7.5394   2.1482   10.459   4.3351   6.5891   2.4732   31.391   7.0743   25.080   5.1078 6.311119 8.725581 
1 1 1    6    5    9 o   30.873   2.8305   9.6077   1.7458   10.263   2.5207   9.0032   2.4202   31.887   3.9525   29.859   4.0527 2.028769 5.661004 
1 1 1    6    5   10 o   93.867   1.4606   88.300   2.7029   87.869   3.5328   88.909   4.1977   93.615   1.8869   94.118   2.2300 -0.5034409 2.921149 
1 1 1    6    5   11 o  120.719   1.5348  146.294   3.6951  146.549   5.0422  145.998   5.4306  120.850   2.0862  120.588   2.2517 0.2615128 3.069587 
1 1 1    6    5   12 o   59.826   1.6575   35.729   1.9633   37.912   3.0325   34.155   2.5761   61.366   2.4708   58.285   2.2099 3.081100 3.314934 
1 1 1    6    5   13 o  109.475   1.5060  120.621   3.2922  119.443   4.7797  121.685   4.5413  108.946   2.1936  110.003   2.0642 -1.056992 3.012076 
1 1 1    6    5   14 o   42.153   1.9706   18.279   1.6335   15.091   2.3743   21.144   2.2509   38.549   3.0796   45.757   2.4596 -7.208393 3.941222 
1 1 1    6    6    0 o   97.475   1.5173   95.103   2.9555   94.547   4.2600   95.619   4.1037   97.199   2.1914   97.752   2.0991 -0.5526581 3.034512 
1 1 1    6    6    1 o  114.068   1.5084  130.148   3.4387  131.716   4.9692  128.707   4.7635  114.726   2.1657  113.410   2.1001 1.315506 3.016729 
1 1 1    6    6    2 o  116.346   1.5186  135.558   3.5313  132.215   5.0460  138.766   4.9435  114.938   2.1951  117.755   2.0991 -2.816925 3.037196 
1 1 1    6    6    3 o  110.530   1.4844  122.289   3.2806  120.377   4.6639  124.161   4.6156  109.673   2.1263  111.386   2.0719 -1.712830 2.968771 
1 1 1    6    6    4 o  141.709   1.7235  201.020   4.8844  198.192   6.8779  203.897   6.9376  140.704   2.4441  142.715   2.4306 -2.011765 3.446936 
1 1 1    6    6    5 o  210.925   2.6236  444.339   9.7076  449.812   19.093  442.431   11.274  211.659   4.5102  210.190   2.6817 1.469391 5.247257 
1 1 1    6    6    6 f  180.119   2.3087  325.766   7.3679  324.212   14.207  326.338   8.6173  179.715   3.9527  180.522   2.3868 -0.8069153 4.617424 
1 1 1    6    6    7 o  106.579   1.6717   0.0000   0.0000  ?   ?   113.694   3.5634  ?   ?   106.579   1.6717      ?      ? 
1 1 1    6    6    8 o   38.989   2.7824   17.540   1.6871   11.757   3.4856   19.310   1.9280   34.084   5.1132   43.894   2.1962 -9.810322 5.564876 
1 1 1    6    6    9 o   86.915   1.3933   76.054   2.4087   79.476   3.2867   72.083   3.5405   89.050   1.8454   84.781   2.0880 4.269226 2.786627 
1 1 1    6    6   10 o  137.919   1.6848  190.871   4.6446  185.254   6.4361  196.974   6.7095  135.808   2.3695  140.031   2.3957 -4.223099 3.369599 
1 1 1    6    6   11 o   90.517   1.3736   81.814   2.4790   77.718   3.3491   86.778   3.6869   88.028   1.9023   93.006   1.9821 -4.977997 2.747226 
1 1 1    6    6   12 o   20.273   3.7761   4.0627   1.7584   7.4428   2.5652   1.0668   2.4150   26.493   5.0234   14.052   5.6392 12.44117 7.552129 
1 1 1    6    6   13 o   46.345   1.8981   21.699   1.7589   22.130   2.4754   21.259   2.4996   46.818   2.6437   45.873   2.7245 0.9448967 3.796280 
1 1 1    6    6   14 o   49.490   1.5733   24.681   1.5571   24.259   2.1984   25.107   2.2057   49.062   2.2404   49.917   2.2093 -0.8555717 3.146541 
1 1 1    6    7    0 o  101.344   1.4978  102.748   3.0353  105.078   4.3336  100.505   4.2526  102.471   2.1145  100.217   2.1217 2.254593 2.995500 
1 1 1    6    7    1 o  227.700   2.5314  519.313   11.512  514.678   15.834  524.510   16.767  226.634   3.4933  228.765   3.6646 -2.130936 5.062876 
1 1 1    6    7    2 o   46.984   2.1280   22.399   1.9723   18.748   2.8513   25.748   2.7312   43.257   3.2957   50.711   2.6930 -7.453419 4.256042 
1 1 1    6    7    3 o  144.322   1.8214  208.999   5.2351  202.915   7.7049  214.216   7.1349  142.358   2.7062  146.286   2.4387 -3.927979 3.642870 
1 1 1    6    7    4 o  232.447   2.5565  541.703   11.884  551.654   16.856  531.868   16.757  234.574   3.5929  230.321   3.6378 4.252441 5.112953 
1 1 1    6    7    5 f  154.448   1.9861  235.533   5.3827  245.946   10.664  231.973   6.2353  156.651   3.4036  152.245   2.0478 4.406601 3.972133 
1 1 1    6    7    6 o   50.044   2.2875   25.187   1.7803   25.001   4.1215   25.230   1.9740   49.885   4.1310   50.203   1.9660 -0.3178635 4.574952 
1 1 1    6    7    7 o  129.692   1.7555  167.617   4.0388  170.678   7.8181  166.502   4.7170  130.428   2.9971  128.956   1.8289 1.471573 3.511063 
1 1 1    6    7    8 o   89.786   1.6260   82.710   2.4001   77.455   5.0841   84.217   2.7226   87.847   2.8937   91.725   1.4841 -3.878197 3.252101 
1 1 1    6    7    9 o   34.202   2.2509   12.487   1.3893   13.660   1.6890   10.033   2.4431   36.893   2.2891   31.512   3.8764 5.380888 4.501839 
1 1 1    6    7   10 o   49.068   1.6693   23.896   1.6178   22.416   2.1021   26.046   2.5337   47.241   2.2249   50.895   2.4891 -3.653946 3.338542 
1 1 1    6    7   11 f   75.001   1.3326   55.961   1.9856   52.619   2.6318   60.377   3.0253   72.432   1.8167   77.571   1.9500 -5.138321 2.665178 
1 1 1    6    7   12 o   35.462   2.6082   13.097   1.8017   10.564   2.6811   15.182   2.4328   32.180   4.1658   38.744   3.1396 -6.564247 5.216455 
1 1 1    6    7   13 o   30.584   2.5711   9.6291   1.5335   12.192   2.1870   7.1495   2.1509   34.702   3.1511   26.466   4.0637 8.236355 5.142254 
1 1 1    6    7   14 o   37.798   2.1622   14.005   1.6024   10.884   2.0755   18.611   2.5213   32.739   3.1697   42.857   2.9416 -10.11766 4.324362 
1 1 1    6    8    0 o  242.204   2.7310  589.990   13.141  570.783   19.570  605.763   17.735  238.562   4.1017  245.845   3.6069 -7.282455 5.462015 
1 1 1    6    8    1 o   78.641   1.3969   61.887   2.1970   61.818   3.1203   61.955   3.0939   78.597   1.9850   78.685   1.9660 -0.8752441E-01 2.793796 
1 1 1    6    8    2 o  150.466   1.7965  226.553   5.4046  230.373   7.7628  222.961   7.5290  151.695   2.5587  149.237   2.5225 2.457947 3.593018 
1 1 1    6    8    3 o  124.757   1.5795  155.689   3.9379  158.035   5.7016  153.549   5.4452  125.654   2.2688  123.861   2.1981 1.792709 3.158965 
1 1 1    6    8    4 o   20.645   4.1126   3.8078   1.4344   5.3849   3.4868   3.4865   1.5738   23.019   6.9738   18.271   4.3611 4.748083 8.225148 
1 1 1    6    8    5 f  276.203   3.4538  773.126   16.909  752.603   32.387  780.815   19.825  273.341   5.9243  279.065   3.5521 -5.724426 6.907600 
1 1 1    6    8    6 f  155.005   2.0412  239.633   5.5284  243.346   10.948  238.363   6.4050  155.717   3.5154  154.294   2.0756 1.423309 4.082417 
1 1 1    6    8    7 o   85.102   1.5751   0.0000   0.0000  ?   ?    72.495   2.6808  ?   ?    85.102   1.5751      ?      ? 
1 1 1    6    8    8 o  114.185   1.6716  130.107   3.3023  131.840   6.6345  129.536   3.8075  114.623   2.8940  113.748   1.6737 0.8751221 3.343142 
1 1 1    6    8    9 o   29.068   2.5299   8.3692   1.4083   7.9854   1.7374   9.1045   2.4047   28.153   3.0856   29.984   4.0100 -1.831203 5.059756 
1 1 1    6    8   10 o   38.734   1.8693   14.421   1.3901   12.858   1.7041   17.527   2.4031   35.764   2.3825   41.704   2.8811 -5.940052 3.738560 
1 1 1    6    8   11 o   45.708   1.6248   19.287   1.3473   17.222   1.5662   25.167   2.6427   41.425   1.8903   49.991   2.6432 -8.565922 3.249573 
1 1 1    6    8   12 o   52.098   1.7906   27.619   1.8436   25.191   2.7517   29.596   2.4833   49.964   2.7537   54.232   2.2895 -4.267284 3.581152 
1 1 1    6    8   13 o   47.997   1.9535   22.679   1.8484   19.908   2.3812   26.881   2.9321   44.414   2.6807   51.581   2.8422 -7.166664 3.906947 
1 1 1    6    8   14 o   25.618   3.5201   7.0296   1.7574   8.8313   2.5159   5.3129   2.4559   29.224   4.3046   22.012   5.5708 7.211445 7.040169 
1 1 1    6    9    0 f  128.733   1.6306  165.869   4.1981  164.229   5.9168  167.531   5.9574  128.092   2.3096  129.374   2.3024 -1.281677 3.261180 
1 1 1    6    9    1 o  173.467   1.9700  301.199   6.8331  292.144   9.5690  310.620   9.7608  170.807   2.8011  176.128   2.7709 -5.320770 3.940090 
1 1 1    6    9    2 o  153.015   1.8082  234.423   5.5309  234.976   7.7078  233.836   7.9412  153.204   2.5155  152.826   2.5981 0.3777771 3.616366 
1 1 1    6    9    3 o  106.601   1.4983  113.481   3.1907  119.577   4.6474  108.046   4.3884  109.302   2.1259  103.899   2.1119 5.403351 2.996593 
1 1 1    6    9    4 o   74.353   1.8267   54.533   2.1833   56.745   4.8981   53.984   2.4390   75.252   3.2545   73.454   1.6602 1.797607 3.653484 
1 1 1    6    9    5 o  273.154   3.3353  742.198   16.021  767.034   31.536  733.558   18.600  275.855   5.7160  270.453   3.4386 5.402863 6.670602 
1 1 1    6    9    6 o   93.252   1.6417   87.261   2.5864   86.807   5.3564   87.399   2.9536   93.052   2.8782   93.451   1.5803 -0.3994522 3.283450 
1 1 1    6    9    7 o   69.921   1.5150   49.450   1.8765   47.983   3.5967   49.999   2.1996   69.168   2.5999   70.673   1.5562 -1.504745 3.030072 
1 1 1    6    9    8 o   86.553   1.5704   76.075   2.3482   73.153   4.6653   77.066   2.7175   85.371   2.7324   87.735   1.5487 -2.364090 3.140740 
1 1 1    6    9    9 o   15.640   3.3268   1.5425   1.2782  -0.2840   1.5905   4.8734   2.1478   9.8498   4.2950   21.431   5.0816 -11.58116 6.653509 
1 1 1    6    9   10 o   23.333   3.1728   5.8921   1.1838   6.0805   1.3359   5.2033   2.5548   24.580   2.7174   22.086   5.7343 2.494026 6.345614 
1 1 1    6    9   11 o   42.865   1.9509   18.490   1.6714   17.966   2.3140   19.062   2.4168   42.233   2.7396   43.498   2.7781 -1.265331 3.901700 
1 1 1    6    9   12 o   65.378   1.5441   42.600   2.0099   38.698   2.6943   47.496   3.0179   62.035   2.1716   68.721   2.1957 -6.686714 3.088219 
1 1 1    6    9   13 o   34.816   2.4288   12.241   1.5782   12.046   1.9088   12.663   2.8058   34.495   2.7668   35.138   3.9926 -0.6425476 4.857589 
1 1 1    6    9   14 o   11.650   3.2944   0.7485   1.2381   1.6856   1.4143  -2.3265   2.5619   13.020   4.4814   10.281   4.8300 2.739320 6.588773 
1 1 1    6   10    0 o  123.812   1.6078  153.397   3.9801  152.045   5.5515  154.826   5.7093  123.252   2.2521  124.372   2.2953 -1.120239 3.215608 
1 1 1    6   10    1 o   89.067   1.5290   79.344   2.7217   75.150   3.8005   83.759   3.8995   86.652   2.1930   91.483   2.1312 -4.830948 3.057988 
1 1 1    6   10    2 o  254.839   2.7561  651.526   14.043  641.690   20.001  661.089   19.722  252.931   3.9539  256.748   3.8407 -3.816727 5.512164 
1 1 1    6   10    3 o  162.977   2.1855  263.918   6.1028  270.427   12.474  261.870   6.9975  164.207   3.7982  161.747   2.1631 2.459290 4.370950 
1 1 1    6   10    4 o   85.067   1.6037   72.768   2.4311   71.715   4.6349   73.168   2.8554   84.619   2.7387   85.514   1.6695 -0.8944702 3.207445 
1 1 1    6   10    5 f  188.045   2.4031  354.050   7.9163  356.228   15.577  353.291   9.1918  188.287   4.1365  187.802   2.4472 0.4848785 4.806201 
1 1 1    6   10    6 o   62.983   1.7742   38.345   1.8984   42.461   4.0010   37.150   2.1566   65.050   3.0753   60.916   1.7702 4.134644 3.548359 
1 1 1    6   10    7 o   63.628   1.6465   38.565   1.7743   44.434   3.7894   36.917   2.0081   66.535   2.8477   60.721   1.6535 5.813457 3.292946 
1 1 1    6   10    8 o   79.358   1.5242   64.015   2.0363   61.586   4.2009   64.761   2.3281   78.295   2.6828   80.420   1.4475 -2.124680 3.048336 
1 1 1    6   10    9 o   50.730   1.4451   24.877   1.4179   22.410   1.7584   29.462   2.3975   47.279   1.8596   54.181   2.2125 -6.902550 2.890230 
1 1 1    6   10   10 f   74.127   1.3412   52.457   1.8841   47.431   2.2773   63.362   3.3544   68.795   1.6551   79.459   2.1108 -10.66421 2.682311 
1 1 1    6   10   11 o   96.315   1.4220   92.715   2.7326   84.886   3.7327  101.756   4.0113   91.950   2.0297  100.681   1.9921 -8.730797 2.843982 
1 1 1    6   10   12 o   33.644   2.6946   11.962   1.6433   12.716   1.9854   10.321   2.9279   35.514   2.7953   31.773   4.6075 3.741024 5.389137 
1 1 1    6   10   13 o   68.649   1.5965   42.463   2.0016   36.071   2.3274   60.624   3.9230   59.864   1.9439   77.434   2.5331 -17.57019 3.193011 
1 1 1    6   11    0 o  159.106   1.8806  253.632   5.9804  248.357   8.5557  258.671   8.3627  157.482   2.7164  160.729   2.6015 -3.246262 3.761190 
1 1 1    6   11    1 o  150.613   1.8287  227.039   5.5045  224.505   7.6205  229.804   7.9598  149.738   2.5446  151.488   2.6272 -1.750473 3.657492 
1 1 1    6   11    2 o   63.634   1.7231   40.932   2.1648   37.689   3.2569   43.499   2.8975   61.348   2.6545   65.921   2.1977 -4.573795 3.446157 
1 1 1    6   11    3 o  185.033   2.4127  337.694   7.6451  353.747   15.721  332.722   8.7494  187.762   4.1863  182.305   2.3997 5.457443 4.825305 
1 1 1    6   11    4 o   90.878   1.8020   81.109   2.5892   85.372   5.9538   80.114   2.8753   92.278   3.2260   89.478   1.6067 2.799866 3.603994 
1 1 1    6   11    5 o  127.445   1.8282  164.558   4.0350  159.115   7.9998  166.415   4.6729  125.951   3.1758  128.939   1.8121 -2.987740 3.656385 
1 1 1    6   11    6 o   91.518   1.6007   84.753   2.5059   82.345   5.0660   85.533   2.8833   90.599   2.7959   92.438   1.5596 -1.839157 3.201437 
1 1 1    6   11    7 o  147.852   1.9440  219.016   5.1079  219.887   9.8234  218.693   5.9799  147.948   3.3199  147.757   2.0236 0.1904602 3.887974 
1 1 1    6   11    8 o   64.607   1.5192   42.096   1.6722   41.462   3.4114   42.297   1.9185   64.229   2.6557   64.986   1.4761 -0.7566147 3.038330 
1 1 1    6   11    9 o   22.000   2.9264   5.1271   1.0782   5.2429   1.2404   4.7691   2.1807   22.824   2.7173   21.176   5.1837 1.648054 5.852768 
1 1 1    6   11   10 o   42.079   1.8944   17.773   1.5607   17.626   2.0076   17.997   2.4810   41.884   2.3966   42.273   2.9345 -0.3890419 3.788826 
1 1 1    6   11   11 o  148.879   1.9499  218.411   5.7316  191.826   7.4184  257.781   9.0278  137.931   2.6892  159.827   2.8242 -21.89568 3.899752 
1 1 1    6   11   12 o   67.020   1.6075   40.388   1.9736   34.141   2.2993   57.872   3.8465   58.283   1.9726   75.757   2.5387 -17.47436 3.214934 
1 1 1    6   11   13 o   35.750   3.8444   0.0000   0.0000  ?   ?    13.097   2.7488  ?   ?    35.750   3.8444      ?      ? 
1 1 1    6   12    0 o   65.698   1.6382   43.086   2.1451   44.638   3.1901   41.805   2.8981   66.773   2.3888   64.623   2.2423 2.149307 3.276316 
1 1 1    6   12    1 o   34.215   3.0176   11.806   2.0369   9.4438   2.8412   14.304   2.9216   30.665   4.6326   37.765   3.8681 -7.099186 6.035207 
1 1 1    6   12    2 f  109.114   1.7717  117.895   3.3154  121.755   6.7808  116.682   3.8007  110.241   3.0755  107.987   1.7598 2.254333 3.543339 
1 1 1    6   12    3 o   96.440   1.7333   92.511   2.9171   94.419   5.7964   91.863   3.3757   97.070   2.9857   95.811   1.7617 1.258636 3.466652 
1 1 1    6   12    4 o   75.633   1.7848   60.003   2.2483   52.435   4.5902   62.392   2.5788   72.307   3.1741   78.958   1.6330 -6.651024 3.569507 
1 1 1    6   12    5 o  166.390   2.1261  276.178   6.2509  281.128   12.172  274.406   7.2848  167.272   3.6385  165.508   2.2007 1.763855 4.252253 
1 1 1    6   12    6 o  128.267   1.8149  166.641   4.1178  161.520   7.9064  168.547   4.8237  126.811   3.1174  129.724   1.8592 -2.913033 3.629716 
1 1 1    6   12    7 o   85.144   1.5133   72.832   2.2455   72.336   4.4398   73.002   2.6030   84.899   2.6148   85.390   1.5242 -0.4908600 3.026564 
1 1 1    6   12    8 o   36.003   2.1835   13.484   1.3628   12.212   2.6475   13.942   1.5896   34.737   3.8109   37.269   2.1326 -2.532257 4.366982 
1 1 1    6   12    9 o  112.439   1.7473  128.788   3.7928  120.499   6.1249  133.944   4.8303  109.377   2.7999  115.501   2.0910 -6.124092 3.494567 
1 1 1    6   12   10 o   41.686   1.8467   16.539   1.4889   13.947   1.8405   21.448   2.5327   37.232   2.4717   46.139   2.7446 -8.907459 3.693483 
1 1 1    6   12   11 o   49.287   1.8278   20.823   1.6478   15.868   1.9148   34.967   3.2350   39.700   2.4116   58.875   2.7474 -19.17480 3.655648 
1 1 1    6   12   12 o   52.393   3.0059   0.0000   0.0000  ?   ?    27.766   3.1497  ?   ?    52.393   3.0059      ?      ? 
1 1 1    6   12   13 o   89.410   2.2670   0.0000   0.0000  ?   ?    80.572   4.0538  ?   ?    89.410   2.2670      ?      ? 
1 1 1    6   13    0 o   48.125   2.2128   23.399   2.1094   26.642   2.9496   20.003   3.0180   51.575   2.8595   44.675   3.3777 6.900085 4.425602 
1 1 1    6   13    1 o  172.270   2.4193  297.616   7.7654  297.093   13.755  297.861   9.4082  172.084   3.9966  172.456   2.7277 -0.3718262 4.838685 
1 1 1    6   13    2 o  249.412   3.1413  612.840   13.533  649.130   27.539  601.287   15.538  253.902   5.4231  244.921   3.1720 8.980850 6.282646 
1 1 1    6   13    3 o   85.252   1.7580   74.115   2.5525   70.303   5.1612   75.349   2.9368   83.735   3.0818   86.769   1.6923 -3.033638 3.515918 
1 1 1    6   13    4 o   91.400   1.7447   82.071   2.6088   86.551   5.7328   80.901   2.9297   92.893   3.0857   89.907   1.6293 2.985329 3.489446 
1 1 1    6   13    5 o  123.915   1.6620  153.793   3.7142  154.156   6.9728  153.649   4.3887  123.956   2.8126  123.874   1.7714 0.8175659E-01 3.323938 
1 1 1    6   13    6 o  161.741   2.0724  262.652   5.9805  262.313   11.413  262.781   7.0218  161.536   3.5326  161.945   2.1679 -0.4085083 4.144825 
1 1 1    6   13    7 o   43.267   1.7271   18.300   1.3659   20.013   2.5578   17.617   1.6156   44.613   2.8667   41.920   1.9269 2.692966 3.454130 
1 1 1    6   13    8 o  100.191   1.5497  104.139   2.7408   93.409   5.1694  108.335   3.2325   96.391   2.6815  103.991   1.5542 -7.599823 3.099348 
1 1 1    6   13    9 o  113.334   1.8204  134.121   3.9477  108.131   6.1878  151.961   5.1265  103.612   2.9860  123.056   2.0830 -19.44398 3.640776 
1 1 1    6   13   10 o   34.536   3.1314   11.236   1.9987   7.4533   2.4770   18.295   3.3839   26.616   4.8312   42.456   3.9853 -15.83946 6.262798 
1 1 1    6   13   11 o   28.232   5.5686   0.0000   0.0000  ?   ?    8.5232   3.0324  ?   ?    28.232   5.5686      ?      ? 
1 1 1    6   13   12 o   54.162   2.9264   0.0000   0.0000  ?   ?    29.693   3.1700  ?   ?    54.162   2.9264      ?      ? 
1 1 1    6   13   13 o   46.375   3.0280   0.0000   0.0000  ?   ?    21.874   2.8085  ?   ?    46.375   3.0280      ?      ? 
1 1 1    6   14    0 o  126.460   1.9416  159.297   4.6475  163.042   8.0323  157.412   5.6982  127.535   3.1490  125.386   2.2723 2.149437 3.883270 
1 1 1    6   14    1 o  245.813   3.1590  605.837   13.373  610.450   26.999  604.338   15.394  246.109   5.4852  245.518   3.1351 0.5904694 6.317969 
1 1 1    6   14    2 o   52.389   2.3123   27.221   2.0060   28.085   4.3109   26.982   2.2664   52.870   4.0769   51.909   2.1831 0.9614220 4.624566 
1 1 1    6   14    3 o  173.718   2.2624  299.619   6.8294  309.049   13.689  296.494   7.8803  175.385   3.9024  172.051   2.2901 3.334763 4.524758 
1 1 1    6   14    4 o  176.177   2.3180  307.902   7.0840  319.386   14.253  304.135   8.1637  178.149   4.0003  174.205   2.3431 3.943878 4.636018 
1 1 1    6   14    5 o   89.815   1.5566   79.501   2.4694   83.722   4.8517   78.025   2.8688   91.352   2.6555   88.278   1.6248 3.073479 3.113144 
1 1 1    6   14    6 o   98.112   1.6184   98.200   2.7606   93.108   5.4126   99.990   3.2094   96.296   2.8104   99.928   1.6059 -3.632210 3.236818 
1 1 1    6   14    7 o   40.423   2.0474   15.569   1.4572   18.338   2.9477   14.673   1.6763   42.616   3.4585   38.231   2.1924 4.384686 4.094811 
1 1 1    6   14    8 o  140.268   1.9156  202.949   4.7259  187.721   9.0351  208.684   5.5450  136.323   3.3138  144.214   1.9225 -7.890533 3.831130 
1 1 1    6   14    9 o   34.802   2.3699   12.388   1.5572   11.714   2.6478   12.744   1.9254   34.013   3.8923   35.592   2.7049 -1.578590 4.739851 
1 1 1    6   14   10 o   27.028   3.7120   8.9563   1.5843   9.9467   1.7954   5.4718   3.3676   31.398   2.8591   22.659   6.8514 8.739193 7.424014 
1 1 1    6   14   11 o   48.641   3.2808   0.0000   0.0000  ?   ?    23.934   3.1916  ?   ?    48.641   3.2808      ?      ? 
1 1 1    6   14   12 o   27.828   5.9745   0.0000   0.0000  ?   ?    8.4989   3.2294  ?   ?    27.828   5.9745      ?      ? 
1 1 1    6   15    0 o  170.764   2.3521  295.641   6.8169  286.651   13.929  298.472   7.8170  168.892   4.1237  172.635   2.2640 -3.742874 4.704290 
1 1 1    6   15    1 o   65.428   1.8632   43.172   2.1463   42.312   4.1640   43.483   2.5047   64.949   3.2056   65.906   1.9002 -0.9574661 3.726469 
1 1 1    6   15    2 o   45.586   2.8452   20.023   2.0764   22.358   4.7586   19.474   2.3076   47.090   5.0526   44.081   2.6175 3.009647 5.690323 
1 1 1    6   15    3 o   97.155   1.7785   92.132   2.8398   99.039   6.2285   90.319   3.1908   99.326   3.1354   94.984   1.6796 4.342331 3.556930 
1 1 1    6   15    4 o   93.420   1.7096   85.293   2.7379   91.819   5.6576   83.298   3.1286   95.634   2.9579   91.207   1.7151 4.426491 3.419204 
1 1 1    6   15    5 o  114.108   1.6330  128.486   3.3323  134.995   6.4159  126.082   3.8994  116.002   2.7654  112.215   1.7375 3.786011 3.265961 
1 1 1    6   15    6 o   93.653   1.5020   88.331   2.5234   87.170   4.7599   88.785   2.9760   93.159   2.5547   94.146   1.5805 -0.9867401 3.004095 
1 1 1    6   15    7 o   31.359   2.3998   10.906   1.2659   8.0287   2.4155   11.995   1.4863   28.144   4.2914   34.575   2.1495 -6.430851 4.799628 
1 1 1    6   15    8 o   27.846   2.5233   0.0000   0.0000  ?   ?    7.7966   1.4053  ?   ?    27.846   2.5233      ?      ? 
1 1 1    6   15    9 o   16.845   3.8211   2.8645   1.4424   2.8001   2.2771   2.9076   1.8640   16.924   5.6890   16.767   5.1028 0.1566181 7.642183 
1 1 1    6   15   10 o  128.774   2.6382   0.0000   0.0000  ?   ?   167.168   6.7946  ?   ?   128.774   2.6382      ?      ? 
1 1 1    6   15   11 o   50.081   3.2553   0.0000   0.0000  ?   ?    25.444   3.2606  ?   ?    50.081   3.2553      ?      ? 
1 1 1    6   15   12 o   73.082   2.4864   0.0000   0.0000  ?   ?    53.952   3.6342  ?   ?    73.082   2.4864      ?      ? 
1 1 1    6   16    0 o   52.219   2.1253   26.116   1.9058   29.792   3.9797   25.022   2.1709   54.457   3.6540   49.981   2.1717 4.475857 4.250615 
1 1 1    6   16    1 o   85.074   1.7033   74.666   2.4798   68.393   4.9324   76.787   2.8687   82.563   2.9870   87.585   1.6377 -5.021782 3.406529 
1 1 1    6   16    2 o   37.351   2.6739   14.186   1.7846   13.687   3.3664   14.381   2.1046   36.840   4.5689   37.862   2.7793 -1.022259 5.347860 
1 1 1    6   16    3 o  101.527   1.7452  103.658   3.0030  102.800   6.1845  103.922   3.4351  101.177   3.0563  101.877   1.6859 -0.6999359 3.490451 
1 1 1    6   16    4 o  100.911   1.6922  102.767   3.0088  100.597   5.8279  103.556   3.5132  100.122   2.9104  101.699   1.7272 -1.577393 3.384334 
1 1 1    6   16    5 o   47.260   2.1169   23.738   1.7862   19.506   3.2217   25.616   2.1463   43.979   3.6628   50.540   2.1234 -6.561295 4.233785 
1 1 1    6   16    6 o   68.306   1.5390   48.277   1.8430   43.822   3.5247   49.953   2.1621   66.002   2.6701   70.609   1.5310 -4.606209 3.077941 
1 1 1    6   16    7 o   26.810   2.7547   8.1529   1.1678   6.0720   2.3249   8.8551   1.3505   23.933   5.0178   29.687   2.2746 -5.754036 5.509313 
1 1 1    6   16    8 o   29.155   2.8637   9.0327   1.3488   8.1811   2.7555   9.3010   1.5467   27.890   5.1321   30.419   2.5423 -2.528666 5.727314 
1 1 1    6   16    9 o   53.285   1.6647   29.422   1.6982   25.111   2.7154   32.191   2.1763   49.933   2.7190   56.637   1.9213 -6.703331 3.329317 
1 1 1    6   16   10 o   33.197   5.1197   0.0000   0.0000  ?   ?    11.354   3.3992  ?   ?    33.197   5.1197      ?      ? 
1 1 1    6   16   11 o   47.721   3.6351   0.0000   0.0000  ?   ?    23.185   3.4694  ?   ?    47.721   3.6351      ?      ? 
1 1 1    6   16   12 o   62.171   2.6168   0.0000   0.0000  ?   ?    39.075   3.2538  ?   ?    62.171   2.6168      ?      ? 
1 1 1    6   17    0 o   93.963   1.7621   92.528   2.7654   81.220   5.6294   96.125   3.1749   89.936   3.1297   97.989   1.6200 -8.052505 3.524115 
1 1 1    6   17    1 o   24.903   3.9031   7.4945   1.7234   3.9266   3.4862   8.6485   1.9826   20.472   7.0369   29.335   3.3793 -8.863239 7.806256 
1 1 1    6   17    2 o   66.637   1.7532   45.331   2.0480   42.859   3.9621   46.233   2.3924   65.329   3.0325   67.946   1.7605 -2.617722 3.506450 
1 1 1    6   17    3 o   45.964   2.3844   21.016   1.9210   21.667   3.7986   20.792   2.2267   46.387   4.0944   45.542   2.4447 0.8458672 4.768735 
1 1 1    6   17    4 o  156.501   2.1433  245.015   5.7604  248.773   11.700  243.812   6.6181  157.069   3.7244  155.933   2.1221 1.136185 4.286539 
1 1 1    6   17    5 f   60.832   1.6844   37.195   1.8745   37.108   3.4301   37.232   2.2383   60.726   2.8242   60.938   1.8365 -0.2115135 3.368834 
1 1 1    6   17    6 o   71.690   1.4390   52.454   1.8914   49.284   3.3942   53.881   2.2779   70.044   2.4229   73.336   1.5531 -3.291702 2.877945 
1 1 1    6   17    7 o  122.526   1.7710  152.679   4.0115  146.236   7.1283  155.666   4.8530  120.485   2.9582  124.567   1.9479 -4.082344 3.541913 
1 1 1    6   17    8 o   31.989   3.1012   11.000   1.6321   9.7338   3.2264   11.436   1.8920   30.295   5.5302   33.683   2.8085 -3.387899 6.202483 
1 1 1    6   17    9 o   80.739   2.5104   0.0000   0.0000  ?   ?    65.664   4.0537  ?   ?    80.739   2.5104      ?      ? 
1 1 1    6   17   10 o   39.877   4.3307   0.0000   0.0000  ?   ?    16.269   3.4540  ?   ?    39.877   4.3307      ?      ? 
1 1 1    6   17   11 o   62.645   2.9627   0.0000   0.0000  ?   ?    39.836   3.7120  ?   ?    62.645   2.9627      ?      ? 
1 1 1    6   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   18    0 o  144.072   2.1593  203.808   5.0377  216.331   11.237  200.659   5.6357  146.612   3.8324  141.531   1.9910 5.080414 4.318676 
1 1 1    6   18    1 o  143.444   2.0930  207.023   5.0961  205.549   10.473  207.480   5.8333  142.970   3.6627  143.918   2.0266 -0.9484406 4.186025 
1 1 1    6   18    2 o  106.378   1.8570  112.216   3.2028  115.740   7.0847  111.311   3.5906  107.321   3.3007  105.436   1.7028 1.885094 3.714057 
1 1 1    6   18    3 o   80.801   1.8001   65.738   2.3769   65.235   5.1506   65.874   2.6793   80.508   3.1988   81.093   1.6520 -0.5848312 3.600189 
1 1 1    6   18    4 o   32.263   3.4911   11.925   1.6432   9.0352   3.6707   12.649   1.8376   29.050   6.4840   35.475   2.5900 -6.425425 6.982197 
1 1 1    6   18    5 o   78.760   1.6258   63.027   2.2225   60.750   4.3862   63.813   2.5780   77.714   2.8221   79.806   1.6152 -2.092583 3.251570 
1 1 1    6   18    6 o   93.606   1.5656   90.907   2.7544   78.987   4.6114   97.518   3.4343   88.598   2.6024   98.613   1.7413 -10.01541 3.131280 
1 1 1    6   18    7 o  102.827   1.6285  109.590   3.1342   96.030   5.3051  116.861   3.8847   97.697   2.7151  107.957   1.7992 -10.26038 3.257094 
1 1 1    6   18    8 o   77.063   1.6986   61.108   2.3746   56.351   4.3162   63.173   2.8437   74.767   2.8864   79.358   1.7917 -4.591125 3.397259 
1 1 1    6   18    9 o   46.532   3.7800   0.0000   0.0000  ?   ?    22.026   3.5179  ?   ?    46.532   3.7800      ?      ? 
1 1 1    6   18   10 o   24.732   6.6910   0.0000   0.0000  ?   ?    6.6726   3.3898  ?   ?    24.732   6.6910      ?      ? 
1 1 1    6   18   11 o   86.739   2.5269   0.0000   0.0000  ?   ?    75.994   4.3836  ?   ?    86.739   2.5269      ?      ? 
1 1 1    6   19    0 o   55.849   2.2027   30.056   1.9094   33.460   4.5542   29.330   2.1032   57.597   3.9535   54.101   1.9438 3.496445 4.405469 
1 1 1    6   19    1 o   67.783   2.1255   42.754   2.1215   51.474   5.5061   41.234   2.2990   71.417   3.8549   64.150   1.7919 7.267258 4.250981 
1 1 1    6   19    2 o   50.195   2.7273   26.756   1.9947   23.543   4.8467   27.411   2.1887   48.111   5.0370   52.279   2.0933 -4.167263 5.454606 
1 1 1    6   19    3 o  111.230   1.8817  123.967   3.4727  125.258   7.4001  123.602   3.9326  111.423   3.3207  111.036   1.7709 0.3876648 3.763394 
1 1 1    6   19    4 f   55.624   2.1070   31.642   1.9161   30.272   4.1084   32.023   2.1661   54.735   3.7530   56.512   1.9165 -1.777260 4.214010 
1 1 1    6   19    5 o   40.013   2.3875   15.104   1.6831   18.506   3.4266   14.022   1.9323   42.697   4.0126   37.329   2.5882 5.368622 4.774942 
1 1 1    6   19    6 o   98.632   1.5972  100.081   2.9793   89.885   4.9766  105.777   3.7194   94.549   2.6318  102.715   1.8105 -8.165726 3.194416 
1 1 1    6   19    7 o   62.822   1.7760   41.846   1.8807   35.705   3.7450   43.918   2.1749   59.462   3.1491   66.182   1.6431 -6.720036 3.551956 
1 1 1    6   19    8 o   45.469   1.7408   21.252   1.5492   17.860   2.3158   23.999   2.0843   42.077   2.7519   48.860   2.1329 -6.783539 3.481682 
1 1 1    6   19    9 o   33.298   5.1572   0.0000   0.0000  ?   ?    11.436   3.4345  ?   ?    33.298   5.1572      ?      ? 
1 1 1    6   19   10 o  112.869   2.4888   0.0000   0.0000  ?   ?   128.756   5.6181  ?   ?   112.869   2.4888      ?      ? 
1 1 1    6   19   11 o   56.057   3.0900   0.0000   0.0000  ?   ?    32.062   3.4644  ?   ?    56.057   3.0900      ?      ? 
1 1 1    6   20    0 o   39.244   3.1819   17.177   1.7739   13.460   4.2968   17.941   1.9476   36.215   5.9323   42.273   2.3036 -6.057739 6.363854 
1 1 1    6   20    1 o   98.573   1.9353   98.532   2.9853   96.495   6.8267   99.014   3.3195   97.751   3.4919   99.394   1.6699 -1.642586 3.870600 
1 1 1    6   20    2 o   54.833   2.4471   30.908   1.9282   29.559   4.8720   31.159   2.0997   53.926   4.5173   55.740   1.8835 -1.814178 4.894206 
1 1 1    6   20    3 o  107.327   1.8153  113.775   3.1829  119.246   6.9928  112.345   3.5747  108.775   3.2143  105.879   1.6881 2.895844 3.630657 
1 1 1    6   20    4 o   68.040   1.8284   47.234   1.9984   45.488   4.3960   47.688   2.2436   67.108   3.2753   68.971   1.6265 -1.862877 3.656895 
1 1 1    6   20    5 o  143.599   2.8389   0.0000   0.0000  ?   ?   207.530   8.1532  ?   ?   143.599   2.8389      ?      ? 
1 1 1    6   20    6 o   31.432   3.4501   0.0000   0.0000  ?   ?    9.9974   2.1689  ?   ?    31.432   3.4501      ?      ? 
1 1 1    6   20    7 o  124.052   1.9283  160.614   4.2628  142.840   7.8935  167.932   5.0648  118.790   3.3224  129.314   1.9584 -10.52361 3.856658 
1 1 1    6   20    8 o   62.232   1.5437   39.900   1.8202   35.755   3.0258   42.251   2.2787   59.577   2.5394   64.887   1.7559 -5.309738 3.087343 
1 1 1    6   20    9 o   29.388   6.0003   0.0000   0.0000  ?   ?    9.3107   3.4048  ?   ?    29.388   6.0003      ?      ? 
1 1 1    6   20   10 o  131.618   2.6484   0.0000   0.0000  ?   ?   175.205   6.9714  ?   ?   131.618   2.6484      ?      ? 
