data_r4oa2sf
# 
loop_
_audit.revision_id    
_audit.creation_date  
_audit.update_record   
1_0 2014-02-05 'Initial release'
1_1 2016-08-24 'Obsolted, superseded by 5LPZ'
# 
_cell.entry_id      4oa2 
_cell.length_a      116.8330 
_cell.length_b      116.8330 
_cell.length_c      50.5580 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   120.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.91837 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.477 
_diffrn_reflns.pdbx_d_res_low    19.472 
_diffrn_reflns.limit_h_max       40 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       40 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       20 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            14185 
_diffrn_reflns.pdbx_number_obs   14064 
# 
_entry.id   4oa2 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4oa2 
_symmetry.space_group_name_H-M   'P 62' 
_symmetry.Int_Tables_number      171 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'         
2 'Y,  -X+Y,  Z+2/3'  
3 'X-Y,  X,  Z+1/3'   
4 '-X+Y,  -X,  Z+1/3' 
5 '-X,  -Y,  Z'       
6 '-Y,  X-Y,  Z+2/3'  
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1    0    0    3 o  2131.49   12.348  365.092   4.2297  365.789   5.9888  364.398   5.9745  2133.38   17.469  2129.32   17.460 4.061035 24.69852 
1 1 1    0    0    6 o  1912.57   12.221  293.977   3.7559  296.735   5.3654  291.327   5.2596  1921.30   17.378  1903.72   17.192 17.58020 24.44516 
1 1 1    0    0    9 o  678.121   10.196   36.969   1.1111   38.452   1.6011   35.592   1.5432  691.391   14.410  665.176   14.437 26.21417 20.39824 
1 1 1    0    0   12 o  131.779   14.140   1.4136   0.2948   1.3872   0.4200   1.4393   0.4138  129.542   20.885  132.128   20.125 -2.586136 29.00337 
1 1 1    0    0   15 o  135.406   26.034   1.5652   0.5459   0.2206   1.1987   1.9171   0.6132  100.806   42.718  150.109   26.383 -49.30299 50.20864 
1 1 1    0    0   18 o   43.637   19.901  -0.0780   0.3090  -0.4650   0.4334   0.3223   0.4408   42.653   20.640   63.038   26.254 -20.38527 33.39579 
1 1 1    0    1    3 o  743.996   3.4004   44.478   0.4066   44.882   0.5768   44.079   0.5731  747.345   4.8025  740.631   4.8156 6.713684 6.801078 
1 1 1    0    1    4 o  543.601   3.5053   23.745   0.3062   23.740   0.4423   23.750   0.4243  543.523   5.0641  543.638   4.8571 -0.1151123 7.016846 
1 1 1    0    1    5 o  677.047   3.5972   36.834   0.3914   37.730   0.5583   35.969   0.5488  685.199   5.0706  669.022   5.1045 16.17657 7.194919 
1 1 1    0    1    6 o  461.110   3.6223   17.086   0.2684   17.175   0.3788   16.997   0.3803  462.275   5.0997  459.878   5.1466 2.396515 7.245260 
1 1 1    0    1    7 o  379.739   5.3808   11.593   0.3284   11.695   0.4072   11.404   0.5551  381.343   6.6452  376.426   9.1774 4.916382 11.33061 
1 1 1    0    1    8 o  287.118   5.5343   6.6306   0.2553   6.8771   0.4496   6.5133   0.3103  292.102   9.5775  284.491   6.7864 7.611023 11.73809 
1 1 1    0    1    9 o  267.883   4.2150   5.7693   0.1814   5.8518   0.2573   5.6877   0.2559  269.714   5.9358  265.901   5.9897 3.812622 8.432710 
1 1 1    0    1   10 o  696.589   4.3298   39.012   0.4847   39.435   0.6873   38.594   0.6836  700.143   6.1090  692.636   6.1414 7.506836 8.662348 
1 1 1    0    1   11 o  370.502   4.5198   11.038   0.2691   10.792   0.3800   11.285   0.3811  366.207   6.4573  374.500   6.3333 -8.292450 9.044726 
1 1 1    0    1   12 o   92.411   7.0132   0.6918   0.1034   0.6488   0.1488   0.7319   0.1437   88.992   10.613   94.749   9.5704 -5.756645 14.29114 
1 1 1    0    1   13 o  348.537   5.2723   9.7811   0.2953   9.6018   0.4242   9.9497   0.4113  344.927   7.6534  351.193   7.2880 -6.265594 10.56830 
1 1 1    0    1   14 o  163.022   6.7638   2.1485   0.1772   2.3801   0.2641   1.9589   0.2389  170.781   9.6637  154.890   9.6476 15.89172 13.65519 
1 1 1    0    1   15 o   71.959   14.868   0.4550   0.1662  -0.0675   0.4851   0.5245   0.1769   56.110   25.328   77.432   14.759 -21.32245 29.31460 
1 1 1    0    1   16 o   87.165   10.151   0.6522   0.1395   0.5909   0.2092   0.7014   0.1873   78.589   17.053   88.294   13.637 -9.704857 21.83514 
1 1 1    0    1   17 o   26.595   12.156  -0.0299   0.1161  -0.3050   0.1790   0.1698   0.1526   24.441   12.112   41.174   16.028 -16.73254 20.08966 
1 1 1    0    1   18 o   30.937   13.554   0.1015   0.1288   0.2848   0.1906  -0.0524   0.1746   39.550   16.905   26.802   13.001 12.74768 21.32616 
1 1 1    0    1   19 o   26.934   12.643   0.1288   0.1389   0.2917   0.2091   0.0000   0.1858   29.885   14.431   23.898   11.924 5.986401 18.71948 
1 1 1    0    1   20 o   25.715   12.347   0.3043   0.1480   0.5662   0.2265   0.1092   0.1955   25.536   12.804   20.638   10.516 4.897789 16.56873 
1 1 1    0    2    3 o  1553.06   4.6350  193.822   1.1568  195.478   1.6458  192.205   1.6262  1559.59   6.5667  1546.48   6.5437 13.10913 9.270462 
1 1 1    0    2    4 o  138.030   4.1563   1.5310   0.0922   1.5771   0.1392   1.4950   0.1230  140.086   6.1852  136.392   5.6128 3.694061 8.352281 
1 1 1    0    2    5 o  827.228   3.6962   54.988   0.4913   54.890   0.6935   55.087   0.6962  826.455   5.2220  827.935   5.2328 -1.479736 7.392690 
1 1 1    0    2    6 o  346.432   3.6132   9.6443   0.2012   9.5189   0.2827   9.7728   0.2862  344.151   5.1125  348.711   5.1079 -4.560059 7.226920 
1 1 1    0    2    7 o  339.325   5.3696   9.2571   0.2928   9.2320   0.3625   9.3043   0.4967  338.810   6.6572  339.998   9.0915 -1.188934 11.26824 
1 1 1    0    2    8 o  324.393   4.3538   8.4607   0.2270   8.1490   0.3277   8.7480   0.3146  318.242   6.4078  329.764   5.9374 -11.52182 8.735690 
1 1 1    0    2    9 o  379.489   4.1197   11.578   0.2512   11.636   0.3543   11.518   0.3563  380.347   5.7968  378.408   5.8591 1.939545 8.242115 
1 1 1    0    2   10 o  962.883   4.4835   74.543   0.6937   74.814   0.9814   74.272   0.9808  964.329   6.3329  960.821   6.3524 3.507446 8.969828 
1 1 1    0    2   11 o  307.235   4.5794   7.5903   0.2261   7.6014   0.3209   7.5793   0.3186  307.341   6.4978  306.897   6.4598 0.4440613 9.162472 
1 1 1    0    2   12 o  169.830   5.4352   2.3208   0.1483   2.2619   0.2103   2.3792   0.2093  167.529   7.8104  171.835   7.5792 -4.305695 10.88331 
1 1 1    0    2   13 o  274.836   5.2580   6.0819   0.2322   5.9756   0.3327   6.1831   0.3243  272.110   7.6077  276.844   7.2900 -4.733643 10.53670 
1 1 1    0    2   14 f  223.107   7.2448   4.0280   0.2597   3.6722   0.3388   4.5351   0.4045  212.367   9.9287  235.760   10.677 -23.39233 14.57993 
1 1 1    0    2   15 o   90.523   12.578   0.6983   0.1780   0.6854   0.5028   0.7001   0.1904   83.125   29.727   90.249   13.543 -7.124771 32.66690 
1 1 1    0    2   16 o   84.612   10.674   0.6194   0.1419   0.4405   0.2103   0.7690   0.1923   66.447   18.831   92.709   13.287 -26.26231 23.04692 
1 1 1    0    2   17 o   53.684   14.470   0.3014   0.1277   0.1255   0.1985   0.4254   0.1667   39.645   17.104   61.985   16.459 -22.34039 23.73713 
1 1 1    0    2   18 o   42.822   15.620   0.2778   0.1397   0.1348   0.1977   0.4205   0.1974   33.006   15.359   46.565   18.203 -13.55861 23.81643 
1 1 1    0    2   19 o   36.317   15.278   0.3405   0.1515   0.4686   0.2199   0.2248   0.2091   34.125   15.984   28.290   13.833 5.835028 21.13871 
1 1 1    0    2   20 o   20.592   10.322   0.0919   0.1466   0.1667   0.2229   0.0350   0.1947   20.986   10.737   19.819   10.132 1.166599 14.76263 
1 1 1    0    3    3 o  1206.41   4.5386  116.955   0.8799  117.627   1.2089  116.198   1.2831  1209.82   6.2180  1202.43   6.6406 7.386353 9.097312 
1 1 1    0    3    4 o  1212.95   5.1367  118.230   1.0012  116.696   1.4428  119.655   1.3906  1204.96   7.4513  1220.15   7.0919 -15.19543 10.28670 
1 1 1    0    3    5 o  363.155   3.4497   10.597   0.2013   10.528   0.2846   10.666   0.2848  361.957   4.8925  364.323   4.8653 -2.366119 6.899838 
1 1 1    0    3    6 o  1105.23   4.0516   98.166   0.7196   97.930   1.0147   98.404   1.0206  1103.81   5.7206  1106.48   5.7401 -2.668213 8.103914 
1 1 1    0    3    7 o  387.914   5.0037   12.097   0.3119   12.245   0.4053   11.882   0.4885  390.209   6.4636  384.290   7.9099 5.918610 10.21490 
1 1 1    0    3    8 o  104.750   5.0405   0.8824   0.0848   0.8056   0.1249   0.9483   0.1157   99.721   7.8549  108.349   6.6749 -8.628258 10.30795 
1 1 1    0    3    9 o  485.824   4.1172   18.975   0.3214   18.980   0.4541   18.970   0.4550  485.757   5.8177  485.625   5.8306 0.1322021 8.236578 
1 1 1    0    3   10 o  306.540   4.5208   7.5550   0.2227   7.5928   0.3059   7.5123   0.3249  307.219   6.1954  305.560   6.6161 1.659332 9.063960 
1 1 1    0    3   11 o  345.794   4.5274   9.6148   0.2516   9.4947   0.3558   9.7350   0.3558  343.495   6.4457  347.820   6.3653 -4.324951 9.058895 
1 1 1    0    3   12 o  220.093   5.0994   3.8972   0.1804   4.0837   0.2588   3.7212   0.2514  225.157   7.1537  214.922   7.2805 10.23538 10.20689 
1 1 1    0    3   13 o  301.804   5.1820   7.3338   0.2513   7.2419   0.3592   7.4219   0.3517  299.575   7.4622  303.318   7.2160 -3.742615 10.38052 
1 1 1    0    3   14 o  122.236   9.7679   1.2238   0.1903   1.0544   0.2349   1.5474   0.3246  112.481   13.247  135.886   15.120 -23.40532 20.10201 
1 1 1    0    3   15 o   67.680   16.468   0.4104   0.1774  -0.4146   0.4914   0.5340   0.1902   48.675   23.128   77.664   15.780 -28.98959 27.99847 
1 1 1    0    3   16 o   44.985   15.120   0.1811   0.1291   0.2551   0.1941   0.1223   0.1730   52.189   18.489   42.267   16.878 9.921570 25.03368 
1 1 1    0    3   17 o   36.873   14.537   0.1222   0.1269   0.2832   0.2013   0.0161   0.1634   48.402   18.525   32.672   14.728 15.72980 23.66617 
1 1 1    0    3   18 f   38.164   14.823   0.2122   0.1303   0.2900   0.1929   0.1469   0.1766   39.360   16.919   33.263   15.122 6.096924 22.69201 
1 1 1    0    3   19 o   29.612   13.511   0.1974   0.1426   0.1791   0.2075   0.2137   0.1963   27.313   13.441   28.283   13.734 -0.9694691 19.21734 
1 1 1    0    3   20 o   21.541   10.725   0.1462   0.1471   0.1665   0.2173   0.1291   0.1999   20.921   10.695   20.674   10.543 0.2469940 15.01784 
1 1 1    0    4    2 o  236.115   3.1100   4.4797   0.1180   4.6259   0.1640   4.3227   0.1699  239.933   4.2538  231.936   4.5586 7.997894 6.235047 
1 1 1    0    4    3 o  582.145   3.7711   27.232   0.3528   27.867   0.4974   26.589   0.5004  588.871   5.2563  575.214   5.4138 13.65692 7.545724 
1 1 1    0    4    4 o  314.278   3.8011   7.9368   0.1920   7.7919   0.2765   8.0716   0.2667  311.383   5.5256  316.925   5.2375 -5.541687 7.613399 
1 1 1    0    4    5 o  882.440   3.7252   62.574   0.5283   61.818   0.7422   63.350   0.7520  877.051   5.2661  887.855   5.2709 -10.80389 7.450784 
1 1 1    0    4    6 o  276.940   3.6045   6.1633   0.1604   6.2982   0.2281   6.0314   0.2256  279.935   5.0712  273.941   5.1251 5.994873 7.209934 
1 1 1    0    4    7 o  412.632   4.3540   13.687   0.2887   14.019   0.3953   13.308   0.4227  417.524   5.8916  406.764   6.4663 10.75937 8.747742 
1 1 1    0    4    8 f  237.724   4.4217   4.5437   0.1689   4.6033   0.2482   4.4923   0.2306  239.190   6.4564  236.307   6.0717 2.883331 8.862933 
1 1 1    0    4    9 o  420.279   4.1132   14.200   0.2778   14.521   0.3956   13.888   0.3902  424.889   5.7942  415.522   5.8431 9.366180 8.228856 
1 1 1    0    4   10 o  494.228   4.2866   19.637   0.3404   19.883   0.4842   19.397   0.4788  497.166   6.0601  491.055   6.0677 6.110931 8.575668 
1 1 1    0    4   11 o  143.380   5.3757   1.6536   0.1239   1.5241   0.1751   1.7833   0.1753  137.335   7.9673  148.831   7.3275 -11.49625 10.82455 
1 1 1    0    4   12 o  233.047   5.0272   4.3694   0.1883   4.5256   0.2703   4.2221   0.2624  237.026   7.0951  228.937   7.1333 8.088699 10.06103 
1 1 1    0    4   13 f   88.422   8.6327   0.6378   0.1211   0.5002   0.1725   0.7715   0.1700   77.070   14.460   96.902   11.121 -19.83203 18.24195 
1 1 1    0    4   14 o  267.706   7.2450   5.8014   0.3117   5.9577   0.3961   5.5472   0.5050  270.709   9.1053  260.063   12.085 10.64618 15.13099 
1 1 1    0    4   15 o  245.572   8.3030   4.9420   0.3277   4.2716   0.6787   5.1458   0.3742  218.234   19.559  249.954   9.3150 -31.71948 21.66429 
1 1 1    0    4   16 o   35.745   14.343   0.0753   0.1256   0.0092   0.1909   0.1257   0.1668   37.290   16.417   42.063   16.643 -4.773224 23.37742 
1 1 1    0    4   17 o   47.272   15.248   0.2433   0.1318   0.4730   0.1990   0.0638   0.1759   62.250   18.521   35.455   15.677 26.79531 24.26533 
1 1 1    0    4   18 o   33.937   14.254   0.1564   0.1316   0.1657   0.1907   0.1479   0.1817   33.766   15.486   33.104   15.160 0.6614609 21.67155 
1 1 1    0    4   19 o   32.695   14.408   0.2689   0.1474   0.0007   0.2132   0.5147   0.2041   24.244   12.192   37.405   16.691 -13.16145 20.66948 
1 1 1    0    4   20 o   16.192   8.3012  -0.2041   0.1403  -0.2054   0.2126  -0.2031   0.1867   17.939   9.2445   17.493   8.9969 0.4461975 12.89975 
1 1 1    0    5    1 o  472.348   3.0838   17.928   0.2341   18.268   0.3329   17.595   0.3292  476.801   4.3450  467.932   4.3775 8.868896 6.167812 
1 1 1    0    5    2 o  777.942   3.6347   48.630   0.4544   48.258   0.6394   49.010   0.6459  774.935   5.1344  780.948   5.1464 -6.012512 7.269614 
1 1 1    0    5    3 o  491.651   3.7306   19.423   0.2947   19.329   0.4135   19.521   0.4203  490.436   5.2466  492.866   5.3060 -2.429962 7.461932 
1 1 1    0    5    4 o  702.253   4.1081   39.629   0.4636   39.537   0.6800   39.708   0.6337  701.405   6.0329  702.926   5.6101 -1.520996 8.238275 
1 1 1    0    5    5 o  289.449   3.6582   6.7324   0.1702   6.8880   0.2372   6.5674   0.2442  292.763   5.0421  285.866   5.3163 6.897003 7.327035 
1 1 1    0    5    6 o  325.698   3.5917   8.5248   0.1880   8.5787   0.2669   8.4717   0.2648  326.700   5.0839  324.657   5.0757 2.042572 7.183917 
1 1 1    0    5    7 o  379.026   4.1252   11.548   0.2513   11.381   0.3462   11.734   0.3652  376.194   5.7268  381.980   5.9501 -5.785248 8.258286 
1 1 1    0    5    8 o  255.013   4.2080   5.2282   0.1724   5.1592   0.2490   5.2918   0.2390  253.243   6.1193  256.493   5.7991 -3.249756 8.430641 
1 1 1    0    5    9 o  166.186   4.6199   2.2205   0.1234   2.1233   0.1724   2.3226   0.1767  162.454   6.6024  169.912   6.4708 -7.457687 9.244596 
1 1 1    0    5   10 o  318.950   4.3995   8.1787   0.2255   8.0903   0.3209   8.2650   0.3170  317.122   6.2962  320.536   6.1536 -3.413544 8.803957 
1 1 1    0    5   11 o  271.426   4.7269   5.9244   0.2062   5.6804   0.2905   6.1720   0.2927  265.661   6.8044  276.934   6.5767 -11.27258 9.463222 
1 1 1    0    5   12 o   42.689   12.313   0.1507   0.0891   0.2367   0.1290   0.0723   0.1233   53.162   14.638   37.292   14.438 15.87012 20.56014 
1 1 1    0    5   13 o  212.772   5.7717   3.6473   0.1973   3.4881   0.2780   3.8091   0.2802  207.777   8.3256  217.167   8.0291 -9.390686 11.56646 
1 1 1    0    5   14 o  213.685   7.6174   3.7002   0.2616   3.4346   0.3262   4.1786   0.4378  205.279   9.8881  225.311   12.137 -20.03198 15.65477 
1 1 1    0    5   15 o  171.253   7.8873   2.4003   0.2171   1.7419   0.3365   2.8692   0.2840  141.927   14.982  186.237   9.5224 -44.31061 17.75216 
1 1 1    0    5   16 o  177.988   6.8505   2.6175   0.1959   2.2321   0.2766   3.0057   0.2776  160.865   10.762  188.701   9.1551 -27.83606 14.12896 
1 1 1    0    5   17 o   39.999   14.981   0.1644   0.1300   0.1147   0.1927   0.2058   0.1761   38.356   16.699   43.127   17.087 -4.771259 23.89172 
1 1 1    0    5   18 o   38.426   14.780   0.2196   0.1285   0.3149   0.1924   0.1429   0.1727   40.018   17.041   32.674   14.892 7.344604 22.63139 
1 1 1    0    5   19 o   29.767   13.482   0.1983   0.1388   0.1409   0.2060   0.2461   0.1879   26.486   13.101   29.291   14.023 -2.804962 19.19061 
1 1 1    0    5   20 o   21.287   10.622   0.1516   0.1476   0.1845   0.2165   0.1231   0.2018   20.745   10.611   20.273   10.360 0.4718342 14.82964 
1 1 1    0    6    0 o  871.454   4.7824   61.029   0.6697   61.029   0.6697   61.029   0.6697  871.454   4.7824  871.454   4.7824 0.000000 0.000000 
1 1 1    0    6    1 o  941.056   3.6880   71.161   0.5577   71.142   0.8053   71.178   0.7731  940.901   5.3261  941.141   5.1120 -0.2403564 7.382428 
1 1 1    0    6    2 o  570.447   3.2268   26.148   0.2958   26.014   0.4174   26.283   0.4193  568.969   4.5649  571.906   4.5622 -2.936768 6.453776 
1 1 1    0    6    3 o  280.220   3.8974   6.3098   0.1755   6.2441   0.2467   6.3771   0.2498  278.746   5.5069  281.700   5.5172 -2.953949 7.795210 
1 1 1    0    6    4 o  699.116   3.9071   39.275   0.4389   39.498   0.6126   39.040   0.6292  701.065   5.4379  696.991   5.6178 4.074341 7.818598 
1 1 1    0    6    5 o  450.780   3.4710   16.329   0.2514   16.459   0.3573   16.201   0.3539  452.560   4.9129  448.987   4.9050 3.573303 6.942254 
1 1 1    0    6    6 f  380.862   3.6667   11.657   0.2244   11.869   0.3138   11.436   0.3211  384.266   5.0816  377.190   5.2973 7.075653 7.340537 
1 1 1    0    6    7 o  468.323   4.1280   17.631   0.3107   17.729   0.4322   17.526   0.4468  469.521   5.7288  466.810   5.9563 2.710754 8.264227 
1 1 1    0    6    8 o  321.821   4.2501   8.3264   0.2198   8.3358   0.3109   8.3170   0.3107  321.912   6.0106  321.548   6.0138 0.3639221 8.502548 
1 1 1    0    6    9 o  244.210   4.2825   4.7945   0.1681   4.7656   0.2381   4.8232   0.2373  243.405   6.0868  244.873   6.0297 -1.467789 8.567780 
1 1 1    0    6   10 o  470.970   4.3300   17.833   0.3277   17.304   0.4609   18.373   0.4660  463.795   6.1845  477.923   6.0677 -14.12772 8.663979 
1 1 1    0    6   11 f  795.307   5.0115   50.870   0.6405   50.498   0.9327   51.202   0.8811  791.971   7.3288  797.568   6.8743 -5.596985 10.04828 
1 1 1    0    6   12 o  113.206   6.4716   1.0353   0.1172   1.0471   0.1664   1.0237   0.1652  113.540   9.1980  112.248   9.2425 1.291687 13.03947 
1 1 1    0    6   13 o   75.174   10.457   0.4667   0.1229   0.3978   0.1760   0.5323   0.1717   68.286   16.270   79.649   13.922 -11.36253 21.41343 
1 1 1    0    6   14 o   30.578   13.712  -0.0577   0.1396  -0.0581   0.1733  -0.0569   0.2354   34.555   15.403   40.879   18.102 -6.324226 23.76837 
1 1 1    0    6   15 o   71.211   12.940   0.4399   0.1426   0.2722   0.2218   0.5581   0.1862   56.432   19.787   79.475   15.135 -23.04241 24.91163 
1 1 1    0    6   16 f  107.606   9.4011   0.9880   0.1609   0.5922   0.2275   1.3844   0.2277   76.662   18.647  125.862   11.380 -49.20049 21.84489 
1 1 1    0    6   17 o   49.899   15.350   0.2779   0.1351   0.2020   0.1998   0.3418   0.1834   42.614   17.705   52.215   18.008 -9.601322 25.25435 
1 1 1    0    6   18 o   21.667   10.678  -0.1334   0.1325  -0.1107   0.1992  -0.1515   0.1775   26.015   12.871   24.180   11.996 1.835608 17.59461 
1 1 1    0    6   19 f   29.075   13.402   0.1921   0.1453   0.0886   0.2215   0.2702   0.1924   25.494   12.765   29.695   14.210 -4.200979 19.10118 
1 1 1    0    6   20 o   19.539   10.159   0.0799   0.4460   0.4142   0.6045  -0.3196   0.6608   19.886   10.353   19.193   9.9952 0.6929283 14.39057 
1 1 1    0    7    0 o  996.657   5.0011   79.824   0.8009   79.824   0.8009   79.824   0.8009  996.657   5.0011  996.657   5.0011 0.000000 0.000000 
1 1 1    0    7    1 o  610.847   3.2486   29.983   0.3189   29.562   0.4485   30.412   0.4535  606.534   4.6017  615.192   4.5869 -8.658142 6.497345 
1 1 1    0    7    2 o  1026.59   3.6209   84.684   0.5973   84.751   0.8452   84.618   0.8444  1026.96   5.1212  1026.15   5.1206 0.8045654 7.242063 
1 1 1    0    7    3 o  533.350   3.8231   22.858   0.3277   22.752   0.4883   22.945   0.4419  532.082   5.7110  534.350   5.1466 -2.268066 7.687846 
1 1 1    0    7    4 o  596.163   3.9855   28.560   0.3818   28.578   0.5465   28.542   0.5336  596.321   5.7033  595.956   5.5722 0.3648071 7.973518 
1 1 1    0    7    5 o  215.922   3.5070   3.7465   0.1217   3.7512   0.1726   3.7418   0.1715  216.046   4.9729  215.777   4.9470 0.2681885 7.014446 
1 1 1    0    7    6 o  389.267   3.9545   12.179   0.2474   12.183   0.3485   12.174   0.3512  389.283   5.5714  389.148   5.6155 0.1350098 7.910355 
1 1 1    0    7    7 o  256.564   4.4356   5.2921   0.1829   5.0137   0.2570   5.5774   0.2603  249.648   6.4067  263.320   6.1505 -13.67258 8.881141 
1 1 1    0    7    8 o  276.837   4.2004   6.1611   0.1869   5.9937   0.2680   6.3195   0.2607  272.968   6.1101  280.307   5.7867 -7.338501 8.415377 
1 1 1    0    7    9 o  475.369   4.1157   18.166   0.3144   18.314   0.4482   18.022   0.4411  477.184   5.8453  473.376   5.7988 3.808838 8.233642 
1 1 1    0    7   10 o  628.578   4.7310   31.768   0.4779   30.980   0.6581   32.647   0.6951  620.536   6.5995  636.985   6.7905 -16.44971 9.469086 
1 1 1    0    7   11 o  282.035   5.4620   6.3985   0.2476   6.3757   0.3810   6.4151   0.3257  281.314   8.4270  282.285   7.1797 -0.9710693 11.07076 
1 1 1    0    7   12 o  239.663   5.3008   4.6221   0.2042   4.3892   0.2982   4.8277   0.2801  233.326   7.9521  244.787   7.1208 -11.46138 10.67433 
1 1 1    0    7   13 o  254.243   5.8570   5.2091   0.2393   5.1869   0.3574   5.2272   0.3221  253.233   8.7837  254.378   7.8805 -1.145416 11.80064 
1 1 1    0    7   14 o  173.556   7.8951   2.4448   0.2202   2.5234   0.2897   2.3374   0.3389  175.410   10.323  167.945   12.649 7.465729 16.32625 
1 1 1    0    7   15 o   50.848   15.411   0.2276   0.1368   0.2782   0.2257   0.1982   0.1720   56.792   19.959   49.232   17.412 7.559517 26.48617 
1 1 1    0    7   16 o   73.254   12.188   0.4820   0.1384   0.5489   0.1986   0.4188   0.1931   74.846   16.909   64.381   17.976 10.46452 24.67874 
1 1 1    0    7   17 o   33.778   14.086   0.0890   0.1271   0.2172   0.1916  -0.0116   0.1698   43.017   17.550   31.243   14.433 11.77316 22.72289 
1 1 1    0    7   18 o   34.443   14.982   0.1882   0.1548  -0.0292   0.2376   0.3486   0.2041   28.560   14.117   39.976   17.295 -11.41677 22.32516 
1 1 1    0    7   19 o   26.211   12.422   0.1162   0.1400  -0.0604   0.2082   0.2619   0.1891   23.181   11.706   29.522   14.117 -6.341183 18.33873 
1 1 1    0    7   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8    0 o  810.184   4.8286   52.750   0.6286   52.750   0.6286   52.750   0.6286  810.184   4.8286  810.184   4.8286 0.000000 0.000000 
1 1 1    0    8    1 f  1337.24   4.3017  143.694   0.9244  143.777   1.3084  143.612   1.3061  1337.57   6.0873  1336.80   6.0801 0.7694092 8.603690 
1 1 1    0    8    2 o  229.826   3.5316   4.2443   0.1304   4.2958   0.1847   4.1930   0.1842  231.210   4.9711  228.426   5.0184 2.783356 7.063669 
1 1 1    0    8    3 o  580.856   3.5354   27.111   0.3300   27.903   0.4707   26.346   0.4628  589.255   4.9708  572.581   5.0298 16.67456 7.071615 
1 1 1    0    8    4 o  446.645   3.5542   16.030   0.2551   15.845   0.3615   16.214   0.3601  444.042   5.0658  449.176   4.9884 -5.134155 7.109628 
1 1 1    0    8    5 o  835.979   3.8839   56.162   0.5218   56.411   0.7803   55.960   0.7017  837.753   5.7963  834.421   5.2330 3.331482 7.809042 
1 1 1    0    8    6 o  654.513   3.9876   34.432   0.4194   34.482   0.6112   34.387   0.5766  654.870   5.8079  653.997   5.4863 0.8729248 7.989458 
1 1 1    0    8    7 o  120.740   4.7866   1.1722   0.0929   1.2541   0.1316   1.0908   0.1311  124.676   6.5910  116.217   7.0534 8.459648 9.653546 
1 1 1    0    8    8 o  241.317   4.2666   4.6815   0.1655   4.6146   0.2390   4.7430   0.2293  239.517   6.2092  242.842   5.8756 -3.324829 8.548464 
1 1 1    0    8    9 o  383.197   4.1440   11.804   0.2552   11.387   0.3589   12.231   0.3629  376.272   5.9353  389.969   5.7911 -13.69666 8.292461 
1 1 1    0    8   10 o  434.838   4.7541   15.203   0.3322   14.801   0.4579   15.650   0.4827  428.903   6.6440  441.029   6.8103 -12.12564 9.514420 
1 1 1    0    8   11 o  347.554   4.8937   9.7146   0.2733   9.7493   0.3998   9.6842   0.3745  347.992   7.1485  346.868   6.7193 1.123505 9.810683 
1 1 1    0    8   12 o  107.979   6.9318   0.9432   0.1196   0.8751   0.1698   1.0102   0.1686  103.550   10.343  111.451   9.5047 -7.901581 14.04725 
1 1 1    0    8   13 o  131.669   7.3502   1.4041   0.1549   1.3444   0.2213   1.4615   0.2169  128.228   10.840  133.868   10.159 -5.640625 14.85648 
1 1 1    0    8   14 o   60.891   14.887   0.3211   0.1444   0.2383   0.1942   0.4236   0.2161   54.407   18.542   69.317   18.883 -14.90969 26.46494 
1 1 1    0    8   15 o   90.370   11.872   0.6977   0.1682   0.6883   0.2519   0.7053   0.2261   86.218   18.718   88.571   16.489 -2.353821 24.94477 
1 1 1    0    8   16 o  144.572   8.2178   1.7633   0.1901   1.5657   0.2617   1.9840   0.2767  132.214   12.466  149.972   11.569 -17.75774 17.00705 
1 1 1    0    8   17 o   31.069   13.612   0.0466   0.1299  -0.0667   0.1842   0.1587   0.1831   30.021   14.233   39.249   16.668 -9.228373 21.91862 
1 1 1    0    8   18 o   30.905   14.248   0.1201   0.1643  -0.1312   0.2546   0.2992   0.2150   27.135   13.601   36.805   16.714 -9.669977 21.54840 
1 1 1    0    8   19 o   43.240   16.012   0.4401   0.1477   0.4317   0.2161   0.4475   0.2023   32.603   15.446   34.321   15.818 -1.717873 22.10879 
1 1 1    0    9    0 o  870.878   4.9601   60.949   0.6941   60.949   0.6941   60.949   0.6941  870.878   4.9601  870.878   4.9601 0.000000 0.000000 
1 1 1    0    9    1 o  448.456   3.3123   16.160   0.2387   16.440   0.3452   15.904   0.3304  452.304   4.7499  444.880   4.6215 7.424164 6.627185 
1 1 1    0    9    2 o  1241.16   4.4226  123.789   0.8821  124.987   1.2221  122.486   1.2745  1247.10   6.0983  1234.55   6.4240 12.54944 8.857627 
1 1 1    0    9    3 o  611.918   4.0017   30.089   0.3935   29.961   0.5241   30.254   0.5957  610.593   5.3418  613.559   6.0416 -2.966125 8.064415 
1 1 1    0    9    4 o  323.540   3.7594   8.4117   0.1955   8.3525   0.2635   8.4842   0.2914  322.384   5.0867  324.909   5.5813 -2.525055 7.551532 
1 1 1    0    9    5 f   30.641   7.9188   0.0783   0.0393   0.0413   0.0518   0.1287   0.0603   25.696   9.4864   39.220   9.6377 -13.52436 13.52321 
1 1 1    0    9    6 o  491.060   3.8958   19.382   0.3074   19.251   0.4448   19.503   0.4254  489.289   5.6576  492.505   5.3743 -3.216003 7.803334 
1 1 1    0    9    7 o   65.225   6.0360   0.3451   0.0625   0.4224   0.0877   0.2651   0.0892   72.036   7.6939   56.490   10.207 15.54636 12.78219 
1 1 1    0    9    8 o  467.077   4.4646   17.539   0.3351   17.681   0.4932   17.416   0.4567  468.825   6.5464  465.335   6.1077 3.489685 8.953189 
1 1 1    0    9    9 o  579.678   4.5103   27.014   0.4201   26.796   0.5928   27.234   0.5955  577.175   6.3917  581.875   6.3688 -4.700256 9.023052 
1 1 1    0    9   10 o  167.847   5.6448   2.2658   0.1523   2.3972   0.2052   2.1048   0.2272  172.584   7.3974  161.422   8.7904 11.16159 11.48880 
1 1 1    0    9   11 o  332.571   4.9497   8.8955   0.2645   8.6742   0.3857   9.0921   0.3635  328.221   7.3118  336.087   6.7309 -7.866119 9.938170 
1 1 1    0    9   12 o  175.548   5.7500   2.4809   0.1622   2.3865   0.2304   2.5736   0.2284  171.996   8.3368  178.643   7.9557 -6.647446 11.52369 
1 1 1    0    9   13 o   48.833   14.690   0.1976   0.1247   0.0320   0.1738   0.3729   0.1789   39.535   16.479   65.991   16.818 -26.45602 23.54528 
1 1 1    0    9   14 o   72.260   13.603   0.4467   0.1522   0.6330   0.2076   0.2302   0.2237   85.668   15.655   54.979   19.811 30.68894 25.25022 
1 1 1    0    9   15 o  116.739   9.5890   1.1384   0.1783   0.9720   0.2725   1.2630   0.2358  103.786   16.920  121.597   12.233 -17.81091 20.87865 
1 1 1    0    9   16 o   64.339   13.708   0.3890   0.1374   0.4589   0.2015   0.3282   0.1879   66.408   18.294   56.332   18.207 10.07579 25.81023 
1 1 1    0    9   17 o  104.885   10.634   1.0496   0.1768   1.1425   0.2473   0.9526   0.2527  100.792   15.787   87.066   18.626 13.72651 24.41577 
1 1 1    0    9   18 o   36.575   15.908   0.2596   0.1745   0.2700   0.2528   0.2502   0.2413   34.332   16.389   34.041   16.184 0.2910614 23.03309 
1 1 1    0    9   19 o   28.010   13.134   0.1806   0.1492   0.1852   0.2115   0.1760   0.2104   26.760   13.244   26.601   13.173 0.1581821 18.67958 
1 1 1    0   10    0 o  521.230   5.5036   21.838   0.4609   21.838   0.4609   21.838   0.4609  521.230   5.5036  521.230   5.5036 0.000000 0.000000 
1 1 1    0   10    1 o  253.295   3.9422   5.1555   0.1605   4.9800   0.2169   5.3676   0.2385  248.939   5.4223  258.441   5.7422 -9.502518 7.897748 
1 1 1    0   10    2 o  1119.15   4.2052  100.647   0.7563  100.874   1.0661  100.417   1.0730  1120.35   5.9217  1117.81   5.9733 2.541992 8.411159 
1 1 1    0   10    3 o  107.868   4.1367   0.9350   0.0717   0.9726   0.1049   0.9020   0.0983  109.848   5.9643  105.782   5.8021 4.066139 8.320868 
1 1 1    0   10    4 o  368.573   3.7023   10.917   0.2193   11.008   0.3044   10.818   0.3162  370.086   5.1178  366.881   5.3631 3.205719 7.413185 
1 1 1    0   10    5 o  363.603   3.8667   10.625   0.2259   10.826   0.3201   10.426   0.3190  366.977   5.4275  360.129   5.5116 6.847778 7.735317 
1 1 1    0   10    6 o  588.175   4.2890   27.810   0.4054   27.452   0.5716   28.173   0.5750  584.230   6.0888  591.856   6.0454 -7.625183 8.580230 
1 1 1    0   10    7 o   68.618   6.4708   0.3821   0.0705   0.4903   0.1011   0.2797   0.0984   77.615   8.2344   57.964   10.961 19.65159 13.70909 
1 1 1    0   10    8 o  383.327   4.1863   11.812   0.2579   11.911   0.3732   11.721   0.3567  384.839   6.0348  381.773   5.8146 3.066650 8.380230 
1 1 1    0   10    9 o  109.856   5.5273   0.9729   0.0973   0.8815   0.1353   1.0706   0.1399  104.337   8.1343  115.095   7.6079 -10.75865 11.13758 
1 1 1    0   10   10 o  289.270   4.7441   6.7280   0.2205   6.7926   0.3089   6.6610   0.3149  290.560   6.6166  287.720   6.8105 2.840240 9.495397 
1 1 1    0   10   11 o  500.790   5.0194   20.172   0.4039   19.827   0.5958   20.465   0.5495  496.185   7.4725  504.202   6.7818 -8.017609 10.09113 
1 1 1    0   10   12 o  136.049   6.7949   1.4914   0.1486   1.4333   0.2053   1.5551   0.2152  132.838   9.6848  138.387   9.7395 -5.549850 13.73515 
1 1 1    0   10   13 o  193.086   6.7110   3.0094   0.2082   3.2209   0.2829   2.7595   0.3076  199.420   8.8285  184.006   10.445 15.41367 13.67667 
1 1 1    0   10   14 o  168.908   7.8055   2.3202   0.2119   2.3838   0.2804   2.2357   0.3235  170.159   10.303  163.899   12.372 6.259491 16.10000 
1 1 1    0   10   15 o   98.172   11.230   0.8210   0.1740   0.9235   0.2495   0.7239   0.2427  101.560   15.800   88.577   17.671 12.98230 23.70488 
1 1 1    0   10   16 o   62.821   14.435   0.3805   0.1427   0.4011   0.1950   0.3567   0.2093   61.461   18.343   57.428   19.250 4.033340 26.59029 
1 1 1    0   10   17 o   63.164   17.013   0.4971   0.1766   0.5727   0.2327   0.3946   0.2709   61.205   20.293   47.935   20.311 13.26982 28.71146 
1 1 1    0   10   18 o   35.574   15.089   0.2232   0.1498  -0.1221   0.2214   0.5144   0.2034   25.826   12.906   47.274   18.477 -21.44847 22.53798 
1 1 1    0   10   19 o   25.984   12.440   0.1295   0.1479  -0.0390   0.2038   0.3168   0.2149   22.919   11.574   29.013   14.151 -6.094440 18.28190 
1 1 1    0   11    0 o  793.993   5.4735   50.666   0.6983   50.666   0.6983   50.666   0.6983  793.993   5.4735  793.993   5.4735 0.000000 0.000000 
1 1 1    0   11    1 o  695.037   3.4741   38.818   0.3880   39.041   0.5499   38.596   0.5477  697.007   4.9092  693.030   4.9175 3.976868 6.948481 
1 1 1    0   11    2 o  515.454   3.6450   21.350   0.3019   20.845   0.4337   21.825   0.4206  509.302   5.2986  521.133   5.0227 -11.83066 7.300822 
1 1 1    0   11    3 o  415.718   3.5937   13.888   0.2401   13.745   0.3379   14.032   0.3411  413.564   5.0850  417.856   5.0800 -4.292480 7.187792 
1 1 1    0   11    4 o  818.029   3.8732   53.778   0.5092   53.454   0.7183   54.104   0.7218  815.486   5.4812  820.430   5.4750 -4.944214 7.747175 
1 1 1    0   11    5 o  422.285   3.6902   14.332   0.2504   14.574   0.3474   14.071   0.3612  425.781   5.0779  418.347   5.3735 7.433929 7.393185 
1 1 1    0   11    6 o  405.734   4.1952   13.233   0.2735   13.508   0.3606   12.861   0.4197  409.859   5.4753  399.852   6.5321 10.00702 8.523320 
1 1 1    0   11    7 o  485.828   4.6621   18.975   0.3640   19.169   0.4736   18.696   0.5688  488.205   6.0372  482.046   7.3428 6.159302 9.506050 
1 1 1    0   11    8 o  435.746   4.8341   15.265   0.3385   15.462   0.4538   15.019   0.5082  438.443   6.4413  432.056   7.3194 6.386810 9.750104 
1 1 1    0   11    9 o  822.764   4.8715   54.425   0.6441   52.495   0.9432   56.112   0.8817  807.740   7.2664  835.208   6.5692 -27.46753 9.795671 
1 1 1    0   11   10 o  347.977   5.3818   9.7381   0.3009   9.9914   0.4321   9.4995   0.4194  352.313   7.6324  343.533   7.5965 8.779663 10.76850 
1 1 1    0   11   11 o  264.789   5.4906   5.6407   0.2336   5.8817   0.3510   5.4489   0.3131  270.185   8.0831  260.106   7.4905 10.07950 11.02016 
1 1 1    0   11   12 f   27.162   12.173  -0.0496   0.1098   0.0833   0.1607  -0.1659   0.1504   41.679   16.386   27.659   13.037 14.02027 20.93940 
1 1 1    0   11   13 o  169.966   7.4419   2.3354   0.2033   2.1572   0.2774   2.5419   0.2986  162.489   10.685  176.466   10.580 -13.97691 15.03672 
1 1 1    0   11   14 o  215.830   7.1908   3.7846   0.2494   3.2370   0.3512   4.3419   0.3543  197.827   11.091  230.198   9.5772 -32.37137 14.65351 
1 1 1    0   11   15 o   71.998   13.181   0.4576   0.1469   0.5002   0.2181   0.4223   0.1987   72.512   18.620   66.862   18.066 5.650688 25.94369 
1 1 1    0   11   16 o  110.546   8.9743   1.0559   0.1580   0.9396   0.2218   1.1759   0.2253   99.170   14.333  112.999   12.622 -13.82903 19.09834 
1 1 1    0   11   17 o   45.024   15.767   0.2554   0.1408   0.0509   0.1947   0.4800   0.2040   33.395   15.436   56.930   19.003 -23.53547 24.48244 
1 1 1    0   11   18 o   55.589   16.123   0.4883   0.1524   0.3272   0.2246   0.6260   0.2076   36.041   16.631   53.151   19.091 -17.10960 25.31907 
1 1 1    0   11   19 o   39.748   15.738   0.4232   0.1493   0.3909   0.2154   0.4530   0.2070   30.198   14.598   32.511   15.316 -2.313272 21.15833 
1 1 1    0   12    0 o  427.598   5.2448   14.699   0.3603   14.699   0.3603   14.699   0.3603  427.598   5.2448  427.598   5.2448 0.000000 0.000000 
1 1 1    0   12    1 o  866.109   3.9887   60.280   0.5552   60.517   0.7862   60.044   0.7840  867.763   5.6379  864.366   5.6444 3.397156 7.977808 
1 1 1    0   12    2 o  970.089   4.3780   75.626   0.6825   77.109   0.9777   74.217   0.9532  979.477   6.2114  960.932   6.1726 18.54401 8.756857 
1 1 1    0   12    3 o  662.282   3.5726   35.248   0.3802   34.895   0.5347   35.608   0.5408  658.917   5.0500  665.609   5.0555 -6.691772 7.145707 
1 1 1    0   12    4 o  138.205   4.1885   1.5352   0.0930   1.4507   0.1306   1.6223   0.1326  134.325   6.0490  142.053   5.8070 -7.728561 8.385154 
1 1 1    0   12    5 o  686.937   3.9776   37.930   0.4391   37.726   0.6075   38.153   0.6353  684.968   5.5194  688.814   5.7395 -3.846802 7.962746 
1 1 1    0   12    6 o  224.612   4.0637   4.0553   0.1467   3.9918   0.2061   4.1206   0.2088  222.798   5.7552  226.367   5.7412 -3.567947 8.129165 
1 1 1    0   12    7 o   81.563   6.1033   0.5380   0.0794   0.5336   0.1088   0.5431   0.1162   80.978   8.4846   81.639   9.0088 -0.6601181 12.37530 
1 1 1    0   12    8 o  716.435   4.2187   41.259   0.4857   40.719   0.7051   41.746   0.6700  711.565   6.1663  720.518   5.7865 -8.953491 8.456209 
1 1 1    0   12    9 o  109.905   5.9849   0.9743   0.1053   1.0035   0.1485   0.9448   0.1494  111.343   8.3604  107.985   8.6799 3.357704 12.05143 
1 1 1    0   12   10 f  516.769   4.8401   21.473   0.4019   21.620   0.5675   21.326   0.5694  518.341   6.8129  514.792   6.8828 3.549316 9.684429 
1 1 1    0   12   11 o  323.245   5.2495   8.4058   0.2727   7.8100   0.3909   8.9707   0.3806  311.349   7.8119  333.763   7.0965 -22.41385 10.55398 
1 1 1    0   12   12 o  138.785   6.7735   1.5525   0.1511   1.6482   0.2151   1.4593   0.2122  142.481   9.4462  133.953   9.9307 8.527817 13.70585 
1 1 1    0   12   13 o   53.260   14.990   0.2407   0.1337   0.2677   0.1808   0.2081   0.1987   56.745   17.807   52.835   18.709 3.910137 25.82859 
1 1 1    0   12   14 o  111.361   9.0832   1.0221   0.1611   0.9874   0.2156   1.0659   0.2425  108.194   12.639  111.987   13.766 -3.792587 18.68794 
1 1 1    0   12   15 o  122.935   9.4351   1.2697   0.1850   0.7893   0.2548   1.8046   0.2689   91.602   17.954  145.107   11.630 -53.50503 21.39135 
1 1 1    0   12   16 o   56.885   14.602   0.3230   0.1342   0.1729   0.1812   0.5052   0.1996   43.484   17.300   68.241   17.960 -24.75710 24.93680 
1 1 1    0   12   17 o   53.935   15.601   0.3616   0.1429   0.3280   0.1970   0.3990   0.2076   46.023   18.125   49.743   18.867 -3.720531 26.16268 
1 1 1    0   12   18 o   33.651   14.757   0.2023   0.1529   0.0406   0.2130   0.3743   0.2197   28.160   13.810   37.555   16.990 -9.395174 21.89498 
1 1 1    0   12   19 o   21.301   10.643  -0.0351   0.1503  -0.0100   0.2060  -0.0636   0.2197   22.720   11.493   22.268   11.327 0.4517269 16.13673 
1 1 1    0   13    0 o  2036.90   7.7616  333.483   2.5405  333.483   2.5405  333.483   2.5405  2036.90   7.7616  2036.90   7.7616 0.000000 0.000000 
1 1 1    0   13    1 o  555.387   3.8205   24.788   0.3410   24.120   0.4776   25.482   0.4870  547.814   5.4250  563.076   5.3819 -15.26178 7.641703 
1 1 1    0   13    2 o  284.757   3.6654   6.5163   0.1677   6.3758   0.2350   6.6621   0.2395  281.650   5.1925  287.904   5.1757 -6.253967 7.331471 
1 1 1    0   13    3 f  562.259   4.0732   25.408   0.3680   25.506   0.5203   25.310   0.5206  563.272   5.7484  561.098   5.7738 2.174255 8.147488 
1 1 1    0   13    4 o  737.898   3.7277   43.762   0.4420   44.088   0.6272   43.441   0.6231  740.527   5.2704  735.078   5.2746 5.449036 7.456439 
1 1 1    0   13    5 o  461.158   3.6875   17.093   0.2733   16.905   0.3837   17.287   0.3893  458.538   5.2074  463.687   5.2240 -5.148895 7.376147 
1 1 1    0   13    6 o  215.095   4.1495   3.7189   0.1434   3.7541   0.2023   3.6833   0.2033  216.070   5.8275  214.020   5.9122 2.050598 8.301482 
1 1 1    0   13    7 o  446.488   4.3481   16.025   0.3120   16.566   0.4441   15.497   0.4384  453.877   6.0887  438.978   6.2142 14.89902 8.699951 
1 1 1    0   13    8 o  180.491   4.7103   2.6189   0.1366   2.5447   0.1999   2.6838   0.1871  177.865   6.9947  182.677   6.3746 -4.811966 9.463666 
1 1 1    0   13    9 o  586.230   4.4445   27.627   0.4187   27.772   0.6276   27.512   0.5621  587.573   6.6471  584.879   5.9800 2.694275 8.941114 
1 1 1    0   13   10 o  266.844   5.4468   5.7269   0.2336   5.7708   0.3376   5.6867   0.3235  267.721   7.8469  265.783   7.5739 1.938110 10.90586 
1 1 1    0   13   11 o  214.408   6.1488   3.7003   0.2119   3.8559   0.3394   3.6010   0.2712  218.585   9.6634  211.383   7.9823 7.201431 12.53390 
1 1 1    0   13   12 o  212.857   5.8917   3.6498   0.2015   3.7225   0.2917   3.5836   0.2787  214.671   8.4561  210.657   8.2340 4.014435 11.80275 
1 1 1    0   13   13 o  247.845   6.0094   4.9597   0.2393   5.0989   0.3516   4.8395   0.3267  250.626   8.7298  244.281   8.3234 6.345398 12.06185 
1 1 1    0   13   14 o   55.712   14.944   0.2728   0.1366   0.3160   0.1931   0.2297   0.1931   59.735   18.351   52.984   18.469 6.751621 26.03564 
1 1 1    0   13   15 o   44.638   15.851   0.1685   0.1427   0.1444   0.2093   0.1895   0.1952   46.092   18.507   48.243   18.293 -2.151737 26.02209 
1 1 1    0   13   16 o   34.560   14.322   0.0772   0.1302   0.0514   0.1877   0.1011   0.1808   36.678   16.207   38.753   16.512 -2.075344 23.13687 
1 1 1    0   13   17 o   61.820   15.885   0.4805   0.1587   0.2913   0.2151   0.7064   0.2350   42.254   18.006   66.141   20.230 -23.88713 27.08307 
1 1 1    0   13   18 o   29.966   13.757   0.1265   0.1510   0.0369   0.2162   0.2119   0.2109   27.988   13.763   32.242   15.271 -4.254730 20.55773 
1 1 1    0   13   19 o   16.843   8.5983  -0.2653   0.1359  -0.1978   0.2021  -0.3211   0.1836   20.179   10.316   18.450   9.4615 1.728981 13.99799 
1 1 1    0   14    0 o  426.486   5.5902   14.626   0.3830   14.626   0.3830   14.626   0.3830  426.486   5.5902  426.486   5.5902 0.000000 0.000000 
1 1 1    0   14    1 o  767.596   3.9389   47.352   0.4859   47.579   0.6881   47.127   0.6862  769.349   5.5653  765.685   5.5767 3.664917 7.878632 
1 1 1    0   14    2 o  248.766   3.6604   4.9734   0.1463   4.8324   0.2116   5.1026   0.2025  245.183   5.3718  251.952   5.0023 -6.769165 7.340207 
1 1 1    0   14    3 o  356.457   3.7529   10.212   0.2150   10.258   0.3040   10.166   0.3041  357.210   5.2952  355.603   5.3211 1.606567 7.506893 
1 1 1    0   14    4 o  396.418   4.0270   12.631   0.2565   13.098   0.3570   12.133   0.3689  403.614   5.5042  388.435   5.9095 15.17886 8.075785 
1 1 1    0   14    5 o  353.803   3.8262   10.061   0.2175   10.043   0.2998   10.081   0.3161  353.436   5.2791  354.092   5.5552 -0.6562195 7.663506 
1 1 1    0   14    6 o  451.584   4.0229   16.391   0.2919   16.654   0.4092   16.119   0.4166  455.115   5.5946  447.733   5.7908 7.381866 8.051917 
1 1 1    0   14    7 o  543.248   4.5320   23.723   0.3956   24.238   0.5501   23.170   0.5694  549.016   6.2355  536.755   6.6014 12.26080 9.080717 
1 1 1    0   14    8 o  224.121   4.7710   4.0380   0.1718   4.0293   0.2418   4.0469   0.2442  223.824   6.7226  224.309   6.7755 -0.4854889 9.544658 
1 1 1    0   14    9 o  598.702   4.4685   28.816   0.4299   28.732   0.6101   28.899   0.6059  597.665   6.3518  599.410   6.2907 -1.744690 8.939703 
1 1 1    0   14   10 o  419.724   4.9343   14.167   0.3328   14.214   0.4579   14.114   0.4846  420.267   6.7795  418.738   7.2018 1.529694 9.890748 
1 1 1    0   14   11 o  137.469   6.9788   1.5260   0.1537   1.3891   0.2231   1.6496   0.2120  130.676   10.718  142.678   9.2950 -12.00203 14.18735 
1 1 1    0   14   12 o   37.970   14.279   0.0876   0.1183  -0.0905   0.1640   0.2807   0.1708   32.321   14.646   57.943   17.144 -25.62170 22.54860 
1 1 1    0   14   13 o  253.065   5.9376   5.1730   0.2415   5.1258   0.3390   5.2215   0.3440  251.249   8.3974  253.568   8.4414 -2.319153 11.90684 
1 1 1    0   14   14 o   35.286   14.732   0.0339   0.1393  -0.3542   0.1948   0.4391   0.1991   27.064   13.259   69.607   17.746 -42.54372 22.15196 
1 1 1    0   14   15 o   65.903   13.997   0.3976   0.1437   0.2324   0.2076   0.5493   0.1990   51.052   18.970   75.940   16.755 -24.88801 25.30969 
1 1 1    0   14   16 o   28.344   12.938  -0.0280   0.1310  -0.0379   0.1848  -0.0180   0.1857   32.386   14.994   33.191   15.245 -0.8054962 21.38329 
1 1 1    0   14   17 o   35.033   15.096   0.1443   0.1543   0.0333   0.2226   0.2468   0.2139   32.209   15.377   39.445   17.372 -7.236629 23.20004 
1 1 1    0   14   18 o   29.311   13.481   0.1141   0.1459   0.3289   0.2096  -0.0877   0.2032   35.951   16.394   25.226   12.567 10.72515 20.65653 
1 1 1    0   14   19 o   22.557   11.728  -0.1717   0.5933   0.0000   0.0000  -0.1717   0.5933  ?   ?    22.557   11.728 0.000000 11.72818 
1 1 1    0   15    0 o  809.571   5.2523   52.683   0.6832   52.683   0.6832   52.683   0.6832  809.571   5.2523  809.571   5.2523 0.000000 0.000000 
1 1 1    0   15    1 o  256.476   3.5867   5.2866   0.1478   5.4031   0.2101   5.1724   0.2080  259.257   5.0431  253.662   5.1033 5.595352 7.174698 
1 1 1    0   15    2 o  315.162   3.7820   7.9831   0.1915   7.7683   0.2689   8.2044   0.2730  310.848   5.3823  319.458   5.3169 -8.609192 7.565655 
1 1 1    0   15    3 o  759.380   4.2957   46.352   0.5242   46.420   0.7415   46.284   0.7412  759.789   6.0729  758.675   6.0795 1.113525 8.593021 
1 1 1    0   15    4 o  557.158   3.7208   24.950   0.3331   24.868   0.4687   25.033   0.4736  556.163   5.2442  558.010   5.2814 -1.847412 7.442770 
1 1 1    0   15    5 o  442.252   3.9489   15.720   0.2806   15.297   0.3911   16.169   0.4029  436.190   5.5802  448.452   5.5908 -12.26160 7.899085 
1 1 1    0   15    6 o  370.004   4.2895   11.004   0.2551   11.304   0.3603   10.703   0.3610  374.946   5.9805  364.839   6.1582 10.10706 8.584255 
1 1 1    0   15    7 o  175.991   4.7084   2.4897   0.1332   2.3972   0.1867   2.5855   0.1900  172.651   6.7298  179.305   6.5927 -6.654007 9.420939 
1 1 1    0   15    8 o  458.389   4.2503   16.890   0.3131   17.119   0.4369   16.648   0.4489  461.399   5.8927  455.000   6.1390 6.399109 8.509449 
1 1 1    0   15    9 o  240.943   4.8788   4.6676   0.1889   4.6752   0.2703   4.6603   0.2641  241.057   6.9774  240.681   6.8289 0.3761292 9.763099 
1 1 1    0   15   10 o  256.423   5.3667   5.2888   0.2211   4.9638   0.2967   5.6948   0.3317  248.299   7.4364  265.931   7.7613 -17.63248 10.74883 
1 1 1    0   15   11 o  247.089   5.3247   4.9131   0.2114   4.6773   0.2961   5.1583   0.3020  240.889   7.6497  252.995   7.4274 -12.10608 10.66225 
1 1 1    0   15   12 o  140.089   7.7096   1.5901   0.1729   1.8766   0.2461   1.3109   0.2429  151.788   10.148  126.336   12.114 25.45193 15.80340 
1 1 1    0   15   13 f  203.116   7.1440   3.3433   0.2332   3.5989   0.3375   3.1098   0.3226  209.882   10.005  194.729   10.346 15.15312 14.39248 
1 1 1    0   15   14 o   52.797   15.562   0.2464   0.1410   0.2444   0.2049   0.2483   0.1944   53.976   19.010   53.947   18.545 0.2915192E-01 26.55778 
1 1 1    0   15   15 o   71.746   12.674   0.4638   0.1408   0.4255   0.2067   0.4969   0.1923   64.792   18.771   71.415   16.998 -6.623573 25.32327 
1 1 1    0   15   16 o   26.616   12.428  -0.0619   0.1312  -0.2434   0.1811   0.1389   0.1905   25.832   12.681   39.883   16.970 -14.05182 21.18451 
1 1 1    0   15   17 o   42.118   16.151   0.2620   0.1532   0.3252   0.2204   0.2029   0.2131   42.020   18.076   37.027   16.743 4.993401 24.63890 
1 1 1    0   15   18 o   34.517   15.011   0.2351   0.1554   0.5125   0.2257  -0.0148   0.2142   41.467   18.062   26.582   13.186 14.88531 22.36361 
1 1 1    0   16    0 o  1074.98   6.0667   92.899   1.0479   92.899   1.0479   92.899   1.0479  1074.98   6.0667  1074.98   6.0667 0.000000 0.000000 
1 1 1    0   16    1 o  512.135   4.1372   21.081   0.3405   20.900   0.4791   21.266   0.4839  509.846   5.8481  514.286   5.8557 -4.439941 8.275805 
1 1 1    0   16    2 o  561.623   3.8522   25.351   0.3477   25.647   0.4926   25.057   0.4907  564.812   5.4276  558.275   5.4700 6.536682 7.705815 
1 1 1    0   16    3 o  381.997   3.6777   11.728   0.2258   11.641   0.3174   11.816   0.3211  380.538   5.1911  383.384   5.2124 -2.846161 7.356397 
1 1 1    0   16    4 o  581.301   3.7735   27.158   0.3525   26.967   0.4962   27.353   0.5008  579.176   5.3316  583.302   5.3429 -4.125549 7.548007 
1 1 1    0   16    5 f  255.053   4.0169   5.2284   0.1646   4.9738   0.2342   5.4773   0.2315  248.724   5.8586  261.018   5.5197 -12.29396 8.049235 
1 1 1    0   16    6 o  400.859   4.2194   12.915   0.2718   13.283   0.3739   12.504   0.3958  406.463   5.7241  394.342   6.2464 12.12115 8.472497 
1 1 1    0   16    7 o  353.385   4.9916   10.039   0.2835   10.006   0.3763   10.082   0.4310  352.737   6.6382  354.036   7.5760 -1.299164 10.07285 
1 1 1    0   16    8 o  365.875   4.2523   10.760   0.2500   10.656   0.3524   10.866   0.3548  364.030   6.0236  367.586   6.0064 -3.555878 8.506448 
1 1 1    0   16    9 o  244.628   5.0320   4.8118   0.1978   4.6962   0.2707   4.9443   0.2897  241.591   6.9736  247.874   7.2738 -6.283325 10.07667 
1 1 1    0   16   10 o   49.603   12.864   0.2064   0.1034   0.0160   0.1450   0.4031   0.1475   35.752   14.989   69.386   13.710 -33.63433 20.31333 
1 1 1    0   16   11 o  208.505   5.8790   3.5003   0.1970   3.6061   0.2750   3.3889   0.2823  211.434   8.0938  204.922   8.5725 6.512543 11.78967 
1 1 1    0   16   12 o   39.284   14.758   0.0954   0.1263  -0.0055   0.1704   0.2184   0.1882   37.069   15.919   53.232   18.249 -16.16277 24.21659 
1 1 1    0   16   13 o   29.985   13.228  -0.0305   0.1246  -0.0191   0.1666  -0.0449   0.1876   35.554   15.502   36.525   16.167 -0.9714165 22.39823 
1 1 1    0   16   14 o   54.078   14.936   0.2614   0.1341   0.2306   0.1871   0.2940   0.1922   52.086   18.178   57.123   18.413 -5.036987 25.87482 
1 1 1    0   16   15 o   49.917   15.382   0.2391   0.1356   0.3608   0.1986   0.1328   0.1856   59.108   18.679   42.824   17.345 16.28354 25.49049 
1 1 1    0   16   16 o   39.251   14.925   0.1580   0.1301   0.1912   0.1860   0.1262   0.1821   41.937   17.220   38.310   16.454 3.626583 23.81727 
1 1 1    0   16   17 o   35.592   14.985   0.1675   0.1460   0.1847   0.2076   0.1507   0.2053   35.877   16.342   34.632   15.953 1.244919 22.83762 
1 1 1    0   16   18 o   32.967   14.543   0.2104   0.1506   0.4493   0.2187  -0.0050   0.2076   38.660   17.263   26.278   13.026 12.38176 21.62584 
1 1 1    0   17    0 o  231.930   5.5988   4.3312   0.2084   4.3312   0.2084   4.3312   0.2084  231.930   5.5988  231.930   5.5988 0.000000 0.000000 
1 1 1    0   17    1 o  234.049   4.2187   4.4029   0.1587   4.3773   0.2237   4.4287   0.2251  233.331   5.9663  234.698   5.9679 -1.366745 8.438769 
1 1 1    0   17    2 o  262.606   3.8642   5.5425   0.1631   5.4832   0.2364   5.5964   0.2252  261.157   5.6334  263.848   5.3120 -2.690857 7.742866 
1 1 1    0   17    3 o  237.701   4.0784   4.5412   0.1558   4.4761   0.2196   4.6073   0.2211  235.955   5.7911  239.389   5.7463 -3.434311 8.158242 
1 1 1    0   17    4 o  191.857   4.1271   2.9585   0.1272   2.8743   0.1758   3.0510   0.1844  189.082   5.7858  194.806   5.8904 -5.723846 8.256685 
1 1 1    0   17    5 f  696.733   4.1243   39.016   0.4618   39.072   0.6499   38.959   0.6562  697.130   5.8016  696.122   5.8659 1.007568 8.250286 
1 1 1    0   17    6 o  333.206   4.4459   8.9240   0.2381   9.1633   0.3337   8.6758   0.3398  337.591   6.1503  328.478   6.4366 9.113037 8.902633 
1 1 1    0   17    7 o  102.425   6.0522   0.8465   0.0992   0.7696   0.1302   0.9528   0.1531   97.439   8.3973  108.451   8.8598 -11.01209 12.20700 
1 1 1    0   17    8 o  198.787   5.0763   3.1770   0.1622   3.0845   0.2314   3.2663   0.2273  195.806   7.3543  201.506   7.0197 -5.700378 10.16671 
1 1 1    0   17    9 o  514.474   4.6172   21.281   0.3817   21.296   0.5357   21.265   0.5441  514.493   6.4791  514.115   6.5859 0.3776855 9.238641 
1 1 1    0   17   10 o  226.924   5.4859   4.1429   0.2000   4.2818   0.2914   4.0190   0.2751  230.542   7.8656  223.368   7.6647 7.173660 10.98250 
1 1 1    0   17   11 o   68.208   11.904   0.3880   0.1257   0.2642   0.1751   0.5198   0.1806   56.739   17.482   78.613   14.841 -21.87350 22.93168 
1 1 1    0   17   12 o  133.638   7.2393   1.4479   0.1549   1.3621   0.2158   1.5392   0.2225  128.959   10.502  137.213   10.162 -8.253967 14.61416 
1 1 1    0   17   13 o   40.535   14.641   0.1187   0.1223   0.3577   0.1718  -0.1268   0.1741   63.713   16.608   31.567   14.594 32.14632 22.10884 
1 1 1    0   17   14 o   76.247   11.770   0.5018   0.1396   0.4919   0.1951   0.5123   0.1997   73.003   16.956   74.482   17.055 -1.479271 24.04974 
1 1 1    0   17   15 o   53.917   15.433   0.2871   0.1405   0.1204   0.1971   0.4591   0.2003   42.075   17.543   66.071   18.258 -23.99659 25.32061 
1 1 1    0   17   16 o   45.719   15.414   0.2404   0.1342   0.3247   0.1966   0.1668   0.1837   49.206   18.425   39.781   16.783 9.424732 24.92294 
1 1 1    0   17   17 o   30.952   13.878   0.0888   0.1429   0.2426   0.2033  -0.0614   0.2009   37.835   16.784   28.100   13.701 9.735361 21.66647 
1 1 1    0   17   18 o   26.538   12.608   0.0703   0.1459  -0.0015   0.2103   0.1369   0.2027   25.907   12.887   28.667   13.929 -2.760241 18.97576 
1 1 1    0   18    0 o  141.176   6.7691   1.6132   0.1528   1.6132   0.1528   1.6132   0.1528  141.176   6.7691  141.176   6.7691 0.000000 0.000000 
1 1 1    0   18    1 o  354.898   3.9320   10.123   0.2242   9.9231   0.3151   10.328   0.3192  351.336   5.5813  358.427   5.5417 -7.090302 7.865182 
1 1 1    0   18    2 f  105.267   4.9265   0.8907   0.0833   0.9065   0.1183   0.8751   0.1175  105.946   6.9855  104.079   7.0644 1.866417 9.934941 
1 1 1    0   18    3 o  891.902   4.1916   63.935   0.6008   64.083   0.8497   63.787   0.8496  892.807   5.9221  890.747   5.9353 2.060059 8.384463 
1 1 1    0   18    4 o  945.764   4.2519   71.891   0.6462   71.993   0.9113   71.788   0.9165  946.299   5.9927  944.948   6.0354 1.350525 8.505166 
1 1 1    0   18    5 o  190.214   4.4840   2.9081   0.1371   2.8792   0.1930   2.9374   0.1946  189.237   6.3481  191.140   6.3367 -1.902466 8.969460 
1 1 1    0   18    6 o  145.126   5.4731   1.6932   0.1276   1.7136   0.1783   1.6717   0.1828  145.764   7.6378  143.942   7.9342 1.821442 11.01307 
1 1 1    0   18    7 o  569.387   4.3080   26.059   0.3942   26.438   0.5585   25.682   0.5564  573.412   6.0609  565.150   6.1269 8.262024 8.618187 
1 1 1    0   18    8 o  368.131   4.4648   10.894   0.2641   10.590   0.3750   11.194   0.3721  362.855   6.4312  373.075   6.2062 -10.21942 8.937430 
1 1 1    0   18    9 o  126.361   5.9956   1.2845   0.1217   1.3173   0.1706   1.2504   0.1738  127.621   8.3627  124.285   8.7599 3.336815 12.11082 
1 1 1    0   18   10 o  299.090   4.9942   7.1961   0.2400   7.2444   0.3369   7.1463   0.3421  299.922   6.9907  297.869   7.1460 2.052765 9.996719 
1 1 1    0   18   11 o  206.361   6.3209   3.4321   0.2096   3.1731   0.2901   3.7150   0.3032  198.098   9.1128  214.392   8.8010 -16.29449 12.66889 
1 1 1    0   18   12 o   63.117   13.433   0.3397   0.1321   0.5214   0.1904   0.1712   0.1834   77.973   15.738   49.185   17.902 28.78818 23.83634 
1 1 1    0   18   13 o   76.541   11.544   0.4954   0.1376   0.4471   0.1881   0.5508   0.2017   70.953   16.766   79.030   16.420 -8.076904 23.46693 
1 1 1    0   18   14 o  113.305   8.9530   1.0743   0.1617   0.7347   0.2186   1.4848   0.2403   89.891   15.703  131.716   11.467 -41.82424 19.44361 
1 1 1    0   18   15 o   37.483   14.908   0.1066   0.1345  -0.0764   0.1947   0.2735   0.1860   32.791   15.253   50.923   18.092 -18.13109 23.66438 
1 1 1    0   18   16 o   29.769   13.481   0.0163   0.1387   0.0635   0.1991  -0.0283   0.1934   34.859   15.927   31.406   14.798 3.452988 21.74051 
1 1 1    0   18   17 o   47.302   16.750   0.3537   0.1593   0.3567   0.2264   0.3507   0.2240   41.572   18.100   41.438   18.023 0.1342316 25.54293 
1 1 1    0   18   18 o   26.836   12.701   0.0966   0.1453   0.1359   0.2084   0.0593   0.2028   27.836   13.652   26.272   12.996 1.563570 18.84914 
1 1 1    0   19    0 o  559.264   5.6327   25.147   0.5061   25.147   0.5061   25.147   0.5061  559.264   5.6327  559.264   5.6327 0.000000 0.000000 
1 1 1    0   19    1 o  242.438   3.9060   4.7237   0.1522   4.6637   0.2147   4.7843   0.2157  240.867   5.5465  243.960   5.5028 -3.093781 7.813091 
1 1 1    0   19    2 o  334.407   4.0369   8.9875   0.2169   8.9415   0.3064   9.0337   0.3072  333.511   5.7177  335.226   5.7018 -1.715088 8.074773 
1 1 1    0   19    3 o  686.694   4.1265   37.898   0.4554   37.979   0.6433   37.817   0.6447  687.337   5.8241  685.875   5.8490 1.462463 8.254148 
1 1 1    0   19    4 o  266.497   4.2017   5.7080   0.1799   5.6202   0.2521   5.7991   0.2569  264.406   5.9327  268.581   5.9531 -4.175385 8.404529 
1 1 1    0   19    5 o  288.813   4.6446   6.7045   0.2156   6.4490   0.2998   6.9781   0.3102  283.208   6.5866  294.597   6.5526 -11.38950 9.290856 
1 1 1    0   19    6 o  377.362   4.4201   11.446   0.2680   11.426   0.3834   11.465   0.3749  376.970   6.3291  377.609   6.1777 -0.6386719 8.844276 
1 1 1    0   19    7 o  733.224   4.2670   43.214   0.5028   44.158   0.7160   42.295   0.7062  741.056   6.0126  725.247   6.0590 15.80951 8.535975 
1 1 1    0   19    8 o  573.559   4.4381   26.446   0.4091   26.004   0.5847   26.870   0.5725  568.589   6.3994  577.994   6.1634 -9.404663 8.884846 
1 1 1    0   19    9 o  425.470   4.7187   14.557   0.3226   14.782   0.4645   14.347   0.4485  428.570   6.7443  422.229   6.6097 6.341309 9.443155 
1 1 1    0   19   10 o  190.960   5.9398   2.9355   0.1823   2.9459   0.2514   2.9240   0.2647  191.136   8.1840  190.384   8.6515 0.7512054 11.90909 
1 1 1    0   19   11 o  216.591   5.7781   3.7805   0.2011   3.6306   0.2822   3.9352   0.2867  211.921   8.2871  220.665   8.0840 -8.743164 11.57702 
1 1 1    0   19   12 o  192.082   6.3049   2.9828   0.1946   2.7096   0.2704   3.2762   0.2803  182.203   9.2667  200.759   8.6878 -18.55608 12.70235 
1 1 1    0   19   13 o   76.489   11.062   0.4946   0.1320   0.4038   0.1832   0.5927   0.1904   67.065   16.981   82.368   14.937 -15.30307 22.61592 
1 1 1    0   19   14 o   96.590   10.916   0.8037   0.1665   0.9614   0.2307   0.6324   0.2404  103.439   14.256   80.335   18.935 23.10352 23.70154 
1 1 1    0   19   15 o   68.257   14.299   0.4599   0.1518   0.3412   0.2240   0.5607   0.2065   53.964   19.765   71.646   17.967 -17.68169 26.71103 
1 1 1    0   19   16 o   46.247   16.117   0.2693   0.1471   0.2507   0.2112   0.2868   0.2049   42.631   17.990   44.711   18.184 -2.080666 25.57935 
1 1 1    0   19   17 o   36.417   15.295   0.1971   0.1515   0.3631   0.2192   0.0453   0.2095   41.788   18.000   30.632   14.703 11.15627 23.24181 
1 1 1    0   19   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    0 o  971.932   5.7422   75.933   0.8968   75.933   0.8968   75.933   0.8968  971.932   5.7422  971.932   5.7422 0.000000 0.000000 
1 1 1    0   20    1 o  504.262   3.8212   20.435   0.3096   20.497   0.4380   20.374   0.4378  504.973   5.3981  503.451   5.4109 1.522308 7.643115 
1 1 1    0   20    2 o  548.105   3.9453   24.144   0.3475   23.748   0.4781   24.586   0.5060  543.547   5.4731  553.047   5.6936 -9.499939 7.897585 
1 1 1    0   20    3 o  769.309   4.2771   47.566   0.5288   47.106   0.7646   47.987   0.7320  765.473   6.2161  772.621   5.8957 -7.148193 8.567286 
1 1 1    0   20    4 o  969.646   4.4930   75.568   0.7001   75.003   0.9802   76.156   1.0003  965.875   6.3152  973.268   6.3957 -7.392273 8.988138 
1 1 1    0   20    5 o  476.115   4.2225   18.219   0.3231   18.350   0.4569   18.089   0.4569  477.750   5.9513  474.339   5.9936 3.411926 8.446375 
1 1 1    0   20    6 o  548.359   4.4721   24.170   0.3941   24.636   0.5578   23.705   0.5569  553.526   6.2707  542.958   6.3822 10.56842 8.947291 
1 1 1    0   20    7 o  399.523   4.3027   12.831   0.2762   12.632   0.3872   13.036   0.3943  396.343   6.0790  402.627   6.0935 -6.283936 8.607226 
1 1 1    0   20    8 o  277.929   4.8108   6.2107   0.2149   6.3755   0.2973   6.0304   0.3109  281.512   6.5717  273.760   7.0668 7.752563 9.650264 
1 1 1    0   20    9 o  504.295   4.8387   20.453   0.3921   20.538   0.5505   20.366   0.5587  505.112   6.7817  502.970   6.9125 2.142334 9.683657 
1 1 1    0   20   10 o  231.897   5.9789   4.3304   0.2228   4.3706   0.3128   4.2890   0.3174  232.725   8.3640  230.519   8.5693 2.206741 11.97455 
1 1 1    0   20   11 o   57.405   13.358   0.2802   0.1209   0.2372   0.1624   0.3336   0.1811   53.726   16.881   62.514   17.391 -8.788055 24.23722 
1 1 1    0   20   12 o  118.508   7.9562   1.1460   0.1506   1.0684   0.2061   1.2349   0.2207  113.467   11.463  122.091   11.378 -8.623848 16.15107 
1 1 1    0   20   13 o  120.103   8.5221   1.1909   0.1634   1.2638   0.2188   1.0991   0.2457  122.558   11.235  112.931   13.829 9.627037 17.81767 
1 1 1    0   20   14 o   91.862   11.490   0.7400   0.1659   0.9566   0.2369   0.5314   0.2324  101.901   14.908   72.050   19.569 29.85178 24.60031 
1 1 1    0   20   15 o   63.665   14.197   0.4080   0.1415   0.0585   0.1969   0.7817   0.2036   37.118   16.490   87.893   14.951 -50.77469 22.25842 
1 1 1    0   20   16 o   55.650   15.931   0.3812   0.1497   0.1946   0.2051   0.5940   0.2190   39.460   17.203   63.478   19.547 -24.01826 26.03891 
1 1 1    0   20   17 o   30.847   13.729   0.1036   0.1371   0.1217   0.1910   0.0845   0.1969   32.162   15.010   31.042   14.717 1.120403 21.02150 
1 1 1    0   21    0 o   68.242   11.097   0.4030   0.1120   0.4030   0.1120   0.4030   0.1120   68.242   11.097   68.242   11.097 0.000000 0.000000 
1 1 1    0   21    1 o  556.063   4.1008   24.850   0.3664   25.191   0.5209   24.516   0.5156  559.807   5.7906  552.251   5.8096 7.556274 8.202579 
1 1 1    0   21    2 o  426.643   4.7418   14.630   0.3251   14.108   0.4551   15.173   0.4646  418.906   6.7603  434.433   6.6547 -15.52661 9.486112 
1 1 1    0   21    3 o  117.750   5.4143   1.1145   0.1025   1.1728   0.1439   1.0545   0.1459  120.536   7.4637  114.232   8.0005 6.304359 10.94142 
1 1 1    0   21    4 o  712.951   4.2603   40.852   0.4881   39.993   0.6831   41.750   0.6977  705.313   6.0267  720.640   6.0249 -15.32635 8.521733 
1 1 1    0   21    5 o  237.549   4.9194   4.5359   0.1878   4.4682   0.2636   4.6057   0.2676  235.723   6.9582  239.321   6.9587 -3.598557 9.840687 
1 1 1    0   21    6 o  601.823   4.2041   29.112   0.4066   29.447   0.5728   28.771   0.5772  605.181   5.8903  598.184   6.0043 6.997803 8.411167 
1 1 1    0   21    7 o  749.514   4.3499   45.159   0.5239   44.964   0.7363   45.358   0.7456  747.732   6.1280  750.989   6.1786 -3.257141 8.702144 
1 1 1    0   21    8 o  415.073   4.7777   13.853   0.3187   14.399   0.4510   13.309   0.4503  423.023   6.6348  406.683   6.8907 16.34018 9.565693 
1 1 1    0   21    9 o  306.945   5.2726   7.5798   0.2601   7.4352   0.3652   7.7286   0.3705  303.808   7.4798  309.748   7.4429 -5.940369 10.55201 
1 1 1    0   21   10 o  169.430   6.3894   2.3134   0.1740   2.3675   0.2508   2.2633   0.2415  170.888   9.1653  167.097   9.0283 3.790710 12.86518 
1 1 1    0   21   11 o   33.438   13.659   0.0357   0.1162  -0.1388   0.1566   0.2498   0.1735   29.311   13.650   55.034   17.465 -25.72343 22.16597 
1 1 1    0   21   12 f  122.797   8.1253   1.2330   0.1594   1.2222   0.2190   1.2452   0.2326  121.257   11.370  122.175   12.002 -0.9178925 16.53233 
1 1 1    0   21   13 o   64.914   14.662   0.3775   0.1493   0.5891   0.2062   0.1440   0.2166   80.566   16.481   47.525   18.914 33.04075 25.08698 
1 1 1    0   21   14 f   30.625   13.716  -0.0234   0.1392   0.0088   0.1894  -0.0612   0.2052   36.606   16.221   35.028   16.066 1.577518 22.83059 
1 1 1    0   21   15 o   73.789   14.097   0.5513   0.1611   0.4592   0.2276   0.6438   0.2280   59.308   20.072   73.119   19.167 -13.81147 27.75326 
1 1 1    0   21   16 o   50.244   16.104   0.3240   0.1472   0.5562   0.2101   0.1000   0.2063   61.305   19.189   35.258   16.149 26.04668 25.07991 
1 1 1    0   21   17 f   29.855   13.584   0.0935   0.1429   0.0972   0.2007   0.0896   0.2035   30.755   14.661   30.572   14.625 0.1834507 20.70845 
1 1 1    0   22    0 o  115.872   7.7855   1.0939   0.1435   1.0939   0.1435   1.0939   0.1435  115.872   7.7855  115.872   7.7855 0.000000 0.000000 
1 1 1    0   22    1 o  489.732   4.6068   19.276   0.3626   19.616   0.5144   18.941   0.5111  493.960   6.4805  485.389   6.5520 8.571686 9.215492 
1 1 1    0   22    2 o  302.070   4.5263   7.3336   0.2197   7.3456   0.3104   7.3215   0.3110  302.276   6.3906  301.780   6.4136 0.4960632 9.053916 
1 1 1    0   22    3 o  364.585   4.1511   10.683   0.2432   10.342   0.3482   11.007   0.3399  358.677   6.0404  370.042   5.7156 -11.36407 8.315958 
1 1 1    0   22    4 o  283.851   4.7781   6.4762   0.2180   6.2186   0.3061   6.7412   0.3104  278.098   6.8485  289.552   6.6719 -11.45389 9.561188 
1 1 1    0   22    5 o  257.444   4.5413   5.3273   0.1879   5.2603   0.2553   5.4064   0.2774  255.779   6.2121  259.294   6.6581 -3.514816 9.106084 
1 1 1    0   22    6 o  133.338   5.7319   1.4295   0.1228   1.6702   0.1794   1.2170   0.1685  143.873   7.7863  122.675   8.6035 21.19821 11.60377 
1 1 1    0   22    7 o  203.469   5.0850   3.3287   0.1663   3.3734   0.2336   3.2829   0.2367  204.762   7.0998  201.989   7.2916 2.773972 10.17721 
1 1 1    0   22    8 o  483.644   4.5943   18.809   0.3571   19.101   0.5036   18.514   0.5064  487.204   6.4319  479.639   6.5699 7.564789 9.194189 
1 1 1    0   22    9 o  468.454   5.1996   17.658   0.3914   18.073   0.5505   17.234   0.5567  473.601   7.2330  462.431   7.4911 11.16974 10.41314 
1 1 1    0   22   10 o  188.230   6.0475   2.8558   0.1829   2.8160   0.2520   2.9003   0.2660  186.637   8.4010  189.362   8.7412 -2.724960 12.12373 
1 1 1    0   22   11 o   48.953   14.675   0.2010   0.1246   0.3148   0.1703   0.0700   0.1827   60.470   16.880   42.342   17.190 18.12772 24.09218 
1 1 1    0   22   12 o  108.090   8.7488   0.9617   0.1507   1.0039   0.2064   0.9135   0.2204  109.365   11.941  103.630   13.559 5.734833 18.06696 
1 1 1    0   22   13 o  133.345   8.4412   1.4780   0.1799   1.4216   0.2502   1.5384   0.2590  128.427   12.272  133.697   12.190 -5.269943 17.29706 
1 1 1    0   22   14 o  116.598   9.9224   1.1838   0.1841   1.1272   0.2510   1.2497   0.2710  109.008   14.703  114.342   15.121 -5.334328 21.09039 
1 1 1    0   22   15 o   69.465   14.133   0.4978   0.1524   0.5043   0.2238   0.4921   0.2081   61.761   19.865   62.406   19.024 -0.6449280 27.50509 
1 1 1    0   22   16 o   31.480   13.698   0.0754   0.1295   0.1972   0.1833  -0.0460   0.1830   39.048   16.632   29.288   13.972 9.759300 21.72162 
1 1 1    0   22   17 o   33.937   17.603   1.7548   1.0501   0.0000   0.0000   1.7548   1.0501  ?   ?    33.937   17.603 0.000000 17.60279 
1 1 1    0   23    0 o  1350.97   8.3807  146.763   1.8193  146.763   1.8193  146.763   1.8193  1350.97   8.3807  1350.97   8.3807 0.000000 0.000000 
1 1 1    0   23    1 o   57.709   10.266   0.2760   0.0917   0.1222   0.1254   0.4528   0.1345   41.944   14.863   74.104   11.678 -32.15983 18.90212 
1 1 1    0   23    2 o   86.486   6.7980   0.6051   0.0937   0.6033   0.1336   0.6069   0.1315   86.032   9.8440   86.318   9.6417 -0.2859344 13.77924 
1 1 1    0   23    3 o  441.697   4.2769   15.680   0.3036   15.173   0.4236   16.216   0.4353  434.430   6.0678  449.118   6.0308 -14.68781 8.555073 
1 1 1    0   23    4 o  493.927   4.3158   19.608   0.3426   19.095   0.4813   20.135   0.4877  487.345   6.1451  500.444   6.0646 -13.09879 8.633733 
1 1 1    0   23    5 o  284.988   4.6373   6.5286   0.2124   6.6917   0.2967   6.3570   0.3042  288.474   6.3997  281.155   6.7319 7.319214 9.288392 
1 1 1    0   23    6 o  194.857   5.5847   3.0531   0.1749   3.3817   0.2480   2.7278   0.2467  205.014   7.5262  184.104   8.3376 20.91049 11.23211 
1 1 1    0   23    7 o  162.773   5.8259   2.1311   0.1524   2.0994   0.2064   2.1690   0.2259  161.487   7.9551  163.890   8.6074 -2.402969 11.72048 
1 1 1    0   23    8 o   56.619   13.167   0.2698   0.1175   0.3066   0.1627   0.2297   0.1700   60.426   16.356   53.817   17.311 6.609333 23.81578 
1 1 1    0   23    9 o   98.647   8.5224   0.7914   0.1338   1.1728   0.1854   0.3772   0.1932  120.064   9.6925   66.670   17.727 53.39450 20.20335 
1 1 1    0   23   10 o  141.947   7.5032   1.6328   0.1705   1.4963   0.2415   1.7686   0.2409  135.146   11.221  147.226   10.246 -12.08028 15.19463 
1 1 1    0   23   11 o  170.581   6.6010   2.3548   0.1809   2.2792   0.2490   2.4393   0.2634  166.983   9.3179  172.702   9.5262 -5.718201 13.32556 
1 1 1    0   23   12 o   41.075   14.219   0.1329   0.1144   0.1392   0.1576   0.1259   0.1662   44.242   16.511   43.833   16.820 0.4087906 23.56986 
1 1 1    0   23   13 o   50.864   14.538   0.2374   0.1248   0.3998   0.1719   0.0566   0.1814   65.015   16.443   39.301   16.634 25.71424 23.38926 
1 1 1    0   23   14 o  110.331   9.6177   1.0650   0.1688   1.1342   0.2393   0.9964   0.2382  109.247   13.951  101.026   15.136 8.221008 20.58478 
1 1 1    0   23   15 o   33.556   14.129   0.0812   0.1298   0.1094   0.1794   0.0502   0.1879   37.273   16.171   34.932   15.767 2.341331 22.58480 
1 1 1    0   23   16 o   38.287   15.255   0.1840   0.1411   0.0441   0.1976   0.3293   0.2014   32.384   15.164   45.141   18.145 -12.75661 23.64682 
1 1 1    0   24    0 o  761.827   6.1631   46.661   0.7544   46.661   0.7544   46.661   0.7544  761.827   6.1631  761.827   6.1631 0.000000 0.000000 
1 1 1    0   24    1 o  235.878   4.6653   4.4719   0.1768   4.4834   0.2502   4.4605   0.2499  236.143   6.5941  235.540   6.6033 0.6031036 9.331975 
1 1 1    0   24    2 o   92.457   6.7456   0.6910   0.0995   0.8107   0.1430   0.5784   0.1386   99.983   8.9951   84.128   10.483 15.85563 13.81290 
1 1 1    0   24    3 o   91.332   7.0215   0.6747   0.1023   0.8434   0.1491   0.5249   0.1405  101.968   9.1983   79.966   11.246 22.00214 14.52889 
1 1 1    0   24    4 o  582.387   4.1922   27.261   0.3923   27.172   0.5530   27.351   0.5567  581.343   5.9199  583.255   5.9392 -1.911743 8.385724 
1 1 1    0   24    5 o  510.600   4.5081   20.957   0.3699   20.797   0.5139   21.129   0.5329  508.539   6.2881  512.574   6.4694 -4.034882 9.021779 
1 1 1    0   24    6 o   34.126   13.477   0.0513   0.1092   0.1069   0.1490  -0.0131   0.1605   42.548   16.019   35.896   15.432 6.652786 22.24335 
1 1 1    0   24    7 o  178.889   6.3184   2.5749   0.1816   2.6955   0.2614   2.4623   0.2526  182.902   8.8920  174.570   9.0357 8.331558 12.67721 
1 1 1    0   24    8 o  244.550   5.7119   4.8133   0.2245   4.7692   0.3109   4.8614   0.3244  243.234   7.9545  245.548   8.2214 -2.313461 11.43963 
1 1 1    0   24    9 o  142.267   7.7232   1.6386   0.1759   1.7402   0.2380   1.5163   0.2611  146.229   10.194  136.089   12.064 10.14005 15.79383 
1 1 1    0   24   10 o  154.973   7.0540   1.9413   0.1757   1.9782   0.2568   1.9089   0.2408  155.577   10.332  152.936   9.8505 2.641174 14.27533 
1 1 1    0   24   11 o  216.728   6.2700   3.8029   0.2184   3.5068   0.3118   4.0881   0.3059  207.154   9.3657  223.997   8.4995 -16.84317 12.64743 
1 1 1    0   24   12 o   67.058   11.905   0.3882   0.1236   0.3478   0.1677   0.4362   0.1828   61.878   16.547   69.273   16.633 -7.394512 23.46184 
1 1 1    0   24   13 o  129.012   8.7682   1.4041   0.1807   1.6465   0.2638   1.1898   0.2480  136.889   12.118  114.892   13.704 21.99684 18.29333 
1 1 1    0   24   14 o   43.824   16.139   0.1896   0.1496   0.0974   0.2082   0.2882   0.2152   40.113   17.409   50.741   19.218 -10.62846 25.93092 
1 1 1    0   24   15 o   37.351   14.952   0.1357   0.1361   0.2101   0.1969   0.0677   0.1884   42.617   17.632   35.469   15.917 7.148621 23.75407 
1 1 1    0   24   16 f   42.253   16.250   0.2587   0.1553   0.3791   0.2328   0.1620   0.2086   44.646   18.867   35.987   16.388 8.658268 24.99056 
1 1 1    0   25    0 o  569.273   6.3525   26.061   0.5810   26.061   0.5810   26.061   0.5810  569.273   6.3525  569.273   6.3525 0.000000 0.000000 
1 1 1    0   25    1 o  111.541   6.5932   1.0038   0.1177   0.9348   0.1620   1.0810   0.1712  107.366   9.4863  115.537   9.2978 -8.171021 13.28301 
1 1 1    0   25    2 o  865.483   4.4487   60.206   0.6187   60.339   0.8768   60.074   0.8733  866.297   6.2982  864.393   6.2868 1.904480 8.898965 
1 1 1    0   25    3 o  224.302   4.6451   4.0441   0.1674   4.0289   0.2362   4.0594   0.2374  223.837   6.5665  224.684   6.5743 -0.8467255 9.291993 
1 1 1    0   25    4 o  233.755   4.7547   4.3924   0.1786   4.3415   0.2517   4.4441   0.2535  232.340   6.7419  235.071   6.7095 -2.731461 9.511639 
1 1 1    0   25    5 o  489.997   4.3749   19.301   0.3445   19.354   0.4859   19.247   0.4884  490.559   6.1643  489.194   6.2130 1.365143 8.752101 
1 1 1    0   25    6 o  119.861   7.5188   1.1609   0.1441   1.1183   0.1990   1.2079   0.2089  117.287   10.676  121.914   10.774 -4.627251 15.16706 
1 1 1    0   25    7 o  245.155   5.8907   4.8363   0.2321   4.9442   0.3319   4.7331   0.3246  247.689   8.3386  242.344   8.3354 5.345337 11.79032 
1 1 1    0   25    8 o   39.521   14.277   0.1061   0.1163   0.0195   0.1593   0.2049   0.1701   37.456   15.706   51.602   17.354 -14.14643 23.40625 
1 1 1    0   25    9 o   42.209   14.657   0.1319   0.1216   0.0398   0.1647   0.2423   0.1802   39.085   16.143   54.865   17.839 -15.78014 24.05921 
1 1 1    0   25   10 o  207.518   6.5517   3.4813   0.2185   3.8982   0.3124   3.0823   0.3057  219.036   8.8758  194.288   9.8220 24.74776 13.23826 
1 1 1    0   25   11 o  123.748   8.1746   1.2548   0.1616   0.8870   0.2310   1.6080   0.2263  101.714   14.545  139.445   10.169 -37.73081 17.74711 
1 1 1    0   25   12 o   33.622   13.957   0.0392   0.1240   0.0232   0.1802   0.0535   0.1708   38.005   16.347   38.848   16.275 -0.8426552 23.06683 
1 1 1    0   25   13 o   95.887   9.8482   0.7944   0.1496   0.7500   0.2064   0.8435   0.2171   89.356   14.902   95.034   14.687 -5.678001 20.92338 
1 1 1    0   25   14 o   28.220   12.881  -0.0324   0.1298  -0.3092   0.1708   0.3468   0.1998   23.878   11.832   54.471   18.799 -30.59359 22.21243 
1 1 1    0   25   15 o   45.520   15.516   0.2388   0.1360   0.3982   0.1940   0.0847   0.1908   54.757   18.530   36.030   16.103 18.72677 24.54963 
1 1 1    0   25   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   26    0 o  295.046   6.2170   7.0077   0.2945   7.0077   0.2945   7.0077   0.2945  295.046   6.2170  295.046   6.2170 0.000000 0.000000 
1 1 1    0   26    1 o   58.675   10.389   0.2854   0.0944   0.2875   0.1351   0.2834   0.1319   58.554   14.450   58.138   14.229 0.4161758 20.27971 
1 1 1    0   26    2 o  524.877   4.2834   22.144   0.3613   22.005   0.5034   22.291   0.5188  523.142   5.9883  526.528   6.1316 -3.385498 8.570678 
1 1 1    0   26    3 o  267.240   4.6183   5.7409   0.1983   5.6948   0.2816   5.7862   0.2794  266.105   6.5846  268.236   6.4820 -2.130371 9.239793 
1 1 1    0   26    4 f  170.020   5.3795   2.3243   0.1470   2.2045   0.2079   2.4439   0.2078  165.518   7.8168  174.287   7.4197 -8.769104 10.77748 
1 1 1    0   26    5 o  412.878   4.8080   13.706   0.3190   13.768   0.4807   13.658   0.4265  413.626   7.2316  412.037   6.4406 1.589508 9.683923 
1 1 1    0   26    6 o  229.105   6.1759   4.2236   0.2274   3.8769   0.3240   4.5602   0.3192  219.306   9.1924  237.916   8.3491 -18.60954 12.41801 
1 1 1    0   26    7 o  229.498   5.6073   4.2390   0.2068   4.1289   0.2925   4.3491   0.2925  226.300   8.0420  232.275   7.8351 -5.975601 11.22780 
1 1 1    0   26    8 o  251.549   5.5060   5.0959   0.2226   5.2337   0.3126   4.9542   0.3170  254.656   7.6380  247.716   7.9636 6.940430 11.03437 
1 1 1    0   26    9 o  203.468   6.1201   3.3403   0.2001   3.6514   0.2799   3.0149   0.2862  212.383   8.2005  192.795   9.2384 19.58795 12.35300 
1 1 1    0   26   10 o  133.977   7.6292   1.4613   0.1636   1.5472   0.2264   1.3675   0.2365  137.138   10.352  128.498   11.580 8.640396 15.53216 
1 1 1    0   26   11 o   72.855   12.239   0.4551   0.1382   0.3239   0.1853   0.6196   0.2074   60.090   17.873   83.664   16.013 -23.57421 23.99698 
1 1 1    0   26   12 o   38.124   15.233   0.0856   0.1410   0.3143   0.1977  -0.1515   0.2013   57.504   18.685   32.513   15.249 24.99105 24.11739 
1 1 1    0   26   13 o   80.538   12.556   0.5931   0.1572   0.3989   0.2011   0.8980   0.2521   61.253   18.711   94.846   17.170 -33.59223 25.39475 
1 1 1    0   26   14 o   67.199   13.452   0.4439   0.1402   0.6529   0.1959   0.2247   0.2007   79.017   15.979   45.816   18.215 33.20164 24.23021 
1 1 1    0   26   15 o   53.260   16.012   0.3396   0.1481   0.3216   0.2011   0.3610   0.2190   47.933   18.475   49.489   19.221 -1.555855 26.66048 
1 1 1    0   27    0 o  554.263   6.0213   24.708   0.5362   24.708   0.5362   24.708   0.5362  554.263   6.0213  554.263   6.0213 0.000000 0.000000 
1 1 1    0   27    1 o  659.146   4.2738   34.923   0.4527   35.093   0.6429   34.755   0.6375  660.625   6.0563  657.442   6.0341 3.183044 8.549226 
1 1 1    0   27    2 o  784.785   4.4477   49.508   0.5609   49.768   0.7746   49.220   0.8134  786.695   6.1270  782.313   6.4699 4.382019 8.910632 
1 1 1    0   27    3 o  653.086   4.6956   34.289   0.4928   34.585   0.6783   33.959   0.7172  655.740   6.4365  649.728   6.8695 6.012329 9.413726 
1 1 1    0   27    4 o  275.543   5.0392   6.1049   0.2231   5.8772   0.2974   6.3985   0.3376  270.270   6.8466  281.967   7.4499 -11.69733 10.11817 
1 1 1    0   27    5 o  212.013   5.8905   3.6162   0.2007   3.5693   0.2634   3.6812   0.3099  210.534   7.7850  213.728   9.0225 -3.194305 11.91687 
1 1 1    0   27    6 f  388.084   5.2989   12.117   0.3305   12.678   0.4427   11.412   0.4966  396.763   6.9433  376.273   8.2133 20.49011 10.75487 
1 1 1    0   27    7 o  381.852   6.3651   11.747   0.3906   11.498   0.5050   12.117   0.6162  377.437   8.3259  387.099   9.9053 -9.661346 12.93966 
1 1 1    0   27    8 o   83.709   9.8203   0.5755   0.1296   0.4136   0.1620   0.8634   0.2160   69.766   14.902  101.973   13.513 -32.20645 20.11607 
1 1 1    0   27    9 o  117.652   7.4197   1.1248   0.1396   1.1505   0.1923   1.0961   0.2029  118.415   10.205  115.348   11.081 3.066528 15.06415 
1 1 1    0   27   10 f  136.195   7.7382   1.5139   0.1687   1.9778   0.2375   1.0418   0.2396  155.121   9.5737  110.943   13.731 44.17781 16.73931 
1 1 1    0   27   11 o   50.335   14.688   0.2242   0.1262   0.4361   0.1930   0.0661   0.1667   68.882   17.423   39.567   16.283 29.31491 23.84730 
1 1 1    0   27   12 o   42.285   14.987   0.1518   0.1275   0.1400   0.1705   0.1667   0.1922   43.370   16.927   46.149   17.982 -2.779236 24.69538 
1 1 1    0   27   13 o   81.286   11.204   0.5940   0.1425   0.7407   0.2057   0.4588   0.1975   87.290   15.219   65.666   18.121 21.62487 23.66430 
1 1 1    0   27   14 o   30.557   13.553   0.0141   0.1325  -0.0114   0.1811   0.0433   0.1943   33.088   15.145   36.125   16.191 -3.037189 22.17085 
1 1 1    0   27   15 o   30.877   13.850   0.0438   0.1425   0.0670   0.1909   0.0147   0.2140   34.010   15.562   33.097   15.586 0.9134102 22.02497 
1 1 1    0   28    0 o   28.226   17.341   0.0513   0.1521   0.0513   0.1521   0.0513   0.1521   28.226   17.341   28.226   17.341 0.000000 0.000000 
1 1 1    0   28    1 o  389.891   4.9812   12.222   0.3121   12.305   0.4428   12.140   0.4400  391.088   7.0450  388.465   7.0484 2.623352 9.965549 
1 1 1    0   28    2 o  235.429   5.0679   4.4566   0.1917   4.3055   0.2736   4.6024   0.2688  231.316   7.3595  239.176   6.9937 -7.860077 10.15251 
1 1 1    0   28    3 o  248.896   5.1568   4.9816   0.2063   4.8460   0.2922   5.1161   0.2911  245.381   7.4110  252.138   7.1856 -6.756668 10.32260 
1 1 1    0   28    4 o  197.868   5.5304   3.1493   0.1759   2.8569   0.2438   3.4666   0.2539  188.343   8.0535  207.495   7.6159 -19.15219 11.08424 
1 1 1    0   28    5 o  207.490   5.2844   3.4636   0.1762   3.5702   0.2518   3.3612   0.2466  210.531   7.4428  204.270   7.5137 6.260956 10.57598 
1 1 1    0   28    6 o  308.267   5.1933   7.6475   0.2573   7.6794   0.3664   7.6165   0.3613  308.660   7.3862  307.402   7.3148 1.257782 10.39528 
1 1 1    0   28    7 o  205.411   5.8330   3.3993   0.1925   3.4576   0.2707   3.3396   0.2739  206.902   8.1409  203.310   8.3848 3.591766 11.68676 
1 1 1    0   28    8 o  245.579   5.7099   4.8632   0.2253   4.9277   0.3254   4.8039   0.3123  246.730   8.2072  243.660   7.9770 3.070129 11.44512 
1 1 1    0   28    9 o  131.572   6.9260   1.4057   0.1459   1.4682   0.2031   1.3390   0.2098  133.864   9.5035  127.586   10.320 6.278709 14.02954 
1 1 1    0   28   10 o   59.107   13.563   0.3049   0.1261   0.3377   0.1712   0.2660   0.1864   61.546   16.830   55.565   18.146 5.981518 24.74960 
1 1 1    0   28   11 o   84.312   10.963   0.6078   0.1450   0.8483   0.2091   0.3849   0.2013   98.358   13.592   63.770   18.538 34.58762 22.98667 
1 1 1    0   28   12 o   90.797   10.652   0.7172   0.1525   0.7400   0.2102   0.6919   0.2215   88.908   15.262   84.595   16.883 4.312569 22.75907 
1 1 1    0   28   13 o   81.231   11.414   0.5982   0.1449   0.6204   0.2027   0.5749   0.2072   78.008   16.676   73.958   17.672 4.049675 24.29733 
1 1 1    0   28   14 o   79.694   11.760   0.6034   0.1461   0.7353   0.2064   0.4711   0.2068   82.919   16.071   61.830   18.987 21.08867 24.87478 
1 1 1    0   29    0 o  123.706   9.4262   1.2539   0.1849   1.2539   0.1849   1.2539   0.1849  123.706   9.4262  123.706   9.4262 0.000000 0.000000 
1 1 1    0   29    1 o  238.739   4.9019   4.5830   0.1881   4.5618   0.2664   4.6041   0.2655  238.093   6.9633  239.199   6.9070 -1.105316 9.807848 
1 1 1    0   29    2 o  168.128   5.7135   2.2737   0.1544   2.4663   0.2293   2.1141   0.2088  175.003   8.1533  162.031   8.0175 12.97147 11.43493 
1 1 1    0   29    3 o  353.577   4.6385   10.053   0.2636   9.9703   0.3738   10.135   0.3716  351.966   6.6090  354.874   6.5170 -2.907745 9.281653 
1 1 1    0   29    4 o  262.836   5.5280   5.5584   0.2335   5.5718   0.3294   5.5449   0.3310  262.973   7.7947  262.333   7.8521 0.6398010 11.06401 
1 1 1    0   29    5 o  281.230   5.5102   6.3656   0.2490   6.1536   0.3537   6.5740   0.3507  276.252   7.9679  285.573   7.6410 -9.320496 11.03953 
1 1 1    0   29    6 o  143.529   6.5785   1.6604   0.1517   1.9089   0.2172   1.4237   0.2120  153.454   8.8472  132.261   10.050 21.19225 13.38969 
1 1 1    0   29    7 o   96.041   8.1443   0.7511   0.1245   0.8160   0.1779   0.6887   0.1743   99.547   11.321   91.162   12.207 8.385361 16.64891 
1 1 1    0   29    8 o  162.043   6.1820   2.1208   0.1610   2.2161   0.2268   2.0241   0.2285  165.032   8.5828  157.586   9.0611 7.445923 12.48072 
1 1 1    0   29    9 o  171.598   6.2428   2.3849   0.1721   2.5089   0.2435   2.2611   0.2434  175.365   8.6419  166.088   9.1538 9.277115 12.58868 
1 1 1    0   29   10 o   55.312   14.148   0.2709   0.1263   0.3863   0.1708   0.1318   0.1875   65.429   16.301   45.404   17.744 20.02458 24.09473 
1 1 1    0   29   11 o   35.374   14.005   0.0738   0.1182  -0.0835   0.1599   0.2632   0.1755   30.769   14.138   53.350   17.618 -22.58124 22.58918 
1 1 1    0   29   12 o   56.817   14.384   0.3062   0.1315   0.3192   0.1919   0.2948   0.1805   56.059   18.418   54.282   17.863 1.777821 25.65733 
1 1 1    0   29   13 o   35.200   14.551   0.0764   0.1339   0.0708   0.1916   0.0817   0.1873   38.452   16.695   38.752   16.667 -0.2995911 23.59066 
1 1 1    0   29   14 o   35.920   14.625   0.1131   0.1327   0.1281   0.1814   0.0958   0.1948   38.403   16.455   37.294   16.492 1.109352 23.29671 
1 1 1    0   30    0 o  259.587   6.9049   5.4353   0.2876   5.4353   0.2876   5.4353   0.2876  259.587   6.9049  259.587   6.9049 0.000000 0.000000 
1 1 1    0   30    1 o  464.623   4.7592   17.361   0.3553   17.535   0.5063   17.192   0.4988  466.730   6.7503  462.156   6.7168 4.574249 9.522691 
1 1 1    0   30    2 o  413.448   4.8240   13.748   0.3205   13.254   0.4524   14.246   0.4541  405.737   6.9390  420.671   6.7175 -14.93335 9.657859 
1 1 1    0   30    3 o  187.408   5.6915   2.8264   0.1714   2.5970   0.2427   3.0548   0.2422  179.480   8.4132  194.705   7.7393 -15.22545 11.43148 
1 1 1    0   30    4 o  239.461   5.2177   4.6144   0.2008   4.4650   0.2891   4.7536   0.2791  235.349   7.6432  242.886   7.1506 -7.537155 10.46661 
1 1 1    0   30    5 o  235.565   5.6001   4.4682   0.2120   4.3570   0.3118   4.5638   0.2891  232.311   8.3522  237.861   7.5630 -5.549896 11.26754 
1 1 1    0   30    6 o   98.088   8.7384   0.7843   0.1363   0.8171   0.1880   0.7479   0.1978   99.526   12.000   94.858   13.347 4.668236 17.94839 
1 1 1    0   30    7 o  153.202   6.5029   1.8954   0.1601   1.8183   0.2264   1.9724   0.2264  149.342   9.4841  155.656   9.0903 -6.313156 13.13701 
1 1 1    0   30    8 o  117.146   7.7412   1.1187   0.1449   1.1708   0.2135   1.0742   0.1973  118.916   11.311  113.980   10.904 4.935699 15.71090 
1 1 1    0   30    9 o   39.701   14.229   0.1168   0.1153   0.0758   0.1658   0.1552   0.1604   40.586   16.409   45.808   16.732 -5.222054 23.43603 
1 1 1    0   30   10 o   74.030   12.190   0.4750   0.1400   0.4725   0.1830   0.4783   0.2172   72.010   16.208   71.280   18.723 0.7295456 24.76348 
1 1 1    0   30   11 o   41.075   15.553   0.1287   0.1409   0.1658   0.1998   0.0920   0.1988   46.574   18.283   42.256   17.619 4.317749 25.39070 
1 1 1    0   30   12 f   30.797   13.486   0.0041   0.1273   0.1484   0.1776  -0.1483   0.1826   43.283   17.159   29.978   14.201 13.30447 22.27321 
1 1 1    0   30   13 o   32.479   14.101   0.0335   0.1366  -0.1834   0.1862   0.2866   0.2011   28.438   13.704   50.780   18.710 -22.34207 23.19190 
1 1 1    0   31    0 o  225.272   7.2102   4.1002   0.2604   4.1002   0.2604   4.1002   0.2604  225.272   7.2102  225.272   7.2102 0.000000 0.000000 
1 1 1    0   31    1 o  132.836   6.3261   1.4206   0.1350   1.3478   0.1970   1.4851   0.1855  128.873   9.5812  135.441   8.5655 -6.567886 12.85170 
1 1 1    0   31    2 o  460.789   4.7578   17.081   0.3523   17.031   0.5260   17.121   0.4744  459.785   7.1195  461.106   6.4026 -1.320709 9.574968 
1 1 1    0   31    3 o  219.566   5.3492   3.8801   0.1887   3.7136   0.2755   4.0274   0.2591  214.581   7.9892  223.541   7.2128 -8.959900 10.76341 
1 1 1    0   31    4 o  134.990   6.6851   1.4686   0.1450   1.3309   0.2080   1.5990   0.2023  127.841   10.210  140.392   9.0141 -12.55032 13.61972 
1 1 1    0   31    5 o   35.650   14.206   0.0543   0.1223  -0.0100   0.1688   0.1254   0.1776   36.735   15.810   45.890   17.439 -9.155071 23.53890 
1 1 1    0   31    6 o  176.541   5.8160   2.5136   0.1650   2.3458   0.2304   2.6901   0.2364  170.201   8.4248  182.323   8.0677 -12.12161 11.66467 
1 1 1    0   31    7 o  108.127   7.6543   0.9523   0.1321   0.9068   0.1831   1.0019   0.1909  104.725   11.044  110.164   10.930 -5.439392 15.53822 
1 1 1    0   31    8 o  113.658   7.5517   1.0551   0.1371   0.9152   0.1918   1.2014   0.1962  104.649   11.600  120.534   10.225 -15.88457 15.46316 
1 1 1    0   31    9 f   53.722   13.795   0.2544   0.1197   0.3346   0.1743   0.1827   0.1647   60.870   17.106   47.844   17.025 13.02608 24.13411 
1 1 1    0   31   10 o   75.648   12.849   0.5031   0.1506   0.6115   0.2042   0.3738   0.2231   81.721   16.120   62.431   19.804 19.29093 25.53533 
1 1 1    0   31   11 o   62.420   14.300   0.3611   0.1404   0.4561   0.1941   0.2570   0.2032   68.247   17.591   52.380   18.879 15.86688 25.80433 
1 1 1    0   31   12 f   30.587   13.612  -0.0115   0.1347   0.0566   0.1816  -0.0948   0.2009   38.008   16.379   33.214   15.465 4.793869 22.52610 
1 1 1    0   31   13 o   26.682   13.020  -0.2264   0.1825  -0.4056   0.2657  -0.0664   0.2511   29.469   14.630   35.723   16.841 -6.253857 22.30812 
1 1 1    0   32    0 o  161.826   8.0804   2.1283   0.2089   2.1283   0.2089   2.1283   0.2089  161.826   8.0804  161.826   8.0804 0.000000 0.000000 
1 1 1    0   32    1 o  120.351   6.6665   1.1705   0.1284   1.2180   0.1838   1.1253   0.1795  122.431   9.4168  117.632   9.5778 4.798965 13.43170 
1 1 1    0   32    2 f  209.066   5.2942   3.5184   0.1779   3.7179   0.2576   3.3368   0.2459  214.716   7.4668  203.407   7.5216 11.30847 10.59843 
1 1 1    0   32    3 o  175.523   6.2388   2.4825   0.1760   2.1844   0.2387   2.8371   0.2604  164.137   9.0868  187.395   8.6467 -23.25847 12.54332 
1 1 1    0   32    4 o  327.508   5.2172   8.6388   0.2746   8.6217   0.4011   8.6539   0.3767  326.743   7.6392  327.454   7.1583 -0.7104797 10.46894 
1 1 1    0   32    5 o   63.663   13.342   0.3438   0.1321   0.1639   0.1669   0.6457   0.2162   47.822   17.125   87.172   16.026 -39.34962 23.45460 
1 1 1    0   32    6 o  164.135   6.9754   2.1794   0.1840   2.2828   0.2455   2.0470   0.2779  167.328   9.1637  157.905   11.022 9.423340 14.33383 
1 1 1    0   32    7 o   87.639   9.0781   0.6331   0.1260   0.8621   0.1778   0.4023   0.1786  101.858   11.041   67.737   16.545 34.12049 19.89088 
1 1 1    0   32    8 o   37.210   14.433   0.0810   0.1234   0.3200   0.1666  -0.2088   0.1835   59.993   16.681   29.672   14.109 30.32026 21.84780 
1 1 1    0   32    9 o   60.369   13.868   0.3239   0.1317   0.3541   0.1828   0.2914   0.1900   62.022   17.550   56.794   18.303 5.227825 25.35783 
1 1 1    0   32   10 o  122.536   8.0874   1.2484   0.1584   1.4759   0.2194   1.0013   0.2287  131.839   10.443  106.397   13.697 25.44128 17.22372 
1 1 1    0   32   11 o   81.327   11.039   0.5780   0.1405   0.4522   0.1870   0.7414   0.2131   68.089   17.108   89.137   15.436 -21.04839 23.04260 
1 1 1    0   32   12 o   37.818   15.197   0.1029   0.1412   0.1629   0.1915   0.0315   0.2091   43.938   17.682   38.189   16.978 5.749195 24.51350 
1 1 1    0   33    0 o  109.709   10.972   1.0050   0.1890   1.0050   0.1890   1.0050   0.1890  109.709   10.972  109.709   10.972 0.000000 0.000000 
1 1 1    0   33    1 o  189.244   5.7284   2.8849   0.1742   3.0183   0.2646   2.7828   0.2314  193.272   8.5197  185.669   7.7569 7.603561 11.52195 
1 1 1    0   33    2 o   59.816   12.387   0.3017   0.1152   0.2165   0.1681   0.3769   0.1581   52.316   17.241   66.578   15.119 -14.26187 22.93135 
1 1 1    0   33    3 o   96.025   8.8593   0.7525   0.1352   0.7324   0.1941   0.7715   0.1883   93.829   13.242   96.527   12.430 -2.698784 18.16154 
1 1 1    0   33    4 o   61.903   11.961   0.3230   0.1147   0.2555   0.1617   0.3913   0.1627   55.274   16.751   67.619   15.326 -12.34503 22.70446 
1 1 1    0   33    5 o   76.103   9.9409   0.4794   0.1187   0.4544   0.1635   0.5071   0.1725   72.968   14.453   77.181   14.441 -4.213402 20.43137 
1 1 1    0   33    6 o  168.569   6.8194   2.3020   0.1847   2.5099   0.2768   2.1349   0.2481  174.969   9.8843  161.419   9.6064 13.55006 13.78340 
1 1 1    0   33    7 o  118.272   7.3571   1.1423   0.1391   1.1356   0.1932   1.1495   0.2006  117.003   10.382  117.597   10.731 -0.5942307 14.93159 
1 1 1    0   33    8 o   63.784   12.761   0.3538   0.1262   0.2346   0.1692   0.5034   0.1896   52.217   17.302   74.966   16.208 -22.74894 23.70785 
1 1 1    0   33    9 o   55.464   14.544   0.2773   0.1312   0.1511   0.1839   0.4083   0.1873   45.902   17.672   66.222   17.381 -20.32036 24.78758 
1 1 1    0   33   10 o   41.343   15.236   0.1344   0.1334   0.0256   0.1957   0.2289   0.1823   38.934   16.889   50.658   17.922 -11.72400 24.62597 
1 1 1    0   33   11 o   50.702   14.922   0.2437   0.1297   0.3326   0.1851   0.1578   0.1819   57.567   18.008   44.488   17.451 13.07949 25.07643 
1 1 1    0   34    0 o   59.802   19.494   0.3756   0.1659   0.3756   0.1659   0.3756   0.1659   59.802   19.494   59.802   19.494 0.000000 0.000000 
1 1 1    0   34    1 o  185.513   6.0750   2.7755   0.1811   2.8993   0.2607   2.6600   0.2518  189.259   8.5714  181.269   8.6437 7.989685 12.17302 
1 1 1    0   34    2 o  228.566   5.6350   4.2120   0.2070   4.2936   0.3048   4.1423   0.2819  230.320   8.2358  226.321   7.7516 3.999588 11.31002 
1 1 1    0   34    3 o  159.451   6.1814   2.0523   0.1584   2.0915   0.2236   2.0129   0.2244  160.371   8.7076  157.274   8.9166 3.096481 12.46308 
1 1 1    0   34    4 o  102.387   8.2129   0.8557   0.1340   0.7638   0.1912   0.9444   0.1878   95.614   12.762  106.937   11.092 -11.32269 16.90880 
1 1 1    0   34    5 o  167.039   6.5262   2.2584   0.1752   2.2804   0.2516   2.2378   0.2440  166.934   9.4181  165.428   9.2167 1.505997 13.17756 
1 1 1    0   34    6 o   38.057   14.126   0.0975   0.1151  -0.0552   0.1620   0.2529   0.1634   33.177   14.833   54.315   16.913 -21.13812 22.49584 
1 1 1    0   34    7 o   44.683   14.235   0.1681   0.1152   0.2057   0.1625   0.1301   0.1633   49.837   16.958   43.981   16.718 5.855793 23.81331 
1 1 1    0   34    8 o  121.638   7.8284   1.2183   0.1522   1.5268   0.2270   0.9665   0.2051  134.948   10.554  106.416   12.217 28.53154 16.14402 
1 1 1    0   34    9 o   42.067   14.629   0.1455   0.1211   0.2200   0.1763   0.0789   0.1667   50.409   17.642   39.977   16.346 10.43185 24.05075 
1 1 1    0   34   10 f   44.737   15.795   0.1723   0.1415   0.3486   0.2017   0.0013   0.1986   59.690   18.822   37.846   16.699 21.84391 25.16178 
1 1 1    0   34   11 o   56.353   21.247   0.3419   0.2623   0.6067   0.3489  -0.0025   0.3978   69.291   24.765   46.918   21.818 22.37262 33.00463 
1 1 1    0   35    0 f  555.524   6.9178   24.989   0.6174   24.989   0.6174   24.989   0.6174  555.524   6.9178  555.524   6.9178 0.000000 0.000000 
1 1 1    0   35    1 o  221.566   5.1918   3.9582   0.1849   3.7128   0.2604   4.2076   0.2625  214.171   7.5652  228.084   7.1616 -13.91301 10.41729 
1 1 1    0   35    2 o   37.999   13.447   0.1046   0.1026   0.0515   0.1433   0.1603   0.1470   37.461   15.219   46.135   16.112 -8.673878 22.16331 
1 1 1    0   35    3 o  211.162   6.6258   3.6068   0.2248   4.0942   0.3385   3.2220   0.3008  224.225   9.3949  198.908   9.4089 25.31682 13.29636 
1 1 1    0   35    4 o   85.886   9.7779   0.6100   0.1325   0.5250   0.1967   0.6808   0.1794   77.726   16.269   89.949   12.770 -12.22247 20.68205 
1 1 1    0   35    5 o   74.968   9.8268   0.4680   0.1155   0.4079   0.1628   0.5291   0.1640   68.384   15.204   78.689   13.456 -10.30540 20.30299 
1 1 1    0   35    6 o   45.721   14.610   0.1753   0.1212   0.2462   0.1846   0.1216   0.1607   54.011   18.078   43.321   16.560 10.68958 24.51651 
1 1 1    0   35    7 o  113.732   7.6278   1.0621   0.1386   1.1277   0.1962   0.9967   0.1958  116.066   10.639  108.748   11.373 7.317848 15.57300 
1 1 1    0   35    8 o   40.055   14.514   0.1216   0.1203   0.0287   0.1650   0.2272   0.1758   37.162   15.802   51.391   17.640 -14.22884 23.68311 
1 1 1    0   35    9 o   79.547   10.908   0.5434   0.1358   0.4268   0.1928   0.6581   0.1912   67.150   17.641   85.794   14.376 -18.64359 22.75666 
1 1 1    0   35   10 o   43.970   15.370   0.1703   0.1338   0.3899   0.1897  -0.0468   0.1887   62.681   17.931   34.616   15.695 28.06408 23.82944 
1 1 1    0   36    0 o   36.720   18.836   0.1707   0.1412   0.1707   0.1412   0.1707   0.1412   36.720   18.836   36.720   18.836 0.000000 0.000000 
1 1 1    0   36    1 o  132.052   6.3920   1.4102   0.1356   1.2424   0.1929   1.5746   0.1908  123.025   9.8379  138.915   8.5893 -15.89045 13.05986 
1 1 1    0   36    2 o  143.922   6.8958   1.6777   0.1595   1.7092   0.2212   1.6436   0.2301  144.430   9.5854  141.437   10.194 2.993454 13.99290 
1 1 1    0   36    3 o  105.138   7.9007   0.9033   0.1325   0.7806   0.1898   1.0201   0.1851   96.434   12.543  111.084   10.494 -14.65036 16.35391 
1 1 1    0   36    4 o  153.733   7.5372   1.9214   0.1862   2.0983   0.2726   1.7667   0.2549  159.377   10.706  146.094   10.939 13.28336 15.30587 
1 1 1    0   36    5 o   36.952   13.764   0.0914   0.1094   0.3469   0.1644  -0.1118   0.1466   62.620   16.213   28.792   13.339 33.82726 20.99483 
1 1 1    0   36    6 o  109.946   7.8381   0.9924   0.1376   0.9423   0.1992   1.0382   0.1903  105.649   11.941  111.442   10.758 -5.792130 16.07226 
1 1 1    0   36    7 o   45.923   14.305   0.1814   0.1169   0.0398   0.1647   0.3251   0.1660   37.972   15.949   60.011   16.632 -22.03955 23.04369 
1 1 1    0   36    8 o   80.620   10.979   0.5549   0.1385   0.5988   0.1962   0.5113   0.1956   81.582   15.536   74.636   16.724 6.946411 22.82635 
1 1 1    0   36    9 o   55.199   15.349   0.2830   0.1411   0.4927   0.2103   0.1112   0.1903   71.265   18.275   43.041   17.516 28.22332 25.31396 
1 1 1    0   37    0 o   99.110   13.364   0.8626   0.2020   0.8626   0.2020   0.8626   0.2020   99.110   13.364   99.110   13.364 0.000000 0.000000 
1 1 1    0   37    1 o   59.907   13.072   0.3084   0.1223   0.4837   0.1702   0.1210   0.1759   74.931   14.657   44.773   17.271 30.15771 22.65256 
1 1 1    0   37    2 o  173.194   6.9189   2.4327   0.1926   2.2069   0.2682   2.6730   0.2766  163.755   10.244  180.542   9.5692 -16.78716 14.01807 
1 1 1    0   37    3 o   57.763   12.243   0.2863   0.1101   0.3567   0.1587   0.2209   0.1529   63.810   15.608   51.255   16.410 12.55440 22.64750 
1 1 1    0   37    4 o   85.538   9.5226   0.6070   0.1287   0.4700   0.1783   0.7559   0.1858   73.212   15.633   94.567   12.538 -21.35492 20.04000 
1 1 1    0   37    5 o  116.296   7.3392   1.1058   0.1365   1.0960   0.1967   1.1149   0.1895  114.636   10.803  115.827   10.288 -1.190819 14.91774 
1 1 1    0   37    6 o   61.326   12.366   0.3256   0.1177   0.2322   0.1675   0.4164   0.1653   52.108   17.213   68.485   15.395 -16.37666 23.09272 
1 1 1    0   37    7 o   56.848   13.346   0.2856   0.1198   0.2620   0.1689   0.3095   0.1700   54.237   17.237   58.376   17.054 -4.139484 24.24777 
1 1 1    0   37    8 o   43.224   14.865   0.1571   0.1249   0.3042   0.1743   0.0022   0.1790   57.136   17.414   36.683   16.029 20.45385 23.66755 
1 1 1    0   38    0 o   38.892   19.641   0.1990   0.1522   0.1990   0.1522   0.1990   0.1522   38.892   19.641   38.892   19.641 0.000000 0.000000 
1 1 1    0   38    1 o   91.578   8.7594   0.6904   0.1273   0.7039   0.1756   0.6754   0.1849   91.465   12.258   89.214   13.302 2.251404 18.08849 
1 1 1    0   38    2 o  117.321   7.3601   1.1228   0.1381   1.2719   0.2020   0.9922   0.1891  124.059   10.224  109.257   10.917 14.80204 14.95739 
1 1 1    0   38    3 o   96.993   8.6308   0.7742   0.1331   0.6863   0.1939   0.8526   0.1831   89.587   13.917  100.943   11.494 -11.35661 18.04984 
1 1 1    0   38    4 o  152.587   6.4860   1.8897   0.1590   1.8145   0.2279   1.9611   0.2220  148.342   9.6139  154.486   8.9814 -6.143066 13.15642 
1 1 1    0   38    5 o   61.323   13.464   0.3281   0.1291   0.2880   0.1862   0.3651   0.1790   57.246   18.088   63.788   17.110 -6.541954 24.89806 
1 1 1    0   38    6 o   85.410   9.5886   0.6102   0.1293   0.4564   0.1850   0.7570   0.1808   71.081   16.515   94.163   12.240 -23.08186 20.55616 
1 1 1    0   38    7 o  103.889   13.828   0.9452   0.2251   1.0343   0.2769   0.7715   0.3867  106.861   16.668   85.321   25.918 21.54005 30.81490 
1 1 1    0   39    0 o  151.369   9.0572   1.9080   0.2185   1.9080   0.2185   1.9080   0.2185  151.369   9.0572  151.369   9.0572 0.000000 0.000000 
1 1 1    0   39    1 o  133.573   7.0662   1.4529   0.1511   1.5811   0.2156   1.3291   0.2119  138.547   9.7470  126.711   10.501 11.83538 14.32748 
1 1 1    0   39    2 f   62.220   12.316   0.3319   0.1188   0.4137   0.1789   0.2674   0.1589   68.422   16.466   55.476   16.560 12.94519 23.35335 
1 1 1    0   39    3 o  260.581   6.4419   5.5103   0.2698   5.6913   0.4062   5.3676   0.3608  263.242   9.6034  256.108   8.7658 7.133423 13.00249 
1 1 1    0   39    4 o  153.079   6.6845   1.9053   0.1644   1.7021   0.2393   2.0870   0.2263  143.111   10.480  159.264   8.8777 -16.15289 13.73454 
1 1 1    0   39    5 o   95.485   9.7904   0.7614   0.1481   0.5530   0.2167   0.9440   0.2029   77.942   17.707  105.386   12.204 -27.44489 21.50483 
1 1 1    0   39    6 o  157.467   28.875   2.6353   0.7038   2.6353   0.7038   0.0000   0.0000  157.467   28.875  ?   ?  0.000000 28.87512 
1 1 1    0   40    0 o   72.167   19.194   0.5413   0.1923   0.5413   0.1923   0.5413   0.1923   72.167   19.194   72.167   19.194 0.000000 0.000000 
1 1 1    0   40    1 o   46.181   14.554   0.1797   0.1206   0.1678   0.1729   0.1909   0.1683   47.546   17.375   49.088   17.236 -1.541248 24.47357 
1 1 1    0   40    2 o   83.708   9.8537   0.5842   0.1300   0.7273   0.1875   0.4518   0.1804   92.390   12.989   71.395   16.108 20.99496 20.69265 
1 1 1    0   40    3 o   96.015   11.396   0.7769   0.1724   0.7643   0.2355   0.7916   0.2531   93.047   16.345   94.223   17.356 -1.175674 23.84095 
1 1 1    0   40    4 o   60.016   23.897   0.2614   0.3459   0.2614   0.3459   0.0000   0.0000   60.016   23.897  ?   ?  0.000000 23.89657 
1 1 1    1    1    3 o  581.925   3.4327   27.211   0.3210   27.140   0.4522   27.282   0.4558  581.155   4.8421  582.672   4.8673 -1.516907 6.865666 
1 1 1    1    1    4 o  447.486   4.2157   16.091   0.3032   15.892   0.4319   16.285   0.4256  444.683   6.0436  450.150   5.8839 -5.467407 8.434763 
1 1 1    1    1    5 o  485.724   3.4992   18.958   0.2731   19.087   0.3865   18.830   0.3860  487.350   4.9354  484.061   4.9624 3.288910 6.998870 
1 1 1    1    1    6 o  284.934   3.6221   6.5241   0.1659   6.5631   0.2337   6.4846   0.2354  285.767   5.0889  284.052   5.1572 1.715637 7.245264 
1 1 1    1    1    7 o  343.561   5.3718   9.4896   0.2966   9.6249   0.3692   9.2433   0.4979  345.949   6.6413  338.884   9.1433 7.064514 11.30076 
1 1 1    1    1    8 o  246.888   4.9030   4.9016   0.1945   4.7980   0.3016   4.9754   0.2546  244.119   7.6869  248.670   6.3705 -4.550919 9.983554 
1 1 1    1    1    9 o  426.344   4.1082   14.613   0.2815   14.682   0.3980   14.544   0.3981  427.231   5.7967  425.219   5.8264 2.011536 8.218756 
1 1 1    1    1   10 o  413.275   4.3068   13.731   0.2860   13.565   0.4037   13.899   0.4053  410.637   6.1182  415.672   6.0673 -5.035004 8.616531 
1 1 1    1    1   11 o  170.749   5.0394   2.3448   0.1383   2.3728   0.1970   2.3175   0.1941  171.688   7.1406  169.677   7.1196 2.010635 10.08353 
1 1 1    1    1   12 o  235.969   4.9914   4.4795   0.1893   4.6374   0.2718   4.3307   0.2638  239.947   7.0479  231.874   7.0786 8.072815 9.988989 
1 1 1    1    1   13 o  135.409   6.6221   1.4782   0.1441   1.4143   0.2114   1.5336   0.1970  131.794   10.056  137.447   8.9662 -5.652176 13.47296 
1 1 1    1    1   14 o  220.596   6.7913   3.9343   0.2407   4.0152   0.3276   3.8394   0.3550  222.286   9.1718  217.083   10.175 5.202881 13.69865 
1 1 1    1    1   15 f  105.934   11.257   0.9423   0.1887   0.6861   0.5198   0.9812   0.2025   83.235   30.166  107.862   11.880 -24.62715 32.42113 
1 1 1    1    1   16 o   44.583   14.887   0.1771   0.1252   0.2585   0.1950   0.1201   0.1632   52.559   18.543   41.635   16.467 10.92433 24.79928 
1 1 1    1    1   17 f   57.335   14.170   0.3386   0.1298   0.2873   0.1972   0.3779   0.1724   48.991   18.433   57.266   17.287 -8.274757 25.27057 
1 1 1    1    1   18 o   27.876   12.731   0.0444   0.1270   0.2108   0.1904  -0.0891   0.1706   36.005   16.091   25.635   12.526 10.37077 20.39150 
1 1 1    1    1   19 o   35.684   15.062   0.3215   0.1481   0.1898   0.2162   0.4378   0.2032   27.464   13.555   34.660   15.930 -7.195578 20.91652 
1 1 1    1    1   20 o   20.461   10.290   0.0849   0.1519   0.0136   0.2240   0.1455   0.2066   19.755   10.149   20.924   10.675 -1.169573 14.72917 
1 1 1    1    2    3 o  1134.74   4.5759  103.472   0.8344  102.788   1.1626  104.199   1.1982  1130.93   6.3973  1138.66   6.5485 -7.727905 9.154689 
1 1 1    1    2    4 o  142.094   4.4339   1.6225   0.1012   1.6471   0.1543   1.6039   0.1341  143.158   6.7090  141.272   5.9086 1.885208 8.939914 
1 1 1    1    2    5 o  461.090   3.4804   17.084   0.2579   17.270   0.3659   16.900   0.3635  463.575   4.9122  458.589   4.9322 4.985504 6.961065 
1 1 1    1    2    6 o  711.667   3.7392   40.700   0.4276   41.145   0.6077   40.264   0.6019  715.494   5.2850  707.794   5.2919 7.700256 7.478988 
1 1 1    1    2    7 o  218.381   5.4831   3.8344   0.1924   3.7118   0.2335   4.0938   0.3397  214.826   6.7638  225.508   9.3731 -10.68253 11.55874 
1 1 1    1    2    8 o   67.368   5.9981   0.3680   0.0643   0.2626   0.0931   0.4639   0.0888   56.127   10.714   75.551   7.4083 -19.42382 13.02586 
1 1 1    1    2    9 o  670.132   4.1611   36.103   0.4481   36.101   0.6322   36.105   0.6352  669.929   5.8725  669.961   5.9002 -0.3247070E-01 8.324574 
1 1 1    1    2   10 o  366.304   4.3339   10.788   0.2551   10.579   0.3592   11.000   0.3624  362.636   6.1640  369.783   6.0981 -7.146912 8.670788 
1 1 1    1    2   11 o  262.629   4.6693   5.5464   0.1971   5.3261   0.2762   5.7749   0.2812  257.253   6.6810  267.880   6.5334 -10.62677 9.344573 
1 1 1    1    2   12 o  243.700   5.0288   4.7779   0.1969   4.7345   0.2793   4.8209   0.2778  242.433   7.1682  244.644   7.0655 -2.210159 10.06502 
1 1 1    1    2   13 o  209.364   5.6046   3.5304   0.1886   3.3970   0.2702   3.6571   0.2632  205.087   8.1994  212.860   7.6958 -7.772491 11.24526 
1 1 1    1    2   14 o  188.618   7.5441   2.8809   0.2287   2.7440   0.2939   3.0908   0.3640  183.281   10.017  193.973   11.731 -10.69275 15.42622 
1 1 1    1    2   15 f   35.804   15.259   0.0164   0.1545  -0.6457   0.4713   0.0961   0.1635   43.562   21.183   41.588   16.470 1.973530 26.83250 
1 1 1    1    2   16 o  132.334   7.8218   1.4602   0.1656   1.5749   0.2516   1.3726   0.2200  134.453   11.764  126.110   10.962 8.342857 16.07975 
1 1 1    1    2   17 o   59.669   13.965   0.3644   0.1315   0.5203   0.2026   0.2508   0.1729   66.171   18.389   46.820   17.331 19.35176 25.26887 
1 1 1    1    2   18 o   35.809   14.702   0.1828   0.1355   0.0694   0.1907   0.2986   0.1927   30.703   14.536   39.887   17.021 -9.184284 22.38328 
1 1 1    1    2   19 f   28.472   13.208   0.1724   0.1444   0.1797   0.2100   0.1658   0.1989   27.301   13.452   27.148   13.320 0.1531315 18.93070 
1 1 1    1    2   20 o   18.210   9.2327  -0.0445   0.1378  -0.0594   0.2057  -0.0323   0.1857   19.011   9.7650   19.057   9.7539 -0.4567719E-01 13.80199 
1 1 1    1    3    2 o  641.225   3.2113   33.039   0.3309   33.176   0.4685   32.902   0.4674  642.541   4.5375  639.881   4.5456 2.660522 6.422724 
1 1 1    1    3    3 f  1050.88   4.2187   88.741   0.7124   88.829   1.0037   88.652   1.0114  1051.35   5.9406  1050.30   5.9925 1.049316 8.438082 
1 1 1    1    3    4 o  528.408   4.3881   22.437   0.3726   22.008   0.5793   22.740   0.4866  523.289   6.8887  531.944   5.6929 -8.655396 8.936652 
1 1 1    1    3    5 o  793.088   3.6537   50.543   0.4657   50.323   0.6585   50.764   0.6586  791.321   5.1782  794.783   5.1566 -3.462280 7.307855 
1 1 1    1    3    6 o  848.143   3.8220   57.808   0.5209   57.988   0.7394   57.630   0.7340  849.398   5.4167  846.774   5.3943 2.622925 7.644556 
1 1 1    1    3    7 o  325.075   4.5137   8.4948   0.2358   8.3210   0.3065   8.7469   0.3692  321.678   5.9284  329.758   6.9662 -8.080017 9.147340 
1 1 1    1    3    8 o  144.912   4.5339   1.6885   0.1056   1.6626   0.1522   1.7124   0.1466  143.744   6.5902  145.890   6.2514 -2.146118 9.083492 
1 1 1    1    3    9 o  519.244   4.1123   21.675   0.3431   21.547   0.4844   21.804   0.4862  517.566   5.8236  520.651   5.8109 -3.084534 8.226779 
1 1 1    1    3   10 o  1060.93   4.5499   90.498   0.7757   90.250   1.0953   90.747   1.0987  1059.14   6.4353  1062.05   6.4379 -2.911011 9.102701 
1 1 1    1    3   11 o  109.274   6.0026   0.9636   0.1050   1.0888   0.1520   0.8494   0.1452  115.975   8.2096  102.280   8.9242 13.69565 12.12599 
1 1 1    1    3   12 o  249.326   4.9852   5.0010   0.1997   5.2864   0.2878   4.7359   0.2774  256.188   6.9914  242.470   7.1193 13.71831 9.978181 
1 1 1    1    3   13 o  177.418   5.9572   2.5362   0.1698   2.3614   0.2390   2.7145   0.2414  170.704   8.7415  183.326   8.1949 -12.62190 11.98209 
1 1 1    1    3   14 o  109.543   10.687   0.9884   0.1857   0.9912   0.2291   0.9831   0.3172  108.959   13.366  106.477   19.247 2.481827 23.43246 
1 1 1    1    3   15 o  168.418   9.1788   2.3404   0.2475   3.3030   0.5820   2.1279   0.2734  192.331   19.081  159.811   10.709 32.52019 21.88114 
1 1 1    1    3   16 o   98.628   9.5546   0.8291   0.1495   0.7476   0.2242   0.8945   0.2007   89.056   16.263  100.347   12.734 -11.29089 20.65539 
1 1 1    1    3   17 o   32.572   13.844   0.0622   0.1265  -0.0623   0.1937   0.1549   0.1671   31.691   14.894   40.144   16.384 -8.452955 22.14173 
1 1 1    1    3   18 o   53.601   14.963   0.3872   0.1338   0.2642   0.1949   0.4969   0.1841   37.885   16.635   53.500   18.050 -15.61545 24.54619 
1 1 1    1    3   19 o   37.065   15.356   0.3499   0.1497   0.4980   0.2158   0.2126   0.2078   35.351   16.309   27.973   13.702 7.377384 21.30046 
1 1 1    1    3   20 o   22.329   11.061   0.1895   0.1488   0.2451   0.2167   0.1399   0.2046   21.606   11.014   20.675   10.554 0.9306679 15.25467 
1 1 1    1    4    2 o  376.885   3.1023   11.414   0.1879   11.345   0.2654   11.483   0.2660  375.737   4.3955  378.018   4.3793 -2.281952 6.204772 
1 1 1    1    4    3 o  380.309   3.4947   11.622   0.2136   11.612   0.2988   11.632   0.3054  380.141   4.8921  380.460   4.9945 -0.3191833 6.991214 
1 1 1    1    4    4 o  623.530   3.8263   31.241   0.3834   31.649   0.5646   30.893   0.5223  627.550   5.5986  620.022   5.2418 7.528564 7.669493 
1 1 1    1    4    5 o  706.643   3.5889   40.125   0.4075   40.058   0.5761   40.193   0.5766  706.016   5.0775  707.208   5.0740 -1.191895 7.178207 
1 1 1    1    4    6 o   68.842   4.5056   0.3825   0.0496   0.3721   0.0705   0.3927   0.0697   67.715   6.5650   69.608   6.2965 -1.892944 9.096436 
1 1 1    1    4    7 o  738.465   4.4731   43.839   0.5308   43.338   0.7225   44.425   0.7824  734.080   6.1249  743.180   6.5516 -9.100159 8.968705 
1 1 1    1    4    8 o  128.026   4.6320   1.3179   0.0953   1.3927   0.1403   1.2537   0.1299  131.393   6.6652  124.659   6.5055 6.734413 9.313723 
1 1 1    1    4    9 o  354.842   4.1453   10.122   0.2364   10.206   0.3365   10.041   0.3321  356.202   5.8787  353.325   5.8493 2.877106 8.292994 
1 1 1    1    4   10 o  405.508   4.5183   13.221   0.2944   13.757   0.4444   12.801   0.3931  413.489   6.6877  398.919   6.1322 14.57016 9.073544 
1 1 1    1    4   11 o  297.350   4.6147   7.1098   0.2205   6.9396   0.3115   7.2808   0.3122  293.649   6.6008  300.791   6.4590 -7.141663 9.235214 
1 1 1    1    4   12 o  172.128   5.4075   2.3841   0.1496   2.3029   0.2127   2.4636   0.2104  169.034   7.8308  174.852   7.4869 -5.818619 10.83397 
1 1 1    1    4   13 o  271.068   5.3739   5.9175   0.2341   5.6621   0.3301   6.1757   0.3320  264.826   7.7569  276.625   7.4685 -11.79852 10.76792 
1 1 1    1    4   14 o   82.253   13.633   0.5718   0.1739   0.6512   0.2163   0.4267   0.2924   87.178   16.030   70.552   22.704 16.62553 27.79249 
1 1 1    1    4   15 o  118.865   10.242   1.1781   0.1937   0.5047   0.3319   1.5260   0.2386   72.962   24.235  134.982   11.097 -62.01948 26.65457 
1 1 1    1    4   16 o   33.257   13.970   0.0394   0.1264   0.2167   0.1978  -0.0829   0.1643   49.353   18.482   30.885   14.243 18.46804 23.33375 
1 1 1    1    4   17 o   36.559   14.489   0.1211   0.1266   0.3295   0.1929  -0.0367   0.1679   51.372   18.408   30.613   14.215 20.75869 23.25754 
1 1 1    1    4   18 o   31.842   13.825   0.1241   0.1314   0.2332   0.1939   0.0315   0.1786   36.267   16.220   28.937   13.804 7.329842 21.29899 
1 1 1    1    4   19 o   40.135   15.649   0.3847   0.1456   0.1367   0.2062   0.6313   0.2057   26.427   13.079   42.513   17.837 -16.08570 22.11822 
1 1 1    1    4   20 o   21.670   10.775   0.1647   0.1464   0.2427   0.2204   0.1031   0.1959   21.332   10.895   20.179   10.303 1.153345 14.99474 
1 1 1    1    5    0 o  510.519   4.8470   20.948   0.3976   20.948   0.3976   20.948   0.3976  510.519   4.8470  510.519   4.8470 0.000000 0.000000 
1 1 1    1    5    1 o  467.583   3.0986   17.568   0.2328   17.500   0.3289   17.636   0.3296  466.670   4.3858  468.477   4.3787 -1.806549 6.197404 
1 1 1    1    5    2 o  1233.80   4.2517  122.323   0.8430  122.385   1.2241  122.266   1.1626  1234.05   6.1728  1233.46   5.8651 0.5908203 8.514838 
1 1 1    1    5    3 o  737.328   3.7262   43.685   0.4415   43.980   0.6226   43.387   0.6262  739.785   5.2369  734.782   5.3033 5.002930 7.453248 
1 1 1    1    5    4 o  730.068   3.8240   42.830   0.4486   42.048   0.6672   43.475   0.6061  723.336   5.7401  735.524   5.1280 -12.18811 7.697078 
1 1 1    1    5    5 o  284.028   3.5864   6.4826   0.1637   6.3079   0.2298   6.6625   0.2332  280.161   5.1043  287.931   5.0408 -7.769043 7.173789 
1 1 1    1    5    6 o   46.524   5.6569   0.1766   0.0414   0.2301   0.0601   0.1282   0.0571   53.002   7.2497   39.141   9.2345 13.86042 11.74028 
1 1 1    1    5    7 o  340.403   3.9562   9.3143   0.2164   9.4451   0.3050   9.1816   0.3071  342.716   5.5377  337.896   5.6565 4.820709 7.915898 
1 1 1    1    5    8 o  521.989   4.1141   21.905   0.3451   22.011   0.4981   21.806   0.4786  523.108   5.9259  520.684   5.7193 2.423340 8.235665 
1 1 1    1    5    9 o  348.051   4.1651   9.7385   0.2330   9.8420   0.3322   9.6384   0.3268  349.803   5.9091  346.167   5.8748 3.635956 8.332512 
1 1 1    1    5   10 o  247.173   4.5186   4.9120   0.1795   4.8738   0.2548   4.9496   0.2529  246.131   6.4414  248.042   6.3441 -1.911163 9.041012 
1 1 1    1    5   11 o  132.360   6.0291   1.4095   0.1282   1.4270   0.1863   1.3938   0.1768  132.788   8.7792  131.267   8.4260 1.520432 12.16846 
1 1 1    1    5   12 o  216.307   5.1783   3.7647   0.1800   3.6207   0.2555   3.9064   0.2536  211.971   7.5021  220.202   7.1660 -8.231140 10.37465 
1 1 1    1    5   13 o  297.608   5.3269   7.1331   0.2548   6.9336   0.3621   7.3288   0.3585  293.048   7.6883  301.337   7.4041 -8.288818 10.67381 
1 1 1    1    5   14 o  119.942   10.420   1.1832   0.1988   1.2438   0.2322   1.0164   0.3851  122.567   11.940  106.493   23.162 16.07371 26.05881 
1 1 1    1    5   15 f  126.567   8.9936   1.3250   0.1817   1.1968   0.3004   1.3990   0.2282  116.428   16.521  129.120   11.107 -12.69148 19.90741 
1 1 1    1    5   16 o   43.135   15.078   0.1636   0.1287   0.3118   0.1917   0.0419   0.1738   56.088   18.408   37.382   16.064 18.70627 24.43160 
1 1 1    1    5   17 o   46.770   15.425   0.2435   0.1345   0.2050   0.1958   0.2779   0.1852   42.910   17.650   47.612   17.872 -4.701527 25.11845 
1 1 1    1    5   18 o   26.953   12.551   0.0282   0.1324  -0.1439   0.1971   0.1696   0.1786   25.368   12.595   33.588   15.245 -8.220087 19.77499 
1 1 1    1    5   19 o   25.303   12.051   0.0879   0.1350   0.1692   0.1968   0.0157   0.1854   27.108   13.290   24.035   11.979 3.073549 17.89215 
1 1 1    1    5   20 o   20.216   10.205   0.1057   0.1574  -0.0393   0.2455   0.2070   0.2051   19.000   9.7977   20.952   10.684 -1.951973 14.49641 
1 1 1    1    6    0 o  511.887   4.8187   21.061   0.3963   21.061   0.3963   21.061   0.3963  511.887   4.8187  511.887   4.8187 0.000000 0.000000 
1 1 1    1    6    1 o  201.506   3.8457   3.2628   0.1245   3.1809   0.1708   3.3558   0.1820  198.954   5.3417  204.351   5.5415 -5.397095 7.696845 
1 1 1    1    6    2 o  922.113   3.6698   68.325   0.5438   69.447   0.7777   67.251   0.7607  929.624   5.2058  914.809   5.1745 14.81531 7.340002 
1 1 1    1    6    3 o  496.878   3.6022   19.839   0.2876   19.857   0.4039   19.820   0.4097  497.091   5.0560  496.626   5.1339 0.4644165 7.205540 
1 1 1    1    6    4 o  292.815   3.4842   6.8897   0.1640   6.8441   0.2332   6.9343   0.2305  291.833   4.9730  293.752   4.8835 -1.918732 6.969876 
1 1 1    1    6    5 o  364.176   3.4625   10.657   0.2026   10.747   0.2864   10.568   0.2867  365.687   4.8743  362.621   4.9199 3.065430 6.925622 
1 1 1    1    6    6 o  632.167   3.6859   32.117   0.3744   32.370   0.5308   31.867   0.5283  634.579   5.2055  629.634   5.2209 4.944946 7.372531 
1 1 1    1    6    7 o  352.483   3.9524   9.9874   0.2239   10.089   0.3136   9.8823   0.3197  354.189   5.5105  350.539   5.6746 3.649902 7.909921 
1 1 1    1    6    8 o  272.928   4.1947   5.9884   0.1840   5.9360   0.2669   6.0358   0.2540  271.650   6.1131  273.941   5.7695 -2.291443 8.405790 
1 1 1    1    6    9 o  214.861   4.3759   3.7114   0.1511   3.9643   0.2182   3.4784   0.2094  222.001   6.1160  207.947   6.2670 14.05394 8.756803 
1 1 1    1    6   10 o  541.621   4.5495   23.586   0.3960   24.050   0.5679   23.146   0.5524  546.751   6.4631  536.387   6.4091 10.36407 9.102112 
1 1 1    1    6   11 o  564.670   5.2379   25.646   0.4753   26.577   0.7284   24.956   0.6272  574.447   7.8905  556.794   7.0100 17.65289 10.55464 
1 1 1    1    6   12 o  340.351   4.8473   9.3192   0.2651   9.1677   0.3755   9.4698   0.3744  337.354   6.9256  342.885   6.7950 -5.531250 9.702346 
1 1 1    1    6   13 o  335.200   5.3994   9.0503   0.2908   8.9169   0.4282   9.1645   0.3963  332.226   8.0212  336.961   7.3179 -4.734894 10.85778 
1 1 1    1    6   14 o  126.880   10.281   1.3233   0.2078   1.3577   0.2664   1.2698   0.3321  127.625   13.179  121.747   17.478 5.878036 21.89027 
1 1 1    1    6   15 o   79.539   11.616   0.5397   0.1441   0.4658   0.2266   0.5899   0.1867   70.752   19.365   81.880   14.732 -11.12790 24.33180 
1 1 1    1    6   16 o   36.866   14.544   0.0916   0.1270   0.3414   0.1937  -0.0970   0.1683   58.151   18.455   30.583   14.212 27.56804 23.29286 
1 1 1    1    6   17 o   64.361   13.545   0.4265   0.1357   0.3054   0.1958   0.5383   0.1881   48.676   18.356   67.699   17.243 -19.02290 25.18483 
1 1 1    1    6   18 o   23.701   11.506  -0.0692   0.1376  -0.0198   0.2035  -0.1107   0.1867   27.950   13.663   25.367   12.534 2.582842 18.54109 
1 1 1    1    6   19 o   27.026   12.692   0.1381   0.1402   0.2018   0.2086   0.0856   0.1894   27.535   13.536   25.323   12.533 2.211761 18.44681 
1 1 1    1    6   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7    0 o  905.600   4.9016   65.905   0.7133   65.905   0.7133   65.905   0.7133  905.600   4.9016  905.600   4.9016 0.000000 0.000000 
1 1 1    1    7    1 o  723.398   3.3383   42.049   0.3881   41.925   0.5478   42.175   0.5499  722.309   4.7191  724.455   4.7234 -2.145691 6.676869 
1 1 1    1    7    2 o  1402.06   4.9205  157.967   1.1086  158.341   1.5706  157.596   1.5651  1403.63   6.9632  1400.33   6.9549 3.305786 9.841569 
1 1 1    1    7    3 o  558.357   3.6812   25.052   0.3303   25.096   0.4651   25.006   0.4692  558.837   5.1791  557.829   5.2337 1.007874 7.363026 
1 1 1    1    7    4 o  795.645   3.7495   50.870   0.4794   51.225   0.6837   50.526   0.6724  798.384   5.3289  792.917   5.2773 5.467102 7.499778 
1 1 1    1    7    5 o  239.830   3.5121   4.6221   0.1354   4.7166   0.1924   4.5296   0.1904  242.256   4.9432  237.403   4.9916 4.852783 7.024984 
1 1 1    1    7    6 o  577.614   4.2525   26.817   0.3947   26.577   0.5872   27.014   0.5331  574.909   6.3561  579.656   5.7236 -4.746338 8.553310 
1 1 1    1    7    7 o  212.450   4.7105   3.6290   0.1608   3.6222   0.2380   3.6347   0.2182  212.167   6.9801  212.557   6.3870 -0.3900909 9.461280 
1 1 1    1    7    8 o  148.637   4.7006   1.7763   0.1123   1.8690   0.1659   1.6980   0.1525  152.415   6.7752  145.280   6.5311 7.134979 9.410597 
1 1 1    1    7    9 o  486.807   4.2954   19.051   0.3360   19.532   0.4619   18.510   0.4898  492.809   5.8323  479.694   6.3536 13.11505 8.624554 
1 1 1    1    7   10 o  478.698   4.7693   18.425   0.3669   17.680   0.5018   19.281   0.5378  468.766   6.6609  489.515   6.8368 -20.74841 9.545116 
1 1 1    1    7   11 o  361.337   5.3784   10.502   0.3123   10.070   0.4684   10.849   0.4190  353.553   8.2449  367.093   7.1030 -13.54016 10.88258 
1 1 1    1    7   12 o   68.712   9.4851   0.3883   0.1019   0.1518   0.1400   0.6556   0.1488   45.422   15.730   89.448   10.553 -44.02584 18.94191 
1 1 1    1    7   13 o  295.682   5.3633   7.0427   0.2548   7.1218   0.3645   6.9669   0.3565  296.951   7.6374  293.721   7.5525 3.230072 10.74100 
1 1 1    1    7   14 f  223.126   6.6610   4.0301   0.2388   3.8226   0.3177   4.2997   0.3622  216.605   9.1267  229.475   9.8224 -12.87019 13.40806 
1 1 1    1    7   15 o  171.995   7.4971   2.4217   0.2072   2.0709   0.3107   2.7026   0.2781  156.092   12.493  180.387   9.6274 -24.29527 15.77188 
1 1 1    1    7   16 o   56.981   14.610   0.3090   0.1344   0.4280   0.1945   0.2001   0.1860   64.893   18.012   47.260   17.873 17.63311 25.37508 
1 1 1    1    7   17 o   42.685   15.397   0.2056   0.1352   0.2426   0.1859   0.1641   0.1969   44.350   17.564   39.942   17.129 4.407356 24.53377 
1 1 1    1    7   18 o   33.622   14.787   0.1756   0.1545   0.1537   0.2369   0.1919   0.2038   32.204   15.503   33.476   15.584 -1.271839 21.98142 
1 1 1    1    7   19 o   23.187   11.285   0.0261   0.1345   0.1530   0.1973  -0.0841   0.1839   26.550   13.074   22.225   11.195 4.324921 17.21218 
1 1 1    1    7   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8    0 o  299.369   4.8465   7.2071   0.2330   7.2071   0.2330   7.2071   0.2330  299.369   4.8465  299.369   4.8465 0.000000 0.000000 
1 1 1    1    8    1 o  1175.96   4.6175  111.126   0.8726  111.236   1.1601  110.983   1.3242  1176.50   6.1361  1175.13   7.0123 1.371094 9.317958 
1 1 1    1    8    2 o  860.811   3.9964   59.543   0.5528   59.901   0.7569   59.134   0.8094  863.366   5.4555  857.807   5.8713 5.558289 8.014643 
1 1 1    1    8    3 o  1042.02   4.6030   87.253   0.7708   87.913   1.0912   86.596   1.0889  1045.89   6.4924  1038.02   6.5277 7.867310 9.206592 
1 1 1    1    8    4 o  238.034   3.4954   4.5530   0.1337   4.3768   0.1845   4.7478   0.1940  233.373   4.9200  243.062   4.9674 -9.689056 6.991525 
1 1 1    1    8    5 o  393.637   3.5175   12.452   0.2225   12.495   0.3150   12.409   0.3144  394.288   4.9711  392.930   4.9787 1.358307 7.035526 
1 1 1    1    8    6 o  276.797   3.6927   6.1580   0.1643   6.1814   0.2322   6.1345   0.2324  277.281   5.2113  276.228   5.2350 1.053131 7.386687 
1 1 1    1    8    7 o  301.505   4.2046   7.3080   0.2037   7.6774   0.2902   6.9491   0.2860  308.956   5.8452  293.927   6.0561 15.02942 8.416771 
1 1 1    1    8    8 o  234.673   4.3094   4.4272   0.1625   4.2305   0.2323   4.6160   0.2275  229.330   6.3021  239.570   5.9089 -10.23927 8.638927 
1 1 1    1    8    9 o  821.797   4.3557   54.292   0.5752   54.538   0.7957   54.023   0.8325  823.462   6.0128  819.520   6.3217 3.941711 8.724550 
1 1 1    1    8   10 o  335.476   5.1250   9.0500   0.2763   8.8652   0.3620   9.3078   0.4275  331.933   6.7873  340.040   7.8242 -8.107544 10.35785 
1 1 1    1    8   11 o  554.999   4.9770   24.773   0.4439   24.330   0.6098   25.273   0.6473  549.767   6.9028  560.270   7.1898 -10.50269 9.966987 
1 1 1    1    8   12 o  302.072   4.9753   7.3420   0.2415   7.3935   0.3449   7.2924   0.3383  302.911   7.0850  300.844   6.9980 2.067627 9.958331 
1 1 1    1    8   13 o  145.579   7.0015   1.7107   0.1638   1.7121   0.2327   1.7092   0.2306  144.955   10.051  144.846   9.9686 0.1087494 14.15592 
1 1 1    1    8   14 o  143.372   8.0072   1.6756   0.1837   1.5683   0.2445   1.8150   0.2786  137.763   11.138  148.021   11.809 -10.25745 16.23322 
1 1 1    1    8   15 o   47.483   15.310   0.1950   0.1329   0.2706   0.2063   0.1413   0.1737   55.509   19.106   44.938   17.207 10.57022 25.71227 
1 1 1    1    8   16 o   81.564   11.587   0.5941   0.1476   0.3363   0.2183   0.8113   0.2003   56.580   19.641   93.758   13.701 -37.17752 23.94790 
1 1 1    1    8   17 o   48.501   15.869   0.2801   0.1425   0.1141   0.2082   0.4264   0.1955   37.450   16.774   56.158   18.597 -18.70821 25.04415 
1 1 1    1    8   18 o   25.811   12.438  -0.0159   0.1535   0.0989   0.2384  -0.0971   0.2005   30.625   14.931   25.828   12.803 4.797035 19.66836 
1 1 1    1    8   19 o   25.388   12.095   0.0990   0.1362   0.2318   0.2023  -0.0111   0.1842   27.979   13.665   23.269   11.649 4.710302 17.95649 
1 1 1    1    9    0 o  1346.15   6.1828  145.626   1.3374  145.626   1.3374  145.626   1.3374  1346.15   6.1828  1346.15   6.1828 0.000000 0.000000 
1 1 1    1    9    1 o  657.190   3.7231   34.705   0.3932   34.840   0.5265   34.534   0.5913  658.452   4.9755  655.542   5.6127 2.910095 7.500576 
1 1 1    1    9    2 o  1115.74   3.9829  100.034   0.7141  100.243   0.9636   99.779   1.0636  1116.87   5.3689  1114.27   5.9400 2.605591 8.006820 
1 1 1    1    9    3 o  729.756   3.8788   42.794   0.4549   42.199   0.6075   43.552   0.6862  724.646   5.2169  736.148   5.8007 -11.50232 7.801584 
1 1 1    1    9    4 o  338.984   3.5154   9.2339   0.1915   8.9472   0.2634   9.5555   0.2789  333.662   4.9120  344.817   5.0337 -11.15509 7.033212 
1 1 1    1    9    5 o   72.375   4.6818   0.4228   0.0542   0.4559   0.0771   0.3905   0.0761   75.024   6.4588   69.349   6.9201 5.675407 9.465928 
1 1 1    1    9    6 o  397.629   3.8372   12.709   0.2452   12.622   0.3451   12.797   0.3484  396.200   5.4204  398.932   5.4349 -2.732788 7.675846 
1 1 1    1    9    7 o  182.056   4.4891   2.6646   0.1313   2.8356   0.1868   2.4973   0.1847  187.758   6.1894  176.193   6.5245 11.56589 8.993235 
1 1 1    1    9    8 o  221.336   4.3717   3.9383   0.1555   3.9463   0.2255   3.9310   0.2147  221.501   6.3354  221.079   6.0431 0.4213715 8.755328 
1 1 1    1    9    9 o  100.362   5.8670   0.8128   0.0942   0.6736   0.1335   0.9512   0.1330   90.990   9.2557  108.447   7.6826 -17.45708 12.02877 
1 1 1    1    9   10 o  693.450   4.7489   38.664   0.5292   38.474   0.7776   38.829   0.7223  691.463   6.9978  694.716   6.4697 -3.253296 9.530264 
1 1 1    1    9   11 o  220.963   5.3841   3.9276   0.1912   4.1381   0.2833   3.7515   0.2591  226.664   7.7769  215.837   7.4697 10.82736 10.78318 
1 1 1    1    9   12 o  125.305   6.9768   1.2691   0.1399   1.3948   0.1967   1.1405   0.1991  131.079   9.4029  118.285   10.584 12.79440 14.15737 
1 1 1    1    9   13 o  116.676   8.5833   1.1076   0.1598   0.9766   0.2170   1.2629   0.2362  108.685   12.662  123.932   12.012 -15.24686 17.45282 
1 1 1    1    9   14 o   97.010   10.340   0.7798   0.1587   0.6442   0.2067   0.9744   0.2476   86.441   15.450  107.020   14.795 -20.57863 21.39156 
1 1 1    1    9   15 o  173.253   7.7396   2.4661   0.2155   2.3892   0.2986   2.5498   0.3113  168.265   11.104  173.774   11.207 -5.509338 15.77698 
1 1 1    1    9   16 o   74.598   11.737   0.5024   0.1361   0.2528   0.1859   0.7902   0.1996   50.306   18.067   91.936   13.950 -41.63043 22.82609 
1 1 1    1    9   17 o   50.790   16.822   0.3285   0.1600   0.3889   0.2224   0.2637   0.2303   50.520   19.438   43.527   18.592 6.992764 26.89816 
1 1 1    1    9   18 o   22.743   11.214  -0.1120   0.1468   0.0198   0.2236  -0.2118   0.1946   28.511   14.015   23.437   11.767 5.073677 18.30037 
1 1 1    1    9   19 o   24.939   12.002   0.0914   0.1417   0.3065   0.2034  -0.1115   0.1976   29.431   14.217   21.939   11.116 7.492065 18.04694 
1 1 1    1   10    0 o  2049.43   6.9885  337.538   2.3015  337.538   2.3015  337.538   2.3015  2049.43   6.9885  2049.43   6.9885 0.000000 0.000000 
1 1 1    1   10    1 o  1088.79   3.7719   95.259   0.6600   94.960   0.9308   95.561   0.9359  1087.04   5.3282  1090.48   5.3407 -3.436157 7.544109 
1 1 1    1   10    2 f  1244.52   4.4479  124.462   0.8895  126.210   1.3080  122.957   1.2133  1253.14   6.4955  1236.91   6.1041 16.23206 8.913503 
1 1 1    1   10    3 o  805.077   3.9769   52.084   0.5145   52.640   0.7700   51.636   0.6915  809.306   5.9209  801.566   5.3686 7.739990 7.992479 
1 1 1    1   10    4 o  462.810   3.8577   17.213   0.2869   17.258   0.4311   17.178   0.3844  463.362   5.7890  462.300   5.1746 1.062378 7.764596 
1 1 1    1   10    5 o  493.924   3.7606   19.607   0.2985   19.457   0.4212   19.759   0.4230  491.958   5.3283  495.765   5.3096 -3.806946 7.522166 
1 1 1    1   10    6 o  309.613   4.3296   7.7061   0.2154   7.9166   0.3301   7.5500   0.2843  313.710   6.5473  306.400   5.7743 7.309937 8.729826 
1 1 1    1   10    7 o  395.663   4.4437   12.585   0.2825   12.684   0.3981   12.485   0.4011  397.107   6.2377  393.983   6.3354 3.123688 8.890832 
1 1 1    1   10    8 o  168.720   4.8578   2.2886   0.1317   2.3512   0.2008   2.2413   0.1745  170.948   7.3102  166.928   6.5044 4.019730 9.784945 
1 1 1    1   10    9 f  183.610   4.8212   2.7104   0.1423   2.8124   0.2122   2.6271   0.1917  186.969   7.0617  180.719   6.6020 6.249542 9.667121 
1 1 1    1   10   10 o  355.232   4.5214   10.146   0.2581   9.7966   0.3680   10.484   0.3621  348.946   6.5626  360.997   6.2419 -12.05054 9.057041 
1 1 1    1   10   11 o   30.680   12.314   0.0353   0.0926   0.0516   0.1356   0.0211   0.1268   37.062   14.892   33.919   14.101 3.142628 20.50847 
1 1 1    1   10   12 o  243.620   5.5301   4.7779   0.2165   4.3625   0.3104   5.1717   0.3022  232.511   8.3061  253.268   7.4244 -20.75681 11.14059 
1 1 1    1   10   13 o  320.173   5.6886   8.2651   0.2927   8.4191   0.4022   8.0918   0.4267  322.665   7.7577  316.157   8.3980 6.508453 11.43273 
1 1 1    1   10   14 o   64.443   14.403   0.3606   0.1454   0.3136   0.1931   0.4223   0.2210   60.005   18.333   68.786   19.240 -8.780327 26.57634 
1 1 1    1   10   15 o   71.978   12.966   0.4552   0.1445   0.3357   0.2088   0.5649   0.2000   59.925   19.179   78.582   16.371 -18.65630 25.21567 
1 1 1    1   10   16 o   75.128   11.677   0.5127   0.1364   0.5156   0.1960   0.5101   0.1900   70.529   17.398   70.554   16.964 -0.2513885E-01 24.29981 
1 1 1    1   10   17 o   28.784   13.180   0.0052   0.1373   0.1322   0.1924  -0.1264   0.1959   36.811   16.330   28.357   13.759 8.454113 21.35370 
1 1 1    1   10   18 f   72.636   13.611   0.6725   0.1530   0.9329   0.2250   0.4481   0.2088   71.583   19.173   42.490   17.907 29.09272 26.23470 
1 1 1    1   10   19 o   30.034   13.627   0.2334   0.1426   0.2841   0.2141   0.1930   0.1911   28.119   13.801   26.755   13.112 1.364092 19.03678 
1 1 1    1   11    0 o  1418.73   5.8747  161.754   1.3393  161.754   1.3393  161.754   1.3393  1418.73   5.8747  1418.73   5.8747 0.000000 0.000000 
1 1 1    1   11    1 o  931.891   3.8262   69.783   0.5730   68.856   0.8025   70.747   0.8184  925.638   5.3949  938.262   5.4278 -12.62408 7.652839 
1 1 1    1   11    2 o  512.476   3.5687   21.104   0.2939   21.175   0.4161   21.034   0.4152  513.310   5.0439  511.596   5.0504 1.714203 7.137763 
1 1 1    1   11    3 o  353.909   3.7108   10.065   0.2110   10.054   0.2914   10.077   0.3061  353.697   5.1264  354.092   5.3792 -0.3959961 7.430724 
1 1 1    1   11    4 o  532.199   4.3364   22.764   0.3709   22.885   0.4978   22.614   0.5560  533.549   5.8058  530.342   6.5237 3.207031 8.732983 
1 1 1    1   11    5 o  781.271   3.9572   49.061   0.4968   49.529   0.6762   48.513   0.7323  784.869   5.3615  776.726   5.8673 8.142273 7.948010 
1 1 1    1   11    6 o   97.613   5.1617   0.7682   0.0807   0.7489   0.1075   0.7932   0.1221   96.229   7.0002   98.981   7.7361 -2.751572 10.43306 
1 1 1    1   11    7 o  256.472   4.6059   5.2879   0.1898   5.1402   0.2509   5.4860   0.2904  252.810   6.1747  261.144   6.9194 -8.333969 9.273910 
1 1 1    1   11    8 f  716.234   4.6013   41.239   0.5296   40.937   0.7029   41.637   0.8054  713.459   6.1311  719.439   6.9662 -5.979858 9.280057 
1 1 1    1   11    9 o  863.925   4.9887   60.008   0.6926   59.798   0.9171   60.288   1.0566  862.200   6.6191  865.570   7.5959 -3.369995 10.07519 
1 1 1    1   11   10 o  214.837   5.7181   3.7123   0.1974   3.7195   0.2692   3.7040   0.2904  214.951   7.7924  214.465   8.4263 0.4853058 11.47714 
1 1 1    1   11   11 o  302.468   5.2762   7.3598   0.2565   7.1475   0.3705   7.5550   0.3553  297.866   7.7411  306.292   7.2186 -8.425507 10.58451 
1 1 1    1   11   12 f   85.862   9.2797   0.6026   0.1260   0.5174   0.1775   0.6890   0.1789   78.479   14.615   91.305   12.521 -12.82601 19.24464 
1 1 1    1   11   13 o  100.160   9.7554   0.8224   0.1550   0.7119   0.2113   0.9514   0.2282   91.893   14.810  106.868   13.595 -14.97451 20.10364 
1 1 1    1   11   14 o   77.575   12.368   0.5112   0.1490   0.3589   0.2120   0.6598   0.2094   63.619   19.162   87.174   15.520 -23.55550 24.65888 
1 1 1    1   11   15 o   96.711   10.310   0.7938   0.1578   0.5398   0.2256   1.0370   0.2207   75.084   18.751  109.181   12.824 -34.09740 22.71660 
1 1 1    1   11   16 o   37.357   14.553   0.1121   0.1259   0.0480   0.1774   0.1769   0.1786   36.526   15.959   43.921   17.270 -7.394566 23.51499 
1 1 1    1   11   17 o   36.927   14.863   0.1550   0.1353   0.2309   0.1940   0.0830   0.1889   40.957   17.261   34.136   15.565 6.820969 23.24238 
1 1 1    1   11   18 o   28.693   13.167   0.0925   0.1381   0.1127   0.1990   0.0737   0.1918   29.853   14.329   28.747   13.866 1.105413 19.93942 
1 1 1    1   11   19 o   28.419   13.224   0.2137   0.1465   0.4052   0.2195   0.0598   0.1968   29.941   14.536   23.813   11.939 6.127893 18.81012 
1 1 1    1   12    0 o  451.343   5.5328   16.378   0.4012   16.378   0.4012   16.378   0.4012  451.343   5.5328  451.343   5.5328 0.000000 0.000000 
1 1 1    1   12    1 o  1250.78   4.2861  125.720   0.8615  125.818   1.1917  125.613   1.2468  1251.18   5.9270  1250.14   6.2064 1.037842 8.581923 
1 1 1    1   12    2 o  519.076   3.6215   21.652   0.3021   21.468   0.4080   21.876   0.4494  516.836   4.9123  521.708   5.3609 -4.871643 7.271149 
1 1 1    1   12    3 o  273.806   3.8498   6.0250   0.1694   5.9676   0.2372   6.0847   0.2420  272.472   5.4177  275.133   5.4727 -2.661224 7.700732 
1 1 1    1   12    4 o  275.142   3.7901   6.0844   0.1676   6.0733   0.2391   6.0951   0.2350  274.852   5.4128  275.348   5.3103 -0.4950867 7.582693 
1 1 1    1   12    5 o  147.834   4.3143   1.7568   0.1025   1.6269   0.1436   1.8915   0.1463  142.228   6.2849  153.365   5.9356 -11.13695 8.644681 
1 1 1    1   12    6 o  187.707   4.1085   2.8322   0.1239   2.5679   0.1690   3.1399   0.1823  178.697   5.8837  197.605   5.7419 -18.90768 8.221192 
1 1 1    1   12    7 o  509.133   4.3045   20.837   0.3522   20.758   0.4935   20.919   0.5027  508.063   6.0448  510.021   6.1337 -1.958191 8.611722 
1 1 1    1   12    8 o  226.055   4.4831   4.1078   0.1629   4.2502   0.2378   3.9820   0.2235  229.884   6.4367  222.517   6.2503 7.367722 8.972073 
1 1 1    1   12    9 o  189.165   4.6913   2.8768   0.1426   3.0341   0.2037   2.7257   0.1997  194.215   6.5274  184.073   6.7510 10.14249 9.390593 
1 1 1    1   12   10 o  765.794   4.8239   47.156   0.5936   45.942   0.7994   48.647   0.8863  755.631   6.5836  777.468   7.0943 -21.83618 9.678461 
1 1 1    1   12   11 o  173.068   6.1139   2.4108   0.1700   2.6184   0.2520   2.2372   0.2304  180.208   8.7011  166.356   8.6487 13.85240 12.26821 
1 1 1    1   12   12 f  289.083   5.2984   6.7282   0.2461   6.4761   0.3446   6.9907   0.3517  283.322   7.5686  294.385   7.4345 -11.06274 10.60920 
1 1 1    1   12   13 o   48.975   15.364   0.1975   0.1346   0.2380   0.1762   0.1406   0.2086   54.082   17.643   48.817   18.814 5.265175 25.79213 
1 1 1    1   12   14 o  175.645   7.5483   2.5137   0.2131   2.3643   0.2915   2.6851   0.3122  168.811   10.801  179.916   10.849 -11.10454 15.30917 
1 1 1    1   12   15 f   59.574   15.287   0.3280   0.1471   0.4085   0.2052   0.2428   0.2109   64.955   18.665   52.512   19.189 12.44341 26.76946 
1 1 1    1   12   16 o   51.022   15.434   0.2686   0.1373   0.3233   0.1850   0.2015   0.2049   53.860   18.099   45.387   18.281 8.472942 25.72544 
1 1 1    1   12   17 o   26.853   12.474  -0.0129   0.1295  -0.0046   0.1795  -0.0220   0.1869   30.152   14.223   29.959   14.243 0.1922264 20.12856 
1 1 1    1   12   18 o   25.554   12.318   0.0017   0.1507  -0.2367   0.2087   0.2617   0.2179   23.293   11.758   33.646   15.808 -10.35266 19.70136 
1 1 1    1   12   19 o   32.712   14.642   0.3541   0.1583   0.5264   0.2258   0.1874   0.2221   31.560   15.178   25.195   12.639 6.365910 19.75137 
1 1 1    1   13    0 o  150.457   5.1602   1.8256   0.1244   1.8256   0.1244   1.8256   0.1244  150.457   5.1602  150.457   5.1602 0.000000 0.000000 
1 1 1    1   13    1 o  938.302   3.7503   70.752   0.5655   70.852   0.7998   70.652   0.7996  938.888   5.3008  937.562   5.3074 1.325928 7.501151 
1 1 1    1   13    2 o  496.475   3.7890   19.809   0.3023   19.766   0.4263   19.853   0.4288  495.885   5.3491  496.972   5.3690 -1.087158 7.578867 
1 1 1    1   13    3 o  128.721   4.1197   1.3317   0.0852   1.2929   0.1190   1.3725   0.1221  126.814   5.8408  130.657   5.8132 -3.843216 8.240655 
1 1 1    1   13    4 o  302.306   3.9921   7.3456   0.1939   7.3533   0.2759   7.3381   0.2726  302.409   5.6778  302.099   5.6161 0.3105469 7.986089 
1 1 1    1   13    5 o  328.392   3.9095   8.6680   0.2063   8.7571   0.2910   8.5779   0.2925  330.020   5.4872  326.622   5.5733 3.398438 7.821222 
1 1 1    1   13    6 o  444.269   3.9367   15.864   0.2811   15.851   0.4074   15.876   0.3882  444.000   5.7098  444.367   5.4370 -0.3670654 7.884285 
1 1 1    1   13    7 o  555.837   4.3741   24.835   0.3907   24.869   0.5794   24.806   0.5291  556.087   6.4841  555.418   5.9277 0.6690063 8.785303 
1 1 1    1   13    8 o  571.218   4.5256   26.229   0.4154   26.094   0.6339   26.330   0.5500  569.575   6.9258  572.223   5.9809 -2.648132 9.150830 
1 1 1    1   13    9 o  169.240   5.1579   2.3030   0.1403   2.2789   0.2102   2.3223   0.1884  168.279   7.7724  169.903   6.8991 -1.624496 10.39271 
1 1 1    1   13   10 o  439.369   5.0026   15.524   0.3532   15.418   0.4940   15.635   0.5053  437.684   7.0229  440.744   7.1338 -3.060120 10.01064 
1 1 1    1   13   11 o  102.951   7.8311   0.8591   0.1286   0.9380   0.1872   0.7885   0.1769  107.176   11.027   98.101   11.438 9.075745 15.88750 
1 1 1    1   13   12 f   27.270   12.284  -0.0567   0.1134  -0.1622   0.1569   0.0586   0.1641   28.600   13.430   40.286   16.313 -11.68555 21.12998 
1 1 1    1   13   13 o   54.713   14.837   0.2564   0.1337   0.1720   0.1827   0.3538   0.1963   49.143   17.872   63.969   18.220 -14.82657 25.52228 
1 1 1    1   13   14 o   83.328   12.097   0.5903   0.1573   0.4215   0.2301   0.7382   0.2154   67.923   19.842   92.090   15.074 -24.16685 24.91871 
1 1 1    1   13   15 o  135.199   8.3581   1.5273   0.1807   1.4962   0.2610   1.5559   0.2504  130.719   12.579  134.013   11.748 -3.294769 17.21181 
1 1 1    1   13   16 o   45.039   15.119   0.2089   0.1291   0.1699   0.1875   0.2440   0.1780   42.515   17.355   47.267   17.567 -4.751972 24.69382 
1 1 1    1   13   17 o   37.042   15.385   0.1741   0.1508  -0.0433   0.2033   0.4401   0.2248   29.710   14.317   49.053   19.349 -19.34300 24.06979 
1 1 1    1   13   18 o   50.629   16.487   0.4493   0.1539   0.3726   0.2273   0.5143   0.2091   36.597   16.830   44.578   18.277 -7.980755 24.84551 
1 1 1    1   13   19 o   29.593   13.754   0.3022   0.1578   0.3461   0.2249   0.2597   0.2214   26.924   13.382   25.619   12.818 1.304789 18.53049 
1 1 1    1   14    0 o  468.951   5.3293   17.681   0.4015   17.681   0.4015   17.681   0.4015  468.951   5.3293  468.951   5.3293 0.000000 0.000000 
1 1 1    1   14    1 o  569.323   3.5526   26.049   0.3250   25.870   0.4577   26.231   0.4617  567.304   5.0202  571.255   5.0291 -3.950623 7.105891 
1 1 1    1   14    2 o  384.283   3.7305   11.868   0.2304   11.738   0.3237   12.002   0.3279  382.118   5.2716  386.394   5.2812 -4.275757 7.461998 
1 1 1    1   14    3 o  205.567   4.0512   3.3966   0.1338   3.3523   0.1889   3.4412   0.1896  204.187   5.7568  206.879   5.7041 -2.691177 8.104179 
1 1 1    1   14    4 o  376.355   3.8591   11.385   0.2334   10.983   0.3277   11.799   0.3325  369.591   5.5168  383.076   5.4019 -13.48517 7.721132 
1 1 1    1   14    5 o  448.947   3.8486   16.200   0.2777   16.187   0.4001   16.212   0.3856  448.695   5.5495  449.046   5.3436 -0.3513184 7.703943 
1 1 1    1   14    6 o  578.266   4.1742   26.878   0.3879   26.908   0.5645   26.850   0.5339  578.479   6.0727  577.880   5.7492 0.5983276 8.362458 
1 1 1    1   14    7 o  403.200   4.2163   13.067   0.2732   13.238   0.3846   12.893   0.3881  405.761   5.8983  400.427   6.0317 5.334320 8.436321 
1 1 1    1   14    8 o  1035.34   5.0301   86.177   0.8369   85.678   1.1913   86.664   1.1760  1032.04   7.1829  1037.98   7.0502 -5.942505 10.06481 
1 1 1    1   14    9 o  892.914   5.0453   64.106   0.7240   65.953   1.0030   62.097   1.0460  905.420   6.8938  878.468   7.4092 26.95111 10.12031 
1 1 1    1   14   10 o  368.735   5.1095   10.935   0.3028   10.690   0.4330   11.169   0.4235  364.405   7.3942  372.498   7.0750 -8.093018 10.23371 
1 1 1    1   14   11 o  425.027   5.1230   14.535   0.3499   14.369   0.4926   14.704   0.4972  422.304   7.2583  427.199   7.2418 -4.895020 10.25313 
1 1 1    1   14   12 o  276.688   5.6618   6.1682   0.2517   6.1330   0.3650   6.2001   0.3477  275.474   8.2454  277.059   7.8084 -1.585114 11.35597 
1 1 1    1   14   13 o  184.888   7.2523   2.7697   0.2155   2.5202   0.2992   3.0386   0.3106  175.208   10.678  192.662   10.066 -17.45424 14.67457 
1 1 1    1   14   14 o  151.587   7.9372   1.8856   0.1927   1.5768   0.2707   2.2029   0.2743  136.481   12.479  162.608   10.556 -26.12685 16.34473 
1 1 1    1   14   15 o   77.967   12.362   0.5410   0.1497   0.5897   0.2172   0.4969   0.2067   77.689   17.779   70.920   18.082 6.769051 25.35871 
1 1 1    1   14   16 o   42.240   15.308   0.1842   0.1338   0.0433   0.1877   0.3300   0.1909   35.532   15.920   52.387   18.358 -16.85574 24.29992 
1 1 1    1   14   17 o   30.372   13.992   0.0489   0.1580  -0.1225   0.2250   0.2155   0.2219   28.504   14.022   37.713   17.067 -9.208483 22.08820 
1 1 1    1   14   18 o   22.604   11.172  -0.1001   0.1487  -0.2353   0.2187   0.0161   0.2028   23.512   11.888   27.085   13.321 -3.572853 17.85379 
1 1 1    1   14   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15    0 o  740.996   5.2016   44.138   0.6193   44.138   0.6193   44.138   0.6193  740.996   5.2016  740.996   5.2016 0.000000 0.000000 
1 1 1    1   15    1 o  774.075   3.7131   48.157   0.4619   48.460   0.6542   47.857   0.6522  776.401   5.2437  771.550   5.2599 4.851196 7.427133 
1 1 1    1   15    2 o  270.635   4.1435   5.8871   0.1802   5.7540   0.2523   6.0256   0.2574  267.512   5.8697  273.754   5.8520 -6.241974 8.288468 
1 1 1    1   15    3 o  461.473   3.8346   17.116   0.2844   17.119   0.4017   17.113   0.4026  461.444   5.4176  461.364   5.4298 0.7965088E-01 7.670282 
1 1 1    1   15    4 o  253.404   3.9202   5.1611   0.1596   5.0581   0.2309   5.2555   0.2210  250.819   5.7277  255.677   5.3786 -4.857971 7.857200 
1 1 1    1   15    5 o  525.076   4.0004   22.160   0.3376   22.073   0.4755   22.247   0.4792  523.974   5.6475  526.030   5.6692 -2.055359 8.002126 
1 1 1    1   15    6 o  381.713   4.0522   11.711   0.2486   11.654   0.3403   11.776   0.3639  380.732   5.5623  382.704   5.9172 -1.972595 8.121164 
1 1 1    1   15    7 o  337.260   4.5446   9.1430   0.2463   9.3340   0.3487   8.9529   0.3479  340.699   6.3699  333.665   6.4885 7.033325 9.092658 
1 1 1    1   15    8 o  172.483   5.0169   2.3918   0.1391   2.0502   0.1994   2.7149   0.1940  159.630   7.7749  183.728   6.5701 -24.09760 10.17916 
1 1 1    1   15    9 o  394.313   4.6137   12.500   0.2924   12.620   0.4119   12.379   0.4150  396.080   6.4720  392.275   6.5829 3.804993 9.231519 
1 1 1    1   15   10 o  205.328   5.7454   3.3918   0.1896   3.3190   0.2623   3.4713   0.2743  202.991   8.0423  207.586   8.2213 -4.595642 11.50077 
1 1 1    1   15   11 o   36.682   13.647   0.0837   0.1075   0.1841   0.1511  -0.0191   0.1529   48.900   16.358   34.565   14.962 14.33551 22.16844 
1 1 1    1   15   12 o  116.915   8.6973   1.1123   0.1622   1.0991   0.2219   1.1275   0.2378  115.529   12.135  116.852   12.875 -1.322495 17.69282 
1 1 1    1   15   13 o  160.898   7.9123   2.1033   0.2046   2.1696   0.2940   2.0411   0.2848  162.097   11.359  157.206   11.351 4.891525 16.05866 
1 1 1    1   15   14 o   84.763   10.950   0.6086   0.1457   0.8141   0.2066   0.4054   0.2054   96.973   13.632   66.246   18.557 30.72684 23.02627 
1 1 1    1   15   15 o   55.132   15.361   0.2917   0.1412   0.3218   0.2009   0.2623   0.1984   56.410   18.860   52.032   18.664 4.377975 26.53425 
1 1 1    1   15   16 o   52.109   15.364   0.2988   0.1374   0.2956   0.1955   0.3019   0.1932   48.804   18.355   49.310   18.304 -0.5059624 25.92220 
1 1 1    1   15   17 o   34.025   14.777   0.1379   0.1502   0.1158   0.2083   0.1620   0.2167   33.652   15.695   35.258   16.293 -1.605743 22.62250 
1 1 1    1   15   18 o   38.375   15.483   0.2917   0.1472   0.3816   0.2174   0.2156   0.2001   36.592   16.690   31.775   14.997 4.816725 22.43762 
1 1 1    1   16    0 o  773.892   5.2940   48.144   0.6583   48.144   0.6583   48.144   0.6583  773.892   5.2940  773.892   5.2940 0.000000 0.000000 
1 1 1    1   16    1 o  410.537   3.6153   13.545   0.2385   13.573   0.3370   13.518   0.3376  410.904   5.1043  410.068   5.1227 0.8363037 7.231555 
1 1 1    1   16    2 f  218.924   3.7469   3.8520   0.1318   3.7610   0.1851   3.9457   0.1878  216.294   5.3246  221.542   5.2750 -5.248276 7.495143 
1 1 1    1   16    3 o  700.901   3.9849   39.484   0.4488   39.606   0.6356   39.363   0.6339  701.883   5.6348  699.719   5.6379 2.163208 7.971020 
1 1 1    1   16    4 o  444.547   3.9338   15.883   0.2810   16.229   0.3989   15.543   0.3960  449.292   5.5249  439.696   5.6039 9.595764 7.869481 
1 1 1    1   16    5 o  452.419   3.8638   16.451   0.2809   16.294   0.3948   16.611   0.3998  450.204   5.4570  454.559   5.4729 -4.354248 7.728641 
1 1 1    1   16    6 o  590.159   4.3608   27.994   0.4136   28.265   0.5793   27.713   0.5906  592.911   6.0798  587.078   6.2605 5.833252 8.726840 
1 1 1    1   16    7 o  283.530   5.2423   6.4626   0.2389   5.9622   0.3338   6.9877   0.3419  272.248   7.6303  294.751   7.2183 -22.50247 10.50358 
1 1 1    1   16    8 o  149.960   5.3735   1.8081   0.1295   1.9474   0.1822   1.6658   0.1841  155.586   7.2864  143.659   8.0062 11.92738 10.82543 
1 1 1    1   16    9 o  444.482   4.5836   15.884   0.3274   16.091   0.4644   15.679   0.4616  447.232   6.4617  441.472   6.5070 5.759430 9.170264 
1 1 1    1   16   10 o  114.986   7.0259   1.0685   0.1292   1.0070   0.1739   1.1441   0.1930  111.300   9.8265  118.642   10.221 -7.342133 14.17840 
1 1 1    1   16   11 o  127.396   7.3054   1.3127   0.1489   1.2780   0.2110   1.3472   0.2103  125.238   10.582  128.657   10.256 -3.418709 14.73624 
1 1 1    1   16   12 o  108.870   8.1521   0.9646   0.1416   0.7861   0.1981   1.1509   0.2024   97.196   13.011  118.459   10.750 -21.26293 16.87789 
1 1 1    1   16   13 f   97.260   9.3127   0.7799   0.1438   0.7601   0.2028   0.8000   0.2039   94.623   13.736   97.235   13.405 -2.611404 19.19307 
1 1 1    1   16   14 o   52.248   14.707   0.2441   0.1287   0.2953   0.1820   0.1929   0.1821   56.961   17.864   48.929   17.835 8.031281 25.24301 
1 1 1    1   16   15 o   76.995   12.683   0.5417   0.1515   0.1673   0.2130   0.9244   0.2154   45.637   18.549   99.937   13.777 -54.30032 23.10545 
1 1 1    1   16   16 o   57.258   14.922   0.3596   0.1387   0.7385   0.2033   0.0298   0.1897   81.517   16.091   33.989   15.536 47.52826 22.36753 
1 1 1    1   16   17 o   34.692   14.880   0.1556   0.1486   0.0347   0.2076   0.2827   0.2128   30.874   14.770   39.522   17.368 -8.647852 22.79885 
1 1 1    1   16   18 o   43.728   16.240   0.3871   0.1521   0.4164   0.2143   0.3573   0.2160   37.218   16.813   34.962   16.195 2.255474 23.34441 
1 1 1    1   17    0 o   25.286   13.398   0.0741   0.0731   0.0741   0.0731   0.0741   0.0731   25.286   13.398   25.286   13.398 0.000000 0.000000 
1 1 1    1   17    1 o  458.583   3.7720   16.901   0.2780   16.982   0.3827   16.812   0.4044  459.620   5.1819  457.305   5.5025 2.314728 7.558437 
1 1 1    1   17    2 o  603.069   3.9397   29.230   0.3818   29.103   0.5376   29.360   0.5423  601.676   5.5605  604.324   5.5842 -2.648132 7.880560 
1 1 1    1   17    3 o  346.543   3.7642   9.6516   0.2096   9.4952   0.2952   9.8108   0.2978  343.683   5.3442  349.349   5.3041 -5.665375 7.529539 
1 1 1    1   17    4 o   43.482   8.8283   0.1576   0.0596   0.1649   0.0835   0.1501   0.0850   44.437   11.582   42.597   11.938 1.840019 16.63259 
1 1 1    1   17    5 o  682.273   4.1432   37.413   0.4543   37.168   0.6399   37.661   0.6450  679.944   5.8563  684.436   5.8642 -4.492188 8.287660 
1 1 1    1   17    6 o  495.941   4.3913   19.769   0.3500   19.779   0.4867   19.758   0.5036  495.991   6.1062  495.715   6.3218 0.2765503 8.789299 
1 1 1    1   17    7 o  298.118   4.6535   7.1441   0.2229   7.1443   0.3059   7.1438   0.3255  298.066   6.3874  298.042   6.7966 0.2471924E-01 9.327002 
1 1 1    1   17    8 o  164.991   5.1123   2.1887   0.1355   2.3202   0.1916   2.0570   0.1918  169.829   7.0217  159.894   7.4628 9.934921 10.24686 
1 1 1    1   17    9 o  184.970   5.1618   2.7514   0.1534   2.8716   0.2172   2.6315   0.2168  188.896   7.1538  180.812   7.4619 8.083374 10.33717 
1 1 1    1   17   10 f  208.264   5.4181   3.4897   0.1813   3.4642   0.2542   3.5161   0.2587  207.368   7.6282  208.909   7.7074 -1.540787 10.84401 
1 1 1    1   17   11 o  101.960   8.6297   0.8457   0.1401   1.0629   0.2020   0.6443   0.1944  113.976   11.170   87.833   14.265 26.14243 18.11777 
1 1 1    1   17   12 o   52.354   14.185   0.2333   0.1223   0.2110   0.1659   0.2599   0.1810   51.447   17.137   56.071   17.846 -4.623863 24.74157 
1 1 1    1   17   13 o  179.595   6.7003   2.6178   0.1934   2.4741   0.2704   2.7681   0.2766  173.375   9.7464  183.564   9.4086 -10.18883 13.54668 
1 1 1    1   17   14 o   33.270   13.985   0.0303   0.1268   0.1475   0.1801  -0.0851   0.1786   45.285   17.473   32.886   15.048 12.39918 23.06017 
1 1 1    1   17   15 o   73.963   12.758   0.5077   0.1462   0.5484   0.2081   0.4681   0.2053   72.229   17.998   65.935   18.579 6.293869 25.86654 
1 1 1    1   17   16 o   46.635   15.724   0.2577   0.1397   0.3515   0.1967   0.1622   0.1984   50.502   18.517   39.358   17.039 11.14398 25.16368 
1 1 1    1   17   17 o   28.834   13.507   0.0293   0.1571  -0.0778   0.2192   0.1422   0.2252   28.397   13.943   33.954   15.990 -5.557396 21.21537 
1 1 1    1   17   18 o   19.337   9.7161  -0.1836   0.1340  -0.2526   0.1923  -0.1184   0.1868   21.396   10.854   23.070   11.575 -1.674690 15.86814 
1 1 1    1   18    0 o  371.718   5.2685   11.112   0.3146   11.112   0.3146   11.112   0.3146  371.718   5.2685  371.718   5.2685 0.000000 0.000000 
1 1 1    1   18    1 o  492.981   3.9425   19.532   0.3123   19.411   0.4400   19.654   0.4434  491.400   5.5723  494.463   5.5801 -3.063782 7.885894 
1 1 1    1   18    2 o  375.570   3.9688   11.336   0.2395   11.143   0.3366   11.535   0.3410  372.308   5.6253  378.797   5.6016 -6.489258 7.938643 
1 1 1    1   18    3 f  149.792   4.4664   1.8034   0.1075   1.8586   0.1530   1.7496   0.1511  152.044   6.2632  147.518   6.3729 4.526733 8.935431 
1 1 1    1   18    4 o  622.863   4.2033   31.181   0.4207   31.637   0.5792   30.670   0.6121  627.336   5.7456  617.651   6.1670 9.684692 8.428720 
1 1 1    1   18    5 o  331.268   4.1979   8.8199   0.2235   8.9104   0.3289   8.7423   0.3045  332.910   6.1486  329.768   5.7469 3.142212 8.416207 
1 1 1    1   18    6 o  255.167   4.4793   5.2334   0.1837   4.8723   0.2503   5.6548   0.2704  246.164   6.3273  265.194   6.3445 -19.03027 8.960261 
1 1 1    1   18    7 o  276.693   5.1636   6.1548   0.2296   5.7207   0.3318   6.5536   0.3180  266.665   7.7429  285.454   6.9328 -18.78906 10.39311 
1 1 1    1   18    8 o  432.100   4.3678   15.009   0.3033   14.849   0.4247   15.176   0.4333  429.681   6.1508  434.391   6.2066 -4.709961 8.738090 
1 1 1    1   18    9 o  341.081   4.8240   9.3550   0.2644   8.9945   0.3665   9.7462   0.3818  334.312   6.8224  348.000   6.8274 -13.68811 9.651871 
1 1 1    1   18   10 o   97.285   8.4715   0.7689   0.1311   0.8474   0.1833   0.6867   0.1876  101.740   11.408   91.129   13.197 10.61111 17.44417 
1 1 1    1   18   11 o  210.896   6.3671   3.5857   0.2158   3.2576   0.3091   3.8976   0.3014  200.592   9.5886  219.585   8.5412 -18.99319 12.84106 
1 1 1    1   18   12 o  207.886   6.5325   3.4939   0.2182   3.2748   0.3047   3.7247   0.3127  200.589   9.4525  214.027   9.0921 -13.43843 13.11549 
1 1 1    1   18   13 o   89.803   10.403   0.6739   0.1473   0.6329   0.2011   0.7213   0.2165   85.188   15.252   91.033   15.343 -5.844292 21.63410 
1 1 1    1   18   14 o  101.574   9.5074   0.8715   0.1534   0.8506   0.2163   0.8926   0.2175   97.539   14.218  100.176   13.886 -2.636543 19.87411 
1 1 1    1   18   15 o   41.932   15.684   0.1640   0.1424   0.1963   0.2070   0.1350   0.1962   45.536   18.362   41.797   17.470 3.739689 25.34490 
1 1 1    1   18   16 f   68.263   15.353   0.5311   0.1643   0.2275   0.2312   0.8411   0.2336   41.715   18.223   81.472   18.292 -39.75730 25.81981 
1 1 1    1   18   17 o   34.813   14.884   0.1653   0.1478   0.0205   0.2062   0.3184   0.2120   30.059   14.469   40.440   17.560 -10.38114 22.75276 
1 1 1    1   18   18 o   27.743   14.183   0.2314   0.3819   0.1018   0.7065   0.2849   0.4539   26.985   14.007   27.807   14.291 -0.8220501 20.01098 
1 1 1    1   19    0 o  660.567   6.0855   35.081   0.6459   35.081   0.6459   35.081   0.6459  660.567   6.0855  660.567   6.0855 0.000000 0.000000 
1 1 1    1   19    1 o  606.455   4.1377   29.559   0.4032   30.251   0.5936   28.965   0.5495  613.436   6.0219  600.273   5.6963 13.16302 8.289214 
1 1 1    1   19    2 o  677.749   4.0579   36.916   0.4420   37.528   0.6000   36.191   0.6534  683.274   5.4647  670.963   6.0601 12.31104 8.160142 
1 1 1    1   19    3 o  203.971   4.4447   3.3438   0.1457   3.3563   0.1993   3.3295   0.2134  204.326   6.0709  203.501   6.5270 0.8253937 8.913881 
1 1 1    1   19    4 o  308.163   4.1906   7.6323   0.2075   7.2634   0.2897   8.0209   0.2974  300.582   5.9985  315.872   5.8583 -15.28958 8.384619 
1 1 1    1   19    5 o  329.495   4.4284   8.7260   0.2345   8.9567   0.3327   8.4983   0.3305  333.773   6.2028  325.114   6.3265 8.658264 8.859984 
1 1 1    1   19    6 o  712.680   4.3225   40.824   0.4950   41.105   0.7007   40.544   0.6995  715.011   6.0980  710.110   6.1300 4.901062 8.646535 
1 1 1    1   19    7 o  348.022   4.5171   9.7361   0.2526   9.8408   0.3509   9.6235   0.3640  349.818   6.2416  345.919   6.5486 3.899414 9.046667 
1 1 1    1   19    8 o  423.604   4.6155   14.426   0.3142   14.657   0.4426   14.193   0.4461  426.850   6.4521  420.028   6.6092 6.822296 9.236357 
1 1 1    1   19    9 o   81.685   9.3106   0.5448   0.1200   0.4674   0.1651   0.6316   0.1748   74.758   14.265   87.479   12.814 -12.72133 19.17529 
1 1 1    1   19   10 f  395.139   5.1371   12.564   0.3262   12.314   0.4572   12.824   0.4656  390.878   7.2780  398.907   7.2630 -8.029083 10.28202 
1 1 1    1   19   11 o  211.413   5.8173   3.6030   0.1976   3.7052   0.2776   3.4979   0.2814  214.072   8.0701  207.938   8.4218 6.134491 11.66422 
1 1 1    1   19   12 o   35.013   13.887   0.0579   0.1164   0.1656   0.1560  -0.0773   0.1748   46.927   16.584   33.822   15.241 13.10482 22.52382 
1 1 1    1   19   13 o  109.568   8.9335   0.9931   0.1559   0.8621   0.2258   1.1126   0.2156   99.718   14.515  114.809   11.857 -15.09102 18.74255 
1 1 1    1   19   14 o   59.781   14.610   0.3323   0.1392   0.2601   0.1978   0.4030   0.1959   52.710   18.666   63.950   18.192 -11.23986 26.06431 
1 1 1    1   19   15 o   28.086   12.997  -0.0555   0.1386  -0.0061   0.1996  -0.1015   0.1926   34.934   15.956   31.148   14.705 3.785387 21.69808 
1 1 1    1   19   16 o   39.835   15.213   0.1882   0.1356   0.2619   0.1945   0.1185   0.1891   43.287   17.673   36.054   16.079 7.233780 23.89235 
1 1 1    1   19   17 o   31.540   14.052   0.1114   0.1441  -0.0073   0.2045   0.2282   0.2029   28.982   14.061   36.323   16.390 -7.340612 21.59517 
1 1 1    1   20    0 o  428.049   6.1368   14.736   0.4219   14.736   0.4219   14.736   0.4219  428.049   6.1368  428.049   6.1368 0.000000 0.000000 
1 1 1    1   20    1 o  775.327   4.3587   48.313   0.5431   48.330   0.7697   48.295   0.7663  775.368   6.1776  775.094   6.1523 0.2745972 8.718617 
1 1 1    1   20    2 o  181.433   4.9665   2.6458   0.1448   2.7309   0.2061   2.5628   0.2035  184.298   6.9587  178.536   7.0930 5.762695 9.936507 
1 1 1    1   20    3 o  298.698   4.4998   7.1708   0.2160   7.4597   0.3132   6.9088   0.2983  304.613   6.3981  293.150   6.3315 11.46326 9.001264 
1 1 1    1   20    4 o  502.349   4.1789   20.282   0.3373   20.021   0.4729   20.552   0.4814  499.048   5.8962  505.617   5.9250 -6.568268 8.358878 
1 1 1    1   20    5 o  593.349   4.0917   28.296   0.3901   28.422   0.5500   28.168   0.5535  594.590   5.7559  591.927   5.8194 2.662659 8.185094 
1 1 1    1   20    6 o  609.756   4.4161   29.885   0.4327   30.031   0.6084   29.736   0.6156  611.130   6.1946  608.117   6.2997 3.013123 8.835111 
1 1 1    1   20    7 o  604.936   4.2887   29.416   0.4169   29.674   0.5883   29.156   0.5909  607.459   6.0268  602.119   6.1069 5.339539 8.579950 
1 1 1    1   20    8 o  254.620   5.0916   5.2133   0.2083   5.5270   0.2941   4.8972   0.2952  262.079   6.9826  246.670   7.4468 15.40921 10.20837 
1 1 1    1   20    9 o  463.472   4.9249   17.278   0.3668   16.598   0.5135   17.986   0.5242  454.020   7.0374  472.638   6.9014 -18.61850 9.856717 
1 1 1    1   20   10 o  126.735   7.6414   1.3003   0.1549   1.3753   0.2119   1.2141   0.2270  129.981   10.227  121.814   11.742 8.167244 15.57133 
1 1 1    1   20   11 o  166.238   6.7506   2.2318   0.1803   2.2638   0.2488   2.1964   0.2617  166.789   9.3209  164.130   9.9705 2.659378 13.64882 
1 1 1    1   20   12 o   57.070   14.155   0.2820   0.1292   0.2052   0.1746   0.3747   0.1920   50.892   17.573   65.243   17.812 -14.35067 25.02180 
1 1 1    1   20   13 o   58.967   14.101   0.3090   0.1318   0.3440   0.1895   0.2762   0.1835   61.269   18.034   55.657   17.994 5.612316 25.47563 
1 1 1    1   20   14 o   61.886   14.605   0.3612   0.1429   0.3260   0.1972   0.4000   0.2073   56.866   18.673   62.408   18.983 -5.541935 26.62746 
1 1 1    1   20   15 o   88.040   11.550   0.7264   0.1595   0.4791   0.2244   0.9785   0.2266   61.603   19.899   98.107   14.836 -36.50452 24.82125 
1 1 1    1   20   16 o   45.226   15.954   0.2631   0.1444   0.2778   0.2042   0.2485   0.2041   43.371   17.949   41.826   17.671 1.545158 25.18795 
1 1 1    1   20   17 o   27.372   12.725   0.0355   0.1352  -0.0437   0.1931   0.1116   0.1894   27.264   13.324   31.451   14.764 -4.186790 19.88673 
1 1 1    1   21    0 o  395.070   6.5382   12.556   0.4148   12.556   0.4148   12.556   0.4148  395.070   6.5382  395.070   6.5382 0.000000 0.000000 
1 1 1    1   21    1 f  267.332   4.8234   5.7440   0.2072   5.9632   0.3174   5.5811   0.2736  272.334   7.2521  263.483   6.4609 8.850830 9.712730 
1 1 1    1   21    2 o  344.773   4.4961   9.5535   0.2491   9.4774   0.3514   9.6304   0.3532  343.351   6.3691  346.112   6.3495 -2.760590 8.993430 
1 1 1    1   21    3 o  780.391   4.5155   48.947   0.5663   48.943   0.8004   48.951   0.8013  780.248   6.3836  780.312   6.3900 -0.6414795E-01 9.032277 
1 1 1    1   21    4 o  720.453   4.3513   41.717   0.5038   42.154   0.7041   41.259   0.7212  724.117   6.0504  716.375   6.2644 7.741882 8.709177 
1 1 1    1   21    5 o  340.412   4.2944   9.3139   0.2349   9.1295   0.3343   9.4938   0.3302  336.969   6.1728  343.634   5.9802 -6.664795 8.594569 
1 1 1    1   21    6 o  469.331   4.3019   17.705   0.3245   16.762   0.4569   18.665   0.4608  456.562   6.2275  481.798   5.9519 -25.23605 8.614315 
1 1 1    1   21    7 o  225.057   4.8848   4.0722   0.1767   4.2019   0.2479   3.9383   0.2519  228.549   6.7488  221.252   7.0838 7.297806 9.784031 
1 1 1    1   21    8 o  138.845   6.1390   1.5510   0.1370   1.4819   0.1886   1.6281   0.1993  135.350   8.7169  141.891   8.7826 -6.540726 12.37408 
1 1 1    1   21    9 f  382.469   4.8500   11.767   0.2981   11.972   0.4209   11.562   0.4222  385.560   6.7932  378.880   6.9348 6.680115 9.707673 
1 1 1    1   21   10 o  113.244   7.6428   1.0398   0.1383   0.8441   0.1880   1.2707   0.2041  101.278   11.768  124.824   10.267 -23.54554 15.61758 
1 1 1    1   21   11 o  275.823   5.5210   6.1373   0.2447   6.2101   0.3420   6.0608   0.3504  276.938   7.6837  273.510   7.9713 3.428375 11.07166 
1 1 1    1   21   12 o  101.601   9.1130   0.8510   0.1472   0.7777   0.1974   0.9426   0.2209   95.783   13.176  105.536   13.322 -9.753036 18.73717 
1 1 1    1   21   13 o   83.546   10.411   0.5928   0.1367   0.5741   0.1813   0.6174   0.2082   80.222   14.603   82.303   16.321 -2.081276 21.90065 
1 1 1    1   21   14 o  103.659   10.326   0.9385   0.1697   1.1581   0.2468   0.7415   0.2338  111.648   14.071   85.951   17.518 25.69734 22.46932 
1 1 1    1   21   15 f   58.681   16.772   0.3929   0.1661   0.2974   0.2433   0.4762   0.2272   48.248   19.740   59.947   20.058 -11.69965 28.14213 
1 1 1    1   21   16 o   33.353   14.271   0.1016   0.1361   0.1532   0.1931   0.0506   0.1918   37.066   16.406   32.937   15.259 4.129700 22.40473 
1 1 1    1   21   17 o   27.335   12.806   0.0425   0.1413   0.0004   0.1928   0.0914   0.2076   27.665   13.474   30.218   14.538 -2.553366 19.82187 
1 1 1    1   22    0 o  256.444   5.8375   5.2939   0.2403   5.2939   0.2403   5.2939   0.2403  256.444   5.8375  256.444   5.8375 0.000000 0.000000 
1 1 1    1   22    1 o  599.282   3.9602   28.862   0.3814   29.196   0.5418   28.534   0.5370  602.678   5.5939  595.805   5.6084 6.873291 7.921239 
1 1 1    1   22    2 f  597.321   4.2060   28.675   0.4037   28.907   0.6047   28.488   0.5423  599.648   6.2758  595.313   5.6684 4.335266 8.456689 
1 1 1    1   22    3 f  549.987   4.5212   24.312   0.3996   24.367   0.5672   24.257   0.5631  550.531   6.4107  549.287   6.3792 1.243958 9.043866 
1 1 1    1   22    4 o  189.778   4.6526   2.8948   0.1419   2.8432   0.1982   2.9492   0.2032  188.044   6.5591  191.516   6.6029 -3.472595 9.306997 
1 1 1    1   22    5 o  292.852   4.3515   6.8933   0.2048   6.9644   0.2885   6.8211   0.2908  294.308   6.0993  291.260   6.2123 3.047546 8.705958 
1 1 1    1   22    6 o   44.511   11.875   0.1652   0.0865   0.1825   0.1198   0.1464   0.1251   47.460   14.425   44.138   14.882 3.322521 20.72588 
1 1 1    1   22    7 o   72.204   9.4897   0.4272   0.1074   0.3729   0.1459   0.4915   0.1589   66.700   14.052   76.925   13.334 -10.22498 19.37171 
1 1 1    1   22    8 o  150.096   6.5278   1.8132   0.1575   1.6793   0.2152   1.9676   0.2310  144.019   9.3485  155.950   9.2588 -11.93065 13.15753 
1 1 1    1   22    9 o  320.919   5.4723   8.2898   0.2822   8.6124   0.3854   7.9168   0.4144  326.872   7.3369  313.266   8.2318 13.60666 11.02693 
1 1 1    1   22   10 o  159.470   6.7366   2.0521   0.1726   2.2672   0.2400   1.8214   0.2485  167.109   8.9689  149.445   10.414 17.66393 13.74395 
1 1 1    1   22   11 f  183.177   6.3749   2.7127   0.1877   2.8660   0.2624   2.5521   0.2685  187.785   8.6939  176.768   9.4874 11.01741 12.86834 
1 1 1    1   22   12 o   26.442   12.010  -0.0590   0.1111   0.0608   0.1556  -0.1838   0.1587   38.702   15.804   27.602   13.124 11.10027 20.54248 
1 1 1    1   22   13 o  100.403   9.3498   0.8497   0.1491   0.7082   0.2008   1.0234   0.2226   88.708   14.597  107.984   13.096 -19.27581 19.61093 
1 1 1    1   22   14 o  138.749   8.8064   1.6533   0.1953   1.7722   0.2770   1.5358   0.2755  139.246   12.512  128.245   13.575 11.00150 18.46169 
1 1 1    1   22   15 o   86.494   11.263   0.7106   0.1528   0.6299   0.2150   0.7931   0.2174   72.085   18.473   84.384   16.620 -12.29896 24.84886 
1 1 1    1   22   16 o   43.221   15.669   0.2436   0.1403   0.0938   0.1965   0.3991   0.2002   34.331   15.737   50.088   18.626 -15.75768 24.38430 
1 1 1    1   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    0 o  665.073   6.0858   35.563   0.6503   35.563   0.6503   35.563   0.6503  665.073   6.0858  665.073   6.0858 0.000000 0.000000 
1 1 1    1   23    1 o  410.441   4.8334   13.540   0.3188   13.778   0.4526   13.306   0.4491  413.968   6.8036  406.806   6.8699 7.162567 9.668737 
1 1 1    1   23    2 o  437.700   4.6550   15.398   0.3274   15.397   0.4533   15.399   0.4735  437.624   6.4452  437.639   6.7327 -0.1586914E-01 9.320401 
1 1 1    1   23    3 f  123.298   5.4695   1.2221   0.1084   1.0724   0.1509   1.3814   0.1557  115.176   8.2074  130.855   7.4360 -15.67824 11.07497 
1 1 1    1   23    4 o  379.200   4.1995   11.557   0.2559   11.635   0.3612   11.479   0.3626  380.418   5.9089  377.851   5.9713 2.567841 8.400699 
1 1 1    1   23    5 o  588.113   4.2492   27.801   0.4016   27.894   0.5646   27.706   0.5713  588.986   5.9651  586.998   6.0567 1.988770 8.500903 
1 1 1    1   23    6 o  196.400   5.0824   3.1013   0.1604   3.1348   0.2253   3.0668   0.2285  197.397   7.1012  195.238   7.2820 2.159027 10.17129 
1 1 1    1   23    7 o  172.796   5.8976   2.4019   0.1638   2.3987   0.2274   2.4052   0.2361  172.592   8.1976  172.810   8.5010 -0.2183228 11.80970 
1 1 1    1   23    8 o  414.828   5.3240   13.845   0.3549   14.085   0.4861   13.571   0.5194  418.174   7.2340  410.380   7.8755 7.794220 10.69360 
1 1 1    1   23    9 o   45.602   14.302   0.1680   0.1166   0.2137   0.1620   0.1187   0.1681   51.896   16.916   44.757   16.976 7.139496 23.96511 
1 1 1    1   23   10 f  164.840   6.4738   2.1935   0.1715   2.4239   0.2406   1.9555   0.2445  172.747   8.6947  154.859   9.8761 17.88808 13.15808 
1 1 1    1   23   11 o  185.269   6.2376   2.7772   0.1857   2.6622   0.2573   2.9021   0.2683  180.760   8.8585  188.732   8.8459 -7.972580 12.51895 
1 1 1    1   23   12 f  109.445   8.1774   0.9874   0.1428   1.2198   0.2012   0.7518   0.2026  120.778   10.472   93.124   13.971 27.65399 17.45971 
1 1 1    1   23   13 o   57.494   14.952   0.3090   0.1394   0.2985   0.1907   0.3210   0.2044   55.607   18.365   57.284   19.020 -1.677231 26.43891 
1 1 1    1   23   14 o   61.036   14.899   0.3732   0.1449   0.5061   0.1996   0.2254   0.2105   68.322   17.949   47.249   18.696 21.07277 25.91738 
1 1 1    1   23   15 o   42.844   15.532   0.2048   0.1378   0.1552   0.1912   0.2584   0.1988   39.748   16.959   45.513   18.118 -5.765320 24.81707 
1 1 1    1   23   16 o   33.853   14.618   0.1196   0.1453   0.2607   0.2219   0.0136   0.1922   40.351   17.733   30.917   14.624 9.433460 22.98484 
1 1 1    1   24    0 f  362.950   6.8376   10.601   0.3985   10.601   0.3985   10.601   0.3985  362.950   6.8376  362.950   6.8376 0.000000 0.000000 
1 1 1    1   24    1 o  769.094   4.5820   47.542   0.5663   48.000   0.8049   47.093   0.7969  772.671   6.4823  765.331   6.4795 7.340149 9.165405 
1 1 1    1   24    2 o  468.737   4.3720   17.659   0.3293   17.333   0.4639   17.990   0.4676  464.323   6.2174  473.039   6.1509 -8.715637 8.745820 
1 1 1    1   24    3 o  159.224   5.0197   2.0379   0.1284   1.7879   0.1793   2.3016   0.1841  148.908   7.5158  169.182   6.7720 -20.27386 10.11669 
1 1 1    1   24    4 o  761.656   4.2615   46.629   0.5216   46.183   0.7336   47.084   0.7418  757.878   6.0234  765.230   6.0320 -7.352600 8.524445 
1 1 1    1   24    5 o  406.931   4.6158   13.312   0.3018   13.215   0.4189   13.417   0.4354  405.348   6.4303  408.428   6.6332 -3.080017 9.238399 
1 1 1    1   24    6 o  212.954   5.3741   3.6468   0.1839   3.6248   0.2573   3.6698   0.2629  212.223   7.5451  213.532   7.6630 -1.308823 10.75402 
1 1 1    1   24    7 o   77.162   9.7827   0.4878   0.1186   0.4239   0.1644   0.5570   0.1712   71.020   14.883   81.921   13.471 -10.90076 20.07416 
1 1 1    1   24    8 o   53.098   13.256   0.2377   0.1128   0.1631   0.1505   0.3332   0.1703   47.058   16.311   62.790   16.615 -15.73222 23.28292 
1 1 1    1   24    9 o  216.924   6.0862   3.7929   0.2122   3.9931   0.2987   3.5892   0.3014  222.261   8.3639  210.639   8.9030 11.62204 12.21548 
1 1 1    1   24   10 o   58.099   13.127   0.2879   0.1197   0.3236   0.1654   0.2488   0.1733   61.319   16.448   54.861   17.463 6.457817 23.98938 
1 1 1    1   24   11 o  116.880   8.0428   1.1178   0.1501   1.1976   0.2056   1.0266   0.2198  120.169   10.760  110.538   12.598 9.630692 16.56799 
1 1 1    1   24   12 o   93.732   10.791   0.7447   0.1596   0.6816   0.2443   0.7917   0.2107   85.687   18.297   94.938   14.254 -9.250923 23.19338 
1 1 1    1   24   13 o   42.758   15.862   0.1541   0.1450   0.0512   0.2003   0.2675   0.2103   39.625   17.138   52.606   19.168 -12.98112 25.71208 
1 1 1    1   24   14 o   47.274   16.058   0.2335   0.1457   0.1748   0.2002   0.2995   0.2123   43.494   17.865   51.107   19.146 -7.613194 26.18652 
1 1 1    1   24   15 o   50.284   16.115   0.2969   0.1474   0.0924   0.2042   0.5195   0.2130   36.992   16.588   62.486   19.285 -25.49320 25.43796 
1 1 1    1   24   16 o   30.741   14.005   0.0673   0.1525   0.0974   0.2160   0.0373   0.2154   33.346   15.689   31.614   15.103 1.731710 21.77732 
1 1 1    1   25    0 o  146.940   8.5071   1.7539   0.1993   1.7539   0.1993   1.7539   0.1993  146.940   8.5071  146.940   8.5071 0.000000 0.000000 
1 1 1    1   25    1 o  380.401   4.5721   11.631   0.2795   11.050   0.4012   12.179   0.3896  370.707   6.7342  389.197   6.2294 -18.49020 9.173592 
1 1 1    1   25    2 o  269.059   4.5883   5.8189   0.1984   5.8099   0.2902   5.8268   0.2718  268.794   6.7187  269.198   6.2831 -0.4039307 9.198834 
1 1 1    1   25    3 o  400.437   4.6406   12.889   0.2986   12.540   0.4609   13.142   0.3920  394.852   7.2640  404.287   6.0341 -9.434448 9.443339 
1 1 1    1   25    4 o  242.749   4.7648   4.7371   0.1859   4.8419   0.2646   4.6351   0.2612  245.357   6.7107  240.058   6.7699 5.298615 9.532301 
1 1 1    1   25    5 o  206.785   5.4450   3.4385   0.1809   3.4912   0.2504   3.3809   0.2617  208.290   7.4814  204.953   7.9466 3.337036 10.91419 
1 1 1    1   25    6 o  298.298   5.9530   7.1584   0.2854   7.2614   0.4326   7.0791   0.3797  300.202   8.9683  296.497   7.9681 3.705811 11.99668 
1 1 1    1   25    7 o   61.060   13.693   0.3141   0.1310  -0.0082   0.1912   0.5998   0.1800   39.406   16.889   84.984   13.641 -45.57760 21.71010 
1 1 1    1   25    8 o  117.876   7.4955   1.1253   0.1412   1.3352   0.1991   0.9126   0.2004  128.126   9.7438  105.381   12.050 22.74562 15.49670 
1 1 1    1   25    9 o  227.278   5.8335   4.1649   0.2131   4.0530   0.2901   4.2959   0.3140  223.852   8.0636  230.383   8.4803 -6.531403 11.70207 
1 1 1    1   25   10 o   95.487   9.1034   0.7486   0.1380   0.6367   0.1889   0.8766   0.2021   86.683   14.043  102.489   12.529 -15.80616 18.81949 
1 1 1    1   25   11 o   60.233   14.105   0.3178   0.1341   0.5011   0.1833   0.1065   0.1968   75.415   15.638   44.873   17.971 30.54266 23.82204 
1 1 1    1   25   12 o   83.302   11.827   0.6014   0.1539   0.7783   0.2174   0.4236   0.2179   93.027   15.055   66.189   19.297 26.83799 24.47494 
1 1 1    1   25   13 o   98.082   9.9372   0.8353   0.1545   0.7126   0.2081   0.9860   0.2305   86.069   15.621  102.749   14.352 -16.67972 21.21310 
1 1 1    1   25   14 o   28.092   12.938  -0.0448   0.1350  -0.0682   0.1795  -0.0144   0.2048   31.086   14.522   34.788   15.990 -3.701183 21.60016 
1 1 1    1   25   15 o   23.030   11.230  -0.1624   0.1351  -0.2600   0.1892  -0.0611   0.1928   25.468   12.590   30.644   14.539 -5.175833 19.23268 
1 1 1    1   26    0 o  336.585   6.5754   9.1192   0.3554   9.1192   0.3554   9.1192   0.3554  336.585   6.5754  336.585   6.5754 0.000000 0.000000 
1 1 1    1   26    1 o  1016.39   4.9553   83.043   0.8094   83.464   1.0799   82.504   1.2226  1018.77   6.5960  1012.77   7.5120 5.998474 9.996829 
1 1 1    1   26    2 f  244.000   4.9785   4.7861   0.1952   4.9226   0.2629   4.6183   0.2915  247.408   6.6123  239.606   7.5694 7.802094 10.05073 
1 1 1    1   26    3 o  313.396   4.9154   7.8960   0.2475   7.7848   0.3382   8.0242   0.3633  311.107   6.7649  315.835   7.1583 -4.728027 9.849125 
1 1 1    1   26    4 o  237.613   5.1904   4.5397   0.1982   4.4835   0.2811   4.5953   0.2795  236.051   7.4105  238.981   7.2772 -2.930054 10.38620 
1 1 1    1   26    5 o  312.380   4.9169   7.8467   0.2468   7.7054   0.3536   7.9811   0.3447  309.420   7.1118  314.928   6.8105 -5.508484 9.846835 
1 1 1    1   26    6 o  131.074   7.9773   1.3893   0.1672   1.4495   0.2396   1.3321   0.2335  133.482   11.277  127.892   11.483 5.590614 16.09450 
1 1 1    1   26    7 o  352.447   5.8067   10.001   0.3289   10.058   0.4592   9.9406   0.4712  353.122   8.0928  351.015   8.3535 2.107849 11.63079 
1 1 1    1   26    8 o  217.689   6.0220   3.8191   0.2107   3.8536   0.2837   3.7768   0.3145  218.405   8.0829  216.067   9.0589 2.338181 12.14069 
1 1 1    1   26    9 f   98.864   9.3144   0.8004   0.1462   0.9329   0.1863   0.5878   0.2360  106.414   11.056   82.365   18.308 24.04947 21.38693 
1 1 1    1   26   10 o  132.441   7.5286   1.4290   0.1596   1.2632   0.2185   1.6185   0.2336  123.470   11.133  140.112   10.448 -16.64227 15.26804 
1 1 1    1   26   11 f   83.802   9.7926   0.5884   0.1294   0.5437   0.1767   0.6401   0.1900   78.660   14.515   85.593   14.317 -6.933212 20.38762 
1 1 1    1   26   12 o   30.224   13.254  -0.0079   0.1234  -0.1055   0.1635   0.1210   0.1879   30.164   14.013   43.367   17.493 -13.20328 22.41426 
1 1 1    1   26   13 o   70.026   13.191   0.4585   0.1430   0.4096   0.2019   0.5078   0.2026   61.699   18.722   69.648   17.979 -7.949112 25.95700 
1 1 1    1   26   14 o   78.668   12.119   0.5863   0.1483   0.4860   0.2014   0.7051   0.2191   64.616   18.472   80.122   17.508 -15.50580 25.45071 
1 1 1    1   26   15 o   41.487   15.669   0.2058   0.1428   0.2387   0.1939   0.1668   0.2112   42.602   17.547   39.014   17.218 3.587490 24.58365 
1 1 1    1   27    0 o  334.727   6.3419   9.0191   0.3409   9.0191   0.3409   9.0191   0.3409  334.727   6.3419  334.727   6.3419 0.000000 0.000000 
1 1 1    1   27    1 o  287.274   4.8956   6.6346   0.2260   6.1792   0.2978   7.2528   0.3470  277.176   6.6863  300.268   7.1919 -23.09235 9.819832 
1 1 1    1   27    2 o  620.206   4.6710   30.923   0.4655   30.840   0.6338   31.021   0.6860  619.228   6.3694  620.994   6.8746 -1.765747 9.371708 
1 1 1    1   27    3 o   88.056   8.2069   0.6296   0.1148   0.6935   0.1569   0.5559   0.1684   92.130   10.801   81.956   13.240 10.17459 17.08664 
1 1 1    1   27    4 f   75.237   9.5537   0.4634   0.1129   0.5488   0.1599   0.3786   0.1594   81.493   12.618   67.078   15.150 14.41550 19.71614 
1 1 1    1   27    5 o  195.620   5.4813   3.0785   0.1723   3.2678   0.2414   2.8819   0.2460  201.439   7.4577  189.135   8.0941 12.30408 11.00604 
1 1 1    1   27    6 o  294.221   5.6049   6.9671   0.2650   7.0774   0.3786   6.8611   0.3710  296.292   7.9521  291.734   7.9142 4.557678 11.21922 
1 1 1    1   27    7 o  216.891   5.7661   3.7888   0.2010   4.2823   0.2935   3.3529   0.2758  230.341   7.9281  203.758   8.4230 26.58301 11.56722 
1 1 1    1   27    8 o   27.733   12.159  -0.0238   0.1038  -0.2502   0.1385   0.2659   0.1567   23.340   11.379   56.191   16.361 -32.85114 19.92917 
1 1 1    1   27    9 o  117.685   7.8560   1.1279   0.1477   1.3300   0.2028   0.8993   0.2156  127.342   9.9888  103.678   13.245 23.66398 16.58920 
1 1 1    1   27   10 o   95.086   8.9774   0.7464   0.1356   1.0099   0.1958   0.5038   0.1878  109.972   11.238   75.708   15.944 34.26398 19.50591 
1 1 1    1   27   11 o   41.325   15.050   0.1306   0.1296   0.0956   0.1802   0.1681   0.1865   42.215   17.095   47.297   17.896 -5.081554 24.74844 
1 1 1    1   27   12 o   96.245   9.4119   0.7899   0.1437   0.7317   0.1979   0.8546   0.2090   89.441   14.250   97.142   13.772 -7.700890 19.81739 
1 1 1    1   27   13 o   36.084   14.299   0.0954   0.1233   0.0372   0.1703   0.1596   0.1788   35.716   15.619   43.104   17.175 -7.388134 23.21508 
1 1 1    1   27   14 o   44.625   15.836   0.2123   0.1424   0.2442   0.1925   0.1737   0.2117   46.470   18.027   42.598   17.998 3.871971 25.47334 
1 1 1    1   27   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   28    0 o   80.049   13.765   0.5603   0.1614   0.5603   0.1614   0.5603   0.1614   80.049   13.765   80.049   13.765 0.000000 0.000000 
1 1 1    1   28    1 o  313.187   4.8133   7.8863   0.2422   7.9265   0.3440   7.8467   0.3412  313.883   6.8207  312.300   6.7978 1.582916 9.629733 
1 1 1    1   28    2 o  482.964   4.6537   18.754   0.3612   19.242   0.5158   18.284   0.5059  489.053   6.5631  476.719   6.6040 12.33414 9.310565 
1 1 1    1   28    3 o  121.792   6.5947   1.1971   0.1286   1.0005   0.1789   1.4072   0.1849  110.932   10.149  131.876   8.7771 -20.94456 13.41774 
1 1 1    1   28    4 o  233.758   5.1428   4.3952   0.1932   4.0944   0.2792   4.6716   0.2676  225.465   7.7058  240.891   6.9125 -15.42628 10.35190 
1 1 1    1   28    5 o  317.039   5.2625   8.0875   0.2681   8.0654   0.3920   8.1069   0.3675  316.353   7.7112  317.227   7.2091 -0.8741455 10.55619 
1 1 1    1   28    6 o  117.535   8.2817   1.1204   0.1554   1.2097   0.2185   1.0290   0.2211  121.686   11.305  111.923   12.506 9.763268 16.85808 
1 1 1    1   28    7 o   95.764   8.7423   0.7478   0.1331   0.7249   0.1875   0.7710   0.1889   93.488   12.815   96.544   12.466 -3.056030 17.87794 
1 1 1    1   28    8 o  201.314   5.7487   3.2695   0.1860   3.4537   0.2629   3.0850   0.2631  206.533   7.9216  195.108   8.3915 11.42542 11.53991 
1 1 1    1   28    9 o   98.027   8.5077   0.7880   0.1327   0.9954   0.1853   0.5701   0.1900  109.675   10.651   81.383   15.087 28.29202 18.46793 
1 1 1    1   28   10 o   78.073   11.104   0.5160   0.1354   0.4315   0.1831   0.6182   0.2012   69.298   16.646   83.765   15.515 -14.46741 22.75548 
1 1 1    1   28   11 o  104.366   9.8151   0.9198   0.1627   1.2079   0.2500   0.7084   0.2142  117.327   13.507   88.235   15.684 29.09196 20.69836 
1 1 1    1   28   12 o   39.825   14.741   0.1302   0.1251   0.1635   0.1727   0.0935   0.1815   44.424   17.119   40.495   16.856 3.928799 24.02431 
1 1 1    1   28   13 o   98.818   9.8335   0.8586   0.1541   0.8612   0.2164   0.8559   0.2195   94.228   14.776   93.584   15.107 0.6437531 21.13186 
1 1 1    1   28   14 o   30.808   13.822   0.0128   0.1420   0.0110   0.1938   0.0148   0.2086   34.120   15.635   35.058   16.124 -0.9379883 22.45958 
1 1 1    1   29    0 o  370.676   6.3661   11.064   0.3790   11.064   0.3790   11.064   0.3790  370.676   6.3661  370.676   6.3661 0.000000 0.000000 
1 1 1    1   29    1 o  247.114   4.9078   4.9107   0.1949   4.7662   0.2752   5.0562   0.2760  243.340   7.0375  250.646   6.8535 -7.306152 9.823296 
1 1 1    1   29    2 o  415.591   4.6123   13.889   0.3080   13.715   0.4491   14.043   0.4233  412.787   6.7702  417.750   6.3055 -4.963257 9.251778 
1 1 1    1   29    3 o  215.519   5.3196   3.7366   0.1842   3.7715   0.2659   3.7044   0.2555  216.383   7.6459  214.465   7.4146 1.918396 10.65059 
1 1 1    1   29    4 o   52.892   13.368   0.2356   0.1137   0.0803   0.1641   0.3788   0.1576   41.862   16.525   66.988   15.014 -25.12520 22.32684 
1 1 1    1   29    5 o   81.961   9.5307   0.5500   0.1232   0.3880   0.1737   0.7140   0.1747   67.613   16.198   93.113   11.954 -25.49967 20.13141 
1 1 1    1   29    6 o  230.963   5.7824   4.2975   0.2146   4.4013   0.2926   4.1766   0.3158  233.483   7.7974  227.319   8.6449 6.164124 11.64192 
1 1 1    1   29    7 o   63.448   12.759   0.3404   0.1256   0.4663   0.1854   0.2335   0.1707   73.810   16.083   53.678   17.357 20.13198 23.66292 
1 1 1    1   29    8 o   52.150   13.051   0.2328   0.1091   0.1416   0.1520   0.3297   0.1567   44.812   16.303   61.737   15.746 -16.92522 22.66495 
1 1 1    1   29    9 o  114.579   7.6206   1.0734   0.1395   0.8476   0.1920   1.3262   0.2031  100.369   12.149  126.640   10.064 -26.27050 15.77598 
1 1 1    1   29   10 o  127.095   9.0998   1.3414   0.1846   1.3211   0.2458   1.3677   0.2797  124.396   12.461  125.582   14.105 -1.185570 18.82104 
1 1 1    1   29   11 o   64.418   15.180   0.3850   0.1546   0.4675   0.2252   0.3115   0.2125   68.552   19.508   56.988   19.396 11.56344 27.50937 
1 1 1    1   29   12 o   62.593   13.933   0.3682   0.1365   0.4284   0.1908   0.3050   0.1955   64.856   17.777   54.719   18.602 10.13658 25.73086 
1 1 1    1   29   13 o   69.290   13.666   0.4629   0.1468   0.4569   0.2101   0.4687   0.2051   63.500   19.063   64.804   18.673 -1.304123 26.68487 
1 1 1    1   29   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30    0 o  143.025   8.9887   1.6686   0.2047   1.6686   0.2047   1.6686   0.2047  143.025   8.9887  143.025   8.9887 0.000000 0.000000 
1 1 1    1   30    1 o  371.080   4.8375   11.076   0.2885   10.894   0.4062   11.260   0.4097  367.831   6.8725  373.970   6.8174 -6.139038 9.680309 
1 1 1    1   30    2 o   70.892   10.237   0.4141   0.1132   0.2420   0.1625   0.5767   0.1579   54.556   16.843   83.577   12.110 -29.02178 20.74470 
1 1 1    1   30    3 o  298.099   4.9101   7.1492   0.2352   6.8138   0.3266   7.5108   0.3391  290.831   6.9876  305.352   6.9098 -14.52036 9.827045 
1 1 1    1   30    4 o  174.073   6.0627   2.4403   0.1696   2.2707   0.2370   2.6184   0.2428  167.471   8.8359  180.126   8.3892 -12.65500 12.18413 
1 1 1    1   30    5 o  170.318   6.1019   2.3374   0.1670   2.4290   0.2381   2.2486   0.2344  173.387   8.5438  166.573   8.7860 6.814056 12.25525 
1 1 1    1   30    6 o  134.151   6.4630   1.4520   0.1393   1.5953   0.1973   1.3093   0.1968  140.100   8.8073  126.701   9.7406 13.39930 13.13191 
1 1 1    1   30    7 o   91.208   8.7984   0.6814   0.1274   0.9024   0.1940   0.5141   0.1688  104.387   11.771   77.869   14.006 26.51813 18.29605 
1 1 1    1   30    8 o   57.809   12.777   0.2871   0.1155   0.3922   0.1625   0.1796   0.1643   67.108   15.394   48.339   17.025 18.76984 22.95298 
1 1 1    1   30    9 o   48.950   14.544   0.2079   0.1228   0.1176   0.1766   0.2924   0.1708   43.984   17.211   57.381   17.176 -13.39719 24.31558 
1 1 1    1   30   10 o   54.273   14.734   0.2664   0.1318   0.2406   0.1805   0.2958   0.1929   52.196   17.875   56.724   18.458 -4.527428 25.69497 
1 1 1    1   30   11 o   55.626   14.898   0.2893   0.1358   0.2932   0.1988   0.2859   0.1860   55.143   18.759   54.565   18.145 0.5774002 26.09869 
1 1 1    1   30   12 o   47.609   14.898   0.2165   0.1266   0.1148   0.1730   0.3339   0.1859   40.859   16.672   56.958   18.082 -16.09876 24.59552 
1 1 1    1   30   13 o   32.355   13.930   0.0421   0.1311   0.1381   0.1793  -0.0683   0.1923   40.698   16.830   32.230   15.048 8.467709 22.57611 
1 1 1    1   31    0 o  195.124   7.4851   3.0820   0.2339   3.0820   0.2339   3.0820   0.2339  195.124   7.4851  195.124   7.4851 0.000000 0.000000 
1 1 1    1   31    1 o  216.444   5.1135   3.7696   0.1779   3.7675   0.2535   3.7717   0.2496  216.223   7.2962  216.352   7.1789 -0.1284027 10.23579 
1 1 1    1   31    2 o  141.452   6.4162   1.6116   0.1458   1.5918   0.2091   1.6303   0.2035  140.085   9.3441  141.829   8.9748 -1.744614 12.95603 
1 1 1    1   31    3 o   96.696   8.3172   0.7602   0.1280   0.7803   0.1950   0.7450   0.1697   97.217   12.790   95.237   11.306 1.980225 17.07082 
1 1 1    1   31    4 o  231.295   5.7891   4.3096   0.2152   4.4783   0.3037   4.1396   0.3049  235.497   8.0249  226.365   8.3822 9.131927 11.60427 
1 1 1    1   31    5 o  300.463   5.5591   7.2752   0.2684   7.3036   0.3850   7.2484   0.3744  300.581   7.9709  299.484   7.7795 1.096436 11.13804 
1 1 1    1   31    6 o   39.730   13.895   0.1164   0.1094   0.0405   0.1558   0.1902   0.1536   38.065   15.709   49.130   16.488 -11.06486 22.77341 
1 1 1    1   31    7 o  123.396   6.9777   1.2374   0.1378   1.2537   0.1922   1.2202   0.1977  123.547   9.7584  121.754   10.199 1.792740 14.11514 
1 1 1    1   31    8 o   67.115   11.419   0.3825   0.1187   0.2827   0.1653   0.4890   0.1707   56.822   16.873   74.977   14.696 -18.15489 22.37526 
1 1 1    1   31    9 o  103.555   8.6731   0.8889   0.1430   1.0701   0.2031   0.7109   0.2013  112.495   11.394   90.113   14.388 22.38165 18.35301 
1 1 1    1   31   10 o   41.920   15.319   0.1384   0.1344   0.1698   0.1852   0.1036   0.1954   46.802   17.804   43.243   17.692 3.559654 25.10026 
1 1 1    1   31   11 o   78.222   12.187   0.5435   0.1482   0.5621   0.2057   0.5235   0.2137   76.165   17.211   72.601   18.319 3.564491 25.13541 
1 1 1    1   31   12 o   66.407   13.384   0.4138   0.1379   0.5021   0.1915   0.3188   0.1987   70.214   17.126   54.949   18.754 15.26514 25.39686 
1 1 1    1   32    0 o  304.655   7.0304   7.4960   0.3438   7.4960   0.3438   7.4960   0.3438  304.655   7.0304  304.655   7.0304 0.000000 0.000000 
1 1 1    1   32    1 o  131.339   6.8921   1.3943   0.1450   1.1970   0.2095   1.5754   0.2007  121.087   10.885  139.349   9.0123 -18.26246 14.13197 
1 1 1    1   32    2 o  164.055   6.1732   2.1686   0.1627   1.9133   0.2330   2.4118   0.2274  153.516   9.4912  172.827   8.1886 -19.31110 12.53541 
1 1 1    1   32    3 o  269.030   5.2093   5.8286   0.2252   5.5722   0.3189   6.0837   0.3181  262.720   7.5535  274.571   7.2094 -11.85101 10.44183 
1 1 1    1   32    4 o   56.940   13.068   0.2752   0.1170   0.0639   0.1648   0.4902   0.1662   40.584   16.378   76.218   14.092 -35.63411 21.60634 
1 1 1    1   32    5 o  170.396   6.5074   2.3450   0.1782   2.1363   0.2424   2.5903   0.2628  161.931   9.3559  178.396   9.1983 -16.46448 13.12027 
1 1 1    1   32    6 o  124.620   7.5414   1.2636   0.1503   1.0463   0.1932   1.5966   0.2392  112.585   10.813  139.294   10.771 -26.70896 15.26208 
1 1 1    1   32    7 o   81.632   10.649   0.5567   0.1364   0.3801   0.1665   0.9173   0.2378   65.796   15.917  103.628   14.691 -37.83163 21.65999 
1 1 1    1   32    8 o   81.470   10.044   0.5561   0.1287   0.5882   0.1719   0.5152   0.1942   82.569   13.416   75.970   16.388 6.598557 21.17898 
1 1 1    1   32    9 o   96.099   10.195   0.7787   0.1550   1.0861   0.2215   0.4836   0.2170  112.434   12.470   71.680   18.661 40.75468 22.44400 
1 1 1    1   32   10 o   81.708   12.667   0.5883   0.1609   0.4507   0.2125   0.7734   0.2465   67.998   18.810   90.557   17.574 -22.55933 25.74218 
1 1 1    1   32   11 o   54.592   15.365   0.2839   0.1405   0.0917   0.1865   0.5359   0.2136   40.946   17.068   73.215   18.224 -32.26866 24.96908 
1 1 1    1   32   12 o   40.733   16.070   0.1391   0.1551   0.0643   0.1927   0.2766   0.2613   38.345   16.697   51.060   20.618 -12.71512 26.53091 
1 1 1    1   33    0 o  125.207   10.099   1.2961   0.2002   1.2961   0.2002   1.2961   0.2002  125.207   10.099  125.207   10.099 0.000000 0.000000 
1 1 1    1   33    1 o  165.751   6.1691   2.2149   0.1643   2.2027   0.2351   2.2266   0.2298  164.759   8.9108  165.695   8.6606 -0.9356689 12.42609 
1 1 1    1   33    2 o  336.945   5.2267   9.1459   0.2830   9.0226   0.4512   9.2259   0.3634  333.977   8.4073  338.135   6.6873 -4.157745 10.74253 
1 1 1    1   33    3 o  211.767   5.5335   3.6151   0.1883   3.5942   0.2721   3.6344   0.2609  210.769   8.0335  212.012   7.6569 -1.243591 11.09794 
1 1 1    1   33    4 o  280.048   5.0993   6.3223   0.2295   5.9835   0.3244   6.6618   0.3247  271.941   7.4228  287.041   7.0394 -15.09979 10.22992 
1 1 1    1   33    5 o  275.223   5.7955   6.1181   0.2563   6.3581   0.3947   5.9430   0.3371  279.630   8.7839  270.704   7.7482 8.925201 11.71290 
1 1 1    1   33    6 o  128.737   7.2819   1.3497   0.1500   1.1963   0.2078   1.5167   0.2168  120.168   10.880  135.711   10.012 -15.54347 14.78582 
1 1 1    1   33    7 o   52.215   13.236   0.2373   0.1112   0.3207   0.1595   0.1586   0.1551   60.146   16.160   45.766   16.496 14.38018 23.09235 
1 1 1    1   33    8 o   35.131   14.116   0.0593   0.1219   0.3433   0.1710  -0.2338   0.1737   61.514   16.817   27.649   13.301 33.86535 21.44105 
1 1 1    1   33    9 o  100.086   9.1120   0.8383   0.1449   0.9021   0.2067   0.7765   0.2033  101.905   12.913   93.906   13.891 7.999062 18.96616 
1 1 1    1   33   10 o   78.260   11.700   0.5351   0.1426   0.7423   0.1958   0.3010   0.2082   91.085   13.810   56.251   19.195 34.83322 23.64672 
1 1 1    1   33   11 o   52.148   14.965   0.2608   0.1320   0.1829   0.1810   0.3492   0.1928   45.852   17.561   58.351   18.403 -12.49908 25.43707 
1 1 1    1   34    0 o   91.374   11.354   0.7118   0.1598   0.7118   0.1598   0.7118   0.1598   91.374   11.354   91.374   11.354 0.000000 0.000000 
1 1 1    1   34    1 o  167.691   5.6125   2.2676   0.1512   2.3375   0.2179   2.2027   0.2101  169.943   7.9782  164.977   7.9255 4.965805 11.24566 
1 1 1    1   34    2 o   98.560   7.8456   0.7913   0.1232   0.7620   0.1758   0.8196   0.1728   95.922   11.642   99.687   10.969 -3.765427 15.99574 
1 1 1    1   34    3 o   93.470   8.1962   0.7137   0.1219   0.6889   0.1714   0.7392   0.1734   90.955   12.018   94.358   11.683 -3.403076 16.76047 
1 1 1    1   34    4 o   83.775   9.6721   0.5796   0.1278   0.7377   0.1876   0.4425   0.1746   93.808   12.776   71.543   15.627 22.26501 20.18463 
1 1 1    1   34    5 o  133.295   7.2788   1.4463   0.1553   1.5003   0.2187   1.3913   0.2206  134.958   10.159  129.769   10.674 5.188919 14.73595 
1 1 1    1   34    6 o  185.251   5.8777   2.7799   0.1750   2.5461   0.2432   3.0308   0.2520  176.490   8.5739  192.722   8.1359 -16.23126 11.81968 
1 1 1    1   34    7 o   88.449   9.8098   0.6533   0.1371   0.5071   0.1874   0.8216   0.2011   75.495   15.946   97.980   13.097 -22.48457 20.63539 
1 1 1    1   34    8 o  102.515   9.5678   0.8784   0.1558   0.8490   0.2178   0.9093   0.2230   98.585   14.154  102.192   13.940 -3.606659 19.86619 
1 1 1    1   34    9 o  104.149   9.1598   0.9089   0.1517   0.7808   0.2135   1.0398   0.2158   93.549   14.682  109.615   12.471 -16.06541 19.26384 
1 1 1    1   34   10 o   92.354   9.7018   0.7279   0.1418   0.8776   0.2004   0.5777   0.2007   99.435   12.843   77.999   16.529 21.43551 20.93220 
1 1 1    1   35    0 o  251.198   8.2956   5.1475   0.3340   5.1475   0.3340   5.1475   0.3340  251.198   8.2956  251.198   8.2956 0.000000 0.000000 
1 1 1    1   35    1 o   84.365   9.6584   0.5868   0.1286   0.5795   0.1831   0.5940   0.1806   82.626   14.308   83.796   13.899 -1.170349 19.94795 
1 1 1    1   35    2 o  170.408   6.6300   2.3490   0.1816   2.0604   0.2692   2.5896   0.2459  158.427   10.637  178.522   8.5703 -20.09564 13.66017 
1 1 1    1   35    3 o  242.173   6.1770   4.7428   0.2404   4.6476   0.3668   4.8145   0.3183  238.661   9.5631  243.421   8.1367 -4.759659 12.55620 
1 1 1    1   35    4 o  104.522   7.4284   0.8915   0.1240   1.0739   0.1806   0.7290   0.1705  114.112   9.9473   93.381   11.610 20.73029 15.28868 
1 1 1    1   35    5 o  154.052   6.7935   1.9267   0.1682   1.7610   0.2358   2.0982   0.2399  146.046   10.109  159.759   9.3874 -13.71251 13.79542 
1 1 1    1   35    6 o   54.555   14.678   0.2615   0.1315   0.3812   0.1941   0.1600   0.1787   65.043   17.975   47.147   17.585 17.89548 25.14674 
1 1 1    1   35    7 o  117.029   7.8032   1.1260   0.1459   1.3456   0.2114   0.9261   0.2017  126.873   10.460  104.329   12.263 22.54327 16.11807 
1 1 1    1   35    8 o   42.009   14.822   0.1409   0.1246   0.1066   0.1733   0.1775   0.1793   42.480   16.914   47.686   17.646 -5.205917 24.44344 
1 1 1    1   35    9 o   36.565   14.949   0.0644   0.1394   0.1910   0.1984  -0.0592   0.1959   48.675   18.446   35.365   16.018 13.30991 24.43048 
1 1 1    1   35   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   36    0 o   99.194   10.939   0.8390   0.1690   0.8390   0.1690   0.8390   0.1690   99.194   10.939   99.194   10.939 0.000000 0.000000 
1 1 1    1   36    1 o  110.021   7.0645   0.9850   0.1242   1.1830   0.1826   0.8144   0.1695  120.024   9.5475   99.120   10.818 20.90453 14.42844 
1 1 1    1   36    2 o   33.531   12.984   0.0621   0.0997   0.1741   0.1432  -0.0434   0.1389   46.863   15.918   31.130   13.840 15.73322 21.09338 
1 1 1    1   36    3 o  130.309   7.3218   1.3831   0.1527   1.3757   0.2152   1.3907   0.2167  129.052   10.465  129.753   10.484 -0.7010803 14.81369 
1 1 1    1   36    4 o   92.609   8.9338   0.7074   0.1313   0.6216   0.1859   0.7928   0.1855   85.136   14.077   97.080   12.159 -11.94371 18.60131 
1 1 1    1   36    5 o   58.304   12.857   0.2945   0.1172   0.2801   0.1620   0.3104   0.1698   56.478   16.691   59.225   16.971 -2.746300 23.80319 
1 1 1    1   36    6 o   97.825   8.9253   0.7922   0.1388   0.8166   0.2021   0.7704   0.1909   97.696   13.210   95.007   12.831 2.689125 18.41585 
1 1 1    1   36    7 o   94.231   9.5815   0.7417   0.1431   0.9092   0.2099   0.5964   0.1956  102.896   12.981   81.945   15.416 20.95023 20.15368 
1 1 1    1   36    8 o   40.938   14.671   0.1322   0.1225   0.3269   0.1827  -0.0270   0.1652   59.261   17.773   34.089   15.126 25.17212 23.33814 
1 1 1    1   36    9 o   82.360   30.378   0.9015   0.5304   0.9015   0.5304   0.0000   0.0000   82.360   30.378  ?   ?  0.000000 30.37804 
1 1 1    1   37    0 o   40.424   19.817   0.2126   0.1528   0.2126   0.1528   0.2126   0.1528   40.424   19.817   40.424   19.817 0.000000 0.000000 
1 1 1    1   37    1 o   92.425   8.0825   0.7003   0.1188   0.6340   0.1706   0.7628   0.1657   86.664   12.617   95.731   10.967 -9.067085 16.71751 
1 1 1    1   37    2 o  108.362   7.3042   0.9580   0.1265   1.0942   0.1808   0.8276   0.1769  115.153   9.8658   99.623   11.248 15.52962 14.96152 
1 1 1    1   37    3 o  110.894   7.4520   1.0044   0.1320   1.1065   0.1958   0.9194   0.1788  115.465   10.674  105.148   10.731 10.31670 15.13540 
1 1 1    1   37    4 o   45.649   14.310   0.1753   0.1168   0.0867   0.1615   0.2725   0.1691   41.036   16.332   55.980   17.164 -14.94366 23.69256 
1 1 1    1   37    5 f  100.425   8.2237   0.8298   0.1316   0.7910   0.1885   0.8666   0.1837   96.597   12.434  101.557   11.453 -4.960266 16.90486 
1 1 1    1   37    6 o   58.934   13.564   0.3052   0.1258   0.2094   0.1826   0.3916   0.1735   50.695   17.937   65.957   16.433 -15.26203 24.32706 
1 1 1    1   37    7 o   73.839   11.621   0.4691   0.1333   0.3387   0.1909   0.5932   0.1863   60.556   18.171   81.751   14.721 -21.19503 23.38569 
1 1 1    1   37    8 o   76.412   30.650   0.7024   0.5734   0.7024   0.5734   0.0000   0.0000   76.412   30.650  ?   ?  0.000000 30.65022 
1 1 1    1   38    0 o   33.654   18.789   0.1441   0.1516   0.1441   0.1516   0.1441   0.1516   33.654   18.789   33.654   18.789 0.000000 0.000000 
1 1 1    1   38    1 o  147.212   6.2763   1.7556   0.1485   1.5668   0.2084   1.9503   0.2116  138.052   9.4505  154.392   8.5621 -16.33958 12.75228 
1 1 1    1   38    2 o   95.625   8.2993   0.7510   0.1263   0.7551   0.1757   0.7465   0.1816   94.876   11.776   94.153   12.297 0.7235794 17.02600 
1 1 1    1   38    3 o   94.921   8.5572   0.7418   0.1291   0.7273   0.1851   0.7555   0.1802   92.652   12.772   94.692   12.121 -2.039856 17.60818 
1 1 1    1   38    4 o   92.483   9.5867   0.7101   0.1404   0.5347   0.2056   0.8634   0.1922   77.495   16.979  101.191   12.057 -23.69576 20.82454 
1 1 1    1   38    5 o   62.532   12.409   0.3383   0.1203   0.6201   0.1789   0.1059   0.1625   84.725   13.602   42.125   16.502 42.60006 21.38504 
1 1 1    1   38    6 o   91.725   11.599   0.7168   0.1672   0.8745   0.2409   0.5704   0.2321   99.343   15.605   78.304   18.703 21.03922 24.35784 
1 1 1    1   39    0 o  132.869   9.6615   1.4854   0.2038   1.4854   0.2038   1.4854   0.2038  132.869   9.6615  132.869   9.6615 0.000000 0.000000 
1 1 1    1   39    1 o  100.649   8.0511   0.8310   0.1291   0.9111   0.1854   0.7554   0.1800  104.457   11.219   94.710   12.102 9.747063 16.50248 
1 1 1    1   39    2 o  227.216   6.4381   4.1891   0.2351   4.4819   0.3443   3.9333   0.3218  233.857   9.1606  219.086   9.1397 14.77138 12.94025 
1 1 1    1   39    3 o  145.402   6.7352   1.7186   0.1574   1.6721   0.2255   1.7627   0.2197  142.144   9.9345  146.177   9.4041 -4.032745 13.67959 
1 1 1    1   39    4 o   53.985   14.804   0.2572   0.1323   0.3509   0.1986   0.1825   0.1773   62.289   18.498   48.540   17.614 13.74886 25.54324 
1 1 1    1   39    5 o   63.825   25.784   0.3117   0.4089   0.3117   0.4089   0.0000   0.0000   63.825   25.784  ?   ?  0.000000 25.78423 
1 1 1    1   40    0 o   43.060   24.916   0.2855   0.2802   0.2855   0.2802   0.2855   0.2802   43.060   24.916   43.060   24.916 0.000000 0.000000 
1 1 1    1   40    1 o  116.009   20.123   1.2204   0.3615   1.8980   0.6089   0.8514   0.4493  138.250   28.357   92.144   27.927 46.10549 39.80008 
1 1 1    1   40    2 o  179.936   21.457   2.9604   0.6082   3.1452   0.7127   2.4652   1.1669  181.703   25.074  132.447   45.443 49.25603 51.90187 
1 1 1    2    1    3 o  1313.03   4.5351  138.540   0.9569  138.504   1.3442  138.578   1.3626  1312.79   6.3717  1313.14   6.4570 -0.3461914 9.071489 
1 1 1    2    1    4 o  863.241   4.8700   59.883   0.6756   60.015   1.0355   59.785   0.8915  864.119   7.4567  862.494   6.4318 1.624695 9.847349 
1 1 1    2    1    5 o  475.261   3.4840   18.150   0.2661   18.376   0.3777   17.927   0.3749  478.195   4.9147  472.315   4.9399 5.880463 6.968305 
1 1 1    2    1    6 o  181.729   3.7128   2.6539   0.1084   2.6538   0.1531   2.6541   0.1535  181.711   5.2447  181.722   5.2575 -0.1065063E-01 7.426167 
1 1 1    2    1    7 f  629.415   5.4522   31.852   0.5515   31.362   0.6959   32.679   0.9041  624.432   6.9352  637.204   8.8295 -12.77167 11.22754 
1 1 1    2    1    8 o  205.322   4.4887   3.3896   0.1481   3.4731   0.2188   3.3190   0.2012  207.756   6.5543  203.111   6.1639 4.645309 8.997368 
1 1 1    2    1    9 o  288.107   4.1785   6.6732   0.1935   6.4876   0.2714   6.8650   0.2759  283.990   5.9464  292.138   5.8762 -8.148132 8.359976 
1 1 1    2    1   10 o  423.189   4.3025   14.398   0.2926   14.139   0.4110   14.664   0.4166  419.243   6.1010  426.955   6.0719 -7.712769 8.607552 
1 1 1    2    1   11 o  217.076   4.7841   3.7894   0.1669   3.4670   0.2330   4.1287   0.2391  207.537   6.9878  226.504   6.5687 -18.96664 9.590446 
1 1 1    2    1   12 o  305.436   4.8328   7.5046   0.2372   7.2533   0.3332   7.7628   0.3378  300.099   6.9088  310.474   6.7704 -10.37506 9.673167 
1 1 1    2    1   13 o  149.147   6.3064   1.7928   0.1511   1.5839   0.2169   1.9900   0.2107  139.566   9.7319  156.730   8.3980 -17.16470 12.85443 
1 1 1    2    1   14 f   41.241   15.762   0.1010   0.1456   0.1516   0.1853   0.0193   0.2355   47.892   17.896   44.308   18.860 3.584190 25.99981 
1 1 1    2    1   15 o   60.102   16.354   0.3225   0.1622   0.3238   0.4535   0.3223   0.1737   67.011   27.125   60.012   17.150 6.998959 32.09141 
1 1 1    2    1   16 o   70.524   12.759   0.4461   0.1393   0.4188   0.2048   0.4697   0.1900   64.843   18.651   69.721   17.090 -4.878860 25.29664 
1 1 1    2    1   17 o   44.636   15.153   0.2123   0.1297   0.0062   0.2003   0.3612   0.1702   34.586   15.866   55.842   17.240 -21.25569 23.43008 
1 1 1    2    1   18 o   52.148   15.149   0.3717   0.1345   0.4838   0.1984   0.2763   0.1829   50.424   18.581   39.260   16.665 11.16363 24.95985 
1 1 1    2    1   19 o   23.868   11.622   0.0358   0.1432   0.1017   0.2105  -0.0209   0.1953   25.848   12.864   23.676   11.873 2.172096 17.50571 
1 1 1    2    1   20 o   19.208   9.7046   0.0140   0.1442  -0.3660   0.2057   0.3811   0.2022   16.961   8.7552   23.855   11.979 -6.893436 14.83766 
1 1 1    2    2    2 o  856.673   3.3742   58.971   0.4645   58.355   0.6526   59.603   0.6613  852.165   4.7658  861.229   4.7780 -9.063538 6.748527 
1 1 1    2    2    3 o  463.447   3.9376   17.259   0.2933   17.522   0.4125   16.990   0.4170  466.945   5.4973  459.808   5.6433 7.136902 7.878306 
1 1 1    2    2    4 o  719.722   4.7243   41.626   0.5464   42.296   0.8392   41.133   0.7199  725.436   7.1988  715.413   6.2620 10.02325 9.541249 
1 1 1    2    2    5 o  239.094   3.4609   4.5936   0.1330   4.5067   0.1876   4.6814   0.1886  236.814   4.9286  241.359   4.8614 -4.545380 6.922761 
1 1 1    2    2    6 o  211.126   3.6513   3.5820   0.1239   3.3871   0.1735   3.7847   0.1769  205.287   5.2595  217.003   5.0736 -11.71582 7.307773 
1 1 1    2    2    7 o  383.864   4.6236   11.845   0.2852   11.694   0.3787   12.044   0.4336  381.334   6.1792  386.943   6.9733 -5.609314 9.317126 
1 1 1    2    2    8 o   49.477   6.9401   0.2009   0.0537   0.1470   0.0769   0.2520   0.0749   41.955   11.199   55.259   8.7245 -13.30370 14.19633 
1 1 1    2    2    9 o  404.105   4.1249   13.128   0.2679   12.616   0.3742   13.667   0.3836  396.029   5.8803  412.198   5.7909 -16.16891 8.253061 
1 1 1    2    2   10 o  696.871   4.3282   39.043   0.4847   38.945   0.6851   39.141   0.6859  695.792   6.1268  697.539   6.1189 -1.746155 8.658966 
1 1 1    2    2   11 o  156.567   5.1953   1.9716   0.1307   1.9241   0.1836   2.0204   0.1861  154.592   7.3903  158.416   7.3120 -3.823349 10.39629 
1 1 1    2    2   12 o   48.323   11.409   0.1964   0.0872  -0.0362   0.1236   0.4268   0.1230   29.907   13.185   71.851   11.002 -41.94477 17.17254 
1 1 1    2    2   13 o  271.178   5.3483   5.9218   0.2331   5.5923   0.3295   6.2518   0.3297  263.197   7.7903  278.354   7.3712 -15.15704 10.72488 
1 1 1    2    2   14 o  245.681   7.3493   4.8864   0.2902   5.2024   0.3653   4.3461   0.4777  253.030   8.9831  229.534   13.003 23.49623 15.80462 
1 1 1    2    2   15 o   92.679   13.131   0.7359   0.1901   0.6951   0.4930   0.7431   0.2060   83.247   29.471   92.619   14.303 -9.371788 32.75846 
1 1 1    2    2   16 o  154.711   7.4284   1.9843   0.1847   1.5491   0.2623   2.4123   0.2601  132.635   12.450  168.589   9.6412 -35.95377 15.74673 
1 1 1    2    2   17 o   44.166   14.887   0.2071   0.1252   0.0976   0.1923   0.2877   0.1649   37.882   16.582   49.790   17.085 -11.90829 23.80868 
1 1 1    2    2   18 o   29.336   13.155   0.0761   0.1284   0.1602   0.1942   0.0108   0.1712   33.660   15.509   28.236   13.481 5.424511 20.54932 
1 1 1    2    2   19 o   27.427   12.748   0.1416   0.1355   0.3543   0.2024  -0.0313   0.1825   31.812   15.035   23.226   11.623 8.585934 19.00396 
1 1 1    2    2   20 o   18.621   9.4412  -0.0197   0.1442  -0.0248   0.2129  -0.0153   0.1960   19.253   9.8913   19.219   9.8501 0.3475571E-01 13.95935 
1 1 1    2    3    2 o  1053.21   3.5871   89.133   0.6071   89.013   0.8578   89.253   0.8593  1052.47   5.0721  1053.89   5.0740 -1.419189 7.174366 
1 1 1    2    3    3 f  1149.04   3.7596  106.091   0.6942  105.483   0.9760  106.714   0.9876  1145.70   5.3010  1152.36   5.3333 -6.663818 7.519605 
1 1 1    2    3    4 o  956.502   4.2189   73.518   0.6485   73.607   0.9261   73.433   0.9083  957.033   6.0217  955.901   5.9132 1.132019 8.439584 
1 1 1    2    3    5 o  609.792   3.5304   29.880   0.3459   30.058   0.4910   29.705   0.4875  611.580   4.9960  607.974   4.9898 3.605652 7.061009 
1 1 1    2    3    6 o  663.046   3.6910   35.329   0.3933   35.889   0.5615   34.790   0.5510  668.228   5.2289  657.916   5.2116 10.31189 7.382591 
1 1 1    2    3    7 o  447.524   4.1364   16.099   0.2975   16.414   0.4141   15.764   0.4276  451.792   5.7043  442.735   6.0095 9.057220 8.285707 
1 1 1    2    3    8 o   36.101   8.7757   0.1092   0.0504   0.0881   0.0727   0.1287   0.0700   34.037   11.342   39.334   10.762 -5.297047 15.63522 
1 1 1    2    3    9 o  285.533   4.2018   6.5544   0.1928   6.5155   0.2729   6.5932   0.2724  284.605   5.9665  286.299   5.9216 -1.693420 8.406192 
1 1 1    2    3   10 o  843.480   4.4159   57.200   0.5986   57.526   0.8495   56.878   0.8435  845.627   6.2512  840.848   6.2428 4.778870 8.834567 
1 1 1    2    3   11 o  297.689   4.6045   7.1260   0.2203   6.7816   0.3083   7.4853   0.3149  290.286   6.6080  304.989   6.4244 -14.70264 9.216225 
1 1 1    2    3   12 o  178.211   5.3577   2.5555   0.1534   2.7375   0.2207   2.3855   0.2134  184.321   7.4522  172.044   7.7197 12.27652 10.72985 
1 1 1    2    3   13 o  138.870   6.7570   1.5551   0.1508   1.6606   0.2192   1.4603   0.2078  142.927   9.5976  133.967   9.7182 8.959381 13.65864 
1 1 1    2    3   14 o   97.543   12.205   0.7921   0.1871   0.9468   0.2249   0.4439   0.3375  106.398   13.452   72.545   24.441 33.85314 27.89890 
1 1 1    2    3   15 o  121.258   10.036   1.2237   0.1938   1.2814   0.3500   1.1982   0.2328  119.203   18.901  118.936   12.359 0.2676010 22.58279 
1 1 1    2    3   16 o  102.346   9.2122   0.8897   0.1499   0.8990   0.2216   0.8819   0.2035   99.317   14.294   99.286   13.075 0.3118134E-01 19.37174 
1 1 1    2    3   17 o   25.408   11.924  -0.0697   0.1234  -0.1138   0.1829  -0.0328   0.1672   29.218   13.946   30.746   14.244 -1.527832 19.93464 
1 1 1    2    3   18 o   36.472   14.698   0.1950   0.1325   0.2671   0.1948   0.1329   0.1809   37.801   16.614   32.443   14.955 5.357731 22.35295 
1 1 1    2    3   19 f   28.007   13.011   0.1596   0.1409  -0.0280   0.1998   0.3452   0.1988   23.607   11.862   31.744   14.971 -8.136963 19.10081 
1 1 1    2    3   20 o   22.385   11.080   0.1980   0.1482   0.3647   0.2243   0.0689   0.1974   22.539   11.463   19.876   10.164 2.662773 15.32025 
1 1 1    2    4    0 o  589.442   4.8937   27.924   0.4635   27.924   0.4635   27.924   0.4635  589.442   4.8937  589.442   4.8937 0.000000 0.000000 
1 1 1    2    4    1 o  227.602   3.0282   4.1625   0.1108   4.1484   0.1565   4.1766   0.1568  227.211   4.2865  227.983   4.2789 -0.7716675 6.056597 
1 1 1    2    4    2 o  330.237   3.3315   8.7631   0.1768   8.7187   0.2550   8.8041   0.2453  329.390   4.8179  331.001   4.6119 -1.610779 6.669458 
1 1 1    2    4    3 o  807.914   3.6178   52.450   0.4697   52.866   0.6625   52.029   0.6660  811.085   5.0830  804.642   5.1506 6.443237 7.236456 
1 1 1    2    4    4 o  987.800   3.8658   78.407   0.6136   78.487   0.8731   78.330   0.8627  988.258   5.4977  987.272   5.4374 0.9862671 7.732378 
1 1 1    2    4    5 o  1201.34   4.0093  115.975   0.7740  116.970   1.1019  115.005   1.0875  1206.41   5.6835  1196.23   5.6573 10.17712 8.019166 
1 1 1    2    4    6 o  481.878   3.6092   18.661   0.2795   18.759   0.3968   18.563   0.3938  483.112   5.1107  480.580   5.0985 2.531433 7.219045 
1 1 1    2    4    7 o  573.208   4.1583   26.412   0.3830   26.735   0.5319   26.064   0.5521  576.582   5.7405  569.277   6.0346 7.305054 8.328904 
1 1 1    2    4    8 o  121.856   4.7148   1.1939   0.0923   1.1529   0.1343   1.2307   0.1271  119.486   7.0250  123.514   6.4275 -4.028069 9.521749 
1 1 1    2    4    9 o  408.634   4.1184   13.424   0.2704   13.152   0.3829   13.694   0.3820  404.371   5.8927  412.625   5.7613 -8.253906 8.241103 
1 1 1    2    4   10 o   81.768   6.6747   0.5415   0.0869   0.5451   0.1239   0.5380   0.1220   81.691   9.6243   81.165   9.5361 0.5261765 13.54856 
1 1 1    2    4   11 o  234.605   5.0325   4.4265   0.1897   4.2234   0.2761   4.6082   0.2611  229.028   7.5027  239.279   6.7912 -10.25113 10.11983 
1 1 1    2    4   12 o  190.644   5.3138   2.9246   0.1628   2.7787   0.2266   3.0801   0.2340  185.689   7.5936  195.512   7.4490 -9.822830 10.63727 
1 1 1    2    4   13 o  211.549   5.8331   3.6058   0.1983   3.0880   0.2753   4.1638   0.2858  195.431   8.7674  227.078   7.8327 -31.64731 11.75659 
1 1 1    2    4   14 o  109.895   10.956   0.9969   0.1909   0.9694   0.2209   1.0781   0.3796  107.769   13.018  110.214   22.198 -2.444656 25.73366 
1 1 1    2    4   15 f  106.547   10.680   0.9519   0.1804   0.4724   0.3166   1.1825   0.2195   70.837   23.673  118.390   11.692 -47.55296 26.40328 
1 1 1    2    4   16 o  100.821   9.5554   0.8685   0.1530   0.6495   0.2227   1.0642   0.2105   81.574   17.511  109.776   12.135 -28.20226 21.30441 
1 1 1    2    4   17 o   39.744   14.984   0.1622   0.1304   0.1842   0.1955   0.1445   0.1751   41.862   17.465   39.300   16.472 2.562496 24.00760 
1 1 1    2    4   18 o   23.439   11.263  -0.0522   0.1237  -0.0520   0.1874  -0.0524   0.1647   26.904   13.143   25.886   12.572 1.017414 18.18780 
1 1 1    2    4   19 o   31.486   13.972   0.2359   0.1410   0.6442   0.2130  -0.0821   0.1880   41.610   17.831   22.522   11.342 19.08841 21.13284 
1 1 1    2    4   20 o   20.263   10.174   0.0991   0.1457   0.0295   0.2116   0.1619   0.2009   19.381   9.9529   20.606   10.513 -1.224392 14.47721 
1 1 1    2    5    0 o  466.324   5.1714   17.480   0.3874   17.480   0.3874   17.480   0.3874  466.324   5.1714  466.324   5.1714 0.000000 0.000000 
1 1 1    2    5    1 o  1674.46   4.3167  225.306   1.1616  223.616   1.6283  227.057   1.6574  1668.10   6.0745  1680.88   6.1360 -12.78198 8.634294 
1 1 1    2    5    2 o  788.036   3.9156   49.901   0.4959   49.881   0.6994   49.920   0.7031  787.853   5.5241  788.161   5.5513 -0.3081055 7.831506 
1 1 1    2    5    3 o  406.467   4.2381   13.276   0.2768   13.107   0.3864   13.455   0.3967  403.847   5.9547  409.174   6.0337 -5.326965 8.477273 
1 1 1    2    5    4 o  1531.88   4.4962  188.573   1.1068  188.089   1.5671  189.055   1.5634  1529.82   6.3746  1533.74   6.3433 -3.922607 8.992990 
1 1 1    2    5    5 o  553.727   3.5153   24.639   0.3128   24.541   0.4407   24.737   0.4440  552.605   4.9630  554.809   4.9803 -2.204041 7.031011 
1 1 1    2    5    6 o  817.002   3.7918   53.644   0.4978   53.598   0.7026   53.690   0.7055  816.565   5.3543  817.267   5.3718 -0.7011719 7.584536 
1 1 1    2    5    7 o  171.630   4.1759   2.3680   0.1152   2.3543   0.1599   2.3828   0.1660  171.092   5.8165  172.120   6.0021 -1.027756 8.358023 
1 1 1    2    5    8 o  193.401   4.3293   3.0071   0.1346   3.0576   0.1959   2.9620   0.1851  194.957   6.2543  191.895   6.0021 3.061966 8.668413 
1 1 1    2    5    9 o  682.753   4.1637   37.474   0.4568   37.904   0.6519   37.059   0.6403  686.479   5.9098  678.791   5.8701 7.688171 8.329681 
1 1 1    2    5   10 o  204.590   4.7417   3.3655   0.1559   3.2277   0.2208   3.5024   0.2201  200.282   6.8619  208.644   6.5642 -8.362244 9.495994 
1 1 1    2    5   11 o  267.914   5.2898   5.7734   0.2277   5.8059   0.3396   5.7467   0.3070  268.498   7.8701  267.181   7.1511 1.317810 10.63377 
1 1 1    2    5   12 o  206.015   5.2666   3.4152   0.1744   3.2717   0.2486   3.5542   0.2446  201.476   7.6775  210.028   7.2481 -8.552002 10.55839 
1 1 1    2    5   13 o  144.651   6.6946   1.6875   0.1556   1.5564   0.2185   1.8224   0.2217  138.266   9.9006  149.786   9.2542 -11.51997 13.55219 
1 1 1    2    5   14 o  100.401   11.790   0.8380   0.1866   0.7451   0.2382   0.9856   0.3002   93.108   16.528  106.783   18.142 -13.67464 24.54202 
1 1 1    2    5   15 o  124.957   8.9106   1.2919   0.1778   0.9064   0.2662   1.6021   0.2388  100.674   17.063  138.302   10.831 -37.62776 20.21074 
1 1 1    2    5   16 o   40.637   15.023   0.1358   0.1299   0.2009   0.1943   0.0832   0.1746   47.885   18.231   39.616   16.513 8.269577 24.59811 
1 1 1    2    5   17 o   47.944   15.524   0.2594   0.1365   0.5431   0.2025   0.0232   0.1848   66.401   18.364   33.681   15.372 32.72028 23.94836 
1 1 1    2    5   18 o   53.398   16.296   0.4366   0.1526   0.2803   0.2270   0.5656   0.2061   36.474   16.791   52.895   19.021 -16.42065 25.37235 
1 1 1    2    5   19 o   25.555   12.223   0.0964   0.1420   0.1926   0.2158   0.0228   0.1887   27.282   13.479   24.170   12.052 3.112125 18.08170 
1 1 1    2    5   20 o   19.080   9.9345  -0.2772   0.5783  -0.2772   0.5783   0.0000   0.0000   19.080   9.9345  ?   ?  0.000000 9.934530 
1 1 1    2    6    0 o  967.974   6.5846   75.304   1.0241   75.304   1.0241   75.304   1.0241  967.974   6.5846  967.974   6.5846 0.000000 0.000000 
1 1 1    2    6    1 o  1660.21   4.3245  221.486   1.1538  220.922   1.6266  222.057   1.6367  1658.02   6.1050  1662.27   6.1271 -4.252808 8.649478 
1 1 1    2    6    2 f  1083.82   3.8629   94.390   0.6728   93.912   0.9468   94.877   0.9563  1081.03   5.4500  1086.57   5.4766 -5.537109 7.726233 
1 1 1    2    6    3 o  519.449   3.8546   21.682   0.3218   21.953   0.4528   21.405   0.4574  522.670   5.3904  516.101   5.5147 6.569336 7.711577 
1 1 1    2    6    4 o  267.944   3.7801   5.7691   0.1628   5.8743   0.2395   5.6787   0.2219  270.363   5.5114  265.826   5.1949 4.536957 7.573757 
1 1 1    2    6    5 o  443.884   3.7051   15.833   0.2643   16.249   0.3693   15.397   0.3784  449.646   5.1112  437.699   5.3792 11.94696 7.420285 
1 1 1    2    6    6 o  389.046   3.7811   12.164   0.2364   12.246   0.3330   12.082   0.3356  390.299   5.3091  387.669   5.3878 2.629547 7.564038 
1 1 1    2    6    7 o  176.775   4.6810   2.5125   0.1330   2.3515   0.1844   2.6870   0.1920  170.960   6.7109  182.755   6.5368 -11.79425 9.368340 
1 1 1    2    6    8 o  250.053   4.2946   5.0267   0.1726   5.0751   0.2549   4.9857   0.2345  251.175   6.3149  248.972   5.8607 2.202957 8.615479 
1 1 1    2    6    9 o  357.665   4.3526   10.284   0.2502   10.390   0.3752   10.199   0.3357  359.384   6.4962  356.108   5.8662 3.275696 8.752872 
1 1 1    2    6   10 o  177.549   5.4637   2.5352   0.1559   2.6809   0.2194   2.3866   0.2216  182.508   7.4802  172.178   8.0074 10.33012 10.95773 
1 1 1    2    6   11 o  693.296   5.5792   38.666   0.6216   38.147   0.8821   39.179   0.8761  688.199   7.9758  697.481   7.8163 -9.281616 11.16727 
1 1 1    2    6   12 o   94.763   7.4989   0.7282   0.1133   0.8887   0.1636   0.5806   0.1569  104.439   9.8671   83.852   11.987 20.58640 15.52545 
1 1 1    2    6   13 o   85.171   9.4940   0.5946   0.1277   0.7038   0.1858   0.4966   0.1759   92.064   12.912   76.648   14.817 15.41609 19.65401 
1 1 1    2    6   14 o  150.777   8.0160   1.8510   0.1935   1.5764   0.2458   2.2993   0.3140  138.233   11.159  166.874   11.784 -28.64119 16.22901 
1 1 1    2    6   15 f   83.904   10.902   0.5963   0.1435   0.6875   0.2124   0.5196   0.1947   88.030   15.585   75.893   16.440 12.13726 22.65308 
1 1 1    2    6   16 o   92.292   9.9625   0.7363   0.1454   0.6012   0.2085   0.8641   0.2029   78.223   17.069   97.545   13.288 -19.32145 21.63144 
1 1 1    2    6   17 o   56.929   15.187   0.3605   0.1415   0.4499   0.1995   0.2700   0.2007   58.603   18.744   45.919   18.230 12.68417 26.14677 
1 1 1    2    6   18 o   39.578   16.315   0.2919   0.1677   0.3186   0.2364   0.2649   0.2381   37.001   17.070   35.284   16.560 1.716988 23.78283 
1 1 1    2    6   19 o   35.323   15.025   0.3261   0.1492   0.2174   0.2126   0.4317   0.2096   27.742   13.643   33.353   15.616 -5.610922 20.73663 
1 1 1    2    6   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7    0 o  1220.23   6.6351  119.661   1.3010  119.661   1.3010  119.661   1.3010  1220.23   6.6351  1220.23   6.6351 0.000000 0.000000 
1 1 1    2    7    1 o  379.324   3.9428   11.562   0.2403   11.128   0.3374   12.009   0.3424  372.120   5.6430  386.572   5.5115 -14.45200 7.887987 
1 1 1    2    7    2 o  300.285   3.5220   7.2456   0.1700   7.0142   0.2286   7.5316   0.2541  295.443   4.8149  306.143   5.1656 -10.70020 7.061604 
1 1 1    2    7    3 o  1423.48   4.5552  162.829   1.0420  162.459   1.4627  163.210   1.4847  1421.78   6.4021  1425.06   6.4833 -3.281250 9.111566 
1 1 1    2    7    4 o  807.608   3.7855   52.411   0.4913   52.355   0.6982   52.466   0.6914  807.136   5.3832  807.993   5.3249 -0.8565674 7.571917 
1 1 1    2    7    5 o  281.263   3.5150   6.3572   0.1589   6.4022   0.2245   6.3120   0.2249  282.237   4.9488  280.242   4.9941 1.995514 7.030799 
1 1 1    2    7    6 o  610.755   4.2722   29.983   0.4193   29.658   0.5849   30.328   0.6014  607.319   5.9934  614.128   6.0939 -6.809265 8.547313 
1 1 1    2    7    7 o  464.714   4.3756   17.362   0.3268   17.166   0.4902   17.519   0.4384  461.910   6.6038  466.706   5.8449 -4.795258 8.818932 
1 1 1    2    7    8 o   85.798   5.9660   0.5949   0.0817   0.5313   0.1131   0.6645   0.1183   80.745   8.8615   90.486   8.2250 -9.740891 12.09038 
1 1 1    2    7    9 o  172.066   4.5822   2.3803   0.1267   2.3747   0.1793   2.3858   0.1790  171.816   6.4953  172.216   6.4691 -0.4001007 9.167240 
1 1 1    2    7   10 o  596.291   5.0311   28.591   0.4821   28.525   0.6607   28.667   0.7050  595.399   6.9054  596.818   7.3511 -1.419006 10.08581 
1 1 1    2    7   11 o  272.160   5.8054   5.9593   0.2539   5.5597   0.3542   6.3819   0.3642  262.690   8.3898  281.476   8.0515 -18.78577 11.62823 
1 1 1    2    7   12 o  136.177   6.5926   1.4936   0.1443   1.4035   0.1975   1.5968   0.2113  131.510   9.4063  140.312   9.4249 -8.801590 13.31566 
1 1 1    2    7   13 o  305.536   5.3931   7.5208   0.2648   7.2565   0.3745   7.7850   0.3745  299.691   7.7757  310.471   7.5058 -10.78006 10.80737 
1 1 1    2    7   14 f   85.516   11.107   0.6096   0.1490   0.5092   0.1974   0.7428   0.2273   76.453   16.545   93.023   15.770 -16.57001 22.85630 
1 1 1    2    7   15 o   25.793   11.961  -0.0895   0.1183  -0.0080   0.1730  -0.1612   0.1622   36.050   15.754   28.527   13.475 7.523523 20.73072 
1 1 1    2    7   16 o   53.862   14.862   0.2788   0.1328   0.3799   0.1972   0.1950   0.1797   60.553   18.533   46.546   17.577 14.00682 25.54285 
1 1 1    2    7   17 o   29.607   13.369   0.0125   0.1353  -0.0094   0.1907   0.0347   0.1919   32.239   15.030   33.887   15.540 -1.647957 21.61968 
1 1 1    2    7   18 o   26.756   12.735   0.0160   0.1502   0.3603   0.2527  -0.1721   0.1868   37.210   17.332   23.936   11.945 13.27451 21.04950 
1 1 1    2    7   19 o   21.312   10.565  -0.0474   0.1367  -0.1300   0.1974   0.0286   0.1894   21.892   11.094   24.077   12.017 -2.184582 16.35522 
1 1 1    2    8    0 o  993.328   5.5229   79.294   0.8815   79.294   0.8815   79.294   0.8815  993.328   5.5229  993.328   5.5229 0.000000 0.000000 
1 1 1    2    8    1 o  1697.98   4.4285  231.680   1.2084  231.111   1.7031  232.257   1.7148  1695.81   6.2494  1700.01   6.2770 -4.195557 8.857507 
1 1 1    2    8    2 o  1379.75   4.2570  152.975   0.9439  152.432   1.3313  153.524   1.3384  1377.23   6.0153  1382.15   6.0259 -4.921997 8.514429 
1 1 1    2    8    3 o  337.844   3.7016   9.1717   0.2010   9.2841   0.2682   9.0277   0.3035  339.897   4.9094  335.163   5.6353 4.734344 7.473922 
1 1 1    2    8    4 o  464.940   3.8125   17.371   0.2849   17.201   0.3837   17.580   0.4252  462.638   5.1611  467.692   5.6570 -5.053894 7.657595 
1 1 1    2    8    5 o  605.680   3.6827   29.481   0.3584   29.603   0.4981   29.351   0.5163  606.878   5.1071  604.273   5.3166 2.605042 7.372108 
1 1 1    2    8    6 o  361.631   3.8439   10.512   0.2234   10.434   0.3131   10.592   0.3188  360.231   5.4082  362.946   5.4665 -2.715271 7.689630 
1 1 1    2    8    7 f  479.309   4.0708   18.468   0.3136   18.787   0.4563   18.183   0.4316  483.309   5.8754  475.487   5.6481 7.822144 8.149937 
1 1 1    2    8    8 o   82.447   5.9544   0.5495   0.0784   0.5754   0.1153   0.5273   0.1069   84.094   8.6527   80.503   8.3824 3.591232 12.04714 
1 1 1    2    8    9 o  408.476   4.1521   13.413   0.2725   13.131   0.3832   13.701   0.3877  404.069   5.9011  412.752   5.8457 -8.682373 8.306393 
1 1 1    2    8   10 o  347.414   4.8423   9.7048   0.2703   10.046   0.3686   9.3072   0.3977  353.371   6.4902  340.070   7.2782 13.30124 9.751668 
1 1 1    2    8   11 o  176.684   5.8953   2.5117   0.1674   2.6376   0.2299   2.3698   0.2442  180.956   7.9059  171.238   8.9043 9.718369 11.90757 
1 1 1    2    8   12 o  231.738   5.5393   4.3227   0.2063   3.9895   0.2773   4.7358   0.3087  222.438   7.7565  242.333   7.9277 -19.89449 11.09107 
1 1 1    2    8   13 o  165.954   7.0767   2.2236   0.1887   2.2690   0.2595   2.1727   0.2749  167.007   9.7127  163.237   10.537 3.769409 14.33029 
1 1 1    2    8   14 o  118.875   8.8834   1.1583   0.1685   1.2883   0.2263   0.9967   0.2523  124.630   11.429  108.274   14.894 16.35574 18.77321 
1 1 1    2    8   15 o   96.705   9.4644   0.7827   0.1452   0.6573   0.2049   0.9091   0.2057   85.772   15.435  102.718   12.738 -16.94576 20.01239 
1 1 1    2    8   16 o   45.164   15.046   0.1925   0.1279   0.0493   0.1877   0.3164   0.1747   38.071   16.529   55.641   17.511 -17.56971 24.07944 
1 1 1    2    8   17 o   51.270   17.116   0.3368   0.1655   0.2323   0.2431   0.4270   0.2258   42.330   18.584   53.014   19.769 -10.68423 27.13233 
1 1 1    2    8   18 o   26.548   12.684   0.0137   0.1520   0.3367   0.2426  -0.1951   0.1951   36.400   16.964   23.782   11.918 12.61725 20.73185 
1 1 1    2    8   19 o   22.446   11.051  -0.0006   0.1408   0.1047   0.2055  -0.0937   0.1933   25.312   12.615   22.136   11.190 3.175348 16.86302 
1 1 1    2    9    0 o  817.886   4.9294   53.758   0.6478   53.758   0.6478   53.758   0.6478  817.886   4.9294  817.886   4.9294 0.000000 0.000000 
1 1 1    2    9    1 o  755.473   3.4563   45.861   0.4196   45.909   0.5935   45.814   0.5933  755.839   4.8865  755.061   4.8898 0.7786255 6.912862 
1 1 1    2    9    2 o  1500.10   4.5303  180.832   1.0921  181.490   1.5176  180.125   1.5727  1502.75   6.2844  1497.07   6.5374 5.677734 9.068135 
1 1 1    2    9    3 o  835.135   3.8032   56.045   0.5104   56.294   0.7195   55.794   0.7241  836.943   5.3498  833.216   5.4082 3.727539 7.607151 
1 1 1    2    9    4 o  530.331   3.5277   22.601   0.3006   22.806   0.4269   22.399   0.4235  532.699   4.9870  527.925   4.9915 4.774231 7.055858 
1 1 1    2    9    5 o  720.976   4.2569   41.779   0.4932   41.886   0.7357   41.692   0.6647  721.760   6.3432  720.130   5.7436 1.629883 8.557214 
1 1 1    2    9    6 o  154.682   4.5513   1.9235   0.1131   1.7227   0.1644   2.1042   0.1559  146.332   6.9905  161.753   5.9993 -15.42090 9.211845 
1 1 1    2    9    7 o  388.379   4.2913   12.126   0.2678   12.467   0.4095   11.871   0.3541  393.678   6.4722  384.199   5.7349 9.478363 8.647521 
1 1 1    2    9    8 o  397.137   4.2343   12.678   0.2702   12.739   0.3949   12.625   0.3706  397.981   6.1739  396.219   5.8208 1.761505 8.485220 
1 1 1    2    9    9 o  445.355   4.4842   15.945   0.3209   16.236   0.4750   15.700   0.4353  449.269   6.5792  441.825   6.1310 7.444214 8.993062 
1 1 1    2    9   10 o  354.208   4.8291   10.088   0.2749   9.8348   0.3991   10.317   0.3791  349.587   7.1051  358.086   6.5878 -8.498779 9.689210 
1 1 1    2    9   11 o  239.688   5.1961   4.6212   0.2001   4.4540   0.2854   4.7829   0.2807  235.168   7.5525  243.725   7.1675 -8.556870 10.41218 
1 1 1    2    9   12 o  266.858   5.2656   5.7316   0.2258   5.8105   0.3254   5.6583   0.3136  268.449   7.5427  264.932   7.3664 3.517151 10.54310 
1 1 1    2    9   13 o  145.436   7.1780   1.7086   0.1678   1.7317   0.2387   1.6861   0.2358  145.663   10.262  143.718   10.279 1.944901 14.52519 
1 1 1    2    9   14 f  129.017   8.4364   1.3622   0.1739   1.0989   0.2389   1.6596   0.2538  114.253   13.256  141.505   11.255 -27.25202 17.38952 
1 1 1    2    9   15 o   70.265   12.589   0.4317   0.1369   0.3734   0.1938   0.4897   0.1935   63.169   18.137   72.886   16.856 -9.717117 24.76076 
1 1 1    2    9   16 o   37.446   14.482   0.1096   0.1239  -0.0617   0.1774   0.2729   0.1731   32.179   14.825   51.614   17.507 -19.43438 22.94040 
1 1 1    2    9   17 o   31.894   14.032   0.0632   0.1393   0.4412   0.2004  -0.2898   0.1937   55.340   18.835   24.856   12.365 30.48384 22.53087 
1 1 1    2    9   18 o   21.252   10.574  -0.1611   0.1420  -0.3603   0.2074   0.0144   0.1947   21.985   11.165   27.630   13.476 -5.645428 17.50024 
1 1 1    2    9   19 o   27.967   13.048   0.1838   0.1441   0.1286   0.2124   0.2309   0.1962   25.418   12.693   27.632   13.488 -2.214329 18.52085 
1 1 1    2   10    0 o  474.939   5.1032   18.132   0.3894   18.132   0.3894   18.132   0.3894  474.939   5.1032  474.939   5.1032 0.000000 0.000000 
1 1 1    2   10    1 o  1160.29   4.2102  108.184   0.7850  108.754   1.1141  107.621   1.1063  1163.29   5.9599  1157.21   5.9490 6.077515 8.420877 
1 1 1    2   10    2 o  687.282   3.4946   37.957   0.3860   37.733   0.5448   38.182   0.5469  685.226   4.9478  689.292   4.9370 -4.066345 6.989577 
1 1 1    2   10    3 o  675.837   3.6325   36.704   0.3945   36.556   0.5693   36.841   0.5472  674.428   5.2531  677.064   5.0291 -2.635925 7.272287 
1 1 1    2   10    4 o  378.929   3.6728   11.539   0.2237   11.556   0.3321   11.525   0.3026  379.165   5.4496  378.670   4.9724 0.4949951 7.377187 
1 1 1    2   10    5 o  322.959   3.8746   8.3833   0.2011   8.0602   0.2881   8.6901   0.2808  316.616   5.6628  328.769   5.3146 -12.15283 7.766107 
1 1 1    2   10    6 o  700.373   4.2026   39.432   0.4730   38.818   0.6631   40.067   0.6749  694.740   5.9395  705.829   5.9500 -11.08832 8.407136 
1 1 1    2   10    7 o  780.861   4.2676   49.015   0.5355   49.378   0.7748   48.682   0.7410  783.559   6.1535  778.042   5.9262 5.516174 8.543129 
1 1 1    2   10    8 o  593.960   4.2215   28.359   0.4029   28.630   0.5809   28.107   0.5594  596.660   6.0585  591.195   5.8880 5.464478 8.448278 
1 1 1    2   10    9 f  277.213   4.5459   6.1779   0.2025   6.0553   0.2817   6.3091   0.2914  274.376   6.3882  280.066   6.4739 -5.689240 9.095106 
1 1 1    2   10   10 o   93.318   7.3159   0.7052   0.1088   0.6289   0.1514   0.7866   0.1565   87.626   10.997   98.281   10.051 -10.65479 14.89789 
1 1 1    2   10   11 o  193.139   5.8449   3.0016   0.1814   3.1787   0.2662   2.8482   0.2478  198.605   8.3422  188.005   8.2035 10.59995 11.69999 
1 1 1    2   10   12 o  381.628   4.9758   11.721   0.3052   11.206   0.4295   12.245   0.4336  372.841   7.1692  389.776   6.9224 -16.93463 9.965741 
1 1 1    2   10   13 o  164.273   7.0568   2.1804   0.1863   2.2345   0.2569   2.1204   0.2706  165.614   9.6936  161.123   10.508 4.491104 14.29613 
1 1 1    2   10   14 o  125.723   8.9789   1.2985   0.1802   1.3117   0.2652   1.2872   0.2457  124.701   13.445  123.912   12.509 0.7891159 18.36381 
1 1 1    2   10   15 o   24.441   11.617  -0.1387   0.1242  -0.1608   0.1723  -0.1148   0.1791   29.465   13.909   31.798   14.736 -2.333048 20.26361 
1 1 1    2   10   16 o   35.273   14.186   0.0855   0.1232   0.1796   0.1743  -0.0083   0.1741   44.194   17.152   33.819   15.228 10.37487 22.93600 
1 1 1    2   10   17 o   51.024   16.038   0.3288   0.1466   0.0513   0.2015   0.6410   0.2137   33.585   15.587   67.852   18.896 -34.26679 24.49492 
1 1 1    2   10   18 o   25.035   12.032  -0.0088   0.1413  -0.1590   0.2065   0.1236   0.1938   24.512   12.280   30.223   14.406 -5.711262 18.93026 
1 1 1    2   10   19 o   22.531   11.114   0.0167   0.1446   0.0032   0.2169   0.0276   0.1941   23.324   11.798   23.439   11.766 -0.1153717 16.66227 
1 1 1    2   11    0 o  518.758   4.7863   21.630   0.3989   21.630   0.3989   21.630   0.3989  518.758   4.7863  518.758   4.7863 0.000000 0.000000 
1 1 1    2   11    1 o  512.919   3.4642   21.141   0.2855   21.075   0.4112   21.201   0.3968  512.101   4.9973  513.635   4.8070 -1.533997 6.933987 
1 1 1    2   11    2 o  405.775   3.4749   13.231   0.2266   12.915   0.3118   13.585   0.3299  400.885   4.8398  411.136   4.9927 -10.25015 6.953507 
1 1 1    2   11    3 o  761.195   3.7967   46.564   0.4644   46.665   0.6304   46.444   0.6868  761.967   5.1487  760.137   5.6221 1.830139 7.623459 
1 1 1    2   11    4 o  437.025   4.0768   15.350   0.2863   15.172   0.3840   15.574   0.4296  434.425   5.5004  440.116   6.0747 -5.690826 8.194945 
1 1 1    2   11    5 o  648.235   3.9072   33.776   0.4070   34.319   0.5563   33.150   0.5971  653.329   5.2985  642.059   5.7869 11.26978 7.846169 
1 1 1    2   11    6 o  129.792   4.3292   1.3542   0.0903   1.3880   0.1281   1.3208   0.1273  131.375   6.0689  128.152   6.1801 3.223328 8.661742 
1 1 1    2   11    7 o  242.094   4.3463   4.7113   0.1691   4.8722   0.2314   4.5270   0.2477  246.148   5.8503  237.247   6.4964 8.901581 8.742371 
1 1 1    2   11    8 o  717.021   4.4174   41.328   0.5090   41.648   0.7121   40.994   0.7278  719.635   6.1575  713.945   6.3437 5.689819 8.840716 
1 1 1    2   11    9 o  814.583   4.9670   53.349   0.6502   54.233   0.8714   52.239   0.9766  821.104   6.6041  805.729   7.5422 15.37500 10.02493 
1 1 1    2   11   10 f  245.177   5.5669   4.8347   0.2193   4.9556   0.3065   4.7079   0.3141  248.110   7.6861  241.806   8.0822 6.304153 11.15337 
1 1 1    2   11   11 o  474.450   4.8861   18.106   0.3725   17.968   0.5327   18.239   0.5212  472.366   7.0172  475.944   6.8147 -3.577972 9.781652 
1 1 1    2   11   12 o  329.793   5.1850   8.7553   0.2748   8.6690   0.3903   8.8402   0.3870  327.847   7.4077  331.091   7.2730 -3.243256 10.38131 
1 1 1    2   11   13 o   98.035   9.6568   0.7884   0.1502   0.6239   0.2026   0.9888   0.2236   85.711   15.271  109.074   13.016 -23.36359 20.06534 
1 1 1    2   11   14 o  109.042   9.9445   0.9853   0.1723   0.8301   0.2574   1.1114   0.2320   97.167   17.108  114.771   12.799 -17.60374 21.36584 
1 1 1    2   11   15 o   64.053   13.831   0.3696   0.1382   0.2676   0.1941   0.4747   0.1969   54.095   18.533   70.854   17.413 -16.75848 25.42971 
1 1 1    2   11   16 o   76.723   11.752   0.5426   0.1403   0.3503   0.1982   0.7357   0.1986   55.776   18.732   86.489   14.821 -30.71289 23.88564 
1 1 1    2   11   17 o   37.984   14.777   0.1724   0.1296   0.2632   0.1848   0.0843   0.1819   42.558   17.283   33.669   15.321 8.889545 23.09630 
1 1 1    2   11   18 o   29.615   13.542   0.1157   0.1443  -0.1014   0.2050   0.3288   0.2031   25.238   12.582   36.759   16.509 -11.52075 20.75646 
1 1 1    2   11   19 o   29.907   13.717   0.2637   0.1496   0.2748   0.2232   0.2547   0.2015   26.805   13.324   27.016   13.285 -0.2116051 18.81603 
1 1 1    2   12    0 o  708.172   5.0053   40.307   0.5695   40.307   0.5695   40.307   0.5695  708.172   5.0053  708.172   5.0053 0.000000 0.000000 
1 1 1    2   12    1 f  223.684   3.8039   4.0208   0.1367   4.0213   0.1930   4.0203   0.1938  223.682   5.3684  223.654   5.3915 0.2770996E-01 7.608424 
1 1 1    2   12    2 o  563.462   3.6566   25.514   0.3311   25.759   0.4512   25.229   0.4873  566.116   4.9599  560.251   5.4129 5.865234 7.341664 
1 1 1    2   12    3 o  393.352   4.1389   12.435   0.2616   12.340   0.3604   12.542   0.3805  391.788   5.7235  394.975   5.9941 -3.187195 8.287793 
1 1 1    2   12    4 o  473.132   3.7052   17.992   0.2817   18.123   0.3900   17.849   0.4074  474.785   5.1117  471.175   5.3799 3.609924 7.421141 
1 1 1    2   12    5 o  153.209   4.4216   1.8869   0.1089   1.9764   0.1539   1.7972   0.1541  156.768   6.1071  149.483   6.4133 7.285233 8.855880 
1 1 1    2   12    6 o  137.489   4.5644   1.5196   0.1008   1.4464   0.1416   1.5949   0.1437  134.104   6.5692  140.826   6.3496 -6.721695 9.136335 
1 1 1    2   12    7 o  159.801   4.6246   2.0528   0.1188   2.1383   0.1658   1.9626   0.1702  163.062   6.3259  156.209   6.7811 6.852722 9.273644 
1 1 1    2   12    8 o  167.123   4.8689   2.2454   0.1308   2.2621   0.1907   2.2305   0.1797  167.694   7.0761  166.530   6.7131 1.163315 9.753844 
1 1 1    2   12    9 o  148.235   5.0380   1.7667   0.1200   1.6677   0.1675   1.8712   0.1720  143.785   7.2727  152.509   7.0197 -8.724808 10.10787 
1 1 1    2   12   10 o   53.312   10.679   0.2374   0.0883   0.1134   0.1224   0.3721   0.1276   40.813   14.657   66.834   12.331 -26.02075 19.15406 
1 1 1    2   12   11 o  356.928   5.2175   10.249   0.2993   10.080   0.4155   10.433   0.4314  353.739   7.3090  359.861   7.4601 -6.122833 10.44394 
1 1 1    2   12   12 o   77.575   10.812   0.4969   0.1311   0.3953   0.1778   0.6181   0.1942   68.127   16.429   85.886   14.590 -17.75861 21.97218 
1 1 1    2   12   13 o  126.669   8.0737   1.3058   0.1635   1.3587   0.2276   1.2495   0.2350  128.495   11.132  122.931   12.051 5.563515 16.40552 
1 1 1    2   12   14 o  114.249   9.6574   1.0812   0.1756   0.8992   0.2430   1.2806   0.2542  101.809   15.325  122.949   13.068 -21.13993 20.14005 
1 1 1    2   12   15 o  154.493   7.4119   1.9706   0.1840   2.1125   0.2605   1.8291   0.2600  157.696   10.335  146.041   11.164 11.65517 15.21326 
1 1 1    2   12   16 o   70.089   13.206   0.4750   0.1433   0.1588   0.1994   0.8125   0.2060   42.468   17.671   90.390   14.688 -47.92198 22.97804 
1 1 1    2   12   17 o   33.145   14.312   0.1071   0.1392   0.1801   0.1975   0.0350   0.1963   37.342   16.555   31.863   14.982 5.479387 22.32763 
1 1 1    2   12   18 o   34.447   14.869   0.2187   0.1502   0.3659   0.2195   0.0892   0.2059   36.935   16.817   28.990   14.075 7.945883 21.92976 
1 1 1    2   12   19 o   29.488   13.659   0.2806   0.1536   0.2504   0.2171   0.3108   0.2175   25.878   12.908   26.907   13.337 -1.029364 18.56037 
1 1 1    2   13    0 o  939.875   5.3061   71.000   0.8014   71.000   0.8014   71.000   0.8014  939.875   5.3061  939.875   5.3061 0.000000 0.000000 
1 1 1    2   13    1 o  486.174   3.7506   18.996   0.2930   18.808   0.4125   19.187   0.4163  483.719   5.3066  488.566   5.3028 -4.846985 7.501989 
1 1 1    2   13    2 o  345.569   3.9738   9.5977   0.2207   9.7858   0.2965   9.3640   0.3304  348.905   5.2877  341.278   6.0253 7.626892 8.016452 
1 1 1    2   13    3 o  436.904   3.7768   15.342   0.2652   16.063   0.3795   14.654   0.3707  446.991   5.2831  426.933   5.4027 20.05811 7.556488 
1 1 1    2   13    4 o  239.696   4.4092   4.6184   0.1698   4.4638   0.2502   4.7505   0.2313  235.586   6.6093  243.056   5.9211 -7.470154 8.873693 
1 1 1    2   13    5 o  543.476   4.1398   23.741   0.3616   23.893   0.5402   23.618   0.4866  545.087   6.1667  541.980   5.5874 3.107483 8.321496 
1 1 1    2   13    6 o  363.174   4.1533   10.602   0.2424   10.689   0.3528   10.524   0.3336  364.592   6.0210  361.777   5.7386 2.815063 8.317688 
1 1 1    2   13    7 o  388.583   4.4000   12.137   0.2748   12.286   0.4068   12.013   0.3726  390.866   6.4766  386.512   5.9985 4.353943 8.827670 
1 1 1    2   13    8 o  310.749   5.1401   7.7635   0.2567   7.5084   0.3727   7.9935   0.3540  305.496   7.5926  315.241   6.9876 -9.745483 10.31866 
1 1 1    2   13    9 o  285.664   4.8854   6.5610   0.2243   6.8623   0.3175   6.2610   0.3168  292.065   6.7649  278.961   7.0675 13.10413 9.783310 
1 1 1    2   13   10 o  339.262   5.0441   9.2563   0.2750   9.3229   0.3855   9.1874   0.3924  340.337   7.0492  337.839   7.2273 2.497986 10.09577 
1 1 1    2   13   11 o  306.876   5.2074   7.5771   0.2568   7.7530   0.3715   7.4161   0.3554  310.196   7.4524  303.399   7.2891 6.796997 10.42444 
1 1 1    2   13   12 o   56.696   13.755   0.2726   0.1240   0.1800   0.1736   0.3692   0.1773   49.653   17.498   65.786   16.731 -16.13326 24.20984 
1 1 1    2   13   13 o  188.900   6.7514   2.8870   0.2049   3.1274   0.2901   2.6476   0.2895  196.028   9.2106  179.881   10.056 16.14665 13.63691 
1 1 1    2   13   14 o  158.840   7.7594   2.0620   0.1981   1.8825   0.2819   2.2369   0.2783  149.713   11.813  163.929   10.623 -14.21608 15.88701 
1 1 1    2   13   15 o   42.731   15.097   0.1558   0.1293   0.2052   0.1813   0.1047   0.1844   48.406   17.776   41.962   17.179 6.443924 24.72093 
1 1 1    2   13   16 o   39.886   15.057   0.1537   0.1318   0.4765   0.1988  -0.0996   0.1761   63.850   18.383   29.562   13.988 34.28862 23.09986 
1 1 1    2   13   17 o   23.240   11.453  -0.1731   0.1524  -0.1590   0.2188  -0.1865   0.2125   27.653   13.645   26.819   13.274 0.8337250 19.03624 
1 1 1    2   13   18 o   20.680   10.324  -0.1679   0.1401   0.0172   0.2049  -0.3305   0.1921   27.258   13.404   21.215   10.771 6.043148 17.19514 
1 1 1    2   13   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14    0 o  900.739   5.3201   65.216   0.7700   65.216   0.7700   65.216   0.7700  900.739   5.3201  900.739   5.3201 0.000000 0.000000 
1 1 1    2   14    1 o  944.820   3.8095   71.746   0.5784   71.095   0.8129   72.413   0.8232  940.404   5.3790  949.075   5.3974 -8.671143 7.620106 
1 1 1    2   14    2 o  455.662   3.5627   16.687   0.2609   16.625   0.3680   16.749   0.3698  454.765   5.0361  456.452   5.0420 -1.687744 7.126330 
1 1 1    2   14    3 o  138.666   4.5493   1.5456   0.1014   1.5289   0.1429   1.5626   0.1438  137.881   6.4506  139.396   6.4196 -1.514771 9.100651 
1 1 1    2   14    4 o  372.325   4.0105   11.142   0.2400   11.100   0.3344   11.187   0.3446  371.558   5.5998  373.010   5.7484 -1.452271 8.025127 
1 1 1    2   14    5 o  808.515   4.0480   52.541   0.5259   53.343   0.7355   51.702   0.7524  814.540   5.6191  801.889   5.8384 12.65088 8.103176 
1 1 1    2   14    6 o  275.926   4.1898   6.1195   0.1858   6.0736   0.2610   6.1667   0.2645  274.842   5.9103  276.940   5.9425 -2.097839 8.381246 
1 1 1    2   14    7 o  424.771   4.2395   14.503   0.2894   14.808   0.4082   14.194   0.4103  429.145   5.9196  420.153   6.0768 8.991302 8.483449 
1 1 1    2   14    8 o  851.734   4.6948   58.318   0.6426   59.443   0.9301   57.291   0.8888  859.686   6.7323  844.003   6.5534 15.68353 9.395306 
1 1 1    2   14    9 o  369.367   4.8578   10.969   0.2883   11.112   0.4091   10.829   0.4065  371.638   6.8497  366.873   6.8948 4.765198 9.718943 
1 1 1    2   14   10 o  198.586   5.6335   3.1724   0.1798   2.9985   0.2498   3.3592   0.2589  192.949   8.0566  204.234   7.8893 -11.28520 11.27610 
1 1 1    2   14   11 o  224.485   5.6589   4.0562   0.2041   4.2680   0.2952   3.8619   0.2827  230.073   7.9831  218.848   8.0371 11.22498 11.32805 
1 1 1    2   14   12 o  406.705   5.4275   13.326   0.3547   13.195   0.4896   13.472   0.5146  404.187   7.5386  408.314   7.8425 -4.126953 10.87816 
1 1 1    2   14   13 o  189.540   7.1255   2.9115   0.2170   2.9210   0.3005   2.9010   0.3138  188.844   9.9368  188.013   10.427 0.8304901 14.40387 
1 1 1    2   14   14 o  139.911   7.6964   1.6066   0.1724   1.5551   0.2430   1.6589   0.2446  136.051   11.214  140.710   10.902 -4.659546 15.63939 
1 1 1    2   14   15 o   94.987   10.028   0.7770   0.1508   0.7856   0.2093   0.7677   0.2173   92.268   14.602   90.474   15.505 1.794388 21.29854 
1 1 1    2   14   16 o   65.124   14.841   0.4454   0.1519   0.5711   0.2251   0.3405   0.2057   67.358   19.610   51.918   18.952 15.43960 27.27160 
1 1 1    2   14   17 o   38.022   15.954   0.2088   0.1646   0.4485   0.2624   0.0534   0.2113   45.005   19.539   31.965   15.181 13.04017 24.74344 
1 1 1    2   14   18 o   34.595   14.986   0.2351   0.1536   0.1668   0.2260   0.2938   0.2095   30.342   14.734   34.216   15.886 -3.874069 21.66674 
1 1 1    2   15    0 o  735.008   5.6078   43.431   0.6623   43.431   0.6623   43.431   0.6623  735.008   5.6078  735.008   5.6078 0.000000 0.000000 
1 1 1    2   15    1 o  811.026   4.0367   52.868   0.5261   52.909   0.7442   52.827   0.7438  811.208   5.7090  810.583   5.7105 0.6253052 8.074784 
1 1 1    2   15    2 o  379.425   3.9607   11.571   0.2415   11.756   0.3413   11.386   0.3418  382.386   5.5537  376.313   5.6518 6.072968 7.923783 
1 1 1    2   15    3 o  600.800   3.9205   29.011   0.3785   28.951   0.5339   29.073   0.5367  600.087   5.5362  601.344   5.5542 -1.257080 7.842174 
1 1 1    2   15    4 o  406.290   4.1492   13.268   0.2709   12.837   0.3818   13.704   0.3845  399.578   5.9457  412.856   5.7948 -13.27719 8.302479 
1 1 1    2   15    5 o  316.254   4.0761   8.0387   0.2072   7.8985   0.2915   8.1817   0.2944  313.435   5.7878  319.007   5.7431 -5.571869 8.153633 
1 1 1    2   15    6 o  327.670   4.0170   8.6295   0.2115   8.7356   0.2994   8.5237   0.2989  329.630   5.6518  325.607   5.7122 4.023163 8.035629 
1 1 1    2   15    7 o  475.238   4.4930   18.154   0.3431   17.770   0.4756   18.571   0.4955  470.091   6.2958  480.571   6.4166 -10.47964 8.989471 
1 1 1    2   15    8 o  461.229   4.4254   17.100   0.3280   17.196   0.4728   17.012   0.4554  462.410   6.3632  459.933   6.1615 2.477325 8.857416 
1 1 1    2   15    9 o  369.641   4.4457   10.985   0.2641   10.905   0.3723   11.065   0.3746  368.201   6.2920  370.884   6.2860 -2.683655 8.893968 
1 1 1    2   15   10 o   97.833   7.6871   0.7756   0.1199   0.7172   0.1613   0.8476   0.1792   93.632   10.926  101.861   11.127 -8.229469 15.59445 
1 1 1    2   15   11 o  194.905   6.1009   3.0592   0.1911   3.0595   0.2767   3.0588   0.2642  194.676   8.8433  194.694   8.4458 -0.1788330E-01 12.22844 
1 1 1    2   15   12 o  231.383   6.1217   4.3186   0.2276   4.1930   0.3194   4.4482   0.3245  227.532   8.7360  234.381   8.6143 -6.848511 12.26879 
1 1 1    2   15   13 o   76.349   11.941   0.4916   0.1417   0.5976   0.2061   0.3964   0.1952   82.997   16.030   67.037   17.816 15.95991 23.96554 
1 1 1    2   15   14 o   86.977   10.930   0.6418   0.1494   0.7107   0.2127   0.5747   0.2099   89.464   15.347   79.447   16.956 10.01714 22.86978 
1 1 1    2   15   15 o   63.559   13.371   0.3750   0.1322   0.4014   0.1876   0.3489   0.1864   62.790   17.786   58.442   18.040 4.347797 25.33335 
1 1 1    2   15   16 o   48.909   15.654   0.2709   0.1391   0.3804   0.1960   0.1598   0.1975   54.228   18.623   40.317   17.221 13.91097 25.36469 
1 1 1    2   15   17 o   40.039   16.041   0.2433   0.1568  -0.1107   0.2125   0.6669   0.2325   27.741   13.642   59.713   20.286 -31.97236 24.44640 
1 1 1    2   15   18 o   32.054   14.219   0.1892   0.1459   0.1566   0.2082   0.2207   0.2045   29.711   14.360   31.490   14.950 -1.778139 20.72919 
1 1 1    2   16    0 o  437.680   5.1069   15.403   0.3591   15.403   0.3591   15.403   0.3591  437.680   5.1069  437.680   5.1069 0.000000 0.000000 
1 1 1    2   16    1 o  344.905   3.6992   9.5606   0.2050   9.6363   0.2963   9.4912   0.2840  346.222   5.3260  343.612   5.1431 2.609985 7.403908 
1 1 1    2   16    2 o  693.073   3.9595   38.607   0.4410   39.085   0.6255   38.134   0.6218  697.259   5.5828  688.721   5.6180 8.538086 7.920257 
1 1 1    2   16    3 o  241.291   4.2878   4.6796   0.1663   4.8281   0.2244   4.4987   0.2476  245.061   5.6978  236.533   6.5133 8.528229 8.653776 
1 1 1    2   16    4 o  475.494   4.2092   18.172   0.3216   17.813   0.4534   18.536   0.4564  470.702   5.9936  480.158   5.9144 -9.456390 8.420437 
1 1 1    2   16    5 o  452.498   4.0927   16.457   0.2976   16.872   0.4241   16.053   0.4177  458.117   5.7609  446.851   5.8170 11.26553 8.186874 
1 1 1    2   16    6 o  545.795   4.0267   23.942   0.3532   24.033   0.4989   23.851   0.5000  546.754   5.6786  544.675   5.7123 2.078613 8.054638 
1 1 1    2   16    7 o  444.543   4.8141   15.886   0.3439   16.230   0.4861   15.541   0.4866  449.233   6.7341  439.591   6.8877 9.641449 9.632731 
1 1 1    2   16    8 o  371.048   4.9837   11.069   0.2972   11.554   0.4361   10.648   0.4060  378.976   7.1610  363.831   6.9441 15.14523 9.975016 
1 1 1    2   16    9 o  177.243   5.3588   2.5264   0.1526   2.4192   0.2110   2.6441   0.2211  173.368   7.5732  181.244   7.5906 -7.876556 10.72243 
1 1 1    2   16   10 o   74.318   10.150   0.4539   0.1180   0.4867   0.1583   0.4129   0.1772   76.442   13.372   69.921   16.103 6.520485 20.93161 
1 1 1    2   16   11 o  176.409   6.2110   2.5070   0.1761   2.5782   0.2486   2.4353   0.2495  178.678   8.6564  173.391   8.9837 5.287216 12.47558 
1 1 1    2   16   12 o  188.697   6.3223   2.8746   0.1917   2.8156   0.2700   2.9345   0.2723  186.297   9.0176  190.212   8.9082 -3.915359 12.67568 
1 1 1    2   16   13 o  118.640   8.6727   1.1550   0.1642   1.1444   0.2305   1.1659   0.2340  116.818   12.471  117.891   12.543 -1.073166 17.68774 
1 1 1    2   16   14 o  101.195   9.3709   0.8579   0.1507   1.1321   0.2186   0.6097   0.2079  114.942   12.012   81.756   16.398 33.18559 20.32629 
1 1 1    2   16   15 o   75.080   11.607   0.5089   0.1355   0.4853   0.1889   0.5338   0.1946   68.973   17.122   72.594   16.980 -3.621391 24.11406 
1 1 1    2   16   16 o   49.230   15.823   0.2844   0.1420   0.2457   0.2028   0.3217   0.1990   44.052   18.022   48.802   18.482 -4.750187 25.81398 
1 1 1    2   16   17 o   31.912   14.320   0.1050   0.1525   0.3208   0.2193  -0.0969   0.2121   40.648   17.752   27.780   13.655 12.86847 22.39645 
1 1 1    2   16   18 o   34.940   14.729   0.2485   0.1413   0.0879   0.1986   0.4132   0.2011   27.474   13.444   37.616   16.690 -10.14143 21.43156 
1 1 1    2   17    0 o  389.620   5.2082   12.207   0.3260   12.207   0.3260   12.207   0.3260  389.620   5.2082  389.620   5.2082 0.000000 0.000000 
1 1 1    2   17    1 o  224.449   3.8124   4.0487   0.1375   4.1842   0.1955   3.9160   0.1935  228.149   5.3314  220.712   5.4552 7.437073 7.627744 
1 1 1    2   17    2 o  597.129   3.8474   28.656   0.3692   28.274   0.5326   29.010   0.5122  593.052   5.5883  600.740   5.3061 -7.688904 7.706068 
1 1 1    2   17    3 o  497.049   4.2702   19.857   0.3411   20.057   0.4968   19.678   0.4691  499.469   6.1894  494.744   5.9008 4.725403 8.551481 
1 1 1    2   17    4 o  710.047   4.1318   40.520   0.4714   41.161   0.6736   39.905   0.6601  715.542   5.8577  704.538   5.8303 11.00403 8.264727 
1 1 1    2   17    5 o  389.506   4.1270   12.194   0.2583   12.208   0.3653   12.179   0.3653  389.691   5.8341  389.214   5.8404 0.4775085 8.255133 
1 1 1    2   17    6 o  449.650   4.6047   16.251   0.3327   16.159   0.4588   16.354   0.4833  448.287   6.3686  450.982   6.6683 -2.694916 9.220879 
1 1 1    2   17    7 o  170.619   5.4281   2.3404   0.1488   2.2909   0.2079   2.3924   0.2131  168.756   7.6674  172.452   7.6902 -3.696121 10.85943 
1 1 1    2   17    8 o  151.887   5.4966   1.8550   0.1342   1.7990   0.1922   1.9082   0.1873  149.297   8.0413  153.999   7.5703 -4.701324 11.04408 
1 1 1    2   17    9 o   93.326   7.2980   0.7053   0.1086   0.9012   0.1532   0.5075   0.1539  105.368   9.1369   78.286   12.669 27.08150 15.61967 
1 1 1    2   17   10 o  230.913   5.8371   4.2913   0.2166   4.5044   0.3000   4.0593   0.3130  236.417   7.8966  224.364   8.6825 12.05347 11.73635 
1 1 1    2   17   11 o   81.560   10.265   0.5471   0.1316   0.5490   0.1812   0.5450   0.1913   80.839   14.482   80.347   15.375 0.4913788 21.12187 
1 1 1    2   17   12 o  224.109   6.1023   4.0560   0.2198   4.0517   0.3098   4.0603   0.3118  223.428   8.6279  223.654   8.6760 -0.2259674 12.23577 
1 1 1    2   17   13 o  121.309   8.3935   1.2079   0.1626   1.1166   0.2241   1.3093   0.2363  115.227   12.294  125.030   11.905 -9.803291 17.11347 
1 1 1    2   17   14 o   93.779   10.012   0.7457   0.1486   0.7738   0.2112   0.7182   0.2090   92.951   14.620   89.175   15.126 3.775978 21.03647 
1 1 1    2   17   15 o   57.547   15.233   0.3325   0.1431   0.2402   0.1957   0.4386   0.2097   48.475   18.332   62.677   19.099 -14.20238 26.47374 
1 1 1    2   17   16 o   31.112   13.851   0.0429   0.1397   0.1884   0.1920  -0.1206   0.2035   40.209   17.072   29.363   14.193 10.84598 22.20085 
1 1 1    2   17   17 o   36.821   15.427   0.1998   0.1535   0.3534   0.2181   0.0490   0.2160   41.892   17.999   31.134   14.940 10.75727 23.39183 
1 1 1    2   17   18 o   26.132   12.460   0.0779   0.1452   0.1623   0.2143   0.0063   0.1973   28.279   13.865   25.148   12.505 3.130985 18.67131 
1 1 1    2   18    0 o  693.081   5.3751   38.614   0.5986   38.614   0.5986   38.614   0.5986  693.081   5.3751  693.081   5.3751 0.000000 0.000000 
1 1 1    2   18    1 o  457.456   3.7267   16.818   0.2740   16.604   0.3857   17.035   0.3892  454.493   5.2814  460.360   5.2605 -5.866669 7.454271 
1 1 1    2   18    2 f   74.805   5.9637   0.4527   0.0711   0.3879   0.0989   0.5219   0.1022   68.835   9.1709   80.158   8.0461 -11.32339 12.20022 
1 1 1    2   18    3 o  419.139   4.2250   14.119   0.2846   13.928   0.4006   14.314   0.4043  416.235   5.9891  421.967   5.9626 -5.731995 8.451178 
1 1 1    2   18    4 o  373.644   4.2930   11.221   0.2578   11.216   0.3474   11.227   0.3845  373.521   5.7879  373.681   6.4026 -0.1593933 8.630980 
1 1 1    2   18    5 o  830.804   4.3519   55.477   0.5810   55.671   0.8364   55.295   0.8077  832.125   6.2551  829.330   6.0604 2.795044 8.709469 
1 1 1    2   18    6 o  524.597   4.7353   22.121   0.3992   22.273   0.5402   21.938   0.5925  526.313   6.3871  522.294   7.0595 4.019592 9.520044 
1 1 1    2   18    7 o  714.561   5.1449   41.049   0.5908   40.302   0.8052   41.920   0.8694  707.851   7.0788  721.878   7.4949 -14.02649 10.30940 
1 1 1    2   18    8 o  279.665   5.0332   6.2886   0.2262   6.3407   0.3294   6.2420   0.3111  280.719   7.3028  278.543   6.9511 2.175964 10.08208 
1 1 1    2   18    9 o  126.692   6.6660   1.2953   0.1352   1.3724   0.1922   1.2197   0.1904  130.166   9.2472  122.612   9.7411 7.553513 13.43132 
1 1 1    2   18   10 o  119.401   7.3589   1.1532   0.1405   1.3871   0.1976   0.9138   0.1999  130.739   9.4685  105.570   11.994 25.16910 15.28088 
1 1 1    2   18   11 o  297.057   5.8569   7.1122   0.2796   7.3349   0.3838   6.8604   0.4081  301.284   7.9266  291.205   8.7218 10.07986 11.78561 
1 1 1    2   18   12 o   68.393   12.590   0.3965   0.1333   0.2983   0.1741   0.5356   0.2072   58.929   17.268   78.528   16.919 -19.59871 24.17498 
1 1 1    2   18   13 o  101.929   9.8456   0.8643   0.1593   0.9420   0.2244   0.7853   0.2261  104.893   13.633   94.866   15.356 10.02681 20.53451 
1 1 1    2   18   14 o   56.026   14.150   0.2884   0.1274   0.5190   0.1867   0.0874   0.1743   74.425   16.080   40.468   16.651 33.95739 23.14830 
1 1 1    2   18   15 o   39.710   15.701   0.1362   0.1484  -0.0459   0.2057   0.3339   0.2143   34.139   15.810   53.629   19.379 -19.49015 25.00989 
1 1 1    2   18   16 o   32.821   14.312   0.0791   0.1421   0.1141   0.2052   0.0470   0.1969   36.441   16.458   33.659   15.546 2.782566 22.63957 
1 1 1    2   18   17 o   32.476   14.363   0.1259   0.1478   0.2749   0.2200   0.0033   0.1995   37.977   17.107   29.247   14.116 8.729380 22.17961 
1 1 1    2   18   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19    0 o  813.469   6.0363   53.196   0.7890   53.196   0.7890   53.196   0.7890  813.469   6.0363  813.469   6.0363 0.000000 0.000000 
1 1 1    2   19    1 o  475.313   4.4150   18.157   0.3372   17.942   0.4743   18.378   0.4796  472.423   6.2471  478.124   6.2420 -5.700562 8.831085 
1 1 1    2   19    2 o  226.981   4.4440   4.1407   0.1621   4.1005   0.2277   4.1821   0.2308  225.845   6.2741  228.082   6.2970 -2.236801 8.889146 
1 1 1    2   19    3 o  611.027   3.9022   30.005   0.3832   30.542   0.5454   29.481   0.5384  616.409   5.5056  605.607   5.5327 10.80157 7.805282 
1 1 1    2   19    4 o  470.813   4.4686   17.816   0.3381   17.907   0.4776   17.724   0.4787  471.953   6.2973  469.527   6.3440 2.426544 8.938765 
1 1 1    2   19    5 o  640.791   4.0742   33.001   0.4195   32.377   0.5868   33.654   0.6001  634.619   5.7535  647.011   5.7716 -12.39148 8.149453 
1 1 1    2   19    6 o  456.771   4.7815   16.771   0.3510   17.290   0.4915   16.231   0.5014  463.691   6.5955  449.255   6.9449 14.43567 9.577694 
1 1 1    2   19    7 o  411.470   4.6905   13.610   0.3101   13.397   0.4239   13.857   0.4550  408.136   6.4629  415.063   6.8215 -6.927368 9.396938 
1 1 1    2   19    8 o  199.371   5.0486   3.1961   0.1617   3.1931   0.2275   3.1992   0.2300  199.204   7.1076  199.392   7.1777 -0.1874390 10.10140 
1 1 1    2   19    9 o  105.772   7.6158   0.9057   0.1286   0.9919   0.1772   0.8097   0.1869  110.422   10.095   99.398   11.941 11.02468 15.63683 
1 1 1    2   19   10 o  367.448   5.2001   10.867   0.3071   10.860   0.4268   10.874   0.4421  367.041   7.2362  367.241   7.4908 -0.1995850 10.41514 
1 1 1    2   19   11 o  157.309   6.5665   1.9974   0.1660   2.2114   0.2360   1.7878   0.2335  164.969   8.9354  148.088   9.8698 16.88101 13.31365 
1 1 1    2   19   12 o   65.208   12.826   0.3630   0.1296   0.3811   0.1741   0.3405   0.1941   66.034   16.466   62.505   18.211 3.528969 24.55169 
1 1 1    2   19   13 o   86.781   10.578   0.6347   0.1445   0.6972   0.2079   0.5763   0.2009   89.028   15.067   80.283   16.132 8.745689 22.07374 
1 1 1    2   19   14 o   36.199   14.347   0.0838   0.1241  -0.0547   0.1702   0.2414   0.1815   32.574   14.822   50.709   17.889 -18.13445 23.23163 
1 1 1    2   19   15 o   45.879   15.621   0.2215   0.1379   0.4113   0.2017   0.0550   0.1889   58.718   18.852   36.495   16.185 22.22274 24.84680 
1 1 1    2   19   16 o   73.852   12.808   0.5727   0.1465   0.4372   0.2017   0.7240   0.2131   53.965   18.873   74.686   17.972 -20.72110 26.06151 
1 1 1    2   19   17 o   59.653   15.357   0.4830   0.1481   0.5031   0.2114   0.4635   0.2075   49.071   18.934   47.182   18.596 1.888359 26.53834 
1 1 1    2   20    0 o  473.031   5.4286   17.991   0.4125   17.991   0.4125   17.991   0.4125  473.031   5.4286  473.031   5.4286 0.000000 0.000000 
1 1 1    2   20    1 o  501.181   4.0735   20.187   0.3281   19.854   0.4602   20.531   0.4679  496.979   5.7619  505.380   5.7608 -8.401245 8.147794 
1 1 1    2   20    2 o   62.141   7.7488   0.3153   0.0757   0.3541   0.1054   0.2739   0.1088   65.547   10.347   57.250   12.201 8.297604 15.99764 
1 1 1    2   20    3 o  481.302   4.4218   18.618   0.3420   18.786   0.4835   18.450   0.4838  483.405   6.2241  479.056   6.2848 4.348297 8.845240 
1 1 1    2   20    4 o  861.861   4.1473   59.699   0.5744   59.527   0.8082   59.875   0.8166  860.510   5.8442  863.017   5.8878 -2.507263 8.295847 
1 1 1    2   20    5 o  499.928   4.6734   20.089   0.3754   19.628   0.5197   20.592   0.5430  494.069   6.5459  506.058   6.6767 -11.98932 9.350244 
1 1 1    2   20    6 o  399.451   4.2534   12.825   0.2730   12.368   0.3802   13.312   0.3923  392.192   6.0327  406.893   6.0001 -14.70105 8.508478 
1 1 1    2   20    7 o  487.149   4.4747   19.077   0.3503   19.396   0.4796   18.712   0.5129  491.104   6.0766  482.328   6.6174 8.775787 8.984092 
1 1 1    2   20    8 o   96.856   7.7871   0.7601   0.1202   0.6857   0.1643   0.8458   0.1763   91.487   11.421  101.821   10.947 -10.33385 15.82006 
1 1 1    2   20    9 o  214.875   5.4847   3.7150   0.1894   3.7772   0.2645   3.6495   0.2713  216.528   7.6004  212.810   7.9342 3.717468 10.98721 
1 1 1    2   20   10 o  178.226   6.2652   2.5596   0.1794   2.5387   0.2462   2.5834   0.2621  177.265   8.6421  178.525   9.1667 -1.260849 12.59821 
1 1 1    2   20   11 o  116.273   8.1793   1.1004   0.1519   1.1337   0.2135   1.0664   0.2160  117.309   11.473  113.604   12.015 3.704002 16.61310 
1 1 1    2   20   12 o  102.777   8.6393   0.8675   0.1414   0.5479   0.1926   1.2409   0.2081   79.382   15.654  122.412   10.688 -43.02943 18.95487 
1 1 1    2   20   13 o   99.397   8.7903   0.8223   0.1390   0.7650   0.1939   0.8828   0.1992   93.849   13.226  101.302   12.502 -7.452881 18.19987 
1 1 1    2   20   14 o   94.494   10.538   0.7801   0.1573   0.6766   0.2198   0.8887   0.2252   82.826   17.083   97.323   14.868 -14.49760 22.64688 
1 1 1    2   20   15 o   60.900   15.705   0.4013   0.1547   0.4412   0.2248   0.3653   0.2132   58.155   19.946   53.572   19.335 4.582535 27.77909 
1 1 1    2   20   16 o   47.435   15.530   0.2821   0.1365   0.2594   0.1943   0.3041   0.1918   42.497   17.541   45.246   17.863 -2.749035 25.03597 
1 1 1    2   20   17 o   47.096   16.459   0.3717   0.1534   0.3573   0.2159   0.3864   0.2180   39.524   17.427   40.656   17.729 -1.132347 24.85984 
1 1 1    2   21    0 o  556.089   6.7984   24.868   0.6073   24.868   0.6073   24.868   0.6073  556.089   6.7984  556.089   6.7984 0.000000 0.000000 
1 1 1    2   21    1 o  230.207   4.4990   4.2592   0.1664   4.1861   0.2468   4.3202   0.2254  228.186   6.7313  231.823   6.0498 -3.636795 9.050464 
1 1 1    2   21    2 o  409.676   4.3987   13.489   0.2896   13.773   0.4088   13.203   0.4103  413.918   6.1461  405.251   6.2998 8.666626 8.801254 
1 1 1    2   21    3 o  286.241   4.2868   6.5850   0.1972   6.2133   0.2759   6.9734   0.2820  278.006   6.1748  294.525   5.9576 -16.51965 8.580256 
1 1 1    2   21    4 o  310.639   4.4667   7.7558   0.2230   7.6610   0.3135   7.8529   0.3172  308.686   6.3193  312.529   6.3163 -3.842133 8.934708 
1 1 1    2   21    5 o  165.828   4.8652   2.2104   0.1296   2.2397   0.1820   2.1803   0.1847  166.888   6.7878  164.658   6.9799 2.230286 9.736178 
1 1 1    2   21    6 o   79.090   7.5394   0.5078   0.0947   0.5109   0.1316   0.5044   0.1363   78.937   10.644   78.352   11.138 0.5851898 15.40640 
1 1 1    2   21    7 o   65.882   10.242   0.3580   0.1049   0.4520   0.1456   0.2564   0.1513   73.801   12.733   55.689   16.039 18.11201 20.47879 
1 1 1    2   21    8 o  292.013   5.1284   6.8581   0.2407   7.1574   0.3383   6.5514   0.3425  298.187   7.0591  285.253   7.4706 12.93344 10.27821 
1 1 1    2   21    9 o  380.974   5.2818   11.680   0.3234   11.420   0.4512   11.954   0.4637  376.425   7.4585  385.130   7.4921 -8.705292 10.57172 
1 1 1    2   21   10 o  147.492   6.6576   1.7547   0.1578   1.8632   0.2183   1.6359   0.2284  151.478   9.0068  141.706   10.096 9.772125 13.52980 
1 1 1    2   21   11 o   67.812   12.115   0.3879   0.1272   0.5899   0.1746   0.1594   0.1857   83.645   13.442   48.421   17.949 35.22377 22.42465 
1 1 1    2   21   12 o  191.653   6.4207   2.9805   0.1977   3.1341   0.2773   2.8216   0.2820  195.681   8.8193  185.169   9.5107 10.51259 12.97048 
1 1 1    2   21   13 o  106.841   8.7701   0.9537   0.1492   1.3529   0.2151   0.5831   0.2073  126.250   10.703   79.301   16.787 46.94895 19.90831 
1 1 1    2   21   14 o   52.812   15.516   0.2765   0.1404   0.2628   0.1974   0.2905   0.1997   50.817   18.563   52.778   18.749 -1.961117 26.38400 
1 1 1    2   21   15 o   48.265   16.276   0.2665   0.1496   0.2322   0.2146   0.2990   0.2088   44.611   18.428   48.540   18.789 -3.928810 26.31799 
1 1 1    2   21   16 o   39.443   15.562   0.1953   0.1455   0.1424   0.2092   0.2449   0.2024   36.610   16.570   41.168   17.504 -4.558491 24.10258 
1 1 1    2   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22    0 o  100.923   10.368   0.8448   0.1641   0.8448   0.1641   0.8448   0.1641  100.923   10.368  100.923   10.368 0.000000 0.000000 
1 1 1    2   22    1 o   90.899   6.9846   0.6682   0.1012   0.7840   0.1455   0.5595   0.1410   98.283   9.3229   82.673   10.876 15.60942 14.32521 
1 1 1    2   22    2 o  197.034   5.1956   3.1205   0.1645   2.9755   0.2328   3.2652   0.2325  192.362   7.5307  201.515   7.1799 -9.153259 10.40494 
1 1 1    2   22    3 o  1266.53   4.9431  128.935   1.0061  129.967   1.4350  127.937   1.4109  1271.35   7.0238  1261.39   6.9604 9.959351 9.888431 
1 1 1    2   22    4 o  505.348   4.1223   20.525   0.3348   20.593   0.4734   20.457   0.4735  506.114   5.8206  504.435   5.8407 1.679443 8.245752 
1 1 1    2   22    5 o  155.610   5.0802   1.9466   0.1270   1.9251   0.1773   1.9692   0.1821  154.712   7.1333  156.471   7.2406 -1.758667 10.16412 
1 1 1    2   22    6 o  385.964   4.4037   11.975   0.2731   11.644   0.3810   12.325   0.3918  380.502   6.2303  391.479   6.2282 -10.97684 8.809487 
1 1 1    2   22    7 o  177.547   5.5948   2.5353   0.1596   2.5005   0.2269   2.5694   0.2246  176.236   8.0116  178.654   7.8239 -2.418121 11.19822 
1 1 1    2   22    8 f  488.848   4.8864   19.221   0.3839   19.661   0.5444   18.786   0.5413  494.166   6.8553  483.026   6.9742 11.13971 9.779268 
1 1 1    2   22    9 o  261.371   5.5035   5.5000   0.2312   5.9593   0.3297   5.0561   0.3242  271.827   7.5483  250.317   8.0587 21.51047 11.04167 
1 1 1    2   22   10 o  143.594   7.1708   1.6656   0.1655   1.7738   0.2378   1.5640   0.2304  147.467   10.095  138.358   10.439 9.108231 14.52217 
1 1 1    2   22   11 o  360.440   5.7793   10.497   0.3347   10.636   0.4745   10.359   0.4723  361.823   8.1615  357.060   8.2308 4.763062 11.59122 
1 1 1    2   22   12 o   65.006   12.155   0.3638   0.1223   0.3174   0.1651   0.4204   0.1821   59.583   16.616   68.403   16.709 -8.819698 23.56436 
1 1 1    2   22   13 o   59.853   14.240   0.3287   0.1350   0.2871   0.1824   0.3791   0.2007   55.041   17.950   62.267   18.618 -7.225983 25.86208 
1 1 1    2   22   14 o   97.410   10.352   0.8425   0.1596   0.7998   0.2298   0.8823   0.2217   88.588   16.756   95.087   15.008 -6.498810 22.49428 
1 1 1    2   22   15 o   38.218   15.166   0.1445   0.1389   0.1170   0.1979   0.1713   0.1949   38.201   16.769   40.781   17.251 -2.579990 24.05828 
1 1 1    2   22   16 o   33.585   14.649   0.1086   0.1489   0.2251   0.2161   0.0032   0.2055   39.383   17.396   31.388   14.926 7.995665 22.92168 
1 1 1    2   23    0 o   47.056   15.869   0.2299   0.1073   0.2299   0.1073   0.2299   0.1073   47.056   15.869   47.056   15.869 0.000000 0.000000 
1 1 1    2   23    1 o  433.804   4.1336   15.124   0.2882   14.793   0.3935   15.507   0.4231  428.982   5.7086  439.200   5.9949 -10.21832 8.278134 
1 1 1    2   23    2 o  875.524   4.4065   61.609   0.6200   61.197   0.8736   62.027   0.8800  872.465   6.2307  878.360   6.2347 -5.894653 8.814385 
1 1 1    2   23    3 o  191.096   4.9801   2.9354   0.1529   3.0392   0.2204   2.8390   0.2124  194.407   7.0560  187.895   7.0329 6.512024 9.962356 
1 1 1    2   23    4 o  243.852   4.4950   4.7797   0.1761   4.7771   0.2492   4.7823   0.2490  243.741   6.3619  243.873   6.3544 -0.1322174 8.991753 
1 1 1    2   23    5 o  432.095   4.3208   15.008   0.3000   14.954   0.4208   15.064   0.4278  431.229   6.0730  432.809   6.1514 -1.579895 8.644168 
1 1 1    2   23    6 o  560.613   4.4023   25.266   0.3966   25.055   0.5571   25.483   0.5648  558.124   6.2112  562.862   6.2438 -4.737610 8.807053 
1 1 1    2   23    7 o  201.539   5.5162   3.2672   0.1787   3.3041   0.2536   3.2309   0.2517  202.563   7.7903  200.304   7.8205 2.259155 11.03851 
1 1 1    2   23    8 o  331.658   5.2619   8.8510   0.2804   9.1847   0.3901   8.4940   0.4035  337.641   7.1895  324.628   7.7338 13.01297 10.55940 
1 1 1    2   23    9 o   67.110   11.406   0.3755   0.1186   0.4184   0.1623   0.3263   0.1737   70.275   14.840   62.024   16.948 8.251122 22.52673 
1 1 1    2   23   10 o  370.482   5.1739   11.065   0.3080   11.404   0.4343   10.721   0.4369  375.553   7.1968  364.041   7.4688 11.51227 10.37193 
1 1 1    2   23   11 o   99.067   9.0475   0.8076   0.1424   1.0520   0.1990   0.5507   0.2040  112.549   11.149   79.375   16.529 33.17396 19.93818 
1 1 1    2   23   12 o   91.945   10.700   0.7140   0.1551   0.5479   0.2227   0.8706   0.2162   76.969   18.277  100.140   13.804 -23.17156 22.90426 
1 1 1    2   23   13 o   91.984   12.004   0.7476   0.1732   0.9855   0.2768   0.5944   0.2221  100.889   17.717   77.495   18.150 23.39375 25.36425 
1 1 1    2   23   14 o   35.369   14.687   0.0801   0.1374   0.1771   0.2023  -0.0029   0.1870   43.944   17.993   34.500   15.636 9.443668 23.83814 
1 1 1    2   23   15 o   26.299   12.456  -0.0819   0.1403  -0.0934   0.1996  -0.0707   0.1974   30.484   14.556   31.005   14.710 -0.5209103 20.69451 
1 1 1    2   23   16 o   30.061   13.735   0.0486   0.1481  -0.0300   0.2132   0.1218   0.2057   30.171   14.570   34.448   15.904 -4.276758 21.56893 
1 1 1    2   24    0 f  563.882   5.7532   25.566   0.5212   25.566   0.5212   25.566   0.5212  563.882   5.7532  563.882   5.7532 0.000000 0.000000 
1 1 1    2   24    1 o  324.463   4.3353   8.4614   0.2260   8.4423   0.3310   8.4781   0.3094  324.041   6.3568  324.741   5.9294 -0.6999817 8.692916 
1 1 1    2   24    2 o   91.093   6.6461   0.6708   0.0966   0.7070   0.1377   0.6356   0.1356   93.277   9.3123   88.342   9.7105 4.934631 13.45410 
1 1 1    2   24    3 o  372.000   4.3980   11.123   0.2629   11.010   0.3849   11.222   0.3600  370.027   6.4726  373.595   5.9962 -3.568359 8.823249 
1 1 1    2   24    4 o  432.175   4.3078   15.013   0.2992   14.702   0.4205   15.332   0.4257  427.586   6.1199  436.661   6.0670 -9.074982 8.617498 
1 1 1    2   24    5 o  163.887   5.6816   2.1598   0.1496   2.0559   0.2080   2.2715   0.2155  159.619   8.1342  168.003   7.9812 -8.383667 11.39581 
1 1 1    2   24    6 o  275.716   5.0812   6.1131   0.2251   6.5082   0.3210   5.7308   0.3158  284.380   7.0249  266.833   7.3648 17.54733 10.17795 
1 1 1    2   24    7 o  219.569   6.3462   3.8805   0.2239   3.4800   0.3388   4.1913   0.2984  207.644   10.153  228.062   8.1421 -20.41791 13.01416 
1 1 1    2   24    8 o  253.447   5.8835   5.1726   0.2396   5.4517   0.3721   4.9749   0.3132  259.826   8.9121  248.345   7.8482 11.48087 11.87517 
1 1 1    2   24    9 o  183.955   6.1954   2.7288   0.1831   2.7796   0.2561   2.6756   0.2621  185.350   8.5966  181.795   8.9705 3.555145 12.42460 
1 1 1    2   24   10 o   63.759   12.046   0.3438   0.1189   0.3684   0.1636   0.3164   0.1731   65.292   15.773   60.602   17.053 4.689869 23.22885 
1 1 1    2   24   11 o   39.519   14.403   0.1114   0.1187  -0.0282   0.1565   0.3007   0.1822   33.790   14.870   58.548   17.794 -24.75839 23.18970 
1 1 1    2   24   12 o   33.505   13.873   0.0405   0.1220   0.2120   0.1780  -0.1115   0.1676   49.900   17.705   30.743   14.250 19.15774 22.72762 
1 1 1    2   24   13 o   45.472   15.130   0.1926   0.1293   0.3402   0.1784   0.0291   0.1878   58.033   17.598   37.414   16.381 20.61916 24.04246 
1 1 1    2   24   14 o  100.114   10.571   0.9075   0.1675   1.3683   0.2407   0.4751   0.2332  120.306   12.640   61.918   20.302 58.38770 23.91559 
1 1 1    2   24   15 o   62.193   15.615   0.4367   0.1558   0.3557   0.2208   0.5171   0.2200   50.049   19.338   61.084   19.698 -11.03537 27.60354 
1 1 1    2   24   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   25    0 o  750.388   6.7050   45.283   0.8084   45.283   0.8084   45.283   0.8084  750.388   6.7050  750.388   6.7050 0.000000 0.000000 
1 1 1    2   25    1 o  379.663   5.0238   11.587   0.3065   11.472   0.4517   11.685   0.4173  377.670   7.4424  381.199   6.8120 -3.529114 10.08925 
1 1 1    2   25    2 o  365.441   4.5617   10.735   0.2679   10.860   0.3796   10.611   0.3781  367.495   6.4286  363.249   6.4765 4.245331 9.125356 
1 1 1    2   25    3 o  490.972   4.3648   19.376   0.3444   19.567   0.5025   19.207   0.4729  493.279   6.3388  488.733   6.0214 4.545685 8.742858 
1 1 1    2   25    4 o  346.013   4.5156   9.6246   0.2511   9.3323   0.3539   9.9210   0.3563  340.630   6.4644  351.217   6.3134 -10.58652 9.035931 
1 1 1    2   25    5 o  198.656   5.6263   3.1739   0.1796   3.4572   0.2409   2.8195   0.2695  207.268   7.2336  187.102   8.9625 20.16617 11.51746 
1 1 1    2   25    6 o  424.099   4.8674   14.465   0.3317   14.572   0.4723   14.361   0.4660  425.469   6.9080  422.375   6.8657 3.094208 9.739519 
1 1 1    2   25    7 o   40.207   13.865   0.1190   0.1087   0.2987   0.1551  -0.0545   0.1524   59.542   15.904   32.668   14.510 26.87420 21.52912 
1 1 1    2   25    8 o  238.736   6.0480   4.5923   0.2320   4.7491   0.3332   4.4448   0.3233  242.438   8.5522  234.537   8.5781 7.900833 12.11296 
1 1 1    2   25    9 o  144.926   6.9646   1.6968   0.1622   1.7540   0.2134   1.6186   0.2496  146.794   9.0915  140.533   11.143 6.260849 14.38161 
1 1 1    2   25   10 o  198.839   6.7998   3.2023   0.2173   3.4485   0.2969   2.9186   0.3188  205.728   8.9812  188.485   10.567 17.24329 13.86832 
1 1 1    2   25   11 o   33.411   13.354   0.0534   0.1084   0.1031   0.1507  -0.0000   0.1560   41.042   15.943   35.012   15.135 6.029724 21.98288 
1 1 1    2   25   12 o   33.678   13.774   0.0514   0.1184   0.1153   0.1644  -0.0175   0.1707   41.787   16.524   34.763   15.404 7.023304 22.59031 
1 1 1    2   25   13 o   90.721   10.564   0.7255   0.1511   0.9230   0.2119   0.5208   0.2156   99.769   13.566   70.106   18.768 29.66312 23.15729 
1 1 1    2   25   14 o   67.150   14.191   0.4525   0.1483   0.5304   0.2118   0.3776   0.2078   67.352   18.836   55.872   19.177 11.48006 26.88002 
1 1 1    2   25   15 o   38.796   15.567   0.1653   0.1479  -0.1201   0.2043   0.4801   0.2146   29.483   14.243   57.720   19.489 -28.23666 24.13924 
1 1 1    2   26    0 o  418.610   6.0642   14.098   0.4077   14.098   0.4077   14.098   0.4077  418.610   6.0642  418.610   6.0642 0.000000 0.000000 
1 1 1    2   26    1 o  187.446   5.3776   2.8249   0.1620   2.9025   0.2311   2.7498   0.2271  189.950   7.5714  184.884   7.6439 5.065872 10.75898 
1 1 1    2   26    2 o  792.539   4.5885   50.493   0.5844   49.843   0.8229   51.154   0.8301  787.238   6.5045  797.526   6.4769 -10.28809 9.179263 
1 1 1    2   26    3 o  392.720   4.8133   12.399   0.3038   12.509   0.4146   12.272   0.4463  394.358   6.5426  390.567   7.1110 3.790741 9.662883 
1 1 1    2   26    4 o  403.865   4.7773   13.114   0.3100   13.186   0.4153   13.023   0.4660  404.867   6.3833  402.293   7.2083 2.574371 9.628417 
1 1 1    2   26    5 o  620.232   5.3909   30.942   0.5373   29.991   0.7336   32.044   0.7892  610.318   7.4797  630.813   7.7854 -20.49500 10.79624 
1 1 1    2   26    6 o  280.138   5.5186   6.3148   0.2484   6.2039   0.3467   6.4319   0.3562  277.467   7.7750  282.512   7.8459 -5.044647 11.04576 
1 1 1    2   26    7 o   60.395   12.427   0.3067   0.1166   0.4041   0.1649   0.2093   0.1649   69.075   15.259   51.694   17.078 17.38107 22.90178 
1 1 1    2   26    8 o  114.824   7.2186   1.0686   0.1325   1.1721   0.1867   0.9636   0.1881  119.863   9.7795  108.381   10.950 11.48195 14.68153 
1 1 1    2   26    9 o   89.666   9.3371   0.6604   0.1326   0.7645   0.1793   0.5349   0.1969   95.941   11.881   78.899   16.078 17.04125 19.99187 
1 1 1    2   26   10 o   39.928   14.366   0.1158   0.1176   0.1157   0.1580   0.1160   0.1761   42.912   16.415   44.278   17.224 -1.365921 23.79348 
1 1 1    2   26   11 o   40.704   14.003   0.1338   0.1108   0.1784   0.1570   0.0894   0.1565   46.881   16.626   40.211   16.054 6.669903 23.11186 
1 1 1    2   26   12 o   49.305   14.828   0.2250   0.1270   0.4954   0.1806  -0.0400   0.1788   72.439   15.943   34.165   15.403 38.27443 22.16807 
1 1 1    2   26   13 o   48.418   15.513   0.2322   0.1366   0.2874   0.1970   0.1811   0.1896   52.194   18.614   44.941   17.755 7.252705 25.72406 
1 1 1    2   26   14 o   40.102   15.438   0.1546   0.1403   0.2825   0.1978   0.0252   0.1990   49.165   18.468   35.625   16.139 13.53909 24.52667 
1 1 1    2   26   15 o   44.761   16.798   0.2671   0.1636   0.3105   0.2276   0.2206   0.2353   44.800   18.778   40.664   18.047 4.135590 26.04488 
1 1 1    2   27    0 o  641.507   6.8615   33.111   0.7072   33.111   0.7072   33.111   0.7072  641.507   6.8615  641.507   6.8615 0.000000 0.000000 
1 1 1    2   27    1 o  296.902   4.8948   7.0872   0.2335   7.4253   0.3362   6.7717   0.3247  303.812   6.8855  290.131   6.9638 13.68149 9.793094 
1 1 1    2   27    2 o  326.277   4.8742   8.5592   0.2556   8.5801   0.3644   8.5390   0.3586  326.567   6.9428  325.789   6.8488 0.7778320 9.752368 
1 1 1    2   27    3 o  235.914   5.1226   4.4755   0.1942   4.6539   0.2817   4.3139   0.2681  240.471   7.2904  231.525   7.2052 8.946716 10.25011 
1 1 1    2   27    4 o   69.603   10.108   0.3988   0.1097   0.3551   0.1502   0.4489   0.1608   64.949   14.728   73.250   14.171 -8.300560 20.43861 
1 1 1    2   27    5 o  220.178   5.4868   3.9006   0.1941   3.4963   0.2646   4.3722   0.2857  208.302   7.9038  232.959   7.6330 -24.65674 10.98785 
1 1 1    2   27    6 o  166.847   7.1271   2.2435   0.1911   1.9665   0.2711   2.5170   0.2694  155.519   10.917  176.262   9.5463 -20.74323 14.50229 
1 1 1    2   27    7 o  194.455   6.0481   3.0471   0.1890   3.2226   0.2806   2.9013   0.2557  199.662   8.7446  189.491   8.3975 10.17088 12.12377 
1 1 1    2   27    8 o  236.368   5.7625   4.5057   0.2189   4.4232   0.3176   4.5803   0.3020  233.697   8.4579  237.931   7.8997 -4.233902 11.57333 
1 1 1    2   27    9 o  138.467   7.3315   1.5586   0.1626   1.5114   0.2230   1.6121   0.2375  135.583   10.312  139.952   10.639 -4.369354 14.81608 
1 1 1    2   27   10 o  111.074   8.8615   1.0178   0.1569   1.0555   0.2218   0.9800   0.2219  111.700   12.573  107.343   13.137 4.356239 18.18466 
1 1 1    2   27   11 o  101.086   11.160   0.8722   0.1783   0.5637   0.2600   1.1459   0.2449   75.799   20.743  114.498   13.573 -38.69951 24.78874 
1 1 1    2   27   12 o   94.452   10.797   0.7773   0.1609   1.0254   0.2452   0.5895   0.2133  105.180   14.924   77.321   17.569 27.85950 23.05209 
1 1 1    2   27   13 o   24.782   11.790  -0.1212   0.1285  -0.1118   0.1842  -0.1301   0.1793   30.738   14.471   29.713   14.075 1.025343 20.18719 
1 1 1    2   27   14 o   53.589   15.752   0.3152   0.1447   0.2754   0.2103   0.3509   0.1993   47.801   18.759   53.167   18.746 -5.366543 26.52018 
1 1 1    2   28    0 o   32.101   18.919   0.0955   0.1665   0.0955   0.1665   0.0955   0.1665   32.101   18.919   32.101   18.919 0.000000 0.000000 
1 1 1    2   28    1 o  326.470   5.2387   8.5713   0.2748   8.7336   0.4011   8.4277   0.3773  329.389   7.5777  323.595   7.2564 5.794159 10.49172 
1 1 1    2   28    2 o   71.078   9.3707   0.4142   0.1044   0.5144   0.1492   0.3179   0.1462   78.905   12.155   61.447   14.951 17.45837 19.26830 
1 1 1    2   28    3 o  146.996   5.8754   1.7385   0.1388   1.5918   0.1971   1.8829   0.1955  140.270   8.7863  152.685   7.9959 -12.41586 11.87998 
1 1 1    2   28    4 o   96.615   7.9336   0.7572   0.1221   0.6805   0.1726   0.8341   0.1727   90.936   12.113  101.049   10.804 -10.11252 16.23069 
1 1 1    2   28    5 o   52.431   13.589   0.2315   0.1154   0.1459   0.1606   0.3231   0.1661   46.321   16.770   61.851   16.429 -15.53022 23.47672 