1 1 1    6   21    0 o   37.902   2.7571   13.109   1.7012   17.073   3.9359   12.198   1.8866   40.971   4.8033   34.832   2.7081 6.139816 5.514119 
1 1 1    6   21    1 o   42.733   2.4650   18.381   1.7231   18.519   3.7386   18.344   1.9417   42.720   4.3756   42.745   2.2712 -0.2462769E-01 4.929965 
1 1 1    6   21    2 o   66.131   1.7431   44.090   1.9438   43.746   4.0305   44.195   2.2188   65.866   3.0597   66.396   1.6709 -0.5304489 3.486180 
1 1 1    6   21    3 o   74.492   1.7139   54.855   2.0918   57.431   4.5758   54.174   2.3520   75.467   3.0317   73.517   1.5996 1.950081 3.427788 
1 1 1    6   21    4 f  111.625   1.7535  123.585   3.5712  129.179   6.6396  121.308   4.2361  113.272   2.9308  109.979   1.9259 3.293625 3.506967 
1 1 1    6   21    5 o   50.794   2.5027   0.0000   0.0000  ?   ?    25.957   2.5424  ?   ?    50.794   2.5027      ?      ? 
1 1 1    6   21    6 o   86.229   1.6650   73.785   2.6429   77.274   4.8396   72.302   3.1549   87.573   2.7632   84.884   1.8583 2.688072 3.329955 
1 1 1    6   21    7 o  143.623   2.1477  213.989   5.3855  197.267   10.395  220.124   6.2964  139.284   3.7315  147.961   2.1277 -8.677231 4.295501 
1 1 1    6   21    8 o   21.377   3.1130   5.2346   1.1923   3.6690   2.1763   5.9059   1.4251   18.596   5.4830   24.158   2.9496 -5.562037 6.226039 
1 1 1    6   21    9 o   26.743   6.3535   0.0000   0.0000  ?   ?    7.9284   3.3525  ?   ?    26.743   6.3535      ?      ? 
1 1 1    6   21   10 o   68.384   2.7950   0.0000   0.0000  ?   ?    47.497   3.8226  ?   ?    68.384   2.7950      ?      ? 
1 1 1    6   22    0 o  120.179   1.9596  146.870   3.8314  143.016   8.3071  147.911   4.3181  118.917   3.4928  121.441   1.7778 -2.523361 3.919234 
1 1 1    6   22    1 o   51.722   2.2672   27.086   1.8559   26.850   4.1913   27.144   2.0699   51.436   4.0743   52.008   1.9900 -0.5714607 4.534336 
1 1 1    6   22    2 o  132.845   1.9053  175.498   4.3511  181.527   8.8640  173.584   4.9942  134.133   3.3042  131.557   1.8981 2.575943 3.810571 
1 1 1    6   22    3 o   85.177   1.7396   73.037   2.6784   72.588   4.9967   73.218   3.1726   84.904   2.9426   85.449   1.8564 -0.5453796 3.479239 
1 1 1    6   22    4 o   17.365   4.1240   2.0690   1.8567   5.3443   2.9292  -0.1308   2.4006   22.348   6.2893   12.382   5.3362 9.965730 8.248052 
1 1 1    6   22    5 o   12.985   3.8109   0.2539   1.6232   1.4146   2.5424  -0.5447   2.1090   14.886   5.8490   11.084   4.8868 3.802497 7.621849 
1 1 1    6   22    6 o   78.010   2.0053   62.268   3.0823   54.860   4.5894   68.356   4.1603   73.649   3.1157   82.370   2.5254 -8.720703 4.010599 
1 1 1    6   22    7 o   59.050   1.7942   36.609   1.9963   30.114   3.2630   40.495   2.5238   54.605   2.9878   63.496   1.9874 -8.891254 3.588394 
1 1 1    6   22    8 o   13.282   4.3851   0.0000   0.0000  ?   ?    1.7413   1.3530  ?   ?    13.282   4.3851      ?      ? 
1 1 1    6   22    9 o   92.596   2.5249   0.0000   0.0000  ?   ?    86.592   4.6759  ?   ?    92.596   2.5249      ?      ? 
1 1 1    6   23    0 o   72.888   1.6961   51.558   2.1441   57.037   4.3804   49.832   2.4588   75.270   2.9098   70.506   1.7437 4.763039 3.392283 
1 1 1    6   23    1 o   51.723   1.9098   26.663   1.6696   27.384   3.4797   26.448   1.9030   52.090   3.3400   51.355   1.8528 0.7357254 3.819517 
1 1 1    6   23    2 o   70.144   1.8576   49.515   2.3738   49.538   4.3764   49.505   2.8255   70.062   3.1233   70.226   2.0117 -0.1644745 3.715100 
1 1 1    6   23    3 o   36.256   2.7848   13.947   1.7986   11.967   3.2926   14.789   2.1473   34.204   4.8131   38.308   2.8027 -4.103683 5.569644 
1 1 1    6   23    4 o   25.928   3.7277   7.6395   1.8432   4.7142   2.9147   9.5889   2.3794   21.130   6.3711   30.727   3.8719 -9.596693 7.455310 
1 1 1    6   23    5 f   53.745   2.2204   30.389   2.1853   26.145   3.8249   32.446   2.6626   50.711   3.7713   56.779   2.3447 -6.067131 4.440760 
1 1 1    6   23    6 o   60.768   1.8188   38.287   2.0760   33.784   3.4957   40.741   2.5802   57.846   3.0215   63.691   2.0256 -5.844830 3.637683 
1 1 1    6   23    7 o   30.427   2.9902   10.072   1.6651   7.6954   2.6300   11.662   2.1510   26.913   5.0718   33.941   3.1688 -7.027853 5.980312 
1 1 1    6   23    8 o   42.393   1.6135   16.882   1.2356   21.081   2.4235   15.407   1.4363   45.644   2.6547   39.141   1.8348 6.502716 3.227081 
1 1 1    6   23    9 o  101.854   2.4880   0.0000   0.0000  ?   ?   105.723   5.0682  ?   ?   101.854   2.4880      ?      ? 
1 1 1    6   24    0 o   21.402   4.1149   4.3357   1.6390   6.3420   3.2404   3.6460   1.8999   24.255   6.5330   18.550   5.0050 5.705093 8.229869 
1 1 1    6   24    1 o   42.425   2.3487   18.597   1.8406   17.080   3.2352   19.323   2.2382   41.027   3.9427   43.823   2.5537 -2.795547 4.697489 
1 1 1    6   24    2 o   55.348   1.8399   31.321   1.9243   29.313   3.2579   32.396   2.3847   53.900   3.0222   56.795   2.0993 -2.895073 3.679780 
1 1 1    6   24    3 f   24.910   3.1249   6.3737   1.4145   6.6875   2.5246   6.2301   1.7078   25.030   5.2149   24.791   3.4444 0.2391758 6.249710 
1 1 1    6   24    4 o   35.176   2.5585   12.371   1.7852   14.689   2.7189   10.614   2.3669   38.034   3.5743   32.319   3.6617 5.714695 5.116999 
1 1 1    6   24    5 o   78.736   1.8054   63.131   2.5833   60.700   4.7338   64.162   3.0828   77.528   3.0530   79.944   1.9281 -2.416008 3.610875 
1 1 1    6   24    6 o   74.417   1.6992   56.009   2.3584   55.115   4.1518   56.435   2.8657   73.880   2.8098   74.954   1.9116 -1.073944 3.398414 
1 1 1    6   24    7 o   21.487   3.8937   4.8272   1.6559   6.2014   2.6766   3.9751   2.1076   23.801   5.6914   19.173   5.3152 4.628120 7.787378 
1 1 1    6   24    8 o   52.309   1.6191   28.820   1.5393   24.567   2.7235   30.815   1.8659   49.242   2.7655   55.376   1.6847 -6.134525 3.238216 
1 1 1    6   25    0 o  119.390   1.8419  145.501   3.9924  139.202   7.3171  148.171   4.7640  117.324   3.1183  121.455   1.9612 -4.130806 3.683815 
1 1 1    6   25    1 o   52.017   2.0652   25.750   1.9620   31.228   3.7550   23.693   2.3010   55.515   3.3820   48.518   2.3713 6.997356 4.130489 
1 1 1    6   25    2 o  102.786   1.7035  108.474   3.1945  101.155   5.7666  111.715   3.8371  100.084   2.8809  105.488   1.8188 -5.404091 3.406943 
1 1 1    6   25    3 o  159.647   2.2756  259.875   6.4520  253.580   12.313  262.257   7.5753  157.863   3.8998  161.432   2.3463 -3.568848 4.551185 
1 1 1    6   25    4 o   51.052   2.0922   25.732   2.0703   28.737   3.4507   24.041   2.5878   53.276   3.2385   48.828   2.6499 4.447205 4.184480 
1 1 1    6   25    5 o   39.300   2.6577   15.547   1.9662   16.203   3.4451   15.230   2.3945   39.799   4.3281   38.800   3.0857 0.9988327 5.315426 
1 1 1    6   25    6 o   42.260   2.3435   19.039   1.8475   15.556   3.0676   21.021   2.3143   38.924   3.9405   45.597   2.5378 -6.672993 4.686995 
1 1 1    6   25    7 o   41.779   2.3776   18.612   1.8097   15.531   3.1620   20.113   2.2069   38.919   4.0622   44.638   2.4720 -5.719414 4.755243 
1 1 1    6   26    0 o   16.480   3.8154   2.0726   1.8284  -2.2676   2.8976   4.9443   2.3570   11.491   5.3186   21.470   5.4718 -9.978512 7.630744 
1 1 1    6   26    1 o   68.094   1.7505   48.175   2.2506   41.727   3.7278   51.874   2.8232   64.311   2.8982   71.877   1.9639 -7.565895 3.500951 
1 1 1    6   26    2 o   64.819   1.8509   43.439   2.2333   39.225   3.8526   45.572   2.7407   62.289   3.0925   67.348   2.0347 -5.058525 3.701859 
1 1 1    6   26    3 o  104.650   1.8685  112.116   3.4100  107.337   6.6628  113.812   3.9692  102.870   3.2385  106.430   1.8647 -3.560844 3.736942 
1 1 1    6   26    4 o   26.920   4.1812   7.8899   2.0397   7.2703   3.8344   8.1344   2.4088   25.666   7.1870   28.173   4.2750 -2.507078 8.362323 
1 1 1    6   26    5 o   51.695   2.0933   26.153   2.0485   30.127   3.6252   24.288   2.4829   54.375   3.3335   49.016   2.5328 5.359398 4.186541 
1 1 1    6   26    6 o   34.846   2.6273   12.218   1.7683   13.094   2.9485   11.726   2.2097   35.723   4.1269   33.969   3.2526 1.754448 5.254562 
1 1 1    6   27    0 o   67.069   1.6750   45.023   2.1142   46.170   3.6959   44.465   2.5775   67.618   2.7329   66.519   1.9374 1.099701 3.349996 
1 1 1    6   27    1 o   72.441   1.7558   56.266   2.3023   44.260   3.9985   62.221   2.8159   66.156   3.0220   78.725   1.7884 -12.56894 3.511570 
1 1 1    6   27    2 o   60.697   1.7523   37.850   2.0540   34.182   3.2770   40.224   2.6362   58.156   2.8174   63.238   2.0843 -5.082050 3.504584 
1 1 1    6   27    3 o   48.603   2.7635   25.478   2.3418   21.583   4.4054   27.012   2.7647   45.549   4.8359   51.656   2.6761 -6.106869 5.526952 
1 1 1    6   27    4 o  125.057   1.9645  155.710   4.2138  163.718   8.6362  153.208   4.8274  126.731   3.4073  123.384   1.9563 3.346718 3.928941 
1 1 1    6   27    5 o   25.867   3.8579   8.3283   1.8655   4.0106   3.3066   10.344   2.2594   19.893   6.8518   31.842   3.5479 -11.94844 7.715813 
1 1 1    6   28    0 o   21.954   3.9378   5.0658   1.6734   6.0662   2.8355   4.5313   2.0728   23.466   6.0142   20.442   5.0848 3.024328 7.875641 
1 1 1    6   28    1 o   73.226   1.5942   54.415   2.1841   53.134   3.8135   55.041   2.6644   72.467   2.6312   73.985   1.8006 -1.518646 3.188318 
1 1 1    6   28    2 o   76.882   1.7899   56.929   2.4513   65.997   4.8492   53.817   2.8411   80.634   3.0069   73.131   1.9425 7.503563 3.579773 
1 1 1    6   28    3 o   85.781   1.8817   70.226   2.7314   82.345   5.8554   66.856   3.0879   90.019   3.2523   81.542   1.8935 8.476906 3.763352 
1 1 1    6   28    4 o   16.123   3.8758   2.2270   1.9176  -4.5315   3.7124   4.6862   2.2394   11.647   5.5823   20.599   5.3782 -8.951900 7.751616 
1 1 1    6   29    0 o   59.576   2.0886   34.961   2.2068   38.193   4.3378   33.832   2.5633   61.206   3.5436   57.946   2.2118 3.260265 4.177203 
1 1 1    6   29    1 o  111.634   1.7376  126.717   3.5250  123.924   6.4849  127.888   4.1997  110.513   2.9340  112.755   1.8623 -2.241867 3.475138 
1 1 1    6   29    2 f   39.474   2.8553   16.290   2.0370   16.048   3.7712   16.389   2.4204   38.924   4.8444   40.025   3.0236 -1.101055 5.710542 
1 1 1    7    0    0 o   22.047   5.4398   6.8957   2.2279   7.7452   2.6456   4.8247   4.1310   26.074   5.8168   18.020   9.1941 0.000000 0.000000 
1 1 1    7    0    1 o  109.595   2.2364  120.411   4.8903  117.542   6.7777  123.526   7.0629  108.235   3.1368  110.956   3.1886 0.000000 0.000000 
1 1 1    7    0    2 o   11.628   5.1235   0.8776   2.1429   1.8073   3.9797   0.4980   2.5430   13.433   8.1521   9.8228   6.2085 0.000000 0.000000 
1 1 1    7    0    3 o  283.160   4.3848  805.422   24.729  799.562   33.617  812.332   36.505  282.091   5.9644  284.229   6.4291 0.000000 0.000000 
1 1 1    7    0    4 o   53.127   2.7176   28.804   2.8464   26.775   4.0910   30.707   3.9630   51.232   4.0420   55.021   3.6337 0.000000 0.000000 
1 1 1    7    0    5 o  123.203   2.2016  152.261   5.4169  154.509   7.6631  150.016   7.6581  124.116   3.0913  122.290   3.1357 0.000000 0.000000 
1 1 1    7    0    6 o   75.985   2.3884   58.215   3.5810   58.464   4.7603   57.891   5.4351   76.213   3.1345   75.757   3.6047 0.000000 0.000000 
1 1 1    7    0    7 o  147.864   2.4925  219.544   7.3546  218.489   10.169  220.701   10.649  147.505   3.4513  148.224   3.5971 0.000000 0.000000 
1 1 1    7    0    8 o   93.718   2.1677   88.073   4.0581   88.073   4.0581   88.073   4.0581   93.718   2.1677   93.718   2.1677 0.000000 0.000000 
1 1 1    7    0    9 o   98.488   2.1252   97.313   4.1817   97.313   4.1817   97.313   4.1817   98.488   2.1252   98.488   2.1252 0.000000 0.000000 
1 1 1    7    0   10 o   75.683   2.0835   57.516   3.1484   57.516   3.1484   57.516   3.1484   75.683   2.0835   75.683   2.0835 0.000000 0.000000 
1 1 1    7    0   11 o  190.331   3.1813  364.325   12.102  364.325   12.102  364.325   12.102  190.331   3.1813  190.331   3.1813 0.000000 0.000000 
1 1 1    7    0   12 o   31.112   3.6748   10.152   2.2329   10.152   2.2329   10.152   2.2329   31.112   3.6748   31.112   3.6748 0.000000 0.000000 
1 1 1    7    0   13 o   22.681   7.8395   6.9154   3.1990   6.9154   3.1990   6.9154   3.1990   22.681   7.8395   22.681   7.8395 0.000000 0.000000 
1 1 1    7    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    0 o   59.086   1.9287   34.978   2.2777   34.138   3.2533   35.786   3.1900   58.388   2.7860   59.784   2.6679 -1.396698 3.857404 
1 1 1    7    1    1 o  159.589   1.8667  255.057   5.9543  253.115   8.5588  256.877   8.2891  158.996   2.6915  160.181   2.5874 -1.184860 3.733479 
1 1 1    7    1    2 o  102.827   1.5398  105.811   3.1665  104.766   4.4514  106.881   4.5053  102.313   2.1754  103.341   2.1798 -1.027565 3.079582 
1 1 1    7    1    3 o  150.621   1.7729  227.157   5.3402  227.929   7.5011  226.363   7.6043  150.882   2.4858  150.360   2.5287 0.5223236 3.545897 
1 1 1    7    1    4 o  105.223   1.4806  110.715   3.1143  107.485   4.3245  114.195   4.4887  103.631   2.0865  106.816   2.1011 -3.185112 2.961122 
1 1 1    7    1    5 o  102.687   1.4446  105.521   2.9652  110.354   4.2304  100.853   4.1574  104.999   2.0145  100.374   2.0710 4.624428 2.889131 
1 1 1    7    1    6 o  118.285   1.5716  140.133   3.7174  143.273   5.2636  137.010   5.2507  119.609   2.2004  116.962   2.2446 2.647087 3.143249 
1 1 1    7    1    7 o   44.321   2.2837   19.765   2.0138   20.073   2.7244   19.395   2.9899   44.713   3.0465   43.929   3.4031 0.7839546 4.567487 
1 1 1    7    1    8 o   35.880   2.6951   12.733   1.9149   10.684   2.5322   15.470   2.9268   32.564   3.8880   39.197   3.7334 -6.632748 5.390275 
1 1 1    7    1    9 o   51.547   1.9422   26.727   2.0019   26.406   2.7960   27.064   2.8674   51.232   2.7288   51.863   2.7644 -0.6306419 3.884377 
1 1 1    7    1   10 o   83.204   1.4556   69.350   2.4195   66.759   3.3264   72.260   3.5255   81.560   2.0392   84.848   2.0776 -3.287582 2.911131 
1 1 1    7    1   11 o   96.203   1.4064   92.830   2.6978   92.010   3.6673   93.796   3.9828   95.754   1.9149   96.652   2.0604 -0.8981781 2.812867 
1 1 1    7    1   12 o   29.736   2.8710   9.1537   1.6238   11.824   2.3614   6.7587   2.2365   34.151   3.4573   25.322   4.5845 8.828701 5.741980 
1 1 1    7    1   13 o   45.560   2.1155   19.781   1.8671   27.181   3.1402   15.734   2.3221   51.739   3.0346   39.382   2.9482 12.35741 4.230960 
1 1 1    7    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    0 o  110.764   1.5690  122.772   3.4741  123.413   4.9994  122.174   4.8311  111.042   2.2511  110.486   2.1863 0.5562134 3.138073 
1 1 1    7    2    1 o  126.659   1.6260  160.527   4.1180  162.682   5.8975  158.475   5.7527  127.488   2.3130  125.830   2.2859 1.657829 3.251943 
1 1 1    7    2    2 o  175.536   2.0132  308.577   7.0674  310.452   9.9756  306.688   10.014  176.073   2.8328  175.000   2.8612 1.073059 4.026339 
1 1 1    7    2    3 o   99.626   1.5179   99.390   3.0230   96.868   4.3019  101.850   4.2489   98.375   2.1865  100.877   2.1060 -2.501747 3.035771 
1 1 1    7    2    4 o  113.400   1.5082  128.807   3.4180  132.375   4.7862  125.094   4.8827  115.006   2.0808  111.794   2.1838 3.212456 3.016454 
1 1 1    7    2    5 o   90.130   1.5016   81.088   2.7025   85.649   3.9592   77.110   3.6980   92.495   2.1402   87.764   2.1068 4.730553 3.003173 
1 1 1    7    2    6 o   41.770   2.3522   17.719   1.9390   15.827   2.8878   19.272   2.6165   39.702   3.6369   43.839   2.9842 -4.137386 4.704496 
1 1 1    7    2    7 o  158.468   2.1973  255.766   6.1210  244.621   11.824  259.846   7.1543  155.913   3.7918  161.023   2.2215 -5.110260 4.394605 
1 1 1    7    2    8 o  150.840   2.2549  233.325   6.5182  211.639   10.611  246.469   8.2607  144.971   3.6595  156.709   2.6357 -11.73793 4.509891 
1 1 1    7    2    9 o   57.748   1.9120   33.590   2.2048   34.678   3.0660   32.426   3.1728   58.729   2.6103   56.768   2.7945 1.961136 3.823991 
1 1 1    7    2   10 o  103.555   1.5048  108.182   3.1003  115.218   4.2691  100.331   4.5098  107.160   1.9919   99.950   2.2560 7.209740 3.009573 
1 1 1    7    2   11 o   25.293   3.3322   6.8171   1.6199   10.885   2.3683   3.2404   2.2207   32.791   3.6112   17.795   5.6011 14.99565 6.664347 
1 1 1    7    2   12 o   65.300   1.5009   42.489   1.9041   41.353   2.4062   44.391   3.1143   64.180   1.8746   66.421   2.3444 -2.241310 3.001707 
1 1 1    7    2   13 o   70.748   1.5897   50.503   2.2233   50.351   3.4098   50.616   2.9324   70.609   2.4145   70.887   2.0683 -0.2784500 3.179313 
1 1 1    7    2   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3    0 o   83.188   1.4963   68.962   2.4669   71.368   3.7788   67.176   3.2566   84.443   2.2375   81.933   1.9874 2.510033 2.992651 
1 1 1    7    3    1 o   98.430   1.5651   97.494   3.0636   87.478   4.3972  106.942   4.2708   93.485   2.3518  103.375   2.0657 -9.889748 3.130173 
1 1 1    7    3    2 o   48.503   2.2074   23.548   2.1403   24.145   3.0845   22.994   2.9723   49.094   3.1414   47.911   3.1019 1.182899 4.414794 
1 1 1    7    3    3 o  234.884   2.5916  553.172   12.174  547.781   17.137  558.664   17.297  233.729   3.6661  236.039   3.6639 -2.310623 5.183099 
1 1 1    7    3    4 o  159.435   1.8411  254.528   5.8706  254.584   8.3101  254.472   8.2944  159.452   2.6058  159.418   2.6015 0.3456116E-01 3.682120 
1 1 1    7    3    5 o  158.994   1.8662  253.063   5.9299  257.631   8.5834  248.892   8.2020  160.361   2.6763  157.626   2.6017 2.735199 3.732475 
1 1 1    7    3    6 o  111.607   1.5283  124.856   3.4075  122.004   4.9021  127.523   4.7398  110.368   2.2208  112.846   2.1001 -2.478226 3.056563 
1 1 1    7    3    7 o   88.675   1.7575   77.103   2.6741   82.270   5.5065   75.509   3.0591   90.515   3.0418   86.835   1.7614 3.679596 3.514974 
1 1 1    7    3    8 o   90.552   1.7311   81.457   2.6966   83.894   5.4848   80.680   3.0968   91.359   3.0018   89.746   1.7253 1.613350 3.462260 
1 1 1    7    3    9 o   34.004   2.9131   11.683   1.9575   11.519   2.5696   11.909   3.0218   33.752   3.8066   34.255   4.4107 -0.5028572 5.826169 
1 1 1    7    3   10 o  106.981   1.4839  114.781   3.1730  112.573   4.3979  117.179   4.5824  105.912   2.0762  108.049   2.1205 -2.136444 2.967711 
1 1 1    7    3   11 o  109.519   1.5001  120.013   3.2777  114.504   4.4501  126.546   4.8459  106.790   2.0836  112.248   2.1586 -5.457954 3.000124 
1 1 1    7    3   12 o   32.105   2.2297   9.9844   1.4007   7.8700   1.7901   13.323   2.2494   27.898   3.2083   36.312   3.0973 -8.413441 4.459399 
1 1 1    7    3   13 o   25.630   3.8579   7.5544   1.9503   4.3165   2.9854   9.9648   2.5759   20.151   6.5111   31.110   4.1399 -10.95904 7.715746 
1 1 1    7    4    0 o  161.660   1.9997  261.769   6.4601  259.862   9.3097  263.540   8.9716  161.087   2.8896  162.233   2.7650 -1.145813 3.999438 
1 1 1    7    4    1 o  213.086   2.3239  454.868   9.8995  472.755   14.083  437.394   13.919  217.232   3.2414  208.939   3.3309 8.292648 4.647702 
1 1 1    7    4    2 o  141.782   1.7179  201.330   4.8662  199.150   7.0236  203.344   6.7482  141.040   2.4899  142.525   2.3674 -1.485275 3.435744 
1 1 1    7    4    3 o   65.039   1.6958   42.354   2.2056   42.590   3.0979   42.111   3.1408   65.223   2.3749   64.854   2.4215 0.3692551 3.391658 
1 1 1    7    4    4 o   75.031   1.5609   56.409   2.3381   60.445   3.3119   52.399   3.3014   77.712   2.1309   72.350   2.2815 5.361687 3.121882 
1 1 1    7    4    5 o   42.513   2.4148   18.105   2.0404   20.999   2.9560   15.472   2.8198   45.760   3.2299   39.266   3.5907 6.494160 4.829615 
1 1 1    7    4    6 o  123.746   1.6369  153.162   4.0438  157.352   5.9308  149.523   5.5281  125.319   2.3663  122.172   2.2624 3.147263 3.273807 
1 1 1    7    4    7 o   90.337   1.7089   79.162   2.6362   86.981   5.5043   76.835   3.0030   93.077   2.9569   87.597   1.7141 5.480118 3.417771 
1 1 1    7    4    8 o   82.526   1.9550   68.269   2.5528   68.696   5.7954   68.166   2.8435   82.566   3.5095   82.487   1.7236 0.7997131E-01 3.909920 
1 1 1    7    4    9 o  135.983   1.6999  185.768   4.6117  186.612   6.3118  184.802   6.7547  136.335   2.3148  135.630   2.4901 0.7048950 3.399851 
1 1 1    7    4   10 o   72.771   1.4995   53.147   2.1821   51.964   3.0782   54.342   3.0936   71.954   2.1390   73.587   2.1020 -1.632195 2.998977 
1 1 1    7    4   11 o   71.847   1.4288   51.716   2.0506   49.734   2.8164   53.954   2.9915   70.387   2.0006   73.307   2.0404 -2.919891 2.857555 
1 1 1    7    4   12 o   27.457   3.8186   9.0115   1.9571   4.4474   3.1737   11.812   2.4861   20.782   6.7130   34.132   3.6420 -13.35008 7.637292 
1 1 1    7    4   13 o   54.491   1.7418   29.863   1.8752   30.891   2.9069   29.131   2.4540   55.251   2.6307   53.732   2.2835 1.518822 3.483532 
1 1 1    7    5    0 o   74.507   1.7203   55.126   2.5520   62.824   3.7930   48.759   3.4496   79.223   2.3939   69.791   2.4714 9.431969 3.440682 
1 1 1    7    5    1 o  215.670   2.4193  466.125   10.394  465.889   15.398  466.323   14.087  215.600   3.5710  215.740   3.2649 -0.1404114 4.838581 
1 1 1    7    5    2 o  227.819   2.4598  520.354   11.204  515.531   16.025  524.966   15.670  226.777   3.5331  228.860   3.4235 -2.082886 4.919658 
1 1 1    7    5    3 o   92.593   1.4978   85.766   2.7726   82.310   3.8764   89.387   3.9673   90.683   2.1373   94.503   2.0990 -3.819908 2.995691 
1 1 1    7    5    4 o   88.222   1.6009   77.998   2.8215   81.389   3.9633   74.514   4.0178   90.171   2.1977   86.273   2.3285 3.897720 3.201835 
1 1 1    7    5    5 o  198.324   2.2746  394.539   9.0201  391.195   12.858  397.780   12.657  197.489   3.2553  199.158   3.1777 -1.669327 4.549136 
1 1 1    7    5    6 o  119.471   1.7774  140.587   3.6499  147.948   7.4727  138.281   4.1827  121.419   3.0773  117.523   1.7795 3.895828 3.554743 
1 1 1    7    5    7 o  111.527   1.7866  126.644   3.3807  121.136   6.8870  128.392   3.8805  109.818   3.1356  113.235   1.7135 -3.417183 3.573250 
1 1 1    7    5    8 o  136.041   1.9389  186.868   4.7257  183.996   8.9241  187.987   5.5710  135.160   3.3013  136.921   2.0344 -1.761444 3.877807 
1 1 1    7    5    9 o   72.651   1.5123   52.881   2.1930   48.347   3.0413   57.793   3.1651   69.406   2.1909   75.897   2.0852 -6.490906 3.024592 
1 1 1    7    5   10 o   44.802   2.1964   20.132   1.9199   20.645   3.0912   19.810   2.4497   45.229   3.4173   44.375   2.7603 0.8538895 4.392822 
1 1 1    7    5   11 o   75.376   1.4242   57.056   2.1457   54.430   3.0185   59.739   3.0508   73.617   2.0501   77.135   1.9776 -3.517815 2.848450 
1 1 1    7    5   12 o   39.480   3.4673   11.242   2.2318   29.520   5.0419   6.7882   2.4889   53.688   4.6956   25.273   5.1029 28.41484 6.934540 
1 1 1    7    5   13 o   29.727   3.6798   9.9262   2.0400   13.524   2.8082   5.9060   2.9685   36.316   3.8663   23.138   6.2622 13.17860 7.359602 
1 1 1    7    6    0 o   47.101   2.1431   20.950   1.9322   26.682   3.3814   18.170   2.3545   51.605   3.2762   42.597   2.7636 9.007416 4.286201 
1 1 1    7    6    1 o  183.303   2.0554  336.220   7.5318  348.040   10.850  325.228   10.463  186.410   2.9104  180.197   2.9033 6.211960 4.110895 
1 1 1    7    6    2 f   56.274   2.1174   31.799   2.3732   28.370   3.3466   35.268   3.3660   53.209   3.1448   59.338   2.8363 -6.128757 4.234864 
1 1 1    7    6    3 o   52.717   2.0606   27.728   2.1679   30.273   3.1737   25.502   2.9683   54.977   2.8864   50.457   2.9415 4.519997 4.121141 
1 1 1    7    6    4 o  180.857   2.1127  327.752   7.6413  322.450   10.772  333.123   10.841  179.383   3.0024  182.331   2.9730 -2.948288 4.225312 
1 1 1    7    6    5 o   37.466   3.3504   13.506   2.4090   12.084   2.9526   16.338   4.1663   34.670   4.2581   40.263   5.1739 -5.592697 6.700854 
1 1 1    7    6    6 o  133.250   1.9441  179.090   4.4846  176.093   8.9327  180.100   5.1855  132.399   3.3734  134.101   1.9334 -1.702164 3.888180 
1 1 1    7    6    7 o   38.095   3.6599   15.020   1.8361   14.714   4.9439   15.069   1.9775   37.425   6.8611   38.765   2.5506 -1.340359 7.319806 
1 1 1    7    6    8 o   79.765   1.7150   64.294   2.3080   63.114   4.7703   64.655   2.6373   79.197   3.0117   80.334   1.6414 -1.136749 3.429958 
1 1 1    7    6    9 o   18.136   4.0640   3.3436   1.6498   3.4099   2.2502   3.2666   2.4261   18.209   5.6198   18.063   5.8722 0.1455593 8.127977 
1 1 1    7    6   10 o  119.797   1.5514  143.973   3.7098  142.509   5.0779  145.648   5.4330  119.158   2.1308  120.437   2.2556 -1.278671 3.102852 
1 1 1    7    6   11 o   47.639   1.7793   22.804   1.6902   22.211   2.2908   23.512   2.5040   46.971   2.4385   48.306   2.5918 -1.335011 3.558625 
1 1 1    7    6   12 o   73.970   1.6451   55.450   2.4070   52.364   3.6257   57.882   3.2185   72.075   2.5152   75.865   2.1212 -3.789566 3.290268 
1 1 1    7    6   13 o   16.046   4.3312   2.0498   1.9421   2.5061   2.5780   1.4510   2.9532   16.570   6.0153   15.522   6.2331 1.047318 8.662304 
1 1 1    7    7    0 o   45.761   1.9041   20.948   1.7415   21.567   2.5190   20.381   2.4104   46.407   2.7141   45.114   2.6714 1.292885 3.808220 
1 1 1    7    7    1 o  115.687   1.5747  133.908   3.6407  135.495   5.2653  132.454   5.0395  116.342   2.2629  115.033   2.1905 1.309113 3.149403 
1 1 1    7    7    2 o   71.617   1.6730   51.151   2.3881   57.532   3.4870   45.514   3.2773   75.810   2.2999   67.424   2.4304 8.385887 3.346048 
1 1 1    7    7    3 o  153.717   1.8243  236.849   5.6017  230.406   8.0568  242.877   7.7936  151.686   2.6558  155.749   2.5020 -4.063110 3.648696 
1 1 1    7    7    4 o   89.372   1.5647   79.146   2.7765   86.707   4.2499   73.515   3.6673   93.054   2.2836   85.690   2.1399 7.363541 3.129487 
1 1 1    7    7    5 o  169.661   2.3997  288.245   7.8279  291.134   13.033  286.615   9.7905  170.243   3.8278  169.079   2.8952 1.163910 4.799386 
1 1 1    7    7    6 o   66.093   2.2882   43.695   2.2886   44.154   5.5089   43.599   2.5160   66.207   4.1603   65.979   1.9066 0.2280197 4.576425 
1 1 1    7    7    7 o  109.163   1.8314  117.725   3.2744  122.618   7.1613  116.432   3.6818  110.489   3.2407  107.837   1.7071 2.651253 3.662873 
1 1 1    7    7    8 o   50.029   2.0257   0.0000   0.0000  ?   ?    25.109   2.0269  ?   ?    50.029   2.0257      ?      ? 
1 1 1    7    7    9 o   48.710   1.8236   23.922   1.7657   24.349   2.3817   23.401   2.6309   49.212   2.4199   48.209   2.7287 1.003189 3.647154 
1 1 1    7    7   10 o   45.846   2.1713   21.741   1.9336   18.282   2.9603   24.315   2.5536   42.529   3.4804   49.163   2.5971 -6.634350 4.342570 
1 1 1    7    7   11 o   60.916   1.7795   37.305   2.1628   38.410   3.1894   36.365   2.9428   61.738   2.5830   60.094   2.4485 1.643147 3.559078 
1 1 1    7    7   12 o   19.981   3.7633   4.4632   1.7735   0.6662   2.8062   6.9884   2.2885   14.270   5.9403   25.692   4.6220 -11.42209 7.526645 
1 1 1    7    7   13 o   44.480   2.3661   20.349   2.0482   14.811   2.8506   26.260   2.9449   38.057   3.7452   50.902   2.8926 -12.84572 4.732240 
1 1 1    7    8    0 o   80.474   1.5643   64.532   2.5120   70.284   3.6947   59.588   3.4255   83.794   2.2046   77.154   2.2199 6.639603 3.128673 
1 1 1    7    8    1 o   39.891   2.6566   16.011   2.1006   18.736   3.0034   13.403   2.9390   43.232   3.4736   36.550   4.0205 6.681881 5.313246 
1 1 1    7    8    2 o   59.867   1.9618   36.347   2.3147   32.585   3.4705   39.361   3.1067   57.032   3.0426   62.701   2.4774 -5.668701 3.923575 
1 1 1    7    8    3 o   49.578   2.3373   24.613   2.3161   23.943   3.2056   25.345   3.3501   48.874   3.2795   50.282   3.3313 -1.408287 4.674672 
1 1 1    7    8    4 o   78.334   1.6537   61.565   2.5862   64.749   3.6222   58.253   3.6938   80.408   2.2524   76.260   2.4218 4.148277 3.307356 
1 1 1    7    8    5 o  118.565   1.8066  139.458   3.6993  143.764   7.4833  138.065   4.2557  119.697   3.1259  117.434   1.8119 2.263206 3.613106 
1 1 1    7    8    6 o   68.615   2.2662   48.903   2.3930   44.793   5.4971   49.864   2.6580   66.672   4.1225   70.558   1.8836 -3.886360 4.532454 
1 1 1    7    8    7 o   37.235   3.7373   15.272   1.8507   12.922   4.7366   15.695   2.0105   34.919   7.0292   39.551   2.5416 -4.632233 7.474586 
1 1 1    7    8    8 o   55.078   2.0058   30.756   1.8275   30.150   3.8799   30.929   2.0716   54.623   3.5516   55.534   1.8652 -0.9108849 4.011548 
1 1 1    7    8    9 o   21.155   4.8136   4.2847   2.1218   5.4092   4.0748   3.8664   2.4853   23.021   7.6102   19.289   5.8965 3.732309 9.627262 
1 1 1    7    8   10 o   96.373   1.4921   93.035   2.8679   90.066   3.8882   96.579   4.2472   94.702   2.0528   98.044   2.1660 -3.341003 2.984233 
1 1 1    7    8   11 o   30.318   2.9334   9.4425   1.7642   8.6873   2.5961   10.090   2.4048   29.137   4.4550   31.498   3.8174 -2.360312 5.866802 
1 1 1    7    8   12 o  110.474   1.7199  122.106   3.7867  110.478   5.1257  136.079   5.6187  104.718   2.4474  116.230   2.4170 -11.51245 3.439731 
1 1 1    7    8   13 o   42.294   2.3310   17.692   1.9024   16.427   2.3605   20.038   3.2136   40.267   2.9311   44.321   3.6253 -4.054329 4.661972 
1 1 1    7    9    0 o   78.702   1.5948   62.482   2.4888   66.903   3.3863   57.289   3.6704   81.760   2.0709   75.645   2.4260 6.114044 3.189692 
1 1 1    7    9    1 o   82.478   1.6082   68.057   2.6521   66.092   3.7028   70.127   3.8004   81.256   2.2785   83.700   2.2703 -2.444031 3.216428 
1 1 1    7    9    2 o  309.555   3.3904  962.951   20.986  942.373   29.681  983.523   29.677  306.232   4.8462  312.878   4.7426 -6.646729 6.780748 
1 1 1    7    9    3 o   49.045   2.3171   23.948   2.2623   25.894   3.4057   22.411   3.0264   50.812   3.3513   47.278   3.2007 3.534260 4.634158 
1 1 1    7    9    4 o  157.785   2.2995  249.497   6.9496  250.602   11.655  248.887   8.6570  157.985   3.6886  157.585   2.7468 0.3997955 4.598997 
1 1 1    7    9    5 o   35.158   3.6840   14.449   1.6227   10.500   4.3029   15.104   1.7521   31.492   7.0139   38.824   2.2564 -7.331753 7.367962 
1 1 1    7    9    6 o  111.047   1.7265  122.039   3.3335  126.896   6.6890  120.434   3.8449  112.426   2.9748  109.667   1.7530 2.759438 3.452906 
1 1 1    7    9    7 o   93.789   1.6591   88.755   2.6457   87.362   5.4125   89.192   3.0328   93.215   2.9032   94.363   1.6070 -1.148270 3.318286 
1 1 1    7    9    8 o   65.706   2.0249   45.021   2.0390   40.979   4.6991   45.959   2.2631   63.691   3.6890   67.722   1.6709 -4.031330 4.049787 
1 1 1    7    9    9 o   64.032   1.9560   42.548   2.0057   39.118   4.3762   43.460   2.2567   62.222   3.5166   65.843   1.7137 -3.620995 3.911983 
1 1 1    7    9   10 o   22.888   3.5331   5.7349   1.5960   7.0875   2.1077   3.9171   2.4434   26.419   3.9890   19.358   5.8325 7.060448 7.066188 
1 1 1    7    9   11 o   66.031   1.7597   42.999   2.2673   39.979   2.8638   48.073   3.7113   63.031   2.2717   69.031   2.6881 -6.000244 3.519475 
1 1 1    7    9   12 o   21.069   4.1702   4.6478   1.7702   4.2671   2.2054   5.3372   2.9680   19.934   5.3987   22.205   6.3573 -2.270332 8.340323 
1 1 1    7    9   13 o   51.815   1.9139   23.673   1.8507   16.879   2.2035   39.943   3.4099   40.828   2.6984   62.803   2.7148 -21.97456 3.827739 
1 1 1    7   10    0 o  107.167   1.6003  114.986   3.4262  114.489   4.9588  115.440   4.7393  106.942   2.3184  107.391   2.2066 -0.4487762 3.200643 
1 1 1    7   10    1 o  185.720   2.1208  345.607   7.8769  342.940   11.184  348.232   11.096  185.007   3.0226  186.434   2.9758 -1.427521 4.241640 
1 1 1    7   10    2 o  112.610   1.6502  126.978   3.7058  127.033   5.4525  126.931   5.0519  112.627   2.4206  112.593   2.2434 0.3343964E-01 3.300357 
1 1 1    7   10    3 o   17.275   4.1224   1.7378   2.0711  -2.2384   3.0050   5.3351   2.8583   11.944   5.4837   22.607   6.1568 -10.66247 8.244814 
1 1 1    7   10    4 o  105.762   1.8153  114.080   3.2480  108.401   6.6340  115.870   3.7250  103.935   3.1914  107.588   1.7311 -3.652863 3.630675 
1 1 1    7   10    5 o  145.012   1.9861  210.937   5.0016  211.124   9.9599  210.874   5.7838  144.933   3.4360  145.091   1.9932 -0.1575928 3.972276 
1 1 1    7   10    6 o  157.196   2.1098  247.256   5.8640  249.663   11.384  246.387   6.8415  157.580   3.6121  156.812   2.1814 0.7678986 4.219696 
1 1 1    7   10    7 o   80.993   1.8643   67.182   2.3491   63.909   5.3740   67.955   2.6119   79.625   3.3746   82.362   1.5856 -2.736824 3.728532 
1 1 1    7   10    8 o   24.572   4.0057   7.9318   1.6589   2.7417   4.0323   8.9893   1.8201   19.274   7.4094   29.871   3.0466 -10.59776 8.011333 
1 1 1    7   10    9 o   88.275   1.6499   0.0000   0.0000  ?   ?    78.092   2.9129  ?   ?    88.275   1.6499      ?      ? 