1 1 1    2   28    6 o  176.422   6.2666   2.5079   0.1777   2.6195   0.2619   2.4129   0.2418  179.797   9.0948  172.597   8.7461 7.199753 12.61781 
1 1 1    2   28    7 o  134.676   6.7133   1.4637   0.1453   1.6601   0.2015   1.2509   0.2097  142.935   8.8136  123.649   10.660 19.28585 13.83131 
1 1 1    2   28    8 o   47.663   13.668   0.1918   0.1101   0.0390   0.1525   0.3581   0.1592   37.584   15.531   64.455   15.545 -26.87102 21.97415 
1 1 1    2   28    9 o  140.903   7.2085   1.6165   0.1627   1.8531   0.2212   1.3379   0.2401  150.281   9.2042  126.671   11.934 23.60993 15.07103 
1 1 1    2   28   10 o  199.398   6.6452   3.2397   0.2129   3.2752   0.3040   3.2056   0.2983  199.045   9.5047  196.963   9.4252 2.081848 13.38557 
1 1 1    2   28   11 o   58.717   14.173   0.3145   0.1322   0.5173   0.1760   0.0523   0.2002   75.186   15.094   40.635   17.346 34.55120 22.99417 
1 1 1    2   28   12 o   30.609   13.416   0.0014   0.1262   0.0103   0.1765  -0.0079   0.1806   35.683   15.744   35.184   15.701 0.4990463 22.23496 
1 1 1    2   28   13 o   51.159   14.964   0.2628   0.1308   0.3373   0.1857   0.1893   0.1843   55.596   18.111   44.793   17.568 10.80218 25.23192 
1 1 1    2   28   14 o   36.568   15.643   0.1056   0.1635   0.2989   0.2213  -0.1262   0.2424   47.781   19.087   32.422   15.626 15.35848 24.66765 
1 1 1    2   29    0 o  112.267   9.5141   1.0377   0.1688   1.0377   0.1688   1.0377   0.1688  112.267   9.5141  112.267   9.5141 0.000000 0.000000 
1 1 1    2   29    1 o  412.915   4.4684   13.710   0.2965   13.644   0.4209   13.775   0.4177  411.750   6.3614  413.733   6.2830 -1.982971 8.941094 
1 1 1    2   29    2 o  293.991   4.9691   6.9520   0.2348   7.0532   0.3450   6.8648   0.3203  295.946   7.2550  292.004   6.8267 3.941956 9.961871 
1 1 1    2   29    3 o   92.456   8.4950   0.6950   0.1248   0.6043   0.1809   0.7773   0.1724   85.306   13.657   97.431   11.216 -12.12452 17.67242 
1 1 1    2   29    4 f  357.254   4.9541   10.269   0.2844   10.183   0.4051   10.353   0.3994  355.495   7.0908  358.469   6.9339 -2.974243 9.917540 
1 1 1    2   29    5 o   34.383   13.572   0.0540   0.1107   0.0441   0.1562   0.0639   0.1569   38.611   15.809   39.973   16.033 -1.361488 22.51620 
1 1 1    2   29    6 o   64.591   12.315   0.3507   0.1232   0.4073   0.1679   0.2847   0.1812   69.150   15.496   58.467   17.736 10.68288 23.55198 
1 1 1    2   29    7 o  191.624   5.9949   2.9632   0.1846   2.8314   0.2608   3.0956   0.2614  186.872   8.6838  195.469   8.3209 -8.597046 12.02689 
1 1 1    2   29    8 o   68.783   11.180   0.3977   0.1193   0.5303   0.1691   0.2659   0.1685   78.893   13.839   55.882   17.134 23.01043 22.02480 
1 1 1    2   29    9 f  124.384   7.3943   1.2648   0.1471   1.3745   0.2094   1.1578   0.2068  128.712   10.207  117.740   11.059 10.97164 15.04955 
1 1 1    2   29   10 o   51.044   14.325   0.2327   0.1223   0.2245   0.1667   0.2422   0.1799   50.787   17.180   52.528   17.845 -1.740765 24.77137 
1 1 1    2   29   11 o   35.213   14.362   0.0628   0.1283   0.1075   0.1754   0.0114   0.1880   41.652   16.867   37.385   16.380 4.266788 23.51150 
1 1 1    2   29   12 o   72.180   12.308   0.4727   0.1376   0.4754   0.1890   0.4697   0.2009   68.824   17.148   67.585   18.126 1.238976 24.95163 
1 1 1    2   29   13 o   42.280   15.597   0.1724   0.1398   0.1175   0.1986   0.2263   0.1969   40.633   17.310   46.781   18.210 -6.147694 25.12437 
1 1 1    2   30    0 o  336.254   6.5310   9.1140   0.3526   9.1140   0.3526   9.1140   0.3526  336.254   6.5310  336.254   6.5310 0.000000 0.000000 
1 1 1    2   30    1 o  251.252   4.9389   5.0784   0.1994   4.9023   0.2767   5.2687   0.2876  246.707   6.9800  255.760   6.9980 -9.053543 9.883933 
1 1 1    2   30    2 o  447.577   4.9311   16.117   0.3547   15.735   0.5312   16.424   0.4764  441.868   7.4809  451.599   6.5648 -9.731018 9.952900 
1 1 1    2   30    3 o  195.291   5.6191   3.0701   0.1763   2.7317   0.2492   3.4099   0.2496  183.996   8.4267  205.656   7.5530 -21.66017 11.31620 
1 1 1    2   30    4 o  234.551   5.2207   4.4287   0.1968   4.3381   0.2868   4.5093   0.2705  231.881   7.6962  236.483   7.1179 -4.602463 10.48317 
1 1 1    2   30    5 o  308.740   4.9681   7.6752   0.2465   8.1538   0.3521   7.2151   0.3452  317.911   6.8917  298.999   7.1842 18.91125 9.955247 
1 1 1    2   30    6 o   58.567   12.285   0.2904   0.1119   0.3321   0.1553   0.2453   0.1614   62.257   15.567   54.361   16.790 7.895634 22.89639 
1 1 1    2   30    7 o  159.174   6.5240   2.0490   0.1669   2.0941   0.2405   2.0071   0.2317  160.102   9.3893  156.768   9.2393 3.334244 13.17285 
1 1 1    2   30    8 o  105.942   7.9144   0.9189   0.1338   0.9031   0.1869   0.9355   0.1915  104.008   11.369  105.851   11.440 -1.842804 16.12877 
1 1 1    2   30    9 o  103.383   9.1531   0.8873   0.1505   0.8594   0.2173   0.9130   0.2086   99.680   13.950  103.333   12.839 -3.653305 18.95840 
1 1 1    2   30   10 o   41.774   15.293   0.1358   0.1341   0.1185   0.1944   0.1514   0.1852   44.191   17.804   45.718   17.696 -1.527111 25.10257 
1 1 1    2   30   11 o   47.458   15.173   0.2072   0.1307   0.0818   0.1863   0.3289   0.1835   40.632   17.007   57.933   17.904 -17.30071 24.69385 
1 1 1    2   30   12 o   67.672   13.026   0.4244   0.1365   0.3486   0.1879   0.5090   0.1986   57.856   18.157   70.580   17.578 -12.72362 25.27121 
1 1 1    2   30   13 o   64.224   23.573   0.6172   0.3189   0.2199   0.5246   0.8499   0.4016   48.984   23.446   69.991   26.308 -21.00716 35.23968 
1 1 1    2   31    0 o  464.771   6.9026   17.420   0.5153   17.420   0.5153   17.420   0.5153  464.771   6.9026  464.771   6.9026 0.000000 0.000000 
1 1 1    2   31    1 o  359.086   4.9044   10.376   0.2830   10.084   0.4084   10.645   0.3925  353.699   7.1858  363.484   6.7197 -9.785645 9.838191 
1 1 1    2   31    2 o  113.932   7.1806   1.0506   0.1308   0.9080   0.1834   1.1983   0.1866  105.326   10.996  121.374   9.6471 -16.04844 14.62830 
1 1 1    2   31    3 o  172.227   5.8055   2.3893   0.1607   2.5173   0.2421   2.2885   0.2148  176.523   8.5332  168.372   7.9400 8.151062 11.65586 
1 1 1    2   31    4 o  225.548   5.7838   4.0995   0.2096   4.0581   0.3181   4.1313   0.2787  223.969   8.8383  226.169   7.6687 -2.200119 11.70149 
1 1 1    2   31    5 o  140.569   6.6862   1.5954   0.1510   1.5296   0.2197   1.6543   0.2079  136.863   10.062  142.560   9.1248 -5.696213 13.58293 
1 1 1    2   31    6 o  202.142   6.0353   3.3002   0.1960   3.2513   0.2717   3.3533   0.2832  200.145   8.4472  203.206   8.6719 -3.061035 12.10603 
1 1 1    2   31    7 o  131.267   7.2465   1.4025   0.1523   1.2056   0.2146   1.6023   0.2161  120.569   11.204  139.647   9.6893 -19.07745 14.81245 
1 1 1    2   31    8 o   34.216   13.642   0.0565   0.1129  -0.0755   0.1575   0.1959   0.1618   31.567   14.324   49.071   16.917 -17.50388 22.16623 
1 1 1    2   31    9 o   87.011   9.5639   0.6350   0.1315   0.7160   0.1863   0.5546   0.1857   90.863   13.139   78.798   15.217 12.06526 20.10493 
1 1 1    2   31   10 o   32.150   13.975   0.0015   0.1346  -0.1931   0.1958   0.1757   0.1853   30.720   14.597   47.083   17.831 -16.36283 23.04347 
1 1 1    2   31   11 o   98.099   11.162   0.8392   0.1728   1.2419   0.2514   0.4784   0.2380  117.472   13.569   67.773   20.275 49.69864 24.39617 
1 1 1    2   31   12 o   71.246   14.352   0.4882   0.1586   0.4538   0.2148   0.5295   0.2353   64.185   19.275   68.651   20.066 -4.466194 27.82416 
1 1 1    2   32    0 o  233.488   7.0175   4.4104   0.2628   4.4104   0.2628   4.4104   0.2628  233.488   7.0175  233.488   7.0175 0.000000 0.000000 
1 1 1    2   32    1 o  233.388   5.0309   4.3853   0.1887   4.3854   0.2674   4.3852   0.2662  233.156   7.1377  233.155   7.1061 0.1342773E-02 10.07191 
1 1 1    2   32    2 o  183.058   5.5139   2.6994   0.1622   2.7247   0.2267   2.6729   0.2321  183.692   7.6815  181.908   7.9407 1.783554 11.04807 
1 1 1    2   32    3 o  182.833   5.9455   2.6949   0.1747   2.8162   0.2515   2.5819   0.2428  186.591   8.3879  178.651   8.4573 7.940414 11.91141 
1 1 1    2   32    4 o   76.787   11.000   0.4895   0.1319   0.4710   0.1805   0.5108   0.1931   74.231   15.626   77.267   16.075 -3.035751 22.41792 
1 1 1    2   32    5 o  162.294   6.2673   2.1279   0.1635   2.0581   0.2196   2.2148   0.2448  158.996   8.6252  164.783   9.2833 -5.787140 12.67175 
1 1 1    2   32    6 o  186.562   6.4118   2.8172   0.1922   2.7284   0.2462   2.9556   0.3076  183.131   8.3669  189.807   10.121 -6.676102 13.13176 
1 1 1    2   32    7 o  146.595   8.0631   1.7580   0.1892   1.6372   0.2428   1.9448   0.3019  140.439   10.845  152.392   12.435 -11.95322 16.49940 
1 1 1    2   32    8 o  142.213   7.5423   1.6579   0.1718   1.5318   0.2307   1.8148   0.2573  135.328   10.695  147.226   10.953 -11.89758 15.30796 
1 1 1    2   32    9 o   43.789   14.759   0.1618   0.1230   0.3915   0.1736  -0.0700   0.1744   65.157   16.550   33.159   15.056 31.99866 22.37367 
1 1 1    2   32   10 f   95.358   10.601   0.7789   0.1597   0.6142   0.2207   0.9599   0.2314   80.367   17.578  103.530   14.288 -23.16376 22.65249 
1 1 1    2   32   11 o   41.150   15.421   0.1387   0.1378   0.0841   0.1956   0.1923   0.1941   40.896   17.290   47.153   18.154 -6.257336 25.07024 
1 1 1    2   33    0 o   37.428   19.241   0.1722   0.1476   0.1722   0.1476   0.1722   0.1476   37.428   19.241   37.428   19.241 0.000000 0.000000 
1 1 1    2   33    1 o  111.962   7.7420   1.0181   0.1384   0.9931   0.1942   1.0440   0.1974  109.938   11.146  112.771   11.035 -2.833076 15.68446 
1 1 1    2   33    2 o   90.418   8.5476   0.6679   0.1227   0.7263   0.1721   0.6076   0.1750   93.682   11.688   85.203   13.210 8.479324 17.63855 
1 1 1    2   33    3 o  134.838   6.5512   1.4686   0.1420   1.3989   0.2038   1.5342   0.1978  130.832   9.7648  137.207   9.0219 -6.375183 13.29461 
1 1 1    2   33    4 o   77.538   9.9432   0.4976   0.1210   0.5722   0.1689   0.4187   0.1736   82.415   13.197   69.631   15.866 12.78352 20.63663 
1 1 1    2   33    5 o  154.897   6.6392   1.9426   0.1653   1.8530   0.2350   2.0303   0.2324  150.310   9.7840  157.536   9.2208 -7.226593 13.44427 
1 1 1    2   33    6 o   91.306   8.6674   0.6866   0.1257   0.7778   0.1777   0.5955   0.1777   96.311   11.725   83.433   13.729 12.87814 18.05460 
1 1 1    2   33    7 o  214.701   6.0639   3.7412   0.2092   3.7269   0.3142   3.7526   0.2804  212.918   9.1842  214.168   8.1471 -1.250183 12.27703 
1 1 1    2   33    8 o   84.046   10.733   0.5982   0.1417   0.7228   0.2015   0.4763   0.1992   90.873   14.266   72.066   17.399 18.80666 22.49966 
1 1 1    2   33    9 o   60.926   14.856   0.3371   0.1441   0.4533   0.2138   0.2403   0.1952   68.941   18.783   52.451   18.546 16.48997 26.39655 
1 1 1    2   33   10 o   57.237   14.722   0.3038   0.1362   0.4642   0.1905   0.1361   0.1948   69.563   17.147   44.580   17.871 24.98354 24.76659 
1 1 1    2   33   11 o  106.061   27.514   1.4571   0.4729   2.5865   0.6923   0.4685   0.6477  132.792   32.665   61.673   28.381 71.11931 43.27208 
1 1 1    2   34    0 o   67.432   17.330   0.4430   0.1623   0.4430   0.1623   0.4430   0.1623   67.432   17.330   67.432   17.330 0.000000 0.000000 
1 1 1    2   34    1 o   81.890   8.7984   0.5503   0.1140   0.3600   0.1594   0.7494   0.1630   64.676   15.532   95.261   10.842 -30.58453 18.94163 
1 1 1    2   34    2 o   84.886   8.2023   0.5897   0.1105   0.4831   0.1544   0.7015   0.1582   75.609   13.189   92.068   10.902 -16.45902 17.11186 
1 1 1    2   34    3 o  119.818   6.9192   1.1658   0.1327   1.2448   0.1930   1.0952   0.1826  123.176   9.8343  115.465   9.9384 7.711876 13.98166 
1 1 1    2   34    4 o  148.807   6.6306   1.7931   0.1586   1.8696   0.2338   1.7279   0.2158  150.993   9.6846  145.250   9.2939 5.742798 13.42263 
1 1 1    2   34    5 o   47.008   13.944   0.1881   0.1129   0.2066   0.1634   0.1712   0.1562   50.385   17.009   47.110   16.597 3.275398 23.76450 
1 1 1    2   34    6 o  152.847   6.5707   1.8976   0.1614   2.3619   0.2428   1.5302   0.2160  169.523   8.9447  135.969   9.9554 33.55414 13.38349 
1 1 1    2   34    7 o   43.217   14.343   0.1545   0.1163   0.3034   0.1729   0.0317   0.1571   58.169   17.257   36.847   15.530 21.32206 23.21598 
1 1 1    2   34    8 o   38.512   13.974   0.1110   0.1116   0.2534   0.1636  -0.0128   0.1526   53.319   16.966   33.690   14.758 19.62891 22.48634 
1 1 1    2   34    9 o   35.727   14.212   0.0722   0.1222  -0.0226   0.1704   0.1726   0.1754   34.661   15.373   46.618   17.415 -11.95725 23.22902 
1 1 1    2   34   10 o   78.112   13.105   0.5508   0.1587   0.8122   0.2269   0.3007   0.2219   93.105   15.728   55.344   19.755 37.76046 25.25091 
1 1 1    2   35    0 o  130.782   9.3275   1.4186   0.1937   1.4186   0.1937   1.4186   0.1937  130.782   9.3275  130.782   9.3275 0.000000 0.000000 
1 1 1    2   35    1 o   64.647   10.247   0.3494   0.1029   0.2467   0.1452   0.4532   0.1459   53.781   15.772   73.134   12.884 -19.35374 20.36548 
1 1 1    2   35    2 o  278.328   5.0377   6.2513   0.2253   5.8904   0.3239   6.5898   0.3137  269.476   7.4795  285.246   6.8426 -15.76941 10.13729 
1 1 1    2   35    3 o  199.343   5.6071   3.2116   0.1796   2.9928   0.2647   3.3982   0.2445  191.682   8.5945  204.601   7.4366 -12.91988 11.36524 
1 1 1    2   35    4 o   71.723   10.162   0.4300   0.1139   0.3867   0.1663   0.4682   0.1562   66.411   15.809   73.856   13.664 -7.444984 20.89624 
1 1 1    2   35    5 o  108.238   8.4817   0.9631   0.1463   1.0513   0.2156   0.8876   0.1993  111.826   12.193  102.599   12.336 9.227821 17.34540 
1 1 1    2   35    6 o   79.373   10.233   0.5286   0.1275   0.5130   0.1870   0.5421   0.1743   76.122   15.802   78.924   14.266 -2.801079 21.28892 
1 1 1    2   35    7 f   49.675   14.453   0.2167   0.1223   0.1561   0.1728   0.2775   0.1732   46.173   17.278   55.823   17.415 -9.650360 24.53139 
1 1 1    2   35    8 o   83.689   10.929   0.5971   0.1435   0.5376   0.2020   0.6576   0.2038   76.482   16.887   85.665   15.369 -9.183243 22.83334 
1 1 1    2   35    9 o   49.766   14.987   0.2268   0.1297   0.1501   0.1824   0.3052   0.1845   44.995   17.521   56.599   18.019 -11.60453 25.13344 
1 1 1    2   36    0 o   39.381   19.470   0.2002   0.1480   0.2002   0.1480   0.2002   0.1480   39.381   19.470   39.381   19.470 0.000000 0.000000 
1 1 1    2   36    1 o  183.031   5.7064   2.7082   0.1678   2.6940   0.2400   2.7218   0.2348  181.960   8.2071  182.958   7.9870 -0.9973602 11.45201 
1 1 1    2   36    2 o  156.142   6.2760   1.9741   0.1575   1.8553   0.2235   2.0912   0.2219  150.411   9.2938  159.926   8.6659 -9.515335 12.70721 
1 1 1    2   36    3 o   97.789   8.2287   0.7846   0.1281   0.7067   0.1855   0.8556   0.1771   91.356   13.003  101.341   11.056 -9.984612 17.06775 
1 1 1    2   36    4 o   81.672   9.3209   0.5533   0.1201   0.5005   0.1768   0.5985   0.1638   75.812   15.044   83.993   12.514 -8.181023 19.56861 
1 1 1    2   36    5 o   62.544   12.371   0.3368   0.1199   0.4964   0.1834   0.2176   0.1585   75.058   15.712   50.845   16.741 24.21369 22.95921 
1 1 1    2   36    6 o   48.592   14.165   0.2055   0.1174   0.0908   0.1615   0.3339   0.1709   41.021   16.331   60.974   16.872 -19.95254 23.48134 
1 1 1    2   36    7 f   51.731   14.020   0.2374   0.1195   0.3624   0.1703   0.1165   0.1676   63.069   16.586   42.880   16.769 20.18896 23.58553 
1 1 1    2   36    8 o   47.585   16.321   0.1964   0.1505   0.3965   0.2020  -0.0532   0.2256   64.412   18.527   38.319   17.287 26.09330 25.33940 
1 1 1    2   37    0 o  181.919   8.6294   2.7334   0.2510   2.7334   0.2510   2.7334   0.2510  181.919   8.6294  181.919   8.6294 0.000000 0.000000 
1 1 1    2   37    1 o   71.185   9.8970   0.4228   0.1102   0.3652   0.1575   0.4779   0.1541   64.643   15.382   74.770   13.317 -10.12729 20.34549 
1 1 1    2   37    2 o   82.936   8.8600   0.5679   0.1163   0.4697   0.1678   0.6585   0.1612   73.632   14.696   88.588   11.604 -14.95636 18.72486 
1 1 1    2   37    3 o   36.880   13.838   0.0885   0.1110   0.0995   0.1572   0.0776   0.1567   41.635   16.254   40.087   16.044 1.548912 22.83894 
1 1 1    2   37    4 o  127.040   7.1537   1.3168   0.1454   1.4214   0.2160   1.2301   0.1967  130.941   10.349  121.832   10.141 9.108536 14.48965 
1 1 1    2   37    5 o   45.402   14.738   0.1725   0.1230  -0.0144   0.1710   0.3731   0.1771   35.873   15.670   64.501   16.888 -28.62782 23.03833 
1 1 1    2   37    6 o   84.392   9.9679   0.5978   0.1326   0.6398   0.1929   0.5602   0.1825   85.405   14.576   79.703   14.796 5.701218 20.76939 
1 1 1    2   37    7 o   40.207   17.884  -0.0250   0.2323   0.0992   0.2795  -0.3025   0.4178   48.580   20.609   45.137   21.412 3.442947 29.71863 
1 1 1    2   38    0 o  190.773   8.3442   3.0056   0.2547   3.0056   0.2547   3.0056   0.2547  190.773   8.3442  190.773   8.3442 0.000000 0.000000 
1 1 1    2   38    1 o  109.731   7.5235   0.9837   0.1319   1.0630   0.1940   0.9156   0.1798  113.127   10.803  104.918   10.818 8.209053 15.28842 
1 1 1    2   38    2 o   54.569   12.772   0.2574   0.1100   0.2375   0.1571   0.2766   0.1541   52.751   16.607   56.275   16.180 -3.523865 23.18583 
1 1 1    2   38    3 f   94.412   9.0796   0.7367   0.1361   0.9837   0.1975   0.5136   0.1877  108.373   11.515   76.453   15.802 31.92032 19.55268 
1 1 1    2   38    4 o  103.799   8.0298   0.8857   0.1329   0.8957   0.1938   0.8768   0.1826  103.022   11.928  102.161   11.310 0.8607330 16.43807 
1 1 1    2   38    5 o  131.053   8.2625   1.4145   0.1731   1.5965   0.2538   1.2563   0.2367  137.684   11.580  121.691   12.272 15.99315 16.87293 
1 1 1    2   38    6 f   80.706   31.113   0.7199   0.5706   0.7199   0.5706   0.0000   0.0000   80.706   31.113  ?   ?  0.000000 31.11346 
1 1 1    2   39    0 o   33.624   19.107   0.1480   0.1605   0.1480   0.1605   0.1480   0.1605   33.624   19.107   33.624   19.107 0.000000 0.000000 
1 1 1    2   39    1 o   84.634   9.1390   0.5936   0.1223   0.4603   0.1731   0.7266   0.1729   72.419   15.352   92.841   11.857 -20.42211 19.39779 
1 1 1    2   39    2 o  136.673   7.2208   1.5251   0.1580   1.4670   0.2312   1.5759   0.2165  132.687   10.942  138.023   9.8239 -5.336060 14.70485 
1 1 1    2   39    3 o   90.951   11.442   0.6985   0.1635   0.5575   0.2060   0.9390   0.2690   78.989   16.746  103.077   16.818 -24.08857 23.73327 
1 1 1    2   39    4 o   71.795   29.153   0.4317   0.5256   0.4317   0.5256   0.0000   0.0000   71.795   29.153  ?   ?  0.000000 29.15264 
1 1 1    3    1    2 o  559.578   3.1422   25.161   0.2826   25.285   0.4003   25.037   0.3988  560.950   4.4411  558.186   4.4465 2.763794 6.284460 
1 1 1    3    1    3 o  631.558   3.7033   32.051   0.3758   32.257   0.5432   31.862   0.5206  633.560   5.3349  629.671   5.1451 3.889160 7.411687 
1 1 1    3    1    4 o  485.233   3.8656   18.920   0.3014   18.911   0.4355   18.928   0.4176  485.092   5.5862  485.325   5.3550 -0.2322083 7.738372 
1 1 1    3    1    5 o  278.420   3.4520   6.2290   0.1544   6.2876   0.2193   6.1713   0.2175  279.716   4.8794  277.117   4.8847 2.599152 6.904271 
1 1 1    3    1    6 o  176.032   3.7076   2.4902   0.1049   2.5189   0.1490   2.4619   0.1476  177.033   5.2388  175.018   5.2487 2.014923 7.415779 
1 1 1    3    1    7 o  116.306   5.2490   1.0876   0.0981   1.0269   0.1242   1.1883   0.1600  112.780   6.8847  121.237   8.2631 -8.456970 10.75534 
1 1 1    3    1    8 o  194.583   4.5128   3.0443   0.1411   2.9183   0.2055   3.1568   0.1941  190.434   6.7144  198.089   6.0985 -7.655533 9.070517 
1 1 1    3    1    9 o  372.852   4.1259   11.176   0.2472   11.176   0.3505   11.176   0.3488  372.743   5.8508  372.758   5.8224 -0.1489258E-01 8.254207 
1 1 1    3    1   10 o  115.661   5.4091   1.0759   0.1005   1.0114   0.1413   1.1419   0.1431  111.808   7.9142  118.872   7.5299 -7.064384 10.92400 
1 1 1    3    1   11 o  370.392   4.5206   11.031   0.2691   11.162   0.3829   10.904   0.3782  372.444   6.3978  368.104   6.3933 4.340912 9.044657 
1 1 1    3    1   12 o   81.603   7.7647   0.5415   0.1006   0.7017   0.1459   0.3964   0.1389   92.695   9.9519   68.837   13.031 23.85795 16.39622 
1 1 1    3    1   13 o  195.673   5.7226   3.0843   0.1799   3.0868   0.2560   3.0818   0.2530  195.498   8.1498  195.351   8.0577 0.1470032 11.46063 
1 1 1    3    1   14 o  232.143   7.3999   4.3633   0.2761   4.1387   0.3409   4.7910   0.4704  225.559   9.4061  241.404   12.165 -15.84529 15.37699 
1 1 1    3    1   15 o   44.727   16.576   0.1454   0.1583   0.5146   0.4726   0.0987   0.1680   75.039   28.465   42.073   16.685 32.96642 32.99407 
1 1 1    3    1   16 o  107.605   9.0981   0.9806   0.1559   0.8099   0.2277   1.1311   0.2138   93.165   15.771  113.643   11.882 -20.47838 19.74588 
1 1 1    3    1   17 o   27.721   12.637  -0.0216   0.1244  -0.1213   0.1883   0.0557   0.1658   29.503   14.101   34.602   15.264 -5.098984 20.78029 
1 1 1    3    1   18 o   33.819   14.179   0.1530   0.1298   0.1782   0.1893   0.1306   0.1783   34.347   15.630   32.507   14.934 1.839836 21.61763 
1 1 1    3    1   19 o   29.906   13.584   0.2041   0.1422   0.1539   0.2112   0.2457   0.1923   26.748   13.237   29.182   14.027 -2.433449 19.28699 
1 1 1    3    1   20 o   19.639   9.9095   0.0459   0.1475   0.0830   0.2239   0.0175   0.1960   20.100   10.317   19.499   9.9834 0.6009140 14.35667 
1 1 1    3    2    2 o  137.082   3.0849   1.5099   0.0680   1.5177   0.0962   1.5022   0.0960  137.430   4.3579  136.729   4.3677 0.7007904 6.169964 
1 1 1    3    2    3 o  1117.25   4.3009  100.305   0.7722  100.388   1.0866  100.221   1.0976  1117.66   6.0497  1116.73   6.1163 0.9279785 8.602790 
1 1 1    3    2    4 o  831.648   4.1126   55.578   0.5496   55.214   0.7855   55.927   0.7693  828.884   5.8972  834.217   5.7388 -5.333496 8.228691 
1 1 1    3    2    5 o  655.930   3.5586   34.573   0.3751   34.478   0.5307   34.667   0.5303  655.003   5.0417  656.798   5.0240 -1.794556 7.117514 
1 1 1    3    2    6 o  285.287   3.6035   6.5405   0.1652   6.2811   0.2320   6.8071   0.2353  279.551   5.1651  291.024   5.0305 -11.47281 7.210042 
1 1 1    3    2    7 o  139.422   4.7257   1.5627   0.1059   1.5669   0.1422   1.5575   0.1586  139.579   6.3405  138.958   7.1257 0.6203308 9.538220 
1 1 1    3    2    8 o  185.011   4.3419   2.7520   0.1291   2.6888   0.1857   2.8110   0.1795  182.812   6.3224  186.933   5.9767 -4.120575 8.700241 
1 1 1    3    2    9 o  306.238   4.1771   7.5394   0.2056   7.5731   0.2920   7.5063   0.2894  306.838   5.9222  305.483   5.8956 1.354889 8.356494 
1 1 1    3    2   10 f  412.688   4.4509   13.693   0.2952   13.254   0.4272   14.093   0.4084  405.882   6.5492  418.571   6.0710 -12.68851 8.930200 
1 1 1    3    2   11 o  129.390   5.6050   1.3467   0.1165   1.3414   0.1666   1.3519   0.1631  128.800   8.0883  129.324   7.8872 -0.5246735 11.29726 
1 1 1    3    2   12 f  296.519   4.9839   7.0735   0.2375   7.1972   0.3430   6.9596   0.3291  298.902   7.1405  293.945   6.9681 4.956909 9.977030 
1 1 1    3    2   13 o  208.293   5.8138   3.4954   0.1946   3.1865   0.2759   3.8010   0.2745  198.555   8.6481  216.968   7.8725 -18.41251 11.69473 
1 1 1    3    2   14 o   52.338   16.090   0.2294   0.1485   0.2603   0.1852   0.1739   0.2483   56.082   18.072   53.243   20.525 2.839470 27.34715 
1 1 1    3    2   15 o  117.336   10.071   1.1466   0.1881   1.0842   0.3553   1.1708   0.2216  107.961   21.237  117.790   11.871 -9.829155 24.32951 
1 1 1    3    2   16 o  103.051   9.3091   0.9029   0.1525   0.9309   0.2260   0.8795   0.2067  101.072   14.311   98.959   13.335 2.113129 19.56095 
1 1 1    3    2   17 o   94.927   10.518   0.8334   0.1578   0.6762   0.2270   0.9801   0.2194   74.887   18.872   97.859   14.378 -22.97198 23.72482 
1 1 1    3    2   18 o   23.990   11.482  -0.0434   0.1257  -0.1052   0.1894   0.0053   0.1681   25.959   12.788   27.823   13.305 -1.863049 18.45443 
1 1 1    3    2   19 f   25.991   12.274   0.1051   0.1344   0.0306   0.1983   0.1686   0.1829   24.515   12.245   27.373   13.284 -2.858009 18.06669 
1 1 1    3    2   20 o   22.911   11.299   0.2228   0.1492   0.1566   0.2150   0.2843   0.2073   20.633   10.555   22.066   11.202 -1.432995 15.39121 
1 1 1    3    3    0 o  351.400   5.0171   9.9283   0.2832   9.9283   0.2832   9.9283   0.2832  351.400   5.0171  351.400   5.0171 0.000000 0.000000 
1 1 1    3    3    1 o  243.573   3.0051   4.7672   0.1176   4.8652   0.1669   4.6705   0.1658  246.060   4.2220  241.087   4.2784 4.973618 6.010771 
1 1 1    3    3    2 o  933.375   3.6453   70.004   0.5468   70.743   0.7787   69.285   0.7679  938.261   5.1647  928.540   5.1462 9.720886 7.290896 
1 1 1    3    3    3 o  521.156   3.4190   21.824   0.2863   21.960   0.4037   21.688   0.4062  522.754   4.8058  519.503   4.8656 3.251160 6.838822 
1 1 1    3    3    4 o  234.345   3.6361   4.4129   0.1369   4.3518   0.1952   4.4720   0.1921  232.709   5.2211  235.902   5.0670 -3.192749 7.275638 
1 1 1    3    3    5 o  665.264   3.5633   35.564   0.3809   35.179   0.5359   35.957   0.5416  661.622   5.0402  668.904   5.0389 -7.281433 7.127003 
1 1 1    3    3    6 o  397.373   3.5891   12.690   0.2292   12.365   0.3222   13.023   0.3261  392.221   5.1111  402.520   5.0420 -10.29938 7.179480 
1 1 1    3    3    7 o  463.705   4.1281   17.285   0.3076   17.004   0.4238   17.598   0.4472  459.826   5.7349  467.772   5.9495 -7.945892 8.263545 
1 1 1    3    3    8 o  231.277   4.2312   4.3003   0.1573   4.0383   0.2249   4.5508   0.2200  224.046   6.2467  237.862   5.7545 -13.81618 8.493276 
1 1 1    3    3    9 o  163.732   4.5703   2.1554   0.1203   2.1962   0.1708   2.1153   0.1693  165.222   6.4323  162.149   6.4992 3.072800 9.144061 
1 1 1    3    3   10 o  271.213   4.4861   5.9139   0.1955   5.7148   0.2755   6.1159   0.2775  266.522   6.4321  275.726   6.2639 -9.204559 8.978207 
1 1 1    3    3   11 o  358.824   4.5580   10.353   0.2628   10.154   0.3715   10.553   0.3719  355.215   6.5085  362.130   6.3901 -6.914978 9.121090 
1 1 1    3    3   12 o  427.550   4.8429   14.705   0.3327   14.316   0.4695   15.098   0.4716  421.586   6.9303  432.972   6.7781 -11.38623 9.693954 
1 1 1    3    3   13 o  371.353   5.2185   11.105   0.3114   10.553   0.4488   11.617   0.4325  361.535   7.7247  379.471   7.0922 -17.93616 10.48662 
1 1 1    3    3   14 o   58.493   16.467   0.2942   0.1614   0.2827   0.1916   0.3221   0.2990   58.032   18.351   64.231   22.930 -6.199608 29.36885 
1 1 1    3    3   15 o   36.387   14.991   0.0485   0.1415  -0.3671   0.2542   0.2351   0.1704   32.526   15.756   52.331   17.363 -19.80501 23.44616 
1 1 1    3    3   16 o   41.194   14.921   0.1422   0.1271   0.0855   0.1918   0.1867   0.1698   41.013   17.218   46.333   17.168 -5.320271 24.31441 
1 1 1    3    3   17 o   59.976   14.523   0.3804   0.1385   0.2899   0.2041   0.4576   0.1885   48.046   18.585   61.560   17.949 -13.51409 25.83751 
1 1 1    3    3   18 o   26.233   12.269   0.0137   0.1288  -0.0358   0.1904   0.0554   0.1748   27.421   13.363   29.454   13.936 -2.033556 19.30754 
1 1 1    3    3   19 o   42.025   15.643   0.3968   0.1413   0.3915   0.2029   0.4018   0.1969   32.886   15.387   33.736   15.569 -0.8506470 21.88999 
1 1 1    3    3   20 o   21.089   10.550   0.1460   0.1498   0.2475   0.2222   0.0616   0.2027   21.209   10.841   19.656   10.071 1.552958 14.79645 
1 1 1    3    4    0 o  864.224   5.2711   60.022   0.7320   60.022   0.7320   60.022   0.7320  864.224   5.2711  864.224   5.2711 0.000000 0.000000 
1 1 1    3    4    1 o  407.039   3.1020   13.313   0.2029   13.184   0.2863   13.443   0.2875  405.051   4.3992  409.016   4.3748 -3.965393 6.204152 
1 1 1    3    4    2 o  518.679   3.9193   21.618   0.3267   21.712   0.4608   21.523   0.4631  519.785   5.5172  517.520   5.5690 2.264771 7.839232 
1 1 1    3    4    3 o  774.766   3.7981   48.234   0.4729   48.401   0.6657   48.064   0.6718  776.076   5.3382  773.372   5.4056 2.704529 7.597154 
1 1 1    3    4    4 o  1258.55   4.1661  127.283   0.8426  126.919   1.1941  127.643   1.1891  1256.69   5.9128  1260.27   5.8714 -3.580811 8.332767 
1 1 1    3    4    5 o  594.833   3.5330   28.432   0.3377   28.592   0.4781   28.274   0.4771  596.469   4.9878  593.141   5.0055 3.328186 7.066350 
1 1 1    3    4    6 o  213.416   3.6541   3.6603   0.1253   3.5018   0.1755   3.8253   0.1790  208.721   5.2322  218.153   5.1065 -9.431961 7.311109 
1 1 1    3    4    7 o  362.210   4.1710   10.547   0.2428   10.780   0.3611   10.354   0.3279  366.093   6.1387  358.815   5.6872 7.277771 8.368295 
1 1 1    3    4    8 o  201.727   4.3244   3.2716   0.1402   3.4636   0.2058   3.1055   0.1915  207.498   6.1726  196.485   6.0635 11.01364 8.652590 
1 1 1    3    4    9 o  210.494   4.3749   3.5621   0.1480   3.5482   0.2110   3.5756   0.2076  210.019   6.2521  210.835   6.1274 -0.8162384 8.754055 
1 1 1    3    4   10 o  307.239   4.4088   7.5891   0.2177   7.3856   0.3086   7.7907   0.3071  302.995   6.3377  311.205   6.1408 -8.209991 8.824701 
1 1 1    3    4   11 o  344.140   5.0969   9.5252   0.2819   9.5658   0.4182   9.4914   0.3816  344.673   7.5509  343.389   6.9144 1.283569 10.23839 
1 1 1    3    4   12 o  644.843   4.6931   33.450   0.4863   33.509   0.6929   33.392   0.6827  645.034   6.6848  643.922   6.5978 1.112671 9.392385 
1 1 1    3    4   13 o  298.554   5.3004   7.1787   0.2543   6.3606   0.3548   8.0433   0.3647  280.633   7.8666  315.713   7.1886 -35.07968 10.65648 
1 1 1    3    4   14 o  217.590   8.1562   3.8433   0.2852   4.1213   0.3482   3.2771   0.4970  224.870   9.6368  197.631   15.780 27.23892 18.49004 
1 1 1    3    4   15 o  231.314   9.7587   4.4271   0.3627   3.8307   0.4240   6.0560   0.7007  212.946   12.444  262.969   16.668 -50.02330 20.80063 
1 1 1    3    4   16 o  135.772   8.1509   1.5479   0.1770   1.4099   0.2705   1.6511   0.2341  124.800   13.717  138.207   10.620 -13.40756 17.34762 
1 1 1    3    4   17 o   23.642   11.299  -0.1045   0.1209   0.1301   0.1898  -0.2644   0.1567   38.687   16.707   22.923   11.355 15.76346 20.20078 
1 1 1    3    4   18 o   25.057   12.051  -0.0362   0.1424  -0.0976   0.2123   0.0139   0.1919   26.763   13.250   28.524   13.786 -1.760618 19.12086 
1 1 1    3    4   19 o   27.627   12.920   0.1541   0.1427  -0.0688   0.2159   0.3270   0.1902   23.256   11.765   31.549   14.806 -8.293213 18.91067 
1 1 1    3    4   20 o   19.560   10.183   0.1227   0.5687   0.1227   0.5687   0.0000   0.0000   19.560   10.183  ?   ?  0.000000 10.18300 
1 1 1    3    5    0 o  335.322   5.5888   9.0427   0.3010   9.0427   0.3010   9.0427   0.3010  335.322   5.5888  335.322   5.5888 0.000000 0.000000 
1 1 1    3    5    1 o  1126.74   4.4609  102.017   0.8077  103.053   1.1492  101.006   1.1355  1132.40   6.3151  1121.09   6.3028 11.30188 8.922173 
1 1 1    3    5    2 o  991.376   3.6145   78.974   0.5758   79.589   0.8180   78.370   0.8108  995.196   5.1147  987.546   5.1090 7.650635 7.229264 
1 1 1    3    5    3 o  1734.44   5.9073  241.757   1.6465  242.637   2.3307  240.880   2.3263  1737.44   8.3477  1731.14   8.3621 6.304321 11.81562 
1 1 1    3    5    4 o  805.348   3.7513   52.118   0.4855   51.363   0.6854   52.878   0.6878  799.459   5.3348  811.167   5.2764 -11.70740 7.503358 
1 1 1    3    5    5 o  264.730   3.6110   5.6317   0.1536   5.7414   0.2104   5.5064   0.2248  267.284   4.8984  261.752   5.3449 5.531830 7.249987 
1 1 1    3    5    6 o  612.405   3.7629   30.142   0.3703   30.098   0.5128   30.189   0.5353  611.894   5.2153  612.807   5.4359 -0.9125366 7.533195 
1 1 1    3    5    7 o  163.463   4.1575   2.1480   0.1092   1.9204   0.1508   2.3994   0.1584  154.515   6.0718  172.723   5.7072 -18.20760 8.332970 
1 1 1    3    5    8 o  436.092   4.1184   15.288   0.2886   15.448   0.4189   15.144   0.3982  438.238   5.9476  433.931   5.7111 4.307465 8.245651 
1 1 1    3    5    9 o  285.471   4.3905   6.5516   0.2014   6.5424   0.3007   6.5591   0.2712  285.172   6.5627  285.570   5.9100 -0.3977051 8.831592 
1 1 1    3    5   10 o  161.552   5.6748   2.0991   0.1473   2.0143   0.2116   2.1788   0.2053  157.947   8.3651  164.523   7.7641 -6.575684 11.41304 
1 1 1    3    5   11 o  684.745   5.3167   37.714   0.5850   37.183   0.9164   38.080   0.7601  679.363   8.3944  687.808   6.8766 -8.445190 10.85141 
1 1 1    3    5   12 o  160.464   5.7784   2.0726   0.1490   1.8812   0.2121   2.2592   0.2094  152.456   8.6933  167.408   7.7828 -14.95195 11.66813 
1 1 1    3    5   13 o   99.200   8.4681   0.8013   0.1337   0.5115   0.1850   1.1179   0.1934   77.706   15.362  116.957   10.399 -39.25163 18.55063 
1 1 1    3    5   14 o  151.989   8.2284   1.8819   0.2002   1.5678   0.2555   2.3815   0.3223  137.712   11.656  169.833   11.884 -32.12064 16.64565 
1 1 1    3    5   15 o   36.141   14.466   0.0657   0.1274  -0.1182   0.1860   0.2284   0.1749   32.747   15.119   51.720   17.597 -18.97344 23.19979 
1 1 1    3    5   16 o   83.015   10.791   0.6035   0.1406   0.6183   0.2113   0.5919   0.1882   79.450   17.059   79.035   15.374 0.4152527 22.96494 
1 1 1    3    5   17 o   34.558   14.299   0.0990   0.1295   0.2280   0.1882  -0.0173   0.1786   43.686   17.547   31.587   14.665 12.09896 22.86795 
1 1 1    3    5   18 o   30.521   13.844   0.1075   0.1470   0.2557   0.2140  -0.0249   0.2023   35.687   16.382   27.697   13.557 7.989580 21.26366 
1 1 1    3    5   19 o   26.436   12.643   0.1266   0.1518  -0.0333   0.2085   0.3072   0.2216   23.552   11.871   29.421   14.355 -5.869003 18.62760 
1 1 1    3    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6    0 o  314.468   6.5920   7.9571   0.3328   7.9571   0.3328   7.9571   0.3328  314.468   6.5920  314.468   6.5920 0.000000 0.000000 
1 1 1    3    6    1 o  1152.70   4.0360  106.770   0.7476  106.125   1.0839  107.355   1.0326  1149.17   5.8691  1155.81   5.5593 -6.646729 8.084117 
1 1 1    3    6    2 o  729.460   3.7716   42.758   0.4421   43.307   0.6687   42.331   0.5893  734.101   5.6688  725.791   5.0524 8.309937 7.593522 
1 1 1    3    6    3 o  711.896   3.6455   40.724   0.4170   40.762   0.5846   40.684   0.5951  712.203   5.1082  711.526   5.2045 0.6774292 7.292527 
1 1 1    3    6    4 o  453.519   3.5781   16.528   0.2608   16.325   0.3699   16.728   0.3677  450.711   5.1070  456.239   5.0152 -5.527222 7.157729 
1 1 1    3    6    5 o  418.620   3.5915   14.082   0.2416   13.841   0.3459   14.312   0.3376  414.991   5.1869  421.993   4.9785 -7.001587 7.189548 
1 1 1    3    6    6 o  311.845   4.2205   7.8165   0.2115   7.6935   0.2938   7.9488   0.3047  309.328   5.9113  314.414   6.0301 -5.086334 8.444264 
1 1 1    3    6    7 o  529.425   4.4032   22.534   0.3746   22.398   0.5392   22.662   0.5208  527.651   6.3593  530.778   6.1061 -3.126465 8.816201 
1 1 1    3    6    8 o  180.981   4.4541   2.6333   0.1295   2.6289   0.1875   2.6373   0.1792  180.773   6.4553  181.073   6.1571 -0.3002319 8.920782 
1 1 1    3    6    9 o   73.413   6.5165   0.4370   0.0761   0.4203   0.1083   0.4532   0.1069   71.591   9.6562   74.461   9.1280 -2.869797 13.28773 
1 1 1    3    6   10 o  290.424   5.1741   6.7827   0.2415   6.4331   0.3243   7.2175   0.3617  282.739   7.1380  299.454   7.5172 -16.71561 10.36629 
1 1 1    3    6   11 o  130.904   7.1881   1.3837   0.1506   1.4744   0.2479   1.3306   0.1897  134.628   11.569  128.144   9.2736 6.483963 14.82705 
1 1 1    3    6   12 o   84.075   8.8717   0.5767   0.1181   0.5476   0.1605   0.6110   0.1742   81.248   12.710   85.850   13.040 -4.602730 18.20933 
1 1 1    3    6   13 o  142.335   7.2776   1.6398   0.1659   1.7050   0.2270   1.5651   0.2430  144.717   9.8210  138.384   11.019 6.333038 14.76064 
1 1 1    3    6   14 o  212.725   6.9248   3.6660   0.2367   3.6250   0.3133   3.7205   0.3614  210.857   9.2458  213.152   10.550 -2.294357 14.02841 
1 1 1    3    6   15 o   76.962   11.478   0.5066   0.1376   0.3945   0.1953   0.6169   0.1939   65.386   18.015   83.466   15.007 -18.07967 23.44678 
1 1 1    3    6   16 o   56.265   14.256   0.3002   0.1291   0.1819   0.1909   0.3999   0.1752   46.080   17.931   63.343   16.896 -17.26305 24.63701 
1 1 1    3    6   17 f   62.166   14.526   0.4189   0.1425   0.5004   0.2029   0.3397   0.2002   61.659   18.785   49.956   18.614 11.70338 26.44502 
1 1 1    3    6   18 o   22.363   11.044  -0.1306   0.1443  -0.1293   0.2302  -0.1314   0.1853   26.447   13.208   24.648   12.233 1.799425 18.00239 
1 1 1    3    6   19 o   24.467   11.803   0.0674   0.1390  -0.0772   0.1982   0.2073   0.1950   22.649   11.436   27.747   13.522 -5.097618 17.70952 
1 1 1    3    7    0 o  177.568   5.4465   2.5408   0.1551   2.5408   0.1551   2.5408   0.1551  177.568   5.4465  177.568   5.4465 0.000000 0.000000 
1 1 1    3    7    1 o  2014.51   5.3012  326.121   1.7162  328.552   2.4544  323.795   2.4005  2021.86   7.5542  2007.18   7.4421 14.68274 10.60430 
1 1 1    3    7    2 o  1823.55   5.0654  267.223   1.4844  267.567   2.1027  266.880   2.0958  1824.61   7.1712  1822.26   7.1569 2.342773 10.13150 
1 1 1    3    7    3 o  836.309   3.7768   56.202   0.5076   55.452   0.7055   57.006   0.7308  830.681   5.2850  842.235   5.3998 -11.55396 7.555710 
1 1 1    3    7    4 o  804.530   4.0080   52.014   0.5182   52.435   0.7039   51.516   0.7656  807.740   5.4231  800.611   5.9507 7.128723 8.051135 
1 1 1    3    7    5 o   51.290   5.6629   0.2140   0.0459   0.2320   0.0610   0.1906   0.0697   53.217   7.3267   47.851   9.3977 5.365414 11.91624 
1 1 1    3    7    6 o  481.396   4.5121   18.629   0.3491   18.510   0.4589   18.792   0.5377  479.774   5.9523  483.343   6.9221 -3.568817 9.129368 
1 1 1    3    7    7 o  187.065   4.6843   2.8135   0.1408   2.6216   0.1991   3.0055   0.1992  180.509   6.8634  193.290   6.4129 -12.78156 9.393139 
1 1 1    3    7    8 o  145.239   4.9401   1.6961   0.1153   1.7015   0.1610   1.6903   0.1653  145.426   6.8872  144.941   7.0948 0.4856415 9.887873 
1 1 1    3    7    9 o  319.435   4.4293   8.2031   0.2274   8.3109   0.3094   8.0765   0.3353  321.456   5.9887  316.860   6.5848 4.596100 8.900791 
1 1 1    3    7   10 o   88.435   8.1470   0.6350   0.1145   0.6146   0.1422   0.6726   0.1931   86.698   10.412   90.222   13.751 -3.524689 17.24826 
1 1 1    3    7   11 o  350.331   5.6349   9.8738   0.3172   9.5336   0.4201   10.325   0.4840  344.068   7.5973  357.978   8.4127 -13.91010 11.33548 
1 1 1    3    7   12 o  250.430   5.2353   5.0471   0.2107   5.1578   0.3006   4.9402   0.2954  252.964   7.3954  247.567   7.4241 5.396393 10.47901 
1 1 1    3    7   13 o  163.346   6.6504   2.1529   0.1746   1.8112   0.2448   2.5067   0.2491  149.044   10.282  175.758   8.8461 -26.71428 13.56369 
1 1 1    3    7   14 o  174.409   7.0546   2.4664   0.1977   2.4646   0.2706   2.4684   0.2896  173.377   9.7509  173.252   10.452 0.1250153 14.29450 
1 1 1    3    7   15 o  137.061   7.7486   1.5467   0.1700   1.4368   0.2395   1.6583   0.2412  130.175   11.570  140.386   10.776 -10.21100 15.81077 
1 1 1    3    7   16 o  131.087   7.8440   1.4478   0.1645   1.2973   0.2365   1.5887   0.2289  119.967   12.450  134.766   10.656 -14.79939 16.38735 
1 1 1    3    7   17 o   30.676   13.609   0.0393   0.1337  -0.0024   0.1850   0.0848   0.1934   31.927   14.857   35.636   16.047 -3.708624 21.86883 
1 1 1    3    7   18 o   33.001   14.840   0.1760   0.1647   0.1473   0.2599   0.1953   0.2130   31.592   15.442   32.986   15.538 -1.393192 21.90689 
1 1 1    3    7   19 o   22.198   10.916  -0.0065   0.1360  -0.1331   0.1965   0.1099   0.1885   21.748   11.026   25.490   12.594 -3.742319 16.73906 
1 1 1    3    8    0 o  394.554   5.4686   12.516   0.3466   12.516   0.3466   12.516   0.3466  394.554   5.4686  394.554   5.4686 0.000000 0.000000 
1 1 1    3    8    1 o  881.726   3.8529   62.471   0.5459   62.164   0.7706   62.781   0.7735  879.519   5.4524  883.877   5.4456 -4.357178 7.706085 
1 1 1    3    8    2 o  160.968   3.7394   2.0821   0.0967   2.0502   0.1357   2.1149   0.1379  159.727   5.2862  162.228   5.2909 -2.500580 7.479140 
1 1 1    3    8    3 o  134.427   3.8430   1.4521   0.0830   1.3645   0.1183   1.5372   0.1165  130.300   5.6487  138.304   5.2440 -8.003799 7.707578 
1 1 1    3    8    4 o  353.517   3.7028   10.043   0.2104   10.177   0.3066   9.9232   0.2892  355.851   5.3608  351.385   5.1211 4.466034 7.413765 
1 1 1    3    8    5 o  499.509   3.7675   20.052   0.3024   20.315   0.4498   19.836   0.4085  502.696   5.5681  496.760   5.1178 5.935944 7.562743 
1 1 1    3    8    6 o  447.847   3.9434   16.122   0.2838   16.630   0.4114   15.660   0.3920  454.761   5.6298  441.302   5.5276 13.45804 7.889783 
1 1 1    3    8    7 o  172.750   4.3512   2.3991   0.1208   2.3473   0.1695   2.4525   0.1722  170.830   6.1752  174.617   6.1352 -3.787094 8.704800 
1 1 1    3    8    8 o  131.969   4.9066   1.4002   0.1041   1.4191   0.1509   1.3831   0.1437  132.621   7.1062  130.942   6.8521 1.679398 9.871599 
1 1 1    3    8    9 o  714.945   4.2059   41.089   0.4832   40.898   0.6820   41.283   0.6847  713.108   5.9516  716.458   5.9473 -3.350342 8.413805 
1 1 1    3    8   10 o  403.341   4.5784   13.080   0.2968   12.713   0.4133   13.470   0.4264  397.515   6.4698  409.187   6.4841 -11.67236 9.159817 
1 1 1    3    8   11 o   27.195   11.593  -0.0017   0.0892   0.0840   0.1225  -0.0984   0.1302   38.228   14.496   27.696   12.737 10.53150 19.29628 
1 1 1    3    8   12 o  206.848   5.5164   3.4441   0.1834   3.4249   0.2629   3.4623   0.2558  206.070   7.9403  207.216   7.6831 -1.146118 11.04890 
1 1 1    3    8   13 o  187.943   6.3291   2.8497   0.1912   2.8802   0.2727   2.8202   0.2680  188.557   8.9994  186.593   8.9388 1.964035 12.68434 
1 1 1    3    8   14 o  146.037   7.6287   1.7378   0.1784   1.7411   0.2482   1.7341   0.2566  145.208   10.713  144.766   11.116 0.4422455 15.43753 
1 1 1    3    8   15 o  150.212   7.5907   1.8575   0.1826   1.8136   0.2590   1.9009   0.2576  146.461   11.086  150.185   10.744 -3.723953 15.43813 
1 1 1    3    8   16 o   33.150   13.896   0.0498   0.1247  -0.0004   0.1788   0.0974   0.1739   34.909   15.596   39.548   16.483 -4.639091 22.69218 
1 1 1    3    8   17 o   42.805   16.322   0.2283   0.1559   0.2012   0.2185   0.2565   0.2225   40.539   17.711   43.058   18.332 -2.519249 25.49009 
1 1 1    3    8   18 o   36.613   15.493   0.2479   0.1573   0.0952   0.2415   0.3607   0.2074   30.140   14.765   38.804   17.096 -8.663673 22.58916 
1 1 1    3    8   19 o   22.012   10.925  -0.0228   0.1479   0.0409   0.2252  -0.0711   0.1960   24.250   12.237   22.375   11.306 1.875978 16.66068 
1 1 1    3    9    0 o  1000.48   5.6233   80.442   0.9040   80.442   0.9040   80.442   0.9040  1000.48   5.6233  1000.48   5.6233 0.000000 0.000000 
1 1 1    3    9    1 o  209.881   3.2924   3.5396   0.1110   3.6471   0.1582   3.4351   0.1560  213.038   4.6197  206.753   4.6939 6.284729 6.585886 
1 1 1    3    9    2 o  751.992   3.6195   45.441   0.4374   45.312   0.6042   45.582   0.6340  750.901   5.0072  753.126   5.2386 -2.225159 7.246723 
1 1 1    3    9    3 o  1243.82   4.2251  124.326   0.8445  126.270   1.2044  122.445   1.1845  1253.43   5.9793  1234.29   5.9719 19.13416 8.450753 
1 1 1    3    9    4 o  575.085   3.7485   26.578   0.3464   27.132   0.4963   26.052   0.4837  580.997   5.3160  569.317   5.2873 11.68011 7.497692 
1 1 1    3    9    5 o  320.567   3.9519   8.2596   0.2036   8.4021   0.2876   8.1163   0.2883  323.273   5.5355  317.723   5.6456 5.549591 7.906652 
1 1 1    3    9    6 o  579.459   4.1123   26.991   0.3829   26.716   0.5388   27.272   0.5444  576.368   5.8167  582.334   5.8173 -5.965881 8.226520 
1 1 1    3    9    7 o  697.321   3.9535   39.086   0.4430   38.919   0.6232   39.256   0.6299  695.695   5.5746  698.697   5.6100 -3.002136 7.908752 
1 1 1    3    9    8 o  573.197   4.3134   26.411   0.3973   26.196   0.5539   26.640   0.5702  570.729   6.0398  575.530   6.1652 -4.800659 8.630668 
1 1 1    3    9    9 o  165.786   4.7812   2.2097   0.1274   2.2848   0.1813   2.1365   0.1790  168.532   6.6949  162.968   6.8346 5.564835 9.567330 
1 1 1    3    9   10 o  344.181   4.6574   9.5246   0.2576   9.4257   0.3587   9.6300   0.3702  342.278   6.5207  345.959   6.6590 -3.681274 9.319997 
1 1 1    3    9   11 o  134.123   6.3890   1.4479   0.1377   1.4609   0.1932   1.4345   0.1963  134.311   9.0051  133.059   9.2370 1.251968 12.90014 
1 1 1    3    9   12 o  186.539   6.0437   2.8024   0.1812   2.8539   0.2661   2.7578   0.2473  188.003   8.8085  184.859   8.3259 3.143433 12.12063 
1 1 1    3    9   13 o  222.443   6.1390   3.9922   0.2194   4.0108   0.3133   3.9742   0.3075  222.489   8.7626  221.498   8.6382 0.9915771 12.30456 
1 1 1    3    9   14 o   53.090   15.180   0.2439   0.1360   0.1852   0.1855   0.3121   0.2000   49.733   18.022   59.942   18.718 -10.20863 25.98362 
1 1 1    3    9   15 o  127.475   8.1118   1.3459   0.1653   1.3104   0.2310   1.3832   0.2366  123.774   11.756  127.225   11.706 -3.451874 16.58980 
1 1 1    3    9   16 o   68.813   13.091   0.4450   0.1395   0.3051   0.2022   0.5720   0.1927   53.282   18.872   75.285   16.391 -22.00245 24.99577 
1 1 1    3    9   17 o   57.078   16.264   0.4049   0.1564   0.3193   0.2209   0.4909   0.2215   45.451   18.728   55.854   19.755 -10.40251 27.22159 
1 1 1    3    9   18 o   28.116   13.170   0.0708   0.1493   0.0545   0.2273   0.0831   0.1980   28.932   14.204   29.226   14.095 -0.2944202 20.01093 
1 1 1    3    9   19 o   36.490   15.543   0.4036   0.1601   0.5346   0.2520   0.3150   0.2073   31.303   15.281   28.909   14.056 2.393442 20.76224 
1 1 1    3   10    0 o  194.404   4.6976   3.0422   0.1466   3.0422   0.1466   3.0422   0.1466  194.404   4.6976  194.404   4.6976 0.000000 0.000000 
1 1 1    3   10    1 o  138.153   3.5717   1.5337   0.0793   1.5840   0.1093   1.4778   0.1152  140.394   4.8441  135.607   5.2877 4.787033 7.171144 
1 1 1    3   10    2 o  935.381   3.7061   70.308   0.5571   70.152   0.7873   70.464   0.7883  934.296   5.2440  936.368   5.2389 -2.072266 7.412538 
1 1 1    3   10    3 f  1024.47   4.0310   84.344   0.6636   85.450   0.9412   83.251   0.9358  1031.08   5.6804  1017.72   5.7222 13.35828 8.062907 
1 1 1    3   10    4 o  811.205   4.0010   52.888   0.5216   52.909   0.7210   52.864   0.7554  811.274   5.5305  810.912   5.7969 0.3620605 8.011921 
1 1 1    3   10    5 o  346.601   4.1077   9.6564   0.2288   9.5580   0.3300   9.7474   0.3175  344.756   5.9566  348.169   5.6743 -3.413666 8.226711 
1 1 1    3   10    6 o  342.711   3.9675   9.4408   0.2185   9.3517   0.3221   9.5167   0.2974  341.009   5.8786  344.029   5.3787 -3.020172 7.967958 
1 1 1    3   10    7 o  201.296   4.2451   3.2572   0.1373   3.2937   0.1985   3.2237   0.1901  202.375   6.1048  200.216   5.9096 2.159058 8.496587 
1 1 1    3   10    8 o  404.150   4.2483   13.130   0.2759   13.357   0.3983   12.920   0.3826  407.545   6.0817  400.825   5.9394 6.720459 8.500819 
1 1 1    3   10    9 f  507.269   4.5085   20.686   0.3675   19.753   0.4949   21.834   0.5488  495.576   6.2139  521.003   6.5551 -25.42700 9.032258 
1 1 1    3   10   10 o  252.187   4.8509   5.1139   0.1966   4.8578   0.2758   5.3784   0.2803  245.694   6.9855  258.535   6.7464 -12.84181 9.711372 
1 1 1    3   10   11 o  279.115   5.2808   6.2673   0.2369   6.3557   0.3371   6.1811   0.3328  280.906   7.4688  277.019   7.4768 3.886505 10.56810 
1 1 1    3   10   12 o  164.701   6.3070   2.1855   0.1669   2.1865   0.2397   2.1844   0.2326  164.253   9.1164  164.216   8.8477 0.3746033E-01 12.70397 
1 1 1    3   10   13 o   71.595   12.480   0.4310   0.1384   0.4851   0.1920   0.3725   0.1996   75.138   16.361   65.771   18.247 9.366386 24.50776 
1 1 1    3   10   14 o  133.501   9.1650   1.4662   0.1954   1.7633   0.3185   1.2869   0.2475  144.379   13.901  123.730   12.623 20.64863 18.77729 
1 1 1    3   10   15 o  173.821   7.2075   2.4837   0.2013   2.3348   0.2704   2.6690   0.3016  166.420   10.160  177.590   10.616 -11.16995 14.69413 
1 1 1    3   10   16 o   50.946   14.751   0.2599   0.1277   0.3238   0.1782   0.1924   0.1831   54.691   17.738   44.889   17.535 9.801147 24.94200 
1 1 1    3   10   17 o   41.454   15.597   0.2186   0.1412   0.2597   0.1974   0.1755   0.2021   42.228   17.577   38.053   16.814 4.174961 24.32407 
1 1 1    3   10   18 o   24.280   11.755  -0.0304   0.1410   0.0015   0.2063  -0.0584   0.1933   27.283   13.422   25.711   12.713 1.572060 18.48689 
1 1 1    3   10   19 o   27.812   13.050   0.2030   0.1477   0.2342   0.2107   0.1730   0.2070   26.577   13.165   25.541   12.718 1.035069 18.30493 
1 1 1    3   11    0 o  302.497   4.7581   7.3586   0.2312   7.3586   0.2312   7.3586   0.2312  302.497   4.7581  302.497   4.7581 0.000000 0.000000 
1 1 1    3   11    1 o  748.749   3.6874   45.051   0.4437   44.711   0.6009   45.459   0.6578  745.879   5.0136  752.075   5.4430 -6.196106 7.400204 
1 1 1    3   11    2 o  437.266   3.5786   15.365   0.2515   15.299   0.3416   15.443   0.3716  436.302   4.8716  438.338   5.2750 -2.036926 7.180393 
1 1 1    3   11    3 o  125.316   4.0170   1.2621   0.0809   1.2810   0.1105   1.2402   0.1188  126.241   5.4451  124.207   5.9517 2.033897 8.066677 
1 1 1    3   11    4 o  663.657   3.8451   35.400   0.4101   35.375   0.5794   35.424   0.5805  663.328   5.4356  663.789   5.4416 -0.4616089 7.691282 
1 1 1    3   11    5 o  215.685   4.6137   3.7398   0.1599   3.6105   0.2237   3.8749   0.2287  211.867   6.5700  219.493   6.4837 -7.625946 9.230544 
1 1 1    3   11    6 o  447.598   3.9801   16.104   0.2863   15.971   0.4040   16.237   0.4057  445.670   5.6407  449.367   5.6188 -3.697418 7.961679 
1 1 1    3   11    7 o  150.712   4.4308   1.8259   0.1073   1.7878   0.1496   1.8662   0.1540  149.100   6.2431  152.334   6.2922 -3.234482 8.863834 
1 1 1    3   11    8 o  400.868   4.2793   12.917   0.2757   13.014   0.3973   12.827   0.3828  402.277   6.1461  399.394   5.9642 2.883545 8.564197 
1 1 1    3   11    9 o  544.896   4.5551   23.869   0.3989   23.712   0.5440   24.053   0.5865  542.968   6.2350  546.815   6.6746 -3.846802 9.133711 
1 1 1    3   11   10 o  251.343   5.1865   5.0804   0.2095   5.2529   0.2872   4.8843   0.3062  255.482   6.9958  246.312   7.7359 9.169937 10.43002 
1 1 1    3   11   11 o  239.939   6.0880   4.6337   0.2347   4.7231   0.3003   4.4932   0.3763  242.118   7.7189  235.940   9.9257 6.178055 12.57377 
1 1 1    3   11   12 o  322.444   5.2468   8.3707   0.2719   8.4758   0.3881   8.2694   0.3810  324.133   7.4509  320.171   7.4044 3.962158 10.50432 
1 1 1    3   11   13 o   75.850   13.112   0.4853   0.1540   0.6122   0.2170   0.3563   0.2187   84.436   16.582   64.541   19.468 19.89512 25.57226 
1 1 1    3   11   14 o  151.916   8.2979   1.8917   0.2018   1.9831   0.3051   1.8206   0.2691  153.687   12.462  147.728   11.423 5.958618 16.90491 
1 1 1    3   11   15 o   30.977   13.393   0.0052   0.1223  -0.0282   0.1710   0.0401   0.1748   34.291   15.292   38.032   16.222 -3.741516 22.29379 
1 1 1    3   11   16 o   37.327   14.532   0.1174   0.1254  -0.0345   0.1789   0.2640   0.1758   32.557   14.958   49.318   17.586 -16.76177 23.08672 
1 1 1    3   11   17 o   50.462   15.713   0.3288   0.1411   0.1593   0.2000   0.4965   0.1990   36.688   16.437   56.776   18.759 -20.08807 24.94161 
1 1 1    3   11   18 o   27.821   12.946   0.0758   0.1405   0.2505   0.2080  -0.0706   0.1905   33.552   15.660   25.242   12.506 8.309956 20.04081 
1 1 1    3   11   19 o   19.634   9.8788  -0.0964   0.1409  -0.2538   0.1973   0.0675   0.2014   19.596   10.032   23.406   11.781 -3.809866 15.47342 
1 1 1    3   12    0 o   87.868   5.7819   0.6285   0.0808   0.6285   0.0808   0.6285   0.0808   87.868   5.7819   87.868   5.7819 0.000000 0.000000 
1 1 1    3   12    1 o  1196.94   3.9790  115.137   0.7653  114.816   1.0791  115.462   1.0856  1195.15   5.6187  1198.51   5.6368 -3.359375 7.958841 
1 1 1    3   12    2 o  238.015   3.6064   4.5528   0.1379   4.7063   0.1909   4.3850   0.1996  241.975   4.9087  233.561   5.3171 8.414124 7.236557 
1 1 1    3   12    3 f  154.567   4.1116   1.9202   0.1021   1.9719   0.1395   1.8605   0.1500  156.614   5.5419  152.114   6.1344 4.499863 8.266973 
1 1 1    3   12    4 o  570.062   3.8454   26.120   0.3523   26.175   0.4780   26.054   0.5212  570.587   5.2126  569.229   5.6980 1.358521 7.722598 
1 1 1    3   12    5 o  339.421   4.0107   9.2601   0.2188   9.3191   0.3027   9.1957   0.3165  340.444   5.5336  338.171   5.8237 2.272583 8.033429 
1 1 1    3   12    6 o  252.873   4.1357   5.1398   0.1681   4.9450   0.2345   5.3455   0.2409  247.986   5.8852  257.835   5.8150 -9.848526 8.273467 
1 1 1    3   12    7 o  235.962   4.1440   4.4753   0.1571   4.4859   0.2205   4.4644   0.2240  236.200   5.8101  235.628   5.9144 0.5718536 8.290817 
1 1 1    3   12    8 o  264.355   4.4846   5.6176   0.1905   5.8428   0.2776   5.4172   0.2619  269.538   6.4093  259.540   6.2798 9.997528 8.973080 
1 1 1    3   12    9 o  582.561   4.4765   27.283   0.4191   27.827   0.5924   26.738   0.5929  588.194   6.2673  576.553   6.3996 11.64099 8.957298 
1 1 1    3   12   10 f  339.765   4.9493   9.2833   0.2702   9.3629   0.3789   9.2011   0.3855  341.082   6.9135  338.107   7.0946 2.975006 9.906032 
1 1 1    3   12   11 o  165.611   6.7438   2.2087   0.1795   2.2995   0.2370   2.0864   0.2749  168.626   8.7750  160.335   10.730 8.291656 13.86128 
1 1 1    3   12   12 o  280.313   5.6961   6.3297   0.2566   6.1731   0.3494   6.5131   0.3781  276.503   7.8625  283.938   8.2860 -7.435211 11.42262 
1 1 1    3   12   13 o   77.884   12.067   0.5086   0.1461   0.4206   0.2003   0.6088   0.2137   69.457   17.851   84.106   16.398 -14.64912 24.23944 
1 1 1    3   12   14 o  184.219   6.9516   2.7630   0.2058   2.4351   0.2867   3.1114   0.2955  171.236   10.470  194.405   9.4604 -23.16893 14.11095 
1 1 1    3   12   15 o   46.147   15.235   0.1911   0.1312   0.1151   0.1824   0.2727   0.1890   42.584   17.214   53.765   18.288 -11.18102 25.11527 
1 1 1    3   12   16 o   51.733   15.028   0.2799   0.1323   0.3378   0.1922   0.2277   0.1825   53.654   18.442   45.952   17.627 7.701538 25.51073 
1 1 1    3   12   17 o   38.684   15.549   0.2002   0.1479   0.2955   0.2112   0.1085   0.2071   41.965   17.864   34.262   15.866 7.703655 23.89232 
1 1 1    3   12   18 o   25.264   12.141   0.0050   0.1438   0.0232   0.2086  -0.0116   0.1985   27.465   13.509   26.538   13.077 0.9274769 18.80122 
1 1 1    3   12   19 o   23.334   11.720   0.1004   0.1941  -0.1546   0.2754   0.3520   0.2735   21.437   11.020   25.553   12.961 -4.116396 17.01275 
1 1 1    3   13    0 o  731.168   5.4941   42.975   0.6455   42.975   0.6455   42.975   0.6455  731.168   5.4941  731.168   5.4941 0.000000 0.000000 
1 1 1    3   13    1 o  609.514   3.8190   29.858   0.3741   29.895   0.5282   29.820   0.5298  609.817   5.3900  609.058   5.4132 0.7591553 7.638982 
1 1 1    3   13    2 o  383.768   3.5273   11.836   0.2175   11.743   0.3071   11.930   0.3082  382.211   5.0001  385.239   4.9780 -3.028473 7.055590 
1 1 1    3   13    3 o  477.191   3.7679   18.302   0.2889   18.493   0.4284   18.143   0.3913  479.589   5.5588  475.048   5.1263 4.540924 7.561645 
1 1 1    3   13    4 o  527.600   4.6177   22.376   0.3915   22.935   0.5523   21.812   0.5551  534.026   6.4355  520.782   6.6329 13.24359 9.241791 
1 1 1    3   13    5 o  299.613   4.0895   7.2153   0.1969   7.2366   0.2843   7.1957   0.2730  299.999   5.8965  299.158   5.6786 0.8410339 8.186299 
1 1 1    3   13    6 f  391.639   4.1606   12.328   0.2618   12.665   0.3824   12.031   0.3593  396.868   5.9956  386.831   5.7803 10.03677 8.328201 
1 1 1    3   13    7 o  164.718   4.5830   2.1810   0.1213   2.1899   0.1742   2.1726   0.1691  165.018   6.5675  164.368   6.4011 0.6496582 9.170946 
1 1 1    3   13    8 o  276.419   5.1220   6.1429   0.2275   5.8785   0.3332   6.3738   0.3114  270.307   7.6714  281.500   6.8839 -11.19333 10.30718 
1 1 1    3   13    9 o  304.992   4.8742   7.4789   0.2389   7.6217   0.3370   7.3346   0.3387  307.796   6.8130  301.934   6.9808 5.861938 9.754365 
1 1 1    3   13   10 o  240.129   5.3096   4.6378   0.2049   4.3913   0.2795   4.9239   0.3012  233.546   7.4484  247.294   7.5788 -13.74843 10.62626 
1 1 1    3   13   11 o   85.698   9.3857   0.5999   0.1271   0.4486   0.1743   0.7721   0.1859   72.927   15.354   96.896   12.212 -23.96883 19.61836 
1 1 1    3   13   12 o  328.871   5.3129   8.7119   0.2808   9.0390   0.4029   8.4028   0.3916  334.580   7.4927  322.577   7.5536 12.00293 10.63946 
1 1 1    3   13   13 o  115.232   8.8227   1.0865   0.1621   1.1295   0.2324   1.0458   0.2263  116.434   12.626  111.929   12.810 4.505043 17.98616 
1 1 1    3   13   14 o  139.747   8.2159   1.6063   0.1837   1.6644   0.2644   1.5522   0.2554  140.557   11.817  135.699   11.828 4.857330 16.72006 
1 1 1    3   13   15 o   50.038   15.059   0.2343   0.1310  -0.0523   0.1808   0.5505   0.1900   33.715   15.317   76.165   16.030 -42.45015 22.17175 
1 1 1    3   13   16 o   79.631   12.209   0.6085   0.1512   0.9242   0.2174   0.3124   0.2105   95.120   14.697   50.264   19.015 44.85617 24.03265 
1 1 1    3   13   17 o   43.120   16.811   0.2883   0.1680   0.3948   0.2467   0.1962   0.2294   44.026   19.031   36.845   16.932 7.181377 25.47290 
1 1 1    3   13   18 o   26.043   12.396   0.0347   0.1424   0.1244   0.2086  -0.0437   0.1950   29.508   14.288   25.628   12.689 3.879473 19.10944 
1 1 1    3   13   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14    0 o  547.668   5.0139   24.113   0.4412   24.113   0.4412   24.113   0.4412  547.668   5.0139  547.668   5.0139 0.000000 0.000000 
1 1 1    3   14    1 o  1288.05   4.1497  133.349   0.8589  131.621   1.1999  135.166   1.2301  1279.46   5.8357  1296.57   5.9040 -17.10925 8.301348 
1 1 1    3   14    2 o  285.522   3.7324   6.5522   0.1713   6.3781   0.2413   6.7289   0.2431  281.663   5.3307  289.308   5.2291 -7.645538 7.467237 
1 1 1    3   14    3 o  463.122   3.7869   17.238   0.2818   17.182   0.3987   17.294   0.3984  462.302   5.3666  463.807   5.3458 -1.504364 7.574871 
1 1 1    3   14    4 o  495.400   3.9144   19.725   0.3116   19.677   0.4392   19.774   0.4422  494.725   5.5248  495.934   5.5485 -1.208618 7.830010 
1 1 1    3   14    5 o  516.273   4.1125   21.423   0.3412   21.093   0.4901   21.733   0.4752  512.188   5.9550  519.925   5.6879 -7.736328 8.234919 
1 1 1    3   14    6 o  508.611   3.9419   20.791   0.3222   20.327   0.4510   21.275   0.4604  502.830   5.5819  514.415   5.5691 -11.58502 7.884955 
1 1 1    3   14    7 o  122.683   5.1830   1.2100   0.1022   1.1998   0.1465   1.2196   0.1426  121.901   7.5145  122.924   7.2515 -1.023117 10.44278 
1 1 1    3   14    8 o  145.663   5.3576   1.7059   0.1254   1.8637   0.1843   1.5699   0.1712  152.201   7.5345  139.476   7.6657 12.72534 10.74856 
1 1 1    3   14    9 o  333.616   4.9121   8.9490   0.2633   9.1506   0.3717   8.7458   0.3731  337.246   6.8591  329.689   7.0430 7.556702 9.831079 
1 1 1    3   14   10 o  143.090   6.3554   1.6477   0.1461   1.7969   0.2021   1.4841   0.2116  149.099   8.4685  135.306   9.7982 13.79243 12.95073 
1 1 1    3   14   11 o  264.840   5.7211   5.6464   0.2435   5.6403   0.3384   5.6530   0.3506  264.462   7.9631  264.724   8.2412 -0.2621460 11.45988 
1 1 1    3   14   12 o  104.228   9.2420   0.8870   0.1532   0.7812   0.2153   0.9956   0.2181   96.648   14.291  109.772   12.589 -13.12434 19.04504 
1 1 1    3   14   13 o  113.175   9.9329   1.0552   0.1788   1.4750   0.2743   0.7450   0.2358  132.875   13.013   92.852   16.405 40.02356 20.93936 
1 1 1    3   14   14 o  121.552   8.8218   1.2240   0.1711   1.2023   0.2506   1.2430   0.2343  118.181   13.432  120.856   12.234 -2.674995 18.16801 
1 1 1    3   14   15 o   61.646   13.847   0.3548   0.1338   0.1218   0.1970   0.5544   0.1823   42.909   17.684   76.342   15.394 -33.43220 23.44562 
1 1 1    3   14   16 o   62.943   15.229   0.4282   0.1524   0.3635   0.2317   0.4775   0.2023   51.594   19.844   61.676   18.748 -10.08202 27.29932 
1 1 1    3   14   17 o   32.076   14.744   0.0901   0.1741  -0.1127   0.2570   0.2621   0.2368   29.479   14.591   38.448   17.490 -8.969641 22.77740 
1 1 1    3   14   18 o   32.712   14.462   0.2013   0.1497   0.2438   0.2258   0.1680   0.1999   31.877   15.291   30.276   14.486 1.601080 21.06349 
1 1 1    3   15    0 o  225.400   5.4943   4.0908   0.1987   4.0908   0.1987   4.0908   0.1987  225.400   5.4943  225.400   5.4943 0.000000 0.000000 
1 1 1    3   15    1 o  225.003   3.9423   4.0690   0.1425   4.0557   0.2072   4.0809   0.1964  224.600   5.7399  225.304   5.4257 -0.7044525 7.898329 
1 1 1    3   15    2 o  690.899   3.7165   38.364   0.4126   38.464   0.5834   38.263   0.5837  691.714   5.2480  689.907   5.2653 1.806702 7.434032 
1 1 1    3   15    3 o  259.286   4.0619   5.4034   0.1692   5.5244   0.2480   5.2980   0.2315  262.130   5.8883  256.709   5.6121 5.421265 8.134374 
1 1 1    3   15    4 o  646.477   3.9296   33.590   0.4082   33.733   0.5652   33.434   0.5903  647.769   5.4295  644.878   5.6962 2.891907 7.869350 
1 1 1    3   15    5 o  846.734   4.2911   57.626   0.5839   57.721   0.8104   57.523   0.8420  847.310   5.9517  845.829   6.1944 1.481262 8.590356 
1 1 1    3   15    6 o  371.490   4.0175   11.092   0.2398   11.096   0.3385   11.087   0.3399  371.510   5.6700  371.363   5.6949 0.1473694 8.036197 
1 1 1    3   15    7 o  671.954   4.6116   36.295   0.4980   36.299   0.7171   36.290   0.6921  671.851   6.6417  671.782   6.4108 0.6915283E-01 9.230941 
1 1 1    3   15    8 o  656.144   4.6496   34.610   0.4903   34.293   0.7025   34.910   0.6845  652.961   6.6947  658.834   6.4657 -5.873108 9.307179 
1 1 1    3   15    9 o  223.629   4.9907   4.0212   0.1794   4.1753   0.2512   3.8610   0.2562  227.796   6.8615  219.037   7.2781 8.758743 10.00254 
1 1 1    3   15   10 o   91.361   8.5550   0.6786   0.1241   0.7440   0.1675   0.5989   0.1848   95.344   11.146   84.887   14.041 10.45667 17.92682 
1 1 1    3   15   11 o  145.579   7.3971   1.7132   0.1725   1.5080   0.2370   1.9442   0.2515  136.044   10.934  154.711   10.171 -18.66722 14.93353 
1 1 1    3   15   12 o  214.967   6.1896   3.7291   0.2138   3.4788   0.2970   3.9985   0.3081  207.146   8.9213  222.143   8.6308 -14.99654 12.41292 
1 1 1    3   15   13 o   65.391   13.735   0.3690   0.1397   0.5481   0.2033   0.2086   0.1924   79.109   16.524   51.843   18.405 27.26626 24.73453 
1 1 1    3   15   14 o  123.946   8.3953   1.2725   0.1662   1.2504   0.2349   1.2945   0.2353  120.857   12.265  123.119   12.046 -2.261520 17.19086 
1 1 1    3   15   15 o   41.118   14.836   0.1494   0.1255   0.0349   0.1768   0.2658   0.1783   36.573   15.956   51.421   17.755 -14.84827 23.87097 
1 1 1    3   15   16 o   65.330   14.179   0.4518   0.1446   0.4837   0.2031   0.4191   0.2059   60.807   18.840   55.602   19.087 5.205284 26.81924 
1 1 1    3   15   17 o   37.076   15.502   0.1989   0.1545   0.1325   0.2187   0.2651   0.2184   33.854   15.884   38.533   17.225 -4.678612 23.43070 
1 1 1    3   15   18 o   29.691   13.644   0.1484   0.1490   0.4586   0.2168  -0.1288   0.2050   38.414   17.169   23.868   11.996 14.54592 20.94494 
1 1 1    3   16    0 o  287.157   5.1766   6.6339   0.2387   6.6339   0.2387   6.6339   0.2387  287.157   5.1766  287.157   5.1766 0.000000 0.000000 
1 1 1    3   16    1 o  294.373   3.6558   6.9643   0.1729   6.8865   0.2441   7.0427   0.2450  292.691   5.1900  295.993   5.1516 -3.301636 7.312666 
1 1 1    3   16    2 o  322.136   3.9603   8.3401   0.2050   8.3402   0.2981   8.3400   0.2824  322.091   5.7589  322.096   5.4561 -0.4791260E-02 7.933130 
1 1 1    3   16    3 o  278.534   4.2406   6.2354   0.1898   6.4626   0.2694   6.0114   0.2675  283.523   5.9121  273.442   6.0878 10.08127 8.486154 
1 1 1    3   16    4 f  436.984   4.2421   15.348   0.2979   15.386   0.4254   15.310   0.4173  437.471   6.0511  436.390   5.9503 1.080811 8.486590 
1 1 1    3   16    5 o  1254.76   4.5903  126.548   0.9256  126.752   1.3122  126.345   1.3057  1255.55   6.5037  1253.54   6.4820 2.011475 9.182265 
1 1 1    3   16    6 o  308.285   4.1394   7.6386   0.2051   7.7750   0.2902   7.5027   0.2898  310.980   5.8079  305.483   5.9029 5.497589 8.281055 
1 1 1    3   16    7 o  757.852   4.5627   46.167   0.5557   46.204   0.7608   46.124   0.8135  758.023   6.2459  757.322   6.6843 0.7016602 9.148245 
1 1 1    3   16    8 o  387.435   5.3449   12.069   0.3328   11.219   0.4710   12.917   0.4702  373.392   7.8492  400.686   7.3031 -27.29410 10.72128 
1 1 1    3   16    9 f   46.733   12.310   0.1827   0.0937   0.1565   0.1316   0.2096   0.1335   45.449   15.264   50.652   15.195 -5.203014 21.53737 
1 1 1    3   16   10 o  205.987   5.7296   3.4144   0.1897   3.2162   0.2559   3.6561   0.2826  199.780   7.9694  212.981   8.2562 -13.20152 11.47503 
1 1 1    3   16   11 o   55.683   14.689   0.2621   0.1333   0.3111   0.1836   0.2076   0.1939   60.888   17.707   52.966   18.504 7.922012 25.61124 
1 1 1    3   16   12 o  139.934   7.0914   1.5876   0.1589   1.7701   0.2269   1.4118   0.2227  147.235   9.6442  131.182   10.656 16.05255 14.37234 
1 1 1    3   16   13 o   46.862   15.036   0.1834   0.1283   0.3759   0.1782  -0.0238   0.1849   65.094   16.892   37.025   16.231 28.06867 23.42596 
1 1 1    3   16   14 o   33.617   13.904   0.0425   0.1224   0.0947   0.1736  -0.0091   0.1726   41.401   16.774   35.591   15.641 5.809723 22.93440 
1 1 1    3   16   15 o   79.551   11.091   0.5688   0.1379   0.5790   0.1923   0.5580   0.1980   75.915   16.251   73.702   17.054 2.213249 23.55687 
1 1 1    3   16   16 o   54.025   15.482   0.3388   0.1413   0.4343   0.2008   0.2450   0.1989   56.004   18.854   43.541   17.836 12.46219 25.95368 
1 1 1    3   16   17 o   36.458   15.515   0.1950   0.1593   0.1730   0.2273   0.2162   0.2232   34.848   16.300   36.288   16.685 -1.439507 23.32542 
1 1 1    3   16   18 o   26.671   12.651   0.0857   0.1458   0.1626   0.2093   0.0132   0.2032   28.688   13.987   25.637   12.739 3.050444 18.91861 
1 1 1    3   17    0 o  187.187   5.5424   2.8236   0.1664   2.8236   0.1664   2.8236   0.1664  187.187   5.5424  187.187   5.5424 0.000000 0.000000 
1 1 1    3   17    1 o  137.512   4.3712   1.5198   0.0966   1.4544   0.1368   1.5848   0.1364  134.498   6.3315  140.402   6.0438 -5.903809 8.753031 
1 1 1    3   17    2 o  415.340   4.2274   13.865   0.2822   13.540   0.4040   14.174   0.3942  410.385   6.1262  419.893   5.8423 -9.508026 8.465425 
1 1 1    3   17    3 o  268.279   4.3864   5.7847   0.1891   5.7543   0.2673   5.8151   0.2676  267.534   6.2162  268.945   6.1922 -1.410858 8.774078 
1 1 1    3   17    4 o  545.145   4.4159   23.886   0.3869   24.859   0.5472   22.913   0.5470  556.066   6.1238  533.847   6.3757 22.21912 8.840271 
1 1 1    3   17    5 o  385.559   4.0948   11.948   0.2537   11.571   0.3468   12.381   0.3721  379.392   5.6887  392.429   5.9005 -13.03745 8.196154 
1 1 1    3   17    6 o  395.172   4.2982   12.551   0.2729   12.336   0.3806   12.779   0.3916  391.706   6.0469  398.677   6.1127 -6.970459 8.598253 
1 1 1    3   17    7 o  454.022   4.9417   16.571   0.3605   16.596   0.5066   16.545   0.5133  454.256   6.9396  453.550   7.0421 0.7059631 9.886850 
1 1 1    3   17    8 o  336.622   4.9572   9.1105   0.2682   9.3480   0.3850   8.8868   0.3737  340.873   7.0292  332.359   6.9966 8.513977 9.917739 
1 1 1    3   17    9 o  203.619   5.4056   3.3347   0.1769   3.4140   0.2509   3.2564   0.2494  205.925   7.5812  201.106   7.7178 4.818527 10.81846 
1 1 1    3   17   10 o   80.886   9.9982   0.5363   0.1272   0.7607   0.1718   0.2642   0.1892   96.336   11.313   57.343   18.245 38.99231 21.46745 
1 1 1    3   17   11 o  258.274   6.1678   5.3771   0.2560   5.1977   0.3368   5.6224   0.3939  253.605   8.2645  263.561   9.3003 -9.956497 12.44176 
1 1 1    3   17   12 o  128.568   8.6308   1.3486   0.1773   1.5278   0.2579   1.1883   0.2441  135.979   11.925  119.498   12.915 16.48152 17.57849 
1 1 1    3   17   13 o  127.054   8.4704   1.3267   0.1720   1.2309   0.2453   1.4193   0.2411  120.615   12.856  130.168   11.648 -9.552330 17.34776 
1 1 1    3   17   14 o   43.202   14.926   0.1591   0.1260   0.1068   0.1716   0.2202   0.1855   41.656   16.748   50.091   18.042 -8.435192 24.61756 
1 1 1    3   17   15 o   26.366   12.249  -0.0670   0.1249  -0.0148   0.1722  -0.1250   0.1815   33.066   14.993   29.820   14.136 3.245758 20.60607 
1 1 1    3   17   16 o   37.156   15.260   0.1466   0.1461   0.3593   0.2131  -0.0420   0.2007   48.903   18.969   31.111   14.782 17.79203 24.04819 
1 1 1    3   17   17 o   48.547   16.738   0.3710   0.1584   0.6731   0.2234   0.0655   0.2246   60.081   19.880   31.558   15.167 28.52341 25.00493 
1 1 1    3   17   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18    0 o   50.585   13.196   0.2434   0.0927   0.2434   0.0927   0.2434   0.0927   50.585   13.196   50.585   13.196 0.000000 0.000000 
1 1 1    3   18    1 o  104.992   4.8972   0.8860   0.0826   0.9602   0.1172   0.8125   0.1166  109.079   6.7161  100.261   7.2836 8.818459 9.907435 
1 1 1    3   18    2 o  799.943   4.1311   51.428   0.5311   51.567   0.7499   51.289   0.7521  800.929   5.8267  798.760   5.8594 2.168640 8.263373 
1 1 1    3   18    3 o  125.581   5.6279   1.2677   0.1136   1.3428   0.1601   1.1917   0.1611  128.988   7.7618  121.443   8.3049 7.545464 11.36734 
1 1 1    3   18    4 o  903.118   4.5391   65.554   0.6588   65.370   0.9369   65.735   0.9265  901.707   6.4655  904.227   6.3759 -2.519897 9.080481 
1 1 1    3   18    5 o   59.434   8.8795   0.2904   0.0822   0.3021   0.1131   0.2774   0.1198   60.174   12.110   57.534   13.229 2.640484 17.93521 
1 1 1    3   18    6 o  224.775   5.0077   4.0614   0.1809   4.1651   0.2483   3.9440   0.2641  227.583   6.7884  221.443   7.4209 6.140289 10.05740 
1 1 1    3   18    7 o  735.694   4.8057   43.511   0.5682   44.431   0.8053   42.598   0.8017  743.257   6.7419  727.746   6.8555 15.51147 9.615180 
1 1 1    3   18    8 o  138.025   6.1883   1.5324   0.1373   1.6098   0.2003   1.4638   0.1885  141.112   8.8773  134.546   8.7654 6.566010 12.47551 
1 1 1    3   18    9 o  232.215   5.1934   4.3373   0.1938   4.5093   0.2726   4.1613   0.2756  236.665   7.1666  227.326   7.5449 9.339355 10.40602 
1 1 1    3   18   10 o  283.055   5.3018   6.4482   0.2412   6.4554   0.3392   6.4409   0.3429  282.984   7.4600  282.655   7.5490 0.3299561 10.61317 
1 1 1    3   18   11 o   70.888   11.878   0.4200   0.1305   0.4477   0.1725   0.3830   0.1997   72.511   15.283   66.842   18.131 5.669456 23.71265 
1 1 1    3   18   12 o   79.498   10.964   0.5272   0.1363   0.8416   0.1896   0.1908   0.1962  100.473   11.982   51.051   18.527 49.42242 22.06433 
1 1 1    3   18   13 o   38.430   14.392   0.1008   0.1200   0.0756   0.1731   0.1242   0.1664   40.932   16.687   43.616   16.806 -2.684631 23.68297 
1 1 1    3   18   14 o   59.619   13.707   0.3264   0.1286   0.0925   0.1758   0.5956   0.1886   40.604   16.715   80.089   15.208 -39.48463 22.59802 
1 1 1    3   18   15 o   92.750   10.862   0.7850   0.1588   0.6097   0.2202   0.9752   0.2293   73.245   18.656   98.633   14.937 -25.38776 23.89867 
1 1 1    3   18   16 o   23.494   11.371  -0.1220   0.1317  -0.1301   0.2026  -0.1162   0.1733   28.593   13.901   27.064   13.085 1.529825 19.09075 
1 1 1    3   18   17 o   34.240   14.632   0.1622   0.1427   0.2799   0.2069   0.0554   0.1971   38.221   16.945   30.356   14.486 7.865669 22.29345 
1 1 1    3   19    0 o  278.390   5.5209   6.2362   0.2468   6.2362   0.2468   6.2362   0.2468  278.390   5.5209  278.390   5.5209 0.000000 0.000000 
1 1 1    3   19    1 o  762.725   3.8981   46.752   0.4778   46.855   0.6759   46.650   0.6755  763.482   5.5091  761.817   5.5174 1.665344 7.796961 
1 1 1    3   19    2 o  614.741   4.0222   30.371   0.3973   29.756   0.5574   31.006   0.5666  608.420   5.7011  621.071   5.6767 -12.65131 8.045327 
1 1 1    3   19    3 o  637.047   4.4984   32.617   0.4605   32.253   0.6286   33.039   0.6765  633.400   6.1761  641.054   6.5669 -7.653625 9.014922 
1 1 1    3   19    4 o  315.867   4.9217   8.0195   0.2498   8.1077   0.3808   7.9528   0.3310  317.526   7.4635  314.509   6.5489 3.018005 9.929403 
1 1 1    3   19    5 o  269.780   4.5683   5.8499   0.1981   5.6496   0.2698   6.0842   0.2917  265.078   6.3331  275.077   6.5984 -9.999023 9.145876 
1 1 1    3   19    6 o  598.477   4.7026   28.791   0.4523   28.196   0.6379   29.393   0.6414  592.128   6.7036  604.577   6.6014 -12.44867 9.408340 
1 1 1    3   19    7 o   74.682   9.1877   0.4558   0.1079   0.4075   0.1435   0.5186   0.1638   69.926   13.258   79.102   13.359 -9.175819 18.82084 
1 1 1    3   19    8 o  417.532   5.0027   14.018   0.3357   14.481   0.4827   13.585   0.4671  424.208   7.0810  410.866   7.0744 13.34247 10.00935 
1 1 1    3   19    9 f  222.145   5.5899   3.9705   0.1996   4.0210   0.2771   3.9162   0.2876  223.413   7.7186  220.452   8.1180 2.960175 11.20177 
1 1 1    3   19   10 o  148.904   6.8937   1.7874   0.1650   1.8641   0.2318   1.7087   0.2348  151.541   9.5691  144.969   10.141 6.571640 13.94305 
1 1 1    3   19   11 o  122.369   7.8618   1.2166   0.1538   1.0077   0.2105   1.4557   0.2252  110.450   12.055  133.338   10.598 -22.88804 16.05134 
1 1 1    3   19   12 o   30.259   13.001  -0.0025   0.1138   0.0279   0.1600  -0.0336   0.1619   37.406   15.715   34.286   15.105 3.120674 21.79725 
1 1 1    3   19   13 o   72.658   11.689   0.4537   0.1318   0.3446   0.1823   0.5735   0.1910   61.311   17.585   80.188   15.379 -18.87739 23.36145 
1 1 1    3   19   14 o  137.421   7.9464   1.5849   0.1747   1.8025   0.2480   1.3706   0.2462  144.046   10.794  123.918   12.536 20.12753 16.54231 
1 1 1    3   19   15 o   60.632   14.786   0.3828   0.1428   0.3883   0.1980   0.3769   0.2061   56.519   18.714   55.180   19.090 1.339619 26.73290 
1 1 1    3   19   16 o   30.318   13.440   0.0509   0.1301   0.2280   0.1861  -0.1185   0.1820   41.032   17.072   27.397   13.286 13.63510 21.63284 
1 1 1    3   19   17 o   29.159   13.334   0.0750   0.1399   0.1455   0.1970   0.0032   0.1986   32.494   15.191   28.475   13.825 4.019655 20.54022 
1 1 1    3   20    0 o  556.215   5.6640   24.873   0.5061   24.873   0.5061   24.873   0.5061  556.215   5.6640  556.215   5.6640 0.000000 0.000000 
1 1 1    3   20    1 o  762.209   4.4603   46.692   0.5463   46.458   0.7667   46.934   0.7787  760.198   6.2758  764.080   6.3420 -3.881592 8.922223 
1 1 1    3   20    2 o  455.417   4.3518   16.669   0.3185   16.340   0.4481   17.005   0.4527  450.836   6.1851  459.933   6.1256 -9.096497 8.705101 
1 1 1    3   20    3 o  157.355   4.5843   1.9901   0.1159   1.9181   0.1632   2.0633   0.1647  154.460   6.5745  160.203   6.3974 -5.742737 9.173349 
1 1 1    3   20    4 o  383.133   4.2245   11.798   0.2601   11.951   0.3815   11.664   0.3555  385.559   6.1581  380.916   5.8077 4.642883 8.464725 
1 1 1    3   20    5 o  300.813   4.5726   7.2733   0.2210   6.9326   0.3073   7.6387   0.3182  293.628   6.5120  308.222   6.4246 -14.59387 9.147734 
1 1 1    3   20    6 o  556.108   4.4629   24.859   0.3988   24.756   0.5526   24.970   0.5763  554.857   6.1970  557.228   6.4353 -2.371155 8.934036 
1 1 1    3   20    7 o   74.098   10.079   0.4504   0.1169   0.4182   0.1563   0.4914   0.1762   70.707   14.245   76.698   14.829 -5.991043 20.56262 
1 1 1    3   20    8 o  436.709   5.1157   15.338   0.3590   15.763   0.5249   14.964   0.4921  442.503   7.3819  431.174   7.1023 11.32907 10.24379 
1 1 1    3   20    9 o  341.059   5.1383   9.3589   0.2816   9.8510   0.3989   8.8701   0.3976  349.697   7.0989  331.786   7.4573 17.91031 10.29590 
1 1 1    3   20   10 o  250.012   5.4806   5.0346   0.2202   5.1687   0.3068   4.8922   0.3162  253.043   7.5447  246.110   7.9955 6.932663 10.99320 
1 1 1    3   20   11 o   66.075   12.517   0.3693   0.1280   0.2897   0.1740   0.4633   0.1891   58.365   17.309   73.253   16.463 -14.88822 23.88824 
1 1 1    3   20   12 o   79.325   10.487   0.5263   0.1304   0.5889   0.1803   0.4578   0.1888   82.790   14.058   71.956   16.656 10.83358 21.79615 
1 1 1    3   20   13 o   81.676   10.533   0.5681   0.1350   0.5537   0.1880   0.5834   0.1940   78.205   15.509   80.268   15.605 -2.063751 22.00069 
1 1 1    3   20   14 o   63.854   14.334   0.3891   0.1435   0.4387   0.2034   0.3399   0.2024   64.517   18.597   56.773   18.931 7.744621 26.53747 
1 1 1    3   20   15 o   46.787   15.655   0.2419   0.1384   0.3113   0.1947   0.1711   0.1968   50.107   18.418   41.485   17.430 8.621510 25.35741 
1 1 1    3   20   16 o   26.993   12.655  -0.0314   0.1384  -0.2165   0.1893   0.1808   0.2027   25.561   12.628   38.337   16.896 -12.77672 21.09320 
1 1 1    3   20   17 o   31.783   14.396   0.1468   0.1582   0.0326   0.2180   0.2739   0.2301   28.861   14.115   35.042   16.393 -6.180605 21.63275 
1 1 1    3   21    0 o  428.496   5.7847   14.766   0.3982   14.766   0.3982   14.766   0.3982  428.496   5.7847  428.496   5.7847 0.000000 0.000000 
1 1 1    3   21    1 o  295.032   4.4563   6.9957   0.2113   7.1723   0.3005   6.8232   0.2971  298.693   6.2609  291.332   6.3460 7.360992 8.914630 
1 1 1    3   21    2 o  235.865   4.6258   4.4713   0.1753   4.3297   0.2570   4.5945   0.2398  232.059   6.8926  239.063   6.2414 -7.003540 9.298588 
1 1 1    3   21    3 o  552.909   4.1455   24.570   0.3683   24.558   0.5203   24.582   0.5215  552.705   5.8580  552.975   5.8686 -0.2701416 8.291982 
1 1 1    3   21    4 o  418.455   4.2539   14.074   0.2861   14.234   0.4042   13.913   0.4049  420.774   5.9770  415.990   6.0573 4.784271 8.509740 
1 1 1    3   21    5 o  309.881   4.3321   7.7184   0.2157   7.7964   0.3048   7.6400   0.3053  311.392   6.0916  308.249   6.1642 3.142792 8.666341 
1 1 1    3   21    6 o  465.513   4.3835   17.419   0.3279   17.570   0.4716   17.278   0.4563  467.417   6.2788  463.526   6.1252 3.890717 8.771638 
1 1 1    3   21    7 o  449.333   4.7772   16.233   0.3449   16.336   0.4800   16.124   0.4961  450.609   6.6286  447.656   6.8958 2.953247 9.565029 
1 1 1    3   21    8 o  202.298   6.1432   3.2933   0.1997   3.2549   0.2900   3.3278   0.2754  200.943   8.9820  203.221   8.4328 -2.278397 12.32025 
1 1 1    3   21    9 f  101.707   8.0262   0.8396   0.1301   0.7186   0.1751   0.9887   0.1944   93.425   11.938  109.956   11.157 -16.53115 16.33941 
1 1 1    3   21   10 o  157.154   6.6801   1.9930   0.1687   1.9256   0.2309   2.0700   0.2470  153.876   9.3839  159.502   9.6840 -5.625488 13.48470 
1 1 1    3   21   11 o  155.811   6.7519   1.9645   0.1691   2.0085   0.2347   1.9170   0.2438  156.771   9.3573  152.971   9.9707 3.799561 13.67385 
1 1 1    3   21   12 o  123.682   8.0464   1.2552   0.1591   1.2992   0.2179   1.2050   0.2327  124.748   10.982  119.541   12.288 5.207031 16.48031 
1 1 1    3   21   13 o   46.631   14.502   0.1950   0.1202   0.1136   0.1704   0.2756   0.1696   42.064   16.764   54.355   17.272 -12.29087 24.06943 
1 1 1    3   21   14 o   83.071   12.406   0.6356   0.1605   0.8359   0.2317   0.4507   0.2226   91.449   16.369   63.268   19.745 28.18078 25.64769 
1 1 1    3   21   15 o   68.305   15.185   0.5025   0.1624   0.2642   0.2358   0.7176   0.2239   45.804   19.149   77.567   18.267 -31.76324 26.46469 
1 1 1    3   21   16 o   36.488   15.515   0.1549   0.1590   0.0112   0.2279   0.2912   0.2220   32.611   15.566   42.565   18.220 -9.954151 23.96444 
1 1 1    3   22    0 o   25.307   14.647   0.0631   0.0969   0.0631   0.0969   0.0631   0.0969   25.307   14.647   25.307   14.647 0.000000 0.000000 
1 1 1    3   22    1 o  404.042   4.5375   13.121   0.2946   13.017   0.4140   13.227   0.4194  402.389   6.4019  405.614   6.4340 -3.225006 9.076417 
1 1 1    3   22    2 o  361.857   4.6139   10.524   0.2683   10.497   0.3798   10.552   0.3790  361.327   6.5416  362.272   6.5106 -0.9452209 9.229327 
1 1 1    3   22    3 o  530.541   4.0695   22.622   0.3470   22.980   0.4926   22.270   0.4888  534.650   5.7333  526.326   5.7788 8.324097 8.140335 
1 1 1    3   22    4 o  504.307   4.1545   20.441   0.3367   20.246   0.4741   20.639   0.4782  501.824   5.8791  506.667   5.8734 -4.843353 8.310273 
1 1 1    3   22    5 o  592.596   4.2566   28.227   0.4054   28.402   0.5738   28.053   0.5727  594.319   6.0084  590.653   6.0333 3.666382 8.514831 
1 1 1    3   22    6 o  215.671   5.2233   3.7400   0.1810   3.7385   0.2547   3.7415   0.2574  215.555   7.3520  215.637   7.4274 -0.8166504E-01 10.45075 
1 1 1    3   22    7 o   37.852   14.093   0.0881   0.1147   0.2065   0.1532  -0.0629   0.1730   51.135   16.434   34.816   15.462 16.31879 22.56466 
1 1 1    3   22    8 o  356.518   5.3229   10.227   0.3050   10.536   0.4380   9.9358   0.4248  361.620   7.5378  351.173   7.5280 10.44675 10.65314 
1 1 1    3   22    9 o  272.315   5.2553   5.9704   0.2300   6.3095   0.3234   5.6235   0.3271  279.696   7.1953  263.979   7.7106 15.71701 10.54638 
1 1 1    3   22   10 o  146.300   7.1469   1.7298   0.1680   1.3960   0.2291   2.1180   0.2471  130.463   11.033  161.239   9.5804 -30.77594 14.61205 
1 1 1    3   22   11 o  228.474   6.2248   4.2240   0.2285   4.2310   0.3120   4.2159   0.3358  227.965   8.5160  227.313   9.1917 0.6517487 12.53040 
1 1 1    3   22   12 o  143.580   7.6095   1.6912   0.1749   1.5331   0.2361   1.8839   0.2606  135.192   10.960  149.986   10.886 -14.79408 15.44740 
1 1 1    3   22   13 o   85.977   11.067   0.6430   0.1494   0.4515   0.2049   0.8599   0.2181   67.487   18.394   97.239   14.393 -29.75232 23.35567 
1 1 1    3   22   14 o   48.276   15.975   0.2395   0.1443   0.4507   0.2279   0.0984   0.1863   61.788   20.062   39.323   16.759 22.46480 26.14070 
1 1 1    3   22   15 o   48.226   16.562   0.2765   0.1550   0.0764   0.2153   0.4918   0.2233   36.940   16.755   59.701   19.882 -22.76093 26.00061 
1 1 1    3   22   16 o   25.398   12.216  -0.0800   0.1464  -0.1066   0.2223  -0.0596   0.1945   29.063   14.222   28.868   13.935 0.1946697 19.91080 
1 1 1    3   23    0 o  368.979   6.1295   10.953   0.3632   10.953   0.3632   10.953   0.3632  368.979   6.1295  368.979   6.1295 0.000000 0.000000 
1 1 1    3   23    1 f  710.667   4.3151   40.592   0.4928   40.024   0.7408   41.042   0.6600  705.551   6.5336  714.523   5.7481 -8.972656 8.702266 
1 1 1    3   23    2 o  115.653   6.4709   1.0788   0.1198   1.0951   0.1717   1.0634   0.1672  116.296   9.2650  114.600   9.1540 1.695648 13.02438 
1 1 1    3   23    3 o  242.096   4.7208   4.7111   0.1837   4.3826   0.2599   5.0385   0.2595  233.451   6.9291  250.324   6.4514 -16.87320 9.467481 
1 1 1    3   23    4 o  582.260   4.2790   27.250   0.4004   26.759   0.5530   27.792   0.5804  576.889   5.9651  587.901   6.1438 -11.01184 8.563225 
1 1 1    3   23    5 o  128.695   5.9255   1.3319   0.1225   1.4328   0.1744   1.2335   0.1722  133.180   8.1896  123.485   8.7346 9.695686 11.97342 
1 1 1    3   23    6 o  443.576   4.6093   15.819   0.3286   15.592   0.4703   16.037   0.4592  440.221   6.6478  446.480   6.4005 -6.259491 9.228194 
1 1 1    3   23    7 o  167.570   6.3868   2.2599   0.1720   2.3639   0.2337   2.1371   0.2540  171.275   8.4917  162.484   9.7727 8.790161 12.94663 
1 1 1    3   23    8 o  128.157   8.1184   1.3300   0.1663   1.4134   0.2561   1.2692   0.2187  131.499   12.263  124.764   11.023 6.735046 16.48844 
1 1 1    3   23    9 o   37.754   14.779   0.0710   0.1303   0.1986   0.2048  -0.0156   0.1688   52.797   18.964   36.430   15.744 16.36663 24.64807 
1 1 1    3   23   10 o  182.901   6.0480   2.7011   0.1778   3.1463   0.2527   2.2650   0.2501  197.044   7.9809  166.664   9.3759 30.37994 12.31274 
1 1 1    3   23   11 o  132.890   8.0467   1.4440   0.1710   1.6764   0.2670   1.2824   0.2227  141.848   11.823  124.152   11.285 17.69646 16.34438 
1 1 1    3   23   12 o   48.725   14.329   0.2106   0.1197   0.3041   0.1647   0.1059   0.1742   57.657   16.768   42.436   16.938 15.22108 23.83395 
1 1 1    3   23   13 o   28.172   12.883  -0.0569   0.1306  -0.1550   0.1852   0.0404   0.1844   30.219   14.311   37.914   16.420 -7.695221 21.78110 
1 1 1    3   23   14 o   25.886   12.292  -0.1127   0.1384  -0.2781   0.2009   0.0369   0.1910   27.275   13.383   36.213   16.154 -8.937859 20.97761 
1 1 1    3   23   15 o   37.106   15.377   0.1289   0.1501   0.2723   0.2227   0.0096   0.2032   45.553   18.790   33.810   15.678 11.74303 24.47182 
1 1 1    3   23   16 o   34.777   15.049   0.1511   0.1546   0.1343   0.2148   0.1693   0.2227   34.362   15.997   35.550   16.460 -1.187901 22.95244 
1 1 1    3   24    0 o  542.678   6.5986   23.687   0.5753   23.687   0.5753   23.687   0.5753  542.678   6.5986  542.678   6.5986 0.000000 0.000000 
1 1 1    3   24    1 o   70.300   9.1686   0.4044   0.1011   0.3241   0.1531   0.4665   0.1346   62.163   15.406   75.251   11.499 -13.08768 19.22453 
1 1 1    3   24    2 o   85.531   8.3857   0.5942   0.1138   0.6602   0.1888   0.5565   0.1426   89.499   13.550   82.406   11.045 7.093109 17.48139 
1 1 1    3   24    3 o  346.094   4.8270   9.6287   0.2685   10.010   0.4042   9.3279   0.3591  352.782   7.1302  340.578   6.5611 12.20435 9.689557 
1 1 1    3   24    4 o  210.234   5.2957   3.5536   0.1789   3.1895   0.2417   3.9951   0.2661  199.108   7.5530  222.844   7.4317 -23.73676 10.59612 
1 1 1    3   24    5 o  556.143   4.5949   24.866   0.4107   24.758   0.5785   24.976   0.5830  554.773   6.4890  557.205   6.5111 -2.432190 9.192478 
1 1 1    3   24    6 o  169.805   5.9389   2.3197   0.1621   2.1377   0.2233   2.5222   0.2356  162.674   8.5715  176.958   8.2843 -14.28429 11.92057 
1 1 1    3   24    7 o  102.069   8.2066   0.8452   0.1335   0.9455   0.1845   0.7352   0.1933  107.635   10.815   94.382   13.097 13.25298 16.98455 
1 1 1    3   24    8 o   42.665   13.980   0.1425   0.1106   0.1896   0.1489   0.0847   0.1651   49.189   16.228   42.135   16.594 7.054390 23.20991 
1 1 1    3   24    9 o   32.611   12.943   0.0472   0.1012  -0.0351   0.1344   0.1548   0.1537   31.241   13.763   46.283   16.450 -15.04110 21.44793 
1 1 1    3   24   10 o   48.955   14.500   0.2025   0.1222   0.1362   0.1580   0.3010   0.1926   44.754   16.565   59.421   18.337 -14.66739 24.71142 
1 1 1    3   24   11 o   67.780   11.841   0.3927   0.1243   0.3427   0.1590   0.4712   0.1992   62.108   15.873   72.423   17.346 -10.31547 23.51254 
1 1 1    3   24   12 o   63.345   13.101   0.3578   0.1290   0.2916   0.1843   0.4213   0.1806   55.951   18.026   67.052   16.793 -11.10093 24.63626 
1 1 1    3   24   13 o   36.991   14.856   0.0914   0.1349  -0.0230   0.1911   0.2051   0.1904   35.129   15.873   47.228   18.032 -12.09919 24.02305 
1 1 1    3   24   14 o   67.217   14.733   0.4594   0.1547   0.4744   0.2249   0.4459   0.2132   62.062   19.908   60.785   19.372 1.276676 27.77728 
1 1 1    3   24   15 o   74.852   14.030   0.5934   0.1626   0.7285   0.2332   0.4657   0.2267   74.617   19.304   56.132   19.973 18.48502 27.77671 
1 1 1    3   25    0 o  505.283   6.2323   20.536   0.5059   20.536   0.5059   20.536   0.5059  505.283   6.2323  505.283   6.2323 0.000000 0.000000 
1 1 1    3   25    1 o  562.436   4.4221   25.427   0.3997   25.267   0.5663   25.586   0.5642  560.553   6.2862  564.087   6.2241 -3.533691 8.846242 
1 1 1    3   25    2 o  612.827   4.5793   30.189   0.4510   30.550   0.6651   29.881   0.6135  616.331   6.7156  609.584   6.2631 6.746887 9.182864 
1 1 1    3   25    3 o  153.914   5.9671   1.9050   0.1476   1.8602   0.2135   1.9459   0.2043  151.770   8.7909  155.286   8.2147 -3.516632 12.03170 
1 1 1    3   25    4 o  411.923   4.7206   13.642   0.3125   13.888   0.4201   13.337   0.4675  415.527   6.2912  407.136   7.1460 8.391479 9.520709 
1 1 1    3   25    5 f  120.207   7.2313   1.1672   0.1390   1.0865   0.1830   1.2775   0.2139  115.674   9.9406  125.397   10.716 -9.723419 14.61644 
1 1 1    3   25    6 o  388.571   5.5445   12.148   0.3462   12.346   0.4645   11.901   0.5194  391.512   7.3824  384.263   8.4107 7.249756 11.19108 
1 1 1    3   25    7 o  214.757   5.5494   3.7126   0.1915   3.9104   0.2715   3.5166   0.2702  220.218   7.6711  208.798   8.0535 11.41949 11.12230 
1 1 1    3   25    8 o   29.505   12.612  -0.0024   0.1061  -0.0628   0.1405   0.0776   0.1618   30.653   13.751   41.277   16.373 -10.62432 21.38148 
1 1 1    3   25    9 o   72.232   10.300   0.4329   0.1162   0.5219   0.1585   0.3297   0.1708   78.799   12.966   61.932   16.755 16.86794 21.18581 
1 1 1    3   25   10 o   45.850   14.388   0.1751   0.1180   0.1479   0.1575   0.2100   0.1783   45.422   16.583   51.390   17.754 -5.967060 24.29368 
1 1 1    3   25   11 o   66.537   13.130   0.3866   0.1354   0.2808   0.1919   0.4916   0.1911   56.297   18.414   73.795   16.528 -17.49806 24.74305 
1 1 1    3   25   12 o   48.342   15.545   0.2132   0.1371   0.4747   0.2008  -0.0147   0.1876   69.946   17.818   36.205   16.089 33.74095 24.00666 
1 1 1    3   25   13 o   32.244   14.145   0.0128   0.1406   0.0373   0.1919  -0.0155   0.2066   37.423   16.468   36.210   16.420 1.212681 23.25519 
1 1 1    3   25   14 f   53.731   15.884   0.3109   0.1467   0.2386   0.2091   0.3810   0.2059   46.522   18.561   56.066   19.091 -9.544094 26.62707 
1 1 1    3   25   15 o   29.750   13.546   0.0154   0.1424   0.0642   0.2042  -0.0308   0.1988   34.694   15.954   31.316   14.830 3.378445 21.78245 
1 1 1    3   26    0 o  198.575   6.9261   3.1829   0.2204   3.1829   0.2204   3.1829   0.2204  198.575   6.9261  198.575   6.9261 0.000000 0.000000 
1 1 1    3   26    1 o  509.550   4.2473   20.871   0.3478   21.069   0.4945   20.677   0.4892  511.855   6.0122  507.073   6.0036 4.781403 8.496461 
1 1 1    3   26    2 o  492.177   4.3984   19.473   0.3479   19.456   0.5075   19.488   0.4778  491.825   6.4208  492.267   6.0402 -0.4418030 8.815368 
1 1 1    3   26    3 o  575.688   4.6643   26.645   0.4315   26.560   0.6203   26.725   0.6007  574.579   6.7176  576.388   6.4851 -1.809082 9.337192 
1 1 1    3   26    4 o  323.639   5.2539   8.4237   0.2732   8.2922   0.4146   8.5246   0.3633  320.906   8.0404  325.461   6.9461 -4.554779 10.62526 
1 1 1    3   26    5 o  289.419   5.5797   6.7390   0.2595   7.0213   0.3874   6.5094   0.3495  295.199   8.1672  284.283   7.6502 10.91675 11.19059 
1 1 1    3   26    6 o  243.284   5.6978   4.7640   0.2228   4.8761   0.3330   4.6732   0.2997  245.874   8.4276  240.774   7.7456 5.099945 11.44636 
1 1 1    3   26    7 o  123.282   7.6494   1.2311   0.1508   1.2372   0.2257   1.2261   0.2026  122.961   11.560  122.620   10.381 0.3410263 15.53729 
1 1 1    3   26    8 o  173.884   6.3458   2.4394   0.1773   2.7459   0.2604   2.1743   0.2422  184.136   8.7985  163.530   9.2534 20.60622 12.76867 
1 1 1    3   26    9 o  139.419   6.8788   1.5730   0.1541   1.5727   0.2217   1.5734   0.2144  138.503   10.028  138.626   9.6857 -0.1228943 13.94147 
1 1 1    3   26   10 o  157.974   7.5582   2.0327   0.1919   1.9447   0.2817   2.1089   0.2621  152.743   11.563  159.692   10.266 -6.949310 15.46270 
1 1 1    3   26   11 o   78.115   13.906   0.5392   0.1682   0.8655   0.2788   0.3526   0.2108   96.370   18.680   61.380   19.225 34.98979 26.80511 
1 1 1    3   26   12 o   45.937   15.589   0.1917   0.1373   0.4238   0.2078   0.0119   0.1829   64.701   18.841   36.662   16.107 28.03841 24.78710 
1 1 1    3   26   13 o   44.583   15.572   0.1921   0.1373   0.2800   0.2006   0.1145   0.1883   51.398   18.725   40.801   17.091 10.59713 25.35214 
1 1 1    3   26   14 o   44.974   16.183   0.2184   0.1492  -0.1823   0.2143   0.5956   0.2079   30.027   14.526   72.108   18.002 -42.08041 23.13142 
1 1 1    3   26   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   27    0 o   40.918   18.493   0.1963   0.1308   0.1963   0.1308   0.1963   0.1308   40.918   18.493   40.918   18.493 0.000000 0.000000 
1 1 1    3   27    1 o  243.442   5.0299   4.7653   0.1968   4.7193   0.2793   4.8106   0.2773  242.173   7.1762  244.512   7.0571 -2.338974 10.06482 
1 1 1    3   27    2 o  193.539   5.4110   3.0124   0.1683   2.9223   0.2391   3.1009   0.2369  190.528   7.8090  196.279   7.5114 -5.750656 10.83519 
1 1 1    3   27    3 o  156.690   6.4681   1.9756   0.1629   1.6997   0.2486   2.1830   0.2156  144.755   10.765  164.639   8.1472 -19.88417 13.50044 
1 1 1    3   27    4 o   76.805   9.1741   0.4823   0.1110   0.5572   0.1544   0.4023   0.1597   82.169   12.050   69.148   14.815 13.02140 19.09691 
1 1 1    3   27    5 o  232.092   5.8465   4.3358   0.2181   4.2696   0.2978   4.4123   0.3202  230.132   8.0527  233.900   8.5177 -3.767532 11.72170 
1 1 1    3   27    6 o   98.836   8.6869   0.7948   0.1366   1.0148   0.1925   0.5719   0.1938  111.428   10.891   82.493   15.176 28.93492 18.67922 
1 1 1    3   27    7 o  184.620   5.7679   2.7468   0.1711   2.9793   0.2399   2.5060   0.2441  192.044   7.7740  176.022   8.6313 16.02237 11.61614 
1 1 1    3   27    8 o   72.643   10.446   0.4382   0.1184   0.5601   0.1663   0.3128   0.1687   81.654   13.117   60.403   16.781 21.25127 21.29943 
1 1 1    3   27    9 o   71.276   11.318   0.4275   0.1253   0.3656   0.1701   0.5010   0.1853   64.630   16.362   75.957   15.699 -11.32652 22.67553 
1 1 1    3   27   10 o   77.383   11.290   0.5083   0.1363   0.4497   0.1969   0.5622   0.1888   70.414   17.482   79.849   15.266 -9.434746 23.20944 
1 1 1    3   27   11 o  128.250   7.8711   1.3635   0.1614   1.2530   0.2237   1.4838   0.2333  120.727   11.674  131.845   11.113 -11.11752 16.11762 
1 1 1    3   27   12 o   79.599   11.647   0.5634   0.1446   0.5903   0.2027   0.5355   0.2062   77.776   16.718   73.135   17.733 4.640709 24.37053 
1 1 1    3   27   13 o   32.911   13.922   0.0484   0.1270   0.0359   0.1732   0.0631   0.1867   35.706   15.679   37.907   16.471 -2.200630 22.74050 
1 1 1    3   27   14 o   30.832   13.737   0.0206   0.1377   0.0522   0.1929  -0.0121   0.1965   35.641   16.042   33.370   15.453 2.271175 22.27402 
1 1 1    3   28    0 o   46.735   18.572   0.2442   0.1347   0.2442   0.1347   0.2442   0.1347   46.735   18.572   46.735   18.572 0.000000 0.000000 
1 1 1    3   28    1 o  231.184   5.1616   4.2985   0.1918   4.2161   0.2711   4.3809   0.2712  228.844   7.3727  233.281   7.2356 -4.437347 10.33007 
1 1 1    3   28    2 o  333.387   5.3158   8.9404   0.2848   9.1585   0.4282   8.7674   0.3814  337.205   7.9025  329.995   7.1913 7.210449 10.68477 
1 1 1    3   28    3 o  151.984   6.2134   1.8591   0.1518   1.9960   0.2265   1.7477   0.2044  157.076   9.0125  146.987   8.6915 10.08936 12.52067 
1 1 1    3   28    4 o  179.492   5.9749   2.5934   0.1723   2.5934   0.2380   2.5934   0.2499  179.341   8.2573  179.310   8.6733 0.3065491E-01 11.97536 
1 1 1    3   28    5 o  137.164   7.0914   1.5205   0.1558   1.6415   0.2152   1.3873   0.2258  142.219   9.4695  130.471   10.868 11.74861 14.41502 
1 1 1    3   28    6 o  138.653   7.0138   1.5548   0.1558   1.2254   0.2162   1.9102   0.2246  122.395   11.114  153.401   9.1530 -31.00522 14.39781 
1 1 1    3   28    7 o   89.353   8.7034   0.6528   0.1234   0.6283   0.1734   0.6779   0.1756   86.769   12.825   90.291   12.430 -3.521828 17.85980 
1 1 1    3   28    8 o   45.875   13.883   0.1759   0.1111   0.1985   0.1604   0.1550   0.1540   49.946   16.850   46.006   16.454 3.939999 23.55099 
1 1 1    3   28    9 o   67.277   12.272   0.3870   0.1278   0.5276   0.1694   0.2012   0.1947   78.228   13.986   51.161   18.475 27.06708 23.17138 
1 1 1    3   28   10 o   49.641   14.730   0.2178   0.1260   0.2890   0.1779   0.1463   0.1784   56.544   17.653   45.558   17.439 10.98589 24.81477 
1 1 1    3   28   11 o   36.873   14.190   0.0935   0.1185   0.1698   0.1644   0.0110   0.1710   45.462   16.882   36.031   15.708 9.430069 23.05963 
1 1 1    3   28   12 o   55.812   14.294   0.2964   0.1288   0.2905   0.1790   0.3027   0.1853   53.756   17.797   54.651   18.108 -0.8949738 25.38983 
1 1 1    3   28   13 o   43.881   15.153   0.1894   0.1298   0.4344   0.1868  -0.0397   0.1806   63.263   17.686   32.729   15.034 30.53448 23.21186 
1 1 1    3   28   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   29    0 o  206.010   10.139   3.4498   0.3338   3.4498   0.3338   3.4498   0.3338  206.010   10.139  206.010   10.139 0.000000 0.000000 
1 1 1    3   29    1 o  152.266   6.7379   1.8667   0.1649   1.7041   0.2204   2.0734   0.2484  145.028   9.5089  160.005   9.7084 -14.97656 13.58938 
1 1 1    3   29    2 o  255.269   5.9553   5.2447   0.2443   4.9970   0.3510   5.4774   0.3402  248.917   8.7760  260.676   8.1208 -11.75877 11.95677 
1 1 1    3   29    3 o  323.671   4.9347   8.4287   0.2567   8.5404   0.3670   8.3218   0.3591  325.589   7.0153  321.403   6.9520 4.186432 9.876428 
1 1 1    3   29    4 o  246.426   5.3247   4.8881   0.2109   4.9286   0.3011   4.8491   0.2954  247.218   7.5801  245.226   7.4949 1.992065 10.65977 
1 1 1    3   29    5 o   65.034   12.087   0.3544   0.1217   0.3764   0.1700   0.3313   0.1742   66.476   16.086   62.481   16.931 3.994690 23.35421 
1 1 1    3   29    6 o  124.091   7.3776   1.2484   0.1465   1.5800   0.2214   0.9902   0.1953  139.188   9.9627  109.768   11.231 29.41958 15.01271 
1 1 1    3   29    7 o   80.661   9.6570   0.5367   0.1227   0.7366   0.1799   0.3627   0.1678   94.059   12.185   64.798   16.166 29.26177 20.24414 
1 1 1    3   29    8 o  102.916   8.0830   0.8671   0.1326   0.8582   0.1869   0.8761   0.1881  101.379   11.688  102.459   11.633 -1.080299 16.49056 
1 1 1    3   29    9 o  111.350   8.7809   1.0240   0.1558   0.9984   0.2097   1.0557   0.2329  108.579   12.232  111.182   13.300 -2.603127 18.06975 
1 1 1    3   29   10 o   27.217   12.533  -0.0794   0.1266   0.1749   0.1829  -0.3134   0.1754   47.361   17.765   25.588   12.545 21.77312 21.74834 
1 1 1    3   29   11 o   61.291   13.927   0.3455   0.1341   0.4247   0.1883   0.2641   0.1909   66.004   17.480   52.875   18.365 13.12893 25.35391 
1 1 1    3   29   12 o   27.588   12.517  -0.0399   0.1202  -0.1395   0.1682   0.0642   0.1719   28.801   13.640   37.845   16.113 -9.043312 21.11098 
1 1 1    3   29   13 o   36.541   14.692   0.1050   0.1321  -0.0425   0.1838   0.2626   0.1900   32.464   15.003   48.705   18.136 -16.24136 23.53796 
1 1 1    3   30    0 o  133.060   10.223   1.4558   0.2156   1.4558   0.2156   1.4558   0.2156  133.060   10.223  133.060   10.223 0.000000 0.000000 
1 1 1    3   30    1 o  261.088   5.1806   5.4854   0.2174   5.4704   0.3110   5.4997   0.3039  260.524   7.4291  261.242   7.2387 -0.7176208 10.37254 
1 1 1    3   30    2 o  282.321   5.3074   6.4151   0.2408   6.6665   0.3614   6.2144   0.3229  287.516   7.8218  277.667   7.2365 9.848175 10.65588 
1 1 1    3   30    3 o   94.276   8.3974   0.7231   0.1259   0.9091   0.1874   0.5701   0.1700  105.342   11.243   82.755   13.226 22.58646 17.35835 
1 1 1    3   30    4 o  153.153   6.2144   1.8904   0.1529   1.8593   0.2244   1.9174   0.2090  151.327   9.2716  153.810   8.4898 -2.482407 12.57139 
1 1 1    3   30    5 o   46.748   13.562   0.1825   0.1078   0.2596   0.1561   0.1121   0.1491   55.616   16.371   42.585   16.028 13.03072 22.91082 
1 1 1    3   30    6 o   98.298   7.9354   0.7876   0.1243   0.8604   0.1761   0.7154   0.1754  102.154   10.898   92.773   12.049 9.381393 16.24604 
1 1 1    3   30    7 o   43.734   13.816   0.1574   0.1087   0.1644   0.1509   0.1499   0.1566   46.489   16.318   45.650   16.557 0.8390694 23.24657 
1 1 1    3   30    8 o  142.245   6.9623   1.6449   0.1591   1.5774   0.2120   1.7318   0.2408  138.269   9.6029  144.571   10.436 -6.302170 14.18205 
1 1 1    3   30    9 o   71.834   11.412   0.4420   0.1273   0.4228   0.1859   0.4590   0.1747   68.018   17.045   71.490   15.644 -3.471794 23.13635 
1 1 1    3   30   10 o   54.377   14.850   0.2705   0.1334   0.1081   0.1919   0.4224   0.1856   43.252   17.594   66.902   17.178 -23.65022 24.58954 
1 1 1    3   30   11 o   44.157   15.029   0.1736   0.1276   0.1598   0.1798   0.1877   0.1811   44.952   17.429   46.904   17.660 -1.952202 24.81215 
1 1 1    3   30   12 o   65.631   13.737   0.4080   0.1402   0.4181   0.1922   0.3965   0.2050   63.027   18.054   60.633   18.953 2.394009 26.17569 
1 1 1    3   31    0 o   67.558   17.233   0.4371   0.1617   0.4371   0.1617   0.4371   0.1617   67.558   17.233   67.558   17.233 0.000000 0.000000 
1 1 1    3   31    1 o  262.509   5.3611   5.5481   0.2262   5.1495   0.3305   5.8993   0.3102  252.570   8.1416  270.479   7.1361 -17.90858 10.82640 
1 1 1    3   31    2 o  256.181   5.3265   5.2845   0.2193   5.3423   0.3264   5.2370   0.2960  257.247   7.8956  254.796   7.2301 2.450455 10.70580 
1 1 1    3   31    3 o  265.371   5.5663   5.6733   0.2374   5.6444   0.3539   5.6968   0.3200  264.264   8.3337  265.637   7.4971 -1.373657 11.20968 
1 1 1    3   31    4 o  207.044   5.7070   3.4557   0.1899   3.2404   0.2889   3.6193   0.2519  200.008   8.9897  211.652   7.4067 -11.64432 11.64790 
1 1 1    3   31    5 o   53.641   13.013   0.2453   0.1110   0.2789   0.1623   0.2158   0.1522   57.284   16.640   51.326   16.369 5.957661 23.34222 
1 1 1    3   31    6 o  162.325   6.3573   2.1310   0.1658   2.3217   0.2506   1.9826   0.2212  168.565   9.2886  155.847   8.8675 12.71855 12.84178 
1 1 1    3   31    7 o  119.925   7.1878   1.1724   0.1379   1.4612   0.1981   0.9009   0.1921  133.313   9.3039  103.769   11.723 29.54403 14.96645 
1 1 1    3   31    8 o  201.204   6.8102   3.2965   0.2202   3.4821   0.3346   3.1546   0.2925  205.140   10.150  195.711   9.2990 9.429672 13.76538 
1 1 1    3   31    9 o   95.120   9.1090   0.7562   0.1375   0.7032   0.1932   0.8106   0.1959   89.495   13.881   96.715   12.926 -7.220924 18.96727 
1 1 1    3   31   10 o  118.351   8.2054   1.1672   0.1551   1.4404   0.2206   0.9004   0.2181  129.990   10.656  100.601   13.855 29.38833 17.47937 
1 1 1    3   31   11 o   91.554   10.434   0.7266   0.1508   1.0607   0.2136   0.3947   0.2129  109.276   12.381   62.020   19.300 47.25514 22.92965 
1 1 1    3   31   12 o   50.930   20.743   0.2758   0.2671   0.1888   0.3110   0.5207   0.5216   47.956   21.037   59.290   26.554 -11.33434 33.87688 
1 1 1    3   32    0 o   93.136   12.582   0.7441   0.1786   0.7441   0.1786   0.7441   0.1786   93.136   12.582   93.136   12.582 0.000000 0.000000 
1 1 1    3   32    1 o   91.809   8.4573   0.6873   0.1234   0.6435   0.1766   0.7291   0.1724   87.947   12.876   93.987   11.668 -6.040054 17.37632 
1 1 1    3   32    2 o  193.666   5.8562   3.0237   0.1823   2.7269   0.2659   3.2866   0.2503  183.498   9.0179  201.661   7.7233 -18.16351 11.87313 
1 1 1    3   32    3 o  226.700   5.5474   4.1433   0.2021   4.1150   0.2794   4.1744   0.2927  225.569   7.7081  227.132   8.0182 -1.562531 11.12230 
1 1 1    3   32    4 o  204.270   5.9217   3.3679   0.1944   3.3614   0.2789   3.3740   0.2711  203.579   8.5255  204.018   8.2676 -0.4385834 11.87595 
1 1 1    3   32    5 o  144.699   6.4257   1.6934   0.1494   1.6437   0.2064   1.7480   0.2165  141.816   9.1062  146.220   9.2634 -4.403580 12.98979 
1 1 1    3   32    6 o  113.106   8.2728   1.0473   0.1493   1.0444   0.2027   1.0508   0.2208  112.020   11.420  111.998   12.481 0.2218628E-01 16.91718 
1 1 1    3   32    7 o  306.108   6.9044   7.6214   0.3396   7.5437   0.5066   7.6849   0.4577  302.198   10.433  305.862   9.3121 -3.664490 13.98415 
1 1 1    3   32    8 o  117.188   8.1857   1.1329   0.1532   1.1325   0.2019   1.1334   0.2352  115.996   10.960  115.032   12.948 0.9642181 16.96370 
1 1 1    3   32    9 o   46.952   15.165   0.1931   0.1303   0.2218   0.1820   0.1628   0.1868   50.762   17.913   46.732   17.854 4.029816 25.29133 
1 1 1    3   32   10 o   51.276   15.045   0.2423   0.1321   0.5612   0.1947  -0.0296   0.1797   77.525   16.149   34.939   15.623 42.58613 22.46916 
1 1 1    3   32   11 o  100.994   10.093   0.8846   0.1616   0.8939   0.2093   0.8709   0.2544   98.767   13.544   93.804   17.518 4.963432 22.14291 
1 1 1    3   33    0 f  127.585   9.2210   1.3431   0.1868   1.3431   0.1868   1.3431   0.1868  127.585   9.2210  127.585   9.2210 0.000000 0.000000 
1 1 1    3   33    1 o  172.294   5.8991   2.3949   0.1633   2.1821   0.2232   2.6405   0.2397  163.887   8.5027  180.560   8.2609 -16.67252 11.85490 
1 1 1    3   33    2 o  102.137   7.5215   0.8486   0.1226   0.7517   0.1648   0.9686   0.1834   95.416   10.947  108.526   10.653 -13.10997 15.27473 
1 1 1    3   33    3 o  189.320   5.6524   2.8928   0.1720   2.6421   0.2421   3.1481   0.2443  180.457   8.3485  197.118   7.7125 -16.66151 11.36577 
1 1 1    3   33    4 o  242.101   5.4540   4.7323   0.2122   4.7454   0.3110   4.7208   0.2903  241.767   8.0038  241.296   7.4858 0.4710541 10.95893 
1 1 1    3   33    5 o   51.371   13.123   0.2273   0.1087   0.2020   0.1492   0.2561   0.1588   49.538   16.237   54.664   16.610 -5.126270 23.22765 
1 1 1    3   33    6 o  103.046   8.3597   0.8728   0.1372   1.0329   0.1963   0.7198   0.1919  111.244   11.132   91.868   13.394 19.37611 17.41574 
1 1 1    3   33    7 o   76.021   12.541   0.4966   0.1479   0.7440   0.2091   0.2489   0.2092   92.503   14.544   54.609   19.211 37.89419 24.09496 
1 1 1    3   33    8 o   36.771   13.752   0.0937   0.1094   0.2228   0.1605  -0.0185   0.1496   50.666   16.856   33.092   14.552 17.57454 22.26816 
1 1 1    3   33    9 o   95.301   9.2154   0.7625   0.1394   0.7969   0.1968   0.7279   0.1974   95.401   13.189   90.655   14.002 4.745506 19.23548 
1 1 1    3   33   10 o   99.398   9.8738   0.8444   0.1556   0.9290   0.2180   0.7564   0.2222  101.648   13.694   89.934   15.962 11.71378 21.03167 
1 1 1    3   34    0 o  133.567   9.0034   1.4733   0.1912   1.4733   0.1912   1.4733   0.1912  133.567   9.0034  133.567   9.0034 0.000000 0.000000 
1 1 1    3   34    1 o  121.749   6.7994   1.2028   0.1325   1.5256   0.1948   0.9245   0.1808  136.718   8.9131  105.848   10.779 30.87054 13.98674 
1 1 1    3   34    2 o  128.761   6.8039   1.3454   0.1403   1.2337   0.1978   1.4585   0.1990  122.533   10.136  133.512   9.3332 -10.97916 13.77876 
1 1 1    3   34    3 o   57.756   12.451   0.2852   0.1122   0.2074   0.1610   0.3585   0.1563   50.613   16.881   64.279   15.348 -13.66596 22.81514 
1 1 1    3   34    4 o   65.645   11.743   0.3655   0.1193   0.2203   0.1672   0.5161   0.1704   51.775   17.202   77.543   14.194 -25.76863 22.30209 
1 1 1    3   34    5 o   61.309   11.395   0.3201   0.1081   0.2653   0.1520   0.3762   0.1539   55.193   16.127   65.574   14.934 -10.38057 21.97948 
1 1 1    3   34    6 o  142.336   7.5627   1.6571   0.1724   2.2155   0.2570   1.2005   0.2324  163.691   9.8144  119.295   12.298 44.39552 15.73444 
1 1 1    3   34    7 o   40.666   14.486   0.1269   0.1193   0.1017   0.1730   0.1498   0.1647   42.481   16.903   45.277   16.883 -2.795883 23.89013 
1 1 1    3   34    8 o   75.774   11.548   0.4934   0.1362   0.6562   0.1954   0.3396   0.1899   86.079   14.647   60.598   18.108 25.48096 23.29072 
1 1 1    3   34    9 o   38.927   14.656   0.1109   0.1247   0.4116   0.1812  -0.1599   0.1719   65.983   16.985   29.288   13.847 36.69492 21.91406 
1 1 1    3   35    0 o  214.314   7.4388   3.7501   0.2555   3.7501   0.2555   3.7501   0.2555  214.314   7.4388  214.314   7.4388 0.000000 0.000000 
1 1 1    3   35    1 o   44.291   12.942   0.1656   0.0979   0.2197   0.1366   0.1085   0.1403   50.921   15.392   41.194   15.539 9.727257 21.87134 
1 1 1    3   35    2 o  114.550   6.8173   1.0671   0.1249   0.8179   0.1730   1.3385   0.1806   99.205   11.041  127.850   8.8429 -28.64539 14.14541 
1 1 1    3   35    3 o   77.072   9.5214   0.4929   0.1154   0.2659   0.1604   0.7366   0.1662   55.536   16.652   93.949   11.233 -38.41355 20.08633 
1 1 1    3   35    4 o  104.414   8.3386   0.8949   0.1387   0.9918   0.1982   0.8018   0.1943  108.961   11.491   97.426   12.716 11.53463 17.13817 
1 1 1    3   35    5 o   38.701   13.953   0.1093   0.1110   0.1916   0.1561   0.0252   0.1578   48.566   16.624   36.780   15.538 11.78582 22.75534 
1 1 1    3   35    6 o   80.584   10.733   0.5471   0.1355   0.7667   0.1875   0.3072   0.1961   94.861   12.616   58.821   18.557 36.04075 22.43941 
1 1 1    3   35    7 o   41.249   14.972   0.1282   0.1281   0.1382   0.1895   0.1198   0.1739   45.836   17.856   43.623   17.075 2.212742 24.70593 
1 1 1    3   35    8 o   50.668   14.397   0.2307   0.1227   0.2039   0.1696   0.2601   0.1779   48.972   17.290   53.665   17.738 -4.692719 24.77036 
1 1 1    3   35    9 o   59.412   28.720  -0.1647   0.8338  -0.1647   0.8338   0.0000   0.0000   59.412   28.720  ?   ?  0.000000 28.71999 
1 1 1    3   36    0 o  143.039   9.0387   1.6993   0.2059   1.6993   0.2059   1.6993   0.2059  143.039   9.0387  143.039   9.0387 0.000000 0.000000 
1 1 1    3   36    1 o  135.888   6.5040   1.4961   0.1420   1.7294   0.2076   1.2907   0.1948  145.305   8.9326  125.210   9.7563 20.09509 13.22789 
1 1 1    3   36    2 o  101.585   7.6123   0.8436   0.1234   0.8001   0.1767   0.8849   0.1723   97.865   11.452  103.276   10.530 -5.410912 15.55723 
1 1 1    3   36    3 o   93.174   8.1983   0.7130   0.1215   0.6417   0.1697   0.7881   0.1741   87.103   12.478   97.065   11.376 -9.961510 16.88506 
1 1 1    3   36    4 o   82.491   9.9654   0.5671   0.1294   0.4819   0.1788   0.6607   0.1875   74.146   15.509   87.832   13.736 -13.68593 20.71736 
1 1 1    3   36    5 o   52.558   14.232   0.2416   0.1232   0.2704   0.1679   0.2082   0.1812   55.577   17.117   50.847   17.880 4.730732 24.75241 
1 1 1    3   36    6 o  102.307   8.7921   0.8666   0.1431   0.7700   0.1865   1.0051   0.2233   94.962   12.525  108.402   13.086 -13.44007 18.11441 
1 1 1    3   36    7 o   73.975   13.942   0.4837   0.1597   0.4133   0.2171   0.5667   0.2356   66.208   19.252   77.543   19.045 -11.33475 27.08080 
1 1 1    3   37    0 o   27.060   16.529   0.0669   0.1364   0.0669   0.1364   0.0669   0.1364   27.060   16.529   27.060   16.529 0.000000 0.000000 
1 1 1    3   37    1 o   44.518   13.208   0.1679   0.1013   0.2319   0.1452   0.1072   0.1414   52.084   15.897   41.014   15.565 11.06989 22.24855 
1 1 1    3   37    2 o   48.899   12.932   0.2062   0.1032   0.1250   0.1461   0.2869   0.1457   42.734   15.908   57.291   15.465 -14.55650 22.18652 
1 1 1    3   37    3 o  126.935   6.7793   1.3120   0.1378   1.4003   0.1985   1.2299   0.1914  130.321   9.5469  121.995   9.8454 8.326218 13.71408 
1 1 1    3   37    4 o   94.421   8.5851   0.7354   0.1288   0.7257   0.1882   0.7440   0.1768   92.268   13.054   93.848   11.997 -1.580276 17.72974 
1 1 1    3   37    5 o   94.536   9.8667   0.7457   0.1477   0.9394   0.2118   0.5623   0.2060  104.982   12.821   79.254   16.704 25.72889 21.05689 
1 1 1    3   37    6 o   89.340   12.458   0.6867   0.1740   0.8452   0.2067   0.3013   0.3223   98.808   13.361   60.583   23.375 38.22500 26.92441 
1 1 1    3   38    0 o  207.150   7.8366   3.5362   0.2600   3.5362   0.2600   3.5362   0.2600  207.150   7.8366  207.150   7.8366 0.000000 0.000000 
1 1 1    3   38    1 f   56.270   12.179   0.2725   0.1069   0.3950   0.1553   0.1620   0.1475   67.254   14.772   45.778   16.128 21.47685 21.87029 
1 1 1    3   38    2 o   42.908   13.626   0.1532   0.1056   0.2178   0.1506   0.0909   0.1480   50.719   16.293   40.176   15.747 10.54308 22.65902 
1 1 1    3   38    3 o  138.729   6.7263   1.5646   0.1500   1.6081   0.2148   1.5232   0.2095  139.485   9.6409  135.727   9.6664 3.758484 13.65233 
1 1 1    3   38    4 o  114.339   8.5230   1.0783   0.1555   1.0318   0.2275   1.1190   0.2129  109.918   13.142  115.225   11.661 -5.307228 17.56956 
1 1 1    3   38    5 o   93.186   37.950   1.1074   0.8940   1.1074   0.8940   0.0000   0.0000   93.186   37.950  ?   ?  0.000000 37.94976 
1 1 1    3   39    0 o   48.979   30.877   0.4367   0.5147   0.4367   0.5147   0.4367   0.5147   48.979   30.877   48.979   30.877 0.000000 0.000000 
1 1 1    3   39    1 o  118.890   19.946   1.2798   0.3676   1.7006   0.6184   1.0498   0.4571  128.519   30.415  102.574   27.264 25.94453 40.84610 
1 1 1    3   39    2 o   64.629   27.158   0.2379   0.4779   0.2379   0.4779   0.0000   0.0000   64.629   27.158  ?   ?  0.000000 27.15754 
1 1 1    4    1    2 o  740.508   3.2894   44.062   0.3914   43.934   0.5527   44.190   0.5544  739.415   4.6517  741.568   4.6525 -2.152710 6.579010 
1 1 1    4    1    3 o  620.636   3.8132   30.952   0.3803   31.313   0.5364   30.587   0.5393  624.225   5.3476  616.942   5.4394 7.283142 7.627845 
1 1 1    4    1    4 o  774.909   4.3130   48.253   0.5371   48.314   0.7804   48.198   0.7403  775.354   6.2631  774.432   5.9488 0.9219971 8.637954 
1 1 1    4    1    5 o  505.086   3.4894   20.500   0.2832   20.449   0.4008   20.551   0.4003  504.436   4.9439  505.692   4.9262 -1.255310 6.979217 
1 1 1    4    1    6 f  662.884   3.6929   35.312   0.3934   35.058   0.5569   35.565   0.5558  660.442   5.2468  665.203   5.1996 -4.760742 7.386753 
1 1 1    4    1    7 o  322.604   4.1409   8.3658   0.2147   8.6198   0.2992   8.0963   0.3082  327.404   5.6865  317.289   6.0445 10.11530 8.298932 
1 1 1    4    1    8 o  328.338   4.3149   8.6673   0.2277   8.9302   0.3368   8.4462   0.3089  333.166   6.2910  324.034   5.9329 9.131531 8.647283 
1 1 1    4    1    9 o  371.962   4.1233   11.123   0.2465   11.356   0.3513   10.897   0.3458  375.744   5.8188  368.067   5.8469 7.676544 8.248949 
1 1 1    4    1   10 o  853.566   4.4169   58.576   0.6058   57.685   0.8520   59.487   0.8616  846.793   6.2613  859.918   6.2353 -13.12531 8.836489 
1 1 1    4    1   11 o  464.587   4.4981   17.356   0.3358   17.192   0.4744   17.520   0.4755  462.213   6.3863  466.616   6.3412 -4.402557 8.999720 
1 1 1    4    1   12 o  309.109   4.8370   7.6864   0.2403   7.5390   0.3403   7.8329   0.3393  305.940   6.9222  311.863   6.7696 -5.923309 9.682116 
1 1 1    4    1   13 o   77.683   9.5078   0.4955   0.1162   0.4384   0.1644   0.5525   0.1643   71.992   14.706   81.408   12.998 -9.416557 19.62661 
1 1 1    4    1   14 o   89.258   12.332   0.6657   0.1722   0.5869   0.2080   0.8374   0.3069   82.592   16.248   97.657   20.222 -15.06490 25.94086 
1 1 1    4    1   15 o  123.075   9.7612   1.2583   0.1915   0.5516   0.3451   1.5727   0.2302   75.724   24.691  137.328   10.509 -61.60399 26.83389 
1 1 1    4    1   16 o  101.996   9.2114   0.8840   0.1494   0.7754   0.2101   0.9949   0.2123   91.766   14.747  105.740   12.754 -13.97309 19.49715 
1 1 1    4    1   17 o   51.651   14.989   0.2890   0.1317   0.2659   0.1942   0.3088   0.1792   46.959   18.140   50.467   17.780 -3.508343 25.40054 
1 1 1    4    1   18 o   32.569   13.881   0.1359   0.1278  -0.0683   0.1860   0.3186   0.1759   26.587   13.011   41.615   16.877 -15.02856 21.31019 
1 1 1    4    1   19 o   29.329   13.397   0.1905   0.1407  -0.1874   0.2023   0.5449   0.1959   21.561   10.958   40.005   17.120 -18.44374 20.32692 
1 1 1    4    1   20 o   26.725   12.700   0.3573   0.1482   0.1095   0.2154   0.5804   0.2044   20.171   10.338   26.653   13.159 -6.481991 16.73388 
1 1 1    4    2    0 o  821.329   4.6777   54.210   0.6173   54.210   0.6173   54.210   0.6173  821.329   4.6777  821.329   4.6777 0.000000 0.000000 
1 1 1    4    2    1 o  1310.13   3.8279  137.924   0.8059  139.622   1.1536  136.305   1.1264  1318.12   5.4459  1302.37   5.3819 15.75049 7.656505 
1 1 1    4    2    2 o  203.598   3.3563   3.3308   0.1098   3.3279   0.1549   3.3338   0.1556  203.502   4.7382  203.683   4.7552 -0.1806030 6.712818 
1 1 1    4    2    3 o  719.164   3.7119   41.559   0.4290   41.773   0.6067   41.345   0.6066  720.989   5.2364  717.285   5.2629 3.703247 7.424158 
1 1 1    4    2    4 o  703.336   3.8945   39.751   0.4402   39.820   0.6152   39.677   0.6301  703.924   5.4385  702.657   5.5801 1.266235 7.791936 
1 1 1    4    2    5 o  666.137   3.5664   35.657   0.3818   35.573   0.5398   35.742   0.5400  665.317   5.0488  666.896   5.0389 -1.579041 7.133109 
1 1 1    4    2    6 o  165.101   3.7411   2.1906   0.0993   2.3053   0.1420   2.0810   0.1388  169.356   5.2183  160.902   5.3672 8.453812 7.485857 
1 1 1    4    2    7 o  141.107   4.5189   1.6007   0.1025   1.7644   0.1432   1.4292   0.1466  148.115   6.0180  133.108   6.8792 15.00633 9.140040 
1 1 1    4    2    8 o  408.664   4.0978   13.426   0.2691   13.515   0.3876   13.343   0.3740  409.907   5.8835  407.292   5.7136 2.614899 8.201262 
1 1 1    4    2    9 o  147.413   4.6883   1.7472   0.1111   1.8937   0.1598   1.6102   0.1545  153.422   6.4796  141.462   6.7968 11.95970 9.390491 
1 1 1    4    2   10 o  104.137   5.9299   0.8751   0.0988   1.0648   0.1448   0.7096   0.1352  114.739   7.9003   93.416   9.1245 21.32279 12.06943 
1 1 1    4    2   11 o  223.854   4.8578   4.0299   0.1747   3.9116   0.2486   4.1455   0.2457  220.440   7.0164  226.951   6.7379 -6.510773 9.727760 
1 1 1    4    2   12 o  207.781   5.2440   3.4738   0.1751   3.0107   0.2443   3.9634   0.2511  193.263   7.8653  221.812   7.0450 -28.54924 10.55909 
1 1 1    4    2   13 o  169.529   6.2120   2.3165   0.1692   2.4880   0.2444   2.1584   0.2346  175.434   8.6675  163.120   8.9847 12.31410 12.48397 
1 1 1    4    2   14 o   91.569   11.707   0.6979   0.1683   0.7709   0.2092   0.5640   0.2834   95.636   14.032   79.670   21.593 15.96645 25.75192 
1 1 1    4    2   15 o   43.300   15.888   0.1387   0.1448   0.0676   0.2534   0.1733   0.1765   46.502   19.669   47.722   17.535 -1.219917 26.35004 
1 1 1    4    2   16 o  116.502   8.5815   1.1448   0.1595   1.0096   0.2299   1.2703   0.2215  105.465   13.904  120.483   11.585 -15.01743 18.09837 
1 1 1    4    2   17 o   63.168   13.779   0.4103   0.1359   0.3662   0.2015   0.4472   0.1841   53.260   18.843   61.091   17.721 -7.831013 25.86624 
1 1 1    4    2   18 o   41.237   15.462   0.2669   0.1385   0.4109   0.2033   0.1421   0.1893   44.132   18.049   32.567   15.112 11.56436 23.54041 
1 1 1    4    2   19 o   24.528   11.771   0.0642   0.1341   0.1118   0.2054   0.0289   0.1771   25.950   12.879   24.199   12.002 1.750883 17.60434 
1 1 1    4    2   20 o   23.853   11.687   0.2772   0.1515  -0.0115   0.2182   0.5461   0.2106   19.102   9.8190   25.267   12.621 -6.165863 15.99033 
1 1 1    4    3    0 o   75.339   4.5163   0.4610   0.0542   0.4610   0.0542   0.4610   0.0542   75.339   4.5163   75.339   4.5163 0.000000 0.000000 
1 1 1    4    3    1 o  851.169   3.3812   58.215   0.4625   58.043   0.6526   58.389   0.6555  849.889   4.7784  852.413   4.7853 -2.524536 6.762607 
1 1 1    4    3    2 o  570.243   3.2426   26.129   0.2971   26.063   0.4194   26.196   0.4210  569.507   4.5831  570.954   4.5886 -1.447571 6.485348 
1 1 1    4    3    3 o  2009.83   5.6139  324.616   1.8132  324.671   2.5623  324.562   2.5661  2009.84   7.9332  2009.50   7.9466 0.3386230 11.22870 
1 1 1    4    3    4 o  236.602   4.0278   4.4984   0.1531   4.6314   0.2196   4.3726   0.2136  240.062   5.6934  233.260   5.6995 6.801346 8.055940 
1 1 1    4    3    5 o  435.045   3.4716   15.209   0.2427   15.093   0.3419   15.327   0.3446  433.362   4.9090  436.708   4.9107 -3.345398 6.943611 
1 1 1    4    3    6 o  535.059   3.6398   23.007   0.3130   23.011   0.4429   23.004   0.4423  535.048   5.1510  534.968   5.1449 0.8026123E-01 7.280283 
1 1 1    4    3    7 o  396.096   3.9411   12.612   0.2509   12.425   0.3502   12.809   0.3596  393.066   5.5436  399.091   5.6065 -6.024689 7.884482 
1 1 1    4    3    8 o  161.754   4.4775   2.1036   0.1164   2.0417   0.1691   2.1592   0.1604  159.300   6.6076  163.835   6.0919 -4.534607 8.987308 
1 1 1    4    3    9 o  296.113   4.2075   7.0490   0.2002   6.9972   0.2847   7.0996   0.2816  294.944   6.0076  297.099   5.8976 -2.155060 8.418596 
1 1 1    4    3   10 o  614.945   4.3219   30.402   0.4271   30.202   0.6064   30.598   0.6016  612.744   6.1588  616.758   6.0697 -4.014099 8.647099 
1 1 1    4    3   11 o  186.665   5.4102   2.8027   0.1623   2.6218   0.2347   2.9686   0.2247  180.416   8.0948  192.022   7.2805 -11.60661 10.88724 
1 1 1    4    3   12 o  195.314   5.3954   3.0698   0.1693   2.8166   0.2378   3.3302   0.2412  186.920   7.9178  203.295   7.3825 -16.37526 10.82557 
1 1 1    4    3   13 o  215.360   5.7936   3.7370   0.2005   3.5922   0.2842   3.8804   0.2829  210.824   8.3899  219.172   8.0315 -8.347717 11.61449 
1 1 1    4    3   14 o  172.179   8.4748   2.4084   0.2345   2.3673   0.2765   2.5136   0.4423  170.005   10.169  172.780   16.118 -2.775543 19.05753 
1 1 1    4    3   15 o   84.044   12.233   0.6045   0.1604   0.6376   0.2587   0.5838   0.2044   82.754   19.730   80.773   16.309 1.981606 25.59773 
1 1 1    4    3   16 o   42.900   15.167   0.1611   0.1305   0.1177   0.1947   0.1966   0.1760   42.826   17.605   47.096   17.471 -4.270050 24.80278 
1 1 1    4    3   17 o   27.662   12.734  -0.0291   0.1306  -0.0147   0.1979  -0.0402   0.1737   33.068   15.381   30.651   14.308 2.417336 21.00697 
1 1 1    4    3   18 o   36.134   15.147   0.2082   0.1481   0.2145   0.2282   0.2036   0.1946   34.421   16.173   34.557   15.773 -0.1356773 22.59126 
1 1 1    4    3   19 o   36.055   15.185   0.3378   0.1500   0.6554   0.2267   0.0906   0.2000   39.473   17.605   25.485   12.659 13.98853 21.68314 
1 1 1    4    3   20 o   20.427   10.595   0.4035   0.3788   0.4331   0.4718   0.3499   0.6353   20.140   10.471   19.766   10.292 0.3739128 14.68249 
1 1 1    4    4    0 o  158.766   5.8995   2.0339   0.1500   2.0339   0.1500   2.0339   0.1500  158.766   5.8995  158.766   5.8995 0.000000 0.000000 
1 1 1    4    4    1 o  538.922   3.6691   23.338   0.3178   23.542   0.4507   23.136   0.4481  541.260   5.1814  536.566   5.1968 4.693542 7.338498 
1 1 1    4    4    2 o  662.880   3.6412   35.309   0.3879   35.195   0.5481   35.422   0.5489  661.793   5.1540  663.925   5.1451 -2.131653 7.282613 
1 1 1    4    4    3 o  176.999   3.8411   2.5174   0.1093   2.5514   0.1541   2.4831   0.1549  178.182   5.3830  175.782   5.4831 2.399902 7.683780 
1 1 1    4    4    4 o  104.124   3.8319   0.8712   0.0641   0.8353   0.0915   0.9058   0.0899  101.797   5.6159  106.167   5.2671 -4.370056 7.699382 
1 1 1    4    4    5 o  661.094   3.5867   35.120   0.3810   35.330   0.5393   34.911   0.5385  663.033   5.0615  659.084   5.0839 3.949646 7.173920 
1 1 1    4    4    6 o  474.290   3.8687   18.079   0.2949   18.134   0.4248   18.028   0.4096  474.945   5.5656  473.565   5.3825 1.380920 7.742609 
1 1 1    4    4    7 o  404.820   4.1331   13.174   0.2689   12.720   0.3747   13.657   0.3861  397.678   5.8629  412.064   5.8304 -14.38568 8.268494 
1 1 1    4    4    8 o  127.780   4.7358   1.3128   0.0972   1.4078   0.1432   1.2315   0.1325  132.103   6.7684  123.538   6.6980 8.564896 9.522307 
1 1 1    4    4    9 o  128.986   4.9644   1.3378   0.1029   1.2130   0.1454   1.4629   0.1456  122.548   7.4188  134.844   6.7209 -12.29580 10.01044 
1 1 1    4    4   10 o  174.094   5.3288   2.4374   0.1491   2.4439   0.2203   2.4319   0.2025  174.238   7.8668  173.833   7.2497 0.4058228 10.69788 
1 1 1    4    4   11 o  292.400   5.7819   6.8784   0.2717   6.9401   0.4464   6.8420   0.3424  293.398   9.4689  291.517   7.3085 1.881195 11.96140 
1 1 1    4    4   12 o  129.219   6.3865   1.3446   0.1326   1.5090   0.1961   1.2060   0.1800  136.454   8.9942  121.888   9.2596 14.56519 12.90874 
1 1 1    4    4   13 o  131.921   7.0415   1.4083   0.1487   1.4670   0.2125   1.3519   0.2082  134.193   9.9260  128.754   10.146 5.439819 14.19389 
1 1 1    4    4   14 o  143.801   8.2180   1.6850   0.1891   1.5369   0.2396   1.9297   0.3080  136.551   11.013  152.514   12.683 -15.96321 16.79661 
1 1 1    4    4   15 o  224.689   6.8570   4.1183   0.2476   3.8972   0.3852   4.2740   0.3232  215.671   11.153  227.771   8.8295 -12.10033 14.22484 
1 1 1    4    4   16 o   40.024   14.802   0.1317   0.1261  -0.0132   0.1883   0.2495   0.1698   35.730   15.983   50.878   17.336 -15.14832 23.57905 
1 1 1    4    4   17 o   40.245   15.072   0.1735   0.1316   0.0644   0.1917   0.2707   0.1809   35.490   15.979   46.642   17.631 -11.15164 23.79520 
1 1 1    4    4   18 o   31.387   14.193   0.1253   0.1531   0.1476   0.2229   0.1053   0.2107   32.262   15.399   31.068   14.867 1.193338 21.40454 
1 1 1    4    4   19 o   27.346   12.920   0.1523   0.1493   0.3394   0.2161  -0.0186   0.2065   30.389   14.673   23.728   11.941 6.660980 18.91812 
1 1 1    4    4   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5    0 o  484.192   6.0215   18.848   0.4684   18.848   0.4684   18.848   0.4684  484.192   6.0215  484.192   6.0215 0.000000 0.000000 
1 1 1    4    5    1 o  1243.06   4.3009  124.167   0.8591  126.003   1.2701  122.619   1.1665  1252.16   6.3118  1235.24   5.8768 16.91565 8.624111 
1 1 1    4    5    2 o  1132.49   4.1410  103.059   0.7536  102.560   1.1218  103.469   1.0174  1129.68   6.1795  1134.70   5.5795 -5.019043 8.325691 
1 1 1    4    5    3 o  993.425   4.2999   79.304   0.6864   80.085   1.0334   78.687   0.9183  998.245   6.4417  989.514   5.7752 8.731079 8.651491 
1 1 1    4    5    4 o  1047.44   4.0014   88.162   0.6735   88.841   0.9647   87.516   0.9407  1051.41   5.7099  1043.54   5.6098 7.868652 8.004519 
1 1 1    4    5    5 o  508.408   3.5385   20.771   0.2891   21.136   0.4103   20.412   0.4074  512.822   4.9792  503.957   5.0301 8.865051 7.077740 
1 1 1    4    5    6 o  438.885   4.2054   15.482   0.2966   15.378   0.4135   15.593   0.4257  437.328   5.8837  440.372   6.0151 -3.043884 8.414268 
1 1 1    4    5    7 o  398.635   4.3809   12.776   0.2806   13.240   0.4071   12.355   0.3874  405.697   6.2439  391.907   6.1518 13.78949 8.765331 
1 1 1    4    5    8 o  665.765   4.1836   35.632   0.4476   35.704   0.6447   35.566   0.6219  666.252   6.0218  664.984   5.8195 1.268188 8.374290 
1 1 1    4    5    9 o  122.560   5.1153   1.2078   0.1007   1.0267   0.1400   1.4022   0.1451  112.679   7.7804  131.837   6.8714 -19.15810 10.38030 
1 1 1    4    5   10 o  124.666   6.3947   1.2536   0.1277   1.1300   0.1661   1.4321   0.1996  118.126   8.8131  132.995   9.4009 -14.86907 12.88600 
1 1 1    4    5   11 o  288.592   5.8724   6.7008   0.2723   6.5634   0.4281   6.7941   0.3530  285.330   9.3366  290.469   7.5620 -5.138306 12.01477 
1 1 1    4    5   12 o  386.466   4.8782   12.016   0.3030   11.970   0.4375   12.059   0.4200  385.448   7.0624  386.916   6.7546 -1.467987 9.772491 
1 1 1    4    5   13 o  220.150   6.0975   3.9072   0.2157   3.4800   0.2893   4.4418   0.3237  207.413   8.6808  234.342   8.5951 -26.92906 12.21607 
1 1 1    4    5   14 o  108.332   10.163   0.9675   0.1749   0.8841   0.2197   1.1117   0.2888  102.456   13.687  114.123   16.202 -11.66694 21.20991 
1 1 1    4    5   15 o  102.574   9.1003   0.8753   0.1484   0.6836   0.2078   1.0753   0.2122   87.840   15.274  112.465   11.922 -24.62448 19.37533 
1 1 1    4    5   16 o   62.916   13.550   0.3682   0.1330   0.2725   0.1956   0.4505   0.1813   52.453   18.563   67.459   16.789 -15.00585 25.02909 
1 1 1    4    5   17 o   72.799   12.511   0.5312   0.1411   0.5131   0.2018   0.5486   0.1974   62.930   18.634   66.422   18.029 -3.491787 25.92794 
1 1 1    4    5   18 o   35.213   15.049   0.2045   0.1510   0.1427   0.2244   0.2555   0.2041   31.837   15.264   35.645   16.224 -3.808605 22.27549 
1 1 1    4    5   19 o   32.471   14.200   0.2611   0.1407   0.6013   0.2085  -0.0236   0.1907   39.708   17.326   23.279   11.683 16.42860 20.89667 
1 1 1    4    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6    0 o  367.302   5.7933   10.849   0.3418   10.849   0.3418   10.849   0.3418  367.302   5.7933  367.302   5.7933 0.000000 0.000000 
1 1 1    4    6    1 o  1679.34   4.3927  226.620   1.1854  226.997   1.6779  226.243   1.6751  1680.66   6.2125  1677.86   6.2125 2.793579 8.785820 
1 1 1    4    6    2 o  870.582   4.0783   60.903   0.5706   60.041   0.7999   61.795   0.8140  864.365   5.7591  876.900   5.7767 -12.53577 8.157049 
1 1 1    4    6    3 o  292.732   3.5199   6.8858   0.1656   6.7212   0.2301   7.0624   0.2384  289.202   4.9520  296.452   5.0046 -7.249969 7.040454 
1 1 1    4    6    4 o  1146.96   4.1234  105.714   0.7600  106.720   1.0877  104.754   1.0623  1152.33   5.8738  1141.67   5.7904 10.66089 8.248075 
1 1 1    4    6    5 o  633.550   3.7232   32.257   0.3791   32.019   0.5194   32.528   0.5545  631.162   5.1205  636.144   5.4241 -4.981384 7.459303 
1 1 1    4    6    6 o  394.502   4.6943   12.511   0.2976   12.759   0.3775   12.104   0.4838  398.334   5.8968  387.860   7.7618 10.47351 9.747743 
1 1 1    4    6    7 o  224.196   5.1736   4.0418   0.1864   4.1292   0.2365   3.8986   0.3028  226.555   6.4960  220.037   8.5641 6.518692 10.74908 
1 1 1    4    6    8 o  318.074   4.3930   8.1334   0.2245   7.8892   0.3055   8.4202   0.3312  313.187   6.0701  323.539   6.3694 -10.35172 8.798610 
1 1 1    4    6    9 o  196.017   4.7387   3.0891   0.1493   2.9262   0.2011   3.2891   0.2228  190.725   6.5602  202.195   6.8569 -11.46970 9.489659 
1 1 1    4    6   10 o  196.866   5.6590   3.1171   0.1790   3.1636   0.2395   3.0581   0.2695  198.258   7.5182  194.872   8.6055 3.385483 11.42702 
1 1 1    4    6   11 o  251.190   5.6997   5.0762   0.2301   5.1481   0.3320   5.0098   0.3191  252.792   8.1730  249.391   7.9627 3.400909 11.41059 
1 1 1    4    6   12 o  251.209   5.2130   5.0784   0.2104   4.8381   0.2959   5.3242   0.2993  244.989   7.5170  257.031   7.2466 -12.04231 10.44113 
1 1 1    4    6   13 o  191.040   6.1992   2.9431   0.1903   2.8567   0.2686   3.0302   0.2697  187.854   8.8979  193.513   8.6723 -5.658981 12.42498 
1 1 1    4    6   14 o  189.273   6.9444   2.9036   0.2112   2.6557   0.2877   3.1934   0.3111  179.919   9.9909  197.647   9.7934 -17.72806 13.99032 
1 1 1    4    6   15 o   81.400   11.022   0.5641   0.1405   0.6481   0.1997   0.4818   0.1976   85.420   15.101   72.412   17.233 13.00804 22.91308 
1 1 1    4    6   16 o   92.570   9.7700   0.7427   0.1431   0.9442   0.2181   0.5903   0.1897  101.080   13.789   78.177   15.646 22.90270 20.85476 
1 1 1    4    6   17 f   45.394   15.911   0.2468   0.1434   0.3317   0.2111   0.1740   0.1955   48.331   18.842   39.824   17.073 8.507149 25.42659 
1 1 1    4    6   18 o   28.038   13.241   0.0511   0.1564   0.1402   0.2505  -0.0058   0.2003   31.491   15.342   27.657   13.527 3.834425 20.45406 
1 1 1    4    6   19 o   26.272   12.430   0.1252   0.1390   0.0055   0.2016   0.2337   0.1920   23.777   11.943   28.283   13.699 -4.505680 18.17412 
1 1 1    4    7    0 o  1017.21   9.2990   83.178   1.5198   83.178   1.5198   83.178   1.5198  1017.21   9.2990  1017.21   9.2990 0.000000 0.000000 
1 1 1    4    7    1 f  499.899   4.2269   20.081   0.3396   19.428   0.5184   20.571   0.4494  491.680   6.5614  505.947   5.5268 -14.26764 8.578865 
1 1 1    4    7    2 o  1150.00   4.0427  106.271   0.7471  105.427   1.1043  106.983   1.0145  1145.36   5.9997  1153.80   5.4717 -8.441040 8.120124 
1 1 1    4    7    3 o  734.459   3.8426   43.347   0.4535   42.725   0.6492   43.939   0.6338  729.136   5.5410  739.430   5.3340 -10.29321 7.691170 
1 1 1    4    7    4 o  707.002   3.8577   40.168   0.4383   39.929   0.6354   40.384   0.6053  704.848   5.6101  708.862   5.3138 -4.014282 7.727186 
1 1 1    4    7    5 o  269.519   3.6036   5.8378   0.1561   5.9313   0.2206   5.7441   0.2208  271.643   5.0547  267.321   5.1399 4.322083 7.208884 
1 1 1    4    7    6 o  196.844   3.8412   3.1145   0.1215   3.2822   0.1729   2.9508   0.1708  202.038   5.3242  191.561   5.5495 10.47789 7.690477 
1 1 1    4    7    7 o  352.042   4.1820   9.9628   0.2366   10.022   0.3222   9.8930   0.3485  353.021   5.6804  350.706   6.1830 2.314941 8.396191 
1 1 1    4    7    8 o  376.293   4.1757   11.382   0.2525   11.868   0.3675   10.948   0.3475  384.145   5.9535  368.964   5.8608 15.18100 8.354270 
1 1 1    4    7    9 f  513.456   4.1470   21.193   0.3422   20.774   0.4806   21.624   0.4873  508.239   5.8838  518.533   5.8484 -10.29361 8.295950 
1 1 1    4    7   10 o   87.762   7.3625   0.6242   0.1029   0.5856   0.1427   0.6660   0.1484   84.551   10.747   90.299   10.419 -5.747261 14.96869 
1 1 1    4    7   11 o  358.030   5.0530   10.310   0.2907   10.302   0.4026   10.319   0.4203  357.716   7.0038  357.988   7.3052 -0.2715149 10.12023 
1 1 1    4    7   12 o   94.327   7.8366   0.7224   0.1177   0.8280   0.1692   0.6233   0.1639  100.628   10.621   86.892   12.064 13.73642 16.07314 
1 1 1    4    7   13 o   36.150   14.104   0.0667   0.1183  -0.0931   0.1669   0.2281   0.1678   32.488   14.743   53.154   17.209 -20.66668 22.66028 
1 1 1    4    7   14 o  151.299   7.5441   1.8596   0.1834   1.5897   0.2470   2.1916   0.2739  138.571   11.186  163.100   10.507 -24.52922 15.34669 
1 1 1    4    7   15 o   46.121   14.846   0.1842   0.1250   0.1075   0.1821   0.2526   0.1719   43.089   17.276   53.232   17.431 -10.14310 24.54219 
1 1 1    4    7   16 o   38.529   14.601   0.1210   0.1243   0.1268   0.1815   0.1158   0.1706   41.741   17.060   40.534   16.549 1.207016 23.76822 
1 1 1    4    7   17 o   27.691   12.873  -0.0276   0.1383  -0.0691   0.1988   0.0113   0.1926   30.338   14.497   32.518   15.142 -2.180176 20.96261 
1 1 1    4    7   18 o   29.440   13.631   0.0967   0.1528   0.2845   0.2296  -0.0525   0.2047   35.023   16.382   26.591   13.136 8.432356 20.99797 
1 1 1    4    7   19 o   32.295   14.281   0.2780   0.1460   0.1286   0.2047   0.4329   0.2084   25.612   12.736   32.609   15.364 -6.996872 19.95601 
1 1 1    4    8    0 o  1335.29   7.2091  143.296   1.5468  143.296   1.5468  143.296   1.5468  1335.29   7.2091  1335.29   7.2091 0.000000 0.000000 
1 1 1    4    8    1 o  652.223   3.6547   34.183   0.3831   33.819   0.5292   34.583   0.5552  648.720   5.0760  656.009   5.2666 -7.289307 7.314576 
1 1 1    4    8    2 o  882.797   3.6340   62.624   0.5155   63.205   0.7319   62.051   0.7263  886.849   5.1358  878.719   5.1432 8.129761 7.268306 
1 1 1    4    8    3 o  1127.32   4.1109  102.124   0.7447  101.716   1.0416  102.551   1.0652  1124.99   5.7615  1129.60   5.8682 -4.603271 8.223798 
1 1 1    4    8    4 o  767.295   3.8593   47.313   0.4759   46.842   0.6726   47.786   0.6734  763.397   5.4824  771.052   5.4345 -7.654663 7.719483 
1 1 1    4    8    5 o  495.847   3.7980   19.761   0.3026   19.702   0.4259   19.820   0.4301  495.048   5.3540  496.522   5.3902 -1.474335 7.597307 
1 1 1    4    8    6 o  107.153   4.3991   0.9230   0.0757   0.9557   0.1075   0.8907   0.1068  108.834   6.1691  105.037   6.3575 3.796715 8.858634 
1 1 1    4    8    7 o  941.335   4.0990   71.230   0.6201   71.051   0.8714   71.413   0.8825  939.954   5.7692  942.332   5.8276 -2.378601 8.200294 
1 1 1    4    8    8 o  226.353   4.5439   4.1189   0.1653   4.2411   0.2504   4.0245   0.2200  229.614   6.7863  223.698   6.1206 5.915878 9.138694 
1 1 1    4    8    9 o  524.157   4.1870   22.085   0.3527   21.776   0.4960   22.401   0.5015  520.358   5.9320  527.774   5.9133 -7.416260 8.375919 
1 1 1    4    8   10 o  423.129   4.4275   14.394   0.3010   13.987   0.4227   14.814   0.4288  416.963   6.3087  429.127   6.2188 -12.16385 8.858495 
1 1 1    4    8   11 o  250.531   5.1428   5.0487   0.2070   4.8501   0.2869   5.2645   0.2991  245.419   7.2755  255.687   7.2786 -10.26752 10.29131 
1 1 1    4    8   12 o   38.206   13.613   0.1019   0.1054   0.1657   0.1523   0.0433   0.1459   47.355   16.408   37.507   15.309 9.847828 22.44065 
1 1 1    4    8   13 o  314.440   5.6319   7.9714   0.2846   7.9864   0.4193   7.9586   0.3875  314.111   8.3059  313.728   7.6867 0.3820496 11.31693 
1 1 1    4    8   14 o  109.114   9.8190   0.9832   0.1703   1.0454   0.2524   0.9313   0.2308  110.839   14.522  104.700   14.073 6.138741 20.22186 
1 1 1    4    8   15 o  107.244   9.2698   0.9625   0.1582   1.0633   0.2398   0.8848   0.2105  110.194   13.848  100.703   13.334 9.490204 19.22378 
1 1 1    4    8   16 o   60.575   14.085   0.3541   0.1345   0.4133   0.2065   0.3104   0.1773   61.443   18.989   54.348   17.697 7.095844 25.95731 
1 1 1    4    8   17 o   29.240   13.531  -0.0040   0.1502  -0.2618   0.2229   0.2102   0.2032   27.171   13.474   40.480   17.383 -13.30929 21.99372 