1 1 1    7   10   10 f   87.008   1.5504   76.279   2.6851   73.454   3.9524   78.701   3.6592   85.485   2.3118   88.531   2.0666 -3.046249 3.100821 
1 1 1    7   10   11 o   29.028   3.6641   8.4242   2.0428   6.9005   2.5902   10.932   3.3228   25.447   5.2674   32.609   5.0948 -7.162397 7.328204 
1 1 1    7   10   12 o   15.626   4.3541   1.5272   1.9376   1.0190   2.4115   2.4528   3.2546   13.853   5.6035   17.400   6.6659 -3.547331 8.708231 
1 1 1    7   10   13 o   51.835   1.7687   25.033   1.7485   19.834   2.1197   36.101   3.0930   44.167   2.3996   59.502   2.5991 -15.33504 3.537413 
1 1 1    7   11    0 o   63.337   1.7342   40.421   2.1748   38.218   3.2650   42.178   2.9157   61.769   2.6429   64.906   2.2461 -3.136742 3.468436 
1 1 1    7   11    1 o   78.916   1.6597   62.377   2.6191   63.385   3.6928   61.358   3.7153   79.559   2.3208   78.274   2.3733 1.284882 3.319409 
1 1 1    7   11    2 o   52.596   1.9532   27.268   2.0159   30.010   3.2357   25.529   2.5772   54.713   2.9570   50.479   2.5528 4.233906 3.906493 
1 1 1    7   11    3 o  172.993   2.4583  304.871   7.9804  287.153   13.729  313.913   9.8076  169.023   4.0612  176.964   2.7711 -7.941971 4.916545 
1 1 1    7   11    4 o   33.376   3.4032   10.326   1.8966   12.962   4.2051   9.6533   2.1250   35.756   5.8803   30.997   3.4278 4.758989 6.806438 
1 1 1    7   11    5 o   59.504   2.0964   37.181   2.0147   32.787   4.3000   38.417   2.2805   57.075   3.7670   61.933   1.8411 -4.858204 4.192866 
1 1 1    7   11    6 o   90.977   1.8861   85.806   2.7543   78.543   5.9880   87.756   3.1019   88.347   3.3889   93.608   1.6569 -5.260735 3.772286 
1 1 1    7   11    7 o   25.693   3.7964   6.7704   1.6920   7.1268   3.3949   6.6526   1.9517   25.748   6.5698   25.638   3.8061 0.1097202 7.592716 
1 1 1    7   11    8 o   33.213   3.0683   10.306   1.6346   12.831   3.8191   9.7397   1.8087   35.341   5.4032   31.086   2.9091 4.255001 6.136616 
1 1 1    7   11    9 o  117.839   1.7334  139.760   3.5533  139.208   7.0467  139.947   4.1147  117.533   2.9977  118.145   1.7414 -0.6124420 3.466823 
1 1 1    7   11   10 o   81.444   1.6777   65.922   2.6970   61.929   3.4983   71.774   4.2346   78.472   2.2290   84.416   2.5081 -5.944031 3.355472 
1 1 1    7   11   11 o   70.183   1.6504   46.785   2.1611   42.380   2.5728   57.340   3.9828   64.951   1.9806   75.416   2.6405 -10.46478 3.300781 
1 1 1    7   11   12 o   18.421   4.1699   3.5155   1.6597   3.5194   1.9985   3.5068   2.9794   18.113   5.2268   18.728   6.4987 -0.6152325 8.339842 
1 1 1    7   12    0 o   81.462   1.6298   66.421   2.6539   63.389   3.7083   69.606   3.7999   79.556   2.3306   83.369   2.2790 -3.812836 3.259661 
1 1 1    7   12    1 o   74.689   1.8404   55.893   2.7490   55.947   3.9029   55.841   3.8726   74.723   2.6116   74.654   2.5937 0.6948090E-01 3.680716 
1 1 1    7   12    2 o   68.741   1.8411   47.272   2.5236   48.363   3.7334   46.354   3.4244   69.466   2.6872   68.017   2.5173 1.448845 3.682122 
1 1 1    7   12    3 o  165.734   2.3474  279.348   6.5050  269.402   13.556  282.324   7.4145  163.600   4.1429  167.869   2.2084 -4.269272 4.694756 
1 1 1    7   12    4 o   95.455   1.7157   89.622   2.7675   94.607   5.8123   88.160   3.1472   97.074   2.9937   93.835   1.6770 3.238792 3.431432 
1 1 1    7   12    5 o  136.756   2.0361  191.272   4.6494  181.093   9.6628  194.339   5.3038  134.210   3.5999  139.301   1.9037 -5.090210 4.072250 
1 1 1    7   12    6 o   39.071   2.6122   14.820   1.7876   16.632   3.6069   14.231   2.0582   40.514   4.4515   37.629   2.7349 2.884174 5.224492 
1 1 1    7   12    7 o   51.634   2.3101   28.012   1.8847   25.009   4.1512   28.791   2.1152   49.688   4.1773   53.580   1.9739 -3.892326 4.620189 
1 1 1    7   12    8 o  101.368   1.7114  105.393   2.9550   99.212   5.9577  107.410   3.4031   99.218   3.0024  103.517   1.6437 -4.299477 3.422860 
1 1 1    7   12    9 o   56.652   1.6954   32.276   1.7295   32.298   3.2521   32.268   2.0422   56.594   2.8732   56.711   1.8005 -0.1177177 3.390728 
1 1 1    7   12   10 o  137.826   1.8611  189.276   5.0999  169.954   6.7881  214.316   7.7276  129.852   2.6138  145.801   2.6500 -15.94986 3.722181 
1 1 1    7   12   11 o   38.257   2.3843   13.028   1.6887   10.306   1.9811   20.259   3.2292   31.896   3.1055   44.617   3.6188 -12.72079 4.768654 
1 1 1    7   12   12 f   17.393   4.4009   2.4432   2.1227  -0.0206   3.0789   4.6751   2.9305   13.965   6.0311   20.821   6.4106 -6.855924 8.801709 
1 1 1    7   13    0 o   62.349   1.9335   38.869   2.3978   44.838   3.4841   33.499   3.3049   66.891   2.6043   57.806   2.8586 9.085094 3.867032 
1 1 1    7   13    1 o  117.036   1.6264  137.356   3.8029  132.546   5.4370  141.964   5.3211  115.022   2.3635  119.050   2.2348 -4.027756 3.252762 
1 1 1    7   13    2 o  176.260   2.3724  314.898   7.2770  306.142   14.336  317.938   8.4460  174.404   4.1099  178.116   2.3709 -3.711945 4.744764 
1 1 1    7   13    3 o   27.356   4.2119   7.2887   1.9104   8.5775   4.2268   6.9579   2.1416   28.428   7.3732   26.285   4.0739 2.143545 8.423870 
1 1 1    7   13    4 o  153.205   2.1254  238.245   5.5670  230.613   11.248  240.722   6.4067  151.403   3.7146  155.007   2.0666 -3.604523 4.250803 
1 1 1    7   13    5 o  174.492   2.3254  302.988   6.9618  312.894   14.218  299.863   7.9846  176.079   4.0373  172.905   2.3089 3.173477 4.650891 
1 1 1    7   13    6 o   75.897   1.8682   58.908   2.3107   56.232   4.9746   59.645   2.6093   74.653   3.3318   77.141   1.6912 -2.487556 3.736486 
1 1 1    7   13    7 o   18.850   4.2754   3.4504   1.5193   3.2461   3.7349   3.4909   1.6631   19.534   7.2232   18.167   4.5763 1.366217 8.550875 
1 1 1    7   13    8 o   41.701   2.5170   16.854   1.5793   18.667   3.9097   16.500   1.7264   42.854   4.5616   40.548   2.1288 2.305702 5.033936 
1 1 1    7   13    9 o   41.441   3.0899   20.238   1.9151   13.317   4.1220   22.143   2.1628   35.942   5.7343   46.940   2.3038 -10.99773 6.179780 
1 1 1    7   13   10 o   29.730   3.4903   9.2796   1.9410   9.4107   2.4407   9.0541   3.2016   30.384   4.0164   29.075   5.7093 1.309570 6.980574 
1 1 1    7   13   11 o   20.976   4.1607   4.4292   1.7902   3.3602   2.2559   6.2472   2.9420   17.983   5.6424   23.968   6.1163 -5.984688 8.321367 
1 1 1    7   13   12 o   33.643   2.3863   9.1284   1.4126   6.7402   1.5997   17.587   3.0105   25.771   3.1037   41.516   3.6257 -15.74544 4.772665 
1 1 1    7   14    0 o  125.784   1.6996  159.002   4.2616  151.882   6.1945  165.400   5.8721  123.089   2.5163  128.478   2.2852 -5.388618 3.399115 
1 1 1    7   14    1 o   62.556   2.4015   39.505   2.7425   38.848   5.0179   39.785   3.2749   62.123   4.0387   62.989   2.5996 -0.8658180 4.803000 
1 1 1    7   14    2 o   40.713   2.9154   14.387   2.0374   21.482   4.4704   12.526   2.2889   46.114   4.8471   35.312   3.2410 10.80187 5.830821 
1 1 1    7   14    3 o   19.366   4.4855   3.8386   1.8909   1.6144   4.0917   4.4426   2.1323   18.178   7.3214   20.555   5.1842 -2.377028 8.970964 
1 1 1    7   14    4 o   54.363   2.4074   28.283   2.0173   32.002   4.8729   27.513   2.2162   56.327   4.3255   52.399   2.1147 3.928066 4.814807 
1 1 1    7   14    5 o   78.980   1.8328   61.992   2.3361   63.818   5.1956   61.529   2.6154   79.595   3.2637   78.365   1.6688 1.229942 3.665620 
1 1 1    7   14    6 o  113.394   1.7255  125.556   3.3775  136.335   6.9197  122.185   3.8698  116.378   2.9729  110.410   1.7525 5.967926 3.451021 
1 1 1    7   14    7 o  106.792   1.6965  115.875   3.1218  112.196   6.2339  117.107   3.6067  105.505   2.9543  108.079   1.6685 -2.574387 3.392944 
1 1 1    7   14    8 o   32.359   2.6339   11.311   1.4739   9.1439   2.7768   12.160   1.7391   29.946   4.6364   34.772   2.5007 -4.826567 5.267841 
1 1 1    7   14    9 o   64.025   1.7090   41.243   2.0259   41.322   3.6317   41.207   2.4409   63.989   2.8377   64.060   1.9052 -0.7101440E-01 3.417941 
1 1 1    7   14   10 o   39.334   2.4902   13.920   1.8102   11.416   2.1212   20.627   3.4723   33.609   3.1558   45.060   3.8530 -11.45068 4.980455 
1 1 1    7   14   11 o   13.100   3.7929   0.8480   1.3497   0.8368   1.5212   0.8894   2.9261   11.486   4.5207   14.713   6.0917 -3.226995 7.585876 
1 1 1    7   14   12 o   16.087   6.1442   0.0000   0.0000  ?   ?    2.2605   2.7582  ?   ?    16.087   6.1442      ?      ? 
1 1 1    7   15    0 o  139.275   1.7728  194.597   4.9342  192.263   7.0985  196.778   6.8634  138.458   2.5634  140.092   2.4496 -1.633911 3.545650 
1 1 1    7   15    1 o  175.172   2.3693  309.889   7.1963  305.479   14.303  311.383   8.3269  174.108   4.1076  176.236   2.3624 -2.127350 4.738538 
1 1 1    7   15    2 o   48.095   3.1486   24.632   2.1246   21.521   5.3969   25.203   2.3112   46.047   5.8603   50.144   2.3046 -4.097584 6.297163 
1 1 1    7   15    3 o   84.367   1.9041   68.289   2.5537   76.634   5.9169   66.378   2.8309   87.316   3.3882   81.418   1.7385 5.898415 3.808226 
1 1 1    7   15    4 o   22.135   4.2578   5.8927   1.8274   1.0635   4.5785   6.8078   1.9931   18.304   7.6017   25.966   3.8379 -7.661442 8.515597 
1 1 1    7   15    5 o   37.514   2.9150   12.317   1.7746   17.840   4.2063   11.121   1.9573   41.799   5.0315   33.229   2.9452 8.570187 5.830082 
1 1 1    7   15    6 o   48.806   2.2536   23.790   1.8415   24.486   3.8899   23.590   2.0906   49.142   3.9579   48.469   2.1566 0.6731491 4.507295 
1 1 1    7   15    7 o  100.642   1.7540  101.512   3.1777  102.405   5.9913  101.162   3.7483  100.843   2.9706  100.441   1.8659 0.4020996 3.508041 
1 1 1    7   15    8 o   45.290   2.2184   18.880   1.8260   25.215   3.5815   16.655   2.1225   49.903   3.5885   40.677   2.6090 9.226112 4.436707 
1 1 1    7   15    9 o   57.338   1.7936   33.943   1.9325   30.621   3.2729   35.721   2.3945   55.050   2.9726   59.625   2.0080 -4.574814 3.587246 
1 1 1    7   15   10 o   33.075   2.6939   8.7644   1.5344   6.7760   1.7169   16.653   3.4198   25.836   3.3227   40.315   4.2414 -14.47849 5.387897 
1 1 1    7   15   11 o   25.344   6.3754   0.0000   0.0000  ?   ?    7.1136   3.2311  ?   ?    25.344   6.3754      ?      ? 
1 1 1    7   16    0 o   49.878   2.3840   25.395   2.0242   24.238   4.0999   25.767   2.3277   49.051   4.1792   50.705   2.2954 -1.653709 4.768029 
1 1 1    7   16    1 o   55.757   2.2514   31.101   2.1098   31.439   4.4170   31.001   2.4015   55.889   3.9516   55.625   2.1586 0.2641792 4.502777 
1 1 1    7   16    2 o   43.689   2.9260   20.294   2.0702   17.463   4.3670   21.114   2.3512   41.502   5.2612   45.875   2.5626 -4.372662 5.852070 
1 1 1    7   16    3 o   94.391   1.7077   87.675   2.8076   93.046   5.6452   85.909   3.2362   96.187   2.9345   92.594   1.7475 3.593376 3.415423 
1 1 1    7   16    4 o   85.514   1.6215   70.862   2.4388   78.897   4.8837   68.192   2.8149   88.548   2.7577   82.480   1.7064 6.067879 3.242922 
1 1 1    7   16    5 o   16.964   4.4130   2.4891   1.7121   1.1437   4.0154   2.7880   1.8927   17.367   7.1584   16.560   5.1628 0.8065567 8.825909 
1 1 1    7   16    6 o   38.319   2.8590   15.022   2.0262   14.552   3.6041   15.239   2.4501   37.771   4.7710   38.868   3.1518 -1.096478 5.718078 
1 1 1    7   16    7 o   72.401   1.6786   52.982   2.2653   51.865   3.9884   53.514   2.7523   71.767   2.7787   73.036   1.8842 -1.268990 3.357292 
1 1 1    7   16    8 o  113.171   1.8126  133.385   3.7347  117.973   6.6643  140.441   4.5093  108.065   3.0835  118.277   1.9062 -10.21205 3.625116 
1 1 1    7   16    9 o   17.088   3.7540   3.0588   1.5341   0.9375   2.5322   4.2889   1.9283   14.117   5.7290   20.058   4.8525 -5.941529 7.507914 
1 1 1    7   16   10 o   81.496   2.0019   55.164   2.6511   48.017   2.9134   89.569   6.3923   69.086   2.1085   93.906   3.4036 -24.81934 4.003786 
1 1 1    7   16   11 o   14.572   6.1174   0.0000   0.0000  ?   ?    0.5935   3.0158  ?   ?    14.572   6.1174      ?      ? 
1 1 1    7   17    0 o  122.183   1.8758  149.525   3.8991  150.557   8.0148  149.205   4.4629  122.331   3.2759  122.034   1.8285 0.2967758 3.751648 
1 1 1    7   17    1 f  108.437   1.8022  120.548   3.3416  113.267   6.6973  122.962   3.8559  106.093   3.1563  110.782   1.7403 -4.689301 3.604315 
1 1 1    7   17    2 o   62.192   1.8142   37.670   2.0111   41.472   3.9335   36.324   2.3401   64.193   3.0638   60.192   1.9439 4.001427 3.628422 
1 1 1    7   17    3 o  131.138   1.8786  173.172   4.3124  172.566   8.4709  173.384   5.0103  130.798   3.2382  131.478   1.9054 -0.6802521 3.757137 
1 1 1    7   17    4 f   16.202   3.9155   2.4852   1.7348  -3.4641   3.8514   3.9995   1.9431   12.953   6.0476   19.450   4.9749 -6.496512 7.830924 
1 1 1    7   17    5 o  176.051   2.4851  316.603   7.8053  306.534   14.759  320.513   9.1965  173.626   4.2503  178.477   2.5764 -4.851852 4.970161 
1 1 1    7   17    6 o   23.374   3.9396   5.9166   1.7273   5.3194   3.0852   6.1892   2.0846   22.431   6.5010   24.317   4.4520 -1.885931 7.879292 
1 1 1    7   17    7 o   55.758   2.0357   31.647   2.0179   30.648   3.8399   32.028   2.3718   55.041   3.4882   56.474   2.0999 -1.433132 4.071498 
1 1 1    7   17    8 o   76.080   1.6526   59.534   2.3687   54.257   4.0039   62.376   2.9381   73.342   2.7296   78.819   1.8638 -5.477371 3.305216 
1 1 1    7   17    9 o   27.619   2.9661   8.3097   1.5066   6.3228   2.3562   9.6838   1.9594   24.324   5.0146   30.913   3.1693 -6.588903 5.932197 
1 1 1    7   17   10 o   17.405   4.2330   1.8123   1.7685   0.2567   2.0892   5.7447   3.3218   11.981   5.0636   22.829   6.7849 -10.84745 8.466041 
1 1 1    7   17   11 o   76.893   2.4153   0.0000   0.0000  ?   ?    60.163   3.7143  ?   ?    76.893   2.4153      ?      ? 
1 1 1    7   18    0 o   62.093   2.2742   40.645   2.1448   36.088   4.9644   41.691   2.3782   59.698   4.1579   64.488   1.8439 -4.790413 4.548454 
1 1 1    7   18    1 o   28.791   4.2709   10.624   1.9679   5.2731   4.4166   11.949   2.1981   23.154   7.9229   34.428   3.1924 -11.27366 8.541861 
1 1 1    7   18    2 o   53.225   1.9666   27.221   1.8764   31.426   3.6726   25.736   2.1828   55.814   3.2901   50.635   2.1554 5.178467 3.933248 
1 1 1    7   18    3 o   41.162   2.5729   14.948   1.9038   22.378   3.8632   12.565   2.1879   47.005   4.1093   35.319   3.0973 11.68672 5.145812 
1 1 1    7   18    4 o   70.973   1.7224   0.0000   0.0000  ?   ?    50.511   2.4449  ?   ?    70.973   1.7224      ?      ? 
1 1 1    7   18    5 o   43.494   2.2976   18.732   1.9031   20.195   3.2838   17.992   2.3352   44.700   3.6732   42.289   2.7610 2.410923 4.595131 
1 1 1    7   18    6 o   62.001   1.7802   40.074   2.0959   33.727   3.3969   43.976   2.6634   57.823   2.9373   66.179   2.0123 -8.355625 3.560476 
1 1 1    7   18    7 o   24.452   4.1702   7.0319   1.9834   4.0060   3.7236   8.2305   2.3435   20.487   7.2498   28.416   4.1236 -7.929289 8.340469 
1 1 1    7   18    8 o   52.779   1.8746   27.954   1.8129   28.370   3.3206   27.777   2.1639   52.977   3.1340   52.582   2.0576 0.3955116 3.749124 
1 1 1    7   18    9 o   35.673   2.4811   12.353   1.6218   14.355   3.0594   11.570   1.9127   37.499   4.0793   33.846   2.8255 3.653385 4.962273 
1 1 1    7   18   10 o   60.336   3.0774   0.0000   0.0000  ?   ?    36.950   3.7135  ?   ?    60.336   3.0774      ?      ? 
1 1 1    7   19    0 o   82.167   1.8095   67.865   2.4609   67.813   5.2481   67.880   2.7862   82.033   3.1988   82.301   1.6927 -0.2674484 3.619045 
1 1 1    7   19    1 o   46.383   2.4901   24.292   1.8425   17.389   3.7536   26.484   2.1148   41.384   4.5350   51.382   2.0580 -9.997185 4.980107 
1 1 1    7   19    2 o   62.504   1.8781   41.811   2.0277   34.206   3.8473   44.736   2.3860   58.215   3.3044   66.794   1.7861 -8.579082 3.756189 
1 1 1    7   19    3 o   43.424   2.5867   20.295   1.7463   17.167   3.8651   21.098   1.9575   41.013   4.7120   45.835   2.1354 -4.822327 5.173307 
1 1 1    7   19    4 o   89.691   1.9278   81.221   3.4297   78.391   5.1418   83.489   4.6033   88.240   2.9135   91.141   2.5254 -2.900429 3.855664 
1 1 1    7   19    5 o   99.528   1.7511  102.759   3.2187   91.175   5.6070  108.453   3.9310   95.093   2.9482  103.964   1.8905 -8.871429 3.502291 
1 1 1    7   19    6 o   75.703   1.6759   58.918   2.3874   53.653   4.0447   61.734   2.9575   72.973   2.7714   78.434   1.8854 -5.461266 3.351890 
1 1 1    7   19    7 o   60.856   1.9676   36.543   2.2065   39.542   4.0617   35.287   2.6281   62.485   3.2501   59.227   2.2187 3.258099 3.935161 
1 1 1    7   19    8 o   35.074   3.2208   14.637   1.6889   9.8208   3.4722   16.130   1.9330   30.146   5.9713   40.002   2.4161 -9.855534 6.441567 
1 1 1    7   19    9 o   16.327   3.4317   2.9886   1.4231  -0.9119   2.6905   4.5038   1.6769   12.099   5.4095   20.554   4.2241 -8.455249 6.863379 
1 1 1    7   19   10 o   30.354   5.5760   0.0000   0.0000  ?   ?    10.063   3.2585  ?   ?    30.354   5.5760      ?      ? 
1 1 1    7   20    0 o   26.738   4.4457   9.7360   1.8652   2.6711   5.2831   10.742   1.9935   20.842   8.3503   32.633   3.0544 -11.79107 8.891449 
1 1 1    7   20    1 o  115.717   1.8585  134.932   3.5947  134.457   7.5538  135.071   4.0872  115.381   3.2734  116.053   1.7609 -0.6713943 3.716991 
1 1 1    7   20    2 o   91.317   1.9491   84.035   2.7586   83.767   6.4152   84.096   3.0555   91.040   3.5233   91.595   1.6679 -0.5549088 3.898152 
1 1 1    7   20    3 o   57.099   2.3518   32.856   2.2849   32.949   4.6863   32.826   2.6170   57.022   4.1092   57.176   2.2885 -0.1537857 4.703509 
1 1 1    7   20    4 o   59.000   2.2197   34.357   2.4506   37.346   4.3892   33.003   2.9538   60.734   3.6135   57.267   2.5790 3.466904 4.439420 
1 1 1    7   20    5 o   80.284   1.9992   65.052   3.1765   64.155   4.8375   65.733   4.2116   79.752   3.0329   80.817   2.6057 -1.065926 3.998465 
1 1 1    7   20    6 o   28.743   3.6907   8.6131   1.9470   8.8443   3.4080   8.5010   2.3722   28.611   6.1329   28.875   4.1076 -0.2641506 7.381415 
1 1 1    7   20    7 o   74.027   1.7760   57.223   2.4683   48.701   4.1121   62.022   3.0860   69.462   2.9600   78.593   1.9633 -9.130844 3.551925 
1 1 1    7   20    8 o   37.502   3.5341   15.147   2.4234   9.4348   3.3962   21.073   3.4592   29.542   5.9569   45.461   3.8046 -15.91840 7.068175 
1 1 1    7   20    9 o   13.603   4.7351   0.0000   0.0000  ?   ?    1.7411   1.5828  ?   ?    13.603   4.7351      ?      ? 
1 1 1    7   21    0 o  102.565   1.8253  105.480   3.0593  106.235   6.6522  105.278   3.4453  102.640   3.2405  102.489   1.6808 0.1511230 3.650509 
1 1 1    7   21    1 o   15.534   4.6000   1.0333   1.8086   0.0495   4.8741   1.1904   1.9476   17.767   7.6288   13.302   5.1420 4.464547 9.199946 
1 1 1    7   21    2 o  110.281   1.9876  123.411   3.7396  120.527   7.5925  124.335   4.2969  109.231   3.4755  111.331   1.9298 -2.100365 3.975270 
1 1 1    7   21    3 o   26.418   4.4725   6.6572   2.0742   9.5887   4.2674   5.7503   2.3735   29.618   7.2522   23.217   5.2362 6.401060 8.944944 
1 1 1    7   21    4 o   50.748   2.1316   26.054   2.0419   25.735   3.5147   26.217   2.5088   50.439   3.4841   51.056   2.4569 -0.6169853 4.263212 
1 1 1    7   21    5 o   27.157   3.9337   7.9203   1.9699   7.3661   3.4604   8.1860   2.3960   25.995   6.6332   28.319   4.2303 -2.324574 7.867316 
1 1 1    7   21    6 f   43.398   2.9589   19.182   2.5667   20.111   3.6693   18.292   3.5918   44.437   4.1286   42.359   4.2396 2.077465 5.917750 
1 1 1    7   21    7 o   58.983   1.8598   36.523   2.0169   31.246   3.5006   39.144   2.4677   55.553   3.1507   62.412   1.9769 -6.859390 3.719569 
1 1 1    7   21    8 o   20.864   3.4000   4.5803   1.3497   5.1445   2.2528   4.2644   1.6857   21.764   5.2323   19.964   4.3431 1.800421 6.799932 
1 1 1    7   21    9 o   16.508   6.5167   0.0000   0.0000  ?   ?    2.0772   3.1696  ?   ?    16.508   6.5167      ?      ? 
1 1 1    7   22    0 o   74.589   1.8723   54.072   2.2182   59.271   5.1130   52.866   2.4620   76.572   3.3387   72.607   1.6954 3.964462 3.744528 
1 1 1    7   22    1 o   22.545   4.6339   4.4145   2.1287   8.5295   3.9687   2.7526   2.5221   27.967   7.0840   17.122   5.9757 10.84536 9.267762 
1 1 1    7   22    2 o   81.957   1.8524   67.593   2.8245   67.652   5.0175   67.566   3.4174   81.886   3.0637   82.029   2.0831 -0.1433640 3.704791 
1 1 1    7   22    3 o  103.784   1.8925  107.126   3.3930  111.305   6.8680  105.777   3.9025  104.915   3.2731  102.654   1.9008 2.260895 3.785015 
1 1 1    7   22    4 o   42.111   2.4200   17.864   1.9339   18.322   3.3224   17.630   2.3784   42.429   3.9152   41.792   2.8455 0.6371078 4.840061 
1 1 1    7   22    5 o   64.175   1.9501   40.796   2.1620   43.006   4.3905   40.088   2.4841   65.171   3.3685   63.180   1.9659 1.990318 3.900158 
1 1 1    7   22    6 o   59.032   2.1209   35.664   2.1979   34.448   4.2589   36.105   2.5660   58.163   3.6612   59.900   2.1419 -1.737583 4.241709 
1 1 1    7   22    7 o   31.572   2.7550   10.330   1.5916   9.9659   2.8764   10.490   1.9109   30.999   4.6395   32.145   2.9722 -1.146414 5.509929 
1 1 1    7   22    8 o  148.950   2.7157   0.0000   0.0000  ?   ?   224.371   8.0900  ?   ?   148.950   2.7157      ?      ? 
1 1 1    7   23    0 o   59.114   2.3329   35.174   2.3442   35.613   4.8245   35.038   2.6821   59.187   4.0756   59.041   2.2714 0.1462440 4.665819 
1 1 1    7   23    1 o   81.684   1.9474   68.241   2.6894   65.447   5.5042   69.118   3.0823   80.387   3.4235   82.981   1.8572 -2.593658 3.894875 
1 1 1    7   23    2 o   41.045   3.0274   17.823   2.1867   15.853   4.1193   18.596   2.5803   39.192   5.2552   42.898   3.0074 -3.705551 6.054865 
1 1 1    7   23    3 o   49.287   1.9598   24.087   1.8896   26.527   3.0624   22.586   2.4011   51.231   2.9888   47.343   2.5359 3.888302 3.919669 
1 1 1    7   23    4 o   21.774   3.7426   5.5862   1.8435   0.8964   3.1059   8.1372   2.2907   15.268   6.2948   28.280   4.0500 -13.01229 7.485178 
1 1 1    7   23    5 o   56.889   2.1670   32.855   2.1551   32.624   4.2327   32.935   2.5040   56.577   3.7407   57.202   2.1887 -0.6245689 4.333967 
1 1 1    7   23    6 o   68.882   1.9294   49.796   2.3710   43.991   4.3702   52.218   2.8224   65.729   3.3244   72.034   1.9591 -6.305008 3.858706 
1 1 1    7   23    7 o   25.337   3.5169   6.7755   1.6949   7.4680   2.6719   6.3092   2.1926   26.343   5.2575   24.331   4.6724 2.012276 7.033710 
1 1 1    7   24    0 o   69.122   1.9017   49.371   2.4218   45.051   4.2700   51.420   2.9405   66.715   3.2002   71.528   2.0555 -4.813538 3.803406 
1 1 1    7   24    1 o   17.325   3.7760   2.8860   1.8209  -2.2798   3.1768   5.4138   2.2223   12.156   5.6042   22.494   5.0621 -10.33841 7.551962 
1 1 1    7   24    2 o   79.807   1.6726   64.318   2.4786   63.482   4.4036   64.706   2.9987   79.332   2.7754   80.283   1.8676 -0.9508591 3.345268 
1 1 1    7   24    3 o   73.572   1.6823   55.030   2.3388   52.747   3.9862   56.229   2.8882   72.317   2.7560   74.828   1.9299 -2.511047 3.364568 
1 1 1    7   24    4 o   84.884   1.8064   73.594   2.7459   70.528   5.1498   74.812   3.2459   83.470   3.0848   86.297   1.8806 -2.826958 3.612856 
1 1 1    7   24    5 o   96.943   1.8872   95.365   3.1155   94.558   6.3604   95.619   3.5736   96.373   3.2999   97.513   1.8323 -1.140282 3.774476 
1 1 1    7   24    6 o   27.846   3.5180   7.9675   1.8265   8.9560   3.1450   7.4644   2.2436   28.749   5.6718   26.943   4.1635 1.805193 7.035941 
1 1 1    7   24    7 o   13.787   3.8495   0.5791   1.6174   3.1010   2.6826  -0.8612   2.0273   17.345   6.1519   10.229   4.6290 7.115591 7.698915 
1 1 1    7   25    0 o   42.444   2.5573   18.641   1.9968   17.324   3.5449   19.254   2.4166   41.196   4.3024   43.692   2.7655 -2.495667 5.114601 
1 1 1    7   25    1 o   64.852   1.8293   41.738   2.2643   44.665   3.8822   40.229   2.7876   66.473   2.9202   63.231   2.2043 3.241074 3.658695 
1 1 1    7   25    2 o   27.551   3.9631   9.4297   1.8739   5.2690   3.6444   10.925   2.1848   22.295   7.1929   32.807   3.3297 -10.51225 7.926198 
1 1 1    7   25    3 o   74.495   2.1238   56.241   2.6624   55.923   5.5329   56.337   3.0371   74.127   3.7320   74.862   2.0285 -0.7350464 4.247671 
1 1 1    7   25    4 o   88.476   1.9371   76.877   3.0503   84.665   5.9740   74.130   3.5476   91.171   3.2763   85.782   2.0678 5.388802 3.874263 
1 1 1    7   25    5 o   21.983   4.3516   5.4774   1.9662   4.0659   3.4821   6.1382   2.3824   20.121   7.0214   23.844   5.1424 -3.722982 8.703137 
1 1 1    7   25    6 o   13.533   3.9598   0.8338   1.7515  -1.2770   3.2229   1.7185   2.0866   12.831   5.8198   14.236   5.3712 -1.405233 7.919559 
1 1 1    7   26    0 o   53.489   2.1488   30.606   2.0478   25.119   3.6997   33.029   2.4588   49.677   3.7238   57.301   2.1455 -7.624352 4.297616 
1 1 1    7   26    1 o   16.258   4.3063   0.1685   1.8726   5.4002   3.7175  -1.6103   2.1676   22.490   7.2655   10.026   4.6250 12.46403 8.612631 
1 1 1    7   26    2 o   33.287   2.8340   11.376   1.8439   11.435   2.9362   11.337   2.3693   33.264   4.4135   33.311   3.5564 -0.4673767E-01 5.668005 
1 1 1    7   26    3 o   27.569   3.8210   7.3600   1.8947   10.796   3.5572   5.9991   2.2387   31.524   5.8612   23.615   4.9038 7.909554 7.642022 
1 1 1    7   26    4 o   44.850   2.6786   21.135   2.1315   19.253   3.9909   21.886   2.5212   43.178   4.6214   46.522   2.7097 -3.343925 5.357224 
1 1 1    7   26    5 o   29.312   3.2674   6.7885   1.9896   22.660   3.6187  -0.0885   2.3820   46.575   3.8848   12.048   5.2548 34.52704 6.534884 
1 1 1    7   27    0 o   39.206   2.4682   15.271   1.8647   17.226   3.1581   14.224   2.3104   40.996   3.8517   37.416   3.0875 3.579449 4.936398 
1 1 1    7   27    1 o   21.297   4.2261   5.2052   1.8227   3.4730   3.4958   5.8520   2.1361   19.217   7.0019   23.377   4.7341 -4.159967 8.452130 
1 1 1    7   27    2 o   73.008   2.1681   53.934   2.6022   54.316   5.6008   53.828   2.9387   72.875   3.8428   73.141   2.0089 -0.2656708 4.336193 
1 1 1    7   27    3 o   38.488   3.0107   13.732   2.0028   18.579   4.2697   12.365   2.2678   42.143   5.0657   34.833   3.2552 7.309448 6.021488 
1 1 1    7   28    0 o   41.455   2.8285   16.466   2.1549   21.067   4.1094   14.721   2.5307   44.965   4.5696   37.945   3.3347 7.019184 5.656945 
1 1 1    7   28    1 o   23.814   3.5820   5.9733   1.6967   8.7756   2.6022   3.9010   2.2377   28.853   4.5095   18.775   5.5665 10.07728 7.163937 
1 1 1    8    0    0 o  136.570   2.4310  187.073   6.6305  189.173   9.4099  185.002   9.3444  137.334   3.4307  135.806   3.4453 0.000000 0.000000 
1 1 1    8    0    1 o  338.227   5.2121  1151.17   35.143  1144.74   48.075  1158.55   51.501  337.283   7.1339  339.172   7.6007 0.000000 0.000000 
1 1 1    8    0    2 o   99.630   2.2414   99.772   4.4479   92.625   6.2775  106.978   6.3033   96.018   3.2773  103.242   3.0586 0.000000 0.000000 
1 1 1    8    0    3 o   26.008   5.0319   6.8706   2.0379   11.355   4.1727   5.4658   2.3354   31.085   7.7670   20.930   6.3996 0.000000 0.000000 
1 1 1    8    0    4 o   11.085   5.1787  -0.6828   2.8850   0.1866   4.1329  -1.5090   4.0291   11.863   7.6712   10.307   6.9591 0.000000 0.000000 
1 1 1    8    0    5 o   22.973   6.1715   7.1735   2.6365   7.6794   3.9990   6.7846   3.5065   23.655   9.0191   22.291   8.4264 0.000000 0.000000 
1 1 1    8    0    6 o   67.443   2.5246   45.504   3.3370   48.771   5.2479   43.286   4.3238   69.421   3.8038   65.465   3.3205 0.000000 0.000000 
1 1 1    8    0    7 o   79.907   2.4320   65.280   3.7746   60.408   5.9085   68.638   4.9064   77.248   3.8446   82.566   2.9797 0.000000 0.000000 
1 1 1    8    0    8 o   15.894   7.4088   3.7671   2.6027   3.7671   2.6027   3.7671   2.6027   15.894   7.4088   15.894   7.4088 0.000000 0.000000 
1 1 1    8    0    9 o   95.109   2.1661   90.768   4.1156   90.768   4.1156   90.768   4.1156   95.109   2.1661   95.109   2.1661 0.000000 0.000000 
1 1 1    8    0   10 o  167.261   2.7926  281.016   9.3361  281.016   9.3361  281.016   9.3361  167.261   2.7926  167.261   2.7926 0.000000 0.000000 
1 1 1    8    0   11 o   11.319   6.5451   1.7046   2.3575   1.7046   2.3575   1.7046   2.3575   11.319   6.5451   11.319   6.5451 0.000000 0.000000 
1 1 1    8    0   12 o   43.609   2.7604   19.359   2.3877   19.359   2.3877   19.359   2.3877   43.609   2.7604   43.609   2.7604 0.000000 0.000000 
1 1 1    8    0   13 o   10.526   6.7178   0.6812   3.0421   0.6812   3.0421   0.6812   3.0421   10.526   6.7178   10.526   6.7178 0.000000 0.000000 
1 1 1    8    1    0 o  121.682   1.6452  148.188   4.0034  150.873   5.7097  145.590   5.6149  122.766   2.3254  120.597   2.3279 2.168564 3.290432 
1 1 1    8    1    1 f  167.012   2.0293  279.432   6.7720  278.089   9.7813  280.668   9.3851  166.620   2.9352  167.403   2.8031 -0.7834015 4.058698 
1 1 1    8    1    2 o  120.759   1.6571  145.870   4.0001  150.139   5.7736  141.929   5.5472  122.456   2.3574  119.062   2.3295 3.393501 3.314246 
1 1 1    8    1    3 o  215.052   2.4264  463.971   10.436  462.505   14.739  465.446   14.779  214.712   3.4322  215.393   3.4307 -0.6819000 4.852833 
1 1 1    8    1    4 o  284.283   3.0854  812.871   17.541  808.246   24.605  817.652   25.014  283.470   4.3399  285.097   4.3869 -1.626740 6.170896 
1 1 1    8    1    5 o   71.827   1.6306   51.810   2.3371   49.675   3.3762   53.774   3.2384   70.397   2.3980   73.257   2.2103 -2.859688 3.261267 
1 1 1    8    1    6 o   84.273   1.6176   70.680   2.7088   75.363   4.1183   67.110   3.5962   86.709   2.3748   81.837   2.1971 4.871407 3.235255 
1 1 1    8    1    7 o   46.090   2.2140   21.322   2.0378   22.571   2.9818   20.227   2.7915   47.351   3.1486   44.828   3.1135 2.523045 4.428071 
1 1 1    8    1    8 o   50.806   2.7367   25.080   2.0602   27.664   5.1924   24.597   2.2444   52.112   4.9819   49.500   2.2671 2.612534 5.473490 
1 1 1    8    1    9 o   64.401   1.8085   41.449   2.3178   39.412   3.0991   44.035   3.4917   62.626   2.4742   66.175   2.6383 -3.548634 3.616941 
1 1 1    8    1   10 o   50.050   1.9008   25.271   1.8985   26.924   2.6666   23.572   2.7035   51.727   2.5776   48.374   2.7944 3.353676 3.801667 
1 1 1    8    1   11 o   31.266   2.5465   9.9539   1.5853   8.9706   2.2567   10.912   2.2276   29.711   3.7978   32.821   3.3935 -3.110250 5.093042 
1 1 1    8    1   12 o   35.464   2.3713   13.193   1.6117   17.189   2.2586   9.0462   2.3006   41.210   2.7404   29.719   3.8707 11.49146 4.742553 
1 1 1    8    1   13 o   34.593   3.3133   12.260   2.2379   11.016   2.8213   14.370   3.6752   32.423   4.3507   36.764   4.9984 -4.340771 6.626680 
1 1 1    8    2    0 o  162.598   1.9170  264.664   6.2299  267.290   8.9910  262.238   8.6403  163.370   2.7517  161.826   2.6696 1.544189 3.833902 
1 1 1    8    2    1 o   92.253   1.6360   85.150   3.0177   87.533   4.3260   82.892   4.2118   93.510   2.3131   90.997   2.3143 2.513107 3.272041 
1 1 1    8    2    2 o  168.881   1.9729  285.737   6.6631  282.317   9.4416  289.130   9.4045  167.872   2.8121  169.890   2.7678 -2.018112 3.945755 
1 1 1    8    2    3 o  102.243   1.5766  104.671   3.2186  112.954   4.5996   96.723   4.5054  106.210   2.1653   98.275   2.2922 7.934921 3.153228 
1 1 1    8    2    4 o   88.356   1.5158   78.175   2.6783   77.787   3.7523   78.579   3.8241   88.133   2.1287   88.579   2.1586 -0.4458084 3.031670 
1 1 1    8    2    5 o  114.860   1.6124  131.748   3.6971  140.201   5.4337  124.462   5.0448  118.276   2.2970  111.443   2.2634 6.833023 3.224788 
1 1 1    8    2    6 o   40.792   2.6671   16.755   2.1731   15.791   3.0776   17.714   3.0688   39.614   3.8845   41.971   3.6558 -2.357075 5.334297 
1 1 1    8    2    7 o   40.852   2.4482   16.857   1.9913   16.461   2.9395   17.193   2.7070   40.391   3.6388   41.313   3.2761 -0.9224091 4.896331 
1 1 1    8    2    8 o   50.837   2.4558   25.881   2.0044   26.425   4.4751   25.744   2.2419   51.030   4.3847   50.643   2.2134 0.3867989 4.911684 
1 1 1    8    2    9 o   59.898   1.7844   35.983   2.1337   37.244   3.1330   34.893   2.9138   60.868   2.5736   58.928   2.4724 1.940613 3.568741 
1 1 1    8    2   10 o   28.868   3.3491   8.8205   1.8453   6.9916   2.6829   10.463   2.5422   25.627   5.4032   32.109   3.9587 -6.481697 6.698215 
1 1 1    8    2   11 o   43.822   1.8845   19.274   1.6482   18.044   2.2465   20.709   2.4256   42.315   2.6545   45.329   2.6755 -3.014725 3.768948 
1 1 1    8    2   12 o   27.689   4.0831   8.1707   2.1145   9.0323   3.5579   7.7002   2.6291   28.595   6.3844   26.784   5.0919 1.811684 8.166247 
1 1 1    8    2   13 o   24.234   4.8362   6.8348   2.4262   6.6435   3.1962   7.0949   3.7270   23.948   6.5053   24.519   7.1579 -0.5709267 9.672397 
1 1 1    8    3    0 o  104.462   1.6060  109.174   3.3543  113.050   4.8009  105.478   4.6884  106.272   2.2588  102.651   2.2837 3.621918 3.212047 
1 1 1    8    3    1 o  205.027   2.3181  421.342   9.4787  420.471   13.932  422.093   12.934  204.812   3.4011  205.241   3.1508 -0.4287415 4.636281 
1 1 1    8    3    2 o   78.797   1.6704   62.229   2.6301   59.974   3.7502   64.411   3.6894   77.389   2.4230   80.206   2.3000 -2.817055 3.340784 
1 1 1    8    3    3 o   80.778   1.5933   65.445   2.5692   69.797   3.6224   61.041   3.6445   83.488   2.1694   78.068   2.3342 5.420509 3.186663 
1 1 1    8    3    4 o  117.580   1.5687  138.577   3.6861  144.079   5.1915  132.983   5.2346  119.940   2.1642  115.220   2.2716 4.719986 3.137469 
1 1 1    8    3    5 o  162.075   1.9470  263.499   6.3092  272.566   8.9768  254.647   8.8692  164.835   2.7230  159.314   2.7836 5.521561 3.893940 
1 1 1    8    3    6 o   62.065   1.7354   38.379   2.1468   41.593   3.2007   35.751   2.8945   64.411   2.4846   59.719   2.4235 4.691383 3.470777 
1 1 1    8    3    7 o  115.380   2.0645  131.737   4.3237  139.135   8.1281  128.817   5.1060  117.464   3.4599  113.296   2.2534 4.167290 4.128955 
1 1 1    8    3    8 o  133.735   1.9338  178.470   4.5588  183.016   8.9227  176.864   5.3032  134.692   3.3122  132.778   1.9970 1.913849 3.867690 
1 1 1    8    3    9 o   49.008   2.1978   24.182   2.1487   24.459   3.1613   23.945   2.9294   49.256   3.2090   48.760   3.0039 0.4968033 4.395616 
1 1 1    8    3   10 o   61.700   1.6438   38.137   2.0246   41.420   2.9584   35.245   2.7767   64.192   2.3043   59.208   2.3449 4.983749 3.287599 
1 1 1    8    3   11 f   34.826   2.5715   12.223   1.7832   11.534   2.3898   13.090   2.6786   33.737   3.5417   35.915   3.7291 -2.177467 5.142980 
1 1 1    8    3   12 o   17.533   3.8791   3.2071   1.7715  -0.6018   3.0522   5.1418   2.1754   13.277   5.8632   21.788   5.0807 -8.511161 7.758263 
1 1 1    8    3   13 o   18.000   4.2078   3.8113   1.8577   0.5996   3.7611   4.8477   2.1365   15.308   6.6391   20.692   5.1716 -5.383956 8.415634 
1 1 1    8    4    0 o   58.157   1.9191   33.774   2.1332   34.204   3.6023   33.542   2.6472   58.429   3.0826   57.885   2.2866 0.5440063 3.838151 
1 1 1    8    4    1 o   36.525   3.0844   13.396   2.2518   13.387   3.2401   13.405   3.1318   36.510   4.4372   36.540   4.2854 -0.3002548E-01 6.168780 
1 1 1    8    4    2 o  129.668   1.6599  168.493   4.3014  164.217   6.1516  172.584   6.0170  128.053   2.4020  131.283   2.2916 -3.230652 3.319761 
1 1 1    8    4    3 o   31.997   3.3494   10.530   2.0581   8.4153   2.8925   12.700   2.9292   28.445   5.2821   35.549   4.1199 -7.104021 6.698851 
1 1 1    8    4    4 o   94.781   1.5588   89.952   2.9541   92.918   4.2217   87.106   4.1350   96.312   2.1917   93.249   2.2172 3.062889 3.117576 
1 1 1    8    4    5 o   86.218   1.5701   74.442   2.7059   76.077   3.9067   72.935   3.7515   87.125   2.2420   85.311   2.1987 1.814507 3.140221 
1 1 1    8    4    6 f   11.854   3.7359  -1.5512   1.8974  -3.8906   2.8447   0.3237   2.5466   10.258   4.9091   13.451   5.6329 -3.193682 7.471899 
1 1 1    8    4    7 o   70.242   2.0319   50.394   2.3199   48.346   5.0179   50.950   2.6163   69.193   3.6260   71.290   1.8350 -2.096909 4.063896 
1 1 1    8    4    8 o  124.733   1.8905  155.682   4.1819  158.411   8.0918  154.688   4.8848  125.299   3.2290  124.167   1.9670 1.132889 3.780932 
1 1 1    8    4    9 o   67.836   1.6794   46.402   2.2575   44.824   3.3999   47.646   3.0192   66.778   2.5457   68.894   2.1912 -2.116486 3.358836 
1 1 1    8    4   10 o   66.356   1.5918   44.318   2.1097   41.975   2.9991   46.612   2.9682   64.607   2.3210   68.105   2.1791 -3.497368 3.183664 
1 1 1    8    4   11 o   59.772   1.6266   36.259   1.9222   41.982   2.6954   30.337   2.7420   64.645   2.0848   54.899   2.4973 9.746395 3.253128 
1 1 1    8    4   12 o   58.274   2.0008   34.560   2.2644   33.862   3.6473   34.998   2.8886   57.694   3.1608   58.854   2.4541 -1.159039 4.001675 
1 1 1    8    5    0 o  172.665   2.0213  298.325   6.9711  304.785   10.162  292.583   9.5809  174.422   2.9131  170.907   2.8029 3.515442 4.042590 
1 1 1    8    5    1 o  109.356   1.6104  119.529   3.5191  125.287   5.1032  114.307   4.8593  111.863   2.2810  106.849   2.2739 5.013802 3.220815 
1 1 1    8    5    2 o   26.117   4.0645   7.1554   2.0664   7.3804   2.8938   6.9213   2.9516   26.551   5.6217   25.683   5.8716 0.8680248 8.128921 
1 1 1    8    5    3 o  110.220   1.5442  121.654   3.4040  122.084   4.8280  121.230   4.8002  110.413   2.1864  110.026   2.1814 0.3864594 3.088453 
1 1 1    8    5    4 o   49.134   2.2162   24.481   2.1552   21.603   3.1514   27.010   2.9540   46.377   3.3976   51.891   2.8464 -5.513741 4.432353 
1 1 1    8    5    5 o   75.161   1.6507   56.611   2.4781   57.037   3.6047   56.230   3.4124   75.424   2.3896   74.898   2.2780 0.5266266 3.301435 
1 1 1    8    5    6 o   63.603   1.8060   40.648   2.2897   44.734   3.2523   36.633   3.2241   66.787   2.4348   60.419   2.6681 6.367119 3.612076 
1 1 1    8    5    7 o   22.831   4.6095   5.9705   1.9972   1.8134   5.2427   6.6762   2.1601   20.007   8.2016   25.655   4.2098 -5.648567 9.218933 
1 1 1    8    5    8 o   24.696   4.2366   7.0946   1.8693   4.5133   4.0532   7.7920   2.1068   21.663   7.5739   27.730   3.7987 -6.067373 8.473135 
1 1 1    8    5    9 o   72.197   1.9346   51.857   2.6179   54.148   4.6334   50.782   3.1729   73.280   3.1614   71.114   2.2309 2.166252 3.869255 
1 1 1    8    5   10 o   50.146   1.9745   25.341   1.9739   25.678   2.9190   25.057   2.6795   50.436   2.8937   49.855   2.6872 0.5810814 3.949019 
1 1 1    8    5   11 o   77.802   1.6088   60.569   2.4813   63.213   3.8018   58.607   3.2749   79.248   2.3987   76.356   2.1445 2.891876 3.217519 
1 1 1    8    5   12 o   25.939   4.3801   7.3482   2.3151   4.5367   3.1733   10.548   3.3851   20.649   6.7158   31.230   5.6250 -10.58051 8.760255 
1 1 1    8    6    0 o   64.357   1.9431   41.565   2.4890   40.706   3.6845   42.286   3.3757   63.738   2.8904   64.976   2.5977 -1.237534 3.886162 
1 1 1    8    6    1 o   93.829   1.6112   88.042   3.0146   89.605   4.4557   86.722   4.0938   94.592   2.3552   93.066   2.1994 1.525604 3.222491 
1 1 1    8    6    2 o  117.240   1.5872  137.625   3.7195  138.399   5.3565  136.904   5.1688  117.555   2.2783  116.924   2.2103 0.6313705 3.174303 
1 1 1    8    6    3 o   46.941   2.3437   22.168   2.1945   20.867   3.1535   23.391   3.0558   45.594   3.4582   48.287   3.1642 -2.693497 4.687338 
1 1 1    8    6    4 o   97.229   1.5825   94.672   3.0744   95.942   4.4569   93.519   4.2463   97.847   2.2775   96.610   2.1977 1.236496 3.164899 
1 1 1    8    6    5 o   65.771   1.7824   43.748   2.3247   39.005   3.3832   47.991   3.1998   62.350   2.7130   69.192   2.3123 -6.841213 3.564707 
1 1 1    8    6    6 o   81.240   2.2569   67.618   3.0918   64.106   6.3350   68.716   3.5424   79.696   3.9745   82.783   2.1396 -3.087196 4.513760 
1 1 1    8    6    7 o  124.576   1.8971  157.334   4.0191  153.786   8.2008  158.456   4.6107  123.448   3.3216  125.704   1.8340 -2.256493 3.794238 
1 1 1    8    6    8 o   24.394   4.4282   7.4420   1.9165   2.3759   4.9721   8.3260   2.0770   20.109   8.0824   28.680   3.6211 -8.571054 8.856494 
1 1 1    8    6    9 o   43.941   2.5722   19.922   1.8091   18.901   3.9771   20.188   2.0315   43.056   4.6185   44.825   2.2660 -1.769142 5.144446 
1 1 1    8    6   10 o   57.570   1.7013   33.335   1.9579   32.159   2.7224   34.595   2.8179   56.519   2.4084   58.621   2.4035 -2.102619 3.402513 
1 1 1    8    6   11 o   71.898   1.7596   53.167   2.4555   47.157   3.8442   57.310   3.1913   68.315   2.8136   75.481   2.1140 -7.165741 3.519252 
1 1 1    8    6   12 o   20.992   4.1477   4.7826   2.1817   8.0913   2.8264  -0.0950   3.4317   27.380   5.3524   14.603   6.3377 12.77655 8.295430 
1 1 1    8    7    0 o   38.538   3.0314   15.324   2.2738   12.066   3.3580   18.081   3.0898   34.628   4.8487   42.447   3.6396 -7.819077 6.062732 
1 1 1    8    7    1 o  101.997   1.5765  104.091   3.2127  106.091   4.6667  102.289   4.4294  102.925   2.2670  101.069   2.1913 1.855965 3.152947 
1 1 1    8    7    2 o   84.610   1.5921   71.868   2.6874   68.359   3.8770   75.114   3.7285   82.612   2.3465   86.609   2.1525 -3.996620 3.184269 
1 1 1    8    7    3 o  122.455   1.6655  150.302   4.0762  143.688   5.7554  156.958   5.7738  119.746   2.4032  125.164   2.3065 -5.417709 3.330958 
1 1 1    8    7    4 o   22.558   4.2945   5.4193   2.0786   3.0985   3.0826   7.3542   2.8147   18.650   6.5967   26.465   5.5005 -7.815502 8.589090 
1 1 1    8    7    5 o   97.064   1.5411   94.338   2.9902   96.377   4.3107   92.446   4.1514   98.073   2.1977   96.055   2.1610 2.017769 3.082141 
1 1 1    8    7    6 o   98.410   1.8316   98.692   2.9990   94.706   6.2847   99.868   3.4127   96.982   3.2401   99.838   1.7091 -2.855705 3.663244 
1 1 1    8    7    7 o  117.686   1.8869  140.704   3.7734  136.476   7.6935  142.043   4.3300  116.340   3.3065  119.032   1.8188 -2.692123 3.773709 
1 1 1    8    7    8 o   34.550   3.5286   12.989   1.9375   11.269   3.9942   13.518   2.2156   32.480   6.3758   36.619   3.0253 -4.138412 7.057157 
1 1 1    8    7    9 o   80.681   1.9303   65.599   2.4880   65.561   5.5639   65.608   2.7816   80.484   3.4565   80.878   1.7196 -0.3933945 3.860611 
1 1 1    8    7   10 o   17.370   3.8528   2.4208   1.7901  -0.7585   2.5362   5.5769   2.5269   11.975   5.3091   22.766   5.5846 -10.79060 7.705500 
1 1 1    8    7   11 o   84.244   1.7850   70.095   2.9715   62.241   3.8550   81.593   4.6644   78.571   2.4532   89.917   2.5937 -11.34565 3.570087 
1 1 1    8    7   12 o   26.930   4.1446   7.9608   2.2615   4.5402   3.1897   11.418   3.2068   20.697   6.7331   33.163   4.8349 -12.46640 8.289217 
1 1 1    8    8    0 o   73.841   1.7429   54.605   2.5696   59.032   3.6771   50.379   3.5922   76.769   2.3949   70.913   2.5329 5.856407 3.485838 
1 1 1    8    8    1 o   34.188   3.3570   12.277   2.1541   8.8512   3.1056   15.452   2.9903   29.151   5.5272   39.225   3.8116 -10.07459 6.714052 
1 1 1    8    8    2 o  168.741   1.9211  285.428   6.4818  284.939   9.2602  285.897   9.0760  168.594   2.7463  168.887   2.6870 -0.2920837 3.842158 
1 1 1    8    8    3 o  104.030   1.6312  108.486   3.3730  108.138   5.0545  108.765   4.5288  103.867   2.4332  104.193   2.1733 -0.3256378 3.262442 
1 1 1    8    8    4 o  111.789   1.6239  125.364   3.6267  118.742   5.1318  131.971   5.1261  108.831   2.3577  114.748   2.2336 -5.917236 3.247733 
1 1 1    8    8    5 o   93.106   1.9471   86.194   3.3344   88.964   6.0954   85.011   3.9832   94.105   3.2386   92.107   2.1623 1.997696 3.894112 
1 1 1    8    8    6 f   37.754   4.1380   16.387   1.9772   12.814   5.2928   16.967   2.1315   34.415   7.8591   41.093   2.5935 -6.678383 8.275939 
1 1 1    8    8    7 o   89.659   1.7689   81.090   2.6760   80.168   5.5399   81.370   3.0561   89.211   3.1050   90.107   1.6958 -0.8962860 3.537881 
1 1 1    8    8    8 o   63.560   2.1983   39.046   2.2676   43.629   5.1004   37.917   2.5316   65.649   3.8846   61.471   2.0592 4.178761 4.396593 
1 1 1    8    8    9 o   70.926   2.0253   51.675   2.2039   49.193   5.1296   52.236   2.4407   69.678   3.6809   72.174   1.6908 -2.495857 4.050678 
1 1 1    8    8   10 o   37.938   3.0142   14.587   2.2759   13.515   3.0405   15.954   3.4322   36.380   4.1788   39.495   4.3451 -3.114521 6.028424 
1 1 1    8    8   11 o   35.312   3.0445   13.049   2.0639   13.991   2.6384   11.565   3.3132   37.117   3.5542   33.507   4.9440 3.610081 6.088967 
1 1 1    8    8   12 o   42.827   2.5094   17.421   2.0693   14.097   2.5420   23.951   3.5627   37.215   3.4153   48.440   3.6775 -11.22538 5.018754 
1 1 1    8    9    0 o   58.953   1.7576   34.782   2.0706   32.866   2.8811   36.828   2.9779   57.274   2.5152   60.631   2.4557 -3.356857 3.515217 
1 1 1    8    9    1 o  187.808   2.1892  353.567   8.2142  348.687   11.325  358.983   11.932  186.453   3.0371  189.163   3.1538 -2.710602 4.378374 
1 1 1    8    9    2 o   56.242   2.0669   32.001   2.3053   28.312   3.3418   35.350   3.1842   53.110   3.1462   59.374   2.6814 -6.264832 4.133820 
1 1 1    8    9    3 f   71.567   1.7548   51.499   2.5035   49.087   3.6368   53.671   3.4515   69.961   2.5991   73.174   2.3585 -3.212326 3.509678 
1 1 1    8    9    4 o   93.696   1.6140   87.954   3.0224   83.397   4.2307   92.705   4.3194   91.215   2.3191   96.177   2.2455 -4.962700 3.228079 
1 1 1    8    9    5 o   24.612   4.4580   6.6726   1.9215   4.8163   4.4818   7.0907   2.1269   22.718   7.9622   26.506   4.0121 -3.788130 8.915942 
1 1 1    8    9    6 o   48.268   2.4779   21.421   2.0481   27.755   4.4034   19.673   2.3136   52.305   4.2094   44.230   2.6154 8.074402 4.955747 
1 1 1    8    9    7 o   54.943   2.6186   32.743   1.9366   27.625   5.1124   33.600   2.0925   52.004   4.9155   57.882   1.8076 -5.878044 5.237272 
1 1 1    8    9    8 o   18.172   4.4211   3.2475   1.6221   0.7810   4.5268   3.6108   1.7375   17.859   7.4959   18.486   4.6901 -0.6270180 8.842253 
1 1 1    8    9    9 o   45.377   2.5981   19.622   1.8745   22.948   4.3745   18.874   2.0746   47.427   4.6117   43.327   2.3942 4.100872 5.196162 
1 1 1    8    9   10 o   56.671   2.0156   32.437   2.2315   32.507   2.8668   32.331   3.5547   56.805   2.5234   56.537   3.1437 0.2681770 4.031164 
1 1 1    8    9   11 o   66.387   1.7886   43.511   2.3310   39.833   2.9754   49.355   3.7508   62.870   2.3663   69.905   2.6828 -7.034718 3.577287 
1 1 1    8    9   12 o   33.279   3.3852   11.867   2.0868   12.513   2.6298   10.769   3.4293   34.969   3.7602   31.589   5.6301 3.380220 6.770335 
1 1 1    8   10    0 o   46.182   2.4238   21.412   2.2385   21.019   3.1423   21.817   3.1896   45.751   3.4341   46.613   3.4214 -0.8611107 4.847521 
1 1 1    8   10    1 o   95.049   1.5732   90.653   2.9859   86.839   4.2811   94.265   4.1667   93.093   2.2994   97.004   2.1477 -3.911018 3.146399 
1 1 1    8   10    2 o   87.953   1.6197   77.888   2.8353   70.576   4.0672   84.799   3.9545   83.907   2.4236   91.998   2.1492 -8.091110 3.239337 
1 1 1    8   10    3 o   47.366   2.3445   22.525   2.2192   23.108   3.2177   21.997   3.0647   47.947   3.3555   46.786   3.2752 1.160652 4.689004 
1 1 1    8   10    4 o   45.048   2.3414   20.845   2.0319   22.345   2.6055   18.518   3.2458   47.194   2.7604   42.903   3.7827 4.291393 4.682865 
1 1 1    8   10    5 o   96.437   1.9817   92.826   3.0521   94.598   6.8651   92.390   3.4073   96.856   3.5440   96.019   1.7743 0.8374176 3.963302 
1 1 1    8   10    6 o   81.517   1.8669   69.004   2.4959   62.967   5.2638   70.755   2.8348   79.011   3.3310   84.023   1.6869 -5.011940 3.733840 
1 1 1    8   10    7 o   30.724   4.2025   9.5001   1.9059   10.610   4.7533   9.2874   2.0804   31.137   7.6725   30.310   3.4319 0.8276005 8.405053 
1 1 1    8   10    8 o  111.875   1.8559  127.171   3.4581  123.631   7.2580  128.211   3.9332  110.670   3.2791  113.081   1.7391 -2.410774 3.711750 
1 1 1    8   10    9 o   62.989   2.1550   41.521   2.2916   37.375   4.6181   42.875   2.6394   60.648   3.8073   65.331   2.0201 -4.683136 4.310033 
1 1 1    8   10   10 o   46.131   2.6246   21.540   2.3806   16.603   3.2553   27.217   3.4903   40.402   4.0287   51.861   3.3651 -11.45898 5.249185 
1 1 1    8   10   11 o   35.302   3.1140   12.722   2.1820   10.809   2.9256   15.120   3.2757   32.315   4.5268   38.290   4.2775 -5.974834 6.228084 
1 1 1    8   10   12 o   31.545   3.3247   10.234   1.9683   6.9255   2.5513   15.099   3.0937   25.033   5.2626   38.058   4.0645 -13.02548 6.649422 
1 1 1    8   11    0 o   74.993   1.6323   56.244   2.4453   58.789   3.5657   53.985   3.3598   76.590   2.3278   73.396   2.2888 3.193794 3.264568 
1 1 1    8   11    1 o   76.440   1.7210   58.605   2.6291   57.688   3.7727   59.471   3.6659   75.854   2.4868   77.025   2.3797 -1.171364 3.441963 
1 1 1    8   11    2 o   75.250   1.7234   56.950   2.5855   53.846   3.7401   59.791   3.5783   73.271   2.5522   77.230   2.3166 -3.959152 3.446830 
1 1 1    8   11    3 o   36.832   2.8951   13.728   2.1214   12.783   3.0922   14.569   2.9158   35.613   4.3415   38.052   3.8313 -2.439392 5.790276 
1 1 1    8   11    4 o   42.693   3.5535   18.758   2.1218   18.115   5.5446   18.868   2.2966   42.037   6.5949   43.349   2.6490 -1.312412 7.107046 
1 1 1    8   11    5 o   73.132   1.8936   53.214   2.2928   54.796   4.9237   52.775   2.5909   73.707   3.3400   72.557   1.7854 1.149704 3.787283 
1 1 1    8   11    6 o   57.781   2.5105   35.555   1.9591   31.232   5.2127   36.266   2.1141   55.414   4.7035   60.149   1.7574 -4.735790 5.021037 
1 1 1    8   11    7 o   20.567   4.7156   2.7691   1.6960   7.4683   4.5308   2.0035   1.8289   26.431   7.9380   14.703   5.0927 11.72843 9.431220 
1 1 1    8   11    8 o   75.943   1.9150   56.589   2.5180   61.162   5.1275   55.135   2.8906   77.777   3.2963   74.110   1.9502 3.667175 3.829998 
1 1 1    8   11    9 o   25.815   5.0430   6.2629   2.2804   9.3796   5.1150   5.4897   2.5477   29.049   8.3552   22.581   5.6495 6.467396 10.08593 
1 1 1    8   11   10 o   29.079   4.1100   9.1045   2.2929   9.5261   2.9547   8.4663   3.6354   30.388   4.8616   27.769   6.6282 2.618780 8.220030 
1 1 1    8   11   11 o   49.190   2.2743   23.805   2.1996   19.385   2.8358   30.480   3.4851   43.639   3.2491   54.740   3.1833 -11.10135 4.548619 
1 1 1    8   12    0 o  113.383   1.5980  128.898   3.6222  125.144   5.1356  132.614   5.1098  111.735   2.2981  115.031   2.2211 -3.295563 3.195989 
1 1 1    8   12    1 o   64.898   1.8908   42.266   2.4530   41.884   3.5147   42.630   3.4252   64.608   2.7200   65.188   2.6272 -0.5804214 3.781605 
1 1 1    8   12    2 o   98.312   1.6772   96.972   3.2934   94.876   4.7519   98.909   4.5687   97.282   2.4423   99.342   2.2995 -2.060402 3.354476 
1 1 1    8   12    3 o   21.845   5.1939   4.6453   2.5924   3.9370   4.5866   4.9777   3.1425   21.727   8.0101   21.962   6.6139 -0.2356358 10.38775 
1 1 1    8   12    4 o  115.628   1.8483  134.552   3.6495  133.865   7.4375  134.770   4.1884  115.294   3.2254  115.962   1.8059 -0.6684418 3.696612 
1 1 1    8   12    5 o  106.196   2.2071  116.551   4.2041  106.955   7.7726  120.520   4.9985  102.837   3.7791  109.555   2.2813 -6.718346 4.414247 
1 1 1    8   12    6 o   68.946   2.1204   49.620   2.1797   45.403   5.2046   50.516   2.4003   66.911   3.8892   70.980   1.6909 -4.068871 4.240853 
1 1 1    8   12    7 o   26.760   4.5213   7.4942   2.1384   7.8378   4.3222   7.3828   2.4606   26.987   7.6544   26.533   4.8143 0.4540405 9.042503 
1 1 1    8   12    8 o   67.579   1.9639   46.228   2.2270   45.575   4.6407   46.423   2.5384   67.134   3.4562   68.024   1.8658 -0.8892746 3.927718 
1 1 1    8   12    9 o   51.484   2.3093   27.665   2.1934   24.638   3.8278   29.144   2.6763   49.185   3.8912   53.783   2.4880 -4.597855 4.618653 
1 1 1    8   12   10 o   65.738   1.8498   42.449   2.3832   38.292   3.0271   49.227   3.8651   61.648   2.4551   69.828   2.7676 -8.179802 3.699589 
1 1 1    8   12   11 o   48.932   2.2080   22.438   1.9953   19.780   2.3479   29.347   3.7858   44.225   2.6545   53.638   3.5290 -9.412983 4.415915 
1 1 1    8   13    0 o   26.489   4.0896   7.4311   2.1939   4.1567   3.1152   10.653   3.0901   20.497   6.6538   32.482   4.7567 -11.98496 8.179208 
1 1 1    8   13    1 o   99.081   1.6507   98.284   3.2693   94.672   4.5371  102.185   4.7149   97.190   2.3341  100.973   2.3348 -3.782585 3.301397 
1 1 1    8   13    2 o   34.163   3.2714   11.720   2.2265   12.648   3.3339   10.973   2.9913   35.369   4.7129   32.957   4.5382 2.412201 6.542706 
1 1 1    8   13    3 o   91.283   1.9262   86.778   2.9585   78.072   5.9975   89.578   3.4011   88.021   3.4068   94.544   1.7987 -6.523376 3.852499 
1 1 1    8   13    4 o   86.183   2.0452   74.583   2.7355   75.111   6.3666   74.463   3.0294   86.183   3.6936   86.182   1.7576 0.4501343E-03 4.090482 
1 1 1    8   13    5 o   33.141   4.1890   11.531   1.9370   11.426   4.9897   11.550   2.1019   32.424   7.7819   33.858   3.1039 -1.434624 8.378084 
1 1 1    8   13    6 o   41.643   3.6251   21.140   2.0684   13.455   4.6731   23.013   2.3067   35.435   6.8379   47.851   2.4103 -12.41598 7.250290 
1 1 1    8   13    7 o   37.703   3.1614   14.238   1.9619   14.916   4.2535   14.055   2.2112   38.068   5.5867   37.337   2.9611 0.7311249 6.322895 
1 1 1    8   13    8 o   51.997   2.2842   27.721   1.9112   26.719   4.1899   27.984   2.1476   51.216   4.0904   52.778   2.0346 -1.562122 4.568478 
1 1 1    8   13    9 o   91.256   1.8851   89.115   3.1174   70.641   5.4176   98.259   3.8116   83.582   3.2409   98.931   1.9264 -15.34858 3.770213 
1 1 1    8   13   10 o   54.622   2.5167   31.138   2.6549   22.231   3.7843   39.772   3.7256   46.586   4.0616   62.658   2.9730 -16.07185 5.033379 
1 1 1    8   13   11 o   25.403   3.7946   7.3072   1.6852   7.8200   1.9635   5.8726   3.2842   27.690   3.5455   23.116   6.7100 4.573656 7.589111 
1 1 1    8   14    0 o   75.842   1.7019   57.683   2.5776   57.716   3.7497   57.653   3.5492   75.857   2.4715   75.827   2.3403 0.3012085E-01 3.403772 
1 1 1    8   14    1 o   48.387   2.3290   23.553   2.2531   24.415   3.2166   22.723   3.1570   49.258   3.2651   47.516   3.3220 1.742207 4.657938 
1 1 1    8   14    2 o   36.481   4.2879   14.254   1.8881   13.381   5.6277   14.364   2.0043   35.149   8.1560   37.812   2.6504 -2.662277 8.575830 
1 1 1    8   14    3 o   41.453   3.0804   17.923   2.0281   16.640   4.4750   18.255   2.2752   40.300   5.5522   42.605   2.6701 -2.305389 6.160827 
1 1 1    8   14    4 o  100.939   1.7286   99.046   3.0471  109.137   6.1549   95.769   3.5070  104.132   2.9553   97.745   1.7940 6.387222 3.457193 
1 1 1    8   14    5 o   43.159   2.5073   17.269   1.8993   22.235   3.9264   15.752   2.1700   46.769   4.1976   39.549   2.7435 7.220387 5.014614 
1 1 1    8   14    6 o   62.574   2.0214   41.860   2.2310   34.001   4.0884   45.193   2.6623   58.026   3.5229   67.121   1.9832 -9.095680 4.042793 
1 1 1    8   14    7 o   73.436   2.0115   57.060   2.5832   48.629   4.8669   60.366   3.0479   69.322   3.5103   77.551   1.9651 -8.228958 4.022968 
1 1 1    8   14    8 o   17.892   4.7475   2.8039   2.2199  -1.5703   5.1134   3.8198   2.4642   16.678   7.4572   19.106   5.8777 -2.428144 9.495068 
1 1 1    8   14    9 o  112.269   1.9786  127.994   3.8603  126.000   7.6367  128.678   4.4741  111.393   3.4278  113.146   1.9771 -1.753342 3.957160 
1 1 1    8   14   10 o   49.642   3.1738   27.527   2.8705   19.182   4.6758   32.574   3.6365   42.711   5.4738   56.573   3.2140 -13.86239 6.347600 
1 1 1    8   14   11 o   42.053   2.4070   16.872   1.9309   11.614   2.4007   26.502   3.2492   33.421   3.5916   50.684   3.2054 -17.26253 4.813946 
1 1 1    8   15    0 o   75.047   1.7722   56.523   2.6429   56.855   3.9737   56.260   3.5390   75.227   2.6412   74.867   2.3636 0.3602142 3.544319 
1 1 1    8   15    1 o   81.750   2.1292   68.727   3.1803   63.567   5.7141   71.042   3.8280   79.367   3.5998   84.133   2.2750 -4.766182 4.258412 
1 1 1    8   15    2 o   27.633   4.8546   5.8473   2.0772   12.856   5.4829   4.6728   2.2446   34.295   8.1110   20.972   5.3367 13.32330 9.709221 
1 1 1    8   15    3 o   18.109   5.0293   1.7542   2.0884   3.6462   5.1445   1.3809   2.2852   21.851   8.3779   14.367   5.5664 7.483923 10.05857 
1 1 1    8   15    4 o   67.808   2.1569   45.085   2.2247   48.379   5.3936   44.410   2.4421   69.078   3.9040   66.539   1.8351 2.538773 4.313770 
1 1 1    8   15    5 o   58.019   2.2976   32.322   2.2936   37.208   4.7810   30.861   2.6141   60.612   3.9440   55.426   2.3582 5.185982 4.595208 
1 1 1    8   15    6 o   68.317   1.8855   48.210   2.3854   43.636   4.1585   50.453   2.9122   65.745   3.1626   70.888   2.0541 -5.142929 3.771098 
1 1 1    8   15    7 f   29.389   3.7988   9.0722   1.8370   9.0365   3.8241   9.0829   2.0945   28.832   6.7447   29.945   3.4973 -1.112019 7.597513 
1 1 1    8   15    8 o   53.337   2.6268   28.747   2.2999   29.194   4.9688   28.625   2.5945   53.357   4.6562   53.318   2.4331 0.3964996E-01 5.253552 
1 1 1    8   15    9 o   23.280   4.3659   6.8066   2.1685   0.5518   4.8234   8.3910   2.4277   17.906   7.6353   28.654   4.2362 -10.74798 8.731781 
1 1 1    8   15   10 o   13.922   4.4192  -1.2296   2.5276  -1.0333   3.9190  -1.3693   3.3074   14.710   6.5540   13.135   5.9298 1.575388 8.838425 
1 1 1    8   16    0 o   42.910   2.5526   18.723   2.1772   16.971   3.1492   20.327   3.0134   40.945   3.8457   44.875   3.3576 -3.930473 5.105166 
1 1 1    8   16    1 o   25.628   4.4463   7.6314   2.0035   4.8043   4.5267   8.3201   2.2342   22.587   7.9934   28.670   3.8965 -6.082422 8.892572 
1 1 1    8   16    2 o   99.523   1.9393   95.280   3.0702  106.858   7.1026   92.620   3.4048  102.919   3.4506   96.127   1.7710 6.791832 3.878520 
1 1 1    8   16    3 o   80.772   1.9789   62.149   2.5186   71.610   5.9347   60.071   2.7815   84.152   3.5262   77.392   1.7970 6.759079 3.957703 
1 1 1    8   16    4 o   52.111   2.6948   26.418   2.5026   29.900   4.9208   25.203   2.9065   54.201   4.5395   50.020   2.9053 4.180107 5.389585 
1 1 1    8   16    5 o   15.508   4.1397   1.0343   2.0979  -3.8779   3.5336   3.7084   2.6072   11.927   5.6237   19.088   6.0763 -7.160656 8.279349 
1 1 1    8   16    6 o   44.247   2.5410   17.600   1.9988   24.889   4.1078   15.339   2.2880   49.488   4.1504   39.007   2.9328 10.48059 5.082017 
1 1 1    8   16    7 o   42.553   3.2402   18.738   2.3157   18.182   4.7821   18.909   2.6468   41.856   5.7125   43.250   3.0599 -1.393826 6.480388 
1 1 1    8   16    8 o   32.763   4.3306   13.778   1.9323   8.0874   4.8397   14.857   2.1076   27.149   8.2143   38.378   2.7459 -11.22844 8.661116 
1 1 1    8   16    9 o   29.430   4.0826   9.7127   2.0387   8.4389   4.0344   10.150   2.3626   27.369   7.2525   31.490   3.7513 -4.120672 8.165280 
1 1 1    8   16   10 o   24.314   3.8318   6.8332   1.6928   4.9654   3.2095   7.5529   1.9924   21.443   6.7306   27.184   3.6646 -5.741890 7.663540 
1 1 1    8   17    0 o   49.806   2.4965   27.016   2.0457   21.519   4.1279   28.806   2.3552   46.039   4.4831   53.573   2.1981 -7.534256 4.992961 
1 1 1    8   17    1 f   92.946   2.0419   88.732   2.9604   84.185   6.7411   89.818   3.2951   91.238   3.6943   94.654   1.7406 -3.416077 4.083798 
1 1 1    8   17    2 o   23.344   4.3427   7.0649   2.0072  -0.2653   5.2185   8.3376   2.1744   18.004   7.8145   28.683   3.7905 -10.67833 8.685319 
1 1 1    8   17    3 o   27.859   4.7607   8.2758   2.3482   7.7642   4.9240   8.4265   2.6716   26.955   8.3120   28.763   4.6441 -1.807972 9.521356 
1 1 1    8   17    4 o   84.148   1.6722   67.775   2.5100   78.589   4.9582   64.049   2.9106   88.371   2.8053   79.924   1.8208 8.447365 3.344423 
1 1 1    8   17    5 o   14.511   4.2645   0.6968   2.0240  -3.1789   4.1497   1.9067   2.3185   13.732   6.3591   15.291   5.6837 -1.559510 8.528919 
1 1 1    8   17    6 o   41.621   2.7795   17.279   2.1240   18.519   3.9230   16.764   2.5262   42.521   4.6130   40.722   3.1018 1.798874 5.558917 
1 1 1    8   17    7 o  105.664   1.9409  112.984   3.6343  111.816   6.9889  113.417   4.2549  105.076   3.3256  106.252   2.0023 -1.176598 3.881877 
1 1 1    8   17    8 o  115.453   1.9725  136.880   4.0579  129.477   7.6428  139.786   4.7886  112.980   3.3824  117.927   2.0303 -4.946983 3.944964 
1 1 1    8   17    9 o   31.520   3.8670   12.285   1.9761   7.4145   3.7553   14.151   2.3239   25.726   7.0796   37.315   3.1138 -11.58909 7.734091 
1 1 1    8   18    0 o   37.212   2.9586   13.402   1.9075   15.445   3.9315   12.774   2.1815   38.839   5.0613   35.585   3.0653 3.253914 5.917167 
1 1 1    8   18    1 o   39.828   2.9856   18.164   1.9131   12.563   3.8013   20.064   2.2139   34.985   5.4328   44.671   2.4780 -9.685402 5.971190 
1 1 1    8   18    2 o  109.863   1.9524  122.531   3.8540  118.954   7.2159  123.959   4.5587  108.579   3.3229  111.147   2.0507 -2.567513 3.904746 
1 1 1    8   18    3 o   22.673   4.3774   5.1129   2.1144   8.0190   3.2606   3.0042   2.7775   27.389   6.1097   17.958   6.2705 9.430496 8.754871 
1 1 1    8   18    4 o   36.371   3.2233   12.186   2.2149   18.036   4.0231   9.6416   2.6532   41.981   4.7916   30.761   4.3127 11.22005 6.446626 
1 1 1    8   18    5 o   17.636   3.9364   3.4053   1.7255  -1.3005   3.6277   4.7812   1.9616   14.058   6.2835   21.214   4.7433 -7.156631 7.872797 
1 1 1    8   18    6 o   65.412   2.3151   42.470   2.5343   44.951   5.3893   41.765   2.8716   66.391   4.0588   64.434   2.2283 1.957062 4.630245 
1 1 1    8   18    7 o   47.575   2.7031   0.0000   0.0000  ?   ?    22.844   2.5720  ?   ?    47.575   2.7031      ?      ? 