1 1 1    4    8   18 o   27.051   12.847   0.0380   0.1512   0.1676   0.2321  -0.0576   0.1994   31.501   15.209   26.143   12.924 5.358154 19.95869 
1 1 1    4    8   19 o   29.437   13.659   0.2388   0.1546   0.2693   0.2461   0.2190   0.1987   27.066   13.538   27.150   13.319 -0.8417892E-01 18.99129 
1 1 1    4    9    0 o  176.810   5.9325   2.5206   0.1681   2.5206   0.1681   2.5206   0.1681  176.810   5.9325  176.810   5.9325 0.000000 0.000000 
1 1 1    4    9    1 o  736.757   3.4819   43.618   0.4122   43.556   0.5835   43.679   0.5826  736.208   4.9318  737.249   4.9171 -1.040588 6.964186 
1 1 1    4    9    2 o  962.336   3.7255   74.418   0.5761   74.763   0.8167   74.076   0.8129  964.518   5.2689  960.072   5.2688 4.445374 7.451277 
1 1 1    4    9    3 o  578.971   3.7101   26.937   0.3452   26.917   0.4830   26.958   0.4935  578.718   5.1934  579.154   5.3028 -0.4362793 7.422357 
1 1 1    4    9    4 o  623.394   3.8133   31.232   0.3820   31.895   0.5467   30.600   0.5340  629.904   5.4006  616.983   5.3863 12.92181 7.627474 
1 1 1    4    9    5 o  454.492   4.0055   16.603   0.2925   16.289   0.4087   16.933   0.4189  450.093   5.6510  458.899   5.6804 -8.806641 8.012507 
1 1 1    4    9    6 o  498.501   4.3471   19.977   0.3482   20.446   0.4980   19.527   0.4872  504.206   6.1459  492.742   6.1525 11.46429 8.696293 
1 1 1    4    9    7 o   57.153   7.0022   0.2667   0.0630   0.2634   0.0868   0.2704   0.0915   56.358   9.9460   57.057   10.361 -0.6982727 14.36188 
1 1 1    4    9    8 o  370.219   4.2274   11.018   0.2515   11.219   0.3626   10.831   0.3491  373.510   6.0416  366.987   5.9197 6.523132 8.458378 
1 1 1    4    9    9 o   33.602   11.524   0.0829   0.0750  -0.1358   0.1011   0.3508   0.1119   21.764   10.383   65.073   11.102 -43.30941 15.20093 
1 1 1    4    9   10 o  160.211   5.5345   2.0644   0.1425   2.0689   0.2018   2.0599   0.2012  160.309   7.8335  159.959   7.8280 0.3501282 11.07437 
1 1 1    4    9   11 o  275.578   5.1743   6.1091   0.2291   6.3002   0.3214   5.9114   0.3268  279.709   7.1493  270.909   7.5074 8.800018 10.36698 
1 1 1    4    9   12 o  208.164   5.8957   3.4897   0.1972   3.3118   0.2885   3.6459   0.2702  202.494   8.8654  212.573   7.9108 -10.07941 11.88175 
1 1 1    4    9   13 o  249.730   6.2051   5.0335   0.2490   5.4211   0.3682   4.7066   0.3381  258.569   8.8608  240.960   8.7309 17.60919 12.43953 
1 1 1    4    9   14 o   62.728   15.986   0.3467   0.1616   0.2123   0.2495   0.4438   0.2122   54.631   20.690   70.367   18.512 -15.73632 27.76309 
1 1 1    4    9   15 o   78.738   11.232   0.5341   0.1381   0.4832   0.1935   0.5869   0.1972   71.926   17.008   80.135   15.872 -8.209122 23.26303 
1 1 1    4    9   16 o   49.934   14.745   0.2484   0.1265   0.2229   0.1809   0.2727   0.1769   47.081   17.667   50.796   17.679 -3.715099 24.99309 
1 1 1    4    9   17 o   29.883   13.432   0.0384   0.1348  -0.0595   0.1893   0.1390   0.1919   29.384   14.070   36.524   16.251 -7.140043 21.49537 
1 1 1    4    9   18 o   27.713   12.935   0.0676   0.1419   0.1615   0.2135  -0.0067   0.1900   31.153   14.923   26.750   13.103 4.402655 19.85902 
1 1 1    4    9   19 o   28.259   13.187   0.2108   0.1474   0.1100   0.2114   0.3062   0.2056   24.611   12.344   28.357   13.834 -3.745762 18.54012 
1 1 1    4   10    0 o  485.528   5.7333   18.952   0.4472   18.952   0.4472   18.952   0.4472  485.528   5.7333  485.528   5.7333 0.000000 0.000000 
1 1 1    4   10    1 o  639.803   3.4559   32.894   0.3553   33.084   0.5045   32.707   0.5005  641.620   4.8926  637.948   4.8825 3.672729 6.912061 
1 1 1    4   10    2 o  537.773   3.4698   23.240   0.2999   23.644   0.4267   22.846   0.4215  542.396   4.8957  533.163   4.9191 9.232483 6.940139 
1 1 1    4   10    3 o  204.912   3.7669   3.3744   0.1240   3.5151   0.1737   3.2280   0.1772  209.123   5.1686  200.396   5.5024 8.727371 7.549205 
1 1 1    4   10    4 o  304.848   4.1510   7.4695   0.2034   7.4391   0.2882   7.4996   0.2870  304.175   5.8965  305.413   5.8467 -1.237518 8.303756 
1 1 1    4   10    5 o  557.381   3.9068   24.972   0.3499   24.537   0.4887   25.429   0.5013  552.412   5.5049  562.354   5.5476 -9.941101 7.815371 
1 1 1    4   10    6 o  409.008   4.2848   13.447   0.2816   13.500   0.4096   13.400   0.3878  409.705   6.2217  408.212   5.9119 1.493347 8.582597 
1 1 1    4   10    7 o  301.050   4.1639   7.2850   0.2014   7.3472   0.2970   7.2320   0.2742  302.262   6.1137  299.901   5.6889 2.361053 8.351097 
1 1 1    4   10    8 o  446.948   4.2347   16.057   0.3042   16.036   0.4323   16.079   0.4280  446.552   6.0243  447.152   5.9564 -0.6000061 8.471781 
1 1 1    4   10    9 o  565.822   4.8934   25.740   0.4449   26.031   0.6189   25.429   0.6401  568.852   6.7707  562.200   7.0848 6.653076 9.799834 
1 1 1    4   10   10 o  249.444   5.5228   5.0045   0.2214   5.2947   0.3306   4.7685   0.2981  256.433   8.0218  243.382   7.6221 13.05116 11.06549 
1 1 1    4   10   11 o  330.680   5.2463   8.7971   0.2788   9.0620   0.4032   8.5544   0.3859  335.405   7.4799  325.887   7.3694 9.517426 10.50031 
1 1 1    4   10   12 o  148.628   6.7882   1.7808   0.1621   1.7013   0.2323   1.8562   0.2264  144.650   10.057  151.237   9.3601 -6.587646 13.73906 
1 1 1    4   10   13 o   81.189   12.711   0.5527   0.1604   0.5427   0.2137   0.5656   0.2427   79.255   17.268   80.525   19.056 -1.270287 25.71572 
1 1 1    4   10   14 o  206.027   7.2109   3.4541   0.2387   3.6145   0.3626   3.3314   0.3172  208.847   10.841  201.260   9.8077 7.587448 14.61920 
1 1 1    4   10   15 o  122.198   8.2892   1.2438   0.1618   1.2071   0.2329   1.2781   0.2250  117.791   12.493  121.840   11.633 -4.049484 17.07086 
1 1 1    4   10   16 o   51.092   15.045   0.2665   0.1319   0.1916   0.1823   0.3486   0.1909   44.412   17.455   55.640   18.374 -11.22823 25.34348 
1 1 1    4   10   17 o   33.919   14.426   0.1161   0.1376   0.3357   0.1961  -0.0968   0.1931   46.096   18.105   28.241   13.692 17.85544 22.69945 
1 1 1    4   10   18 o   34.501   15.024   0.2234   0.1561   0.2130   0.2098   0.2363   0.2335   32.379   15.304   32.589   15.610 -0.2102852 21.86069 
1 1 1    4   10   19 o   25.744   12.334   0.1528   0.1460   0.1309   0.2119   0.1725   0.2014   24.464   12.282   25.226   12.559 -0.7625446 17.56617 
1 1 1    4   11    0 o  275.660   5.1296   6.1129   0.2271   6.1129   0.2271   6.1129   0.2271  275.660   5.1296  275.660   5.1296 0.000000 0.000000 
1 1 1    4   11    1 o  1361.29   4.4084  148.928   0.9644  148.083   1.3291  149.867   1.4014  1357.29   6.0937  1365.41   6.3868 -8.121338 8.827493 
1 1 1    4   11    2 o  655.992   3.6377   34.582   0.3835   34.136   0.5293   35.076   0.5564  651.692   5.0537  660.589   5.2413 -8.896851 7.280856 
1 1 1    4   11    3 o  622.691   3.9822   31.164   0.3985   31.310   0.5596   31.014   0.5675  624.064   5.5804  621.101   5.6861 2.963928 7.966958 
1 1 1    4   11    4 o  357.423   3.7352   10.268   0.2145   10.165   0.2969   10.380   0.3104  355.578   5.1959  359.315   5.3750 -3.737244 7.475802 
1 1 1    4   11    5 o  292.321   4.1199   6.8687   0.1935   6.8527   0.2734   6.8848   0.2740  291.923   5.8282  292.605   5.8270 -0.6822205 8.241447 
1 1 1    4   11    6 o  172.291   4.3703   2.3861   0.1210   2.4481   0.1711   2.3241   0.1712  174.478   6.1007  169.998   6.2661 4.480545 8.745489 
1 1 1    4   11    7 o  191.650   4.2369   2.9524   0.1305   3.0958   0.1848   2.8099   0.1842  196.215   5.8619  186.928   6.1334 9.286026 8.484077 
1 1 1    4   11    8 o  221.341   4.4344   3.9382   0.1577   3.8870   0.2188   3.9936   0.2276  219.852   6.1938  222.840   6.3545 -2.988251 8.873697 
1 1 1    4   11    9 o  242.675   5.0732   4.7350   0.1978   4.9149   0.2764   4.5460   0.2833  247.169   6.9581  237.690   7.4179 9.478424 10.17053 
1 1 1    4   11   10 o  396.405   5.0754   12.637   0.3233   12.168   0.4511   13.132   0.4636  388.806   7.2203  403.925   7.1421 -15.11899 10.15591 
1 1 1    4   11   11 o   76.477   10.212   0.4806   0.1224   0.5342   0.1638   0.4127   0.1841   80.182   13.168   69.828   16.644 10.35363 21.22311 
1 1 1    4   11   12 o  199.291   6.3599   3.2012   0.2037   3.0770   0.2789   3.3432   0.2982  195.098   8.8942  203.327   9.1269 -8.229797 12.74392 
1 1 1    4   11   13 o   58.721   15.130   0.2967   0.1437   0.4391   0.2014   0.1490   0.2050   71.011   17.708   49.001   18.709 22.00954 25.76059 
1 1 1    4   11   14 o  143.932   7.9374   1.6975   0.1829   1.6495   0.2596   1.7448   0.2577  140.340   11.614  144.573   11.179 -4.233597 16.12012 
1 1 1    4   11   15 f   94.315   9.8070   0.7571   0.1465   0.6392   0.2075   0.8741   0.2067   82.779   16.180   99.216   13.302 -16.43720 20.94619 
1 1 1    4   11   16 o   31.376   13.527   0.0372   0.1240   0.0101   0.1775   0.0632   0.1733   34.001   15.336   36.191   15.795 -2.190418 22.01552 
1 1 1    4   11   17 o   69.705   14.830   0.5764   0.1610   0.6609   0.2251   0.4879   0.2305   63.974   19.835   51.395   19.785 12.57835 28.01559 
1 1 1    4   11   18 o   38.615   15.681   0.2909   0.1521   0.0948   0.2109   0.5034   0.2196   29.110   14.159   42.630   18.181 -13.51945 23.04371 
1 1 1    4   11   19 o   26.989   12.800   0.2127   0.1491   0.3609   0.2204   0.0875   0.2025   27.424   13.563   23.315   11.745 4.108591 17.94176 
1 1 1    4   12    0 o   56.662   6.8159   0.2691   0.0597   0.2691   0.0597   0.2691   0.0597   56.662   6.8159   56.662   6.8159 0.000000 0.000000 
1 1 1    4   12    1 o  343.711   3.5444   9.4941   0.1958   9.4124   0.2853   9.5668   0.2691  342.190   5.1889  344.995   4.8540 -2.804260 7.105347 
1 1 1    4   12    2 o  357.409   3.7798   10.267   0.2171   10.378   0.3084   10.157   0.3057  359.304   5.3410  355.448   5.3513 3.856781 7.560643 
1 1 1    4   12    3 o  157.444   3.8785   1.9924   0.0981   2.0269   0.1388   1.9579   0.1387  158.779   5.4405  156.049   5.5325 2.729797 7.759371 
1 1 1    4   12    4 o  175.163   4.5504   2.4664   0.1281   2.4773   0.1759   2.4541   0.1868  175.515   6.2375  174.679   6.6563 0.8365021 9.122135 
1 1 1    4   12    5 o  415.095   4.1516   13.850   0.2769   13.673   0.3712   14.072   0.4159  412.374   5.6011  418.316   6.1871 -5.942535 8.345795 
1 1 1    4   12    6 o  237.731   4.2002   4.5427   0.1605   4.5809   0.2164   4.4959   0.2392  238.695   5.6406  236.451   6.2952 2.244476 8.452564 
1 1 1    4   12    7 o  128.550   4.8369   1.3284   0.0999   1.3373   0.1387   1.3188   0.1441  128.776   6.7256  127.857   7.0391 0.9181976 9.735611 
1 1 1    4   12    8 o  412.621   4.5246   13.686   0.3000   14.260   0.4098   13.024   0.4404  421.102   6.0560  402.396   6.8107 18.70615 9.113703 
1 1 1    4   12    9 o  474.275   4.6212   18.084   0.3522   18.419   0.4862   17.714   0.5108  478.528   6.3232  469.247   6.7745 9.281006 9.267005 
1 1 1    4   12   10 f  143.872   6.0831   1.6653   0.1406   1.7015   0.1879   1.6193   0.2121  145.127   8.0881  141.432   9.3861 3.695450 12.39016 
1 1 1    4   12   11 o  163.525   6.7218   2.1536   0.1766   2.3692   0.2482   1.9321   0.2515  171.117   9.0565  154.323   10.198 16.79382 13.63916 
1 1 1    4   12   12 o  173.609   6.5829   2.4306   0.1837   2.3654   0.2578   2.4979   0.2617  170.680   9.4347  175.431   9.3174 -4.751144 13.26004 
1 1 1    4   12   13 o   99.928   9.2043   0.8196   0.1461   0.9201   0.2137   0.7314   0.2003  104.902   12.952   93.105   13.806 11.79736 18.93048 
1 1 1    4   12   14 o  132.635   8.5988   1.4498   0.1823   1.5156   0.2596   1.3858   0.2560  133.970   12.191  127.838   12.628 6.132362 17.55287 
1 1 1    4   12   15 o   59.482   14.129   0.3274   0.1331   0.4239   0.1934   0.2407   0.1833   65.617   17.863   50.932   17.978 14.68518 25.34369 
1 1 1    4   12   16 o   32.034   13.871   0.0437   0.1315  -0.1093   0.1897   0.1854   0.1825   30.214   14.360   42.735   17.240 -12.52137 22.43727 
1 1 1    4   12   17 o   48.391   16.836   0.3460   0.1604   0.3545   0.2226   0.3369   0.2314   43.783   18.473   42.518   18.405 1.265388 26.07654 
1 1 1    4   12   18 o   25.575   12.302   0.0125   0.1485   0.0765   0.2119  -0.0493   0.2081   28.506   13.936   25.950   12.894 2.555855 18.98567 
1 1 1    4   12   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13    0 o  928.456   5.3277   69.292   0.7948   69.292   0.7948   69.292   0.7948  928.456   5.3277  928.456   5.3277 0.000000 0.000000 
1 1 1    4   13    1 o  842.825   3.7818   57.092   0.5122   56.448   0.7341   57.703   0.7150  837.931   5.4519  847.217   5.2517 -9.286255 7.569923 
1 1 1    4   13    2 o  743.834   4.0541   44.471   0.4846   44.468   0.6800   44.474   0.6908  743.690   5.6896  743.730   5.7802 -0.3948975E-01 8.110649 
1 1 1    4   13    3 o  156.023   4.3416   1.9567   0.1089   2.0520   0.1593   1.8733   0.1491  159.744   6.2074  152.634   6.0769 7.109314 8.686806 
1 1 1    4   13    4 o  408.851   4.0781   13.436   0.2679   13.403   0.3962   13.463   0.3637  408.279   6.0390  409.208   5.5309 -0.9289551 8.189079 
1 1 1    4   13    5 o  510.545   4.0207   20.950   0.3299   21.136   0.4677   20.767   0.4653  512.719   5.6765  508.221   5.6976 4.498077 8.042717 
1 1 1    4   13    6 o  878.593   4.1071   62.044   0.5799   62.632   0.8211   61.458   0.8191  882.609   5.7890  874.294   5.8298 8.314819 8.215785 
1 1 1    4   13    7 o  291.795   4.1769   6.8436   0.1959   6.9948   0.2770   6.6926   0.2769  294.951   5.8449  288.506   5.9733 6.444672 8.357256 
1 1 1    4   13    8 o  428.689   4.5456   14.773   0.3131   14.987   0.4264   14.523   0.4613  431.699   6.1471  424.922   6.7559 6.777832 9.133914 
1 1 1    4   13    9 o  137.420   6.3641   1.5190   0.1405   1.7086   0.2019   1.3409   0.1957  145.414   8.6800  128.670   9.5343 16.74419 12.89365 
1 1 1    4   13   10 o  194.580   5.6286   3.0458   0.1760   3.2440   0.2413   2.8203   0.2573  200.721   7.4798  187.093   8.5583 13.62762 11.36627 
1 1 1    4   13   11 o   93.982   9.4272   0.7203   0.1405   0.7809   0.1961   0.6564   0.2013   97.312   12.856   88.729   14.624 8.583115 19.47153 
1 1 1    4   13   12 o   49.878   14.668   0.2076   0.1254   0.1673   0.1769   0.2482   0.1777   48.795   17.613   55.250   17.694 -6.455006 24.96585 
1 1 1    4   13   13 o  116.197   8.7177   1.1053   0.1616   1.3239   0.2294   0.8899   0.2277  126.445   11.413  102.574   14.192 23.87039 18.21187 
1 1 1    4   13   14 o  155.232   7.4578   1.9711   0.1860   2.3723   0.2736   1.6262   0.2537  168.770   10.137  138.925   11.466 29.84540 15.30407 
1 1 1    4   13   15 o   47.650   14.828   0.2125   0.1256   0.4107   0.1856   0.0447   0.1707   64.196   17.505   37.157   15.944 27.03863 23.67792 
1 1 1    4   13   16 o   61.073   14.903   0.3969   0.1450   0.3252   0.2072   0.4656   0.2029   50.518   18.917   61.084   18.815 -10.56620 26.68064 
1 1 1    4   13   17 o   39.725   16.344   0.2420   0.1680   0.2912   0.2430   0.1970   0.2324   39.541   17.881   36.459   16.857 3.082195 24.57392 
1 1 1    4   13   18 o   27.630   13.133   0.0771   0.1587  -0.0148   0.2396   0.1490   0.2118   26.916   13.447   29.838   14.436 -2.921337 19.72874 
1 1 1    4   14    0 o  655.010   5.0905   34.490   0.5357   34.490   0.5357   34.490   0.5357  655.010   5.0905  655.010   5.0905 0.000000 0.000000 
1 1 1    4   14    1 o  490.829   3.6736   19.362   0.2898   19.366   0.4099   19.359   0.4097  490.812   5.1970  490.718   5.1948 0.9353638E-01 7.348090 
1 1 1    4   14    2 o   91.120   4.7430   0.6692   0.0692   0.6189   0.0978   0.7197   0.0980   87.445   7.0173   94.382   6.4996 -6.936951 9.564860 
1 1 1    4   14    3 o  489.004   4.0210   19.219   0.3160   19.469   0.4500   18.976   0.4438  492.099   5.6903  485.826   5.6846 6.273743 8.043303 
1 1 1    4   14    4 o  346.825   3.8792   9.6677   0.2162   9.7453   0.3131   9.5969   0.2989  348.162   5.5959  345.510   5.3838 2.652771 7.765236 
1 1 1    4   14    5 o  733.245   4.1309   43.213   0.4868   42.798   0.6850   43.637   0.6918  729.602   5.8423  736.717   5.8435 -7.115417 8.263147 
1 1 1    4   14    6 o   45.165   8.6644   0.1697   0.0606   0.1540   0.0846   0.1862   0.0868   43.063   11.854   47.147   11.550 -4.083321 16.55049 
1 1 1    4   14    7 o  614.183   4.1998   30.320   0.4145   30.251   0.5934   30.386   0.5793  613.373   6.0198  614.749   5.8641 -1.376099 8.403929 
1 1 1    4   14    8 o  100.996   6.2199   0.8234   0.1005   0.7399   0.1386   0.9158   0.1458   95.436   9.1484  106.326   8.6086 -10.89040 12.56192 
1 1 1    4   14    9 o   47.912   11.154   0.1926   0.0843   0.1503   0.1166   0.2389   0.1220   43.967   14.351   53.408   14.031 -9.440838 20.07012 
1 1 1    4   14   10 o  182.152   5.9726   2.6698   0.1748   2.7052   0.2382   2.6285   0.2574  183.245   8.0895  180.580   8.8695 2.664520 12.00453 
1 1 1    4   14   11 o  166.569   7.2138   2.2365   0.1931   1.9489   0.2792   2.5003   0.2673  154.722   11.308  175.656   9.5062 -20.93385 14.77263 
1 1 1    4   14   12 o  147.649   7.5924   1.7671   0.1795   2.1094   0.2662   1.4814   0.2432  160.776   10.357  134.388   11.367 26.38779 15.37827 
1 1 1    4   14   13 o   63.740   14.672   0.3529   0.1472   0.8050   0.2408   0.0832   0.1860   96.569   16.081   43.064   17.391 53.50489 23.68599 
1 1 1    4   14   14 o   99.277   10.031   0.8281   0.1578   0.8241   0.2368   0.8313   0.2117   96.037   15.899   97.596   13.892 -1.559151 21.11274 
1 1 1    4   14   15 o   79.786   11.749   0.5706   0.1461   0.5119   0.2246   0.6137   0.1924   69.437   19.388   79.866   15.552 -10.42859 24.85499 
1 1 1    4   14   16 o   33.819   14.315   0.0832   0.1344   0.0171   0.1853   0.1564   0.1951   33.355   15.287   39.889   17.078 -6.534611 22.92072 
1 1 1    4   14   17 o   42.939   16.736   0.2972   0.1665   0.4472   0.2621   0.1958   0.2156   44.023   19.312   36.086   16.520 7.936127 25.41395 
1 1 1    4   14   18 o   30.322   14.099   0.1666   0.1661   0.2083   0.2448   0.1311   0.2260   30.341   14.864   28.909   14.187 1.431349 20.54795 
1 1 1    4   15    0 f   99.388   6.1212   0.8030   0.0969   0.8030   0.0969   0.8030   0.0969   99.388   6.1212   99.388   6.1212 0.000000 0.000000 
1 1 1    4   15    1 f  771.426   3.7321   47.827   0.4627   47.493   0.6519   48.167   0.6567  768.629   5.2777  774.066   5.2796 -5.436829 7.465138 
1 1 1    4   15    2 o  290.017   4.3253   6.7604   0.2016   6.8281   0.2642   6.6660   0.3118  291.434   5.6417  287.919   6.7392 3.514069 8.788959 
1 1 1    4   15    3 o  200.925   3.9205   3.2446   0.1266   3.1933   0.1793   3.2957   0.1788  199.301   5.5976  202.475   5.4943 -3.174164 7.843442 
1 1 1    4   15    4 o  943.949   4.2278   71.616   0.6413   72.083   0.9107   71.156   0.9033  946.878   5.9848  940.774   5.9751 6.104248 8.456914 
1 1 1    4   15    5 o  419.237   3.9295   14.126   0.2647   14.207   0.3742   14.044   0.3746  420.386   5.5388  417.973   5.5771 2.413055 7.860159 
1 1 1    4   15    6 o  260.076   4.1713   5.4364   0.1743   5.4354   0.2446   5.4376   0.2486  260.012   5.8534  260.062   5.9476 -0.4986572E-01 8.344844 
1 1 1    4   15    7 f  676.348   4.3477   36.769   0.4725   36.771   0.6656   36.768   0.6710  676.240   6.1250  676.205   6.1748 0.3442383E-01 8.697335 
1 1 1    4   15    8 o  645.761   5.0810   33.527   0.5273   33.228   0.7332   33.847   0.7588  642.688   7.0988  648.627   7.2802 -5.938171 10.16830 
1 1 1    4   15    9 o  355.701   4.7699   10.173   0.2727   10.400   0.3871   9.9499   0.3841  359.522   6.7004  351.647   6.7967 7.875214 9.544183 
1 1 1    4   15   10 o  371.189   5.0194   11.083   0.2994   11.135   0.4132   11.026   0.4345  371.872   6.9137  369.996   7.3076 1.876099 10.05984 
1 1 1    4   15   11 f  196.167   6.6040   3.1014   0.2082   3.0705   0.2907   3.1338   0.2983  194.901   9.2816  196.881   9.4274 -1.980392 13.22967 
1 1 1    4   15   12 o  141.837   7.1539   1.6307   0.1625   1.5025   0.2239   1.7735   0.2363  135.472   10.363  147.324   10.042 -11.85144 14.43032 
1 1 1    4   15   13 o   43.028   15.299   0.1392   0.1330   0.0686   0.1898   0.2073   0.1863   42.372   17.398   51.333   18.125 -8.960464 25.12377 
1 1 1    4   15   14 o   32.071   13.517   0.0244   0.1190  -0.0147   0.1715   0.0608   0.1652   35.295   15.548   38.796   16.109 -3.501606 22.38844 
1 1 1    4   15   15 o   45.143   14.975   0.1957   0.1267   0.1719   0.1754   0.2216   0.1833   44.092   17.180   47.675   17.804 -3.582188 24.74160 
1 1 1    4   15   16 o   35.592   14.901   0.1134   0.1430   0.0965   0.2078   0.1287   0.1972   36.824   16.604   37.891   16.683 -1.066795 23.53745 
1 1 1    4   15   17 o   38.170   15.773   0.2219   0.1573  -0.0483   0.2269   0.4720   0.2183   29.280   14.337   48.351   19.069 -19.07087 23.85713 
1 1 1    4   15   18 o   30.185   13.822   0.1715   0.1510   0.0653   0.2108   0.2837   0.2165   26.921   13.305   31.868   15.201 -4.946678 20.20113 
1 1 1    4   16    0 o  229.879   5.6658   4.2551   0.2090   4.2551   0.2090   4.2551   0.2090  229.879   5.6658  229.879   5.6658 0.000000 0.000000 
1 1 1    4   16    1 o  243.372   4.0106   4.7603   0.1569   4.7812   0.2216   4.7393   0.2220  243.876   5.6550  242.803   5.6903 1.072449 8.022367 
1 1 1    4   16    2 o  229.461   3.9076   4.2316   0.1441   4.3266   0.2001   4.1293   0.2077  231.997   5.3667  226.639   5.7023 5.357513 7.830581 
1 1 1    4   16    3 o  361.327   3.7897   10.493   0.2200   10.214   0.3099   10.775   0.3125  356.465   5.4106  366.122   5.3108 -9.657684 7.581523 
1 1 1    4   16    4 o  204.786   4.2418   3.3706   0.1396   3.3352   0.1979   3.4056   0.1969  203.678   6.0470  205.820   5.9533 -2.141266 8.485806 
1 1 1    4   16    5 o  310.788   4.0532   7.7629   0.2024   7.6939   0.2851   7.8331   0.2875  309.363   5.7348  312.148   5.7308 -2.785431 8.107426 
1 1 1    4   16    6 o  815.278   4.3395   53.424   0.5685   53.396   0.7997   53.452   0.8085  814.936   6.1062  815.357   6.1702 -0.4216919 8.680840 
1 1 1    4   16    7 o  355.280   4.2735   10.146   0.2440   10.411   0.3448   9.8796   0.3453  359.834   5.9630  350.520   6.1299 9.314178 8.551757 
1 1 1    4   16    8 o  120.518   6.3525   1.1715   0.1226   1.1266   0.1776   1.2123   0.1695  117.902   9.4524  122.413   8.6701 -4.511559 12.82648 
1 1 1    4   16    9 o  131.022   6.2876   1.3812   0.1324   1.5092   0.1927   1.2667   0.1822  136.588   8.8261  125.054   9.1289 11.53314 12.69797 
1 1 1    4   16   10 o  164.029   6.3096   2.1661   0.1663   2.0933   0.2250   2.2536   0.2469  160.872   8.7374  166.872   9.2432 -5.999817 12.71921 
1 1 1    4   16   11 o   87.473   11.135   0.6306   0.1530   0.6127   0.2067   0.6522   0.2275   85.218   15.669   87.739   16.746 -2.520447 22.93317 
1 1 1    4   16   12 o   38.632   14.447   0.0953   0.1208   0.1177   0.1703   0.0725   0.1714   44.419   17.030   41.500   16.717 2.918835 23.86412 
1 1 1    4   16   13 o   82.236   10.897   0.5682   0.1405   0.6612   0.2026   0.4820   0.1949   87.279   14.983   73.592   16.847 13.68745 22.54595 
1 1 1    4   16   14 o   81.542   10.701   0.5707   0.1368   0.6285   0.1949   0.5145   0.1922   83.172   15.137   74.266   16.530 8.905800 22.41343 
1 1 1    4   16   15 f   72.456   13.652   0.5030   0.1531   0.3965   0.2136   0.6157   0.2197   58.963   19.433   75.568   18.287 -16.60454 26.68428 
1 1 1    4   16   16 o   27.110   12.761  -0.0527   0.1431   0.0484   0.2192  -0.1277   0.1890   34.884   16.213   28.172   13.632 6.712177 21.18213 
1 1 1    4   16   17 o   33.508   14.638   0.1412   0.1492   0.0386   0.2133   0.2394   0.2088   30.759   14.783   37.237   16.730 -6.478333 22.32555 
1 1 1    4   16   18 o   21.961   10.973  -0.1009   0.1599  -0.1336   0.2198  -0.0641   0.2329   23.394   11.839   24.541   12.392 -1.147427 17.13771 
1 1 1    4   17    0 f  172.202   5.6260   2.3910   0.1553   2.3910   0.1553   2.3910   0.1553  172.202   5.6260  172.202   5.6260 0.000000 0.000000 
1 1 1    4   17    1 o  468.860   3.6829   17.667   0.2775   17.485   0.3908   17.851   0.3941  466.404   5.2136  471.254   5.2042 -4.850800 7.366473 
1 1 1    4   17    2 o  363.209   3.7452   10.602   0.2186   10.749   0.3096   10.456   0.3086  365.681   5.2692  360.662   5.3254 5.019012 7.491585 
1 1 1    4   17    3 o  680.361   4.3618   37.203   0.4769   36.716   0.6523   37.762   0.6989  675.811   6.0067  685.349   6.3460 -9.538086 8.737944 
1 1 1    4   17    4 o  296.007   3.9836   7.0419   0.1895   7.0802   0.2690   7.0040   0.2670  296.778   5.6395  295.176   5.6292 1.601868 7.968221 
1 1 1    4   17    5 o  433.280   4.1592   15.088   0.2896   14.974   0.4074   15.204   0.4117  431.583   5.8746  434.885   5.8910 -3.302155 8.319517 
1 1 1    4   17    6 o  227.389   4.5552   4.1560   0.1665   4.1744   0.2372   4.1382   0.2336  227.847   6.4781  226.860   6.4089 0.9874878 9.112567 
1 1 1    4   17    7 o  461.056   4.7790   17.088   0.3541   17.149   0.5111   17.033   0.4910  461.751   6.8882  460.199   6.6390 1.552032 9.566794 
1 1 1    4   17    8 o  254.478   5.3345   5.2073   0.2181   5.2468   0.3072   5.1672   0.3098  255.345   7.4867  253.394   7.6088 1.950409 10.67447 
1 1 1    4   17    9 o  331.933   4.9488   8.8609   0.2640   8.9419   0.3711   8.7780   0.3756  333.301   6.9287  330.220   7.0773 3.081146 9.904345 
1 1 1    4   17   10 o  162.093   6.5611   2.1162   0.1709   2.3799   0.2336   1.8126   0.2507  171.760   8.4642  149.374   10.509 22.38538 13.49406 
1 1 1    4   17   11 o  355.031   5.8281   10.160   0.3325   10.617   0.4591   9.6553   0.4823  362.458   7.8814  345.433   8.6879 17.02502 11.73017 
1 1 1    4   17   12 o  113.998   8.7517   1.0630   0.1591   1.0216   0.2231   1.1059   0.2269  110.632   12.787  115.270   12.447 -4.637924 17.84513 
1 1 1    4   17   13 o   79.695   11.018   0.5367   0.1373   0.4184   0.1863   0.6775   0.2033   68.143   17.052   88.110   14.886 -19.96749 22.63558 
1 1 1    4   17   14 o   56.111   14.302   0.2908   0.1293   0.3737   0.1905   0.2199   0.1762   61.851   18.046   49.479   17.608 12.37203 25.21264 
1 1 1    4   17   15 o   80.681   12.790   0.6185   0.1603   0.4219   0.2287   0.8084   0.2248   58.849   20.117   88.253   16.454 -29.40449 25.98910 
1 1 1    4   17   16 o   51.495   16.297   0.3346   0.1511   0.5515   0.2253   0.1572   0.2038   60.014   19.969   38.087   16.854 21.92695 26.13132 
1 1 1    4   17   17 o   25.865   12.439  -0.0421   0.1517  -0.0425   0.2114  -0.0416   0.2176   28.474   13.920   28.701   14.051 -0.2269344 19.77886 
1 1 1    4   18    0 o  331.375   5.2991   8.8321   0.2820   8.8321   0.2820   8.8321   0.2820  331.375   5.2991  331.375   5.2991 0.000000 0.000000 
1 1 1    4   18    1 o  555.114   3.7638   24.764   0.3358   25.134   0.4780   24.404   0.4717  559.188   5.3193  551.013   5.3275 8.175232 7.528388 
1 1 1    4   18    2 o  360.673   4.4269   10.455   0.2566   10.847   0.3637   10.066   0.3620  367.336   6.1612  353.852   6.3665 13.48389 8.859662 
1 1 1    4   18    3 o  188.614   4.7638   2.8593   0.1444   2.6790   0.2158   3.0056   0.1943  182.528   7.3563  193.356   6.2535 -10.82816 9.655102 
1 1 1    4   18    4 o  518.204   4.2098   21.582   0.3506   21.973   0.4863   21.160   0.5058  522.812   5.7886  513.031   6.1353 9.781067 8.434977 
1 1 1    4   18    5 o  155.859   4.8364   1.9526   0.1211   1.9629   0.1677   1.9413   0.1752  156.245   6.6788  155.375   7.0155 0.8707428 9.686316 
1 1 1    4   18    6 o  230.440   4.9062   4.2687   0.1817   4.4158   0.2454   4.0904   0.2702  234.336   6.5176  225.510   7.4567 8.826675 9.903619 
1 1 1    4   18    7 o  470.263   4.9071   17.779   0.3708   18.131   0.5423   17.470   0.5082  474.749   7.1084  466.042   6.7858 8.706940 9.827384 
1 1 1    4   18    8 o  585.372   4.8024   27.551   0.4518   27.947   0.6346   27.145   0.6432  589.368   6.7008  580.830   6.8910 8.538086 9.611805 
1 1 1    4   18    9 o  197.900   5.6746   3.1511   0.1805   3.2740   0.2536   3.0251   0.2568  201.601   7.8293  193.759   8.2479 7.842468 11.37215 
1 1 1    4   18   10 o  363.541   5.4726   10.640   0.3197   10.587   0.4363   10.700   0.4699  362.339   7.4923  364.171   8.0294 -1.831482 10.98207 
1 1 1    4   18   11 o  372.931   5.6970   11.214   0.3414   11.591   0.4945   10.871   0.4720  378.449   8.1303  366.552   8.0129 11.89746 11.41530 
1 1 1    4   18   12 o  187.866   6.5366   2.8581   0.1973   3.0833   0.2901   2.6641   0.2693  194.354   9.2869  180.422   9.3188 13.93213 13.15626 
1 1 1    4   18   13 o   60.621   13.626   0.3242   0.1295   0.2532   0.1869   0.3898   0.1797   53.983   18.188   65.429   16.950 -11.44559 24.86155 
1 1 1    4   18   14 o  114.557   8.5665   1.1080   0.1566   1.2017   0.2311   1.0286   0.2129  116.207   12.574  107.452   12.565 8.754601 17.77603 
1 1 1    4   18   15 o  131.710   9.2230   1.5352   0.1940   1.2484   0.2562   1.9203   0.2969  111.361   14.675  140.718   13.287 -29.35685 19.79654 
1 1 1    4   18   16 o   42.934   15.689   0.2322   0.1410   0.0412   0.1945   0.4438   0.2047   32.952   15.301   53.974   19.003 -21.02208 24.39721 
1 1 1    4   18   17 o   42.221   16.054   0.2940   0.1506   0.3154   0.2178   0.2745   0.2084   38.661   17.248   37.391   16.763 1.269962 24.05156 
1 1 1    4   19    0 o  525.113   5.8078   22.170   0.4900   22.170   0.4900   22.170   0.4900  525.113   5.8078  525.113   5.8078 0.000000 0.000000 
1 1 1    4   19    1 o  498.001   4.2691   19.932   0.3416   19.722   0.5017   20.112   0.4665  495.312   6.3037  500.205   5.8036 -4.893280 8.568389 
1 1 1    4   19    2 o  555.206   4.0910   24.773   0.3650   24.788   0.5145   24.759   0.5179  555.307   5.7660  554.980   5.8066 0.3270264 8.183096 
1 1 1    4   19    3 o  474.097   4.8612   18.066   0.3704   18.226   0.5259   17.908   0.5217  476.122   6.8732  471.940   6.8785 4.182068 9.723898 
1 1 1    4   19    4 o  174.908   4.9004   2.4590   0.1377   2.4716   0.1986   2.4473   0.1912  175.322   7.0508  174.463   6.8181 0.8596954 9.808157 
1 1 1    4   19    5 o  452.362   4.2889   16.447   0.3118   16.386   0.4404   16.508   0.4414  451.455   6.0708  453.131   6.0620 -1.675995 8.579205 
1 1 1    4   19    6 o  759.627   4.4815   46.383   0.5471   47.078   0.7653   45.656   0.7823  765.160   6.2236  753.487   6.4612 11.67328 8.971068 
1 1 1    4   19    7 o  620.016   4.8205   30.906   0.4803   31.248   0.7199   30.631   0.6448  623.218   7.1881  617.111   6.5017 6.106201 9.692322 
1 1 1    4   19    8 o   69.963   11.258   0.4048   0.1223   0.5062   0.1882   0.3308   0.1608   77.699   15.617   62.699   15.931 15.00079 22.30858 
1 1 1    4   19    9 f   85.395   8.9034   0.5945   0.1204   0.4784   0.1639   0.7303   0.1774   75.630   14.004   94.275   11.977 -18.64547 18.42703 
1 1 1    4   19   10 o  177.809   6.4119   2.5483   0.1832   2.4518   0.2570   2.6482   0.2613  173.874   9.2299  180.984   8.9837 -7.109344 12.88016 
1 1 1    4   19   11 o  234.287   6.5339   4.4343   0.2460   4.9624   0.3428   3.8738   0.3532  247.353   8.6251  218.175   10.073 29.17789 13.26149 
1 1 1    4   19   12 o   37.015   14.710   0.0671   0.1308   0.0385   0.1884   0.0938   0.1818   40.618   17.058   43.280   17.296 -2.661873 24.29285 
1 1 1    4   19   13 o   30.640   13.288  -0.0028   0.1211  -0.2811   0.1728   0.2658   0.1697   26.141   12.737   54.272   17.282 -28.13058 21.46830 
1 1 1    4   19   14 o   69.680   12.455   0.4424   0.1343   0.3340   0.1872   0.5574   0.1929   57.026   18.150   75.358   16.394 -18.33193 24.45775 
1 1 1    4   19   15 o   26.347   12.401  -0.0785   0.1352  -0.1518   0.1902  -0.0037   0.1921   28.830   13.882   33.660   15.478 -4.829857 20.79099 
1 1 1    4   19   16 o   51.064   16.109   0.3345   0.1477   0.2709   0.2054   0.4025   0.2126   42.747   17.874   49.987   19.062 -7.239899 26.13074 
1 1 1    4   19   17 o   33.198   14.430   0.1640   0.1434   0.2770   0.2069   0.0595   0.1990   36.415   16.481   29.473   14.193 6.942717 21.74988 
1 1 1    4   20    0 o  677.414   5.8828   36.892   0.6403   36.892   0.6403   36.892   0.6403  677.414   5.8828  677.414   5.8828 0.000000 0.000000 
1 1 1    4   20    1 o  311.950   4.1531   7.8207   0.2082   7.9290   0.2952   7.7136   0.2937  314.067   5.8487  309.769   5.8997 4.297760 8.307473 
1 1 1    4   20    2 o  278.582   4.3333   6.2373   0.1940   6.1707   0.2688   6.3098   0.2803  277.058   6.0364  280.158   6.2259 -3.099670 8.671796 
1 1 1    4   20    3 o  320.026   4.6304   8.2316   0.2381   8.4733   0.3412   8.0021   0.3325  324.640   6.5402  315.484   6.5585 9.156403 9.262176 
1 1 1    4   20    4 o  165.805   5.2643   2.2099   0.1403   2.4326   0.2064   2.0189   0.1912  173.925   7.3863  158.442   7.5080 15.48322 10.53224 
1 1 1    4   20    5 o  191.021   4.6898   2.9330   0.1440   3.0281   0.2044   2.8395   0.2027  194.057   6.5560  187.911   6.7141 6.145508 9.384067 
1 1 1    4   20    6 o  198.159   5.0968   3.1569   0.1623   3.0669   0.2223   3.2596   0.2375  195.263   7.0837  201.297   7.3432 -6.033340 10.20306 
1 1 1    4   20    7 o   73.895   10.485   0.4488   0.1210   0.5170   0.1635   0.3662   0.1800   78.944   13.365   66.000   16.896 12.94440 21.54298 
1 1 1    4   20    8 o   74.576   10.697   0.4579   0.1245   0.2810   0.1795   0.6219   0.1729   58.544   17.632   86.795   12.777 -28.25118 21.77478 
1 1 1    4   20    9 o   44.410   13.783   0.1594   0.1086   0.2818   0.1469   0.0116   0.1615   57.833   15.492   37.257   15.727 20.57538 22.07562 
1 1 1    4   20   10 o  303.645   5.5129   7.4287   0.2690   7.7511   0.3823   7.1126   0.3785  309.765   7.6808  296.677   7.9399 13.08783 11.04708 
1 1 1    4   20   11 o   77.083   12.115   0.4987   0.1451   0.4091   0.1941   0.6122   0.2185   68.535   17.550   84.235   16.731 -15.69949 24.24765 
1 1 1    4   20   12 o  175.586   7.3625   2.5105   0.2077   2.7755   0.3024   2.2737   0.2859  183.188   10.315  165.517   10.807 17.67085 14.93956 
1 1 1    4   20   13 o   64.200   12.823   0.3660   0.1277   0.4195   0.1815   0.3135   0.1796   66.855   16.886   57.770   17.689 9.085064 24.45494 
1 1 1    4   20   14 o   67.395   13.357   0.4275   0.1395   0.4883   0.2014   0.3712   0.1936   68.041   18.100   58.914   18.416 9.127003 25.82141 
1 1 1    4   20   15 o   37.446   15.376   0.1265   0.1483   0.0383   0.2106   0.2132   0.2087   35.763   16.357   43.466   18.082 -7.702435 24.38225 
1 1 1    4   20   16 o   41.889   16.067   0.2328   0.1516   0.2013   0.2196   0.2615   0.2096   38.909   17.342   41.733   17.780 -2.823845 24.83709 
1 1 1    4   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21    0 o  179.597   6.1391   2.6017   0.1767   2.6017   0.1767   2.6017   0.1767  179.597   6.1391  179.597   6.1391 0.000000 0.000000 
1 1 1    4   21    1 f  784.234   4.0133   49.427   0.5058   49.249   0.7143   49.607   0.7163  782.732   5.6785  785.569   5.6742 -2.836670 8.027556 
1 1 1    4   21    2 o  123.187   5.0988   1.2197   0.1009   1.2527   0.1442   1.1881   0.1413  124.607   7.2344  121.338   7.2799 3.269028 10.26321 
1 1 1    4   21    3 o  218.340   5.6175   3.8323   0.1971   3.5861   0.2645   4.1400   0.2956  211.162   7.7936  226.877   8.1083 -15.71449 11.24654 
1 1 1    4   21    4 o  280.095   4.6007   6.3059   0.2071   6.4136   0.2982   6.2057   0.2878  282.423   6.5712  277.811   6.4456 4.611603 9.204689 
1 1 1    4   21    5 o  795.824   4.2967   50.907   0.5495   50.806   0.7754   51.008   0.7788  794.892   6.0704  796.470   6.0847 -1.577637 8.594954 
1 1 1    4   21    6 o  303.182   5.1385   7.3904   0.2504   7.0983   0.3306   7.7832   0.3834  297.052   6.9252  311.012   7.6703 -13.96030 10.33398 
1 1 1    4   21    7 o  270.376   5.6790   5.8798   0.2467   6.1064   0.3363   5.6155   0.3632  275.426   7.5980  264.058   8.5583 11.36865 11.44442 
1 1 1    4   21    8 o  499.796   5.1713   20.095   0.4153   21.193   0.6085   19.137   0.5683  512.948   7.3820  487.460   7.2551 25.48825 10.35041 
1 1 1    4   21    9 o  133.629   7.1396   1.4438   0.1528   1.4895   0.2127   1.3951   0.2195  135.359   9.8462  130.863   10.528 4.495911 14.41482 
1 1 1    4   21   10 f  102.901   9.3318   0.8656   0.1526   0.8991   0.2125   0.8298   0.2194  104.085   12.988   99.651   14.091 4.433662 19.16365 
1 1 1    4   21   11 o  193.922   7.0669   3.0474   0.2202   3.0086   0.3017   3.0917   0.3222  191.686   9.8283  194.119   10.365 -2.432281 14.28380 
1 1 1    4   21   12 o  126.506   7.8946   1.3142   0.1597   1.0464   0.2219   1.6020   0.2300  110.913   12.677  138.663   10.398 -27.75002 16.39546 
1 1 1    4   21   13 o   46.002   14.513   0.1911   0.1199   0.2527   0.1678   0.1268   0.1714   52.045   17.232   42.699   16.879 9.346024 24.12086 
1 1 1    4   21   14 o   55.755   15.436   0.3158   0.1430   0.2456   0.2145   0.3721   0.1919   48.709   18.992   58.092   18.362 -9.383446 26.41755 
1 1 1    4   21   15 o   40.372   15.679   0.1738   0.1457   0.1078   0.2078   0.2377   0.2044   38.025   16.913   44.323   18.110 -6.298534 24.77979 
1 1 1    4   21   16 o   44.425   15.420   0.2581   0.1346   0.1199   0.1859   0.4101   0.1950   34.722   15.676   50.590   18.454 -15.86712 24.21367 
1 1 1    4   22    0 o  133.187   7.2311   1.4387   0.1537   1.4387   0.1537   1.4387   0.1537  133.187   7.2311  133.187   7.2311 0.000000 0.000000 
1 1 1    4   22    1 o  233.648   4.2467   4.3875   0.1594   4.3196   0.2247   4.4564   0.2263  231.801   6.0330  235.443   5.9804 -3.642761 8.494820 
1 1 1    4   22    2 o  504.082   4.1225   20.422   0.3339   20.577   0.4888   20.286   0.4573  505.917   6.0118  502.345   5.6654 3.572205 8.260650 
1 1 1    4   22    3 o  260.232   4.3125   5.4430   0.1803   5.1163   0.2516   5.7880   0.2586  252.261   6.2072  268.314   5.9977 -16.05290 8.631497 
1 1 1    4   22    4 o  853.580   4.5459   58.565   0.6236   59.123   0.8946   58.038   0.8696  857.461   6.4923  849.573   6.3698 7.888123 9.095299 
1 1 1    4   22    5 o  405.693   4.3529   13.230   0.2838   13.304   0.4011   13.156   0.4016  406.740   6.1368  404.470   6.1780 2.269440 8.707911 
1 1 1    4   22    6 o   90.824   8.2552   0.6695   0.1192   0.5311   0.1594   0.8452   0.1795   80.131   12.807  101.780   11.157 -21.64943 16.98550 
1 1 1    4   22    7 o  295.508   5.6075   7.0247   0.2663   7.2359   0.3834   6.8279   0.3701  299.738   7.9597  291.171   7.9102 8.567017 11.22180 
1 1 1    4   22    8 o   44.908   14.799   0.1567   0.1239  -0.0354   0.1873   0.3060   0.1651   37.622   16.419   60.322   16.540 -22.69937 23.30512 
1 1 1    4   22    9 o  213.561   6.3698   3.6767   0.2186   3.8405   0.3481   3.5700   0.2809  217.750   9.9471  210.196   8.3167 7.554199 12.96578 
1 1 1    4   22   10 o  132.368   7.9658   1.4241   0.1687   1.5684   0.2611   1.3207   0.2209  138.010   11.889  126.805   10.949 11.20538 16.16285 
1 1 1    4   22   11 o   82.837   10.423   0.5717   0.1357   0.3957   0.1755   0.8332   0.2139   67.097   16.412   99.095   13.808 -31.99863 21.44766 
1 1 1    4   22   12 o   34.018   13.671   0.0558   0.1143  -0.0437   0.1584   0.1638   0.1651   32.800   14.666   46.091   16.958 -13.29117 22.41983 
1 1 1    4   22   13 o   57.705   13.946   0.3098   0.1279   0.3834   0.1772   0.2298   0.1847   62.445   17.139   49.798   17.994 12.64687 24.85058 
1 1 1    4   22   14 f   34.111   14.387   0.0639   0.1349   0.0028   0.1923   0.1232   0.1894   35.016   15.864   40.466   17.054 -5.449963 23.29214 
1 1 1    4   22   15 o   67.903   13.499   0.4750   0.1421   0.5872   0.2024   0.3660   0.1995   69.428   17.996   52.362   18.727 17.06566 25.97200 
1 1 1    4   22   16 o   48.901   16.209   0.3362   0.1485   0.2544   0.1968   0.4442   0.2262   39.842   17.109   48.068   19.262 -8.225624 25.76310 
1 1 1    4   23    0 o  649.684   5.6901   33.936   0.5940   33.936   0.5940   33.936   0.5940  649.684   5.6901  649.684   5.6901 0.000000 0.000000 
1 1 1    4   23    1 o  122.948   5.6594   1.2152   0.1118   1.0825   0.1533   1.3661   0.1634  115.708   8.3004  130.088   7.8549 -14.38013 11.42784 
1 1 1    4   23    2 o  533.760   4.4952   22.899   0.3856   23.043   0.6181   22.808   0.4934  535.286   7.1852  532.635   5.7639 2.651306 9.211339 
1 1 1    4   23    3 o  384.754   4.5203   11.899   0.2795   11.698   0.4278   12.049   0.3691  381.393   6.9804  387.110   5.9341 -5.716949 9.161817 
1 1 1    4   23    4 o  409.490   4.6496   13.479   0.3060   13.119   0.4653   13.754   0.4061  403.845   7.1701  413.573   6.1105 -9.728088 9.420604 
1 1 1    4   23    5 o  734.629   4.5999   43.386   0.5430   43.050   0.7663   43.725   0.7696  731.578   6.5184  737.293   6.4957 -5.715088 9.202341 
1 1 1    4   23    6 o  140.782   6.5637   1.5947   0.1485   1.4429   0.2070   1.7557   0.2131  133.448   9.7195  147.347   9.0449 -13.89890 13.27702 
1 1 1    4   23    7 o  233.049   6.0727   4.3712   0.2274   4.5286   0.3263   4.2226   0.3171  237.011   8.5681  228.859   8.6227 8.152893 12.15579 
1 1 1    4   23    8 o  208.696   6.0282   3.5079   0.2022   3.1695   0.2904   3.8263   0.2817  198.071   9.1220  217.761   8.0491 -19.69009 12.16548 
1 1 1    4   23    9 o  161.712   6.4419   2.1097   0.1674   2.0789   0.2310   2.1438   0.2429  159.970   9.0227  162.389   9.3494 -2.419434 12.99311 
1 1 1    4   23   10 o  122.949   7.3553   1.2287   0.1447   1.1876   0.2006   1.2732   0.2088  120.156   10.492  124.429   10.543 -4.272957 14.87443 
1 1 1    4   23   11 o  110.225   8.5573   0.9993   0.1504   1.1458   0.1980   0.7995   0.2313  117.370   10.611   95.952   15.529 21.41853 18.80746 
1 1 1    4   23   12 o   51.517   14.724   0.2397   0.1280   0.2449   0.1681   0.2324   0.1975   52.202   17.241   51.896   18.624 0.3062019 25.37898 
1 1 1    4   23   13 o   59.447   14.861   0.3393   0.1416   0.4402   0.1918   0.2186   0.2099   65.761   17.742   48.817   18.855 16.94382 25.89017 
1 1 1    4   23   14 o   53.360   15.973   0.3041   0.1477   0.5393   0.2137   0.0892   0.2043   68.279   18.854   39.020   17.085 29.25860 25.44350 
1 1 1    4   23   15 f   34.991   14.656   0.1045   0.1385   0.1455   0.1855   0.0527   0.2082   38.609   16.594   35.336   16.198 3.273308 23.18893 
1 1 1    4   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   24    0 o  620.971   5.7758   31.006   0.5763   31.006   0.5763   31.006   0.5763  620.971   5.7758  620.971   5.7758 0.000000 0.000000 
1 1 1    4   24    1 o  564.834   4.3726   25.643   0.3969   25.182   0.5560   26.123   0.5667  559.630   6.1829  569.989   6.1868 -10.35803 8.746707 
1 1 1    4   24    2 o  341.738   4.5406   9.3873   0.2494   9.5495   0.3793   9.2639   0.3309  344.590   6.8495  339.430   6.0668 5.159698 9.149978 
1 1 1    4   24    3 o  211.680   4.8523   3.6021   0.1651   3.5575   0.2358   3.6451   0.2311  210.306   6.9769  212.887   6.7563 -2.580460 9.712051 
1 1 1    4   24    4 o  486.123   4.5142   18.997   0.3526   18.830   0.4969   19.167   0.5005  483.857   6.3907  488.163   6.3807 -4.306488 9.030685 
1 1 1    4   24    5 o   47.801   14.181   0.1871   0.1168   0.2321   0.1529   0.1242   0.1809   53.453   16.311   46.441   17.613 7.011486 24.00559 
1 1 1    4   24    6 o  229.484   6.2083   4.2380   0.2289   4.0861   0.3071   4.4281   0.3435  225.183   8.4864  234.363   9.1213 -9.180298 12.45860 
1 1 1    4   24    7 o   40.752   14.843   0.1104   0.1261   0.0135   0.1541   0.3065   0.2193   36.561   15.395   61.634   19.644 -25.07292 24.95753 
1 1 1    4   24    8 f  219.896   6.5180   3.8983   0.2303   3.7110   0.3007   4.1641   0.3583  214.263   8.7334  226.785   9.8304 -12.52188 13.14945 
1 1 1    4   24    9 o   52.724   13.338   0.2367   0.1131   0.2894   0.1439   0.1514   0.1829   58.183   15.217   47.875   17.801 10.30861 23.41896 
1 1 1    4   24   10 f   78.621   11.107   0.5170   0.1364   0.5535   0.1749   0.4602   0.2180   80.539   14.024   72.115   18.665 8.423447 23.34596 
1 1 1    4   24   11 o   79.202   12.270   0.5372   0.1511   0.6844   0.1974   0.3285   0.2349   88.695   14.336   60.784   20.394 27.91126 24.92867 
1 1 1    4   24   12 o  138.504   8.7945   1.6063   0.1947   1.7739   0.2636   1.4049   0.2889  143.546   11.524  125.148   14.643 18.39827 18.63386 
1 1 1    4   24   13 o   60.100   14.970   0.3527   0.1440   0.3045   0.1920   0.4146   0.2178   53.977   18.437   61.572   19.572 -7.595425 26.88851 
1 1 1    4   24   14 o   55.317   15.496   0.3240   0.1432   0.3715   0.1913   0.2635   0.2161   56.288   18.387   48.084   18.969 8.203369 26.41750 
1 1 1    4   24   15 o   32.960   14.672   0.0623   0.1566  -0.0026   0.2087   0.1460   0.2370   32.927   15.471   38.817   17.596 -5.889805 23.42958 
1 1 1    4   25    0 f  313.281   6.1217   7.9002   0.3079   7.9002   0.3079   7.9002   0.3079  313.281   6.1217  313.281   6.1217 0.000000 0.000000 
1 1 1    4   25    1 o  462.296   4.3226   17.179   0.3211   17.169   0.4705   17.187   0.4394  462.060   6.3370  462.327   5.9136 -0.2668762 8.667671 
1 1 1    4   25    2 o  776.997   5.1192   48.538   0.6392   48.565   0.9698   48.517   0.8499  776.913   7.7681  776.649   6.8099 0.2630615 10.33042 
1 1 1    4   25    3 o  588.489   4.6102   27.842   0.4360   27.487   0.6708   28.101   0.5737  584.502   7.1412  591.113   6.0396 -6.611084 9.352705 
1 1 1    4   25    4 o  109.534   7.7207   0.9705   0.1350   0.9940   0.2102   0.9541   0.1762  110.332   12.054  108.317   10.243 2.015602 15.81762 
1 1 1    4   25    5 o  255.660   5.5694   5.2580   0.2288   5.3165   0.3409   5.2100   0.3087  256.895   8.2573  254.365   7.5519 2.530045 11.18995 
1 1 1    4   25    6 o  180.623   5.7468   2.6257   0.1668   2.6887   0.2396   2.5664   0.2324  182.624   8.1638  178.428   8.1043 4.195435 11.50338 
1 1 1    4   25    7 o  232.049   5.8968   4.3368   0.2199   4.2687   0.3024   4.4132   0.3203  229.970   8.1826  233.785   8.5264 -3.814468 11.81757 
1 1 1    4   25    8 o  126.164   7.2328   1.2895   0.1460   1.2693   0.2156   1.3065   0.1985  124.532   10.882  126.564   9.8374 -2.032150 14.66924 
1 1 1    4   25    9 o  150.507   6.4142   1.8306   0.1551   2.0519   0.2166   1.5974   0.2223  158.776   8.5193  139.688   9.9695 19.08772 13.11368 
1 1 1    4   25   10 o   54.774   13.416   0.2602   0.1172   0.3659   0.1619   0.1439   0.1698   64.517   15.751   45.741   17.122 18.77617 23.26557 
1 1 1    4   25   11 o  203.208   6.5903   3.3698   0.2152   3.5682   0.3026   3.1666   0.3062  207.682   9.0654  194.953   9.8046 12.72835 13.35337 
1 1 1    4   25   12 o   87.137   10.658   0.6575   0.1461   0.6996   0.1996   0.6089   0.2145   87.215   14.768   79.399   17.302 7.815643 22.74759 
1 1 1    4   25   13 o   36.169   14.796   0.0841   0.1367   0.1337   0.1786   0.0139   0.2124   41.586   16.951   37.585   16.881 4.000690 23.92284 
1 1 1    4   25   14 o   42.304   15.926   0.1825   0.1473   0.0135   0.1978   0.3927   0.2206   35.063   15.964   55.785   19.717 -20.72128 25.36964 
1 1 1    4   25   15 o   45.937   23.230   1.1040   0.8372   1.1040   0.8372   0.0000   0.0000   45.937   23.230  ?   ?  0.000000 23.22999 
1 1 1    4   26    0 o  494.141   6.8939   19.652   0.5472   19.652   0.5472   19.652   0.5472  494.141   6.8939  494.141   6.8939 0.000000 0.000000 
1 1 1    4   26    1 o  262.884   4.8097   5.5561   0.2032   5.2053   0.3017   5.8474   0.2749  254.345   7.3810  269.626   6.3442 -15.28178 9.732813 
1 1 1    4   26    2 o  544.275   5.0861   23.820   0.4449   23.885   0.6679   23.767   0.5964  544.777   7.6287  543.517   6.8285 1.259888 10.23846 
1 1 1    4   26    3 o  386.067   4.7656   11.985   0.2957   11.913   0.4352   12.046   0.4029  384.746   7.0387  386.937   6.4800 -2.191132 9.567358 
1 1 1    4   26    4 o  190.086   5.8030   2.9070   0.1773   2.7552   0.2460   3.0710   0.2557  184.934   8.2769  195.253   8.1486 -10.31892 11.61490 
1 1 1    4   26    5 o  519.181   4.7436   21.681   0.3958   21.662   0.5590   21.701   0.5604  518.673   6.7065  519.137   6.7175 -0.4640503 9.492198 
1 1 1    4   26    6 o  202.564   5.7552   3.3036   0.1873   3.4194   0.2675   3.1921   0.2625  205.880   8.0843  198.907   8.2119 6.973633 11.52350 
1 1 1    4   26    7 o  209.118   5.6998   3.5231   0.1915   3.5954   0.2574   3.4334   0.2867  211.036   7.5914  206.084   8.6560 4.952148 11.51325 
1 1 1    4   26    8 o  155.092   6.4112   1.9419   0.1598   1.8907   0.2323   1.9878   0.2201  152.313   9.5386  156.349   8.7975 -4.036118 12.97615 
1 1 1    4   26    9 o   79.264   9.2732   0.5189   0.1159   0.6963   0.1616   0.3313   0.1663   91.461   11.232   61.696   16.463 29.76512 19.92999 
1 1 1    4   26   10 o   38.470   14.031   0.1063   0.1127   0.2095   0.1577  -0.0014   0.1611   49.999   16.709   35.539   15.370 14.46067 22.70361 
1 1 1    4   26   11 o   95.920   9.1076   0.7715   0.1387   0.6960   0.1879   0.8620   0.2057   88.860   13.587   99.264   13.221 -10.40448 18.95834 
1 1 1    4   26   12 o   95.937   10.157   0.7955   0.1542   0.6687   0.2094   0.9458   0.2279   83.597   16.172  101.329   14.403 -17.73223 21.65618 
1 1 1    4   26   13 o   41.657   15.611   0.1574   0.1412   0.2075   0.1848   0.0873   0.2187   46.236   17.737   40.824   17.782 5.412323 25.11615 
1 1 1    4   26   14 o   43.561   15.671   0.2039   0.1399   0.2871   0.1914   0.1084   0.2050   48.796   18.200   38.847   17.060 9.948597 24.94533 
1 1 1    4   27    0 o  125.472   11.024   1.2984   0.2183   1.2984   0.2183   1.2984   0.2183  125.472   11.024  125.472   11.024 0.000000 0.000000 
1 1 1    4   27    1 o  243.367   6.0562   4.7646   0.2368   4.6517   0.3596   4.8511   0.3148  240.268   9.3137  245.456   7.9799 -5.188293 12.26476 
1 1 1    4   27    2 o  312.310   5.7761   7.8463   0.2899   7.6438   0.4153   8.0389   0.4049  308.050   8.3886  315.951   7.9741 -7.900421 11.57388 
1 1 1    4   27    3 o  226.753   5.3858   4.1361   0.1963   4.0937   0.2717   4.1824   0.2838  225.464   7.4986  227.877   7.7498 -2.413345 10.78369 
1 1 1    4   27    4 f  225.392   5.3019   4.0873   0.1920   4.3278   0.2767   3.8637   0.2668  231.780   7.4276  218.989   7.5808 12.79089 10.61308 
1 1 1    4   27    5 o  134.238   6.6384   1.4516   0.1432   1.4138   0.1981   1.4930   0.2073  131.980   9.4000  135.620   9.5729 -3.640182 13.41648 
1 1 1    4   27    6 o  239.146   5.2268   4.6046   0.2009   4.5069   0.2810   4.7067   0.2873  236.355   7.3980  241.536   7.4008 -5.180710 10.46430 
1 1 1    4   27    7 o   27.201   12.027  -0.0318   0.1035   0.0789   0.1361  -0.1839   0.1595   38.877   15.137   28.110   13.304 10.76718 20.15310 
1 1 1    4   27    8 o  200.232   6.2878   3.2396   0.2023   3.0914   0.2830   3.3945   0.2894  195.020   9.0301  204.411   8.8089 -9.391022 12.61507 
1 1 1    4   27    9 o   44.334   14.096   0.1631   0.1130   0.0416   0.1494   0.3252   0.1726   37.089   15.352   60.802   17.002 -23.71370 22.90806 
1 1 1    4   27   10 o   96.614   9.8098   0.7808   0.1502   0.8557   0.2152   0.7097   0.2097   99.341   13.856   89.732   15.080 9.608315 20.47919 
1 1 1    4   27   11 o  151.366   7.9692   1.9034   0.1932   2.2207   0.2607   1.5173   0.2876  161.975   10.066  130.792   13.897 31.18231 17.15952 
1 1 1    4   27   12 o   39.631   14.949   0.1268   0.1299   0.0102   0.1690   0.2948   0.2029   35.043   15.437   54.022   18.927 -18.97850 24.42410 
1 1 1    4   27   13 o   57.232   14.715   0.3266   0.1361   0.5329   0.1924   0.1200   0.1926   71.390   17.010   40.938   17.222 30.45219 24.20645 
1 1 1    4   27   14 f   38.291   16.915   0.1157   0.2043   0.3445   0.2993  -0.0840   0.2796   48.226   20.903   35.044   16.863 13.18212 26.85693 
1 1 1    4   28    0 o  123.568   9.7526   1.2540   0.1909   1.2540   0.1909   1.2540   0.1909  123.568   9.7526  123.568   9.7526 0.000000 0.000000 
1 1 1    4   28    1 o  294.701   5.3428   6.9865   0.2530   6.7186   0.3493   7.2820   0.3670  288.830   7.5265  300.690   7.5945 -11.85995 10.69231 
1 1 1    4   28    2 o  201.857   5.4054   3.2782   0.1753   3.1109   0.2460   3.4509   0.2500  196.502   7.7903  206.983   7.5157 -10.48077 10.82470 
1 1 1    4   28    3 o  148.246   6.8120   1.7699   0.1623   1.9659   0.2453   1.6174   0.2164  155.734   9.8531  141.235   9.5914 14.49870 13.75058 
1 1 1    4   28    4 o  403.009   4.8836   13.068   0.3163   12.797   0.4368   13.367   0.4586  398.547   6.8199  407.288   7.0064 -8.740326 9.777568 
1 1 1    4   28    5 o   78.368   9.2184   0.5032   0.1139   0.3806   0.1573   0.6381   0.1651   67.006   14.985   87.880   12.002 -20.87362 19.19844 
1 1 1    4   28    6 o   59.757   11.277   0.2995   0.1043   0.3999   0.1441   0.1890   0.1512   68.826   13.511   49.119   16.362 19.70653 21.21895 
1 1 1    4   28    7 o  117.765   7.3600   1.1261   0.1386   1.0933   0.1834   1.1698   0.2116  115.521   9.9772  119.239   11.173 -3.717918 14.97910 
1 1 1    4   28    8 o   69.242   10.362   0.4007   0.1118   0.4647   0.1548   0.3311   0.1615   73.787   13.551   61.643   16.124 12.14369 21.06208 
1 1 1    4   28    9 o   50.401   13.840   0.2214   0.1155   0.2699   0.1552   0.1612   0.1730   55.391   16.328   46.906   17.337 8.485409 23.81569 
1 1 1    4   28   10 o   55.833   14.833   0.2814   0.1354   0.2337   0.1843   0.3374   0.1994   51.903   18.046   60.208   18.671 -8.305016 25.96651 
1 1 1    4   28   11 o   61.361   14.358   0.3477   0.1391   0.4177   0.1841   0.2549   0.2122   65.733   17.222   52.661   19.246 13.07278 25.82629 
1 1 1    4   28   12 o   67.257   13.268   0.4192   0.1383   0.6683   0.1928   0.1549   0.1985   84.084   14.807   44.512   17.972 39.57238 23.28623 
1 1 1    4   28   13 o   31.439   13.461   0.0385   0.1212  -0.0036   0.1669   0.0855   0.1763   32.942   14.865   37.855   16.222 -4.912590 22.00277 
1 1 1    4   29    0 o   51.211   18.933   0.2855   0.1445   0.2855   0.1445   0.2855   0.1445   51.211   18.933   51.211   18.933 0.000000 0.000000 
1 1 1    4   29    1 o   70.027   10.092   0.4041   0.1103   0.4811   0.1613   0.3364   0.1512   75.878   13.731   63.093   15.110 12.78535 20.41706 
1 1 1    4   29    2 o  254.042   5.1973   5.1932   0.2122   5.0246   0.3096   5.3427   0.2914  249.661   7.7157  257.512   7.0416 -7.851028 10.44585 
1 1 1    4   29    3 o  166.994   6.6776   2.2468   0.1792   2.1168   0.2555   2.3726   0.2514  161.531   9.8920  171.155   9.1723 -9.624329 13.49009 
1 1 1    4   29    4 o  121.990   6.9085   1.2036   0.1349   1.0787   0.1940   1.3205   0.1876  114.922   10.625  127.482   9.2215 -12.56062 14.06901 
1 1 1    4   29    5 o  228.822   5.5431   4.2185   0.2038   4.1762   0.2778   4.2679   0.3000  227.399   7.6015  229.800   8.1242 -2.400208 11.12591 
1 1 1    4   29    6 o   80.524   9.4416   0.5333   0.1199   0.5352   0.1684   0.5313   0.1706   79.719   13.637   79.358   13.883 0.3611450 19.46068 
1 1 1    4   29    7 o  104.017   7.5586   0.8817   0.1255   1.0477   0.1783   0.7188   0.1766  112.898   9.9284   92.777   12.139 20.12120 15.68170 
1 1 1    4   29    8 o   25.465   11.618  -0.0633   0.1055  -0.1891   0.1365   0.1232   0.1662   24.688   11.854   43.995   16.832 -19.30697 20.58748 
1 1 1    4   29    9 o   50.509   14.632   0.2245   0.1256   0.3981   0.1704   0.0181   0.1859   66.489   16.119   38.719   16.626 27.77039 23.15685 
1 1 1    4   29   10 o   37.326   14.433   0.0913   0.1231   0.1147   0.1588   0.0561   0.1948   41.626   16.311   40.695   17.230 0.9313698 23.72623 
1 1 1    4   29   11 o   40.259   14.565   0.1335   0.1211   0.1526   0.1633   0.1102   0.1804   43.761   16.702   41.879   17.051 1.882202 23.86847 
1 1 1    4   29   12 o   30.187   13.256   0.0024   0.1238   0.1406   0.1747  -0.1368   0.1753   42.341   16.943   29.494   13.956 12.84650 21.95054 
1 1 1    4   29   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   30    0 o  623.145   6.9435   31.311   0.6951   31.311   0.6951   31.311   0.6951  623.145   6.9435  623.145   6.9435 0.000000 0.000000 
1 1 1    4   30    1 o  381.550   5.3579   11.719   0.3285   11.977   0.4778   11.487   0.4525  385.353   7.7150  377.436   7.4598 7.916626 10.73176 
1 1 1    4   30    2 o   97.995   7.8274   0.7797   0.1222   0.8437   0.1723   0.7148   0.1735  101.523   10.721   93.144   11.858 8.378220 15.98622 
1 1 1    4   30    3 o  150.184   6.5194   1.8182   0.1573   1.7159   0.2378   1.8979   0.2098  145.196   10.258  153.022   8.5677 -7.826294 13.36535 
1 1 1    4   30    4 o  291.227   5.2440   6.8317   0.2454   7.0085   0.3306   6.6147   0.3663  294.688   6.9814  286.098   7.9665 8.589508 10.59269 
1 1 1    4   30    5 o  202.945   5.9018   3.3224   0.1925   3.3407   0.2608   3.3004   0.2852  203.173   7.9877  201.790   8.7964 1.383636 11.88192 
1 1 1    4   30    6 o  153.357   6.5450   1.9016   0.1613   1.6506   0.2180   2.2051   0.2397  142.056   9.6066  164.417   9.1095 -22.36060 13.23891 
1 1 1    4   30    7 o  188.467   5.9120   2.8737   0.1791   2.7029   0.2446   3.0709   0.2628  182.158   8.3557  194.141   8.4243 -11.98338 11.86539 
1 1 1    4   30    8 o   48.972   14.700   0.2073   0.1249   0.1968   0.1699   0.2197   0.1843   49.435   17.320   51.797   18.044 -2.361118 25.01157 
1 1 1    4   30    9 o   82.837   11.756   0.5887   0.1521   0.6827   0.2052   0.4740   0.2266   87.638   15.114   70.810   19.362 16.82800 24.56228 
1 1 1    4   30   10 o   69.729   13.170   0.4336   0.1422   0.5829   0.2007   0.2832   0.2014   79.242   16.306   55.188   18.880 24.05387 24.94674 
1 1 1    4   30   11 o   29.846   13.035  -0.0005   0.1183  -0.0176   0.1680   0.0163   0.1665   33.996   15.159   35.505   15.488 -1.509304 21.67171 
1 1 1    4   30   12 o   54.388   14.903   0.2928   0.1341   0.1165   0.1784   0.5218   0.2034   40.540   16.779   70.281   17.944 -29.74055 24.56618 
1 1 1    4   31    0 o  216.487   7.2687   3.7958   0.2522   3.7958   0.2522   3.7958   0.2522  216.487   7.2687  216.487   7.2687 0.000000 0.000000 
1 1 1    4   31    1 o  337.700   5.3648   9.1846   0.2911   9.1736   0.4377   9.1932   0.3899  337.000   8.0823  337.546   7.1880 -0.5462341 10.81623 
1 1 1    4   31    2 o  211.434   5.6104   3.6018   0.1906   3.4625   0.2814   3.7200   0.2592  206.944   8.4614  214.642   7.5133 -7.697968 11.31564 
1 1 1    4   31    3 o   62.090   10.628   0.3217   0.1022   0.5670   0.1493   0.1053   0.1403   82.692   11.550   41.309   15.545 41.38278 19.36636 
1 1 1    4   31    4 o  174.600   5.9081   2.4595   0.1658   2.2346   0.2323   2.6927   0.2366  165.802   8.7504  182.370   8.0735 -16.56795 11.90594 
1 1 1    4   31    5 o  185.023   6.4752   2.7673   0.1925   2.8341   0.2753   2.7033   0.2693  186.678   9.1773  182.081   9.2350 4.596771 13.01954 
1 1 1    4   31    6 o   87.581   9.5363   0.6336   0.1320   0.4352   0.1796   0.8669   0.1948   70.611   16.178  101.838   12.141 -31.22695 20.22662 
1 1 1    4   31    7 o   42.675   14.392   0.1460   0.1170   0.3136   0.1659  -0.0197   0.1650   59.579   16.673   35.132   15.370 24.44728 22.67649 
1 1 1    4   31    8 o  143.479   6.8382   1.6784   0.1577   1.8141   0.2178   1.5288   0.2286  148.044   9.1984  135.199   10.607 12.84500 14.03960 
1 1 1    4   31    9 o   54.547   14.898   0.2691   0.1343   0.3717   0.1826   0.1482   0.1982   63.161   17.424   46.465   18.217 16.69618 25.20805 
1 1 1    4   31   10 o   90.177   10.180   0.6942   0.1449   0.8465   0.2037   0.5381   0.2063   97.775   13.310   75.168   17.417 22.60707 21.92006 
1 1 1    4   31   11 f   36.007   14.217   0.0867   0.1215   0.0376   0.1652   0.1444   0.1792   36.258   15.624   43.422   17.229 -7.164295 23.25820 
1 1 1    4   32    0 o  166.733   9.5777   2.2798   0.2547   2.2798   0.2547   2.2798   0.2547  166.733   9.5777  166.733   9.5777 0.000000 0.000000 
1 1 1    4   32    1 o  206.267   5.3474   3.4288   0.1772   3.5152   0.2406   3.3263   0.2622  208.597   7.1761  202.775   8.0458 5.821960 10.78107 
1 1 1    4   32    2 o   67.138   11.620   0.3778   0.1208   0.3146   0.1663   0.4484   0.1759   60.649   16.585   72.402   15.577 -11.75370 22.75339 
1 1 1    4   32    3 o  173.249   5.6434   2.4214   0.1571   2.3005   0.2166   2.5556   0.2282  168.526   7.9992  177.626   7.9950 -9.099716 11.30961 
1 1 1    4   32    4 o  273.737   5.3343   6.0462   0.2346   6.4712   0.3341   5.6324   0.3296  282.660   7.3554  263.581   7.7822 19.07880 10.70814 
1 1 1    4   32    5 o  211.597   5.8485   3.6196   0.1989   3.7130   0.2743   3.5161   0.2888  213.746   7.9843  207.797   8.6486 5.948883 11.77062 
1 1 1    4   32    6 o  221.797   6.7501   3.9929   0.2406   4.2723   0.3426   3.7212   0.3379  228.380   9.3362  212.898   9.8764 15.48108 13.59076 
1 1 1    4   32    7 o  136.562   7.2768   1.5247   0.1591   1.5066   0.2168   1.5458   0.2342  134.688   10.091  136.120   10.797 -1.432373 14.77824 
1 1 1    4   32    8 o   50.596   15.221   0.2263   0.1338   0.3722   0.1789   0.0412   0.2016   63.767   17.108   41.066   17.466 22.70122 24.44877 
1 1 1    4   32    9 o   94.597   9.6193   0.7536   0.1442   0.7742   0.1921   0.7269   0.2182   94.165   13.045   89.649   15.722 4.516045 20.42926 
1 1 1    4   32   10 o   30.131   13.202  -0.0064   0.1222  -0.1948   0.1653   0.2208   0.1814   27.295   13.090   49.678   17.847 -22.38264 22.13297 
1 1 1    4   32   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   33    0 o   99.295   12.376   0.8462   0.1892   0.8462   0.1892   0.8462   0.1892   99.295   12.376   99.295   12.376 0.000000 0.000000 
1 1 1    4   33    1 o  250.653   5.5462   5.0689   0.2234   5.0438   0.3199   5.0928   0.3122  249.485   7.9779  250.754   7.7466 -1.269043 11.12012 
1 1 1    4   33    2 o  163.574   6.9771   2.1648   0.1834   2.0833   0.2347   2.2926   0.2939  159.809   9.1785  167.133   11.003 -7.323364 14.32874 
1 1 1    4   33    3 o  161.267   6.0564   2.1018   0.1570   2.0846   0.2114   2.1230   0.2343  160.003   8.2504  161.252   9.0778 -1.248337 12.26686 
1 1 1    4   33    4 f  108.212   7.6806   0.9556   0.1327   0.7624   0.1809   1.1808   0.1953   95.459   12.060  119.672   10.253 -24.21307 15.82932 
1 1 1    4   33    5 o   64.489   10.979   0.3516   0.1097   0.3341   0.1486   0.3726   0.1627   61.814   15.087   65.153   15.720 -3.339329 21.78848 
1 1 1    4   33    6 o  100.268   8.0081   0.8260   0.1280   0.8935   0.1766   0.7514   0.1857  103.413   10.782   94.078   12.601 9.335442 16.58437 
1 1 1    4   33    7 o  112.365   7.9197   1.0387   0.1421   1.1191   0.2038   0.9626   0.1983  115.382   11.127  106.661   11.762 8.721504 16.19116 
1 1 1    4   33    8 o   39.247   14.413   0.1135   0.1192   0.2019   0.1670   0.0216   0.1703   49.088   17.170   37.255   15.953 11.83270 23.43667 
1 1 1    4   33    9 o   73.741   11.648   0.4727   0.1335   0.4875   0.1839   0.4561   0.1940   72.577   16.181   69.491   17.406 3.085312 23.76491 
1 1 1    4   33   10 o  108.344   13.545   1.0596   0.2307   0.9472   0.2913   1.2487   0.3778   97.138   19.339  108.212   22.464 -11.07330 29.64139 
1 1 1    4   34    0 o   38.046   19.805   0.1850   0.1577   0.1850   0.1577   0.1850   0.1577   38.046   19.805   38.046   19.805 0.000000 0.000000 
1 1 1    4   34    1 o   59.977   12.297   0.3064   0.1145   0.1628   0.1625   0.4482   0.1615   47.089   16.893   72.292   14.406 -25.20284 22.20177 
1 1 1    4   34    2 o   65.014   10.378   0.3541   0.1048   0.3147   0.1482   0.3934   0.1481   60.230   15.289   67.650   14.082 -7.419407 20.78616 
1 1 1    4   34    3 o   64.211   10.737   0.3470   0.1069   0.3907   0.1492   0.3009   0.1532   67.280   14.239   58.794   15.855 8.486134 21.31016 
1 1 1    4   34    4 o  146.080   6.2549   1.7289   0.1468   1.6818   0.2078   1.7758   0.2075  143.154   9.0799  147.202   8.8127 -4.047440 12.65336 
1 1 1    4   34    5 o   84.576   9.0371   0.5923   0.1209   0.6264   0.1736   0.5601   0.1686   85.713   13.009   80.803   13.456 4.910721 18.71602 
1 1 1    4   34    6 o   64.760   12.252   0.3612   0.1228   0.2803   0.1843   0.4259   0.1648   56.526   18.009   69.419   15.191 -12.89344 23.56062 
1 1 1    4   34    7 o   79.307   10.561   0.5315   0.1313   0.5587   0.1897   0.5065   0.1818   79.309   15.437   75.381   15.528 3.928291 21.89511 
1 1 1    4   34    8 o   35.205   13.945   0.0689   0.1172   0.0272   0.1714   0.1055   0.1607   37.508   16.031   41.394   16.349 -3.886318 22.89719 
1 1 1    4   34    9 o   82.066   12.736   0.5963   0.1625   0.4476   0.2517   0.7027   0.2129   66.299   21.036   87.213   15.768 -20.91409 26.28978 
1 1 1    4   35    0 o  129.660   9.4350   1.4019   0.1942   1.4019   0.1942   1.4019   0.1942  129.660   9.4350  129.660   9.4350 0.000000 0.000000 
1 1 1    4   35    1 o  125.407   7.0124   1.2794   0.1408   1.2254   0.2061   1.3266   0.1927  121.752   10.639  127.064   9.5072 -5.313049 14.26770 
1 1 1    4   35    2 o   91.542   7.9376   0.6867   0.1156   0.6841   0.1658   0.6891   0.1613   90.362   11.694   90.821   11.294 -0.4584961 16.25714 
1 1 1    4   35    3 f   42.817   13.798   0.1505   0.1080   0.0054   0.1530   0.2944   0.1523   35.301   15.119   58.028   15.877 -22.72720 21.92363 
1 1 1    4   35    4 o   95.053   8.2005   0.7425   0.1240   0.5204   0.1750   0.9670   0.1759   77.478   14.587  107.938   10.263 -30.45980 17.83572 
1 1 1    4   35    5 o   96.349   8.4310   0.7649   0.1292   0.6672   0.1817   0.8651   0.1839   88.334   13.202  101.485   11.476 -13.15147 17.49274 
1 1 1    4   35    6 o   60.082   13.115   0.3152   0.1231   0.3179   0.1889   0.3132   0.1622   59.542   18.121   59.160   16.463 0.3828850 24.48244 
1 1 1    4   35    7 o   42.799   14.429   0.1518   0.1176   0.3726   0.1673  -0.0641   0.1654   64.014   16.237   32.637   14.756 31.37669 21.93979 
1 1 1    4   35    8 o   32.438   14.869  -0.0853   0.1754   0.0046   0.2444  -0.1809   0.2520   41.955   18.518   36.255   17.023 5.699467 25.15316 
1 1 1    4   36    0 o   22.482   14.740  -0.0057   0.1330  -0.0057   0.1330  -0.0057   0.1330   22.482   14.740   22.482   14.740 0.000000 0.000000 
1 1 1    4   36    1 o  176.189   6.1009   2.5134   0.1727   2.1012   0.2579   2.8487   0.2326  159.743   10.099  187.143   7.7351 -27.39973 12.72057 
1 1 1    4   36    2 o   63.456   10.603   0.3395   0.1043   0.3178   0.1507   0.3595   0.1446   60.251   15.478   64.331   14.348 -4.080307 21.10557 
1 1 1    4   36    3 o   63.558   11.011   0.3422   0.1084   0.5358   0.1621   0.1858   0.1457   79.181   13.208   47.780   16.062 31.40145 20.79491 
1 1 1    4   36    4 f   51.589   13.946   0.2316   0.1184   0.1055   0.1627   0.3733   0.1725   42.370   16.536   64.825   16.515 -22.45464 23.37103 
1 1 1    4   36    5 o   85.639   9.1130   0.6091   0.1235   0.8295   0.1791   0.4092   0.1705   99.249   11.437   67.793   15.923 31.45624 19.60459 
1 1 1    4   36    6 o   54.863   15.156   0.2685   0.1380   0.2372   0.1985   0.2978   0.1921   53.103   18.712   57.609   18.389 -4.506756 26.23504 
1 1 1    4   36    7 o   75.313   29.851   0.6041   0.5375   0.6041   0.5375   0.0000   0.0000   75.313   29.851  ?   ?  0.000000 29.85135 
1 1 1    4   37    0 o  164.889   8.3631   2.2505   0.2203   2.2505   0.2203   2.2505   0.2203  164.889   8.3631  164.889   8.3631 0.000000 0.000000 
1 1 1    4   37    1 o  192.763   5.7675   3.0073   0.1787   3.2209   0.2682   2.8368   0.2396  198.690   8.3995  186.603   7.9885 12.08673 11.59176 
1 1 1    4   37    2 o  133.548   6.4540   1.4466   0.1385   1.3381   0.2009   1.5450   0.1912  127.278   9.8991  137.220   8.7179 -9.942352 13.19064 
1 1 1    4   37    3 o   70.070   11.096   0.4153   0.1208   0.1925   0.1746   0.6198   0.1672   49.492   17.537   85.392   12.563 -35.90042 21.57241 
1 1 1    4   37    4 o   91.917   9.7224   0.7035   0.1414   0.5175   0.2060   0.8692   0.1945   75.891   17.281  101.336   12.187 -25.44477 21.14663 
1 1 1    4   37    5 o  109.404   8.9102   0.9919   0.1553   0.9285   0.2138   1.0627   0.2259  104.032   13.081  111.505   12.840 -7.472679 18.32957 
1 1 1    4   38    0 o   34.070   18.578   0.1558   0.1444   0.1558   0.1444   0.1558   0.1444   34.070   18.578   34.070   18.578 0.000000 0.000000 
1 1 1    4   38    1 o   47.646   13.314   0.1962   0.1059   0.1968   0.1469   0.1955   0.1527   48.667   16.122   48.765   16.444 -0.9785080E-01 23.02830 
1 1 1    4   38    2 o   78.573   10.375   0.5180   0.1278   0.3528   0.1737   0.7127   0.1886   62.850   16.856   91.297   13.244 -28.44689 21.43658 
1 1 1    4   38    3 f   82.639   16.210   0.6062   0.2076   0.9480   0.3318   0.3865   0.2661  100.965   21.129   65.316   21.699 35.64867 30.28639 
1 1 1    5    1    0 o  939.285   4.8479   70.898   0.7317   70.898   0.7317   70.898   0.7317  939.285   4.8479  939.285   4.8479 0.000000 0.000000 
1 1 1    5    1    1 o  380.778   3.0711   11.651   0.1879   11.610   0.2654   11.692   0.2661  380.102   4.3449  381.440   4.3416 -1.338989 6.142345 
1 1 1    5    1    2 o   92.087   3.5377   0.6814   0.0524   0.6483   0.0717   0.7193   0.0767   89.678   4.9930   94.474   5.0674 -4.795998 7.114013 
1 1 1    5    1    3 o   72.831   5.0003   0.4283   0.0582   0.4908   0.0808   0.3610   0.0838   77.872   6.5160   66.540   7.9986 11.33170 10.31682 
1 1 1    5    1    4 o  561.799   4.1713   25.362   0.3766   25.206   0.5447   25.506   0.5213  560.032   6.0521  563.360   5.7577 -3.328613 8.353415 
1 1 1    5    1    5 o  938.747   3.7654   70.815   0.5680   71.508   0.8117   70.149   0.7952  943.282   5.3548  934.278   5.2963 9.004333 7.531573 
1 1 1    5    1    6 o  495.618   3.7130   19.740   0.2957   19.445   0.4275   20.011   0.4095  491.847   5.4091  498.965   5.1069 -7.117462 7.438949 
1 1 1    5    1    7 o  332.914   4.1326   8.9093   0.2211   8.9574   0.3066   8.8572   0.3191  333.742   5.7164  331.855   5.9841 1.886902 8.275680 
1 1 1    5    1    8 f  514.539   4.3168   21.285   0.3569   21.402   0.5213   21.182   0.4897  515.781   6.2897  513.154   5.9388 2.627014 8.650412 
1 1 1    5    1    9 o  286.643   4.2021   6.6053   0.1936   6.3163   0.2733   6.8961   0.2741  280.221   6.0698  292.812   5.8261 -12.59006 8.413469 
1 1 1    5    1   10 o  843.708   4.4075   57.230   0.5976   56.955   0.8476   57.503   0.8426  841.417   6.2685  845.466   6.2021 -4.049316 8.818175 
1 1 1    5    1   11 o  245.977   4.8801   4.8658   0.1929   4.9479   0.2753   4.7866   0.2704  247.933   6.9096  243.860   6.8996 4.073242 9.764582 
1 1 1    5    1   12 o  195.812   5.4014   3.0854   0.1700   3.2691   0.2453   2.9157   0.2358  201.409   7.5775  190.201   7.7134 11.20851 10.81275 
1 1 1    5    1   13 o  134.786   6.8136   1.4690   0.1471   1.3297   0.2073   1.6102   0.2087  127.703   10.188  140.768   9.2800 -13.06533 13.78080 
1 1 1    5    1   14 o   40.623   15.661   0.0949   0.1446  -0.0027   0.1755   0.3008   0.2549   37.517   16.134   61.296   21.228 -23.77896 26.66321 
1 1 1    5    1   15 o   92.587   10.354   0.7192   0.1514   0.8547   0.2466   0.6372   0.1918   98.294   16.176   85.392   14.497 12.90250 21.72184 
1 1 1    5    1   16 o  118.995   8.5916   1.1947   0.1632   1.0395   0.2343   1.3409   0.2274  106.920   13.971  123.778   11.567 -16.85841 18.13790 
1 1 1    5    1   17 o   37.699   14.739   0.1376   0.1295   0.1874   0.1942   0.0977   0.1737   41.922   17.440   36.661   15.907 5.260811 23.60470 
1 1 1    5    1   18 o   32.075   13.838   0.1315   0.1299   0.2680   0.1930   0.0184   0.1757   37.490   16.507   28.266   13.540 9.223646 21.34953 
1 1 1    5    1   19 o   32.765   14.269   0.2606   0.1408   0.0792   0.2040   0.4257   0.1946   25.325   12.613   34.775   15.833 -9.450678 20.24277 
1 1 1    5    1   20 o   21.208   10.592   0.1553   0.1480   0.1258   0.2191   0.1800   0.2008   20.086   10.303   20.724   10.568 -0.6378460 14.75947 
1 1 1    5    2    0 o  103.690   4.4483   0.8687   0.0738   0.8687   0.0738   0.8687   0.0738  103.690   4.4483  103.690   4.4483 0.000000 0.000000 
1 1 1    5    2    1 o  979.146   3.8191   77.038   0.6009   77.598   0.8532   76.487   0.8465  982.664   5.4031  975.604   5.3994 7.059753 7.638472 
1 1 1    5    2    2 o  594.206   3.2486   28.371   0.3102   28.434   0.4388   28.309   0.4386  594.843   4.5902  593.539   4.5985 1.303528 6.497396 
1 1 1    5    2    3 o  1371.50   4.7716  151.155   1.0517  151.527   1.4477  150.739   1.5303  1373.11   6.5608  1369.52   6.9532 3.594238 9.559935 
1 1 1    5    2    4 o  1025.29   4.3338   84.474   0.7140   85.764   1.0332   83.296   0.9879  1033.03   6.2240  1018.06   6.0386 14.96680 8.671968 
1 1 1    5    2    5 o  578.856   3.6025   26.926   0.3351   27.035   0.4664   26.809   0.4818  580.003   5.0041  577.568   5.1909 2.434570 7.210172 
1 1 1    5    2    6 o  353.287   3.5992   10.030   0.2043   9.6636   0.2871   10.407   0.2908  346.731   5.1534  359.820   5.0298 -13.08936 7.201157 
1 1 1    5    2    7 o  643.756   4.1990   33.315   0.4344   33.600   0.6065   33.015   0.6225  646.351   5.8390  640.682   6.0458 5.669006 8.405154 
1 1 1    5    2    8 o  351.407   4.1205   9.9272   0.2327   9.7787   0.3334   10.068   0.3249  348.670   5.9511  353.808   5.7137 -5.138733 8.249983 
1 1 1    5    2    9 o  311.149   4.1888   7.7830   0.2094   7.5062   0.2955   8.0623   0.2969  305.482   6.0200  316.605   5.8350 -11.12369 8.383827 
1 1 1    5    2   10 o  442.892   4.4710   15.770   0.3182   15.747   0.4664   15.791   0.4353  442.408   6.5599  443.062   6.1133 -0.6549377 8.966890 
1 1 1    5    2   11 o  207.788   5.4259   3.4730   0.1812   3.3779   0.2664   3.5547   0.2471  204.788   8.0948  210.125   7.3189 -5.337784 10.91296 
1 1 1    5    2   12 o  334.065   4.9216   8.9784   0.2642   8.8238   0.3712   9.1371   0.3761  330.963   6.9799  336.792   6.9495 -5.828583 9.849602 
1 1 1    5    2   13 o  103.720   8.2136   0.8746   0.1358   0.6325   0.1923   1.1151   0.1917   86.907   14.267  116.845   10.316 -29.93727 17.60596 
1 1 1    5    2   14 o   55.670   15.202   0.2664   0.1398   0.2181   0.1792   0.3416   0.2236   52.373   17.809   63.227   19.799 -10.85401 26.63025 
1 1 1    5    2   15 o  208.325   7.0390   3.5414   0.2356   3.3245   0.3584   3.7067   0.3128  199.208   11.242  211.992   9.1805 -12.78397 14.51429 
1 1 1    5    2   16 o  109.110   8.7490   1.0084   0.1521   0.9811   0.2184   1.0341   0.2120  104.210   13.350  107.753   12.471 -3.543381 18.26925 
1 1 1    5    2   17 o   29.855   13.190   0.0259   0.1243   0.0923   0.1810  -0.0335   0.1710   36.497   16.028   30.667   14.275 5.829973 21.46313 
1 1 1    5    2   18 o   35.177   15.039   0.1948   0.1509  -0.0475   0.2460   0.3410   0.1911   28.631   14.190   40.947   17.188 -12.31648 22.28845 
1 1 1    5    2   19 o   42.761   16.205   0.4461   0.1531   0.6967   0.2407   0.2759   0.1984   38.845   17.657   29.593   14.230 9.252817 22.67735 
1 1 1    5    2   20 o   19.613   10.213   0.3673   0.8566   0.3673   0.8566   0.0000   0.0000   19.613   10.213  ?   ?  0.000000 10.21323 
1 1 1    5    3    0 o  1092.21   5.5796   95.866   0.9793   95.866   0.9793   95.866   0.9793  1092.21   5.5796  1092.21   5.5796 0.000000 0.000000 
1 1 1    5    3    1 f  856.905   3.4240   59.003   0.4715   58.909   0.6660   59.097   0.6677  856.202   4.8402  857.563   4.8448 -1.360840 6.848272 
1 1 1    5    3    2 o  495.672   3.5200   19.742   0.2804   19.733   0.3951   19.752   0.3980  495.536   4.9611  495.780   4.9955 -0.2442322 7.040393 
1 1 1    5    3    3 o  1020.03   3.8501   83.607   0.6311   83.359   0.8894   83.859   0.8956  1018.48   5.4344  1021.53   5.4557 -3.052368 7.700482 
1 1 1    5    3    4 o  760.189   3.7085   46.437   0.4530   46.433   0.6455   46.441   0.6359  760.123   5.2847  760.190   5.2058 -0.6726074E-01 7.418095 
1 1 1    5    3    5 o  392.392   3.4751   12.373   0.2191   12.452   0.3105   12.295   0.3092  393.619   4.9094  391.130   4.9201 2.489105 6.950523 
1 1 1    5    3    6 o  817.064   4.1648   53.657   0.5468   53.189   0.7670   54.140   0.7799  813.380   5.8680  820.610   5.9139 -7.229492 8.331081 
1 1 1    5    3    7 o  638.226   4.4210   32.748   0.4534   32.691   0.6392   32.805   0.6433  637.496   6.2394  638.596   6.2688 -1.100159 8.844634 
1 1 1    5    3    8 o  411.539   4.1217   13.615   0.2726   13.471   0.3914   13.752   0.3799  409.233   5.9514  413.496   5.7165 -4.263031 8.252120 
1 1 1    5    3    9 o  672.190   4.2605   36.324   0.4602   36.263   0.6420   36.389   0.6601  671.458   5.9495  672.603   6.1071 -1.145386 8.526073 
1 1 1    5    3   10 o  202.925   5.1712   3.3114   0.1686   3.1179   0.2314   3.5306   0.2463  196.828   7.3149  209.450   7.3173 -12.62140 10.34654 
1 1 1    5    3   11 o  338.215   5.7219   9.2025   0.3110   8.9047   0.4926   9.3998   0.4010  332.370   9.2226  341.689   7.3031 -9.318542 11.76401 
1 1 1    5    3   12 o  167.138   5.9692   2.2489   0.1603   1.9237   0.2354   2.5302   0.2190  154.061   9.5552  177.174   7.6907 -23.11311 12.26575 
1 1 1    5    3   13 o  131.933   7.2542   1.4091   0.1532   1.4671   0.2171   1.3516   0.2163  134.158   10.144  128.660   10.553 5.498215 14.63774 
1 1 1    5    3   14 o   67.986   13.770   0.3956   0.1453   0.5303   0.1938   0.2226   0.2196   78.352   15.932   54.493   19.627 23.85931 25.27979 
1 1 1    5    3   15 o   62.508   14.965   0.3489   0.1483   0.2707   0.2366   0.3996   0.1904   56.593   20.376   66.060   17.612 -9.467548 26.93221 
1 1 1    5    3   16 o   98.123   9.8028   0.8290   0.1525   0.8094   0.2187   0.8475   0.2128   92.892   15.172   95.875   14.245 -2.982681 20.81145 
1 1 1    5    3   17 o   68.609   12.998   0.4765   0.1381   0.7484   0.2056   0.2534   0.1863   81.918   16.194   45.306   17.690 36.61174 23.98335 
1 1 1    5    3   18 o   37.197   15.614   0.2392   0.1577  -0.0026   0.2275   0.4629   0.2188   28.830   14.165   44.297   18.477 -15.46705 23.28242 
1 1 1    5    3   19 o   37.510   15.170   0.3412   0.1417   0.3659   0.2062   0.3190   0.1951   31.639   15.018   30.913   14.655 0.7257404 20.98303 
1 1 1    5    3   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    0 o  453.619   4.4747   16.539   0.3261   16.539   0.3261   16.539   0.3261  453.619   4.4747  453.619   4.4747 0.000000 0.000000 
1 1 1    5    4    1 o  1852.66   4.5980  275.816   1.3689  275.900   1.9358  275.731   1.9361  1852.85   6.5014  1852.29   6.5044 0.5681152 9.196496 
1 1 1    5    4    2 o  676.803   3.7498   36.807   0.4078   37.480   0.5681   36.092   0.5858  682.937   5.1763  670.169   5.4398 12.76849 7.509031 
1 1 1    5    4    3 o  208.138   4.5096   3.4812   0.1508   3.3872   0.2209   3.5633   0.2065  205.296   6.6959  210.568   6.1013 -5.271683 9.058773 
1 1 1    5    4    4 o  672.330   3.8566   36.324   0.4167   36.238   0.6253   36.392   0.5588  671.499   5.7952  672.935   5.1673 -1.435852 7.764353 
1 1 1    5    4    5 o  448.211   3.8267   16.144   0.2756   16.841   0.4126   15.582   0.3704  457.746   5.6086  440.316   5.2350 17.42999 7.672107 
1 1 1    5    4    6 o  360.486   3.9828   10.445   0.2307   10.247   0.3223   10.652   0.3304  357.010   5.6178  363.989   5.6491 -6.979614 7.966912 
1 1 1    5    4    7 f  646.109   4.4574   33.562   0.4628   33.691   0.6510   33.431   0.6581  647.158   6.2595  644.646   6.3526 2.511475 8.918366 
1 1 1    5    4    8 o  188.015   4.4079   2.8419   0.1332   2.8795   0.1937   2.8082   0.1834  189.196   6.3720  186.848   6.1073 2.347763 8.826183 
1 1 1    5    4    9 o  279.490   4.3221   6.2798   0.1941   6.2531   0.2820   6.3037   0.2676  278.814   6.2945  279.958   5.9482 -1.143616 8.660393 
1 1 1    5    4   10 o  567.736   4.9490   25.918   0.4515   24.785   0.6073   27.318   0.6752  555.009   6.8089  582.625   7.2115 -27.61603 9.918004 
1 1 1    5    4   11 o  313.736   5.1901   7.9170   0.2617   7.9814   0.3855   7.8619   0.3564  314.821   7.6192  312.503   7.0960 2.318024 10.41180 
1 1 1    5    4   12 o   67.152   10.208   0.3726   0.1067   0.4521   0.1563   0.3031   0.1460   73.471   13.742   59.898   15.156 13.57370 20.45857 
1 1 1    5    4   13 o   83.979   9.7620   0.5790   0.1293   0.5437   0.1833   0.6139   0.1823   80.282   14.755   85.675   13.705 -5.392838 20.13782 
1 1 1    5    4   14 o   94.143   11.319   0.7374   0.1678   0.6337   0.2135   0.9050   0.2715   85.700   16.093  102.432   17.094 -16.73215 23.47747 
1 1 1    5    4   15 o   68.863   14.085   0.4190   0.1506   0.4152   0.2176   0.4225   0.2086   66.726   19.239   67.448   18.632 -0.7220078 26.78219 
1 1 1    5    4   16 o   69.502   12.107   0.4358   0.1303   0.4844   0.1933   0.3953   0.1765   69.588   17.343   62.923   17.033 6.665405 24.30899 
1 1 1    5    4   17 o   78.797   12.134   0.6142   0.1487   0.6332   0.2194   0.5981   0.2022   70.082   19.006   69.805   17.934 0.2776337 26.13101 
1 1 1    5    4   18 o   34.126   15.027   0.1900   0.1600   0.2941   0.2435   0.1110   0.2123   35.741   16.767   30.961   14.844 4.780331 22.39349 
1 1 1    5    4   19 o   29.948   13.546   0.2100   0.1396   0.1149   0.2031   0.2951   0.1921   25.735   12.778   30.147   14.363 -4.412298 19.22460 
1 1 1    5    4   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    0 o  981.071   6.0716   77.352   0.9571   77.352   0.9571   77.352   0.9571  981.071   6.0716  981.071   6.0716 0.000000 0.000000 
1 1 1    5    5    1 o  591.951   3.7260   28.157   0.3544   28.022   0.5005   28.292   0.5020  590.513   5.2741  593.354   5.2651 -2.841187 7.452335 
1 1 1    5    5    2 o  1161.32   3.8212  108.372   0.7131  108.797   1.0123  107.954   1.0048  1163.55   5.4139  1159.04   5.3945 4.516113 7.642714 
1 1 1    5    5    3 o  709.062   3.6700   40.400   0.4182   39.976   0.5858   40.841   0.5971  705.306   5.1688  712.888   5.2123 -7.582336 7.340603 
1 1 1    5    5    4 o  331.918   3.6858   8.8529   0.1966   8.6728   0.2712   9.0525   0.2854  328.509   5.1367  335.622   5.2923 -7.112793 7.375277 
1 1 1    5    5    5 o  639.622   3.7861   32.878   0.3892   32.762   0.5254   33.019   0.5792  638.447   5.1212  640.923   5.6236 -2.476013 7.606006 
1 1 1    5    5    6 o  353.996   4.1456   10.073   0.2358   9.9916   0.3070   10.189   0.3684  352.519   5.4188  355.945   6.4402 -3.425262 8.416645 
1 1 1    5    5    7 o   56.083   7.8714   0.2581   0.0690   0.1885   0.0867   0.3782   0.1139   47.405   11.500   67.650   10.841 -20.24511 15.80438 
1 1 1    5    5    8 o  255.354   4.4640   5.2421   0.1832   5.3059   0.2527   5.1715   0.2659  256.840   6.1228  253.548   6.5262 3.291626 8.948702 
1 1 1    5    5    9 o  431.504   4.1416   14.968   0.2872   14.426   0.4025   15.529   0.4099  423.524   5.9141  439.423   5.8044 -15.89896 8.286589 
1 1 1    5    5   10 o  248.208   4.9823   4.9538   0.1987   4.9064   0.2741   5.0063   0.2886  246.932   6.9068  249.419   7.1997 -2.486679 9.976966 
1 1 1    5    5   11 o  302.589   5.5404   7.3656   0.2694   7.1137   0.4023   7.5705   0.3627  297.134   8.4254  306.627   7.3617 -9.492462 11.18851 
1 1 1    5    5   12 o  106.983   7.2423   0.9266   0.1238   0.9564   0.1812   0.9005   0.1695  108.253   10.548  105.072   10.166 3.180878 14.64964 
1 1 1    5    5   13 f   44.667   14.642   0.1575   0.1213   0.0305   0.1721   0.2830   0.1710   39.280   16.385   58.049   17.147 -18.76899 23.71634 
1 1 1    5    5   14 o   86.848   10.906   0.6281   0.1489   0.3885   0.1991   0.9316   0.2241   66.464   18.137  105.155   13.581 -38.69119 22.65793 
1 1 1    5    5   15 o  114.101   8.4609   1.0781   0.1540   0.8020   0.2185   1.3508   0.2172   95.444   14.720  126.671   10.771 -31.22747 18.23951 
1 1 1    5    5   16 o   45.630   14.874   0.1961   0.1252   0.0682   0.1807   0.3144   0.1737   38.695   16.498   55.700   17.452 -17.00459 24.01542 
1 1 1    5    5   17 o   67.984   14.057   0.4936   0.1485   0.6487   0.2136   0.3485   0.2066   71.355   18.481   49.651   18.823 21.70319 26.37893 
1 1 1    5    5   18 o   33.515   14.682   0.1789   0.1510   0.1983   0.2362   0.1655   0.1964   32.890   15.740   32.272   15.113 0.6181755 21.82076 
1 1 1    5    5   19 o   23.405   11.389   0.0364   0.1369   0.0835   0.2029  -0.0030   0.1855   25.046   12.490   23.415   11.718 1.630638 17.12638 
1 1 1    5    6    0 o  439.315   6.1389   15.518   0.4332   15.518   0.4332   15.518   0.4332  439.315   6.1389  439.315   6.1389 0.000000 0.000000 
1 1 1    5    6    1 o  1412.24   4.4870  160.266   1.0183  160.037   1.5278  160.449   1.3659  1411.14   6.7373  1412.99   6.0155 -1.848999 9.032065 
1 1 1    5    6    2 o  528.648   3.7009   22.457   0.3144   22.063   0.4712   22.773   0.4221  523.972   5.5956  532.338   4.9347 -8.366150 7.460681 
1 1 1    5    6    3 o  319.011   3.5559   8.1776   0.1823   8.2423   0.2563   8.1115   0.2593  320.258   4.9810  317.705   5.0784 2.552734 7.113461 
1 1 1    5    6    4 o  340.581   3.6236   9.3212   0.1983   9.3408   0.2832   9.3024   0.2778  340.919   5.1697  340.219   5.0812 0.7006226 7.248739 
1 1 1    5    6    5 o  664.962   3.6676   35.536   0.3919   35.556   0.5539   35.515   0.5546  665.087   5.1825  664.703   5.1920 0.3837891 7.335915 
1 1 1    5    6    6 o  124.935   4.3462   1.2548   0.0873   1.1377   0.1209   1.3820   0.1261  118.765   6.3577  131.089   5.9844 -12.32421 8.731170 
1 1 1    5    6    7 o  627.181   4.0551   31.620   0.4087   31.447   0.5784   31.794   0.5776  625.310   5.7557  628.756   5.7167 -3.445801 8.112231 
1 1 1    5    6    8 o  491.296   4.1627   19.403   0.3287   19.571   0.4724   19.245   0.4575  493.299   5.9590  489.190   5.8202 4.109711 8.329725 
1 1 1    5    6    9 o  145.773   4.9115   1.7085   0.1151   1.8829   0.1659   1.5469   0.1597  152.988   6.7478  138.469   7.2020 14.51971 9.869223 
1 1 1    5    6   10 o  102.467   6.5224   0.8481   0.1068   0.8300   0.1502   0.8667   0.1520  101.071   9.3548  103.314   9.2526 -2.242340 13.15760 
1 1 1    5    6   11 o  432.773   4.9950   15.064   0.3474   14.759   0.4858   15.382   0.4969  428.163   7.0607  437.106   7.0744 -8.943451 9.995048 
1 1 1    5    6   12 o  170.791   5.9535   2.3487   0.1634   2.1992   0.2313   2.4975   0.2308  164.834   8.7649  175.958   8.1633 -11.12341 11.97759 
1 1 1    5    6   13 o  153.904   6.9895   1.9124   0.1729   1.6248   0.2445   2.2000   0.2444  140.971   10.877  164.511   9.2845 -23.54083 14.30039 
1 1 1    5    6   14 o  170.617   7.1659   2.3620   0.1965   2.5948   0.2790   2.1331   0.2767  177.818   9.8025  160.817   10.769 17.00078 14.56233 
1 1 1    5    6   15 o  114.148   8.5668   1.0813   0.1560   1.0796   0.2203   1.0830   0.2209  112.139   12.434  112.306   12.452 -0.1668930 17.59675 
1 1 1    5    6   16 o   63.880   13.325   0.3822   0.1324   0.3099   0.1908   0.4492   0.1837   54.585   18.380   66.451   17.105 -11.86652 25.10759 
1 1 1    5    6   17 o   39.529   15.889   0.1791   0.1544   0.2683   0.2046   0.0610   0.2354   44.243   18.103   35.839   16.704 8.403900 24.63229 
1 1 1    5    6   18 o   23.883   11.695  -0.0756   0.1511  -0.2776   0.2167   0.1154   0.2107   23.517   11.884   30.519   14.674 -7.001406 18.88231 
1 1 1    5    6   19 o   22.681   11.169   0.0084   0.1441   0.1337   0.2096  -0.1038   0.1984   25.695   12.795   22.056   11.171 3.638168 16.98538 
1 1 1    5    7    0 o  231.511   5.1497   4.3132   0.1914   4.3132   0.1914   4.3132   0.1914  231.511   5.1497  231.511   5.1497 0.000000 0.000000 
1 1 1    5    7    1 o  1123.20   3.7857  101.375   0.6833  102.201   0.9721  100.568   0.9607  1127.73   5.3641  1118.68   5.3440 9.048584 7.571838 
1 1 1    5    7    2 o  558.834   3.4061   25.094   0.3059   25.199   0.4330   24.990   0.4322  559.983   4.8116  557.649   4.8226 2.333984 6.812384 
1 1 1    5    7    3 o  311.055   3.6033   7.7749   0.1801   7.7920   0.2522   7.7572   0.2573  311.382   5.0397  310.685   5.1544 0.6968994 7.208759 
1 1 1    5    7    4 o  204.844   3.7652   3.3721   0.1239   3.2977   0.1765   3.4444   0.1741  202.556   5.4236  207.013   5.2321 -4.456787 7.535898 
1 1 1    5    7    5 o  202.714   3.8836   3.3027   0.1265   3.3326   0.1784   3.2725   0.1794  203.601   5.4536  201.755   5.5334 1.846359 7.769183 
1 1 1    5    7    6 o  679.202   3.8096   37.081   0.4158   37.533   0.5899   36.634   0.5862  683.200   5.3731  674.967   5.4044 8.233337 7.620889 
1 1 1    5    7    7 o  431.100   3.8653   14.939   0.2678   15.010   0.3772   14.865   0.3803  432.053   5.4322  429.957   5.5035 2.096008 7.732851 
1 1 1    5    7    8 o  233.131   4.5253   4.3693   0.1695   4.5083   0.2455   4.2425   0.2344  236.748   6.4531  229.667   6.3509 7.081131 9.054078 
1 1 1    5    7    9 f  530.725   4.1762   22.642   0.3562   23.158   0.5086   22.146   0.4990  536.611   5.8975  524.757   5.9172 11.85413 8.354320 
1 1 1    5    7   10 o  259.578   4.7682   5.4178   0.1989   5.2193   0.2734   5.6410   0.2899  254.693   6.6794  264.776   6.8138 -10.08293 9.541631 
1 1 1    5    7   11 o  145.853   6.4247   1.7122   0.1506   1.4827   0.2152   1.9323   0.2108  135.202   9.9759  154.611   8.5162 -19.40887 13.11655 
1 1 1    5    7   12 o  203.404   5.9614   3.3316   0.1949   3.1553   0.2919   3.4734   0.2617  197.650   9.1892  207.520   7.8486 -9.869812 12.08477 
1 1 1    5    7   13 o  128.674   7.9142   1.3441   0.1629   1.3466   0.2452   1.3422   0.2178  127.931   12.072  128.045   10.683 -0.1137924 16.11995 
1 1 1    5    7   14 o  112.790   9.9380   1.0505   0.1783   1.0438   0.2671   1.0559   0.2394  110.373   15.485  111.797   13.609 -1.424126 20.61486 
1 1 1    5    7   15 o   76.219   12.427   0.5058   0.1470   0.4526   0.2181   0.5500   0.1989   68.953   19.051   77.479   16.482 -8.525757 25.19087 
1 1 1    5    7   16 o   29.032   12.876  -0.0072   0.1196  -0.0182   0.1767   0.0020   0.1624   33.804   15.270   33.541   14.934 0.2633553 21.35865 
1 1 1    5    7   17 o   39.449   15.818   0.1846   0.1527   0.2839   0.2213   0.0945   0.2109   43.955   18.475   35.772   16.363 8.182709 24.67909 
1 1 1    5    7   18 o   25.630   12.330  -0.0043   0.1493   0.3249   0.2385  -0.2165   0.1915   35.592   16.664   23.076   11.598 12.51651 20.30224 
1 1 1    5    7   19 o   26.205   12.518   0.1405   0.1480  -0.0732   0.2201   0.3166   0.1998   22.658   11.506   29.479   14.203 -6.821177 18.27895 
1 1 1    5    8    0 o  868.037   6.5239   60.561   0.9099   60.561   0.9099   60.561   0.9099  868.037   6.5239  868.037   6.5239 0.000000 0.000000 
1 1 1    5    8    1 o  557.285   3.4526   24.956   0.3092   25.103   0.4254   24.791   0.4502  558.905   4.7366  555.422   5.0435 3.483459 6.918984 
1 1 1    5    8    2 o  1170.94   3.9223  110.179   0.7381  109.776   1.0392  110.588   1.0484  1168.74   5.5329  1173.05   5.5618 -4.313354 7.845187 
1 1 1    5    8    3 o  212.953   3.7933   3.6443   0.1298   3.6551   0.1852   3.6338   0.1820  213.257   5.4053  212.633   5.3254 0.6241150 7.587914 
1 1 1    5    8    4 o  398.178   3.7364   12.742   0.2391   13.021   0.3427   12.476   0.3337  402.485   5.2984  393.972   5.2709 8.512848 7.473653 
1 1 1    5    8    5 o  433.966   4.4473   15.139   0.3101   15.262   0.4356   15.011   0.4417  435.645   6.2226  432.039   6.3613 3.605255 8.898705 
1 1 1    5    8    6 o  628.786   4.1712   31.782   0.4215   31.523   0.5951   32.043   0.5971  626.074   5.9146  631.219   5.8862 -5.144287 8.344493 
1 1 1    5    8    7 o  451.454   3.8940   16.382   0.2825   16.268   0.3967   16.500   0.4024  449.795   5.4879  452.983   5.5283 -3.188141 7.789697 
1 1 1    5    8    8 o  425.330   4.2198   14.542   0.2884   14.955   0.4172   14.164   0.3992  431.226   6.0197  419.678   5.9196 11.54767 8.442683 
1 1 1    5    8    9 o  104.736   6.0352   0.8852   0.1011   0.8502   0.1397   0.9236   0.1466  102.415   8.5686  106.765   8.6188 -4.350098 12.15331 
1 1 1    5    8   10 o  693.872   4.4206   38.709   0.4929   38.704   0.6978   38.713   0.6964  693.621   6.2600  693.697   6.2473 -0.7611084E-01 8.844015 
1 1 1    5    8   11 o  148.414   6.1581   1.7727   0.1469   1.6908   0.2040   1.8609   0.2116  144.555   8.8234  151.687   8.7189 -7.131470 12.40448 
1 1 1    5    8   12 o   42.513   13.882   0.1417   0.1091   0.0583   0.1569   0.2196   0.1517   39.626   15.985   52.045   16.309 -12.41892 22.83684 
1 1 1    5    8   13 o   93.871   10.337   0.7250   0.1533   0.6487   0.2168   0.8014   0.2169   87.308   16.043   97.796   14.221 -10.48883 21.43800 
1 1 1    5    8   14 o  105.578   10.336   0.9250   0.1731   0.7379   0.2515   1.0932   0.2386   91.381   17.770  113.749   13.304 -22.36765 22.19805 
1 1 1    5    8   15 o   49.413   14.814   0.2193   0.1269   0.0312   0.1806   0.4029   0.1784   38.338   16.424   65.729   16.823 -27.39116 23.51065 
1 1 1    5    8   16 o   42.168   14.686   0.1683   0.1221   0.1871   0.1785   0.1517   0.1674   44.691   17.353   42.022   16.658 2.669056 24.05395 
1 1 1    5    8   17 o   34.406   14.606   0.1147   0.1406   0.0777   0.2072   0.1462   0.1913   34.563   15.957   36.945   16.341 -2.381641 22.84011 
1 1 1    5    8   18 o   22.992   11.265  -0.0781   0.1407  -0.0588   0.2271  -0.0901   0.1793   26.757   13.323   24.625   12.188 2.131426 18.05729 
1 1 1    5    8   19 o   24.022   11.700   0.0779   0.1454   0.1217   0.2243   0.0462   0.1910   24.819   12.485   23.622   11.831 1.197096 17.20011 
1 1 1    5    9    0 o  582.727   6.3071   27.298   0.5905   27.298   0.5905   27.298   0.5905  582.727   6.3071  582.727   6.3071 0.000000 0.000000 
1 1 1    5    9    1 o  441.699   3.7691   15.678   0.2675   15.525   0.3544   15.880   0.4078  439.528   5.0182  444.504   5.7096 -4.976013 7.601460 
1 1 1    5    9    2 o  314.858   3.4240   7.9663   0.1732   7.9869   0.2444   7.9456   0.2456  315.247   4.8243  314.430   4.8610 0.8167419 6.848567 
1 1 1    5    9    3 o  495.092   3.8379   19.699   0.3053   19.958   0.4425   19.463   0.4219  498.286   5.5260  492.083   5.3352 6.203613 7.681247 
1 1 1    5    9    4 o  244.071   3.8218   4.7877   0.1499   4.8739   0.2142   4.7051   0.2098  246.223   5.4143  241.924   5.3969 4.299530 7.644683 
1 1 1    5    9    5 o  490.751   3.7987   19.358   0.2996   19.673   0.4152   19.016   0.4327  494.649   5.2235  486.304   5.5365 8.345459 7.611648 
1 1 1    5    9    6 o  129.309   4.7458   1.3442   0.0986   1.3839   0.1392   1.3043   0.1397  131.001   6.6353  127.152   6.8626 3.848419 9.545782 
1 1 1    5    9    7 o  122.708   4.6900   1.2105   0.0925   1.0517   0.1276   1.3859   0.1342  114.129   6.9930  131.273   6.3611 -17.14350 9.453349 
1 1 1    5    9    8 f  639.040   4.1910   32.826   0.4304   32.440   0.6137   33.199   0.6037  635.136   6.0132  642.541   5.8468 -7.404480 8.387087 
1 1 1    5    9    9 o  685.121   4.8036   37.738   0.5289   37.423   0.7546   38.041   0.7414  682.051   6.8847  687.674   6.7093 -5.622498 9.613196 
1 1 1    5    9   10 o  248.494   5.2117   4.9658   0.2081   4.8991   0.3001   5.0277   0.2889  246.699   7.5687  249.938   7.1931 -3.238113 10.44156 
1 1 1    5    9   11 o  438.169   4.9131   15.443   0.3459   14.873   0.4775   16.073   0.5019  429.774   6.9144  446.766   6.9902 -16.99127 9.832183 
1 1 1    5    9   12 o  149.197   6.5744   1.7940   0.1576   1.8011   0.2282   1.7874   0.2180  148.939   9.5868  148.434   9.1825 0.5049133 13.27499 
1 1 1    5    9   13 o  108.745   9.7059   0.9687   0.1678   0.9217   0.2398   1.0139   0.2350  104.776   14.639  110.306   13.543 -5.529861 19.94254 
1 1 1    5    9   14 o  148.074   9.3301   1.8053   0.2209   1.4951   0.3749   1.9703   0.2734  130.223   18.427  153.949   11.125 -23.72627 21.52513 
1 1 1    5    9   15 o   99.328   9.7486   0.8345   0.1536   0.8763   0.2271   0.7993   0.2085   98.799   14.758   94.694   14.135 4.105286 20.43534 
1 1 1    5    9   16 o   36.151   14.564   0.0965   0.1301   0.1366   0.2016   0.0679   0.1702   41.877   17.620   36.776   15.852 5.100986 23.70159 
1 1 1    5    9   17 o   50.249   16.082   0.3302   0.1468   0.0461   0.2068   0.6193   0.2086   32.986   15.466   65.473   18.821 -32.48697 24.36039 
1 1 1    5    9   18 o   32.979   14.495   0.1872   0.1483  -0.0952   0.2075   0.4819   0.2119   25.410   12.666   42.902   18.059 -17.49142 22.05812 
1 1 1    5    9   19 o   24.051   11.653   0.0920   0.1393  -0.0350   0.2020   0.2070   0.1923   22.230   11.261   26.153   12.884 -3.923033 17.11153 
1 1 1    5   10    0 o  398.759   6.3477   12.789   0.4065   12.789   0.4065   12.789   0.4065  398.759   6.3477  398.759   6.3477 0.000000 0.000000 
1 1 1    5   10    1 o  392.002   3.5762   12.349   0.2253   12.320   0.3186   12.377   0.3186  391.517   5.0637  392.435   5.0520 -0.9171143 7.152862 
1 1 1    5   10    2 o  729.731   3.6049   42.793   0.4227   42.589   0.5952   43.002   0.6005  727.924   5.0880  731.447   5.1092 -3.523010 7.210497 
1 1 1    5   10    3 o  743.838   3.8785   44.468   0.4636   44.342   0.6478   44.600   0.6638  742.697   5.4279  744.845   5.5454 -2.148499 7.759729 
1 1 1    5   10    4 o  154.267   4.4831   1.9130   0.1111   2.0716   0.1594   1.7630   0.1550  160.503   6.1803  148.060   6.5159 12.44305 8.980699 
1 1 1    5   10    5 o  455.820   3.9896   16.701   0.2922   17.021   0.4054   16.354   0.4217  460.095   5.4829  450.970   5.8184 9.124512 7.994755 
1 1 1    5   10    6 f  247.442   3.9722   4.9213   0.1580   4.8715   0.2218   4.9727   0.2250  246.142   5.6065  248.685   5.6308 -2.543564 7.945989 
1 1 1    5   10    7 o  416.898   4.0620   13.970   0.2721   13.891   0.3918   14.044   0.3783  415.636   5.8657  417.926   5.6326 -2.290680 8.132185 
1 1 1    5   10    8 o  402.048   4.3137   12.993   0.2787   13.132   0.4118   12.876   0.3786  404.091   6.3417  400.157   5.8871 3.933289 8.653028 
1 1 1    5   10    9 o  264.261   5.2860   5.6152   0.2245   5.6127   0.3274   5.6174   0.3083  264.095   7.7156  264.227   7.2616 -0.1323547 10.59539 
1 1 1    5   10   10 o  134.284   6.4003   1.4509   0.1381   1.2828   0.2024   1.5973   0.1889  125.739   10.102  140.578   8.4023 -14.83906 13.13940 
1 1 1    5   10   11 o   75.901   10.033   0.4731   0.1194   0.3736   0.1667   0.5777   0.1710   66.480   15.834   83.455   13.186 -16.97523 20.60606 
1 1 1    5   10   12 o   33.469   13.893   0.0231   0.1229  -0.0829   0.1727   0.1318   0.1748   33.705   15.173   46.184   17.359 -12.47911 23.05507 
1 1 1    5   10   13 o  166.791   7.5385   2.2528   0.2021   2.5583   0.2852   1.9449   0.2863  176.922   10.071  153.717   11.679 23.20512 15.42199 
1 1 1    5   10   14 o  150.469   8.1633   1.8561   0.1967   1.8703   0.2943   1.8447   0.2643  149.141   12.392  148.743   11.139 0.3977966 16.66244 
1 1 1    5   10   15 o   67.785   13.856   0.4164   0.1458   0.2787   0.2198   0.5246   0.1949   54.797   19.649   74.568   16.683 -19.77106 25.77597 
1 1 1    5   10   16 o   33.709   14.175   0.0654   0.1304  -0.1184   0.2034   0.1936   0.1699   31.426   14.917   43.908   16.962 -12.48140 22.58820 
1 1 1    5   10   17 o   77.980   12.530   0.6509   0.1517   0.6736   0.2175   0.6293   0.2117   66.739   19.232   64.407   19.089 2.332199 27.09704 
1 1 1    5   10   18 f   22.623   11.242  -0.1299   0.1584   0.0193   0.2129  -0.3152   0.2372   27.569   13.576   23.425   11.901 4.143736 18.05426 
1 1 1    5   10   19 o   29.286   13.459   0.2604   0.1450   0.1945   0.2107   0.3197   0.1999   25.005   12.510   27.675   13.531 -2.670424 18.42773 
1 1 1    5   11    0 o  495.399   6.6341   19.737   0.5279   19.737   0.5279   19.737   0.5279  495.399   6.6341  495.399   6.6341 0.000000 0.000000 
1 1 1    5   11    1 o  228.969   3.6997   4.2133   0.1361   4.2130   0.1934   4.2136   0.1916  228.938   5.2578  228.955   5.2081 -0.1782227E-01 7.400567 
1 1 1    5   11    2 o   54.398   5.2855   0.2401   0.0456   0.1574   0.0655   0.3180   0.0636   43.370   9.6505   62.560   6.4123 -19.18986 11.58666 
1 1 1    5   11    3 o  335.417   4.1426   9.0428   0.2233   9.1832   0.3110   8.8932   0.3208  337.958   5.7256  332.569   6.0033 5.389648 8.295915 
1 1 1    5   11    4 o  483.637   3.9432   18.801   0.3065   18.754   0.4215   18.853   0.4464  482.964   5.4308  484.213   5.7367 -1.249420 7.899537 
1 1 1    5   11    5 o  162.470   4.4910   2.1219   0.1173   2.0815   0.1647   2.1634   0.1670  160.883   6.3692  164.015   6.3362 -3.131775 8.984135 
1 1 1    5   11    6 o  166.638   4.2782   2.2320   0.1146   2.1023   0.1586   2.3737   0.1657  161.691   6.1023  171.815   6.0017 -10.12381 8.559144 
1 1 1    5   11    7 o  625.800   4.0328   31.477   0.4056   32.255   0.5768   30.717   0.5704  633.375   5.6669  618.091   5.7423 15.28406 8.067665 
1 1 1    5   11    8 o  589.645   4.1618   27.947   0.3944   28.484   0.5588   27.413   0.5567  595.180   5.8420  583.872   5.9328 11.30786 8.326262 
1 1 1    5   11    9 o  495.073   4.8055   19.705   0.3823   19.596   0.5223   19.832   0.5611  493.562   6.5849  496.485   7.0333 -2.923126 9.634734 
1 1 1    5   11   10 o  553.884   4.6936   24.669   0.4178   24.770   0.5923   24.569   0.5894  554.804   6.6428  552.545   6.6379 2.258362 9.390891 
1 1 1    5   11   11 o  329.448   5.4405   8.7339   0.2880   8.9111   0.4089   8.5593   0.4058  332.529   7.6515  325.888   7.7490 6.641876 10.89000 
1 1 1    5   11   12 o  134.698   7.7061   1.4697   0.1661   1.5095   0.2285   1.4251   0.2419  136.044   10.536  131.969   11.520 4.075043 15.61138 
1 1 1    5   11   13 f  154.095   7.6364   1.9250   0.1891   1.6591   0.2493   2.2856   0.2903  141.979   11.011  166.811   10.888 -24.83217 15.48472 
1 1 1    5   11   14 o  153.387   8.0077   1.9301   0.1967   1.4497   0.2908   2.3352   0.2671  130.015   14.147  167.848   9.9453 -37.83366 17.29264 
1 1 1    5   11   15 o   52.148   15.230   0.2543   0.1356   0.1475   0.2098   0.3309   0.1777   45.796   18.481   58.378   17.533 -12.58163 25.47453 
1 1 1    5   11   16 o   48.651   15.534   0.2535   0.1371  -0.0794   0.1966   0.5683   0.1912   31.742   14.946   72.228   16.789 -40.48533 22.47799 
1 1 1    5   11   17 o   63.827   15.711   0.5163   0.1601   0.4016   0.2317   0.6210   0.2214   45.771   19.046   60.704   19.777 -14.93310 27.45656 
1 1 1    5   11   18 o   29.669   13.744   0.1238   0.1556  -0.0841   0.2136   0.3590   0.2271   25.577   12.765   35.989   16.649 -10.41265 20.97905 
1 1 1    5   11   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12    0 f  545.836   6.7430   23.961   0.5913   23.961   0.5913   23.961   0.5913  545.836   6.7430  545.836   6.7430 0.000000 0.000000 
1 1 1    5   12    1 o  737.028   4.0261   43.660   0.4769   43.012   0.6488   44.421   0.7032  731.444   5.5197  743.298   5.8875 -11.85394 8.070267 
1 1 1    5   12    2 o  824.534   3.9961   54.643   0.5295   54.600   0.7293   54.692   0.7700  824.088   5.5070  824.753   5.8096 -0.6658325 8.004926 
1 1 1    5   12    3 o  184.387   4.1995   2.7328   0.1244   2.8315   0.1743   2.6302   0.1777  187.657   5.7810  180.857   6.1133 6.800415 8.413766 
1 1 1    5   12    4 o  294.294   4.0723   6.9613   0.1926   7.1042   0.2727   6.8192   0.2720  297.249   5.7089  291.223   5.8126 6.026306 8.147207 
1 1 1    5   12    5 o  292.722   4.1306   6.8872   0.1943   6.9009   0.2672   6.8718   0.2831  292.969   5.6756  292.339   6.0253 0.6305542 8.277436 
1 1 1    5   12    6 o  837.473   4.3504   56.375   0.5855   56.425   0.7722   56.307   0.8980  837.730   5.7358  836.761   6.6783 0.9689331 8.803357 
1 1 1    5   12    7 o  306.876   4.5135   7.5698   0.2226   7.6047   0.2857   7.5159   0.3551  307.542   5.7802  305.685   7.2284 1.856689 9.255342 
1 1 1    5   12    8 o  252.397   4.8115   5.1212   0.1952   5.1159   0.2595   5.1281   0.2960  252.217   6.4033  252.483   7.2962 -0.2658081 9.707524 
1 1 1    5   12    9 o  338.674   5.0864   9.2226   0.2768   8.8749   0.3667   9.6835   0.4221  332.131   6.8700  346.884   7.5730 -14.75211 10.22484 
1 1 1    5   12   10 o  178.578   5.6077   2.5653   0.1609   2.6196   0.2256   2.5092   0.2296  180.358   7.7851  176.503   8.0943 3.855164 11.23052 
1 1 1    5   12   11 o   87.600   9.7794   0.6274   0.1353   0.6823   0.1905   0.5714   0.1923   90.746   13.470   82.576   15.044 8.170258 20.19326 
1 1 1    5   12   12 o  131.656   7.5975   1.4047   0.1601   1.2154   0.2368   1.5640   0.2172  121.551   12.291  138.564   9.8177 -17.01311 15.73075 
1 1 1    5   12   13 o  126.740   8.8954   1.3142   0.1800   1.5211   0.2652   1.1375   0.2451  135.334   12.332  116.543   13.329 18.79129 18.15823 
1 1 1    5   12   14 o   96.218   10.672   0.7789   0.1622   0.7691   0.2509   0.7859   0.2127   92.295   17.556   94.992   14.382 -2.697151 22.69511 
1 1 1    5   12   15 o  114.130   8.8079   1.1027   0.1603   1.2119   0.2394   1.0140   0.2158  116.312   13.032  106.437   12.879 9.874863 18.32242 
1 1 1    5   12   16 o   39.955   15.247   0.1603   0.1361   0.0905   0.1917   0.2314   0.1933   37.469   16.474   45.055   17.888 -7.586395 24.31815 
1 1 1    5   12   17 o   56.991   17.384   0.4785   0.1737   0.2698   0.2362   0.7246   0.2564   39.088   17.656   60.149   21.258 -21.06054 27.63338 
1 1 1    5   12   18 o   30.785   13.992   0.1561   0.1511  -0.0769   0.2097   0.4078   0.2179   25.371   12.660   37.828   17.035 -12.45745 21.22422 
1 1 1    5   13    0 f  278.863   5.6835   6.2585   0.2545   6.2585   0.2545   6.2585   0.2545  278.863   5.6835  278.863   5.6835 0.000000 0.000000 
1 1 1    5   13    1 o  547.977   3.6811   24.134   0.3242   24.571   0.4811   23.770   0.4387  552.834   5.4150  543.770   5.0205 9.064392 7.384274 
1 1 1    5   13    2 o  347.744   3.8036   9.7191   0.2126   9.6194   0.3066   9.8112   0.2949  345.902   5.5165  349.343   5.2528 -3.440826 7.617331 
1 1 1    5   13    3 o  369.952   4.2586   11.001   0.2532   10.880   0.3675   11.110   0.3492  367.839   6.2177  371.728   5.8465 -3.888428 8.534754 
1 1 1    5   13    4 o  452.925   3.9340   16.488   0.2863   16.649   0.4051   16.326   0.4048  455.073   5.5390  450.638   5.5899 4.434906 7.869431 
1 1 1    5   13    5 o  746.779   3.9776   44.822   0.4773   45.328   0.6760   44.319   0.6741  750.873   5.6022  742.466   5.6500 8.407227 7.956627 
1 1 1    5   13    6 o  342.539   4.0161   9.4304   0.2211   9.4476   0.3099   9.4125   0.3155  342.802   5.6251  342.162   5.7376 0.6401978 8.035018 
1 1 1    5   13    7 o  279.865   4.2001   6.2955   0.1889   6.3788   0.2663   6.2111   0.2680  281.664   5.8832  277.934   6.0002 3.730682 8.403206 
1 1 1    5   13    8 o  415.566   4.6551   13.883   0.3109   14.090   0.4358   13.668   0.4436  418.563   6.4791  412.229   6.6960 6.334045 9.317436 
1 1 1    5   13    9 o  182.287   5.2917   2.6720   0.1550   2.7624   0.2222   2.5865   0.2163  185.268   7.4647  179.271   7.5086 5.996780 10.58776 
1 1 1    5   13   10 o  132.060   6.1278   1.4034   0.1300   1.3670   0.1833   1.4402   0.1845  129.935   8.8301  133.407   8.6547 -3.472305 12.36420 
1 1 1    5   13   11 o  204.212   6.6824   3.3598   0.2193   3.6363   0.3285   3.1375   0.2945  212.141   9.6356  197.092   9.2996 15.04813 13.39131 
1 1 1    5   13   12 o  162.130   7.3767   2.1241   0.1922   1.8595   0.2831   2.3504   0.2618  150.593   11.792  169.945   9.6247 -19.35197 15.22103 
1 1 1    5   13   13 o  124.418   8.5073   1.2666   0.1691   1.1896   0.2472   1.3342   0.2318  119.085   13.135  126.792   11.500 -7.706810 17.45785 
1 1 1    5   13   14 o   61.636   13.953   0.3374   0.1350   0.5522   0.1970   0.1474   0.1853   78.213   16.210   46.043   17.736 32.17080 24.02732 
1 1 1    5   13   15 o   42.574   14.901   0.1627   0.1258   0.0880   0.1825   0.2302   0.1736   40.019   16.797   49.060   17.474 -9.040424 24.23747 
1 1 1    5   13   16 o   62.284   15.574   0.4285   0.1555   0.5148   0.2201   0.3426   0.2196   62.194   19.667   50.361   19.332 11.83311 27.57779 
1 1 1    5   13   17 o   47.821   17.663   0.3827   0.1795   0.6663   0.2503   0.0826   0.2574   56.492   20.862   33.196   16.026 23.29566 26.30659 
1 1 1    5   13   18 o   29.636   13.793   0.1416   0.1596   0.1755   0.2209   0.1046   0.2308   30.068   14.594   28.565   14.080 1.503380 20.27843 
1 1 1    5   14    0 o  357.694   5.5183   10.291   0.3170   10.291   0.3170   10.291   0.3170  357.694   5.5183  357.694   5.5183 0.000000 0.000000 
1 1 1    5   14    1 o  391.690   4.1510   12.331   0.2613   12.240   0.3702   12.421   0.3688  390.186   5.9045  393.056   5.8386 -2.870544 8.303794 
1 1 1    5   14    2 f  660.963   3.8648   35.112   0.4105   35.118   0.5806   35.105   0.5804  660.936   5.4667  660.813   5.4659 0.1229248 7.730549 
1 1 1    5   14    3 o  258.280   3.7855   5.3613   0.1571   5.2703   0.2219   5.4529   0.2225  256.044   5.3932  260.444   5.3159 -4.400330 7.572672 
1 1 1    5   14    4 o  384.443   4.0720   11.879   0.2516   11.940   0.3485   11.813   0.3635  385.377   5.6279  383.311   5.9009 2.066101 8.154387 
1 1 1    5   14    5 o  628.734   3.9448   31.771   0.3986   31.734   0.5620   31.808   0.5654  628.285   5.5662  629.020   5.5930 -0.7348633 7.890754 
1 1 1    5   14    6 o  441.289   4.0320   15.651   0.2859   15.450   0.3998   15.863   0.4090  438.375   5.6757  444.191   5.7304 -5.816071 8.065474 
1 1 1    5   14    7 o  372.834   4.3660   11.173   0.2616   11.189   0.3668   11.156   0.3731  373.035   6.1189  372.484   6.2339 0.5511475 8.735148 
1 1 1    5   14    8 o  368.001   4.6287   10.887   0.2737   10.649   0.3749   11.158   0.4006  363.878   6.4115  372.456   6.6929 -8.578888 9.268338 
1 1 1    5   14    9 o  141.135   5.8535   1.6022   0.1328   1.7401   0.1903   1.4714   0.1853  146.791   8.0982  134.900   8.5929 11.89049 11.80757 
1 1 1    5   14   10 o  235.587   5.9438   4.4663   0.2250   4.4943   0.3413   4.4447   0.2993  236.094   8.9962  234.878   7.9290 1.215302 11.99164 
1 1 1    5   14   11 o  127.349   9.1928   1.3172   0.1869   0.9670   0.3131   1.5110   0.2329  106.947   18.908  136.192   10.728 -29.24578 21.73960 
1 1 1    5   14   12 o   68.582   14.013   0.4000   0.1492   0.1158   0.2208   0.6391   0.2025   48.294   19.134   86.882   15.048 -38.58835 24.34242 
1 1 1    5   14   13 o   61.450   15.259   0.3304   0.1500   0.1624   0.2320   0.4511   0.1966   50.877   19.775   71.342   17.324 -20.46579 26.29061 
1 1 1    5   14   14 o   86.317   10.611   0.6332   0.1441   0.6124   0.2069   0.6528   0.2008   82.029   16.271   85.374   15.192 -3.344940 22.26045 
1 1 1    5   14   15 o   27.214   12.411  -0.0449   0.1202  -0.0556   0.1772  -0.0359   0.1636   32.479   14.908   32.084   14.573 0.3956757 20.84797 
1 1 1    5   14   16 o   70.264   14.309   0.5260   0.1561   0.6237   0.2155   0.4181   0.2264   69.824   18.791   53.531   19.825 16.29317 27.31499 
1 1 1    5   14   17 o   27.404   12.902   0.0021   0.1465  -0.0148   0.2068   0.0192   0.2075   29.423   14.242   30.306   14.569 -0.8827076 20.37395 
1 1 1    5   14   18 o   28.435   13.227   0.1224   0.1464  -0.0646   0.1974   0.3508   0.2182   24.501   12.235   34.064   15.945 -9.563038 20.09793 
1 1 1    5   15    0 o  104.894   6.0774   0.8933   0.1017   0.8933   0.1017   0.8933   0.1017  104.894   6.0774  104.894   6.0774 0.000000 0.000000 
1 1 1    5   15    1 o   94.485   4.4064   0.7175   0.0669   0.7236   0.0953   0.7116   0.0940   94.661   6.3007   93.869   6.2644 0.7919235 8.884900 
1 1 1    5   15    2 o  494.574   3.6895   19.658   0.2932   19.270   0.4132   20.052   0.4162  489.608   5.2514  499.454   5.1859 -9.845856 7.380416 
1 1 1    5   15    3 o  267.450   3.9795   5.7488   0.1710   5.8951   0.2440   5.6074   0.2398  270.797   5.6066  264.107   5.6510 6.690216 7.960351 
1 1 1    5   15    4 o  436.736   3.8600   15.329   0.2709   15.392   0.3841   15.267   0.3821  437.580   5.4626  435.796   5.4565 1.783875 7.720984 
1 1 1    5   15    5 o  351.655   3.9898   9.9386   0.2255   10.334   0.3219   9.5578   0.3159  358.536   5.5864  344.805   5.7016 13.73148 7.982234 
1 1 1    5   15    6 o   29.379   10.464   0.0592   0.0622   0.1037   0.0876   0.0139   0.0884   37.107   12.455   28.348   11.779 8.759766 17.14268 
1 1 1    5   15    7 o  173.319   4.8554   2.4148   0.1352   2.3091   0.1847   2.5370   0.1986  169.445   6.7823  177.606   6.9575 -8.161301 9.716285 
1 1 1    5   15    8 o   49.556   11.272   0.2058   0.0877   0.2566   0.1240   0.1549   0.1242   55.314   13.950   44.886   14.820 10.42868 20.35297 
1 1 1    5   15    9 o  343.931   4.7431   9.5115   0.2621   9.4536   0.3752   9.5667   0.3664  342.749   6.8118  344.808   6.6132 -2.059601 9.493918 
1 1 1    5   15   10 o  269.385   5.7309   5.8399   0.2481   6.1729   0.3608   5.5412   0.3417  276.741   8.1122  262.200   8.1098 14.54166 11.47071 
1 1 1    5   15   11 o  206.774   6.7047   3.4472   0.2228   3.5635   0.3158   3.3320   0.3143  209.889   9.3631  202.918   9.6396 6.970901 13.43835 
1 1 1    5   15   12 o  143.605   7.5254   1.6741   0.1731   1.6028   0.2437   1.7467   0.2458  139.705   10.943  145.983   10.549 -6.278519 15.19913 
1 1 1    5   15   13 o   81.847   10.889   0.5623   0.1397   0.5738   0.2051   0.5523   0.1907   80.714   16.374   79.486   15.487 1.227379 22.53778 
1 1 1    5   15   14 o   81.816   10.450   0.5718   0.1343   0.5205   0.1895   0.6235   0.1903   75.069   16.182   83.207   14.771 -8.137451 21.90981 
1 1 1    5   15   15 o  115.821   8.6363   1.1542   0.1596   1.3778   0.2291   0.9435   0.2224  123.308   11.702   99.171   14.376 24.13692 18.53631 
1 1 1    5   15   16 f   65.504   13.897   0.4601   0.1418   0.3427   0.1984   0.5823   0.2026   49.287   18.501   67.140   18.282 -17.85360 26.00986 
1 1 1    5   15   17 o   42.684   16.405   0.2921   0.1583   0.1907   0.2193   0.4025   0.2287   35.371   16.361   43.507   18.555 -8.136349 24.73818 
1 1 1    5   15   18 o   25.981   12.470   0.0702   0.1507  -0.1001   0.2033   0.2778   0.2244   23.593   11.870   30.731   14.866 -7.138027 19.02408 
1 1 1    5   16    0 f  1054.18   5.6423   89.327   0.9558   89.327   0.9558   89.327   0.9558  1054.18   5.6423  1054.18   5.6423 0.000000 0.000000 
1 1 1    5   16    1 o  259.475   3.7105   5.4108   0.1547   5.4716   0.2199   5.3512   0.2177  260.903   5.2448  258.015   5.2512 2.888611 7.421808 
1 1 1    5   16    2 o  653.336   3.9335   34.305   0.4130   33.445   0.5790   35.195   0.5892  645.021   5.5863  661.685   5.5409 -16.66357 7.868222 
1 1 1    5   16    3 o  638.599   3.9980   32.775   0.4103   32.429   0.5799   33.121   0.5805  635.146   5.6818  641.891   5.6281 -6.745605 7.997351 
1 1 1    5   16    4 o  249.309   4.0253   4.9953   0.1613   4.8915   0.2279   5.0994   0.2282  246.674   5.7491  251.865   5.6391 -5.190796 8.053040 
1 1 1    5   16    5 o  252.340   4.1506   5.1177   0.1683   5.0317   0.2359   5.2068   0.2402  250.177   5.8680  254.494   5.8731 -4.317490 8.302239 
1 1 1    5   16    6 o  299.594   4.5723   7.2145   0.2201   7.5560   0.3117   6.8749   0.3109  306.550   6.3283  292.399   6.6162 14.15100 9.155402 
1 1 1    5   16    7 f  517.853   4.4879   21.557   0.3735   22.010   0.5410   21.144   0.5162  523.158   6.4355  512.766   6.2645 10.39154 8.981041 
1 1 1    5   16    8 o  287.760   5.0695   6.6579   0.2344   6.3088   0.3403   6.9732   0.3234  279.997   7.5635  294.412   6.8352 -14.41531 10.19438 
1 1 1    5   16    9 o  310.290   5.2053   7.7435   0.2596   7.9850   0.3863   7.5449   0.3504  314.913   7.6340  306.155   7.1226 8.758759 10.44074 
1 1 1    5   16   10 o  280.927   5.5917   6.3518   0.2524   6.0339   0.3461   6.7132   0.3690  273.584   7.8718  288.562   7.9579 -14.97870 11.19351 
1 1 1    5   16   11 o  366.837   6.1733   10.849   0.3639   11.012   0.5177   10.690   0.5116  368.956   8.7324  363.519   8.7581 5.436737 12.36764 
1 1 1    5   16   12 o   83.802   10.441   0.5822   0.1376   0.4182   0.1941   0.7474   0.1949   69.226   17.455   94.342   13.222 -25.11592 21.89733 
1 1 1    5   16   13 o   36.858   14.370   0.0778   0.1228   0.1087   0.1758   0.0484   0.1715   43.405   17.114   39.327   16.378 4.078030 23.68859 
1 1 1    5   16   14 o   31.261   13.484   0.0093   0.1233   0.0921   0.1815  -0.0617   0.1681   41.274   16.988   32.409   14.741 8.864826 22.49134 
1 1 1    5   16   15 o  130.382   8.8050   1.4763   0.1834   1.1371   0.2469   1.8941   0.2740  107.650   14.652  143.299   12.008 -35.64864 18.94387 
1 1 1    5   16   16 o   43.230   15.718   0.2297   0.1413   0.3252   0.2031   0.1400   0.1967   47.054   18.443   37.385   16.551 9.669666 24.78075 
1 1 1    5   16   17 o   34.133   15.111   0.1591   0.1639   0.2272   0.2252   0.0824   0.2391   36.163   16.676   32.085   15.478 4.077614 22.75172 
1 1 1    5   16   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17    0 o  724.943   5.7703   42.248   0.6721   42.248   0.6721   42.248   0.6721  724.943   5.7703  724.943   5.7703 0.000000 0.000000 
1 1 1    5   17    1 o  556.179   4.0081   24.860   0.3582   24.844   0.5073   24.876   0.5059  555.937   5.6786  556.298   5.6595 -0.3613281 8.017203 
1 1 1    5   17    2 o  863.592   4.1037   59.937   0.5695   60.476   0.8110   59.413   0.7999  867.365   5.8183  859.709   5.7901 7.656067 8.208412 
1 1 1    5   17    3 o  408.973   4.0516   13.442   0.2663   13.630   0.3735   13.248   0.3798  411.770   5.6441  405.965   5.8211 5.804871 8.108065 
1 1 1    5   17    4 o  488.656   3.9314   19.191   0.3087   19.251   0.4377   19.131   0.4355  489.371   5.5659  487.837   5.5551 1.533752 7.863763 
1 1 1    5   17    5 o  343.437   4.3982   9.4800   0.2427   9.5700   0.3416   9.3883   0.3449  345.011   6.1622  341.717   6.2815 3.293884 8.799393 
1 1 1    5   17    6 o  258.920   4.5496   5.3886   0.1893   5.2740   0.2704   5.4989   0.2651  256.098   6.5702  261.510   6.3084 -5.411835 9.108475 
1 1 1    5   17    7 o  248.963   5.1002   4.9831   0.2040   5.4511   0.2982   4.5713   0.2798  260.319   7.1294  238.382   7.3033 21.93768 10.20622 
1 1 1    5   17    8 o  497.832   4.8763   19.927   0.3901   20.183   0.5781   19.713   0.5286  500.817   7.1829  495.008   6.6455 5.808685 9.785539 
1 1 1    5   17    9 o  302.105   4.9425   7.3404   0.2399   7.3033   0.3363   7.3790   0.3425  301.196   6.9476  302.745   7.0396 -1.548401 9.890639 
1 1 1    5   17   10 o  340.581   5.3199   9.3364   0.2912   9.4220   0.3972   9.2369   0.4281  341.889   7.2295  338.411   7.8713 3.477051 10.68752 
1 1 1    5   17   11 o  166.846   7.7020   2.2504   0.2065   2.1243   0.2815   2.3974   0.3038  161.246   10.930  171.302   11.096 -10.05550 15.57517 
1 1 1    5   17   12 o   93.928   10.186   0.7298   0.1513   0.7809   0.2196   0.6836   0.2087   95.784   14.738   89.389   15.067 6.394913 21.07666 
1 1 1    5   17   13 o   38.966   14.840   0.0997   0.1288   0.1955   0.1839   0.0074   0.1804   49.631   17.951   37.701   16.285 11.93018 24.23675 
1 1 1    5   17   14 o   69.977   12.482   0.4393   0.1352   0.2797   0.1836   0.6286   0.1999   53.776   18.027   81.678   15.803 -27.90141 23.97305 
1 1 1    5   17   15 o   30.103   13.568  -0.0077   0.1386   0.1934   0.2010  -0.1901   0.1914   44.021   17.970   28.358   13.720 15.66357 22.60882 
1 1 1    5   17   16 o   38.265   15.540   0.1710   0.1494   0.1255   0.2080   0.2195   0.2147   36.567   16.538   40.564   17.643 -3.996880 24.18226 
1 1 1    5   17   17 o   39.610   16.165   0.2671   0.1626   0.3133   0.2134   0.2032   0.2511   39.105   17.280   34.552   16.450 4.553116 23.85823 
1 1 1    5   18    0 o  748.582   5.4228   45.044   0.6523   45.044   0.6523   45.044   0.6523  748.582   5.4228  748.582   5.4228 0.000000 0.000000 
1 1 1    5   18    1 o  608.124   3.7822   29.720   0.3696   30.295   0.5272   29.164   0.5184  613.927   5.3436  602.349   5.3551 11.57800 7.565159 
1 1 1    5   18    2 o  286.361   3.8888   6.5901   0.1790   6.4243   0.2522   6.7584   0.2540  282.704   5.5513  289.965   5.4504 -7.260559 7.779759 
1 1 1    5   18    3 o  295.428   4.2657   7.0145   0.2025   7.2051   0.2912   6.8359   0.2818  299.378   6.0531  291.608   6.0137 7.770813 8.532598 
1 1 1    5   18    4 o  578.236   4.7227   26.874   0.4388   26.616   0.5882   27.198   0.6591  575.378   6.3612  581.591   7.0523 -6.211914 9.497317 
1 1 1    5   18    5 o  328.948   4.3562   8.6971   0.2303   8.5826   0.3355   8.7991   0.3166  326.716   6.3900  330.826   5.9560 -4.110504 8.735348 
1 1 1    5   18    6 o  1350.95   5.1972  146.721   1.1283  146.135   1.6229  147.268   1.5697  1347.88   7.4924  1353.14   7.2188 -5.265625 10.40424 
1 1 1    5   18    7 o  296.949   5.0448   7.0894   0.2407   7.0582   0.3546   7.1161   0.3279  296.186   7.4503  297.430   6.8594 -1.244232 10.12712 
1 1 1    5   18    8 o   62.826   10.682   0.3271   0.1040   0.3662   0.1455   0.2863   0.1487   66.052   14.135   58.452   15.553 7.599846 21.01667 
1 1 1    5   18    9 o  150.684   6.1623   1.8275   0.1492   1.7988   0.2081   1.8579   0.2141  149.114   8.7205  151.539   8.8313 -2.424561 12.41125 
1 1 1    5   18   10 o   63.040   13.572   0.3357   0.1334   0.1956   0.1701   0.5600   0.2152   50.768   17.349   81.178   17.038 -30.40988 24.31668 
1 1 1    5   18   11 o  237.399   6.3040   4.5500   0.2405   4.3359   0.3292   4.7950   0.3522  231.211   8.8604  243.101   9.0149 -11.89038 12.64020 
1 1 1    5   18   12 o  184.446   6.9780   2.7605   0.2068   2.6277   0.2978   2.8842   0.2874  178.602   10.422  187.498   9.5720 -8.895889 14.15083 
1 1 1    5   18   13 o   56.850   14.369   0.2892   0.1313   0.1576   0.1856   0.4214   0.1859   46.666   17.804   67.682   17.090 -21.01586 24.67868 
1 1 1    5   18   14 o   51.118   14.868   0.2496   0.1295   0.2162   0.1852   0.2815   0.1811   48.312   17.925   53.194   17.903 -4.881954 25.33395 
1 1 1    5   18   15 o   47.226   15.438   0.2409   0.1349   0.0397   0.1820   0.4860   0.2009   34.967   15.672   63.731   18.515 -28.76393 24.25727 
1 1 1    5   18   16 o   66.861   15.918   0.5396   0.1686   0.4339   0.2317   0.6585   0.2458   50.501   19.725   63.271   20.847 -12.76995 28.69955 
1 1 1    5   18   17 o   46.379   16.530   0.3648   0.1554   0.1576   0.2066   0.6347   0.2357   32.613   15.345   51.530   19.961 -18.91644 25.17717 
1 1 1    5   19    0 o  116.416   6.4474   1.0993   0.1198   1.0993   0.1198   1.0993   0.1198  116.416   6.4474  116.416   6.4474 0.000000 0.000000 
1 1 1    5   19    1 o  679.177   3.8501   37.071   0.4202   37.588   0.5976   36.565   0.5910  683.836   5.4383  674.460   5.4524 9.375793 7.700931 
1 1 1    5   19    2 o  225.953   4.2468   4.1032   0.1542   4.2546   0.2229   3.9642   0.2136  230.055   6.0282  222.066   5.9853 7.989243 8.494858 
1 1 1    5   19    3 o  254.691   4.3044   5.2134   0.1762   5.3090   0.2542   5.1251   0.2443  256.980   6.1563  252.493   6.0221 4.486755 8.611992 
1 1 1    5   19    4 o  212.587   4.6478   3.6325   0.1588   3.7639   0.2301   3.5130   0.2194  216.361   6.6178  209.029   6.5312 7.331665 9.297945 
1 1 1    5   19    5 o   96.877   6.4518   0.7580   0.0999   0.5934   0.1414   0.9219   0.1411   85.211   10.549  106.731   8.2921 -21.52026 13.41791 
1 1 1    5   19    6 o  388.554   4.5796   12.136   0.2860   12.284   0.4105   11.997   0.3986  390.826   6.5361  386.232   6.4215 4.593933 9.162715 
1 1 1    5   19    7 f  515.415   4.8846   21.359   0.4046   22.020   0.5768   20.718   0.5676  523.170   6.8612  507.466   6.9601 15.70444 9.773354 
1 1 1    5   19    8 o  176.632   5.9949   2.5101   0.1702   2.5711   0.2354   2.4432   0.2463  178.666   8.1974  173.909   8.8424 4.757446 12.05759 
1 1 1    5   19    9 o  389.506   4.8878   12.206   0.3059   12.238   0.4263   12.171   0.4394  389.794   6.8053  388.685   7.0340 1.109131 9.787201 
1 1 1    5   19   10 o  154.663   7.2559   1.9307   0.1803   2.0975   0.2435   1.7280   0.2684  160.682   9.4728  145.373   11.584 15.30949 14.96373 
1 1 1    5   19   11 o  202.985   7.1477   3.3342   0.2332   3.6792   0.3275   2.9798   0.3320  212.627   9.5854  190.714   10.877 21.91354 14.49808 
1 1 1    5   19   12 o  105.567   9.0100   0.9187   0.1514   0.9152   0.2159   0.9222   0.2123  103.878   13.236  104.404   12.931 -0.5255356 18.50400 
1 1 1    5   19   13 o   65.798   12.298   0.3801   0.1253   0.4164   0.1780   0.3444   0.1763   66.935   16.624   60.689   17.258 6.246151 23.96189 
1 1 1    5   19   14 o   55.565   15.051   0.3025   0.1377   0.2940   0.1867   0.3126   0.2040   53.302   18.178   54.457   18.983 -1.154934 26.28284 
1 1 1    5   19   15 o   44.345   16.176   0.2190   0.1498   0.2189   0.1950   0.2192   0.2340   43.972   17.791   44.116   18.790 -0.1432152 25.87641 
1 1 1    5   19   16 o   37.970   15.378   0.1737   0.1459   0.2982   0.2054   0.0470   0.2072   43.953   18.078   33.235   15.550 10.71814 23.84584 
1 1 1    5   19   17 o   29.760   14.680   0.0686   0.2525   0.1905   0.3869  -0.0218   0.3332   31.745   16.022   29.355   14.822 2.390524 21.82636 
1 1 1    5   20    0 o  520.898   5.4326   21.815   0.4546   21.815   0.4546   21.815   0.4546  520.898   5.4326  520.898   5.4326 0.000000 0.000000 
1 1 1    5   20    1 o  111.349   4.9383   0.9965   0.0884   0.8574   0.1249   1.1359   0.1250  102.980   7.6019  118.684   6.5807 -15.70338 10.05459 
1 1 1    5   20    2 o  181.605   4.7921   2.6508   0.1399   2.7423   0.2013   2.5654   0.1944  184.684   6.7831  178.628   6.7732 6.056946 9.585711 
1 1 1    5   20    3 o  380.466   4.4490   11.634   0.2720   11.924   0.4056   11.397   0.3667  385.114   6.5536  376.521   6.0608 8.592896 8.926524 
1 1 1    5   20    4 o  435.501   4.4823   15.244   0.3137   15.713   0.4566   14.825   0.4317  442.071   6.4276  429.405   6.2559 12.66583 8.969410 
1 1 1    5   20    5 o  316.458   4.3696   8.0496   0.2222   7.9523   0.3127   8.1488   0.3158  314.482   6.1880  318.345   6.1732 -3.862518 8.740744 
1 1 1    5   20    6 o  359.127   4.7766   10.368   0.2757   10.382   0.3860   10.354   0.3938  359.279   6.6864  358.773   6.8297 0.5064087 9.557879 
1 1 1    5   20    7 o  564.721   5.1416   25.645   0.4666   26.095   0.6387   25.130   0.6833  569.463   6.9798  558.760   7.6094 10.70325 10.32572 
1 1 1    5   20    8 o  430.878   4.9844   14.933   0.3451   14.762   0.4757   15.123   0.5014  428.202   6.9138  433.360   7.2004 -5.158142 9.982245 
1 1 1    5   20    9 o  241.829   5.6051   4.7084   0.2178   4.8078   0.3022   4.6009   0.3142  244.150   7.7036  238.782   8.1883 5.368378 11.24247 
1 1 1    5   20   10 o  169.609   6.4653   2.3212   0.1762   2.4626   0.2477   2.1762   0.2507  174.155   8.8804  163.544   9.5824 10.61104 13.06461 
1 1 1    5   20   11 o  224.140   6.4210   4.0636   0.2313   4.2264   0.3259   3.8984   0.3283  227.889   8.8978  218.728   9.3407 9.161316 12.90038 
1 1 1    5   20   12 o  133.692   7.5199   1.4630   0.1609   1.6408   0.2280   1.2865   0.2271  140.572   10.160  123.789   11.552 16.78270 15.38408 
1 1 1    5   20   13 o   74.463   11.701   0.4851   0.1354   0.5641   0.1832   0.3900   0.2010   78.464   15.079   63.270   18.560 15.19418 23.91301 
1 1 1    5   20   14 o   43.873   15.635   0.1848   0.1390  -0.0213   0.1904   0.4195   0.2033   34.494   15.689   61.627   18.807 -27.13237 24.49162 
1 1 1    5   20   15 o   54.618   16.959   0.3550   0.1645   0.4285   0.2534   0.3015   0.2161   53.855   20.743   47.989   18.959 5.865200 28.10169 
1 1 1    5   20   16 o   56.064   15.589   0.3932   0.1455   0.4240   0.2144   0.3668   0.1982   49.994   19.123   47.747   18.355 2.246391 26.50659 
1 1 1    5   21    0 o   75.184   9.4528   0.4757   0.1093   0.4757   0.1093   0.4757   0.1093   75.184   9.4528   75.184   9.4528 0.000000 0.000000 
1 1 1    5   21    1 o  596.433   4.4006   28.591   0.4218   28.342   0.6294   28.793   0.5683  593.734   6.5963  598.475   5.9089 -4.740906 8.855857 
1 1 1    5   21    2 o  783.652   4.7464   49.360   0.5977   50.126   0.8662   48.663   0.8259  789.569   6.8266  777.981   6.6059 11.58771 9.499536 
1 1 1    5   21    3 o   99.504   6.5790   0.7996   0.1046   0.7249   0.1585   0.8572   0.1392   94.301   10.646  102.878   8.4978 -8.576996 13.62159 
1 1 1    5   21    4 o  451.060   4.1814   16.353   0.3031   16.611   0.4305   16.098   0.4268  454.544   5.8941  447.467   5.9348 7.076782 8.364361 
1 1 1    5   21    5 o  931.989   4.5813   69.823   0.6861   70.260   0.9718   69.389   0.9689  934.691   6.4701  928.879   6.4906 5.811768 9.164625 
1 1 1    5   21    6 o  147.004   6.2187   1.7381   0.1469   1.8475   0.1976   1.6030   0.2196  151.285   8.1590  140.732   9.7722 10.55223 12.73046 
1 1 1    5   21    7 o  176.026   5.8546   2.4926   0.1656   2.5380   0.2327   2.4460   0.2357  177.522   8.1570  174.262   8.4185 3.259705 11.72208 
1 1 1    5   21    8 o  122.190   7.3828   1.2073   0.1443   1.1954   0.2098   1.2180   0.1988  121.131   10.893  122.383   10.200 -1.251717 14.92322 
1 1 1    5   21    9 o  270.339   5.7014   5.8868   0.2477   5.7893   0.3515   5.9829   0.3490  267.741   8.1703  272.214   7.9793 -4.472504 11.42029 
1 1 1    5   21   10 o  124.091   8.6691   1.2542   0.1718   1.6454   0.2725   0.9963   0.2213  141.384   12.112  109.593   12.806 31.79170 17.62667 
1 1 1    5   21   11 o  141.397   7.7606   1.6296   0.1757   2.0711   0.2411   1.1304   0.2564  158.921   9.4854  115.689   14.083 43.23264 16.97961 
1 1 1    5   21   12 o   64.698   12.981   0.3659   0.1303   0.3332   0.1727   0.4092   0.1985   60.554   17.031   66.647   18.074 -6.093315 24.83418 
1 1 1    5   21   13 o   35.737   14.382   0.0742   0.1267  -0.0502   0.1722   0.2208   0.1870   33.025   14.982   49.434   18.067 -16.40821 23.47066 
1 1 1    5   21   14 o   50.763   15.410   0.2648   0.1367   0.3123   0.1924   0.2164   0.1944   52.896   18.434   46.242   18.067 6.654121 25.81123 
1 1 1    5   21   15 o   45.483   15.566   0.2353   0.1369   0.2713   0.1902   0.1966   0.1972   46.435   17.947   41.923   17.519 4.512516 25.07981 
1 1 1    5   21   16 o   50.772   16.386   0.3578   0.1522   0.2470   0.2112   0.4775   0.2196   39.553   17.343   51.372   19.423 -11.81890 26.03890 
1 1 1    5   22    0 o  269.287   6.1545   5.8383   0.2660   5.8383   0.2660   5.8383   0.2660  269.287   6.1545  269.287   6.1545 0.000000 0.000000 
1 1 1    5   22    1 o  270.322   4.3125   5.8731   0.1873   5.8231   0.2618   5.9257   0.2682  269.130   6.0535  271.488   6.1469 -2.357452 8.627275 
1 1 1    5   22    2 o  570.843   4.4376   26.191   0.4071   25.445   0.5665   26.988   0.5853  562.565   6.2665  579.363   6.2869 -16.79742 8.876610 
1 1 1    5   22    3 o  205.147   5.3897   3.3833   0.1777   3.5382   0.2563   3.2399   0.2465  209.738   7.6046  200.702   7.6439 9.036194 10.78235 
1 1 1    5   22    4 o  821.549   4.7208   54.256   0.6232   53.655   0.9178   54.770   0.8490  816.764   6.9924  825.278   6.4019 -8.513489 9.480441 
1 1 1    5   22    5 o  457.554   4.9342   16.832   0.3628   16.644   0.5494   16.977   0.4831  454.817   7.5165  459.420   6.5442 -4.602966 9.966145 
1 1 1    5   22    6 o  488.147   4.8627   19.160   0.3815   18.861   0.5355   19.468   0.5435  484.145   6.8834  491.875   6.8755 -7.729980 9.728984 
1 1 1    5   22    7 o  115.900   7.6118   1.0866   0.1410   0.8775   0.2008   1.2899   0.1980  103.458   12.319  126.065   9.8521 -22.60653 15.77409 
1 1 1    5   22    8 o  230.964   5.8546   4.2951   0.2173   4.4093   0.3119   4.1875   0.3029  233.766   8.3019  227.813   8.2748 5.952530 11.72150 
1 1 1    5   22    9 o  124.619   7.3406   1.2583   0.1464   1.2152   0.1988   1.3093   0.2163  121.977   10.234  126.545   10.738 -4.567413 14.83418 
1 1 1    5   22   10 o   80.509   10.758   0.5381   0.1357   0.6231   0.1793   0.4242   0.2076   86.043   13.405   69.771   18.293 16.27281 22.67858 
1 1 1    5   22   11 o   43.638   15.312   0.1467   0.1328   0.0928   0.1722   0.2258   0.2088   42.349   16.860   53.588   19.156 -11.23885 25.51896 
1 1 1    5   22   12 o   47.571   15.569   0.1973   0.1372   0.2196   0.1740   0.1607   0.2228   50.460   17.537   48.558   19.227 1.902084 26.02359 
1 1 1    5   22   13 o   81.655   12.028   0.5965   0.1531   1.0166   0.2190   0.1949   0.2141  105.948   13.143   47.776   18.871 58.17173 22.99746 
1 1 1    5   22   14 o   34.619   14.397   0.0771   0.1323  -0.0998   0.1839   0.2666   0.1904   30.502   14.390   48.997   18.174 -18.49532 23.18095 
1 1 1    5   22   15 f   55.125   14.885   0.3368   0.1350   0.4381   0.1953   0.2444   0.1867   57.797   18.552   44.400   17.594 13.39725 25.56826 
1 1 1    5   22   16 o   40.623   20.593   1.0118   0.6837   0.0000   0.0000   1.0118   0.6837  ?   ?    40.623   20.593 0.000000 20.59289 
1 1 1    5   23    0 o  118.502   7.6621   1.1433   0.1445   1.1433   0.1445   1.1433   0.1445  118.502   7.6621  118.502   7.6621 0.000000 0.000000 
1 1 1    5   23    1 o  591.748   4.2912   28.145   0.4081   28.541   0.5813   27.759   0.5730  595.808   6.0709  587.587   6.0682 8.221375 8.583683 
1 1 1    5   23    2 o  595.170   4.2377   28.471   0.4053   28.261   0.5567   28.708   0.5913  592.884   5.8426  597.531   6.1578 -4.646301 8.488457 
1 1 1    5   23    3 o  330.781   5.1882   8.7963   0.2758   8.7058   0.3777   8.8995   0.4036  328.995   7.1449  332.615   7.5504 -3.619690 10.39512 
1 1 1    5   23    4 o  395.931   5.4052   12.604   0.3439   12.698   0.4480   12.470   0.5367  397.304   7.0163  393.618   8.4849 3.685333 11.01010 
1 1 1    5   23    5 o   89.258   8.6799   0.6476   0.1229   0.4982   0.1520   0.9297   0.2089   77.579   12.629  106.618   12.427 -29.03895 17.71818 
1 1 1    5   23    6 o   49.657   14.747   0.2023   0.1262   0.2710   0.1524   0.0523   0.2253   57.013   15.989   45.863   18.907 11.15033 24.76082 
1 1 1    5   23    7 o  206.235   6.8984   3.4259   0.2286   3.2360   0.2767   3.8345   0.4059  200.303   8.5959  217.391   11.662 -17.08742 14.48751 
1 1 1    5   23    8 o  111.329   8.4849   1.0069   0.1507   1.2214   0.2062   0.7611   0.2207  122.338   10.591   95.470   14.870 26.86803 18.25626 
1 1 1    5   23    9 o  146.392   7.4491   1.7367   0.1747   1.8235   0.2236   1.6008   0.2798  149.656   9.3427  139.406   12.628 10.24921 15.70806 
1 1 1    5   23   10 o  182.150   7.0179   2.6879   0.2054   3.0790   0.2624   2.0680   0.3303  194.613   8.3888  157.663   13.155 36.95058 15.60204 
1 1 1    5   23   11 o   95.442   10.407   0.7619   0.1570   0.9486   0.2076   0.5125   0.2400  105.771   12.455   74.577   19.722 31.19403 23.32585 
1 1 1    5   23   12 o  153.912   7.4376   1.9528   0.1840   2.2717   0.2597   1.6318   0.2606  164.159   9.8915  137.594   11.903 26.56491 15.47619 
1 1 1    5   23   13 o   53.812   14.665   0.2804   0.1303   0.1069   0.1743   0.5001   0.1961   40.272   16.619   69.971   17.491 -29.69931 24.12701 
1 1 1    5   23   14 f   33.785   14.443   0.0596   0.1392  -0.0317   0.2015   0.1430   0.1925   33.881   15.676   41.038   17.239 -7.157265 23.30043 
1 1 1    5   23   15 o   55.669   17.071   0.3872   0.1672   0.2922   0.2329   0.4884   0.2403   45.399   19.011   56.086   20.482 -10.68725 27.94491 
1 1 1    5   24    0 o  141.678   8.5320   1.6322   0.1926   1.6322   0.1926   1.6322   0.1926  141.678   8.5320  141.678   8.5320 0.000000 0.000000 
1 1 1    5   24    1 o  257.704   4.7117   5.3385   0.1951   5.5518   0.2999   5.1819   0.2570  262.727   7.1027  253.851   6.2990 8.876236 9.493478 
1 1 1    5   24    2 f  582.205   4.4917   27.247   0.4202   27.234   0.6271   27.258   0.5661  581.912   6.7064  582.214   6.0511 -0.3017578 9.032798 
1 1 1    5   24    3 o  498.253   5.3554   19.961   0.4288   19.298   0.5753   20.789   0.6432  489.766   7.3096  508.284   7.8744 -18.51712 10.74417 
1 1 1    5   24    4 o  451.889   5.1195   16.420   0.3718   16.321   0.5155   16.526   0.5367  450.377   7.1224  453.177   7.3694 -2.799591 10.24877 
1 1 1    5   24    5 o  140.598   6.4252   1.5906   0.1452   1.5675   0.1997   1.6165   0.2114  139.192   8.9748  141.316   9.3635 -2.124557 12.97005 
1 1 1    5   24    6 o  135.216   7.2851   1.4769   0.1577   1.4612   0.2204   1.4933   0.2258  134.139   10.301  135.592   10.444 -1.453751 14.66962 
1 1 1    5   24    7 o  537.819   5.1857   23.280   0.4482   23.472   0.6319   23.086   0.6358  539.586   7.2874  535.104   7.3935 4.482178 10.38126 
1 1 1    5   24    8 o  212.144   6.3186   3.6289   0.2154   3.7715   0.3065   3.4898   0.3028  215.909   8.8347  207.650   9.0735 8.259216 12.66409 
1 1 1    5   24    9 o  144.005   6.7508   1.6761   0.1562   1.7547   0.2096   1.5781   0.2343  146.753   8.9315  138.746   10.588 8.006363 13.85192 
1 1 1    5   24   10 o  104.904   8.0926   0.9011   0.1354   0.9294   0.1831   0.8671   0.2010  105.747   10.933  101.554   12.589 4.192810 16.67322 
1 1 1    5   24   11 o  138.667   7.7526   1.5808   0.1721   1.8330   0.2383   1.3061   0.2487  148.227   10.063  123.642   12.699 24.58571 16.20251 
1 1 1    5   24   12 o   63.786   13.381   0.3693   0.1328   0.4449   0.1844   0.2878   0.1914   68.074   16.926   54.830   18.407 13.24401 25.00594 
1 1 1    5   24   13 o   38.166   15.006   0.1125   0.1348  -0.0595   0.1806   0.3287   0.2025   32.460   14.956   55.214   18.933 -22.75348 24.12756 
1 1 1    5   24   14 o   81.477   13.523   0.6518   0.1709   0.6788   0.2344   0.6212   0.2496   76.054   19.179   70.014   20.723 6.039650 28.23665 
1 1 1    5   24   15 o   27.813   13.015  -0.0327   0.1452   0.0042   0.2060  -0.0692   0.2048   32.564   15.322   30.384   14.571 2.179831 21.14430 
1 1 1    5   25    0 o  283.735   6.1980   6.4829   0.2823   6.4829   0.2823   6.4829   0.2823  283.735   6.1980  283.735   6.1980 0.000000 0.000000 