1 1 1    8   18    8 o   50.742   2.4337   25.952   1.9666   26.757   4.4383   25.755   2.1938   50.932   4.3571   50.553   2.1698 0.3793068 4.867457 
1 1 1    8   18    9 o   82.438   1.9611   73.730   2.8234   58.058   5.1974   80.291   3.3628   75.513   3.4414   89.363   1.8815 -13.84995 3.922153 
1 1 1    8   19    0 o   19.496   3.3921   4.9782   1.6554  -3.8976   3.7414   7.1388   1.8459   12.401   5.8292   26.592   3.4708 -14.19148 6.784259 
1 1 1    8   19    1 o   32.229   3.8008   11.776   2.1713   8.1265   3.6280   13.812   2.7102   27.491   6.6594   36.967   3.6657 -9.476563 7.601647 
1 1 1    8   19    2 o   43.185   2.6574   19.232   2.1982   17.584   3.5876   20.222   2.7815   41.591   4.3129   44.778   3.1059 -3.186913 5.314858 
1 1 1    8   19    3 o   58.368   2.3719   0.0000   0.0000  ?   ?    34.261   2.7689  ?   ?    58.368   2.3719      ?      ? 
1 1 1    8   19    4 o   61.937   1.9713   38.165   2.2444   39.936   4.1182   37.416   2.6769   62.855   3.2760   61.020   2.1935 1.834240 3.942517 
1 1 1    8   19    5 o   53.340   2.1312   29.633   2.0687   26.555   3.7062   31.027   2.4933   51.141   3.6235   55.539   2.2447 -4.397511 4.262432 
1 1 1    8   19    6 o   64.088   2.0510   0.0000   0.0000  ?   ?    41.255   2.6289  ?   ?    64.088   2.0510      ?      ? 
1 1 1    8   19    7 o   69.241   2.2903   51.309   2.6013   43.702   5.3699   53.642   2.9735   65.429   4.1036   73.054   2.0351 -7.624214 4.580556 
1 1 1    8   19    8 o   59.291   1.9695   34.967   2.1377   37.216   3.9643   34.044   2.5384   60.465   3.2782   58.116   2.1839 2.348667 3.939042 
1 1 1    8   19    9 o   23.448   4.3152   0.0000   0.0000  ?   ?    6.0356   1.9478  ?   ?    23.448   4.3152      ?      ? 
1 1 1    8   20    0 f   56.869   2.2365   33.881   2.3483   29.296   4.0576   36.190   2.8796   53.750   3.7744   59.988   2.4002 -6.238098 4.472944 
1 1 1    8   20    1 o   38.758   3.0640   14.376   1.9925   17.077   4.3304   13.650   2.2442   40.743   5.3142   36.772   3.0515 3.971352 6.128028 
1 1 1    8   20    2 o  102.252   1.7595  104.860   3.3770  106.052   5.9150  104.283   4.1132  102.580   2.8831  101.924   2.0178 0.6568527 3.519074 
1 1 1    8   20    3 o   56.574   2.1086   31.402   2.1081   34.278   4.1688   30.413   2.4435   58.145   3.5849   55.002   2.2213 3.143005 4.217269 
1 1 1    8   20    4 o   63.687   1.9485   41.306   2.2729   39.939   4.1142   41.906   2.7268   62.806   3.2753   64.567   2.1116 -1.760941 3.896993 
1 1 1    8   20    5 o   33.097   3.9068   12.302   2.0915   10.006   4.1965   13.060   2.4125   30.272   7.0552   35.923   3.3578 -5.651203 7.813540 
1 1 1    8   20    6 o   18.896   4.8589   2.2208   2.1135   5.9121   4.4062   1.1178   2.4086   23.707   7.9136   14.084   5.6401 9.622749 9.717844 
1 1 1    8   20    7 o   26.195   4.1785   7.3405   1.7328   7.3828   4.1343   7.3315   1.9085   25.605   7.5596   26.785   3.5626 -1.179665 8.356981 
1 1 1    8   20    8 o   35.515   2.8363   13.219   1.9071   12.006   3.1796   13.900   2.3833   34.057   4.6681   36.974   3.2230 -2.917641 5.672626 
1 1 1    8   21    0 o   88.192   2.2014   81.474   3.1517   73.405   6.7099   83.758   3.5700   85.034   3.9454   91.349   1.9541 -6.315231 4.402811 
1 1 1    8   21    1 o   48.787   2.8180   26.766   2.2737   19.468   4.4171   29.397   2.6521   43.529   5.0738   54.045   2.4536 -10.51680 5.635930 
1 1 1    8   21    2 f   36.923   4.1079   16.571   2.3641   10.548   4.6446   18.677   2.7465   30.882   7.5686   42.963   3.1963 -12.08084 8.215809 
1 1 1    8   21    3 o   34.442   3.4877   10.666   2.1732   16.118   4.3584   8.8626   2.5071   39.432   5.5264   29.452   4.2562 9.979740 6.975435 
1 1 1    8   21    4 o   93.115   1.8656   89.238   2.9717   83.655   5.9441   91.099   3.4313   90.948   3.2679   95.282   1.8006 -4.333138 3.731107 
1 1 1    8   21    5 f   30.383   3.9909   9.9377   2.0172   9.5268   4.1130   10.068   2.3147   29.326   7.0822   31.440   3.6811 -2.114458 7.981733 
1 1 1    8   21    6 o   75.446   1.8789   58.541   2.5506   55.373   4.7274   59.842   3.0293   73.783   3.2036   77.109   1.9643 -3.326469 3.757846 
1 1 1    8   21    7 o   52.110   2.1077   28.196   2.0578   25.530   3.5058   29.597   2.5417   50.049   3.5023   54.170   2.3460 -4.121338 4.215455 
1 1 1    8   22    0 o   64.342   2.1111   38.869   2.4100   48.372   4.8666   35.782   2.7740   69.053   3.5238   59.630   2.3260 9.422390 4.222282 
1 1 1    8   22    1 o   42.274   3.2214   16.591   2.2750   21.613   5.0670   15.323   2.5461   45.654   5.5494   38.895   3.2730 6.758850 6.442705 
1 1 1    8   22    2 o   96.891   1.9218   90.909   3.0837  101.565   6.7450   88.093   3.4673  100.113   3.3687   93.669   1.8508 6.443733 3.843630 
1 1 1    8   22    3 o  111.397   1.9355  121.303   3.7250  132.706   7.6305  117.735   4.2682  114.515   3.3317  108.279   1.9709 6.235283 3.870975 
1 1 1    8   22    4 o   47.993   2.6970   22.350   2.2406   25.789   4.6237   21.294   2.5614   50.077   4.6167   45.908   2.7897 4.168266 5.394064 
1 1 1    8   22    5 o   30.918   3.7272   8.6634   2.0993   15.041   3.9639   6.1773   2.4749   37.958   5.2214   23.878   5.3203 14.07995 7.454426 
1 1 1    8   22    6 o   24.105   4.2240   5.8439   1.9231   8.2031   3.4600   4.7894   2.3134   27.223   6.4464   20.987   5.4601 6.235355 8.448026 
1 1 1    8   22    7 o   42.059   2.6363   20.561   1.9409   12.347   3.1881   25.398   2.4465   34.131   4.6704   49.987   2.4471 -15.85648 5.272675 
1 1 1    8   23    0 o   95.679   1.9138   91.291   3.2573   94.362   6.2951   90.168   3.8065   96.602   3.2582   94.756   2.0086 1.846054 3.827598 
1 1 1    8   23    1 o   91.289   1.8450   82.426   2.9912   87.335   5.8305   80.673   3.4847   92.948   3.1364   89.631   1.9439 3.317146 3.690002 
1 1 1    8   23    2 o   38.860   3.0897   16.344   2.0876   13.687   3.9302   17.388   2.4640   36.272   5.4176   41.448   2.9724 -5.175694 6.179478 
1 1 1    8   23    3 o   49.552   2.3283   23.933   2.1981   27.980   3.8465   21.970   2.6784   52.466   3.6657   46.637   2.8716 5.828918 4.656552 
1 1 1    8   23    4 o   64.887   2.1215   41.293   2.3719   45.650   4.8844   39.948   2.7132   66.815   3.6551   62.958   2.1548 3.856651 4.243024 
1 1 1    8   23    5 f   74.220   1.9878   56.373   2.6092   54.563   5.0004   57.050   3.0586   73.164   3.4172   75.275   2.0316 -2.110672 3.975555 
1 1 1    8   23    6 o   33.241   3.3675   10.948   1.9742   12.922   3.9655   10.297   2.2764   34.808   5.6961   31.673   3.5935 3.135517 6.734928 
1 1 1    8   24    0 o   82.290   2.1439   67.991   3.0075   69.473   6.1774   67.531   3.4432   82.630   3.7380   81.951   2.1007 0.6788406 4.287888 
1 1 1    8   24    1 o  130.783   2.0599  171.585   4.7149  175.442   9.3164  170.257   5.4666  131.437   3.5440  130.128   2.1005 1.309601 4.119739 
1 1 1    8   24    2 o   71.003   2.1041   51.626   2.5133   50.087   5.1899   52.098   2.8726   70.045   3.7047   71.961   1.9959 -1.916367 4.208158 
1 1 1    8   24    3 o  111.736   2.0390  126.084   3.9067  127.709   7.9344  125.563   4.4885  111.804   3.5484  111.668   2.0097 0.1359787 4.077982 
1 1 1    8   24    4 f   95.804   2.0353   93.843   3.2792   91.425   6.7823   94.581   3.7462   94.645   3.5830   96.962   1.9318 -2.317238 4.070614 
1 1 1    8   24    5 f   30.387   3.9307   10.642   2.0276   8.5472   3.8506   11.445   2.3850   27.378   7.0035   33.396   3.5708 -6.017424 7.861325 
1 1 1    8   25    0 o   31.262   3.9486   10.743   2.0738   9.8870   4.0899   11.040   2.4061   29.676   6.9966   32.848   3.6625 -3.171141 7.897230 
1 1 1    8   25    1 o   54.105   2.4019   31.190   2.3003   26.826   4.2529   32.995   2.7349   51.046   4.1658   57.163   2.3922 -6.117641 4.803788 
1 1 1    8   25    2 o   19.559   4.2827   4.1356   1.8731   3.1333   2.9317   4.8270   2.4348   18.069   6.4289   21.050   5.6600 -2.980492 8.565424 
1 1 1    8   25    3 o   18.014   4.7271   2.9825   2.2107  -0.1796   4.6724   3.8945   2.5094   16.860   7.3566   19.168   5.9384 -2.307356 9.454271 
1 1 1    8   25    4 o   34.302   3.3712   10.972   2.1059   16.584   4.1664   9.0459   2.4406   39.220   5.3116   29.383   4.1530 9.837299 6.742424 
1 1 1    8   26    0 o   76.696   1.9315   58.961   2.8732   61.648   4.7193   57.378   3.6218   77.974   3.0262   75.418   2.4011 2.556198 3.863066 
1 1 1    8   26    1 o   38.177   2.7210   14.577   2.0273   16.465   3.3204   13.456   2.5597   40.030   4.1474   36.323   3.5235 3.707375 5.442099 
1 1 1    8   26    2 o   71.984   1.7941   0.0000   0.0000  ?   ?    52.195   2.5830  ?   ?    71.984   1.7941      ?      ? 
1 1 1    9    0    0 o   80.451   2.4646   65.217   3.9493   65.590   5.6139   64.852   5.5570   80.678   3.4933   80.224   3.4775 0.000000 0.000000 
1 1 1    9    0    1 o   10.020   4.9089  -3.1367   3.2116  -3.6196   4.6856  -2.7089   4.4106   9.9703   6.9351   10.069   6.9495 0.000000 0.000000 
1 1 1    9    0    2 o   51.138   3.2596   26.839   3.2790   28.406   4.7617   25.426   4.5220   52.593   4.5937   49.683   4.6257 0.000000 0.000000 
1 1 1    9    0    3 o  103.071   2.2804  106.849   4.6885  103.707   6.6570  109.941   6.6043  101.553   3.2851  104.590   3.1636 0.000000 0.000000 
1 1 1    9    0    4 o  243.694   3.7970  598.063   18.479  589.096   25.706  607.652   26.582  241.818   5.3208  245.570   5.4183 0.000000 0.000000 
1 1 1    9    0    5 o  115.569   2.3567  134.379   5.4261  134.542   7.9335  134.236   7.4378  115.612   3.4378  115.526   3.2247 0.000000 0.000000 
1 1 1    9    0    6 o   85.367   2.3282   74.241   3.8887   69.250   5.9870   77.883   5.1145   82.770   3.6317   87.963   2.9142 0.000000 0.000000 
1 1 1    9    0    7 o   77.303   2.5689   60.584   3.9430   65.634   5.5952   55.602   5.5574   80.566   3.4865   74.040   3.7738 0.000000 0.000000 
1 1 1    9    0    8 o  161.392   2.7330  262.432   8.8057  251.093   12.266  274.488   12.649  157.783   3.8924  165.001   3.8375 0.000000 0.000000 
1 1 1    9    0    9 o   74.208   2.4794   55.444   3.6708   55.444   3.6708   55.444   3.6708   74.208   2.4794   74.208   2.4794 0.000000 0.000000 
1 1 1    9    0   10 o   61.028   2.4667   37.547   3.0001   37.547   3.0001   37.547   3.0001   61.028   2.4667   61.028   2.4667 0.000000 0.000000 
1 1 1    9    0   11 o   60.981   2.3564   37.530   2.8645   37.530   2.8645   37.530   2.8645   60.981   2.3564   60.981   2.3564 0.000000 0.000000 
1 1 1    9    0   12 o   14.723   7.8962   3.5225   3.1558   3.5225   3.1558   3.5225   3.1558   14.723   7.8962   14.723   7.8962 0.000000 0.000000 
1 1 1    9    1    0 o   81.483   1.6394   66.268   2.6551   68.676   4.0128   64.393   3.5411   82.788   2.4235   80.178   2.2083 2.609543 3.278715 
1 1 1    9    1    1 o  158.128   1.8857  250.719   5.9636  251.229   8.4272  250.207   8.4403  158.290   2.6620  157.966   2.6716 0.3237305 3.771377 
1 1 1    9    1    2 o  105.351   1.6145  111.218   3.4010  114.702   4.8355  107.807   4.7843  106.986   2.2599  103.716   2.3065 3.270203 3.229046 
1 1 1    9    1    3 o   40.673   2.7559   16.836   2.1955   20.982   3.1314   12.828   3.0790   45.683   3.4273   35.664   4.3167 10.01950 5.511897 
1 1 1    9    1    4 o   29.692   3.4947   9.0261   2.0267   8.2551   2.8140   9.8571   2.9215   28.133   5.1966   31.251   4.6742 -3.117851 6.989468 
1 1 1    9    1    5 o   35.071   2.9091   12.439   2.0226   14.705   2.9237   10.360   2.8009   38.159   3.8309   31.982   4.3789 6.176884 5.818125 
1 1 1    9    1    6 o   46.834   2.3168   22.135   2.1679   21.512   3.1072   22.726   3.0262   46.181   3.3642   47.487   3.1863 -1.306305 4.633635 
1 1 1    9    1    7 o   94.268   1.5752   89.229   2.9688   92.476   4.2454   86.122   4.1532   95.948   2.2124   92.588   2.2429 3.360733 3.150388 
1 1 1    9    1    8 o   96.613   1.9729   94.542   3.4967   92.614   6.3352   95.387   4.1933   95.764   3.3077   97.463   2.1512 -1.698898 3.945720 
1 1 1    9    1    9 o   21.720   4.2477   5.0270   2.0663   2.2601   3.0017   7.5193   2.8488   16.947   6.4280   26.492   5.5546 -9.545418 8.495437 
1 1 1    9    1   10 o  103.300   1.5240  107.376   3.1434  104.633   4.5412  109.900   4.3557  102.015   2.2257  104.586   2.0823 -2.571159 3.047948 
1 1 1    9    1   11 o   32.639   2.6997   10.859   1.7043   7.4990   2.2988   14.960   2.5395   26.964   4.2628   38.315   3.3139 -11.35179 5.399435 
1 1 1    9    1   12 o   40.111   2.2307   16.390   1.7210   17.484   2.8933   15.791   2.1409   40.969   3.5310   39.253   2.7270 1.716621 4.461482 
1 1 1    9    2    0 o   98.535   1.6049   97.169   3.1579   98.985   4.6130   95.566   4.3322   99.397   2.3205   97.673   2.2177 1.723701 3.209814 
1 1 1    9    2    1 o   46.434   2.5295   21.674   2.3461   23.071   3.3365   20.308   3.2997   47.920   3.4813   44.947   3.6706 2.972576 5.058922 
1 1 1    9    2    2 o  132.686   1.7007  176.537   4.5117  173.728   6.4312  179.258   6.3311  131.641   2.4427  133.730   2.3671 -2.088928 3.401450 
1 1 1    9    2    3 o  151.825   1.9063  231.057   5.7840  225.878   7.9945  236.745   8.3787  150.048   2.6640  153.603   2.7274 -3.554871 3.812529 
1 1 1    9    2    4 o  109.917   1.6043  121.031   3.5260  123.801   5.0554  118.407   4.9203  111.140   2.2743  108.693   2.2634 2.447113 3.208657 
1 1 1    9    2    5 o   35.054   2.9969   12.589   2.0509   15.899   2.9262   9.3923   2.8753   39.692   3.6861   30.417   4.7264 9.274279 5.993882 
1 1 1    9    2    6 o   30.191   3.6522   9.6352   2.0774   13.670   3.0088   5.9596   2.8717   36.742   4.0946   23.640   6.0488 13.10228 7.304373 
1 1 1    9    2    7 o   15.641   4.3074   1.5763   1.9396   2.1842   2.8859   1.0756   2.6194   16.727   6.3150   14.554   5.8595 2.172839 8.614714 
1 1 1    9    2    8 o   74.663   1.9464   53.884   2.4674   60.463   5.2162   51.988   2.8005   77.350   3.3718   71.976   1.9454 5.373993 3.892805 
1 1 1    9    2    9 o   45.073   2.4133   20.230   2.1488   22.864   3.3753   18.435   2.7864   47.472   3.5551   42.675   3.2646 4.796524 4.826634 
1 1 1    9    2   10 o   25.791   3.7486   7.5586   1.8737   4.3212   2.8792   9.9365   2.4676   20.333   6.3734   31.249   3.9483 -10.91579 7.497291 
1 1 1    9    2   11 o   12.165   3.7426  -0.4836   1.7489  -1.6695   2.4710   0.7067   2.4757   10.794   4.9627   13.536   5.6037 -2.742077 7.485297 
1 1 1    9    2   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3    0 o   21.922   4.2576   4.5216   1.9053   3.0836   2.3667   7.1700   3.2119   17.770   5.7998   26.073   6.2346 -8.303087 8.515140 
1 1 1    9    3    1 o  193.190   2.2372  374.350   8.6327  368.115   11.865  381.363   12.584  191.498   3.0979  194.881   3.2286 -3.383469 4.474470 
1 1 1    9    3    2 o  128.042   1.7154  164.219   4.3845  166.584   6.4196  162.152   6.0026  128.896   2.4902  127.187   2.3598 1.709045 3.430701 
1 1 1    9    3    3 o   72.618   1.6683   52.978   2.4152   51.284   3.5265   54.474   3.3145   71.514   2.4656   73.722   2.2480 -2.207802 3.336520 
1 1 1    9    3    4 o  131.102   1.7052  172.314   4.4705  176.054   6.3650  168.673   6.2803  132.507   2.4018  129.697   2.4211 2.810089 3.410332 
1 1 1    9    3    5 o   92.087   1.6188   85.253   2.9764   89.059   4.1564   81.247   4.2641   94.212   2.2059   89.962   2.3699 4.250320 3.237685 
1 1 1    9    3    6 o   32.490   3.2034   10.848   2.0519   9.6947   3.0648   11.785   2.7623   30.856   4.9663   34.124   4.0475 -3.267654 6.406736 
1 1 1    9    3    7 o   19.571   4.3229   3.9860   2.0927   0.4228   3.5351   5.9082   2.5965   15.618   6.5929   23.525   5.5931 -7.906481 8.645767 
1 1 1    9    3    8 o   77.541   1.9493   60.107   2.6104   61.494   5.2663   59.655   3.0056   77.987   3.3764   77.094   1.9493 0.8929214 3.898654 
1 1 1    9    3    9 o   38.759   3.7504   17.913   2.3290   11.401   4.2913   20.632   2.7729   32.343   6.8443   45.176   3.0690 -12.83318 7.500854 
1 1 1    9    3   10 o   46.086   2.1222   21.462   1.9374   21.525   2.9518   21.415   2.5680   46.111   3.2008   46.061   2.7876 0.4963303E-01 4.244473 
1 1 1    9    3   11 f   46.232   2.5795   21.988   2.3135   21.319   3.7233   22.409   2.9526   45.524   4.0895   46.941   3.1449 -1.417839 5.158908 
1 1 1    9    4    0 o  100.429   1.6331  101.267   3.2673   98.639   4.8043  103.529   4.4567   99.204   2.4214  101.654   2.1921 -2.449974 3.266282 
1 1 1    9    4    1 o  154.845   1.8446  240.276   5.7106  248.641   8.1924  232.371   7.9645  157.465   2.6013  152.224   2.6160 5.241547 3.689270 
1 1 1    9    4    2 o  125.380   1.6777  157.589   4.2056  157.821   6.0287  157.368   5.8698  125.466   2.4025  125.294   2.3424 0.1721420 3.355421 
1 1 1    9    4    3 o  110.371   1.5964  122.075   3.5210  115.467   4.9413  128.890   5.0184  107.332   2.3019  113.410   2.2125 -6.077034 3.192777 
1 1 1    9    4    4 o   19.561   4.6596   3.6807   2.1580   3.5219   3.1652   3.8187   2.9500   19.416   6.7021   19.705   6.4752 -0.2891102 9.319135 
1 1 1    9    4    5 o   14.520   4.0094   0.8458   1.8725  -1.9350   2.9338   2.7574   2.4324   11.938   5.4545   17.103   5.8780 -5.165616 8.018900 
1 1 1    9    4    6 o  160.775   1.9035  260.009   6.1166  256.369   8.7761  263.447   8.5296  159.662   2.7483  161.888   2.6344 -2.226135 3.807036 
1 1 1    9    4    7 o   72.622   2.1134   52.891   2.7229   53.683   5.2610   52.601   3.1823   72.866   3.6101   72.378   2.1984 0.4878311 4.226755 
1 1 1    9    4    8 o   28.750   4.2718   9.8463   1.9322   6.7390   4.3923   10.592   2.1516   25.136   7.8705   32.364   3.3240 -7.228617 8.543680 
1 1 1    9    4    9 o   69.214   1.9904   48.839   2.2495   47.482   4.8488   49.211   2.5393   68.411   3.5438   70.017   1.8133 -1.606064 3.980826 
1 1 1    9    4   10 o   47.762   2.0636   23.316   1.9484   20.844   2.8803   25.402   2.6455   45.353   3.1754   50.170   2.6365 -4.816498 4.127261 
1 1 1    9    4   11 o   45.544   2.6378   21.151   2.3924   20.402   3.2154   22.081   3.5809   44.680   3.5983   46.408   3.8581 -1.727398 5.275625 
1 1 1    9    5    0 o   63.044   1.9408   39.541   2.4160   41.853   3.7712   37.932   3.1465   64.582   2.9197   61.507   2.5578 3.074738 3.881686 
1 1 1    9    5    1 o  166.421   1.9424  278.029   6.4600  272.042   9.2578  283.710   9.0186  164.661   2.8112  168.180   2.6812 -3.519348 3.884801 
1 1 1    9    5    2 o   30.505   3.7284   9.9825   2.1249   5.4875   2.9758   14.658   3.0352   22.862   6.3069   38.148   3.9781 -15.28647 7.456731 
1 1 1    9    5    3 f  132.878   1.7172  176.999   4.5627  181.588   6.4728  172.467   6.4328  134.593   2.4046  131.163   2.4522 3.430176 3.434433 
1 1 1    9    5    4 o   57.251   1.9712   33.082   2.2464   30.653   3.2559   35.288   3.1035   55.220   2.9481   59.281   2.6176 -4.060448 3.942457 
1 1 1    9    5    5 o   36.233   2.8890   13.336   2.0867   12.841   3.0415   13.776   2.8683   35.574   4.2749   36.893   3.8874 -1.318920 5.778084 
1 1 1    9    5    6 o  103.188   1.5981  106.740   3.2777  108.478   4.9347  105.368   4.3845  103.916   2.3744  102.459   2.1397 1.456688 3.196225 
1 1 1    9    5    7 o   37.676   3.7179   15.939   2.1090   12.730   4.5511   16.816   2.3799   34.484   6.8420   40.867   2.9118 -6.382679 7.435845 
1 1 1    9    5    8 o   74.858   2.0138   58.716   2.4920   52.514   5.1666   60.597   2.8447   72.002   3.5878   77.713   1.8303 -5.711060 4.027693 
1 1 1    9    5    9 o   46.222   3.0546   21.527   2.0882   22.282   5.1793   21.380   2.2819   46.369   5.5848   46.075   2.4763 0.2949486 6.109184 
1 1 1    9    5   10 o   49.362   2.3378   24.424   2.2368   23.519   2.8113   25.987   3.6928   48.213   2.9155   50.512   3.6554 -2.299061 4.675672 
1 1 1    9    5   11 o   41.588   2.9245   18.096   2.3713   13.691   3.3746   22.392   3.3329   36.351   4.6417   46.826   3.5588 -10.47493 5.848996 
1 1 1    9    6    0 o   20.847   3.8472   4.7302   1.9983  -0.8067   3.4194   7.6021   2.4626   14.239   6.2522   27.455   4.4848 -13.21627 7.694419 
1 1 1    9    6    1 o   63.443   1.9725   40.458   2.4911   39.654   3.6856   41.134   3.3800   62.850   2.9321   64.036   2.6392 -1.185673 3.944902 
1 1 1    9    6    2 o   36.416   2.6913   13.370   1.9249   13.471   2.5023   13.225   3.0128   36.607   3.4178   36.225   4.1584 0.3816757 5.382677 
1 1 1    9    6    3 o  102.103   1.5865  104.460   3.2384  105.120   4.6510  103.838   4.5118  102.414   2.2707  101.793   2.2162 0.6209564 3.172923 
1 1 1    9    6    4 o   75.749   1.6829   57.594   2.5464   57.624   3.5147   57.562   3.6941   75.776   2.3191   75.721   2.4393 0.5493927E-01 3.365803 
1 1 1    9    6    5 o   64.477   1.8686   41.871   2.4054   44.570   3.3933   39.145   3.4103   66.581   2.5482   62.373   2.7338 4.208378 3.737266 
1 1 1    9    6    6 o   43.686   2.2644   19.328   1.9557   18.797   2.9780   19.730   2.5934   43.125   3.4527   44.248   2.9305 -1.122608 4.528727 
1 1 1    9    6    7 o   52.216   2.5564   28.180   2.0994   26.515   4.7151   28.591   2.3446   51.064   4.6169   53.369   2.1966 -2.305225 5.112779 
1 1 1    9    6    8 o   43.924   2.7661   18.894   2.0601   20.880   4.3428   18.317   2.3401   45.202   4.8038   42.646   2.7437 2.555874 5.532112 
1 1 1    9    6    9 o   74.186   2.1988   55.238   2.7149   56.476   5.7701   54.886   3.0768   74.481   3.8736   73.892   2.0820 0.5884171 4.397624 
1 1 1    9    6   10 o   17.131   4.3149   2.7552   1.9055   3.6865   2.3013   0.7244   3.3982   18.708   5.6652   15.555   6.5100 3.152331 8.629862 
1 1 1    9    6   11 o   25.622   4.7846   7.3163   2.5179   8.7109   3.5462   5.8985   3.5757   28.074   6.4480   23.170   7.0707 4.904366 9.569250 
1 1 1    9    7    0 o   83.336   1.6797   69.600   2.7942   70.045   4.0869   69.210   3.8289   83.580   2.4449   83.093   2.3040 0.4871445 3.359475 
1 1 1    9    7    1 o   67.396   1.8223   45.643   2.4513   43.867   3.5363   47.286   3.4011   66.124   2.6740   68.669   2.4764 -2.544640 3.644574 
1 1 1    9    7    2 o   78.847   1.6750   62.592   2.6277   58.847   3.8438   65.878   3.6004   76.611   2.5086   81.082   2.2202 -4.471024 3.350032 
1 1 1    9    7    3 o   60.000   1.8715   36.464   2.2164   33.767   3.3441   38.576   2.9599   57.983   2.8837   62.017   2.3863 -4.034328 3.743030 
1 1 1    9    7    4 o   30.481   3.5140   9.5159   2.0823   11.184   3.0764   8.1056   2.8287   33.196   4.6336   27.766   5.2842 5.429625 7.028010 
1 1 1    9    7    5 o   63.022   7.4019   43.523   9.1365   41.757   12.896   45.302   12.946   61.166   10.936   64.878   9.9774 -3.711418 14.80386 
1 1 1    9    7    6 o   47.642   3.5146   24.917   2.5423   20.578   5.7420   25.975   2.8354   44.504   6.4511   50.780   2.7918 -6.276340 7.029255 
1 1 1    9    7    7 o   55.291   2.2593   29.185   1.9529   33.518   4.6449   28.255   2.1524   57.515   4.0379   53.067   2.0280 4.448471 4.518580 
1 1 1    9    7    8 o   41.518   2.9210   16.949   2.0470   18.604   4.3352   16.474   2.3221   42.607   5.0874   40.429   2.8719 2.178478 5.842019 
1 1 1    9    7    9 o  127.740   2.1558  169.946   4.8011  154.687   9.2541  175.566   5.6160  123.336   3.7516  132.143   2.1250 -8.807907 4.311583 
1 1 1    9    7   10 o   19.447   4.4233   3.6377   2.2282   6.2287   2.9335   0.1044   3.4257   23.958   6.1036   14.936   6.4038 9.022594 8.846625 
1 1 1    9    7   11 o   55.024   2.2801   30.661   2.4949   26.381   3.4297   35.472   3.6360   50.920   3.3677   59.129   3.0746 -8.209579 4.560156 
1 1 1    9    8    0 o   43.538   2.5430   19.659   2.1410   16.050   3.2808   22.336   2.8256   39.911   4.1102   47.166   2.9954 -7.254593 5.085901 
1 1 1    9    8    1 o   53.072   2.1403   28.602   2.2442   24.228   3.2404   32.634   3.1112   49.109   3.2992   57.036   2.7274 -7.927177 4.280597 
1 1 1    9    8    2 o   24.514   4.4040   6.3659   2.1682   5.7742   3.1361   6.9077   3.0009   23.448   6.4770   25.579   5.9691 -2.131023 8.807993 
1 1 1    9    8    3 o   87.182   1.5870   76.311   2.7647   72.961   3.9237   79.614   3.8963   85.273   2.3006   89.090   2.1867 -3.817474 3.174054 
1 1 1    9    8    4 o  120.467   1.6356  145.816   3.9352  144.192   5.6997  147.296   5.4399  119.811   2.3786  121.123   2.2456 -1.312187 3.271165 
1 1 1    9    8    5 o   17.121   4.4264   2.4565   1.9747   2.8182   2.9157   2.1501   2.6839   17.848   6.4053   16.393   6.1109 1.455091 8.852708 
1 1 1    9    8    6 o   85.332   2.2056   76.237   2.9211   69.001   6.6089   77.994   3.2565   82.482   4.0062   88.181   1.8465 -5.698891 4.411276 
1 1 1    9    8    7 o   21.053   4.4290   4.9875   1.8595   2.2805   4.2748   5.6191   2.0651   19.016   7.5485   23.089   4.6352 -4.073219 8.858043 
1 1 1    9    8    8 o   41.478   2.8620   16.912   2.0941   18.807   4.1652   16.270   2.4226   42.818   4.8638   40.138   3.0179 2.680061 5.724020 
1 1 1    9    8    9 o   66.890   2.0787   46.441   2.4880   42.218   4.6042   48.183   2.9568   64.535   3.5672   69.244   2.1351 -4.709030 4.157323 
1 1 1    9    8   10 o   35.824   3.6323   13.073   2.4832   9.8177   3.2418   17.695   3.8628   30.233   5.5702   41.414   4.6636 -11.18148 7.264692 
1 1 1    9    8   11 o   41.448   2.6487   16.824   2.1487   13.789   2.7272   21.791   3.4893   36.735   3.7119   46.161   3.7795 -9.425663 5.297467 
1 1 1    9    9    0 o   57.230   2.0169   32.889   2.3065   31.428   3.2730   34.330   3.2508   55.962   2.9243   58.498   2.7785 -2.536320 4.033851 
1 1 1    9    9    1 o   40.869   2.6333   16.787   2.1496   18.040   3.0908   15.612   2.9916   42.350   3.6491   39.388   3.7976 2.961910 5.266650 
1 1 1    9    9    2 o   22.548   4.4442   5.2356   2.1546   7.2932   3.1105   3.3376   2.9875   26.221   6.0500   18.875   6.5116 7.345764 8.888414 
1 1 1    9    9    3 o   64.970   1.8586   43.180   2.3700   36.890   3.5354   48.313   3.1938   60.559   2.9190   69.381   2.3016 -8.822037 3.717256 
1 1 1    9    9    4 o  101.832   1.6101  104.432   3.2689   99.174   4.7361  109.216   4.5175   99.357   2.3834  104.308   2.1655 -4.951111 3.220195 
1 1 1    9    9    5 o   48.706   2.9172   22.872   2.6341   27.321   4.8904   21.054   3.1263   51.763   4.7238   45.649   3.4243 6.114250 5.834380 
1 1 1    9    9    6 o   68.633   1.9926   45.598   2.2190   50.554   4.9848   44.373   2.4781   70.747   3.5230   66.520   1.8627 4.227226 3.985113 
1 1 1    9    9    7 o   82.475   2.1944   71.611   2.9326   63.666   6.2359   73.867   3.3230   79.168   3.9384   85.782   1.9369 -6.614037 4.388880 
1 1 1    9    9    8 o  141.191   2.1890  205.408   5.4019  193.527   10.471  209.717   6.3059  137.966   3.7947  144.417   2.1832 -6.451614 4.377910 
1 1 1    9    9    9 o   41.322   3.4491   15.878   2.4044   20.765   5.2834   14.602   2.7002   44.701   5.9098   37.943   3.5582 6.757439 6.898275 
1 1 1    9    9   10 o   36.990   3.5445   14.098   2.5920   11.425   3.4812   17.424   3.8829   33.021   5.2712   40.959   4.7400 -7.937843 7.088992 
1 1 1    9    9   11 o   40.733   2.7305   16.540   2.1751   12.547   2.8198   22.407   3.4181   34.806   4.0507   46.660   3.6627 -11.85376 5.461099 
1 1 1    9   10    0 o   53.791   2.0031   29.365   2.1195   27.065   3.2318   31.102   2.8076   51.900   3.1135   55.682   2.5211 -3.781925 4.006242 
1 1 1    9   10    1 o   25.887   4.2624   7.1021   2.1668   7.4538   3.1270   6.7773   3.0052   26.507   6.0323   25.267   6.0235 1.239618 8.524756 
1 1 1    9   10    2 o   44.235   2.4840   19.713   2.1937   20.002   3.2094   19.460   3.0054   44.530   3.6036   43.941   3.4198 0.5884476 4.968037 
1 1 1    9   10    3 o   20.140   4.2800   3.9395   2.1121   0.7053   3.0876   6.7836   2.8955   15.067   6.2490   25.213   5.8501 -10.14614 8.560008 
1 1 1    9   10    4 o   72.207   1.7010   52.269   2.4523   53.904   3.5935   50.844   3.3550   73.256   2.4527   71.159   2.3574 2.097313 3.401948 
1 1 1    9   10    5 o   97.716   2.0440   96.545   3.0781   95.725   7.1985   96.728   3.4051   97.220   3.7022   98.213   1.7335 -0.9930344 4.087953 
1 1 1    9   10    6 o  113.626   2.1116  130.441   4.7121  127.786   7.3577  132.288   6.1354  112.562   3.2683  114.689   2.6748 -2.126114 4.223284 
1 1 1    9   10    7 o   83.895   2.0731   0.0000   0.0000  ?   ?    70.669   3.4785  ?   ?    83.895   2.0731      ?      ? 
1 1 1    9   10    8 o   59.068   2.5095   36.212   2.4077   34.009   5.1724   36.821   2.7204   57.636   4.4872   60.500   2.2483 -2.863880 5.018928 
1 1 1    9   10    9 o   27.444   4.7347   6.6333   2.3855   13.081   4.7634   4.4750   2.7560   34.415   7.1578   20.474   6.1996 13.94157 9.469362 
1 1 1    9   10   10 o   71.491   2.6125   53.080   3.4701   50.068   6.0693   54.543   4.2296   69.645   4.3573   73.337   2.8837 -3.692650 5.225096 
1 1 1    9   11    0 o   85.328   1.6333   73.061   2.7872   72.632   3.9366   73.491   3.9469   85.077   2.3136   85.579   2.3060 -0.5027084 3.266528 
1 1 1    9   11    1 o   36.494   2.8198   13.067   2.0264   16.645   3.1780   10.615   2.6306   40.588   3.9149   32.401   4.0594 8.187359 5.639640 
1 1 1    9   11    2 o   18.090   4.5646   2.8214   2.1128   3.9038   3.0984   1.8808   2.8884   19.887   6.6361   16.293   6.2695 3.594147 9.129272 
1 1 1    9   11    3 o   53.206   2.2295   29.106   2.3199   24.908   3.5040   32.382   3.0956   49.669   3.5273   56.743   2.7278 -7.073063 4.459014 
1 1 1    9   11    4 o   41.372   3.3903   17.949   2.4633   16.408   4.6922   18.536   2.8942   39.905   5.8792   42.839   3.3780 -2.933674 6.780522 
1 1 1    9   11    5 f   67.160   2.5009   47.315   2.5492   42.903   5.9343   48.313   2.8229   64.933   4.5696   69.387   2.0342 -4.454033 5.001886 
1 1 1    9   11    6 o   81.731   1.9641   68.766   2.8254   64.097   5.4069   70.520   3.3139   79.637   3.3947   83.825   1.9767 -4.187500 3.928238 
1 1 1    9   11    7 o   47.832   2.5328   22.910   2.1475   23.777   4.1737   22.598   2.5045   48.297   4.3209   47.366   2.6438 0.9303093 5.065541 
1 1 1    9   11    8 o   43.032   3.2184   19.976   2.2105   17.260   4.7390   20.731   2.4989   40.737   5.8166   45.327   2.7566 -4.590340 6.436760 
1 1 1    9   11    9 o   99.263   2.1966  102.600   3.6722   94.237   7.4640  105.270   4.2180   96.191   3.8798  102.335   2.0609 -6.144173 4.393177 
1 1 1    9   11   10 o   42.427   3.2973   17.938   2.1779   19.789   5.1283   17.531   2.4056   43.266   5.9265   41.588   2.8922 1.678234 6.594522 
1 1 1    9   12    0 o   64.805   1.8878   42.205   2.4464   43.022   3.4974   41.422   3.4234   65.419   2.6731   64.191   2.6665 1.227249 3.775698 
1 1 1    9   12    1 o   22.921   4.5064   5.5753   2.1387   5.9580   3.1220   5.2370   2.9358   23.620   6.4352   22.222   6.3102 1.398071 9.012805 
1 1 1    9   12    2 o   15.773   4.4158   1.1973   2.1188   2.6591   3.0988  -0.0859   2.9035   17.836   6.5826   13.711   5.8877 4.125108 8.831531 
1 1 1    9   12    3 o   73.527   1.7744   54.386   2.5888   53.902   3.9050   54.765   3.4579   73.212   2.6669   73.843   2.3414 -0.6308975 3.548874 
1 1 1    9   12    4 o   57.083   2.5467   33.042   2.6588   32.800   4.8557   33.145   3.1775   56.795   4.2747   57.370   2.7693 -0.5744209 5.093346 
1 1 1    9   12    5 o   60.321   2.2954   36.768   2.4419   36.522   4.7357   36.858   2.8501   60.064   3.9422   60.578   2.3524 -0.5137711 4.590751 
1 1 1    9   12    6 o   89.575   2.1233   83.670   3.2381   75.722   6.4581   86.339   3.7425   86.418   3.7366   92.731   2.0179 -6.312210 4.246632 
1 1 1    9   12    7 o   74.376   2.1666   58.497   2.6218   51.450   5.5259   60.544   2.9784   71.108   3.8856   77.644   1.9180 -6.536125 4.333168 
1 1 1    9   12    8 o   96.117   1.9486   99.069   3.3997   77.740   5.8700  109.835   4.1704   87.651   3.3485  104.582   1.9938 -16.93139 3.897135 
1 1 1    9   12    9 o   54.073   2.4443   31.159   2.4009   26.212   4.2263   33.515   2.9173   50.532   4.1818   57.613   2.5318 -7.080803 4.888506 
1 1 1    9   12   10 o   19.575   4.5504   4.0416   2.0508   2.9635   3.4992   4.6056   2.5310   18.525   6.9633   20.624   5.8598 -2.098753 9.100807 
1 1 1    9   13    0 o   40.759   2.7631   16.998   2.2259   14.414   3.2062   19.402   3.0928   37.690   4.2533   43.828   3.5283 -6.137108 5.526301 
1 1 1    9   13    1 o   99.281   1.6729   98.975   3.2994   99.041   4.9614   98.922   4.4179   99.286   2.4985   99.275   2.2251 0.1154327E-01 3.345701 
1 1 1    9   13    2 o   50.278   2.2927   26.201   2.2362   19.758   3.2592   31.932   3.0739   44.213   3.6858   56.343   2.7278 -12.12963 4.585407 
1 1 1    9   13    3 o  121.054   2.1996  149.113   4.7504  145.083   8.9980  150.671   5.5934  119.660   3.7598  122.449   2.2840 -2.789085 4.399175 
1 1 1    9   13    4 o   31.551   4.3779   12.550   2.3277   6.4128   4.5132   14.774   2.7170   24.860   8.0028   38.242   3.5523 -13.38251 8.755828 
1 1 1    9   13    5 o   53.849   2.4457   29.747   2.2730   28.460   4.5087   30.185   2.6320   52.904   4.2611   54.794   2.4017 -1.889973 4.891363 
1 1 1    9   13    6 o   64.152   2.2361   44.500   2.5433   34.796   4.5626   48.875   3.0634   58.557   3.8959   69.747   2.1961 -11.19039 4.472199 
1 1 1    9   13    7 o   38.198   3.4858   14.912   2.2765   15.225   4.6395   14.813   2.6126   38.177   6.0762   38.219   3.4179 -0.4180908E-01 6.971533 
1 1 1    9   13    8 o   53.007   2.4806   28.833   2.3980   27.931   4.3696   29.222   2.8685   52.221   4.1838   53.793   2.6662 -1.572037 4.961153 
1 1 1    9   13    9 f   21.730   4.3183   5.5729   2.0966   2.0483   3.6739   7.2752   2.5532   17.459   6.9765   26.002   5.0911 -8.542959 8.636584 
1 1 1    9   13   10 o   47.566   2.4101   24.592   2.1293   18.921   3.4816   27.981   2.6912   42.649   4.0817   52.483   2.5639 -9.833687 4.820118 
1 1 1    9   14    0 o   25.836   4.0778   7.2198   2.1611   3.8666   3.1233   10.300   2.9933   19.851   6.6627   31.821   4.7034 -11.97033 8.155551 
1 1 1    9   14    1 o   86.555   1.6406   75.240   2.8368   75.792   4.1177   74.741   3.9137   86.848   2.3707   86.261   2.2685 0.5869064 3.281187 
1 1 1    9   14    2 o   81.282   1.6399   66.523   2.6597   64.163   3.8516   68.675   3.6774   79.885   2.4107   82.679   2.2239 -2.794304 3.279820 
1 1 1    9   14    3 o   57.114   2.8044   32.114   2.6228   34.703   5.7764   31.441   2.9438   58.317   4.9526   55.912   2.6325 2.405655 5.608767 
1 1 1    9   14    4 o   58.016   2.3486   33.244   2.4623   35.665   4.6787   32.316   2.8958   59.339   3.9423   56.694   2.5539 2.644871 4.697291 
1 1 1    9   14    5 f   72.476   2.2671   54.211   2.7243   50.963   5.6984   55.173   3.1017   70.832   4.0225   74.121   2.0923 -3.289001 4.534108 
1 1 1    9   14    6 o   66.864   2.2853   46.590   2.4821   42.925   5.3085   47.615   2.8080   64.890   4.0904   68.838   2.0396 -3.947083 4.570688 
1 1 1    9   14    7 o   23.650   4.4081   5.3838   2.0655   8.6311   3.5888   3.7754   2.5257   28.221   6.4900   19.080   5.9671 9.140659 8.816221 
1 1 1    9   14    8 o   51.077   2.7997   23.704   2.4415   32.424   5.3198   21.377   2.7481   56.171   4.7353   45.983   2.9881 10.18829 5.599334 
1 1 1    9   14    9 o   19.873   4.9482   3.2907   2.1238   5.7004   4.5016   2.6008   2.4087   23.222   7.9949   16.524   5.8326 6.698557 9.896352 
1 1 1    9   15    0 o   22.442   4.6547   5.3477   2.2224   5.3568   3.0638   5.3375   3.2286   22.432   6.4712   22.453   6.6923 -0.2179527E-01 9.309311 
1 1 1    9   15    1 o   21.435   4.6953   4.4899   2.2647   2.8955   2.9870   6.6456   3.4733   18.018   6.4815   24.852   6.7951 -6.834185 9.390576 
1 1 1    9   15    2 o   24.496   5.4094   5.1119   2.4758   9.0058   5.5898   4.1615   2.7615   28.914   8.8439   20.077   6.2315 8.837389 10.81879 
1 1 1    9   15    3 o   30.941   4.8040   10.541   2.4482   9.1541   5.3946   10.900   2.7474   29.099   8.6460   32.783   4.1904 -3.683941 9.607991 
1 1 1    9   15    4 o   50.418   2.7893   22.285   2.4509   33.532   5.2501   19.151   2.7715   57.298   4.5814   43.538   3.1828 13.76012 5.578503 
1 1 1    9   15    5 o   48.351   2.8931   22.495   2.5066   26.756   4.9334   21.012   2.9102   51.106   4.8267   45.596   3.1913 5.509384 5.786279 
1 1 1    9   15    6 o   47.513   2.4898   24.273   2.0350   20.156   3.8939   25.820   2.3869   44.382   4.3867   50.644   2.3565 -6.261425 4.979619 
1 1 1    9   15    7 o   61.952   2.9204   41.528   2.6013   35.906   6.3682   42.654   2.8499   58.799   5.4152   65.105   2.1887 -6.306293 5.840813 
1 1 1    9   15    8 o   37.505   4.1190   15.060   2.1468   15.084   5.4127   15.055   2.3386   36.508   7.6579   38.501   3.0370 -1.992863 8.238096 
1 1 1    9   15    9 o   16.195   4.6968   1.4660   2.0714   0.9297   4.6374   1.5996   2.3151   17.783   7.5312   14.607   5.6145 3.176782 9.393696 
1 1 1    9   16    0 o   32.362   3.6595   10.617   2.2954   9.0092   3.0119   12.844   3.5453   29.244   5.3487   35.481   4.9960 -6.237478 7.319082 
1 1 1    9   16    1 o   55.552   3.1064   30.764   3.0833   32.610   5.9462   30.085   3.6059   56.490   5.2631   54.615   3.3012 1.875221 6.212749 
1 1 1    9   16    2 o   64.952   2.2173   41.090   2.6151   45.997   4.9762   39.217   3.0738   67.438   3.6894   62.466   2.4604 4.972672 4.434576 
1 1 1    9   16    3 o   25.197   4.7774   6.4625   2.2723   7.9211   4.3033   5.8986   2.6757   26.953   7.6353   23.441   5.7444 3.512606 9.554858 
1 1 1    9   16    4 o   70.783   2.2198   49.213   2.5772   53.003   5.6625   48.222   2.8944   72.269   3.9177   69.296   2.0884 2.972778 4.439546 
1 1 1    9   16    5 f   26.134   4.3292   7.5500   2.1705   6.1843   3.8072   8.2076   2.6419   23.974   7.2920   28.294   4.6686 -4.320421 8.658491 
1 1 1    9   16    6 o   88.177   2.2931   78.753   3.9344   77.997   6.3251   79.230   5.0247   87.717   3.6054   88.637   2.8345 -0.9197540 4.586208 
1 1 1    9   16    7 o   24.264   5.2090   6.0221   2.3748   6.5461   5.3529   5.8937   2.6498   25.165   8.7129   23.362   5.7112 1.802469 10.41790 
1 1 1    9   16    8 o   64.827   2.4178   44.370   2.4369   40.384   5.4924   45.348   2.7193   62.545   4.3908   67.110   2.0260 -4.565449 4.835642 
1 1 1    9   16    9 f   47.236   2.9254   24.360   2.1409   22.408   4.8074   24.843   2.3910   45.136   5.3254   49.335   2.4232 -4.199280 5.850811 
1 1 1    9   17    0 o   54.709   2.8236   29.641   2.9618   32.784   5.0591   28.002   3.6534   56.773   4.4555   52.644   3.4699 4.129333 5.647280 
1 1 1    9   17    1 o   16.014   4.6238   1.3866   2.0280   0.2487   4.5003   1.6766   2.2718   17.217   7.3596   14.811   5.5997 2.406500 9.247689 
1 1 1    9   17    2 o   78.964   2.0891   64.047   3.0098   60.039   5.4391   65.817   3.6135   77.003   3.5317   80.925   2.2326 -3.921577 4.178242 
1 1 1    9   17    3 o   93.005   1.8890   87.189   3.1463   86.886   5.9619   87.306   3.7041   92.751   3.2139   93.260   1.9859 -0.5096664 3.777976 
1 1 1    9   17    4 o   76.459   2.1221   59.740   2.7128   57.832   5.6513   60.312   3.0924   75.436   3.7458   77.482   1.9956 -2.046204 4.244172 
1 1 1    9   17    5 o   29.114   3.8181   8.2581   2.0184   11.402   3.6932   6.9191   2.4102   32.670   5.8652   25.557   4.8897 7.113329 7.636117 
1 1 1    9   17    6 o   54.776   2.8846   30.103   2.4682   31.667   5.7358   29.748   2.7343   55.249   5.1908   54.303   2.5176 0.9460907 5.769144 
1 1 1    9   17    7 o   26.406   4.8782   7.1015   2.2757   9.2462   4.8358   6.4915   2.5792   28.384   8.1110   24.429   5.4219 3.955200 9.756336 
1 1 1    9   17    8 o   84.297   1.9877   72.496   2.9195   70.719   5.7374   73.117   3.3914   83.344   3.4420   85.251   1.9890 -1.907387 3.975389 
1 1 1    9   18    0 o   49.757   2.5531   24.929   2.4240   25.551   4.1163   24.599   2.9991   50.137   4.1050   49.376   3.0370 0.7612381 5.106281 
1 1 1    9   18    1 o   38.096   3.4313   14.475   2.5516   16.456   4.1803   13.299   3.2212   40.059   5.2178   36.133   4.4575 3.926079 6.862550 
1 1 1    9   18    2 o   73.840   2.0808   55.679   2.7570   53.504   5.1571   56.549   3.2623   72.668   3.5484   75.013   2.1745 -2.344971 4.161694 
1 1 1    9   18    3 o   12.609   4.1405  -2.7752   2.3344  -1.5346   4.0442  -3.3951   2.8588   14.692   6.5988   10.526   5.0029 4.165810 8.280904 
1 1 1    9   18    4 o   46.608   2.9484   21.011   2.4346   24.750   4.8688   19.764   2.8112   49.028   4.9654   44.189   3.1809 4.839226 5.896887 
1 1 1    9   18    5 o   96.849   1.9254   94.602   3.2530   94.796   6.4287   94.535   3.7714   96.698   3.3241   97.000   1.9440 -0.3022385 3.850841 
1 1 1    9   18    6 o   61.278   2.6064   38.547   2.6282   37.693   5.6016   38.788   2.9762   60.518   4.6280   62.038   2.3987 -1.519554 5.212711 
1 1 1    9   18    7 o   20.474   4.7931   4.5747   2.2135   2.1150   4.6243   5.3058   2.5210   18.911   7.7192   22.038   5.6843 -3.127592 9.586279 
1 1 1    9   18    8 o   46.098   2.7124   23.590   2.0975   19.631   4.1304   24.966   2.4349   42.715   4.8348   49.482   2.4604 -6.767120 5.424846 
1 1 1    9   19    0 o   75.827   1.9135   57.808   2.7113   58.428   4.7877   57.515   3.2897   76.016   3.1491   75.638   2.1746 0.3782349 3.826991 
1 1 1    9   19    1 o   32.711   3.6082   10.858   2.3203   11.909   3.6974   10.175   2.9801   33.930   5.4486   31.491   4.7317 2.438227 7.216403 
1 1 1    9   19    2 o   71.433   2.1167   52.466   2.7026   49.506   5.0609   53.647   3.1965   69.826   3.6239   73.040   2.1882 -3.213699 4.233349 
1 1 1    9   19    3 o   54.586   2.0684   28.888   2.1622   34.261   3.7483   26.208   2.6470   58.180   3.2214   50.993   2.5954 7.186981 4.136836 
1 1 1    9   19    4 o   62.902   2.2577   42.310   2.4278   35.578   4.7095   44.747   2.8334   59.090   3.9850   66.714   2.1235 -7.623425 4.515441 
1 1 1    9   19    5 o   64.620   2.6509   41.706   2.7270   43.780   6.1880   41.206   3.0378   65.269   4.7403   63.970   2.3744 1.299137 5.301745 
1 1 1    9   19    6 o   17.341   4.9453   1.8560   2.2394   2.3371   4.9464   1.7319   2.5116   19.538   7.9808   15.144   5.8423 4.393880 9.890668 
1 1 1    9   19    7 o   40.544   3.0018   14.211   2.1778   23.759   4.4902   11.274   2.4903   47.891   4.6879   33.198   3.7507 14.69323 6.003687 
1 1 1    9   20    0 o   20.776   4.8694   2.6826   2.3146   8.3759   4.4887   0.6205   2.7014   27.522   7.7984   14.029   5.8336 13.49284 9.738893 
1 1 1    9   20    1 o   41.315   2.6926   17.656   1.9557   16.748   3.7596   17.993   2.2899   40.399   4.6530   42.231   2.7111 -1.832027 5.385223 
1 1 1    9   20    2 o  102.031   1.7677  102.410   3.3657  111.401   6.0621   98.404   4.0467  105.083   2.8844   98.979   2.0442 6.103691 3.535377 
1 1 1    9   20    3 o   54.341   2.4278   29.842   2.4347   30.342   4.4017   29.622   2.9225   54.510   4.0375   54.171   2.6974 0.3393517 4.855671 
1 1 1    9   20    4 o   17.272   4.5578   1.7333   2.0068   4.5693   3.7259   0.5744   2.3817   21.303   7.2771   13.241   5.4898 8.061750 9.115630 
1 1 1    9   20    5 o   49.217   3.0813   23.643   2.4613   27.473   5.5594   22.709   2.7449   51.124   5.4371   47.310   2.9010 3.813869 6.162609 
1 1 1    9   20    6 o   22.640   5.4696   0.0000   0.0000  ?   ?    5.5641   2.4525  ?   ?    22.640   5.4696      ?      ? 
1 1 1    9   21    0 o   60.868   2.2936   39.916   2.5640   30.435   4.2864   45.199   3.1995   54.713   3.9172   67.023   2.3869 -12.30967 4.587114 
1 1 1    9   21    1 o   69.999   1.9589   48.112   2.5498   53.151   4.6374   45.928   3.0526   72.443   3.2007   67.555   2.2593 4.887718 3.917788 
1 1 1    9   21    2 o   50.304   2.2964   25.899   2.1964   24.888   3.6952   26.451   2.7313   49.423   3.7384   51.184   2.6680 -1.761738 4.592809 
1 1 1    9   21    3 o   27.793   4.2767   9.4530   2.2602   4.8024   3.9934   11.645   2.7416   21.821   7.5285   33.766   4.0598 -11.94516 8.553326 
1 1 1    9   21    4 o   56.966   2.7293   29.987   2.4390   38.921   5.9122   28.154   2.6775   61.164   4.8331   52.768   2.5370 8.395718 5.458541 
1 1 1    9   21    5 o   30.210   4.6812   8.9611   2.3303   11.820   5.2536   8.2609   2.6000   32.143   8.1558   28.276   4.5976 3.866879 9.362389 
1 1 1    9   21    6 o   11.345   3.8352  -2.3615   1.9943  -4.2306   4.3588  -1.8666   2.2429   12.886   6.1454   9.8047   4.5901 3.081388 7.670418 
1 1 1    9   22    0 o   20.602   4.7170   4.5837   2.1845   2.2062   4.3291   5.3958   2.5302   18.838   7.5541   22.366   5.6510 -3.528154 9.433930 
1 1 1    9   22    1 o   23.994   4.6246   6.3615   1.9310   4.6767   4.9113   6.6696   2.1002   22.438   8.2859   25.550   4.1100 -3.111828 9.249229 
1 1 1    9   22    2 f   45.736   2.6037   20.907   2.2808   23.021   3.8997   19.809   2.8118   47.329   4.1198   44.143   3.1850 3.186031 5.207409 
1 1 1    9   22    3 f   35.359   3.6268   14.852   2.1780   8.9432   3.6114   18.229   2.7304   28.397   6.4968   42.322   3.2258 -13.92538 7.253521 
1 1 1    9   22    4 o   77.999   2.3738   62.258   3.4803   60.828   6.0170   62.977   4.2664   77.086   3.9028   78.911   2.7033 -1.825836 4.747592 
1 1 1    9   22    5 o   36.884   3.8085   16.248   2.1518   12.205   4.4152   17.507   2.4642   32.408   7.0103   41.360   2.9790 -8.951782 7.617043 
1 1 1    9   23    0 o   79.527   2.2597   63.889   2.9684   65.206   6.3646   63.523   3.3557   79.659   3.9949   79.396   2.1133 0.2634354 4.519398 
1 1 1    9   23    1 o   58.324   2.2871   34.908   2.3427   34.003   4.5421   35.236   2.7345   57.555   3.9459   59.092   2.3138 -1.536167 4.574226 
1 1 1    9   23    2 o   62.814   2.2128   41.574   2.4538   36.828   4.5990   43.462   2.9012   59.965   3.8347   65.663   2.2092 -5.697510 4.425560 
1 1 1    9   23    3 o   66.262   2.0967   45.160   2.3704   43.207   4.7795   45.797   2.7298   65.062   3.6730   67.462   2.0232 -2.399933 4.193403 
1 1 1    9   23    4 o   65.130   2.0203   43.618   2.4469   43.213   4.3285   43.809   2.9663   64.599   3.3503   65.660   2.2589 -1.060867 4.040667 
1 1 1    9   24    0 o   43.985   4.0438   19.428   2.7890   21.805   6.5135   18.895   3.0862   44.923   7.2497   43.047   3.5847 1.876232 8.087537 
1 1 1    9   24    1 o   42.971   9.6491   24.993   9.6190   18.523   13.973   30.820   13.261   37.713   13.966   48.229   13.318 -10.51650 19.29813 
1 1 1    9   24    2 o   21.124   4.2280   5.4045   2.0332   1.4445   3.7228   7.0877   2.4271   16.648   6.8805   25.601   4.9157 -8.952999 8.456093 
1 1 1   10    0    0 o   18.322   6.6950   4.7611   3.2365   6.9473   4.7866   2.9198   4.3929   21.509   10.046   15.135   8.8525 0.000000 0.000000 
1 1 1   10    0    1 o   12.721   5.7319   0.6987   3.1526  -0.4412   4.6763   1.6485   4.2685   11.992   7.9096   13.449   8.2979 0.000000 0.000000 
1 1 1   10    0    2 o   49.848   3.4099   26.095   3.2853   22.788   4.8595   28.879   4.4585   46.625   5.3306   53.071   4.2539 0.000000 0.000000 
1 1 1   10    0    3 o   18.517   6.3935   5.1047   3.0268   2.6332   4.4993   7.1480   4.0910   14.785   8.8176   22.250   9.2606 0.000000 0.000000 
1 1 1   10    0    4 o  137.555   2.5182  190.487   6.9158  188.255   9.6536  192.840   9.9124  136.732   3.5353  138.377   3.5870 0.000000 0.000000 
1 1 1   10    0    5 o   65.975   2.7387   44.887   3.4893   41.284   5.4802   47.344   4.5251   63.549   4.3532   68.400   3.3245 0.000000 0.000000 
1 1 1   10    0    6 o   12.375   5.5607  -0.5972   2.8895   3.4965   4.8302  -2.8787   3.6058   16.099   9.3418   8.6509   6.0345 0.000000 0.000000 
1 1 1   10    0    7 o   43.025   3.7026   19.064   3.0547   17.062   3.9048   22.222   4.9040   40.178   4.9851   45.873   5.4758 -0.000000 0.000000 
1 1 1   10    0    8 o   15.573   6.3284   1.4258   2.9996   7.1033   5.6409  -0.8125   3.5419   21.178   10.758   9.9684   6.6686 0.000000 0.000000 
1 1 1   10    0    9 o   61.321   2.6452   37.978   3.2311   37.978   3.2311   37.978   3.2311   61.321   2.6452   61.321   2.6452 0.000000 0.000000 
1 1 1   10    0   10 o   43.110   3.6814   19.191   3.1297   19.191   3.1297   19.191   3.1297   43.110   3.6814   43.110   3.6814 0.000000 0.000000 
1 1 1   10    1    0 o   46.030   2.2313   21.235   2.0506   22.733   3.0050   19.930   2.8053   47.544   3.1603   44.517   3.1508 3.026600 4.462625 
1 1 1   10    1    1 o  118.267   1.6756  140.381   3.9629  140.595   5.5629  140.161   5.6467  118.362   2.3500  118.172   2.3892 0.1898727 3.351211 
1 1 1   10    1    2 f   58.150   1.8898   33.863   2.1774   33.117   2.8750   34.865   3.3346   57.420   2.5035   58.880   2.8317 -1.459812 3.779662 
1 1 1   10    1    3 o   88.355   1.6399   78.414   2.8979   78.054   4.0980   78.775   4.0985   88.151   2.3244   88.559   2.3140 -0.4078903 3.279866 
1 1 1   10    1    4 o   69.539   1.7747   48.736   2.4599   52.911   3.4601   44.470   3.4979   72.575   2.3838   66.502   2.6299 6.073410 3.549486 
1 1 1   10    1    5 o   18.136   4.5847   2.9646   2.1108   2.7598   2.9803   3.1707   2.9899   17.797   6.4670   18.475   6.5006 -0.6784821 9.169456 
1 1 1   10    1    6 o   58.423   1.9516   34.352   2.2802   34.688   3.2538   34.026   3.1962   58.703   2.7714   58.143   2.7486 0.5597878 3.903276 
1 1 1   10    1    7 o   91.120   1.6234   83.475   2.9564   79.512   4.1660   87.495   4.1960   88.932   2.3422   93.309   2.2484 -4.376907 3.246781 
1 1 1   10    1    8 o   15.190   4.3329   1.2249   2.0294   1.2511   2.8026   1.1959   2.9425   15.095   6.0677   15.285   6.1869 -0.1900234 8.665754 
1 1 1   10    1    9 o   55.487   1.9905   31.148   2.1926   26.449   3.0591   36.113   3.1442   51.140   2.9909   59.833   2.6274 -8.692909 3.981092 
1 1 1   10    1   10 o   36.924   3.3372   14.184   2.3864   14.345   3.0335   13.923   3.8655   37.370   4.0588   36.478   5.2985 0.8927422 6.674400 
1 1 1   10    2    0 o   28.449   3.7968   8.4390   2.0754   8.0829   3.2374   8.6874   2.7041   27.610   6.0294   29.289   4.6164 -1.678869 7.593693 
1 1 1   10    2    1 o   58.683   2.0702   34.633   2.4295   34.228   3.4450   35.035   3.4268   58.338   2.9526   59.027   2.9027 -0.6888084 4.140469 
1 1 1   10    2    2 o  116.675   1.6791  136.722   3.9127  146.133   5.5703  127.557   5.4972  120.652   2.3084  112.698   2.4389 7.954231 3.358122 
1 1 1   10    2    3 o   85.022   1.6206   72.754   2.7497   69.039   3.9513   76.243   3.8290   82.899   2.3832   87.146   2.1969 -4.247795 3.241269 
1 1 1   10    2    4 o   52.645   2.0228   28.522   2.0691   24.818   3.2081   31.160   2.7074   49.604   3.2337   55.685   2.4310 -6.080936 4.045520 
1 1 1   10    2    5 o   51.073   2.2338   26.309   2.2817   26.095   3.2132   26.526   3.2405   50.864   3.1586   51.282   3.1595 -0.4186935 4.467584 
1 1 1   10    2    6 f   52.681   2.1287   28.154   2.2259   24.534   3.1783   31.639   3.1184   49.306   3.2231   56.057   2.7815 -6.750557 4.257344 
1 1 1   10    2    7 o   24.372   4.9747   6.3963   2.4066   5.8084   4.6126   6.6162   2.8210   23.908   8.0968   24.836   5.7821 -0.9279690 9.949457 
1 1 1   10    2    8 o   26.436   5.0263   7.5422   2.5970   7.8953   4.5673   7.3735   3.1569   26.800   7.9540   26.072   6.1472 0.7283058 10.05261 
1 1 1   10    2    9 o   33.978   4.4821   12.981   2.8505   9.6246   4.4856   15.255   3.6918   29.443   7.5752   38.512   4.7930 -9.069254 8.964188 
1 1 1   10    2   10 o   28.833   3.8528   8.1555   2.1088   6.2214   2.5931   11.932   3.6236   23.909   5.5290   33.757   5.3672 -9.847898 7.705641 
1 1 1   10    3    0 o   37.075   2.6198   13.793   1.9343   15.716   2.8390   12.127   2.6426   39.483   3.5952   34.666   3.8114 4.817192 5.239507 
1 1 1   10    3    1 o  118.223   1.6687  140.241   3.9449  143.549   5.6346  137.061   5.5247  119.590   2.3558  116.855   2.3639 2.735245 3.337356 
1 1 1   10    3    2 o   52.747   2.2012   28.042   2.3184   30.049   3.2952   26.075   3.2624   54.628   3.0160   50.865   3.2069 3.762711 4.402330 
1 1 1   10    3    3 o   29.860   3.6290   9.3397   2.0786   7.0305   2.9073   11.755   2.9731   25.688   5.7962   34.031   4.3682 -8.342962 7.257937 
1 1 1   10    3    4 o   37.124   2.8750   13.980   2.1346   14.146   3.0233   13.815   3.0142   37.347   4.0477   36.902   4.0841 0.4441757 5.750079 
1 1 1   10    3    5 o   18.589   4.4278   3.2357   2.0187   4.6376   2.8500   1.8241   2.8597   21.038   6.2911   16.140   6.2325 4.898289 8.855615 
1 1 1   10    3    6 o   51.213   2.1855   26.419   2.2363   28.107   3.2283   24.862   3.1007   52.788   3.0578   49.638   3.1234 3.150467 4.370955 
1 1 1   10    3    7 o   76.569   1.7360   58.979   2.6417   59.174   3.9676   58.824   3.5405   76.656   2.5880   76.483   2.3146 0.1734314 3.472020 
1 1 1   10    3    8 o  100.848   1.9978  103.872   3.6235   99.818   6.7523  105.511   4.2943   99.239   3.4020  102.456   2.0957 -3.216698 3.995684 
1 1 1   10    3    9 o   31.884   4.1192   10.982   2.2004   10.345   4.4085   11.193   2.5393   30.610   7.2945   33.159   3.8290 -2.549850 8.238391 
1 1 1   10    3   10 o   23.000   4.4329   6.1393   2.1738   7.6547   2.7182   3.4502   3.6209   26.663   5.2851   19.337   7.1182 7.326572 8.865745 
1 1 1   10    4    0 o   49.799   2.4375   25.021   2.4199   24.624   3.5515   25.365   3.3061   49.413   3.5937   50.185   3.2940 -0.7721214 4.874917 
1 1 1   10    4    1 o   24.901   4.5043   6.6236   2.2543   6.3344   3.2662   6.8867   3.1152   24.388   6.5545   25.413   6.1801 -1.024963 9.008595 
1 1 1   10    4    2 o   19.021   4.3245   2.9223   2.1497   6.3537   3.0908  -0.2927   2.9918   24.362   6.2988   13.680   5.9270 10.68175 8.648943 
1 1 1   10    4    3 o   99.445   1.6032   99.284   3.1874   98.878   4.5644   99.670   4.4528   99.241   2.2997   99.649   2.2343 -0.4075775 3.206316 
1 1 1   10    4    4 o   32.770   3.2300   10.978   2.1068   9.7677   2.9812   12.185   2.9777   30.926   4.8198   34.615   4.3012 -3.689087 6.459985 
1 1 1   10    4    5 o   37.494   3.3500   14.133   2.4054   13.700   2.9779   14.944   4.0800   36.770   4.0494   38.218   5.3378 -1.448051 6.700007 
1 1 1   10    4    6 f   60.139   1.9348   36.365   2.3240   37.733   3.3939   35.157   3.1891   61.195   2.7730   59.082   2.6989 2.113720 3.869529 
1 1 1   10    4    7 o   36.853   3.1764   14.207   2.2689   12.321   3.5299   15.535   2.9617   34.603   5.1005   39.103   3.7871 -4.499561 6.352728 
1 1 1   10    4    8 o   96.664   1.9776   95.360   3.4076   91.760   6.4447   96.756   4.0147   95.191   3.3852   98.138   2.0454 -2.947487 3.955151 
1 1 1   10    4    9 o   19.544   4.8683   3.5632   2.1302   3.6782   4.3451   3.5267   2.4441   20.621   7.7578   18.467   5.8837 2.154053 9.736587 
1 1 1   10    4   10 o   48.711   2.4337   23.240   2.3246   19.285   2.9610   29.595   3.7530   43.526   3.4014   53.896   3.4817 -10.37086 4.867406 
1 1 1   10    5    0 o   33.329   3.6216   11.393   2.3104   14.692   3.4214   8.6264   3.1326   38.070   4.4935   28.587   5.6808 9.483337 7.243142 
1 1 1   10    5    1 o   56.130   2.0592   31.796   2.2503   31.290   3.6075   32.119   2.8791   55.722   3.2371   56.539   2.5461 -0.8167839 4.118403 
1 1 1   10    5    2 o   28.646   3.8567   8.7609   2.1321   5.8370   3.0131   11.693   3.0175   23.374   6.3014   33.917   4.4483 -10.54287 7.713299 
1 1 1   10    5    3 o   21.835   4.4137   4.9534   2.1193   2.9633   3.0117   6.9054   2.9828   18.218   6.5127   25.451   5.9588 -7.232677 8.827324 
1 1 1   10    5    4 o   88.451   1.6188   78.645   2.8627   76.610   4.0598   80.656   4.0371   87.306   2.3250   89.596   2.2530 -2.289551 3.237540 
1 1 1   10    5    5 o   14.044   4.1364   0.4545   1.9142   0.9935   2.9292   0.0527   2.5289   15.110   6.1517   12.979   5.5313 2.131092 8.272780 
1 1 1   10    5    6 o   37.465   2.9396   14.290   2.2011   13.700   3.1151   14.878   3.1107   36.679   4.2464   38.251   4.0661 -1.571854 5.879266 
1 1 1   10    5    7 o   45.663   3.4152   23.559   2.6468   17.037   4.9272   26.204   3.1380   40.416   6.0957   50.910   3.0818 -10.49468 6.830435 
1 1 1   10    5    8 o  103.280   2.0234  108.319   3.7449  105.919   7.0526  109.261   4.4194  102.279   3.4478  104.282   2.1190 -2.002792 4.046847 
1 1 1   10    5    9 o   96.079   2.0351   96.636   3.4117   86.627   6.5390  100.379   3.9991   92.253   3.5441   99.905   2.0015 -7.652153 4.070171 
1 1 1   10    5   10 o   64.516   2.2982   42.676   2.9353   36.649   4.2199   48.326   4.0856   59.975   3.5180   69.057   2.9581 -9.082428 4.596381 
1 1 1   10    6    0 o   15.481   4.2186   1.3045   2.0277  -1.8946   3.3686   3.1223   2.5392   13.038   5.9243   17.925   6.0075 -4.887693 8.437245 
1 1 1   10    6    1 o  112.625   1.6402  127.171   3.6881  131.096   5.4077  123.757   5.0429  114.237   2.3669  111.013   2.2713 3.223602 3.280391 
1 1 1   10    6    2 o   33.653   10.329   3.7054   12.308   3.8196   15.069   3.4765   21.329   31.592   13.484   35.715   15.649 -4.123707 20.65753 
1 1 1   10    6    3 o   91.738   1.6210   84.510   2.9734   84.859   4.2548   84.176   4.1570   91.920   2.3144   91.557   2.2702 0.3628387 3.241957 
1 1 1   10    6    4 o   79.886   1.6517   64.283   2.6327   60.375   3.7691   68.006   3.6789   77.493   2.4319   82.279   2.2357 -4.785995 3.303412 
1 1 1   10    6    5 o   41.491   2.5857   17.741   2.0985   13.952   3.0341   21.216   2.9055   37.105   4.0885   45.878   3.1666 -8.772606 5.171344 
1 1 1   10    6    6 o   33.035   2.9454   11.192   1.9257   10.257   2.8598   11.969   2.6048   31.713   4.5088   34.356   3.7909 -2.642538 5.890708 
1 1 1   10    6    7 o   34.932   4.2022   15.161   2.2644   9.1498   4.5865   17.099   2.6038   28.751   7.7850   41.113   3.1667 -12.36174 8.404448 
1 1 1   10    6    8 o   71.207   2.1748   51.665   2.6725   50.377   5.3289   52.098   3.0891   70.419   3.7837   71.995   2.1453 -1.575691 4.349593 
1 1 1   10    6    9 o   42.162   3.2580   20.249   2.2327   15.032   4.4484   22.006   2.5813   37.707   5.8986   46.618   2.7686 -8.910782 6.515998 
1 1 1   10    6   10 o   33.041   4.1333   11.824   2.6413   10.181   3.8384   13.301   3.6402   30.360   6.5096   35.721   5.0952 -5.361721 8.266582 
1 1 1   10    7    0 o   63.972   1.9320   41.096   2.4647   42.176   3.6457   40.187   3.3449   64.733   2.8160   63.212   2.6458 1.520962 3.863959 
1 1 1   10    7    1 o   30.992   3.3093   9.6037   2.0325   11.195   3.1390   8.4551   2.6670   33.157   4.7335   28.827   4.6259 4.329912 6.618499 
1 1 1   10    7    2 o   74.644   1.7425   56.001   2.5996   54.744   3.7170   57.205   3.6371   73.816   2.5177   75.472   2.4096 -1.655579 3.484992 
1 1 1   10    7    3 o   54.570   2.0535   29.919   2.2377   32.176   3.2634   27.916   3.0742   56.510   2.8875   52.631   2.9205 3.878563 4.106950 
1 1 1   10    7    4 o   64.100   1.8294   41.316   2.3398   41.406   3.4290   41.237   3.2008   64.153   2.6725   64.047   2.4988 0.1064072 3.658719 
1 1 1   10    7    5 o   88.196   1.6017   78.209   2.8223   75.280   4.0303   81.027   3.9536   86.563   2.3280   89.829   2.2006 -3.265862 3.203462 
1 1 1   10    7    6 o   30.472   3.5686   9.5261   2.0973   7.5458   2.8141   12.000   3.1455   26.638   5.4700   34.305   4.5846 -7.666975 7.137189 
1 1 1   10    7    7 o   62.308   2.2907   38.537   2.5069   40.925   4.9706   37.723   2.9032   63.400   3.9201   61.216   2.3712 2.184013 4.581448 
1 1 1   10    7    8 o   54.405   3.1796   34.832   2.4916   23.960   5.6831   37.418   2.7722   47.847   5.9388   60.963   2.2737 -13.11581 6.359208 
1 1 1   10    7    9 o   21.926   4.8864   4.6800   2.2431   7.0415   4.1247   3.6883   2.6729   25.051   7.5841   18.800   6.1636 6.251041 9.772841 
1 1 1   10    7   10 o   31.611   3.6751   10.130   2.2181   8.1284   2.7859   13.596   3.6661   27.322   5.2869   35.899   5.1062 -8.576395 7.350130 
1 1 1   10    8    0 o   44.727   2.3522   19.992   2.0720   21.239   3.2655   19.152   2.6809   45.855   3.5607   43.599   3.0744 2.255726 4.704307 
1 1 1   10    8    1 o   36.416   2.9865   13.429   2.1740   14.055   3.1136   12.833   3.0368   37.249   4.1794   35.584   4.2671 1.665497 5.972918 
1 1 1   10    8    2 f   79.818   1.6864   63.954   2.6898   67.782   3.8600   60.342   3.7502   82.143   2.3496   77.493   2.4197 4.649826 3.372768 
1 1 1   10    8    3 o   27.642   3.8655   8.0345   2.0865   10.946   3.0345   5.4239   2.8735   32.759   4.6315   22.526   6.1902 10.23342 7.731061 
1 1 1   10    8    4 o   53.081   2.2982   28.519   2.4288   31.306   3.4120   25.657   3.4581   55.745   3.0604   50.417   3.4294 5.327381 4.596433 
1 1 1   10    8    5 f   49.554   2.4410   23.913   2.3690   18.611   3.0505   31.968   3.7601   42.875   3.5574   56.233   3.3434 -13.35812 4.881948 
1 1 1   10    8    6 o   25.217   4.7536   5.2140   2.5374   12.359   4.5611   2.0116   3.0535   33.748   6.9930   16.686   6.4409 17.06201 9.507227 
1 1 1   10    8    7 o   27.240   4.8319   7.9639   2.0783   7.4409   5.4447   8.0531   2.2486   26.375   8.7969   28.106   4.0003 -1.731047 9.663712 
1 1 1   10    8    8 o   78.507   2.2572   63.546   2.9114   60.574   6.1844   64.392   3.2999   76.999   4.0159   80.016   2.0621 -3.016975 4.514368 
1 1 1   10    8    9 f   29.329   4.2737   10.643   2.3975   5.0278   3.9585   13.896   3.0130   21.900   7.5008   36.758   4.0985 -14.85837 8.547495 
1 1 1   10    8   10 o   30.951   8.1747   0.0000   0.0000  ?   ?    12.322   5.1362  ?   ?    30.951   8.1747      ?      ? 