1 1 1    5   25    1 o  132.508   5.8785   1.4120   0.1252   1.2394   0.1667   1.6348   0.1895  123.807   8.4310  142.281   8.3238 -18.47356 11.84763 
1 1 1    5   25    2 o  417.048   4.6439   13.983   0.3112   13.972   0.4278   13.995   0.4536  416.784   6.3870  417.099   6.7681 -0.3148804 9.305998 
1 1 1    5   25    3 o   75.135   9.3833   0.4618   0.1108   0.3440   0.1456   0.6242   0.1709   63.974   14.496   87.052   12.583 -23.07808 19.19532 
1 1 1    5   25    4 o  147.982   6.3305   1.7620   0.1505   1.7444   0.2172   1.7783   0.2089  146.834   9.2509  148.310   8.8034 -1.475830 12.77019 
1 1 1    5   25    5 o  142.063   6.5057   1.6246   0.1485   1.4854   0.1992   1.7988   0.2229  135.408   9.2090  149.049   9.3523 -13.64096 13.12519 
1 1 1    5   25    6 o   72.847   9.8844   0.4365   0.1127   0.5227   0.1536   0.3360   0.1659   79.377   12.455   63.016   16.269 16.36088 20.48951 
1 1 1    5   25    7 o  280.759   6.0349   6.3512   0.2723   6.8293   0.3753   5.8200   0.3956  290.825   8.0309  268.276   9.1760 22.54910 12.19406 
1 1 1    5   25    8 o  177.519   6.4698   2.5434   0.1846   2.5307   0.2496   2.5586   0.2742  176.745   8.7873  177.313   9.6585 -0.5671844 13.05767 
1 1 1    5   25    9 o  103.690   8.0815   0.8780   0.1336   0.8970   0.1786   0.8538   0.2013  104.162   10.826  101.070   12.676 3.092316 16.66961 
1 1 1    5   25   10 o  183.998   6.4365   2.7486   0.1903   2.5876   0.2589   2.9381   0.2808  177.393   9.1113  189.203   9.2344 -11.81038 12.97266 
1 1 1    5   25   11 o  101.917   9.1488   0.8688   0.1482   1.1138   0.2019   0.5823   0.2183  114.476   11.116   79.103   17.627 35.37300 20.83953 
1 1 1    5   25   12 o   89.463   9.6664   0.6868   0.1368   0.5930   0.1852   0.7992   0.2028   79.658   15.020   93.623   13.901 -13.96524 20.46567 
1 1 1    5   25   13 o   29.082   13.214  -0.0345   0.1346  -0.1311   0.1830   0.0796   0.1988   30.021   14.220   39.491   17.077 -9.470221 22.22249 
1 1 1    5   25   14 o   32.301   14.033   0.0450   0.1355   0.1463   0.1940  -0.0515   0.1894   40.585   17.190   31.935   14.918 8.649952 22.76051 
1 1 1    5   26    0 o  322.017   6.6671   8.3524   0.3447   8.3524   0.3447   8.3524   0.3447  322.017   6.6671  322.017   6.6671 0.000000 0.000000 
1 1 1    5   26    1 o  489.463   4.9341   19.264   0.3881   18.597   0.5388   19.983   0.5594  480.735   6.9750  498.332   6.9858 -17.59650 9.871810 
1 1 1    5   26    2 o  563.654   4.4848   25.544   0.4062   26.091   0.5802   25.018   0.5690  569.471   6.3397  557.637   6.3493 11.83417 8.972474 
1 1 1    5   26    3 o  206.599   5.2726   3.4331   0.1750   3.5684   0.2497   3.3023   0.2454  210.529   7.3815  202.519   7.5418 8.009644 10.55294 
1 1 1    5   26    4 o  242.319   5.7011   4.7247   0.2220   4.6574   0.3203   4.7869   0.3080  240.398   8.2908  243.754   7.8627 -3.356293 11.42624 
1 1 1    5   26    5 o  312.006   5.3418   7.8338   0.2678   8.0122   0.3835   7.6640   0.3742  315.295   7.5696  308.369   7.5509 6.925659 10.69184 
1 1 1    5   26    6 o  215.095   5.8012   3.7261   0.2005   4.0881   0.2765   3.3247   0.2912  225.110   7.6448  202.859   8.9319 22.25035 11.75678 
1 1 1    5   26    7 o   40.924   14.192   0.1240   0.1140   0.0384   0.1479   0.2490   0.1788   37.265   15.336   55.377   17.747 -18.11157 23.45465 
1 1 1    5   26    8 o  146.760   6.8817   1.7414   0.1623   1.9166   0.2278   1.5605   0.2313  153.310   9.2885  137.983   10.512 15.32755 14.02765 
1 1 1    5   26    9 o   35.774   13.665   0.0768   0.1094   0.0379   0.1415   0.1345   0.1724   36.112   14.944   45.397   17.200 -9.284630 22.78523 
1 1 1    5   26   10 o   55.352   14.143   0.2708   0.1263   0.0581   0.1684   0.5436   0.1907   39.438   16.311   78.183   15.727 -38.74480 22.65796 
1 1 1    5   26   11 o  107.644   9.6490   0.9784   0.1651   1.3480   0.2235   0.5338   0.2451  125.471   11.202   73.382   20.163 52.08966 23.06541 
1 1 1    5   26   12 o   40.998   14.979   0.1428   0.1285   0.1874   0.1757   0.0915   0.1885   46.097   17.388   40.714   17.079 5.383472 24.37277 
1 1 1    5   26   13 o   42.578   15.369   0.1716   0.1347   0.1461   0.1799   0.2041   0.2033   42.036   17.059   46.185   18.343 -4.149265 25.04906 
1 1 1    5   26   14 o   35.331   14.455   0.1044   0.1304   0.2043   0.1807  -0.0044   0.1885   42.900   17.207   33.049   15.246 9.850880 22.98922 
1 1 1    5   27    0 o  213.929   7.0812   3.6958   0.2428   3.6958   0.2428   3.6958   0.2428  213.929   7.0812  213.929   7.0812 0.000000 0.000000 
1 1 1    5   27    1 o  364.085   4.8753   10.661   0.2852   11.025   0.4016   10.290   0.4052  370.099   6.7528  357.523   7.0527 12.57587 9.764248 
1 1 1    5   27    2 o  562.384   4.6798   25.435   0.4229   25.584   0.6089   25.296   0.5878  563.761   6.7216  560.613   6.5252 3.147339 9.367892 
1 1 1    5   27    3 o  291.747   5.0091   6.8469   0.2348   6.9516   0.3310   6.7409   0.3332  293.807   7.0116  289.304   7.1671 4.503021 10.02643 
1 1 1    5   27    4 o  153.014   6.6298   1.8857   0.1630   1.9521   0.2420   1.8305   0.2206  155.172   9.7546  150.319   9.1752 4.853180 13.39169 
1 1 1    5   27    5 o  138.235   6.4064   1.5395   0.1423   1.4758   0.1978   1.6079   0.2049  134.846   9.1830  140.788   9.1056 -5.941925 12.93209 
1 1 1    5   27    6 o  121.798   6.7936   1.2003   0.1324   1.3111   0.1820   1.0756   0.1931  126.999   8.9763  114.682   10.596 12.31783 13.88709 
1 1 1    5   27    7 o  128.636   7.2428   1.3417   0.1491   1.2254   0.1979   1.4945   0.2268  122.371   10.154  135.136   10.529 -12.76478 14.62714 
1 1 1    5   27    8 o   82.744   9.8146   0.5662   0.1280   0.5518   0.1769   0.5820   0.1853   80.472   14.202   82.609   14.484 -2.136490 20.28508 
1 1 1    5   27    9 o  103.309   8.1478   0.8766   0.1342   0.8437   0.1791   0.9186   0.2025  100.341   11.307  104.371   12.309 -4.029785 16.71417 
1 1 1    5   27   10 o  129.898   7.6462   1.3892   0.1589   1.5660   0.2193   1.1936   0.2306  136.781   10.046  118.112   12.331 18.66933 15.90552 
1 1 1    5   27   11 o   70.502   12.209   0.4402   0.1333   0.5818   0.1779   0.2586   0.2014   79.983   14.368   52.908   18.824 27.07461 23.68070 
1 1 1    5   27   12 o   37.250   14.397   0.1036   0.1224   0.0571   0.1622   0.1652   0.1866   36.877   15.675   44.741   17.633 -7.864185 23.59251 
1 1 1    5   27   13 o   40.944   15.536   0.1540   0.1408   0.2856   0.1901  -0.0060   0.2096   51.037   18.277   35.977   16.401 15.05989 24.55654 
1 1 1    5   28    0 o   42.542   19.731   0.2154   0.1493   0.2154   0.1493   0.2154   0.1493   42.542   19.731   42.542   19.731 0.000000 0.000000 
1 1 1    5   28    1 o  264.651   4.9552   5.6342   0.2107   5.6739   0.3084   5.5995   0.2887  265.407   7.2300  263.697   6.8122 1.709320 9.933689 
1 1 1    5   28    2 o  330.825   6.4224   8.8122   0.3414   8.9071   0.4728   8.7088   0.4936  332.290   8.8545  328.496   9.3501 3.793884 12.87733 
1 1 1    5   28    3 o  393.608   5.2352   12.468   0.3311   12.049   0.4774   12.856   0.4597  386.595   7.6846  399.422   7.1620 -12.82697 10.50461 
1 1 1    5   28    4 o  222.535   5.1708   3.9861   0.1849   3.9100   0.2591   4.0649   0.2639  220.207   7.3227  224.527   7.3153 -4.319977 10.35068 
1 1 1    5   28    5 o  102.281   7.2174   0.8483   0.1179   0.8836   0.1656   0.8120   0.1678  103.972   10.036   99.516   10.658 4.455948 14.63979 
1 1 1    5   28    6 o   87.496   8.0991   0.6245   0.1126   0.7284   0.1556   0.5102   0.1632   94.115   10.462   77.881   13.527 16.23328 17.10097 
1 1 1    5   28    7 o  109.860   7.7402   0.9828   0.1358   1.1037   0.1864   0.8463   0.1982  115.929   10.107  100.784   12.503 15.14503 16.07766 
1 1 1    5   28    8 o   42.916   14.480   0.1462   0.1184   0.1572   0.1682   0.1355   0.1668   46.734   17.127   45.027   16.950 1.706398 24.09648 
1 1 1    5   28    9 o  131.350   7.4652   1.4134   0.1569   1.5094   0.2148   1.3037   0.2297  134.745   9.9932  124.436   11.624 10.30933 15.32907 
1 1 1    5   28   10 o   68.476   12.377   0.4110   0.1312   0.5083   0.1759   0.2890   0.1970   74.948   15.123   56.082   18.671 18.86535 24.02739 
1 1 1    5   28   11 o   85.286   11.505   0.6369   0.1537   0.5727   0.1980   0.7343   0.2437   77.668   16.380   86.864   18.045 -9.195381 24.37026 
1 1 1    5   28   12 o   92.368   9.9243   0.7421   0.1450   0.8880   0.1984   0.5747   0.2124   98.770   12.801   75.008   17.878 23.76276 21.98829 
1 1 1    5   28   13 o   71.385   14.309   0.5091   0.1584   0.4339   0.2084   0.6121   0.2439   60.357   19.140   70.749   20.358 -10.39186 27.94259 
1 1 1    5   29    0 o  397.953   9.5360   12.815   0.6090   12.815   0.6090   12.815   0.6090  397.953   9.5360  397.953   9.5360 0.000000 0.000000 
1 1 1    5   29    1 o  492.732   5.2050   19.538   0.4121   19.555   0.6051   19.525   0.5629  492.483   7.6455  492.218   7.1165 0.2651672 10.44497 
1 1 1    5   29    2 o  147.551   7.0682   1.7548   0.1676   1.9604   0.2459   1.5765   0.2290  155.417   9.8992  139.237   10.307 16.17972 14.29116 
1 1 1    5   29    3 o  141.709   6.0101   1.6176   0.1369   1.4427   0.1905   1.8042   0.1968  133.331   8.9424  149.270   8.2349 -15.93901 12.15653 
1 1 1    5   29    4 o   81.168   8.4291   0.5381   0.1083   0.5873   0.1543   0.4903   0.1521   84.241   11.717   76.602   12.812 7.638924 17.36174 
1 1 1    5   29    5 o  108.855   6.9956   0.9608   0.1217   0.9893   0.1701   0.9308   0.1743  110.011   9.7199  106.574   10.306 3.437561 14.16658 
1 1 1    5   29    6 o   90.756   8.0837   0.6727   0.1167   0.7348   0.1630   0.6076   0.1670   94.270   10.964   85.205   12.578 9.064865 16.68613 
1 1 1    5   29    7 o  151.097   6.5639   1.8487   0.1594   1.9907   0.2234   1.7016   0.2274  156.029   8.9485  143.932   9.8920 12.09642 13.33897 
1 1 1    5   29    8 o   87.134   9.5083   0.6307   0.1310   0.4376   0.1853   0.8236   0.1852   70.100   16.687   98.873   11.894 -28.77306 20.49205 
1 1 1    5   29    9 o   49.763   14.682   0.2188   0.1255   0.1495   0.1650   0.3140   0.1932   45.045   16.875   58.720   18.406 -13.67492 24.97097 
1 1 1    5   29   10 o   42.643   15.102   0.1500   0.1295   0.4939   0.1855  -0.1764   0.1808   72.914   16.249   29.728   14.097 43.18531 21.51191 
1 1 1    5   29   11 o   58.525   13.499   0.3148   0.1244   0.3341   0.1707   0.2928   0.1816   58.574   17.082   54.877   17.911 3.696735 24.75045 
1 1 1    5   29   12 o   39.071   14.789   0.1276   0.1274  -0.1312   0.1719   0.4434   0.1898   29.198   13.816   65.142   17.682 -35.94492 22.43932 
1 1 1    5   30    0 f  164.714   9.3836   2.2159   0.2465   2.2159   0.2465   2.2159   0.2465  164.714   9.3836  164.714   9.3836 0.000000 0.000000 
1 1 1    5   30    1 o  377.150   5.2395   11.452   0.3176   11.608   0.4790   11.330   0.4242  379.229   7.8593  374.826   7.0423 4.402527 10.55288 
1 1 1    5   30    2 o  263.688   5.1808   5.5987   0.2195   5.4242   0.2969   5.8092   0.3261  259.301   7.1245  268.279   7.5642 -8.977936 10.39115 
1 1 1    5   30    3 o  165.897   5.5787   2.2175   0.1487   1.9412   0.2098   2.4966   0.2109  154.713   8.4702  175.837   7.4628 -21.12444 11.28887 
1 1 1    5   30    4 o   58.889   11.370   0.2917   0.1037   0.2251   0.1475   0.3568   0.1458   52.151   16.038   64.712   14.396 -12.56100 21.55100 
1 1 1    5   30    5 o  197.257   5.4111   3.1384   0.1715   3.0996   0.2421   3.1776   0.2431  195.649   7.6992  198.109   7.6356 -2.460358 10.84348 
1 1 1    5   30    6 o  156.281   6.1259   1.9749   0.1538   1.8977   0.2126   2.0597   0.2229  152.467   8.7124  158.848   8.7674 -6.380875 12.36013 
1 1 1    5   30    7 o   55.768   13.613   0.2701   0.1209   0.3146   0.1636   0.2165   0.1795   59.799   16.493   51.732   17.819 8.066181 24.28037 
1 1 1    5   30    8 o   27.176   12.330  -0.0583   0.1167   0.0197   0.1763  -0.1192   0.1557   38.026   16.255   29.440   13.677 8.586535 21.24381 
1 1 1    5   30    9 o   47.859   14.783   0.2021   0.1252   0.2459   0.1686   0.1484   0.1867   52.539   17.266   45.927   17.773 6.612682 24.77897 
1 1 1    5   30   10 o   62.491   13.616   0.3529   0.1329   0.5345   0.1965   0.1998   0.1804   75.483   16.644   48.474   17.740 27.00842 24.32521 
1 1 1    5   30   11 o   33.725   14.069   0.0479   0.1269   0.2721   0.1834  -0.1580   0.1757   52.849   18.015   29.253   13.879 23.59613 22.74168 
1 1 1    5   30   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   31    0 o  379.903   7.0915   11.670   0.4326   11.670   0.4326   11.670   0.4326  379.903   7.0915  379.903   7.0915 0.000000 0.000000 
1 1 1    5   31    1 o   69.860   9.7833   0.4032   0.1068   0.4012   0.1587   0.4048   0.1444   68.687   14.817   69.249   13.461 -0.5627670 20.01840 
1 1 1    5   31    2 o  168.805   5.4830   2.2966   0.1487   2.2037   0.2147   2.3824   0.2062  165.057   8.0943  171.703   7.4748 -6.646301 11.01776 
1 1 1    5   31    3 o  119.195   7.2131   1.1525   0.1375   1.1713   0.2042   1.1370   0.1860  119.480   10.750  117.888   9.9110 1.591904 14.62170 
1 1 1    5   31    4 o  213.332   5.4560   3.6715   0.1870   3.5501   0.2592   3.8032   0.2701  209.361   7.7052  216.682   7.7582 -7.321259 10.93428 
1 1 1    5   31    5 o  111.109   7.6882   1.0062   0.1364   0.9482   0.1943   1.0626   0.1916  106.901   11.490  113.478   10.631 -6.577148 15.65431 
1 1 1    5   31    6 o   86.021   9.7198   0.6134   0.1320   0.6004   0.1951   0.6244   0.1793   83.367   15.119   85.640   13.471 -2.273697 20.25034 
1 1 1    5   31    7 o  199.452   6.5323   3.2325   0.2094   3.3766   0.2834   3.0594   0.3107  202.980   8.6886  192.313   10.087 10.66748 13.31339 
1 1 1    5   31    8 o  167.911   7.3922   2.3068   0.1995   2.2314   0.2670   2.4020   0.3000  163.531   10.213  169.130   11.099 -5.598450 15.08310 
1 1 1    5   31    9 o   57.016   14.089   0.2927   0.1283   0.3636   0.1799   0.2193   0.1832   62.413   17.323   50.587   17.957 11.82642 24.95115 
1 1 1    5   31   10 f   79.318   11.295   0.5472   0.1399   0.5323   0.1962   0.5627   0.1996   75.031   16.700   77.295   16.565 -2.264488 23.52233 
1 1 1    5   31   11 o   67.887   13.166   0.4258   0.1385   0.5426   0.1883   0.2884   0.2043   74.502   16.188   53.332   18.962 21.17031 24.93246 
1 1 1    5   32    0 o  201.108   7.3391   3.2875   0.2365   3.2875   0.2365   3.2875   0.2365  201.108   7.3391  201.108   7.3391 0.000000 0.000000 
1 1 1    5   32    1 o  140.463   6.6064   1.5937   0.1491   1.7790   0.2154   1.4232   0.2067  147.777   9.1148  131.964   9.8150 15.81279 13.39455 
1 1 1    5   32    2 o   77.445   8.4126   0.4919   0.1030   0.4135   0.1429   0.5768   0.1486   69.866   13.211   83.287   11.406 -13.42095 17.45343 
1 1 1    5   32    3 o   46.430   13.771   0.1808   0.1101   0.1987   0.1568   0.1635   0.1547   49.873   16.662   46.803   16.516 3.070328 23.46104 
1 1 1    5   32    4 o  157.618   5.9412   2.0080   0.1505   2.2997   0.2253   1.7731   0.2022  168.196   8.3357  147.400   8.5734 20.79555 11.95772 
1 1 1    5   32    5 o   81.397   9.7244   0.5497   0.1247   0.5689   0.1755   0.5301   0.1772   81.571   13.882   78.444   14.595 3.126846 20.14262 
1 1 1    5   32    6 o   49.186   14.010   0.2093   0.1161   0.3386   0.1668   0.0879   0.1616   61.790   16.494   41.080   16.341 20.71018 23.21790 
1 1 1    5   32    7 o  142.876   7.2698   1.6700   0.1664   1.4846   0.2222   1.9066   0.2509  133.414   10.448  151.314   10.383 -17.90065 14.72995 
1 1 1    5   32    8 o   50.733   14.208   0.2285   0.1204   0.0693   0.1646   0.4121   0.1767   39.533   16.213   67.213   16.485 -27.67990 23.12192 
1 1 1    5   32    9 o   60.652   14.536   0.3340   0.1398   0.4957   0.1862   0.1248   0.2118   73.298   16.235   45.582   18.506 27.71536 24.61740 
1 1 1    5   32   10 f   50.176   14.873   0.2346   0.1285   0.3961   0.1772   0.0553   0.1866   63.896   16.970   39.241   16.750 24.65444 23.84374 
1 1 1    5   33    0 o   55.601   16.980   0.3191   0.1325   0.3191   0.1325   0.3191   0.1325   55.601   16.980   55.601   16.980 0.000000 0.000000 
1 1 1    5   33    1 o  221.549   5.4950   3.9620   0.1956   4.2336   0.2880   3.7292   0.2666  228.476   7.8438  214.462   7.7355 14.01430 11.01648 
1 1 1    5   33    2 o  121.542   6.4013   1.1980   0.1246   1.0941   0.1705   1.3172   0.1825  115.538   9.2600  126.901   9.0085 -11.36339 12.91903 
1 1 1    5   33    3 o  141.271   7.3367   1.6232   0.1660   1.2500   0.2200   2.1161   0.2529  122.867   11.269  160.618   9.8444 -37.75137 14.96334 
1 1 1    5   33    4 o   45.779   13.598   0.1776   0.1073   0.1257   0.1481   0.2350   0.1557   43.009   16.014   52.659   16.529 -9.649551 23.01417 
1 1 1    5   33    5 o   49.788   13.823   0.2144   0.1145   0.0503   0.1531   0.4226   0.1725   37.928   15.606   69.273   15.838 -31.34522 22.23505 
1 1 1    5   33    6 o   61.885   12.515   0.3311   0.1202   0.3340   0.1727   0.3283   0.1673   61.126   16.979   60.650   16.657 0.4759026 23.78532 
1 1 1    5   33    7 f   72.289   11.071   0.4448   0.1245   0.4791   0.1720   0.4070   0.1804   73.510   15.069   67.026   16.788 6.484619 22.55930 
1 1 1    5   33    8 o   40.208   14.182   0.1280   0.1141   0.0274   0.1585   0.2361   0.1643   36.404   15.485   51.720   17.045 -15.31565 23.02825 
1 1 1    5   33    9 o   88.381   10.307   0.6673   0.1436   0.8127   0.2095   0.5383   0.1973   95.353   14.095   75.774   16.659 19.57850 21.82167 
1 1 1    5   34    0 o  166.993   7.8814   2.2881   0.2104   2.2881   0.2104   2.2881   0.2104  166.993   7.8814  166.993   7.8814 0.000000 0.000000 
1 1 1    5   34    1 o  240.514   5.6935   4.6752   0.2201   4.6902   0.3099   4.6600   0.3125  240.206   8.0280  239.400   8.1240 0.8061218 11.42137 
1 1 1    5   34    2 o  109.667   6.6975   0.9781   0.1175   1.1012   0.1695   0.8645   0.1629  115.798   9.1851  102.287   10.041 13.51050 13.60849 
1 1 1    5   34    3 o   87.971   8.5831   0.6369   0.1198   0.6873   0.1789   0.5960   0.1613   90.214   12.694   84.030   12.307 6.184395 17.68066 
1 1 1    5   34    4 o   57.899   12.012   0.2876   0.1081   0.4156   0.1599   0.1798   0.1467   69.029   14.855   47.297   16.115 21.73207 21.91696 
1 1 1    5   34    5 o   99.701   8.6217   0.8194   0.1368   0.8430   0.2159   0.8035   0.1768   99.210   13.924   97.792   11.467 1.417793 18.03839 
1 1 1    5   34    6 o   52.367   14.679   0.2409   0.1285   0.2266   0.2003   0.2509   0.1675   52.791   18.773   53.732   17.175 -0.9405060 25.44437 
1 1 1    5   34    7 o   54.587   13.910   0.2643   0.1224   0.4896   0.1879   0.0984   0.1612   73.616   16.314   41.262   16.351 32.35417 23.09809 
1 1 1    5   34    8 o   53.745   14.908   0.2622   0.1333   0.0052   0.1992   0.4706   0.1793   38.661   16.900   71.605   15.989 -32.94379 23.26519 
1 1 1    5   35    0 f  179.509   9.3989   2.6728   0.2694   2.6728   0.2694   2.6728   0.2694  179.509   9.3989  179.509   9.3989 0.000000 0.000000 
1 1 1    5   35    1 f  166.474   6.3493   2.2448   0.1699   2.1366   0.2342   2.3648   0.2467  161.503   9.0597  169.930   9.0684 -8.427109 12.81850 
1 1 1    5   35    2 o   95.628   8.6633   0.7521   0.1317   0.6429   0.1909   0.8512   0.1819   86.658   14.199  100.977   11.411 -14.31908 18.21535 
1 1 1    5   35    3 f   77.074   9.1202   0.4924   0.1108   0.4397   0.1563   0.5456   0.1571   71.305   14.136   80.147   12.611 -8.842369 18.94345 
1 1 1    5   35    4 o   67.109   11.111   0.3814   0.1156   0.5234   0.1678   0.2530   0.1596   77.914   13.910   54.092   16.691 23.82199 21.72755 
1 1 1    5   35    5 o   53.024   13.126   0.2451   0.1112   0.2095   0.1598   0.2786   0.1550   50.118   16.820   56.189   16.244 -6.070751 23.38299 
1 1 1    5   35    6 o  123.963   7.6697   1.2617   0.1520   1.2274   0.2159   1.2955   0.2142  120.791   11.250  124.323   10.828 -3.531853 15.61438 
1 1 1    5   35    7 o   49.533   14.191   0.2183   0.1188   0.1839   0.1666   0.2538   0.1693   47.515   17.098   53.272   17.293 -5.756817 24.31834 
1 1 1    5   36    0 o  236.679   9.4772   4.6461   0.3591   4.6461   0.3591   4.6461   0.3591  236.679   9.4772  236.679   9.4772 0.000000 0.000000 
1 1 1    5   36    1 o  233.993   5.6584   4.4292   0.2128   4.3625   0.2869   4.5106   0.3171  231.558   7.7110  235.188   8.3908 -3.630066 11.39583 
1 1 1    5   36    2 o  128.855   7.2040   1.3533   0.1486   1.1015   0.2050   1.6321   0.2157  115.003   11.234  140.801   9.5887 -25.79838 14.77010 
1 1 1    5   36    3 o  106.957   7.6022   0.9361   0.1298   1.1489   0.1885   0.7441   0.1791  117.791   10.053   93.925   12.148 23.86574 15.76816 
1 1 1    5   36    4 o  119.398   7.4604   1.1663   0.1424   1.0962   0.2006   1.2374   0.2022  114.533   11.037  121.993   10.416 -7.459412 15.17546 
1 1 1    5   36    5 f  135.404   7.3169   1.5008   0.1586   1.5407   0.2274   1.4629   0.2214  135.900   10.492  132.407   10.491 3.492874 14.83742 
1 1 1    5   36    6 o  148.296   19.061   2.0161   0.4437   1.2678   0.5536   3.3611   0.7421  106.259   30.696  183.046   25.957 -76.78782 40.19982 
1 1 1    5   37    0 o  156.592   11.893   2.1017   0.2953   2.1017   0.2953   2.1017   0.2953  156.592   11.893  156.592   11.893 0.000000 0.000000 
1 1 1    5   37    1 o   89.402   9.4553   0.6624   0.1338   0.7285   0.1988   0.6078   0.1808   92.300   13.831   84.143   13.857 8.156845 19.57784 
1 1 1    5   37    2 o   42.386   14.407   0.1432   0.1173   0.1894   0.1747   0.1053   0.1582   49.249   17.530   42.005   16.331 7.244503 23.95853 
1 1 1    5   37    3 o  110.692   7.6235   1.0042   0.1348   0.9893   0.1904   1.0193   0.1908  108.701   11.052  110.413   10.898 -1.711746 15.52145 
1 1 1    5   37    4 o   72.323   15.575   0.4654   0.1757   0.4993   0.2547   0.4346   0.2426   73.005   20.738   68.423   20.471 4.581871 29.13987 
1 1 1    5   38    0 o   30.343   21.606  -0.3645   0.4603  -0.3645   0.4603  -0.3645   0.4603   30.343   21.606   30.343   21.606 0.000000 0.000000 
1 1 1    5   38    1 o  127.482   31.803   1.7201   0.6494   1.7201   0.6494   0.0000   0.0000  127.482   31.803  ?   ?  0.000000 31.80300 
1 1 1    6    1    0 o  427.993   4.7791   14.725   0.3286   14.725   0.3286   14.725   0.3286  427.993   4.7791  427.993   4.7791 0.000000 0.000000 
1 1 1    6    1    1 o  632.498   3.5270   32.146   0.3585   32.830   0.5107   31.482   0.5033  639.170   4.9723  625.912   5.0040 13.25812 7.054349 
1 1 1    6    1    2 o  879.231   3.4693   62.117   0.4902   61.690   0.6901   62.552   0.6964  876.178   4.9014  882.276   4.9115 -6.098389 6.938763 
1 1 1    6    1    3 o  704.718   3.7333   39.906   0.4228   39.792   0.5957   40.023   0.6001  703.679   5.2682  705.719   5.2915 -2.039734 7.466856 
1 1 1    6    1    4 o  828.685   3.9308   55.182   0.5235   55.443   0.7477   54.932   0.7331  830.602   5.6015  826.765   5.5180 3.837341 7.862869 
1 1 1    6    1    5 o  358.455   3.4537   10.325   0.1989   10.444   0.2830   10.209   0.2797  360.498   4.8851  356.413   4.8838 4.085754 6.907670 
1 1 1    6    1    6 o  278.839   3.7845   6.2487   0.1696   5.9559   0.2489   6.5023   0.2317  272.190   5.6904  284.416   5.0688 -12.22546 7.620640 
1 1 1    6    1    7 o  530.238   4.4924   22.604   0.3828   22.724   0.5215   22.463   0.5637  531.520   6.1053  528.401   6.6383 3.119629 9.018913 
1 1 1    6    1    8 o  331.044   4.3433   8.8106   0.2311   8.6944   0.3370   8.9137   0.3174  328.744   6.3791  332.892   5.9334 -4.148193 8.711959 
1 1 1    6    1    9 o  321.289   4.1721   8.2984   0.2154   8.1724   0.3040   8.4254   0.3053  318.758   5.9346  323.657   5.8696 -4.899445 8.346931 
1 1 1    6    1   10 o   83.803   7.2732   0.5694   0.0970   0.6089   0.1333   0.5250   0.1414   86.379   9.7716   79.894   11.331 6.484528 14.96237 
1 1 1    6    1   11 o  236.988   5.3195   4.5175   0.2026   4.6404   0.3007   4.4154   0.2741  240.043   7.7961  234.186   7.2839 5.857590 10.66933 
1 1 1    6    1   12 o   65.203   9.5520   0.3504   0.0971   0.4252   0.1398   0.2807   0.1350   71.408   12.647   57.675   14.564 13.73239 19.28840 
1 1 1    6    1   13 o   30.651   12.889   0.0107   0.1078  -0.0669   0.1558   0.0819   0.1492   32.379   14.506   40.404   15.817 -8.024384 21.46224 
1 1 1    6    1   14 o   54.902   15.305   0.2587   0.1401   0.3496   0.1898   0.1498   0.2077   63.434   17.858   49.088   18.811 14.34573 25.93767 
1 1 1    6    1   15 o   52.801   15.817   0.2467   0.1448   0.4560   0.2354   0.1195   0.1835   69.847   19.971   44.338   17.485 25.50912 26.54391 
1 1 1    6    1   16 o   72.000   12.408   0.4668   0.1384   0.3065   0.2041   0.6031   0.1882   55.329   19.006   80.057   15.186 -24.72767 24.32801 
1 1 1    6    1   17 o  109.102   8.9449   1.0693   0.1554   1.1168   0.2265   1.0269   0.2137  104.385   13.844  100.462   13.587 3.923920 19.39779 
1 1 1    6    1   18 o   26.838   12.663   0.0183   0.1425   0.0167   0.2372   0.0193   0.1782   29.534   14.502   28.158   13.527 1.375666 19.83111 
1 1 1    6    1   19 o   24.540   11.963   0.0610   0.1530  -0.3283   0.2459   0.3070   0.1955   21.362   10.954   30.547   14.536 -9.184828 18.20119 
1 1 1    6    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2    0 f  739.468   4.7079   43.944   0.5594   43.944   0.5594   43.944   0.5594  739.468   4.7079  739.468   4.7079 0.000000 0.000000 
1 1 1    6    2    1 o  513.990   3.2046   21.228   0.2647   21.406   0.3750   21.052   0.3737  516.120   4.5214  511.842   4.5428 4.278717 6.409369 
1 1 1    6    2    2 o  267.791   3.6299   5.7624   0.1562   6.0006   0.2226   5.5312   0.2193  273.263   5.0689  262.355   5.2010 10.90775 7.262526 
1 1 1    6    2    3 o  611.552   3.5153   30.052   0.3455   30.043   0.4875   30.062   0.4896  611.435   4.9616  611.631   4.9814 -0.1959839 7.030784 
1 1 1    6    2    4 o  299.756   3.7537   7.2203   0.1808   7.1679   0.2500   7.2777   0.2619  298.655   5.2085  300.931   5.4150 -2.276459 7.513353 
1 1 1    6    2    5 o   67.209   4.4216   0.3646   0.0475   0.3855   0.0681   0.3448   0.0662   68.971   6.2120   65.184   6.4068 3.787460 8.923938 
1 1 1    6    2    6 o  368.038   3.9592   10.886   0.2342   11.130   0.3329   10.648   0.3294  372.077   5.5682  363.940   5.6322 8.136963 7.920010 
1 1 1    6    2    7 o  218.911   4.6670   3.8530   0.1642   3.8190   0.2237   3.8927   0.2418  217.882   6.3882  219.954   6.8395 -2.071518 9.358812 
1 1 1    6    2    8 o  355.429   4.2499   10.156   0.2427   9.6207   0.3538   10.632   0.3337  345.821   6.3659  363.588   5.7109 -17.76630 8.552172 
1 1 1    6    2    9 o  583.816   4.2299   27.400   0.3968   27.969   0.5579   26.818   0.5646  589.702   5.8873  577.420   6.0847 12.28168 8.466595 
1 1 1    6    2   10 o  465.263   4.7415   17.405   0.3545   17.473   0.4936   17.332   0.5094  466.028   6.5916  464.119   6.8303 1.908722 9.492243 
1 1 1    6    2   11 o  262.638   5.2978   5.5483   0.2236   5.2943   0.3284   5.7678   0.3053  256.383   7.9710  267.670   7.0973 -11.28629 10.67278 
1 1 1    6    2   12 o  133.190   6.4742   1.4286   0.1386   1.6000   0.2071   1.2897   0.1864  140.492   9.2253  126.064   9.2682 14.42725 13.07692 
1 1 1    6    2   13 o  100.135   9.0866   0.8180   0.1446   0.8622   0.2176   0.7830   0.1936  101.911   13.627   97.247   12.690 4.663506 18.62049 
1 1 1    6    2   14 o   78.735   12.144   0.5212   0.1487   0.5787   0.2029   0.4543   0.2186   81.894   15.991   71.824   18.741 10.07003 24.63567 
1 1 1    6    2   15 o  135.242   8.5717   1.5107   0.1853   1.1049   0.2822   1.8186   0.2458  111.696   16.192  147.495   10.437 -35.79893 19.26390 
1 1 1    6    2   16 o   62.814   14.354   0.3715   0.1417   0.3218   0.2059   0.4162   0.1953   56.222   19.093   63.974   18.156 -7.751984 26.34720 
1 1 1    6    2   17 o   30.607   13.477   0.0367   0.1287   0.3219   0.1974  -0.1740   0.1697   49.352   18.467   26.062   12.682 23.28953 22.40217 
1 1 1    6    2   18 o   31.581   14.408   0.1313   0.1622   0.3695   0.2964   0.0294   0.1937   36.502   17.511   28.703   13.868 7.798296 22.33728 
1 1 1    6    2   19 o   21.761   10.753  -0.0338   0.1375   0.0296   0.2023  -0.0882   0.1874   24.385   12.208   22.309   11.246 2.075073 16.59800 
1 1 1    6    2   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3    0 o   74.504   4.9549   0.4519   0.0587   0.4519   0.0587   0.4519   0.0587   74.504   4.9549   74.504   4.9549 0.000000 0.000000 
1 1 1    6    3    1 f  1320.25   4.2007  140.065   0.8912  139.969   1.2912  140.152   1.2316  1319.73   6.0884  1320.61   5.8036 -0.8720703 8.411360 
1 1 1    6    3    2 o  1248.77   4.2550  125.310   0.8539  126.184   1.2134  124.452   1.2018  1253.06   6.0256  1244.43   6.0099 8.631470 8.510396 
1 1 1    6    3    3 o  459.013   3.5451   16.930   0.2615   16.863   0.3785   16.992   0.3617  458.080   5.1423  459.834   4.8943 -1.753601 7.099178 
1 1 1    6    3    4 o  125.448   3.8940   1.2646   0.0785   1.3158   0.1177   1.2235   0.1054  127.953   5.7220  123.390   5.3150 4.563606 7.809669 
1 1 1    6    3    5 o  619.500   3.7253   30.841   0.3709   30.503   0.5479   31.126   0.5038  616.046   5.5344  622.325   5.0379 -6.279297 7.483996 
1 1 1    6    3    6 o  298.971   3.9645   7.1842   0.1905   7.3412   0.2832   7.0545   0.2574  302.167   5.8330  296.221   5.4063 5.946289 7.953140 
1 1 1    6    3    7 o   56.079   7.0001   0.2570   0.0617   0.2602   0.0867   0.2536   0.0879   55.990   10.001   55.218   10.281 0.7726097 14.34315 
1 1 1    6    3    8 o  132.705   4.7659   1.4159   0.1016   1.5664   0.1493   1.2862   0.1387  139.533   6.6605  126.248   6.8629 13.28546 9.563582 
1 1 1    6    3    9 o  127.269   5.1281   1.3024   0.1049   1.2817   0.1493   1.3226   0.1474  125.986   7.4062  128.004   7.1939 -2.017372 10.32491 
1 1 1    6    3   10 o  231.800   5.1376   4.3207   0.1914   4.0828   0.2617   4.5943   0.2806  225.240   7.2293  238.928   7.3086 -13.68768 10.27999 
1 1 1    6    3   11 o  129.822   6.2629   1.3562   0.1307   1.4382   0.1944   1.2887   0.1765  133.263   9.1306  126.155   8.7600 7.108223 12.65331 
1 1 1    6    3   12 o  153.899   5.9958   1.9069   0.1483   2.0424   0.2152   1.7843   0.2046  158.894   8.4575  148.469   8.6139 10.42525 12.07183 
1 1 1    6    3   13 o  159.748   6.5940   2.0585   0.1693   1.8281   0.2377   2.2957   0.2411  149.849   9.9276  168.188   8.9534 -18.33900 13.36861 
1 1 1    6    3   14 o  173.582   7.4705   2.4442   0.2084   2.2082   0.2789   2.7425   0.3135  163.862   10.649  182.652   10.729 -18.78938 15.11694 
1 1 1    6    3   15 o  131.985   9.0803   1.4453   0.1914   1.4454   0.2781   1.4452   0.2639  129.543   13.561  130.005   12.795 -0.4623718 18.64486 
1 1 1    6    3   16 o   99.773   10.619   0.8696   0.1676   0.5749   0.2373   1.1635   0.2369   73.825   19.651  113.117   13.286 -39.29195 23.72097 
1 1 1    6    3   17 o   33.229   14.297   0.0758   0.1379  -0.0681   0.2087   0.1875   0.1838   31.496   14.996   40.867   16.982 -9.370121 22.65527 
1 1 1    6    3   18 o   30.386   13.982   0.1079   0.1572  -0.0374   0.2526   0.1996   0.2007   28.505   14.170   33.640   15.593 -5.135223 21.07012 
1 1 1    6    3   19 o   25.908   12.286   0.1106   0.1373   0.0969   0.1984   0.1232   0.1903   25.414   12.621   25.944   12.788 -0.5305328 17.96660 
1 1 1    6    4    0 o  372.069   4.8795   11.130   0.2916   11.130   0.2916   11.130   0.2916  372.069   4.8795  372.069   4.8795 0.000000 0.000000 
1 1 1    6    4    1 o  1994.96   5.8657  319.832   1.8805  320.941   2.6720  318.742   2.6470  1998.25   8.3209  1991.40   8.2715 6.853882 11.73265 
1 1 1    6    4    2 o  1058.85   3.7163   90.091   0.6324   89.005   0.8854   91.222   0.9034  1052.42   5.2355  1065.44   5.2765 -13.02429 7.433152 
1 1 1    6    4    3 o  586.866   4.0453   27.676   0.3815   27.662   0.4993   27.695   0.5914  586.703   5.2953  587.031   6.2696 -0.3275757 8.206594 
1 1 1    6    4    4 o  320.012   3.7464   8.2292   0.1927   8.2746   0.2598   8.1738   0.2871  320.880   5.0390  318.912   5.6028 1.968231 7.535421 
1 1 1    6    4    5 o  657.645   3.7861   34.757   0.4001   34.824   0.5429   34.678   0.5920  658.226   5.1326  656.824   5.6086 1.401611 7.602610 
1 1 1    6    4    6 o  359.873   3.8920   10.410   0.2251   10.280   0.3103   10.554   0.3269  357.562   5.4011  362.290   5.6154 -4.728088 7.791311 
1 1 1    6    4    7 o  411.226   4.1595   13.594   0.2749   13.407   0.3823   13.796   0.3955  408.273   5.8274  414.147   5.9421 -5.873535 8.322705 
1 1 1    6    4    8 o  718.273   4.3509   41.475   0.5022   41.236   0.6944   41.738   0.7272  716.024   6.0349  720.337   6.2820 -4.312378 8.711143 
1 1 1    6    4    9 o  282.137   4.4519   6.3994   0.2018   6.4537   0.2750   6.3359   0.2972  283.268   6.0409  280.643   6.5901 2.625397 8.939903 
1 1 1    6    4   10 o  209.529   5.2099   3.5304   0.1754   3.7326   0.2439   3.3136   0.2525  215.370   7.0458  202.894   7.7458 12.47684 10.47096 
1 1 1    6    4   11 o  410.887   4.8068   13.577   0.3174   13.497   0.4571   13.653   0.4410  409.458   6.9470  411.854   6.6637 -2.396179 9.626340 
1 1 1    6    4   12 f  243.759   5.3350   4.7820   0.2090   4.3936   0.2945   5.1762   0.2966  233.430   7.8496  253.430   7.2840 -19.99974 10.70857 
1 1 1    6    4   13 o  172.902   6.3439   2.4112   0.1763   2.4911   0.2528   2.3355   0.2459  175.180   9.0095  169.600   9.0562 5.580612 12.77440 
1 1 1    6    4   14 o  143.836   8.1302   1.6874   0.1872   1.4098   0.2496   2.0440   0.2829  130.244   12.062  157.319   11.264 -27.07536 16.50341 
1 1 1    6    4   15 o   74.172   13.170   0.4808   0.1512   0.2550   0.2366   0.6367   0.1966   55.236   20.302   84.702   14.995 -29.46593 25.23931 
1 1 1    6    4   16 o   26.080   12.146  -0.0824   0.1240  -0.2641   0.2013   0.0288   0.1574   28.521   13.863   34.879   15.139 -6.358419 20.52787 
1 1 1    6    4   17 o   38.329   15.227   0.1569   0.1402   0.0638   0.1993   0.2481   0.1972   35.089   15.994   43.795   17.828 -8.705883 23.95127 
1 1 1    6    4   18 o   30.898   14.037   0.1254   0.1519   0.1495   0.2257   0.1055   0.2053   31.692   15.224   30.480   14.610 1.212345 21.10032 
1 1 1    6    4   19 o   28.268   13.071   0.1766   0.1398  -0.0855   0.2062   0.3996   0.1902   22.599   11.440   33.516   15.407 -10.91718 19.18979 
1 1 1    6    5    0 o  1048.39   5.7672   88.330   0.9716   88.330   0.9716   88.330   0.9716  1048.39   5.7672  1048.39   5.7672 0.000000 0.000000 
1 1 1    6    5    1 o  1107.85   4.1598   98.624   0.7406   98.009   1.0408   99.254   1.0540  1104.34   5.8647  1111.34   5.9017 -6.996094 8.320150 
1 1 1    6    5    2 o  303.034   3.9730   7.3790   0.1935   7.3946   0.3068   7.3687   0.2493  303.334   6.2948  302.814   5.1225 0.5202637 8.115649 
1 1 1    6    5    3 o  174.526   3.6141   2.4476   0.1014   2.3525   0.1419   2.5465   0.1448  171.096   5.1623  178.010   5.0616 -6.913788 7.229799 
1 1 1    6    5    4 o  150.859   3.8078   1.8289   0.0923   1.7776   0.1315   1.8786   0.1296  148.719   5.5036  152.890   5.2744 -4.170715 7.622869 
1 1 1    6    5    5 o  254.880   3.5941   5.2208   0.1472   5.3459   0.2092   5.0980   0.2072  257.892   5.0473  251.840   5.1201 6.051575 7.189615 
1 1 1    6    5    6 f  171.689   4.2776   2.3696   0.1180   2.3127   0.1642   2.4303   0.1697  169.577   6.0273  173.834   6.0745 -4.256332 8.557355 
1 1 1    6    5    7 o  214.860   4.3330   3.7113   0.1496   3.7733   0.2108   3.6483   0.2123  216.595   6.0570  212.972   6.2045 3.622589 8.670814 
1 1 1    6    5    8 o  103.382   5.4007   0.8618   0.0894   0.9205   0.1310   0.8105   0.1224  106.673   7.6916  100.067   7.6681 6.605652 10.86099 
1 1 1    6    5    9 f  290.480   4.2778   6.7830   0.1997   6.5919   0.2810   6.9779   0.2838  286.286   6.1087  294.554   5.9953 -8.267822 8.559203 
1 1 1    6    5   10 o  322.438   4.7117   8.3593   0.2441   8.4285   0.3481   8.2922   0.3425  323.658   6.6919  321.035   6.6395 2.622833 9.426811 
1 1 1    6    5   11 o  627.839   4.7774   31.701   0.4820   31.259   0.6960   32.109   0.6682  623.128   6.9503  631.602   6.5832 -8.474365 9.573169 
1 1 1    6    5   12 o  164.631   5.9311   2.1823   0.1569   2.4318   0.2278   1.9568   0.2165  173.626   8.1629  155.469   8.7001 18.15680 11.92993 
1 1 1    6    5   13 o  184.502   6.3112   2.7460   0.1871   2.7187   0.2694   2.7715   0.2601  183.185   9.1520  185.020   8.7480 -1.834610 12.66043 
1 1 1    6    5   14 f  129.172   9.1057   1.3684   0.1878   1.5736   0.2710   1.1787   0.2605  137.421   12.404  118.190   13.989 19.23139 18.69592 
1 1 1    6    5   15 o  186.607   7.5027   2.8571   0.2250   2.4129   0.3215   3.2835   0.3150  168.471   11.952  198.547   9.8717 -30.07558 15.50199 
1 1 1    6    5   16 o   24.521   11.624  -0.1150   0.1227  -0.0589   0.1752  -0.1691   0.1720   32.247   14.810   28.146   13.459 4.100231 20.01225 
1 1 1    6    5   17 o   98.600   12.412   0.9848   0.1923   1.2159   0.2548   0.6789   0.2932  103.472   15.827   61.232   22.584 42.23934 27.57741 
1 1 1    6    5   18 o   33.581   15.013   0.1944   0.1659  -0.0097   0.2263   0.4318   0.2441   27.999   13.827   39.247   17.816 -11.24817 22.55273 
1 1 1    6    5   19 o   38.634   15.535   0.3878   0.1477   0.3707   0.2109   0.4042   0.2069   30.699   14.739   31.896   15.112 -1.196434 21.10980 
1 1 1    6    6    0 o  1157.32   5.8515  107.638   1.0882  107.638   1.0882  107.638   1.0882  1157.32   5.8515  1157.32   5.8515 0.000000 0.000000 
1 1 1    6    6    1 o  355.829   3.8659   10.174   0.2211   10.400   0.3311   9.9922   0.2969  359.746   5.7272  352.622   5.2400 7.123566 7.762661 
1 1 1    6    6    2 o  227.691   3.3309   4.1658   0.1219   4.1570   0.1725   4.1747   0.1722  227.441   4.7209  227.925   4.7006 -0.4843445 6.661989 
1 1 1    6    6    3 f  440.218   3.6742   15.573   0.2599   15.455   0.3737   15.682   0.3618  438.538   5.3025  441.747   5.0963 -3.209656 7.354504 
1 1 1    6    6    4 o  729.518   3.8152   42.768   0.4473   41.607   0.6291   43.955   0.6359  719.487   5.4415  739.513   5.3513 -20.02612 7.631964 
1 1 1    6    6    5 o  444.906   3.9285   15.909   0.2809   16.062   0.3972   15.755   0.3972  446.985   5.5295  442.691   5.5840 4.294189 7.858521 
1 1 1    6    6    6 o  246.561   4.1736   4.8869   0.1654   4.8182   0.2326   4.9571   0.2352  244.766   5.9131  248.268   5.8944 -3.502243 8.349182 
1 1 1    6    6    7 o  298.409   4.0804   7.1581   0.1957   7.0577   0.2776   7.2572   0.2758  296.240   5.8322  300.404   5.7133 -4.163757 8.164336 
1 1 1    6    6    8 o  493.329   4.2812   19.564   0.3394   19.501   0.4752   19.630   0.4849  492.422   6.0053  494.036   6.1078 -1.613556 8.565549 
1 1 1    6    6    9 o  294.340   4.5342   6.9648   0.2145   6.7198   0.3049   7.2047   0.3017  289.030   6.5655  299.292   6.2727 -10.26266 9.080337 
1 1 1    6    6   10 o  681.798   4.8201   37.377   0.5281   36.371   0.7764   38.243   0.7204  672.269   7.1867  689.449   6.5026 -17.17999 9.691907 
1 1 1    6    6   11 o  274.004   5.6528   6.0405   0.2489   5.4934   0.3648   6.5172   0.3405  261.066   8.6944  284.474   7.4484 -23.40726 11.44865 
1 1 1    6    6   12 o  476.052   5.2666   18.240   0.4029   18.465   0.6372   18.091   0.5201  478.370   8.2889  473.819   6.8301 4.550568 10.74038 
1 1 1    6    6   13 o  237.941   6.3179   4.5682   0.2416   4.7014   0.3810   4.4786   0.3124  240.665   9.8514  235.246   8.2639 5.418381 12.85856 
1 1 1    6    6   14 o  118.015   9.8471   1.1487   0.1850   1.3807   0.3024   1.0099   0.2340  127.398   15.062  109.308   13.614 18.09043 20.30309 
1 1 1    6    6   15 o   32.087   13.799   0.0079   0.1284   0.0206   0.1880  -0.0032   0.1757   38.590   16.647   36.313   15.874 2.277180 23.00245 
1 1 1    6    6   16 o   54.328   14.468   0.2879   0.1286   0.1385   0.1815   0.4382   0.1821   42.140   17.125   65.125   17.159 -22.98488 24.24253 
1 1 1    6    6   17 o   38.681   15.243   0.1718   0.1394   0.2346   0.2037   0.1164   0.1912   41.841   17.663   36.181   16.150 5.659111 23.93310 
1 1 1    6    6   18 o   42.282   16.184   0.3319   0.1536   0.0597   0.2288   0.5555   0.2074   29.153   14.300   48.875   18.779 -19.72200 23.60376 
1 1 1    6    6   19 o   24.420   11.798   0.0816   0.1401   0.2092   0.2023  -0.0361   0.1943   26.925   13.255   22.704   11.446 4.221003 17.51259 
1 1 1    6    7    0 o  835.712   5.9777   56.132   0.8027   56.132   0.8027   56.132   0.8027  835.712   5.9777  835.712   5.9777 0.000000 0.000000 
1 1 1    6    7    1 o  505.453   3.3337   20.529   0.2708   20.663   0.3833   20.396   0.3826  507.077   4.7039  503.797   4.7257 3.280060 6.667756 
1 1 1    6    7    2 o  106.915   3.7939   0.9185   0.0652   0.9029   0.0898   0.9361   0.0948  105.993   5.2694  107.783   5.4926 -1.790260 7.611530 
1 1 1    6    7    3 o  551.159   3.6845   24.411   0.3263   24.099   0.4577   24.734   0.4654  547.589   5.2017  554.758   5.2202 -7.168213 7.369457 
1 1 1    6    7    4 o  324.288   3.7246   8.4514   0.1941   8.0501   0.2734   8.8589   0.2756  316.462   5.3769  331.986   5.1652 -15.52313 7.455851 
1 1 1    6    7    5 o  216.800   4.0805   3.7780   0.1422   3.8381   0.2005   3.7172   0.2016  218.480   5.7102  215.007   5.8353 3.472687 8.164348 
1 1 1    6    7    6 o  290.635   4.1521   6.7901   0.1939   6.9985   0.2777   6.5917   0.2710  294.995   5.8574  286.291   5.8894 8.703827 8.306252 
1 1 1    6    7    7 o  633.414   4.0143   32.250   0.4086   32.252   0.5886   32.248   0.5677  633.300   5.7839  633.275   5.5782 0.2551270E-01 8.035525 
1 1 1    6    7    8 o  500.679   4.2098   20.151   0.3387   20.068   0.4838   20.230   0.4743  499.538   6.0272  501.562   5.8851 -2.024170 8.423873 
1 1 1    6    7    9 o  628.297   4.2238   31.733   0.4265   31.241   0.5996   32.237   0.6067  623.263   5.9868  633.119   5.9627 -9.855530 8.449611 
1 1 1    6    7   10 o  245.987   4.9563   4.8656   0.1959   4.9858   0.2840   4.7566   0.2706  248.904   7.1015  243.127   6.9256 5.777145 9.919461 
1 1 1    6    7   11 o  617.909   4.9798   30.711   0.4945   30.431   0.7112   30.972   0.6879  614.737   7.1997  620.230   6.9021 -5.493164 9.973718 
1 1 1    6    7   12 o  104.159   8.4715   0.8815   0.1406   0.8261   0.2192   0.9202   0.1832   99.813   14.059  106.060   10.902 -6.247169 17.79056 
1 1 1    6    7   13 o  138.229   7.8891   1.5511   0.1745   1.3622   0.2497   1.7314   0.2440  128.562   12.235  145.518   10.504 -16.95648 16.12539 
1 1 1    6    7   14 o  150.512   8.8194   1.8574   0.2124   1.6719   0.3095   2.0224   0.2920  140.706   13.869  155.901   11.740 -15.19484 18.17087 
1 1 1    6    7   15 o  124.568   8.1984   1.2875   0.1632   1.2893   0.2331   1.2857   0.2286  122.504   11.994  122.480   11.757 0.2389526E-01 16.79560 
1 1 1    6    7   16 o   70.691   12.186   0.4622   0.1334   0.5449   0.1926   0.3859   0.1850   72.749   16.812   59.905   17.869 12.84362 24.53410 
1 1 1    6    7   17 o   22.666   11.013  -0.1305   0.1267  -0.1719   0.1848  -0.0937   0.1741   26.337   12.905   27.589   13.283 -1.252817 18.52002 
1 1 1    6    7   18 o   46.462   16.657   0.3996   0.1580   0.3210   0.2313   0.4683   0.2163   35.460   16.538   42.279   18.038 -6.819767 24.47158 
1 1 1    6    7   19 o   22.056   10.902   0.0011   0.1417   0.3194   0.2098  -0.2658   0.1921   28.640   13.972   19.703   10.071 8.937307 17.22375 
1 1 1    6    8    0 o  1742.96   7.6309  244.163   2.1373  244.163   2.1373  244.163   2.1373  1742.96   7.6309  1742.96   7.6309 0.000000 0.000000 
1 1 1    6    8    1 o  655.458   3.4455   34.523   0.3629   34.375   0.5118   34.673   0.5147  654.024   4.8698  656.847   4.8761 -2.822876 6.891399 
1 1 1    6    8    2 o  468.797   3.4904   17.660   0.2630   17.659   0.3790   17.661   0.3652  468.753   5.0309  468.789   4.8471 -0.3613281E-01 6.986046 
1 1 1    6    8    3 o  164.342   3.8408   2.1705   0.1014   2.0468   0.1406   2.3047   0.1464  159.575   5.4838  169.331   5.3820 -9.756592 7.683558 
1 1 1    6    8    4 o  334.346   3.9365   8.9845   0.2115   8.9757   0.3021   8.9930   0.2962  334.134   5.6264  334.459   5.5111 -0.3254700 7.875807 
1 1 1    6    8    5 o  385.037   3.8558   11.916   0.2386   11.815   0.3358   12.020   0.3390  383.322   5.4511  386.639   5.4566 -3.317108 7.712921 
1 1 1    6    8    6 o  453.791   4.2555   16.553   0.3103   16.630   0.4291   16.470   0.4493  454.743   5.8723  452.534   6.1785 2.208282 8.523950 
1 1 1    6    8    7 o  394.774   3.9369   12.527   0.2498   12.366   0.3504   12.693   0.3561  392.163   5.5600  397.307   5.5772 -5.144257 7.875218 
1 1 1    6    8    8 o  436.785   4.1440   15.335   0.2909   15.697   0.4086   14.963   0.4141  441.829   5.7551  431.364   5.9743 10.46454 8.295383 
1 1 1    6    8    9 o  904.312   4.5986   65.744   0.6683   66.826   0.9493   64.681   0.9409  911.482   6.4813  896.721   6.5294 14.76105 9.200018 
1 1 1    6    8   10 o  428.282   5.0683   14.750   0.3488   15.078   0.5300   14.500   0.4633  432.788   7.6210  424.494   6.7916 8.293579 10.20815 
1 1 1    6    8   11 f  309.282   5.4261   7.6960   0.2697   7.8776   0.4009   7.5458   0.3645  312.672   7.9781  306.076   7.4107 6.595734 10.88897 
1 1 1    6    8   12 o  412.561   5.1345   13.701   0.3404   13.424   0.4885   13.962   0.4746  407.958   7.4517  416.133   7.0972 -8.175171 10.29070 
1 1 1    6    8   13 o  104.425   9.7260   0.8938   0.1613   1.1069   0.2318   0.6937   0.2247  115.571   12.690   90.248   16.082 25.32337 20.48609 
1 1 1    6    8   14 o  109.819   10.117   1.0004   0.1765   0.9006   0.2741   1.0711   0.2307  101.089   17.509  112.561   12.995 -11.47256 21.80459 
1 1 1    6    8   15 o   66.589   12.817   0.3934   0.1322   0.5136   0.1854   0.2690   0.1885   74.614   15.944   54.120   18.267 20.49373 24.24686 
1 1 1    6    8   16 o   55.575   14.205   0.3063   0.1273   0.2092   0.1860   0.3920   0.1747   45.812   17.736   60.424   17.179 -14.61132 24.69193 
1 1 1    6    8   17 o   34.178   14.419   0.1185   0.1356   0.0042   0.1921   0.2321   0.1915   31.164   14.703   40.588   17.130 -9.424215 22.57431 
1 1 1    6    8   18 o   30.388   13.726   0.1325   0.1427   0.1448   0.2013   0.1201   0.2024   30.555   14.598   29.886   14.372 0.6694412 20.48540 
1 1 1    6    8   19 o   27.580   12.935   0.1989   0.1448   0.2265   0.2037   0.1707   0.2058   26.367   13.040   25.320   12.620 1.046583 18.14657 
1 1 1    6    9    0 f  330.403   6.3379   8.7829   0.3362   8.7829   0.3362   8.7829   0.3362  330.403   6.3379  330.403   6.3379 0.000000 0.000000 
1 1 1    6    9    1 o  552.270   3.7379   24.510   0.3317   24.531   0.4531   24.486   0.4871  552.471   5.1032  551.955   5.4911 0.5159912 7.496361 
1 1 1    6    9    2 o  241.474   3.4733   4.6858   0.1348   4.7396   0.1903   4.6317   0.1909  242.838   4.8766  240.059   4.9488 2.779388 6.947767 
1 1 1    6    9    3 f  280.006   3.7614   6.3011   0.1693   6.3803   0.2375   6.2194   0.2412  281.731   5.2467  278.153   5.3965 3.578613 7.526611 
1 1 1    6    9    4 o  107.629   5.1496   0.9313   0.0891   0.9191   0.1268   0.9432   0.1252  106.630   7.4444  108.042   7.2515 -1.412323 10.39251 
1 1 1    6    9    5 o  644.316   3.9696   33.369   0.4110   33.560   0.5805   33.177   0.5821  646.033   5.5914  642.339   5.6388 3.693848 7.941069 
1 1 1    6    9    6 o  523.506   3.9422   22.028   0.3316   21.934   0.4776   22.116   0.4609  522.280   5.6906  524.465   5.4681 -2.185608 7.892005 
1 1 1    6    9    7 o  599.513   4.0696   28.889   0.3921   28.779   0.5407   29.012   0.5693  598.266   5.6246  600.659   5.8979 -2.393127 8.149877 
1 1 1    6    9    8 o  593.157   4.2046   28.281   0.4008   28.753   0.5573   27.775   0.5768  597.979   5.7996  587.701   6.1069 10.27777 8.422036 
1 1 1    6    9    9 o  574.191   4.9579   26.508   0.4575   26.612   0.6799   26.421   0.6184  575.100   7.3573  573.103   6.7142 1.997620 9.960466 
1 1 1    6    9   10 o  402.262   5.2465   13.014   0.3391   12.838   0.5121   13.151   0.4526  399.300   7.9808  404.234   6.9680 -4.934082 10.59464 
1 1 1    6    9   11 o   71.725   11.059   0.4253   0.1234   0.3752   0.1801   0.4696   0.1693   66.612   16.824   74.815   14.607 -8.203354 22.28050 
1 1 1    6    9   12 o  207.097   6.0805   3.4556   0.2024   3.1650   0.2844   3.7538   0.2880  197.881   8.9427  215.587   8.3137 -17.70644 12.21017 
1 1 1    6    9   13 o  202.420   6.9202   3.3137   0.2251   2.9739   0.3065   3.7115   0.3317  190.831   10.030  213.570   9.6640 -22.73926 13.92832 
1 1 1    6    9   14 o  131.737   8.6957   1.4275   0.1831   1.5822   0.2853   1.3192   0.2387  136.759   13.143  125.315   11.998 11.44433 17.79553 
1 1 1    6    9   15 o  101.546   9.4504   0.8717   0.1524   1.1112   0.2314   0.6882   0.2026  112.359   13.061   86.921   15.050 25.43754 19.92732 
1 1 1    6    9   16 o   34.969   14.129   0.0898   0.1228  -0.0024   0.1814   0.1678   0.1669   33.898   15.377   42.188   16.661 -8.290157 22.67273 
1 1 1    6    9   17 o   48.290   15.578   0.3037   0.1376   0.3861   0.1931   0.2186   0.1961   49.083   18.282   39.147   16.944 9.935658 24.92675 
1 1 1    6    9   18 o   30.006   13.872   0.1285   0.1573  -0.0534   0.2092   0.3650   0.2385   26.103   12.963   35.874   16.753 -9.770542 21.18227 
1 1 1    6    9   19 o   26.314   12.557   0.1831   0.1481   0.2730   0.2079   0.0904   0.2110   26.544   13.136   23.576   11.891 2.967745 17.71807 
1 1 1    6   10    0 o  366.602   6.4490   10.812   0.3797   10.812   0.3797   10.812   0.3797  366.602   6.4490  366.602   6.4490 0.000000 0.000000 
1 1 1    6   10    1 o   98.282   4.2664   0.7763   0.0674   0.8016   0.0910   0.7457   0.1003   99.695   5.7037   96.084   6.5320 3.611061 8.671733 
1 1 1    6   10    2 o  103.828   3.9243   0.8664   0.0655   0.8688   0.0923   0.8639   0.0929  103.813   5.5524  103.516   5.6061 0.2980270 7.890312 
1 1 1    6   10    3 o  213.160   4.1501   3.6521   0.1422   3.6363   0.2008   3.6679   0.2012  212.663   5.8771  213.586   5.8632 -0.9224091 8.301621 
1 1 1    6   10    4 o  523.880   3.9832   22.060   0.3353   21.998   0.4664   22.126   0.4825  523.055   5.5486  524.569   5.7238 -1.514893 7.971729 
1 1 1    6   10    5 o  343.709   4.5957   9.4965   0.2538   9.4718   0.3585   9.5214   0.3595  343.182   6.5000  344.080   6.5016 -0.8980103 9.193571 
1 1 1    6   10    6 o  385.149   3.8957   11.923   0.2411   11.683   0.3378   12.172   0.3443  381.195   5.5144  389.087   5.5062 -7.892212 7.792709 
1 1 1    6   10    7 o  383.655   4.0248   11.831   0.2481   11.856   0.3508   11.806   0.3510  383.994   5.6856  383.185   5.7003 0.8088379 8.051074 
1 1 1    6   10    8 o  252.424   4.6756   5.1222   0.1897   5.1213   0.2883   5.1228   0.2518  252.323   7.1106  252.394   6.2085 -0.7086182E-01 9.439653 
1 1 1    6   10    9 f  162.818   5.8232   2.1319   0.1524   2.0536   0.2269   2.1963   0.2056  159.457   8.8882  165.202   7.7464 -5.744202 11.79014 
1 1 1    6   10   10 o  622.103   5.3978   31.128   0.5396   31.191   0.8164   31.078   0.7191  622.337   8.1635  621.364   7.2017 0.9727173 10.88608 
1 1 1    6   10   11 o  100.881   8.5573   0.8266   0.1374   0.7113   0.1917   0.9485   0.1971   92.771   13.231  107.681   11.574 -14.91011 17.57868 
1 1 1    6   10   12 o  232.637   5.8120   4.3604   0.2173   4.0326   0.3095   4.6791   0.3051  223.354   8.6222  240.710   7.8881 -17.35565 11.68607 
1 1 1    6   10   13 o   53.662   15.459   0.2455   0.1406   0.0394   0.1947   0.4700   0.2032   41.616   17.400   73.424   17.473 -31.80827 24.65910 
1 1 1    6   10   14 o   87.039   11.695   0.6420   0.1594   0.1750   0.2368   1.0291   0.2156   51.204   19.959  110.215   12.390 -59.01109 23.49147 
1 1 1    6   10   15 o   29.920   13.218  -0.0148   0.1248   0.1000   0.1866  -0.1077   0.1679   41.863   17.227   30.451   14.165 11.41115 22.30281 
1 1 1    6   10   16 o   61.925   13.772   0.3837   0.1335   0.3725   0.1919   0.3943   0.1859   56.114   18.415   58.273   18.020 -2.159096 25.76513 
1 1 1    6   10   17 o   36.197   15.213   0.1643   0.1500   0.0674   0.2103   0.2646   0.2141   32.862   15.468   40.227   17.555 -7.365192 23.39727 
1 1 1    6   10   18 o   36.520   15.956   0.2945   0.1773   0.2433   0.2243   0.3800   0.2897   32.671   15.552   34.154   16.608 -1.483406 22.75303 
1 1 1    6   10   19 o   23.080   12.000   0.1387   0.6164   0.0000   0.0000   0.1387   0.6164  ?   ?    23.080   12.000 0.000000 11.99972 
1 1 1    6   11    0 o  489.839   6.5602   19.298   0.5162   19.298   0.5162   19.298   0.5162  489.839   6.5602  489.839   6.5602 0.000000 0.000000 
1 1 1    6   11    1 f  667.699   4.2035   35.833   0.4510   36.559   0.6277   35.058   0.6485  674.336   5.7928  660.326   6.1110 14.00983 8.420293 
1 1 1    6   11    2 o  425.803   3.8001   14.572   0.2600   14.558   0.3828   14.584   0.3543  425.528   5.5985  425.928   5.1762 -0.3996887 7.624682 
1 1 1    6   11    3 f  213.085   4.6923   3.6500   0.1607   3.5639   0.2259   3.7381   0.2286  210.508   6.6768  215.594   6.5987 -5.085968 9.387354 
1 1 1    6   11    4 o  115.530   4.7246   1.0729   0.0877   1.0850   0.1228   1.0603   0.1253  115.965   6.6163  114.615   6.8366 1.350090 9.513929 
1 1 1    6   11    5 o  244.010   4.1054   4.7857   0.1610   4.7373   0.2261   4.8355   0.2292  242.732   5.7968  245.234   5.8170 -2.502258 8.212223 
1 1 1    6   11    6 o  530.631   4.0316   22.631   0.3438   23.045   0.4979   22.254   0.4753  535.366   5.7870  526.115   5.6216 9.251099 8.067962 
1 1 1    6   11    7 f   56.196   8.0149   0.2592   0.0703   0.1852   0.1025   0.3251   0.0967   47.230   13.061   62.782   9.9141 -15.55228 16.39792 
1 1 1    6   11    8 o  952.032   4.7723   72.863   0.7301   72.654   1.0761   73.040   0.9938  950.385   7.0462  952.990   6.4896 -2.604187 9.579309 
1 1 1    6   11    9 o  666.952   4.3714   35.760   0.4685   36.083   0.6647   35.441   0.6605  669.783   6.1758  663.798   6.1917 5.985535 8.745120 
1 1 1    6   11   10 o  375.718   4.6247   11.351   0.2792   11.136   0.3916   11.574   0.3983  371.998   6.5499  379.234   6.5360 -7.236694 9.253139 
1 1 1    6   11   11 o  101.145   9.0909   0.8323   0.1462   0.6127   0.2015   1.0760   0.2124   85.554   15.217  114.720   11.682 -29.16602 19.18381 
1 1 1    6   11   12 o   79.986   10.440   0.5276   0.1310   0.5166   0.1949   0.5367   0.1769   77.914   16.099   79.849   14.312 -1.935501 21.54102 
1 1 1    6   11   13 o   42.777   14.960   0.1379   0.1268   0.0384   0.1794   0.2371   0.1791   40.051   16.722   53.803   17.799 -13.75139 24.42162 
1 1 1    6   11   14 o  105.937   9.1697   0.9314   0.1546   0.8761   0.2194   0.9859   0.2178  100.676   13.936  107.415   12.873 -6.739029 18.97119 
1 1 1    6   11   15 o  101.268   9.4275   0.8747   0.1517   0.9065   0.2239   0.8478   0.2061   99.460   14.432   96.772   13.632 2.688148 19.85261 
1 1 1    6   11   16 o   42.608   15.398   0.1912   0.1353   0.1418   0.1856   0.2473   0.1977   39.947   16.861   46.186   18.167 -6.239193 24.78518 
1 1 1    6   11   17 o   56.934   17.288   0.4722   0.1721   0.6538   0.2436   0.2914   0.2431   58.128   20.702   39.878   17.972 18.25078 27.41430 
1 1 1    6   11   18 o   24.301   11.827  -0.0272   0.1478  -0.0491   0.2051  -0.0037   0.2130   25.766   12.802   26.779   13.260 -1.013897 18.43147 
1 1 1    6   12    0 o  850.674   8.0338   58.204   1.0980   58.204   1.0980   58.204   1.0980  850.674   8.0338  850.674   8.0338 0.000000 0.000000 
1 1 1    6   12    1 o  321.223   4.3965   8.2939   0.2269   8.1153   0.3205   8.4736   0.3214  317.681   6.2779  324.625   6.1613 -6.943054 8.796183 
1 1 1    6   12    2 o  375.384   3.8527   11.326   0.2324   11.300   0.3283   11.351   0.3290  374.910   5.4495  375.746   5.4492 -0.8358459 7.706574 
1 1 1    6   12    3 o  704.697   4.1461   39.915   0.4695   39.956   0.6583   39.872   0.6699  704.942   5.8109  704.200   5.9196 0.7424316 8.295081 
1 1 1    6   12    4 o  582.420   4.2428   27.265   0.3971   27.245   0.5461   27.288   0.5785  582.112   5.8379  582.552   6.1792 -0.4398804 8.500840 
1 1 1    6   12    5 o  584.429   4.2387   27.453   0.3981   27.440   0.5590   27.466   0.5671  584.195   5.9539  584.470   6.0378 -0.2747803 8.479659 
1 1 1    6   12    6 o  858.036   4.6217   59.179   0.6373   59.421   0.8745   58.905   0.9305  859.639   6.3306  855.852   6.7659 3.786438 9.265707 
1 1 1    6   12    7 o  257.407   4.7566   5.3262   0.1968   5.2015   0.2563   5.5051   0.3070  254.334   6.2713  261.616   7.3026 -7.281723 9.625834 
1 1 1    6   12    8 o  303.660   5.1368   7.4134   0.2507   7.3364   0.3244   7.5276   0.3950  302.017   6.6830  305.859   8.0361 -3.842773 10.45186 
1 1 1    6   12    9 o  424.740   4.8205   14.505   0.3290   14.203   0.4630   14.813   0.4676  420.157   6.8579  429.083   6.7818 -8.925751 9.644874 
1 1 1    6   12   10 f  136.510   5.9371   1.4994   0.1302   1.4954   0.1849   1.5033   0.1835  135.967   8.5036  136.336   8.4178 -0.3685760 11.96536 
1 1 1    6   12   11 o  207.363   6.3052   3.4631   0.2101   3.8352   0.3010   3.1094   0.2934  218.001   8.5919  196.220   9.3056 21.78134 12.66547 
1 1 1    6   12   12 o  128.342   7.8187   1.3365   0.1605   1.3958   0.2318   1.2820   0.2224  130.520   11.161  125.045   11.184 5.474876 15.80069 
1 1 1    6   12   13 o   41.519   14.853   0.1259   0.1255   0.4693   0.1918  -0.1316   0.1661   73.217   16.672   30.531   14.163 42.68635 21.87532 
1 1 1    6   12   14 o  146.891   7.4578   1.7709   0.1755   1.9331   0.2576   1.6307   0.2396  151.876   10.623  139.349   10.785 12.52728 15.13838 
1 1 1    6   12   15 f   78.367   11.577   0.5465   0.1414   0.5597   0.2045   0.5344   0.1958   75.071   17.306   73.635   16.901 1.435921 24.18968 
1 1 1    6   12   16 o   36.444   14.959   0.1161   0.1403   0.1368   0.1845   0.0877   0.2160   39.010   16.652   37.791   16.994 1.218990 23.79277 
1 1 1    6   12   17 o   51.659   17.305   0.4124   0.1691   0.4201   0.2438   0.4052   0.2349   44.396   19.051   44.309   18.849 0.8672333E-01 26.79959 
1 1 1    6   12   18 o   29.313   13.634   0.1298   0.1555   0.4472   0.2283  -0.1452   0.2124   37.849   17.200   24.171   12.157 13.67742 21.06294 
1 1 1    6   13    0 o  316.349   8.8340   8.0670   0.4483   8.0670   0.4483   8.0670   0.4483  316.349   8.8340  316.349   8.8340 0.000000 0.000000 
1 1 1    6   13    1 o  535.080   4.4211   23.013   0.3802   23.176   0.5079   22.805   0.5733  536.901   5.8864  532.530   6.6993 4.370544 8.917940 
1 1 1    6   13    2 o  794.935   4.0818   50.790   0.5214   51.057   0.7391   50.525   0.7358  796.902   5.7711  792.740   5.7757 4.162537 8.164804 
1 1 1    6   13    3 o  109.010   4.9308   0.9552   0.0864   0.9396   0.1231   0.9703   0.1212  107.856   7.1436  109.627   6.9161 -1.771240 9.942982 
1 1 1    6   13    4 o  206.900   4.5119   3.4408   0.1500   3.4136   0.2213   3.4639   0.2041  206.038   6.6830  207.562   6.1183 -1.523300 9.060678 
1 1 1    6   13    5 o  125.385   4.9737   1.2638   0.1002   1.3124   0.1488   1.2234   0.1355  127.538   7.2927  123.150   6.8765 4.387993 10.02345 
1 1 1    6   13    6 o  729.322   4.1642   42.752   0.4880   43.056   0.7026   42.468   0.6785  731.792   5.9744  726.794   5.8090 4.997986 8.332909 
1 1 1    6   13    7 o  727.698   4.1971   42.563   0.4908   42.913   0.6924   42.210   0.6958  730.563   5.8978  724.542   5.9761 6.021606 8.396280 
1 1 1    6   13    8 o  222.062   4.7541   3.9642   0.1697   4.0621   0.2439   3.8725   0.2361  224.728   6.7546  219.420   6.6960 5.307419 9.511126 
1 1 1    6   13    9 o  117.647   6.6338   1.1171   0.1249   1.1341   0.1831   1.1023   0.1708  118.241   9.7239  116.621   9.1882 1.619781 13.37825 
1 1 1    6   13   10 o  158.190   6.2076   2.0139   0.1578   1.9705   0.2113   2.0687   0.2373  156.142   8.4526  159.900   9.2742 -3.758667 12.54824 
1 1 1    6   13   11 o  326.729   5.7238   8.5958   0.3005   8.6674   0.4245   8.5239   0.4255  327.741   8.0602  325.003   8.1472 2.737732 11.46051 
1 1 1    6   13   12 o  265.990   6.5975   5.7133   0.2820   5.6503   0.4238   5.7633   0.3778  263.667   10.001  266.631   8.8176 -2.963898 13.33331 
1 1 1    6   13   13 o  187.564   7.2693   2.8577   0.2191   2.7092   0.3198   2.9890   0.3008  181.035   11.046  190.725   9.8470 -9.690201 14.79819 
1 1 1    6   13   14 o   44.605   15.566   0.1638   0.1372   0.0483   0.1852   0.3042   0.2042   39.877   16.839   57.702   19.003 -17.82479 25.39043 
1 1 1    6   13   15 o   28.410   12.907  -0.0407   0.1284  -0.1099   0.1696   0.0523   0.1966   29.845   13.998   38.710   16.860 -8.864834 21.91365 
1 1 1    6   13   16 o   37.418   15.055   0.1382   0.1388   0.4676   0.1940  -0.2070   0.1986   60.390   18.360   27.455   13.437 32.93468 22.75207 
1 1 1    6   13   17 o   31.298   14.321   0.0855   0.1617   0.3940   0.2295  -0.2186   0.2279   43.524   18.576   26.340   13.152 17.18430 22.76102 
1 1 1    6   13   18 o   31.952   14.637   0.2193   0.1696   0.2990   0.2315   0.1269   0.2492   32.278   15.483   28.526   14.163 3.751890 20.98331 
1 1 1    6   14    0 o   43.419   18.849   0.2172   0.1360   0.2172   0.1360   0.2172   0.1360   43.419   18.849   43.419   18.849 0.000000 0.000000 
1 1 1    6   14    1 o  189.086   4.1979   2.8736   0.1276   2.7875   0.1732   2.9758   0.1886  186.206   5.7869  192.389   6.1007 -6.183533 8.408757 
1 1 1    6   14    2 o  339.078   3.7956   9.2402   0.2068   9.5848   0.3048   8.9463   0.2815  345.297   5.4936  333.605   5.2514 11.69177 7.599731 
1 1 1    6   14    3 o  298.731   4.2855   7.1726   0.2057   7.2063   0.3065   7.1448   0.2776  299.380   6.3705  298.117   5.7936 1.262878 8.611011 
1 1 1    6   14    4 o  629.645   4.0392   31.863   0.4087   31.727   0.5997   31.981   0.5585  628.207   5.9404  630.735   5.5099 -2.527771 8.102351 
1 1 1    6   14    5 o  649.234   3.9961   33.876   0.4169   33.712   0.5867   34.044   0.5925  647.573   5.6382  650.752   5.6661 -3.179077 7.993359 
1 1 1    6   14    6 o  465.741   4.0655   17.434   0.3043   16.877   0.4228   18.032   0.4383  458.179   5.7420  473.596   5.7586 -15.41718 8.132196 
1 1 1    6   14    7 o  562.239   4.6705   25.410   0.4220   25.843   0.6117   25.017   0.5829  566.877   6.7150  557.761   6.5031 9.115295 9.347778 
1 1 1    6   14    8 o   98.622   7.2092   0.7867   0.1135   0.9172   0.1686   0.6784   0.1534  106.249   9.9890   91.145   10.678 15.10393 14.62182 
1 1 1    6   14    9 o  391.167   5.0119   12.304   0.3150   12.218   0.4666   12.376   0.4271  389.605   7.4522  392.181   6.7772 -2.576355 10.07305 
1 1 1    6   14   10 o  477.668   5.2023   18.356   0.3993   18.469   0.5734   18.249   0.5565  478.824   7.4517  475.995   7.2750 2.829437 10.41409 
1 1 1    6   14   11 o  110.622   9.2140   0.9962   0.1623   0.9087   0.2326   1.0792   0.2266  104.654   14.197  114.573   12.511 -9.919708 18.92245 
1 1 1    6   14   12 o  169.843   7.6544   2.3355   0.2089   2.2631   0.3046   2.3999   0.2871  166.026   11.486  171.294   10.481 -5.267410 15.54893 
1 1 1    6   14   13 o   62.955   14.462   0.3461   0.1432   0.6520   0.2014   0.0330   0.2037   86.797   14.980   41.558   17.611 45.23912 23.12053 
1 1 1    6   14   14 o   40.986   15.219   0.1267   0.1336   0.1931   0.1831   0.0511   0.1953   48.499   17.854   40.519   17.211 7.979542 24.79880 
1 1 1    6   14   15 o   64.899   13.874   0.4042   0.1403   0.3250   0.1963   0.4869   0.2006   54.809   18.641   67.543   18.112 -12.73365 25.99044 
1 1 1    6   14   16 o   34.062   14.335   0.0975   0.1335   0.2377   0.1869  -0.0486   0.1908   43.245   17.445   30.718   14.542 12.52704 22.71085 
1 1 1    6   14   17 o   55.407   16.824   0.4543   0.1630   0.2977   0.2268   0.6214   0.2343   39.219   17.541   55.160   20.214 -15.94092 26.76394 
1 1 1    6   14   18 o   26.115   12.535   0.0684   0.1523  -0.0195   0.2157   0.1560   0.2151   25.242   12.632   28.424   13.927 -3.182510 18.80251 
1 1 1    6   15    0 o  693.088   6.2014   38.621   0.6906   38.621   0.6906   38.621   0.6906  693.088   6.2014  693.088   6.2014 0.000000 0.000000 
1 1 1    6   15    1 o  364.799   4.0211   10.695   0.2357   10.318   0.3302   11.087   0.3367  358.264   5.7348  371.383   5.6412 -13.11856 8.044308 
1 1 1    6   15    2 o  785.175   4.3294   49.549   0.5463   49.004   0.8040   50.017   0.7445  780.710   6.4081  788.781   5.8739 -8.070984 8.692885 
1 1 1    6   15    3 o  412.037   3.8523   13.644   0.2551   13.375   0.3643   13.903   0.3573  407.907   5.5574  415.882   5.3458 -7.975769 7.711181 
1 1 1    6   15    4 f  411.427   3.8952   13.604   0.2575   13.572   0.3634   13.636   0.3650  410.897   5.5041  411.866   5.5145 -0.9688721 7.791364 
1 1 1    6   15    5 o  483.578   3.9908   18.794   0.3101   18.871   0.4374   18.717   0.4398  484.506   5.6178  482.516   5.6717 1.989899 7.982972 
1 1 1    6   15    6 o  579.425   4.2854   26.985   0.3990   26.635   0.5570   27.353   0.5719  575.571   6.0225  583.269   6.1010 -7.697510 8.572842 
1 1 1    6   15    7 o  541.807   4.3978   23.596   0.3829   23.176   0.5331   24.044   0.5503  536.860   6.1792  546.808   6.2630 -9.948242 8.798199 
1 1 1    6   15    8 o  717.387   4.5883   41.374   0.5290   41.818   0.7486   40.931   0.7475  721.033   6.4611  713.341   6.5206 7.692627 9.179525 
1 1 1    6   15    9 o  115.713   6.9881   1.0816   0.1293   1.0753   0.1819   1.0880   0.1839  115.060   9.9367  115.740   9.9851 -0.6802063 14.08693 
1 1 1    6   15   10 o  153.431   6.7628   1.8960   0.1667   1.8870   0.2265   1.9066   0.2463  152.629   9.2798  153.319   10.054 -0.6902771 13.68214 
1 1 1    6   15   11 o  426.547   5.9275   14.663   0.4063   15.146   0.5747   14.181   0.5745  432.901   8.2618  418.797   8.5359 14.10385 11.87932 
1 1 1    6   15   12 o  153.840   8.0853   1.9253   0.1992   1.7816   0.2865   2.0596   0.2771  146.798   12.257  158.336   10.958 -11.53764 16.44128 
1 1 1    6   15   13 o   79.042   11.923   0.5308   0.1467   0.4499   0.1983   0.6286   0.2181   70.725   17.538   84.206   16.707 -13.48132 24.22223 
1 1 1    6   15   14 o   78.311   11.446   0.5334   0.1398   0.5161   0.1958   0.5514   0.1996   73.927   16.857   76.591   16.691 -2.663414 23.72248 
1 1 1    6   15   15 o   95.415   10.215   0.8113   0.1542   0.6341   0.2138   1.0034   0.2226   77.092   17.641  102.184   13.916 -25.09190 22.46921 
1 1 1    6   15   16 o   31.227   13.901   0.0482   0.1406  -0.0269   0.1978   0.1249   0.1999   31.397   14.847   36.954   16.503 -5.557005 22.19872 
1 1 1    6   15   17 o   21.463   10.684  -0.2041   0.1456  -0.1478   0.2122  -0.2541   0.2000   26.569   13.170   24.146   12.096 2.423456 17.88179 
1 1 1    6   15   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16    0 o  196.717   6.5834   3.1210   0.2076   3.1210   0.2076   3.1210   0.2076  196.717   6.5834  196.717   6.5834 0.000000 0.000000 
1 1 1    6   16    1 o  529.427   4.3671   22.527   0.3715   22.439   0.4951   22.641   0.5621  528.330   5.8318  530.677   6.5913 -2.346375 8.800850 
1 1 1    6   16    2 o  469.627   3.8664   17.725   0.2918   17.656   0.4128   17.793   0.4125  468.670   5.4817  470.483   5.4554 -1.812866 7.733724 
1 1 1    6   16    3 o  368.533   3.8366   10.915   0.2272   10.961   0.3217   10.869   0.3210  369.275   5.4206  367.716   5.4320 1.558746 7.673952 
1 1 1    6   16    4 o  641.293   3.9581   33.052   0.4079   32.910   0.5745   33.196   0.5792  639.840   5.5878  642.619   5.6087 -2.779480 7.917075 
1 1 1    6   16    5 o  225.763   4.4047   4.0966   0.1598   4.1819   0.2206   4.0023   0.2318  228.072   6.0181  223.110   6.4664 4.962494 8.833566 
1 1 1    6   16    6 o  352.554   4.6536   9.9909   0.2637   9.7665   0.3631   10.241   0.3835  348.509   6.4826  356.869   6.6872 -8.360687 9.313574 
1 1 1    6   16    7 o  145.513   5.5783   1.7025   0.1304   1.6177   0.1837   1.7886   0.1852  141.559   8.1112  148.898   7.7670 -7.338440 11.23025 
1 1 1    6   16    8 o  347.443   4.7911   9.7057   0.2675   9.8261   0.3773   9.5839   0.3794  349.483   6.7173  345.141   6.8399 4.342163 9.586777 
1 1 1    6   16    9 o  652.300   4.6099   34.216   0.4832   35.065   0.6827   33.365   0.6840  660.080   6.4365  643.851   6.6112 16.22980 9.226946 
1 1 1    6   16   10 o  398.163   5.2327   12.759   0.3348   12.979   0.4586   12.507   0.4899  401.317   7.1118  393.839   7.7403 7.478577 10.51144 
1 1 1    6   16   11 o  202.852   7.2449   3.3235   0.2362   3.5955   0.3301   3.0381   0.3380  210.549   9.7556  193.010   10.944 17.53821 14.66094 
1 1 1    6   16   12 o   63.389   15.330   0.3485   0.1544   0.0503   0.2227   0.6249   0.2144   44.473   18.603   85.034   16.283 -40.56067 24.72267 
1 1 1    6   16   13 o   72.872   12.415   0.4570   0.1402   0.6113   0.2001   0.3083   0.1964   83.175   15.542   58.744   18.578 24.43107 24.22216 
1 1 1    6   16   14 o   93.381   10.138   0.7488   0.1497   0.8957   0.2105   0.5986   0.2129   99.926   13.453   78.753   17.293 21.17313 21.90956 
1 1 1    6   16   15 o   68.356   13.894   0.4620   0.1474   0.5386   0.2066   0.3825   0.2104   68.960   18.332   56.489   19.296 12.47142 26.61562 
1 1 1    6   16   16 f   30.641   13.715   0.0438   0.1389  -0.2092   0.1927   0.3174   0.2004   26.194   12.903   46.265   18.262 -20.07169 22.36026 
1 1 1    6   16   17 o   37.351   15.422   0.2171   0.1502   0.2278   0.2090   0.2058   0.2161   36.044   16.410   35.146   16.251 0.8986893 23.09508 
1 1 1    6   17    0 o  328.896   5.3646   8.7007   0.2834   8.7007   0.2834   8.7007   0.2834  328.896   5.3646  328.896   5.3646 0.000000 0.000000 
1 1 1    6   17    1 o  540.571   3.8421   23.484   0.3338   23.392   0.4583   23.588   0.4870  539.461   5.2870  541.712   5.5942 -2.251221 7.697219 
1 1 1    6   17    2 o  659.604   3.9764   34.965   0.4215   34.527   0.5750   35.475   0.6197  655.391   5.4592  664.315   5.8047 -8.923767 7.968530 
1 1 1    6   17    3 o  407.268   4.1882   13.331   0.2741   13.078   0.3591   13.682   0.4243  403.363   5.5399  412.542   6.4003 -9.179169 8.464911 
1 1 1    6   17    4 o  349.639   4.0167   9.8248   0.2257   9.8141   0.3183   9.8357   0.3201  349.407   5.6684  349.790   5.6939 -0.3831787 8.034391 
1 1 1    6   17    5 o  390.432   4.2714   12.252   0.2680   12.409   0.3779   12.093   0.3801  392.868   5.9858  387.834   6.0990 5.034180 8.545588 
1 1 1    6   17    6 o  628.675   4.3808   31.768   0.4426   31.721   0.6242   31.816   0.6276  628.094   6.1847  629.031   6.2084 -0.9379272 8.763297 
1 1 1    6   17    7 o  308.351   4.7252   7.6437   0.2341   7.5932   0.3263   7.6972   0.3361  307.255   6.6092  309.344   6.7616 -2.089325 9.455256 
1 1 1    6   17    8 f  341.483   4.6667   9.3759   0.2561   9.5974   0.3591   9.1465   0.3653  345.386   6.4692  337.158   6.7432 8.228760 9.344570 
1 1 1    6   17    9 o  447.720   4.8306   16.123   0.3476   16.198   0.4754   16.036   0.5093  448.566   6.5955  446.253   7.1027 2.313538 9.692706 
1 1 1    6   17   10 o  381.394   5.5694   11.713   0.3413   11.993   0.4491   11.330   0.5252  385.641   7.2473  374.526   8.7268 11.11499 11.34376 
1 1 1    6   17   11 o   66.420   15.229   0.3778   0.1591   0.3395   0.2066   0.4336   0.2494   63.219   18.886   70.910   20.636 -7.691696 27.97387 
1 1 1    6   17   12 o  202.842   6.7544   3.3352   0.2202   3.6680   0.3285   3.0639   0.2967  211.754   9.6540  193.574   9.5365 18.17995 13.56994 
1 1 1    6   17   13 o   50.842   14.243   0.2292   0.1210   0.2351   0.1687   0.2229   0.1736   51.953   17.282   51.080   17.530 0.8728294 24.61610 
1 1 1    6   17   14 o  120.305   8.4152   1.2221   0.1617   1.4936   0.2352   0.9791   0.2225  130.578   11.323  103.616   13.701 26.96155 17.77443 
1 1 1    6   17   15 o   55.235   15.357   0.3261   0.1412   0.3120   0.2030   0.3394   0.1966   50.746   18.779   52.916   18.625 -2.169529 26.44860 
1 1 1    6   17   16 o   28.430   13.180  -0.0067   0.1435   0.1545   0.2151  -0.1361   0.1927   37.527   16.909   27.635   13.462 9.892042 21.61330 
1 1 1    6   17   17 o   36.034   15.215   0.2082   0.1512   0.0597   0.2073   0.3770   0.2211   30.089   14.489   40.616   17.778 -10.52692 22.93434 
1 1 1    6   18    0 o   68.190   7.9531   0.3888   0.0841   0.3888   0.0841   0.3888   0.0841   68.190   7.9531   68.190   7.9531 0.000000 0.000000 
1 1 1    6   18    1 o  236.399   3.9425   4.4912   0.1498   4.7097   0.2176   4.2945   0.2064  242.058   5.5949  231.143   5.5575 10.91501 7.886030 
1 1 1    6   18    2 o  446.031   3.9150   15.988   0.2806   16.400   0.3937   15.563   0.4001  451.695   5.4241  440.014   5.6578 11.68124 7.837822 
1 1 1    6   18    3 o  520.873   4.1324   21.805   0.3459   21.856   0.4814   21.750   0.4973  521.431   5.7453  520.149   5.9497 1.281677 8.270928 
1 1 1    6   18    4 o  246.984   4.4954   4.9029   0.1784   4.9732   0.2442   4.8223   0.2614  248.717   6.1090  244.900   6.6411 3.816757 9.023547 
1 1 1    6   18    5 o  430.762   4.2143   14.914   0.2917   15.438   0.4083   14.367   0.4169  438.205   5.7983  422.724   6.1378 15.48093 8.443551 
1 1 1    6   18    6 o  310.823   4.7808   7.7663   0.2388   8.0635   0.3369   7.4663   0.3385  316.646   6.6209  304.682   6.9140 11.96359 9.572894 
1 1 1    6   18    7 o  253.505   4.9583   5.1669   0.2020   5.3889   0.2858   4.9452   0.2856  258.819   6.8706  247.920   7.1676 10.89935 9.928692 
1 1 1    6   18    8 f  239.723   5.4098   4.6221   0.2084   4.8008   0.2872   4.4233   0.3029  244.210   7.3171  234.366   8.0435 9.843796 10.87366 
1 1 1    6   18    9 o  203.978   5.8465   3.3489   0.1916   3.3192   0.2563   3.3865   0.2886  202.929   7.8605  204.900   8.7638 -1.971558 11.77249 
1 1 1    6   18   10 o   83.001   11.317   0.5693   0.1470   0.3754   0.1909   0.8515   0.2304   66.351   17.613  101.083   14.606 -34.73133 22.88173 
1 1 1    6   18   11 o  225.101   6.8421   4.0968   0.2475   4.0275   0.3407   4.1742   0.3602  222.543   9.5259  226.452   9.8978 -3.909088 13.73712 
1 1 1    6   18   12 o   69.305   12.925   0.4119   0.1387   0.6770   0.2182   0.2323   0.1796   88.147   15.992   52.978   17.829 35.16924 23.95061 
1 1 1    6   18   13 o   86.912   10.027   0.6389   0.1375   0.6579   0.1955   0.6203   0.1934   85.896   14.691   83.175   15.019 2.720390 21.00910 
1 1 1    6   18   14 o  113.718   8.8913   1.1063   0.1612   0.7672   0.2187   1.5100   0.2386   88.958   15.878  130.386   11.504 -41.42843 19.60693 
1 1 1    6   18   15 o   46.769   15.773   0.2425   0.1405   0.2131   0.1938   0.2751   0.2041   43.818   17.733   47.488   18.523 -3.669926 25.64361 
1 1 1    6   18   16 o   48.062   16.272   0.3040   0.1496   0.2467   0.2150   0.3578   0.2082   41.237   17.795   47.417   18.648 -6.180344 25.77585 
1 1 1    6   18   17 o   27.765   13.149   0.0438   0.1563   0.0476   0.2134   0.0395   0.2295   29.127   14.184   29.220   14.330 -0.9213257E-01 20.16277 
1 1 1    6   19    0 o  209.156   5.8924   3.5245   0.1977   3.5245   0.1977   3.5245   0.1977  209.156   5.8924  209.156   5.8924 0.000000 0.000000 
1 1 1    6   19    1 o  138.776   4.5697   1.5479   0.1019   1.5340   0.1460   1.5610   0.1424  138.135   6.5755  139.347   6.3570 -1.212585 9.145912 
1 1 1    6   19    2 o  202.970   4.3931   3.3110   0.1433   3.3416   0.2040   3.2812   0.2013  203.878   6.2271  202.029   6.2003 1.849365 8.787504 
1 1 1    6   19    3 o   50.170   8.3983   0.2079   0.0653   0.1813   0.0893   0.2387   0.0958   46.565   11.891   53.427   11.498 -6.861729 16.54091 
1 1 1    6   19    4 o  708.755   4.2653   40.374   0.4858   39.752   0.6597   41.111   0.7181  703.182   5.8378  715.077   6.2489 -11.89569 8.551582 
1 1 1    6   19    5 o  946.237   4.7986   71.973   0.7297   72.213   0.9737   71.666   1.1019  947.655   6.3940  943.954   7.2643 3.701294 9.677450 
1 1 1    6   19    6 o  357.580   4.7787   10.279   0.2746   10.670   0.3737   9.8203   0.4048  364.245   6.3850  349.395   7.2094 14.85004 9.630356 
1 1 1    6   19    7 o  363.109   5.3963   10.603   0.3149   10.833   0.4192   10.304   0.4770  366.918   7.1092  357.758   8.2972 9.159882 10.92629 
1 1 1    6   19    8 o  659.259   4.7929   34.954   0.5078   35.502   0.6863   34.291   0.7548  664.164   6.4300  652.602   7.1973 11.56219 9.651177 
1 1 1    6   19    9 o  378.896   5.1789   11.554   0.3153   12.111   0.4365   10.946   0.4560  387.664   7.0069  368.428   7.7024 19.23529 10.41267 
1 1 1    6   19   10 o   84.047   10.188   0.5813   0.1348   0.6676   0.1820   0.4765   0.2006   89.538   13.030   74.547   17.111 14.99037 21.50676 
1 1 1    6   19   11 o  149.516   7.7717   1.8177   0.1861   2.1385   0.2652   1.5066   0.2612  161.518   10.271  134.883   12.181 26.63481 15.93313 
1 1 1    6   19   12 o   48.199   14.531   0.2000   0.1219  -0.0530   0.1800   0.4140   0.1656   35.036   15.652   68.458   15.424 -33.42162 21.97515 
1 1 1    6   19   13 o  107.770   8.6870   0.9724   0.1492   0.9593   0.2091   0.9861   0.2128  104.718   12.687  106.162   12.728 -1.443977 17.97153 
1 1 1    6   19   14 o   76.900   12.255   0.5439   0.1464   0.7122   0.2128   0.3929   0.2016   84.401   16.279   59.940   18.804 24.46156 24.87211 
1 1 1    6   19   15 o   38.473   15.247   0.1458   0.1402   0.4309   0.2064  -0.0987   0.1911   57.393   19.112   30.024   14.310 27.36866 23.87575 
1 1 1    6   19   16 o   43.800   16.117   0.2584   0.1492   0.4596   0.2204   0.0884   0.2027   51.992   19.502   34.235   15.798 17.75719 25.09769 
1 1 1    6   20    0 o  127.250   6.6538   1.3123   0.1352   1.3123   0.1352   1.3123   0.1352  127.250   6.6538  127.250   6.6538 0.000000 0.000000 
1 1 1    6   20    1 o  842.438   4.0157   57.037   0.5436   57.899   0.7771   56.210   0.7608  848.685   5.6981  836.221   5.6615 12.46399 8.032485 
1 1 1    6   20    2 o  538.358   3.9519   23.293   0.3419   23.863   0.4891   22.748   0.4781  544.847   5.5859  531.962   5.5929 12.88483 7.904605 
1 1 1    6   20    3 o  225.706   4.5754   4.0946   0.1660   3.9074   0.2333   4.2862   0.2361  220.446   6.5869  230.891   6.3624 -10.44467 9.157875 
1 1 1    6   20    4 o  233.537   4.5752   4.3838   0.1717   4.5612   0.2442   4.2103   0.2415  238.173   6.3798  228.825   6.5672 9.348373 9.155886 
1 1 1    6   20    5 o  549.873   4.5986   24.305   0.4064   24.477   0.5524   24.102   0.5999  551.716   6.2303  547.430   6.8192 4.285706 9.236771 
1 1 1    6   20    6 o  470.994   4.9882   17.836   0.3775   17.876   0.4708   17.762   0.6320  471.451   6.2138  469.754   8.3726 1.696136 10.42648 
1 1 1    6   20    7 o  514.762   5.4236   21.312   0.4487   21.481   0.5835   21.067   0.7018  516.627   7.0278  511.431   8.5389 5.194977 11.05906 
1 1 1    6   20    8 o  191.519   5.8387   2.9519   0.1797   2.8262   0.2365   3.1235   0.2763  187.274   7.8600  196.810   8.7372 -9.536102 11.75235 
1 1 1    6   20    9 o  220.179   5.8120   3.9047   0.2056   4.0370   0.2835   3.7579   0.2987  223.649   7.8886  215.684   8.6188 7.965393 11.68392 
1 1 1    6   20   10 f  318.038   6.0515   8.1608   0.3093   8.2809   0.4813   8.0763   0.4037  319.451   9.3752  315.915   7.9514 3.535583 12.29303 
1 1 1    6   20   11 f  202.304   7.0756   3.3182   0.2300   3.1822   0.3248   3.4551   0.3258  196.873   10.302  205.565   9.8632 -8.691391 14.26230 
1 1 1    6   20   12 o   57.569   14.720   0.2947   0.1367   0.4293   0.2098   0.1953   0.1802   68.279   18.610   49.449   17.785 18.83006 25.74225 
1 1 1    6   20   13 o   73.919   11.422   0.4794   0.1313   0.3660   0.1826   0.6010   0.1890   61.246   17.610   80.570   15.153 -19.32319 23.23150 
1 1 1    6   20   14 o   37.038   14.714   0.1068   0.1309   0.1631   0.1836   0.0488   0.1866   42.907   17.297   36.923   16.243 5.984558 23.72809 
1 1 1    6   20   15 o   53.421   15.132   0.3172   0.1358   0.3239   0.1910   0.3105   0.1931   50.033   18.262   48.999   18.280 1.034084 25.83911 
1 1 1    6   20   16 o   46.832   16.045   0.3002   0.1455   0.1743   0.2039   0.4307   0.2076   36.855   16.547   50.199   18.907 -13.34407 25.12528 
1 1 1    6   21    0 o  228.281   6.1058   4.1979   0.2236   4.1979   0.2236   4.1979   0.2236  228.281   6.1058  228.281   6.1058 0.000000 0.000000 
1 1 1    6   21    1 o  357.465   4.3522   10.270   0.2500   10.298   0.3422   10.238   0.3662  357.900   5.9494  356.856   6.3853 1.043701 8.727399 
1 1 1    6   21    2 o  453.325   4.1359   16.517   0.3013   16.816   0.4300   16.228   0.4223  457.353   5.8503  449.283   5.8493 8.070587 8.272824 
1 1 1    6   21    3 o  425.018   4.1193   14.519   0.2813   14.836   0.4001   14.207   0.3957  429.585   5.7954  420.377   5.8579 9.207336 8.240279 
1 1 1    6   21    4 o  750.130   4.4175   45.229   0.5325   44.882   0.7235   45.640   0.7866  747.118   6.0261  753.363   6.4975 -6.244812 8.861806 
1 1 1    6   21    5 o  455.374   5.1105   16.672   0.3740   16.993   0.5514   16.398   0.5089  459.588   7.4657  451.495   7.0143 8.093506 10.24392 
1 1 1    6   21    6 o  212.255   6.4750   3.6244   0.2209   3.3895   0.3172   3.8452   0.3077  205.111   9.6249  218.516   8.7613 -13.40491 13.01535 
1 1 1    6   21    7 o   98.843   8.0978   0.7923   0.1275   0.7786   0.1753   0.8077   0.1858   97.533   11.398   99.287   11.880 -1.754631 16.46396 
1 1 1    6   21    8 o  183.633   5.9905   2.7151   0.1768   2.7231   0.2421   2.7058   0.2588  183.741   8.1987  183.103   8.7938 0.6376038 12.02287 
1 1 1    6   21    9 o   78.253   10.091   0.5043   0.1239   0.6181   0.1674   0.3663   0.1844   86.288   12.432   65.507   17.268 20.78116 21.27824 
1 1 1    6   21   10 o  124.085   8.4221   1.2543   0.1669   1.2530   0.2281   1.2559   0.2450  123.256   11.655  123.144   12.555 0.1120834 17.13087 
1 1 1    6   21   11 o  163.101   7.7326   2.1649   0.2027   2.0386   0.2726   2.3210   0.3030  156.953   10.877  167.310   11.337 -10.35664 15.71049 
1 1 1    6   21   12 o   73.946   12.971   0.4780   0.1485   0.2762   0.2023   0.7138   0.2187   55.641   18.925   89.172   15.842 -33.53149 24.68008 
1 1 1    6   21   13 f   44.468   14.968   0.1800   0.1266   0.2085   0.1700   0.1446   0.1896   47.718   17.258   44.033   17.637 3.684753 24.67623 
1 1 1    6   21   14 o   34.201   14.181   0.0740   0.1278   0.1695   0.1844  -0.0142   0.1772   42.788   17.304   33.174   15.107 9.614059 22.97040 
1 1 1    6   21   15 o   36.418   14.950   0.1224   0.1401   0.0547   0.1984   0.1899   0.1980   35.244   16.023   41.359   17.434 -6.114979 23.67892 
1 1 1    6   21   16 o   41.649   15.841   0.2513   0.1466   0.3144   0.2098   0.1911   0.2050   41.841   17.807   36.497   16.470 5.344315 24.25581 
1 1 1    6   22    0 o   93.013   8.3529   0.7124   0.1225   0.7124   0.1225   0.7124   0.1225   93.013   8.3529   93.013   8.3529 0.000000 0.000000 
1 1 1    6   22    1 o  512.255   3.9778   21.090   0.3274   21.151   0.4636   21.028   0.4625  512.938   5.6245  511.439   5.6278 1.498779 7.956613 
1 1 1    6   22    2 o  271.563   4.8038   5.9279   0.2096   5.8395   0.2770   6.0465   0.3208  269.487   6.3955  274.193   7.2802 -4.706055 9.690400 
1 1 1    6   22    3 o  265.101   5.1127   5.6497   0.2178   5.5903   0.2854   5.7325   0.3370  263.655   6.7369  266.945   7.8559 -3.289734 10.34896 
1 1 1    6   22    4 o  104.939   7.5676   0.8905   0.1268   0.8494   0.1608   0.9581   0.2061  102.231   9.9109  108.359   12.038 -6.127968 15.59293 
1 1 1    6   22    5 o   45.260   13.411   0.1676   0.1045   0.2182   0.1322   0.0836   0.1705   51.493   15.041   42.806   16.860 8.686962 22.59383 
1 1 1    6   22    6 o  146.496   6.6169   1.7270   0.1558   1.9187   0.2031   1.4531   0.2428  154.128   8.2292  133.697   11.409 20.43152 14.06749 
1 1 1    6   22    7 o  444.638   5.2417   15.906   0.3745   16.310   0.5195   15.469   0.5405  449.985   7.1840  438.154   7.6759 11.83072 10.51331 
1 1 1    6   22    8 o   87.941   9.3151   0.6320   0.1296   0.7184   0.1679   0.5043   0.2040   93.463   11.415   77.014   16.946 16.44880 20.43169 
1 1 1    6   22    9 o  143.332   7.3139   1.6640   0.1679   1.9075   0.2335   1.4032   0.2416  153.077   9.5387  130.756   11.621 22.32129 15.03410 
1 1 1    6   22   10 o  138.983   7.3132   1.5694   0.1628   1.8830   0.2283   1.2454   0.2321  151.749   9.4098  122.590   11.931 29.15980 15.19545 
1 1 1    6   22   11 o  147.022   7.9506   1.7703   0.1871   2.2003   0.2547   1.2655   0.2759  163.201   9.7556  121.552   14.406 41.64940 17.39828 
1 1 1    6   22   12 o   75.224   12.190   0.4944   0.1423   0.2958   0.1952   0.7198   0.2080   56.392   18.577   89.419   15.004 -33.02707 23.87939 
1 1 1    6   22   13 f   67.400   12.924   0.4189   0.1349   0.5847   0.1859   0.2347   0.1960   77.974   15.384   49.393   18.417 28.58141 23.99662 
1 1 1    6   22   14 o   62.673   16.390   0.4221   0.1669   0.5633   0.2363   0.2813   0.2359   67.786   20.188   49.219   19.689 18.56627 28.19902 
1 1 1    6   22   15 o   38.489   15.601   0.1559   0.1502   0.3038   0.2208   0.0284   0.2050   46.626   18.909   34.186   15.815 12.43972 24.65101 
1 1 1    6   23    0 o  343.915   6.9435   9.5222   0.3834   9.5222   0.3834   9.5222   0.3834  343.915   6.9435  343.915   6.9435 0.000000 0.000000 
1 1 1    6   23    1 o  197.584   5.4073   3.1385   0.1717   2.9497   0.2285   3.3835   0.2602  191.499   7.4248  205.085   7.8952 -13.58554 10.83796 
1 1 1    6   23    2 o  221.962   5.2838   3.9608   0.1885   4.0368   0.2440   3.8486   0.2967  224.039   6.7779  218.698   8.4421 5.340668 10.82634 
1 1 1    6   23    3 o  278.654   5.3201   6.2429   0.2382   6.4139   0.3365   6.0710   0.3374  282.359   7.4151  274.697   7.6422 7.662262 10.64838 
1 1 1    6   23    4 o  202.724   5.1813   3.3045   0.1688   3.2767   0.2327   3.3353   0.2452  201.805   7.1765  203.590   7.4939 -1.785080 10.37599 
1 1 1    6   23    5 o  206.230   5.3382   3.4205   0.1769   3.2465   0.2469   3.6040   0.2536  200.820   7.6515  211.595   7.4579 -10.77576 10.68486 
1 1 1    6   23    6 o  415.834   5.1401   13.910   0.3435   14.571   0.4795   13.212   0.4922  425.404   7.0145  405.009   7.5630 20.39462 10.31520 
1 1 1    6   23    7 o  299.863   5.4944   7.2377   0.2648   7.4062   0.3726   7.0658   0.3763  303.081   7.6500  296.000   7.9109 7.081146 11.00478 
1 1 1    6   23    8 o  215.375   5.6189   3.7369   0.1945   3.9393   0.2734   3.5296   0.2767  220.875   7.7025  209.001   8.2382 11.87387 11.27811 
1 1 1    6   23    9 o  164.492   6.2681   2.1845   0.1657   2.3420   0.2316   2.0193   0.2371  169.985   8.4789  157.408   9.4175 12.57655 12.67202 
1 1 1    6   23   10 o   32.435   13.159   0.0396   0.1070   0.0330   0.1484   0.0467   0.1544   36.550   15.229   38.015   15.660 -1.465370 21.84379 
1 1 1    6   23   11 f   47.611   15.038   0.1953   0.1287   0.3276   0.1747   0.0381   0.1904   60.176   17.202   40.155   17.022 20.02099 24.19988 
1 1 1    6   23   12 o   76.072   12.047   0.5093   0.1424   0.5796   0.2065   0.4456   0.1965   78.203   16.926   67.830   17.801 10.37306 24.56395 
1 1 1    6   23   13 f   83.438   11.359   0.6252   0.1483   0.7213   0.2050   0.5193   0.2150   86.235   15.353   69.658   18.779 16.57729 24.25588 
1 1 1    6   23   14 f   68.458   14.996   0.4819   0.1604   0.6144   0.2226   0.3387   0.2314   72.667   18.887   52.241   19.892 20.42653 27.43052 
1 1 1    6   23   15 o   31.860   14.186   0.0534   0.1465  -0.3078   0.1896   0.5895   0.2310   24.295   12.109   62.872   20.174 -38.57698 23.52897 
1 1 1    6   24    0 o  191.284   7.1311   2.9550   0.2185   2.9550   0.2185   2.9550   0.2185  191.284   7.1311  191.284   7.1311 0.000000 0.000000 
1 1 1    6   24    1 o  122.356   5.9980   1.2039   0.1179   1.1887   0.1689   1.2183   0.1647  121.214   8.7305  122.754   8.4012 -1.540199 12.11617 
1 1 1    6   24    2 o  665.578   4.9940   35.616   0.5341   35.125   0.7302   36.181   0.7834  660.796   6.8765  670.612   7.2695 -9.816040 10.00653 
1 1 1    6   24    3 o  458.431   4.7429   16.896   0.3494   16.371   0.4814   17.482   0.5079  451.108   6.6408  466.156   6.7805 -15.04861 9.490853 
1 1 1    6   24    4 o  395.543   4.6543   12.580   0.2958   12.160   0.4147   13.014   0.4221  388.754   6.6387  402.180   6.5316 -13.42651 9.313144 
1 1 1    6   24    5 o  238.653   5.1655   4.5812   0.1981   4.4486   0.2784   4.7172   0.2819  235.042   7.3714  242.042   7.2482 -7.000061 10.33799 
1 1 1    6   24    6 o  445.329   5.1087   15.957   0.3656   16.288   0.4999   15.576   0.5360  449.665   6.9184  439.624   7.5872 10.04153 10.26792 
1 1 1    6   24    7 o   33.890   13.147   0.0593   0.1024   0.0710   0.1380   0.0450   0.1526   38.595   15.181   38.287   15.647 0.3079491 21.80099 
1 1 1    6   24    8 o  136.826   6.7176   1.5110   0.1477   1.5191   0.2050   1.5023   0.2130  136.586   9.3971  135.738   9.8315 0.8480225 13.60018 
1 1 1    6   24    9 o  277.263   5.8412   6.2081   0.2603   6.2930   0.3818   6.1343   0.3557  278.360   8.5356  274.990   8.0492 3.369812 11.73228 
1 1 1    6   24   10 o   70.790   11.776   0.4256   0.1293   0.6037   0.1804   0.2379   0.1853   83.854   13.874   53.528   18.109 30.32619 22.81326 
1 1 1    6   24   11 f   97.550   9.9094   0.8001   0.1532   0.8542   0.2063   0.7337   0.2287   99.156   13.280   90.055   16.409 9.100540 21.10949 
1 1 1    6   24   12 o   30.952   13.559  -0.0020   0.1288  -0.0043   0.1840   0.0003   0.1803   36.049   15.982   35.951   15.885 0.9801865E-01 22.53327 
1 1 1    6   24   13 o   27.690   12.779  -0.0613   0.1327  -0.1051   0.1815  -0.0110   0.1944   30.788   14.453   35.294   15.973 -4.506533 21.54123 
1 1 1    6   24   14 f   46.353   16.169   0.2338   0.1480   0.0891   0.2067   0.3861   0.2121   38.494   17.008   55.551   19.355 -17.05706 25.76608 
1 1 1    6   24   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   25    0 o  565.661   6.2715   25.744   0.5699   25.744   0.5699   25.744   0.5699  565.661   6.2715  565.661   6.2715 0.000000 0.000000 
1 1 1    6   25    1 o  136.413   5.7031   1.4965   0.1250   1.3284   0.1771   1.6635   0.1765  128.158   8.6501  143.565   7.6785 -15.40752 11.56644 
1 1 1    6   25    2 o   49.332   11.884   0.2042   0.0931   0.1974   0.1309   0.2112   0.1324   49.364   15.098   50.788   15.109 -1.424332 21.35919 
1 1 1    6   25    3 o   92.734   8.3631   0.6982   0.1233   0.6583   0.1942   0.7251   0.1596   89.165   14.016   94.212   10.731 -5.047264 17.65199 
1 1 1    6   25    4 o  492.128   4.9005   19.479   0.3876   19.530   0.5168   19.412   0.5858  492.594   6.5288  490.985   7.4247 1.609131 9.886926 
1 1 1    6   25    5 o  115.301   6.8788   1.0745   0.1269   1.0854   0.1749   1.0624   0.1844  115.581   9.4980  114.250   10.148 1.331375 13.89976 
1 1 1    6   25    6 o  275.009   5.4245   6.0884   0.2397   6.1145   0.3289   6.0587   0.3502  275.370   7.4324  274.040   7.9513 1.329895 10.88413 
1 1 1    6   25    7 o  205.405   5.9896   3.4005   0.1977   3.2180   0.2764   3.5917   0.2829  199.488   8.6219  210.794   8.3519 -11.30673 12.00384 
1 1 1    6   25    8 o   54.383   12.620   0.2517   0.1082   0.1726   0.1439   0.3545   0.1640   47.119   15.959   64.199   15.966 -17.07978 22.57421 
1 1 1    6   25    9 o   41.196   13.931   0.1330   0.1096   0.1593   0.1516   0.1042   0.1588   46.048   16.337   42.314   16.385 3.733997 23.13811 
1 1 1    6   25   10 o   71.626   11.687   0.4380   0.1299   0.3222   0.1804   0.5626   0.1871   59.934   17.585   80.009   15.109 -20.07520 23.18434 
1 1 1    6   25   11 o   89.793   10.819   0.6897   0.1530   1.0501   0.2201   0.3530   0.2127  109.870   12.701   60.782   19.347 49.08818 23.14326 
1 1 1    6   25   12 o   52.057   14.611   0.2569   0.1272   0.1860   0.1747   0.3370   0.1857   46.082   17.345   57.832   18.031 -11.75029 25.01902 
1 1 1    6   25   13 o   54.912   15.166   0.3028   0.1382   0.3890   0.1940   0.2139   0.1970   59.605   18.407   46.772   18.212 12.83292 25.89400 
1 1 1    6   25   14 o   43.180   15.600   0.2012   0.1389   0.3482   0.2010   0.0669   0.1921   52.417   18.788   36.315   16.200 16.10185 24.80791 
1 1 1    6   26    0 o  511.130   6.3886   21.029   0.5246   21.029   0.5246   21.029   0.5246  511.130   6.3886  511.130   6.3886 0.000000 0.000000 
1 1 1    6   26    1 o  346.551   4.6990   9.6572   0.2617   9.7000   0.3705   9.6147   0.3697  347.184   6.6405  345.653   6.6553 1.531189 9.401569 
1 1 1    6   26    2 o  208.846   5.4362   3.5085   0.1824   3.7548   0.2624   3.2779   0.2538  215.941   7.5620  201.748   7.8292 14.19330 10.88491 
1 1 1    6   26    3 o  556.316   5.6194   24.900   0.5024   24.974   0.7483   24.840   0.6778  556.689   8.3645  555.332   7.5957 1.356812 11.29864 
1 1 1    6   26    4 f   88.984   8.2023   0.6437   0.1160   0.6653   0.1635   0.6219   0.1645   89.967   11.576   86.838   12.122 3.128502 16.76099 
1 1 1    6   26    5 o  331.199   4.9440   8.8270   0.2631   8.6424   0.3750   9.0060   0.3693  327.454   7.1261  334.307   6.8750 -6.853027 9.901841 
1 1 1    6   26    6 o  333.025   5.2983   8.9308   0.2835   9.1211   0.3838   8.7020   0.4208  336.261   7.1021  328.276   7.9761 7.985016 10.67980 
1 1 1    6   26    7 o   79.641   9.1779   0.5208   0.1153   0.5943   0.1600   0.4414   0.1663   84.533   12.128   72.022   14.862 12.51060 19.18235 
1 1 1    6   26    8 o  102.772   7.9137   0.8616   0.1297   0.9209   0.1729   0.7853   0.1961  105.734   10.307   96.862   12.921 8.872200 16.52823 
1 1 1    6   26    9 o  122.932   7.5078   1.2342   0.1476   1.0951   0.2128   1.3633   0.2049  114.425   11.737  128.442   10.008 -14.01603 15.42481 
1 1 1    6   26   10 o   53.143   13.578   0.2501   0.1164   0.0809   0.1592   0.4444   0.1706   39.890   16.097   70.343   15.507 -30.45274 22.35113 
1 1 1    6   26   11 o   75.930   12.527   0.5101   0.1475   0.6093   0.1992   0.3897   0.2195   81.057   15.864   62.776   19.607 18.28048 25.22123 
1 1 1    6   26   12 o   45.264   15.321   0.1907   0.1326   0.1729   0.1829   0.2103   0.1925   45.159   17.558   47.924   18.170 -2.765385 25.26752 
1 1 1    6   26   13 o   40.528   15.648   0.1453   0.1445   0.3529   0.1987  -0.0877   0.2105   56.076   18.754   33.366   15.632 22.70925 24.41444 
1 1 1    6   26   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   27    0 o  246.532   7.0446   4.9055   0.2786   4.9055   0.2786   4.9055   0.2786  246.532   7.0446  246.532   7.0446 0.000000 0.000000 
1 1 1    6   27    1 o  196.497   5.2464   3.1061   0.1657   3.2083   0.2383   3.0106   0.2304  199.584   7.4310  193.335   7.4169 6.248505 10.49905 
1 1 1    6   27    2 o   33.717   12.544   0.0702   0.0908   0.1136   0.1274   0.0253   0.1295   41.186   14.935   34.512   14.291 6.673813 20.67086 
1 1 1    6   27    3 o  695.460   4.8620   38.910   0.5434   38.405   0.7800   39.387   0.7573  690.462   7.0302  699.307   6.7393 -8.844543 9.738720 
1 1 1    6   27    4 o  126.483   7.2115   1.2937   0.1460   1.3147   0.2221   1.2777   0.1937  126.980   10.992  125.373   9.6888 1.606865 14.65243 
1 1 1    6   27    5 o  254.747   5.1395   5.2247   0.2104   5.3931   0.3048   5.0714   0.2908  258.554   7.3356  250.742   7.2170 7.811890 10.29058 
1 1 1    6   27    6 o  198.570   5.5641   3.1777   0.1776   3.1278   0.2515   3.2272   0.2507  196.698   7.9579  199.824   7.8056 -3.126205 11.14701 
1 1 1    6   27    7 o   91.396   8.1166   0.6822   0.1180   0.7241   0.1643   0.6377   0.1695   93.535   11.152   87.384   12.417 6.151283 16.68998 
1 1 1    6   27    8 o  118.987   8.1470   1.1571   0.1548   1.1784   0.2216   1.1367   0.2164  119.029   11.740  116.904   11.676 2.125137 16.55778 
1 1 1    6   27    9 o   40.544   14.223   0.1271   0.1146   0.3596   0.1604  -0.1154   0.1638   63.555   15.778   30.600   14.150 32.95485 21.19327 
1 1 1    6   27   10 o   96.437   9.4650   0.7807   0.1448   0.6210   0.1944   0.9798   0.2170   83.209   15.093  106.255   12.979 -23.04562 19.90606 
1 1 1    6   27   11 o   97.109   10.212   0.8088   0.1570   0.9724   0.2163   0.6268   0.2281  104.495   13.175   80.134   18.139 24.36044 22.41857 
1 1 1    6   27   12 o   32.427   13.684   0.0394   0.1222   0.1261   0.1694  -0.0547   0.1764   41.392   16.640   32.673   14.953 8.718571 22.37153 
1 1 1    6   27   13 o   41.126   15.598   0.1601   0.1419   0.1077   0.1988   0.2146   0.2025   39.884   17.163   45.775   18.267 -5.890667 25.06459 
1 1 1    6   28    0 o  470.951   6.6569   17.874   0.5036   17.874   0.5036   17.874   0.5036  470.951   6.6569  470.951   6.6569 0.000000 0.000000 
1 1 1    6   28    1 o  341.647   4.8795   9.3906   0.2679   9.4167   0.3662   9.3606   0.3930  341.931   6.6642  340.846   7.1743 1.085510 9.791927 
1 1 1    6   28    2 o  324.160   4.9352   8.4550   0.2571   8.2214   0.3538   8.7162   0.3742  319.438   6.8923  328.886   7.0803 -9.448029 9.880987 
1 1 1    6   28    3 o   67.185   10.120   0.3731   0.1059   0.2204   0.1438   0.5537   0.1564   51.845   15.819   81.733   12.289 -29.88818 20.03198 
1 1 1    6   28    4 o  118.553   6.9858   1.1374   0.1325   0.9937   0.1955   1.2594   0.1802  110.130   11.204  124.484   9.0695 -14.35373 14.41495 
1 1 1    6   28    5 o  220.405   5.3886   3.9139   0.1909   3.9854   0.2663   3.8384   0.2737  222.132   7.4609  217.943   7.8135 4.189178 10.80353 
1 1 1    6   28    6 o   90.770   7.9655   0.6722   0.1150   0.7236   0.1632   0.6214   0.1621   93.575   11.066   86.404   12.001 7.171684 16.32433 
1 1 1    6   28    7 o  130.296   6.8712   1.3786   0.1434   1.3179   0.2098   1.4318   0.1964  126.524   10.409  132.225   9.3018 -5.701309 13.95956 
1 1 1    6   28    8 o  149.030   6.9331   1.8046   0.1660   1.8707   0.2433   1.7470   0.2271  150.478   10.121  145.534   9.7688 4.944305 14.06663 
1 1 1    6   28    9 o   77.082   10.484   0.5026   0.1265   0.3743   0.1687   0.6676   0.1912   64.303   16.300   87.453   14.087 -23.14957 21.54397 
1 1 1    6   28   10 f  127.254   7.6555   1.3399   0.1558   1.3977   0.2263   1.2879   0.2149  127.971   11.113  122.884   10.999 5.087402 15.63585 
1 1 1    6   28   11 o   63.245   14.669   0.3732   0.1462   0.4555   0.2009   0.2806   0.2131   67.799   18.102   54.084   19.353 13.71515 26.49916 
1 1 1    6   28   12 o   62.040   13.594   0.3637   0.1318   0.5477   0.1856   0.1767   0.1872   74.550   15.973   44.992   17.684 29.55839 23.82940 
1 1 1    6   29    0 o  217.239   6.7844   3.8152   0.2363   3.8152   0.2363   3.8152   0.2363  217.239   6.7844  217.239   6.7844 0.000000 0.000000 
1 1 1    6   29    1 o  132.298   6.0367   1.4098   0.1283   1.3149   0.1775   1.5138   0.1858  127.306   8.7266  136.667   8.5042 -9.360565 12.18499 
1 1 1    6   29    2 o   74.817   8.2243   0.4573   0.0972   0.2647   0.1352   0.6640   0.1400   55.962   14.802   90.071   9.8338 -34.10921 17.77091 
1 1 1    6   29    3 o  147.303   5.9831   1.7485   0.1416   1.6391   0.1920   1.8792   0.2098  142.168   8.4410  152.234   8.6106 -10.06630 12.05796 
1 1 1    6   29    4 o  192.537   5.6440   2.9877   0.1746   3.2699   0.2571   2.7459   0.2380  201.121   7.9538  184.295   8.0348 16.82675 11.30582 
1 1 1    6   29    5 o  138.545   6.1637   1.5493   0.1372   1.8458   0.1976   1.2732   0.1907  150.746   8.1889  124.842   9.5784 25.90361 12.60177 
1 1 1    6   29    6 o  108.023   7.2230   0.9493   0.1247   1.1587   0.1769   0.7427   0.1757  118.935   9.3302   94.430   11.839 24.50456 15.07390 
1 1 1    6   29    7 o   99.453   8.2745   0.8113   0.1310   1.2032   0.1984   0.5080   0.1745  120.628   10.334   76.673   14.701 43.95576 17.96945 
1 1 1    6   29    8 o   55.315   14.277   0.2694   0.1278   0.0157   0.1819   0.5164   0.1795   38.428   16.473   76.617   15.115 -38.18901 22.35665 
1 1 1    6   29    9 o   50.565   13.632   0.2273   0.1133   0.3099   0.1591   0.1423   0.1613   58.281   16.334   44.146   16.659 14.13495 23.33049 
1 1 1    6   29   10 o   63.705   13.902   0.3677   0.1383   0.3049   0.2012   0.4239   0.1905   56.747   18.869   66.608   17.550 -9.860493 25.76883 
1 1 1    6   29   11 f   71.342   12.955   0.4610   0.1431   0.7100   0.2098   0.2445   0.1956   86.913   15.591   51.043   18.505 35.87015 24.19732 
1 1 1    6   29   12 o   37.077   14.845   0.1009   0.1342   0.0315   0.1774   0.1937   0.2053   35.871   15.808   45.825   18.354 -9.953522 24.22351 
1 1 1    6   30    0 o  191.522   7.0940   2.9732   0.2177   2.9732   0.2177   2.9732   0.2177  191.522   7.0940  191.522   7.0940 0.000000 0.000000 
1 1 1    6   30    1 o  186.799   5.3891   2.8107   0.1618   2.9372   0.2276   2.6815   0.2300  190.742   7.4245  182.200   7.8556 8.541534 10.80894 
1 1 1    6   30    2 o  273.944   4.9381   6.0434   0.2174   6.0085   0.3308   6.0700   0.2884  272.741   7.5476  274.310   6.5426 -1.569672 9.988573 
1 1 1    6   30    3 o  281.039   4.9419   6.3624   0.2232   6.3770   0.3054   6.3457   0.3270  281.049   6.7618  280.256   7.2604 0.7938232 9.921466 
1 1 1    6   30    4 o   77.717   9.2954   0.4972   0.1138   0.5071   0.1634   0.4879   0.1585   77.496   13.620   76.020   13.469 1.475853 19.15532 
1 1 1    6   30    5 o   48.620   12.592   0.2017   0.0992   0.0912   0.1373   0.3221   0.1434   39.705   15.276   61.130   14.761 -21.42540 21.24236 
1 1 1    6   30    6 o   93.169   8.0582   0.7112   0.1195   0.7064   0.1632   0.7168   0.1754   92.013   11.270   92.441   12.097 -0.4283829 16.53338 
1 1 1    6   30    7 o  150.188   6.7368   1.8329   0.1626   2.0305   0.2345   1.6500   0.2256  157.010   9.3367  141.219   10.007 15.79007 13.68619 
1 1 1    6   30    8 o  102.904   9.1620   0.8801   0.1499   0.8823   0.2116   0.8780   0.2125  101.213   13.333  100.911   13.437 0.3023529 18.92891 
1 1 1    6   30    9 o  138.794   7.7470   1.5901   0.1721   1.5310   0.2347   1.6588   0.2531  134.419   10.960  139.670   11.377 -5.251068 15.79736 
1 1 1    6   30   10 o   62.812   13.247   0.3554   0.1295   0.1227   0.1750   0.6368   0.1925   42.812   17.014   83.613   14.871 -40.80120 22.59697 
1 1 1    6   30   11 o   35.207   14.497   0.0654   0.1323  -0.1000   0.1773   0.2732   0.1987   31.210   14.530   52.559   18.700 -21.34989 23.68103 
1 1 1    6   31    0 o  301.526   6.7721   7.3589   0.3278   7.3589   0.3278   7.3589   0.3278  301.526   6.7721  301.526   6.7721 0.000000 0.000000 
1 1 1    6   31    1 o  200.026   5.3116   3.2249   0.1707   3.2265   0.2635   3.2237   0.2242  199.641   8.2126  199.762   6.9832 -0.1207886 10.78015 
1 1 1    6   31    2 o  169.657   6.0584   2.3229   0.1652   2.3051   0.2511   2.3364   0.2193  168.256   9.3221  169.871   8.0343 -1.614761 12.30656 
1 1 1    6   31    3 o  148.048   5.7642   1.7689   0.1371   1.6343   0.1909   1.9126   0.1972  141.705   8.4188  153.422   8.0258 -11.71677 11.63142 
1 1 1    6   31    4 o  196.865   5.4680   3.1285   0.1730   3.1180   0.2577   3.1371   0.2334  195.972   8.1815  196.762   7.3821 -0.7902679 11.01962 
1 1 1    6   31    5 o  220.481   5.6165   3.9290   0.1990   3.7872   0.3019   4.0380   0.2646  215.576   8.7148  223.040   7.3829 -7.463730 11.42168 
1 1 1    6   31    6 o  121.228   7.4053   1.2001   0.1436   1.3018   0.2141   1.1170   0.1935  125.202   10.747  115.999   10.494 9.203163 15.02125 
1 1 1    6   31    7 o   89.631   9.9581   0.6712   0.1410   0.7527   0.1989   0.5888   0.2000   93.513   13.634   81.583   15.825 11.92976 20.88794 
1 1 1    6   31    8 o  114.122   8.8336   1.0809   0.1607   0.9652   0.2296   1.1921   0.2251  105.378   13.899  118.342   12.002 -12.96469 18.36369 
1 1 1    6   31    9 o   77.180   11.056   0.5118   0.1332   0.6933   0.1830   0.3071   0.1943   88.921   13.207   57.469   18.509 31.45183 22.73771 
1 1 1    6   31   10 o   69.490   12.753   0.4326   0.1372   0.4306   0.1908   0.4348   0.1973   66.502   17.585   66.577   18.009 -0.7517242E-01 25.17051 
1 1 1    6   32    0 o  220.666   8.7572   3.9815   0.3094   3.9815   0.3094   3.9815   0.3094  220.666   8.7572  220.666   8.7572 0.000000 0.000000 
1 1 1    6   32    1 o  171.550   5.5522   2.3749   0.1531   2.1703   0.2206   2.5647   0.2125  163.323   8.4355  177.970   7.4306 -14.64644 11.24151 
1 1 1    6   32    2 o  187.332   6.3085   2.8365   0.1899   2.5640   0.2681   3.1110   0.2691  177.215   9.4473  195.702   8.5561 -18.48761 12.74592 
1 1 1    6   32    3 o  256.973   5.2049   5.3297   0.2149   5.5167   0.3012   5.1355   0.3068  260.917   7.1828  251.618   7.5887 9.299210 10.44898 
1 1 1    6   32    4 o  106.923   7.3344   0.9322   0.1253   0.9611   0.1897   0.9098   0.1668  107.582   11.133  104.968   10.010 2.613640 14.97157 
1 1 1    6   32    5 o   94.973   8.2240   0.7409   0.1243   0.9052   0.1773   0.5823   0.1742  104.307   10.733   82.494   13.617 21.81278 17.33804 
1 1 1    6   32    6 o   85.893   8.8496   0.6109   0.1204   0.7282   0.1690   0.4900   0.1716   92.947   11.564   74.845   14.790 18.10264 18.77458 
1 1 1    6   32    7 o   55.156   15.010   0.2703   0.1366   0.3858   0.1905   0.1481   0.1960   65.043   17.738   47.023   18.204 18.01978 25.41678 
1 1 1    6   32    8 o   43.055   14.866   0.1517   0.1250   0.0261   0.1730   0.2887   0.1807   37.728   16.116   56.436   17.814 -18.70779 24.02250 
1 1 1    6   32    9 o   46.046   15.082   0.1868   0.1287   0.3349   0.1724   0.0001   0.1935   59.639   17.100   37.724   16.570 21.91539 23.81114 
1 1 1    6   32   10 o   58.010   28.151  -0.0849   0.8211  -0.0849   0.8211   0.0000   0.0000   58.010   28.151  ?   ?  0.000000 28.15101 
1 1 1    6   33    0 o  175.464   9.3698   2.5415   0.2625   2.5415   0.2625   2.5415   0.2625  175.464   9.3698  175.464   9.3698 0.000000 0.000000 
1 1 1    6   33    1 o  143.864   6.2447   1.6740   0.1444   1.5266   0.2143   1.7967   0.1954  136.379   9.8422  148.460   8.2218 -12.08026 12.82452 
1 1 1    6   33    2 o  147.672   7.0652   1.7679   0.1677   1.6226   0.2379   1.9114   0.2363  140.308   10.630  152.659   9.6840 -12.35062 14.37948 
1 1 1    6   33    3 o   66.356   10.139   0.3686   0.1047   0.2824   0.1422   0.4706   0.1546   57.000   15.235   74.187   13.467 -17.18739 20.33417 
1 1 1    6   33    4 o   64.001   10.982   0.3465   0.1089   0.4560   0.1500   0.2245   0.1583   72.931   13.288   51.686   16.713 21.24526 21.35194 
1 1 1    6   33    5 o   41.506   13.957   0.1382   0.1100   0.0618   0.1477   0.2335   0.1650   38.098   15.459   52.454   17.070 -14.35593 23.02958 
1 1 1    6   33    6 o   44.406   14.532   0.1641   0.1195   0.1079   0.1687   0.2207   0.1693   42.773   16.796   51.266   17.310 -8.492390 24.11974 
1 1 1    6   33    7 o  116.506   8.0872   1.1188   0.1505   1.2926   0.2120   0.9423   0.2136  124.124   10.735  104.816   12.957 19.30820 16.82607 
1 1 1    6   33    8 f   35.434   14.100   0.0686   0.1204   0.1071   0.1780   0.0361   0.1633   42.648   17.089   37.228   15.772 5.419563 23.25485 
1 1 1    6   33    9 o   59.773   26.866   0.2102   0.5390   0.2102   0.5390   0.0000   0.0000   59.773   26.866  ?   ?  0.000000 26.86560 
1 1 1    6   34    0 o  355.017   7.5925   10.294   0.4327   10.294   0.4327   10.294   0.4327  355.017   7.5925  355.017   7.5925 0.000000 0.000000 
1 1 1    6   34    1 o  116.540   6.7624   1.1046   0.1261   0.9946   0.1808   1.2087   0.1759  109.654   10.386  121.354   9.0874 -11.69997 13.80047 
1 1 1    6   34    2 o   60.916   11.237   0.3147   0.1059   0.2194   0.1559   0.3965   0.1444   51.270   16.590   67.850   13.714 -16.58064 21.52436 
1 1 1    6   34    3 o  181.603   6.2592   2.6723   0.1827   3.0520   0.2824   2.3992   0.2395  193.176   9.0970  171.182   8.7361 21.99329 12.61249 
1 1 1    6   34    4 o   80.220   9.7964   0.5359   0.1237   0.6968   0.1883   0.4139   0.1640   90.407   13.365   68.707   15.249 21.69928 20.27709 
1 1 1    6   34    5 f   33.380   13.564   0.0442   0.1139   0.0360   0.1625   0.0521   0.1597   37.829   15.862   38.534   15.905 -0.7050972 22.46286 
1 1 1    6   34    6 o   60.822   13.205   0.3234   0.1254   0.2472   0.1854   0.3875   0.1702   53.739   18.116   65.709   16.215 -11.96984 24.31265 
1 1 1    6   34    7 o   59.160   14.719   0.3141   0.1394   0.3140   0.2031   0.3142   0.1915   58.659   18.929   58.618   18.319 0.4104614E-01 26.34190 
1 1 1    6   34    8 o   93.789   32.292   1.1413   0.5895   1.1413   0.5895   0.0000   0.0000   93.789   32.292  ?   ?  0.000000 32.29194 
1 1 1    6   35    0 o  319.875   7.8086   8.3840   0.4009   8.3840   0.4009   8.3840   0.4009  319.875   7.8086  319.875   7.8086 0.000000 0.000000 
1 1 1    6   35    1 o  249.357   5.9595   5.0328   0.2388   5.1275   0.3508   4.9510   0.3260  250.655   8.7098  246.507   8.2290 4.148499 11.98232 
1 1 1    6   35    2 o   89.595   8.4047   0.6602   0.1196   0.6864   0.1665   0.6323   0.1719   90.413   11.734   86.382   12.771 4.030563 17.34298 
1 1 1    6   35    3 o   72.589   9.6973   0.4395   0.1103   0.3744   0.1552   0.5059   0.1567   65.386   15.080   76.897   13.157 -11.51097 20.01297 
1 1 1    6   35    4 o   71.321   10.092   0.4266   0.1124   0.4664   0.1584   0.3863   0.1596   73.368   13.945   66.220   15.307 7.148170 20.70670 
1 1 1    6   35    5 o  195.085   6.4343   3.0937   0.2017   3.2505   0.2845   2.9352   0.2860  198.922   8.9013  188.777   9.4276 10.14511 12.96580 
1 1 1    6   35    6 o  103.365   8.9172   0.8874   0.1467   0.7898   0.2082   0.9835   0.2066   95.233   14.028  107.401   12.187 -12.16801 18.58212 
1 1 1    6   35    7 o   79.570   31.751   0.7402   0.6119   0.7402   0.6119   0.0000   0.0000   79.570   31.751  ?   ?  0.000000 31.75105 
1 1 1    6   36    0 o  149.153   9.5349   1.8628   0.2264   1.8628   0.2264   1.8628   0.2264  149.153   9.5349  149.153   9.5349 0.000000 0.000000 
1 1 1    6   36    1 o   77.545   9.5510   0.4999   0.1165   0.4549   0.1688   0.5408   0.1610   72.247   15.031   79.631   13.030 -7.383629 19.89262 
1 1 1    6   36    2 o   95.624   7.8715   0.7501   0.1199   0.8475   0.1622   0.6328   0.1780  101.032   10.125   86.113   13.293 14.91896 16.70931 
1 1 1    6   36    3 o   87.377   8.6552   0.6307   0.1199   0.6113   0.1635   0.6533   0.1765   84.833   12.353   87.532   12.938 -2.699104 17.88840 
1 1 1    6   36    4 o   60.718   12.383   0.3190   0.1167   0.1580   0.1619   0.4936   0.1685   45.931   16.805   75.106   14.486 -29.17427 22.18732 
1 1 1    6   36    5 o   47.886   19.856   0.1060   0.2505   0.2553   0.4197   0.0233   0.3123   62.170   25.733   48.309   21.139 13.86079 33.30214 
1 1 1    6   37    0 o   65.015   16.728   0.4291   0.1511   0.4291   0.1511   0.4291   0.1511   65.015   16.728   65.015   16.728 0.000000 0.000000 
1 1 1    6   37    1 o   55.644   12.943   0.2691   0.1135   0.2492   0.1502   0.2958   0.1735   53.475   16.129   57.890   17.313 -4.414516 23.66201 
1 1 1    6   37    2 f   59.464   18.538   0.3138   0.1963   0.1631   0.2646   0.4983   0.2927   52.181   20.860   73.044   22.616 -20.86356 30.76697 
1 1 1    6   37    3 f   77.920   24.219   0.5876   0.3353   0.5876   0.3353   0.0000   0.0000   77.920   24.219  ?   ?  0.000000 24.21906 
1 1 1    7    1    0 o  684.810   4.6758   37.688   0.5145   37.688   0.5145   37.688   0.5145  684.810   4.6758  684.810   4.6758 0.000000 0.000000 
1 1 1    7    1    1 o  1445.89   4.0700  167.991   0.9457  167.721   1.3349  168.264   1.3399  1444.67   5.7500  1447.01   5.7621 -2.339233 8.140265 
1 1 1    7    1    2 o  1019.14   3.9489   83.461   0.6467   83.790   0.9176   83.137   0.9116  1021.11   5.5922  1017.12   5.5773 3.984924 7.898056 
1 1 1    7    1    3 o  294.839   3.4935   6.9852   0.1655   6.9402   0.2387   7.0269   0.2297  293.876   5.0551  295.710   4.8338 -1.833557 6.994251 
1 1 1    7    1    4 o  701.969   3.8530   39.597   0.4346   39.457   0.6160   39.735   0.6134  700.698   5.4702  703.161   5.4283 -2.463440 7.706516 
1 1 1    7    1    5 o  1028.78   4.0150   85.053   0.6638   86.824   0.9539   83.392   0.9242  1039.35   5.7113  1018.60   5.6462 20.74512 8.031054 
1 1 1    7    1    6 o  271.543   4.1879   5.9265   0.1827   6.2646   0.2615   5.6038   0.2555  279.137   5.8297  264.000   6.0221 15.13669 8.381583 
1 1 1    7    1    7 o  329.521   4.7820   8.7306   0.2532   8.7485   0.3450   8.7098   0.3728  329.762   6.5107  328.996   7.0518 0.7660217 9.597766 
1 1 1    7    1    8 o  334.030   4.0961   8.9695   0.2199   9.0497   0.3225   8.8998   0.3005  335.428   5.9838  332.658   5.6214 2.769958 8.210123 
1 1 1    7    1    9 o  121.099   5.0502   1.1792   0.0983   1.0958   0.1375   1.2661   0.1405  116.461   7.3864  125.248   7.0088 -8.787453 10.18242 
1 1 1    7    1   10 o  375.968   5.0152   11.366   0.3030   11.651   0.4212   11.060   0.4363  380.523   6.8872  370.717   7.3233 9.805969 10.05309 
1 1 1    7    1   11 o  380.712   5.2966   11.658   0.3240   11.374   0.5002   11.864   0.4254  375.742   8.2846  383.917   6.8945 -8.175568 10.77821 
1 1 1    7    1   12 o  270.870   5.2489   5.9042   0.2285   5.7652   0.3430   6.0150   0.3063  267.398   7.9833  273.243   6.9756 -5.844696 10.60152 
1 1 1    7    1   13 o   59.928   13.149   0.3041   0.1232   0.2765   0.1840   0.3265   0.1657   57.854   17.936   61.911   16.398 -4.056561 24.30185 
1 1 1    7    1   14 o   99.619   10.542   0.8208   0.1662   0.6337   0.2288   1.0300   0.2419   85.327   17.276  110.657   13.910 -25.32983 22.18004 
1 1 1    7    1   15 o   34.222   14.283   0.0340   0.1308   0.5179   0.2283  -0.2028   0.1597   74.541   19.000   26.920   12.898 47.62030 22.96485 
1 1 1    7    1   16 o   48.465   15.115   0.2228   0.1305   0.1234   0.1875   0.3162   0.1817   42.451   17.345   56.054   17.882 -13.60285 24.91158 
1 1 1    7    1   17 o   30.386   13.300   0.0402   0.1237   0.0402   0.1805   0.0401   0.1699   33.768   15.326   33.218   14.992 0.5496597 21.43910 
1 1 1    7    1   18 o   45.718   17.254   0.3965   0.1731   0.6291   0.2711   0.2365   0.2249   45.691   19.850   34.570   16.184 11.12103 25.61094 
1 1 1    7    1   19 o   32.432   14.148   0.2562   0.1389   0.0896   0.2003   0.4107   0.1929   25.317   12.590   34.008   15.590 -8.691227 20.03941 
1 1 1    7    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    0 o   36.686   8.4861   0.1240   0.0435   0.1240   0.0435   0.1240   0.0435   36.686   8.4861   36.686   8.4861 0.000000 0.000000 
1 1 1    7    2    1 o  1090.08   4.0153   95.484   0.7034   95.120   0.9919   95.853   0.9976  1087.96   5.6733  1092.14   5.6842 -4.184082 8.030916 
1 1 1    7    2    2 o  214.652   3.3818   3.7023   0.1167   3.7276   0.1648   3.6770   0.1651  215.377   4.7621  213.910   4.8037 1.466537 6.764116 
1 1 1    7    2    3 o  1047.50   3.9023   88.170   0.6569   88.731   0.9319   87.617   0.9261  1050.78   5.5189  1044.16   5.5190 6.614014 7.804969 
1 1 1    7    2    4 o  319.312   3.6119   8.1932   0.1853   8.1285   0.2676   8.2528   0.2570  318.034   5.2353  320.460   4.9900 -2.425446 7.232450 
1 1 1    7    2    5 o  489.366   3.5951   19.245   0.2827   19.568   0.4131   18.960   0.3878  493.422   5.2097  485.697   4.9681 7.725677 7.198845 
1 1 1    7    2    6 o  154.065   4.0081   1.9078   0.0992   1.9665   0.1472   1.8589   0.1344  156.386   5.8568  152.055   5.4988 4.330017 8.033559 
1 1 1    7    2    7 o  178.633   4.3051   2.5654   0.1236   2.5659   0.1782   2.5648   0.1716  178.599   6.2082  178.570   5.9784 0.2947998E-01 8.618726 
1 1 1    7    2    8 o  283.262   4.2287   6.4503   0.1925   6.5585   0.2782   6.3509   0.2666  285.551   6.0633  281.004   5.9035 4.546600 8.462562 
1 1 1    7    2    9 o  386.745   4.2228   12.024   0.2624   11.968   0.3669   12.083   0.3755  385.747   5.9195  387.592   6.0289 -1.845306 8.449124 
1 1 1    7    2   10 o  682.434   4.9429   37.448   0.5421   37.763   0.7884   37.165   0.7465  685.027   7.1622  679.620   6.8350 5.407166 9.900253 
1 1 1    7    2   11 o  335.418   5.1495   9.0490   0.2776   8.3536   0.4243   9.5692   0.3670  322.020   8.1994  344.809   6.6229 -22.78873 10.54005 
1 1 1    7    2   12 o  186.309   5.6462   2.7940   0.1690   2.8064   0.2448   2.7826   0.2337  186.542   8.1648  185.777   7.8297 0.7650452 11.31234 
1 1 1    7    2   13 o  104.498   8.4549   0.8888   0.1408   0.9530   0.2047   0.8312   0.1939  107.551   12.051  100.300   12.285 7.250320 17.20926 
1 1 1    7    2   14 o  172.599   7.2001   2.4154   0.1997   2.4560   0.2806   2.3737   0.2843  173.000   10.139  169.956   10.459 3.044250 14.56618 
1 1 1    7    2   15 o  112.008   9.5383   1.0466   0.1701   0.9759   0.2664   1.0953   0.2209  104.532   16.397  113.238   12.340 -8.706284 20.52194 
1 1 1    7    2   16 o   81.083   12.087   0.5910   0.1527   0.6522   0.2125   0.5258   0.2195   81.472   16.790   71.068   18.895 10.40367 25.27676 
1 1 1    7    2   17 o   26.606   12.537  -0.0645   0.1388  -0.1109   0.1834  -0.0021   0.2126   28.614   13.739   33.593   15.729 -4.978802 20.88451 
1 1 1    7    2   18 f   53.783   17.460   0.5040   0.1726   0.4940   0.2710   0.5108   0.2240   40.393   18.503   45.391   18.794 -4.998283 26.37312 
1 1 1    7    2   19 o   29.182   13.437   0.2019   0.1455   0.3334   0.2062   0.0716   0.2053   30.420   14.597   24.931   12.454 5.489326 19.18734 
1 1 1    7    3    0 o  1285.90   5.5303  132.878   1.1427  132.878   1.1427  132.878   1.1427  1285.90   5.5303  1285.90   5.5303 0.000000 0.000000 
1 1 1    7    3    1 o  1415.87   4.1718  161.088   0.9492  161.121   1.3108  161.052   1.3764  1415.96   5.7605  1415.65   6.0503 0.3126221 8.354007 
1 1 1    7    3    2 o  815.604   3.8563   53.453   0.5054   54.299   0.6840   52.435   0.7502  822.011   5.1779  807.763   5.7790 14.24768 7.759371 
1 1 1    7    3    3 o  585.265   4.3207   27.525   0.4064   28.096   0.5253   26.675   0.6412  591.280   5.5287  576.109   6.9261 15.17151 8.862125 
1 1 1    7    3    4 o  718.460   3.9154   41.480   0.4520   41.672   0.6100   41.245   0.6733  720.093   5.2714  716.375   5.8484 3.717041 7.873454 
1 1 1    7    3    5 o  497.215   3.5408   19.867   0.2829   19.799   0.3999   19.935   0.4003  496.324   5.0141  498.026   5.0016 -1.702118 7.082196 
1 1 1    7    3    6 o  364.596   3.6517   10.684   0.2140   10.382   0.3010   10.992   0.3041  359.353   5.2130  369.757   5.1186 -10.40411 7.305803 
1 1 1    7    3    7 o  360.765   4.0683   10.463   0.2359   10.691   0.3256   10.210   0.3422  364.612   5.5564  356.282   5.9763 8.330444 8.160239 
1 1 1    7    3    8 o  122.281   4.9660   1.2023   0.0976   1.2211   0.1415   1.1851   0.1348  122.981   7.1908  121.169   6.9501 1.811783 10.00058 
1 1 1    7    3    9 o  213.754   4.8691   3.6736   0.1673   3.7807   0.2406   3.5734   0.2326  216.779   6.9077  210.753   6.8688 6.025055 9.741515 
1 1 1    7    3   10 o  716.876   5.0448   41.324   0.5812   41.499   0.8160   41.144   0.8279  718.125   7.0709  715.026   7.2054 3.098267 10.09530 
1 1 1    7    3   11 o  183.997   5.6971   2.7237   0.1685   2.5548   0.2439   2.8778   0.2330  178.061   8.5225  189.032   7.6690 -10.97087 11.46496 
1 1 1    7    3   12 o  497.964   5.0142   19.953   0.4012   19.730   0.6012   20.132   0.5388  494.726   7.5626  499.903   6.7068 -5.177246 10.10812 
1 1 1    7    3   13 o  140.924   7.0915   1.6073   0.1601   1.8861   0.2322   1.3549   0.2210  152.261   9.5386  128.709   10.784 23.55229 14.39695 
1 1 1    7    3   14 o  185.479   7.3780   2.7918   0.2199   2.5687   0.2957   3.0677   0.3289  176.747   10.458  193.129   10.639 -16.38194 14.91863 
1 1 1    7    3   15 o  131.109   8.6926   1.4245   0.1821   1.0803   0.2782   1.6825   0.2409  110.007   16.225  141.475   10.674 -31.46775 19.42072 
1 1 1    7    3   16 o   55.393   14.614   0.2954   0.1320   0.2152   0.1941   0.3643   0.1800   48.024   18.235   59.644   17.582 -11.61954 25.33068 
1 1 1    7    3   17 o   27.349   12.798  -0.0446   0.1404   0.0981   0.2019  -0.1783   0.1954   36.450   16.407   27.558   13.453 8.892342 21.21706 
1 1 1    7    3   18 o   37.187   15.620   0.2516   0.1580   0.2442   0.2271   0.2584   0.2200   34.215   16.096   34.830   16.205 -0.6151276 22.84048 
1 1 1    7    3   19 o   26.804   12.698   0.1444   0.1460   0.0815   0.2003   0.2156   0.2131   24.963   12.443   27.333   13.484 -2.369986 18.34785 
1 1 1    7    4    0 o  487.902   5.0665   19.134   0.3971   19.134   0.3971   19.134   0.3971  487.902   5.0665  487.902   5.0665 0.000000 0.000000 
1 1 1    7    4    1 o  799.591   3.8415   51.375   0.4936   51.422   0.6619   51.315   0.7408  799.935   5.1493  799.093   5.7690 0.8426514 7.732857 
1 1 1    7    4    2 f  1467.63   4.3926  173.086   1.0360  173.702   1.4010  172.343   1.5388  1470.18   5.9301  1464.39   6.5392 5.789795 8.827615 
1 1 1    7    4    3 o  729.099   3.9936   42.717   0.4679   42.857   0.6418   42.558   0.6836  730.260   5.4694  727.700   5.8454 2.559814 8.005182 
1 1 1    7    4    4 o  360.880   3.6120   10.465   0.2095   10.347   0.2960   10.584   0.2965  358.814   5.1327  362.900   5.0845 -4.085541 7.224701 
1 1 1    7    4    5 o  645.394   3.9695   33.476   0.4117   33.447   0.5819   33.506   0.5826  645.028   5.6136  645.602   5.6152 -0.5738525 7.939938 
1 1 1    7    4    6 o  144.122   4.1873   1.6697   0.0970   1.6864   0.1361   1.6525   0.1382  144.809   5.8503  143.344   5.9987 1.465103 8.379183 
1 1 1    7    4    7 o  231.510   4.4406   4.3088   0.1652   4.1771   0.2369   4.4336   0.2305  227.873   6.4689  234.782   6.1098 -6.909042 8.898139 
1 1 1    7    4    8 o  295.505   4.4626   7.0200   0.2119   6.9680   0.3231   7.0593   0.2808  294.305   6.8308  296.272   5.8971 -1.966919 9.024166 
1 1 1    7    4    9 o  171.402   4.8723   2.3620   0.1342   2.2171   0.1985   2.4839   0.1821  165.992   7.4431  175.727   6.4485 -9.735596 9.847989 
1 1 1    7    4   10 o  235.512   4.8980   4.4599   0.1854   4.4630   0.2647   4.4569   0.2597  235.504   6.9951  235.351   6.8655 0.1535950 9.801355 
1 1 1    7    4   11 o  322.693   5.0080   8.3753   0.2597   8.1178   0.3750   8.6125   0.3600  317.509   7.3502  327.088   6.8482 -9.579437 10.04608 
1 1 1    7    4   12 o  418.818   5.0257   14.115   0.3382   13.466   0.4617   14.867   0.4969  408.777   7.0292  429.490   7.1994 -20.71320 10.06186 
1 1 1    7    4   13 o  160.835   6.9949   2.0886   0.1808   1.9089   0.2477   2.2937   0.2645  153.026   10.128  167.864   9.8491 -14.83778 14.12764 
1 1 1    7    4   14 o  158.279   7.8239   2.0368   0.1990   1.8542   0.2661   2.2687   0.2998  149.735   11.138  165.627   11.332 -15.89189 15.88888 
1 1 1    7    4   15 o  132.770   8.8812   1.4646   0.1884   1.2519   0.2722   1.6602   0.2610  119.520   14.465  139.733   11.734 -20.21330 18.62568 
1 1 1    7    4   16 o   89.006   10.253   0.6951   0.1440   0.6487   0.2002   0.7447   0.2071   81.470   15.865   88.064   15.185 -6.593361 21.96131 
1 1 1    7    4   17 o   44.300   16.792   0.2511   0.1644   0.2852   0.2162   0.2043   0.2531   44.791   18.499   40.901   18.395 3.890091 26.08765 
1 1 1    7    4   18 o   32.815   14.592   0.1731   0.1545   0.1482   0.2176   0.1984   0.2194   31.347   15.030   32.702   15.514 -1.355169 21.60032 
1 1 1    7    4   19 o   23.971   11.695   0.0575   0.1471  -0.0549   0.2073   0.1714   0.2086   22.853   11.557   26.356   13.064 -3.503500 17.44176 
1 1 1    7    5    0 o  887.937   5.0368   63.361   0.7187   63.361   0.7187   63.361   0.7187  887.937   5.0368  887.937   5.0368 0.000000 0.000000 
1 1 1    7    5    1 o  1130.31   3.8046  102.663   0.6911  101.762   0.9699  103.591   0.9849  1125.30   5.3635  1135.37   5.3980 -10.06677 7.609592 
1 1 1    7    5    2 o  693.021   3.7881   38.593   0.4219   38.599   0.5964   38.587   0.5969  693.046   5.3548  692.938   5.3600 0.1079102 7.576500 
1 1 1    7    5    3 o  232.709   3.4262   4.3516   0.1281   4.4443   0.1817   4.2598   0.1807  235.167   4.8083  230.234   4.8838 4.933533 6.853564 
1 1 1    7    5    4 o  410.060   3.4898   13.512   0.2300   13.496   0.3258   13.529   0.3246  409.781   4.9482  410.284   4.9231 -0.5027161 6.980087 
1 1 1    7    5    5 o  403.216   3.9062   13.067   0.2531   13.259   0.3598   12.879   0.3561  406.111   5.5135  400.246   5.5367 5.864685 7.813673 
1 1 1    7    5    6 o  185.302   4.6327   2.7605   0.1380   2.7654   0.2038   2.7564   0.1874  185.403   6.8419  185.119   6.2986 0.2840118 9.299701 
1 1 1    7    5    7 o  329.612   4.5225   8.7342   0.2395   8.6434   0.3587   8.8073   0.3218  327.782   6.8100  330.918   6.0518 -3.135773 9.110504 
1 1 1    7    5    8 o   75.068   7.5696   0.4580   0.0901   0.5038   0.1598   0.4368   0.1090   77.943   13.233   73.031   9.5163 4.911736 16.29982 
1 1 1    7    5    9 o  555.838   4.4684   24.837   0.3991   25.302   0.5913   24.448   0.5409  560.850   6.5612  551.342   6.1052 9.508179 8.962301 
1 1 1    7    5   10 o  318.040   4.9763   8.1335   0.2543   7.5485   0.3725   8.6446   0.3481  306.235   7.5685  327.786   6.6092 -21.55038 10.04805 
1 1 1    7    5   11 o  521.878   4.9151   21.906   0.4122   22.122   0.6172   21.731   0.5538  524.129   7.3277  519.585   6.6330 4.543640 9.883958 
1 1 1    7    5   12 o   51.340   13.530   0.2219   0.1132   0.1518   0.1643   0.2853   0.1562   47.004   16.970   58.239   16.134 -11.23545 23.41581 
1 1 1    7    5   13 o  209.278   6.1784   3.5333   0.2078   3.6164   0.2980   3.4547   0.2899  211.293   8.7771  206.522   8.7337 4.771133 12.38204 
1 1 1    7    5   14 o  268.292   6.8320   5.8392   0.2946   5.5450   0.4033   6.1755   0.4312  260.217   9.6451  274.544   9.7735 -14.32690 13.73133 
1 1 1    7    5   15 o   35.038   14.326   0.0533   0.1280  -0.0402   0.1807   0.1477   0.1814   35.057   15.671   45.505   17.545 -10.44784 23.52427 
1 1 1    7    5   16 o   40.453   14.931   0.1445   0.1282   0.0911   0.1762   0.2044   0.1868   39.116   16.467   46.466   17.830 -7.350098 24.27066 
1 1 1    7    5   17 f   26.924   12.699  -0.0519   0.1431  -0.2212   0.1881   0.1805   0.2204   25.714   12.682   39.266   17.444 -13.55221 21.56716 
1 1 1    7    5   18 o   63.791   16.175   0.6156   0.1661   1.2698   0.2667   0.2014   0.2122   81.735   20.376   32.598   15.403 49.13742 25.54256 
1 1 1    7    5   19 o   25.020   12.012   0.1011   0.1400   0.1459   0.2053   0.0622   0.1915   25.659   12.759   24.204   12.081 1.455360 17.57084 
1 1 1    7    6    0 o  347.304   5.0438   9.6987   0.2814   9.6987   0.2814   9.6987   0.2814  347.304   5.0438  347.304   5.0438 0.000000 0.000000 
1 1 1    7    6    1 o  508.996   3.4882   20.818   0.2853   20.689   0.4021   20.949   0.4049  507.390   4.9319  510.580   4.9346 -3.189880 6.976675 
1 1 1    7    6    2 o  574.722   3.4291   26.542   0.3167   26.223   0.4455   26.867   0.4503  571.242   4.8531  578.209   4.8462 -6.967590 6.858405 
1 1 1    7    6    3 o  432.708   3.5346   15.046   0.2458   15.001   0.3568   15.087   0.3391  432.030   5.1390  433.274   4.8697 -1.243866 7.079814 
1 1 1    7    6    4 o  821.543   3.7338   54.241   0.4929   54.492   0.6997   53.993   0.6945  823.364   5.2885  819.588   5.2733 3.776733 7.468356 
1 1 1    7    6    5 o  634.702   3.8655   32.379   0.3943   32.190   0.5845   32.537   0.5341  632.721   5.7483  636.162   5.2243 -3.441589 7.767679 
1 1 1    7    6    6 f  216.146   4.2701   3.7556   0.1483   4.0942   0.2261   3.4999   0.1965  225.617   6.2364  208.613   5.8616 17.00369 8.558648 
1 1 1    7    6    7 o  310.973   4.1383   7.7734   0.2068   7.7302   0.3059   7.8098   0.2806  310.028   6.1407  311.644   5.6033 -1.616608 8.313015 
1 1 1    7    6    8 o   84.148   6.3185   0.5727   0.0848   0.5552   0.1239   0.5882   0.1164   82.489   9.5217   85.045   8.6338 -2.556114 12.85326 
1 1 1    7    6    9 o  250.616   4.6373   5.0494   0.1868   5.4492   0.2697   4.6810   0.2589  260.281   6.4475  241.228   6.6784 19.05310 9.282838 
1 1 1    7    6   10 o  353.342   4.9546   10.039   0.2813   9.6017   0.3976   10.478   0.3981  345.409   7.1633  360.853   6.8655 -15.44431 9.922055 
1 1 1    7    6   11 o  407.227   5.4394   13.342   0.3560   13.195   0.5332   13.459   0.4781  404.666   8.1989  408.811   7.2779 -4.144989 10.96311 
1 1 1    7    6   12 o  314.910   5.2260   7.9823   0.2645   7.8650   0.3763   8.0968   0.3718  312.293   7.4984  316.893   7.3001 -4.600006 10.46508 
1 1 1    7    6   13 f   98.105   9.8380   0.7894   0.1530   0.5564   0.2158   1.0251   0.2170   80.438   17.213  111.345   12.335 -30.90646 21.17658 
1 1 1    7    6   14 o  348.518   6.3902   9.8474   0.3579   9.2423   0.5301   10.354   0.4852  335.604   9.8288  356.171   8.4766 -20.56750 12.97918 
1 1 1    7    6   15 o   31.977   13.796   0.0060   0.1292  -0.0088   0.1775   0.0227   0.1884   36.071   15.855   38.577   16.653 -2.506596 22.99345 
1 1 1    7    6   16 o   92.621   10.295   0.7605   0.1506   0.9287   0.2097   0.5812   0.2165   99.322   13.488   73.536   18.376 25.78588 22.79494 
1 1 1    7    6   17 o   25.650   12.126  -0.0560   0.1318  -0.1738   0.1809   0.0777   0.1926   26.017   12.752   34.178   15.635 -8.161020 20.17571 
1 1 1    7    6   18 o   40.554   16.095   0.3171   0.1564   0.5978   0.2444   0.1222   0.2036   44.876   19.162   30.199   14.495 14.67723 24.02643 
1 1 1    7    6   19 o   20.597   10.254  -0.0536   0.1343   0.0418   0.1948  -0.1401   0.1855   23.615   11.845   20.889   10.604 2.725908 15.89765 
1 1 1    7    7    0 o  805.170   4.9987   52.101   0.6467   52.101   0.6467   52.101   0.6467  805.170   4.9987  805.170   4.9987 0.000000 0.000000 
1 1 1    7    7    1 o  786.968   3.5431   49.766   0.4481   49.354   0.6302   50.187   0.6372  783.669   5.0041  790.255   5.0177 -6.585449 7.086480 
1 1 1    7    7    2 o  281.464   4.0144   6.3663   0.1816   6.3559   0.2288   6.3840   0.2984  281.222   5.0631  281.823   6.5889 -0.6011047 8.309569 
1 1 1    7    7    3 o  316.651   3.7590   8.0578   0.1913   7.9102   0.2753   8.1954   0.2659  313.709   5.4613  319.320   5.1826 -5.611053 7.528932 
1 1 1    7    7    4 o  178.402   4.2351   2.5581   0.1214   2.5257   0.1809   2.5846   0.1638  177.235   6.3506  179.302   5.6851 -2.067673 8.523544 
1 1 1    7    7    5 o   55.947   6.3489   0.2550   0.0561   0.3148   0.0842   0.2073   0.0752   61.932   8.7004   49.890   9.7239 12.04176 13.04801 
1 1 1    7    7    6 o  183.589   4.2991   2.7094   0.1268   2.4940   0.1811   2.9166   0.1776  176.090   6.4013  190.444   5.8047 -14.35376 8.641256 
1 1 1    7    7    7 o  302.824   3.9730   7.3710   0.1933   7.2478   0.2717   7.4974   0.2752  300.226   5.6312  305.353   5.6083 -5.127075 7.947533 
1 1 1    7    7    8 o  562.741   4.2445   25.456   0.3838   25.259   0.5473   25.646   0.5384  560.437   6.0772  564.730   5.9332 -4.293396 8.493240 
1 1 1    7    7    9 o  329.286   4.7367   8.7172   0.2506   8.7541   0.3499   8.6784   0.3592  329.892   6.6007  328.450   6.8054 1.441528 9.480635 
1 1 1    7    7   10 o  541.656   5.0453   23.593   0.4392   23.639   0.6075   23.543   0.6356  541.978   6.9753  540.838   7.3126 1.139771 10.10590 
1 1 1    7    7   11 o  224.143   5.7786   4.0428   0.2081   4.0469   0.2968   4.0388   0.2919  224.086   8.2434  223.871   8.1145 0.2151794 11.56716 
1 1 1    7    7   12 o  234.364   5.6995   4.4232   0.2147   4.3320   0.3061   4.5115   0.3011  231.653   8.2227  236.444   7.9243 -4.791016 11.41960 
1 1 1    7    7   13 o  258.931   6.3815   5.4141   0.2655   5.2618   0.3631   5.5894   0.3894  254.668   8.8712  262.371   9.2349 -7.702988 12.80554 
1 1 1    7    7   14 o   99.412   10.710   0.8243   0.1684   0.8301   0.2431   0.8189   0.2335   97.650   16.052   97.237   15.458 0.4128799 22.28510 
1 1 1    7    7   15 o  129.786   8.4539   1.4030   0.1754   1.2634   0.2367   1.5728   0.2611  120.740   12.374  134.976   12.167 -14.23647 17.35385 
1 1 1    7    7   16 o   35.433   14.161   0.0925   0.1219  -0.0294   0.1667   0.2325   0.1787   32.020   14.608   47.404   17.603 -15.38482 22.87496 
1 1 1    7    7   17 o   73.564   13.326   0.5884   0.1517   0.5809   0.2187   0.5953   0.2107   60.991   19.638   63.423   19.100 -2.432693 27.39439 
1 1 1    7    7   18 f   35.999   15.251   0.2454   0.1527  -0.2121   0.2175   0.6901   0.2145   24.011   12.105   55.086   19.444 -31.07463 22.90467 
1 1 1    7    7   19 o   21.774   10.758   0.0045   0.1375   0.2999   0.2076  -0.2261   0.1834   27.762   13.619   19.610   10.009 8.151333 16.90118 
1 1 1    7    8    0 o  400.780   4.9982   12.914   0.3218   12.914   0.3218   12.914   0.3218  400.780   4.9982  400.780   4.9982 0.000000 0.000000 
1 1 1    7    8    1 o  333.177   3.3539   8.9203   0.1796   8.9832   0.2543   8.8577   0.2536  334.332   4.7338  331.988   4.7529 2.344391 6.708168 
1 1 1    7    8    2 o  815.513   3.8055   53.446   0.4987   53.527   0.7381   53.378   0.6766  816.050   5.6281  814.935   5.1662 1.114990 7.639651 
1 1 1    7    8    3 o  544.854   3.9354   23.859   0.3446   23.855   0.5097   23.862   0.4676  544.735   5.8228  544.833   5.3408 -0.9790039E-01 7.901224 
1 1 1    7    8    4 o  584.359   4.0055   27.447   0.3761   27.104   0.5548   27.738   0.5117  580.580   5.9461  587.373   5.4213 -6.792664 8.046515 
1 1 1    7    8    5 o  413.941   4.0676   13.773   0.2706   13.892   0.3820   13.653   0.3833  415.648   5.7185  412.049   5.7894 3.599701 8.137471 
1 1 1    7    8    6 o  403.449   4.0963   13.084   0.2656   13.074   0.3845   13.093   0.3673  403.212   5.9342  403.516   5.6636 -0.3045349 8.203106 
1 1 1    7    8    7 o  274.729   4.0734   6.0667   0.1798   5.9406   0.2518   6.1981   0.2570  271.808   5.7639  277.636   5.7595 -5.828094 8.148289 
1 1 1    7    8    8 o  497.627   4.1113   19.905   0.3288   20.331   0.4669   19.485   0.4630  502.837   5.7783  492.260   5.8530 10.57675 8.224771 
1 1 1    7    8    9 o  611.096   4.7574   30.023   0.4672   30.396   0.6467   29.616   0.6757  614.719   6.5467  606.739   6.9296 7.979919 9.533048 
1 1 1    7    8   10 o  764.244   4.9016   46.967   0.6020   46.486   0.8490   47.453   0.8537  760.020   6.9513  767.884   6.9182 -7.863586 9.807302 
1 1 1    7    8   11 o  491.566   5.2032   19.440   0.4110   20.175   0.6005   18.793   0.5638  500.431   7.4674  483.021   7.2632 17.40924 10.41708 
1 1 1    7    8   12 o  341.336   5.4578   9.3822   0.2994   9.2606   0.4124   9.5176   0.4352  338.770   7.5762  343.378   7.8871 -4.607758 10.93644 
1 1 1    7    8   13 o  159.277   7.6688   2.0546   0.1963   2.2617   0.2667   1.8099   0.2899  166.360   10.024  148.107   12.292 18.25340 15.86081 
1 1 1    7    8   14 o  180.424   7.7076   2.6555   0.2235   2.6911   0.3163   2.6200   0.3158  179.934   10.992  177.459   11.129 2.474472 15.64235 
1 1 1    7    8   15 o   64.192   13.262   0.3704   0.1323   0.4957   0.1894   0.2510   0.1848   72.589   16.598   52.376   18.079 20.21362 24.54272 
1 1 1    7    8   16 o   74.442   12.144   0.5205   0.1403   0.2174   0.1973   0.8301   0.1994   45.899   18.121   92.406   13.855 -46.50681 22.81043 
1 1 1    7    8   17 o   33.794   14.313   0.1187   0.1345   0.2654   0.1895  -0.0302   0.1909   41.814   17.297   29.714   14.201 12.10042 22.37947 
1 1 1    7    8   18 o   28.263   13.107   0.0867   0.1421   0.1959   0.2066  -0.0112   0.1957   31.843   15.091   26.581   13.076 5.261503 19.96827 
1 1 1    7    8   19 o   28.660   13.249   0.2382   0.1435   0.1115   0.2008   0.3706   0.2052   23.938   12.009   28.779   13.991 -4.841846 18.43809 
1 1 1    7    9    0 o  971.858   6.7408   75.926   1.0526   75.926   1.0526   75.926   1.0526  971.858   6.7408  971.858   6.7408 0.000000 0.000000 
1 1 1    7    9    1 f  166.133   3.7844   2.2181   0.1010   2.3054   0.1429   2.1308   0.1429  169.356   5.2502  162.816   5.4610 6.540024 7.575403 
1 1 1    7    9    2 o  251.258   3.7677   5.0736   0.1521   4.9532   0.2158   5.1926   0.2145  248.230   5.4097  254.161   5.2517 -5.931641 7.539577 
1 1 1    7    9    3 o  345.963   4.2316   9.6203   0.2353   9.5804   0.3395   9.6572   0.3263  345.179   6.1202  346.570   5.8593 -1.391022 8.472757 
1 1 1    7    9    4 o  388.625   4.0884   12.140   0.2553   11.971   0.3507   12.330   0.3725  385.845   5.6559  391.582   5.9189 -5.736755 8.186753 
1 1 1    7    9    5 o  231.951   4.1943   4.3246   0.1563   4.3200   0.2212   4.3291   0.2210  231.784   5.9393  232.027   5.9264 -0.2431793 8.390278 
1 1 1    7    9    6 o  100.856   4.9112   0.8177   0.0796   0.7900   0.1130   0.8451   0.1122   98.843   7.1607  102.275   6.8650 -3.431953 9.919881 
1 1 1    7    9    7 o  232.290   4.1615   4.3371   0.1553   4.6026   0.2226   4.0851   0.2169  239.251   5.7894  225.395   5.9883 13.85590 8.329233 
1 1 1    7    9    8 o  862.038   4.2677   59.732   0.5912   60.626   0.8398   58.855   0.8324  868.287   6.0188  855.507   6.0547 12.78003 8.537257 
1 1 1    7    9    9 o  235.567   4.8089   4.4614   0.1820   4.4001   0.2559   4.5243   0.2591  233.871   6.8080  237.150   6.7978 -3.278778 9.620765 
1 1 1    7    9   10 o  118.716   6.5701   1.1376   0.1249   1.1844   0.1826   1.0965   0.1711  120.853   9.4793  116.284   9.2313 4.569565 13.23152 
1 1 1    7    9   11 o  223.354   5.9395   4.0154   0.2132   4.3719   0.3068   3.6828   0.2964  232.874   8.1996  213.694   8.6313 19.17926 11.90518 
1 1 1    7    9   12 o  332.428   5.6200   8.9018   0.3002   8.9629   0.4268   8.8420   0.4224  333.138   7.9726  330.891   7.9434 2.247467 11.25431 
1 1 1    7    9   13 o  129.970   8.4711   1.3774   0.1760   1.3264   0.2473   1.4297   0.2504  126.506   12.320  131.487   11.984 -4.980911 17.18735 
1 1 1    7    9   14 o  132.650   8.3996   1.4470   0.1781   1.4531   0.2648   1.4421   0.2408  131.015   12.737  131.103   11.546 -0.8796692E-01 17.19079 
1 1 1    7    9   15 o   62.289   13.660   0.3539   0.1330   0.4684   0.1990   0.2615   0.1787   69.374   17.772   52.748   17.787 16.62583 25.14402 
1 1 1    7    9   16 o   61.436   14.484   0.3852   0.1407   0.3230   0.2127   0.4335   0.1875   51.739   19.206   61.527   17.892 -9.787533 26.24914 
1 1 1    7    9   17 o   30.407   13.726   0.0588   0.1425   0.0719   0.2152   0.0486   0.1901   33.166   15.622   31.740   14.865 1.425543 21.56420 
1 1 1    7    9   18 o   39.281   16.006   0.3147   0.1591   0.3585   0.2200   0.2667   0.2305   36.427   16.680   33.150   15.777 3.276844 22.95973 
1 1 1    7    9   19 o   27.507   13.928   0.6408   0.3070   0.5372   0.4834   0.7108   0.3975   24.344   12.607   25.889   13.305 -1.545002 18.32898 
1 1 1    7   10    0 o  309.091   7.6333   7.6947   0.3786   7.6947   0.3786   7.6947   0.3786  309.091   7.6333  309.091   7.6333 0.000000 0.000000 
1 1 1    7   10    1 o  251.795   4.1837   5.0957   0.1693   5.0262   0.2272   5.1825   0.2538  250.040   5.6550  253.883   6.2206 -3.843552 8.406817 
1 1 1    7   10    2 o  425.293   3.6696   14.537   0.2508   14.849   0.3575   14.234   0.3520  429.778   5.1757  420.791   5.2050 8.987000 7.340348 
1 1 1    7   10    3 o  491.366   4.1974   19.407   0.3314   19.628   0.4659   19.180   0.4716  494.066   5.8678  488.397   6.0091 5.669525 8.398829 
1 1 1    7   10    4 o  281.402   3.9447   6.3647   0.1784   6.3915   0.2506   6.3371   0.2540  281.949   5.5307  280.743   5.6297 1.206055 7.891858 
1 1 1    7   10    5 o  232.266   4.1281   4.3362   0.1541   4.2306   0.2166   4.4442   0.2192  229.382   5.8762  235.103   5.8025 -5.721542 8.258210 
1 1 1    7   10    6 o  131.289   4.6460   1.3856   0.0980   1.4170   0.1394   1.3548   0.1379  132.741   6.5351  129.626   6.6404 3.114517 9.316722 
1 1 1    7   10    7 o  493.619   4.0309   19.584   0.3197   19.749   0.4514   19.419   0.4530  495.608   5.6681  491.446   5.7355 4.162628 8.063667 
1 1 1    7   10    8 o  267.578   4.5882   5.7555   0.1973   5.8836   0.2791   5.6277   0.2789  270.478   6.4223  264.525   6.5604 5.953674 9.180717 
1 1 1    7   10    9 o  116.522   6.1033   1.0950   0.1139   0.9084   0.1587   1.2930   0.1635  105.786   9.4366  126.485   8.0858 -20.69904 12.42695 
1 1 1    7   10   10 o  111.839   7.1593   1.0110   0.1280   1.0474   0.1907   0.9811   0.1727  113.455   10.579  109.866   9.8875 3.588364 14.48021 
1 1 1    7   10   11 o  306.153   6.1072   7.5461   0.3005   7.8127   0.4361   7.3051   0.4146  311.193   8.7202  300.934   8.5728 10.25946 12.22839 
1 1 1    7   10   12 o  123.195   8.1834   1.2320   0.1611   1.1217   0.2225   1.3534   0.2335  116.816   12.027  128.552   11.421 -11.73626 16.58547 
1 1 1    7   10   13 o   97.841   9.9283   0.7892   0.1539   0.7340   0.2143   0.8482   0.2213   92.877   14.858  100.225   14.132 -7.347717 20.50556 
1 1 1    7   10   14 o   79.842   11.065   0.5401   0.1381   0.2297   0.1985   0.8319   0.1924   52.758   18.697   98.808   12.390 -46.04924 22.42990 
1 1 1    7   10   15 o  140.847   7.8559   1.6574   0.1771   1.6498   0.2626   1.6637   0.2398  137.071   12.045  138.760   10.842 -1.688736 16.20605 
1 1 1    7   10   16 o   57.382   15.133   0.3509   0.1415   0.1975   0.2013   0.5008   0.1990   43.386   17.878   65.035   18.281 -21.64882 25.57000 
1 1 1    7   10   17 o   51.259   16.861   0.3840   0.1608   0.2034   0.2332   0.5477   0.2220   37.038   17.039   54.709   19.732 -17.67189 26.07082 
1 1 1    7   10   18 o   24.514   11.920  -0.0224   0.1492   0.0579   0.2069  -0.1092   0.2153   27.938   13.682   25.078   12.561 2.859896 18.57327 
1 1 1    7   11    0 o   46.305   18.746   0.2404   0.1365   0.2404   0.1365   0.2404   0.1365   46.305   18.746   46.305   18.746 0.000000 0.000000 
1 1 1    7   11    1 o  435.240   4.6595   15.227   0.3259   14.924   0.4326   15.626   0.4956  430.809   6.2484  440.778   6.9969 -9.968994 9.380767 
1 1 1    7   11    2 o  684.865   4.3274   37.701   0.4763   37.352   0.6692   38.060   0.6779  681.557   6.1101  687.982   6.1320 -6.425537 8.656504 
1 1 1    7   11    3 o  788.809   4.4046   50.014   0.5583   49.672   0.7797   50.375   0.7999  785.958   6.1734  791.486   6.2886 -5.528503 8.812387 
1 1 1    7   11    4 o  446.855   4.3045   16.050   0.3091   16.307   0.4378   15.795   0.4364  450.336   6.0499  443.207   6.1279 7.129822 8.611194 
1 1 1    7   11    5 o  114.591   4.7443   1.0555   0.0874   1.0444   0.1234   1.0667   0.1237  113.757   6.7821  114.976   6.7235 -1.219040 9.550012 
1 1 1    7   11    6 o  491.585   3.9687   19.423   0.3135   19.585   0.4416   19.257   0.4452  493.567   5.5673  489.415   5.6606 4.152161 7.939590 
1 1 1    7   11    7 o  153.247   4.7327   1.8878   0.1166   1.9185   0.1642   1.8566   0.1654  154.456   6.6165  151.941   6.7754 2.514893 9.470160 
1 1 1    7   11    8 f  472.662   4.6119   17.959   0.3503   17.640   0.4858   18.306   0.5056  468.327   6.4547  477.082   6.5950 -8.754486 9.228079 
1 1 1    7   11    9 o   47.259   11.805   0.1872   0.0894   0.2958   0.1312   0.0932   0.1221   59.333   13.990   39.022   14.538 20.31037 20.17648 
1 1 1    7   11   10 o  274.488   5.0756   6.0598   0.2239   6.0448   0.3044   6.0775   0.3305  274.031   6.9119  274.729   7.4855 -0.6974792 10.18854 
1 1 1    7   11   11 o  114.843   8.9117   1.0709   0.1632   1.1442   0.2217   0.9844   0.2410  118.278   11.824  109.191   14.062 9.087456 18.37246 
1 1 1    7   11   12 o  153.672   6.9313   1.9065   0.1712   1.9180   0.2492   1.8962   0.2355  153.390   10.166  152.620   9.6532 0.7704926 14.01935 
1 1 1    7   11   13 o   43.917   15.272   0.1478   0.1320   0.2579   0.1932   0.0513   0.1808   55.801   18.489   40.821   16.892 14.98018 25.04326 
1 1 1    7   11   14 o   77.071   11.696   0.5087   0.1403   0.4545   0.1990   0.5623   0.1979   70.335   17.638   79.122   16.109 -8.787193 23.88690 
1 1 1    7   11   15 o   28.845   12.907  -0.0248   0.1229  -0.0585   0.1802   0.0045   0.1682   33.094   15.133   34.799   15.360 -1.704418 21.56230 
1 1 1    7   11   16 o   29.299   13.234  -0.0005   0.1327   0.1995   0.1814  -0.2305   0.1946   42.630   17.191   27.005   13.234 15.62473 21.69522 
1 1 1    7   11   17 o   33.967   14.739   0.1383   0.1491   0.3185   0.2111  -0.0414   0.2108   41.656   17.797   29.274   14.219 12.38165 22.77991 
1 1 1    7   11   18 o   37.977   15.821   0.3101   0.1601   0.2851   0.2271   0.3348   0.2258   32.929   15.669   34.409   16.143 -1.479538 22.49665 
1 1 1    7   12    0 o  723.013   6.9258   42.037   0.8045   42.037   0.8045   42.037   0.8045  723.013   6.9258  723.013   6.9258 0.000000 0.000000 
1 1 1    7   12    1 o  652.532   4.1079   34.223   0.4308   33.994   0.6068   34.457   0.6116  650.238   5.8068  654.646   5.8138 -4.408020 8.217028 
1 1 1    7   12    2 o  287.512   3.7430   6.6437   0.1729   6.5879   0.2357   6.7086   0.2545  286.272   5.1245  288.871   5.4816 -2.599426 7.503881 
1 1 1    7   12    3 o  375.704   5.4497   11.348   0.3290   11.113   0.4157   11.741   0.5383  371.741   6.9591  381.990   8.7694 -10.24820 11.19516 
1 1 1    7   12    4 o  368.915   4.1367   10.939   0.2452   10.685   0.3163   11.321   0.3882  364.567   5.3998  375.228   6.4383 -10.66150 8.402929 
1 1 1    7   12    5 o  388.735   4.1583   12.146   0.2598   11.949   0.3425   12.411   0.3985  385.536   5.5285  392.887   6.3122 -7.350128 8.390974 
1 1 1    7   12    6 o  124.975   5.0801   1.2555   0.1020   1.3007   0.1388   1.2024   0.1505  126.999   6.8265  122.022   7.7133 4.976822 10.30031 
1 1 1    7   12    7 o  387.320   4.2834   12.058   0.2666   12.283   0.3663   11.805   0.3888  390.850   5.8314  383.153   6.3149 7.697235 8.595477 
1 1 1    7   12    8 o  339.097   4.8949   9.2442   0.2667   9.3058   0.3645   9.1733   0.3913  340.144   6.6688  337.685   7.2117 2.459442 9.822476 
1 1 1    7   12    9 o  254.892   5.4366   5.2249   0.2227   5.2006   0.2991   5.2550   0.3336  254.208   7.3214  255.489   8.1248 -1.280533 10.93690 
1 1 1    7   12   10 o  191.652   5.7204   2.9553   0.1762   3.2160   0.2418   2.6600   0.2573  199.828   7.5286  181.657   8.8128 18.17093 11.59078 
1 1 1    7   12   11 o  430.474   5.7091   14.921   0.3949   15.308   0.5606   14.539   0.5564  435.588   8.0094  424.473   8.1572 11.11462 11.43198 
1 1 1    7   12   12 o   84.550   11.669   0.5936   0.1543   0.4261   0.2278   0.7358   0.2098   70.241   19.491   93.596   14.414 -23.35492 24.24193 
1 1 1    7   12   13 o  116.045   9.2965   1.1077   0.1719   0.9909   0.2580   1.2010   0.2306  107.579   15.358  119.921   12.131 -12.34178 19.57089 
1 1 1    7   12   14 o   73.228   12.037   0.4640   0.1367   0.2896   0.2007   0.6150   0.1868   56.629   18.847   83.349   14.468 -26.72012 23.76016 
1 1 1    7   12   15 o   49.321   14.506   0.2335   0.1226   0.3664   0.1817   0.1223   0.1662   59.639   17.687   40.867   16.464 18.77134 24.16376 
1 1 1    7   12   16 o   32.781   13.997   0.0717   0.1304   0.1299   0.1858   0.0153   0.1831   38.159   16.504   33.017   15.155 5.141544 22.40707 
1 1 1    7   12   17 o   35.569   15.388   0.1745   0.1616   0.1779   0.2322   0.1713   0.2250   35.313   16.503   35.116   16.356 0.1973228 23.23526 
1 1 1    7   12   18 o   30.566   14.126   0.1760   0.1630   0.0485   0.2319   0.3004   0.2291   27.252   13.552   32.550   15.556 -5.298374 20.63146 
1 1 1    7   13    0 o  1077.35   9.4668   93.370   1.6387   93.370   1.6387   93.370   1.6387  1077.35   9.4668  1077.35   9.4668 0.000000 0.000000 
1 1 1    7   13    1 o  128.882   5.2685   1.3353   0.1091   1.2252   0.1474   1.4688   0.1623  123.200   7.4800  134.928   7.5159 -11.72825 10.60373 
1 1 1    7   13    2 o  564.959   4.2985   25.654   0.3903   25.113   0.5234   26.331   0.5857  558.894   5.8273  572.267   6.3685 -13.37213 8.632227 
1 1 1    7   13    3 o  359.645   4.2290   10.396   0.2444   10.253   0.3329   10.563   0.3600  357.121   5.8000  362.461   6.1813 -5.339050 8.476366 
1 1 1    7   13    4 o  497.432   3.9967   19.887   0.3195   19.836   0.4334   19.947   0.4728  496.745   5.4297  498.106   5.9062 -1.360779 8.022762 
1 1 1    7   13    5 o  846.281   4.2497   57.563   0.5779   57.468   0.7810   57.676   0.8592  845.484   5.7485  846.966   6.3128 -1.481750 8.537966 
1 1 1    7   13    6 o  191.618   4.5864   2.9513   0.1412   2.9706   0.1908   2.9278   0.2101  192.217   6.1756  190.812   6.8518 1.404831 9.224103 
1 1 1    7   13    7 o  381.269   4.5929   11.685   0.2814   11.579   0.3753   11.821   0.4252  379.467   6.1553  383.389   6.9019 -3.922058 9.247892 
1 1 1    7   13    8 o  557.829   4.5983   25.015   0.4122   24.875   0.5438   25.205   0.6319  556.154   6.0850  559.750   7.0250 -3.595276 9.293937 
1 1 1    7   13    9 o  493.453   4.9031   19.580   0.3888   19.877   0.5230   19.212   0.5813  497.041   6.5475  488.559   7.4046 8.481659 9.884195 
1 1 1    7   13   10 o  658.604   4.9417   34.891   0.5230   35.236   0.7048   34.468   0.7803  661.562   6.6292  654.144   7.4230 7.418335 9.952248 
1 1 1    7   13   11 o  252.160   6.1790   5.1230   0.2504   5.1655   0.3548   5.0809   0.3534  252.858   8.7320  250.771   8.7691 2.086792 12.37516 
1 1 1    7   13   12 o  221.819   6.8541   3.9772   0.2443   3.8897   0.3440   4.0663   0.3471  218.689   9.7883  223.635   9.6578 -4.945694 13.75074 
1 1 1    7   13   13 o   88.348   10.663   0.6518   0.1483   0.6492   0.2128   0.6543   0.2068   86.275   15.939   86.843   15.384 -0.5686569 22.15183 
1 1 1    7   13   14 o   83.176   11.041   0.5929   0.1439   0.4712   0.2014   0.7198   0.2057   70.740   17.750   89.736   14.780 -18.99586 23.09780 
1 1 1    7   13   15 o   28.847   12.871  -0.0134   0.1213  -0.0670   0.1656   0.0486   0.1782   30.813   14.240   36.937   16.070 -6.124287 21.47192 
1 1 1    7   13   16 o   35.866   15.087   0.1174   0.1477  -0.2602   0.1857   0.7685   0.2439   25.129   12.432   75.626   19.824 -50.49652 23.39977 
1 1 1    7   13   17 o   28.607   13.504   0.0170   0.1624   0.1702   0.2334  -0.1268   0.2260   34.787   16.349   27.708   13.709 7.078737 21.33621 
1 1 1    7   13   18 o   33.480   14.859   0.2569   0.1595   0.3449   0.2281   0.1727   0.2231   32.822   15.641   28.888   14.160 3.933367 21.09865 
1 1 1    7   14    0 o  911.098   8.4845   66.763   1.2420   66.763   1.2420   66.763   1.2420  911.098   8.4845  911.098   8.4845 0.000000 0.000000 
1 1 1    7   14    1 o  262.901   4.6564   5.5553   0.1967   5.2706   0.2769   5.8454   0.2795  256.029   6.7302  269.637   6.4511 -13.60751 9.322660 
1 1 1    7   14    2 o  543.489   3.8215   23.739   0.3338   23.492   0.4701   23.989   0.4739  540.597   5.4116  546.289   5.3983 -5.691589 7.643784 
1 1 1    7   14    3 o  369.603   3.9953   10.979   0.2373   11.039   0.3318   10.916   0.3396  370.577   5.5712  368.489   5.7342 2.087433 7.994959 
1 1 1    7   14    4 o  199.968   4.1845   3.2138   0.1345   3.1462   0.1877   3.2850   0.1927  197.829   5.9044  202.144   5.9329 -4.315414 8.370287 
1 1 1    7   14    5 o  260.302   4.2623   5.4458   0.1783   5.4181   0.2457   5.4766   0.2591  259.605   5.8899  260.995   6.1777 -1.389648 8.535526 
1 1 1    7   14    6 o  416.628   4.6957   13.952   0.3144   14.231   0.4252   13.616   0.4670  420.707   6.2888  411.475   7.0624 9.231598 9.456520 
1 1 1    7   14    7 o  524.257   5.0837   22.095   0.4283   22.114   0.5695   22.071   0.6498  524.377   6.7582  523.782   7.7202 0.5940552 10.26036 
1 1 1    7   14    8 o  190.453   5.7739   2.9169   0.1767   2.9172   0.2427   2.9167   0.2578  190.389   7.9329  190.353   8.4275 0.3559875E-01 11.57388 
1 1 1    7   14    9 o  397.537   4.8389   12.708   0.3091   13.067   0.4372   12.349   0.4371  402.962   6.7515  391.715   6.9446 11.24695 9.685561 
1 1 1    7   14   10 o  168.914   6.5700   2.2975   0.1783   2.2062   0.2440   2.4022   0.2613  165.094   9.2351  172.260   9.4746 -7.166336 13.23084 
1 1 1    7   14   11 o  127.058   8.2730   1.3099   0.1680   1.1444   0.2325   1.4908   0.2431  117.960   12.452  135.044   11.304 -17.08452 16.81738 
1 1 1    7   14   12 o   97.656   9.8946   0.7847   0.1531   0.7241   0.2221   0.8396   0.2114   92.202   15.541  100.087   13.490 -7.884933 20.57907 
1 1 1    7   14   13 o   40.205   14.774   0.1146   0.1253   0.2007   0.1828   0.0384   0.1720   50.418   17.937   38.882   16.313 11.53660 24.24570 
1 1 1    7   14   14 o   44.739   14.896   0.1750   0.1254   0.1821   0.1803   0.1683   0.1744   47.258   17.657   46.021   17.330 1.236408 24.74047 
1 1 1    7   14   15 o   35.671   14.290   0.0928   0.1245   0.1221   0.1785   0.0651   0.1737   40.355   16.748   36.991   15.978 3.364677 23.14766 
1 1 1    7   14   16 o   34.594   14.350   0.1115   0.1309  -0.0372   0.1818   0.2719   0.1887   30.261   14.285   44.733   17.701 -14.47227 22.74628 
1 1 1    7   14   17 f   48.870   16.326   0.3597   0.1506   0.1471   0.2076   0.5958   0.2187   33.805   15.733   55.713   19.639 -21.90827 25.16384 
1 1 1    7   14   18 o   29.891   15.226   0.5583   0.4078   0.6303   0.5140   0.4362   0.6698   29.100   14.965   27.742   14.380 1.358595 20.75419 
1 1 1    7   15    0 o  424.578   7.1840   14.504   0.4898   14.504   0.4898   14.504   0.4898  424.578   7.1840  424.578   7.1840 0.000000 0.000000 
1 1 1    7   15    1 o  654.583   4.2482   34.437   0.4469   34.909   0.6386   33.984   0.6255  658.966   6.0308  650.185   5.9867 8.781067 8.497707 
1 1 1    7   15    2 o  391.834   3.7052   12.339   0.2333   12.006   0.3273   12.682   0.3327  386.484   5.2696  397.209   5.2118 -10.72534 7.411564 
1 1 1    7   15    3 o  532.605   3.9034   22.797   0.3341   22.307   0.4786   23.264   0.4666  526.779   5.6532  537.975   5.3974 -11.19623 7.816050 
1 1 1    7   15    4 o  301.616   4.2255   7.3114   0.2048   7.1646   0.2733   7.4995   0.3093  298.540   5.6967  305.421   6.3022 -6.881714 8.495302 
1 1 1    7   15    5 o  237.074   4.4026   4.5174   0.1677   4.5167   0.2271   4.5182   0.2488  237.026   5.9626  237.052   6.5305 -0.2558899E-01 8.843050 
1 1 1    7   15    6 o  462.506   4.7002   17.194   0.3493   17.185   0.4886   17.204   0.4996  462.290   6.5772  462.544   6.7219 -0.2541199 9.404480 
1 1 1    7   15    7 o  132.254   5.8939   1.4065   0.1253   1.4832   0.1698   1.3147   0.1856  135.550   7.8264  127.478   9.1206 8.072372 12.01819 
1 1 1    7   15    8 o  402.066   4.8863   12.998   0.3157   13.367   0.4318   12.573   0.4628  407.636   6.5913  395.282   7.2860 12.35373 9.825001 
1 1 1    7   15    9 o  273.693   5.1922   6.0249   0.2284   5.9562   0.3084   6.1083   0.3397  272.010   7.0563  275.415   7.6761 -3.404724 10.42663 
1 1 1    7   15   10 o  152.115   7.1350   1.8646   0.1744   1.7612   0.2266   2.0148   0.2732  147.355   9.6221  157.458   10.863 -10.10292 14.51201 
1 1 1    7   15   11 o  299.553   6.4374   7.2385   0.3099   7.1596   0.4200   7.3327   0.4591  297.411   8.7875  300.799   9.4979 -3.387207 12.93947 
1 1 1    7   15   12 o  187.650   7.3013   2.8541   0.2202   2.9439   0.3274   2.7801   0.2975  189.307   10.808  184.211   10.087 5.096054 14.78373 
1 1 1    7   15   13 o  119.857   8.3236   1.1827   0.1593   1.3319   0.2333   1.0522   0.2181  125.820   11.669  111.390   12.397 14.42953 17.02509 
1 1 1    7   15   14 o   61.552   13.321   0.3444   0.1279   0.3760   0.1838   0.3148   0.1782   62.121   17.608   57.057   17.641 5.063263 24.92484 
1 1 1    7   15   15 f   31.475   13.656   0.0316   0.1280   0.0291   0.1796   0.0343   0.1825   35.126   15.668   35.538   15.826 -0.4117584 22.26973 
1 1 1    7   15   16 f   49.196   16.077   0.3049   0.1463   0.3387   0.2113   0.2738   0.2027   47.116   18.703   43.747   17.972 3.369125 25.93808 
1 1 1    7   15   17 o   50.659   16.348   0.3886   0.1515   0.3985   0.2139   0.3786   0.2146   43.525   18.223   42.473   18.040 1.051952 25.64224 
1 1 1    7   16    0 o  289.236   7.5904   6.7391   0.3523   6.7391   0.3523   6.7391   0.3523  289.236   7.5904  289.236   7.5904 0.000000 0.000000 
1 1 1    7   16    1 o  333.968   4.2885   8.9639   0.2302   9.1334   0.3292   8.8018   0.3219  337.070   6.0774  330.896   6.0537 6.174622 8.578043 
1 1 1    7   16    2 o  199.838   3.9746   3.2094   0.1276   3.2874   0.1808   3.1320   0.1802  202.231   5.5638  197.390   5.6810 4.841675 7.951700 
1 1 1    7   16    3 o  460.118   3.9950   17.014   0.2954   16.919   0.4033   17.125   0.4339  458.784   5.4703  461.547   5.8497 -2.762939 8.008945 
1 1 1    7   16    4 o  538.947   4.2538   23.345   0.3684   23.482   0.4863   23.159   0.5645  540.482   5.5985  536.703   6.5450 3.778564 8.612788 
1 1 1    7   16    5 o  1144.83   4.7040  105.347   0.8654  104.587   1.1828  106.223   1.2695  1140.52   6.4536  1149.35   6.8736 -8.831787 9.428401 
1 1 1    7   16    6 o  346.439   4.6298   9.6474   0.2578   9.5474   0.3603   9.7522   0.3689  344.571   6.5072  348.243   6.5913 -3.671600 9.262252 
1 1 1    7   16    7 o  225.155   5.0774   4.0757   0.1837   4.0843   0.2532   4.0662   0.2670  225.333   6.9917  224.816   7.3903 0.5161133 10.17353 
1 1 1    7   16    8 f  608.062   4.6747   29.728   0.4568   29.816   0.6425   29.638   0.6495  608.771   6.5677  606.933   6.6596 1.838135 9.353321 
1 1 1    7   16    9 o  118.031   7.2311   1.1260   0.1365   1.1453   0.1863   1.1037   0.2006  118.743   9.8504  116.414   10.847 2.329247 14.65252 
1 1 1    7   16   10 o  312.272   5.8306   7.8528   0.2926   7.6289   0.3876   8.1491   0.4460  307.511   7.8445  317.667   8.7376 -10.15591 11.74232 
1 1 1    7   16   11 o  173.216   8.4355   2.4298   0.2348   2.4906   0.3084   2.3459   0.3622  174.548   11.052  168.677   13.474 5.870651 17.42694 
1 1 1    7   16   12 o  203.029   7.7152   3.3490   0.2517   3.3585   0.3723   3.3410   0.3417  201.642   11.536  201.547   10.586 0.9556580E-01 15.65735 
1 1 1    7   16   13 o   51.483   14.797   0.2349   0.1289   0.0493   0.1826   0.4194   0.1821   39.987   16.794   67.878   16.786 -27.89095 23.74448 
1 1 1    7   16   14 o   40.764   14.614   0.1413   0.1216   0.3633   0.1732  -0.0745   0.1708   60.693   17.051   31.712   14.585 28.98133 22.43814 
1 1 1    7   16   15 o   57.363   15.230   0.3475   0.1427   0.1155   0.2000   0.5884   0.2038   39.581   17.121   72.399   17.674 -32.81762 24.60722 
1 1 1    7   16   16 o   30.753   13.834   0.0448   0.1433  -0.0755   0.2023   0.1659   0.2029   29.749   14.322   37.972   16.810 -8.223267 22.08396 
1 1 1    7   16   17 o   24.063   11.724  -0.0821   0.1464  -0.0602   0.2014  -0.1066   0.2133   27.252   13.377   26.773   13.259 0.4788399 18.83466 
1 1 1    7   17    0 o  205.571   8.4409   3.4148   0.2778   3.4148   0.2778   3.4148   0.2778  205.571   8.4409  205.571   8.4409 0.000000 0.000000 
1 1 1    7   17    1 o  155.007   5.0658   1.9312   0.1262   1.9472   0.1791   1.9154   0.1779  155.621   7.1602  154.348   7.1705 1.273483 10.13336 
1 1 1    7   17    2 o  173.452   4.3380   2.4180   0.1209   2.5815   0.1687   2.2453   0.1734  179.204   5.8593  167.121   6.4551 12.08363 8.717762 
1 1 1    7   17    3 o  419.327   4.1739   14.132   0.2813   14.449   0.3751   13.723   0.4251  423.976   5.5051  413.159   6.4033 10.81711 8.444451 
1 1 1    7   17    4 o  724.872   4.4655   42.231   0.5202   42.574   0.6962   41.798   0.7826  727.724   5.9536  721.005   6.7541 6.718262 9.003492 
1 1 1    7   17    5 o  635.383   4.1577   32.447   0.4245   32.767   0.5984   32.124   0.6024  638.411   5.8323  632.110   5.9304 6.300354 8.317804 
1 1 1    7   17    6 o  469.674   4.7041   17.732   0.3550   16.945   0.5049   18.502   0.4994  459.019   6.8449  479.665   6.4783 -20.64569 9.424517 
1 1 1    7   17    7 o  742.072   4.6141   44.270   0.5502   45.184   0.7826   43.376   0.7737  749.499   6.4978  734.343   6.5567 15.15527 9.231063 
1 1 1    7   17    8 o  168.231   5.6950   2.2765   0.1540   2.1459   0.2138   2.4172   0.2219  163.243   8.1489  173.262   7.9708 -10.01883 11.39904 
1 1 1    7   17    9 o  330.646   5.0152   8.7951   0.2665   8.5811   0.3694   9.0272   0.3848  326.405   7.0428  334.769   7.1522 -8.364502 10.03767 
1 1 1    7   17   10 o  111.519   8.8691   1.0116   0.1576   0.9586   0.2113   1.0782   0.2367  107.893   12.412  114.360   13.119 -6.466492 18.05977 
1 1 1    7   17   11 f  174.888   8.0092   2.4778   0.2251   2.5272   0.3021   2.4161   0.3375  175.735   10.750  171.321   12.340 4.413818 16.36585 
1 1 1    7   17   12 o   39.984   15.414   0.0956   0.1400   0.3910   0.2177  -0.1128   0.1829   66.259   19.282   33.065   15.166 33.19457 24.53175 
1 1 1    7   17   13 o   51.697   14.758   0.2398   0.1287   0.2356   0.1781   0.2445   0.1861   51.881   17.754   52.764   18.145 -0.8834686 25.38563 
1 1 1    7   17   14 o  114.363   8.9031   1.1169   0.1623   0.9476   0.2150   1.3416   0.2476  101.532   13.511  121.671   12.859 -20.13976 18.65217 
1 1 1    7   17   15 o   84.363   12.497   0.6907   0.1643   0.8810   0.2325   0.5008   0.2322   89.728   16.739   61.444   20.266 28.28406 26.28452 
1 1 1    7   17   16 o   29.117   13.276   0.0197   0.1374  -0.0559   0.1866   0.1095   0.2032   29.297   14.012   35.464   16.160 -6.167351 21.38860 
1 1 1    7   17   17 o   24.892   11.970  -0.0283   0.1403  -0.1582   0.1921   0.1203   0.2054   24.465   12.193   31.121   14.834 -6.655491 19.20213 
1 1 1    7   18    0 o  104.729   9.8155   0.9050   0.1619   0.9050   0.1619   0.9050   0.1619  104.729   9.8155  104.729   9.8155 0.000000 0.000000 
1 1 1    7   18    1 o  495.741   4.6822   19.752   0.3730   20.138   0.5250   19.359   0.5300  500.496   6.5278  490.703   6.7216 9.793549 9.369746 
1 1 1    7   18    2 o  419.028   4.5229   14.112   0.3046   14.284   0.3701   13.752   0.5362  421.542   5.4628  413.518   8.0686 8.024323 9.743934 
1 1 1    7   18    3 o  486.920   4.3974   19.055   0.3441   18.900   0.4646   19.245   0.5120  484.870   5.9629  489.250   6.5128 -4.379242 8.830241 
1 1 1    7   18    4 o  277.842   4.3596   6.2045   0.1947   6.3245   0.2646   6.0630   0.2874  280.480   5.8702  274.603   6.5123 5.877014 8.767505 
1 1 1    7   18    5 o  175.279   5.2209   2.4698   0.1471   2.3580   0.2070   2.5835   0.2089  171.222   7.5249  179.229   7.2531 -8.007034 10.45138 
1 1 1    7   18    6 o  221.740   4.9230   3.9527   0.1754   3.9080   0.2451   3.9997   0.2511  220.424   6.9204  222.992   7.0083 -2.567291 9.849307 
1 1 1    7   18    7 o  314.809   4.6817   7.9679   0.2368   8.3203   0.3345   7.6135   0.3354  321.607   6.4725  307.626   6.7842 13.98077 9.376534 
1 1 1    7   18    8 o  292.692   4.9340   6.8898   0.2321   7.0562   0.3274   6.7217   0.3290  296.075   6.8804  288.956   7.0862 7.119324 9.876922 
1 1 1    7   18    9 o  224.034   5.5018   4.0399   0.1981   4.0942   0.2757   3.9819   0.2848  225.356   7.6125  222.209   7.9751 3.147293 11.02508 
1 1 1    7   18   10 o  103.460   9.2574   0.8736   0.1523   0.9504   0.2025   0.7736   0.2310  107.423   11.932   95.929   15.518 11.49377 19.57464 
1 1 1    7   18   11 o  116.236   9.1768   1.1057   0.1700   1.2943   0.2300   0.8784   0.2525  125.182   11.563  101.557   16.000 23.62525 19.74112 
1 1 1    7   18   12 o   53.670   14.416   0.2519   0.1270   0.3319   0.1882   0.1851   0.1720   61.080   17.973   48.748   17.392 12.33141 25.00967 
1 1 1    7   18   13 o   89.922   10.009   0.6866   0.1422   0.5097   0.1929   0.8971   0.2104   73.930   16.637  101.008   13.286 -27.07819 21.29096 
1 1 1    7   18   14 o   35.035   14.272   0.0767   0.1265  -0.0524   0.1726   0.2263   0.1859   32.070   14.719   47.974   17.925 -15.90435 23.19331 
1 1 1    7   18   15 o   38.138   15.182   0.1403   0.1396   0.1286   0.1958   0.1523   0.1990   38.964   16.898   40.196   17.231 -1.232121 24.13384 
1 1 1    7   18   16 o   27.570   12.834  -0.0134   0.1382   0.0793   0.1939  -0.1091   0.1971   33.804   15.546   28.286   13.742 5.517933 20.74850 
1 1 1    7   18   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   19    0 o   45.473   10.834   0.1920   0.0687   0.1920   0.0687   0.1920   0.0687   45.473   10.834   45.473   10.834 0.000000 0.000000 
1 1 1    7   19    1 o  762.740   4.7146   46.759   0.5779   46.059   0.7509   47.776   0.9050  756.927   6.1733  770.825   7.3058 -13.89734 9.564794 
1 1 1    7   19    2 o  360.536   4.0463   10.447   0.2344   10.344   0.3409   10.539   0.3229  358.711   5.9132  362.088   5.5501 -3.377838 8.109856 
1 1 1    7   19    3 o  208.105   4.3496   3.4808   0.1455   3.4535   0.2051   3.5084   0.2064  207.257   6.1572  208.900   6.1472 -1.642746 8.700545 
1 1 1    7   19    4 o  460.668   4.5002   17.057   0.3331   16.592   0.4424   17.667   0.5064  454.272   6.0597  468.735   6.7224 -14.46289 9.050441 
1 1 1    7   19    5 o  626.947   4.4377   31.595   0.4471   31.211   0.6522   31.935   0.6141  622.990   6.5148  630.204   6.0637 -7.214172 8.900056 
1 1 1    7   19    6 o  548.577   4.4781   24.192   0.3948   24.437   0.5670   23.961   0.5499  551.211   6.4015  545.826   6.2696 5.385132 8.960275 
1 1 1    7   19    7 o  291.423   4.9712   6.8292   0.2328   7.1676   0.3304   6.4955   0.3281  298.447   6.8888  284.091   7.1869 14.35574 9.955296 
1 1 1    7   19    8 o  199.578   5.5476   3.2049   0.1779   3.2997   0.2481   3.1044   0.2553  202.385   7.6287  196.274   8.0938 6.111694 11.12238 
1 1 1    7   19    9 o  173.126   6.2238   2.4147   0.1732   2.5482   0.2439   2.2791   0.2458  177.640   8.5457  167.691   9.1564 9.949753 12.52471 
1 1 1    7   19   10 o  214.553   6.1974   3.7141   0.2137   3.9149   0.2936   3.4878   0.3116  219.916   8.3068  207.369   9.3510 12.54695 12.50772 
1 1 1    7   19   11 o  131.011   8.2496   1.4006   0.1728   1.6435   0.2369   1.1246   0.2526  141.309   10.508  115.664   13.865 25.64510 17.39698 
1 1 1    7   19   12 o  168.965   7.3371   2.3305   0.1992   1.9225   0.2881   2.7044   0.2758  151.099   11.962  180.815   9.5250 -29.71553 15.29138 
1 1 1    7   19   13 o   48.658   14.930   0.2172   0.1279   0.0775   0.1818   0.3542   0.1800   40.340   16.835   60.524   17.508 -20.18445 24.28942 
1 1 1    7   19   14 o   31.190   13.505   0.0256   0.1247   0.0610   0.1799  -0.0072   0.1729   37.240   16.174   33.583   15.144 3.656738 22.15722 
1 1 1    7   19   15 o   36.067   14.982   0.1125   0.1430   0.1246   0.2055   0.1011   0.1991   38.661   17.026   37.442   16.611 1.218838 23.78635 
1 1 1    7   19   16 o   29.712   13.562   0.0361   0.1439   0.0966   0.2020  -0.0264   0.2052   34.110   15.751   30.418   14.586 3.692690 21.46757 
1 1 1    7   20    0 o  237.587   5.5729   4.5446   0.2125   4.5446   0.2125   4.5446   0.2125  237.587   5.5729  237.587   5.5729 0.000000 0.000000 
1 1 1    7   20    1 o  645.881   4.1105   33.527   0.4266   32.810   0.5890   34.319   0.6188  638.860   5.7372  653.378   5.8937 -14.51715 8.224971 
1 1 1    7   20    2 o  807.209   4.4511   52.370   0.5774   52.811   0.8050   51.904   0.8286  810.482   6.1807  803.472   6.4174 7.010071 8.909766 
1 1 1    7   20    3 o  401.302   4.3534   12.944   0.2807   12.879   0.4105   13.001   0.3848  400.222   6.3822  402.130   5.9551 -1.907288 8.729057 
1 1 1    7   20    4 o  270.054   4.8409   5.8624   0.2101   6.3438   0.2934   5.3558   0.3009  280.874   6.5003  258.052   7.2573 22.82199 9.742803 
1 1 1    7   20    5 o  792.377   4.5595   50.472   0.5806   49.138   0.8073   51.900   0.8355  781.661   6.4271  803.321   6.4724 -21.66034 9.121349 
1 1 1    7   20    6 o  244.298   5.5197   4.7995   0.2167   4.7558   0.3332   4.8315   0.2853  243.040   8.5305  245.037   7.2448 -1.997452 11.19176 
1 1 1    7   20    7 o  214.243   5.9971   3.6930   0.2065   3.8036   0.3258   3.6187   0.2669  217.222   9.3322  211.976   7.8363 5.245453 12.18591 
1 1 1    7   20    8 o  181.985   5.7813   2.6659   0.1691   2.5525   0.2357   2.7860   0.2426  177.907   8.2460  185.875   8.1223 -7.968063 11.57447 
1 1 1    7   20    9 o   56.724   13.289   0.2726   0.1190   0.2202   0.1650   0.3295   0.1719   52.507   17.068   62.268   16.794 -9.761219 23.94486 
1 1 1    7   20   10 f  207.003   6.9438   3.4640   0.2310   3.6060   0.3136   3.2956   0.3415  210.708   9.2619  200.829   10.619 9.879395 14.09081 
1 1 1    7   20   11 o  148.576   7.6922   1.7997   0.1830   1.8759   0.2511   1.7133   0.2674  150.799   10.425  143.600   11.689 7.199020 15.66186 
1 1 1    7   20   12 o   28.129   12.634  -0.0434   0.1190  -0.3778   0.1702   0.2760   0.1663   23.730   11.769   55.349   17.034 -31.61926 20.70413 
1 1 1    7   20   13 o   76.670   11.281   0.5176   0.1348   0.4826   0.1885   0.5541   0.1930   70.379   16.884   76.025   16.284 -5.646080 23.45731 
1 1 1    7   20   14 o   51.106   15.400   0.2703   0.1369   0.3384   0.1827   0.1828   0.2069   55.019   17.965   44.244   18.164 10.77499 25.54751 
1 1 1    7   20   15 o   51.145   16.021   0.3046   0.1464   0.5010   0.2137   0.1309   0.2010   61.129   19.383   38.627   16.929 22.50128 25.73520 
1 1 1    7   20   16 f   25.981   12.370  -0.0447   0.1420  -0.0689   0.2007  -0.0204   0.2010   28.560   13.873   29.793   14.326 -1.232693 19.94260 
1 1 1    7   21    0 o  423.267   5.9211   14.410   0.4026   14.410   0.4026   14.410   0.4026  423.267   5.9211  423.267   5.9211 0.000000 0.000000 
1 1 1    7   21    1 o  265.554   4.9328   5.6684   0.2105   5.9840   0.2507   4.9136   0.3877  272.828   5.7177  247.101   9.7628 25.72691 11.31391 
1 1 1    7   21    2 o  808.765   4.4094   52.574   0.5731   51.249   0.7534   54.393   0.8829  798.411   5.8717  822.463   6.6801 -24.05237 8.893845 
1 1 1    7   21    3 o  371.171   4.8416   11.074   0.2888   11.150   0.3916   10.985   0.4276  372.363   6.5442  369.566   7.1996 2.797302 9.729393 
1 1 1    7   21    4 o  284.918   5.1547   6.5263   0.2360   6.7149   0.3169   6.2916   0.3536  288.943   6.8255  279.641   7.8691 9.301697 10.41687 
1 1 1    7   21    5 o  417.811   4.7718   14.034   0.3204   14.386   0.4687   13.726   0.4390  422.883   6.8968  413.078   6.6127 9.805023 9.554755 
1 1 1    7   21    6 o  141.372   6.2979   1.6080   0.1431   1.6255   0.2056   1.5915   0.1993  141.753   9.0711  140.277   8.8861 1.476028 12.69831 
1 1 1    7   21    7 o  120.648   7.0338   1.1762   0.1358   1.3132   0.1956   1.0487   0.1886  127.214   9.6395  113.487   10.461 13.72706 14.22524 
1 1 1    7   21    8 f   96.841   8.8774   0.7637   0.1366   0.9228   0.1828   0.5625   0.2055  106.219   10.865   81.591   16.248 24.62843 19.54571 
1 1 1    7   21    9 o  122.094   7.9255   1.2101   0.1547   1.2993   0.2066   1.0964   0.2332  126.109   10.285  115.218   12.814 10.89056 16.43109 
1 1 1    7   21   10 o  132.173   7.3184   1.4191   0.1548   1.5914   0.2215   1.2545   0.2165  139.367   9.9564  123.373   11.037 15.99451 14.86453 
1 1 1    7   21   11 o  114.748   8.4174   1.0818   0.1541   1.0493   0.2129   1.1175   0.2234  111.730   12.050  115.260   12.249 -3.529625 17.18250 
1 1 1    7   21   12 o  102.773   9.5041   0.8876   0.1552   0.7326   0.2211   1.0381   0.2179   89.872   15.890  109.472   12.615 -19.60018 20.28936 
1 1 1    7   21   13 o   36.910   14.402   0.0985   0.1234  -0.0653   0.1689   0.2861   0.1807   31.640   14.535   53.380   17.888 -21.74054 23.04835 
1 1 1    7   21   14 o   74.185   13.406   0.5355   0.1539   0.5588   0.2147   0.5109   0.2208   69.730   18.753   65.395   19.523 4.334457 27.07062 
1 1 1    7   21   15 o   26.687   12.596  -0.0690   0.1412   0.0427   0.2096  -0.1619   0.1912   35.032   16.130   27.875   13.540 7.156815 21.05951 
1 1 1    7   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   22    0 o  241.251   5.9191   4.6873   0.2292   4.6873   0.2292   4.6873   0.2292  241.251   5.9191  241.251   5.9191 0.000000 0.000000 
1 1 1    7   22    1 o  631.523   4.6278   32.058   0.4697   32.278   0.6155   31.751   0.7267  633.599   6.0448  628.321   7.1968 5.278381 9.398619 
1 1 1    7   22    2 o  198.491   5.2391   3.1673   0.1671   3.2456   0.2255   3.0719   0.2489  200.887   6.9845  195.411   7.9270 5.475449 10.56507 
1 1 1    7   22    3 o  266.470   5.0421   5.7084   0.2159   5.5606   0.2756   5.9434   0.3474  262.948   6.5220  271.789   7.9546 -8.841095 10.28652 
1 1 1    7   22    4 o  492.604   4.3923   19.507   0.3477   19.256   0.4951   19.751   0.4884  489.298   6.2963  495.568   6.1333 -6.269409 8.789807 
1 1 1    7   22    5 o  146.432   6.0924   1.7248   0.1434   2.0787   0.2051   1.3867   0.2005  160.689   7.9424  130.838   9.6020 29.85045 12.46116 
1 1 1    7   22    6 o  217.745   5.6022   3.8144   0.1960   4.1602   0.2728   3.4453   0.2819  227.290   7.4695  206.775   8.4823 20.51492 11.30231 
1 1 1    7   22    7 o  231.914   5.7975   4.3295   0.2161   4.5636   0.3112   4.1118   0.3002  237.885   8.1409  225.788   8.2737 12.09688 11.60725 
1 1 1    7   22    8 o  302.748   5.2519   7.3806   0.2555   7.7261   0.3630   7.0412   0.3597  309.440   7.2995  295.359   7.5791 14.08133 10.52262 
1 1 1    7   22    9 o  232.533   6.0252   4.3628   0.2251   4.5891   0.3291   4.1636   0.3087  237.972   8.6051  226.701   8.4739 11.27058 12.07705 
1 1 1    7   22   10 o   37.269   14.031   0.0879   0.1143  -0.0242   0.1579   0.2114   0.1657   34.371   15.035   51.098   17.128 -16.72717 22.79096 
1 1 1    7   22   11 o  102.323   9.3249   0.8695   0.1516   0.8971   0.2041   0.8354   0.2266  102.600   12.645   97.917   14.870 4.682304 19.51930 
1 1 1    7   22   12 o   52.287   15.037   0.2517   0.1331   0.3097   0.1901   0.1959   0.1865   57.019   18.301   48.356   17.977 8.662781 25.65334 
1 1 1    7   22   13 o   76.233   11.529   0.5234   0.1368   0.6187   0.1945   0.4301   0.1925   79.511   15.781   64.106   17.965 15.40469 23.91216 
1 1 1    7   22   14 o   36.279   15.016   0.0967   0.1429   0.2894   0.2145  -0.0570   0.1916   49.667   19.097   32.292   15.058 17.37432 24.31939 
1 1 1    7   22   15 o   38.364   15.046   0.1610   0.1352   0.1089   0.1903   0.2142   0.1922   36.359   16.179   41.572   17.327 -5.212894 23.70637 
1 1 1    7   23    0 o   32.779   15.573   0.1271   0.0935   0.1271   0.0935   0.1271   0.0935   32.779   15.573   32.779   15.573 0.000000 0.000000 
1 1 1    7   23    1 o  403.410   4.5471   13.082   0.2948   12.996   0.4015   13.183   0.4342  402.002   6.2147  404.859   6.6738 -2.857361 9.119327 
1 1 1    7   23    2 o  477.278   4.3057   18.311   0.3302   18.557   0.4696   18.070   0.4645  480.370   6.0827  474.031   6.0981 6.338989 8.613148 
1 1 1    7   23    3 o  762.739   4.2957   46.767   0.5265   46.540   0.7443   46.994   0.7449  760.704   6.0889  764.414   6.0640 -3.710205 8.593413 
1 1 1    7   23    4 o  244.518   4.9649   4.8076   0.1951   4.6214   0.2722   5.0041   0.2797  239.645   7.0695  249.376   6.9794 -9.731873 9.934249 
1 1 1    7   23    5 o   94.505   7.4897   0.7236   0.1128   0.9500   0.1617   0.5087   0.1575  108.154   9.3948   78.299   12.971 29.85439 16.01630 
1 1 1    7   23    6 o  187.526   6.1224   2.8308   0.1845   2.9823   0.2547   2.6635   0.2676  192.334   8.2402  181.458   9.2085 10.87598 12.35704 
1 1 1    7   23    7 o  451.364   5.8823   16.408   0.4267   16.197   0.6144   16.604   0.5929  447.879   8.5367  453.576   8.1349 -5.697021 11.79203 
1 1 1    7   23    8 o  127.386   7.3457   1.3148   0.1497   1.3886   0.2155   1.2458   0.2082  130.404   10.367  123.424   10.602 6.980682 14.82827 
1 1 1    7   23    9 o  205.117   6.2825   3.3991   0.2071   3.5170   0.2992   3.2906   0.2869  208.062   8.9488  201.275   8.8703 6.787338 12.60011 
1 1 1    7   23   10 o   87.602   9.9272   0.6374   0.1373   0.6309   0.2001   0.6432   0.1887   85.402   15.131   86.658   14.033 -1.255341 20.63642 
1 1 1    7   23   11 o  127.341   8.3888   1.3410   0.1707   1.3913   0.2378   1.2877   0.2451  128.042   11.688  122.613   12.622 5.429024 17.20235 
1 1 1    7   23   12 o  101.894   9.5999   0.8847   0.1553   1.0520   0.2281   0.7399   0.2122  108.441   13.371   89.343   15.329 19.09769 20.34092 
1 1 1    7   23   13 o   52.540   14.659   0.2716   0.1285   0.2767   0.1819   0.2665   0.1814   51.510   17.926   50.727   17.888 0.7835579 25.32386 
1 1 1    7   23   14 f   31.998   13.949   0.0375   0.1349   0.2436   0.1966  -0.1458   0.1854   46.592   18.178   28.890   13.857 17.70118 22.85697 
1 1 1    7   23   15 o   36.963   17.633   0.0885   0.2915   0.2133   0.3751  -0.1017   0.4631   40.372   19.453   36.836   18.446 3.536751 26.80758 
1 1 1    7   24    0 o  123.546   7.7451   1.2424   0.1524   1.2424   0.1524   1.2424   0.1524  123.546   7.7451  123.546   7.7451 0.000000 0.000000 
1 1 1    7   24    1 o  198.250   4.6272   3.1597   0.1474   3.1948   0.2120   3.1269   0.2052  199.288   6.6189  197.165   6.4749 2.123337 9.259237 
1 1 1    7   24    2 o  524.425   4.2164   22.109   0.3553   22.003   0.5018   22.215   0.5032  523.038   5.9706  525.555   5.9582 -2.517151 8.434929 
1 1 1    7   24    3 o  327.055   4.7660   8.6007   0.2505   8.8157   0.3453   8.3619   0.3639  331.015   6.4913  322.347   7.0255 8.668182 9.565321 
1 1 1    7   24    4 o  353.496   4.6983   10.049   0.2669   9.9717   0.3764   10.127   0.3785  351.991   6.6549  354.718   6.6395 -2.726654 9.400578 
1 1 1    7   24    5 o  236.666   5.2061   4.5061   0.1980   4.4939   0.2802   4.5183   0.2798  236.194   7.3830  236.837   7.3515 -0.6439362 10.41892 
1 1 1    7   24    6 o  232.306   5.5186   4.3441   0.2060   4.5629   0.2825   4.0956   0.3011  237.909   7.3886  225.298   8.3170 12.61047 11.12490 
1 1 1    7   24    7 o  158.939   6.4576   2.0366   0.1649   2.0241   0.2318   2.0495   0.2347  157.916   9.1734  158.899   9.2331 -0.9822998 13.01544 
1 1 1    7   24    8 o  261.888   6.2791   5.5355   0.2643   6.0537   0.3918   5.1033   0.3579  273.247   8.9236  250.895   8.8767 22.35190 12.58677 
1 1 1    7   24    9 o  157.437   6.4406   2.0056   0.1629   2.1880   0.2322   1.8288   0.2287  163.697   8.8609  149.412   9.5752 14.28528 13.04607 
1 1 1    7   24   10 o   44.317   14.430   0.1633   0.1179   0.2290   0.1627   0.0909   0.1710   51.844   16.958   41.895   16.762 9.948727 23.84414 
1 1 1    7   24   11 o   58.504   14.341   0.3096   0.1338   0.2649   0.1899   0.3537   0.1885   54.129   18.333   61.308   17.973 -7.179008 25.67342 
1 1 1    7   24   12 o   49.698   15.789   0.2344   0.1417   0.3574   0.2182   0.1447   0.1864   58.931   19.655   43.921   17.526 15.01027 26.33407 
1 1 1    7   24   13 o   60.690   14.721   0.3635   0.1421   0.4393   0.2040   0.2922   0.1980   63.168   18.744   52.134   18.655 11.03394 26.44555 
1 1 1    7   24   14 o   36.127   15.015   0.1025   0.1437   0.1173   0.2112   0.0896   0.1962   39.491   17.329   37.706   16.620 1.784752 24.01081 
1 1 1    7   25    0 o  127.897   7.5697   1.3303   0.1543   1.3303   0.1543   1.3303   0.1543  127.897   7.5697  127.897   7.5697 0.000000 0.000000 
1 1 1    7   25    1 o  661.508   4.3714   35.182   0.4647   35.792   0.6740   34.630   0.6415  666.991   6.2887  656.107   6.0843 10.88477 8.750241 
1 1 1    7   25    2 o  558.499   4.9544   25.084   0.4447   24.263   0.6124   25.999   0.6467  549.059   6.9410  568.343   7.0803 -19.28375 9.915073 
1 1 1    7   25    3 o  232.949   5.4664   4.3653   0.2046   4.8979   0.2988   3.8952   0.2808  246.619   7.5407  219.903   7.9455 26.71565 10.95419 
1 1 1    7   25    4 o  166.804   5.5791   2.2388   0.1495   2.2699   0.2085   2.2059   0.2146  167.847   7.7295  165.441   8.0732 2.406265 11.17684 
1 1 1    7   25    5 o  358.644   4.7043   10.348   0.2711   10.460   0.3818   10.235   0.3850  360.349   6.5941  356.440   6.7220 3.908264 9.416319 
1 1 1    7   25    6 o  423.647   5.2727   14.450   0.3590   14.548   0.4837   14.331   0.5355  424.720   7.0871  421.360   7.9089 3.360199 10.61969 
1 1 1    7   25    7 o   92.855   8.3711   0.7031   0.1236   0.6645   0.1714   0.7450   0.1783   89.486   12.239   94.905   11.958 -5.419220 17.11096 
1 1 1    7   25    8 o  202.036   6.3232   3.2982   0.2053   3.1918   0.2868   3.4099   0.2940  198.184   9.0047  204.862   8.9309 -6.677689 12.68249 
1 1 1    7   25    9 o   45.902   14.264   0.1769   0.1163   0.3516   0.1640   0.0000   0.1650   63.251   16.096   36.279   15.623 26.97197 22.43109 
1 1 1    7   25   10 o   84.066   9.8543   0.5929   0.1306   0.5769   0.1770   0.6120   0.1935   81.210   14.072   83.259   15.015 -2.048790 20.57853 
1 1 1    7   25   11 o   74.764   12.358   0.4924   0.1433   0.7838   0.2010   0.1912   0.2043   93.810   13.740   48.760   18.664 45.05026 23.17590 
1 1 1    7   25   12 o   49.226   15.695   0.2322   0.1400   0.2473   0.1970   0.2168   0.1989   50.650   18.538   48.615   18.461 2.035793 26.16191 
1 1 1    7   25   13 o   69.897   14.473   0.4782   0.1572   0.6381   0.2187   0.3071   0.2262   77.396   17.934   52.473   19.740 24.92288 26.67045 
1 1 1    7   25   14 o   59.292   17.588   0.4263   0.1796   0.2577   0.2546   0.5935   0.2535   45.209   19.437   64.144   21.175 -18.93515 28.74294 
1 1 1    7   26    0 o  117.471   8.7601   1.1303   0.1633   1.1303   0.1633   1.1303   0.1633  117.471   8.7601  117.471   8.7601 0.000000 0.000000 
1 1 1    7   26    1 o  222.929   4.9016   3.9970   0.1756   3.7287   0.2466   4.2732   0.2501  215.198   7.1300  230.401   6.7557 -15.20311 9.822270 
1 1 1    7   26    2 o  221.562   5.5255   3.9496   0.1967   3.9209   0.2580   3.9894   0.3041  220.649   7.2759  222.473   8.5063 -1.824036 11.19363 
1 1 1    7   26    3 o   49.316   12.011   0.2046   0.0943   0.3268   0.1338   0.0839   0.1330   62.287   13.733   39.189   15.043 23.09824 20.36845 
1 1 1    7   26    4 o  553.819   4.4956   24.673   0.4001   25.140   0.5687   24.215   0.5630  558.718   6.3345  548.336   6.3887 10.38147 8.996804 
1 1 1    7   26    5 o  214.688   5.4197   3.7110   0.1870   3.5781   0.2612   3.8506   0.2678  210.587   7.7190  218.470   7.6268 -7.883026 10.85131 
1 1 1    7   26    6 o  129.666   6.8958   1.3605   0.1432   1.3385   0.1914   1.3885   0.2157  128.230   9.3538  130.422   10.378 -2.192200 13.97098 
1 1 1    7   26    7 o  172.619   5.7655   2.4039   0.1599   2.4086   0.2235   2.3990   0.2290  172.453   8.0648  172.074   8.2799 0.3789368 11.55847 
1 1 1    7   26    8 o   48.595   13.281   0.2020   0.1067   0.2375   0.1460   0.1613   0.1562   52.835   15.898   46.526   16.578 6.308128 22.96918 
1 1 1    7   26    9 o  155.238   6.6695   1.9587   0.1664   2.0333   0.2321   1.8799   0.2386  157.093   9.2358  150.748   9.9043 6.345139 13.54234 
1 1 1    7   26   10 o   69.652   11.925   0.4206   0.1287   0.4932   0.1770   0.3392   0.1874   73.943   15.394   60.474   17.970 13.46937 23.66252 
1 1 1    7   26   11 o   50.246   14.981   0.2336   0.1301   0.3042   0.1782   0.1531   0.1903   56.237   17.686   45.307   17.825 10.92975 25.10983 
1 1 1    7   26   12 o  102.677   10.496   0.9211   0.1708   1.0464   0.2391   0.7908   0.2439  105.949   14.418   88.914   17.694 17.03458 22.82494 
1 1 1    7   26   13 o   28.403   13.035  -0.0438   0.1354  -0.0393   0.1807  -0.0496   0.2044   32.569   14.989   33.923   15.727 -1.353935 21.72590 
1 1 1    7   27    0 o  141.489   7.5362   1.6266   0.1702   1.6266   0.1702   1.6266   0.1702  141.489   7.5362  141.489   7.5362 0.000000 0.000000 
1 1 1    7   27    1 o  250.099   4.5087   5.0309   0.1812   4.9940   0.2562   5.0679   0.2563  249.051   6.4018  250.889   6.3575 -1.838165 9.022258 
1 1 1    7   27    2 o  201.609   5.3459   3.2709   0.1732   3.1324   0.2371   3.4292   0.2536  197.149   7.4852  206.265   7.6496 -9.116333 10.70257 
1 1 1    7   27    3 o   97.953   7.8159   0.7786   0.1220   0.9245   0.1755   0.6423   0.1697  106.421   10.395   88.177   12.314 18.24416 16.11490 
1 1 1    7   27    4 o  174.200   5.4410   2.4433   0.1523   2.6682   0.2199   2.2358   0.2112  181.867   7.5232  166.448   7.8958 15.41899 10.90610 
1 1 1    7   27    5 o  141.160   5.9408   1.6060   0.1348   1.5036   0.1866   1.7176   0.1949  136.099   8.5737  145.532   8.3682 -9.432755 11.98062 
1 1 1    7   27    6 o  228.998   5.3034   4.2269   0.1952   4.1675   0.2776   4.2849   0.2744  227.003   7.6103  230.217   7.4174 -3.213928 10.62706 
1 1 1    7   27    7 o  168.299   6.8725   2.2925   0.1859   2.6498   0.2726   1.9820   0.2541  180.124   9.4504  155.487   10.226 24.63603 13.92440 
1 1 1    7   27    8 o   94.359   8.5506   0.7325   0.1282   0.8234   0.1783   0.6350   0.1846   99.246   11.388   86.190   13.790 13.05537 17.88463 
1 1 1    7   27    9 o   90.077   8.7876   0.6735   0.1256   0.7221   0.1721   0.6180   0.1837   92.129   11.899   84.214   14.073 7.915512 18.42900 
1 1 1    7   27   10 o   54.465   13.623   0.2670   0.1189   0.1664   0.1620   0.3846   0.1752   45.607   16.793   64.164   16.793 -18.55637 23.74869 
1 1 1    7   27   11 o   30.990   13.592  -0.0040   0.1298  -0.0024   0.1773  -0.0060   0.1905   35.650   15.752   36.592   16.239 -0.9420242 22.62392 
1 1 1    7   27   12 o   78.641   11.757   0.5570   0.1440   0.7911   0.2096   0.3475   0.1982   91.318   14.788   57.424   18.713 33.89374 23.85081 
1 1 1    7   27   13 o   33.585   16.857  -0.6249   0.3979  -0.6249   0.3979   0.0000   0.0000   33.585   16.857  ?   ?  0.000000 16.85742 
1 1 1    7   28    0 o  174.204   7.0862   2.4582   0.1976   2.4582   0.1976   2.4582   0.1976  174.204   7.0862  174.204   7.0862 0.000000 0.000000 
1 1 1    7   28    1 o   80.277   6.9639   0.5232   0.0889   0.4783   0.1255   0.5686   0.1261   76.185   10.532   83.345   9.5888 -7.159859 14.24330 
1 1 1    7   28    2 f  218.009   4.9288   3.8250   0.1727   4.0547   0.2524   3.6230   0.2367  224.273   7.0034  212.003   6.9489 12.26993 9.865861 
1 1 1    7   28    3 o  122.164   6.5420   1.2064   0.1280   1.2596   0.1823   1.1547   0.1797  124.482   9.1774  119.111   9.4650 5.371719 13.18368 
1 1 1    7   28    4 o  230.975   4.9810   4.2960   0.1849   4.5150   0.2622   4.0796   0.2607  236.551   6.8982  224.811   7.2165 11.74023 9.983158 
1 1 1    7   28    5 f   84.218   7.8417   0.5786   0.1049   0.7424   0.1476   0.4116   0.1491   95.133   9.7972   69.683   13.803 25.44927 16.92648 
1 1 1    7   28    6 o   92.952   7.7453   0.7049   0.1146   0.8203   0.1595   0.5816   0.1649   99.828   10.079   83.227   12.735 16.60104 16.24112 
1 1 1    7   28    7 o  120.468   6.7967   1.1801   0.1310   1.3234   0.1859   1.0386   0.1847  126.999   9.1721  112.088   10.373 14.91100 13.84617 
1 1 1    7   28    8 o   62.003   12.557   0.3321   0.1208   0.3901   0.1696   0.2724   0.1722   66.213   16.097   55.798   17.355 10.41417 23.67093 
1 1 1    7   28    9 o   74.663   10.730   0.4747   0.1250   0.4445   0.1711   0.5092   0.1832   70.199   15.575   75.209   15.665 -5.009888 22.09000 
1 1 1    7   28   10 o   43.759   14.544   0.1662   0.1195   0.2932   0.1676   0.0348   0.1705   55.958   17.079   37.440   15.995 18.51855 23.39987 
1 1 1    7   28   11 o   39.770   14.807   0.1258   0.1266   0.2751   0.1770  -0.0306   0.1812   53.363   17.698   34.613   15.565 18.74987 23.56838 
1 1 1    7   28   12 o   67.450   14.218   0.4377   0.1493   0.6063   0.2166   0.2854   0.2059   76.052   18.003   51.987   18.965 24.06484 26.14967 
1 1 1    7   29    0 o   26.236   15.261   0.0691   0.1060   0.0691   0.1060   0.0691   0.1060   26.236   15.261   26.236   15.261 0.000000 0.000000 
1 1 1    7   29    1 o  168.584   5.1664   2.2884   0.1400   2.4390   0.1949   2.1281   0.2011  173.893   6.9755  162.365   7.7072 11.52788 10.39510 
1 1 1    7   29    2 o  175.843   5.0848   2.4899   0.1437   2.5301   0.2031   2.4497   0.2033  177.068   7.1365  174.218   7.2629 2.850052 10.18229 
1 1 1    7   29    3 o  171.220   5.2684   2.3618   0.1450   2.3307   0.2024   2.3946   0.2077  169.867   7.4139  172.170   7.5082 -2.303085 10.55168 
1 1 1    7   29    4 o  199.062   5.1498   3.1935   0.1647   3.3442   0.2321   3.0405   0.2338  203.433   7.1001  193.909   7.5045 9.524002 10.33102 
1 1 1    7   29    5 f  123.320   6.3544   1.2321   0.1255   1.3206   0.1799   1.1481   0.1752  127.206   8.8538  118.471   9.2765 8.735138 12.82355 
1 1 1    7   29    6 o   40.127   13.387   0.1273   0.1012  -0.0227   0.1373   0.3058   0.1498   32.055   14.023   59.335   15.529 -27.28027 20.92293 
1 1 1    7   29    7 o   61.167   11.805   0.3200   0.1118   0.2681   0.1525   0.3805   0.1645   55.412   16.139   65.686   15.784 -10.27370 22.57432 
1 1 1    7   29    8 o  128.536   7.3866   1.3541   0.1519   1.5808   0.2157   1.1310   0.2140  137.917   9.7982  115.722   11.667 22.19441 15.23535 
1 1 1    7   29    9 o  105.680   8.4260   0.9279   0.1419   1.1162   0.1992   0.7341   0.2022  114.729   10.939   91.149   14.270 23.58006 17.98060 
1 1 1    7   29   10 o   85.400   10.469   0.6252   0.1407   0.8250   0.2009   0.4331   0.1970   96.545   13.304   67.037   17.934 29.50819 22.32965 
1 1 1    7   29   11 o   50.337   15.223   0.2410   0.1336   0.0477   0.1783   0.4884   0.2018   37.829   16.265   69.719   17.913 -31.89068 24.19547 
1 1 1    7   30    0 f  176.975   7.1318   2.5434   0.2021   2.5434   0.2021   2.5434   0.2021  176.975   7.1318  176.975   7.1318 0.000000 0.000000 
1 1 1    7   30    1 o  303.916   4.6316   7.4377   0.2262   7.2509   0.3104   7.6491   0.3303  299.771   6.4434  307.845   6.6774 -8.073547 9.279308 
1 1 1    7   30    2 o  117.729   6.0712   1.1211   0.1145   1.2095   0.1618   1.0325   0.1620  121.956   8.3058  112.504   9.0344 9.451645 12.27225 
1 1 1    7   30    3 o  194.593   5.4412   3.0536   0.1702   2.9472   0.2564   3.1373   0.2274  190.701   8.3683  196.975   7.1846 -6.273880 11.02937 
1 1 1    7   30    4 o  122.562   6.3054   1.2170   0.1238   1.4133   0.1779   1.0328   0.1723  131.686   8.4499  112.229   9.6490 19.45634 12.82590 
1 1 1    7   30    5 o  148.808   5.9686   1.7903   0.1427   2.1413   0.2027   1.4452   0.2010  162.397   7.7678  132.753   9.4841 29.64409 12.25919 
1 1 1    7   30    6 o   61.387   10.990   0.3194   0.1044   0.1769   0.1446   0.4747   0.1510   46.987   15.999   74.507   13.086 -27.52000 20.66940 
1 1 1    7   30    7 o   42.268   13.869   0.1472   0.1088   0.3087   0.1539  -0.0141   0.1538   58.937   15.890   34.079   14.876 24.85853 21.76710 
1 1 1    7   30    8 o   69.740   10.967   0.4153   0.1189   0.3392   0.1693   0.4893   0.1669   61.049   16.752   74.359   14.486 -13.30947 22.14687 
1 1 1    7   30    9 o   82.515   10.020   0.5771   0.1301   0.7787   0.1883   0.3925   0.1801   94.656   12.697   64.884   17.050 29.77256 21.25882 
1 1 1    7   30   10 o   95.342   9.5285   0.7719   0.1440   0.8358   0.1980   0.7002   0.2099   97.092   13.020   87.057   15.575 10.03496 20.29965 
1 1 1    7   30   11 o   73.926   34.686   1.4222   1.0431   1.4222   1.0431   0.0000   0.0000   73.926   34.686  ?   ?  0.000000 34.68604 
1 1 1    7   31    0 o  249.638   6.9354   5.0558   0.2777   5.0558   0.2777   5.0558   0.2777  249.638   6.9354  249.638   6.9354 0.000000 0.000000 
1 1 1    7   31    1 o  214.624   4.9189   3.7128   0.1697   3.6958   0.2343   3.7316   0.2460  213.823   6.8182  214.798   7.1266 -0.9751282 9.862862 
1 1 1    7   31    2 o  168.819   5.2776   2.2988   0.1432   2.2096   0.1991   2.3943   0.2061  165.191   7.4991  171.961   7.4572 -6.770645 10.57575 
1 1 1    7   31    3 o   84.099   7.9488   0.5788   0.1062   0.5633   0.1534   0.5930   0.1470   82.024   11.992   84.424   11.109 -2.400307 16.34619 
1 1 1    7   31    4 o  157.471   5.5393   2.0033   0.1402   1.9960   0.1968   2.0108   0.1997  156.764   7.8138  157.128   7.9329 -0.3634949 11.13487 
1 1 1    7   31    5 f   88.643   8.0048   0.6448   0.1128   0.4913   0.1594   0.7987   0.1596   75.703   13.607   98.120   10.274 -22.41647 17.04980 
1 1 1    7   31    6 o   77.984   9.6807   0.5072   0.1187   0.5524   0.1670   0.4611   0.1688   80.167   13.440   72.563   14.969 7.604439 20.11727 
1 1 1    7   31    7 o   73.524   10.261   0.4559   0.1179   0.5478   0.1707   0.3719   0.1632   79.316   13.895   64.422   15.866 14.89440 21.09031 
1 1 1    7   31    8 o   98.537   9.1489   0.8098   0.1432   0.9369   0.2101   0.6994   0.1958  104.321   12.799   89.304   14.110 15.01633 19.05013 
1 1 1    7   31    9 o   44.476   14.337   0.1729   0.1165   0.2747   0.1630   0.0664   0.1667   54.561   16.877   39.063   16.196 15.49844 23.39097 
1 1 1    7   31   10 o   40.232   15.004   0.1290   0.1301   0.0307   0.1746   0.2517   0.1951   36.945   15.990   51.692   18.513 -14.74739 24.46207 
1 1 1    7   32    0 o   35.328   17.326   0.1560   0.1168   0.1560   0.1168   0.1560   0.1168   35.328   17.326   35.328   17.326 0.000000 0.000000 
1 1 1    7   32    1 o  131.864   6.2055   1.4057   0.1315   1.5190   0.1789   1.2725   0.1940  136.527   8.1902  124.531   9.7722 11.99614 12.75048 
1 1 1    7   32    2 o  176.555   5.4896   2.5174   0.1558   2.2056   0.2315   2.7753   0.2105  164.382   8.7950  185.066   7.0791 -20.68405 11.29007 
1 1 1    7   32    3 o  130.581   6.5941   1.3846   0.1379   1.1428   0.1911   1.6473   0.1992  117.713   10.204  141.912   8.7801 -24.19830 13.46151 
1 1 1    7   32    4 o  128.156   7.0095   1.3370   0.1438   1.2914   0.1934   1.3934   0.2150  125.204   9.6902  129.846   10.392 -4.641914 14.20858 
1 1 1    7   32    5 o  103.451   7.4788   0.8757   0.1235   0.7769   0.1718   0.9813   0.1776   96.266   11.325  108.698   10.289 -12.43247 15.30090 
1 1 1    7   32    6 o   59.502   12.090   0.3055   0.1117   0.2392   0.1534   0.3804   0.1628   52.485   16.391   65.411   15.693 -12.92563 22.69283 
1 1 1    7   32    7 f   78.788   10.127   0.5225   0.1252   0.5134   0.1784   0.5314   0.1759   76.111   15.115   77.680   14.630 -1.569458 21.03557 
1 1 1    7   32    8 o   27.951   12.368  -0.0237   0.1097   0.0331   0.1537  -0.0827   0.1567   36.245   15.324   30.756   14.081 5.488977 20.81128 
1 1 1    7   32    9 o   53.324   14.747   0.2620   0.1306   0.1897   0.1678   0.3731   0.2081   47.197   17.133   61.776   19.061 -14.57920 25.62948 
1 1 1    7   33    0 f  228.728   7.6323   4.2778   0.2798   4.2778   0.2798   4.2778   0.2798  228.728   7.6323  228.728   7.6323 0.000000 0.000000 
1 1 1    7   33    1 o   81.257   8.1458   0.5423   0.1049   0.6847   0.1478   0.3976   0.1490   90.869   10.306   67.933   14.108 22.93514 17.47132 
1 1 1    7   33    2 o   61.952   9.7347   0.3212   0.0937   0.2883   0.1276   0.3597   0.1381   57.712   13.923   64.597   13.723 -6.884544 19.54876 
1 1 1    7   33    3 o   48.236   13.265   0.2000   0.1060   0.2478   0.1502   0.1526   0.1497   53.652   16.118   45.230   16.217 8.421753 22.86453 
1 1 1    7   33    4 o  102.674   7.7985   0.8636   0.1277   0.9610   0.1727   0.7460   0.1897  107.670   10.099   93.797   12.931 13.87265 16.40713 
1 1 1    7   33    5 o   58.648   12.545   0.2974   0.1147   0.3903   0.1602   0.1999   0.1642   66.528   15.305   49.555   17.042 16.97231 22.90586 
1 1 1    7   33    6 o   96.094   7.9558   0.7604   0.1218   0.6270   0.1665   0.9137   0.1785   85.672   12.457  104.397   10.797 -18.72490 16.48496 
1 1 1    7   33    7 o   71.296   10.763   0.4329   0.1195   0.4470   0.1664   0.4179   0.1716   70.724   15.104   67.980   15.979 2.744080 21.98737 
1 1 1    7   33    8 o   37.058   14.455   0.0866   0.1243   0.2661   0.1711  -0.1139   0.1808   53.894   17.370   31.946   14.805 21.94859 22.82370 
1 1 1    7   34    0 o  258.861   8.8474   5.5228   0.3671   5.5228   0.3671   5.5228   0.3671  258.861   8.8474  258.861   8.8474 0.000000 0.000000 
1 1 1    7   34    1 o  232.367   6.1745   4.3722   0.2306   4.5703   0.3217   4.1632   0.3306  236.771   8.4562  225.718   9.1132 11.05302 12.43213 
1 1 1    7   34    2 o   88.947   8.5860   0.6513   0.1212   0.6708   0.1832   0.6361   0.1616   88.882   13.230   86.959   11.876 1.923134 17.77851 
1 1 1    7   34    3 o  119.218   7.9493   1.1630   0.1514   1.1237   0.2133   1.2028   0.2150  116.011   11.596  120.184   11.264 -4.172966 16.16609 
1 1 1    7   34    4 o   89.465   9.6422   0.6646   0.1364   0.5423   0.2030   0.7653   0.1843   78.287   16.648   95.161   12.339 -16.87413 20.72246 
1 1 1    7   34    5 o  138.461   6.6492   1.5589   0.1479   1.6345   0.2148   1.4906   0.2041  140.593   9.5651  134.254   9.5199 6.338974 13.49517 
1 1 1    7   34    6 o  117.488   7.7218   1.1348   0.1450   1.2238   0.2123   1.0570   0.1984  120.628   11.077  111.995   11.175 8.632835 15.73472 
1 1 1    7   34    7 o   43.406   17.305   0.1149   0.1816   0.1858   0.2146  -0.0641   0.3410   49.656   19.098   46.446   21.075 3.210381 28.44102 
1 1 1    7   35    0 o   55.274   18.258   0.3347   0.1441   0.3347   0.1441   0.3347   0.1441   55.274   18.258   55.274   18.258 0.000000 0.000000 
1 1 1    7   35    1 o  174.012   5.7195   2.4501   0.1599   2.6301   0.2251   2.2666   0.2273  179.754   7.7931  166.453   8.5253 13.30067 11.55048 
1 1 1    7   35    2 o  109.687   7.0506   0.9814   0.1236   1.0345   0.1746   0.9279   0.1751  111.866   9.8099  105.705   10.444 6.160789 14.32839 
1 1 1    7   35    3 o   98.534   8.2693   0.7982   0.1297   0.7055   0.1803   0.8977   0.1868   91.211   12.638  103.527   11.421 -12.31617 17.03358 
1 1 1    7   35    4 o  110.219   8.1656   0.9986   0.1436   0.9774   0.2070   1.0182   0.1993  107.577   12.192  110.141   11.429 -2.564331 16.71097 
1 1 1    7   35    5 o   61.363   12.601   0.3276   0.1201   0.0937   0.1628   0.6071   0.1779   41.205   16.397   83.631   13.716 -42.42582 21.37726 
1 1 1    7   35    6 o  100.161   33.661   1.2286   0.6400   1.2286   0.6400   0.0000   0.0000  100.161   33.661  ?   ?  0.000000 33.66070 
1 1 1    7   36    0 o   44.172   17.875   0.2361   0.1241   0.2361   0.1241   0.2361   0.1241   44.172   17.875   44.172   17.875 0.000000 0.000000 
1 1 1    7   36    1 o   53.501   11.102   0.2450   0.0923   0.1722   0.1369   0.3056   0.1250   46.089   15.570   59.300   13.429 -13.21092 20.56111 
1 1 1    7   36    2 o   69.135   10.675   0.4035   0.1148   0.2332   0.1571   0.5985   0.1681   52.176   16.626   83.705   12.915 -31.52923 21.05302 
1 1 1    7   36    3 o   88.241   9.2299   0.6468   0.1289   0.6094   0.1639   0.7075   0.2088   84.513   12.442   90.119   14.944 -5.605476 19.44570 
1 1 1    7   36    4 o   60.042   21.684   0.3091   0.2682   0.3091   0.2682   0.0000   0.0000   60.042   21.684  ?   ?  0.000000 21.68393 
1 1 1    8    1    0 o  1698.08   6.7879  231.722   1.8522  231.722   1.8522  231.722   1.8522  1698.08   6.7879  1698.08   6.7879 0.000000 0.000000 
1 1 1    8    1    1 o  698.615   3.3766   39.218   0.3791   39.526   0.5378   38.913   0.5345  701.340   4.7715  695.877   4.7793 5.463074 6.753459 
1 1 1    8    1    2 o  582.358   3.5788   27.251   0.3349   27.117   0.4609   27.402   0.4875  580.904   4.9375  583.941   5.1951 -3.036682 7.167170 
1 1 1    8    1    3 o  852.432   4.0323   58.390   0.5524   58.552   0.8530   58.273   0.7248  853.559   6.2189  851.550   5.2969 2.008850 8.168932 
1 1 1    8    1    4 o  483.633   3.9751   18.796   0.3089   18.904   0.4400   18.691   0.4339  484.991   5.6459  482.254   5.5984 2.737000 7.950995 
1 1 1    8    1    5 o   94.122   4.2111   0.7120   0.0637   0.7337   0.0966   0.6952   0.0847   95.328   6.3438   92.827   5.7058 2.501045 8.532302 
1 1 1    8    1    6 o  963.231   4.0135   74.576   0.6213   74.780   0.9024   74.391   0.8565  964.361   5.8233  961.885   5.5412 2.475952 8.038401 
1 1 1    8    1    7 f  340.002   4.1613   9.2933   0.2274   9.6450   0.3387   9.0048   0.3067  346.277   6.0872  334.609   5.7044 11.66760 8.342274 
1 1 1    8    1    8 o  268.574   4.2086   5.7986   0.1816   6.1680   0.2741   5.5095   0.2425  276.918   6.1602  261.736   5.7661 15.18188 8.437753 
1 1 1    8    1    9 o  332.934   4.2336   8.9107   0.2265   8.9649   0.3265   8.8604   0.3145  333.858   6.0862  331.917   5.8959 1.940491 8.473637 
1 1 1    8    1   10 o  431.668   4.3650   14.981   0.3028   14.595   0.4264   15.373   0.4301  425.947   6.2287  437.164   6.1223 -11.21738 8.733849 
1 1 1    8    1   11 o  303.626   5.1787   7.4150   0.2527   7.4998   0.3778   7.3465   0.3399  305.162   7.7049  302.088   7.0007 3.074005 10.41037 
1 1 1    8    1   12 o   98.891   7.4347   0.7926   0.1173   0.9415   0.1721   0.6636   0.1603  107.471   10.083   89.853   11.352 17.61764 15.18364 
1 1 1    8    1   13 o   44.712   14.544   0.1588   0.1198   0.0555   0.1727   0.2544   0.1662   40.837   16.661   55.427   17.024 -14.58965 23.82026 
1 1 1    8    1   14 o  167.900   7.3200   2.2868   0.1975   2.3231   0.2743   2.2478   0.2847  168.183   10.196  165.217   10.780 2.965836 14.83826 
1 1 1    8    1   15 o  127.602   9.4907   1.3566   0.1932   1.1785   0.2888   1.5009   0.2600  115.196   16.034  132.673   12.336 -17.47765 20.23014 
1 1 1    8    1   16 o   38.247   14.795   0.1114   0.1294   0.1700   0.1901   0.0609   0.1765   45.111   17.794   38.059   16.268 7.051537 24.11007 
1 1 1    8    1   17 o   47.335   16.469   0.2750   0.1535   0.3007   0.2074   0.2439   0.2283   46.743   18.538   43.338   18.513 3.404446 26.19856 
1 1 1    8    1   18 o   28.087   13.417   0.0405   0.1699   0.2352   0.2584  -0.1078   0.2256   33.595   16.177   26.506   13.211 7.089504 20.88618 
1 1 1    8    1   19 o   33.137   14.466   0.2861   0.1455   0.1610   0.2094   0.4027   0.2023   26.415   13.092   32.591   15.286 -6.175671 20.12628 
1 1 1    8    2    0 o  2054.23   7.6429  339.128   2.5229  339.128   2.5229  339.128   2.5229  2054.23   7.6429  2054.23   7.6429 0.000000 0.000000 
1 1 1    8    2    1 o  1531.40   4.4277  188.452   1.0896  188.894   1.4768  187.923   1.6142  1533.14   5.9944  1529.16   6.5690 3.971313 8.892923 
1 1 1    8    2    2 o  1160.46   4.4553  108.214   0.8308  109.104   1.1803  107.341   1.1697  1165.16   6.3040  1155.70   6.2982 9.451904 8.911114 
1 1 1    8    2    3 o  617.307   3.8767   30.621   0.3846   30.281   0.5574   30.930   0.5313  613.839   5.6506  620.388   5.3289 -6.548889 7.767038 
1 1 1    8    2    4 o  324.924   3.7518   8.4839   0.1959   8.8036   0.2959   8.2343   0.2614  330.968   5.5630  320.095   5.0819 10.87247 7.534773 
1 1 1    8    2    5 o  468.310   3.5307   17.625   0.2657   17.598   0.3760   17.652   0.3756  467.912   5.0004  468.626   4.9869 -0.7142944 7.062058 
1 1 1    8    2    6 o  805.073   3.8215   52.096   0.4944   51.746   0.6987   52.448   0.6996  802.216   5.4201  807.642   5.3906 -5.426147 7.644398 
1 1 1    8    2    7 o  199.632   4.1471   3.2037   0.1330   3.3452   0.1879   3.0615   0.1884  203.947   5.7339  195.099   6.0084 8.848419 8.305294 
1 1 1    8    2    8 o  270.578   4.0826   5.8852   0.1775   6.0811   0.2548   5.7005   0.2475  274.981   5.7659  266.237   5.7840 8.744873 8.167058 
1 1 1    8    2    9 o  173.955   4.6667   2.4328   0.1305   2.3534   0.1846   2.5120   0.1844  171.040   6.7168  176.714   6.4921 -5.674210 9.341439 
1 1 1    8    2   10 o  314.140   4.8927   7.9349   0.2470   7.9035   0.3272   7.9766   0.3766  313.430   6.4962  314.812   7.4439 -1.382172 9.879846 
1 1 1    8    2   11 o  388.868   5.3556   12.164   0.3347   11.684   0.4645   12.682   0.4826  380.905   7.5887  396.833   7.5678 -15.92798 10.71726 
1 1 1    8    2   12 o  193.376   5.7106   3.0103   0.1775   3.1653   0.2521   2.8581   0.2498  198.119   7.9183  188.229   8.2599 9.889786 11.44228 
1 1 1    8    2   13 o  127.888   7.7535   1.3266   0.1586   1.2963   0.2165   1.3616   0.2330  125.858   10.808  128.892   11.365 -3.034309 15.68403 
1 1 1    8    2   14 o  131.262   8.2453   1.4073   0.1730   1.3051   0.2372   1.5236   0.2530  125.270   11.925  135.504   11.736 -10.23350 16.73158 
1 1 1    8    2   15 o   58.505   15.682   0.3103   0.1504   0.1767   0.2331   0.4056   0.1969   50.268   19.743   66.021   18.047 -15.75327 26.74823 
1 1 1    8    2   16 o   27.135   12.465  -0.0581   0.1242   0.1212   0.1824  -0.2131   0.1695   41.609   17.066   26.695   12.916 14.91378 21.40276 
1 1 1    8    2   17 o   37.522   15.104   0.1480   0.1398   0.2263   0.1955   0.0663   0.1999   42.321   17.545   35.018   15.984 7.303116 23.73379 
1 1 1    8    2   18 o   35.808   14.952   0.2161   0.1435  -0.0747   0.2138   0.4547   0.1936   26.564   13.177   45.648   17.972 -19.08317 22.28463 
1 1 1    8    2   19 o   30.525   13.755   0.2325   0.1424   0.2573   0.2070   0.2103   0.1961   28.271   13.811   27.497   13.435 0.7731438 19.26797 
1 1 1    8    3    0 o  981.325   5.3873   77.389   0.8495   77.389   0.8495   77.389   0.8495  981.325   5.3873  981.325   5.3873 0.000000 0.000000 
1 1 1    8    3    1 o  1237.98   4.2912  123.154   0.8537  122.143   1.2635  124.004   1.1580  1232.82   6.3775  1242.19   5.8012 -9.378174 8.621246 
1 1 1    8    3    2 o  483.360   3.7884   18.774   0.2943   18.437   0.4010   19.167   0.4331  478.983   5.2102  488.376   5.5186 -9.393463 7.589543 
1 1 1    8    3    3 o  214.650   4.0807   3.7025   0.1408   3.9575   0.1955   3.4278   0.2029  221.910   5.4813  206.519   6.1126 15.39105 8.210299 
1 1 1    8    3    4 o  475.711   3.7291   18.185   0.2851   18.533   0.3947   17.806   0.4122  480.207   5.1144  470.694   5.4498 9.513397 7.473751 
1 1 1    8    3    5 o  366.370   3.8612   10.788   0.2273   10.692   0.3195   10.886   0.3235  364.696   5.4525  367.988   5.4699 -3.292389 7.723311 
1 1 1    8    3    6 o  255.143   4.2705   5.2331   0.1751   5.2324   0.2358   5.2338   0.2614  255.079   5.7522  255.088   6.3779 -0.9384155E-02 8.588655 
1 1 1    8    3    7 o  181.822   4.4532   2.6577   0.1301   2.7316   0.1830   2.5822   0.1850  184.285   6.1799  179.168   6.4263 5.116898 8.915688 
1 1 1    8    3    8 o  242.610   4.4350   4.7318   0.1729   4.5135   0.2398   4.9681   0.2495  236.886   6.2996  248.533   6.2480 -11.64740 8.872534 
1 1 1    8    3    9 o  194.506   4.5192   3.0415   0.1413   2.9425   0.1999   3.1402   0.1996  191.260   6.5041  197.587   6.2871 -6.326767 9.046041 
1 1 1    8    3   10 o  413.380   4.6905   13.740   0.3116   13.680   0.4221   13.811   0.4620  412.369   6.3689  414.282   6.9388 -1.912872 9.418652 
1 1 1    8    3   11 o  331.154   5.4278   8.8219   0.2888   8.6618   0.4164   8.9703   0.4010  327.918   7.9023  333.749   7.4767 -5.831238 10.87874 
1 1 1    8    3   12 o  216.436   5.9468   3.7719   0.2068   3.8128   0.2748   3.7185   0.3142  217.433   7.8635  214.590   9.1117 2.842987 12.03567 
1 1 1    8    3   13 f   29.161   13.117  -0.0608   0.1288  -0.0577   0.1692  -0.0650   0.1986   34.330   15.267   37.236   16.551 -2.906078 22.51723 
1 1 1    8    3   14 f  323.870   6.2128   8.4920   0.3234   8.3065   0.4385   8.7129   0.4787  319.242   8.5484  326.638   9.1189 -7.396301 12.49918 
1 1 1    8    3   15 o   39.222   15.241   0.0981   0.1378   0.4241   0.2281  -0.0890   0.1728   66.728   19.826   32.263   14.778 34.46472 24.72738 
1 1 1    8    3   16 o   33.372   14.043   0.0488   0.1281   0.0338   0.1820   0.0634   0.1802   36.730   16.104   38.076   16.361 -1.346603 22.95700 
1 1 1    8    3   17 o   32.146   14.111   0.0653   0.1401   0.0028   0.1932   0.1346   0.2035   32.170   15.041   37.509   16.708 -5.339081 22.48150 
1 1 1    8    3   18 o   35.846   15.021   0.2228   0.1455   0.2234   0.2191   0.2224   0.1947   33.344   15.724   33.842   15.569 -0.4984550 22.12733 
1 1 1    8    3   19 o   23.807   11.546   0.0572   0.1376   0.3211   0.2045  -0.1610   0.1859   29.632   14.300   20.943   10.629 8.688471 17.81754 
1 1 1    8    4    0 o  922.962   5.8822   68.461   0.8724   68.461   0.8724   68.461   0.8724  922.962   5.8822  922.962   5.8822 0.000000 0.000000 
1 1 1    8    4    1 o  966.812   4.0135   75.111   0.6236   74.706   0.8783   75.523   0.8855  964.158   5.6684  969.417   5.6840 -5.258545 8.027365 
1 1 1    8    4    2 o  1102.85   3.9908   97.736   0.7073   97.557   0.9984   97.916   1.0021  1101.78   5.6389  1103.81   5.6493 -2.029297 7.981945 
1 1 1    8    4    3 f  1038.65   3.9955   86.690   0.6669   86.699   0.9405   86.681   0.9458  1038.64   5.6347  1038.53   5.6670 0.1070557 7.991553 
1 1 1    8    4    4 o  647.120   3.7484   33.653   0.3898   33.936   0.5534   33.375   0.5491  649.780   5.2998  644.387   5.3031 5.392944 7.497362 
1 1 1    8    4    5 o  559.250   3.7266   25.137   0.3349   24.988   0.4863   25.271   0.4619  557.508   5.4286  560.675   5.1261 -3.166687 7.466363 
1 1 1    8    4    6 o  217.741   4.8000   3.8118   0.1680   3.9196   0.2520   3.7255   0.2253  220.719   7.1037  215.207   6.5151 5.511139 9.638946 
1 1 1    8    4    7 o  438.438   4.4646   15.453   0.3146   15.370   0.4688   15.522   0.4242  437.115   6.6744  439.310   6.0089 -2.195465 8.980748 
1 1 1    8    4    8 o  504.373   4.4080   20.450   0.3573   20.873   0.5475   20.136   0.4715  509.400   6.6879  500.395   5.8638 9.005341 8.894469 
1 1 1    8    4    9 o  357.851   4.2964   10.294   0.2471   10.281   0.3556   10.307   0.3436  357.526   6.1887  357.987   5.9720 -0.4610596 8.600267 
1 1 1    8    4   10 o  232.462   4.9024   4.3452   0.1831   4.3348   0.2551   4.3562   0.2631  232.104   6.8394  232.665   7.0359 -0.5610352 9.812298 
1 1 1    8    4   11 o  539.015   5.0438   23.369   0.4369   22.929   0.6071   23.842   0.6292  533.642   7.0796  544.142   7.1952 -10.50000 10.09416 
1 1 1    8    4   12 o  196.441   6.0463   3.1077   0.1909   3.0485   0.2608   3.1760   0.2801  194.360   8.3489  198.337   8.7891 -3.977158 12.12240 
1 1 1    8    4   13 o  114.279   8.7716   1.0641   0.1599   0.9367   0.2205   1.2051   0.2321  106.216   13.204  120.945   12.103 -14.72868 17.91162 
1 1 1    8    4   14 o  107.723   11.441   0.9676   0.1950   1.0884   0.2655   0.8261   0.2874  112.921   15.002   96.344   19.237 16.57645 24.39513 
1 1 1    8    4   15 o   79.501   11.986   0.5469   0.1484   0.5852   0.2179   0.5138   0.2026   79.318   17.558   74.361   17.283 4.956741 24.63658 
1 1 1    8    4   16 o   34.892   14.109   0.0792   0.1226  -0.0446   0.1740   0.2011   0.1727   32.445   14.849   45.906   17.253 -13.46081 22.76296 
1 1 1    8    4   17 o   46.482   15.929   0.2713   0.1434   0.1320   0.2045   0.4058   0.2010   36.994   16.594   52.252   18.783 -15.25828 25.06318 
1 1 1    8    4   18 o   29.197   13.467   0.0974   0.1470   0.0577   0.2162   0.1315   0.2006   28.921   14.126   30.632   14.616 -1.711233 20.32687 
1 1 1    8    4   19 o   34.932   14.864   0.3345   0.1462   0.3545   0.2163   0.3176   0.1983   29.553   14.366   29.530   14.207 0.2318192E-01 20.20445 
1 1 1    8    5    0 o  338.695   4.8964   9.2237   0.2664   9.2237   0.2664   9.2237   0.2664  338.695   4.8964  338.695   4.8964 0.000000 0.000000 
1 1 1    8    5    1 o  1421.61   4.4494  162.403   1.0165  163.499   1.4116  161.224   1.4649  1426.31   6.1586  1416.34   6.4362 9.971069 8.908023 
1 1 1    8    5    2 o  996.637   4.0939   79.819   0.6557   79.085   0.8783   80.743   0.9854  991.997   5.5097  1002.32   6.1179 -10.32056 8.233189 
1 1 1    8    5    3 o  773.557   3.9821   48.087   0.4950   47.873   0.6641   48.355   0.7425  771.784   5.3546  775.640   5.9573 -3.855713 8.010056 
1 1 1    8    5    4 o  460.794   3.8733   17.064   0.2868   16.748   0.4044   17.384   0.4069  456.457   5.5126  465.046   5.4446 -8.588440 7.748083 
1 1 1    8    5    5 o  721.250   3.8124   41.811   0.4419   41.901   0.6153   41.716   0.6350  721.917   5.3037  720.300   5.4858 1.617188 7.630434 
1 1 1    8    5    6 o  188.262   4.1398   2.8491   0.1252   2.8885   0.1766   2.8091   0.1777  189.519   5.7978  186.895   5.9159 2.623932 8.283217 
1 1 1    8    5    7 o  466.065   4.2451   17.461   0.3179   17.535   0.4480   17.386   0.4513  466.951   5.9696  464.952   6.0406 1.999268 8.492657 
1 1 1    8    5    8 o  177.773   4.6237   2.5406   0.1321   2.5854   0.1890   2.4979   0.1847  179.285   6.5606  176.228   6.5209 3.056564 9.250012 
1 1 1    8    5    9 o  538.331   4.5835   23.298   0.3965   22.904   0.5525   23.716   0.5694  533.617   6.4436  542.995   6.5249 -9.378357 9.170293 
1 1 1    8    5   10 o  274.828   5.4594   6.0745   0.2411   6.1738   0.3401   5.9741   0.3419  276.940   7.6411  272.415   7.8105 4.525757 10.92662 
1 1 1    8    5   11 o  231.346   5.8192   4.3066   0.2163   4.2647   0.3171   4.3432   0.2959  230.021   8.5777  232.182   7.9314 -2.160721 11.68264 
1 1 1    8    5   12 o  197.609   5.8486   3.1446   0.1857   3.2391   0.2643   3.0524   0.2611  200.338   8.2084  194.464   8.3545 5.874023 11.71222 
1 1 1    8    5   13 o   45.853   15.612   0.1618   0.1377   0.1684   0.1923   0.1547   0.1973   49.692   18.296   49.080   18.442 0.6119003 25.97846 
1 1 1    8    5   14 o  154.128   8.0816   1.9415   0.1995   1.9665   0.2972   1.9211   0.2691  153.511   12.147  152.192   11.078 1.319107 16.43976 
1 1 1    8    5   15 o   88.175   10.520   0.6621   0.1461   0.5539   0.2046   0.7747   0.2088   77.232   16.950   93.348   14.379 -16.11623 22.22744 
1 1 1    8    5   16 o   56.646   14.387   0.3157   0.1312   0.3591   0.1872   0.2739   0.1840   57.509   18.131   50.895   18.006 6.613716 25.55260 
1 1 1    8    5   17 o   29.982   13.411   0.0416   0.1326  -0.0261   0.1932   0.1019   0.1823   30.637   14.541   34.815   15.639 -4.178820 21.35402 
1 1 1    8    5   18 o   27.149   12.942   0.0410   0.1564  -0.1707   0.2319   0.2176   0.2118   25.214   12.685   32.820   15.472 -7.606750 20.00664 
1 1 1    8    5   19 o   30.585   13.885   0.2654   0.1482   0.3318   0.2187   0.2090   0.2016   28.485   13.974   26.501   13.081 1.984388 19.14137 
1 1 1    8    6    0 o  821.931   5.0535   54.293   0.6674   54.293   0.6674   54.293   0.6674  821.931   5.0535  821.931   5.0535 0.000000 0.000000 
1 1 1    8    6    1 o  980.018   3.7215   77.178   0.5861   76.821   0.8252   77.541   0.8326  977.701   5.2522  982.271   5.2743 -4.570190 7.443370 
1 1 1    8    6    2 o  619.690   3.6360   30.859   0.3621   30.941   0.4910   30.761   0.5361  620.480   4.9239  618.668   5.3927 1.812439 7.302438 
1 1 1    8    6    3 o  109.832   3.9934   0.9694   0.0705   1.0626   0.0971   0.8657   0.1025  114.980   5.2553  103.591   6.1836 11.38860 8.115120 
1 1 1    8    6    4 o  276.909   4.0828   6.1629   0.1817   6.0961   0.2442   6.2457   0.2719  275.371   5.5182  278.713   6.0710 -3.342072 8.204115 
1 1 1    8    6    5 o  701.457   4.1291   39.551   0.4654   40.330   0.6365   38.657   0.6823  708.203   5.5931  693.313   6.1242 14.88989 8.293858 
1 1 1    8    6    6 o  513.228   3.7969   21.172   0.3131   21.436   0.4452   20.913   0.4406  516.329   5.3655  509.994   5.3755 6.335114 7.595069 
1 1 1    8    6    7 o  288.682   4.1661   6.6988   0.1933   6.8203   0.2691   6.5694   0.2778  291.233   5.7492  285.814   6.0482 5.419098 8.344686 
1 1 1    8    6    8 o  511.021   4.3553   20.992   0.3577   21.094   0.4985   20.884   0.5134  512.153   6.0570  509.584   6.2698 2.568420 8.717653 
1 1 1    8    6    9 f  297.565   4.9840   7.1191   0.2383   6.6832   0.3128   7.7227   0.3680  288.235   6.7522  309.804   7.3926 -21.56891 10.01213 
1 1 1    8    6   10 o  349.337   5.3181   9.8144   0.2985   9.4548   0.4156   10.198   0.4291  342.719   7.5461  355.937   7.5026 -13.21814 10.64111 
1 1 1    8    6   11 o  232.964   5.4628   4.3665   0.2045   4.6379   0.3027   4.1386   0.2774  239.922   7.8500  226.658   7.6168 13.26353 10.93788 
1 1 1    8    6   12 o  209.604   5.8778   3.5385   0.1980   3.5300   0.2808   3.5469   0.2791  209.097   8.3580  209.604   8.2872 -0.5074158 11.77005 
1 1 1    8    6   13 o  226.588   6.5793   4.1474   0.2396   3.8069   0.3301   4.5263   0.3482  216.462   9.4902  236.117   9.1768 -19.65486 13.20142 
1 1 1    8    6   14 o   62.097   14.681   0.3378   0.1442   0.2321   0.2159   0.4229   0.1937   54.223   19.470   68.799   17.486 -14.57623 26.16908 
1 1 1    8    6   15 o   86.224   10.993   0.6387   0.1489   0.5709   0.2075   0.7106   0.2137   78.110   17.013   88.311   15.627 -10.20110 23.10036 
1 1 1    8    6   16 o   49.123   14.837   0.2433   0.1270   0.0986   0.1850   0.3722   0.1747   39.245   16.711   58.704   17.324 -19.45973 24.07070 
1 1 1    8    6   17 o   26.178   12.200  -0.0239   0.1255  -0.1115   0.1875   0.0471   0.1689   27.667   13.432   31.695   14.551 -4.028095 19.80287 
1 1 1    8    6   18 o   31.279   14.178   0.1547   0.1538   0.0962   0.2246   0.2065   0.2111   29.423   14.376   32.227   15.268 -2.804501 20.97096 
1 1 1    8    6   19 o   22.131   10.932   0.0163   0.1417  -0.1616   0.2013   0.1909   0.1995   20.806   10.607   25.770   12.773 -4.964556 16.60345 
1 1 1    8    7    0 o  476.162   4.7975   18.225   0.3670   18.225   0.3670   18.225   0.3670  476.162   4.7975  476.162   4.7975 0.000000 0.000000 
1 1 1    8    7    1 o  119.473   3.6587   1.1470   0.0702   1.1024   0.0986   1.1930   0.1000  117.117   5.2414  121.834   5.1101 -4.716667 7.320174 
1 1 1    8    7    2 o  311.908   3.4399   7.8180   0.1724   7.8532   0.2435   7.7826   0.2441  312.588   4.8482  311.179   4.8821 1.408905 6.880393 
1 1 1    8    7    3 o  635.195   3.7510   32.426   0.3829   32.560   0.5421   32.293   0.5409  636.434   5.3005  633.820   5.3101 2.613770 7.502807 
1 1 1    8    7    4 o  215.369   3.9618   3.7281   0.1371   3.6409   0.1806   3.8468   0.2106  212.806   5.2820  218.723   5.9926 -5.917206 7.988154 
1 1 1    8    7    5 o  484.793   4.4961   18.893   0.3503   18.579   0.4664   19.300   0.5304  480.646   6.0388  489.837   6.7386 -9.190582 9.048496 
1 1 1    8    7    6 o  409.761   4.2806   13.497   0.2819   13.288   0.4064   13.690   0.3913  406.491   6.2215  412.604   5.9012 -6.113098 8.574981 
1 1 1    8    7    7 o  201.678   4.4166   3.2695   0.1431   3.2832   0.1943   3.2534   0.2116  202.061   5.9847  201.126   6.5478 0.9350739 8.870797 
1 1 1    8    7    8 o  293.550   4.5777   6.9271   0.2159   6.7993   0.2942   7.0763   0.3179  290.768   6.2968  296.616   6.6700 -5.848694 9.172687 
1 1 1    8    7    9 o  154.884   5.4204   1.9290   0.1349   2.0021   0.1856   1.8470   0.1964  157.744   7.3220  151.270   8.1107 6.473770 10.92679 
1 1 1    8    7   10 o  486.063   4.7703   18.997   0.3726   19.095   0.5402   18.908   0.5146  487.116   6.9007  484.755   6.6065 2.360840 9.553323 
1 1 1    8    7   11 o  345.781   5.2973   9.6196   0.2944   9.9841   0.4180   9.2610   0.4146  352.052   7.3887  339.039   7.6091 13.01321 10.60621 
1 1 1    8    7   12 o   97.385   8.9807   0.7730   0.1390   0.6060   0.1993   0.9310   0.1939   84.904   15.162  106.520   11.509 -21.61664 19.03537 
1 1 1    8    7   13 o   38.510   14.918   0.0815   0.1317   0.1976   0.1900  -0.0260   0.1827   51.497   18.287   37.175   16.220 14.32231 24.44382 
1 1 1    8    7   14 o   74.493   12.784   0.4759   0.1475   0.4427   0.2178   0.5042   0.2005   69.837   18.932   75.154   17.001 -5.316727 25.44559 
1 1 1    8    7   15 o  114.796   8.5514   1.1025   0.1566   1.1016   0.2256   1.1034   0.2176  112.117   12.751  112.584   12.222 -0.4665527 17.66214 
1 1 1    8    7   16 o   32.214   13.777   0.0450   0.1267   0.3150   0.1931  -0.1589   0.1679   52.563   18.461   27.336   13.131 25.22706 22.65495 
1 1 1    8    7   17 o   53.352   15.898   0.3691   0.1465   0.3546   0.2033   0.3848   0.2114   46.282   18.353   47.493   18.754 -1.210472 26.24006 
1 1 1    8    7   18 o   24.391   11.870  -0.0347   0.1488   0.2000   0.2282  -0.2082   0.1962   31.669   15.238   23.125   11.638 8.544001 19.17368 
1 1 1    8    7   19 o   24.367   11.828   0.1159   0.1453   0.1117   0.2074   0.1200   0.2036   23.921   12.029   24.058   12.073 -0.1374016 17.04250 
1 1 1    8    8    0 o  200.323   4.8917   3.2307   0.1573   3.2307   0.1573   3.2307   0.1573  200.323   4.8917  200.323   4.8917 0.000000 0.000000 
1 1 1    8    8    1 o  424.404   3.5108   14.475   0.2394   14.411   0.3285   14.547   0.3497  423.437   4.8277  425.426   5.1158 -1.988525 7.034053 
1 1 1    8    8    2 f  527.116   3.5215   22.329   0.2983   22.214   0.4214   22.445   0.4223  525.707   4.9880  528.427   4.9733 -2.719910 7.043762 
1 1 1    8    8    3 o  243.420   3.7774   4.7623   0.1478   4.7308   0.2095   4.7934   0.2084  242.581   5.3741  244.182   5.3119 -1.600861 7.556280 
1 1 1    8    8    4 o  368.586   3.9218   10.920   0.2323   10.934   0.3202   10.904   0.3375  368.769   5.4030  368.249   5.7037 0.5196228 7.856498 
1 1 1    8    8    5 o  207.227   4.0977   3.4517   0.1365   3.5004   0.1847   3.3932   0.2025  208.650   5.5072  205.415   6.1359 3.235153 8.244909 
1 1 1    8    8    6 o  256.971   4.4726   5.3081   0.1847   5.3806   0.2449   5.2124   0.2813  258.679   5.8906  254.568   6.8762 4.110382 9.054343 
1 1 1    8    8    7 o  185.258   4.7388   2.7589   0.1411   2.8432   0.1837   2.6379   0.2202  188.036   6.0804  181.083   7.5675 6.952957 9.707650 
1 1 1    8    8    8 o  263.297   4.8166   5.5731   0.2038   5.7749   0.2755   5.3291   0.3029  267.968   6.3966  257.381   7.3242 10.58743 9.724171 
1 1 1    8    8    9 o  785.357   4.6419   49.586   0.5858   49.671   0.8051   49.491   0.8541  785.831   6.3751  784.349   6.7762 1.481567 9.303690 
1 1 1    8    8   10 o  153.438   5.7543   1.8938   0.1419   1.8983   0.2024   1.8896   0.1989  153.305   8.2475  152.964   8.1216 0.3407898 11.57500 
1 1 1    8    8   11 o  137.675   7.4636   1.5316   0.1645   1.4080   0.2322   1.6562   0.2331  131.514   11.092  142.842   10.221 -11.32791 15.08332 
1 1 1    8    8   12 o   73.768   11.848   0.4529   0.1357   0.5578   0.2039   0.3695   0.1818   81.100   16.211   65.830   17.050 15.26994 23.52670 
1 1 1    8    8   13 o  194.885   6.5867   3.0712   0.2063   3.0418   0.2911   3.1009   0.2923  193.319   9.3716  195.201   9.3186 -1.881546 13.21597 
1 1 1    8    8   14 o  195.502   6.8893   3.1115   0.2164   3.2653   0.3074   2.9603   0.3048  199.055   9.6101  189.055   10.069 10.00003 13.91887 
1 1 1    8    8   15 o   64.435   13.615   0.3777   0.1366   0.6350   0.2024   0.1626   0.1850   82.549   15.831   45.694   17.690 36.85466 23.73898 
1 1 1    8    8   16 o   58.895   14.334   0.3532   0.1344   0.4289   0.1983   0.2889   0.1827   60.310   18.604   50.231   17.926 10.07957 25.83487 
1 1 1    8    8   17 o   29.816   13.673   0.0396   0.1485   0.1085   0.2167  -0.0215   0.2040   34.358   16.019   30.175   14.489 4.182865 21.59971 
1 1 1    8    8   18 f   35.947   15.261   0.2513   0.1534   0.4181   0.2180   0.0876   0.2160   38.862   17.303   28.917   14.123 9.944973 22.33499 
1 1 1    8    8   19 o   22.364   11.530  -0.0543   0.3377  -0.2296   0.4466   0.1798   0.5161   22.168   11.498   23.310   12.096 -1.141245 16.68906 
1 1 1    8    9    0 o  453.420   4.8335   16.528   0.3521   16.528   0.3521   16.528   0.3521  453.420   4.8335  453.420   4.8335 0.000000 0.000000 
1 1 1    8    9    1 o  270.110   3.5654   5.8635   0.1548   5.9828   0.2194   5.7454   0.2183  272.816   5.0045  267.346   5.0818 5.469940 7.132341 
1 1 1    8    9    2 o  472.378   3.8146   17.934   0.2896   18.204   0.4114   17.669   0.4077  475.860   5.3794  468.803   5.4117 7.056824 7.630487 
1 1 1    8    9    3 o  778.457   3.8549   48.707   0.4822   49.260   0.7039   48.217   0.6620  782.731   5.5965  774.426   5.3192 8.305603 7.721049 
1 1 1    8    9    4 o  306.973   4.2489   7.5744   0.2096   7.5142   0.2966   7.6346   0.2962  305.689   6.0381  308.130   5.9823 -2.441376 8.499781 
1 1 1    8    9    5 o  442.924   4.1439   15.769   0.2950   16.131   0.4021   15.346   0.4340  447.923   5.5857  436.854   6.1824 11.06918 8.331993 
1 1 1    8    9    6 o  557.107   4.1105   24.946   0.3680   24.951   0.4973   24.940   0.5472  557.084   5.5548  556.924   6.1137 0.1599121 8.260322 
1 1 1    8    9    7 o  523.538   4.2239   22.031   0.3554   21.916   0.4776   22.174   0.5319  522.091   5.6927  525.117   6.3031 -3.026917 8.493265 
1 1 1    8    9    8 o  565.992   4.5622   25.752   0.4149   26.243   0.5609   25.157   0.6168  571.261   6.1095  559.260   6.8628 12.00061 9.188222 
1 1 1    8    9    9 o  547.550   4.9726   24.106   0.4375   24.507   0.5920   23.623   0.6495  551.941   6.6746  541.811   7.4601 10.12970 10.01012 
1 1 1    8    9   10 o  179.883   5.9717   2.6033   0.1726   2.3978   0.2401   2.8231   0.2483  172.296   8.7006  187.212   8.2546 -14.91652 11.99328 
1 1 1    8    9   11 o  333.771   5.6667   8.9664   0.3039   8.7171   0.4166   9.2503   0.4445  328.836   7.8827  338.703   8.1663 -9.866394 11.35016 
1 1 1    8    9   12 o  103.530   8.9085   0.8735   0.1468   0.7379   0.2122   0.9979   0.2032   93.927   14.527  110.193   11.653 -16.26581 18.62323 
1 1 1    8    9   13 o  140.634   7.9149   1.6103   0.1781   1.6398   0.2518   1.5807   0.2521  141.004   11.206  138.350   11.440 2.654617 16.01376 
1 1 1    8    9   14 o  103.351   9.5764   0.8889   0.1572   0.7023   0.2294   1.0542   0.2159   88.683   16.711  111.461   12.259 -22.77763 20.72484 
1 1 1    8    9   15 o  140.831   7.7642   1.6551   0.1750   1.5911   0.2510   1.7157   0.2442  134.967   11.689  140.934   10.867 -5.967590 15.95955 
1 1 1    8    9   16 f   41.754   15.381   0.1798   0.1359   0.1513   0.2019   0.2034   0.1838   41.017   17.463   43.637   17.404 -2.620155 24.65476 
1 1 1    8    9   17 o   64.273   16.768   0.5602   0.1750   0.4535   0.2585   0.6505   0.2378   45.849   19.645   59.172   20.501 -13.32255 28.39433 
1 1 1    8    9   18 o   29.681   13.764   0.1285   0.1566  -0.1194   0.2184   0.3909   0.2248   25.039   12.557   36.913   16.887 -11.87367 21.04397 
1 1 1    8    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10    0 o  512.504   6.7854   21.127   0.5586   21.127   0.5586   21.127   0.5586  512.504   6.7854  512.504   6.7854 0.000000 0.000000 
1 1 1    8   10    1 o  480.993   3.8245   18.594   0.2956   18.362   0.4082   18.851   0.4286  477.915   5.3155  484.219   5.5086 -6.303955 7.654999 
1 1 1    8   10    2 o  639.288   3.6400   32.847   0.3739   33.011   0.5291   32.683   0.5286  640.799   5.1383  637.605   5.1585 3.193848 7.280935 
1 1 1    8   10    3 o  521.364   4.3555   21.849   0.3649   21.883   0.5009   21.810   0.5327  521.685   5.9749  520.788   6.3652 0.8967896 8.730127 
1 1 1    8   10    4 o  228.029   4.1378   4.1794   0.1516   4.2630   0.2105   4.0892   0.2186  230.266   5.6895  225.513   6.0310 4.753204 8.291149 
1 1 1    8   10    5 o  469.840   4.1060   17.743   0.3100   17.659   0.4275   17.835   0.4502  468.665   5.6768  470.979   5.9480 -2.313904 8.222212 
1 1 1    8   10    6 o  433.019   3.9657   15.070   0.2760   15.025   0.3879   15.117   0.3927  432.304   5.5833  433.620   5.6355 -1.316833 7.933021 
1 1 1    8   10    7 o  395.031   4.0909   12.543   0.2597   12.939   0.3686   12.152   0.3660  401.157   5.7172  388.765   5.8583 12.39163 8.185655 
1 1 1    8   10    8 o  481.643   4.6102   18.648   0.3568   19.155   0.5273   18.221   0.4847  488.006   6.7238  475.987   6.3362 12.01874 9.238873 
1 1 1    8   10    9 o  177.124   5.4723   2.5229   0.1558   2.5019   0.2160   2.5457   0.2248  176.314   7.6251  177.842   7.8650 -1.528168 10.95450 
1 1 1    8   10   10 o  547.894   4.8792   24.142   0.4296   24.587   0.5982   23.668   0.6173  552.697   6.7355  542.213   7.0844 10.48474 9.775290 
1 1 1    8   10   11 o   68.744   13.559   0.3968   0.1445   0.3278   0.2042   0.4661   0.2044   62.836   18.775   74.061   17.463 -11.22479 25.64078 
1 1 1    8   10   12 o  223.081   6.7595   4.0165   0.2423   3.4842   0.3377   4.5814   0.3479  207.199   10.142  237.823   9.1035 -30.62389 13.62852 
1 1 1    8   10   13 o  195.117   7.2607   3.0881   0.2277   3.1377   0.3191   3.0366   0.3249  195.539   10.189  192.203   10.561 3.336182 14.67476 
1 1 1    8   10   14 o   65.471   13.266   0.3757   0.1348   0.3990   0.2032   0.3574   0.1801   65.725   18.471   62.571   17.324 3.153694 25.32357 
1 1 1    8   10   15 o   29.202   13.073  -0.0256   0.1263  -0.0881   0.1866   0.0272   0.1715   32.586   15.080   36.229   15.763 -3.643250 21.81437 
1 1 1    8   10   16 o   24.504   11.721  -0.1125   0.1307  -0.1580   0.1841  -0.0663   0.1854   27.975   13.517   30.763   14.494 -2.787987 19.81852 
1 1 1    8   10   17 o   55.600   17.585   0.4712   0.1760   0.4293   0.2432   0.5173   0.2550   45.017   19.165   48.190   20.011 -3.173119 27.70769 
1 1 1    8   10   18 o   31.329   14.277   0.1773   0.1587   0.1336   0.2192   0.2255   0.2300   29.378   14.322   31.401   15.156 -2.022129 20.85203 
1 1 1    8   11    0 o  534.808   7.8781   23.013   0.6767   23.013   0.6767   23.013   0.6767  534.808   7.8781  534.808   7.8781 0.000000 0.000000 
1 1 1    8   11    1 o  338.171   4.4662   9.1922   0.2427   9.1178   0.3379   9.2714   0.3489  336.740   6.2438  339.559   6.3934 -2.819397 8.936529 
1 1 1    8   11    2 o  573.144   3.8467   26.402   0.3543   26.734   0.4933   26.047   0.5092  576.669   5.3232  569.199   5.5666 7.469238 7.702227 
1 1 1    8   11    3 o  150.615   4.9528   1.8235   0.1199   1.7169   0.1596   1.9616   0.1816  146.115   6.7968  156.173   7.2356 -10.05708 9.927290 
1 1 1    8   11    4 o  208.739   4.3168   3.5021   0.1448   3.5273   0.2144   3.4811   0.1963  209.445   6.3710  208.079   5.8714 1.366135 8.663884 
1 1 1    8   11    5 f  301.023   4.1024   7.2830   0.1984   7.3530   0.2923   7.2232   0.2703  302.413   6.0142  299.745   5.6118 2.668152 8.225751 
1 1 1    8   11    6 o  236.601   4.2832   4.4994   0.1629   4.4176   0.2330   4.5776   0.2277  234.399   6.1847  238.612   5.9395 -4.212769 8.574803 
1 1 1    8   11    7 o  246.318   4.3672   4.8768   0.1729   5.0352   0.2448   4.7194   0.2441  250.242   6.0884  242.263   6.2702 7.978882 8.739741 
1 1 1    8   11    8 o  467.320   4.6501   17.556   0.3492   17.437   0.4891   17.680   0.4987  465.622   6.5369  468.844   6.6196 -3.221649 9.303187 
1 1 1    8   11    9 o  183.863   5.4663   2.7186   0.1615   2.9451   0.2324   2.5072   0.2246  191.290   7.5611  176.484   7.9192 14.80608 10.94919 
1 1 1    8   11   10 o  298.070   4.9319   7.1458   0.2362   7.3305   0.3355   6.9642   0.3327  301.751   6.9186  294.105   7.0395 7.645569 9.870186 
1 1 1    8   11   11 o  310.834   6.2887   7.7826   0.3141   8.1326   0.4516   7.4544   0.4373  317.357   8.8543  303.820   8.9561 13.53659 12.59407 
1 1 1    8   11   12 o  208.729   7.0326   3.5198   0.2359   3.3004   0.3313   3.7455   0.3360  201.244   10.278  214.781   9.7342 -13.53711 14.15594 
1 1 1    8   11   13 o  200.482   7.4916   3.2658   0.2414   3.1926   0.3402   3.3399   0.3424  196.771   10.802  201.357   10.620 -4.586060 15.14801 
1 1 1    8   11   14 o   63.431   13.814   0.3574   0.1368   0.4295   0.1931   0.2848   0.1939   68.097   17.539   56.214   18.516 11.88251 25.50417 
1 1 1    8   11   15 o   40.587   15.025   0.1406   0.1300  -0.1593   0.1758   0.5028   0.1932   28.907   13.763   70.630   17.183 -41.72311 22.01516 
1 1 1    8   11   16 o   37.614   15.129   0.1383   0.1401   0.1558   0.1870   0.1158   0.2116   39.593   16.829   38.309   17.053 1.284065 23.95864 
1 1 1    8   11   17 o   26.909   12.769  -0.0184   0.1489  -0.0352   0.2086  -0.0009   0.2125   29.134   14.150   30.096   14.537 -0.9619865 20.28635 
1 1 1    8   11   18 o   30.562   14.074   0.1717   0.1597   0.0774   0.2279   0.2625   0.2237   27.802   13.758   31.845   15.260 -4.043009 20.54635 
1 1 1    8   12    0 f  819.872   8.2424   54.066   1.0857   54.066   1.0857   54.066   1.0857  819.872   8.2424  819.872   8.2424 0.000000 0.000000 
1 1 1    8   12    1 o  503.257   4.7815   20.358   0.3867   20.198   0.4909   20.620   0.6277  501.211   6.0951  506.323   7.7141 -5.112396 9.831517 
1 1 1    8   12    2 o  693.045   4.4837   38.606   0.4994   38.859   0.6600   38.267   0.7638  695.224   5.9071  689.838   6.8896 5.385315 9.075278 
1 1 1    8   12    3 o  339.341   4.8995   9.2562   0.2672   8.9423   0.3430   9.7407   0.4261  333.490   6.3996  348.009   7.6198 -14.51880 9.950629 
1 1 1    8   12    4 o  124.586   4.6462   1.2476   0.0930   1.3833   0.1305   1.1073   0.1327  131.169   6.1893  117.128   7.0818 14.04111 9.405313 
1 1 1    8   12    5 o  305.058   4.0666   7.4794   0.1994   7.2641   0.2730   7.7255   0.2919  300.598   5.6505  309.991   5.8587 -9.392975 8.139548 
1 1 1    8   12    6 o  191.084   4.4411   2.9348   0.1364   2.8206   0.1894   3.0579   0.1966  187.296   6.2915  195.016   6.2720 -7.719360 8.883735 
1 1 1    8   12    7 o  518.059   4.4491   21.573   0.3704   21.294   0.5271   21.845   0.5206  514.589   6.3747  521.223   6.2148 -6.634644 8.902850 
1 1 1    8   12    8 o  463.787   4.6119   17.292   0.3437   17.035   0.4700   17.587   0.5039  460.226   6.3554  467.595   6.7064 -7.368622 9.239427 
1 1 1    8   12    9 o  196.603   5.6007   3.1088   0.1769   3.2538   0.2429   2.9448   0.2582  201.058   7.5191  191.232   8.4033 9.826782 11.27620 
1 1 1    8   12   10 o  338.224   5.3434   9.2033   0.2904   9.3395   0.3827   9.0184   0.4460  340.562   6.9919  334.507   8.2977 6.054871 10.85075 
1 1 1    8   12   11 o  426.928   5.6165   14.678   0.3853   14.332   0.5405   15.035   0.5495  421.395   7.9818  431.616   7.9221 -10.22113 11.24586 
1 1 1    8   12   12 o  126.270   8.8554   1.2998   0.1786   0.8897   0.2503   1.7246   0.2548  102.603   15.679  145.010   11.015 -42.40699 19.16165 
1 1 1    8   12   13 o  129.275   8.3739   1.3692   0.1730   1.4086   0.2433   1.3289   0.2461  129.927   11.780  125.950   12.319 3.976875 17.04457 
1 1 1    8   12   14 o   81.415   11.243   0.5691   0.1432   0.4586   0.2001   0.6849   0.2049   69.839   17.784   87.352   15.145 -17.51337 23.35892 
1 1 1    8   12   15 o   55.056   14.217   0.2940   0.1267   0.2280   0.1723   0.3714   0.1868   47.986   17.373   59.161   18.021 -11.17438 25.03170 
1 1 1    8   12   16 o   47.610   16.061   0.2722   0.1457   0.5289   0.1999  -0.0192   0.2129   63.899   18.440   32.970   15.532 30.92925 24.11014 
1 1 1    8   12   17 o   47.691   17.131   0.3693   0.1672   0.3975   0.2355   0.3407   0.2373   43.037   18.598   40.568   18.058 2.469761 25.92276 
1 1 1    8   12   18 o   35.834   15.714   0.3254   0.1734   0.2305   0.2340   0.4409   0.2583   30.072   14.690   33.968   16.309 -3.896219 21.94957 
1 1 1    8   13    0 o  387.983   11.578   12.144   0.7204   12.144   0.7204   12.144   0.7204  387.983   11.578  387.983   11.578 0.000000 0.000000 
1 1 1    8   13    1 o  546.806   4.9983   24.034   0.4392   23.587   0.6325   24.449   0.6104  541.588   7.2674  551.416   6.8881 -9.827576 10.01302 
1 1 1    8   13    2 o  195.790   4.1392   3.0809   0.1302   3.0698   0.1757   3.0945   0.1940  195.414   5.5964  196.189   6.1521 -0.7748260 8.316711 
1 1 1    8   13    3 o  268.130   4.2656   5.7782   0.1838   5.5451   0.2453   6.0768   0.2776  262.634   5.8113  274.924   6.2828 -12.28998 8.558323 
1 1 1    8   13    4 o  205.500   4.1872   3.3941   0.1383   3.4922   0.1917   3.2876   0.1997  208.425   5.7226  202.218   6.1448 6.207108 8.396868 
1 1 1    8   13    5 f  200.478   4.3014   3.2303   0.1386   3.1331   0.1941   3.3314   0.1979  197.409   6.1179  203.561   6.0505 -6.152420 8.604515 
1 1 1    8   13    6 o  596.055   4.4270   28.556   0.4240   28.573   0.5755   28.537   0.6273  596.144   6.0070  595.727   6.5522 0.4166260 8.889036 
1 1 1    8   13    7 o   84.230   7.3659   0.5750   0.0987   0.6188   0.1402   0.5320   0.1390   87.070   10.211   80.527   11.032 6.543594 15.03241 
1 1 1    8   13    8 o  160.034   5.6564   2.0595   0.1455   2.0467   0.2084   2.0716   0.2031  159.259   8.1705  160.443   7.8789 -1.184479 11.35050 
1 1 1    8   13    9 o  339.610   4.6916   9.2740   0.2560   9.4472   0.3617   9.0999   0.3625  342.645   6.5687  336.277   6.7083 6.367676 9.388769 
1 1 1    8   13   10 o  373.814   5.1288   11.242   0.3081   11.159   0.4180   11.342   0.4558  372.214   6.9890  375.179   7.5604 -2.965240 10.29591 
1 1 1    8   13   11 o  146.627   7.9506   1.7413   0.1866   1.6544   0.2502   1.8502   0.2802  142.382   11.023  150.485   11.677 -8.102798 16.05789 
1 1 1    8   13   12 o  196.226   7.4237   3.1180   0.2341   3.3028   0.3298   2.9304   0.3323  201.006   10.245  189.060   10.985 11.94582 15.02101 
1 1 1    8   13   13 o   63.336   14.674   0.3520   0.1464   0.5193   0.2195   0.2178   0.1966   75.926   18.222   52.310   18.599 23.61636 26.03753 
1 1 1    8   13   14 o   37.833   14.571   0.0971   0.1250   0.1713   0.1791   0.0266   0.1747   46.517   17.551   37.377   16.085 9.139446 23.80660 
1 1 1    8   13   15 o   37.631   14.545   0.1168   0.1250   0.1004   0.1739   0.1343   0.1797   38.994   16.383   41.219   16.925 -2.224789 23.55594 
1 1 1    8   13   16 o   29.224   13.432  -0.0022   0.1445   0.0056   0.1915  -0.0126   0.2201   32.281   15.054   33.033   15.633 -0.7525215 21.70216 
1 1 1    8   13   17 o   39.125   15.947   0.2406   0.1580   0.2073   0.2097   0.2845   0.2404   35.985   16.404   38.137   17.454 -2.152161 23.95276 
1 1 1    8   13   18 o   26.069   12.891   0.0649   0.1989   0.0171   0.2663   0.1253   0.2992   25.908   13.102   27.210   13.774 -1.301271 19.01014 
1 1 1    8   14    0 o  676.219   7.2578   36.772   0.7885   36.772   0.7885   36.772   0.7885  676.219   7.2578  676.219   7.2578 0.000000 0.000000 
1 1 1    8   14    1 o  671.561   4.4266   36.247   0.4777   36.673   0.7132   35.901   0.6433  675.375   6.5718  668.270   5.9907 7.105713 8.892469 
1 1 1    8   14    2 o  279.589   3.8425   6.2822   0.1726   6.3372   0.2523   6.2338   0.2368  280.775   5.5909  278.483   5.2910 2.292786 7.697571 
1 1 1    8   14    3 o  286.304   4.2608   6.5880   0.1960   6.3495   0.2839   6.8053   0.2710  281.031   6.2862  290.957   5.7965 -9.925385 8.550786 
1 1 1    8   14    4 o  285.820   4.3355   6.5658   0.1991   6.3680   0.2795   6.7697   0.2838  281.441   6.1796  290.186   6.0858 -8.744843 8.673209 
1 1 1    8   14    5 o  694.388   4.2579   38.754   0.4751   38.515   0.6961   38.961   0.6501  692.134   6.2587  696.162   5.8112 -4.028259 8.540569 
1 1 1    8   14    6 o  442.598   4.3846   15.745   0.3119   15.273   0.4521   16.174   0.4307  435.823   6.4558  448.515   5.9757 -12.69220 8.796950 
1 1 1    8   14    7 o  338.899   4.9069   9.2330   0.2672   9.2263   0.3837   9.2394   0.3724  338.683   7.0492  338.934   6.8380 -0.2504883 9.820894 
1 1 1    8   14    8 o  107.855   7.2931   0.9403   0.1257   0.6065   0.1784   1.2691   0.1771   85.664   13.397  125.235   8.8548 -39.57124 16.05859 
1 1 1    8   14    9 o  325.297   4.9547   8.5101   0.2590   8.7154   0.3755   8.3240   0.3577  329.038   7.1024  321.580   6.9214 7.457977 9.917163 
1 1 1    8   14   10 o  150.029   6.8803   1.8133   0.1659   1.9765   0.2308   1.6390   0.2385  156.201   9.2369  142.005   10.528 14.19664 14.00582 
1 1 1    8   14   11 o  299.332   6.2863   7.2258   0.3024   6.8300   0.4158   7.6703   0.4406  290.483   8.9064  307.835   8.9068 -17.35193 12.59589 
1 1 1    8   14   12 o   89.020   10.654   0.6570   0.1494   0.2930   0.2305   0.9207   0.1962   59.817   20.199  105.260   11.799 -45.44313 23.39244 
1 1 1    8   14   13 o  133.425   7.6237   1.4584   0.1628   1.4304   0.2305   1.4862   0.2299  130.760   11.076  133.421   10.815 -2.660614 15.47988 
1 1 1    8   14   14 o   55.214   14.184   0.2811   0.1265   0.3192   0.1864   0.2485   0.1723   57.433   18.092   51.691   17.463 5.742569 25.14543 
1 1 1    8   14   15 o   60.614   13.427   0.3588   0.1273   0.4732   0.1872   0.2604   0.1737   65.855   17.422   49.007   17.479 16.84736 24.67867 
1 1 1    8   14   16 o   62.159   15.283   0.4490   0.1516   0.6817   0.2208   0.2414   0.2085   70.614   19.026   42.023   17.813 28.59185 26.06313 
1 1 1    8   14   17 o   32.935   14.489   0.1363   0.1485   0.2005   0.2095   0.0716   0.2104   35.303   16.207   31.254   14.929 4.049234 22.03488 
1 1 1    8   15    0 o   32.152   18.172   0.1094   0.1441   0.1094   0.1441   0.1094   0.1441   32.152   18.172   32.152   18.172 0.000000 0.000000 
1 1 1    8   15    1 o  215.023   4.8061   3.7161   0.1661   3.7329   0.2180   3.6928   0.2564  215.486   6.2942  214.301   7.4458 1.185608 9.749730 
1 1 1    8   15    2 o  322.253   3.7854   8.3456   0.1960   8.6818   0.2848   8.0428   0.2703  328.647   5.3919  316.322   5.3167 12.32501 7.572271 
1 1 1    8   15    3 o  102.422   5.5012   0.8457   0.0902   0.7518   0.1263   0.9435   0.1289   96.331   8.2373  108.064   7.4691 -11.73251 11.11941 
1 1 1    8   15    4 o  981.161   4.6299   77.375   0.7300   75.327   1.0548   79.257   1.0114  967.919   6.7811  992.889   6.3386 -24.96997 9.282297 
1 1 1    8   15    5 o  198.436   4.6341   3.1650   0.1478   3.1888   0.2151   3.1437   0.2034  199.144   6.7214  197.736   6.3998 1.407822 9.280873 
1 1 1    8   15    6 o  216.510   5.0431   3.7683   0.1755   3.6579   0.2497   3.8760   0.2466  213.261   7.2859  219.534   6.9906 -6.273041 10.09717 
1 1 1    8   15    7 o  627.574   4.5089   31.660   0.4547   31.750   0.6398   31.568   0.6464  628.323   6.3368  626.516   6.4201 1.807068 9.020729 
1 1 1    8   15    8 o  112.584   6.9752   1.0238   0.1256   1.1512   0.1802   0.9036   0.1751  119.165   9.4898  105.359   10.479 13.80581 14.13764 
1 1 1    8   15    9 o  160.115   6.0177   2.0630   0.1548   1.9066   0.2149   2.2318   0.2233  153.554   8.7446  166.210   8.3871 -12.65556 12.11662 
1 1 1    8   15   10 f  491.853   5.2495   19.472   0.4149   19.372   0.5608   19.594   0.6167  490.221   7.1193  492.865   7.7865 -2.644623 10.55053 
1 1 1    8   15   11 o  265.130   6.7058   5.6753   0.2857   5.7724   0.4030   5.5773   0.4051  266.768   9.4010  262.165   9.6154 4.603149 13.44748 
1 1 1    8   15   12 o  134.522   8.5787   1.4792   0.1845   1.1871   0.2795   1.7048   0.2456  118.307   15.041  143.794   10.705 -25.48623 18.46112 
1 1 1    8   15   13 o   42.762   14.618   0.1488   0.1207   0.3217   0.1784   0.0026   0.1640   59.582   17.487   35.816   15.498 23.76539 23.36679 
1 1 1    8   15   14 f   39.570   14.660   0.1259   0.1238   0.0634   0.1773   0.1853   0.1729   38.787   16.433   46.267   17.288 -7.480576 23.85250 
1 1 1    8   15   15 o   41.501   15.716   0.1709   0.1439   0.2623   0.2034   0.0791   0.2037   47.922   18.547   38.200   16.881 9.721615 25.07871 
1 1 1    8   15   16 o   76.368   12.725   0.6108   0.1507   0.3670   0.2111   0.8641   0.2151   48.379   18.847   84.977   16.348 -36.59776 24.94942 
1 1 1    8   15   17 o   49.406   17.038   0.4078   0.1641   0.6567   0.2447   0.2042   0.2213   52.804   20.370   34.630   16.160 18.17382 26.00173 
1 1 1    8   16    0 o  298.250   7.6827   7.1653   0.3677   7.1653   0.3677   7.1653   0.3677  298.250   7.6827  298.250   7.6827 0.000000 0.000000 
1 1 1    8   16    1 o  300.572   4.7904   7.2612   0.2314   6.9450   0.3258   7.5830   0.3287  293.908   6.8983  307.118   6.6594 -13.21011 9.588226 
1 1 1    8   16    2 o  427.363   3.7596   14.678   0.2582   14.792   0.3664   14.565   0.3639  428.978   5.3156  425.684   5.3193 3.294830 7.519992 
1 1 1    8   16    3 o  254.600   4.2510   5.2096   0.1739   5.2139   0.2452   5.2053   0.2468  254.673   5.9909  254.463   6.0344 0.2096100 8.503251 
1 1 1    8   16    4 o  1213.64   4.7869  118.389   0.9336  116.153   1.3254  120.591   1.3152  1201.91   6.8624  1224.68   6.6829 -22.76758 9.578817 
1 1 1    8   16    5 o  107.550   6.3441   0.9333   0.1092   0.9185   0.1561   0.9474   0.1527  106.446   9.2195  108.152   8.8616 -1.705872 12.78784 
1 1 1    8   16    6 o  598.128   4.6099   28.758   0.4431   28.756   0.6467   28.759   0.6083  597.974   6.7303  598.026   6.3297 -0.5230713E-01 9.239176 
1 1 1    8   16    7 o  357.033   5.6828   10.250   0.3261   10.309   0.4624   10.192   0.4599  357.909   8.0388  355.880   8.0411 2.028717 11.37018 
1 1 1    8   16    8 o  681.615   4.6361   37.356   0.5078   37.862   0.7310   36.885   0.7059  685.964   6.6317  677.069   6.4881 8.895325 9.277626 
1 1 1    8   16    9 o  292.125   5.1099   6.8652   0.2399   6.6049   0.3336   7.1441   0.3452  286.355   7.2485  297.818   7.2135 -11.46341 10.22617 
1 1 1    8   16   10 o  286.351   5.7092   6.6045   0.2627   6.1678   0.3552   7.1317   0.3903  276.395   7.9982  297.179   8.1725 -20.78363 11.43509 
1 1 1    8   16   11 o  173.342   7.7139   2.4322   0.2149   2.3649   0.2951   2.5081   0.3135  169.987   10.858  174.973   11.210 -4.986038 15.60644 
1 1 1    8   16   12 o   83.777   11.606   0.5897   0.1520   0.5437   0.2306   0.6251   0.2023   78.052   18.638   85.004   15.373 -6.952408 24.16038 
1 1 1    8   16   13 o   88.959   9.8752   0.6662   0.1388   0.8435   0.1995   0.4999   0.1932   98.759   12.876   73.893   16.669 24.86576 21.06272 
1 1 1    8   16   14 o   35.990   14.200   0.0888   0.1211  -0.0185   0.1671   0.2074   0.1758   33.472   15.008   47.332   17.482 -13.85982 23.04013 
1 1 1    8   16   15 o   43.737   16.023   0.2060   0.1472   0.1080   0.2033   0.3140   0.2134   38.866   17.030   50.095   19.099 -11.22940 25.58919 
1 1 1    8   16   16 o   51.761   16.222   0.3444   0.1501   0.4023   0.2176   0.2919   0.2073   49.662   19.196   43.868   18.114 5.794262 26.39329 
1 1 1    8   16   17 o   31.250   14.091   0.1249   0.1497  -0.0176   0.2133   0.2633   0.2102   28.088   13.783   35.930   16.397 -7.841961 21.42059 
1 1 1    8   17    0 o  574.611   7.4863   26.557   0.6910   26.557   0.6910   26.557   0.6910  574.611   7.4863  574.611   7.4863 0.000000 0.000000 
1 1 1    8   17    1 o  149.192   5.0390   1.7890   0.1208   1.5891   0.1704   1.9911   0.1713  140.376   7.5810  157.373   6.7744 -16.99696 10.16681 
1 1 1    8   17    2 o  375.321   3.8314   11.321   0.2311   11.456   0.3300   11.191   0.3237  377.515   5.4397  373.125   5.3985 4.389679 7.663857 
1 1 1    8   17    3 o  453.443   4.0293   16.524   0.2936   16.927   0.4275   16.165   0.4039  458.874   5.7978  448.439   5.6051 10.43481 8.064178 
1 1 1    8   17    4 o  488.352   4.6985   19.169   0.3687   18.463   0.5090   19.948   0.5348  479.199   6.6103  498.087   6.6819 -18.88809 9.399169 
1 1 1    8   17    5 o  365.249   4.5058   10.723   0.2645   10.894   0.3828   10.567   0.3658  368.075   6.4726  362.523   6.2786 5.552216 9.017466 
1 1 1    8   17    6 o  529.034   4.5637   22.498   0.3880   21.923   0.5534   23.054   0.5441  522.102   6.5964  535.417   6.3234 -13.31519 9.137686 
1 1 1    8   17    7 o   67.931   9.8384   0.3794   0.1043   0.4867   0.1541   0.2888   0.1416   76.609   12.978   58.658   14.975 17.95057 19.81609 
1 1 1    8   17    8 o   38.039   13.422   0.1021   0.1022   0.0368   0.1490   0.1600   0.1404   37.524   15.411   46.274   15.763 -8.749897 22.04523 
1 1 1    8   17    9 o  168.370   6.3782   2.2829   0.1726   2.3939   0.2508   2.1831   0.2378  171.977   9.1083  164.218   9.0465 7.758286 12.83742 
1 1 1    8   17   10 o  247.212   6.1577   4.9269   0.2446   5.2665   0.3351   4.5395   0.3579  255.266   8.1691  236.767   9.4071 18.49873 12.45908 
1 1 1    8   17   11 o  129.801   8.7205   1.3745   0.1808   1.2988   0.2635   1.4418   0.2486  124.905   13.335  132.138   11.834 -7.233047 17.82877 
1 1 1    8   17   12 o   45.277   15.356   0.1652   0.1332   0.2055   0.2072   0.1368   0.1740   51.987   19.013   45.369   17.255 6.617672 25.67598 
1 1 1    8   17   13 o   72.011   11.976   0.4524   0.1337   0.3877   0.1906   0.5152   0.1877   63.953   17.859   74.792   16.092 -10.83831 24.03960 
1 1 1    8   17   14 o   51.012   14.702   0.2538   0.1271   0.2358   0.1777   0.2727   0.1819   48.769   17.644   51.558   17.928 -2.788628 25.15397 
1 1 1    8   17   15 o   76.304   11.986   0.5631   0.1421   0.4303   0.1976   0.7053   0.2045   58.461   18.651   79.863   16.484 -21.40180 24.89127 
1 1 1    8   17   16 o   29.208   13.380   0.0188   0.1417  -0.1218   0.2007   0.1586   0.2002   28.242   13.753   37.156   16.560 -8.914701 21.52633 
1 1 1    8   17   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   18    0 o  494.324   7.6548   19.659   0.6077   19.659   0.6077   19.659   0.6077  494.324   7.6548  494.324   7.6548 0.000000 0.000000 
1 1 1    8   18    1 o  371.743   4.9123   11.107   0.2935   10.873   0.3772   11.466   0.4670  367.767   6.3827  377.607   7.6965 -9.840912 9.998810 
1 1 1    8   18    2 o  524.045   4.1110   22.071   0.3462   22.828   0.4956   21.350   0.4838  532.890   5.7873  515.351   5.8420 17.53937 8.223280 
1 1 1    8   18    3 o  313.752   4.1986   7.9117   0.2117   7.6247   0.2952   8.2155   0.3037  307.967   5.9647  319.678   5.9126 -11.71088 8.398594 
1 1 1    8   18    4 o  486.054   4.7139   18.989   0.3682   18.869   0.4988   19.134   0.5458  484.433   6.4073  487.789   6.9628 -3.355865 9.462244 
1 1 1    8   18    5 o  294.896   4.8671   6.9907   0.2307   7.0083   0.3295   6.9737   0.3230  295.198   6.9460  294.472   6.8252 0.7252808 9.738035 
1 1 1    8   18    6 o  448.809   4.5738   16.193   0.3299   15.769   0.4607   16.638   0.4725  442.793   6.4751  454.826   6.4647 -12.03296 9.149831 
1 1 1    8   18    7 o  325.486   4.7243   8.5181   0.2471   8.3849   0.3462   8.6565   0.3528  322.819   6.6742  328.005   6.6928 -5.185760 9.451936 
1 1 1    8   18    8 o  329.680   4.9987   8.7425   0.2648   8.6481   0.3760   8.8353   0.3731  327.713   7.1391  331.254   7.0088 -3.540924 10.00450 
1 1 1    8   18    9 o  337.094   5.2643   9.1469   0.2852   8.9323   0.4093   9.3493   0.3975  332.778   7.6544  340.523   7.2641 -7.744934 10.55258 
1 1 1    8   18   10 o  403.598   6.1983   13.140   0.4020   13.165   0.5679   13.116   0.5692  403.174   8.7652  402.412   8.8014 0.7619324 12.42155 
1 1 1    8   18   11 o   71.056   13.430   0.4304   0.1477   0.4987   0.2222   0.3763   0.1978   75.249   18.504   65.604   18.148 9.645248 25.91819 
1 1 1    8   18   12 o  147.455   7.9003   1.7828   0.1865   2.1744   0.2981   1.5310   0.2391  161.085   11.595  135.286   11.095 25.79939 16.04839 
1 1 1    8   18   13 o  100.158   9.6834   0.8516   0.1539   0.8123   0.2276   0.8847   0.2089   94.004   15.615   99.805   13.361 -5.800629 20.55099 
1 1 1    8   18   14 o   74.995   11.946   0.5175   0.1391   0.5780   0.1981   0.4586   0.1955   74.823   16.875   65.169   18.050 9.654419 24.70961 
1 1 1    8   18   15 o   40.898   15.626   0.1799   0.1431   0.0608   0.2017   0.3006   0.2030   35.956   16.272   48.211   18.566 -12.25534 24.68694 
1 1 1    8   18   16 o   47.214   16.042   0.2989   0.1454   0.3029   0.2070   0.2950   0.2042   43.331   18.016   43.030   17.891 0.3011589 25.38999 
1 1 1    8   19    0 f  128.619   10.891   1.3592   0.2214   1.3592   0.2214   1.3592   0.2214  128.619   10.891  128.619   10.891 0.000000 0.000000 
1 1 1    8   19    1 o  691.490   4.5142   38.431   0.5016   38.702   0.7154   38.169   0.7036  693.818   6.4163  689.031   6.3541 4.787842 9.030150 
1 1 1    8   19    2 o  401.978   4.0596   12.987   0.2622   12.745   0.3586   13.265   0.3845  398.174   5.6036  406.203   5.8910 -8.028595 8.130413 
1 1 1    8   19    3 o  468.036   4.2819   17.606   0.3221   17.680   0.4428   17.523   0.4693  468.957   5.8755  466.851   6.2553 2.105682 8.581988 
1 1 1    8   19    4 o  392.810   5.0313   12.404   0.3176   12.933   0.4605   11.924   0.4386  401.003   7.1466  385.051   7.0878 15.95276 10.06538 
1 1 1    8   19    5 o  528.260   4.4767   22.432   0.3800   22.478   0.5546   22.391   0.5218  528.676   6.5277  527.675   6.1536 1.000977 8.970912 
1 1 1    8   19    6 o  285.786   4.8846   6.5666   0.2243   6.6914   0.3170   6.4415   0.3175  288.398   6.8392  282.954   6.9833 5.443817 9.774498 
1 1 1    8   19    7 o  175.222   6.0126   2.4701   0.1693   2.5698   0.2567   2.3934   0.2252  178.355   8.9847  172.386   8.1309 5.968719 12.11760 
1 1 1    8   19    8 o  136.126   7.1286   1.4969   0.1554   1.3960   0.2333   1.5774   0.2084  130.917   11.196  139.488   9.3496 -8.570724 14.58643 
1 1 1    8   19    9 o  240.497   5.6392   4.6589   0.2179   4.5019   0.3043   4.8242   0.3123  236.111   8.0196  244.428   7.9507 -8.316483 11.29282 
1 1 1    8   19   10 o  170.022   7.2167   2.3374   0.1972   2.4775   0.2738   2.1865   0.2842  174.314   9.8155  163.445   10.881 10.86909 14.65391 
1 1 1    8   19   11 o  100.185   9.5504   0.8278   0.1519   1.0607   0.2304   0.6488   0.2020  112.385   12.998   86.891   15.010 25.49383 19.85538 
1 1 1    8   19   12 o   66.333   13.377   0.3863   0.1377   0.2049   0.2069   0.5303   0.1844   51.065   18.947   77.081   15.424 -26.01660 24.43118 
1 1 1    8   19   13 o   28.531   12.797  -0.0311   0.1216   0.2179   0.1770  -0.2538   0.1674   48.914   17.623   25.752   12.545 23.16132 21.63253 
1 1 1    8   19   14 o   34.604   14.750   0.0601   0.1444   0.1827   0.1832  -0.1407   0.2346   43.857   17.413   33.310   15.870 10.54743 23.55997 
1 1 1    8   19   15 o   49.390   17.084   0.2983   0.1651   0.0866   0.2288   0.5281   0.2384   37.703   17.168   60.631   20.541 -22.92746 26.77058 
1 1 1    8   19   16 f   30.379   13.732   0.0595   0.1432   0.1206   0.2043   0.0006   0.2007   34.420   15.876   30.531   14.583 3.889227 21.55729 
1 1 1    8   20    0 o  106.742   15.449   0.9736   0.2488   0.9736   0.2488   0.9736   0.2488  106.742   15.449  106.742   15.449 0.000000 0.000000 
1 1 1    8   20    1 o  410.523   5.6131   13.548   0.3703   13.465   0.4667   13.688   0.6084  409.211   7.0972  412.470   9.1783 -3.259155 11.60220 
1 1 1    8   20    2 o  481.065   4.4792   18.601   0.3463   18.055   0.4592   19.320   0.5272  473.892   6.0304  490.176   6.6925 -16.28448 9.008558 
1 1 1    8   20    3 f  454.783   4.4106   16.624   0.3223   16.678   0.4554   16.570   0.4564  455.440   6.2219  453.961   6.2556 1.478455 8.822964 
1 1 1    8   20    4 o  248.163   4.8718   4.9507   0.1943   4.8239   0.2701   5.0867   0.2797  244.906   6.8627  251.485   6.9204 -6.579117 9.746231 
1 1 1    8   20    5 o  288.181   5.0410   6.6771   0.2334   6.8250   0.3464   6.5539   0.3160  291.251   7.4007  285.434   6.8893 5.817535 10.11099 
1 1 1    8   20    6 o  301.639   4.7542   7.3158   0.2304   7.1933   0.3240   7.4413   0.3278  298.994   6.7442  304.106   6.7075 -5.112244 9.511856 
1 1 1    8   20    7 o  109.745   7.1266   0.9739   0.1250   0.8046   0.1743   1.1533   0.1794   99.193   11.125  119.209   9.4416 -20.01664 14.59169 
1 1 1    8   20    8 o  217.116   5.7425   3.7954   0.2004   3.8567   0.2897   3.7391   0.2774  218.625   8.2449  215.291   8.0186 3.333954 11.50120 
1 1 1    8   20    9 o  242.904   5.8244   4.7558   0.2274   4.6909   0.3018   4.8409   0.3457  240.942   7.7941  244.577   8.7964 -3.634628 11.75263 
1 1 1    8   20   10 o   43.458   15.983   0.1286   0.1467   0.0899   0.1749   0.2202   0.2692   42.916   17.023   57.101   21.526 -14.18529 27.44381 
1 1 1    8   20   11 o  194.424   6.5233   3.0673   0.2038   3.4731   0.2911   2.6771   0.2855  206.062   8.7906  180.239   9.8935 25.82294 13.23464 
1 1 1    8   20   12 o  145.346   7.5194   1.7405   0.1750   2.1389   0.2560   1.3905   0.2399  159.669   10.026  127.538   11.839 32.13105 15.51444 
1 1 1    8   20   13 o   58.814   14.058   0.3258   0.1311   0.1755   0.1850   0.4770   0.1856   45.536   17.673   69.486   16.808 -23.94947 24.38924 
1 1 1    8   20   14 o   37.304   15.000   0.1121   0.1377   0.1668   0.1947   0.0574   0.1948   42.707   17.588   37.222   16.475 5.484669 24.09867 
1 1 1    8   20   15 o   54.397   16.163   0.3477   0.1516   0.7169   0.2305   0.0660   0.2013   74.990   19.080   35.670   16.188 39.31938 25.02150 
1 1 1    8   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   21    0 o  392.205   9.7641   12.399   0.6145   12.399   0.6145   12.399   0.6145  392.205   9.7641  392.205   9.7641 0.000000 0.000000 
1 1 1    8   21    1 o  396.602   5.1358   12.644   0.3273   12.989   0.4732   12.328   0.4533  401.880   7.3266  391.517   7.2046 10.36282 10.27549 
1 1 1    8   21    2 o  360.998   4.6703   10.475   0.2709   10.635   0.3584   10.263   0.4139  363.677   6.1320  357.219   7.2107 6.458069 9.465527 
1 1 1    8   21    3 o  453.706   4.6562   16.547   0.3395   16.096   0.4387   17.220   0.5360  447.410   6.1013  462.698   7.2090 -15.28745 9.444343 
1 1 1    8   21    4 o  267.339   5.2879   5.7464   0.2272   5.9469   0.3111   5.5175   0.3325  271.889   7.1213  261.853   7.9006 10.03638 10.63638 
1 1 1    8   21    5 o  234.036   5.3513   4.4046   0.2013   4.7982   0.3038   4.0968   0.2687  244.156   7.7429  225.624   7.4101 18.53214 10.71738 
1 1 1    8   21    6 o  401.402   4.6231   12.957   0.2982   13.180   0.4205   12.730   0.4230  404.696   6.4656  397.712   6.6184 6.983917 9.252397 
1 1 1    8   21    7 o  117.496   7.3106   1.1166   0.1374   0.9746   0.1930   1.2624   0.1955  109.219   11.153  124.647   9.8406 -15.42833 14.87347 
1 1 1    8   21    8 o  118.418   7.4135   1.1357   0.1404   1.3098   0.1983   0.9609   0.1987  126.851   9.8037  108.211   11.609 18.64017 15.19482 
1 1 1    8   21    9 o   49.339   14.417   0.2040   0.1215   0.2159   0.1718   0.1921   0.1718   52.226   17.440   50.306   17.428 1.920914 24.65544 
1 1 1    8   21   10 o  185.929   6.6175   2.7983   0.1977   3.1845   0.2870   2.4493   0.2728  197.713   9.0319  172.904   9.8595 24.80894 13.37105 
1 1 1    8   21   11 o  121.740   7.8459   1.2162   0.1527   1.3396   0.2228   1.1070   0.2096  126.523   11.072  114.741   11.523 11.78156 15.97984 
1 1 1    8   21   12 o   65.236   13.392   0.3818   0.1357   0.4364   0.1935   0.3291   0.1903   67.619   17.630   58.770   18.241 8.849751 25.36824 
1 1 1    8   21   13 o   27.254   12.443  -0.0475   0.1212   0.0758   0.1799  -0.1500   0.1641   38.820   16.504   27.948   13.304 10.87141 21.19797 
1 1 1    8   21   14 o   33.206   14.029   0.0621   0.1287   0.0799   0.1873   0.0463   0.1771   37.603   16.415   35.462   15.701 2.140232 22.71510 
1 1 1    8   21   15 o   52.868   15.484   0.3261   0.1400   0.2507   0.1953   0.4057   0.2008   43.851   17.782   53.783   18.828 -9.932056 25.89796 
1 1 1    8   22    0 o  106.692   16.130   0.9787   0.2578   0.9787   0.2578   0.9787   0.2578  106.692   16.130  106.692   16.130 0.000000 0.000000 
1 1 1    8   22    1 o  501.866   4.7184   20.247   0.3805   20.827   0.5513   19.719   0.5259  508.884   6.7413  495.173   6.6094 13.71097 9.440866 
1 1 1    8   22    2 o  410.167   4.2482   13.523   0.2800   13.361   0.3832   13.709   0.4101  407.625   5.8505  412.888   6.1812 -5.263214 8.510906 
1 1 1    8   22    3 f  404.414   4.3724   13.147   0.2842   12.522   0.4015   13.775   0.4022  394.573   6.3328  413.868   6.0469 -19.29559 8.756114 
1 1 1    8   22    4 o  508.766   4.8606   20.812   0.3974   20.286   0.5588   21.350   0.5653  502.125   6.9249  515.133   6.8285 -13.00793 9.725358 
1 1 1    8   22    5 o  342.431   4.8639   9.4296   0.2676   9.7458   0.3987   9.1701   0.3611  347.958   7.1298  337.562   6.6574 10.39536 9.754718 
1 1 1    8   22    6 o  197.321   5.3828   3.1327   0.1707   3.1553   0.2423   3.1104   0.2405  197.898   7.6189  196.485   7.6163 1.412567 10.77291 
1 1 1    8   22    7 o  339.978   5.4719   9.3049   0.2990   9.4685   0.4311   9.1534   0.4149  342.611   7.8300  336.890   7.6644 5.721283 10.95684 
1 1 1    8   22    8 o   90.072   9.3115   0.6638   0.1328   0.5683   0.1954   0.7458   0.1811   81.974   15.397   94.976   12.146 -13.00185 19.61146 
1 1 1    8   22    9 o  203.673   6.2727   3.3504   0.2053   3.7069   0.3100   3.0719   0.2740  213.646   9.0296  194.547   8.7643 19.09914 12.58356 
1 1 1    8   22   10 o  293.386   6.2336   6.9716   0.2939   7.7746   0.4440   6.3452   0.3921  308.517   8.9547  278.820   8.7513 29.69730 12.52082 
1 1 1    8   22   11 o  110.462   8.8106   1.0121   0.1551   1.2881   0.2408   0.8164   0.2028  122.941   12.354   97.169   13.337 25.77195 18.18006 
1 1 1    8   22   12 o   44.639   15.414   0.1750   0.1344   0.0373   0.2065   0.2760   0.1769   39.955   17.342   53.848   17.684 -13.89283 24.76837 
1 1 1    8   22   13 o   40.158   15.027   0.1401   0.1307   0.2491   0.1969   0.0542   0.1748   49.574   18.462   37.028   16.013 12.54649 24.43923 
1 1 1    8   22   14 o   61.632   15.542   0.4016   0.1539   0.4765   0.2319   0.3426   0.2057   61.174   20.257   53.174   19.015 7.999573 27.78284 
1 1 1    8   22   15 o   39.184   16.019   0.1820   0.1601   0.5064   0.2357  -0.0956   0.2180   55.736   20.297   30.367   14.681 25.36889 25.05036 
1 1 1    8   23    0 o  294.419   7.8012   6.9883   0.3685   6.9883   0.3685   6.9883   0.3685  294.419   7.8012  294.419   7.8012 0.000000 0.000000 
1 1 1    8   23    1 o   80.247   8.5388   0.5242   0.1084   0.5229   0.1777   0.5249   0.1368   79.246   14.491   79.976   10.933 -0.7298737 18.15236 
1 1 1    8   23    2 o  540.288   4.2923   23.466   0.3727   23.546   0.5289   23.387   0.5252  541.077   6.0824  539.250   6.0609 1.827087 8.586634 
1 1 1    8   23    3 o  549.396   4.5109   24.267   0.3983   24.131   0.5522   24.414   0.5749  547.704   6.2743  550.882   6.4940 -3.178894 9.029880 
1 1 1    8   23    4 o  234.239   5.3198   4.4130   0.2002   4.8052   0.2845   4.0278   0.2819  244.322   7.2456  223.652   7.8442 20.66988 10.67844 
1 1 1    8   23    5 o  311.411   4.9385   7.8003   0.2471   7.7475   0.3640   7.8456   0.3366  310.156   7.3025  312.171   6.7105 -2.014679 9.917545 
1 1 1    8   23    6 o  134.138   6.6492   1.4494   0.1433   1.4449   0.1982   1.4543   0.2075  133.453   9.2994  133.826   9.7163 -0.3728027 13.44939 
1 1 1    8   23    7 o  209.246   5.8605   3.5273   0.1971   3.4592   0.2749   3.5992   0.2827  206.948   8.2657  211.086   8.3326 -4.138062 11.73684 
1 1 1    8   23    8 o  258.028   5.8312   5.3691   0.2418   5.6713   0.3548   5.1072   0.3303  264.685   8.3425  251.213   8.1831 13.47227 11.68595 
1 1 1    8   23    9 o   88.419   9.1762   0.6432   0.1285   0.6939   0.1816   0.5924   0.1818   90.933   12.784   83.520   14.041 7.412636 18.98854 
1 1 1    8   23   10 o   59.372   12.609   0.3048   0.1166   0.2349   0.1619   0.3800   0.1680   52.440   16.900   65.434   16.088 -12.99409 23.33295 
1 1 1    8   23   11 o  165.619   6.8372   2.2456   0.1820   2.5677   0.2650   1.9584   0.2503  175.409   9.4373  152.603   10.266 22.80550 13.94449 
1 1 1    8   23   12 o   44.428   15.140   0.1779   0.1295   0.2238   0.1922   0.1397   0.1752   49.477   18.280   43.187   17.067 6.290619 25.00916 
1 1 1    8   23   13 o   54.121   14.982   0.2920   0.1347   0.4035   0.1905   0.1803   0.1906   61.146   18.107   44.657   17.751 16.48914 25.35730 
1 1 1    8   23   14 o   33.880   14.784   0.0543   0.1518   0.0863   0.2256   0.0278   0.2052   38.916   17.444   35.747   16.270 3.168583 23.85423 
1 1 1    8   24    0 o  571.746   6.6278   26.307   0.6088   26.307   0.6088   26.307   0.6088  571.746   6.6278  571.746   6.6278 0.000000 0.000000 
1 1 1    8   24    1 o  560.512   5.3766   25.266   0.4843   26.410   0.7128   24.284   0.6600  572.798   7.7434  549.291   7.4774 23.50696 10.76441 
1 1 1    8   24    2 o  698.098   4.3771   39.182   0.4910   38.996   0.6960   39.366   0.6929  696.221   6.2207  699.519   6.1638 -3.298096 8.757283 
1 1 1    8   24    3 o   57.875   9.5448   0.2771   0.0857   0.2183   0.1169   0.3454   0.1259   51.106   13.876   64.279   12.643 -13.17224 18.77186 
1 1 1    8   24    4 o  278.055   5.2835   6.2198   0.2361   6.3264   0.3329   6.1119   0.3349  280.265   7.3913  275.457   7.5647 4.807617 10.57624 
1 1 1    8   24    5 o  178.857   5.9022   2.5752   0.1696   2.4992   0.2510   2.6391   0.2302  175.764   8.9150  180.928   7.9170 -5.163452 11.92286 
1 1 1    8   24    6 o  229.451   5.4614   4.2389   0.2014   4.5221   0.2744   3.9083   0.2965  236.809   7.2101  220.014   8.3855 16.79564 11.05902 
1 1 1    8   24    7 o  169.906   6.2961   2.3281   0.1719   2.3351   0.2430   2.3210   0.2432  169.616   8.9464  169.095   8.9834 0.5204315 12.67831 
1 1 1    8   24    8 o  189.697   6.4355   2.9071   0.1962   3.4540   0.2781   2.3652   0.2768  206.380   8.3843  170.122   10.172 36.25720 13.18228 
1 1 1    8   24    9 o  140.651   7.0988   1.6094   0.1599   1.6621   0.2190   1.5492   0.2341  142.212   9.6412  136.911   10.725 5.301514 14.42129 
1 1 1    8   24   10 o   92.561   9.0265   0.7118   0.1326   0.7842   0.1854   0.6360   0.1896   95.909   12.311   85.366   14.332 10.54303 18.89322 
1 1 1    8   24   11 o   24.856   11.629  -0.0978   0.1158   0.1308   0.1674  -0.3080   0.1605   43.100   16.785   23.932   11.786 19.16826 20.50944 
1 1 1    8   24   12 o   33.225   13.874   0.0470   0.1235  -0.0157   0.1744   0.1101   0.1750   34.360   15.375   40.987   16.752 -6.627468 22.73770 
1 1 1    8   24   13 o   46.418   15.964   0.2152   0.1440   0.2708   0.2003   0.1557   0.2073   50.436   18.654   43.549   18.060 6.887482 25.96390 
1 1 1    8   24   14 o   31.277   14.002   0.0210   0.1449   0.1494   0.2071  -0.1019   0.2027   40.264   17.421   30.798   14.695 9.465742 22.79124 
1 1 1    8   25    0 o  227.287   6.0582   4.1650   0.2209   4.1650   0.2209   4.1650   0.2209  227.287   6.0582  227.287   6.0582 0.000000 0.000000 
1 1 1    8   25    1 o  319.307   5.1260   8.2003   0.2630   8.1683   0.3817   8.2293   0.3630  318.506   7.4573  319.728   7.0644 -1.221283 10.27213 
1 1 1    8   25    2 o  104.738   6.1157   0.8858   0.1025   0.8215   0.1412   0.9573   0.1490  100.571   8.8276  108.652   8.6018 -8.081589 12.32544 
1 1 1    8   25    3 o  173.612   5.3694   2.4250   0.1498   2.3995   0.2088   2.4521   0.2151  172.586   7.5280  174.459   7.6711 -1.873001 10.74788 
1 1 1    8   25    4 o  158.678   6.1032   2.0271   0.1556   1.8183   0.2155   2.2547   0.2250  149.841   8.9923  166.986   8.4102 -17.14441 12.31229 
1 1 1    8   25    5 o  298.835   5.1500   7.1879   0.2473   7.1527   0.3616   7.2188   0.3390  297.804   7.5566  299.249   7.0489 -1.445679 10.33386 
1 1 1    8   25    6 o   64.344   11.664   0.3466   0.1162   0.2187   0.1502   0.5372   0.1833   51.780   16.225   79.808   14.840 -28.02827 21.98823 
1 1 1    8   25    7 f   70.295   10.652   0.4109   0.1166   0.4400   0.1632   0.3806   0.1665   71.899   14.625   66.591   15.798 5.307297 21.52819 
1 1 1    8   25    8 o   29.749   12.537   0.0110   0.1023   0.0722   0.1448  -0.0502   0.1446   38.924   15.473   31.551   14.067 7.373028 20.91151 
1 1 1    8   25    9 o  139.214   7.1296   1.5805   0.1590   1.4507   0.2217   1.7179   0.2280  132.207   10.523  144.186   9.9021 -11.97961 14.44911 
1 1 1    8   25   10 o   77.198   10.183   0.5044   0.1232   0.6023   0.1742   0.4063   0.1744   82.991   13.526   66.698   16.391 16.29236 21.25086 
1 1 1    8   25   11 o   38.655   14.645   0.1100   0.1250   0.2553   0.1818  -0.0203   0.1722   52.391   17.937   34.577   15.388 17.81363 23.63291 
1 1 1    8   25   12 o   40.465   14.961   0.1383   0.1288   0.2328   0.1805   0.0401   0.1839   49.244   17.787   37.564   16.334 11.68039 24.14914 
1 1 1    8   25   13 o   43.672   15.274   0.1880   0.1321   0.3030   0.1815   0.0584   0.1927   52.551   17.925   37.618   16.529 14.93339 24.38243 
1 1 1    8   26    0 o   26.939   13.824   0.0860   0.0761   0.0860   0.0761   0.0860   0.0761   26.939   13.824   26.939   13.824 0.000000 0.000000 
1 1 1    8   26    1 f  461.245   4.3098   17.109   0.3194   16.844   0.4348   17.419   0.4709  457.485   5.9144  465.181   6.2989 -7.695587 8.640402 
1 1 1    8   26    2 o  516.291   4.4515   21.439   0.3693   22.560   0.5212   20.308   0.5234  529.385   6.1265  502.206   6.4860 27.17828 8.922027 
1 1 1    8   26    3 o  493.917   4.5821   19.625   0.3637   19.003   0.4900   20.387   0.5427  485.782   6.2768  503.079   6.7131 -17.29718 9.190404 
1 1 1    8   26    4 o   82.036   8.7967   0.5496   0.1142   0.5606   0.1559   0.5369   0.1677   82.273   12.155   80.211   13.487 2.062286 18.15580 
1 1 1    8   26    5 o  122.304   6.4873   1.2093   0.1270   1.4189   0.1798   1.0003   0.1795  132.233   8.5060  110.653   10.213 21.57993 13.29093 
1 1 1    8   26    6 o  148.616   6.3659   1.7822   0.1520   1.9402   0.2124   1.6163   0.2177  154.563   8.5860  140.816   9.6788 13.74721 12.93829 
1 1 1    8   26    7 o  116.024   7.5834   1.0951   0.1406   1.0033   0.1948   1.1951   0.2032  110.232   11.148  120.548   10.599 -10.31567 15.38195 
1 1 1    8   26    8 o   96.143   8.5905   0.7596   0.1313   0.6484   0.1781   0.8920   0.1944   87.461   13.074  103.248   11.936 -15.78670 17.70348 
1 1 1    8   26    9 o   40.906   13.886   0.1347   0.1089   0.0311   0.1465   0.2626   0.1628   35.804   15.041   54.586   16.863 -18.78218 22.59616 
1 1 1    8   26   10 o   55.904   13.646   0.2806   0.1215   0.4105   0.1740   0.1569   0.1697   66.614   16.373   45.374   17.095 21.24079 23.67125 
1 1 1    8   26   11 o   60.894   13.924   0.3414   0.1333   0.2032   0.1848   0.4913   0.1924   48.251   17.904   71.355   17.018 -23.10494 24.70199 
1 1 1    8   26   12 o   87.645   11.349   0.6839   0.1561   0.4479   0.2079   0.9891   0.2364   65.150   18.807  102.393   14.795 -37.24322 23.92876 
1 1 1    8   26   13 o   46.247   16.413   0.2264   0.1530   0.3702   0.1970   0.0080   0.2429   56.163   18.673   37.712   17.364 18.45036 25.49856 
1 1 1    8   27    0 o  456.912   6.1386   16.821   0.4505   16.821   0.4505   16.821   0.4505  456.912   6.1386  456.912   6.1386 0.000000 0.000000 
1 1 1    8   27    1 o  513.156   4.3852   21.182   0.3616   21.259   0.5124   21.106   0.5104  513.797   6.2058  511.947   6.2043 1.850128 8.775270 
1 1 1    8   27    2 o  244.021   4.7953   4.7913   0.1880   4.7019   0.2638   4.8838   0.2682  241.559   6.7947  246.189   6.7781 -4.630661 9.597389 
1 1 1    8   27    3 o  214.388   5.2980   3.7003   0.1825   3.6881   0.2570   3.7127   0.2593  213.828   7.4781  214.534   7.5218 -0.7064056 10.60654 
1 1 1    8   27    4 o  345.178   5.3212   9.5957   0.2952   9.5446   0.4112   9.6500   0.4240  343.878   7.4402  345.731   7.6316 -1.853638 10.65825 
1 1 1    8   27    5 o  266.549   5.2528   5.7247   0.2250   5.6821   0.3431   5.7569   0.2980  265.054   8.0546  267.018   6.9458 -1.964081 10.63587 
1 1 1    8   27    6 o  162.842   6.4378   2.1424   0.1685   2.3662   0.2265   1.8655   0.2520  170.837   8.2520  150.936   10.453 19.90187 13.31765 
1 1 1    8   27    7 o  101.135   8.2315   0.8372   0.1326   0.9287   0.1943   0.7573   0.1815  105.638   11.638   95.118   12.150 10.52062 16.82458 
1 1 1    8   27    8 f   74.124   10.674   0.4624   0.1235   0.5608   0.1742   0.3630   0.1751   80.615   13.949   63.838   16.828 16.77666 21.85786 
1 1 1    8   27    9 f   78.199   10.663   0.5188   0.1305   0.5527   0.1818   0.4828   0.1875   78.927   14.878   72.969   16.389 5.957848 22.13430 
1 1 1    8   27   10 o   46.233   14.325   0.1905   0.1174   0.2191   0.1657   0.1617   0.1664   49.729   17.121   45.295   16.952 4.434078 24.09400 
1 1 1    8   27   11 o   60.792   13.774   0.3406   0.1314   0.2128   0.1888   0.4609   0.1831   48.876   18.104   69.109   16.680 -20.23311 24.61607 
1 1 1    8   27   12 o   31.937   14.011   0.0111   0.1380   0.1188   0.1934  -0.1006   0.1969   41.641   17.371   32.453   15.177 9.187428 23.06728 
1 1 1    8   28    0 o  254.945   6.2099   5.2472   0.2541   5.2472   0.2541   5.2472   0.2541  254.945   6.2099  254.945   6.2099 0.000000 0.000000 
1 1 1    8   28    1 o  131.049   5.1882   1.3826   0.1093   1.5296   0.1546   1.2358   0.1545  137.551   7.0165  123.500   7.8230 14.05093 10.50855 
1 1 1    8   28    2 o  181.596   5.1879   2.6553   0.1514   2.7460   0.2044   2.5451   0.2253  184.524   6.8946  177.543   7.8959 6.980942 10.48240 
1 1 1    8   28    3 o  163.147   5.5672   2.1445   0.1460   2.0406   0.2039   2.2536   0.2090  158.716   8.0207  167.029   7.7872 -8.312927 11.17903 
1 1 1    8   28    4 o  137.670   6.0842   1.5288   0.1346   1.5287   0.1801   1.5289   0.2026  137.211   8.2070  137.024   9.2531 0.1864471 12.36830 
1 1 1    8   28    5 o  150.733   5.7108   1.8333   0.1383   1.7111   0.1921   1.9649   0.1994  145.060   8.2746  155.533   8.0037 -10.47292 11.51215 
1 1 1    8   28    6 o  133.915   6.8747   1.4560   0.1474   1.2502   0.2046   1.6785   0.2127  123.205   10.431  143.219   9.2918 -20.01365 13.96923 
1 1 1    8   28    7 o   68.246   10.819   0.3925   0.1147   0.4692   0.1596   0.3105   0.1650   73.762   13.972   59.444   16.623 14.31763 21.71508 
1 1 1    8   28    8 o   42.344   13.799   0.1491   0.1078   0.0527   0.1501   0.2517   0.1549   37.504   15.445   53.507   16.430 -16.00284 22.54967 
1 1 1    8   28    9 o   99.533   8.6101   0.8244   0.1364   0.6996   0.1880   0.9629   0.1981   89.422   13.505  106.089   11.818 -16.66618 17.94584 
1 1 1    8   28   10 o   35.945   14.026   0.0823   0.1170   0.4010   0.1704  -0.2022   0.1610   65.373   16.283   26.726   12.844 38.64760 20.73939 
1 1 1    8   28   11 o   36.994   14.430   0.0956   0.1239  -0.0167   0.1761   0.2056   0.1742   34.645   15.479   47.685   17.438 -13.03963 23.31666 
1 1 1    8   28   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   29    0 o  329.928   6.3038   8.7918   0.3339   8.7918   0.3339   8.7918   0.3339  329.928   6.3038  329.928   6.3038 0.000000 0.000000 
1 1 1    8   29    1 o  129.154   5.2475   1.3437   0.1089   1.3689   0.1533   1.3180   0.1548  129.992   7.3667  127.511   7.5890 2.480232 10.57651 
1 1 1    8   29    2 o  362.454   5.4420   10.587   0.3170   10.393   0.5375   10.691   0.3925  358.074   9.3416  363.944   6.7105 -5.869659 11.50202 
1 1 1    8   29    3 f  112.110   6.4396   1.0179   0.1155   0.9001   0.1571   1.1566   0.1705  104.904   9.4205  119.109   8.9715 -14.20451 13.00901 
1 1 1    8   29    4 o  256.892   6.0003   5.3280   0.2477   5.5283   0.3341   5.0837   0.3691  261.201   7.9605  250.131   9.1819 11.06984 12.15222 
1 1 1    8   29    5 o   76.698   8.6399   0.4842   0.1046   0.6302   0.1502   0.3465   0.1459   87.065   10.977   63.370   14.623 23.69495 18.28417 
1 1 1    8   29    6 o  126.814   6.9840   1.3089   0.1418   1.3724   0.2023   1.2476   0.1987  129.069   9.8293  122.926   10.150 6.143143 14.12953 
1 1 1    8   29    7 o   35.225   13.277   0.0802   0.1024   0.1791   0.1492  -0.0078   0.1408   47.123   16.245   33.018   14.325 14.10416 21.65913 
1 1 1    8   29    8 o  118.573   7.7925   1.1571   0.1477   1.0407   0.2074   1.2769   0.2103  110.716   11.839  123.313   10.719 -12.59718 15.97033 
1 1 1    8   29    9 o   32.876   13.456   0.0448   0.1131   0.0901   0.1563  -0.0051   0.1639   39.923   16.005   35.029   15.322 4.893845 22.15712 
1 1 1    8   29   10 o  102.802   8.7468   0.8881   0.1431   0.9098   0.1986   0.8647   0.2065  101.899   12.380   98.656   13.369 3.242538 18.22082 
1 1 1    8   29   11 o   83.138   12.383   0.6246   0.1604   0.6628   0.2239   0.5842   0.2299   81.300   17.642   74.826   19.065 6.474693 25.97518 
1 1 1    8   30    0 o  173.874   6.7639   2.4556   0.1883   2.4556   0.1883   2.4556   0.1883  173.874   6.7639  173.874   6.7639 0.000000 0.000000 
1 1 1    8   30    1 o  215.240   4.8142   3.7328   0.1665   4.0591   0.2511   3.4767   0.2225  224.108   6.9721  207.459   6.6733 16.64905 9.651137 