1 1 1   10    9    0 o   67.483   1.8101   45.840   2.4385   43.112   3.4747   48.488   3.4230   65.489   2.6529   69.477   2.4634 -3.988441 3.620251 
1 1 1   10    9    1 o   32.014   3.6438   10.674   2.2610   10.027   3.3451   11.218   3.0680   30.819   5.6366   33.209   4.6192 -2.390322 7.287535 
1 1 1   10    9    2 o   52.833   2.1487   28.167   2.2688   27.738   3.2567   28.572   3.1624   52.431   3.1057   53.234   2.9702 -0.8030090 4.297426 
1 1 1   10    9    3 o   58.674   2.1180   34.574   2.4743   33.525   3.3235   35.878   3.7059   57.696   2.8802   59.652   3.1063 -1.955460 4.236054 
1 1 1   10    9    4 o   39.255   2.5197   15.832   1.9174   14.386   3.0353   16.793   2.4734   37.682   4.0276   40.827   3.0291 -3.145615 5.039494 
1 1 1   10    9    5 o   44.714   2.4619   20.382   2.1850   22.200   3.0098   18.356   3.1771   46.877   3.2104   42.551   3.7334 4.326286 4.923851 
1 1 1   10    9    6 o   75.230   2.5667   64.345   2.8265   47.424   6.4812   68.319   3.1410   67.977   4.7672   82.482   1.9040 -14.50516 5.133405 
1 1 1   10    9    7 o   69.344   2.4062   47.765   2.7182   50.317   5.9924   47.104   3.0501   70.240   4.2656   68.447   2.2280 1.793106 4.812430 
1 1 1   10    9    8 o   89.391   2.1615   83.070   3.2710   76.541   6.6060   85.191   3.7649   86.719   3.8088   92.063   2.0448 -5.344009 4.322998 
1 1 1   10    9    9 o   27.637   4.5015   10.325   2.0746   4.0158   5.1364   11.555   2.2678   21.593   8.3497   33.681   3.3666 -12.08785 9.002910 
1 1 1   10   10    0 o   59.016   1.9366   35.042   2.2853   35.939   3.2680   34.183   3.1971   59.756   2.7345   58.276   2.7430 1.479645 3.873215 
1 1 1   10   10    1 o   69.758   1.8219   48.930   2.5363   49.467   3.7209   48.463   3.4663   70.103   2.6539   69.414   2.4968 0.6894150 3.643822 
1 1 1   10   10    2 o   81.332   1.8720   66.591   3.0437   65.358   4.3456   67.778   4.2643   80.583   2.6963   82.080   2.5977 -1.497322 3.744065 
1 1 1   10   10    3 o   42.192   2.8268   18.012   2.3840   17.604   3.3049   18.456   3.4423   41.698   3.9630   42.686   4.0321 -0.9882164 5.653562 
1 1 1   10   10    4 o   55.168   2.1576   30.531   2.3669   26.231   3.2298   35.520   3.4787   50.977   3.1679   59.359   2.9302 -8.382820 4.315266 
1 1 1   10   10    5 o   77.835   2.2344   62.384   3.2178   57.820   5.6546   64.570   3.9132   75.541   3.7428   80.130   2.4418 -4.589035 4.468854 
1 1 1   10   10    6 o   30.299   4.8659   11.559   3.3406   1.1059   5.6204   17.268   4.1540   19.652   8.3053   40.946   5.0725 -21.29403 9.731807 
1 1 1   10   10    7 o   90.058   2.1633   83.468   3.2413   79.195   6.7633   84.742   3.6930   88.269   3.8311   91.848   2.0104 -3.579033 4.326532 
1 1 1   10   10    8 o   77.525   2.5679   59.047   3.1485   65.089   7.2876   57.661   3.4912   79.420   4.5880   75.630   2.3081 3.790047 5.135874 
1 1 1   10   10    9 o   53.188   2.9228   29.861   2.6804   27.311   5.2431   30.764   3.1188   51.246   5.1156   55.130   2.8286 -3.883713 5.845586 
1 1 1   10   11    0 o   17.200   4.6760   1.4786   2.1522   4.0894   3.9415   0.3696   2.5690   20.942   7.4540   13.458   5.6477 7.483642 9.351960 
1 1 1   10   11    1 o   33.828   4.0789   12.181   2.6345   10.625   3.9974   13.377   3.5030   31.455   6.5683   36.202   4.8382 -4.746450 8.157821 
1 1 1   10   11    2 o   62.461   2.0364   39.006   2.5349   35.991   3.4162   42.700   3.7812   59.797   2.8565   65.126   2.9030 -5.328777 4.072763 
1 1 1   10   11    3 o  141.052   1.8365  200.131   5.1779  191.855   7.3061  208.482   7.3393  138.107   2.6451  143.997   2.5484 -5.890213 3.673004 
1 1 1   10   11    4 o   87.036   1.7573   75.401   3.0395   69.225   4.0297   83.553   4.6294   82.957   2.4288   91.114   2.5405 -8.156578 3.514670 
1 1 1   10   11    5 o   60.462   2.7273   37.068   2.6634   37.325   5.8682   37.001   2.9890   60.301   4.8658   60.623   2.4652 -0.3225861 5.454614 
1 1 1   10   11    6 o   19.676   5.2425   3.2840   2.5212   2.5706   5.3156   3.4911   2.8638   20.573   8.3205   18.778   6.3799 1.795345 10.48496 
1 1 1   10   11    7 o   50.638   3.1042   27.638   2.4151   24.223   5.4583   28.469   2.6930   48.156   5.6674   53.120   2.5349 -4.964386 6.208469 
1 1 1   10   11    8 o   80.875   2.2062   65.339   3.0999   68.906   6.2342   64.167   3.5728   81.991   3.8018   79.759   2.2398 2.232071 4.412481 
1 1 1   10   11    9 f   54.214   2.9192   25.577   2.6912   40.130   6.0239   21.949   3.0080   62.023   4.8562   46.405   3.2410 15.61822 5.838376 
1 1 1   10   12    0 o   55.450   2.5335   31.342   2.7810   28.684   4.1257   33.556   3.7649   53.227   3.8756   57.674   3.2639 -4.446426 5.066903 
1 1 1   10   12    1 o   81.311   1.7678   66.231   2.8691   63.242   3.9089   69.722   4.2244   79.334   2.4636   83.287   2.5361 -3.953163 3.535651 
1 1 1   10   12    2 o   24.715   4.6427   6.8066   2.3911   8.3620   3.0716   4.4147   3.8091   28.076   5.6688   21.355   7.3541 6.720264 9.285360 
1 1 1   10   12    3 o   81.410   1.7536   66.398   2.8418   57.927   3.8932   76.061   4.1578   75.858   2.5661   86.962   2.3906 -11.10425 3.507120 
1 1 1   10   12    4 o   45.783   4.1427   24.391   2.9436   17.497   5.8803   26.696   3.4003   40.167   7.5964   51.399   3.3078 -11.23203 8.285361 
1 1 1   10   12    5 o   74.949   2.3601   58.600   2.7575   54.151   6.2303   59.684   3.0751   72.820   4.2779   77.078   1.9948 -4.258446 4.720102 
1 1 1   10   12    6 o   83.676   2.3112   76.068   3.0991   61.937   6.5216   80.190   3.5222   77.985   4.1813   89.366   1.9707 -11.38114 4.622412 
1 1 1   10   12    7 o   72.515   2.4242   57.912   2.8768   45.226   5.8049   62.042   3.3122   66.477   4.3661   78.553   2.1083 -12.07554 4.848483 
1 1 1   10   12    8 o   33.058   3.7068   12.189   2.2122   9.7051   3.6655   13.613   2.7744   29.660   6.3627   36.457   3.8051 -6.796206 7.413664 
1 1 1   10   12    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13    0 o  125.343   1.8119  158.258   4.5287  144.421   6.4101  172.046   6.3990  119.832   2.6746  130.853   2.4451 -11.02091 3.623829 
1 1 1   10   13    1 o   38.843   3.0089   15.231   2.3273   14.408   3.1192   16.265   3.4953   37.683   4.1388   40.004   4.3686 -2.321533 6.017886 
1 1 1   10   13    2 o   14.508   4.3624   0.1212   2.2134  -0.5246   3.0074   0.8844   3.2695   13.423   5.8789   15.594   6.4468 -2.171923 8.724801 
1 1 1   10   13    3 o  103.156   2.0811  110.719   4.0869   94.750   6.6228  120.539   5.1936   96.810   3.4205  109.502   2.3715 -12.69223 4.162206 
1 1 1   10   13    4 o   83.948   2.3649   73.838   3.3142   66.851   6.7926   76.021   3.7969   80.945   4.1958   86.951   2.1833 -6.006821 4.729883 
1 1 1   10   13    5 o   91.235   2.2508   87.810   3.4787   77.469   6.9336   91.288   4.0214   87.183   3.9765   95.287   2.1102 -8.104362 4.501698 
1 1 1   10   13    6 o   44.172   3.3881   20.880   2.2961   18.860   5.2365   21.361   2.5548   42.363   6.1806   45.981   2.7781 -3.618927 6.776289 
1 1 1   10   13    7 o   36.585   3.5165   14.680   2.3148   12.258   3.8993   15.998   2.8765   33.597   6.0212   39.573   3.6344 -5.976315 7.033002 
1 1 1   10   13    8 o   29.554   4.3063   11.383   2.2926   4.9946   4.2946   13.929   2.7113   22.166   7.7917   36.943   3.6695 -14.77672 8.612577 
1 1 1   10   14    0 o   37.552   3.1772   14.418   2.3549   14.622   3.1041   14.141   3.6145   37.929   4.0920   37.175   4.8615 0.7532082 6.354417 
1 1 1   10   14    1 o   48.883   2.4380   23.960   2.3661   20.256   3.1953   28.457   3.5208   44.718   3.5727   53.049   3.3184 -8.331181 4.876071 
1 1 1   10   14    2 o   37.571   3.1184   14.380   2.3345   12.825   3.2652   16.007   3.3390   35.461   4.6040   39.681   4.2073 -4.220325 6.236784 
1 1 1   10   14    3 o   33.500   4.0788   11.803   2.2522   11.896   4.6330   11.774   2.5773   32.958   7.2262   34.042   3.7854 -1.084244 8.157658 
1 1 1   10   14    4 o   30.290   4.4937   9.6169   2.4857   10.824   4.4532   9.0706   2.9959   31.369   7.2397   29.211   5.3253 2.158373 8.987382 
1 1 1   10   14    5 o   61.353   2.8098   41.536   2.7588   32.728   5.7505   44.169   3.1443   56.442   5.0941   66.264   2.3726 -9.821239 5.619555 
1 1 1   10   14    6 o   20.686   5.1933   3.4465   2.3560   6.0009   4.9459   2.6967   2.6796   24.205   8.3757   17.167   6.1425 7.038170 10.38664 
1 1 1   10   14    7 o   35.538   4.3007   15.679   2.4509   9.7779   4.7194   17.859   2.8680   29.231   7.8891   41.844   3.4270 -12.61337 8.601302 
1 1 1   10   14    8 f   43.726   3.6931   24.167   2.1912   14.781   4.8836   26.533   2.4519   36.238   6.9876   51.215   2.3937 -14.97700 7.386221 
1 1 1   10   15    0 o   67.829   1.9670   45.925   2.6562   41.648   3.5615   51.286   3.9874   64.304   2.7693   71.353   2.7941 -7.048935 3.933962 
1 1 1   10   15    1 o   30.923   3.7755   9.9122   2.2474   7.5102   3.0448   12.787   3.3309   26.465   5.9043   35.380   4.7073 -8.915527 7.551078 
1 1 1   10   15    2 o   86.502   2.2272   79.305   3.5519   65.488   6.0618   86.530   4.3832   80.277   3.7756   92.728   2.3635 -12.45097 4.454326 
1 1 1   10   15    3 o   45.450   3.2198   23.209   2.4805   17.026   4.6527   25.665   2.9319   40.488   5.7458   50.412   2.9079 -9.923748 6.439692 
1 1 1   10   15    4 o   31.618   4.1915   10.704   2.2825   10.269   4.4264   10.862   2.6641   30.576   7.3238   32.659   4.0786 -2.082966 8.382903 
1 1 1   10   15    5 o   29.082   4.6781   8.7726   2.2544   9.7110   5.0647   8.5407   2.5176   29.318   8.2762   28.846   4.3639 0.4718628 9.356247 
1 1 1   10   15    6 o  107.600   2.3928  118.425   4.1663  117.073   9.1091  118.783   4.6851  106.624   4.2716  108.576   2.1575 -1.951927 4.785555 
1 1 1   10   15    7 o   62.320   3.0328   41.111   2.8297   38.156   6.7069   41.750   3.1211   60.323   5.5592   64.317   2.4263 -3.994778 6.065578 
1 1 1   10   16    0 o   61.949   2.0495   38.289   2.5242   33.859   3.3691   43.958   3.8112   57.910   2.9089   65.988   2.8878 -8.077888 4.098931 
1 1 1   10   16    1 o   16.058   4.5367   1.5220   2.1904   1.5617   2.9363   1.4722   3.2892   15.802   6.2614   16.314   6.5668 -0.5111580 9.073446 
1 1 1   10   16    2 o   84.012   2.1230   72.999   3.2292   67.312   5.8834   75.450   3.8630   81.416   3.6132   86.607   2.2302 -5.190666 4.246040 
1 1 1   10   16    3 o   72.043   2.1509   52.847   2.7557   51.549   5.2484   53.341   3.2380   71.254   3.6828   72.832   2.2229 -1.577995 4.301700 
1 1 1   10   16    4 o   29.427   4.2164   9.6365   2.0556   8.3874   4.2849   10.010   2.3428   27.496   7.5603   31.357   3.7356 -3.861113 8.432870 
1 1 1   10   16    5 o   73.554   2.1648   53.162   2.7161   57.864   5.6587   51.754   3.0961   75.384   3.7532   71.725   2.1583 3.659912 4.329533 
1 1 1   10   16    6 f   90.428   2.2595   85.348   3.4227   79.128   7.0190   87.288   3.9204   87.776   3.9982   93.080   2.1059 -5.304031 4.518939 
1 1 1   10   16    7 o   22.341   5.4869   3.7279   2.4219   9.0267   5.8451   2.6296   2.6611   27.850   9.1146   16.832   6.1114 11.01776 10.97384 
1 1 1   10   17    0 o   28.089   4.0929   8.1850   2.2687   5.4286   3.0243   11.733   3.4310   22.443   6.4147   33.735   5.0852 -11.29255 8.185797 
1 1 1   10   17    1 o   51.498   2.8313   26.884   2.6090   27.383   4.9679   26.695   3.0658   51.606   4.8132   51.390   2.9829 0.2168694 5.662560 
1 1 1   10   17    2 o   79.996   2.2418   67.025   3.2053   59.307   5.8951   70.265   3.8191   76.402   3.8579   83.590   2.2844 -7.187767 4.483545 
1 1 1   10   17    3 f   28.111   4.8211   9.9063   2.5488   4.6076   5.3764   11.442   2.8948   22.793   8.6153   33.428   4.3298 -10.63551 9.642125 
1 1 1   10   17    4 o   31.387   4.0406   10.339   2.2201   10.615   4.2141   10.232   2.6119   31.115   6.9490   31.659   4.1251 -0.5438385 8.081123 
1 1 1   10   17    5 o   66.824   2.2072   43.969   2.3764   47.888   5.3555   43.008   2.6518   68.300   3.9206   65.349   2.0289 2.951035 4.414459 
1 1 1   10   17    6 o   57.365   2.5786   33.494   2.6091   33.747   5.0672   33.402   3.0435   57.242   4.4261   57.488   2.6471 -0.2456436 5.157269 
1 1 1   10   18    0 o   61.137   2.6006   37.938   3.0285   37.816   5.1255   38.004   3.7539   60.929   4.2061   61.345   3.0597 -0.4164658 5.201243 
1 1 1   10   18    1 o   61.246   2.4641   39.730   2.4715   34.990   5.1614   41.141   2.8152   58.523   4.4098   63.969   2.2004 -5.446438 4.928287 
1 1 1   10   18    2 o   16.147   4.5075   1.9200   1.9451  -0.5692   4.4294   2.5146   2.1650   16.169   7.1078   16.126   5.5452 0.4289818E-01 9.014966 
1 1 1   10   18    3 o   33.696   3.9185   11.565   2.3965   13.043   4.3371   10.915   2.8753   34.741   6.4832   32.651   4.4031 2.089989 7.837007 
1 1 1   10   18    4 o   47.375   2.9864   22.226   2.3518   24.820   5.0963   21.525   2.6510   48.683   5.2341   46.067   2.8773 2.616020 5.972849 
1 1 1   10   18    5 o   38.609   4.4745   16.353   2.3509   15.678   6.0428   16.473   2.5519   36.955   8.3691   40.263   3.1690 -3.308159 8.948986 
1 1 1   10   18    6 o   36.101   3.8705   12.116   2.3878   18.226   5.2526   10.524   2.6808   40.502   6.4843   31.701   4.2283 8.801489 7.741092 
1 1 1   10   19    0 o   54.775   2.9241   27.235   2.6947   37.495   6.0049   24.648   3.0154   60.218   4.9860   49.333   3.0562 10.88491 5.848134 
1 1 1   10   19    1 o   73.821   2.1087   56.401   2.8356   51.860   5.1087   58.422   3.4089   71.445   3.5753   76.196   2.2369 -4.751389 4.217384 
1 1 1   10   19    2 o   56.107   2.8207   32.293   2.7403   31.872   5.4426   32.436   3.1716   55.560   4.8979   56.653   2.7991 -1.092808 5.641307 
1 1 1   10   19    3 o   44.453   3.0183   21.016   2.4235   18.810   4.3782   21.990   2.9099   42.404   5.1624   46.501   3.1289 -4.096699 6.036593 
1 1 1   10   19    4 o   24.105   4.8707   4.8349   2.1191   10.243   4.7490   3.4904   2.3678   29.977   7.8345   18.233   5.7894 11.74368 9.741469 
1 1 1   10   19    5 o   16.151   4.7881   1.4513   2.1872  -2.0263   5.6340   2.0684   2.3733   16.852   7.6586   15.450   5.7490 1.401358 9.576296 
1 1 1   10   20    0 o   43.178   4.3492   22.762   2.6170   15.749   5.9216   24.465   2.9173   37.225   8.1762   49.132   2.9689 -11.90751 8.698487 
1 1 1   10   20    1 o   49.280   3.9292   26.424   2.6888   24.248   6.9075   26.813   2.9190   47.130   7.3281   51.429   2.8379 -4.299080 7.858370 
1 1 1   10   20    2 o   46.397   2.6956   22.432   2.4184   20.432   3.8495   23.736   3.1083   44.498   4.3254   48.296   3.2180 -3.797779 5.391195 
1 1 1   10   20    3 o   23.290   4.6674   6.2632   2.2460   4.2218   4.1471   7.1105   2.6717   20.944   7.6268   25.635   5.3824 -4.691166 9.334780 
1 1 1   10   20    4 o   54.288   2.5055   0.0000   0.0000  ?   ?    29.808   2.7204  ?   ?    54.288   2.5055      ?      ? 
1 1 1   10   21    0 o   49.739   3.5766   22.561   2.6643   31.124   6.9194   21.071   2.8869   53.957   6.4120   45.520   3.1710 8.436653 7.153232 
1 1 1   10   21    1 o   20.423   5.3038   3.4258   2.4233   5.4529   5.2931   2.8882   2.7258   23.419   8.6077   17.426   6.1992 5.992607 10.60767 
1 1 1   10   21    2 o   18.940   4.6731   3.6487   2.1797   1.0237   4.2642   4.5771   2.5360   17.310   7.2709   20.570   5.8723 -3.259659 9.346127 
1 1 1   10   21    3 o   39.592   2.7331   16.002   2.1136   17.007   3.4152   15.377   2.6907   40.471   4.2193   38.713   3.4752 1.757156 5.466244 
1 1 1   10   22    0 o   19.119   5.2430   2.8771   2.5058   2.9536   5.3759   2.8559   2.8322   20.735   8.3751   17.503   6.3098 3.231924 10.48596 
1 1 1   10   22    1 o   17.604   4.7323   2.8000   2.2643  -1.6616   5.1162   3.8867   2.5250   16.209   7.3434   19.000   5.9711 -2.790600 9.464632 
1 1 1   10   22    2 o   45.218   5.4604   0.0000   0.0000  ?   ?    22.932   4.9382  ?   ?    45.218   5.4604      ?      ? 
1 1 1   11    0    0 o   53.404   3.2632   29.923   3.3690   25.259   4.9532   33.938   4.5958   49.183   5.1355   57.626   4.0274 0.000000 0.000000 
1 1 1   11    0    1 o   49.371   3.4198   25.533   3.2793   23.393   4.8611   27.320   4.4424   47.233   5.2590   51.508   4.3729 0.000000 0.000000 
1 1 1   11    0    2 o   55.636   3.0531   31.831   3.3328   30.862   4.9681   32.624   4.4942   54.758   4.5990   56.515   4.0169 0.000000 0.000000 
1 1 1   11    0    3 o   12.033   5.4584   0.3144   2.9744  -1.4597   4.4943   1.6970   3.9675   10.943   7.3765   13.122   8.0475 0.000000 0.000000 
1 1 1   11    0    4 o   11.023   5.2509  -1.2226   3.1218  -1.8776   5.0604  -0.8201   3.9666   11.411   7.7376   10.636   7.1005 0.000000 0.000000 
1 1 1   11    0    5 o   13.777   5.9752   1.6187   2.3713   1.2131   2.6026   3.6015   5.7537   10.798   6.5714   16.757   9.9815 0.000000 0.000000 
1 1 1   11    0    6 o   59.830   3.4235   35.933   3.9840   30.244   5.1489   44.422   6.2893   53.988   4.8422   65.672   4.8409 0.000000 0.000000 
1 1 1   11    0    7 o   53.370   3.4962   29.513   3.6607   27.645   4.9470   31.774   5.4425   51.493   4.8850   55.246   5.0030 0.000000 0.000000 
1 1 1   11    0    8 o   42.843   4.5195   20.016   3.6654   21.669   5.2329   18.424   5.1359   44.733   6.0190   40.954   6.7435 0.000000 0.000000 
1 1 1   11    0    9 o   45.644   4.1390   21.698   3.7199   21.698   3.7199   21.698   3.7199   45.644   4.1390   45.644   4.1390 0.000000 0.000000 
1 1 1   11    1    0 o   37.810   2.9983   14.614   2.2475   16.814   3.1803   12.419   3.1766   40.716   3.9055   34.904   4.5505 5.811687 5.996636 
1 1 1   11    1    1 o   28.286   3.9932   8.5495   2.2044   5.8860   3.1265   11.183   3.1086   23.454   6.4621   33.119   4.6931 -9.665434 7.986429 
1 1 1   11    1    2 o   20.421   4.0503   4.5251   1.9128   6.6760   2.4659   1.2754   3.0310   25.149   5.0804   15.694   6.3094 9.455626 8.100564 
1 1 1   11    1    3 o   34.251   3.1603   12.018   2.1419   13.921   3.0181   10.087   3.0402   37.051   4.0728   31.450   4.8334 5.601374 6.320542 
1 1 1   11    1    4 o   47.499   2.7993   22.853   2.6532   23.735   3.9133   22.103   3.6095   48.328   4.0486   46.670   3.8671 1.658501 5.598698 
1 1 1   11    1    5 o   41.254   2.9789   17.018   2.4015   18.952   3.9096   15.846   3.0434   43.032   4.5426   39.475   3.8549 3.557228 5.957784 
1 1 1   11    1    6 o   51.565   2.7160   27.118   2.7916   27.915   3.8310   26.216   4.0764   52.417   3.6543   50.713   4.0190 1.703671 5.432028 
1 1 1   11    1    7 o   17.030   4.8528   1.4427   2.6068   2.9673   3.6772  -0.0976   3.6961   18.832   7.1230   15.228   6.5925 3.604342 9.705567 
1 1 1   11    1    8 o   21.890   4.6000   4.6476   2.4204   1.2537   3.2865   8.6702   3.5780   15.842   6.4939   27.938   6.5168 -12.09540 9.199994 
1 1 1   11    1    9 o   21.675   5.2293   4.4180   2.7679   7.8069   4.4485   2.2773   3.5356   25.960   7.8795   17.391   6.8771 8.568718 10.45854 
1 1 1   11    2    0 o   91.680   1.6551   84.497   3.0336   81.613   4.2858   87.393   4.2946   90.105   2.3782   93.256   2.3026 -3.151276 3.310254 
1 1 1   11    2    1 o   30.085   3.8136   9.6238   2.2017   12.067   3.0901   7.1048   3.1379   34.437   4.4866   25.733   6.1681 8.704050 7.627246 
1 1 1   11    2    2 o   87.139   1.6534   76.303   2.8793   79.635   4.0690   72.960   4.0749   89.054   2.2846   85.223   2.3907 3.830627 3.306816 
1 1 1   11    2    3 o   14.772   4.5686  -0.5744   2.5591  -0.6149   3.7039  -0.5373   3.5399   14.908   6.5270   14.635   6.3942 0.2735624 9.137152 
1 1 1   11    2    4 o   29.610   4.4858   9.5408   2.5696   8.3608   3.8226   10.514   3.4708   27.745   6.9073   31.474   5.7253 -3.728661 8.971638 
1 1 1   11    2    5 o   53.970   2.4290   29.641   2.5480   29.005   4.0943   30.042   3.2552   53.407   3.8331   54.532   2.9847 -1.125301 4.858085 
1 1 1   11    2    6 o   46.190   2.6636   21.868   2.4216   20.577   3.7066   22.830   3.1986   44.915   4.1262   47.465   3.3694 -2.549633 5.327145 
1 1 1   11    2    7 o   52.355   2.6244   27.753   2.7396   25.180   3.7244   30.787   4.0442   49.717   3.7456   54.993   3.6770 -5.276039 5.248788 
1 1 1   11    2    8 o   34.469   3.7651   12.804   2.4855   14.494   3.3885   10.836   3.6569   37.421   4.5275   31.516   6.0172 5.905302 7.530283 
1 1 1   11    2    9 o   29.180   4.3922   10.148   2.3590   7.4553   4.2016   11.387   2.8508   25.314   7.6526   33.046   4.3133 -7.732355 8.784451 
1 1 1   11    3    0 o   39.192   3.3435   15.606   2.6151   16.990   3.8377   14.406   3.5731   40.813   4.7017   37.572   4.7550 3.240711 6.687008 
1 1 1   11    3    1 o   39.704   2.8181   15.279   2.1854   19.549   3.5903   12.766   2.7546   43.905   4.0888   35.504   3.8792 8.400364 5.636147 
1 1 1   11    3    2 o   86.321   1.8407   75.228   3.1599   83.949   4.4533   66.383   4.4845   91.410   2.4359   81.231   2.7603 10.17824 3.681407 
1 1 1   11    3    3 o   37.757   3.0595   14.039   2.1631   15.809   3.8951   13.251   2.6011   39.324   4.9525   36.190   3.5938 3.134418 6.119028 
1 1 1   11    3    4 o   44.705   3.1302   20.347   2.7965   19.263   3.9118   21.481   3.9994   43.474   4.4990   45.936   4.3533 -2.462185 6.260382 
1 1 1   11    3    5 f   21.620   5.0041   4.8533   2.4965   4.3196   3.8033   5.2574   3.3091   21.016   7.3378   22.224   6.8061 -1.207821 10.00826 
1 1 1   11    3    6 o   29.915   4.3180   9.6637   2.5301   7.4927   3.6570   11.657   3.5040   26.200   6.8877   33.631   5.2095 -7.430346 8.635939 
1 1 1   11    3    7 o   69.110   1.9761   47.782   2.7167   52.778   4.1099   43.905   3.6204   72.276   2.8432   65.944   2.7450 6.331551 3.952103 
1 1 1   11    3    8 o   77.461   2.3794   62.093   3.5984   56.150   5.5723   66.344   4.7128   74.050   3.7625   80.872   2.9137 -6.821968 4.758820 
1 1 1   11    3    9 f   12.363   4.0943  -2.6850   2.3767  -1.8086   4.1002  -3.1285   2.9167   14.095   6.4436   10.632   5.0532 3.463024 8.188640 
1 1 1   11    4    0 o  107.412   1.8191  115.957   3.9046  118.015   5.6564  114.084   5.3967  108.313   2.6111  106.512   2.5334 1.800621 3.638137 
1 1 1   11    4    1 o   78.760   1.9333   62.341   3.0432   65.715   4.3795   59.190   4.2318   80.823   2.7093   76.697   2.7588 4.126137 3.866678 
1 1 1   11    4    2 o   75.182   1.9430   56.872   2.9191   53.850   4.1064   59.958   4.1504   73.153   2.8067   77.210   2.6877 -4.057037 3.886049 
1 1 1   11    4    3 o   27.692   4.3372   8.3117   2.3399   9.2555   3.2029   7.2312   3.4268   29.523   5.6265   25.860   6.6020 3.662899 8.674325 
1 1 1   11    4    4 o   37.489   3.4492   14.295   2.5793   15.429   3.8194   13.344   3.4972   38.842   4.9165   36.135   4.8391 2.707802 6.898465 
1 1 1   11    4    5 o   99.448   1.7041   99.587   3.3850   99.119   4.9061  100.013   4.6764   99.207   2.4726   99.689   2.3455 -0.4818497 3.408108 
1 1 1   11    4    6 o   51.194   2.4686   25.966   2.4993   31.024   3.8948   22.426   3.2586   55.333   3.5195   47.055   3.4626 8.277851 4.937216 
1 1 1   11    4    7 o   54.558   2.4333   30.097   2.6500   32.725   3.8678   27.773   3.6382   56.803   3.4046   52.313   3.4773 4.490112 4.866526 
1 1 1   11    4    8 o   20.986   5.0608   3.7752   2.2664   6.8242   4.6258   2.8121   2.5998   24.843   8.1084   17.128   6.0582 7.715050 10.12164 
1 1 1   11    4    9 o   26.437   6.8128   0.0000   0.0000  ?   ?    8.4473   3.6239  ?   ?    26.437   6.8128      ?      ? 