1 1 1    8   30    2 o  153.553   5.5792   1.9021   0.1377   1.9492   0.1904   1.8505   0.1992  155.175   7.6374  150.882   8.2485 4.292984 11.24133 
1 1 1    8   30    3 o  121.281   6.3413   1.1919   0.1232   1.2292   0.1712   1.1518   0.1773  122.716   8.7393  118.630   9.3767 4.086014 12.81781 
1 1 1    8   30    4 f   88.902   7.9800   0.6467   0.1128   0.5713   0.1484   0.7499   0.1735   82.683   11.482   94.889   11.621 -12.20660 16.33637 
1 1 1    8   30    5 o   66.267   10.020   0.3674   0.1034   0.2758   0.1448   0.4628   0.1477   56.344   15.501   73.694   12.943 -17.35003 20.19397 
1 1 1    8   30    6 o   65.168   10.847   0.3595   0.1096   0.4580   0.1532   0.2563   0.1568   72.851   13.589   54.318   16.507 18.53326 21.38086 
1 1 1    8   30    7 o   57.809   12.047   0.2894   0.1083   0.2625   0.1461   0.3220   0.1613   54.460   15.783   59.958   16.305 -5.498070 22.69268 
1 1 1    8   30    8 o   48.045   13.982   0.2033   0.1145   0.2448   0.1585   0.1582   0.1655   52.533   16.699   45.674   16.942 6.859333 23.78890 
1 1 1    8   30    9 o   79.465   10.868   0.5414   0.1351   0.8691   0.1926   0.2239   0.1896  100.226   12.214   50.966   18.253 49.25951 21.96276 
1 1 1    8   30   10 o   72.051   11.892   0.4597   0.1329   0.5058   0.1853   0.4109   0.1906   72.950   16.230   64.650   17.789 8.300270 24.08031 
1 1 1    8   31    0 o   71.666   10.116   0.4436   0.1098   0.4436   0.1098   0.4436   0.1098   71.666   10.116   71.666   10.116 0.000000 0.000000 
1 1 1    8   31    1 o   53.404   8.7202   0.2376   0.0723   0.2562   0.1008   0.2179   0.1036   54.892   11.783   50.501   12.760 4.391388 17.36785 
1 1 1    8   31    2 o  116.310   6.2858   1.0969   0.1171   1.1515   0.1628   1.0384   0.1685  118.722   8.5888  112.519   9.4029 6.203079 12.73507 
1 1 1    8   31    3 o   36.883   12.383   0.1061   0.0866   0.1051   0.1189   0.1072   0.1264   39.210   14.397   39.982   14.811 -0.7724457 20.65546 
1 1 1    8   31    4 o  106.403   7.1402   0.9229   0.1214   0.9517   0.1625   0.8866   0.1826  107.471   9.5053  103.207   11.190 4.263718 14.68183 
1 1 1    8   31    5 f   51.869   12.365   0.2323   0.1016   0.0946   0.1425   0.3746   0.1449   40.048   15.519   65.632   14.154 -25.58443 21.00442 
1 1 1    8   31    6 o   88.188   8.1849   0.6413   0.1147   0.6858   0.1601   0.5943   0.1644   90.227   11.287   83.412   12.659 6.814674 16.96012 
1 1 1    8   31    7 o   78.694   9.6355   0.5189   0.1193   0.4486   0.1716   0.5847   0.1659   70.911   15.495   82.318   12.974 -11.40701 20.20990 
1 1 1    8   31    8 o   89.832   9.3975   0.6763   0.1337   0.8301   0.1966   0.5442   0.1822   98.021   12.788   78.001   15.083 20.01961 19.77408 
1 1 1    8   31    9 o   55.244   13.966   0.2778   0.1241   0.2609   0.1713   0.2964   0.1799   53.135   17.399   56.105   17.783 -2.969540 24.87910 
1 1 1    8   32    0 o   24.898   14.447   0.0666   0.0946   0.0666   0.0946   0.0666   0.0946   24.898   14.447   24.898   14.447 0.000000 0.000000 
1 1 1    8   32    1 o  108.270   6.1177   0.9511   0.1060   1.0521   0.1534   0.8588   0.1467  113.397   8.4769  102.264   9.0189 11.13288 12.37737 
1 1 1    8   32    2 o   79.055   8.8260   0.5155   0.1102   0.5572   0.1512   0.4683   0.1610   81.410   11.909   73.871   14.076 7.539566 18.43814 
1 1 1    8   32    3 o   50.821   12.024   0.2218   0.0967   0.3305   0.1335   0.1021   0.1401   61.814   13.790   40.554   15.473 21.26025 20.72588 
1 1 1    8   32    4 o  156.900   6.0046   1.9940   0.1514   2.1037   0.2035   1.8580   0.2266  160.695   7.8801  150.299   9.4290 10.39584 12.28828 
1 1 1    8   32    5 f   78.127   8.9951   0.5066   0.1109   0.4598   0.1571   0.5529   0.1564   72.826   13.935   80.554   12.490 -7.728302 18.71346 
1 1 1    8   32    6 o   58.808   12.438   0.2999   0.1139   0.2363   0.1620   0.3620   0.1601   52.357   16.905   63.737   15.728 -11.37955 23.09000 
1 1 1    8   32    7 o   36.939   13.414   0.1001   0.1029   0.1031   0.1444   0.0970   0.1465   40.339   15.624   40.053   15.676 0.2854538 22.13234 
1 1 1    8   32    8 o  113.528   7.8830   1.0671   0.1429   1.0055   0.2004   1.1309   0.2039  108.301   11.699  115.233   11.152 -6.931450 16.16273 
1 1 1    8   33    0 o  195.162   7.7946   3.1253   0.2436   3.1253   0.2436   3.1253   0.2436  195.162   7.7946  195.162   7.7946 0.000000 0.000000 
1 1 1    8   33    1 o  157.881   5.3623   2.0143   0.1360   2.0877   0.1836   1.9250   0.2026  160.381   7.1231  153.533   8.2430 6.848221 10.89426 
1 1 1    8   33    2 f  126.837   6.0768   1.3025   0.1239   1.1184   0.1824   1.4600   0.1687  116.430   9.8418  133.716   7.8867 -17.28594 12.61193 
1 1 1    8   33    3 o   95.042   7.0799   0.7377   0.1074   0.8575   0.1505   0.6137   0.1532  101.947   9.2903   85.482   11.436 16.46508 14.73376 
1 1 1    8   33    4 o   50.571   12.928   0.2216   0.1055   0.2488   0.1381   0.1834   0.1633   53.449   15.301   48.298   16.978 5.150772 22.85562 
1 1 1    8   33    5 o  103.912   8.0695   0.8875   0.1337   1.0358   0.1875   0.7341   0.1907  111.447   10.597   92.696   13.170 18.75143 16.90424 
1 1 1    8   33    6 o   85.382   9.1143   0.6069   0.1231   0.5638   0.1642   0.6621   0.1861   80.806   13.095   87.444   13.690 -6.638039 18.94433 
1 1 1    8   33    7 o   51.428   13.686   0.2354   0.1151   0.2816   0.1566   0.1812   0.1698   55.697   16.394   47.485   17.235 8.212116 23.78687 
1 1 1    8   34    0 o  109.149   8.6747   0.9966   0.1499   0.9966   0.1499   0.9966   0.1499  109.149   8.6747  109.149   8.6747 0.000000 0.000000 
1 1 1    8   34    1 o  177.553   6.2213   2.5535   0.1775   2.7003   0.2449   2.3911   0.2577  181.992   8.3739  170.679   9.4306 11.31340 12.61179 
1 1 1    8   34    2 o  210.615   6.8357   3.6004   0.2314   3.6508   0.3394   3.5567   0.3162  210.871   10.017  208.383   9.4419 2.487732 13.76526 
1 1 1    8   34    3 o   78.272   8.7367   0.5068   0.1080   0.6181   0.1525   0.3948   0.1530   85.764   11.345   67.284   14.572 18.47990 18.46765 
1 1 1    8   34    4 o   65.747   10.933   0.3665   0.1115   0.3177   0.1488   0.4289   0.1682   59.980   15.372   69.754   15.413 -9.774231 21.76779 
1 1 1    8   34    5 o  107.506   7.4510   0.9480   0.1279   1.0012   0.1832   0.8974   0.1787  109.402   10.554  103.379   10.921 6.022636 15.18730 
1 1 1    8   34    6 o  113.136   10.994   1.0808   0.1973   0.9309   0.2401   1.3931   0.3466  102.851   14.964  124.031   17.906 -21.17979 23.33532 
1 1 1    8   35    0 o   44.360   16.314   0.2239   0.1076   0.2239   0.1076   0.2239   0.1076   44.360   16.314   44.360   16.314 0.000000 0.000000 
1 1 1    8   35    1 o   70.513   8.1444   0.4107   0.0906   0.3824   0.1274   0.4397   0.1288   66.874   12.309   72.070   11.511 -5.196655 16.85310 
1 1 1    8   35    2 o   72.124   8.4124   0.4305   0.0957   0.5379   0.1337   0.3178   0.1370   80.087   10.649   60.271   14.350 19.81522 17.87030 
1 1 1    8   35    3 o  164.476   6.4294   2.1971   0.1699   2.5583   0.2515   1.8938   0.2305  176.412   8.9016  151.465   9.5179 24.94730 13.03179 
1 1 1    8   35    4 o  129.940   7.0352   1.3802   0.1464   1.2046   0.1994   1.5851   0.2154  120.125   10.436  138.219   9.7620 -18.09448 14.28979 
1 1 1    8   35    5 o   85.150   36.777   0.7865   0.9199   0.7865   0.9199   0.0000   0.0000   85.150   36.777  ?   ?  0.000000 36.77735 
1 1 1    8   36    0 o   46.340   30.512   0.3349   0.5792   0.3349   0.5792   0.3349   0.5792   46.340   30.512   46.340   30.512 0.000000 0.000000 
1 1 1    8   36    1 o  122.348   23.828   1.4153   0.4516   0.7604   0.6140   2.1877   0.6667   86.822   32.551  147.726   29.121 -60.90447 43.67608 
1 1 1    8   36    2 o   84.926   30.600   0.7330   0.5337   0.7330   0.5337   0.0000   0.0000   84.926   30.600  ?   ?  0.000000 30.60012 
1 1 1    9    1    0 o  1084.85   5.7946   94.579   1.0101   94.579   1.0101   94.579   1.0101  1084.85   5.7946  1084.85   5.7946 0.000000 0.000000 
1 1 1    9    1    1 o  428.687   3.5220   14.767   0.2426   14.875   0.3523   14.669   0.3347  430.240   5.0949  427.254   4.8744 2.985687 7.051037 
1 1 1    9    1    2 o  2128.01   5.5608  363.914   1.9016  363.538   2.6839  364.293   2.6948  2126.74   7.8530  2128.94   7.8767 -2.204102 11.12259 
1 1 1    9    1    3 o  410.881   3.5245   13.566   0.2327   13.218   0.3268   13.924   0.3314  405.561   5.0147  416.250   4.9549 -10.68860 7.049704 
1 1 1    9    1    4 o  433.059   3.7028   15.070   0.2577   15.265   0.3568   14.858   0.3726  435.829   5.0944  429.965   5.3919 5.863831 7.417967 
1 1 1    9    1    5 o  850.928   4.3180   58.195   0.5905   57.839   0.7867   58.655   0.8935  848.226   5.7715  854.131   6.5100 -5.904175 8.699956 
1 1 1    9    1    6 o  443.673   3.8368   15.822   0.2736   15.891   0.3703   15.740   0.4059  444.568   5.1833  442.413   5.7088 2.154877 7.710822 
1 1 1    9    1    7 f  378.238   4.1087   11.500   0.2497   11.810   0.3456   11.162   0.3613  383.222   5.6114  372.523   6.0356 10.69849 8.241197 
1 1 1    9    1    8 o  413.856   4.1639   13.768   0.2769   14.166   0.3817   13.326   0.4024  419.710   5.6586  407.044   6.1524 12.66611 8.358896 
1 1 1    9    1    9 o  748.198   4.2895   45.001   0.5157   45.208   0.7238   44.789   0.7350  749.735   6.0078  746.238   6.1294 3.496399 8.582718 
1 1 1    9    1   10 o  548.715   4.7948   24.209   0.4228   23.386   0.5877   25.092   0.6087  539.115   6.7835  558.439   6.7829 -19.32477 9.592927 
1 1 1    9    1   11 o  269.385   5.5050   5.8379   0.2383   5.9830   0.3439   5.7038   0.3305  272.542   7.8525  266.116   7.7290 6.425140 11.01812 
1 1 1    9    1   12 o  191.355   5.9830   2.9484   0.1840   2.7252   0.2459   3.2323   0.2773  183.789   8.3252  200.128   8.6231 -16.33940 11.98612 
1 1 1    9    1   13 o  157.076   6.9249   1.9919   0.1748   2.0932   0.2464   1.8892   0.2480  160.393   9.6038  152.222   10.198 8.170334 14.00810 
1 1 1    9    1   14 o   98.916   9.9138   0.8085   0.1555   0.9444   0.2147   0.6588   0.2254  106.044   12.865   86.976   16.731 19.06855 21.10557 
1 1 1    9    1   15 o  141.859   8.3830   1.6649   0.1903   1.7991   0.2965   1.5710   0.2481  144.723   12.883  136.107   11.448 8.615829 17.23426 
1 1 1    9    1   16 o   62.260   13.709   0.3664   0.1335   0.3397   0.1938   0.3905   0.1840   56.839   18.503   61.405   17.686 -4.565620 25.59629 
1 1 1    9    1   17 o   38.024   15.396   0.1569   0.1461  -0.0996   0.1990   0.4574   0.2154   29.554   14.222   55.577   19.497 -26.02311 24.13268 
1 1 1    9    1   18 o   38.718   15.626   0.2703   0.1500   0.4545   0.2250   0.1228   0.2013   41.678   18.093   30.680   14.641 10.99725 23.27508 
1 1 1    9    1   19 o   24.936   12.023   0.0913   0.1438  -0.0636   0.2108   0.2260   0.1966   22.819   11.553   27.724   13.526 -4.905804 17.78798 
1 1 1    9    2    0 o  511.919   4.7062   21.063   0.3871   21.063   0.3871   21.063   0.3871  511.919   4.7062  511.919   4.7062 0.000000 0.000000 
1 1 1    9    2    1 o  1178.53   3.8631  111.608   0.7316  111.231   1.0317  111.989   1.0376  1176.49   5.4570  1180.49   5.4698 -4.002075 7.726473 
1 1 1    9    2    2 o  1793.90   5.2178  258.609   1.5042  254.902   2.1425  262.213   2.1123  1780.85   7.4866  1806.22   7.2772 -25.37219 10.44064 
1 1 1    9    2    3 o  1009.65   4.1499   81.918   0.6733   81.742   0.9498   82.095   0.9547  1008.51   5.8604  1010.69   5.8780 -2.174622 8.300328 
1 1 1    9    2    4 o  347.918   3.6076   9.7273   0.2017   9.7159   0.2718   9.7414   0.3010  347.694   4.8639  348.141   5.3794 -0.4467773 7.252233 
1 1 1    9    2    5 o  338.859   4.1035   9.2288   0.2235   9.3164   0.2966   9.1140   0.3397  340.426   5.4224  336.677   6.2796 3.748566 8.296749 
1 1 1    9    2    6 o  280.337   4.5438   6.3180   0.2047   6.4658   0.2609   6.0813   0.3301  283.552   5.7260  274.908   7.4727 8.643799 9.414267 
1 1 1    9    2    7 o   53.059   7.7102   0.2313   0.0638   0.1768   0.0792   0.3322   0.1078   45.922   10.895   63.291   10.996 -17.36901 15.47960 
1 1 1    9    2    8 o  156.702   4.9841   1.9743   0.1255   2.0624   0.1640   1.8499   0.1949  160.129   6.3749  151.394   8.0408 8.734589 10.26126 
1 1 1    9    2    9 o  259.229   4.6031   5.4024   0.1918   5.3768   0.2589   5.4336   0.2853  258.554   6.2319  259.888   6.8325 -1.334412 9.247694 
1 1 1    9    2   10 o  326.827   4.9606   8.5890   0.2605   8.5741   0.3529   8.6069   0.3862  326.439   6.7282  327.019   7.3488 -0.5791626 9.963584 
1 1 1    9    2   11 o  354.207   5.4439   10.093   0.3099   9.6528   0.4287   10.575   0.4484  346.184   7.7063  362.340   7.7006 -16.15594 10.89435 
1 1 1    9    2   12 o  256.948   5.3435   5.3141   0.2206   5.2802   0.3106   5.3486   0.3135  255.906   7.5530  257.555   7.5740 -1.648773 10.69642 
1 1 1    9    2   13 o   92.174   9.6578   0.6966   0.1409   0.7761   0.1982   0.6152   0.2005   96.591   13.105   85.295   15.181 11.29568 20.05545 
1 1 1    9    2   14 o  246.873   7.1127   4.9470   0.2822   5.1997   0.4172   4.7340   0.3831  251.699   10.316  240.355   9.9174 11.34499 14.30970 
1 1 1    9    2   15 o   61.810   15.481   0.3478   0.1534   0.4691   0.2468   0.2713   0.1959   69.641   20.606   55.000   18.621 14.64107 27.77324 
1 1 1    9    2   16 o   62.461   13.462   0.3690   0.1311   0.4632   0.1917   0.2862   0.1798   66.725   17.621   52.581   17.838 14.14325 25.07343 
1 1 1    9    2   17 o   30.452   13.654   0.0364   0.1383  -0.0105   0.1933   0.0855   0.1981   31.626   14.868   35.231   16.015 -3.605270 21.85314 
1 1 1    9    2   18 o   38.574   15.683   0.2751   0.1523   0.1862   0.2191   0.3584   0.2120   32.187   15.336   38.259   17.046 -6.072601 22.92942 
1 1 1    9    2   19 o   28.715   13.267   0.2015   0.1436   0.2436   0.2103   0.1649   0.1964   27.542   13.550   26.202   12.929 1.339340 18.72873 
1 1 1    9    3    0 o  131.698   5.4519   1.4009   0.1149   1.4009   0.1149   1.4009   0.1149  131.698   5.4519  131.698   5.4519 0.000000 0.000000 
1 1 1    9    3    1 f  430.604   3.7492   14.900   0.2594   15.054   0.3597   14.732   0.3746  432.809   5.1711  428.164   5.4442 4.644348 7.508630 
1 1 1    9    3    2 o  1152.19   4.0701  106.678   0.7536  105.522   1.0542  107.887   1.0777  1145.87   5.7250  1158.64   5.7881 -12.76306 8.141119 
1 1 1    9    3    3 o  200.331   3.6361   3.2250   0.1171   3.2341   0.1663   3.2160   0.1648  200.603   5.1580  200.043   5.1270 0.5597382 7.272658 
1 1 1    9    3    4 o  623.334   3.7501   31.225   0.3756   30.561   0.5523   31.796   0.5124  616.610   5.5743  628.964   5.0693 -12.35388 7.534595 
1 1 1    9    3    5 o  344.036   4.0460   9.5133   0.2237   9.7221   0.3274   9.3305   0.3064  347.728   5.8586  340.662   5.5962 7.066254 8.101912 
1 1 1    9    3    6 o  332.469   4.4557   8.8861   0.2381   9.1501   0.3477   8.6534   0.3266  337.274   6.4158  328.004   6.1959 9.269562 8.919161 
1 1 1    9    3    7 o  608.356   4.5217   29.753   0.4421   30.498   0.6224   28.994   0.6279  615.779   6.2898  600.380   6.5086 15.39990 9.051108 
1 1 1    9    3    8 o  427.695   4.2165   14.704   0.2898   14.841   0.3931   14.542   0.4289  429.598   5.6948  425.211   6.2763 4.386810 8.474795 
1 1 1    9    3    9 o  179.117   5.1774   2.5796   0.1490   2.6741   0.2023   2.4676   0.2204  182.317   6.9049  175.105   7.8313 7.211533 10.44068 
1 1 1    9    3   10 o  352.322   5.4671   9.9831   0.3095   9.9654   0.4116   10.006   0.4696  351.884   7.2793  352.517   8.2890 -0.6337891 11.03162 
1 1 1    9    3   11 o  396.656   4.9689   12.655   0.3167   12.589   0.4547   12.717   0.4414  395.407   7.1562  397.431   6.9117 -2.023926 9.949055 
1 1 1    9    3   12 o  192.797   5.7316   2.9929   0.1776   2.6792   0.2468   3.3293   0.2556  182.193   8.4311  203.163   7.8304 -20.97000 11.50645 
1 1 1    9    3   13 o  200.814   6.8671   3.2569   0.2216   3.2053   0.3040   3.3155   0.3238  198.747   9.5168  202.038   9.9727 -3.290619 13.78490 
1 1 1    9    3   14 o  182.283   7.9286   2.7054   0.2323   2.1385   0.3307   3.2573   0.3263  159.835   12.986  198.896   10.243 -39.06073 16.53961 
1 1 1    9    3   15 o   60.001   15.283   0.3284   0.1478   0.6588   0.2361   0.1156   0.1894   83.899   18.047   43.859   17.609 40.04000 25.21489 
1 1 1    9    3   16 o  100.206   9.3564   0.8729   0.1489   0.7115   0.2136   1.0256   0.2078   84.266   16.361  105.731   12.469 -21.46486 20.57042 
1 1 1    9    3   17 f   79.540   12.871   0.6627   0.1589   0.8093   0.2277   0.5235   0.2218   78.802   18.329   58.091   19.815 20.71117 26.99241 
1 1 1    9    3   18 o   32.652   14.384   0.1727   0.1468   0.2271   0.2228   0.1311   0.1951   33.054   15.667   30.533   14.526 2.520481 21.36498 
1 1 1    9    3   19 o   44.421   16.359   0.4996   0.1537   0.3407   0.2200   0.6515   0.2150   28.948   14.162   38.770   17.227 -9.822071 22.30055 
1 1 1    9    4    0 o  385.381   4.7270   11.940   0.2926   11.940   0.2926   11.940   0.2926  385.381   4.7270  385.381   4.7270 0.000000 0.000000 
1 1 1    9    4    1 o  907.206   3.6531   66.135   0.5326   66.591   0.7557   65.684   0.7507  910.292   5.1659  904.074   5.1670 6.217529 7.306486 
1 1 1    9    4    2 o  914.152   4.1364   67.154   0.6077   68.347   0.8888   66.107   0.8326  922.175   5.9979  906.946   5.7128 15.22876 8.283150 
1 1 1    9    4    3 o  1127.75   4.3248  102.209   0.7838  102.243   1.0537  102.166   1.1726  1127.86   5.8138  1127.39   6.4726 0.4661865 8.700260 
1 1 1    9    4    4 o  534.225   4.4668   22.938   0.3835   22.720   0.5211   23.196   0.5664  531.607   6.0994  537.129   6.5619 -5.521423 8.958863 
1 1 1    9    4    5 o  634.672   3.9491   32.377   0.4028   32.524   0.5341   32.183   0.6132  636.027   5.2259  632.620   6.0322 3.407471 7.981077 
1 1 1    9    4    6 f  285.511   3.8679   6.5523   0.1775   6.6002   0.2562   6.5082   0.2461  286.494   5.5648  284.497   5.3820 1.997131 7.741647 
1 1 1    9    4    7 o  399.298   4.2504   12.816   0.2727   12.559   0.3815   13.085   0.3901  395.184   6.0069  403.375   6.0177 -8.190704 8.502694 
1 1 1    9    4    8 o  107.124   5.4753   0.9251   0.0939   0.8917   0.1356   0.9559   0.1302  104.951   8.1057  108.743   7.4977 -3.791229 11.04164 
1 1 1    9    4    9 o  265.044   4.9398   5.6479   0.2104   5.6057   0.2848   5.6986   0.3121  263.981   6.7145  266.133   7.2983 -2.152100 9.917116 
1 1 1    9    4   10 o  225.663   5.9519   4.0963   0.2158   3.7257   0.2852   4.5927   0.3302  215.104   8.2514  238.802   8.6035 -23.69772 11.92078 
1 1 1    9    4   11 o  190.653   6.2989   2.9256   0.1930   2.6658   0.2730   3.1852   0.2729  181.561   9.3884  198.788   8.5416 -17.22641 12.69252 
1 1 1    9    4   12 o  212.594   5.8787   3.6398   0.2008   3.6081   0.2751   3.6760   0.2939  211.449   8.0952  213.374   8.5718 -1.924713 11.79018 
1 1 1    9    4   13 o  271.387   6.5857   5.9477   0.2872   5.8997   0.4057   5.9959   0.4067  269.598   9.3641  271.805   9.3105 -2.207001 13.20500 
1 1 1    9    4   14 f  199.620   7.6162   3.2437   0.2443   2.9165   0.3381   3.6012   0.3534  187.542   11.271  208.845   10.565 -21.30307 15.44887 
1 1 1    9    4   15 o   23.970   11.508  -0.1677   0.1285  -0.4277   0.1821   0.0908   0.1815   23.891   11.902   41.681   17.051 -17.78990 20.79414 
1 1 1    9    4   16 o   44.091   14.963   0.1892   0.1265   0.1394   0.1854   0.2324   0.1730   41.837   17.189   47.740   17.387 -5.903198 24.44905 
1 1 1    9    4   17 o   31.329   13.880   0.0627   0.1386   0.0173   0.2045   0.1013   0.1884   32.387   15.247   34.856   15.754 -2.468624 21.92419 
1 1 1    9    4   18 o   24.739   11.904  -0.0138   0.1393  -0.1110   0.2046   0.0703   0.1902   25.173   12.552   28.635   13.811 -3.462608 18.66291 
1 1 1    9    4   19 o   26.719   12.715   0.1708   0.1497   0.2264   0.2225   0.1249   0.2023   26.344   13.129   24.876   12.417 1.468027 18.07024 
1 1 1    9    5    0 o  1520.03   6.6552  185.691   1.6256  185.691   1.6256  185.691   1.6256  1520.03   6.6552  1520.03   6.6552 0.000000 0.000000 
1 1 1    9    5    1 o  1143.51   4.2624  105.081   0.7833  104.401   1.0994  105.781   1.1162  1139.73   6.0026  1147.23   6.0544 -7.501221 8.525695 
1 1 1    9    5    2 o  564.870   3.6307   25.641   0.3296   25.743   0.4466   25.519   0.4883  565.964   4.9109  563.484   5.3928 2.480652 7.293752 
1 1 1    9    5    3 o  125.121   4.1954   1.2582   0.0844   1.3132   0.1140   1.1916   0.1254  127.816   5.5497  121.576   6.4426 6.240067 8.503262 
1 1 1    9    5    4 o  620.140   3.9196   30.909   0.3906   30.963   0.5383   30.849   0.5676  620.601   5.3979  619.442   5.7024 1.159058 7.852046 
1 1 1    9    5    5 o  477.702   3.9869   18.343   0.3061   17.846   0.4300   18.853   0.4358  471.100   5.6794  484.206   5.6003 -13.10669 7.976163 
1 1 1    9    5    6 o  244.605   4.1477   4.8094   0.1630   4.8276   0.2246   4.7892   0.2370  245.022   5.7047  244.033   6.0439 0.9883728 8.310981 
1 1 1    9    5    7 o   66.252   7.2629   0.3573   0.0761   0.3606   0.1067   0.3540   0.1085   66.117   10.381   65.445   10.684 0.6716690 14.89647 
1 1 1    9    5    8 f  204.811   4.5650   3.3721   0.1502   3.1810   0.2125   3.5632   0.2125  198.869   6.6490  210.490   6.2816 -11.62108 9.147014 
1 1 1    9    5    9 o  184.949   4.9426   2.7501   0.1469   2.6977   0.2073   2.8031   0.2082  183.118   7.0431  186.663   6.9421 -3.545166 9.889247 
1 1 1    9    5   10 o  610.707   5.0387   29.992   0.4945   29.469   0.6685   30.624   0.7349  605.150   6.8738  616.811   7.4142 -11.66132 10.11038 
1 1 1    9    5   11 o   67.140   11.958   0.3753   0.1243   0.3758   0.1917   0.3750   0.1633   66.732   17.614   66.637   15.533 0.9515381E-01 23.48511 
1 1 1    9    5   12 o  243.107   5.7502   4.7597   0.2246   4.7192   0.3079   4.8059   0.3285  241.818   7.9221  243.967   8.3801 -2.149490 11.53198 
1 1 1    9    5   13 f  207.225   6.7120   3.4699   0.2235   3.4154   0.3011   3.5367   0.3336  205.103   9.1350  208.508   9.9563 -3.405334 13.51208 
1 1 1    9    5   14 o   80.311   12.075   0.5469   0.1510   0.6175   0.2128   0.4754   0.2144   83.770   16.394   72.674   18.351 11.09597 24.60690 
1 1 1    9    5   15 o   97.295   10.652   0.8085   0.1638   0.7684   0.2286   0.8509   0.2349   91.507   16.133   96.735   15.646 -5.228294 22.47378 
1 1 1    9    5   16 o   32.377   13.808   0.0444   0.1266   0.1210   0.1832  -0.0257   0.1752   40.309   16.868   32.797   14.969 7.511612 22.55198 
1 1 1    9    5   17 o   54.580   15.236   0.3644   0.1387   0.2166   0.1989   0.5044   0.1936   39.590   17.101   58.772   18.424 -19.18217 25.13674 
1 1 1    9    5   18 o   25.126   12.159  -0.0133   0.1504  -0.0156   0.2269  -0.0115   0.2009   27.289   13.542   26.783   13.189 0.5053062 18.90373 
1 1 1    9    5   19 o   26.825   12.708   0.1821   0.1462   0.2007   0.2096   0.1645   0.2041   25.707   12.800   25.161   12.545 0.5460567 17.92233 
1 1 1    9    6    0 o  216.299   5.2862   3.7664   0.1835   3.7664   0.1835   3.7664   0.1835  216.299   5.2862  216.299   5.2862 0.000000 0.000000 
1 1 1    9    6    1 f  526.927   3.5979   22.312   0.3047   22.419   0.4139   22.185   0.4501  528.164   4.8762  525.386   5.3313 2.778748 7.224969 
1 1 1    9    6    2 o  464.546   3.6174   17.342   0.2700   17.471   0.3665   17.190   0.3994  466.232   4.8919  462.457   5.3744 3.774994 7.267410 
1 1 1    9    6    3 o  743.995   4.2250   44.488   0.5051   44.282   0.7080   44.702   0.7209  742.168   5.9366  745.673   6.0160 -3.504700 8.451982 
1 1 1    9    6    4 f  231.672   3.8797   4.3139   0.1444   4.3479   0.2052   4.2805   0.2034  232.547   5.4907  230.736   5.4847 1.810272 7.760721 
1 1 1    9    6    5 o  450.733   4.0313   16.330   0.2920   16.547   0.4147   16.117   0.4113  453.622   5.6884  447.697   5.7163 5.925659 8.064323 
1 1 1    9    6    6 o  225.078   4.1252   4.0721   0.1492   4.0853   0.2124   4.0592   0.2097  225.398   5.8634  224.679   5.8071 0.7185211 8.252399 
1 1 1    9    6    7 o  496.647   4.1107   19.826   0.3281   19.782   0.4572   19.873   0.4711  496.001   5.7356  497.139   5.8967 -1.137970 8.226022 
1 1 1    9    6    8 o  549.273   4.4710   24.252   0.3946   23.658   0.5852   24.748   0.5345  542.352   6.7148  554.755   5.9951 -12.40259 9.001611 
1 1 1    9    6    9 o  292.927   4.4109   6.8979   0.2076   7.1579   0.2956   6.6446   0.2918  298.324   6.1650  287.420   6.3169 10.90341 8.826668 
1 1 1    9    6   10 f  200.911   5.3691   3.2464   0.1733   3.3918   0.2333   3.0671   0.2591  205.289   7.0708  195.154   8.2607 10.13480 10.87358 
1 1 1    9    6   11 o  495.809   4.8902   19.774   0.3896   19.429   0.5627   20.092   0.5401  491.151   7.1288  499.530   6.7279 -8.379059 9.802239 
1 1 1    9    6   12 f  297.995   5.3724   7.1505   0.2573   7.4306   0.3705   6.8896   0.3576  303.449   7.5969  292.190   7.6150 11.25851 10.75641 
1 1 1    9    6   13 o  114.141   8.6397   1.0633   0.1573   0.7098   0.2142   1.4766   0.2317   91.484   15.100  134.078   10.846 -42.59325 18.59142 
1 1 1    9    6   14 o  166.316   7.4541   2.2545   0.1992   2.3821   0.2807   2.1249   0.2828  169.560   10.350  159.753   11.086 9.806244 15.16628 
1 1 1    9    6   15 o   51.583   15.457   0.2452   0.1382   0.3090   0.1937   0.1792   0.1973   56.923   18.497   47.624   18.313 9.299202 26.02863 
1 1 1    9    6   16 o   67.221   14.118   0.4480   0.1477   0.2945   0.2056   0.6115   0.2122   50.751   18.875   74.547   17.931 -23.79521 26.03370 
1 1 1    9    6   17 o   29.955   13.622   0.0418   0.1435   0.2218   0.2077  -0.1224   0.1984   39.134   17.179   27.714   13.535 11.41993 21.87067 
1 1 1    9    6   18 o   25.172   12.175  -0.0090   0.1504  -0.1195   0.2134   0.0998   0.2119   25.120   12.571   29.286   14.232 -4.165916 18.98906 
1 1 1    9    6   19 o   22.458   11.097   0.0427   0.1465   0.0316   0.2088   0.0534   0.2055   22.798   11.537   23.065   11.645 -0.2672768 16.39258 
1 1 1    9    7    0 o  653.614   5.4185   34.340   0.5690   34.340   0.5690   34.340   0.5690  653.614   5.4185  653.614   5.4185 0.000000 0.000000 
1 1 1    9    7    1 o  616.455   3.7514   30.540   0.3716   30.309   0.5336   30.757   0.5179  614.063   5.4070  618.590   5.2100 -4.527100 7.508691 
1 1 1    9    7    2 o  238.637   3.8827   4.5768   0.1489   4.4871   0.2136   4.6615   0.2076  236.258   5.6268  240.810   5.3659 -4.551498 7.775156 
1 1 1    9    7    3 o  289.850   3.5800   6.7520   0.1668   6.8536   0.2361   6.6510   0.2355  291.987   5.0328  287.637   5.0947 4.349487 7.161410 
1 1 1    9    7    4 o   72.857   5.2906   0.4290   0.0615   0.4045   0.0871   0.4534   0.0869   70.474   7.8249   74.716   7.3307 -4.241295 10.72232 
1 1 1    9    7    5 o   54.605   6.8538   0.2436   0.0588   0.2155   0.0827   0.2724   0.0837   50.794   10.481   57.423   9.3897 -6.628685 14.07208 
1 1 1    9    7    6 o  291.819   4.0195   6.8448   0.1885   6.8387   0.2622   6.8513   0.2712  291.641   5.5936  291.903   5.7818 -0.2619934 8.044776 
1 1 1    9    7    7 o  384.776   4.0482   11.900   0.2503   11.931   0.3593   11.871   0.3489  385.201   5.8044  384.245   5.6506 0.9559326 8.100650 
1 1 1    9    7    8 f  256.796   4.5080   5.3010   0.1860   5.1560   0.2643   5.4433   0.2619  253.199   6.4959  260.167   6.2640 -6.968353 9.024053 
1 1 1    9    7    9 o  285.615   4.8669   6.5586   0.2234   6.4872   0.3131   6.6328   0.3188  283.968   6.8603  287.133   6.9100 -3.165741 9.737120 
1 1 1    9    7   10 o  184.053   5.6461   2.7249   0.1670   2.7923   0.2322   2.6526   0.2403  186.226   7.7602  181.485   8.2398 4.741058 11.31879 
1 1 1    9    7   11 o  546.458   5.1206   24.025   0.4497   23.380   0.6222   24.730   0.6506  538.733   7.1867  554.048   7.3077 -15.31451 10.24940 
1 1 1    9    7   12 o  123.153   7.8316   1.2295   0.1542   1.4007   0.2268   1.0825   0.2102  130.970   10.875  114.896   11.543 16.07343 15.85857 
1 1 1    9    7   13 o  162.200   7.0908   2.1297   0.1848   2.2429   0.2643   2.0213   0.2586  165.569   9.9797  157.054   10.302 8.515289 14.34332 
1 1 1    9    7   14 o   38.345   15.052   0.0830   0.1354  -0.1529   0.1961   0.2978   0.1872   32.772   15.266   57.992   18.109 -25.21969 23.68530 
1 1 1    9    7   15 o   50.119   14.566   0.2317   0.1243   0.2485   0.1811   0.2167   0.1710   51.744   17.894   49.095   17.357 2.649586 24.92902 
1 1 1    9    7   16 o   41.222   15.354   0.1679   0.1362   0.3381   0.1915  -0.0060   0.1936   53.572   18.409   34.216   15.661 19.35577 24.16955 
1 1 1    9    7   17 o   53.047   17.673   0.4234   0.1764   0.2581   0.2344   0.6396   0.2681   39.590   17.761   55.083   21.301 -15.49321 27.73369 
1 1 1    9    7   18 o   26.568   12.676   0.0388   0.1507  -0.0760   0.2096   0.1616   0.2169   25.621   12.765   30.637   14.770 -5.016064 19.52133 
1 1 1    9    7   19 o   23.049   11.861   0.0865   0.3314   0.1050   0.4503   0.0645   0.4897   23.117   11.977   23.008   11.936 0.1088657 16.90916 
1 1 1    9    8    0 o  454.306   5.2720   16.595   0.3848   16.595   0.3848   16.595   0.3848  454.306   5.2720  454.306   5.2720 0.000000 0.000000 
1 1 1    9    8    1 o  314.401   4.0325   7.9445   0.2037   7.9309   0.2903   7.9577   0.2860  314.087   5.7513  314.620   5.6572 -0.5327454 8.067251 
1 1 1    9    8    2 o  241.865   3.7119   4.7016   0.1443   4.8174   0.2125   4.6025   0.1965  244.792   5.4016  239.275   5.1107 5.517654 7.436203 
1 1 1    9    8    3 o  318.311   3.7702   8.1436   0.1929   8.3091   0.2865   8.0066   0.2608  321.474   5.5468  315.581   5.1417 5.892639 7.563315 
1 1 1    9    8    4 o  368.232   4.1484   10.899   0.2455   10.823   0.3367   10.986   0.3587  366.878   5.7107  369.618   6.0387 -2.739746 8.311305 
1 1 1    9    8    5 o  500.420   3.8079   20.127   0.3062   20.223   0.4338   20.031   0.4324  501.540   5.3818  499.154   5.3902 2.386383 7.616947 
1 1 1    9    8    6 o  504.868   3.9931   20.487   0.3240   20.618   0.4701   20.369   0.4471  506.389   5.7771  503.333   5.5272 3.055634 7.995340 
1 1 1    9    8    7 o  253.111   4.1670   5.1494   0.1695   4.9808   0.2392   5.3195   0.2402  248.887   5.9798  257.216   5.8120 -8.329178 8.338870 
1 1 1    9    8    8 f  103.401   6.6058   0.8634   0.1092   0.7471   0.1552   0.9776   0.1537   95.771   10.240  109.860   8.7793 -14.08899 13.48833 
1 1 1    9    8    9 o  119.930   6.1406   1.1599   0.1179   1.1952   0.1715   1.1282   0.1625  121.516   8.8421  118.063   8.6244 3.453049 12.35161 
1 1 1    9    8   10 o  768.196   4.6851   47.454   0.5784   47.612   0.7994   47.280   0.8378  769.202   6.4673  766.450   6.8019 2.752136 9.385783 
1 1 1    9    8   11 o  520.734   5.2672   21.820   0.4408   22.064   0.6254   21.579   0.6213  523.254   7.4379  517.469   7.4710 5.785034 10.54225 
1 1 1    9    8   12 o  103.250   8.5528   0.8679   0.1406   0.8577   0.2032   0.8772   0.1948  101.848   12.689  103.173   11.975 -1.325127 17.44761 
1 1 1    9    8   13 o  126.082   7.9825   1.2955   0.1609   1.3261   0.2360   1.2690   0.2199  126.547   11.741  123.952   11.160 2.595306 16.19854 
1 1 1    9    8   14 o   88.986   10.932   0.6679   0.1530   0.6145   0.2258   0.7132   0.2081   82.402   17.588   90.299   14.860 -7.896744 23.02514 
1 1 1    9    8   15 o   91.329   10.368   0.7201   0.1495   0.6907   0.2128   0.7488   0.2100   85.523   16.071   89.913   15.068 -4.390213 22.02993 
1 1 1    9    8   16 o   55.795   15.316   0.3342   0.1415   0.2496   0.1996   0.4196   0.2006   46.493   18.266   58.436   18.808 -11.94257 26.21800 
1 1 1    9    8   17 o   30.555   14.155   0.0485   0.1651   0.2184   0.2387  -0.1072   0.2285   37.540   17.259   28.883   14.193 8.656246 22.34475 
1 1 1    9    8   18 o   29.531   13.621   0.1242   0.1504   0.2057   0.2181   0.0503   0.2077   31.500   15.088   27.812   13.638 3.688755 20.33857 
1 1 1    9    8   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    0 o  228.806   4.9845   4.2136   0.1831   4.2136   0.1831   4.2136   0.1831  228.806   4.9845  228.806   4.9845 0.000000 0.000000 
1 1 1    9    9    1 o  215.002   3.8078   3.7153   0.1316   3.5837   0.1844   3.8516   0.1877  211.131   5.4352  218.881   5.3377 -7.749908 7.617942 
1 1 1    9    9    2 o  1258.66   4.2321  127.337   0.8560  126.155   1.2251  128.465   1.1966  1252.56   6.0863  1264.01   5.8908 -11.44934 8.470201 
1 1 1    9    9    3 o  797.868   4.4302   51.170   0.5680   52.212   0.8353   50.274   0.7747  805.768   6.4512  790.713   6.0969 15.05487 8.876348 
1 1 1    9    9    4 o  327.713   3.9251   8.6318   0.2067   8.7552   0.3062   8.5284   0.2802  329.989   5.7741  325.702   5.3533 4.286957 7.873896 
1 1 1    9    9    5 o  405.674   4.3260   13.228   0.2820   12.738   0.4034   13.697   0.3944  398.002   6.3075  412.733   5.9463 -14.73053 8.668508 
1 1 1    9    9    6 o  601.014   3.9772   29.032   0.3841   28.712   0.5410   29.358   0.5455  597.596   5.6338  604.287   5.6173 -6.690674 7.955723 
1 1 1    9    9    7 o  357.891   4.1130   10.295   0.2365   10.142   0.3335   10.450   0.3356  355.161   5.8425  360.517   5.7931 -5.355835 8.227650 
1 1 1    9    9    8 o  129.059   5.5326   1.3392   0.1147   1.1927   0.1611   1.4901   0.1635  121.461   8.3022  135.890   7.5161 -14.42888 11.19901 
1 1 1    9    9    9 o  491.530   4.8801   19.426   0.3855   19.404   0.5322   19.449   0.5590  491.107   6.7441  491.651   7.0754 -0.5438843 9.774646 
1 1 1    9    9   10 o  434.851   4.9914   15.208   0.3488   14.699   0.4768   15.794   0.5116  427.326   6.9433  442.920   7.1875 -15.59381 9.993449 
1 1 1    9    9   11 o   74.190   11.944   0.4569   0.1376   0.5613   0.1981   0.3596   0.1912   81.686   15.662   65.249   17.757 16.43643 23.67677 
1 1 1    9    9   12 o  132.383   7.7797   1.4213   0.1648   1.5764   0.2376   1.2775   0.2287  138.893   10.729  124.775   11.537 14.11858 15.75432 
1 1 1    9    9   13 o   59.159   15.502   0.3039   0.1491   0.4390   0.2193   0.1876   0.2035   70.434   18.954   51.133   18.822 19.30052 26.71198 
1 1 1    9    9   14 o   40.598   15.177   0.1166   0.1333   0.1732   0.2037   0.0742   0.1762   48.897   18.655   40.915   16.777 7.982658 25.08918 
1 1 1    9    9   15 o   90.018   10.343   0.7039   0.1469   0.7304   0.2108   0.6787   0.2049   87.918   15.483   84.550   15.655 3.368553 22.01816 
1 1 1    9    9   16 o   80.142   12.106   0.6220   0.1511   0.6148   0.2174   0.6287   0.2100   71.004   18.769   73.096   18.000 -2.091858 26.00501 
1 1 1    9    9   17 o   24.964   12.152  -0.1032   0.1562  -0.0719   0.2223  -0.1337   0.2195   29.074   14.226   27.715   13.674 1.359467 19.73258 
1 1 1    9    9   18 o   22.109   10.997  -0.1251   0.1530  -0.2553   0.2175   0.0026   0.2153   22.991   11.650   26.731   13.253 -3.740122 17.64561 
1 1 1    9   10    0 o  279.520   4.9857   6.2856   0.2238   6.2856   0.2238   6.2856   0.2238  279.520   4.9857  279.520   4.9857 0.000000 0.000000 
1 1 1    9   10    1 o  920.432   3.7997   68.090   0.5620   67.864   0.7908   68.322   0.7989  918.772   5.3558  921.866   5.3929 -3.093628 7.600561 
1 1 1    9   10    2 o  464.753   4.3250   17.361   0.3230   17.070   0.4475   17.678   0.4668  460.762   6.0432  468.887   6.1947 -8.124908 8.654113 
1 1 1    9   10    3 o  109.824   4.4961   0.9695   0.0793   0.9271   0.1098   1.0158   0.1148  107.182   6.4060  112.213   6.3908 -5.030609 9.048705 
1 1 1    9   10    4 o  321.712   4.0469   8.3185   0.2092   8.5884   0.3066   8.0832   0.2862  326.837   5.8368  317.086   5.6176 9.751099 8.100968 
1 1 1    9   10    5 o  291.936   4.1006   6.8500   0.1924   6.8183   0.2827   6.8772   0.2626  291.210   6.0403  292.479   5.5864 -1.269196 8.227536 
1 1 1    9   10    6 o  425.967   4.1616   14.584   0.2849   14.728   0.4217   14.462   0.3864  427.997   6.1308  424.133   5.6689 3.864075 8.350050 
1 1 1    9   10    7 o  652.336   4.3155   34.204   0.4524   33.745   0.6636   34.603   0.6184  647.805   6.3743  656.025   5.8656 -8.220337 8.662376 
1 1 1    9   10    8 o  333.810   4.5221   8.9574   0.2426   9.0529   0.3432   8.8621   0.3430  335.506   6.3646  331.949   6.4293 3.556885 9.046773 
1 1 1    9   10    9 o  332.537   4.8276   8.8911   0.2580   9.3064   0.3746   8.5167   0.3558  340.095   6.8549  325.349   6.8046 14.74640 9.658821 
1 1 1    9   10   10 o  173.019   5.8686   2.4087   0.1632   2.4488   0.2224   2.3620   0.2401  174.351   7.9387  170.963   8.7691 3.387863 11.82874 
1 1 1    9   10   11 o  276.476   6.0803   6.1561   0.2701   6.3394   0.3928   5.9915   0.3721  280.220   8.7235  272.455   8.4986 7.764557 12.17891 
1 1 1    9   10   12 o  206.768   7.0149   3.4537   0.2331   3.4506   0.3393   3.4564   0.3207  206.051   10.247  206.351   9.6725 -0.3006744 14.09116 
1 1 1    9   10   13 f  107.823   9.3914   0.9573   0.1611   0.8294   0.2335   1.0735   0.2226   98.352   15.268  113.243   12.435 -14.89147 19.69133 
1 1 1    9   10   14 o  126.328   8.1411   1.3184   0.1644   1.1337   0.2361   1.4921   0.2290  114.666   13.048  133.077   10.801 -18.41091 16.93822 
1 1 1    9   10   15 o   98.880   10.073   0.8505   0.1578   0.7940   0.2301   0.9007   0.2169   90.134   16.492   98.377   14.125 -8.242668 21.71371 
1 1 1    9   10   16 o   26.719   12.460  -0.0498   0.1313  -0.1313   0.1900   0.0245   0.1815   28.828   13.879   33.391   15.237 -4.563263 20.61081 
1 1 1    9   10   17 o   36.984   15.597   0.1978   0.1586   0.2290   0.2225   0.1655   0.2261   37.171   16.926   34.999   16.333 2.172359 23.52134 
1 1 1    9   10   18 o   30.042   13.897   0.1569   0.1582   0.0516   0.2267   0.2571   0.2210   27.366   13.573   31.824   15.229 -4.457693 20.39965 
1 1 1    9   11    0 o  459.570   8.0724   16.998   0.5957   16.998   0.5957   16.998   0.5957  459.570   8.0724  459.570   8.0724 0.000000 0.000000 
1 1 1    9   11    1 o  240.574   4.1098   4.6516   0.1589   4.7625   0.2123   4.5105   0.2396  243.396   5.4276  236.850   6.2943 6.546310 8.311258 
1 1 1    9   11    2 o  443.667   3.6440   15.820   0.2598   15.634   0.3653   16.010   0.3696  441.008   5.1547  446.270   5.1534 -5.262512 7.288914 
1 1 1    9   11    3 o  327.768   4.0096   8.6345   0.2112   8.6335   0.3094   8.6353   0.2890  327.699   5.8748  327.744   5.4873 -0.4513550E-01 8.038913 
1 1 1    9   11    4 o  378.914   3.9191   11.539   0.2386   11.891   0.3477   11.226   0.3281  384.593   5.6265  373.691   5.4634 10.90167 7.842632 
1 1 1    9   11    5 o  410.148   4.0856   13.520   0.2693   13.659   0.3981   13.403   0.3656  412.178   6.0097  408.321   5.5725 3.857056 8.195689 
1 1 1    9   11    6 o  543.555   4.3938   23.747   0.3838   23.375   0.5939   24.015   0.5029  539.141   6.8546  546.541   5.7262 -7.400024 8.931707 
1 1 1    9   11    7 o  772.701   4.7290   47.995   0.5872   47.354   0.8901   48.489   0.7814  767.298   7.2187  776.540   6.2616 -9.242065 9.556001 
1 1 1    9   11    8 o  798.206   5.0158   51.224   0.6434   51.435   0.9661   51.056   0.8625  799.548   7.5189  796.705   6.7364 2.843262 10.09519 
1 1 1    9   11    9 o  330.492   4.7952   8.7824   0.2547   8.7882   0.3744   8.7774   0.3474  330.464   7.0498  330.296   6.5460 0.1682434 9.620265 
1 1 1    9   11   10 o  193.290   5.8175   3.0064   0.1807   3.2873   0.2538   2.7175   0.2574  201.997   7.8177  183.596   8.7231 18.40128 11.71367 
1 1 1    9   11   11 o  155.510   7.6330   1.9510   0.1908   2.3549   0.2777   1.5903   0.2625  170.281   10.196  139.521   11.817 30.75946 15.60751 
1 1 1    9   11   12 o  159.333   7.7956   2.0551   0.1996   1.9452   0.2863   2.1590   0.2784  153.888   11.666  162.433   10.726 -8.544983 15.84690 
1 1 1    9   11   13 o   70.661   13.266   0.4288   0.1451   0.3607   0.2079   0.4935   0.2027   63.796   18.918   74.612   17.248 -10.81575 25.60075 
1 1 1    9   11   14 o   38.613   14.579   0.1049   0.1236   0.1445   0.1842   0.0724   0.1667   45.388   17.627   39.620   16.291 5.767838 24.00227 
1 1 1    9   11   15 o   56.349   14.222   0.3073   0.1288   0.3409   0.1809   0.2728   0.1834   56.936   17.806   51.433   17.994 5.502686 25.31455 
1 1 1    9   11   16 o   52.882   15.496   0.3232   0.1402   0.3045   0.1995   0.3414   0.1970   47.402   18.362   49.957   18.496 -2.554710 26.06277 
1 1 1    9   11   17 o   30.901   14.047   0.0841   0.1524  -0.0138   0.2154   0.1821   0.2155   29.671   14.403   35.234   16.271 -5.563389 21.72985 
1 1 1    9   11   18 o   23.213   11.408  -0.0401   0.1478  -0.2693   0.2058   0.2039   0.2123   21.807   11.079   29.915   14.468 -8.107937 18.22329 
1 1 1    9   12    0 o   53.788   18.674   0.3041   0.1457   0.3041   0.1457   0.3041   0.1457   53.788   18.674   53.788   18.674 0.000000 0.000000 
1 1 1    9   12    1 o  462.182   4.3591   17.169   0.3238   17.294   0.4363   17.016   0.4830  463.802   5.8535  460.031   6.5338 3.771027 8.772339 
1 1 1    9   12    2 o  292.108   4.1300   6.8578   0.1939   6.9669   0.2633   6.7286   0.2865  294.391   5.5660  289.297   6.1624 5.093842 8.303946 
1 1 1    9   12    3 o  742.139   4.1742   44.266   0.4978   44.266   0.6870   44.266   0.7224  742.048   5.7613  742.028   6.0580 0.1983643E-01 8.360102 
1 1 1    9   12    4 o  919.941   4.0693   68.016   0.6016   68.752   0.8552   67.296   0.8464  924.782   5.7546  914.937   5.7566 9.844788 8.139653 
1 1 1    9   12    5 o  163.920   4.4406   2.1596   0.1170   2.0295   0.1635   2.2961   0.1674  158.876   6.4041  168.995   6.1647 -10.11906 8.889072 
1 1 1    9   12    6 o  245.206   4.3134   4.8327   0.1700   4.6590   0.2378   5.0140   0.2430  240.721   6.1474  249.725   6.0556 -9.003342 8.629086 
1 1 1    9   12    7 o  602.942   4.6020   29.223   0.4459   29.484   0.6280   28.957   0.6332  605.506   6.4540  600.063   6.5666 5.442200 9.207291 
1 1 1    9   12    8 o  136.705   5.9383   1.5029   0.1305   1.4648   0.1916   1.5359   0.1782  134.592   8.9068  137.911   8.0740 -3.318314 12.02163 
1 1 1    9   12    9 o  407.086   4.9982   13.327   0.3270   12.876   0.4782   13.722   0.4481  399.949   7.4400  412.936   6.7527 -12.98785 10.04752 
1 1 1    9   12   10 o   73.766   11.138   0.4496   0.1279   0.3208   0.1723   0.6078   0.1910   61.774   16.875   85.402   14.431 -23.62787 22.20387 
1 1 1    9   12   11 o  121.533   9.1399   1.2012   0.1772   1.4346   0.2514   0.9708   0.2498  132.355   11.948  108.042   14.775 24.31287 19.00144 
1 1 1    9   12   12 o  263.914   6.4530   5.6288   0.2737   6.1419   0.4132   5.2278   0.3653  274.806   9.3561  253.660   8.9617 21.14671 12.95563 
1 1 1    9   12   13 o   36.513   14.605   0.0635   0.1298  -0.0464   0.1905   0.1588   0.1773   36.468   16.209   47.116   17.527 -10.64767 23.87333 
1 1 1    9   12   14 o   24.886   11.638  -0.0973   0.1158  -0.0428   0.1755  -0.1393   0.1540   34.165   15.345   28.038   13.210 6.126196 20.24760 
1 1 1    9   12   15 o   78.838   11.306   0.5646   0.1391   0.4542   0.1985   0.6712   0.1950   64.475   18.307   82.400   15.292 -17.92485 23.85396 
1 1 1    9   12   16 o   40.716   15.206   0.1914   0.1337   0.3036   0.1912   0.0840   0.1871   46.879   18.029   35.121   15.803 11.75760 23.97443 
1 1 1    9   12   17 o   42.636   16.553   0.2974   0.1624   0.1793   0.2301   0.4146   0.2292   34.896   16.347   43.948   18.654 -9.052395 24.80299 
1 1 1    9   12   18 o   24.050   11.863  -0.0087   0.1648  -0.0352   0.2189   0.0259   0.2504   24.742   12.430   25.976   13.082 -1.234297 18.04568 
1 1 1    9   13    0 o  868.983   7.3517   60.718   1.0265   60.718   1.0265   60.718   1.0265  868.983   7.3517  868.983   7.3517 0.000000 0.000000 
1 1 1    9   13    1 o  529.026   4.1831   22.493   0.3556   22.101   0.4978   22.902   0.5082  524.330   5.9078  533.741   5.9253 -9.411377 8.367265 
1 1 1    9   13    2 o  246.375   3.7679   4.8783   0.1492   4.7841   0.2082   4.9776   0.2138  243.961   5.3113  248.845   5.3473 -4.884613 7.536817 
1 1 1    9   13    3 o  107.837   5.0325   0.9347   0.0872   1.0774   0.1253   0.8007   0.1214  115.561   6.7783   99.492   7.6537 16.06893 10.22371 
1 1 1    9   13    4 o  858.802   4.3604   59.278   0.6018   59.493   0.7915   58.983   0.9264  860.271   5.7255  856.497   6.7304 3.774963 8.836301 
1 1 1    9   13    5 o  399.713   4.1875   12.841   0.2690   12.789   0.3657   12.902   0.3970  398.856   5.7054  400.599   6.1672 -1.743378 8.401594 
1 1 1    9   13    6 o  468.413   4.2939   17.635   0.3232   17.827   0.4556   17.441   0.4586  470.882   6.0206  465.742   6.1279 5.139496 8.590633 
1 1 1    9   13    7 o  721.719   4.4696   41.870   0.5184   42.223   0.7307   41.512   0.7355  724.608   6.2755  718.473   6.3702 6.134766 8.942056 
1 1 1    9   13    8 o  522.977   4.7967   21.989   0.4031   22.874   0.5743   21.130   0.5660  533.236   6.7023  512.495   6.8720 20.74115 9.599265 
1 1 1    9   13    9 o  221.319   5.2787   3.9397   0.1877   3.8457   0.2554   4.0502   0.2770  218.563   7.2705  224.275   7.6846 -5.712082 10.57895 
1 1 1    9   13   10 o   63.147   13.240   0.3354   0.1301   0.4385   0.1791   0.2204   0.1891   72.008   15.905   53.851   18.297 18.15653 24.24409 
1 1 1    9   13   11 o  160.276   8.4893   2.0833   0.2179   2.2514   0.3098   1.9188   0.3065  165.965   11.689  152.936   12.583 13.02992 17.17461 
1 1 1    9   13   12 o  147.827   8.9627   1.7844   0.2119   1.8530   0.3254   1.7339   0.2792  149.079   13.739  144.760   12.114 4.319351 18.31706 
1 1 1    9   13   13 o   59.024   14.719   0.3077   0.1391   0.2212   0.2123   0.3727   0.1842   52.959   19.268   64.325   17.398 -11.36588 25.96027 
1 1 1    9   13   14 o   64.295   13.360   0.3739   0.1335   0.3612   0.2031   0.3835   0.1772   60.669   18.850   63.228   17.049 -2.558949 25.41636 
1 1 1    9   13   15 o   52.542   15.225   0.2845   0.1360   0.3243   0.1930   0.2453   0.1916   53.490   18.474   47.868   18.134 5.621624 25.88682 
1 1 1    9   13   16 o   32.024   14.155   0.0637   0.1433   0.2166   0.2022  -0.0907   0.2031   40.935   17.452   29.734   14.324 11.20149 22.57779 
1 1 1    9   13   17 o   48.963   16.710   0.3780   0.1577   0.0860   0.2128   0.7344   0.2351   31.742   15.121   61.423   20.395 -29.68114 25.38906 
1 1 1    9   14    0 o  219.486   7.9756   3.8883   0.2805   3.8883   0.2805   3.8883   0.2805  219.486   7.9756  219.486   7.9756 0.000000 0.000000 
1 1 1    9   14    1 o  309.639   4.4535   7.7056   0.2216   7.8053   0.3021   7.5896   0.3260  311.600   6.0334  307.249   6.6032 4.350861 8.944554 
1 1 1    9   14    2 o  190.254   4.0012   2.9090   0.1223   2.9155   0.1752   2.9028   0.1709  190.446   5.7249  190.031   5.5957 0.4141693 8.005408 
1 1 1    9   14    3 o  294.731   4.3076   6.9814   0.2040   6.8770   0.2978   7.0738   0.2801  292.474   6.3360  296.642   5.8753 -4.168060 8.640832 
1 1 1    9   14    4 o  284.100   4.4841   6.4871   0.2047   6.7199   0.3001   6.2846   0.2800  289.106   6.4599  279.592   6.2310 9.514313 8.975303 
1 1 1    9   14    5 o  733.363   4.3051   43.226   0.5074   42.988   0.7445   43.433   0.6933  731.214   6.3355  735.018   5.8695 -3.803589 8.636539 
1 1 1    9   14    6 f  348.305   4.7256   9.7517   0.2645   9.5371   0.3756   9.9629   0.3726  344.376   6.7867  351.988   6.5866 -7.612305 9.457409 
1 1 1    9   14    7 o  223.995   4.9191   4.0336   0.1771   4.0597   0.2508   4.0078   0.2500  224.657   6.9482  223.215   6.9688 1.441193 9.840838 
1 1 1    9   14    8 o  415.263   4.7292   13.865   0.3156   13.738   0.4433   13.995   0.4494  413.222   6.6756  417.078   6.7050 -3.855835 9.461577 
1 1 1    9   14    9 o  382.230   4.7878   11.750   0.2941   11.817   0.4124   11.680   0.4195  383.154   6.6972  380.909   6.8537 2.245697 9.582590 
1 1 1    9   14   10 o   74.362   11.048   0.4572   0.1280   0.5704   0.1765   0.3317   0.1859   82.698   13.765   62.774   17.679 19.92369 22.40565 
1 1 1    9   14   11 o  118.645   9.7487   1.1498   0.1842   1.1971   0.2571   1.0999   0.2642  120.190   13.545  114.845   14.647 5.345459 19.95009 
1 1 1    9   14   12 o  146.193   8.3958   1.7444   0.1964   1.6451   0.3052   1.8146   0.2566  140.145   13.729  148.357   10.838 -8.212189 17.49184 
1 1 1    9   14   13 f   76.323   11.690   0.4979   0.1388   0.6902   0.2101   0.3489   0.1849   88.444   15.336   61.918   17.699 26.52621 23.41896 
1 1 1    9   14   14 o  109.859   9.0442   1.0235   0.1582   1.1717   0.2351   0.9008   0.2140  114.527   13.007   99.751   13.710 14.77637 18.89819 
1 1 1    9   14   15 o   37.543   14.888   0.1211   0.1338   0.2044   0.1962   0.0487   0.1828   44.507   17.903   35.876   15.916 8.631104 23.95511 
1 1 1    9   14   16 o   58.595   15.566   0.4117   0.1491   0.5497   0.2227   0.2996   0.2006   59.576   19.853   44.980   18.100 14.59597 26.86503 
1 1 1    9   14   17 o   32.210   14.374   0.1294   0.1514  -0.1799   0.2235   0.3917   0.2058   26.084   13.024   43.279   17.975 -17.19543 22.19743 
1 1 1    9   15    0 o  205.551   8.3202   3.4136   0.2738   3.4136   0.2738   3.4136   0.2738  205.551   8.3202  205.551   8.3202 0.000000 0.000000 
1 1 1    9   15    1 o  328.725   4.2932   8.6846   0.2268   8.6470   0.3217   8.7218   0.3197  327.973   6.1045  329.389   6.0405 -1.416199 8.587955 
1 1 1    9   15    2 o  179.023   4.0134   2.5757   0.1155   2.6705   0.1642   2.4829   0.1624  182.269   5.6048  175.750   5.7509 6.519547 8.030354 
1 1 1    9   15    3 o  579.918   4.1192   27.028   0.3839   27.545   0.5428   26.511   0.5430  585.376   5.7704  574.270   5.8835 11.10608 8.240932 
1 1 1    9   15    4 o  516.609   4.3447   21.450   0.3607   21.641   0.4955   21.235   0.5261  518.835   5.9429  513.933   6.3697 4.902039 8.711560 
1 1 1    9   15    5 o  786.848   4.6450   49.764   0.5873   50.412   0.8123   49.055   0.8502  791.826   6.3839  781.060   6.7738 10.76672 9.307964 
1 1 1    9   15    6 o  504.960   4.4946   20.496   0.3647   20.123   0.4973   20.930   0.5365  500.255   6.1865  510.167   6.5436 -9.911682 9.005079 
1 1 1    9   15    7 f  108.488   6.9231   0.9506   0.1201   0.8860   0.1663   1.0210   0.1735  104.404   10.036  112.176   9.7218 -7.772247 13.97291 
1 1 1    9   15    8 o   96.766   7.6070   0.7584   0.1173   0.7717   0.1652   0.7448   0.1667   97.234   10.752   95.461   11.071 1.772911 15.43344 
1 1 1    9   15    9 o  242.315   5.3395   4.7240   0.2079   4.7740   0.2892   4.6705   0.2992  243.449   7.3914  240.765   7.7325 2.684158 10.69691 
1 1 1    9   15   10 o  183.803   6.4180   2.7227   0.1896   2.6497   0.2558   2.8116   0.2824  181.087   8.7892  186.216   9.4678 -5.128326 12.91850 
1 1 1    9   15   11 o  236.222   7.2869   4.5125   0.2766   4.3454   0.3753   4.7111   0.4093  231.128   10.104  240.511   10.590 -9.383087 14.63708 
1 1 1    9   15   12 o   66.036   14.126   0.3773   0.1454   0.5879   0.2397   0.2547   0.1828   81.224   18.745   55.048   17.973 26.17602 25.96905 
1 1 1    9   15   13 o  112.473   8.6660   1.0499   0.1554   1.0564   0.2282   1.0444   0.2123  110.632   13.087  110.508   12.156 0.1233368 17.86176 
1 1 1    9   15   14 o   57.980   14.399   0.3192   0.1335   0.3844   0.1960   0.2626   0.1825   61.108   18.426   51.670   17.957 9.438068 25.72850 
1 1 1    9   15   15 o   57.051   15.486   0.3511   0.1456   0.0380   0.2183   0.6019   0.1954   36.749   16.747   73.859   16.839 -37.11032 23.74911 
1 1 1    9   15   16 f   50.158   16.995   0.3421   0.1632   0.1311   0.2517   0.4950   0.2143   37.125   17.294   56.168   19.463 -19.04294 26.03664 
1 1 1    9   15   17 o   36.441   15.815   0.2376   0.1718   0.3260   0.2714   0.1785   0.2218   36.281   17.224   33.128   15.682 3.152916 23.29341 
1 1 1    9   16    0 o  553.221   7.4508   24.617   0.6621   24.617   0.6621   24.617   0.6621  553.221   7.4508  553.221   7.4508 0.000000 0.000000 
1 1 1    9   16    1 o  601.677   4.3201   29.095   0.4177   29.582   0.5943   28.619   0.5872  606.622   6.0961  596.665   6.1246 9.956848 8.641338 
1 1 1    9   16    2 o  317.390   3.7982   8.0956   0.1937   8.1087   0.2751   8.0828   0.2729  317.614   5.3895  317.108   5.3545 0.5061951 7.597208 
1 1 1    9   16    3 o  544.310   5.0026   23.814   0.4376   23.155   0.5642   24.808   0.6932  536.659   6.5422  555.423   7.7662 -18.76349 10.15447 
1 1 1    9   16    4 o  618.101   4.4924   30.707   0.4462   31.188   0.6266   30.212   0.6356  622.834   6.2605  612.996   6.4523 9.838379 8.990325 
1 1 1    9   16    5 o  610.617   4.8611   29.971   0.4770   30.376   0.6835   29.587   0.6660  614.596   6.9206  606.565   6.8323 8.030518 9.724931 
1 1 1    9   16    6 o  141.057   5.8267   1.5999   0.1321   1.3503   0.1903   1.8319   0.1835  129.193   9.2253  150.712   7.6007 -21.51935 11.95311 
1 1 1    9   16    7 o  359.855   4.7119   10.411   0.2725   9.9255   0.3781   10.936   0.3930  351.257   6.6981  368.705   6.6337 -17.44827 9.427067 
1 1 1    9   16    8 f  111.270   7.0907   1.0006   0.1261   0.9651   0.1775   1.0369   0.1793  108.911   10.262  112.960   9.9783 -4.048782 14.31347 
1 1 1    9   16    9 o  126.842   7.0603   1.3002   0.1433   1.4077   0.2018   1.1907   0.2037  131.692   9.6010  120.915   10.588 10.77710 14.29296 
1 1 1    9   16   10 o   87.951   10.130   0.6350   0.1406   0.3389   0.1856   1.0335   0.2153   63.176   17.616  112.076   12.146 -48.90023 21.39751 
1 1 1    9   16   11 f  267.128   6.6306   5.7687   0.2846   5.4554   0.4225   6.0291   0.3852  258.710   10.162  272.460   8.7968 -13.75040 13.44083 
1 1 1    9   16   12 o  138.220   7.9548   1.5628   0.1759   1.6450   0.2615   1.4948   0.2378  140.409   11.696  134.031   11.143 6.377777 16.15438 
1 1 1    9   16   13 o  119.726   7.9937   1.1880   0.1529   1.0389   0.2164   1.3368   0.2161  109.534   12.517  125.488   10.824 -15.95396 16.54787 
1 1 1    9   16   14 o   52.351   14.419   0.2651   0.1252   0.2394   0.1730   0.2934   0.1813   49.160   17.452   53.340   17.915 -4.179649 25.01089 
1 1 1    9   16   15 o   39.355   15.260   0.1550   0.1379   0.1132   0.1978   0.1946   0.1923   38.492   16.834   42.556   17.497 -4.064754 24.27989 
1 1 1    9   16   16 o   37.737   15.420   0.1705   0.1482   0.2211   0.2132   0.1231   0.2062   39.945   17.472   35.876   16.321 4.069126 23.90958 
1 1 1    9   16   17 o   30.777   15.037   0.1241   0.2456   0.0253   0.4048   0.1816   0.3089   30.314   15.416   31.777   15.775 -1.463297 22.05678 
1 1 1    9   17    0 o  512.951   7.6516   21.167   0.6304   21.167   0.6304   21.167   0.6304  512.951   7.6516  512.951   7.6516 0.000000 0.000000 
1 1 1    9   17    1 o  280.681   4.4578   6.3317   0.2011   6.1451   0.2831   6.5219   0.2857  276.474   6.3710  284.828   6.2411 -8.353485 8.918572 
1 1 1    9   17    2 f  374.156   3.9561   11.251   0.2379   11.417   0.3252   11.060   0.3488  376.874   5.3700  370.918   5.8519 5.955811 7.942370 
1 1 1    9   17    3 o  224.820   4.6067   4.0625   0.1664   3.9392   0.2329   4.1911   0.2379  221.349   6.5472  228.317   6.4849 -6.968109 9.215209 
1 1 1    9   17    4 o  173.718   5.4961   2.4260   0.1534   2.4610   0.2125   2.3878   0.2218  174.930   7.5592  172.297   8.0094 2.632538 11.01329 
1 1 1    9   17    5 o  318.374   4.8104   8.1480   0.2461   7.9017   0.3516   8.3846   0.3446  313.450   6.9795  322.899   6.6420 -9.448730 9.634780 
1 1 1    9   17    6 o  119.447   6.5254   1.1509   0.1248   1.2162   0.1791   1.0894   0.1739  122.573   9.1593  115.938   9.4173 6.635216 13.13691 
1 1 1    9   17    7 o  409.647   4.5447   13.492   0.2992   13.710   0.4211   13.270   0.4251  412.822   6.3475  406.127   6.5140 6.694763 9.095222 
1 1 1    9   17    8 f  238.439   5.2917   4.5735   0.2028   4.5723   0.2834   4.5747   0.2903  238.277   7.4001  238.325   7.5791 -0.4771423E-01 10.59266 
1 1 1    9   17    9 o  204.529   5.7137   3.3681   0.1878   3.2416   0.2607   3.5045   0.2707  200.443   8.0947  208.413   8.0829 -7.970428 11.43924 
1 1 1    9   17   10 o  365.457   6.4238   10.776   0.3773   10.946   0.5757   10.648   0.4994  367.347   9.7520  362.694   8.5691 4.652283 12.98198 
1 1 1    9   17   11 o  143.754   8.1344   1.6833   0.1871   1.4637   0.2813   1.8576   0.2506  132.453   13.402  150.393   10.435 -17.94049 16.98525 
1 1 1    9   17   12 o   90.370   9.8807   0.6811   0.1412   0.4829   0.2035   0.8648   0.1959   73.161   17.538  101.007   12.328 -27.84607 21.43705 
1 1 1    9   17   13 o   82.827   10.829   0.5914   0.1407   0.6213   0.2052   0.5649   0.1932   81.742   16.196   78.001   15.953 3.741013 22.73392 
1 1 1    9   17   14 o   65.920   13.731   0.4166   0.1407   0.3147   0.2015   0.5137   0.1966   53.733   18.859   69.865   17.541 -16.13187 25.75502 
1 1 1    9   17   15 o   32.883   14.219   0.0624   0.1378  -0.0124   0.1965   0.1349   0.1934   33.047   15.356   38.996   16.854 -5.949356 22.80039 
1 1 1    9   17   16 o   51.065   15.961   0.3399   0.1454   0.3281   0.2076   0.3513   0.2037   44.841   18.279   46.429   18.385 -1.587830 25.92494 
1 1 1    9   18    0 o   50.478   23.078   0.2990   0.2039   0.2990   0.2039   0.2990   0.2039   50.478   23.078   50.478   23.078 0.000000 0.000000 
1 1 1    9   18    1 o  176.552   5.3342   2.5055   0.1513   2.4902   0.2153   2.5205   0.2128  175.976   7.6132  177.044   7.4791 -1.068298 10.67230 
1 1 1    9   18    2 o  675.862   4.3532   36.713   0.4728   36.294   0.6183   37.303   0.7338  671.924   5.7258  681.145   6.7035 -9.221558 8.815981 
1 1 1    9   18    3 o  535.094   4.2426   23.013   0.3648   23.190   0.5333   22.857   0.5001  537.068   6.1792  533.208   5.8369 3.859436 8.500139 
1 1 1    9   18    4 o   69.201   8.9331   0.3917   0.0970   0.4217   0.1346   0.3592   0.1400   71.364   12.171   65.535   13.734 5.829613 18.35086 
1 1 1    9   18    5 o  420.470   4.9956   14.213   0.3375   14.786   0.4925   13.705   0.4635  428.747   7.1484  412.788   6.9878 15.95984 9.996449 
1 1 1    9   18    6 o  474.653   4.5791   18.112   0.3493   18.102   0.4936   18.123   0.4943  474.385   6.4748  474.660   6.4805 -0.2748108 9.160790 
1 1 1    9   18    7 o  336.924   4.7738   9.1282   0.2585   9.0671   0.3612   9.1923   0.3700  335.667   6.6965  337.967   6.8128 -2.300232 9.552863 
1 1 1    9   18    8 o  320.475   5.2732   8.2636   0.2716   8.4301   0.4075   8.1306   0.3643  323.417   7.8399  317.703   7.1349 5.714233 10.60052 
1 1 1    9   18    9 o  176.322   7.0707   2.5074   0.2003   2.6130   0.2850   2.4043   0.2817  179.402   9.9236  172.006   10.238 7.395935 14.25812 
1 1 1    9   18   10 o   53.855   14.987   0.2463   0.1345   0.2428   0.1823   0.2505   0.1990   54.793   17.952   56.036   18.771 -1.243305 25.97365 
1 1 1    9   18   11 o   76.614   12.569   0.4971   0.1494   0.4770   0.2148   0.5160   0.2079   73.393   18.280   76.625   17.293 -3.232666 25.16356 
1 1 1    9   18   12 o   46.857   14.710   0.1895   0.1234   0.2778   0.1841   0.1175   0.1662   55.908   18.018   42.975   16.728 12.93250 24.58629 
1 1 1    9   18   13 f   64.053   13.038   0.3720   0.1296   0.1879   0.1798   0.5716   0.1871   46.942   17.610   78.183   15.443 -31.24112 23.42242 
1 1 1    9   18   14 o   45.023   15.454   0.2031   0.1350   0.2213   0.1895   0.1843   0.1922   46.564   17.938   44.272   17.750 2.291958 25.23527 
1 1 1    9   18   15 o   32.050   14.146   0.0450   0.1426   0.0310   0.1959   0.0607   0.2080   34.377   15.742   36.037   16.393 -1.659954 22.72758 
1 1 1    9   18   16 o   26.760   12.596  -0.0239   0.1395  -0.0614   0.1951   0.0153   0.1995   28.762   13.901   31.056   14.750 -2.293995 20.26801 
1 1 1    9   19    0 o  242.377   8.8691   4.7435   0.3444   4.7435   0.3444   4.7435   0.3444  242.377   8.8691  242.377   8.8691 0.000000 0.000000 
1 1 1    9   19    1 o  360.543   4.6474   10.448   0.2693   10.686   0.3771   10.200   0.3846  364.572   6.4359  356.179   6.7201 8.393005 9.304919 
1 1 1    9   19    2 o  247.642   5.4398   4.9299   0.2165   5.1900   0.3115   4.6870   0.3010  254.032   7.6316  241.406   7.7597 12.62595 10.88372 
1 1 1    9   19    3 o  481.181   4.6234   18.611   0.3575   17.991   0.5187   19.171   0.4934  472.999   6.8241  488.296   6.2880 -15.29700 9.279421 
1 1 1    9   19    4 o  382.496   4.5789   11.760   0.2814   11.553   0.3931   11.978   0.4032  379.038   6.4532  385.936   6.5009 -6.897949 9.159944 
1 1 1    9   19    5 o  364.629   4.9033   10.689   0.2873   10.953   0.4156   10.447   0.3976  368.996   7.0085  360.383   6.8663 8.612946 9.811449 
1 1 1    9   19    6 o  156.500   5.7596   1.9699   0.1448   1.9982   0.2060   1.9422   0.2037  157.329   8.1773  155.101   8.2013 2.227936 11.58144 
1 1 1    9   19    7 o  109.249   7.3003   0.9654   0.1274   0.6488   0.1744   1.3283   0.1867   88.704   12.585  128.032   9.1334 -39.32755 15.55009 
1 1 1    9   19    8 o  271.640   5.2085   5.9384   0.2274   6.1851   0.3214   5.6912   0.3217  277.019   7.2191  265.690   7.5348 11.32828 10.43493 
1 1 1    9   19    9 o  139.300   7.0632   1.5701   0.1576   1.7333   0.2215   1.4026   0.2243  145.986   9.4923  131.022   10.747 14.96390 14.33906 
1 1 1    9   19   10 o   37.331   15.203   0.0494   0.1435   0.0393   0.1717   0.0726   0.2609   39.535   16.420   48.867   20.264 -9.332352 26.08161 
1 1 1    9   19   11 o   44.793   15.367   0.1588   0.1334   0.2912   0.1856   0.0173   0.1919   57.922   18.022   39.760   16.979 18.16229 24.76051 
1 1 1    9   19   12 o   55.269   13.962   0.2736   0.1240   0.2150   0.1705   0.3396   0.1808   50.053   17.358   60.534   17.562 -10.48156 24.69261 
1 1 1    9   19   13 f   79.731   10.780   0.5576   0.1346   0.5971   0.1936   0.5206   0.1872   79.016   15.800   73.239   16.321 5.776581 22.71606 
1 1 1    9   19   14 o   34.538   14.567   0.0693   0.1384   0.0341   0.1942   0.1055   0.1972   36.245   16.220   39.653   17.076 -3.407871 23.55195 
1 1 1    9   19   15 o   30.277   13.481   0.0270   0.1324  -0.0452   0.1884   0.0974   0.1860   31.102   14.640   36.501   16.131 -5.399065 21.78337 
1 1 1    9   19   16 o   39.816   18.294   0.3254   0.2677   0.6652   0.4653   0.1572   0.3273   41.704   20.443   35.373   17.299 6.330956 26.78022 
1 1 1    9   20    0 o  194.594   14.542   3.1017   0.4489   3.1017   0.4489   3.1017   0.4489  194.594   14.542  194.594   14.542 0.000000 0.000000 
1 1 1    9   20    1 o  562.246   5.6616   25.414   0.5115   24.821   0.6750   26.213   0.7840  555.532   7.5615  570.820   8.5466 -15.28796 11.41144 
1 1 1    9   20    2 o  363.413   4.8190   10.616   0.2814   11.051   0.4068   10.216   0.3898  370.711   6.8282  356.432   6.8049 14.27982 9.640055 
1 1 1    9   20    3 o  500.720   4.1245   20.152   0.3319   20.304   0.4721   20.004   0.4667  502.516   5.8457  498.790   5.8222 3.726379 8.250463 
1 1 1    9   20    4 o  325.082   5.1398   8.4963   0.2685   8.5702   0.3657   8.4100   0.3954  326.409   6.9727  323.309   7.6110 3.100464 10.32215 
1 1 1    9   20    5 o  256.911   5.4349   5.3077   0.2244   5.3775   0.3102   5.2311   0.3249  258.501   7.4683  254.932   7.9310 3.569672 10.89388 
1 1 1    9   20    6 o  418.736   4.7514   14.100   0.3197   14.151   0.4332   14.039   0.4738  419.353   6.4287  417.620   7.0599 1.732147 9.548321 
1 1 1    9   20    7 o  164.840   5.8734   2.1870   0.1556   2.1639   0.2195   2.2103   0.2205  163.608   8.3783  165.365   8.3249 -1.756973 11.81102 
1 1 1    9   20    8 o  174.254   6.1267   2.4463   0.1716   2.4714   0.2406   2.4204   0.2447  174.921   8.5583  172.855   8.8400 2.065674 12.30409 
1 1 1    9   20    9 o  137.499   7.2666   1.5317   0.1600   1.6795   0.2247   1.3797   0.2279  143.526   9.7997  129.759   11.033 13.76649 14.75698 
1 1 1    9   20   10 o  114.323   9.4728   1.0724   0.1725   1.2397   0.2405   0.8955   0.2474  122.104   12.432  102.579   15.491 19.52431 19.86262 
1 1 1    9   20   11 o   71.433   11.864   0.4355   0.1314   0.3618   0.1888   0.5047   0.1830   63.425   17.798   75.630   15.578 -12.20569 23.65288 
1 1 1    9   20   12 o   85.327   10.562   0.6226   0.1417   0.5448   0.1984   0.7035   0.2025   76.511   16.615   88.411   14.774 -11.89964 22.23380 
1 1 1    9   20   13 o   55.157   14.281   0.2916   0.1276   0.3262   0.1784   0.2553   0.1825   56.371   17.689   50.654   17.931 5.716793 25.18795 
1 1 1    9   20   14 o   31.379   13.630   0.0331   0.1278  -0.1000   0.1803   0.1675   0.1812   30.045   14.197   42.152   17.116 -12.10682 22.23726 
1 1 1    9   20   15 o   32.666   14.180   0.0691   0.1382  -0.2069   0.1889   0.3866   0.2026   26.519   13.005   52.561   18.862 -26.04157 22.91043 
1 1 1    9   21    0 o  154.319   11.727   1.9505   0.2869   1.9505   0.2869   1.9505   0.2869  154.319   11.727  154.319   11.727 0.000000 0.000000 
1 1 1    9   21    1 o  521.739   4.6428   21.881   0.3893   21.909   0.5540   21.854   0.5471  521.961   6.6047  521.304   6.5305 0.6574097 9.288167 
1 1 1    9   21    2 o  368.806   4.9322   10.934   0.2923   10.665   0.4183   11.192   0.4087  364.124   7.1484  373.041   6.8172 -8.917542 9.877930 
1 1 1    9   21    3 o  515.847   4.3587   21.390   0.3613   21.067   0.5106   21.715   0.5113  511.813   6.2084  519.635   6.1236 -7.822205 8.720232 
1 1 1    9   21    4 o  340.044   5.1247   9.2974   0.2800   8.8441   0.4500   9.5838   0.3577  331.449   8.4491  345.171   6.4493 -13.72177 10.62924 
1 1 1    9   21    5 o  542.176   5.0227   23.639   0.4376   23.902   0.6782   23.451   0.5728  544.868   7.7459  539.851   6.6027 5.016968 10.17813 
1 1 1    9   21    6 o  449.317   4.9400   16.239   0.3567   16.707   0.5459   15.890   0.4712  455.434   7.4587  444.276   6.5998 11.15854 9.959412 
1 1 1    9   21    7 o  154.269   6.5376   1.9172   0.1621   1.8480   0.2397   1.9754   0.2199  150.880   9.9438  156.187   8.7987 -5.306213 13.27773 
1 1 1    9   21    8 o  192.646   6.2021   2.9918   0.1920   3.0091   0.2793   2.9763   0.2644  192.850   9.0133  191.859   8.5744 0.9905701 12.44028 
1 1 1    9   21    9 o   49.964   14.678   0.2099   0.1256   0.2681   0.1968   0.1698   0.1632   57.235   18.645   47.939   16.959 9.295765 25.20377 
1 1 1    9   21   10 o  115.227   9.0669   1.0904   0.1665   1.2746   0.2393   0.9173   0.2319  123.606   12.206  103.947   14.260 19.65977 18.77034 
1 1 1    9   21   11 f  121.235   7.9479   1.2100   0.1540   1.1360   0.2338   1.2667   0.2047  115.264   12.839  122.998   10.453 -7.733887 16.55645 
1 1 1    9   21   12 o   36.487   14.538   0.0800   0.1281   0.1037   0.2006   0.0637   0.1665   43.041   17.800   38.438   16.082 4.602810 23.98917 
1 1 1    9   21   13 o   61.891   14.476   0.3712   0.1414   0.3367   0.2052   0.4025   0.1951   55.848   19.059   61.369   18.359 -5.520844 26.46317 
1 1 1    9   21   14 o   41.848   16.031   0.1737   0.1508   0.3083   0.2413   0.0874   0.1932   50.283   19.977   38.145   16.662 12.13829 26.01336 
1 1 1    9   21   15 o   45.075   16.750   0.2638   0.1619   0.2675   0.2462   0.2610   0.2148   43.051   18.806   43.232   18.188 -0.1809196 26.16263 
1 1 1    9   22    0 f  253.028   10.600   5.1825   0.4293   5.1825   0.4293   5.1825   0.4293  253.028   10.600  253.028   10.600 0.000000 0.000000 
1 1 1    9   22    1 o  171.069   5.9637   2.3533   0.1639   2.1373   0.2320   2.5688   0.2317  162.703   8.9070  178.669   8.0700 -15.96628 12.01916 
1 1 1    9   22    2 o  577.012   5.3499   26.771   0.4961   27.842   0.7251   25.828   0.6802  588.229   7.6706  566.566   7.4706 21.66254 10.70743 
1 1 1    9   22    3 o  403.446   4.4161   13.085   0.2863   12.806   0.4048   13.365   0.4050  399.005   6.3139  407.623   6.1823 -8.617279 8.836621 
1 1 1    9   22    4 o  289.619   4.8131   6.7448   0.2240   6.9069   0.3298   6.6059   0.3052  292.953   7.0049  286.522   6.6294 6.430389 9.644549 
1 1 1    9   22    5 o  307.595   5.0076   7.6102   0.2475   7.6895   0.3561   7.5360   0.3443  309.026   7.1712  305.941   7.0028 3.085632 10.02326 
1 1 1    9   22    6 o   17.408   8.5768  -0.1838   0.0853  -0.0730   0.1256  -0.2786   0.1162   28.229   12.802   19.578   9.7115 8.650923 16.06860 
1 1 1    9   22    7 o   84.227   9.1241   0.5801   0.1215   0.6233   0.1708   0.5358   0.1730   86.693   12.628   79.973   13.968 6.720207 18.82993 
1 1 1    9   22    8 o  122.666   7.7069   1.2211   0.1511   1.3997   0.2134   1.0411   0.2141  130.903   10.224  112.384   12.045 18.51942 15.79936 
1 1 1    9   22    9 o  334.595   5.5889   9.0381   0.3005   8.7669   0.4087   9.3572   0.4434  328.827   7.7347  339.558   8.1250 -10.73148 11.21795 
1 1 1    9   22   10 o   49.919   14.354   0.2155   0.1213   0.3793   0.1831   0.0874   0.1619   65.238   17.214   41.095   16.354 24.14231 23.74363 
1 1 1    9   22   11 o  101.044   8.4160   0.8481   0.1354   0.7373   0.1874   0.9693   0.1959   92.097   13.022  106.549   11.633 -14.45205 17.46127 
1 1 1    9   22   12 o   40.419   14.869   0.1333   0.1270   0.2602   0.1851   0.0206   0.1745   52.178   18.086   36.397   15.867 15.78146 24.05984 
1 1 1    9   22   13 o   23.694   11.405  -0.1523   0.1281  -0.0603   0.1854  -0.2364   0.1773   32.677   15.089   26.571   12.937 6.106125 19.87604 
1 1 1    9   22   14 o   62.939   15.485   0.4213   0.1556   0.4546   0.2265   0.3916   0.2140   59.392   20.023   55.716   19.442 3.675419 27.90890 
1 1 1    9   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   23    0 o  893.362   9.2895   64.285   1.3333   64.285   1.3333   64.285   1.3333  893.362   9.2895  893.362   9.2895 0.000000 0.000000 
1 1 1    9   23    1 o  576.622   4.9019   26.734   0.4542   28.073   0.6771   25.638   0.6125  590.659   7.1333  564.511   6.7517 26.14783 9.821901 
1 1 1    9   23    2 o  340.350   5.1180   9.3150   0.2799   9.5381   0.4082   9.1169   0.3846  344.253   7.3793  336.586   7.1100 7.667175 10.24728 
1 1 1    9   23    3 o   82.691   7.3033   0.5547   0.0961   0.6490   0.1361   0.4611   0.1356   89.213   9.6468   74.701   11.676 14.51233 15.14582 
1 1 1    9   23    4 o  475.266   4.5607   18.165   0.3483   18.249   0.5136   18.093   0.4740  476.125   6.7123  474.154   6.2207 1.971588 9.151660 
1 1 1    9   23    5 o  361.113   5.1300   10.492   0.2977   10.503   0.4297   10.481   0.4128  361.047   7.4064  360.707   7.1217 0.3392639 10.27486 
1 1 1    9   23    6 o  140.835   6.3884   1.5980   0.1446   1.6564   0.2015   1.5360   0.2075  142.945   8.8168  137.542   9.4466 5.403793 12.92181 
1 1 1    9   23    7 o  117.735   7.5523   1.1239   0.1421   1.0407   0.2007   1.2075   0.2013  112.644   11.238  121.579   10.403 -8.935654 15.31443 
1 1 1    9   23    8 o   35.440   13.426   0.0751   0.1051   0.2489   0.1470  -0.1063   0.1502   54.255   15.860   29.798   13.696 24.45678 20.95503 
1 1 1    9   23    9 o   93.777   9.0051   0.7236   0.1340   0.7592   0.1896   0.6880   0.1896   95.009   12.736   90.116   13.506 4.892883 18.56350 
1 1 1    9   23   10 o   34.393   13.722   0.0581   0.1143  -0.0285   0.1668   0.1348   0.1569   34.659   15.298   43.798   16.447 -9.138420 22.46196 
1 1 1    9   23   11 o  100.073   8.8112   0.8386   0.1403   0.9208   0.1995   0.7584   0.1972  103.006   12.297   92.580   13.664 10.42584 18.38328 
1 1 1    9   23   12 o   34.587   14.345   0.0571   0.1308  -0.0661   0.1866   0.1760   0.1834   33.390   15.317   45.646   17.626 -12.25560 23.35161 
1 1 1    9   23   13 o   66.611   13.376   0.4226   0.1382   0.5767   0.2049   0.2940   0.1872   74.150   17.481   52.357   18.188 21.79238 25.22660 
1 1 1    9   23   14 o   31.369   13.873   0.0303   0.1378  -0.0712   0.1964   0.1288   0.1935   31.432   14.842   39.148   16.887 -7.716648 22.48213 
1 1 1    9   24    0 o  192.101   11.115   3.0066   0.3405   3.0066   0.3405   3.0066   0.3405  192.101   11.115  192.101   11.115 0.000000 0.000000 
1 1 1    9   24    1 o  182.375   5.6528   2.6755   0.1657   2.6810   0.2430   2.6707   0.2265  182.443   8.2885  182.122   7.7375 0.3212433 11.33881 
1 1 1    9   24    2 o  234.621   5.5954   4.4283   0.2110   4.8209   0.3145   4.1072   0.2845  244.646   7.9997  225.823   7.8384 18.82379 11.19977 
1 1 1    9   24    3 o  104.061   6.3571   0.8748   0.1058   0.9392   0.1488   0.8089   0.1505  107.597   8.6768   99.693   9.5096 7.903564 12.87317 
1 1 1    9   24    4 o   80.607   8.4222   0.5296   0.1075   0.4375   0.1565   0.6119   0.1479   72.235   13.986   86.330   10.904 -14.09514 17.73407 
1 1 1    9   24    5 o  140.641   6.4676   1.5934   0.1462   1.7041   0.2157   1.4995   0.1988  144.948   9.3106  135.951   9.1509 8.996857 13.05474 
1 1 1    9   24    6 o  121.693   6.7003   1.1978   0.1305   1.3751   0.1847   1.0210   0.1844  130.112   8.8888  111.776   10.387 18.33582 13.67112 
1 1 1    9   24    7 o  187.206   6.4283   2.8285   0.1934   2.8359   0.2781   2.8215   0.2691  187.010   9.2532  186.583   8.9757 0.4272461 12.89130 
1 1 1    9   24    8 o  101.416   8.0220   0.8397   0.1297   1.0193   0.1809   0.6496   0.1860  111.291   10.227   87.720   13.639 23.57029 17.04745 
1 1 1    9   24    9 o  130.213   7.0085   1.3817   0.1461   1.3228   0.2018   1.4466   0.2119  126.484   10.008  132.290   10.041 -5.805977 14.17728 
1 1 1    9   24   10 o   59.585   12.770   0.3116   0.1186   0.3766   0.1662   0.2440   0.1693   64.420   16.098   52.690   17.300 11.73011 23.63090 
1 1 1    9   24   11 o   74.429   11.739   0.4855   0.1357   0.5811   0.1930   0.3918   0.1910   79.175   15.723   63.597   17.920 15.57846 23.83960 
1 1 1    9   24   12 o   29.477   13.168  -0.0205   0.1274  -0.1474   0.1747   0.1236   0.1861   29.279   13.877   42.216   17.269 -12.93690 22.15335 
1 1 1    9   24   13 o   36.392   14.481   0.1010   0.1270  -0.1026   0.1730   0.3387   0.1869   29.827   14.036   55.375   18.177 -25.54746 22.96545 
1 1 1    9   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   25    0 o   28.791   19.465  -0.1216   0.2645  -0.1216   0.2645  -0.1216   0.2645   28.791   19.465   28.791   19.465 0.000000 0.000000 
1 1 1    9   25    1 o  503.165   5.2488   20.367   0.4244   21.006   0.6146   19.785   0.5868  510.676   7.4888  495.621   7.3676 15.05536 10.50546 
1 1 1    9   25    2 o  222.888   6.1340   3.9988   0.2197   4.1541   0.3229   3.8650   0.2998  226.954   8.8544  218.946   8.5203 8.008453 12.28802 
1 1 1    9   25    3 o  276.339   4.6587   6.1428   0.2069   6.2186   0.2908   6.0650   0.2944  277.887   6.5110  274.417   6.6763 3.469452 9.325617 
1 1 1    9   25    4 o  215.190   5.1689   3.7269   0.1787   3.5025   0.2597   3.9288   0.2464  208.394   7.7554  220.796   6.9437 -12.40193 10.40969 
1 1 1    9   25    5 o   89.257   8.5342   0.6495   0.1209   0.5562   0.1767   0.7315   0.1658   81.492   14.001   94.333   11.152 -12.84142 17.89984 
1 1 1    9   25    6 o  162.430   6.3155   2.1282   0.1649   2.4137   0.2272   1.8107   0.2396  172.753   8.1834  149.049   10.061 23.70313 12.96918 
1 1 1    9   25    7 o   89.486   8.7774   0.6561   0.1246   0.8577   0.1791   0.4671   0.1734  101.902   11.118   73.864   15.121 28.03812 18.76832 
1 1 1    9   25    8 o  150.203   6.5596   1.8278   0.1583   1.6846   0.2196   1.9828   0.2285  143.227   9.5973  155.574   9.1796 -12.34691 13.28058 
1 1 1    9   25    9 o   41.086   14.221   0.1330   0.1144   0.0286   0.1588   0.2458   0.1650   36.928   15.592   53.256   17.046 -16.32845 23.10139 
1 1 1    9   25   10 o   68.087   11.193   0.4000   0.1182   0.4304   0.1649   0.3679   0.1696   68.849   15.298   63.089   16.529 5.759918 22.52199 
1 1 1    9   25   11 o   74.274   11.579   0.4850   0.1337   0.5073   0.1838   0.4599   0.1949   73.287   16.049   68.699   17.578 4.587700 23.80264 
1 1 1    9   25   12 o   43.487   16.006   0.1682   0.1472   0.1601   0.2091   0.1761   0.2072   45.155   18.366   46.001   18.433 -0.8465080 26.02149 
1 1 1    9   25   13 o   47.798   15.806   0.2391   0.1412   0.1660   0.2021   0.3088   0.1974   42.958   17.825   51.924   18.622 -8.965706 25.77825 
1 1 1    9   26    0 o  413.183   9.2990   13.803   0.6167   13.803   0.6167   13.803   0.6167  413.183   9.2990  413.183   9.2990 0.000000 0.000000 
1 1 1    9   26    1 o  313.078   5.1119   7.8869   0.2572   8.0856   0.3742   7.7089   0.3541  316.756   7.3508  309.318   7.1236 7.438232 10.23622 
1 1 1    9   26    2 o  497.091   5.0696   19.884   0.4050   20.123   0.5874   19.667   0.5591  499.668   7.3156  494.032   7.0420 5.636322 10.15422 
1 1 1    9   26    3 o  114.370   6.0761   1.0565   0.1113   1.1672   0.1578   0.9470   0.1569  119.982   8.2335  107.889   9.1379 12.09258 12.30001 
1 1 1    9   26    4 o  122.628   6.1957   1.2149   0.1217   1.3347   0.1726   1.0965   0.1716  128.262   8.4212  116.073   9.2777 12.18910 12.52968 
1 1 1    9   26    5 f  273.887   5.2461   6.0431   0.2309   5.9887   0.3319   6.0940   0.3214  272.266   7.5868  274.708   7.2803 -2.442413 10.51489 
1 1 1    9   26    6 o  111.636   7.6042   1.0131   0.1356   0.8222   0.1815   1.2542   0.2040   99.705   11.543  123.700   10.357 -23.99453 15.50813 
1 1 1    9   26    7 o  149.402   6.7010   1.8071   0.1609   1.6299   0.2243   1.9949   0.2309  140.912   9.9683  156.185   9.2417 -15.27287 13.59323 
1 1 1    9   26    8 o   82.230   9.3876   0.5613   0.1218   0.5971   0.1725   0.5256   0.1721   83.583   13.287   77.969   14.260 5.614449 19.49075 
1 1 1    9   26    9 o  102.368   8.3203   0.8666   0.1357   1.0553   0.1916   0.6767   0.1922  112.008   10.778   88.054   14.054 23.95351 17.71124 
1 1 1    9   26   10 o   51.951   14.073   0.2444   0.1204   0.2221   0.1654   0.2696   0.1756   50.031   17.110   54.098   17.611 -4.066528 24.55403 
1 1 1    9   26   11 o   94.841   9.4767   0.7670   0.1425   0.9009   0.2007   0.6308   0.2024  100.686   12.686   81.788   15.969 18.89715 20.39488 
1 1 1    9   26   12 o   56.219   15.135   0.3103   0.1398   0.2873   0.1964   0.3340   0.1990   52.668   18.605   56.107   18.769 -3.439037 26.42723 
1 1 1    9   27    0 o   52.367   25.520   0.3381   0.2528   0.3381   0.2528   0.3381   0.2528   52.367   25.520   52.367   25.520 0.000000 0.000000 
1 1 1    9   27    1 o   36.689   12.041   0.1047   0.0820   0.1519   0.1439   0.0820   0.0998   45.611   15.940   35.735   13.178 9.876133 20.68215 
1 1 1    9   27    2 o  173.086   6.1919   2.4139   0.1722   2.2627   0.2531   2.5443   0.2351  167.005   9.4686  177.510   8.2403 -10.50511 12.55216 
1 1 1    9   27    3 o  211.378   4.9408   3.5973   0.1678   3.8622   0.2462   3.3674   0.2294  218.803   7.0028  204.309   6.9859 14.49438 9.891524 
1 1 1    9   27    4 o  369.722   5.3441   11.014   0.3175   11.354   0.4531   10.685   0.4451  374.892   7.5202  363.642   7.6170 11.25027 10.70385 
1 1 1    9   27    5 o  220.753   5.5607   3.9302   0.1973   3.7003   0.2764   4.1690   0.2817  213.765   8.0449  226.971   7.7224 -13.20537 11.15152 
1 1 1    9   27    6 o   57.446   13.129   0.2827   0.1186   0.3665   0.1600   0.1806   0.1766   65.075   15.517   49.327   17.618 15.74738 23.47755 
1 1 1    9   27    7 o  147.841   7.0853   1.7746   0.1683   1.7440   0.2298   1.8100   0.2472  145.533   9.8867  148.067   10.457 -2.533585 14.39077 
1 1 1    9   27    8 o   40.841   13.893   0.1335   0.1090   0.0563   0.1550   0.2091   0.1534   38.254   15.717   49.763   16.474 -11.50875 22.76852 
1 1 1    9   27    9 o   61.644   12.587   0.3335   0.1205   0.1777   0.1678   0.4993   0.1731   47.130   17.129   74.688   14.943 -27.55790 22.73120 
1 1 1    9   27   10 o   72.628   11.688   0.4607   0.1318   0.4503   0.1830   0.4719   0.1900   69.169   16.660   70.680   16.944 -1.510712 23.76234 
1 1 1    9   27   11 o   49.383   14.979   0.2288   0.1292   0.0831   0.1774   0.3934   0.1886   39.893   16.639   62.837   17.846 -22.94381 24.39918 
1 1 1    9   27   12 o   40.797   15.482   0.1469   0.1399   0.0635   0.1964   0.2328   0.1992   38.562   16.821   48.107   18.426 -9.545532 24.94902 
1 1 1    9   28    0 o  173.777   11.622   2.4891   0.3212   2.4891   0.3212   2.4891   0.3212  173.777   11.622  173.777   11.622 0.000000 0.000000 
1 1 1    9   28    1 o  133.816   6.3095   1.4437   0.1357   1.3066   0.2013   1.5579   0.1837  126.596   9.9758  138.591   8.2849 -11.99509 12.96751 
1 1 1    9   28    2 o  100.456   7.8327   0.8203   0.1254   0.7755   0.1899   0.8550   0.1671   96.777   12.505  102.145   10.320 -5.367630 16.21353 
1 1 1    9   28    3 o  152.655   5.2212   1.8778   0.1281   2.0561   0.1822   1.7035   0.1801  159.547   7.1059  144.944   7.7606 14.60252 10.52243 
1 1 1    9   28    4 o   70.617   8.4059   0.4097   0.0935   0.3557   0.1295   0.4687   0.1352   64.783   12.890   74.920   11.607 -10.13686 17.34562 
1 1 1    9   28    5 f  133.322   6.5908   1.4377   0.1412   1.5079   0.2051   1.3744   0.1947  135.752   9.4617  129.587   9.4128 6.165390 13.34638 
1 1 1    9   28    6 o   62.446   11.927   0.3319   0.1153   0.2191   0.1575   0.4623   0.1694   51.351   16.675   73.095   14.924 -21.74402 22.37787 
1 1 1    9   28    7 o   76.283   9.6898   0.4856   0.1161   0.4139   0.1642   0.5573   0.1642   68.575   15.291   80.662   13.117 -12.08735 20.14595 
1 1 1    9   28    8 o   55.591   13.129   0.2717   0.1154   0.2190   0.1632   0.3245   0.1633   50.636   16.997   59.951   16.450 -9.315086 23.65319 
1 1 1    9   28    9 o   72.961   10.622   0.4552   0.1209   0.4760   0.1682   0.4330   0.1738   72.687   14.902   68.722   16.034 3.964905 21.88945 
1 1 1    9   28   10 o   59.173   14.020   0.3198   0.1313   0.4398   0.1884   0.2065   0.1830   67.844   17.244   48.930   17.875 18.91434 24.83676 
1 1 1    9   28   11 o   58.008   14.640   0.3206   0.1365   0.4744   0.1941   0.1700   0.1920   68.735   17.518   45.440   17.894 23.29467 25.04170 
1 1 1    9   29    0 o   52.964   24.237   0.3479   0.2249   0.3479   0.2249   0.3479   0.2249   52.964   24.237   52.964   24.237 0.000000 0.000000 
1 1 1    9   29    1 o   94.520   7.2711   0.7263   0.1096   0.6875   0.1629   0.7584   0.1482   91.171   11.363   96.172   9.7199 -5.001175 14.95318 
1 1 1    9   29    2 o  173.815   5.9816   2.4379   0.1671   2.1700   0.2383   2.6970   0.2344  163.281   9.1169  182.517   7.9901 -19.23538 12.12274 
1 1 1    9   29    3 f  144.775   5.8271   1.6918   0.1356   1.8525   0.2011   1.5579   0.1835  150.921   8.3254  138.369   8.2916 12.55228 11.75002 
1 1 1    9   29    4 o   32.771   12.455   0.0637   0.0906  -0.0247   0.1319   0.1425   0.1246   31.349   13.728   43.122   14.846 -11.77330 20.22052 
1 1 1    9   29    5 o  170.191   6.2309   2.3442   0.1704   2.3394   0.2453   2.3487   0.2369  169.106   9.0613  169.552   8.7233 -0.4453735 12.57789 
1 1 1    9   29    6 o   85.558   9.2261   0.6063   0.1248   0.6636   0.1732   0.5442   0.1801   88.509   12.527   79.250   14.684 9.259491 19.30127 
1 1 1    9   29    7 o   55.015   13.405   0.2652   0.1174   0.2345   0.1693   0.2938   0.1630   52.361   17.306   57.438   16.675 -5.076599 24.03205 
1 1 1    9   29    8 o  106.223   7.7790   0.9304   0.1319   1.0786   0.1885   0.7885   0.1845  113.278   10.476   95.929   12.247 17.34976 16.11643 
1 1 1    9   29    9 o   46.043   14.390   0.1869   0.1182   0.3507   0.1690   0.0300   0.1654   61.433   16.686   36.968   15.772 24.46480 22.96084 
1 1 1    9   29   10 o   61.614   13.016   0.3434   0.1248   0.6423   0.1792   0.0618   0.1740   84.403   13.682   38.803   16.349 45.59977 21.31913 
1 1 1    9   30    0 o   61.442   24.409   0.4472   0.2326   0.4472   0.2326   0.4472   0.2326   61.442   24.409   61.442   24.409 0.000000 0.000000 
1 1 1    9   30    1 o  173.766   6.1430   2.4390   0.1715   2.3441   0.2289   2.5603   0.2590  169.970   8.3820  177.249   9.1241 -7.278519 12.38982 
1 1 1    9   30    2 o   86.573   9.9789   0.6188   0.1363   0.4314   0.1775   0.8878   0.2126   70.615   16.014  103.030   13.143 -32.41433 20.71707 
1 1 1    9   30    3 o   35.558   11.705   0.0998   0.0775   0.1373   0.1087   0.0611   0.1105   41.646   13.871   34.647   13.596 6.999580 19.42309 
1 1 1    9   30    4 o   80.883   8.0711   0.5372   0.1035   0.4887   0.1491   0.5823   0.1438   75.915   12.669   83.519   10.980 -7.603058 16.76513 
1 1 1    9   30    5 o   72.725   10.047   0.4420   0.1143   0.5060   0.1662   0.3847   0.1574   76.652   14.010   66.320   15.105 10.33175 20.60152 
1 1 1    9   30    6 o  134.055   7.6461   1.4706   0.1640   1.6962   0.2309   1.2407   0.2331  143.062   10.108  121.420   12.107 21.64172 15.77211 
1 1 1    9   30    7 o   63.231   11.351   0.3430   0.1111   0.3827   0.1579   0.3040   0.1563   65.504   15.282   58.234   16.144 7.269444 22.23038 
1 1 1    9   30    8 o   87.630   9.7750   0.6455   0.1353   0.7315   0.1881   0.5533   0.1948   91.823   13.117   78.247   16.033 13.57613 20.71523 
1 1 1    9   30    9 o   73.207   11.286   0.4645   0.1285   0.4545   0.1813   0.4746   0.1822   69.792   16.434   71.465   16.234 -1.673210 23.10061 
1 1 1    9   30   10 o   56.567   25.933   0.1709   0.5338   0.1709   0.5338   0.0000   0.0000   56.567   25.933  ?   ?  0.000000 25.93250 
1 1 1    9   31    0 o   43.793   24.792   0.2498   0.2688   0.2498   0.2688   0.2498   0.2688   43.793   24.792   43.793   24.792 0.000000 0.000000 
1 1 1    9   31    1 o   32.235   12.072   0.0653   0.0844   0.1544   0.1377   0.0117   0.1068   44.908   15.599   30.377   12.806 14.53094 20.18175 
1 1 1    9   31    2 o   37.941   13.490   0.1048   0.1034   0.0729   0.1616   0.1269   0.1346   40.433   16.252   42.262   15.344 -1.829479 22.35102 
1 1 1    9   31    3 o  198.737   5.7396   3.1939   0.1833   3.2746   0.2446   3.0906   0.2768  200.756   7.5832  194.645   8.8489 6.111053 11.65368 
1 1 1    9   31    4 o  103.577   7.5101   0.8770   0.1242   0.9702   0.1860   0.8020   0.1668  108.008   10.861   98.140   10.750 9.868195 15.28147 
1 1 1    9   31    5 o   61.970   11.806   0.3287   0.1133   0.3770   0.1640   0.2847   0.1566   65.300   15.800   56.895   16.298 8.404938 22.69920 
1 1 1    9   31    6 o   65.572   11.383   0.3671   0.1156   0.5284   0.1636   0.2063   0.1634   78.175   13.512   49.877   17.004 28.29816 21.71878 
1 1 1    9   31    7 o   77.124   9.7403   0.4996   0.1180   0.7463   0.1719   0.2794   0.1624   93.706   11.666   55.868   16.755 37.83791 20.41643 
1 1 1    9   31    8 o   35.902   13.882   0.0814   0.1138   0.0561   0.1575   0.1091   0.1647   37.903   15.732   41.873   16.548 -3.969826 22.83320 
1 1 1    9   31    9 o   70.692   27.891   0.5780   0.4672   0.5780   0.4672   0.0000   0.0000   70.692   27.891  ?   ?  0.000000 27.89119 
1 1 1    9   32    0 o   76.669   24.738   0.6579   0.2692   0.6579   0.2692   0.6579   0.2692   76.669   24.738   76.669   24.738 0.000000 0.000000 
1 1 1    9   32    1 o  173.333   6.9393   2.4366   0.1933   2.3132   0.3067   2.5179   0.2490  167.182   11.486  175.480   8.8569 -8.297226 14.50401 
1 1 1    9   32    2 o   46.182   13.461   0.1815   0.1060   0.2585   0.1698   0.1323   0.1358   55.043   17.255   42.692   15.425 12.35112 23.14429 
1 1 1    9   32    3 o   92.281   7.5901   0.6972   0.1116   0.7352   0.1565   0.6580   0.1591   93.992   10.540   88.583   11.445 5.409592 15.55890 
1 1 1    9   32    4 o   84.646   8.3250   0.5904   0.1118   0.6786   0.1659   0.5171   0.1512   89.757   11.788   77.940   12.498 11.81657 17.18043 
1 1 1    9   32    5 o   84.070   9.4032   0.5875   0.1249   0.7309   0.1870   0.4721   0.1678   92.635   12.911   73.489   14.718 19.14563 19.57815 
1 1 1    9   32    6 o   39.806   13.717   0.1253   0.1064   0.2865   0.1560  -0.0148   0.1454   56.704   16.270   33.037   14.442 23.66765 21.75498 
1 1 1    9   32    7 o   49.777   13.567   0.2193   0.1115   0.3188   0.1564   0.1165   0.1590   59.266   16.033   42.224   16.382 17.04181 22.92230 
1 1 1    9   32    8 o   58.459   26.020   0.1501   0.4925   0.1501   0.4925   0.0000   0.0000   58.459   26.020  ?   ?  0.000000 26.01960 
1 1 1    9   33    0 o  133.020   15.174   1.5664   0.3135   1.5664   0.3135   1.5664   0.3135  133.020   15.174  133.020   15.174 0.000000 0.000000 
1 1 1    9   33    1 o  243.844   6.8283   4.8237   0.2676   4.7680   0.3725   4.8830   0.3846  241.308   9.6048  244.105   9.8054 -2.796829 13.72578 
1 1 1    9   33    2 o   45.013   14.017   0.1697   0.1123   0.0721   0.1752   0.2377   0.1462   41.383   16.822   52.617   15.926 -11.23335 23.16471 
1 1 1    9   33    3 o   87.286   7.8707   0.6256   0.1092   0.6387   0.1493   0.6105   0.1601   87.379   10.870   85.020   12.059 2.359184 16.23456 
1 1 1    9   33    4 o   54.475   12.012   0.2559   0.1023   0.2138   0.1496   0.2929   0.1403   50.287   16.244   57.734   14.990 -7.446686 22.10398 
1 1 1    9   33    5 o   85.674   9.6440   0.6121   0.1305   0.5279   0.1826   0.6999   0.1865   77.448   15.213   90.328   13.241 -12.87926 20.16838 
1 1 1    9   33    6 o   57.735   12.868   0.2925   0.1163   0.1355   0.1576   0.4805   0.1725   43.656   16.467   73.458   15.113 -29.80161 22.35126 
1 1 1    9   33    7 o   67.165   28.458   0.3775   0.5318   0.3775   0.5318   0.0000   0.0000   67.165   28.458  ?   ?  0.000000 28.45781 
1 1 1    9   34    0 o   24.120   15.460   0.0232   0.1355   0.0232   0.1355   0.0232   0.1355   24.120   15.460   24.120   15.460 0.000000 0.000000 
1 1 1    9   34    1 o   66.154   10.427   0.3681   0.1072   0.2668   0.1728   0.4315   0.1366   55.664   17.400   71.153   12.400 -15.48986 21.36609 
1 1 1    9   34    2 f  148.269   7.6390   1.7947   0.1814   1.5921   0.2495   2.0219   0.2642  138.312   11.324  156.293   10.582 -17.98061 15.49852 
1 1 1    9   34    3 o  112.255   7.2380   1.0298   0.1299   1.1748   0.1735   0.8450   0.1959  119.362   9.1145   99.957   12.464 19.40524 15.44066 
1 1 1    9   34    4 o   81.590   9.1098   0.5535   0.1174   0.5340   0.1710   0.5708   0.1614   78.373   14.099   81.632   12.721 -3.259514 18.98965 
1 1 1    9   34    5 o   42.026   16.278   0.1133   0.1568   0.3173   0.2205  -0.0952   0.2229   59.464   19.754   37.194   16.939 22.27009 26.02185 
1 1 1    9   35    0 o  116.777   9.4076   1.1546   0.1739   1.1546   0.1739   1.1546   0.1739  116.777   9.4076  116.777   9.4076 0.000000 0.000000 
1 1 1    9   35    1 o   63.166   10.518   0.3376   0.1030   0.3024   0.1592   0.3630   0.1351   58.470   16.317   64.666   13.443 -6.196182 21.14196 
1 1 1    9   35    2 o   44.131   17.048   0.1237   0.1716   0.1125   0.2249   0.1392   0.2653   47.111   19.092   51.047   20.718 -3.935947 28.17284 
1 1 1    9   35    3 o   46.983   20.933  -0.0392   0.3196   0.0009   0.4476  -0.0810   0.4566   55.707   24.799   53.932   24.437 1.775246 34.81651 
1 1 1   10    1    0 o  306.196   5.1545   7.5402   0.2535   7.5402   0.2535   7.5402   0.2535  306.196   5.1545  306.196   5.1545 0.000000 0.000000 
1 1 1   10    1    1 f  604.959   3.8646   29.408   0.3757   29.198   0.5453   29.598   0.5184  602.770   5.6291  606.884   5.3155 -4.113647 7.742200 
1 1 1   10    1    2 o  579.821   4.0025   27.015   0.3729   27.468   0.5288   26.568   0.5260  584.631   5.6289  574.968   5.6930 9.662476 8.005863 
1 1 1   10    1    3 o  810.326   3.9686   52.766   0.5168   52.389   0.7291   53.146   0.7326  807.381   5.6197  813.196   5.6060 -5.814514 7.937761 
1 1 1   10    1    4 o  464.599   3.4810   17.346   0.2599   17.356   0.3671   17.336   0.3680  464.706   4.9153  464.428   4.9313 0.2785339 6.962578 
1 1 1   10    1    5 o  405.128   3.7422   13.191   0.2436   12.891   0.3257   13.573   0.3670  400.443   5.0621  410.877   5.5585 -10.43411 7.518106 
1 1 1   10    1    6 o  893.103   4.7928   64.129   0.6879   64.087   0.9146   64.183   1.0436  892.604   6.3764  893.121   7.2716 -0.5169678 9.671376 
1 1 1   10    1    7 o  533.669   4.4043   22.895   0.3777   22.702   0.4955   23.164   0.5835  531.307   5.8037  536.603   6.7670 -5.295715 8.914859 
1 1 1   10    1    8 o  523.056   4.1867   21.992   0.3519   21.622   0.4755   22.440   0.5232  518.538   5.7068  528.220   6.1639 -9.681946 8.400099 
1 1 1   10    1    9 o  322.726   4.4822   8.3729   0.2325   8.5288   0.3182   8.1944   0.3404  325.645   6.0803  319.168   6.6369 6.476990 9.001069 
1 1 1   10    1   10 o  146.699   5.9972   1.7311   0.1414   1.9592   0.1915   1.4577   0.2096  156.014   7.6378  134.138   9.7925 21.87547 12.41888 
1 1 1   10    1   11 o  265.359   5.3516   5.6645   0.2282   5.8038   0.3411   5.5517   0.3071  268.412   7.9075  262.569   7.2774 5.843353 10.74660 
1 1 1   10    1   12 o  495.585   4.9591   19.764   0.3949   19.111   0.5638   20.394   0.5534  486.911   7.2057  503.065   6.8453 -16.15350 9.938801 
1 1 1   10    1   13 o  117.298   8.5099   1.1198   0.1593   0.7258   0.2165   1.5848   0.2352   92.831   15.029  139.222   10.594 -46.39056 18.38750 
1 1 1   10    1   14 o  187.437   7.8021   2.8586   0.2350   2.8997   0.3430   2.8222   0.3226  187.109   11.462  184.843   10.910 2.266281 15.82443 
1 1 1   10    1   15 o   85.723   11.568   0.6314   0.1553   0.4417   0.2271   0.7980   0.2128   67.865   19.676   94.977   14.396 -27.11237 24.38027 
1 1 1   10    1   16 o   59.367   14.655   0.3448   0.1390   0.2570   0.1882   0.4501   0.2061   50.085   18.151   64.424   18.766 -14.33873 26.10763 
1 1 1   10    1   17 o   50.450   16.074   0.3184   0.1468   0.1431   0.2003   0.5219   0.2158   37.419   16.627   59.071   19.540 -21.65156 25.65719 
1 1 1   10    1   18 o   45.069   16.770   0.3873   0.1624   0.4142   0.2369   0.3634   0.2229   38.575   17.527   37.593   17.051 0.9818153 24.45288 
1 1 1   10    1   19 o   26.750   12.732   0.1593   0.1502   0.1300   0.2052   0.1931   0.2204   25.355   12.631   26.289   13.096 -0.9343929 18.19497 
1 1 1   10    2    0 o  153.102   4.9297   1.8894   0.1210   1.8894   0.1210   1.8894   0.1210  153.102   4.9297  153.102   4.9297 0.000000 0.000000 
1 1 1   10    2    1 o  569.838   3.5754   26.093   0.3274   25.993   0.4863   26.175   0.4428  568.728   5.3211  570.718   4.8279 -1.990112 7.184871 
1 1 1   10    2    2 o  884.552   4.5478   62.876   0.6465   63.431   1.0744   62.562   0.8094  888.337   7.5260  882.302   5.7084 6.035522 9.445943 
1 1 1   10    2    3 o  503.844   4.0201   20.400   0.3255   19.792   0.4865   20.893   0.4380  496.234   6.1005  509.867   5.3453 -13.63318 8.111002 
1 1 1   10    2    4 o  345.394   4.0074   9.5875   0.2224   9.6668   0.3351   9.5250   0.2974  346.773   6.0126  344.237   5.3764 2.535889 8.065758 
1 1 1   10    2    5 o   98.286   4.3578   0.7765   0.0688   0.6831   0.0975   0.8695   0.0972   91.919   6.6428  103.822   5.8507 -11.90254 8.851999 
1 1 1   10    2    6 o  276.944   4.1208   6.1654   0.1834   6.1116   0.2680   6.2128   0.2515  275.661   6.0491  277.952   5.6314 -2.290497 8.264661 
1 1 1   10    2    7 o  361.569   4.2801   10.509   0.2487   10.675   0.3604   10.359   0.3436  364.316   6.1555  358.893   5.9580 5.423279 8.566633 
1 1 1   10    2    8 o  422.856   4.1068   14.373   0.2791   14.213   0.3876   14.545   0.4021  420.419   5.7371  425.283   5.8839 -4.864288 8.217934 
1 1 1   10    2    9 o  240.876   4.8342   4.6648   0.1871   4.7383   0.2646   4.5913   0.2647  242.695   6.7836  238.896   6.8950 3.798996 9.672513 
1 1 1   10    2   10 o  163.021   6.3446   2.1380   0.1662   2.2752   0.2348   2.0004   0.2353  167.847   8.7366  157.295   9.3500 10.55214 12.79654 
1 1 1   10    2   11 o   99.614   8.0165   0.8046   0.1272   1.1072   0.1989   0.5951   0.1655  116.613   10.736   84.891   12.509 31.72224 16.48451 
1 1 1   10    2   12 o  236.769   5.5151   4.5132   0.2098   4.6084   0.2997   4.4217   0.2939  239.018   7.8038  234.126   7.8106 4.891800 11.04103 
1 1 1   10    2   13 o   81.595   11.451   0.5529   0.1460   0.4496   0.1947   0.6858   0.2208   72.245   17.043   89.898   15.863 -17.65288 23.28321 
1 1 1   10    2   14 o  155.279   8.8690   1.9766   0.2204   2.2641   0.3061   1.6673   0.3175  165.083   11.614  140.339   14.279 24.74432 18.40560 
1 1 1   10    2   15 o  130.406   9.3094   1.4225   0.1938   1.6399   0.2945   1.2565   0.2574  137.164   13.539  119.889   13.600 17.27468 19.19002 
1 1 1   10    2   16 o   94.183   10.149   0.7835   0.1512   0.8943   0.2170   0.6790   0.2108   96.551   14.426   81.821   16.599 14.73054 21.99144 
1 1 1   10    2   17 o   62.999   15.705   0.4748   0.1584   0.5949   0.2304   0.3669   0.2182   61.630   20.179   47.928   19.013 13.70156 27.72528 
1 1 1   10    2   18 o   28.010   13.178   0.0682   0.1523   0.2701   0.2287  -0.0926   0.2042   34.028   16.052   25.534   12.701 8.494568 20.46882 
1 1 1   10    2   19 o   23.461   11.506   0.0527   0.1479   0.0078   0.2067   0.0999   0.2118   23.279   11.745   24.628   12.353 -1.348688 17.04476 
1 1 1   10    3    0 o  1233.82   6.1668  122.341   1.2226  122.341   1.2226  122.341   1.2226  1233.82   6.1668  1233.82   6.1668 0.000000 0.000000 
1 1 1   10    3    1 f  1492.54   4.4683  179.016   1.0717  179.302   1.5182  178.733   1.5131  1493.64   6.3252  1491.26   6.3140 2.373169 8.937220 
1 1 1   10    3    2 o  797.947   3.7993   51.166   0.4872   51.114   0.6895   51.217   0.6885  797.497   5.3801  798.307   5.3665 -0.8099365 7.599004 
1 1 1   10    3    3 o  1250.15   4.7208  125.605   0.9484  125.944   1.4293  125.338   1.2676  1251.64   7.1061  1248.70   6.3173 2.942627 9.508107 
1 1 1   10    3    4 o  361.152   4.0246   10.483   0.2336   10.407   0.3482   10.545   0.3149  359.789   6.0228  362.179   5.4111 -2.390656 8.096514 
1 1 1   10    3    5 o  178.111   4.0663   2.5499   0.1164   2.3354   0.1667   2.7541   0.1626  170.414   6.0860  185.074   5.4671 -14.66025 8.180986 
1 1 1   10    3    6 o  469.706   3.9214   17.734   0.2960   18.013   0.4184   17.454   0.4187  473.305   5.5016  465.890   5.5931 7.415039 7.845388 
1 1 1   10    3    7 o  263.443   4.1744   5.5788   0.1767   5.3691   0.2499   5.7885   0.2500  258.386   6.0184  268.296   5.7973 -9.910461 8.356448 
1 1 1   10    3    8 o  669.300   4.0847   36.008   0.4393   35.181   0.6172   36.857   0.6255  661.441   5.8065  677.011   5.7494 -15.56976 8.171340 
1 1 1   10    3    9 o  138.513   5.6174   1.5428   0.1250   1.7453   0.1813   1.3590   0.1727  147.068   7.6961  129.671   8.3325 17.39749 11.34290 
1 1 1   10    3   10 o  163.663   6.3769   2.1550   0.1677   2.5150   0.2379   1.7993   0.2365  176.724   8.3775  149.086   9.9264 27.63840 12.98913 
1 1 1   10    3   11 o  462.160   4.8661   17.180   0.3614   16.699   0.5204   17.628   0.5023  455.372   7.1118  467.936   6.6792 -12.56366 9.756478 
1 1 1   10    3   12 o  305.095   5.2525   7.4931   0.2575   7.5280   0.3671   7.4592   0.3613  305.513   7.4778  304.127   7.3933 1.386505 10.51558 
1 1 1   10    3   13 o   59.900   15.069   0.3074   0.1449   0.1695   0.1954   0.4758   0.2160   49.931   18.434   74.075   18.263 -24.14409 25.94954 
1 1 1   10    3   14 o  206.142   7.1748   3.4550   0.2377   3.2803   0.3490   3.6060   0.3246  199.040   10.953  209.613   9.6359 -10.57283 14.58852 
1 1 1   10    3   15 o  111.162   10.092   1.0451   0.1783   1.2146   0.2721   0.9174   0.2361  116.712   14.842  101.169   14.975 15.54357 21.08375 
1 1 1   10    3   16 o   36.733   14.850   0.0978   0.1357   0.0990   0.2024   0.0968   0.1830   40.290   17.326   39.226   16.660 1.064178 24.03638 
1 1 1   10    3   17 o   45.543   16.635   0.2828   0.1585   0.1822   0.2247   0.3826   0.2236   38.400   17.295   47.809   19.154 -9.408169 25.80641 
1 1 1   10    3   18 o   28.724   13.339   0.0918   0.1479  -0.1415   0.2198   0.2849   0.2000   25.164   12.617   35.352   16.079 -10.18777 20.43768 
1 1 1   10    3   19 o   31.440   14.194   0.2988   0.1524   0.2431   0.2364   0.3383   0.1994   26.234   13.143   29.267   14.122 -3.032768 19.29183 
1 1 1   10    4    0 o  851.101   5.1447   58.216   0.7036   58.216   0.7036   58.216   0.7036  851.101   5.1447  851.101   5.1447 0.000000 0.000000 
1 1 1   10    4    1 o  605.689   3.4946   29.480   0.3401   29.806   0.4834   29.159   0.4787  609.007   4.9394  602.359   4.9453 6.647278 6.989555 
1 1 1   10    4    2 o  716.760   3.9504   41.285   0.4550   41.767   0.6447   40.807   0.6423  720.880   5.5655  712.541   5.6090 8.338196 7.901568 
1 1 1   10    4    3 o  173.794   4.1380   2.4274   0.1156   2.2939   0.1619   2.5661   0.1650  168.924   5.9657  178.669   5.7459 -9.744888 8.282842 
1 1 1   10    4    4 o  729.286   3.8598   42.747   0.4523   42.647   0.6697   42.830   0.6134  728.316   5.7224  729.907   5.2294 -1.591309 7.751955 
1 1 1   10    4    5 o  632.531   4.2452   32.161   0.4315   31.937   0.6451   32.343   0.5805  630.149   6.3701  634.203   5.6961 -4.053711 8.545379 
1 1 1   10    4    6 o  460.074   4.1426   17.014   0.3063   17.176   0.4569   16.883   0.4127  462.135   6.1524  458.213   5.6052 3.922028 8.322922 
1 1 1   10    4    7 o  356.537   4.5260   10.219   0.2593   10.406   0.3891   10.069   0.3478  359.679   6.7326  353.854   6.1161 5.824280 9.095876 
1 1 1   10    4    8 o  282.957   4.2132   6.4358   0.1916   6.5247   0.2723   6.3487   0.2695  284.847   5.9497  280.979   5.9694 3.867493 8.428123 
1 1 1   10    4    9 o  716.737   4.2699   41.296   0.4918   40.934   0.6965   41.656   0.6945  713.419   6.0753  719.688   6.0053 -6.268311 8.542477 
1 1 1   10    4   10 o  408.045   4.7936   13.388   0.3143   13.328   0.4478   13.447   0.4413  406.969   6.8469  408.787   6.7184 -1.817841 9.592520 
1 1 1   10    4   11 o  162.730   6.3072   2.1316   0.1649   1.7126   0.2432   2.4886   0.2245  145.257   10.488  175.736   7.9480 -30.47952 13.15966 
1 1 1   10    4   12 o   54.275   13.684   0.2491   0.1193   0.2132   0.1669   0.2865   0.1706   52.081   17.183   58.532   17.079 -6.451336 24.22651 
1 1 1   10    4   13 o  186.331   6.5680   2.8051   0.1967   2.9736   0.2833   2.6484   0.2732  191.338   9.2147  180.281   9.4633 11.05716 13.20852 
1 1 1   10    4   14 o   62.505   14.793   0.3430   0.1463   0.4468   0.2024   0.2295   0.2116   70.553   17.844   53.796   19.279 16.75623 26.26973 
1 1 1   10    4   15 o   43.971   15.636   0.1610   0.1389   0.2951   0.2044   0.0460   0.1894   56.135   19.022   39.570   16.881 16.56550 25.43217 
1 1 1   10    4   16 o   58.116   14.417   0.3376   0.1340   0.4185   0.1957   0.2661   0.1839   60.971   18.419   49.566   17.945 11.40508 25.71531 
1 1 1   10    4   17 o   39.967   15.431   0.2046   0.1405   0.3522   0.1992   0.0583   0.1982   46.921   18.300   33.010   15.367 13.91068 23.89670 
1 1 1   10    4   18 o   32.252   14.275   0.1726   0.1462  -0.0547   0.2042   0.4122   0.2096   26.002   12.894   39.748   17.357 -13.74664 21.62238 
1 1 1   10    4   19 o   22.937   11.279   0.0529   0.1452  -0.0775   0.2052   0.1835   0.2054   21.699   11.028   25.362   12.635 -3.663034 16.77146 
1 1 1   10    5    0 o  728.280   5.5277   42.631   0.6468   42.631   0.6468   42.631   0.6468  728.280   5.5277  728.280   5.5277 0.000000 0.000000 
1 1 1   10    5    1 o  646.922   3.5360   33.631   0.3676   33.538   0.5189   33.725   0.5208  645.985   4.9989  647.780   5.0032 -1.794617 7.072513 
1 1 1   10    5    2 o  307.196   3.6619   7.5837   0.1808   7.5072   0.2544   7.6618   0.2569  305.616   5.1799  308.747   5.1784 -3.130157 7.324436 
1 1 1   10    5    3 o  845.825   4.0021   57.499   0.5440   57.534   0.7459   57.459   0.7951  845.986   5.4863  845.404   5.8524 0.5819092 8.021883 
1 1 1   10    5    4 o  616.417   3.8610   30.540   0.3825   31.062   0.5430   30.026   0.5388  621.566   5.4364  611.108   5.4862 10.45795 7.723557 
1 1 1   10    5    5 f  285.071   3.7472   6.5318   0.1717   6.6758   0.2441   6.3909   0.2414  288.150   5.2720  281.932   5.3289 6.217316 7.496078 
1 1 1   10    5    6 o  489.162   4.1826   19.233   0.3288   19.270   0.4653   19.197   0.4647  489.527   5.9144  488.604   5.9182 0.9225769 8.366928 
1 1 1   10    5    7 o  299.094   4.6152   7.1912   0.2218   7.0573   0.3282   7.3039   0.3010  296.211   6.8939  301.371   6.2154 -5.159515 9.282089 
1 1 1   10    5    8 o   80.798   7.0183   0.5291   0.0902   0.5258   0.1324   0.5319   0.1233   80.112   10.539   80.700   9.7004 -0.5881042 14.32406 
1 1 1   10    5    9 o  519.601   4.5000   21.705   0.3757   21.965   0.5477   21.473   0.5164  522.558   6.5225  516.698   6.2195 5.859375 9.012500 
1 1 1   10    5   10 o  558.293   5.0028   25.065   0.4488   25.368   0.6351   24.763   0.6344  561.423   7.0391  554.682   7.1175 6.740723 10.01035 
1 1 1   10    5   11 o  310.903   5.4158   7.7775   0.2706   7.7699   0.4066   7.7835   0.3625  310.478   8.1495  310.852   7.2568 -0.3744507 10.91215 
1 1 1   10    5   12 o  138.724   7.0686   1.5561   0.1571   1.3325   0.2237   1.7735   0.2206  127.733   11.005  147.792   9.3346 -20.05845 14.43099 
1 1 1   10    5   13 o  107.885   8.6574   0.9508   0.1488   0.9580   0.2151   0.9441   0.2062  107.299   12.722  106.641   12.252 0.6586151 17.66233 
1 1 1   10    5   14 f  279.946   6.4638   6.3660   0.2908   6.4456   0.4049   6.2812   0.4178  280.275   8.9906  276.405   9.4071 3.869934 13.01246 
1 1 1   10    5   15 f   54.915   15.069   0.2795   0.1370   0.3917   0.2026   0.1849   0.1859   63.319   18.652   47.478   17.891 15.84068 25.84609 
1 1 1   10    5   16 o   58.349   14.262   0.3427   0.1326   0.5237   0.1972   0.1933   0.1791   68.827   17.724   44.008   17.300 24.81873 24.76749 
1 1 1   10    5   17 o   37.707   15.583   0.1828   0.1535   0.3524   0.2282   0.0424   0.2076   44.461   18.728   32.408   15.289 12.05285 24.17600 
1 1 1   10    5   18 f   22.357   11.082  -0.1211   0.1503  -0.1371   0.2294  -0.1090   0.1989   25.358   12.738   24.805   12.370 0.5529270 17.75624 
1 1 1   10    5   19 o   27.903   13.114   0.2351   0.1501   0.1402   0.2151   0.3252   0.2097   24.154   12.160   27.371   13.478 -3.216522 18.15233 
1 1 1   10    6    0 o  148.137   5.1960   1.7701   0.1233   1.7701   0.1233   1.7701   0.1233  148.137   5.1960  148.137   5.1960 0.000000 0.000000 
1 1 1   10    6    1 o  406.576   3.7319   13.285   0.2438   13.510   0.3459   13.062   0.3438  409.973   5.2499  403.114   5.3071 6.859009 7.465020 
1 1 1   10    6    2 o  549.631   3.8230   24.279   0.3377   24.372   0.4766   24.184   0.4785  550.628   5.3857  548.494   5.4289 2.133667 7.647150 
1 1 1   10    6    3 o  113.146   4.3128   1.0290   0.0784   1.0732   0.1105   0.9842   0.1113  115.374   5.9795  110.452   6.2978 4.921677 8.684267 
1 1 1   10    6    4 o  626.643   4.2636   31.565   0.4293   32.147   0.6124   31.001   0.6021  632.274   6.0276  620.898   6.0341 11.37665 8.528945 
1 1 1   10    6    5 o  199.201   4.1051   3.1895   0.1314   3.1239   0.1843   3.2574   0.1874  197.104   5.8194  201.272   5.7939 -4.168488 8.211864 
1 1 1   10    6    6 o  249.139   4.1380   4.9891   0.1657   5.0154   0.2363   4.9637   0.2324  249.747   5.8871  248.460   5.8198 1.287399 8.278118 
1 1 1   10    6    7 o  621.682   4.1865   31.065   0.4182   31.174   0.5860   30.953   0.5971  622.661   5.8563  620.432   5.9892 2.228210 8.376609 
1 1 1   10    6    8 o  722.300   4.8255   41.941   0.5601   40.745   0.8336   42.925   0.7562  711.693   7.2890  730.579   6.4414 -18.88574 9.727346 
1 1 1   10    6    9 o  177.128   5.2091   2.5227   0.1483   2.7538   0.2190   2.3272   0.2015  184.997   7.3674  170.066   7.3713 14.93007 10.42184 
1 1 1   10    6   10 o  132.330   6.5610   1.4091   0.1395   1.5441   0.2012   1.2841   0.1936  138.131   9.1161  125.847   9.6478 12.28465 13.27335 
1 1 1   10    6   11 o  304.632   5.4231   7.4675   0.2655   7.0956   0.4010   7.7578   0.3543  296.643   8.4110  310.334   7.1036 -13.69113 11.00940 
1 1 1   10    6   12 o  250.279   5.8370   5.0470   0.2348   4.8076   0.3418   5.2609   0.3230  243.855   8.7212  255.239   7.8757 -11.38409 11.75098 
1 1 1   10    6   13 o  143.303   7.5222   1.6685   0.1726   1.4757   0.2396   1.8765   0.2489  133.810   11.249  151.285   10.298 -17.47450 15.25062 
1 1 1   10    6   14 o  112.513   9.2673   1.0482   0.1661   1.0961   0.2399   1.0042   0.2301  113.283   13.439  108.338   13.512 4.944366 19.05772 
1 1 1   10    6   15 o   26.759   12.378  -0.0798   0.1255   0.1982   0.1943  -0.2789   0.1644   48.373   18.276   24.910   12.199 23.46315 21.97352 
1 1 1   10    6   16 o   67.906   13.781   0.4591   0.1452   0.2744   0.2014   0.6592   0.2097   48.698   18.554   77.585   17.263 -28.88735 25.34343 
1 1 1   10    6   17 o   50.017   17.186   0.3717   0.1669   0.3609   0.2487   0.3805   0.2252   43.152   18.874   45.298   18.807 -2.146210 26.64395 
1 1 1   10    6   18 o   36.294   15.272   0.2548   0.1515   0.0645   0.2178   0.4330   0.2108   28.438   13.950   40.159   17.474 -11.72036 22.35945 
1 1 1   10    6   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    0 o   28.339   12.334   0.0925   0.0582   0.0925   0.0582   0.0925   0.0582   28.339   12.334   28.339   12.334 0.000000 0.000000 
1 1 1   10    7    1 o  407.229   3.4975   13.328   0.2289   13.356   0.3233   13.299   0.3241  407.624   4.9357  406.747   4.9578 0.8765564 6.995790 
1 1 1   10    7    2 o  588.656   3.5891   27.849   0.3395   27.756   0.4780   27.944   0.4823  587.601   5.0621  589.582   5.0907 -1.980774 7.179182 
1 1 1   10    7    3 o  267.391   4.1089   5.7468   0.1766   5.8302   0.2555   5.6707   0.2443  269.270   5.9043  265.569   5.7237 3.701660 8.223261 
1 1 1   10    7    4 o  257.028   3.9974   5.3099   0.1651   5.2097   0.2326   5.4118   0.2344  254.547   5.6858  259.438   5.6229 -4.890778 7.996562 
1 1 1   10    7    5 o  364.546   3.9612   10.681   0.2321   10.620   0.3278   10.743   0.3286  363.444   5.6117  365.534   5.5942 -2.089874 7.923810 
1 1 1   10    7    6 o  550.958   4.0844   24.399   0.3616   23.928   0.5099   24.875   0.5129  545.519   5.8168  556.222   5.7382 -10.70270 8.170856 
1 1 1   10    7    7 o  280.409   4.3362   6.3202   0.1954   6.3613   0.2717   6.2761   0.2812  281.270   6.0106  279.373   6.2642 1.897614 8.681461 
1 1 1   10    7    8 o  448.479   4.7934   16.169   0.3455   15.834   0.4874   16.507   0.4897  443.690   6.8363  453.035   6.7261 -9.344574 9.590424 
1 1 1   10    7    9 o  326.256   5.0633   8.5586   0.2655   8.3880   0.3740   8.7317   0.3768  322.874   7.2090  329.427   7.1181 -6.553345 10.13095 
1 1 1   10    7   10 o  575.764   4.9509   26.660   0.4581   26.805   0.6471   26.514   0.6485  577.079   6.9781  573.925   7.0318 3.154114 9.906583 
1 1 1   10    7   11 o  164.220   6.6526   2.1720   0.1756   2.3690   0.2695   2.0267   0.2314  170.986   9.8491  158.207   9.1411 12.77824 13.43742 
1 1 1   10    7   12 o  164.992   6.9394   2.1966   0.1840   2.2118   0.2757   2.1844   0.2471  164.794   10.464  163.975   9.4158 0.8197632 14.07671 
1 1 1   10    7   13 o  277.511   6.5945   6.2322   0.2941   5.7931   0.4185   6.6606   0.4134  266.427   9.7744  286.019   8.9935 -19.59262 13.28237 
1 1 1   10    7   14 f  127.452   8.4418   1.3389   0.1719   1.2006   0.2500   1.4630   0.2368  118.432   13.370  131.983   11.273 -13.55070 17.48819 
1 1 1   10    7   15 o  109.574   8.8548   1.0155   0.1546   1.0820   0.2273   0.9583   0.2109  109.983   13.117  103.575   12.954 6.408699 18.43529 
1 1 1   10    7   16 o   22.169   10.857  -0.1926   0.1303  -0.1502   0.1821  -0.2371   0.1865   28.308   13.618   26.484   12.974 1.824030 18.80928 
1 1 1   10    7   17 o   53.534   17.028   0.4174   0.1648   0.6310   0.2349   0.2101   0.2314   58.283   20.365   37.278   17.084 21.00562 26.58147 
1 1 1   10    7   18 o   26.314   12.500   0.0423   0.1434  -0.0751   0.2094   0.1459   0.1968   25.456   12.694   30.054   14.379 -4.598269 19.18027 
1 1 1   10    8    0 o   58.936   7.7885   0.2936   0.0702   0.2936   0.0702   0.2936   0.0702   58.936   7.7885   58.936   7.7885 0.000000 0.000000 
1 1 1   10    8    1 o  274.748   3.6362   6.0669   0.1605   6.2807   0.2355   5.8814   0.2194  279.509   5.2441  270.483   5.0476 9.025574 7.278630 
1 1 1   10    8    2 o  195.919   3.7806   3.0850   0.1190   3.1087   0.1701   3.0623   0.1667  196.641   5.3817  195.167   5.3136 1.473190 7.562877 
1 1 1   10    8    3 o  636.046   3.8449   32.515   0.3930   32.192   0.5525   32.847   0.5591  632.781   5.4333  639.181   5.4433 -6.400452 7.690929 
1 1 1   10    8    4 o  457.619   3.8977   16.831   0.2866   16.320   0.4011   17.365   0.4098  450.549   5.5399  464.745   5.4866 -14.19577 7.797017 
1 1 1   10    8    5 o  474.777   3.9914   18.117   0.3045   18.128   0.4316   18.107   0.4297  474.841   5.6567  474.569   5.6345 0.2726440 7.984091 
1 1 1   10    8    6 o  409.963   3.9257   13.508   0.2586   13.871   0.3687   13.157   0.3629  415.365   5.5235  404.541   5.5821 10.82401 7.852948 
1 1 1   10    8    7 o  661.878   4.2593   35.212   0.4530   35.284   0.6363   35.138   0.6452  662.439   5.9771  661.062   6.0734 1.376465 8.521231 
1 1 1   10    8    8 o  288.594   4.5694   6.6951   0.2119   6.5017   0.3014   6.8841   0.2980  284.323   6.5967  292.576   6.3382 -8.252930 9.148245 
1 1 1   10    8    9 o  474.047   5.0322   18.069   0.3833   18.167   0.5094   17.941   0.5821  475.201   6.6709  472.146   7.6718 3.054840 10.16646 
1 1 1   10    8   10 o  263.407   5.4517   5.5812   0.2308   5.3959   0.3242   5.7717   0.3286  258.843   7.7937  267.716   7.6373 -8.873413 10.91195 
1 1 1   10    8   11 o   73.772   11.894   0.4517   0.1362   0.6827   0.1976   0.2427   0.1880   90.640   14.019   55.517   18.231 35.12269 22.99773 
1 1 1   10    8   12 o  214.280   6.5077   3.7046   0.2241   3.8367   0.3342   3.5966   0.3021  217.549   9.5584  210.753   8.9195 6.796021 13.07363 
1 1 1   10    8   13 o   40.526   15.549   0.0984   0.1420   0.1095   0.2274   0.0913   0.1819   47.873   19.266   43.333   17.306 4.539925 25.89736 
1 1 1   10    8   14 o   44.063   15.564   0.1546   0.1374   0.1093   0.2155   0.1856   0.1784   45.771   18.635   48.505   17.659 -2.734528 25.67269 
1 1 1   10    8   15 o   39.714   15.020   0.1252   0.1313   0.2092   0.1935   0.0534   0.1788   48.207   18.232   38.138   16.340 10.06908 24.48257 
1 1 1   10    8   16 o   34.430   14.527   0.0849   0.1377  -0.0703   0.1926   0.2470   0.1969   31.125   14.697   45.557   18.064 -14.43174 23.28693 
1 1 1   10    8   17 o   39.842   16.379   0.2460   0.1685   0.3160   0.2351   0.1722   0.2416   40.589   18.025   35.568   16.690 5.020779 24.56570 
1 1 1   10    8   18 o   30.669   13.832   0.1552   0.1443   0.2018   0.2097   0.1132   0.1989   31.131   14.880   28.885   13.979 2.245638 20.41582 
1 1 1   10    9    0 o  205.155   5.4680   3.3902   0.1800   3.3902   0.1800   3.3902   0.1800  205.155   5.4680  205.155   5.4680 0.000000 0.000000 
1 1 1   10    9    1 o  236.521   3.8691   4.4962   0.1471   4.5640   0.2080   4.4285   0.2079  238.264   5.4333  234.700   5.5126 3.563843 7.740121 
1 1 1   10    9    2 o  642.675   4.0846   33.197   0.4218   33.174   0.6152   33.218   0.5796  642.335   5.9595  642.785   5.6109 -0.4498901 8.185277 
1 1 1   10    9    3 o  806.922   4.1798   52.334   0.5420   52.140   0.7637   52.532   0.7694  805.289   5.9011  808.310   5.9232 -3.021301 8.361038 
1 1 1   10    9    4 o  492.342   3.7906   19.482   0.2999   19.478   0.4248   19.485   0.4234  492.230   5.3709  492.323   5.3519 -0.9274292E-01 7.582206 
1 1 1   10    9    5 o  168.878   4.4569   2.2924   0.1210   2.2775   0.1734   2.3065   0.1688  168.297   6.4098  169.369   6.2036 -1.072357 8.920185 
1 1 1   10    9    6 o  384.955   4.0123   11.910   0.2482   12.244   0.3536   11.587   0.3485  390.250   5.6383  379.629   5.7126 10.62073 8.026434 
1 1 1   10    9    7 f  231.962   4.6811   4.3251   0.1745   4.1134   0.2394   4.5650   0.2548  226.166   6.5874  238.256   6.6560 -12.08989 9.364656 
1 1 1   10    9    8 o  363.639   4.6200   10.630   0.2700   10.332   0.3754   10.950   0.3886  358.412   6.5169  368.978   6.5538 -10.56567 9.242448 
1 1 1   10    9    9 f  669.163   4.5161   36.000   0.4856   35.574   0.6690   36.475   0.7061  665.011   6.2597  673.339   6.5258 -8.328003 9.042690 
1 1 1   10    9   10 f  163.087   6.3792   2.1406   0.1672   1.9562   0.2345   2.3314   0.2385  155.469   9.4288  169.850   8.7668 -14.38104 12.87471 
1 1 1   10    9   11 o  238.618   6.2137   4.5861   0.2383   4.8222   0.3385   4.3542   0.3354  244.411   8.6186  232.201   8.9894 12.20978 12.45356 
1 1 1   10    9   12 o  273.792   6.2754   6.0491   0.2761   6.3128   0.4304   5.8647   0.3599  278.892   9.6028  269.147   8.3221 9.744843 12.70713 
1 1 1   10    9   13 f  166.322   7.5029   2.2476   0.2005   1.9571   0.2759   2.5729   0.2920  153.768   11.243  176.800   10.322 -23.03183 15.26274 
1 1 1   10    9   14 o  134.560   8.2443   1.4962   0.1774   1.4377   0.2645   1.5440   0.2392  129.362   12.895  135.209   11.107 -5.847733 17.01930 
1 1 1   10    9   15 o   68.917   12.968   0.4378   0.1383   0.3983   0.2041   0.4713   0.1881   61.488   18.862   68.401   17.148 -6.913128 25.49160 
1 1 1   10    9   16 o   48.393   15.948   0.2714   0.1438   0.1993   0.2097   0.3355   0.1977   42.147   17.863   50.475   18.555 -8.327724 25.75648 
1 1 1   10    9   17 o   71.285   15.718   0.6563   0.1752   0.5096   0.2552   0.7872   0.2410   47.153   19.830   66.105   20.531 -18.95210 28.54413 
1 1 1   10    9   18 o   25.136   12.152   0.0156   0.1493   0.0069   0.2282   0.0221   0.1975   26.634   13.277   26.413   13.021 0.2206593 18.59614 
1 1 1   10   10    0 f  508.238   5.0556   20.767   0.4128   20.767   0.4128   20.767   0.4128  508.238   5.0556  508.238   5.0556 0.000000 0.000000 
1 1 1   10   10    1 o  967.033   4.1123   75.161   0.6391   75.367   0.9203   74.969   0.8881  968.204   5.9150  965.663   5.7229 2.541138 8.230344 
1 1 1   10   10    2 o  128.313   4.2587   1.3233   0.0878   1.2878   0.1232   1.3599   0.1252  126.561   6.0591  130.055   5.9890 -3.493065 8.519406 
1 1 1   10   10    3 o  852.519   3.9125   58.412   0.5360   59.282   0.7650   57.574   0.7512  858.725   5.5437  846.270   5.5239 12.45526 7.825989 
1 1 1   10   10    4 o  378.235   4.1598   11.498   0.2528   11.839   0.3630   11.178   0.3524  383.734   5.8861  372.868   5.8812 10.86563 8.320754 
1 1 1   10   10    5 o  345.063   3.9446   9.5696   0.2187   9.4626   0.3094   9.6764   0.3093  343.084   5.6118  346.939   5.5472 -3.855133 7.890764 
1 1 1   10   10    6 o  231.450   4.2512   4.3056   0.1581   4.3226   0.2230   4.2884   0.2242  231.872   5.9846  230.950   6.0419 0.9214935 8.504077 
1 1 1   10   10    7 o  1148.65   4.8761  106.062   0.9001  106.758   1.2755  105.371   1.2702  1152.14   6.8893  1144.63   6.9056 7.507813 9.754523 
1 1 1   10   10    8 o  408.793   4.8356   13.435   0.3177   13.840   0.4623   13.072   0.4373  414.789   6.9349  403.133   6.7499 11.65649 9.677476 
1 1 1   10   10    9 f  270.491   4.9221   5.8832   0.2139   6.0479   0.3060   5.7257   0.2992  274.149   6.9465  266.745   6.9806 7.403809 9.847952 
1 1 1   10   10   10 o  328.371   5.1259   8.6739   0.2705   8.9037   0.3794   8.4363   0.3858  332.516   7.0994  323.638   7.4176 8.878204 10.26753 
1 1 1   10   10   11 o  404.863   5.5757   13.199   0.3628   13.822   0.5206   12.611   0.5058  413.873   7.8270  395.300   7.9623 18.57269 11.16513 
1 1 1   10   10   12 o  133.487   8.0719   1.4483   0.1723   1.4879   0.2455   1.4099   0.2420  134.531   11.466  130.895   11.624 3.636749 16.32763 
1 1 1   10   10   13 o   83.114   11.383   0.5804   0.1480   0.5792   0.2232   0.5813   0.1978   80.800   17.682   81.714   15.633 -0.9143829 23.60192 
1 1 1   10   10   14 o   58.474   14.175   0.3078   0.1318   0.2888   0.2023   0.3218   0.1738   56.271   18.926   58.926   17.248 -2.655216 25.60627 
1 1 1   10   10   15 o   65.410   13.617   0.4053   0.1385   0.3398   0.2025   0.4629   0.1898   56.192   18.933   66.783   17.480 -10.59041 25.76876 
1 1 1   10   10   16 o   44.990   15.426   0.2349   0.1344   0.0131   0.1803   0.5130   0.2018   32.434   14.943   62.494   18.667 -30.06019 23.91105 
1 1 1   10   10   17 o   47.932   16.534   0.3516   0.1546   0.1462   0.2191   0.5553   0.2181   34.061   15.954   53.608   19.524 -19.54645 25.21372 
1 1 1   10   10   18 o   30.378   13.850   0.1745   0.1495   0.3704   0.2141  -0.0119   0.2089   34.631   16.071   25.517   12.717 9.114267 20.49393 
1 1 1   10   11    0 o  695.344   5.1870   38.866   0.5795   38.866   0.5795   38.866   0.5795  695.344   5.1870  695.344   5.1870 0.000000 0.000000 
1 1 1   10   11    1 o  399.009   3.5959   12.795   0.2306   12.465   0.3228   13.139   0.3295  393.787   5.1007  404.294   5.0712 -10.50739 7.192673 
1 1 1   10   11    2 o  482.742   3.6855   18.729   0.2859   18.674   0.4034   18.784   0.4053  481.986   5.2078  483.401   5.2174 -1.414520 7.371780 
1 1 1   10   11    3 o  392.995   4.0761   12.413   0.2574   12.319   0.3656   12.505   0.3625  391.460   5.8111  394.397   5.7203 -2.936859 8.154207 
1 1 1   10   11    4 o  137.429   4.4674   1.5180   0.0987   1.5494   0.1409   1.4878   0.1382  138.822   6.3149  136.032   6.3227 2.789810 8.936112 
1 1 1   10   11    5 o  623.135   3.9863   31.207   0.3992   30.945   0.5627   31.473   0.5664  620.434   5.6434  625.700   5.6330 -5.265808 7.973597 
1 1 1   10   11    6 o  300.793   4.2777   7.2721   0.2068   7.5415   0.3005   7.0297   0.2850  306.264   6.1052  295.694   5.9972 10.57092 8.558045 
1 1 1   10   11    7 o  304.049   4.6259   7.4311   0.2260   7.5636   0.3263   7.3090   0.3133  306.677   6.6219  301.478   6.4676 5.199829 9.256367 
1 1 1   10   11    8 o  409.553   4.8631   13.485   0.3201   13.296   0.4586   13.665   0.4469  406.535   7.0202  412.165   6.7468 -5.629761 9.736660 
1 1 1   10   11    9 o  557.811   4.8022   25.020   0.4305   23.965   0.6176   26.017   0.6003  545.684   7.0429  568.623   6.5697 -22.93896 9.631392 
1 1 1   10   11   10 o  192.954   6.0810   2.9969   0.1886   3.3581   0.2673   2.6393   0.2660  204.107   8.1506  180.638   9.1934 23.46870 12.28621 
1 1 1   10   11   11 o  209.257   6.5452   3.5302   0.2201   3.4178   0.3101   3.6444   0.3125  205.534   9.3875  212.272   9.1605 -6.738403 13.11644 
1 1 1   10   11   12 o   80.486   10.958   0.5383   0.1380   0.7205   0.2022   0.3793   0.1889   92.482   14.048   66.138   17.503 26.34377 22.44333 
1 1 1   10   11   13 o   88.969   10.066   0.6593   0.1414   0.4310   0.1986   0.8941   0.2014   69.337   17.746  102.910   12.428 -33.57359 21.66537 
1 1 1   10   11   14 o   54.443   14.398   0.2700   0.1279   0.0598   0.1848   0.4632   0.1772   40.033   16.858   70.765   15.963 -30.73214 23.21628 
1 1 1   10   11   15 o   42.194   14.819   0.1689   0.1244   0.1810   0.1783   0.1574   0.1738   44.197   17.292   42.532   16.936 1.664585 24.20470 
1 1 1   10   11   16 o   27.086   12.532  -0.0247   0.1288  -0.0022   0.1817  -0.0475   0.1825   31.572   14.703   30.095   14.240 1.477144 20.46847 
1 1 1   10   11   17 o   27.540   13.125  -0.0104   0.1607   0.4489   0.2365  -0.4039   0.2189   45.014   19.020   23.170   11.735 21.84405 22.34894 
1 1 1   10   11   18 o   28.942   13.627   0.1657   0.1634   0.1971   0.2259   0.1313   0.2366   28.769   14.132   27.503   13.679 1.265900 19.66787 
1 1 1   10   12    0 o  418.781   8.2644   14.117   0.5557   14.117   0.5557   14.117   0.5557  418.781   8.2644  418.781   8.2644 0.000000 0.000000 
1 1 1   10   12    1 o  305.319   4.6481   7.4925   0.2281   7.9449   0.3238   7.0470   0.3213  314.356   6.4092  296.052   6.7532 18.30438 9.310382 
1 1 1   10   12    2 o  535.791   4.0135   23.071   0.3456   23.221   0.4882   22.921   0.4892  537.461   5.6526  533.983   5.7008 3.477539 8.028136 
1 1 1   10   12    3 o  997.436   4.0761   79.957   0.6533   80.011   0.9253   79.903   0.9227  997.651   5.7714  996.979   5.7591 0.6715698 8.153293 
1 1 1   10   12    4 o  196.454   4.1692   3.1018   0.1316   3.2122   0.1880   2.9957   0.1843  199.893   5.8522  193.039   5.9425 6.854843 8.340375 
1 1 1   10   12    5 o  480.905   4.1074   18.587   0.3174   18.824   0.4613   18.375   0.4375  483.885   5.9320  478.087   5.6942 5.798523 8.222700 
1 1 1   10   12    6 o  187.515   4.7613   2.8264   0.1435   3.0294   0.2069   2.6384   0.1991  194.097   6.6340  181.134   6.8403 12.96326 9.528901 
1 1 1   10   12    7 o  183.976   5.0143   2.7210   0.1482   2.8624   0.2110   2.5831   0.2084  188.650   6.9593  179.202   7.2350 9.447403 10.03875 
1 1 1   10   12    8 o  101.009   6.8063   0.8245   0.1098   0.8685   0.1574   0.7827   0.1534  103.400   9.5793   98.082   9.8648 5.317558 13.75055 
1 1 1   10   12    9 o  174.537   5.5253   2.4504   0.1550   2.2735   0.2162   2.6372   0.2222  168.018   8.0086  180.977   7.6410 -12.95883 11.06896 
1 1 1   10   12   10 o  346.490   5.3321   9.6612   0.2969   9.6393   0.4107   9.6851   0.4297  345.853   7.3892  346.629   7.7144 -0.7753906 10.68238 
1 1 1   10   12   11 o  122.190   9.4869   1.2165   0.1848   1.2257   0.2456   1.2045   0.2806  121.991   12.716  120.398   14.817 1.592567 19.52522 
1 1 1   10   12   12 o   36.012   15.015   0.0289   0.1444  -0.0661   0.2261   0.0943   0.1877   39.611   17.630   44.154   17.595 -4.542820 24.90790 
1 1 1   10   12   13 o   29.421   12.973  -0.0253   0.1197  -0.0227   0.1867  -0.0271   0.1559   37.033   16.272   33.631   14.820 3.401508 22.00914 
1 1 1   10   12   14 o   59.579   13.687   0.3234   0.1283   0.2525   0.1862   0.3876   0.1770   52.291   18.139   63.636   16.992 -11.34497 24.85444 
1 1 1   10   12   15 o   56.512   14.956   0.3252   0.1379   0.1321   0.1916   0.5330   0.1987   41.071   17.223   70.034   17.661 -28.96352 24.66907 
1 1 1   10   12   16 o   38.833   15.454   0.1740   0.1446   0.2808   0.2114   0.0801   0.1982   44.148   18.268   34.931   15.933 9.217068 24.24059 
1 1 1   10   12   17 o   34.325   14.901   0.1613   0.1526   0.0679   0.2238   0.2424   0.2085   31.477   15.131   37.019   16.668 -5.541891 22.51151 
1 1 1   10   12   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13    0 o  709.831   7.2766   40.517   0.8298   40.517   0.8298   40.517   0.8298  709.831   7.2766  709.831   7.2766 0.000000 0.000000 
1 1 1   10   13    1 o  257.047   4.3497   5.3103   0.1797   5.3207   0.2518   5.2995   0.2564  257.268   6.0917  256.752   6.2146 0.5160522 8.702326 
1 1 1   10   13    2 o  473.833   3.7340   18.043   0.2843   17.815   0.3989   18.279   0.4053  470.783   5.2733  476.869   5.2891 -6.085724 7.468719 
1 1 1   10   13    3 o  315.902   4.0021   8.0202   0.2032   8.1817   0.2980   7.8798   0.2777  319.028   5.8117  313.094   5.5203 5.934235 8.015636 
1 1 1   10   13    4 o  419.298   4.0432   14.130   0.2724   13.994   0.3763   14.279   0.3949  417.239   5.6121  421.450   5.8315 -4.210876 8.093294 
1 1 1   10   13    5 o  678.974   4.2522   37.052   0.4640   37.207   0.6336   36.873   0.6813  680.310   5.7953  677.214   6.2603 3.095520 8.530951 
1 1 1   10   13    6 o  601.742   4.4288   29.104   0.4283   30.017   0.5997   28.154   0.6118  611.008   6.1077  591.720   6.4339 19.28735 8.871228 
1 1 1   10   13    7 o  704.594   4.9223   39.911   0.5573   40.419   0.7568   39.309   0.8238  708.910   6.6436  699.029   7.3335 9.881592 9.895297 
1 1 1   10   13    8 o  229.153   5.1181   4.2224   0.1885   4.2060   0.2542   4.2425   0.2808  228.635   6.9200  229.593   7.6109 -0.9579773 10.28647 
1 1 1   10   13    9 f  356.174   5.0027   10.203   0.2863   10.351   0.3870   10.025   0.4257  358.598   6.7152  352.821   7.5076 5.776215 10.07267 
1 1 1   10   13   10 o  377.236   5.6304   11.457   0.3413   10.800   0.4493   12.352   0.5248  365.964   7.6404  391.253   8.3471 -25.28802 11.31585 
1 1 1   10   13   11 o  233.103   7.0560   4.3884   0.2643   4.6941   0.3597   4.0295   0.3897  240.629   9.3009  222.579   10.897 18.05029 14.32623 
1 1 1   10   13   12 o   86.712   10.930   0.6259   0.1489   0.6335   0.2204   0.6195   0.2020   85.441   16.651   84.898   15.372 0.5433884 22.66199 
1 1 1   10   13   13 o  123.732   8.2127   1.2612   0.1624   1.1563   0.2312   1.3632   0.2280  116.559   12.543  127.317   11.262 -10.75790 16.85716 
1 1 1   10   13   14 o   52.099   14.634   0.2541   0.1276   0.0449   0.1821   0.4557   0.1787   38.275   16.447   68.861   16.390 -30.58679 23.21893 
1 1 1   10   13   15 o   34.786   14.462   0.0814   0.1334  -0.1084   0.1870   0.2780   0.1904   30.304   14.361   49.386   18.202 -19.08253 23.18473 
1 1 1   10   13   16 o   65.244   14.422   0.4780   0.1472   0.6742   0.2114   0.2934   0.2051   71.111   18.368   44.498   18.156 26.61263 25.82631 
1 1 1   10   13   17 o   27.863   12.956   0.0366   0.1403   0.1449   0.2058  -0.0574   0.1917   33.006   15.461   27.154   13.271 5.851891 20.37511 
1 1 1   10   14    0 o  316.225   7.6249   8.0529   0.3870   8.0529   0.3870   8.0529   0.3870  316.225   7.6249  316.225   7.6249 0.000000 0.000000 
1 1 1   10   14    1 o  208.145   4.8751   3.4821   0.1631   3.6895   0.2255   3.2549   0.2361  214.227   6.5506  201.199   7.3012 13.02719 9.809068 
1 1 1   10   14    2 o  495.111   4.0184   19.701   0.3197   20.017   0.4887   19.463   0.4227  499.008   6.0945  492.082   5.3457 6.925476 8.106760 
1 1 1   10   14    3 o  473.778   4.1192   18.040   0.3136   18.070   0.4773   18.017   0.4160  474.103   6.2649  473.434   5.4683 0.6697388 8.315722 
1 1 1   10   14    4 o  888.768   4.4852   63.487   0.6406   63.975   0.9216   63.032   0.8911  892.032   6.4291  885.448   6.2623 6.583923 8.974892 
1 1 1   10   14    5 o  963.090   4.4724   74.552   0.6922   75.266   0.9843   73.853   0.9736  967.530   6.3305  958.409   6.3214 9.120544 8.946308 
1 1 1   10   14    6 o  406.152   4.3329   13.259   0.2828   13.607   0.4093   12.941   0.3912  411.371   6.1919  401.183   6.0674 10.18848 8.669084 
1 1 1   10   14    7 o  162.328   5.6617   2.1189   0.1477   2.1343   0.2103   2.1038   0.2075  162.857   8.0357  161.688   7.9843 1.168167 11.32792 
1 1 1   10   14    8 o  225.075   5.0802   4.0737   0.1837   3.9966   0.2570   4.1543   0.2629  222.845   7.1756  227.198   7.1993 -4.352585 10.16462 
1 1 1   10   14    9 o  382.523   4.8705   11.770   0.2994   11.669   0.4162   11.878   0.4310  380.685   6.8028  384.063   6.9841 -3.377899 9.749632 
1 1 1   10   14   10 o  194.532   6.2728   3.0492   0.1961   3.2086   0.2688   2.8680   0.2866  199.330   8.3930  188.082   9.5149 11.24762 12.68760 
1 1 1   10   14   11 o  139.219   8.7448   1.5775   0.1946   1.9628   0.2701   1.1610   0.2808  154.831   10.924  117.706   15.200 37.12497 18.71845 
1 1 1   10   14   12 o  214.259   7.4766   3.7298   0.2574   3.7635   0.4136   3.7085   0.3289  212.994   12.134  212.880   9.6141 0.1144409 15.48138 
1 1 1   10   14   13 o  148.107   7.1800   1.7951   0.1709   1.8906   0.2447   1.7042   0.2387  150.312   10.191  142.505   10.499 7.807159 14.63192 
1 1 1   10   14   14 o   63.948   12.898   0.3751   0.1280   0.3365   0.1806   0.4140   0.1814   57.764   17.744   64.375   17.203 -6.611771 24.71383 
1 1 1   10   14   15 o   45.034   15.706   0.2180   0.1397   0.2246   0.2005   0.2118   0.1946   45.056   18.107   44.276   17.823 0.7797089 25.40703 
1 1 1   10   14   16 o   81.231   12.105   0.6786   0.1532   0.6952   0.2196   0.6628   0.2138   70.616   18.952   69.129   18.766 1.486893 26.67143 
1 1 1   10   14   17 o   31.134   14.101   0.1177   0.1518  -0.0120   0.2042   0.2783   0.2272   28.140   13.741   36.268   16.732 -8.127186 21.65134 
1 1 1   10   15    0 o  661.274   7.4971   35.167   0.7965   35.167   0.7965   35.167   0.7965  661.274   7.4971  661.274   7.4971 0.000000 0.000000 
1 1 1   10   15    1 o  1019.38   4.7877   83.519   0.7843   83.019   1.0620   84.118   1.1631  1016.20   6.5035  1022.86   7.0763 -6.656555 9.610913 
1 1 1   10   15    2 o  203.309   4.0050   3.3219   0.1308   3.4483   0.1850   3.1953   0.1851  207.119   5.5572  199.375   5.7783 7.744202 8.016903 
1 1 1   10   15    3 o  242.523   4.9153   4.7275   0.1916   4.7071   0.3109   4.7401   0.2432  241.930   7.9970  242.820   6.2331 -0.8897400 10.13918 
1 1 1   10   15    4 o  294.411   4.5953   6.9668   0.2174   6.7793   0.3009   7.1716   0.3145  290.378   6.4478  298.658   6.5531 -8.279694 9.193338 
1 1 1   10   15    5 o  204.532   4.9973   3.3627   0.1642   3.4625   0.2310   3.2607   0.2336  207.501   6.9263  201.357   7.2203 6.144135 10.00534 
1 1 1   10   15    6 o  552.127   4.4336   24.504   0.3934   25.129   0.5591   23.892   0.5536  559.007   6.2238  545.071   6.3199 13.93683 8.870017 
1 1 1   10   15    7 o  132.071   6.0949   1.4029   0.1294   1.3998   0.1842   1.4058   0.1817  131.570   8.7606  131.865   8.6235 -0.2950439 12.29279 
1 1 1   10   15    8 o  375.977   4.7017   11.367   0.2841   10.973   0.3944   11.792   0.4095  369.259   6.6469  382.784   6.6567 -13.52429 9.407025 
1 1 1   10   15    9 o  156.668   6.3201   1.9763   0.1591   1.7967   0.2211   2.1694   0.2292  148.915   9.2840  163.758   8.7417 -14.84302 12.75184 
1 1 1   10   15   10 o  139.925   7.8881   1.5863   0.1766   1.7014   0.2415   1.4538   0.2590  144.489   10.472  133.140   12.245 11.34892 16.11206 
1 1 1   10   15   11 o  178.544   7.6423   2.5818   0.2193   2.5182   0.3368   2.6286   0.2889  174.911   12.056  179.363   10.063 -4.452148 15.70399 
1 1 1   10   15   12 o  232.187   7.0724   4.3815   0.2639   4.2911   0.4141   4.4434   0.3424  227.767   11.314  232.929   9.1476 -5.161713 14.54955 
1 1 1   10   15   13 o  110.763   8.9952   1.0250   0.1587   1.3345   0.2433   0.7958   0.2094  124.497   12.324   94.847   14.174 29.64997 18.78304 
1 1 1   10   15   14 o   32.037   13.681   0.0317   0.1246   0.0012   0.1878   0.0558   0.1666   35.770   15.983   36.858   15.781 -1.087990 22.46132 
1 1 1   10   15   15 o   41.401   15.635   0.1803   0.1422   0.1336   0.2124   0.2181   0.1914   39.943   17.457   44.022   17.690 -4.078529 24.85366 
1 1 1   10   15   16 f   54.452   15.998   0.3745   0.1492   0.1879   0.2206   0.5320   0.2026   38.605   17.281   60.183   18.847 -21.57833 25.57020 
1 1 1   10   15   17 f   33.646   15.200   0.1994   0.1751   0.0094   0.2539   0.3720   0.2419   28.905   14.341   37.469   17.280 -8.563320 22.45585 
1 1 1   10   16    0 o  815.028   7.6950   53.418   1.0076   53.418   1.0076   53.418   1.0076  815.028   7.6950  815.028   7.6950 0.000000 0.000000 
1 1 1   10   16    1 f  402.074   4.3678   12.993   0.2822   12.882   0.3976   13.106   0.4007  400.301   6.1807  403.764   6.1749 -3.462677 8.736726 
1 1 1   10   16    2 o  302.688   4.1597   7.3633   0.2023   7.4198   0.2847   7.3058   0.2876  303.810   5.8312  301.465   5.9369 2.345520 8.321636 
1 1 1   10   16    3 o  433.315   4.3811   15.091   0.3051   15.103   0.4117   15.076   0.4543  433.443   5.9104  433.023   6.5292 0.4206543 8.806965 
1 1 1   10   16    4 o  461.874   4.7451   17.147   0.3522   17.218   0.4924   17.073   0.5040  462.746   6.6212  460.784   6.8063 1.962708 9.495559 
1 1 1   10   16    5 o  444.790   4.4801   15.902   0.3202   15.854   0.4544   15.949   0.4513  444.033   6.3686  445.369   6.3059 -1.335907 8.962311 
1 1 1   10   16    6 o  496.120   4.7430   19.787   0.3781   19.975   0.5253   19.585   0.5448  498.355   6.5587  493.438   6.8708 4.916748 9.498702 
1 1 1   10   16    7 o  165.820   5.5452   2.2113   0.1478   2.4233   0.2106   2.0057   0.2074  173.518   7.5517  157.624   8.2165 15.89444 11.15969 
1 1 1   10   16    8 o  254.021   5.1588   5.1903   0.2106   5.4572   0.2987   4.9264   0.2970  260.343   7.1390  247.333   7.4714 13.01027 10.33379 
1 1 1   10   16    9 o  234.406   5.5284   4.4232   0.2082   4.1812   0.2894   4.6830   0.2999  227.678   7.9108  240.973   7.7434 -13.29471 11.06981 
1 1 1   10   16   10 o   75.761   12.140   0.4790   0.1428   0.4848   0.1906   0.4715   0.2156   75.343   16.225   73.989   18.247 1.353676 24.41694 
1 1 1   10   16   11 o  171.001   7.6399   2.3711   0.2099   2.0014   0.3127   2.6746   0.2833  155.414   12.629  180.839   9.7851 -25.42474 15.97605 
1 1 1   10   16   12 o  140.134   7.4928   1.6059   0.1681   1.7354   0.2489   1.4972   0.2280  144.357   10.806  134.092   10.670 10.26564 15.18629 
1 1 1   10   16   13 f   51.522   14.618   0.2429   0.1266   0.0867   0.1760   0.4104   0.1823   40.746   16.744   65.727   17.098 -24.98088 23.93155 
1 1 1   10   16   14 o   36.761   14.517   0.1017   0.1267   0.0202   0.1832   0.1764   0.1754   35.816   15.908   44.088   17.181 -8.271423 23.41473 
1 1 1   10   16   15 o   64.317   15.862   0.4595   0.1629   0.2687   0.2369   0.6308   0.2244   45.986   19.207   70.714   19.238 -24.72869 27.18497 
1 1 1   10   16   16 o   37.126   15.010   0.1649   0.1387   0.2519   0.2001   0.0843   0.1924   41.191   17.454   33.784   15.518 7.407486 23.35488 
1 1 1   10   17    0 o  289.072   8.2510   6.7353   0.3826   6.7353   0.3826   6.7353   0.3826  289.072   8.2510  289.072   8.2510 0.000000 0.000000 
1 1 1   10   17    1 o  517.585   4.6143   21.531   0.3838   21.223   0.5161   21.913   0.5741  513.799   6.2505  522.061   6.8430 -8.261414 9.267950 
1 1 1   10   17    2 o  517.627   5.2006   21.537   0.4326   21.994   0.5874   20.995   0.6395  523.009   6.9891  510.952   7.7878 12.05710 10.46416 
1 1 1   10   17    3 o  444.415   4.8971   15.875   0.3497   15.704   0.4973   16.043   0.4920  441.920   7.0023  446.679   6.8537 -4.758636 9.798240 
1 1 1   10   17    4 o  335.875   4.5113   9.0676   0.2435   8.9251   0.3390   9.2195   0.3500  333.167   6.3315  338.614   6.4319 -5.447357 9.025341 
1 1 1   10   17    5 o  252.842   5.2630   5.1396   0.2138   5.2396   0.3095   5.0482   0.2958  255.214   7.5457  250.515   7.3485 4.698639 10.53277 