1 1 1   11    5    0 o   25.770   4.8713   7.1110   2.5508   7.5299   3.8019   6.7680   3.4399   26.432   7.0570   25.108   6.7169 1.323826 9.742583 
1 1 1   11    5    1 o   30.876   4.2828   10.086   2.5424   10.557   3.7783   9.6962   3.4369   31.507   6.2172   30.245   5.8920 1.262171 8.565591 
1 1 1   11    5    2 o   39.192   3.4252   15.939   2.6300   13.817   3.9647   17.607   3.5146   36.730   5.3970   41.654   4.2188 -4.923962 6.850307 
1 1 1   11    5    3 o  109.573   1.8255  120.828   3.9995  123.079   5.7333  118.695   5.5821  110.563   2.5928  108.583   2.5704 1.980469 3.650955 
1 1 1   11    5    4 o   36.136   3.4652   13.281   2.3007   13.580   4.1933   13.153   2.7519   36.262   5.7820   36.010   3.8210 0.2519417 6.930462 
1 1 1   11    5    5 o   61.018   2.0644   37.936   2.4855   40.045   3.3151   35.229   3.7562   63.028   2.6298   59.007   3.1828 4.020981 4.128704 
1 1 1   11    5    6 o   42.577   2.8436   18.044   2.3881   20.845   3.7794   16.181   3.0811   45.242   4.1769   39.913   3.8598 5.328369 5.687244 
1 1 1   11    5    7 o   76.066   1.9544   57.518   2.9188   63.031   4.6726   53.990   3.7378   78.956   2.9590   73.177   2.5539 5.779083 3.908758 
1 1 1   11    5    8 o   60.375   3.1137   42.824   2.7071   30.014   6.1999   45.842   3.0091   53.319   5.8139   67.430   2.2313 -14.11082 6.227409 
1 1 1   11    6    0 o   47.665   2.8084   22.787   2.6483   27.990   3.9403   18.501   3.5765   52.613   3.7446   42.716   4.1864 9.896378 5.616734 
1 1 1   11    6    1 o  104.656   1.8086  110.355   3.7753  105.705   5.4707  114.583   5.2166  102.522   2.6681  106.790   2.4425 -4.267715 3.617224 
1 1 1   11    6    2 o   57.430   2.4653   33.956   2.7752   29.263   4.1709   37.684   3.7175   53.730   3.8814   61.131   3.0406 -7.401463 4.930537 
1 1 1   11    6    3 o   69.284   2.1020   48.125   2.9036   52.588   4.3137   44.429   3.9262   72.200   2.9874   66.369   2.9579 5.831207 4.203976 
1 1 1   11    6    4 o   48.727   2.5940   24.123   2.5089   28.000   3.6008   20.465   3.4977   52.583   3.4239   44.870   3.8976 7.712177 5.187907 
1 1 1   11    6    5 o   39.500   2.5733   16.048   2.0066   13.954   2.9449   17.862   2.7416   37.004   3.9792   41.996   3.2641 -4.991493 5.146673 
1 1 1   11    6    6 o   46.382   2.6883   21.674   2.4737   23.448   3.7968   20.365   3.2608   47.984   3.9564   44.780   3.6408 3.203411 5.376686 
1 1 1   11    6    7 o   30.447   4.5801   10.575   2.4846   8.6318   4.7072   11.326   2.9253   27.706   8.0302   33.188   4.4072 -5.481861 9.160128 
1 1 1   11    6    8 o   23.646   4.4496   6.7799   2.1718   2.6430   4.4766   8.0533   2.4837   19.346   7.7104   27.947   4.4436 -8.600662 8.899239 
1 1 1   11    7    0 o   17.065   4.8131   1.6611   2.4783   1.1895   3.6756   2.0542   3.3560   16.795   6.8732   17.335   6.7397 -0.5395164 9.626211 
1 1 1   11    7    1 o   41.575   3.2920   17.397   2.7090   21.328   4.0565   14.232   3.6394   45.800   4.4284   37.349   4.8722 8.451298 6.584007 
1 1 1   11    7    2 o   18.174   4.8789   2.3345   2.5742   0.0436   3.8741   4.1457   3.4446   15.839   6.8013   20.509   6.9970 -4.669696 9.757831 
1 1 1   11    7    3 o   60.824   2.3156   37.559   2.7949   35.590   4.1551   39.185   3.7771   59.318   3.5024   62.331   3.0299 -3.013069 4.631118 
1 1 1   11    7    4 o   32.211   3.6684   11.367   2.1968   14.085   2.9582   8.0250   3.2801   37.191   3.9770   27.230   6.1654 9.961060 7.336800 
1 1 1   11    7    5 o   33.088   3.3507   11.272   2.1999   11.485   2.9506   11.005   3.3011   33.500   4.4039   32.676   5.0513 0.8242493 6.701479 
1 1 1   11    7    6 o   37.054   3.2636   14.210   2.3800   14.616   3.1297   13.653   3.6649   37.788   4.1411   36.319   5.0454 1.468895 6.527238 
1 1 1   11    7    7 o   26.436   4.6786   9.3198   2.4167   2.1991   5.6028   10.948   2.6787   20.245   8.4086   32.626   4.1052 -12.38069 9.357191 
1 1 1   11    7    8 o   54.883   2.9444   31.289   2.5052   30.300   5.7512   31.520   2.7830   53.887   5.3364   55.879   2.4902 -1.992188 5.888839 
1 1 1   11    8    0 o   21.374   4.9253   4.4124   2.4842   6.3862   3.6541   2.7160   3.3875   24.444   7.0721   18.304   6.8570 6.139732 9.850551 
1 1 1   11    8    1 o   52.133   2.6630   27.351   2.7663   30.428   4.1199   24.824   3.7330   54.785   3.7601   49.481   3.7721 5.303192 5.326089 
1 1 1   11    8    2 o   41.429   3.2200   17.389   2.6570   18.914   3.9851   16.168   3.5650   43.039   4.6297   39.819   4.4765 3.219734 6.439956 
1 1 1   11    8    3 f   78.131   1.9247   61.486   2.9929   69.866   4.3084   53.669   4.1608   83.303   2.5860   72.958   2.8515 10.34480 3.849451 
1 1 1   11    8    4 o   74.523   1.9710   56.360   2.9119   58.940   3.9249   53.202   4.3430   76.481   2.5659   72.564   2.9925 3.917107 3.941935 
1 1 1   11    8    5 o   87.135   1.7305   76.094   3.0091   71.389   4.0948   81.617   4.4366   84.223   2.4309   90.047   2.4635 -5.823799 3.460962 
1 1 1   11    8    6 o   36.545   4.2198   16.680   2.3027   10.207   4.7972   18.617   2.6249   30.201   7.8653   42.888   3.0601 -12.68717 8.439603 
1 1 1   11    8    7 o   48.069   2.8256   23.040   2.3731   25.217   4.7660   22.322   2.7364   49.234   4.8401   46.904   2.9170 2.330147 5.651182 
1 1 1   11    8    8 f   18.598   4.8750   3.2187   2.4534  -0.6474   4.9448   4.4812   2.8257   16.823   7.4416   20.373   6.2995 -3.549753 9.749904 
1 1 1   11    9    0 o   22.481   4.6179   4.6257   2.4859   9.1969   3.7191   0.9343   3.3421   29.166   6.5383   15.795   6.5232 13.37101 9.235870 
1 1 1   11    9    1 o   82.863   1.9575   69.130   3.2356   69.968   4.7633   68.412   4.4089   83.308   2.8588   82.418   2.6747 0.8895721 3.914972 
1 1 1   11    9    2 o   27.383   4.6609   8.3476   2.5852   5.4336   3.8432   10.756   3.4938   22.900   7.3863   31.865   5.6867 -8.965425 9.321829 
1 1 1   11    9    3 o   27.575   4.0354   8.6486   2.2025   12.187   2.9704   4.3274   3.2825   34.544   4.2994   20.606   6.8304 13.93759 8.070856 
1 1 1   11    9    4 o   24.892   4.3664   6.7252   2.1605   6.7149   2.9420   6.7372   3.1829   24.901   5.9747   24.882   6.3690 0.1926994E-01 8.732754 
1 1 1   11    9    5 o   29.420   4.0354   8.6840   2.2976   5.8511   2.9549   13.016   3.6540   23.281   6.2241   35.559   5.1379 -12.27851 8.070786 
1 1 1   11    9    6 o   17.698   5.1447   1.7010   2.4180   1.1855   5.6646   1.8159   2.6739   19.719   8.3358   15.677   6.0322 4.041383 10.28950 
1 1 1   11    9    7 o   36.625   4.1036   12.702   2.3260   17.346   5.5267   11.702   2.5642   39.448   7.2783   33.802   3.7929 5.646107 8.207248 
1 1 1   11    9    8 o   37.826   4.4302   17.691   2.4903   13.212   5.3980   18.902   2.8068   32.809   8.2327   42.844   3.2756 -10.03514 8.860394 
1 1 1   11   10    0 o   69.522   2.1561   49.029   2.9771   46.023   4.3925   51.582   4.0490   67.497   3.2538   71.546   2.8296 -4.048218 4.312112 
1 1 1   11   10    1 o   16.228   4.6658   1.1704   2.2718   1.8990   3.8643   0.7856   2.8083   17.910   7.1557   14.546   5.9895 3.364288 9.331538 
1 1 1   11   10    2 o   54.569   2.4414   30.342   2.6475   26.957   3.7934   33.557   3.6967   51.536   3.6804   57.602   3.2088 -6.066341 4.882781 
1 1 1   11   10    3 o   29.450   3.9151   9.1991   2.2128   8.7389   2.9775   9.7669   3.3073   28.654   5.3935   30.246   5.6765 -1.592289 7.830230 
1 1 1   11   10    4 o   42.896   2.5095   18.720   2.1204   19.009   2.7815   18.318   3.2765   43.348   3.2083   42.443   3.8598 0.9047089 5.019099 
1 1 1   11   10    5 o   26.554   3.6614   7.6918   1.8516   6.3213   2.9082   8.6261   2.4012   24.080   6.0430   29.028   4.1360 -4.947853 7.322851 
1 1 1   11   10    6 o   16.276   4.5812   1.6386   2.3203  -2.8335   4.6240   3.1437   2.6825   14.713   6.7747   17.840   6.1687 -3.127016 9.162434 
1 1 1   11   10    7 o   60.386   2.6408   35.753   2.5813   39.919   5.8091   34.728   2.8814   62.120   4.6757   58.652   2.4564 3.467556 5.281696 
1 1 1   11   11    0 o   75.791   2.0583   58.410   3.0875   53.832   4.5990   62.167   4.1658   73.011   3.1496   78.572   2.6509 -5.560745 4.116687 
1 1 1   11   11    1 o   79.489   1.9822   63.969   3.1342   61.151   4.6180   66.377   4.2677   77.819   2.9671   81.160   2.6292 -3.341537 3.964413 
1 1 1   11   11    2 o   59.354   2.1181   35.478   2.5063   34.218   3.3878   37.001   3.7251   58.211   2.9099   60.497   3.0787 -2.285496 4.236260 
1 1 1   11   11    3 o   36.174   2.7538   13.157   1.9785   14.863   3.0213   11.876   2.6180   38.191   3.9555   34.157   3.8323 4.033916 5.507528 
1 1 1   11   11    4 o  104.584   1.7191  109.663   3.5890  102.272   4.9047  118.182   5.2656  100.805   2.4328  108.363   2.4296 -7.558434 3.438233 
1 1 1   11   11    5 o   33.256   4.3516   12.999   2.3556   9.4911   4.7290   14.157   2.7166   29.189   7.9058   37.323   3.6393 -8.133806 8.703198 
1 1 1   11   11    6 o   55.290   2.7630   33.726   2.5695   26.803   4.9982   36.213   2.9957   50.724   4.9269   59.856   2.5024 -9.131531 5.525969 
1 1 1   11   11    7 o   45.202   3.3312   21.347   2.7091   20.676   5.0341   21.621   3.2142   44.350   5.6754   46.055   3.4895 -1.705402 6.662367 
1 1 1   11   12    0 o   41.623   3.4766   17.648   2.8797   16.187   3.8457   19.513   4.3449   39.697   4.8439   43.550   4.9883 -3.853676 6.953161 
1 1 1   11   12    1 o   16.516   4.3014   0.8123   2.2989   4.9080   3.1629  -3.7751   3.3473   21.542   6.6656   11.490   5.4386 10.05124 8.602773 
1 1 1   11   12    2 o   67.243   1.9645   45.278   2.6298   39.918   3.5564   51.744   3.9063   62.876   2.8281   71.610   2.7275 -8.733952 3.929046 
1 1 1   11   12    3 o   21.877   4.4895   4.7814   2.1940   2.5158   2.9554   7.5633   3.2749   17.306   6.4202   26.448   6.2771 -9.141653 8.978926 
1 1 1   11   12    4 o   45.612   2.7039   21.162   2.4545   20.602   3.2937   21.862   3.6810   44.973   3.6619   46.251   3.9794 -1.278118 5.407829 
1 1 1   11   12    5 o   64.698   2.6826   42.789   2.7813   42.699   6.1711   42.812   3.1156   64.244   4.8029   65.152   2.3910 -0.9087372 5.365174 
1 1 1   11   12    6 o   25.623   5.0335   7.8563   2.5427   4.8681   5.3163   8.7426   2.8954   22.729   8.5741   28.516   5.2753 -5.787083 10.06699 
1 1 1   11   12    7 o   13.949   4.3760  -0.4712   2.3923  -0.3709   3.7891  -0.5376   3.0850   14.714   6.5106   13.183   5.8488 1.530417 8.751950 
1 1 1   11   13    0 f   21.924   5.1346   4.9984   2.6783   6.1353   3.4632   3.3066   4.2247   23.800   6.8846   20.048   7.6196 3.752398 10.26917 
1 1 1   11   13    1 o   53.769   2.4760   27.965   2.5902   23.648   3.2364   35.659   4.3202   48.300   3.3503   59.238   3.6465 -10.93759 4.951913 
1 1 1   11   13    2 f   28.609   4.1757   8.7093   2.3578   5.9294   3.2741   11.704   3.3981   23.463   6.6642   33.755   5.0334 -10.29259 8.351483 
1 1 1   11   13    3 o   40.861   2.7960   16.920   2.2675   14.216   3.0836   20.103   3.3459   37.293   4.1343   44.429   3.7654 -7.136543 5.592025 
1 1 1   11   13    4 o   26.517   4.9142   7.2748   2.3931   8.6484   4.7295   6.8021   2.7745   27.912   8.0361   25.121   5.6583 2.791395 9.828304 
1 1 1   11   13    5 o   17.463   4.8070   2.4355   2.2564   1.1069   4.5126   2.8784   2.6055   17.689   7.4570   17.238   6.0680 0.4510899 9.613916 
1 1 1   11   13    6 o   69.437   2.7437   55.588   3.0493   38.462   6.0882   61.323   3.5231   60.867   5.0012   78.006   2.2582 -17.13893 5.487411 
1 1 1   11   14    0 o   45.195   3.0219   19.884   2.6668   16.297   3.3646   25.944   4.3737   39.978   4.2081   50.411   4.3381 -10.43296 6.043747 
1 1 1   11   14    1 o   84.840   1.8717   70.762   3.1282   62.924   4.0212   82.777   4.9785   79.056   2.5432   90.623   2.7468 -11.56674 3.743426 
1 1 1   11   14    2 o   18.164   4.6744   2.8893   2.2138   2.1382   3.0079   3.7770   3.2702   16.712   6.4066   19.615   6.8083 -2.903101 9.348714 
1 1 1   11   14    3 o   78.642   2.2659   65.466   3.0981   56.740   5.9119   68.770   3.6376   74.604   3.9622   82.680   2.1998 -8.076225 4.531896 
1 1 1   11   14    4 o   22.969   5.0579   5.5358   2.3695   6.2336   4.5889   5.2820   2.7669   23.987   8.0760   21.951   6.0916 2.035662 10.11581 
1 1 1   11   14    5 o   26.722   4.2257   9.7023   2.0815   3.0621   4.3839   11.635   2.3651   19.672   7.6918   33.771   3.5016 -14.09894 8.451373 
1 1 1   11   14    6 o   20.834   5.2465   4.7709   2.7182  -0.2564   6.3287   5.9081   3.0099   18.784   8.3501   22.884   6.3545 -4.099955 10.49308 
1 1 1   11   15    0 o   61.369   2.2540   36.477   2.6925   31.314   3.3666   45.640   4.4850   55.644   3.0251   67.094   3.3423 -11.44989 4.508061 
1 1 1   11   15    1 o   18.540   4.9297   2.7947   2.3847   2.3747   2.9481   3.5897   4.0561   16.961   6.3883   20.118   7.5098 -3.156754 9.859411 
1 1 1   11   15    2 o   40.727   3.0471   15.994   2.4099   12.560   3.0183   22.034   4.0025   35.042   4.3068   46.413   4.3119 -11.37096 6.094287 
1 1 1   11   15    3 o   20.784   5.0514   3.7726   2.3262   6.4287   4.4868   2.7962   2.7204   24.291   7.9856   17.276   6.1883 7.014521 10.10274 
1 1 1   11   15    4 o   15.649   4.7510   0.6642   2.4473  -3.0159   5.3644   1.6314   2.7501   15.882   7.3065   15.415   6.0748 0.4674387 9.501996 
1 1 1   11   15    5 f   28.893   4.8610   9.1883   2.4913   8.7677   5.1489   9.3169   2.8467   27.786   8.4858   30.000   4.7444 -2.214127 9.722009 
1 1 1   11   16    0 o   68.483   2.1380   44.796   2.8373   37.138   3.5205   58.989   4.7928   60.626   2.9035   76.341   3.1391 -15.71510 4.275984 
1 1 1   11   16    1 o   61.888   1.9912   38.754   2.4466   32.963   3.4139   44.870   3.5081   57.086   2.9901   66.689   2.6302 -9.602558 3.982339 
1 1 1   11   16    2 o   48.015   3.1035   25.948   2.5158   19.466   4.7710   28.444   2.9608   43.039   5.5427   52.992   2.7937 -9.952927 6.206978 
1 1 1   11   16    3 o   52.690   2.7171   28.242   2.5253   28.917   4.9201   28.000   2.9425   52.812   4.6582   52.568   2.7988 0.2444000 5.434286 
1 1 1   11   16    4 o   38.308   3.6803   16.586   2.3176   13.157   4.4148   17.890   2.7229   34.655   6.6068   41.960   3.2446 -7.304913 7.360544 
1 1 1   11   16    5 o   47.540   4.5570   27.475   2.9214   23.061   7.0625   28.386   3.2088   42.628   8.5854   52.452   3.0588 -9.824623 9.113980 
1 1 1   11   17    0 f   22.360   4.7911   5.2805   2.2825   4.4992   2.9075   6.5356   3.6849   20.468   6.4024   24.252   7.1294 -3.784019 9.582250 
1 1 1   11   17    1 o   26.074   5.3707   7.7209   2.9658   7.1643   4.5073   8.1459   3.9387   25.271   7.9838   26.877   7.1860 -1.606524 10.74146 
1 1 1   11   17    2 o   67.558   2.2847   45.898   2.9146   48.103   5.0824   44.818   3.5578   68.569   3.7060   66.547   2.6731 2.021721 4.569501 
1 1 1   11   17    3 o   43.608   3.2127   20.391   2.5177   17.731   4.5466   21.567   3.0237   41.155   5.5238   46.061   3.2823 -4.906059 6.425404 
1 1 1   11   17    4 f   32.064   4.5251   11.360   2.3182   11.651   5.1336   11.285   2.5981   31.146   8.1481   32.981   3.9388 -1.834997 9.050137 
1 1 1   11   18    0 o   39.553   2.6255   15.183   2.0072   13.004   2.4795   19.328   3.4192   35.702   3.4724   43.403   3.9388 -7.701382 5.250925 
1 1 1   11   18    1 o   79.141   2.1722   63.864   3.1832   62.837   5.6726   64.336   3.8457   78.445   3.6157   79.836   2.4085 -1.390862 4.344406 
1 1 1   11   18    2 o   18.059   5.1787   0.4665   2.7248   5.1971   5.2349  -1.2913   3.1911   23.154   8.5537   12.964   5.8402 10.19031 10.35733 
1 1 1   11   18    3 o   30.010   3.9535   9.6695   2.0223   10.213   4.0301   9.4865   2.3379   29.768   6.8984   30.252   3.8641 -0.4838734 7.906960 
1 1 1   11   19    0 o   17.848   5.1450   2.1115   2.5152  -0.8478   6.0378   2.7328   2.7666   18.459   8.1866   17.236   6.2340 1.222168 10.28999 
1 1 1   11   19    1 o   52.182   2.9995   22.117   2.7745   46.607   5.6429   14.310   3.1862   67.170   4.2005   37.195   4.2831 29.97446 5.999082 
1 1 1   11   19    2 o   35.444   3.9101   16.722   2.0110   9.7083   4.1682   18.851   2.2959   28.021   7.3474   42.866   2.6780 -14.84462 7.820171 
1 1 1   12    0    0 o   13.808   6.4575  -0.3700   4.3441  -0.1971   6.9310  -0.4819   5.5751   14.643   9.6470   12.974   8.5866 0.000000 0.000000 
1 1 1   12    0    1 o   48.327   5.6283   27.469   4.4519   20.503   7.1322   31.915   5.6982   41.311   9.9652   55.344   5.2350 0.000000 0.000000 
1 1 1   12    0    2 o   12.287   5.7987  -2.4778   4.1177 -10.4269   6.8700   1.9792   5.1442   10.031   7.2625   14.542   9.0419 0.000000 0.000000 
1 1 1   12    0    3 o   11.448   5.6515  -5.3191   4.0539  -0.1498   6.6794  -8.3338   5.1008   14.392   9.4775   8.5033   6.1593 0.000000 0.000000 
1 1 1   12    0    4 o   12.858   6.0135  -0.9387   3.8120  -2.7768   4.9578   1.7192   5.9619   10.663   7.3619   15.054   9.5106 0.000000 0.000000 
1 1 1   12    0    5 o  136.176   2.7785  186.804   7.5240  177.495   10.115  198.335   11.258  132.432   3.8259  139.920   4.0303 0.000000 0.000000 
1 1 1   12    0    6 o   14.925   6.7229   1.5755   3.9895   1.0460   4.8187   2.7292   7.1132   13.177   8.4315   16.672   10.474 0.000000 0.000000 
1 1 1   12    0    7 o   70.350   2.9544   50.714   4.1130   48.806   5.5585   53.022   6.1145   68.932   4.0612   71.768   4.2918 0.000000 0.000000 
1 1 1   12    1    0 o   61.701   2.3898   38.164   2.8594   37.031   3.6016   40.096   4.7030   60.561   2.9736   62.842   3.7419 -2.281517 4.779528 
1 1 1   12    1    1 o   84.259   2.0057   70.760   3.3301   66.744   4.3037   76.754   5.2571   81.367   2.6446   87.151   3.0161 -5.783142 4.011335 
1 1 1   12    1    2 o   69.177   2.3693   48.574   3.2679   44.161   4.6164   53.006   4.6266   65.981   3.4983   72.373   3.1964 -6.391647 4.738636 
1 1 1   12    1    3 o   21.806   5.0513   4.5543   2.6749   7.2475   3.8995   2.1609   3.6760   25.763   7.2586   17.849   7.0268 7.914318 10.10262 
1 1 1   12    1    4 o   72.261   2.1219   52.079   3.0327   57.759   4.7313   48.118   3.9511   75.520   3.1324   69.001   2.8631 6.518967 4.243726 
1 1 1   12    1    5 o   32.369   4.3959   11.449   2.7515   7.8324   3.9020   15.025   3.8805   26.624   7.1680   38.114   5.0906 -11.49018 8.791707 
1 1 1   12    1    6 o   22.471   5.0699   5.4840   2.5666   5.2173   3.5969   5.7606   3.6635   22.014   7.1500   22.928   7.1897 -0.9132633 10.13977 
1 1 1   12    1    7 o   19.127   4.8133   3.5582   2.3670   4.9407   3.3798   2.2273   3.3161   21.246   6.9308   17.009   6.6809 4.236988 9.626571 
1 1 1   12    2    0 o   16.752   4.8377   1.2592   2.4468   1.9715   4.2139   0.8968   3.0054   18.454   7.4310   15.050   6.1964 3.403737 9.675489 
1 1 1   12    2    1 o  100.106   2.0336  101.154   4.0674   95.024   5.6994  107.517   5.8064   96.995   2.9380  103.217   2.8127 -6.221893 4.067297 
1 1 1   12    2    2 o   26.880   4.4464   8.1811   2.2637   6.1684   4.1187   9.0523   2.7097   24.037   7.6357   29.723   4.5583 -5.685904 8.892821 
1 1 1   12    2    3 f   15.259   4.5287   0.5988   2.3327  -1.5621   4.0475   1.6735   2.8545   14.692   6.6001   15.826   6.2028 -1.134429 9.057381 
1 1 1   12    2    4 o   55.018   2.5868   29.870   2.7853   35.427   4.5457   26.530   3.5245   58.935   3.8566   51.100   3.4486 7.834595 5.173558 
1 1 1   12    2    5 o   29.225   4.9157   9.4860   2.8253   8.9298   4.2248   9.9360   3.8000   28.314   7.3846   30.135   6.4905 -1.820402 9.831487 
1 1 1   12    2    6 o   26.003   4.9365   7.5532   2.6344   8.5513   3.7631   6.5938   3.6893   27.661   6.8332   24.346   7.1262 3.314997 9.873020 
1 1 1   12    2    7 o   30.289   4.3564   10.305   2.5829   8.0969   3.7299   12.339   3.5802   26.521   6.9487   34.056   5.2562 -7.535488 8.712770 
1 1 1   12    3    0 o   35.627   4.3060   13.404   3.0031   13.323   4.1480   13.494   4.3536   35.818   5.7904   35.437   6.3748 0.3802681 8.612026 
1 1 1   12    3    1 o   50.578   3.0554   26.184   3.0844   27.627   4.3186   24.682   4.4067   52.044   4.1490   49.111   4.4865 2.933132 6.110834 
1 1 1   12    3    2 o   42.312   2.7658   18.030   2.2709   17.421   2.8614   19.067   3.7328   41.442   3.4523   43.182   4.3221 -1.740562 5.531637 
1 1 1   12    3    3 o   24.409   4.5535   6.0597   2.4692   2.4240   3.3574   10.343   3.6443   17.748   6.7787   31.070   6.0816 -13.32189 9.107015 
1 1 1   12    3    4 o   29.993   4.3579   9.3829   2.6703   16.483   4.0545   3.9443   3.5486   39.891   5.0820   20.095   7.0808 19.79535 8.715731 
1 1 1   12    3    5 o   65.263   2.3576   43.076   3.0527   44.968   4.6597   41.653   4.0406   66.457   3.5058   64.070   3.1532 2.387123 4.715261 
1 1 1   12    3    6 o   14.888   4.6870  -0.9430   2.8083  -1.3324   4.1938  -0.6265   3.7813   14.979   6.7240   14.798   6.5315 0.1815434 9.374037 
1 1 1   12    3    7 o   17.229   4.9301   2.0957   2.6589   1.2342   3.8252   2.9009   3.6984   16.326   6.8733   18.131   7.0698 -1.804680 9.860244 
1 1 1   12    4    0 o   18.647   4.8664   3.0924   2.3502   3.7652   2.8173   1.5529   4.2616   19.251   6.3279   18.042   7.3950 1.209850 9.732845 
1 1 1   12    4    1 o   34.579   4.4017   12.770   2.9590   14.384   4.1427   11.089   4.2280   37.264   5.5586   31.893   6.8265 5.371849 8.803307 
1 1 1   12    4    2 o   43.481   3.2443   19.198   2.8063   22.073   4.2013   16.881   3.7709   46.406   4.5266   40.557   4.6489 5.849644 6.488669 
1 1 1   12    4    3 o   98.982   1.9479   98.495   3.8498  103.192   5.6480   94.419   5.2613  101.170   2.7913   96.794   2.7178 4.375595 3.895872 
1 1 1   12    4    4 o   42.162   3.3108   18.081   2.7741   20.496   4.2178   16.240   3.6827   44.600   4.7285   39.724   4.6353 4.876217 6.621570 
1 1 1   12    4    5 o   48.200   2.8141   23.512   2.6695   25.579   4.2332   22.147   3.4395   49.852   4.2458   46.549   3.6946 3.303490 5.628195 
1 1 1   12    4    6 o   87.519   2.0552   77.622   3.5968   75.723   5.0434   79.588   5.1309   86.425   2.9178   88.613   2.8951 -2.187416 4.110365 
1 1 1   12    4    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    0 o   41.810   3.6106   18.034   3.0142   18.667   4.1976   17.361   4.3311   42.610   4.9256   41.009   5.2806 1.601151 7.221206 
1 1 1   12    5    1 o   30.435   4.8834   10.159   2.9150   8.5930   4.1137   11.737   4.1311   27.929   7.2881   32.942   6.5017 -5.012785 9.766733 
1 1 1   12    5    2 o   47.119   2.8145   23.052   2.5957   27.263   3.5799   18.383   3.7691   51.852   3.4520   42.386   4.4462 9.466446 5.628958 
1 1 1   12    5    3 o   41.645   3.3965   17.499   2.7992   21.489   4.2460   14.432   3.7228   45.811   4.6342   37.478   4.9667 8.333900 6.792942 
1 1 1   12    5    4 o   70.499   2.1983   50.012   3.0833   53.106   4.6519   47.588   4.1177   72.403   3.2125   68.595   3.0015 3.808296 4.396510 
1 1 1   12    5    5 o   38.821   3.4918   16.214   2.6076   13.108   4.0113   18.488   3.4315   35.236   5.6919   42.405   4.0461 -7.168667 6.983508 
1 1 1   12    5    6 o   26.243   5.1010   7.6598   2.7848   6.3527   3.8819   9.0457   3.9972   24.026   7.3744   28.461   7.0498 -4.435230 10.20205 
1 1 1   12    6    0 o   24.111   4.9062   5.7384   2.4618   8.8100   4.1262   4.0408   3.0675   28.285   7.2583   19.937   6.6029 8.348024 9.812327 
1 1 1   12    6    1 o   64.858   2.1684   41.848   2.7305   45.414   4.5076   39.781   3.4317   66.929   3.3674   62.787   2.7328 4.142670 4.336827 
1 1 1   12    6    2 o   27.327   4.4925   8.5399   2.2970   6.1420   4.2847   9.5070   2.7211   24.146   7.8000   30.507   4.4598 -6.361170 8.984990 
1 1 1   12    6    3 f   66.358   2.2869   44.576   3.0153   45.088   4.5407   44.172   4.0329   66.650   3.4064   66.066   3.0522 0.5841675 4.573739 
1 1 1   12    6    4 o   20.442   5.0208   4.1119   2.5169   3.8327   3.6572   4.3631   3.4692   20.114   7.1782   20.770   7.0219 -0.6560059 10.04158 
1 1 1   12    6    5 o   19.533   4.8280   3.2903   2.3412   1.6622   2.9759   5.9346   3.7926   15.842   6.2951   23.224   7.3218 -7.382089 9.655962 
1 1 1   12    6    6 o   24.505   4.8677   6.7813   2.5680   4.5541   3.9212   8.4539   3.3981   21.256   7.4478   27.753   6.2695 -6.496468 9.735348 
1 1 1   12    7    0 o   47.506   3.3440   23.090   3.1663   25.949   4.6262   20.570   4.3428   50.296   4.5989   44.717   4.8559 5.579670 6.688048 
1 1 1   12    7    1 o   17.697   5.1075   1.5102   2.8545   2.1116   4.1812   0.9852   3.9066   18.556   7.4310   16.837   7.0089 1.718632 10.21494 
1 1 1   12    7    2 o   30.831   3.9863   10.209   2.3189   10.921   2.9726   9.1023   3.7062   32.687   4.5470   28.975   6.5488 3.711548 7.972611 
1 1 1   12    7    3 o   66.772   2.1933   44.361   2.8669   49.066   4.6388   41.454   3.6468   69.516   3.3365   64.028   2.8478 5.487663 4.386607 
1 1 1   12    7    4 o   23.535   4.6255   6.3930   2.4039   8.3929   3.0284   2.9866   3.9524   27.903   5.6241   19.167   7.3450 8.735989 9.250915 
1 1 1   12    7    5 o   32.127   3.3218   10.583   2.0178   14.810   3.0955   7.4595   2.6608   37.955   4.0779   26.298   5.2447 11.65702 6.643508 
1 1 1   12    7    6 o   32.219   4.3843   11.303   2.7555   9.0591   3.8632   13.626   3.9314   28.439   6.8611   36.000   5.4603 -7.560787 8.768664 
1 1 1   12    8    0 o   19.973   5.2359   3.4181   2.8208   2.2300   4.0932   4.4926   3.8927   18.573   7.3822   21.373   7.4272 -2.799639 10.47181 
1 1 1   12    8    1 o   45.482   3.1847   21.081   2.8861   23.725   4.1820   18.677   3.9880   48.234   4.3350   42.730   4.6665 5.504002 6.369350 
1 1 1   12    8    2 o   34.247   4.2509   12.789   2.7632   10.648   4.2167   14.401   3.6581   31.120   6.9520   37.375   4.8938 -6.254894 8.501760 
1 1 1   12    8    3 o  101.916   1.8939  104.716   3.8577  110.378   5.5290   99.346   5.3851  104.610   2.6427   99.222   2.7137 5.388710 3.787836 
1 1 1   12    8    4 o   60.104   2.1890   36.778   2.6183   37.440   3.5502   35.989   3.8771   60.750   2.9219   59.458   3.2603 1.292515 4.378066 
1 1 1   12    8    5 o   55.109   2.3235   30.993   2.5530   32.516   3.5354   29.333   3.6905   56.574   3.1246   53.645   3.4397 2.929325 4.647009 
1 1 1   12    8    6 o   70.663   2.0401   50.550   2.8636   54.538   4.3654   47.537   3.7940   73.036   2.9885   68.290   2.7779 4.746590 4.080161 
1 1 1   12    9    0 o   39.592   3.8233   16.422   2.8650   21.486   4.1666   11.881   3.9459   45.854   4.5433   33.329   6.1506 12.52457 7.646677 
1 1 1   12    9    1 f   55.069   2.6734   30.898   2.9383   30.156   4.2630   31.569   4.0556   54.403   3.9180   55.735   3.6383 -1.331852 5.346745 
1 1 1   12    9    2 o   18.792   4.6603   3.3304   2.0638   3.2009   2.4995   3.6078   3.6585   17.850   5.9603   19.735   7.1657 -1.884811 9.320563 
1 1 1   12    9    3 o   51.222   2.4426   26.433   2.4896   24.456   3.3222   28.965   3.7599   49.073   3.3850   53.371   3.5224 -4.298275 4.885190 
1 1 1   12    9    4 o   43.112   2.8264   19.383   2.3966   21.551   3.2427   16.774   3.5578   45.935   3.5297   40.288   4.4155 5.646690 5.652876 
1 1 1   12    9    5 o   25.567   4.1023   6.8032   2.2307   2.9807   3.0158   11.421   3.3148   17.965   6.5076   33.169   4.9968 -15.20371 8.204680 
1 1 1   12   10    0 o   54.077   2.4670   29.639   2.5662   29.998   4.2655   29.435   3.2126   54.216   3.9338   53.937   2.9780 0.2789803 4.933919 
1 1 1   12   10    1 o   78.457   2.0122   62.741   3.1107   58.928   4.7431   65.620   4.1206   76.265   3.1096   80.650   2.5546 -4.384125 4.024385 
1 1 1   12   10    2 o   53.509   2.3336   29.163   2.4448   28.281   3.8403   29.763   3.1702   52.748   3.6402   54.269   2.9208 -1.521027 4.667172 
1 1 1   12   10    3 o   37.056   3.1419   14.061   2.3177   12.577   3.1136   15.904   3.4706   34.879   4.4636   39.233   4.4231 -4.354534 6.283877 
1 1 1   12   10    4 o   23.017   4.5634   5.9184   2.2291   7.0786   2.9904   4.4675   3.3440   25.387   5.9810   20.647   6.8941 4.740835 9.126897 
1 1 1   12   10    5 o   63.526   2.0356   40.782   2.5809   38.393   3.5170   43.570   3.7994   61.524   2.8582   65.528   2.8991 -4.004066 4.071134 
1 1 1   12   11    0 o   32.002   4.6163   11.141   2.8535   10.050   4.0026   12.269   4.0691   30.283   6.7788   33.720   6.2680 -3.436956 9.232580 
1 1 1   12   11    1 o   39.244   3.6420   16.082   2.8243   14.126   4.1398   17.785   3.8630   36.869   5.6141   41.619   4.6409 -4.749344 7.284001 
1 1 1   12   11    2 f   13.436   3.8577   0.3166   1.6145  -0.7703   2.0080   2.3042   2.7153   10.431   4.6682   16.441   6.1430 -6.009790 7.715474 
1 1 1   12   11    3 o   47.855   2.5287   23.277   2.4094   22.190   3.2296   24.642   3.6181   46.633   3.4628   49.077   3.6861 -2.444328 5.057490 
1 1 1   12   11    4 o   21.455   4.7488   4.9122   2.2665   4.3520   3.1230   5.5356   3.2946   20.372   6.6624   22.538   6.7690 -2.165857 9.497701 
1 1 1   12   11    5 o   14.204   4.6815  -1.6870   2.6593  -1.6878   5.7969  -1.6868   2.9928   16.595   7.6179   11.813   5.4437 4.781974 9.363072 
1 1 1   12   12    0 o   14.018   4.5004  -2.3767   2.7723  -4.1250   3.7394  -0.2430   4.1309   12.127   5.7440   15.909   6.9296 -3.781872 9.000719 
1 1 1   12   12    1 o   27.488   4.4660   8.0411   2.4230   5.6056   3.1830   11.397   3.7363   22.599   6.6207   32.377   5.9954 -9.778301 8.931909 
1 1 1   12   12    2 o   72.029   1.8840   52.993   2.6760   42.969   3.7872   62.989   3.7818   65.080   2.9097   78.978   2.3942 -13.89828 3.768042 
1 1 1   12   12    3 o   73.112   1.9487   53.607   2.8346   47.070   3.8176   61.639   4.2319   68.176   2.7998   78.047   2.7111 -9.870773 3.897318 
1 1 1   12   12    4 o   35.195   3.2961   12.956   2.2931   13.556   3.0680   12.196   3.4518   36.241   4.2327   34.149   5.0540 2.092091 6.592279 
1 1 1   12   13    0 o   63.215   2.3437   40.115   2.9361   36.404   3.8481   45.284   4.5423   59.803   3.2173   66.627   3.4088 -6.824421 4.687312 
1 1 1   12   13    1 o   24.382   4.4846   5.9297   2.2955   3.1890   2.9271   10.308   3.6996   18.138   6.4269   30.625   6.2564 -12.48673 8.969276 
1 1 1   12   13    2 o   24.275   4.9853   5.8643   2.4575   4.3929   2.9751   9.0247   4.3602   20.318   6.4933   28.233   7.5663 -7.915180 9.970517 
1 1 1   12   13    3 o   23.302   4.5499   5.4611   2.2773   3.0613   2.9479   9.0129   3.5863   18.002   6.4425   28.602   6.4265 -10.59999 9.099728 
1 1 1   12   13    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   14    0 o   47.406   2.7811   21.591   2.5410   17.798   3.1243   29.002   4.3673   41.702   3.7460   53.110   4.1116 -11.40776 5.562139 
1 1 1   12   14    1 o   20.390   4.8038   4.4004   2.3232   5.2386   2.9070   2.9186   3.8651   21.902   6.2985   18.879   7.2551 3.022991 9.607653 
1 1 1   12   14    2 o   16.697   4.6325   1.9964   2.2329   2.2268   2.8649   1.6398   3.5641   16.550   6.2792   16.844   6.8127 -0.2932091 9.265070 
1 1 1   12   14    3 o   15.626   4.3450   1.4914   2.1749   3.5423   2.8831  -1.2168   3.3131   18.274   6.3879   12.979   5.8917 5.294473 8.690084 
1 1 1   12   15    0 o   76.159   1.9105   57.892   2.8847   48.419   3.8620   69.849   4.3387   69.174   2.7915   83.145   2.6091 -13.97072 3.821006 
1 1 1   12   15    1 o   15.200   4.2830   1.4434   1.9548   1.7981   2.8727   1.1376   2.6676   15.862   6.2215   14.537   5.8882 1.324977 8.566066 
1 1 1   12   15    2 o   12.799   4.0020  -0.5642   2.0814   0.7840   2.6754  -2.6314   3.3129   13.761   5.7687   11.838   5.5485 1.923400 8.003920 
1 1 1   12   16    0 o   18.794   4.6813   2.4998   2.2780   0.2059   2.8111   6.8875   3.8878   13.394   5.7733   24.193   7.3707 -10.79947 9.362588 
1 1 1   13    0    0 o   22.557   6.6737   6.3026   2.6495   5.1144   3.0226   10.243   5.5046   18.673   7.9830   26.442   10.697 0.000000 0.000000 
1 1 1   13    0    1 o   27.994   6.4683   12.176   4.1213   3.6277   6.8477   17.030   5.1605   17.271   10.582   38.717   7.4410 0.000000 0.000000 
1 1 1   13    0    2 o   23.054   7.8655   8.5185   4.1125   8.5406   6.8412   8.5060   5.1461   22.665   11.772   23.443   10.435 0.000000 0.000000 
1 1 1   13    0    3 o   18.449   7.0142   5.3893   3.5032   4.4299   6.0883   5.8642   4.2833   17.621   10.371   19.277   9.4472 0.000000 0.000000 
1 1 1   13    0    4 o   21.261   7.7909   7.4467   4.2371   7.2084   5.9992   7.6840   5.9851   20.924   10.980   21.598   11.056 0.000000 0.000000 
1 1 1   13    1    0 o   27.993   5.1367   8.7494   2.9588   10.904   4.1363   6.4912   4.2343   31.521   6.7565   24.464   7.7392 7.057213 10.27349 
1 1 1   13    1    1 o   51.365   3.0368   27.170   3.1188   26.278   4.3715   28.094   4.4509   50.495   4.3286   52.235   4.2605 -1.739178 6.073565 
1 1 1   13    1    2 o   42.489   3.5233   18.862   2.9845   20.431   4.2068   17.272   4.2346   44.354   4.7423   40.625   5.2119 3.729836 7.046518 
1 1 1   13    1    3 o   16.947   4.8861   1.5570   2.6023   1.6777   3.9217   1.4620   3.4784   17.433   7.1111   16.461   6.7030 0.9720631 9.772271 
1 1 1   13    1    4 o   49.188   2.9997   25.508   2.8793   21.906   4.3712   28.268   3.8267   45.849   4.7669   52.526   3.6427 -6.676964 5.999409 
1 1 1   13    2    0 o   43.914   3.4840   19.916   3.0568   19.360   4.2089   20.536   4.4468   43.286   4.8618   44.542   4.9917 -1.256458 6.968060 
1 1 1   13    2    1 o   40.651   3.4481   17.268   2.7770   16.459   4.1602   17.918   3.7295   39.666   5.2440   41.636   4.4787 -1.969341 6.896281 
1 1 1   13    2    2 o   38.112   3.6285   15.164   2.7643   15.583   3.9896   14.777   3.8337   38.607   5.1669   37.617   5.0957 0.9892883 7.256946 
1 1 1   13    2    3 o   21.312   4.8373   3.8700   2.6419   8.4367   3.9675   0.2319   3.5412   27.440   7.1559   15.184   6.5107 12.25581 9.674514 
1 1 1   13    2    4 o   20.830   5.0756   4.4699   2.5070   5.0675   4.0922   4.1109   3.1719   21.862   7.6134   19.799   6.7143 2.062616 10.15112 
1 1 1   13    3    0 o   24.832   5.4367   6.7948   2.9722   6.5454   4.0978   7.0716   4.3175   24.402   7.5944   25.262   7.7818 -0.8602352 10.87341 
1 1 1   13    3    1 o   18.293   4.9173   1.6714   2.8598   5.5953   3.9211  -2.7877   4.1800   22.736   7.4653   13.851   6.4022 8.884142 9.834533 
1 1 1   13    3    2 o   16.636   3.9217   2.7081   1.6208   1.1697   2.4101   3.9783   2.1899   14.081   5.6405   19.192   5.4500 -5.111370 7.843322 
1 1 1   13    3    3 o   33.418   3.5845   11.364   2.2936   8.7204   2.9774   15.223   3.5969   28.469   5.4241   38.366   4.6877 -9.896629 7.169056 
1 1 1   13    3    4 o   23.335   4.8409   5.4490   2.4733   9.5704   4.0574   3.0122   3.1199   28.814   7.0816   17.856   6.6021 10.95791 9.681762 
1 1 1   13    4    0 o   23.874   4.6879   6.6220   2.3868   4.0246   3.9880   8.0716   2.9793   20.500   7.4777   27.248   5.6560 -6.748583 9.375826 
1 1 1   13    4    1 o   45.247   3.1566   21.408   2.8224   18.632   4.1171   23.870   3.8768   42.308   4.8656   48.187   4.0227 -5.879406 6.313170 
1 1 1   13    4    2 o   16.519   4.8515   0.8924   2.6468   2.4758   4.0115  -0.3284   3.5223   18.482   7.3200   14.557   6.3691 3.924678 9.702972 
1 1 1   13    4    3 o   15.914   4.7671   0.2802   2.6413   1.8550   4.0248  -0.9110   3.5004   17.830   7.2282   13.997   6.2174 3.833474 9.534271 
1 1 1   13    4    4 o   48.055   2.7660   23.765   2.5893   25.653   4.2258   22.630   3.2764   49.361   4.2806   46.750   3.5042 2.610649 5.531942 
1 1 1   13    5    0 o   69.125   2.3967   48.771   3.3086   49.588   4.5806   47.880   4.7841   69.773   3.2825   68.478   3.4931 1.294525 4.793400 
1 1 1   13    5    1 o   51.703   2.8254   27.069   2.8560   36.050   4.3042   20.004   3.8174   59.380   3.6243   44.026   4.3354 15.35434 5.650754 
1 1 1   13    5    2 o   29.199   4.4362   9.4128   2.4704   8.5638   4.1020   9.8960   3.0945   27.571   7.3163   30.826   5.0193 -3.254839 8.872470 
1 1 1   13    5    3 o   28.517   4.7220   9.0865   2.6323   8.3403   4.0104   9.6514   3.4891   27.287   7.2309   29.748   6.0747 -2.460217 9.443949 
1 1 1   13    5    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6    0 f   22.107   5.3953   5.0517   2.9381   3.7246   4.1824   6.3447   4.1284   20.247   7.6124   23.966   7.6479 -3.719540 10.79066 
1 1 1   13    6    1 o   19.771   5.0186   3.6377   2.6786   1.0185   4.1247   5.5478   3.5223   17.008   7.1478   22.533   7.0466 -5.525238 10.03718 
1 1 1   13    6    2 o   44.752   3.1938   20.824   2.8197   19.559   4.2740   21.800   3.7522   43.409   4.9229   46.095   4.0700 -2.686710 6.387515 
1 1 1   13    6    3 o   29.990   4.5742   9.7360   2.6555   12.597   4.0804   7.6341   3.4974   33.871   6.2589   26.109   6.6722 7.762033 9.148343 
1 1 1   13    7    0 o   34.682   4.0565   12.850   2.7506   13.720   3.9181   12.004   3.8623   36.158   5.4180   33.206   6.0388 2.952030 8.113002 
1 1 1   13    7    1 o   20.288   5.1201   3.9614   2.6117   4.7908   3.9798   3.3341   3.4613   21.596   7.5093   18.981   6.9623 2.614416 10.24026 
1 1 1   13    7    2 o   27.700   4.9167   8.3759   2.7184   10.266   4.1271   6.9275   3.6129   30.402   6.9380   24.998   6.9686 5.403227 9.833486 
1 1 1   13    7    3 o   28.979   4.5538   9.4433   2.5562   10.839   3.9175   8.4084   3.3732   30.794   6.5563   27.165   6.3217 3.629288 9.107634 
1 1 1   13    8    0 o   15.660   4.7432  -0.0297   2.7058   1.7238   3.9137  -1.6353   3.7450   17.468   7.1110   13.853   6.2789 3.615235 9.486417 
1 1 1   13    8    1 o   21.688   4.6813   5.1232   2.1351   4.4374   3.9107   5.4144   2.5485   21.077   7.4326   22.300   5.6936 -1.223635 9.362682 
1 1 1   13    8    2 o   44.494   3.1575   20.692   2.7688   19.145   4.1888   21.893   3.6897   42.851   4.8876   46.136   3.9988 -3.284863 6.314990 
1 1 1   13    9    0 o   31.306   4.5556   10.743   2.7992   8.6394   4.0344   12.697   3.8871   27.797   7.2007   34.815   5.5826 -7.017811 9.111269 
1 1 1   13    9    1 o   27.758   4.9131   8.6019   2.7260   9.4472   3.9409   7.8264   3.7747   29.084   6.8752   26.432   7.0203 2.651770 9.826173 
1 1 1   13    9    2 o   21.944   4.9630   5.6021   2.5064   4.3807   3.7503   6.5881   3.3695   20.160   7.2614   23.729   6.7673 -3.568951 9.925969 
1 1 1   13   10    0 o   60.959   2.4815   38.041   3.0195   36.872   4.3641   39.114   4.1823   60.011   3.6361   61.907   3.3779 -1.896027 4.962965 
1 1 1   13   10    1 f   14.314   4.4792  -0.6639   2.5957  -2.4188   3.7988   0.8732   3.5551   13.090   6.0706   15.539   6.5880 -2.448400 8.958403 
1 1 1   13   11    0 o   15.313   4.5269   0.5492   2.5094  -2.4020   3.6184   3.2837   3.4830   12.526   5.8535   18.100   6.9070 -5.573744 9.053710 
#END OF REFLECTIONS