1 1 1   10   17    6 o  269.501   4.7577   5.8392   0.2060   5.9991   0.2925   5.6817   0.2903  273.089   6.6644  265.761   6.7981 7.328400 9.519939 
1 1 1   10   17    7 o  361.805   4.6927   10.526   0.2728   10.851   0.3869   10.204   0.3849  367.220   6.5556  356.093   6.7254 11.12659 9.391858 
1 1 1   10   17    8 o  159.861   6.1887   2.0572   0.1590   1.9285   0.2224   2.1917   0.2274  154.365   9.0034  164.640   8.6245 -10.27510 12.46768 
1 1 1   10   17    9 o  151.338   6.9015   1.8467   0.1678   2.0701   0.2563   1.6789   0.2221  159.615   10.044  143.744   9.6703 15.87044 13.94266 
1 1 1   10   17   10 o   92.997   11.050   0.7140   0.1619   0.6416   0.2137   0.8116   0.2481   86.864   15.894   97.820   16.358 -10.95583 22.80766 
1 1 1   10   17   11 o  160.895   7.7813   2.1030   0.2012   2.2225   0.2989   2.0041   0.2720  164.003   11.412  155.881   10.929 8.122421 15.80163 
1 1 1   10   17   12 o   78.487   11.238   0.5237   0.1377   0.4617   0.1997   0.5800   0.1901   71.104   17.576   81.000   15.163 -9.896072 23.21317 
1 1 1   10   17   13 o   62.860   12.990   0.3576   0.1269   0.3902   0.1775   0.3235   0.1814   63.481   17.045   57.637   17.795 5.843922 24.64137 
1 1 1   10   17   14 o   52.451   15.268   0.2806   0.1365   0.3363   0.1918   0.2235   0.1943   54.938   18.426   46.868   18.131 8.069653 25.85048 
1 1 1   10   17   15 o   53.433   16.214   0.3323   0.1514   0.2546   0.2205   0.4016   0.2082   44.986   18.639   54.508   19.168 -9.522449 26.73615 
1 1 1   10   17   16 o   39.750   15.949   0.2178   0.1553   0.2186   0.2072   0.2168   0.2346   38.651   17.056   38.318   17.422 0.3334618 24.38114 
1 1 1   10   18    0 o   59.379   26.588   0.4120   0.2703   0.4120   0.2703   0.4120   0.2703   59.379   26.588   59.379   26.588 0.000000 0.000000 
1 1 1   10   18    1 f  478.112   5.3397   18.375   0.4103   18.286   0.6038   18.451   0.5591  476.838   7.8803  479.012   7.2634 -2.173340 10.71712 
1 1 1   10   18    2 o  418.500   4.8447   14.078   0.3258   14.035   0.4606   14.121   0.4610  417.786   6.8606  419.057   6.8450 -1.271179 9.691324 
1 1 1   10   18    3 o  323.173   4.7900   8.3951   0.2488   8.4810   0.3872   8.3347   0.3246  324.732   7.4192  321.963   6.2745 2.769684 9.716670 
1 1 1   10   18    4 o   71.566   8.6679   0.4182   0.0977   0.3246   0.1508   0.4857   0.1282   62.192   15.212   76.940   10.652 -14.74831 18.57056 
1 1 1   10   18    5 o  340.126   4.9261   9.3005   0.2693   8.8825   0.3845   9.7026   0.3771  332.289   7.2009  347.314   6.7574 -15.02518 9.874993 
1 1 1   10   18    6 o  322.356   4.6827   8.3547   0.2426   8.4248   0.3426   8.2843   0.3435  323.603   6.5880  320.888   6.6615 2.714508 9.368915 
1 1 1   10   18    7 o  449.352   4.6643   16.238   0.3368   16.221   0.4710   16.256   0.4819  448.925   6.5283  449.401   6.6725 -0.4761047 9.334933 
1 1 1   10   18    8 o  353.272   5.1209   10.043   0.2907   10.021   0.4088   10.065   0.4135  352.627   7.2137  353.391   7.2818 -0.7644958 10.24999 
1 1 1   10   18    9 o  105.223   8.6530   0.9013   0.1450   1.0441   0.2044   0.7566   0.2058  112.796   11.435   95.312   13.840 17.48402 17.95249 
1 1 1   10   18   10 o   90.974   10.241   0.6824   0.1471   0.4335   0.1960   1.0033   0.2226   70.692   17.378  109.846   12.853 -39.15379 21.61456 
1 1 1   10   18   11 o  104.306   9.6463   0.8988   0.1599   0.9109   0.2102   0.8824   0.2462  103.930   12.860  101.157   15.651 2.772804 20.25666 
1 1 1   10   18   12 o   79.172   11.336   0.5368   0.1401   0.4762   0.1974   0.5985   0.1989   71.778   17.313   81.522   15.754 -9.743416 23.40769 
1 1 1   10   18   13 o   49.721   14.804   0.2334   0.1271   0.1377   0.1804   0.3277   0.1791   43.153   17.232   57.331   17.682 -14.17793 24.68989 
1 1 1   10   18   14 f   78.618   11.997   0.5775   0.1468   0.5550   0.2103   0.5989   0.2049   70.359   18.393   74.460   17.434 -4.100998 25.34223 
1 1 1   10   18   15 o   41.446   15.687   0.1915   0.1433   0.1851   0.2024   0.1979   0.2030   41.140   17.499   41.794   17.638 -0.6543121 24.84546 
1 1 1   10   18   16 o   37.069   15.199   0.1861   0.1446   0.3103   0.2036   0.0597   0.2054   41.913   17.676   31.936   15.110 9.977943 23.25380 
1 1 1   10   19    0 o  298.541   8.6639   7.1864   0.4149   7.1864   0.4149   7.1864   0.4149  298.541   8.6639  298.541   8.6639 0.000000 0.000000 
1 1 1   10   19    1 o  261.341   5.6668   5.4907   0.2380   5.0240   0.3944   5.7580   0.2985  249.853   9.8227  267.591   6.9406 -17.73839 12.02731 
1 1 1   10   19    2 o  549.338   5.0589   24.258   0.4466   24.738   0.6392   23.801   0.6242  554.615   7.1724  544.016   7.1398 10.59869 10.12027 
1 1 1   10   19    3 f  527.899   4.6825   22.401   0.3972   22.162   0.5550   22.652   0.5687  524.963   6.5792  530.736   6.6685 -5.773315 9.367747 
1 1 1   10   19    4 o  499.526   4.3780   20.058   0.3514   19.665   0.4933   20.462   0.5008  494.509   6.2074  504.430   6.1781 -9.921753 8.757890 
1 1 1   10   19    5 o   99.099   8.1957   0.7959   0.1293   0.9390   0.1799   0.6427   0.1861  107.432   10.557   88.210   13.563 19.22178 17.18744 
1 1 1   10   19    6 o  416.419   4.8952   13.945   0.3276   14.234   0.4347   13.564   0.4983  420.596   6.4314  410.459   7.5550 10.13721 9.921720 
1 1 1   10   19    7 o  492.071   4.8701   19.477   0.3851   19.839   0.5224   19.047   0.5699  496.387   6.5492  486.265   7.2934 10.12183 9.802343 
1 1 1   10   19    8 o  121.539   7.5957   1.1962   0.1476   1.2577   0.1988   1.1208   0.2203  124.282   10.042  116.949   11.888 7.332458 15.56137 
1 1 1   10   19    9 o   99.148   9.4554   0.8041   0.1488   0.7831   0.1979   0.8314   0.2258   97.071   13.015   99.682   14.521 -2.611191 19.50029 
1 1 1   10   19   10 o  161.114   7.9921   2.1066   0.2069   2.2502   0.2839   1.9439   0.3022  165.527   10.730  153.244   12.379 12.28316 16.38207 
1 1 1   10   19   11 o  226.234   6.9169   4.1634   0.2515   4.3683   0.3312   3.8846   0.3864  230.792   8.9303  216.154   11.162 14.63811 14.29472 
1 1 1   10   19   12 o   49.569   15.548   0.2210   0.1378   0.1474   0.1813   0.3219   0.2122   45.186   17.506   58.465   19.374 -13.27877 26.11140 
1 1 1   10   19   13 o   50.238   15.119   0.2439   0.1320   0.2507   0.1762   0.2353   0.1994   50.418   17.638   49.492   18.551 0.9256058 25.59750 
1 1 1   10   19   14 o   71.294   13.833   0.5018   0.1528   0.4548   0.2022   0.5643   0.2332   62.422   18.691   68.176   19.991 -5.753895 27.36762 
1 1 1   10   19   15 o   26.337   12.502  -0.0809   0.1429  -0.1442   0.1933  -0.0046   0.2123   28.374   13.743   33.437   15.675 -5.063133 20.84658 
1 1 1   10   20    0 o   37.342   21.442   0.1426   0.2050   0.1426   0.2050   0.1426   0.2050   37.342   21.442   37.342   21.442 0.000000 0.000000 
1 1 1   10   20    1 o  415.314   5.2022   13.866   0.3472   13.749   0.5689   13.936   0.4383  413.379   8.5634  416.290   6.5518 -2.911041 10.78232 
1 1 1   10   20    2 o  472.244   5.5435   17.930   0.4207   17.529   0.6838   18.174   0.5336  466.690   9.1182  475.361   6.9855 -8.671051 11.48646 
1 1 1   10   20    3 o  460.974   4.9737   17.083   0.3684   17.125   0.5174   17.041   0.5248  461.410   6.9777  460.267   7.0953 1.143707 9.951462 
1 1 1   10   20    4 o  193.039   5.4808   2.9965   0.1700   2.7540   0.2518   3.1998   0.2305  184.962   8.4705  199.425   7.1931 -14.46295 11.11262 
1 1 1   10   20    5 o  457.356   5.0689   16.821   0.3725   16.919   0.5775   16.751   0.4876  458.418   7.8387  456.272   6.6500 2.145569 10.27954 
1 1 1   10   20    6 o  116.151   6.9854   1.0902   0.1298   1.0367   0.1892   1.1377   0.1784  112.834   10.557  118.395   9.4530 -5.561127 14.17069 
1 1 1   10   20    7 o  126.788   6.6961   1.2986   0.1359   1.5165   0.1956   1.0952   0.1890  136.773   8.9509  115.950   10.251 20.82283 13.60881 
1 1 1   10   20    8 o   98.665   8.4745   0.7925   0.1331   0.6975   0.1856   0.8930   0.1909   91.669   12.961  104.224   11.592 -12.55437 17.38853 
1 1 1   10   20    9 o  113.659   8.1860   1.0516   0.1485   1.2469   0.2136   0.8690   0.2066  123.232   10.899  102.225   12.863 21.00786 16.85964 
1 1 1   10   20   10 o  231.944   6.1860   4.3538   0.2306   4.7198   0.3221   3.9693   0.3302  240.798   8.3248  220.467   9.3191 20.33163 12.49597 
1 1 1   10   20   11 o   71.543   11.237   0.4364   0.1249   0.5134   0.1765   0.3591   0.1769   76.224   14.944   62.939   17.059 13.28500 22.67886 
1 1 1   10   20   12 o   37.012   14.534   0.0878   0.1263   0.2181   0.1901  -0.0151   0.1690   49.884   18.219   34.588   15.326 15.29578 23.80803 
1 1 1   10   20   13 o   58.956   14.799   0.3393   0.1400   0.4441   0.2026   0.2437   0.1936   64.485   18.556   49.417   18.329 15.06847 26.08225 
1 1 1   10   20   14 o   49.725   16.005   0.2668   0.1453   0.3489   0.2146   0.1974   0.1974   53.444   19.381   44.064   17.875 9.380775 26.36523 
1 1 1   10   20   15 o   24.628   11.779  -0.0935   0.1318   0.0132   0.1965  -0.1809   0.1778   32.727   15.257   26.025   12.732 6.702053 19.87156 
1 1 1   10   21    0 o  327.302   10.837   8.6546   0.5686   8.6546   0.5686   8.6546   0.5686  327.302   10.837  327.302   10.837 0.000000 0.000000 
1 1 1   10   21    1 o  184.134   6.8665   2.7271   0.2032   2.4906   0.3868   2.8173   0.2388  175.147   13.854  187.120   7.9410 -11.97292 15.96890 
1 1 1   10   21    2 o  495.911   5.0172   19.772   0.3998   19.846   0.5707   19.701   0.5603  496.685   7.1503  494.871   7.0460 1.814056 10.03856 
1 1 1   10   21    3 o  428.394   4.6478   14.754   0.3200   15.020   0.4333   14.436   0.4744  432.129   6.2403  423.600   6.9698 8.529572 9.355178 
1 1 1   10   21    4 o  424.612   4.3784   14.495   0.2988   14.425   0.4196   14.567   0.4255  423.457   6.1664  425.534   6.2218 -2.077332 8.759873 
1 1 1   10   21    5 o  172.949   5.8327   2.4066   0.1621   2.4016   0.2358   2.4111   0.2233  172.640   8.4979  173.005   8.0305 -0.3643951 11.69197 
1 1 1   10   21    6 o   95.941   7.7711   0.7467   0.1188   0.8820   0.1718   0.6228   0.1644  103.965   10.421   86.891   12.106 17.07381 15.97342 
1 1 1   10   21    7 o  153.638   6.3498   1.9020   0.1568   2.0731   0.2229   1.7344   0.2205  159.971   8.7033  146.166   9.4398 13.80492 12.83963 
1 1 1   10   21    8 o  266.611   5.6339   5.7291   0.2414   5.8994   0.3466   5.5688   0.3363  270.121   7.9853  262.445   7.9748 7.676849 11.28547 
1 1 1   10   21    9 o   82.152   10.722   0.5601   0.1382   0.6857   0.1995   0.4444   0.1916   90.052   14.261   71.533   16.928 18.51936 22.13460 
1 1 1   10   21   10 o  105.661   8.9670   0.9197   0.1508   0.9398   0.2060   0.8965   0.2214  105.673   12.365  102.632   13.771 3.041550 18.50798 
1 1 1   10   21   11 o  124.484   7.4896   1.2754   0.1491   1.4652   0.2126   1.0915   0.2093  132.217   10.081  113.207   11.670 19.01021 15.42135 
1 1 1   10   21   12 o   90.685   10.627   0.7122   0.1519   0.7208   0.2141   0.7036   0.2156   87.669   15.780   86.321   16.134 1.347900 22.56827 
1 1 1   10   21   13 o   40.358   15.311   0.1413   0.1368   0.0805   0.1971   0.1977   0.1899   39.561   17.056   45.878   17.874 -6.317570 24.70623 
1 1 1   10   21   14 o   46.293   16.238   0.2331   0.1494   0.3751   0.2196   0.1107   0.2038   54.468   19.627   39.378   17.158 15.08952 26.06913 
1 1 1   10   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   22    0 o  641.042   8.5057   33.092   0.8759   33.092   0.8759   33.092   0.8759  641.042   8.5057  641.042   8.5057 0.000000 0.000000 
1 1 1   10   22    1 o  613.916   5.6042   30.309   0.5529   30.534   0.8484   30.142   0.7289  615.844   8.5724  612.035   7.4115 3.809204 11.33206 
1 1 1   10   22    2 o  605.830   4.8557   29.511   0.4727   30.263   0.6800   28.807   0.6577  613.293   6.8997  598.359   6.8395 14.93402 9.715157 
1 1 1   10   22    3 o   77.804   7.6544   0.4920   0.0945   0.4528   0.1336   0.5312   0.1336   74.024   11.613   80.477   10.586 -6.452843 15.71411 
1 1 1   10   22    4 o  423.836   4.5706   14.445   0.3113   14.248   0.4215   14.682   0.4618  420.786   6.2327  427.090   6.7286 -6.304443 9.171707 
1 1 1   10   22    5 o  162.777   5.9917   2.1327   0.1567   2.0020   0.2262   2.2532   0.2173  157.287   8.9883  167.195   8.0888 -9.908081 12.09208 
1 1 1   10   22    6 o   36.650   13.289   0.0901   0.1009   0.2659   0.1470  -0.0665   0.1387   56.269   15.673   30.305   13.624 25.96404 20.76722 
1 1 1   10   22    7 o  119.605   7.0133   1.1581   0.1342   1.0517   0.1846   1.2774   0.1954  113.458   10.236  125.211   9.7916 -11.75282 14.16490 
1 1 1   10   22    8 o  220.046   6.0413   3.9073   0.2136   3.8176   0.2993   4.0005   0.3050  217.029   8.5818  222.176   8.5428 -5.146896 12.10892 
1 1 1   10   22    9 o   83.888   10.067   0.5834   0.1330   0.5248   0.1930   0.6364   0.1835   77.786   15.974   86.632   13.635 -8.845787 21.00223 
1 1 1   10   22   10 o   54.426   13.747   0.2599   0.1203   0.4102   0.1792   0.1367   0.1622   67.636   16.610   44.356   16.712 23.28014 23.56192 
1 1 1   10   22   11 o   73.590   10.982   0.4663   0.1259   0.4802   0.1777   0.4523   0.1784   72.367   15.730   69.951   16.190 2.416374 22.57343 
1 1 1   10   22   12 o   48.146   15.224   0.2183   0.1319   0.2898   0.1943   0.1571   0.1797   54.047   18.542   44.335   17.357 9.711998 25.39778 
1 1 1   10   22   13 o   33.278   14.005   0.0533   0.1274   0.2605   0.1836  -0.1391   0.1769   49.930   17.953   29.188   13.871 20.74218 22.68717 
1 1 1   10   22   14 o   52.325   15.752   0.3032   0.1433   0.2687   0.2054   0.3360   0.2000   47.167   18.531   51.743   18.719 -4.576073 26.34015 
1 1 1   10   23    0 o   28.446   18.887  -0.0610   0.2295  -0.0610   0.2295  -0.0610   0.2295   28.446   18.887   28.446   18.887 0.000000 0.000000 
1 1 1   10   23    1 o  430.826   6.3136   14.934   0.4371   15.047   0.6223   14.824   0.6141  432.157   8.9606  428.951   8.9091 3.205719 12.63584 
1 1 1   10   23    2 o   83.733   9.1378   0.5717   0.1210   0.4530   0.1789   0.6716   0.1642   73.393   15.648   90.483   11.554 -17.08969 19.45099 
1 1 1   10   23    3 o  401.795   4.5678   12.983   0.2949   13.041   0.4137   12.922   0.4206  402.531   6.3953  400.682   6.5321 1.849152 9.141592 
1 1 1   10   23    4 o  219.493   4.9154   3.8755   0.1734   3.9691   0.2451   3.7818   0.2453  222.005   6.8695  216.688   7.0448 5.316437 9.839614 
1 1 1   10   23    5 o  188.818   5.6648   2.8701   0.1719   3.0273   0.2416   2.7090   0.2446  193.757   7.7592  183.241   8.3065 10.51627 11.36672 
1 1 1   10   23    6 o  266.210   5.1156   5.7055   0.2188   5.7457   0.3104   5.6657   0.3086  266.883   7.2365  265.016   7.2470 1.866669 10.24137 
1 1 1   10   23    7 o   48.891   13.769   0.2012   0.1128   0.1531   0.1567   0.2528   0.1624   46.349   16.593   55.115   16.811 -8.766186 23.62065 
1 1 1   10   23    8 o   33.744   13.445   0.0506   0.1096   0.1088   0.1466  -0.0229   0.1648   41.879   15.863   35.353   15.417 6.526459 22.12043 
1 1 1   10   23    9 o   87.814   9.0387   0.6370   0.1257   0.6990   0.1763   0.5728   0.1794   91.005   12.374   81.616   14.192 9.389671 18.82936 
1 1 1   10   23   10 f  130.343   7.3428   1.3938   0.1532   1.5027   0.2213   1.2937   0.2122  134.016   10.356  124.104   10.748 9.911812 14.92525 
1 1 1   10   23   11 o   48.515   14.526   0.2140   0.1221   0.1857   0.1766   0.2400   0.1690   47.226   17.506   51.233   17.298 -4.007805 24.61076 
1 1 1   10   23   12 o  106.669   9.8016   0.9818   0.1661   1.2030   0.2323   0.7503   0.2377  115.560   12.722   86.830   17.634 28.73053 21.74409 
1 1 1   10   23   13 o   28.818   13.127  -0.0355   0.1340   0.0144   0.1935  -0.0815   0.1857   35.933   16.128   31.691   14.793 4.241726 21.88471 
1 1 1   10   23   14 o   47.351   22.862   0.3827   0.5244   0.4711   0.8766   0.3334   0.6544   47.488   23.985   46.561   23.088 0.9267960 33.29186 
1 1 1   10   24    0 o   76.483   24.363   0.6020   0.2637   0.6020   0.2637   0.6020   0.2637   76.483   24.363   76.483   24.363 0.000000 0.000000 
1 1 1   10   24    1 o  300.780   6.8449   7.2834   0.3308   7.2876   0.4686   7.2793   0.4672  300.569   9.7020  300.400   9.6775 0.1686401 13.70339 
1 1 1   10   24    2 f  418.284   5.0370   14.074   0.3386   14.114   0.4837   14.036   0.4740  418.622   7.1908  417.490   7.0658 1.132751 10.08134 
1 1 1   10   24    3 o  376.125   4.6436   11.379   0.2807   11.336   0.4107   11.417   0.3844  375.179   6.8125  376.569   6.3528 -1.390137 9.314947 
1 1 1   10   24    4 f  159.104   5.5660   2.0377   0.1423   2.3734   0.2044   1.7217   0.1983  171.591   7.4117  145.826   8.4979 25.76535 11.27600 
1 1 1   10   24    5 o  227.055   5.0695   4.1500   0.1850   4.3921   0.2645   3.9182   0.2588  233.380   7.0516  220.402   7.3072 12.97769 10.15483 
1 1 1   10   24    6 o  219.489   5.7004   3.8825   0.2011   4.0478   0.2813   3.7098   0.2875  223.814   7.8198  214.181   8.3541 9.633575 11.44295 
1 1 1   10   24    7 o  136.049   7.1621   1.5009   0.1560   1.9660   0.2314   1.1134   0.2113  155.303   9.3168  116.220   11.461 39.08392 14.77006 
1 1 1   10   24    8 o   67.452   11.854   0.3851   0.1238   0.2690   0.1643   0.5374   0.1883   56.009   16.869   78.887   15.404 -22.87795 22.84354 
1 1 1   10   24    9 o   61.975   12.144   0.3307   0.1166   0.4695   0.1670   0.1985   0.1629   73.222   14.702   49.305   16.978 23.91700 22.45870 
1 1 1   10   24   10 o   60.932   12.535   0.3266   0.1186   0.2673   0.1664   0.3879   0.1692   54.305   17.090   65.003   16.245 -10.69756 23.57954 
1 1 1   10   24   11 o   54.638   14.216   0.2760   0.1260   0.2178   0.1825   0.3289   0.1742   49.395   17.881   58.357   17.320 -8.961498 24.89364 
1 1 1   10   24   12 o   50.520   15.784   0.2483   0.1422  -0.0667   0.1935   0.6183   0.2097   33.718   15.515   78.884   17.041 -45.16560 23.04575 
1 1 1   10   24   13 o   41.121   15.311   0.1605   0.1354   0.0442   0.1892   0.2823   0.1938   36.543   16.203   50.363   18.393 -13.82030 24.51240 
1 1 1   10   25    0 o  338.538   10.654   9.2891   0.5783   9.2891   0.5783   9.2891   0.5783  338.538   10.654  338.538   10.654 0.000000 0.000000 
1 1 1   10   25    1 o   90.729   14.433   0.6845   0.2034   0.8031   0.2880   0.5666   0.2872   97.458   19.075   81.548   21.582 15.90987 28.80352 
1 1 1   10   25    2 o  129.038   6.9296   1.3453   0.1432   1.2916   0.2083   1.3934   0.1971  125.991   10.380  131.031   9.4238 -5.040550 14.02008 
1 1 1   10   25    3 o  267.157   4.7109   5.7426   0.2022   5.9132   0.2770   5.5477   0.2960  270.944   6.3614  262.365   7.0207 8.578766 9.474079 
1 1 1   10   25    4 o  201.075   5.1562   3.2549   0.1666   3.1096   0.2336   3.4054   0.2377  196.338   7.4023  205.484   7.2000 -9.145859 10.32635 
1 1 1   10   25    5 o  368.220   4.9480   10.918   0.2928   10.900   0.4036   10.938   0.4254  367.556   6.8334  368.107   7.1905 -0.5509033 9.919629 
1 1 1   10   25    6 o   91.634   8.2784   0.6854   0.1206   0.6582   0.1768   0.7092   0.1649   88.818   12.754   92.605   11.315 -3.786392 17.04979 
1 1 1   10   25    7 o   83.161   9.5219   0.5707   0.1250   0.5990   0.1796   0.5441   0.1740   84.088   13.766   79.979   14.050 4.108940 19.66982 
1 1 1   10   25    8 o  172.342   6.4653   2.4089   0.1791   2.4146   0.2392   2.4016   0.2701  171.695   8.6974  170.758   9.8841 0.9368134 13.16587 
1 1 1   10   25    9 o   31.966   13.122   0.0366   0.1080   0.0860   0.1512  -0.0147   0.1542   39.718   15.806   33.914   14.846 5.804512 21.68442 
1 1 1   10   25   10 o   50.843   14.010   0.2332   0.1181   0.3094   0.1695   0.1613   0.1647   57.604   17.086   45.319   16.885 12.28474 24.02188 
1 1 1   10   25   11 o   48.134   14.774   0.2143   0.1252   0.2055   0.1756   0.2233   0.1786   48.074   17.518   49.478   17.713 -1.404148 24.91294 
1 1 1   10   25   12 o   41.581   15.171   0.1531   0.1318   0.2112   0.1849   0.0930   0.1879   47.333   17.840   40.220   16.971 7.113342 24.62266 
1 1 1   10   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   26    0 o  160.580   12.193   2.1272   0.3105   2.1272   0.3105   2.1272   0.3105  160.580   12.193  160.580   12.193 0.000000 0.000000 
1 1 1   10   26    1 o  132.136   9.5734   1.4184   0.2019   1.3589   0.2928   1.4722   0.2788  128.420   14.441  134.009   13.112 -5.588943 19.50537 
1 1 1   10   26    2 f  292.895   5.6074   6.9078   0.2639   6.7150   0.3732   7.1008   0.3733  288.448   8.0512  296.655   7.8306 -8.206207 11.23123 
1 1 1   10   26    3 o  213.879   4.9929   3.6826   0.1716   3.7056   0.2431   3.6597   0.2423  214.342   7.0573  213.009   7.0784 1.333527 9.995452 
1 1 1   10   26    4 o   54.649   10.670   0.2506   0.0903   0.3734   0.1281   0.1290   0.1274   66.677   12.411   42.360   14.985 24.31718 19.45775 
1 1 1   10   26    5 f  204.544   5.3663   3.3726   0.1764   3.1884   0.2451   3.5705   0.2540  198.540   7.6828  210.130   7.5227 -11.59076 10.75255 
1 1 1   10   26    6 o  137.150   6.4785   1.5207   0.1428   1.5451   0.2032   1.4968   0.2007  137.512   9.2482  135.327   9.2851 2.185104 13.10506 
1 1 1   10   26    7 o   85.537   9.4845   0.6052   0.1282   0.6020   0.1824   0.6084   0.1802   83.945   14.016   84.490   13.741 -0.5452576 19.62809 
1 1 1   10   26    8 o   42.436   14.115   0.1470   0.1126   0.3478   0.1575  -0.0625   0.1609   62.574   15.694   32.518   14.642 30.05509 21.46388 
1 1 1   10   26    9 o   59.559   12.686   0.3117   0.1177   0.4993   0.1703   0.1403   0.1628   74.885   14.680   44.141   16.716 30.74397 22.24676 
1 1 1   10   26   10 o   38.553   14.440   0.1096   0.1208   0.4173   0.1722  -0.1881   0.1694   66.832   16.204   28.113   13.420 38.71913 21.03954 
1 1 1   10   26   11 o   73.867   12.427   0.4887   0.1423   0.2258   0.1921   0.8077   0.2117   49.749   18.293   93.764   14.518 -44.01564 23.35387 
1 1 1   10   26   12 o   55.266   15.649   0.3076   0.1453   0.2042   0.2018   0.4187   0.2092   46.583   18.347   61.592   19.130 -15.00936 26.50572 
1 1 1   10   27    0 o  166.160   12.108   2.2811   0.3194   2.2811   0.3194   2.2811   0.3194  166.160   12.108  166.160   12.108 0.000000 0.000000 
1 1 1   10   27    1 o  219.831   7.6172   3.9011   0.2691   3.5665   0.3856   4.2189   0.3757  209.261   11.510  228.180   10.247 -18.91878 15.41006 
1 1 1   10   27    2 o  140.871   6.5393   1.6004   0.1480   1.7553   0.2209   1.4742   0.1994  146.947   9.4041  134.639   9.2746 12.30887 13.20821 
1 1 1   10   27    3 o  176.961   4.9448   2.5222   0.1406   2.7048   0.2014   2.3484   0.1965  183.056   6.8450  170.529   7.1689 12.52628 9.911984 
1 1 1   10   27    4 o  181.842   5.3254   2.6656   0.1556   2.6206   0.2170   2.7133   0.2233  180.011   7.5002  183.152   7.5879 -3.140884 10.66905 
1 1 1   10   27    5 o  151.055   5.8011   1.8422   0.1408   1.9365   0.1994   1.7484   0.1989  154.322   8.0687  146.522   8.4832 7.799805 11.70763 
1 1 1   10   27    6 o  103.188   7.4769   0.8687   0.1231   0.8627   0.1747   0.8746   0.1736  101.995   10.822  102.749   10.672 -0.7540512 15.19865 
1 1 1   10   27    7 o   67.864   11.572   0.3914   0.1217   0.2838   0.1719   0.4996   0.1722   56.974   17.274   75.806   14.670 -18.83125 22.66242 
1 1 1   10   27    8 o   39.535   14.099   0.1190   0.1130   0.0979   0.1578   0.1413   0.1620   41.089   16.210   44.480   16.711 -3.390255 23.28143 
1 1 1   10   27    9 o  106.742   8.3175   0.9460   0.1415   0.9259   0.1989   0.9665   0.2014  103.746   12.163  106.095   12.028 -2.349503 17.10596 
1 1 1   10   27   10 o   58.806   13.789   0.3144   0.1280   0.2209   0.1782   0.4142   0.1842   49.936   17.713   65.916   17.202 -15.97968 24.69126 
1 1 1   10   27   11 o   74.201   12.769   0.4994   0.1468   0.4741   0.2041   0.5265   0.2112   68.342   18.241   72.144   18.217 -3.802834 25.77936 
1 1 1   10   28    0 o   28.282   18.703  -0.0370   0.2215  -0.0370   0.2215  -0.0370   0.2215   28.282   18.703   28.282   18.703 0.000000 0.000000 
1 1 1   10   28    1 o  102.916   9.1149   0.8649   0.1492   0.9560   0.2585   0.8194   0.1827  106.725   15.526   99.643   11.628 7.082321 19.39775 
1 1 1   10   28    2 o  167.140   6.1162   2.2540   0.1643   2.3537   0.2418   2.1685   0.2239  170.182   8.8718  163.397   8.5564 6.785767 12.32560 
1 1 1   10   28    3 o   66.833   8.0340   0.3669   0.0846   0.3769   0.1161   0.3555   0.1234   67.113   11.156   64.894   12.283 2.219238 16.59310 
1 1 1   10   28    4 o  233.016   5.4521   4.3817   0.2042   4.8525   0.2877   3.9041   0.2897  244.793   7.3136  219.346   8.2201 25.44710 11.00269 
1 1 1   10   28    5 o  122.772   6.2337   1.2225   0.1226   1.2979   0.1738   1.1479   0.1729  125.978   8.6379  118.311   9.1659 7.666832 12.59474 
1 1 1   10   28    6 o   69.083   10.279   0.4003   0.1106   0.3742   0.1474   0.4341   0.1675   65.587   14.379   70.492   15.230 -4.905678 20.94479 
1 1 1   10   28    7 o   46.537   13.552   0.1871   0.1075   0.2160   0.1583   0.1624   0.1465   50.545   16.734   45.487   16.069 5.058273 23.19954 
1 1 1   10   28    8 o   42.017   14.559   0.1423   0.1199   0.0854   0.1648   0.2063   0.1748   40.631   16.386   49.836   17.558 -9.204498 24.01588 
1 1 1   10   28    9 o   76.910   10.769   0.5064   0.1295   0.6319   0.1834   0.3818   0.1827   84.435   14.010   63.864   17.352 20.57112 22.30186 
1 1 1   10   28   10 o   31.730   13.463   0.0244   0.1193  -0.0209   0.1670   0.0718   0.1705   34.032   15.148   39.206   16.329 -5.174671 22.27361 
1 1 1   10   28   11 o   47.050   22.518  -0.1338   0.4836  -0.1338   0.4836   0.0000   0.0000   47.050   22.518  ?   ?  0.000000 22.51779 
1 1 1   10   29    0 o   40.893   23.316   0.2002   0.2400   0.2002   0.2400   0.2002   0.2400   40.893   23.316   40.893   23.316 0.000000 0.000000 
1 1 1   10   29    1 f   51.530   18.215   0.1989   0.1883   0.2227   0.2813   0.1797   0.2533   58.018   21.972   54.015   20.756 4.002327 30.22603 
1 1 1   10   29    2 o  234.259   6.5584   4.4360   0.2469   3.8398   0.3183   5.3357   0.3911  217.342   9.1147  256.078   9.5037 -38.73540 13.16806 
1 1 1   10   29    3 o  263.532   6.0243   5.6117   0.2551   5.6085   0.3333   5.6162   0.3964  262.929   7.8890  262.583   9.3944 0.3462830 12.26748 
1 1 1   10   29    4 o  138.856   5.6358   1.5580   0.1258   1.4226   0.1751   1.7023   0.1808  132.000   8.2959  144.564   7.8094 -12.56458 11.39337 
1 1 1   10   29    5 o  121.015   6.5473   1.1908   0.1269   1.3636   0.1828   1.0302   0.1762  128.906   8.8786  111.661   9.9214 17.24545 13.31404 
1 1 1   10   29    6 o   52.428   13.108   0.2391   0.1101   0.3058   0.1494   0.1598   0.1630   58.844   15.561   46.314   16.876 12.53066 22.95562 
1 1 1   10   29    7 o   64.407   11.910   0.3573   0.1187   0.3452   0.1679   0.3694   0.1679   61.909   16.556   64.088   16.274 -2.179314 23.21536 
1 1 1   10   29    8 o  119.649   8.2325   1.1835   0.1573   1.2039   0.2215   1.1628   0.2235  118.994   11.735  116.734   12.091 2.259850 16.84925 
1 1 1   10   29    9 o   74.877   11.228   0.4844   0.1309   0.6494   0.1913   0.3390   0.1796   85.112   14.506   59.985   17.530 25.12624 22.75353 
1 1 1   10   29   10 o   85.507   11.527   0.6430   0.1544   0.5696   0.2123   0.7254   0.2248   76.142   17.690   87.099   16.668 -10.95709 24.30503 
1 1 1   10   30    0 o   34.460   21.202   0.1053   0.2281   0.1053   0.2281   0.1053   0.2281   34.460   21.202   34.460   21.202 0.000000 0.000000 
1 1 1   10   30    1 o   60.969   12.671   0.3171   0.1201   0.6297   0.2394   0.2119   0.1388   84.870   18.103   50.318   15.575 34.55114 23.88077 
1 1 1   10   30    2 o  110.705   7.2372   0.9977   0.1280   1.0196   0.1865   0.9781   0.1761  111.118   10.569  108.922   10.181 2.196495 14.67530 
1 1 1   10   30    3 o  112.263   6.4590   1.0238   0.1160   0.9466   0.1449   1.1619   0.1937  107.504   8.4562  118.675   10.258 -11.17155 13.29396 
1 1 1   10   30    4 o  122.752   6.3002   1.2239   0.1239   1.3157   0.1749   1.1314   0.1755  126.698   8.6396  117.229   9.3936 9.468636 12.76253 
1 1 1   10   30    5 o   59.361   11.194   0.3004   0.1029   0.3752   0.1458   0.2261   0.1452   65.610   14.234   51.356   15.932 14.25406 21.36442 
1 1 1   10   30    6 o   77.628   9.9448   0.5048   0.1212   0.6324   0.1706   0.3746   0.1723   86.011   12.724   64.685   16.516 21.32665 20.84866 
1 1 1   10   30    7 o  126.456   7.5154   1.3122   0.1520   1.4120   0.2179   1.2176   0.2122  129.919   10.528  120.320   11.101 9.599068 15.29931 
1 1 1   10   30    8 o   71.925   12.349   0.4503   0.1376   0.2558   0.1884   0.6727   0.2015   53.713   18.260   86.884   14.969 -33.17026 23.61131 
1 1 1   10   30    9 o   62.866   13.056   0.3551   0.1276   0.2144   0.1766   0.5087   0.1846   49.322   17.618   73.829   16.016 -24.50661 23.80996 
1 1 1   10   31    0 o   26.379   17.674  -0.0472   0.2090  -0.0472   0.2090  -0.0472   0.2090   26.379   17.674   26.379   17.674 0.000000 0.000000 
1 1 1   10   31    1 o  132.688   9.4162   1.4450   0.1995   1.5180   0.2876   1.3772   0.2769  134.575   13.479  128.051   13.668 6.523895 19.19686 
1 1 1   10   31    2 o   57.560   11.953   0.2832   0.1069   0.1412   0.1607   0.3961   0.1433   45.102   16.703   67.878   13.611 -22.77692 21.54599 
1 1 1   10   31    3 o   58.657   10.322   0.2904   0.0937   0.2835   0.1129   0.3057   0.1682   57.403   12.588   59.100   16.873 -1.697147 21.05127 
1 1 1   10   31    4 o  113.657   6.7116   1.0522   0.1220   1.1302   0.1725   0.9741   0.1726  117.115   9.2434  108.435   10.020 8.680382 13.63252 
1 1 1   10   31    5 o   47.601   12.268   0.1960   0.0944   0.2081   0.1326   0.1836   0.1346   49.269   15.213   46.978   15.424 2.291000 21.66432 
1 1 1   10   31    6 o   66.057   11.600   0.3736   0.1186   0.3649   0.1630   0.3836   0.1731   63.890   15.930   65.355   16.480 -1.465134 22.92095 
1 1 1   10   31    7 o   65.371   12.312   0.3714   0.1246   0.5597   0.1880   0.2239   0.1664   79.232   15.318   50.968   17.163 28.26460 23.00426 
1 1 1   10   31    8 o   50.804   15.180   0.2337   0.1335   0.2841   0.1934   0.1879   0.1844   55.515   18.502   48.137   17.880 7.377846 25.72992 
1 1 1   10   32    0 o  233.171   14.928   4.6955   0.5541   4.6955   0.5541   4.6955   0.5541  233.171   14.928  233.171   14.928 0.000000 0.000000 
1 1 1   10   32    1 o  135.616   11.660   1.5290   0.2516   1.2431   0.3433   1.8610   0.3699  119.162   18.529  147.739   15.828 -28.57619 24.36866 
1 1 1   10   32    2 o   43.665   13.252   0.1604   0.1011   0.1339   0.1578   0.1789   0.1317   44.266   16.521   46.656   15.257 -2.390720 22.48845 
1 1 1   10   32    3 o   40.740   11.884   0.1404   0.0826   0.2403   0.1006  -0.0660   0.1447   52.829   12.112   30.604   13.821 22.22527 18.37706 
1 1 1   10   32    4 o   54.290   11.255   0.2524   0.0950   0.0316   0.1325   0.4856   0.1362   34.581   14.398   75.755   11.552 -41.17369 18.45946 
1 1 1   10   32    5 o   40.084   13.242   0.1308   0.0991  -0.0176   0.1425   0.2699   0.1380   32.640   14.282   55.333   15.098 -22.69276 20.78238 
1 1 1   10   32    6 o  100.986   8.4117   0.8433   0.1353   0.8442   0.1861   0.8423   0.1970   99.687   11.847   99.209   12.644 0.4776611 17.32654 
1 1 1   10   32    7 o   87.608   16.030   0.6946   0.2174   0.8668   0.3211   0.5488   0.2953   94.053   21.687   74.099   22.679 19.95413 31.37938 
1 1 1   10   33    0 o  181.144   13.961   2.8419   0.4009   2.8419   0.4009   2.8419   0.4009  181.144   13.961  181.144   13.961 0.000000 0.000000 
1 1 1   10   33    1 o   77.731   11.845   0.5104   0.1433   0.6910   0.2843   0.4489   0.1659   87.280   20.600   71.869   14.855 15.41124 25.39776 
1 1 1   10   33    2 o  185.076   6.4969   2.7783   0.1932   2.5022   0.2764   3.0421   0.2702  174.298   9.9100  192.943   8.7148 -18.64534 13.19683 
1 1 1   10   33    3 o   95.289   9.3818   0.7517   0.1418   0.7847   0.2116   0.7247   0.1911   95.654   14.195   92.225   13.274 3.428711 19.43432 
1 1 1   10   33    4 o   90.625   7.7284   0.6750   0.1115   0.5995   0.1535   0.7593   0.1621   84.152   11.666   95.194   10.789 -11.04259 15.89049 
1 1 1   10   33    5 o   80.590   9.2245   0.5419   0.1173   0.4279   0.1619   0.6678   0.1702   69.465   14.949   88.400   12.315 -18.93540 19.36806 
1 1 1   10   33    6 o   90.725   33.574   0.9996   0.6490   0.9996   0.6490   0.0000   0.0000   90.725   33.574  ?   ?  0.000000 33.57396 
1 1 1   10   34    0 o   48.748   27.189   0.3751   0.3171   0.3751   0.3171   0.3751   0.3171   48.748   27.189   48.748   27.189 0.000000 0.000000 
1 1 1   10   34    1 o  124.966   9.5583   1.2894   0.1905   0.8990   0.3505   1.4531   0.2270   98.241   22.661  132.240   10.773 -33.99864 25.09125 
1 1 1   10   34    2 o  103.693   7.9776   0.8828   0.1319   0.6560   0.1952   1.0734   0.1790   87.102   14.454  113.783   9.8851 -26.68069 17.51075 
1 1 1   10   34    3 o  116.142   8.3742   1.1102   0.1552   0.8914   0.2300   1.2931   0.2104  101.585   14.504  124.530   10.614 -22.94443 17.97259 
1 1 1   10   34    4 o   67.671   27.317   0.3586   0.4586   0.3586   0.4586   0.0000   0.0000   67.671   27.317  ?   ?  0.000000 27.31731 
1 1 1   11    1    0 o  1053.98   5.8851   89.276   0.9967   89.276   0.9967   89.276   0.9967  1053.98   5.8851  1053.98   5.8851 0.000000 0.000000 
1 1 1   11    1    1 f  145.666   3.9175   1.7051   0.0917   1.8471   0.1390   1.5955   0.1220  151.605   5.7043  140.903   5.3899 10.70158 7.847949 
1 1 1   11    1    2 o  921.621   4.0789   68.256   0.6041   68.706   0.9039   67.892   0.8121  924.589   6.0838  919.117   5.4981 5.472534 8.200068 
1 1 1   11    1    3 o  828.319   4.2568   55.138   0.5666   54.651   0.8502   55.528   0.7600  824.555   6.4163  831.182   5.6902 -6.626770 8.575928 
1 1 1   11    1    4 o  365.864   3.8019   10.758   0.2235   10.916   0.3167   10.600   0.3156  368.516   5.3471  363.132   5.4078 5.383545 7.605026 
1 1 1   11    1    5 o  344.076   3.7028   9.5154   0.2047   9.9481   0.2984   9.1307   0.2814  351.757   5.2797  336.998   5.1960 14.75839 7.407706 
1 1 1   11    1    6 o  339.631   3.9176   9.2718   0.2138   9.5740   0.3039   8.9756   0.3009  345.056   5.4805  334.093   5.6043 10.96356 7.838618 
1 1 1   11    1    7 o  219.412   4.3545   3.8699   0.1535   3.9117   0.2152   3.8267   0.2191  220.544   6.0719  218.128   6.2512 2.416107 8.714654 
1 1 1   11    1    8 o  387.695   4.3637   12.083   0.2719   12.235   0.3627   11.888   0.4107  390.057   5.7865  384.441   6.6481 5.615540 8.813693 
1 1 1   11    1    9 o  466.872   4.6028   17.523   0.3453   17.767   0.4888   17.281   0.4879  469.979   6.4724  463.501   6.5505 6.478760 9.208732 
1 1 1   11    1   10 o  221.286   6.1628   3.9392   0.2192   3.8374   0.3178   4.0314   0.3026  218.257   9.0622  223.745   8.4153 -5.487549 12.36691 
1 1 1   11    1   11 o  448.980   4.9199   16.214   0.3550   16.394   0.5200   16.057   0.4858  451.197   7.1715  446.594   6.7689 4.603516 9.861456 
1 1 1   11    1   12 o   89.948   9.1296   0.6603   0.1301   0.6132   0.1889   0.7028   0.1796   85.694   14.214   92.251   12.428 -6.557053 18.88117 
1 1 1   11    1   13 o   85.447   11.680   0.6064   0.1562   0.6142   0.2177   0.5982   0.2242   84.734   16.582   83.419   17.291 1.315384 23.95671 
1 1 1   11    1   14 o   67.758   15.192   0.4019   0.1613   0.5217   0.2484   0.3144   0.2122   75.829   20.070   60.190   19.339 15.63840 27.87105 
1 1 1   11    1   15 f   39.647   15.706   0.0960   0.1487   0.0034   0.2238   0.1691   0.1990   40.480   17.800   47.555   18.363 -7.074940 25.57386 
1 1 1   11    1   16 o   24.929   11.752  -0.0966   0.1223  -0.1113   0.1780  -0.0835   0.1683   30.117   14.192   30.214   14.096 -0.9638023E-01 20.00296 
1 1 1   11    1   17 o   28.230   13.065  -0.0052   0.1401  -0.0097   0.1982  -0.0006   0.1980   31.294   14.817   31.564   14.904 -0.2703400 21.01579 
1 1 1   11    1   18 o   21.178   10.553  -0.1632   0.1436  -0.3442   0.2025   0.0196   0.2035   21.774   11.055   27.653   13.548 -5.879183 17.48644 
1 1 1   11    1   19 o   27.149   12.882   0.1852   0.1514   0.0608   0.2102   0.3195   0.2184   23.889   12.025   28.146   13.839 -4.256990 18.33394 
1 1 1   11    2    0 o  327.526   4.7872   8.6256   0.2518   8.6256   0.2518   8.6256   0.2518  327.526   4.7872  327.526   4.7872 0.000000 0.000000 
1 1 1   11    2    1 o  1044.79   4.4405   87.720   0.7455   87.892   1.0550   87.549   1.0537  1045.73   6.2782  1043.69   6.2823 2.044800 8.881632 
1 1 1   11    2    2 o  1424.33   4.2313  163.031   0.9685  162.214   1.3604  163.871   1.3791  1420.65   5.9589  1427.89   6.0102 -7.235474 8.463573 
1 1 1   11    2    3 o  207.748   4.0344   3.4685   0.1347   3.3894   0.1843   3.5591   0.1973  205.347   5.5859  210.423   5.8344 -5.075165 8.077279 
1 1 1   11    2    4 o  289.912   4.1567   6.7553   0.1937   6.7317   0.2917   6.7739   0.2589  289.349   6.2737  290.276   5.5510 -0.9269409 8.376931 
1 1 1   11    2    5 o  331.623   3.9467   8.8396   0.2103   8.8313   0.2970   8.8480   0.2978  331.405   5.5777  331.718   5.5874 -0.3125916 7.894897 
1 1 1   11    2    6 o  517.935   4.1359   21.563   0.3442   21.662   0.4811   21.459   0.4928  519.019   5.7678  516.571   5.9363 2.447449 8.276873 
1 1 1   11    2    7 o  313.351   4.3323   7.8929   0.2182   8.5247   0.3205   7.3472   0.2978  325.580   6.1249  302.258   6.1314 23.32196 8.666554 
1 1 1   11    2    8 o  395.566   4.4315   12.578   0.2817   12.622   0.3765   12.523   0.4246  396.181   5.9135  394.575   6.6962 1.606171 8.933538 
1 1 1   11    2    9 f  316.705   4.4396   8.0633   0.2260   8.0550   0.3135   8.0722   0.3260  316.468   6.1642  316.794   6.4030 -0.3257751 8.887939 
1 1 1   11    2   10 o  739.112   4.8815   43.927   0.5798   43.982   0.8047   43.868   0.8361  739.310   6.7736  738.309   7.0468 1.000610 9.774411 
1 1 1   11    2   11 o  261.899   5.0476   5.5175   0.2124   5.2854   0.3007   5.7487   0.3001  256.172   7.3049  267.191   6.9902 -11.01987 10.11064 
1 1 1   11    2   12 o   52.497   14.123   0.2321   0.1218   0.1135   0.1785   0.3354   0.1665   45.238   17.412   62.870   16.334 -17.63227 23.87429 
1 1 1   11    2   13 o   50.736   16.067   0.2112   0.1469   0.1557   0.2215   0.2548   0.1962   50.680   19.425   56.198   18.631 -5.518311 26.91553 
1 1 1   11    2   14 o  110.676   10.916   1.0209   0.1916   0.8225   0.2824   1.1903   0.2609   95.804   19.012  118.285   13.996 -22.48117 23.60825 
1 1 1   11    2   15 o  124.023   10.770   1.3095   0.2125   1.2980   0.3910   1.3144   0.2532  114.003   22.143  122.690   13.040 -8.687271 25.69753 
1 1 1   11    2   16 o   38.969   15.142   0.1296   0.1360   0.2175   0.2241   0.0784   0.1710   46.889   19.037   37.458   16.013 9.430595 24.87585 
1 1 1   11    2   17 o   41.080   16.072   0.2232   0.1540   0.0640   0.2198   0.3768   0.2159   34.024   15.950   47.615   18.903 -13.59159 24.73326 
1 1 1   11    2   18 o   26.869   12.752   0.0436   0.1486  -0.1005   0.2217   0.1610   0.2001   25.775   12.886   31.033   14.749 -5.257563 19.58491 
1 1 1   11    2   19 o   31.457   14.168   0.3010   0.1508   0.4487   0.2411   0.2061   0.1933   29.255   14.415   26.216   12.915 3.039232 19.35437 
1 1 1   11    3    0 o  1405.55   5.9333  158.770   1.3401  158.770   1.3401  158.770   1.3401  1405.55   5.9333  1405.55   5.9333 0.000000 0.000000 
1 1 1   11    3    1 o  533.369   3.6433   22.861   0.3123   22.753   0.4409   22.969   0.4424  532.081   5.1562  534.598   5.1492 -2.516602 7.286983 
1 1 1   11    3    2 o  718.735   3.9732   41.514   0.4589   41.422   0.6473   41.607   0.6506  717.878   5.6114  719.478   5.6273 -1.600281 7.947009 
1 1 1   11    3    3 o  276.479   3.9085   6.1433   0.1737   6.1915   0.2386   6.0890   0.2533  277.536   5.3490  275.219   5.7263 2.316833 7.835989 
1 1 1   11    3    4 o   45.712   6.4422   0.1714   0.0460   0.1934   0.0646   0.1486   0.0656   48.299   8.6363   42.123   9.8619 6.175838 13.10886 
1 1 1   11    3    5 o  227.683   3.7574   4.1667   0.1375   4.1096   0.1926   4.2259   0.1962  226.080   5.3026  229.256   5.3269 -3.176422 7.516200 
1 1 1   11    3    6 o  226.361   4.0990   4.1187   0.1491   4.0222   0.2076   4.2214   0.2143  223.651   5.7762  229.120   5.8201 -5.469009 8.199879 
1 1 1   11    3    7 o  238.444   4.2593   4.5702   0.1632   4.5776   0.2343   4.5632   0.2275  238.587   6.1114  238.215   5.9417 0.3721619 8.523718 
1 1 1   11    3    8 o  380.341   4.1733   11.628   0.2551   11.699   0.3709   11.564   0.3513  381.424   6.0516  379.224   5.7652 2.200531 8.358130 
1 1 1   11    3    9 o  861.720   4.3469   59.693   0.6019   58.672   0.8466   60.738   0.8561  854.106   6.1678  869.017   6.1302 -14.91046 8.696012 
1 1 1   11    3   10 f  311.862   4.7976   7.8205   0.2404   7.9330   0.3406   7.7087   0.3395  313.980   6.7496  309.505   6.8258 4.475128 9.599386 
1 1 1   11    3   11 o  170.473   5.8600   2.3387   0.1605   2.4146   0.2287   2.2651   0.2254  173.081   8.2220  167.628   8.3678 5.453354 11.73123 
1 1 1   11    3   12 o  134.318   7.2342   1.4593   0.1556   1.3670   0.2219   1.5486   0.2182  129.455   10.763  137.986   9.9057 -8.531586 14.62784 
1 1 1   11    3   13 o  150.012   7.1097   1.8202   0.1714   1.7305   0.2394   1.9145   0.2454  145.387   10.316  153.031   10.036 -7.644730 14.39199 
1 1 1   11    3   14 o  100.141   10.546   0.8366   0.1672   0.8523   0.2160   0.8131   0.2639   99.808   13.843   95.629   17.827 4.178802 22.57046 
1 1 1   11    3   15 o   33.660   14.471   0.0166   0.1411   0.1146   0.2013  -0.0782   0.1979   44.025   17.977   34.735   15.874 9.290283 23.98252 
1 1 1   11    3   16 o  113.998   9.3062   1.1418   0.1690   1.1527   0.2491   1.1324   0.2300  108.068   14.729  108.739   13.449 -0.6712189 19.94577 
1 1 1   11    3   17 o   25.156   12.075  -0.0818   0.1413  -0.1267   0.1970  -0.0342   0.2028   27.649   13.500   30.248   14.505 -2.599037 19.81517 
1 1 1   11    3   18 o   26.625   12.608   0.0424   0.1437   0.1427   0.2284  -0.0233   0.1848   30.364   14.761   26.040   12.789 4.323559 19.53042 
1 1 1   11    3   19 o   23.499   11.517   0.0796   0.1474   0.2556   0.2286  -0.0456   0.1928   25.967   12.997   21.770   11.025 4.197124 17.04270 
1 1 1   11    4    0 o  1035.03   5.4333   86.099   0.9036   86.099   0.9036   86.099   0.9036  1035.03   5.4333  1035.03   5.4333 0.000000 0.000000 
1 1 1   11    4    1 o  353.578   3.7962   10.047   0.2157   9.9023   0.3041   10.193   0.3060  350.999   5.3905  356.114   5.3477 -5.114868 7.593168 
1 1 1   11    4    2 o  1153.83   4.7105  107.002   0.8734  105.772   1.2562  108.153   1.2152  1146.99   6.8153  1159.86   6.5198 -12.87097 9.431644 
1 1 1   11    4    3 o  274.201   3.7511   6.0426   0.1653   6.1178   0.2341   5.9679   0.2334  275.869   5.2809  272.466   5.3304 3.403107 7.503356 
1 1 1   11    4    4 o  203.659   4.0166   3.3338   0.1315   3.3946   0.1862   3.2734   0.1857  205.472   5.6378  201.767   5.7259 3.705292 8.035570 
1 1 1   11    4    5 o  350.292   3.7022   9.8624   0.2084   9.7184   0.2923   10.011   0.2972  347.670   5.2313  352.871   5.2417 -5.201141 7.405524 
1 1 1   11    4    6 o  205.683   4.4433   3.4007   0.1469   3.2260   0.2022   3.5959   0.2137  200.286   6.2817  211.456   6.2886 -11.16924 8.888526 
1 1 1   11    4    7 o  344.596   4.4742   9.5453   0.2478   9.3949   0.3677   9.6703   0.3353  341.779   6.6956  346.785   6.0166 -5.005127 9.001650 
1 1 1   11    4    8 o  360.497   4.1199   10.446   0.2387   10.421   0.3377   10.471   0.3374  359.999   5.8373  360.856   5.8178 -0.8576965 8.241391 
1 1 1   11    4    9 o   76.269   7.5607   0.4727   0.0914   0.5398   0.1300   0.4069   0.1287   81.221   10.181   70.079   11.850 11.14144 15.62297 
1 1 1   11    4   10 o  229.917   5.4054   4.2516   0.1997   4.0364   0.2720   4.5031   0.2941  223.917   7.5604  236.497   7.7391 -12.57915 10.81914 
1 1 1   11    4   11 o  202.355   6.0197   3.2959   0.1958   3.0848   0.2945   3.4629   0.2620  195.525   9.3726  207.292   7.8655 -11.76753 12.23567 
1 1 1   11    4   12 o  229.920   5.8058   4.2586   0.2145   3.9455   0.3027   4.5746   0.3041  220.976   8.5233  238.027   7.9493 -17.05063 11.65500 
1 1 1   11    4   13 o   42.486   14.812   0.1353   0.1242   0.2469   0.1747   0.0212   0.1766   54.663   17.546   38.961   16.448 15.70166 24.04966 
1 1 1   11    4   14 o   81.775   11.744   0.5671   0.1499   0.4971   0.2004   0.6559   0.2258   74.475   17.108   85.876   16.965 -11.40139 24.09305 
1 1 1   11    4   15 o   48.174   15.497   0.2109   0.1362   0.1038   0.1980   0.3072   0.1877   42.979   17.722   56.630   18.189 -13.65038 25.39501 
1 1 1   11    4   16 o   33.343   13.943   0.0666   0.1250  -0.0296   0.1745   0.1680   0.1792   32.163   14.775   42.263   17.070 -10.09954 22.57658 
1 1 1   11    4   17 o   45.009   16.697   0.2946   0.1607   0.3093   0.2416   0.2829   0.2152   41.802   18.432   41.461   17.849 0.3412056 25.65768 
1 1 1   11    4   18 o   48.024   16.269   0.4080   0.1495   0.1411   0.2224   0.6280   0.2020   30.215   14.660   53.227   18.861 -23.01185 23.88873 
1 1 1   11    4   19 o   21.557   10.756   0.0053   0.1512   0.1109   0.2245  -0.0823   0.2045   23.597   11.944   21.226   10.810 2.370766 16.10938 
1 1 1   11    5    0 o  273.760   5.3145   6.0299   0.2336   6.0299   0.2336   6.0299   0.2336  273.760   5.3145  273.760   5.3145 0.000000 0.000000 
1 1 1   11    5    1 o  342.709   3.7557   9.4389   0.2068   9.5158   0.2925   9.3620   0.2925  344.068   5.2907  341.274   5.3334 2.793854 7.512375 
1 1 1   11    5    2 o  458.975   3.7174   16.930   0.2742   16.632   0.3847   17.238   0.3909  454.861   5.2623  463.078   5.2533 -8.217285 7.435669 
1 1 1   11    5    3 o  413.920   3.7706   13.770   0.2508   13.396   0.3522   14.156   0.3573  408.193   5.3691  419.613   5.2982 -11.42026 7.543035 
1 1 1   11    5    4 o  390.822   3.7806   12.277   0.2374   12.324   0.3355   12.229   0.3361  391.509   5.3322  390.006   5.3627 1.502960 7.562488 
1 1 1   11    5    5 o  415.207   3.9042   13.857   0.2605   14.285   0.3700   13.435   0.3668  421.511   5.4627  408.779   5.5838 12.73260 7.811473 
1 1 1   11    5    6 o  267.121   4.1291   5.7352   0.1772   5.7062   0.2492   5.7650   0.2522  266.396   5.8208  267.764   5.8604 -1.369019 8.259935 
1 1 1   11    5    7 o  287.783   4.4710   6.6572   0.2068   6.4736   0.2917   6.8425   0.2931  283.725   6.3988  291.702   6.2523 -7.977051 8.946305 
1 1 1   11    5    8 f  217.333   4.8259   3.7971   0.1685   3.6120   0.2345   3.9950   0.2424  211.912   6.8859  222.867   6.7689 -10.95491 9.655777 
1 1 1   11    5    9 o  210.018   5.1734   3.5465   0.1746   3.6123   0.2496   3.4836   0.2443  211.880   7.3318  208.073   7.3061 3.806854 10.35056 
1 1 1   11    5   10 o   80.844   9.1556   0.5334   0.1168   0.5138   0.1581   0.5570   0.1735   78.723   12.944   81.912   13.664 -3.188820 18.82150 
1 1 1   11    5   11 o  104.269   8.4454   0.8824   0.1403   0.8020   0.2206   0.9370   0.1818   98.389   14.378  107.156   10.700 -8.766815 17.92224 
1 1 1   11    5   12 o  317.869   5.3549   8.1378   0.2735   7.8390   0.3854   8.4412   0.3883  311.584   7.6970  323.377   7.4719 -11.79312 10.72721 
1 1 1   11    5   13 o   94.424   9.7481   0.7342   0.1458   0.5772   0.1960   0.9285   0.2181   82.060   15.431  105.352   13.169 -23.29180 20.28686 
1 1 1   11    5   14 o   51.818   15.330   0.2352   0.1366   0.2632   0.1973   0.2095   0.1893   55.374   18.688   51.093   18.245 4.280987 26.11725 
1 1 1   11    5   15 o   67.423   13.661   0.4141   0.1429   0.4677   0.2065   0.3649   0.1981   68.790   18.345   60.747   18.569 8.043453 26.10296 
1 1 1   11    5   16 o   72.399   12.999   0.5108   0.1457   0.3382   0.2072   0.6797   0.2049   52.658   19.051   79.573   16.562 -26.91510 25.24372 
1 1 1   11    5   17 o   48.446   17.038   0.3504   0.1645   0.3835   0.2420   0.3220   0.2243   44.282   18.992   42.345   18.225 1.937313 26.32223 
1 1 1   11    5   18 o   39.641   15.752   0.3050   0.1500   0.5274   0.2221   0.1183   0.2035   43.199   18.351   29.531   14.254 13.66819 23.23630 
1 1 1   11    5   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6    0 o   64.380   7.2239   0.3456   0.0723   0.3456   0.0723   0.3456   0.0723   64.380   7.2239   64.380   7.2239 0.000000 0.000000 
1 1 1   11    6    1 o  710.796   3.6425   40.604   0.4161   40.512   0.5867   40.698   0.5901  709.906   5.1433  711.528   5.1605 -1.621521 7.285877 
1 1 1   11    6    2 o  324.296   3.7504   8.4525   0.1954   8.3567   0.2745   8.5510   0.2784  322.409   5.2976  326.136   5.3115 -3.727325 7.501775 
1 1 1   11    6    3 o  230.125   4.2344   4.2567   0.1566   4.2941   0.2226   4.2201   0.2203  231.089   5.9940  229.089   5.9848 2.000198 8.470334 
1 1 1   11    6    4 o  460.793   3.8877   17.066   0.2879   16.501   0.4019   17.661   0.4125  453.029   5.5212  468.683   5.4769 -15.65433 7.776861 
1 1 1   11    6    5 o  475.715   3.9490   18.189   0.3019   18.416   0.4273   17.963   0.4265  478.602   5.5564  472.671   5.6153 5.931488 7.899721 
1 1 1   11    6    6 o  118.486   4.9797   1.1286   0.0948   1.1530   0.1355   1.1051   0.1327  119.524   7.0875  117.004   7.0912 2.519539 10.02584 
1 1 1   11    6    7 o   38.637   11.061   0.1230   0.0722   0.2192   0.1084   0.0465   0.0967   51.173   13.122   32.231   12.698 18.94163 18.26000 
1 1 1   11    6    8 o  178.795   5.1506   2.5701   0.1480   2.6064   0.2113   2.5351   0.2074  179.999   7.3037  177.524   7.2688 2.474823 10.30438 
1 1 1   11    6    9 o  432.968   4.9946   15.073   0.3475   15.176   0.4929   14.971   0.4900  434.299   7.0631  431.356   7.0686 2.942780 9.992644 
1 1 1   11    6   10 o  144.493   6.3293   1.6800   0.1470   1.5069   0.2021   1.8743   0.2141  136.418   9.2746  152.264   8.7866 -15.84564 12.77589 
1 1 1   11    6   11 o  161.383   6.4948   2.0974   0.1684   2.1181   0.2509   2.0805   0.2272  161.662   9.7036  160.334   8.8540 1.327942 13.13596 
1 1 1   11    6   12 o  112.140   8.6603   1.0232   0.1549   0.8755   0.2138   1.1861   0.2246  102.763   13.257  120.198   11.778 -17.43444 17.73330 
1 1 1   11    6   13 o  145.164   8.0397   1.7165   0.1868   1.7489   0.2686   1.6861   0.2600  145.485   11.583  142.889   11.420 2.595291 16.26610 
1 1 1   11    6   14 o   55.421   15.252   0.2732   0.1401   0.3446   0.2019   0.2067   0.1946   61.586   18.730   50.932   18.459 10.65414 26.29758 
1 1 1   11    6   15 o   87.340   10.898   0.6649   0.1496   0.7283   0.2188   0.6092   0.2051   87.699   16.120   79.702   16.552 7.996330 23.10469 
1 1 1   11    6   16 o   53.118   15.920   0.3121   0.1466   0.3637   0.2008   0.2532   0.2146   53.975   18.833   46.421   18.704 7.554028 26.54325 
1 1 1   11    6   17 o   28.101   13.165   0.0042   0.1493  -0.1950   0.2008   0.2504   0.2232   25.795   12.791   38.776   17.369 -12.98143 21.57003 
1 1 1   11    6   18 o   31.038   14.007   0.1592   0.1483   0.3767   0.2228  -0.0137   0.1987   36.436   16.722   26.271   12.971 10.16495 21.16297 
1 1 1   11    7    0 o  252.834   5.0874   5.1441   0.2065   5.1441   0.2065   5.1441   0.2065  252.834   5.0874  252.834   5.0874 0.000000 0.000000 
1 1 1   11    7    1 o  158.445   3.7833   2.0177   0.0963   1.9190   0.1347   2.1209   0.1378  154.499   5.4270  162.424   5.2784 -7.924606 7.570611 
1 1 1   11    7    2 o  567.293   4.1476   25.867   0.3781   26.013   0.5339   25.720   0.5355  568.794   5.8414  565.580   5.8922 3.213867 8.296963 
1 1 1   11    7    3 o  519.641   3.8813   21.703   0.3241   21.863   0.4573   21.541   0.4594  521.479   5.4570  517.621   5.5234 3.857178 7.764428 
1 1 1   11    7    4 o  317.419   4.1593   8.0983   0.2122   8.0911   0.2978   8.1057   0.3023  317.226   5.8414  317.509   5.9257 -0.2822571 8.320782 
1 1 1   11    7    5 o  139.505   4.3695   1.5643   0.0980   1.8361   0.1422   1.3191   0.1351  151.119   5.8573  127.905   6.5952 23.21353 8.820730 
1 1 1   11    7    6 o  278.032   4.2150   6.2132   0.1883   6.4951   0.2708   5.9492   0.2621  284.222   5.9290  272.015   5.9952 12.20746 8.431834 
1 1 1   11    7    7 o  286.115   4.3631   6.5800   0.2006   6.5407   0.2792   6.6218   0.2884  285.210   6.0922  286.967   6.2540 -1.756348 8.730832 
1 1 1   11    7    8 o  481.023   4.4273   18.600   0.3422   18.343   0.4867   18.851   0.4813  477.576   6.3421  484.162   6.1858 -6.585846 8.859267 
1 1 1   11    7    9 o  306.041   4.5937   7.5301   0.2259   7.4977   0.3236   7.5609   0.3156  305.287   6.5961  306.580   6.4051 -1.293091 9.194176 
1 1 1   11    7   10 o   86.934   8.5195   0.6147   0.1175   0.5939   0.1630   0.6372   0.1695   84.861   12.312   87.957   12.331 -3.096291 17.42520 
1 1 1   11    7   11 o  246.290   5.8804   4.8837   0.2327   4.6030   0.3382   5.1361   0.3208  238.811   8.8131  252.371   7.9091 -13.55969 11.84164 
1 1 1   11    7   12 o   89.729   10.271   0.6619   0.1454   0.6697   0.2035   0.6539   0.2079   89.241   14.703   88.019   15.252 1.221436 21.18522 
1 1 1   11    7   13 o  164.586   7.8574   2.2011   0.2078   1.8409   0.3026   2.5225   0.2859  148.658   12.793  175.249   10.195 -26.59065 16.35844 
1 1 1   11    7   14 o  159.297   7.2972   2.0753   0.1868   2.0722   0.2650   2.0785   0.2634  157.371   10.539  157.662   10.454 -0.2909241 14.84478 
1 1 1   11    7   15 o  114.190   8.7046   1.1061   0.1585   1.0527   0.2286   1.1556   0.2200  107.542   13.527  113.924   12.209 -6.381760 18.22174 
1 1 1   11    7   16 o   46.998   15.694   0.2475   0.1391   0.5323   0.2062   0.0094   0.1885   65.647   18.660   33.581   15.401 32.06687 24.19477 
1 1 1   11    7   17 o   53.261   16.756   0.4133   0.1600   0.3359   0.2239   0.4940   0.2286   41.834   18.105   49.559   19.524 -7.725372 26.62693 
1 1 1   11    7   18 o   30.051   13.678   0.1431   0.1451   0.0746   0.2026   0.2151   0.2078   27.948   13.655   31.479   14.981 -3.531824 20.27106 
1 1 1   11    8    0 f  157.085   5.8055   1.9916   0.1461   1.9916   0.1461   1.9916   0.1461  157.085   5.8055  157.085   5.8055 0.000000 0.000000 
1 1 1   11    8    1 o  464.594   3.8476   17.348   0.2873   17.678   0.4081   17.024   0.4045  468.928   5.4151  460.167   5.4696 8.760956 7.696727 
1 1 1   11    8    2 o  257.294   3.6802   5.3205   0.1522   5.3005   0.2142   5.3408   0.2162  256.778   5.1917  257.751   5.2190 -0.9729614 7.361505 
1 1 1   11    8    3 o  324.162   4.2756   8.4460   0.2227   8.7929   0.3273   8.1469   0.3039  330.692   6.1594  318.321   5.9418 12.37091 8.558209 
1 1 1   11    8    4 o  497.775   4.2036   19.915   0.3363   19.375   0.4718   20.473   0.4793  490.891   5.9813  504.621   5.9108 -13.73029 8.409109 
1 1 1   11    8    5 o  309.750   4.0946   7.7114   0.2038   7.7295   0.2900   7.6937   0.2866  310.066   5.8192  309.350   5.7643 0.7163391 8.190878 
1 1 1   11    8    6 o  656.247   4.0238   34.613   0.4243   34.900   0.6034   34.333   0.5968  658.865   5.6994  653.486   5.6833 5.378845 8.048735 
1 1 1   11    8    7 o  371.181   4.7216   11.075   0.2816   10.779   0.3890   11.402   0.4083  366.105   6.6116  376.529   6.7483 -10.42352 9.447318 
1 1 1   11    8    8 o  245.597   5.0945   4.8494   0.2011   5.0751   0.2983   4.6614   0.2722  251.164   7.3899  240.725   7.0367 10.43973 10.20423 
1 1 1   11    8    9 o  110.463   6.6088   0.9852   0.1168   0.9311   0.1626   1.0428   0.1678  107.081   9.5507  113.402   9.2889 -6.321037 13.32295 
1 1 1   11    8   10 o  460.533   5.1058   17.060   0.3779   17.370   0.5393   16.760   0.5296  464.457   7.2257  456.229   7.2236 8.227417 10.21715 
1 1 1   11    8   11 o  120.156   7.9442   1.1697   0.1525   1.2671   0.2288   1.0918   0.2046  124.531   11.568  115.592   11.153 8.939056 16.06855 
1 1 1   11    8   12 o  203.705   6.3557   3.3491   0.2081   3.2897   0.2898   3.4122   0.2989  201.451   8.9515  205.144   9.0665 -3.692520 12.74089 
1 1 1   11    8   13 o  213.329   6.9335   3.6919   0.2377   3.8139   0.3368   3.5707   0.3355  215.839   9.7094  208.725   10.003 7.114578 13.94056 
1 1 1   11    8   14 o   62.754   14.498   0.3527   0.1433   0.3959   0.2191   0.3205   0.1893   64.872   19.468   59.051   18.173 5.820667 26.63212 
1 1 1   11    8   15 o   31.470   13.456   0.0272   0.1208   0.0855   0.1711  -0.0309   0.1707   38.959   16.302   33.113   14.978 5.845810 22.13820 
1 1 1   11    8   16 o   53.848   15.383   0.3262   0.1397   0.4439   0.2054   0.2247   0.1907   57.733   19.060   43.468   17.590 14.26543 25.93642 
1 1 1   11    8   17 o   48.764   16.895   0.3683   0.1615   0.3140   0.2289   0.4221   0.2278   40.248   17.834   45.217   18.858 -4.968849 25.95497 
1 1 1   11    8   18 o   35.225   14.875   0.2498   0.1445   0.3619   0.2139   0.1557   0.1961   35.244   16.252   29.509   14.179 5.734486 21.56835 
1 1 1   11    9    0 o  664.216   5.1832   35.465   0.5532   35.465   0.5532   35.465   0.5532  664.216   5.1832  664.216   5.1832 0.000000 0.000000 
1 1 1   11    9    1 o  477.432   3.6161   18.319   0.2774   18.112   0.3904   18.530   0.3944  474.675   5.1175  480.121   5.1116 -5.445251 7.233075 
1 1 1   11    9    2 o  1308.53   4.4329  137.626   0.9321  137.929   1.3151  137.319   1.3214  1309.76   6.2483  1306.85   6.2921 2.903076 8.867436 
1 1 1   11    9    3 o  201.132   4.1685   3.2514   0.1347   3.1814   0.1921   3.3192   0.1890  198.922   6.0109  203.190   5.7875 -4.268173 8.344220 
1 1 1   11    9    4 o  310.381   4.1946   7.7428   0.2092   7.9388   0.2989   7.5546   0.2930  314.238   5.9191  306.538   5.9470 7.699524 8.390623 
1 1 1   11    9    5 o  328.509   4.3609   8.6739   0.2302   8.6569   0.3246   8.6912   0.3266  328.135   6.1555  328.782   6.1810 -0.6477661 8.723234 
1 1 1   11    9    6 o  356.857   4.1665   10.235   0.2389   10.254   0.3303   10.215   0.3461  357.134   5.7550  356.439   6.0420 0.6949463 8.344228 
1 1 1   11    9    7 o  495.619   4.3358   19.744   0.3453   19.519   0.4868   19.972   0.4899  492.692   6.1489  498.383   6.1171 -5.691132 8.673409 
1 1 1   11    9    8 o  435.018   5.2240   15.215   0.3652   14.881   0.5205   15.539   0.5125  430.065   7.5321  439.490   7.2560 -9.424835 10.45860 
1 1 1   11    9    9 o  645.855   4.6294   33.538   0.4805   33.412   0.6791   33.665   0.6799  644.417   6.5577  646.862   6.5405 -2.444763 9.261834 
1 1 1   11    9   10 o  237.441   5.5295   4.5361   0.2110   4.2178   0.2929   4.8792   0.3041  228.794   7.9676  246.101   7.6902 -17.30765 11.07347 
1 1 1   11    9   11 o   73.355   12.575   0.4491   0.1429   0.6243   0.2117   0.3024   0.1937   86.094   15.888   60.413   18.340 25.68114 24.26478 
1 1 1   11    9   12 o   69.870   11.998   0.4099   0.1299   0.3353   0.1846   0.4829   0.1827   62.517   17.618   75.092   15.650 -12.57454 23.56510 
1 1 1   11    9   13 o   78.931   12.236   0.5279   0.1502   0.4950   0.2114   0.5614   0.2133   74.530   17.882   79.701   17.164 -5.171738 24.78680 
1 1 1   11    9   14 o   82.148   11.235   0.5789   0.1444   0.7164   0.2093   0.4538   0.1996   89.452   15.097   69.519   17.790 19.93299 23.33240 
1 1 1   11    9   15 o   58.775   13.706   0.3299   0.1271   0.3610   0.1842   0.3017   0.1756   58.478   17.912   53.856   17.613 4.621883 25.12104 
1 1 1   11    9   16 o   29.565   13.319   0.0153   0.1334   0.0268   0.1893   0.0039   0.1880   33.405   15.362   32.498   15.073 0.9067993 21.52161 
1 1 1   11    9   17 o   42.779   16.276   0.2871   0.1548   0.1930   0.2178   0.3832   0.2201   35.593   16.408   43.399   18.343 -7.805908 24.61104 
1 1 1   11    9   18 o   31.434   14.016   0.1926   0.1436   0.3553   0.2074   0.0426   0.1991   34.529   15.950   26.351   13.006 8.177494 20.58017 
1 1 1   11   10    0 o  444.811   5.4916   15.910   0.3924   15.910   0.3924   15.910   0.3924  444.811   5.4916  444.811   5.4916 0.000000 0.000000 
1 1 1   11   10    1 o  328.463   4.3226   8.6713   0.2282   8.4758   0.3004   8.9380   0.3508  324.702   5.7562  333.410   6.5480 -8.708893 8.718369 
1 1 1   11   10    2 o  626.933   3.7445   31.588   0.3772   31.117   0.5284   32.078   0.5388  622.171   5.2845  631.706   5.3078 -9.534912 7.489900 
1 1 1   11   10    3 o  556.042   3.9384   24.849   0.3519   24.912   0.4981   24.785   0.4973  556.683   5.5676  555.266   5.5732 1.416016 7.877724 
1 1 1   11   10    4 o  421.623   4.0239   14.287   0.2726   14.489   0.3883   14.090   0.3828  424.544   5.6923  418.659   5.6905 5.884247 8.048829 
1 1 1   11   10    5 o  226.549   4.4692   4.1252   0.1627   3.9069   0.2476   4.2912   0.2159  220.423   6.9888  231.036   5.8146 -10.61261 9.091398 
1 1 1   11   10    6 o   96.938   5.9027   0.7583   0.0915   0.8762   0.1318   0.6484   0.1272  104.070   7.9390   89.320   8.9829 14.74976 11.98834 
1 1 1   11   10    7 o  241.621   4.6192   4.6929   0.1794   4.7775   0.2593   4.6151   0.2484  243.735   6.6190  239.563   6.4520 4.172699 9.243361 
1 1 1   11   10    8 f  317.379   4.6797   8.0980   0.2387   8.2974   0.3401   7.9044   0.3350  321.178   6.5891  313.475   6.6511 7.703186 9.362322 
1 1 1   11   10    9 o  420.475   4.7245   14.216   0.3192   13.853   0.4491   14.588   0.4539  414.905   6.7350  425.778   6.6341 -10.87311 9.453690 
1 1 1   11   10   10 o  228.056   5.7495   4.1856   0.2107   4.1878   0.2941   4.1833   0.3021  227.942   8.0280  227.801   8.2516 0.1414642 11.51252 
1 1 1   11   10   11 o  249.802   6.5188   5.0306   0.2617   5.0235   0.3652   5.0381   0.3751  249.229   9.1190  249.548   9.3545 -0.3192749 13.06379 
1 1 1   11   10   12 o   73.443   12.637   0.4546   0.1438   0.3415   0.2063   0.5615   0.2005   63.125   18.876   80.884   15.989 -17.75874 24.73758 
1 1 1   11   10   13 o   92.043   10.140   0.7055   0.1475   0.5975   0.2155   0.8007   0.2023   82.143   16.890   96.959   13.336 -14.81582 21.52030 
1 1 1   11   10   14 o   60.581   13.756   0.3311   0.1309   0.5257   0.2040   0.1950   0.1706   74.702   17.327   47.999   17.299 26.70309 24.48487 
1 1 1   11   10   15 o   49.900   15.077   0.2496   0.1311   0.1952   0.1906   0.2986   0.1807   45.386   17.842   52.771   17.883 -7.385647 25.26164 
1 1 1   11   10   16 o   45.575   15.976   0.2539   0.1446  -0.0349   0.2139   0.4967   0.1962   32.187   15.284   60.885   18.452 -28.69851 23.95979 
1 1 1   11   10   17 o   23.750   11.546  -0.0939   0.1397  -0.0175   0.2047  -0.1606   0.1913   29.109   14.109   25.387   12.570 3.722795 18.89630 
1 1 1   11   10   18 o   30.096   13.722   0.1829   0.1468   0.2611   0.2031   0.0974   0.2124   30.794   14.698   26.900   13.306 3.894844 19.82583 
1 1 1   11   11    0 o  491.079   5.1224   19.388   0.4041   19.388   0.4041   19.388   0.4041  491.079   5.1224  491.079   5.1224 0.000000 0.000000 
1 1 1   11   11    1 o  618.860   3.6940   30.779   0.3674   30.492   0.5157   31.074   0.5235  615.912   5.2100  621.759   5.2395 -5.846375 7.388951 
1 1 1   11   11    2 o  432.672   3.8523   15.045   0.2678   15.109   0.3786   14.981   0.3790  433.549   5.4341  431.697   5.4632 1.852631 7.705555 
1 1 1   11   11    3 o  384.016   3.9575   11.852   0.2442   11.687   0.3445   12.019   0.3463  381.287   5.6225  386.666   5.5727 -5.379150 7.916296 
1 1 1   11   11    4 o   80.197   5.7237   0.5196   0.0733   0.3973   0.1036   0.6422   0.1037   69.630   9.5053   89.070   7.3084 -19.43962 11.99017 
1 1 1   11   11    5 o  353.689   4.0328   10.054   0.2292   10.083   0.3253   10.025   0.3230  354.155   5.7159  353.138   5.6922 1.016663 8.066788 
1 1 1   11   11    6 o  480.632   4.6691   18.568   0.3606   17.599   0.5142   19.507   0.5059  467.814   6.8400  492.543   6.3914 -24.72974 9.361437 
1 1 1   11   11    7 o   82.588   7.3694   0.5530   0.0968   0.6014   0.1423   0.5114   0.1320   85.775   10.546   78.971   10.676 6.804359 15.00607 
1 1 1   11   11    8 o  248.091   5.1284   4.9489   0.2045   5.0648   0.2992   4.8474   0.2800  250.884   7.4217  245.454   7.0994 5.429596 10.27050 
1 1 1   11   11    9 o   92.700   8.4610   0.6980   0.1247   0.7009   0.1875   0.6957   0.1668   92.222   13.016   92.121   11.523 0.1011124 17.38339 
1 1 1   11   11   10 o  407.998   5.2813   13.395   0.3463   13.476   0.4940   13.317   0.4855  408.916   7.5173  406.507   7.4325 2.409119 10.57126 
1 1 1   11   11   11 o  167.734   7.8274   2.2730   0.2110   2.4825   0.2982   2.0629   0.2986  174.567   10.680  158.826   11.783 15.74036 15.90282 
1 1 1   11   11   12 o  111.084   8.7295   1.0092   0.1546   0.9470   0.2227   1.0670   0.2147  106.345   13.325  113.392   11.963 -7.046577 17.90745 
1 1 1   11   11   13 o   34.995   14.032   0.0574   0.1201   0.0704   0.1757   0.0460   0.1646   40.975   16.771   38.543   16.048 2.431938 23.21199 
1 1 1   11   11   14 o   76.872   10.883   0.5119   0.1307   0.6582   0.1929   0.3877   0.1777   85.068   14.637   63.644   17.036 21.42388 22.46042 
1 1 1   11   11   15 o   44.099   15.402   0.1942   0.1343   0.2196   0.1916   0.1697   0.1884   46.276   17.976   43.126   17.474 3.150208 25.06926 
1 1 1   11   11   16 o   41.630   15.498   0.2091   0.1387   0.4768   0.2138   0.0147   0.1822   56.309   19.446   31.865   14.800 24.44452 24.43737 
1 1 1   11   11   17 o   42.451   16.746   0.3079   0.1684   0.2048   0.2384   0.4107   0.2380   35.284   16.563   42.642   18.561 -7.357971 24.87678 
1 1 1   11   11   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   12    0 o  387.154   5.7059   12.055   0.3548   12.055   0.3548   12.055   0.3548  387.154   5.7059  387.154   5.7059 0.000000 0.000000 
1 1 1   11   12    1 o  765.934   4.0872   47.148   0.5031   46.317   0.7289   47.904   0.6951  759.057   5.9760  771.969   5.6035 -12.91107 8.192203 
1 1 1   11   12    2 o  323.041   3.9044   8.3867   0.2027   8.3657   0.2956   8.4053   0.2785  322.599   5.7012  323.370   5.3592 -0.7717896 7.824636 
1 1 1   11   12    3 o  293.862   3.9799   6.9401   0.1879   7.1168   0.2722   6.7791   0.2598  297.546   5.6937  290.404   5.5665 7.142426 7.962653 
1 1 1   11   12    4 o  143.808   4.7446   1.6622   0.1096   1.6877   0.1528   1.6353   0.1574  144.883   6.5649  142.611   6.8672 2.271484 9.500301 
1 1 1   11   12    5 o  205.617   4.5181   3.3981   0.1493   3.2545   0.2098   3.5454   0.2125  201.190   6.4897  209.993   6.2960 -8.802124 9.041887 
1 1 1   11   12    6 o  395.051   4.1977   12.544   0.2665   12.197   0.3736   12.903   0.3802  389.494   5.9686  400.599   5.9067 -11.10553 8.397189 
1 1 1   11   12    7 o  200.674   5.1062   3.2375   0.1647   3.0159   0.2335   3.4569   0.2323  193.620   7.5032  207.310   6.9726 -13.69026 10.24279 
1 1 1   11   12    8 o   84.213   7.9654   0.5759   0.1065   0.5261   0.1511   0.6252   0.1502   79.852   12.156   87.385   10.936 -7.533279 16.35147 
1 1 1   11   12    9 o  334.423   4.8429   8.9945   0.2603   9.3092   0.3715   8.6911   0.3648  340.069   6.7974  328.575   6.9080 11.49384 9.691545 
1 1 1   11   12   10 o  341.741   5.3497   9.4001   0.2938   9.2109   0.4071   9.6058   0.4244  338.000   7.4946  345.145   7.6522 -7.144836 10.71103 
1 1 1   11   12   11 o   79.090   12.664   0.5230   0.1555   0.2726   0.2135   0.8063   0.2271   58.390   19.438   98.033   14.880 -39.64285 24.47948 
1 1 1   11   12   12 o  165.120   8.0260   2.2154   0.2130   2.4197   0.3097   2.0320   0.2934  171.279   11.314  156.743   11.732 14.53659 16.29860 
1 1 1   11   12   13 o  131.483   8.3413   1.4243   0.1753   1.3113   0.2445   1.5439   0.2515  124.292   12.408  135.349   11.679 -11.05743 17.04011 
1 1 1   11   12   14 o   75.394   11.303   0.4993   0.1327   0.7934   0.2000   0.2678   0.1774   93.664   13.692   52.864   17.723 40.79969 22.39542 
1 1 1   11   12   15 o   38.826   14.689   0.1398   0.1257   0.0940   0.1749   0.1887   0.1806   37.772   16.172   43.462   17.279 -5.689945 23.66601 
1 1 1   11   12   16 o   46.993   16.478   0.2895   0.1538   0.1276   0.2119   0.4697   0.2236   36.716   16.642   54.017   19.755 -17.30143 25.83008 
1 1 1   11   12   17 o   27.711   12.996   0.0261   0.1461  -0.1405   0.2092   0.1850   0.2043   26.208   13.006   34.390   15.866 -8.181261 20.51553 
1 1 1   11   13    0 o  877.479   6.8031   61.903   0.9592   61.903   0.9592   61.903   0.9592  877.479   6.8031  877.479   6.8031 0.000000 0.000000 
1 1 1   11   13    1 o  276.504   4.5020   6.1447   0.2000   6.4168   0.2870   5.8875   0.2790  282.524   6.3210  270.619   6.4154 11.90552 9.006270 
1 1 1   11   13    2 o  344.360   3.8061   9.5299   0.2106   9.8306   0.2997   9.2365   0.2961  349.718   5.3330  338.984   5.4348 10.73416 7.614347 
1 1 1   11   13    3 o  319.257   3.9456   8.1913   0.2024   8.2039   0.2867   8.1788   0.2859  319.467   5.5838  318.979   5.5774 0.4885864 7.892119 
1 1 1   11   13    4 o  1101.42   4.3076   97.501   0.7624   97.154   1.0758   97.851   1.0807  1099.31   6.0898  1103.25   6.0957 -3.938965 8.616454 
1 1 1   11   13    5 o  351.382   4.4032   9.9238   0.2486   10.347   0.3488   9.4863   0.3545  358.753   6.0504  343.486   6.4223 15.26709 8.823481 
1 1 1   11   13    6 o  486.372   4.8749   19.016   0.3810   19.229   0.5057   18.736   0.5794  489.004   6.4358  482.635   7.4709 6.368317 9.860762 
1 1 1   11   13    7 o  432.713   4.8358   15.053   0.3363   14.596   0.4260   15.808   0.5477  426.016   6.2228  443.249   7.6890 -17.23270 9.891607 
1 1 1   11   13    8 o  160.835   6.2225   2.0810   0.1608   2.0755   0.2196   2.0873   0.2362  160.311   8.5549  160.704   9.1845 -0.3927002 12.55151 
1 1 1   11   13    9 f  246.526   5.3931   4.8896   0.2137   4.5749   0.2922   5.2512   0.3132  238.305   7.6301  255.312   7.6339 -17.00732 10.79329 
1 1 1   11   13   10 o  192.295   6.4194   2.9798   0.1984   2.8950   0.2662   3.0857   0.2975  189.303   8.7498  195.349   9.4769 -6.046326 12.89847 
1 1 1   11   13   11 o  229.113   6.7987   4.2407   0.2503   3.9580   0.3414   4.5695   0.3682  220.747   9.6229  237.177   9.6593 -16.42935 13.63461 
1 1 1   11   13   12 o   87.299   11.164   0.6368   0.1530   0.5430   0.2346   0.7063   0.2019   78.041   18.907   90.976   14.280 -12.93558 23.69373 
1 1 1   11   13   13 o   45.672   14.710   0.1792   0.1227   0.0020   0.1783   0.3386   0.1691   37.016   16.089   60.889   16.757 -23.87297 23.23050 
1 1 1   11   13   14 o   81.072   10.687   0.5759   0.1358   0.5789   0.1975   0.5732   0.1871   77.206   16.426   77.498   15.564 -0.2924652 22.62801 
1 1 1   11   13   15 o   38.655   15.130   0.1396   0.1365  -0.0546   0.1917   0.3395   0.1945   32.037   14.980   52.882   18.528 -20.84532 23.82653 
1 1 1   11   13   16 o   31.380   13.903   0.0628   0.1391   0.2951   0.2042  -0.1382   0.1899   44.218   18.087   27.397   13.350 16.82128 22.48019 
1 1 1   11   13   17 o   40.999   15.892   0.2833   0.1495   0.3984   0.2149   0.1753   0.2081   41.855   17.921   33.308   15.585 8.546146 23.75005 
1 1 1   11   14    0 o  1015.42   8.3483   82.915   1.3620   82.915   1.3620   82.915   1.3620  1015.42   8.3483  1015.42   8.3483 0.000000 0.000000 
1 1 1   11   14    1 o  807.553   4.6822   52.414   0.6076   52.395   0.8931   52.430   0.8291  807.277   6.8844  807.579   6.3886 -0.3016357 9.391970 
1 1 1   11   14    2 o  332.140   4.0417   8.8658   0.2157   8.8658   0.3204   8.8658   0.2917  332.096   6.0045  332.110   5.4663 -0.1397705E-01 8.119996 
1 1 1   11   14    3 f  578.651   4.0035   26.910   0.3723   26.869   0.5349   26.948   0.5184  578.142   5.7575  579.003   5.5719 -0.8608398 8.012152 
1 1 1   11   14    4 o  231.810   4.9823   4.3193   0.1856   4.4291   0.2583   4.2020   0.2669  234.700   6.8479  228.592   7.2655 6.108276 9.984054 
1 1 1   11   14    5 o  423.439   4.1793   14.411   0.2844   14.703   0.4043   14.125   0.4001  427.647   5.8835  419.150   5.9395 8.497803 8.360227 
1 1 1   11   14    6 o  346.912   4.9087   9.6747   0.2737   10.045   0.3906   9.3181   0.3835  353.398   6.8781  340.370   7.0112 13.02753 9.821668 
1 1 1   11   14    7 o  147.442   5.7745   1.7482   0.1368   1.5339   0.1921   1.9692   0.1950  137.755   8.7206  156.427   7.7557 -18.67169 11.67051 
1 1 1   11   14    8 o  426.548   4.6401   14.630   0.3181   14.340   0.4449   14.933   0.4549  422.139   6.5583  430.784   6.5708 -8.644379 9.283730 
1 1 1   11   14    9 f   99.681   8.1362   0.8064   0.1292   0.7488   0.1825   0.8642   0.1830   95.422   12.176  102.773   11.262 -7.350494 16.58641 
1 1 1   11   14   10 o  322.878   5.9104   8.4005   0.3067   8.8244   0.4360   7.9853   0.4314  330.486   8.2096  314.309   8.5416 16.17722 11.84720 
1 1 1   11   14   11 o   34.251   14.659  -0.0001   0.1437   0.0740   0.2039  -0.0732   0.2025   44.436   18.112   37.116   16.590 7.320129 24.56171 
1 1 1   11   14   12 o   60.202   13.832   0.3150   0.1310   0.4135   0.1985   0.2391   0.1744   68.063   17.906   53.340   17.559 14.72308 25.07880 
1 1 1   11   14   13 o  130.697   7.7809   1.4113   0.1627   1.6714   0.2371   1.1800   0.2236  140.689   10.566  117.237   12.039 23.45213 16.01814 
1 1 1   11   14   14 o   42.889   14.712   0.1697   0.1223   0.1556   0.1696   0.1850   0.1765   43.148   16.869   45.392   17.354 -2.243896 24.20217 
1 1 1   11   14   15 o   35.074   14.553   0.0953   0.1347   0.0646   0.1967   0.1224   0.1849   36.410   16.306   38.620   16.582 -2.209572 23.25646 
1 1 1   11   14   16 o   51.883   15.732   0.3375   0.1426   0.2131   0.1956   0.4784   0.2082   39.884   17.090   55.460   19.186 -15.57576 25.69346 
1 1 1   11   14   17 o   38.578   15.981   0.2807   0.1621   0.5307   0.2162  -0.0399   0.2448   46.947   18.825   28.015   13.931 18.93205 23.41908 
1 1 1   11   15    0 o  370.374   7.7549   11.043   0.4611   11.043   0.4611   11.043   0.4611  370.374   7.7549  370.374   7.7549 0.000000 0.000000 
1 1 1   11   15    1 o  329.977   4.4377   8.7511   0.2353   8.7040   0.3313   8.7991   0.3343  329.046   6.2645  330.837   6.2888 -1.791382 8.876543 
1 1 1   11   15    2 o  130.270   4.5868   1.3639   0.0960   1.3137   0.1339   1.4171   0.1377  127.659   6.5511  132.766   6.4554 -5.107025 9.197226 
1 1 1   11   15    3 o  684.143   4.3397   37.618   0.4771   37.865   0.7116   37.416   0.6430  686.271   6.4529  682.231   5.8652 4.040344 8.720144 
1 1 1   11   15    4 o  361.548   4.4815   10.506   0.2604   10.691   0.3574   10.298   0.3801  364.656   6.0984  357.872   6.6102 6.784027 8.993644 
1 1 1   11   15    5 o  149.526   5.7014   1.7975   0.1370   1.8516   0.1881   1.7364   0.2000  151.522   7.7494  146.660   8.5219 4.861755 11.51847 
1 1 1   11   15    6 o  413.407   4.6279   13.739   0.3074   13.960   0.4428   13.533   0.4272  416.611   6.6141  410.208   6.4808 6.403137 9.259903 
1 1 1   11   15    7 o  386.537   4.7553   12.013   0.2954   11.640   0.4136   12.401   0.4220  380.367   6.7657  392.606   6.6894 -12.23959 9.514376 
1 1 1   11   15    8 o   68.442   10.631   0.3869   0.1131   0.3757   0.1627   0.3974   0.1574   66.747   15.474   68.743   14.693 -1.996346 21.33820 
1 1 1   11   15    9 o  260.137   5.4891   5.4473   0.2295   5.4328   0.3269   5.4613   0.3221  259.545   7.8386  260.243   7.7030 -0.6982422 10.98997 
1 1 1   11   15   10 o  126.429   8.7307   1.2997   0.1763   1.3523   0.2523   1.2496   0.2464  128.221   12.401  123.154   12.630 5.066956 17.70010 
1 1 1   11   15   11 o  120.363   9.5253   1.1874   0.1827   1.2952   0.2851   1.1122   0.2381  124.182   14.564  115.465   13.059 8.717209 19.56144 
1 1 1   11   15   12 o   80.604   12.224   0.5531   0.1534   0.5527   0.2555   0.5534   0.1917   77.429   20.291   79.328   15.597 -1.898720 25.59280 
1 1 1   11   15   13 o   36.404   14.202   0.0847   0.1200  -0.0673   0.1846   0.1959   0.1579   33.942   15.441   47.519   16.692 -13.57708 22.73869 
1 1 1   11   15   14 o   62.053   13.681   0.3684   0.1328   0.5050   0.1906   0.2397   0.1850   69.919   17.104   48.702   17.945 21.21696 24.79041 
1 1 1   11   15   15 o   36.108   15.265   0.1041   0.1525   0.1631   0.2367   0.0623   0.1994   41.307   18.229   36.072   16.264 5.234821 24.42968 
1 1 1   11   15   16 o   22.917   11.203  -0.1478   0.1369  -0.4212   0.1991   0.0976   0.1886   22.674   11.450   34.240   15.589 -11.56547 19.34156 
1 1 1   11   16    0 o  382.038   7.8545   11.749   0.4818   11.749   0.4818   11.749   0.4818  382.038   7.8545  382.038   7.8545 0.000000 0.000000 
1 1 1   11   16    1 o  187.196   5.0392   2.8166   0.1516   2.7314   0.2129   2.9043   0.2159  184.309   7.1873  190.054   7.0697 -5.744995 10.08155 
1 1 1   11   16    2 o  460.500   4.4601   17.044   0.3301   17.389   0.4279   16.537   0.5186  465.095   5.7255  453.504   7.1155 11.59052 9.132975 
1 1 1   11   16    3 o  279.525   4.4738   6.2800   0.2010   6.4810   0.2898   6.0938   0.2789  283.919   6.3519  275.308   6.3042 8.611725 8.949233 
1 1 1   11   16    4 o  585.062   4.5611   27.513   0.4288   27.313   0.5965   27.727   0.6169  582.831   6.3687  587.219   6.5376 -4.388245 9.126902 
1 1 1   11   16    5 o  266.178   4.9863   5.6957   0.2133   5.6568   0.3042   5.7333   0.2992  265.197   7.1371  266.991   6.9727 -1.794525 9.977869 
1 1 1   11   16    6 o  159.868   5.6023   2.0552   0.1439   2.3623   0.2094   1.7802   0.1981  171.340   7.6054  148.486   8.3377 22.85437 11.28535 
1 1 1   11   16    7 f  391.044   4.6327   12.295   0.2911   12.409   0.4107   12.180   0.4127  392.719   6.5073  389.065   6.6015 3.654510 9.269547 
1 1 1   11   16    8 o  258.193   5.2459   5.3633   0.2177   5.8292   0.3108   4.9151   0.3049  269.022   7.1902  246.988   7.6815 22.03342 10.52157 
1 1 1   11   16    9 o  191.495   5.8980   2.9538   0.1815   2.7621   0.2539   3.1539   0.2595  184.925   8.5453  197.653   8.1701 -12.72795 11.82255 
1 1 1   11   16   10 o  224.500   6.9660   4.0716   0.2513   4.5555   0.3741   3.6736   0.3393  236.835   9.8295  212.655   9.9278 24.18059 13.97069 
1 1 1   11   16   11 o   98.465   9.9427   0.8004   0.1552   0.7378   0.2226   0.8595   0.2164   92.771   15.478  100.921   13.698 -8.150047 20.66841 
1 1 1   11   16   12 o   80.253   11.098   0.5460   0.1393   0.5369   0.2055   0.5537   0.1894   77.086   17.044   79.021   15.472 -1.935455 23.01877 
1 1 1   11   16   13 o   73.018   11.311   0.4670   0.1284   0.3368   0.1801   0.6015   0.1831   58.875   17.646   81.018   14.604 -22.14261 22.90546 
1 1 1   11   16   14 o   35.243   14.452   0.0817   0.1308   0.2047   0.1833  -0.0457   0.1866   45.593   17.620   33.004   15.205 12.58857 23.27350 
1 1 1   11   16   15 o   49.163   16.001   0.2801   0.1450   0.2563   0.2080   0.3025   0.2021   45.254   18.352   48.167   18.532 -2.913620 26.08098 
1 1 1   11   16   16 o   38.267   15.544   0.1916   0.1495   0.1684   0.2010   0.2202   0.2236   36.674   16.451   38.666   17.347 -1.992725 23.90745 
1 1 1   11   17    0 o  361.401   10.388   10.533   0.6022   10.533   0.6022   10.533   0.6022  361.401   10.388  361.401   10.388 0.000000 0.000000 
1 1 1   11   17    1 o  748.708   5.1239   45.058   0.6165   44.230   0.8831   45.846   0.8610  741.638   7.4095  755.086   7.0960 -13.44800 10.25934 
1 1 1   11   17    2 o  451.394   5.0014   16.378   0.3628   17.214   0.5166   15.564   0.5096  462.686   6.9475  439.947   7.2087 22.73828 10.01166 
1 1 1   11   17    3 o  381.934   4.8078   11.725   0.2951   11.717   0.4479   11.732   0.3922  381.701   7.3024  381.980   6.3898 -0.2798157 9.703317 
1 1 1   11   17    4 o   44.222   11.922   0.1628   0.0867   0.0673   0.1430   0.2182   0.1089   39.067   15.426   51.077   13.181 -12.01017 20.29034 
1 1 1   11   17    5 o  523.442   4.9288   22.027   0.4146   22.062   0.6131   21.998   0.5628  523.681   7.2849  522.973   6.6967 0.7088013 9.895214 
1 1 1   11   17    6 o  181.642   5.4045   2.6532   0.1578   2.6130   0.2229   2.6937   0.2233  180.181   7.6971  182.945   7.5966 -2.763641 10.81450 
1 1 1   11   17    7 o  393.571   4.7376   12.457   0.2996   12.980   0.4242   11.936   0.4233  401.588   6.5727  385.073   6.8410 16.51434 9.486817 
1 1 1   11   17    8 o  296.088   5.1164   7.0544   0.2434   7.0068   0.3429   7.1028   0.3457  294.871   7.2365  296.883   7.2456 -2.012115 10.24036 
1 1 1   11   17    9 o  155.420   6.9231   1.9487   0.1729   1.8757   0.2363   2.0328   0.2536  151.877   9.7346  158.078   10.037 -6.201401 13.98212 
1 1 1   11   17   10 o   35.170   14.378   0.0401   0.1289  -0.0562   0.1688   0.1750   0.1998   34.233   15.235   50.491   18.640 -16.25761 24.07404 
1 1 1   11   17   11 o   92.109   10.441   0.7055   0.1518   0.7111   0.2150   0.7000   0.2145   90.813   15.271   90.051   15.371 0.7616577 21.66736 
1 1 1   11   17   12 o   68.459   13.294   0.4122   0.1410   0.3610   0.1941   0.4694   0.2051   62.385   18.221   71.052   17.956 -8.667072 25.58151 
1 1 1   11   17   13 o   82.529   10.245   0.5906   0.1330   0.7567   0.1937   0.4426   0.1829   91.163   13.638   67.154   16.944 24.00890 21.75124 
1 1 1   11   17   14 o   44.428   15.174   0.1989   0.1301   0.1249   0.1868   0.2687   0.1813   40.371   16.971   49.528   17.835 -9.157333 24.61973 
1 1 1   11   17   15 o   33.041   14.238   0.0698   0.1372   0.2195   0.2012  -0.0604   0.1877   43.029   17.814   30.660   14.486 12.36872 22.96091 
1 1 1   11   17   16 o   50.684   16.398   0.3651   0.1524   0.4216   0.2136   0.3067   0.2174   47.587   18.831   41.322   17.863 6.265636 25.95535 
1 1 1   11   18    0 o   63.017   21.878   0.4180   0.2000   0.4180   0.2000   0.4180   0.2000   63.017   21.878   63.017   21.878 0.000000 0.000000 
1 1 1   11   18    1 o  760.588   5.0748   46.501   0.6203   45.064   0.9725   47.487   0.8054  748.500   8.0849  768.501   6.5212 -20.00134 10.38707 
1 1 1   11   18    2 o   48.241   10.938   0.1949   0.0828   0.2845   0.1183   0.1085   0.1161   58.276   12.963   39.908   14.282 18.36794 19.28772 
1 1 1   11   18    3 o  467.773   4.8589   17.589   0.3652   17.659   0.5128   17.518   0.5203  468.595   6.8102  466.712   6.9376 1.883301 9.721603 
1 1 1   11   18    4 f  227.657   5.1434   4.1667   0.1882   4.1003   0.2588   4.2413   0.2741  225.775   7.1319  229.613   7.4291 -3.838608 10.29828 
1 1 1   11   18    5 o  386.132   5.0819   11.988   0.3153   11.919   0.4203   12.077   0.4770  384.921   6.7947  387.387   7.6618 -2.466431 10.24062 
1 1 1   11   18    6 o  305.812   5.4546   7.5219   0.2681   7.4485   0.3313   7.6611   0.4563  304.234   6.7756  308.343   9.2079 -4.108978 11.43215 
1 1 1   11   18    7 o  273.918   5.7167   6.0378   0.2516   6.2597   0.3140   5.6395   0.4208  278.797   7.0079  264.325   9.9059 14.47232 12.13417 
1 1 1   11   18    8 o  189.955   6.1865   2.9067   0.1888   3.0217   0.2515   2.7580   0.2859  193.503   8.0882  184.442   9.6806 9.060837 12.61479 
1 1 1   11   18    9 o  162.096   7.0947   2.1217   0.1848   1.8639   0.2394   2.5021   0.2908  151.258   9.9028  175.235   10.371 -23.97667 14.33991 
1 1 1   11   18   10 o  103.477   9.7092   0.8800   0.1596   0.8268   0.2153   0.9449   0.2377   99.113   13.898  105.933   14.331 -6.820267 19.96338 
1 1 1   11   18   11 o  117.613   8.1422   1.1351   0.1529   1.2413   0.2098   1.0144   0.2235  122.083   10.803  109.415   12.963 12.66812 16.87407 
1 1 1   11   18   12 o  116.612   8.7163   1.1340   0.1622   1.0608   0.2245   1.2138   0.2344  110.428   12.896  118.460   12.505 -8.031700 17.96278 
1 1 1   11   18   13 o   69.691   12.315   0.4414   0.1329   0.3162   0.1839   0.5782   0.1922   55.662   18.015   77.101   16.037 -21.43803 24.11901 
1 1 1   11   18   14 f   37.769   15.354   0.1149   0.1460   0.1263   0.2028   0.1026   0.2104   40.685   17.414   39.862   17.399 0.8228455 24.61664 
1 1 1   11   18   15 o   31.284   14.376   0.0043   0.1654  -0.0757   0.2133   0.1250   0.2620   31.480   15.035   39.293   18.070 -7.813072 23.50687 
1 1 1   11   19    0 o  500.016   11.696   20.162   0.9386   20.162   0.9386   20.162   0.9386  500.016   11.696  500.016   11.696 0.000000 0.000000 
1 1 1   11   19    1 o   35.191   16.168  -0.1564   0.2090   0.1391   0.3080  -0.4088   0.2846   56.902   22.583   35.838   17.185 21.06386 28.37781 
1 1 1   11   19    2 o  466.342   6.2384   17.487   0.4675   16.308   0.7937   18.114   0.5785  449.978   10.977  474.537   7.5861 -24.55933 13.34315 
1 1 1   11   19    3 o  378.739   4.6365   11.531   0.2822   11.866   0.4151   11.243   0.3848  384.101   6.7252  373.904   6.4037 10.19748 9.286285 
1 1 1   11   19    4 o   85.702   7.6228   0.5957   0.1039   0.5751   0.1461   0.6167   0.1478   83.746   11.130   86.812   10.828 -3.065804 15.52818 
1 1 1   11   19    5 o  421.157   4.7683   14.262   0.3227   14.643   0.4659   13.910   0.4474  426.593   6.7967  415.792   6.6960 10.80139 9.541087 
1 1 1   11   19    6 o   31.057   12.437   0.0372   0.0942   0.1310   0.1384  -0.0439   0.1287   43.576   15.593   30.203   13.379 13.37366 20.54631 
1 1 1   11   19    7 o   85.250   8.7962   0.5926   0.1188   0.5454   0.1664   0.6417   0.1696   80.969   13.246   88.162   12.306 -7.192772 18.08028 
1 1 1   11   19    8 o   68.075   11.719   0.3868   0.1236   0.3682   0.1778   0.4042   0.1719   65.715   16.779   68.902   15.852 -3.187454 23.08331 
1 1 1   11   19    9 o  127.674   7.4508   1.3227   0.1522   1.5764   0.2163   1.0738   0.2142  138.969   9.7472  114.082   11.858 24.88666 15.35008 
1 1 1   11   19   10 o   93.074   10.776   0.7196   0.1582   0.8229   0.2246   0.6179   0.2228   98.348   14.662   84.158   17.060 14.18990 22.49498 
1 1 1   11   19   11 o  106.301   8.6125   0.9339   0.1459   1.0948   0.2069   0.7749   0.2057  113.993   11.448   94.636   13.942 19.35682 18.04003 
1 1 1   11   19   12 o   78.457   11.252   0.5344   0.1378   0.4988   0.1948   0.5701   0.1950   72.502   17.011   78.294   16.038 -5.792038 23.37914 
1 1 1   11   19   13 o   36.418   14.657   0.0893   0.1316   0.2803   0.1870  -0.0983   0.1852   52.172   18.173   31.599   14.759 20.57293 23.41146 
1 1 1   11   19   14 o   39.491   15.454   0.1436   0.1424   0.1312   0.2005   0.1563   0.2024   40.613   17.347   41.947   17.651 -1.333897 24.74868 
1 1 1   11   19   15 o   47.112   15.556   0.2657   0.1368   0.2880   0.1936   0.2433   0.1934   45.804   17.991   43.122   17.616 2.681911 25.17946 
1 1 1   11   20    0 o  199.348   10.662   3.2268   0.3393   3.2268   0.3393   3.2268   0.3393  199.348   10.662  199.348   10.662 0.000000 0.000000 
1 1 1   11   20    1 o  301.485   6.5704   7.3100   0.3183   7.5658   0.4554   7.0655   0.4452  306.576   9.2432  296.261   9.3503 10.31482 13.14776 
1 1 1   11   20    2 o  318.655   4.9744   8.1634   0.2547   8.2147   0.3612   8.1126   0.3593  319.565   7.0339  317.572   7.0397 1.993835 9.951568 
1 1 1   11   20    3 o  293.146   4.6519   6.9086   0.2191   7.1281   0.3074   6.6820   0.3124  297.690   6.4267  288.209   6.7462 9.481354 9.317389 
1 1 1   11   20    4 o  191.469   5.0607   2.9479   0.1557   2.7776   0.2179   3.1256   0.2226  185.777   7.2996  197.082   7.0275 -11.30566 10.13265 
1 1 1   11   20    5 o  264.373   4.8114   5.6208   0.2044   5.8248   0.2891   5.4168   0.2891  269.016   6.6869  259.409   6.9346 9.607574 9.633428 
1 1 1   11   20    6 o   80.020   8.6409   0.5224   0.1094   0.3744   0.1566   0.6634   0.1528   66.594   14.991   89.969   10.784 -23.37507 18.46657 
1 1 1   11   20    7 o  240.378   5.8383   4.6534   0.2255   4.3523   0.3062   5.0107   0.3335  232.210   8.2045  249.136   8.3292 -16.92599 11.69141 
1 1 1   11   20    8 o   87.894   9.5720   0.6333   0.1330   0.5866   0.1851   0.6833   0.1913   83.530   14.302   90.479   13.576 -6.949570 19.71942 
1 1 1   11   20    9 o   67.022   12.083   0.3789   0.1253   0.4642   0.1817   0.3015   0.1731   73.406   15.866   59.330   17.176 14.07576 23.38207 
1 1 1   11   20   10 o   63.015   12.965   0.3419   0.1269   0.3776   0.1746   0.3019   0.1848   65.372   16.590   58.822   17.929 6.550770 24.42715 
1 1 1   11   20   11 o  145.726   6.9225   1.7358   0.1621   2.3152   0.2390   1.2420   0.2206  167.144   8.9300  121.020   11.482 46.12376 14.54586 
1 1 1   11   20   12 o  111.603   8.7292   1.0502   0.1553   0.9512   0.2201   1.1483   0.2191  102.810   13.662  114.333   12.112 -11.52335 18.25811 
1 1 1   11   20   13 o   33.813   14.072   0.0603   0.1265  -0.0179   0.1815   0.1341   0.1763   34.115   15.438   41.509   16.874 -7.393532 22.87027 
1 1 1   11   20   14 o   35.315   14.630   0.0905   0.1358   0.1378   0.1919   0.0429   0.1923   40.404   17.106   35.940   16.108 4.464027 23.49644 
1 1 1   11   20   15 o   47.634   21.480   0.5014   0.3478   1.1527   0.5765   0.1287   0.4362   52.614   25.015   39.243   19.346 13.37069 31.62297 
1 1 1   11   21    0 o  861.608   8.5094   59.763   1.1779   59.763   1.1779   59.763   1.1779  861.608   8.5094  861.608   8.5094 0.000000 0.000000 
1 1 1   11   21    1 o  249.746   7.0196   5.0180   0.2817   5.0643   0.4033   4.9740   0.3937  250.729   10.010  248.495   9.8585 2.234909 14.04987 
1 1 1   11   21    2 o  298.855   5.4590   7.1823   0.2622   6.7720   0.3430   7.7591   0.4066  290.095   7.3572  310.465   8.1503 -20.37076 10.97979 
1 1 1   11   21    3 o  330.594   4.7337   8.7878   0.2515   8.9411   0.3425   8.6085   0.3704  333.369   6.3939  327.064   7.0474 6.304962 9.515653 
1 1 1   11   21    4 o   52.497   11.193   0.2309   0.0915   0.2216   0.1278   0.2407   0.1312   51.672   14.693   53.684   14.752 -2.012383 20.82059 
1 1 1   11   21    5 o   46.788   12.196   0.1836   0.0926   0.2436   0.1358   0.1315   0.1267   54.006   15.075   42.731   14.954 11.27444 21.23380 
1 1 1   11   21    6 o  221.875   5.2338   3.9620   0.1866   3.6590   0.2591   4.2887   0.2690  213.030   7.5681  230.664   7.2574 -17.63370 10.48546 
1 1 1   11   21    7 o  159.176   6.5442   2.0429   0.1674   1.9229   0.2314   2.1746   0.2424  153.864   9.4056  163.688   9.2534 -9.823196 13.19437 
1 1 1   11   21    8 o  124.441   8.0198   1.2585   0.1595   1.3581   0.2130   1.1312   0.2407  128.817   10.377  116.844   13.044 11.97268 16.66810 
1 1 1   11   21    9 o   89.611   9.3825   0.6617   0.1331   0.6729   0.1851   0.6496   0.1915   89.296   13.306   87.451   14.111 1.845406 19.39463 
1 1 1   11   21   10 o   62.930   13.089   0.3438   0.1280   0.4973   0.1800   0.1866   0.1822   75.126   15.426   49.228   17.857 25.89880 23.59742 
1 1 1   11   21   11 o   60.125   12.995   0.3213   0.1219   0.4165   0.1743   0.2303   0.1705   67.109   16.322   51.034   17.372 16.07540 23.83744 
1 1 1   11   21   12 o   77.701   11.695   0.5359   0.1415   0.6213   0.1959   0.4428   0.2046   80.968   15.624   65.988   18.531 14.98047 24.23893 
1 1 1   11   21   13 o   57.709   14.731   0.3297   0.1371   0.2645   0.1949   0.3934   0.1928   50.205   18.429   60.114   18.311 -9.909145 25.97946 
1 1 1   11   21   14 o   38.891   15.180   0.1454   0.1371   0.0727   0.1920   0.2210   0.1959   36.771   16.313   44.541   17.897 -7.769672 24.21627 
1 1 1   11   22    0 o   35.634   21.790   0.0895   0.2376   0.0895   0.2376   0.0895   0.2376   35.634   21.790   35.634   21.790 0.000000 0.000000 
1 1 1   11   22    1 o  367.330   6.4545   10.856   0.3810   10.754   0.5396   10.958   0.5381  365.340   9.1907  368.810   9.0785 -3.469971 12.91857 
1 1 1   11   22    2 o  411.685   4.9337   13.629   0.3264   14.614   0.4721   12.728   0.4518  426.124   6.8944  397.661   7.0694 28.46210 9.874691 
1 1 1   11   22    3 o  415.912   4.5745   13.910   0.3057   13.590   0.4342   14.225   0.4306  410.919   6.5749  420.432   6.3736 -9.512604 9.157087 
1 1 1   11   22    4 o  193.259   5.1039   3.0046   0.1585   3.1415   0.2230   2.8649   0.2253  197.506   7.0270  188.586   7.4349 8.920273 10.23021 
1 1 1   11   22    5 o  105.546   6.9691   0.9014   0.1175   0.8331   0.1630   0.9754   0.1696  101.023   10.182  109.459   9.7438 -8.435303 14.09299 
1 1 1   11   22    6 o  286.076   5.1817   6.5886   0.2382   6.2483   0.3307   6.9557   0.3435  278.308   7.3938  293.659   7.2781 -15.35040 10.37490 
1 1 1   11   22    7 o  131.103   6.9964   1.3915   0.1469   1.3412   0.2109   1.4389   0.2046  128.128   10.332  132.877   9.6484 -4.749832 14.13669 
1 1 1   11   22    8 o  182.460   6.9016   2.6927   0.2024   2.7791   0.2744   2.5898   0.2996  184.881   9.2374  177.868   10.528 7.013336 14.00579 
1 1 1   11   22    9 o   69.027   11.728   0.4038   0.1254   0.2070   0.1767   0.6038   0.1781   50.971   17.673   84.112   13.644 -33.14124 22.32700 
1 1 1   11   22   10 o  111.755   8.3322   1.0312   0.1486   1.2517   0.2086   0.8045   0.2116  122.143   10.739   96.208   14.104 25.93510 17.72707 
1 1 1   11   22   11 o   44.321   14.553   0.1724   0.1198   0.1705   0.1692   0.1743   0.1697   45.910   17.111   46.213   17.155 -0.3030052 24.22956 
1 1 1   11   22   12 o   40.925   15.298   0.1392   0.1354   0.4663   0.2024  -0.1260   0.1822   67.514   18.227   30.757   14.452 36.75687 23.26135 
1 1 1   11   22   13 o   34.276   14.350   0.0641   0.1326   0.0876   0.1977   0.0449   0.1789   39.563   17.069   36.408   15.963 3.155422 23.37004 
1 1 1   11   22   14 o   45.063   16.540   0.2355   0.1570   0.2407   0.2354   0.2314   0.2106   44.536   18.906   44.119   18.243 0.4162979 26.27200 
1 1 1   11   23    0 o  231.527   10.607   4.3521   0.3928   4.3521   0.3928   4.3521   0.3928  231.527   10.607  231.527   10.607 0.000000 0.000000 
1 1 1   11   23    1 o  359.416   6.5623   10.397   0.3790   9.5609   0.5270   11.294   0.5456  344.329   9.5234  374.299   9.0702 -29.96991 13.15161 
1 1 1   11   23    2 o  208.445   5.6211   3.4959   0.1883   3.6443   0.2715   3.3584   0.2613  212.680   7.9451  204.167   7.9647 8.513611 11.24992 
1 1 1   11   23    3 o  249.159   4.7590   4.9936   0.1905   5.3354   0.2701   4.6547   0.2689  257.422   6.5285  240.407   6.9602 17.01540 9.542804 
1 1 1   11   23    4 o  211.343   5.0795   3.5941   0.1725   3.7268   0.2409   3.4544   0.2472  215.070   6.9691  207.023   7.4305 8.047836 10.18729 
1 1 1   11   23    5 o  302.175   4.9419   7.3490   0.2400   7.4527   0.3355   7.2404   0.3434  304.060   6.8655  299.661   7.1315 4.398773 9.899211 
1 1 1   11   23    6 f  261.198   5.4922   5.4965   0.2305   5.2638   0.3198   5.7482   0.3326  255.265   7.7956  266.758   7.7595 -11.49278 10.99916 
1 1 1   11   23    7 o   89.522   8.9965   0.6565   0.1277   0.7170   0.1791   0.5941   0.1820   92.858   12.306   83.958   13.985 8.900002 18.62808 
1 1 1   11   23    8 o   78.655   10.243   0.5141   0.1264   0.3560   0.1677   0.7220   0.1923   63.912   16.283   92.527   13.318 -28.61466 21.03622 
1 1 1   11   23    9 o  117.904   7.5203   1.1375   0.1417   0.9839   0.1953   1.3086   0.2061  108.337   11.388  125.531   10.305 -17.19447 15.35869 
1 1 1   11   23   10 o   36.054   13.921   0.0819   0.1144   0.2299   0.1668  -0.0493   0.1571   51.235   17.186   32.293   14.510 18.94194 22.49225 
1 1 1   11   23   11 o   40.400   14.678   0.1320   0.1232   0.2046   0.1741   0.0593   0.1743   48.260   17.463   38.746   16.347 9.514870 23.92014 
1 1 1   11   23   12 o   35.895   14.502   0.0801   0.1294  -0.0111   0.1894   0.1600   0.1771   35.611   15.971   44.002   17.232 -8.391930 23.49496 
1 1 1   11   23   13 o   38.462   15.342   0.1213   0.1428   0.2574   0.2160   0.0155   0.1903   48.774   19.048   35.477   15.954 13.29669 24.84614 
1 1 1   11   24    0 o  248.423   10.248   5.0089   0.4075   5.0089   0.4075   5.0089   0.4075  248.423   10.248  248.423   10.248 0.000000 0.000000 
1 1 1   11   24    1 o  295.437   6.9210   7.0297   0.3286   7.1906   0.4638   6.8676   0.4656  298.464   9.6702  291.647   9.9336 6.817047 13.86329 
1 1 1   11   24    2 o  159.065   6.3502   2.0373   0.1623   2.1059   0.2353   1.9749   0.2242  161.286   9.1141  156.193   8.9719 5.092834 12.78918 
1 1 1   11   24    3 o  247.383   5.2048   4.9251   0.2069   4.9011   0.2717   4.9583   0.3193  246.635   6.8546  247.945   8.0136 -1.309769 10.54531 
1 1 1   11   24    4 o  375.737   4.6372   11.360   0.2800   11.367   0.3821   11.352   0.4115  375.613   6.3301  375.280   6.8232 0.3332825 9.307310 
1 1 1   11   24    5 o  204.174   5.5008   3.3581   0.1805   3.2715   0.2511   3.4507   0.2596  201.270   7.7625  206.700   7.8165 -5.430496 11.01609 
1 1 1   11   24    6 o  344.679   5.2972   9.5753   0.2934   9.5574   0.4122   9.5937   0.4177  343.836   7.4609  344.463   7.5458 -0.6276550 10.61154 
1 1 1   11   24    7 o  147.830   6.5851   1.7674   0.1564   1.8300   0.2200   1.7035   0.2225  149.691   9.1915  144.288   9.6496 5.403564 13.32658 
1 1 1   11   24    8 o  226.406   6.7759   4.1591   0.2465   3.9475   0.3351   4.4086   0.3640  219.545   9.4986  231.887   9.7670 -12.34236 13.62413 
1 1 1   11   24    9 o  100.240   8.2356   0.8293   0.1315   0.8509   0.1816   0.8055   0.1906  100.335   11.469   97.145   12.501 3.190468 16.96552 
1 1 1   11   24   10 o   51.272   14.295   0.2373   0.1222   0.3178   0.1771   0.1641   0.1688   58.334   17.502   45.792   17.088 12.54154 24.46039 
1 1 1   11   24   11 f   25.969   12.002  -0.0738   0.1177  -0.0474   0.1660  -0.1005   0.1668   32.584   14.753   30.511   14.167 2.073658 20.45362 
1 1 1   11   24   12 o   71.840   12.523   0.4723   0.1393   0.5218   0.1963   0.4221   0.1977   71.836   17.229   63.491   18.347 8.345139 25.16863 
1 1 1   11   24   13 o   32.677   15.224  -0.0534   0.1952   0.0490   0.2875  -0.1409   0.2657   40.684   18.789   34.625   16.603 6.058876 25.07398 
1 1 1   11   25    0 f   81.189   22.775   0.6529   0.2572   0.6529   0.2572   0.6529   0.2572   81.189   22.775   81.189   22.775 0.000000 0.000000 
1 1 1   11   25    1 o  463.643   6.4004   17.315   0.4769   17.730   0.6801   16.914   0.6688  468.593   9.0317  457.662   9.0943 10.93094 12.81706 
1 1 1   11   25    2 o  255.732   5.4410   5.2648   0.2236   5.2507   0.3151   5.2792   0.3174  255.145   7.6839  255.832   7.7205 -0.6870270 10.89257 
1 1 1   11   25    3 o  297.985   6.1488   7.1543   0.2944   7.6217   0.4307   6.7442   0.4034  307.139   8.7267  288.924   8.6889 18.21442 12.31471 
1 1 1   11   25    4 o  101.967   7.1653   0.8432   0.1167   1.0327   0.1607   0.6318   0.1697  112.638   8.9508   87.255   12.453 25.38319 15.33634 
1 1 1   11   25    5 f   50.119   12.908   0.2131   0.1046   0.4036   0.1441   0.0008   0.1521   69.079   13.462   35.379   15.111 33.69964 20.23787 
1 1 1   11   25    6 o   86.408   8.1862   0.6108   0.1123   0.7278   0.1586   0.4931   0.1590   93.851   10.711   76.340   13.455 17.51128 17.19775 
1 1 1   11   25    7 o   79.562   9.5151   0.5242   0.1192   0.5976   0.1681   0.4499   0.1692   84.079   12.850   72.073   15.089 12.00610 19.81963 
1 1 1   11   25    8 o  102.740   8.7161   0.8706   0.1425   0.9642   0.2051   0.7831   0.1983  106.918   12.154   95.804   13.230 11.11420 17.96517 
1 1 1   11   25    9 f   70.994   10.621   0.4292   0.1174   0.4775   0.1637   0.3779   0.1686   73.391   14.392   64.426   16.280 8.964996 21.72987 
1 1 1   11   25   10 o   35.653   13.878   0.0807   0.1144   0.1218   0.1613   0.0392   0.1622   42.122   16.459   36.981   15.694 5.141750 22.74169 
1 1 1   11   25   11 o   59.042   14.636   0.3268   0.1382   0.2839   0.1963   0.3688   0.1945   54.086   18.636   60.779   18.362 -6.692234 26.16236 
1 1 1   11   25   12 o   38.053   15.170   0.1074   0.1395   0.3174   0.2036  -0.0786   0.1916   54.385   18.965   32.688   15.181 21.69677 24.29275 
1 1 1   11   26    0 o  142.851   14.770   1.7192   0.3308   1.7192   0.3308   1.7192   0.3308  142.851   14.770  142.851   14.770 0.000000 0.000000 
1 1 1   11   26    1 o  289.421   7.8947   6.7623   0.3672   6.8007   0.5233   6.7250   0.5153  289.541   11.248  287.953   11.136 1.588196 15.82770 
1 1 1   11   26    2 o  141.665   6.7273   1.6185   0.1531   1.8343   0.2282   1.4415   0.2066  150.247   9.4988  133.082   9.7282 17.16539 13.59652 
1 1 1   11   26    3 o   60.325   14.433   0.3097   0.1380   0.5309   0.1907   0.0659   0.2001   79.114   15.551   43.967   17.937 35.14685 23.73929 
1 1 1   11   26    4 o  259.607   5.3046   5.4318   0.2213   5.3932   0.3052   5.4747   0.3214  258.318   7.3520  260.192   7.6859 -1.873871 10.63602 
1 1 1   11   26    5 o  141.189   6.0043   1.6095   0.1362   1.7951   0.1902   1.4139   0.1952  148.620   7.9924  131.572   9.2935 17.04767 12.25757 
1 1 1   11   26    6 o   45.457   13.298   0.1746   0.1033   0.1320   0.1443   0.2193   0.1480   43.403   15.869   51.197   16.117 -7.794586 22.61864 
1 1 1   11   26    7 o   77.364   10.309   0.5005   0.1250   0.4811   0.1819   0.5179   0.1720   74.059   15.768   77.402   14.356 -3.342148 21.32430 
1 1 1   11   26    8 o  119.091   7.9534   1.1663   0.1513   1.0074   0.2085   1.3433   0.2201  109.001   12.105  126.614   10.923 -17.61349 16.30439 
1 1 1   11   26    9 o   42.046   14.252   0.1471   0.1147   0.0485   0.1603   0.2507   0.1643   37.724   15.783   52.854   17.021 -15.13078 23.21237 
1 1 1   11   26   10 o   35.469   14.112   0.0728   0.1206   0.0609   0.1699   0.0849   0.1711   38.756   16.233   40.267   16.524 -1.511673 23.16358 
1 1 1   11   26   11 o   81.948   11.074   0.5899   0.1421   0.4960   0.1995   0.6866   0.2024   70.586   17.641   85.436   15.305 -14.85036 23.35446 
1 1 1   11   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   27    0 f   30.079   19.604  -0.0070   0.2302  -0.0070   0.2302  -0.0070   0.2302   30.079   19.604   30.079   19.604 0.000000 0.000000 
1 1 1   11   27    1 o   58.663   16.461   0.2919   0.1615   0.3234   0.2334   0.2629   0.2237   62.828   20.293   58.159   19.899 4.668114 28.42129 
1 1 1   11   27    2 o  143.700   6.7211   1.6670   0.1552   1.5099   0.2333   1.7918   0.2079  135.851   10.773  148.489   8.7517 -12.63747 13.87989 
1 1 1   11   27    3 o   59.558   14.998   0.3037   0.1435   0.4136   0.2032   0.1944   0.2026   69.161   18.077   52.107   18.842 17.05439 26.11141 
1 1 1   11   27    4 o  340.897   4.9686   9.3693   0.2722   9.3375   0.3694   9.4071   0.4026  339.826   6.7639  340.897   7.3498 -1.071045 9.988511 
1 1 1   11   27    5 f   78.511   8.6930   0.5074   0.1078   0.4213   0.1480   0.6050   0.1575   70.227   13.603   85.015   11.849 -14.78814 18.04001 
1 1 1   11   27    6 f   49.351   12.828   0.2099   0.1027   0.3561   0.1487   0.0767   0.1419   63.923   14.772   38.766   15.348 25.15714 21.30203 
1 1 1   11   27    7 o   72.483   10.316   0.4420   0.1168   0.4817   0.1687   0.4056   0.1618   74.194   14.669   67.766   15.229 6.428207 21.14449 
1 1 1   11   27    8 o   54.189   14.282   0.2611   0.1261   0.3554   0.1770   0.1639   0.1798   62.395   17.129   46.968   17.613 15.42690 24.56888 
1 1 1   11   27    9 o   32.806   13.624   0.0365   0.1182   0.0209   0.1708   0.0508   0.1638   37.006   15.914   38.059   15.941 -1.053131 22.52449 
1 1 1   11   27   10 o   47.077   15.021   0.2005   0.1282   0.0673   0.1691   0.3804   0.1965   38.908   16.238   62.416   18.364 -23.50870 24.51358 
1 1 1   11   27   11 o   35.937   14.636   0.0776   0.1330  -0.1113   0.1826   0.2909   0.1941   31.157   14.585   53.476   18.521 -22.31949 23.57447 
1 1 1   11   28    0 o  192.989   13.299   3.1101   0.4080   3.1101   0.4080   3.1101   0.4080  192.989   13.299  192.989   13.299 0.000000 0.000000 
1 1 1   11   28    1 o  109.178   12.302   0.9873   0.2121   0.9963   0.3071   0.9790   0.2932  107.801   18.389  107.088   17.654 0.7124405 25.49121 
1 1 1   11   28    2 o  239.995   5.5871   4.6471   0.2155   4.6005   0.3029   4.6948   0.3066  238.297   7.9096  240.723   7.9259 -2.426910 11.19739 
1 1 1   11   28    3 o   60.843   13.982   0.3176   0.1338   0.3274   0.1854   0.3070   0.1935   61.631   17.750   60.047   18.352 1.584064 25.53135 
1 1 1   11   28    4 o  116.909   6.1801   1.1084   0.1157   1.2096   0.1637   1.0074   0.1635  121.683   8.4251  110.792   9.2681 10.89066 12.52517 
1 1 1   11   28    5 o   89.310   8.3471   0.6554   0.1184   0.7365   0.1569   0.5481   0.1804   94.134   10.556   79.773   14.613 14.36030 18.02671 
1 1 1   11   28    6 o   50.098   12.598   0.2174   0.1013   0.3134   0.1488   0.1344   0.1384   59.629   15.413   42.827   15.558 16.80179 21.89991 
1 1 1   11   28    7 o   69.496   11.553   0.4129   0.1245   0.2327   0.1735   0.6040   0.1787   52.243   17.525   83.444   13.812 -31.20163 22.31394 
1 1 1   11   28    8 o   45.873   14.780   0.1810   0.1239   0.2151   0.1741   0.1460   0.1763   50.405   17.539   45.388   17.344 5.016312 24.66627 
1 1 1   11   28    9 f   80.104   11.318   0.5531   0.1416   0.6268   0.2086   0.4900   0.1929   82.614   16.289   72.499   16.876 10.11530 23.45490 
1 1 1   11   28   10 o   46.067   14.768   0.1937   0.1238   0.3253   0.1767   0.0669   0.1735   57.721   17.516   38.888   16.352 18.83380 23.96270 
1 1 1   11   29    0 o  243.352   10.495   4.8829   0.4087   4.8829   0.4087   4.8829   0.4087  243.352   10.495  243.352   10.495 0.000000 0.000000 
1 1 1   11   29    1 o  107.895   11.028   0.9621   0.1885   0.9482   0.2686   0.9756   0.2646  105.396   16.392  107.131   15.851 -1.734085 22.80226 
1 1 1   11   29    2 o  158.888   6.0295   2.0404   0.1540   2.1009   0.2243   1.9866   0.2117  160.481   8.7313  156.111   8.4690 4.370438 12.16385 
1 1 1   11   29    3 o  137.193   8.4378   1.5371   0.1851   1.4091   0.2606   1.6675   0.2630  130.027   12.633  141.911   11.635 -11.88400 17.17413 
1 1 1   11   29    4 o  136.894   5.8365   1.5161   0.1284   1.6382   0.1799   1.3894   0.1833  141.676   7.9345  130.196   8.8120 11.48007 11.85785 
1 1 1   11   29    5 o  180.657   6.3384   2.6469   0.1840   2.6703   0.2471   2.6178   0.2757  180.783   8.5058  178.327   9.6567 2.456848 12.86852 
1 1 1   11   29    6 o  103.069   7.4444   0.8706   0.1225   0.8303   0.1743   0.9100   0.1722   99.459   11.093  104.437   10.396 -4.978775 15.20259 
1 1 1   11   29    7 o  205.470   6.4899   3.4371   0.2143   3.5452   0.2903   3.3077   0.3177  207.594   8.7016  199.844   9.8914 7.750000 13.17408 
1 1 1   11   29    8 o   44.849   14.659   0.1722   0.1216   0.1570   0.1751   0.1864   0.1690   45.955   17.352   47.838   17.221 -1.883308 24.44733 
1 1 1   11   29    9 o   50.640   15.192   0.2347   0.1335   0.2884   0.1888   0.1810   0.1887   55.402   18.270   47.481   17.993 7.921001 25.64326 
1 1 1   11   30    0 o   41.107   24.463   0.2032   0.2832   0.2032   0.2832   0.2032   0.2832   41.107   24.463   41.107   24.463 0.000000 0.000000 
1 1 1   11   30    1 o  229.641   8.9932   4.2993   0.3319   4.5376   0.4771   4.0758   0.4620  233.912   12.740  221.493   13.037 12.41910 18.22794 
1 1 1   11   30    2 o  192.850   6.7025   3.0138   0.2077   3.1457   0.3293   2.9266   0.2677  195.555   10.518  189.465   8.7917 6.089951 13.70844 
1 1 1   11   30    3 o   68.491   14.103   0.4053   0.1501   0.2452   0.2108   0.5695   0.2136   55.262   19.297   80.487   17.044 -25.22483 25.74606 
1 1 1   11   30    4 o   57.349   10.362   0.2784   0.0920   0.3238   0.1263   0.2271   0.1342   61.200   13.232   51.331   15.194 9.868313 20.14787 
1 1 1   11   30    5 o   33.122   13.254   0.0505   0.1069   0.0965   0.1475  -0.0006   0.1552   40.485   15.759   35.045   15.122 5.439533 21.84112 
1 1 1   11   30    6 o  140.061   6.3269   1.5941   0.1424   1.3747   0.1965   1.8368   0.2067  128.820   9.5595  149.388   8.6463 -20.56833 12.88969 
1 1 1   11   30    7 o   34.360   13.615   0.0625   0.1118  -0.1414   0.1585   0.2644   0.1577   28.825   13.523   54.407   16.556 -25.58237 21.37705 
1 1 1   11   30    8 o  137.500   7.3068   1.5574   0.1609   1.4825   0.2324   1.6263   0.2229  132.080   11.052  139.023   10.044 -6.943146 14.93452 
1 1 1   11   31    0 o  315.589   10.967   8.2960   0.5547   8.2960   0.5547   8.2960   0.5547  315.589   10.967  315.589   10.967 0.000000 0.000000 
1 1 1   11   31    1 o  145.803   10.351   1.7529   0.2409   1.6806   0.3597   1.8117   0.3245  140.171   16.272  146.755   13.927 -6.583908 21.41817 
1 1 1   11   31    2 o  104.855   7.7155   0.8990   0.1291   0.9584   0.1878   0.8458   0.1777  107.336   11.047  100.733   11.167 6.602989 15.70778 
1 1 1   11   31    3 o   49.475   15.558   0.2069   0.1379   0.3434   0.2047   0.0936   0.1866   62.396   18.838   43.591   17.485 18.80441 25.70243 
1 1 1   11   31    4 o   47.563   11.239   0.1944   0.0845   0.1944   0.1149   0.1944   0.1248   47.605   14.052   47.818   14.763 -0.2128754 20.38171 
1 1 1   11   31    5 o   83.147   9.2692   0.5746   0.1217   0.5356   0.1673   0.6185   0.1775   78.730   13.720   84.831   13.473 -6.100998 19.22938 
1 1 1   11   31    6 o   27.503   11.994  -0.0118   0.0998   0.0378   0.1433  -0.0584   0.1390   35.845   14.954   30.013   13.551 5.832098 20.18040 
1 1 1   11   31    7 o   84.989   9.9194   0.6092   0.1329   0.5041   0.1903   0.7094   0.1858   74.323   16.371   90.267   13.199 -15.94363 21.02930 
1 1 1   11   32    0 o   27.190   18.361  -0.0605   0.2340  -0.0605   0.2340  -0.0605   0.2340   27.190   18.361   27.190   18.361 0.000000 0.000000 
1 1 1   11   32    1 o   38.867   15.968   0.0532   0.1600   0.1797   0.2308  -0.0639   0.2220   51.860   19.838   38.984   17.402 12.87656 26.38936 
1 1 1   11   32    2 o   88.948   8.1598   0.6501   0.1153   0.7086   0.1682   0.5982   0.1585   91.892   11.649   84.184   12.060 7.708160 16.76720 
1 1 1   11   32    3 o  159.437   8.1889   2.0796   0.2091   2.1660   0.3058   2.0038   0.2866  161.153   11.891  155.120   11.581 6.033020 16.59846 
1 1 1   11   32    4 o   94.046   7.4937   0.7253   0.1123   0.8218   0.1608   0.6334   0.1569   99.329   10.222   86.628   11.559 12.70187 15.43101 
1 1 1   11   32    5 o   96.174   8.7051   0.7656   0.1331   0.8676   0.1910   0.6694   0.1855  101.173   11.981   88.066   13.542 13.10670 18.08172 
1 1 1   11   32    6 o   84.181   17.477   0.6486   0.2287   0.8095   0.3099   0.4561   0.3389   91.717   21.416   68.977   24.432 22.74023 32.48935 
1 1 1   11   33    0 o   33.615   21.791   0.0687   0.2792   0.0687   0.2792   0.0687   0.2792   33.615   21.791   33.615   21.791 0.000000 0.000000 
1 1 1   11   33    1 o  113.325   12.381   1.0797   0.2218   1.0001   0.3114   1.1617   0.3160  105.990   18.979  115.126   17.643 -9.136047 25.91345 
1 1 1   11   33    2 o  102.217   7.9549   0.8573   0.1296   0.8498   0.1862   0.8644   0.1806  100.559   11.743  101.609   11.250 -1.050407 16.26233 
1 1 1   11   33    3 o  156.474   8.2160   2.0074   0.2059   2.2659   0.2890   1.7411   0.2933  165.014   10.962  143.626   12.844 21.38838 16.88531 
1 1 1   11   33    4 o   88.027   11.992   0.6593   0.1652   0.6448   0.1888   0.7069   0.3415   86.144   14.127   85.230   23.945 0.9139709 27.80185 
1 1 1   11   34    0 o   34.397   25.075  -0.9854   0.8172  -0.9854   0.8172  -0.9854   0.8172   34.397   25.075   34.397   25.075 0.000000 0.000000 
1 1 1   11   34    1 f  120.445   34.554   1.6093   0.7036   1.7157   0.9745   1.4935   1.0170  115.925   41.393  108.363   41.599 7.561424 58.68482 
1 1 1   11   34    2 o  105.155   32.424   1.2084   0.6024   1.2084   0.6024   0.0000   0.0000  105.155   32.424  ?   ?  0.000000 32.42409 
1 1 1   12    1    0 o  450.376   4.8342   16.305   0.3498   16.305   0.3498   16.305   0.3498  450.376   4.8342  450.376   4.8342 0.000000 0.000000 
1 1 1   12    1    1 o  1067.72   3.8421   91.610   0.6592   91.720   0.9326   91.501   0.9320  1068.29   5.4325  1067.02   5.4353 1.274780 7.684710 
1 1 1   12    1    2 o  537.057   3.8566   23.179   0.3328   22.804   0.4673   23.564   0.4742  532.666   5.4588  541.463   5.4501 -8.796509 7.713736 
1 1 1   12    1    3 o  759.365   4.3156   46.344   0.5266   46.160   0.7183   46.557   0.7743  757.775   5.8991  761.002   6.3316 -3.227051 8.653818 
1 1 1   12    1    4 f  588.369   3.6215   27.822   0.3424   27.492   0.4812   28.161   0.4873  584.790   5.1210  591.866   5.1235 -7.076538 7.243974 
1 1 1   12    1    5 o  395.385   4.0626   12.566   0.2581   12.713   0.3565   12.404   0.3742  397.615   5.5799  392.746   5.9290 4.869049 8.141809 
1 1 1   12    1    6 o  252.021   4.0301   5.1053   0.1632   5.1401   0.2289   5.0694   0.2328  252.831   5.6348  251.081   5.7686 1.749695 8.063982 
1 1 1   12    1    7 o  330.234   4.1248   8.7659   0.2189   8.5479   0.3092   8.9849   0.3100  326.036   5.9011  334.272   5.7701 -8.235901 8.253312 
1 1 1   12    1    8 o   69.684   7.0129   0.3945   0.0775   0.3373   0.1108   0.4493   0.1084   63.769   11.220   74.128   9.3016 -10.35843 14.57423 
1 1 1   12    1    9 o  522.980   4.4506   21.987   0.3740   21.277   0.5541   22.582   0.5070  514.296   6.7039  529.901   5.9540 -15.60553 8.966130 
1 1 1   12    1   10 o  448.265   4.8114   16.158   0.3466   16.240   0.5018   16.083   0.4793  449.221   6.9508  447.068   6.6717 2.153015 9.634589 
1 1 1   12    1   11 f  237.737   5.7022   4.5480   0.2178   4.5305   0.3379   4.5605   0.2850  237.029   8.8712  237.938   7.4531 -0.9089355 11.58651 
1 1 1   12    1   12 o  200.599   6.1948   3.2421   0.1997   3.1611   0.2988   3.3075   0.2685  197.726   9.4038  202.397   8.2537 -4.670609 12.51222 
1 1 1   12    1   13 o   77.758   11.868   0.5053   0.1436   0.7705   0.2194   0.3065   0.1899   95.573   14.760   60.114   18.143 35.45973 23.38902 
1 1 1   12    1   14 o  182.507   7.3495   2.7120   0.2156   2.7527   0.3046   2.6711   0.3051  182.387   10.436  179.561   10.620 2.825424 14.88920 
1 1 1   12    1   15 o   47.400   16.125   0.1977   0.1469   0.3102   0.2273   0.1169   0.1925   57.394   20.036   43.697   17.677 13.69704 26.71944 
1 1 1   12    1   16 o   38.628   14.806   0.1308   0.1287   0.2436   0.1884   0.0320   0.1763   47.903   18.016   35.290   15.643 12.61301 23.85981 
1 1 1   12    1   17 o   33.786   14.521   0.1127   0.1420   0.1289   0.1974   0.0953   0.2045   35.568   16.097   34.439   15.884 1.129082 22.61402 
1 1 1   12    1   18 o   21.720   10.747  -0.1203   0.1390  -0.0601   0.2049  -0.1715   0.1891   25.920   12.864   23.411   11.733 2.508410 17.41112 
1 1 1   12    1   19 o   21.531   10.676  -0.0025   0.1399   0.0652   0.2090  -0.0575   0.1883   23.509   11.854   21.624   10.944 1.885607 16.13386 
1 1 1   12    2    0 o  857.542   6.4828   59.110   0.8932   59.110   0.8932   59.110   0.8932  857.542   6.4828  857.542   6.4828 0.000000 0.000000 
1 1 1   12    2    1 o  571.586   3.9902   26.255   0.3665   25.759   0.5280   26.717   0.5091  566.107   5.8043  576.544   5.4952 -10.43744 7.992960 
1 1 1   12    2    2 o   53.178   6.1982   0.2304   0.0520   0.2109   0.0731   0.2503   0.0739   50.401   9.3745   55.132   8.6210 -4.731121 12.73583 
1 1 1   12    2    3 o  593.992   3.9733   28.356   0.3793   28.419   0.5375   28.295   0.5352  594.567   5.6260  593.272   5.6136 1.294983 7.947583 
1 1 1   12    2    4 o   31.096   8.4193   0.0804   0.0431   0.1117   0.0592   0.0451   0.0629   36.629   9.8485   27.700   10.409 8.928759 14.33000 
1 1 1   12    2    5 o  521.026   3.6928   21.819   0.3092   21.657   0.4348   21.985   0.4397  519.002   5.2134  522.918   5.2331 -3.915955 7.386759 
1 1 1   12    2    6 o  399.905   4.1690   12.855   0.2679   12.980   0.3752   12.725   0.3827  401.764   5.8110  397.798   5.9869 3.965698 8.343335 
1 1 1   12    2    7 o  206.614   4.6012   3.4317   0.1528   3.3541   0.2203   3.5035   0.2120  204.213   6.7132  208.722   6.3217 -4.509506 9.221173 
1 1 1   12    2    8 f  480.764   4.0706   18.578   0.3145   18.245   0.4429   18.918   0.4466  476.335   5.7860  485.048   5.7299 -8.713409 8.143065 
1 1 1   12    2    9 o   80.435   7.2018   0.5247   0.0921   0.5502   0.1328   0.5010   0.1279   82.001   10.303   78.168   10.441 3.832870 14.66855 
1 1 1   12    2   10 o  236.422   5.0306   4.4949   0.1911   4.5170   0.2667   4.4717   0.2740  236.907   7.0065  235.704   7.2337 1.202545 10.07062 
1 1 1   12    2   11 o  419.185   4.8130   14.134   0.3242   13.884   0.4665   14.368   0.4509  415.201   6.9912  422.434   6.6427 -7.233032 9.643818 
1 1 1   12    2   12 o  178.941   6.2581   2.5803   0.1800   2.5089   0.2555   2.6507   0.2535  175.934   9.0671  181.115   8.7107 -5.181183 12.57332 
1 1 1   12    2   13 o  232.125   5.9491   4.3504   0.2219   4.4549   0.3184   4.2516   0.3095  234.321   8.4553  228.924   8.4124 5.397690 11.92729 
1 1 1   12    2   14 o  137.555   8.7313   1.5562   0.1920   1.5586   0.2547   1.5531   0.2922  136.409   11.735  135.225   13.631 1.183731 17.98635 
1 1 1   12    2   15 o   76.997   13.182   0.5284   0.1572   0.3265   0.2301   0.7051   0.2153   58.236   20.169   87.386   15.921 -29.14961 25.69598 
1 1 1   12    2   16 o   50.992   14.976   0.2682   0.1308   0.5243   0.1905   0.0396   0.1799   69.667   17.132   35.612   15.795 34.05483 23.30197 
1 1 1   12    2   17 o   45.721   16.550   0.2959   0.1564   0.1361   0.2144   0.4775   0.2286   35.703   16.393   51.381   19.722 -15.67776 25.64528 
1 1 1   12    2   18 o   32.004   14.031   0.1653   0.1382  -0.0619   0.1913   0.4134   0.1999   25.400   12.575   40.605   17.332 -15.20499 21.41342 
1 1 1   12    2   19 o   29.445   13.565   0.2688   0.1485   0.4146   0.2204   0.1478   0.2009   28.797   14.107   24.445   12.227 4.352257 18.66872 
1 1 1   12    3    0 o  450.651   6.0067   16.330   0.4348   16.330   0.4348   16.330   0.4348  450.651   6.0067  450.651   6.0067 0.000000 0.000000 
1 1 1   12    3    1 o  971.406   4.6410   75.840   0.7245   76.000   1.0245   75.681   1.0247  972.297   6.5568  970.251   6.5719 2.046143 9.283357 
1 1 1   12    3    2 o  484.353   4.1855   18.855   0.3258   18.887   0.4503   18.819   0.4719  484.715   5.7810  483.823   6.0695 0.8919983 8.382056 
1 1 1   12    3    3 o  280.132   3.7664   6.3070   0.1695   6.3206   0.2394   6.2933   0.2402  280.398   5.3120  279.790   5.3424 0.6075439 7.533830 
1 1 1   12    3    4 o  752.246   4.0601   45.484   0.4908   46.104   0.6978   44.877   0.6905  757.215   5.7346  747.071   5.7512 10.14429 8.121700 
1 1 1   12    3    5 o  330.254   3.7258   8.7663   0.1977   8.9533   0.2800   8.5802   0.2793  333.708   5.2209  326.677   5.3203 7.031433 7.454133 
1 1 1   12    3    6 o   65.962   6.6542   0.3535   0.0696   0.4084   0.1007   0.3034   0.0962   70.653   9.0814   60.548   10.254 10.10474 13.69739 
1 1 1   12    3    7 o  451.978   4.1300   16.420   0.3000   16.585   0.4289   16.262   0.4197  454.159   5.8769  449.718   5.8072 4.440216 8.262086 
1 1 1   12    3    8 o  315.866   4.5723   8.0203   0.2321   7.9202   0.3270   8.1219   0.3294  313.815   6.4849  317.787   6.4507 -3.972107 9.146878 
1 1 1   12    3    9 o  737.489   4.3492   43.723   0.5154   43.097   0.7246   44.363   0.7333  732.012   6.1599  742.689   6.1446 -10.67657 8.700547 
1 1 1   12    3   10 o  185.817   5.2738   2.7769   0.1575   2.6931   0.2262   2.8559   0.2194  182.891   7.6953  188.359   7.2485 -5.468063 10.57156 
1 1 1   12    3   11 o  174.381   6.0844   2.4478   0.1705   2.5536   0.2481   2.3530   0.2347  177.943   8.6758  170.605   8.5890 7.338013 12.20822 
1 1 1   12    3   12 o  319.418   5.3601   8.2165   0.2751   8.2886   0.3927   8.1470   0.3855  320.443   7.6269  317.708   7.5515 2.734558 10.73291 
1 1 1   12    3   13 o  165.670   6.8552   2.2204   0.1825   2.0233   0.2528   2.4351   0.2638  157.223   10.057  172.692   9.5421 -15.46918 13.86377 
1 1 1   12    3   14 o   91.827   11.145   0.7097   0.1611   0.6290   0.2057   0.8377   0.2591   84.542   15.718   97.097   17.237 -12.55513 23.32747 
1 1 1   12    3   15 o  101.149   9.8136   0.8711   0.1575   0.8089   0.2217   0.9344   0.2238   93.931   15.209  101.963   14.030 -8.032051 20.69156 
1 1 1   12    3   16 o   33.891   14.091   0.0745   0.1267   0.2008   0.1858  -0.0350   0.1731   44.218   17.544   31.732   14.628 12.48595 22.84245 
1 1 1   12    3   17 o   30.018   13.897   0.0323   0.1587   0.3589   0.2342  -0.2451   0.2158   43.965   18.765   26.057   12.977 17.90776 22.81488 
1 1 1   12    3   18 o   28.037   12.950   0.0856   0.1366   0.1453   0.1943   0.0271   0.1922   30.324   14.446   27.235   13.306 3.089178 19.64049 
1 1 1   12    3   19 o   25.871   12.627   0.2141   0.1719  -0.0262   0.2493   0.4318   0.2373   22.125   11.322   27.666   13.750 -5.540653 17.81173 
1 1 1   12    4    0 o  632.289   5.5781   32.139   0.5667   32.139   0.5667   32.139   0.5667  632.289   5.5781  632.289   5.5781 0.000000 0.000000 
1 1 1   12    4    1 o  656.037   3.9847   34.590   0.4201   34.098   0.5902   35.094   0.5980  651.280   5.6395  660.722   5.6323 -9.441650 7.970330 
1 1 1   12    4    2 o  366.560   3.7322   10.799   0.2198   10.677   0.3089   10.924   0.3130  364.439   5.2743  368.633   5.2833 -4.193878 7.465340 
1 1 1   12    4    3 o  272.692   3.9088   5.9767   0.1713   6.0028   0.2416   5.9504   0.2429  273.243   5.5015  272.047   5.5565 1.195190 7.819244 
1 1 1   12    4    4 o  393.828   3.6624   12.466   0.2318   12.455   0.3269   12.477   0.3287  393.595   5.1681  393.947   5.1923 -0.3516235 7.325926 
1 1 1   12    4    5 o  412.463   3.7403   13.674   0.2479   14.007   0.3515   13.344   0.3497  417.398   5.2401  407.394   5.3423 10.00436 7.483206 
1 1 1   12    4    6 f  188.410   4.5627   2.8535   0.1381   2.8470   0.1924   2.8603   0.1985  188.159   6.3622  188.593   6.5499 -0.4346008 9.131194 
1 1 1   12    4    7 o  470.970   4.3724   17.829   0.3309   17.641   0.4765   18.005   0.4599  468.372   6.3315  473.200   6.0477 -4.828064 8.755685 
1 1 1   12    4    8 o  349.191   4.7037   9.8022   0.2639   9.3066   0.3809   10.260   0.3661  340.150   6.9687  357.178   6.3779 -17.02823 9.446690 
1 1 1   12    4    9 o  572.523   4.6931   26.353   0.4318   26.068   0.6145   26.630   0.6068  569.249   6.7178  575.366   6.5630 -6.116943 9.391614 
1 1 1   12    4   10 o  311.491   5.1647   7.8034   0.2585   7.5753   0.3561   8.0576   0.3759  306.765   7.2238  316.366   7.3941 -9.601135 10.33714 
1 1 1   12    4   11 o   51.436   13.870   0.2219   0.1173   0.3318   0.1778   0.1374   0.1560   62.774   17.144   45.352   16.512 17.42227 23.80238 
1 1 1   12    4   12 o  294.613   5.4820   6.9919   0.2595   6.6887   0.3635   7.3070   0.3707  287.769   7.8613  300.814   7.6676 -13.04446 10.98141 
1 1 1   12    4   13 o  290.748   6.0781   6.8319   0.2840   6.3313   0.4094   7.2961   0.3942  278.877   9.1355  299.758   8.1844 -20.88150 12.26544 
1 1 1   12    4   14 o   61.950   15.373   0.3418   0.1523   0.4330   0.2079   0.2361   0.2238   68.812   18.429   54.247   19.775 14.56437 27.03121 
1 1 1   12    4   15 o   41.346   15.032   0.1412   0.1292  -0.0158   0.1820   0.3007   0.1835   35.462   15.798   55.647   17.994 -20.18427 23.94461 
1 1 1   12    4   16 o   42.431   15.708   0.1860   0.1421   0.1981   0.1972   0.1729   0.2049   43.665   17.808   42.410   17.799 1.255219 25.17837 
1 1 1   12    4   17 o   36.850   15.563   0.1802   0.1583   0.2344   0.2346   0.1349   0.2144   38.340   17.429   34.898   16.154 3.442650 23.76413 
1 1 1   12    4   18 o   28.241   13.124   0.0914   0.1436   0.0533   0.2122   0.1235   0.1950   28.013   13.747   29.558   14.187 -1.545607 19.75436 
1 1 1   12    4   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    0 o  161.066   5.3477   2.0920   0.1381   2.0920   0.1381   2.0920   0.1381  161.066   5.3477  161.066   5.3477 0.000000 0.000000 
1 1 1   12    5    1 o  717.731   3.6732   41.401   0.4237   41.094   0.5963   41.715   0.6021  714.970   5.1898  720.356   5.2011 -5.386230 7.347421 
1 1 1   12    5    2 o  696.172   4.2223   38.956   0.4724   38.701   0.6640   39.217   0.6721  693.768   5.9562  698.377   5.9886 -4.609436 8.446307 
1 1 1   12    5    3 o  502.395   3.7460   20.286   0.3024   20.363   0.4168   20.200   0.4395  503.283   5.1535  501.250   5.4563 2.033661 7.505286 
1 1 1   12    5    4 o  169.235   4.0865   2.3020   0.1111   2.4153   0.1547   2.1812   0.1598  173.323   5.5535  164.699   6.0371 8.623352 8.202892 
1 1 1   12    5    5 o  384.826   3.9564   11.903   0.2447   12.003   0.3446   11.801   0.3474  386.383   5.5505  383.116   5.6427 3.267273 7.915057 
1 1 1   12    5    6 o  205.059   4.5457   3.3800   0.1498   3.4678   0.2110   3.2908   0.2127  207.667   6.3236  202.291   6.5416 5.376068 9.098404 
1 1 1   12    5    7 o  840.677   4.4421   56.808   0.6001   57.235   0.8384   56.360   0.8593  843.672   6.1841  837.180   6.3874 6.492920 8.890555 
1 1 1   12    5    8 o  379.894   4.2631   11.601   0.2603   11.334   0.3731   11.853   0.3632  375.425   6.1836  383.935   5.8875 -8.509613 8.538133 
1 1 1   12    5    9 o  287.520   4.5523   6.6461   0.2103   6.7803   0.3003   6.5168   0.2947  290.328   6.4372  284.629   6.4424 5.698517 9.107254 
1 1 1   12    5   10 o  138.186   6.6869   1.5368   0.1485   1.4280   0.1961   1.6832   0.2273  132.782   9.2480  144.140   9.8744 -11.35822 13.52883 
1 1 1   12    5   11 o  242.560   5.3973   4.7350   0.2104   4.8618   0.3023   4.6159   0.2930  245.588   7.6600  239.301   7.6183 6.287445 10.80343 
1 1 1   12    5   12 o  129.575   8.1209   1.3625   0.1682   1.5039   0.2390   1.2235   0.2369  135.608   11.062  121.970   12.253 13.63860 16.50769 
1 1 1   12    5   13 o   60.807   15.057   0.3203   0.1464   0.4757   0.2091   0.1708   0.2049   73.584   17.860   50.174   18.808 23.41065 25.93644 
1 1 1   12    5   14 o  112.440   9.0225   1.0480   0.1617   1.0487   0.2298   1.0474   0.2275  110.600   13.189  110.605   13.049 -0.5577087E-02 18.55284 
1 1 1   12    5   15 o   58.260   14.402   0.3185   0.1341   0.3562   0.1924   0.2829   0.1869   59.566   18.320   53.788   18.188 5.777821 25.81581 
1 1 1   12    5   16 o   58.379   15.367   0.3683   0.1461   0.3463   0.2065   0.3902   0.2068   52.241   19.001   55.328   19.124 -3.086994 26.95861 
1 1 1   12    5   17 o   29.955   13.600   0.0582   0.1423   0.0651   0.2064   0.0520   0.1963   32.171   15.198   31.514   14.868 0.6577072 21.26057 
1 1 1   12    5   18 o   32.620   14.433   0.1935   0.1493   0.3786   0.2218   0.0400   0.2020   36.475   16.719   27.407   13.442 9.068064 21.45271 
1 1 1   12    6    0 o  226.466   5.5555   4.1298   0.2019   4.1298   0.2019   4.1298   0.2019  226.466   5.5555  226.466   5.5555 0.000000 0.000000 
1 1 1   12    6    1 o  496.381   3.8633   19.803   0.3082   19.687   0.4346   19.922   0.4370  494.842   5.4659  497.786   5.4629 -2.944122 7.727814 
1 1 1   12    6    2 o  550.453   3.7166   24.352   0.3288   24.146   0.4692   24.552   0.4608  548.030   5.3277  552.631   5.1888 -4.601318 7.436910 
1 1 1   12    6    3 o  308.068   3.8872   7.6279   0.1924   7.6591   0.2725   7.5968   0.2718  308.651   5.4946  307.395   5.5018 1.256348 7.775637 
1 1 1   12    6    4 o  490.657   3.7420   19.349   0.2950   19.252   0.4151   19.448   0.4195  489.365   5.2779  491.840   5.3076 -2.474640 7.485116 
1 1 1   12    6    5 o  471.670   3.9902   17.881   0.3024   17.948   0.4270   17.813   0.4284  472.488   5.6241  470.704   5.6637 1.783844 7.981753 
1 1 1   12    6    6 o  673.038   4.2822   36.409   0.4631   36.319   0.6370   36.510   0.6746  672.101   5.8977  673.843   6.2298 -1.741943 8.578652 
1 1 1   12    6    7 o  250.881   4.9247   5.0597   0.1985   5.5271   0.2864   4.6273   0.2755  262.157   6.7987  239.859   7.1469 22.29814 9.864120 
1 1 1   12    6    8 o  457.851   4.2082   16.850   0.3096   16.853   0.4392   16.848   0.4365  457.791   5.9704  457.729   5.9347 0.6207275E-01 8.418174 
1 1 1   12    6    9 o  149.217   5.5562   1.7906   0.1332   1.7370   0.1848   1.8486   0.1923  146.693   7.8676  151.338   7.9334 -4.644562 11.17311 
1 1 1   12    6   10 o  176.031   6.0274   2.4933   0.1705   2.3658   0.2351   2.6347   0.2476  171.348   8.5388  180.827   8.5213 -9.478180 12.06329 
1 1 1   12    6   11 o  299.212   5.1719   7.2048   0.2487   7.2319   0.3528   7.1781   0.3506  299.535   7.3286  298.422   7.3112 1.113556 10.35190 
1 1 1   12    6   12 o  118.215   8.1484   1.1357   0.1538   1.0967   0.2190   1.1736   0.2162  115.400   11.985  119.553   11.389 -4.152809 16.53346 
1 1 1   12    6   13 o  104.851   9.5866   0.9055   0.1597   0.8765   0.2255   0.9346   0.2263  101.697   14.188  105.244   13.704 -3.547050 19.72537 
1 1 1   12    6   14 o  119.827   8.4010   1.1869   0.1607   1.3085   0.2293   1.0692   0.2255  124.314   11.610  111.672   12.794 12.64222 17.27687 
1 1 1   12    6   15 o  131.581   8.3805   1.4626   0.1763   1.5689   0.2536   1.3632   0.2453  132.989   11.993  123.375   12.545 9.614326 17.35542 
1 1 1   12    6   16 o   53.100   15.505   0.3142   0.1406   0.2204   0.1973   0.4108   0.2003   43.760   17.825   56.463   18.832 -12.70287 25.93015 
1 1 1   12    6   17 o   32.955   14.406   0.1209   0.1447  -0.0325   0.1986   0.2948   0.2114   28.990   14.014   40.459   17.553 -11.46924 22.46072 
1 1 1   12    6   18 o   33.863   14.667   0.2222   0.1471   0.4163   0.2240   0.0748   0.1952   37.069   16.920   27.807   13.546 9.261614 21.67465 
1 1 1   12    7    0 o  362.944   5.0839   10.594   0.2964   10.594   0.2964   10.594   0.2964  362.944   5.0839  362.944   5.0839 0.000000 0.000000 
1 1 1   12    7    1 o  231.176   3.7009   4.2952   0.1375   4.5337   0.1957   4.0624   0.1932  237.481   5.1268  224.794   5.3495 12.68633 7.409524 
1 1 1   12    7    2 o  240.992   3.9501   4.6678   0.1530   4.6244   0.2153   4.7120   0.2174  239.835   5.5874  242.095   5.5868 -2.259552 7.901330 
1 1 1   12    7    3 o  390.575   4.1518   12.261   0.2606   12.462   0.3711   12.066   0.3660  393.698   5.8658  387.392   5.8792 6.306519 8.304980 
1 1 1   12    7    4 o  307.507   4.3625   7.6005   0.2156   7.7118   0.3143   7.5016   0.2962  309.695   6.3158  305.452   6.0349 4.242310 8.735501 
1 1 1   12    7    5 o  794.281   4.1533   50.706   0.5301   50.440   0.7475   50.976   0.7519  792.071   5.8730  796.269   5.8760 -4.198181 8.307838 
1 1 1   12    7    6 o  525.399   4.2989   22.187   0.3630   21.665   0.4958   22.790   0.5328  519.104   5.9435  532.394   6.2276 -13.28992 8.608577 
1 1 1   12    7    7 o  778.269   5.2374   48.694   0.6550   47.878   0.9496   49.435   0.9048  771.485   7.6592  783.982   7.1815 -12.49725 10.49937 
1 1 1   12    7    8 o  470.756   4.7808   17.816   0.3617   17.795   0.5082   17.837   0.5148  470.364   6.7232  470.907   6.8031 -0.5423889 9.564704 
1 1 1   12    7    9 o  207.821   4.9175   3.4727   0.1642   3.6289   0.2340   3.3213   0.2305  212.370   6.8581  203.161   7.0600 9.209091 9.842617 
1 1 1   12    7   10 o  291.984   5.1294   6.8576   0.2407   6.9978   0.3384   6.7141   0.3424  294.803   7.1425  288.743   7.3792 6.059662 10.26978 
1 1 1   12    7   11 o  391.796   5.0135   12.354   0.3157   12.046   0.4461   12.663   0.4468  386.550   7.1808  396.364   7.0139 -9.813690 10.03785 
1 1 1   12    7   12 o  235.569   5.8747   4.4761   0.2224   4.6247   0.3186   4.3350   0.3106  238.988   8.2964  231.369   8.3525 7.619690 11.77262 
1 1 1   12    7   13 o  124.328   8.1375   1.2639   0.1617   1.2411   0.2306   1.2859   0.2268  122.003   11.914  124.367   11.475 -2.363510 16.54180 
1 1 1   12    7   14 o  131.890   8.3097   1.4390   0.1752   1.5992   0.2610   1.3075   0.2364  137.016   11.975  123.765   12.039 13.25043 16.98013 
1 1 1   12    7   15 o   27.452   12.591  -0.0561   0.1261  -0.1133   0.1798  -0.0007   0.1768   30.744   14.417   34.918   15.562 -4.173748 21.21395 
1 1 1   12    7   16 o   28.915   13.079   0.0024   0.1301  -0.1795   0.1813   0.1957   0.1869   26.857   13.077   41.680   17.205 -14.82343 21.61048 
1 1 1   12    7   17 o   31.573   14.252   0.0945   0.1536   0.1973   0.2204  -0.0025   0.2141   35.997   16.562   30.081   14.544 5.916378 22.04193 
1 1 1   12    7   18 o   24.937   11.956   0.0234   0.1377   0.0081   0.1994   0.0374   0.1905   26.068   12.894   26.519   13.016 -0.4501896 18.32136 
1 1 1   12    8    0 o   53.578   9.9622   0.2534   0.0771   0.2534   0.0771   0.2534   0.0771   53.578   9.9622   53.578   9.9622 0.000000 0.000000 
1 1 1   12    8    1 o  528.777   3.6539   22.471   0.3105   22.489   0.4389   22.453   0.4393  528.928   5.1641  528.503   5.1720 0.4248657 7.308685 
1 1 1   12    8    2 o  296.773   3.9389   7.0786   0.1879   7.0549   0.2649   7.1025   0.2665  296.238   5.5640  297.234   5.5785 -0.9959717 7.878951 
1 1 1   12    8    3 o  743.243   4.5485   44.401   0.5433   44.256   0.7652   44.550   0.7714  741.893   6.4181  744.352   6.4493 -2.459045 9.098666 
1 1 1   12    8    4 o  544.431   4.1571   23.823   0.3637   23.827   0.5280   23.819   0.5017  544.398   6.0357  544.312   5.7356 0.8544922E-01 8.326250 
1 1 1   12    8    5 o  552.406   4.0928   24.526   0.3633   23.808   0.5088   25.272   0.5189  544.184   5.8186  560.674   5.7597 -16.49030 8.187159 
1 1 1   12    8    6 o  486.340   4.2113   19.011   0.3291   18.940   0.4618   19.084   0.4693  485.356   5.9203  487.202   5.9936 -1.845795 8.424545 
1 1 1   12    8    7 o  352.582   4.6618   9.9928   0.2641   9.9527   0.3734   10.033   0.3737  351.797   6.6048  353.216   6.5837 -1.418335 9.325674 
1 1 1   12    8    8 o  538.670   4.6959   23.327   0.4065   23.630   0.5824   23.039   0.5676  542.017   6.6866  535.193   6.5998 6.824097 9.395123 
1 1 1   12    8    9 o  399.303   4.7062   12.820   0.3020   12.857   0.4252   12.783   0.4289  399.742   6.6195  398.577   6.6968 1.164948 9.416222 
1 1 1   12    8   10 o   48.645   14.546   0.1940   0.1225   0.0259   0.1686   0.3819   0.1783   38.917   16.227   67.216   16.602 -28.29809 23.21509 
1 1 1   12    8   11 o  263.534   5.4705   5.5921   0.2317   5.6131   0.3285   5.5713   0.3267  263.749   7.7516  262.766   7.7377 0.9834290 10.95266 
1 1 1   12    8   12 o   44.549   14.914   0.1554   0.1256   0.2298   0.1840   0.0905   0.1719   53.761   18.050   42.804   16.909 10.95791 24.73343 
1 1 1   12    8   13 o   50.036   15.412   0.2133   0.1361   0.3954   0.1959   0.0435   0.1893   66.626   17.913   40.899   17.133 25.72737 24.78720 
1 1 1   12    8   14 o  106.402   9.6682   0.9516   0.1635   0.9262   0.2400   0.9736   0.2233  101.865   15.123  105.526   13.478 -3.660515 20.25721 
1 1 1   12    8   15 o   59.071   13.861   0.3347   0.1293   0.3816   0.1834   0.2883   0.1823   60.182   17.753   52.579   17.964 7.602879 25.25601 
1 1 1   12    8   16 o  107.115   9.9225   1.0684   0.1689   0.9483   0.2385   1.1891   0.2391   89.952   17.125  105.506   14.485 -15.55450 22.42933 
1 1 1   12    8   17 o   33.032   14.493   0.1294   0.1477   0.0542   0.2138   0.1980   0.2041   31.334   14.990   35.903   16.297 -4.568527 22.14252 
1 1 1   12    8   18 o   30.084   13.661   0.1659   0.1436   0.2516   0.2070   0.0862   0.1995   31.209   14.880   27.208   13.347 4.001135 19.98869 
1 1 1   12    9    0 o  249.514   5.2908   5.0105   0.2119   5.0105   0.2119   5.0105   0.2119  249.514   5.2908  249.514   5.2908 0.000000 0.000000 
1 1 1   12    9    1 o  566.992   3.6912   25.836   0.3363   25.784   0.4739   25.889   0.4773  566.358   5.2073  567.511   5.2341 -1.153809 7.383207 
1 1 1   12    9    2 o  930.807   4.5729   69.637   0.6840   70.110   0.9660   69.162   0.9687  933.809   6.4371  927.472   6.4995 6.337341 9.147653 
1 1 1   12    9    3 o  345.613   4.1040   9.6001   0.2279   9.5911   0.3143   9.6101   0.3310  345.411   5.6625  345.743   5.9582 -0.3319092 8.219749 
1 1 1   12    9    4 o  248.581   4.5344   4.9666   0.1811   4.5666   0.2582   5.3544   0.2542  238.314   6.7415  258.070   6.1293 -19.75592 9.111320 
1 1 1   12    9    5 o  449.434   3.9682   16.234   0.2866   16.067   0.4039   16.403   0.4067  447.061   5.6219  451.714   5.6032 -4.653320 7.937355 
1 1 1   12    9    6 o  315.926   4.5037   8.0224   0.2286   7.8125   0.3207   8.2393   0.3260  311.710   6.4030  320.113   6.3382 -8.403534 9.009450 
1 1 1   12    9    7 o  994.989   4.7603   79.582   0.7611   78.419   1.0853   80.708   1.0678  987.451   6.8393  1001.79   6.6327 -14.33588 9.527274 
1 1 1   12    9    8 o  464.741   4.7799   17.364   0.3570   17.324   0.5051   17.404   0.5046  464.067   6.7724  465.146   6.7512 -1.079102 9.562634 
1 1 1   12    9    9 o  330.221   4.8669   8.7687   0.2583   8.5218   0.3631   9.0215   0.3674  325.406   6.9441  334.818   6.8286 -9.411896 9.739121 
1 1 1   12    9   10 o  478.940   5.0023   18.453   0.3850   17.749   0.5313   19.232   0.5586  469.428   7.0434  488.636   7.1143 -19.20761 10.01113 
1 1 1   12    9   11 o  193.645   6.6750   3.0236   0.2077   3.0492   0.2810   2.9927   0.3085  194.184   9.0039  191.972   10.034 2.211807 13.48124 
1 1 1   12    9   12 o  140.237   7.8140   1.5984   0.1754   1.6867   0.2507   1.5139   0.2454  143.289   10.973  135.600   11.368 7.689590 15.80004 
1 1 1   12    9   13 o   86.069   11.106   0.6223   0.1500   0.6112   0.2194   0.6321   0.2056   83.031   17.018   85.062   15.613 -2.031700 23.09531 
1 1 1   12    9   14 o   51.954   14.564   0.2458   0.1265   0.1022   0.1830   0.3772   0.1751   42.297   17.190   63.304   16.894 -21.00726 24.10221 
1 1 1   12    9   15 o   90.857   10.939   0.7425   0.1565   0.7150   0.2215   0.7698   0.2212   83.121   17.149   87.183   16.390 -4.062363 23.72139 
1 1 1   12    9   16 o   62.645   15.507   0.4522   0.1553   0.1588   0.2199   0.7437   0.2192   38.983   17.367   77.015   18.031 -38.03165 25.03461 
1 1 1   12    9   17 o   35.376   14.894   0.1728   0.1442   0.1824   0.2060   0.1635   0.2019   35.102   16.099   34.434   15.846 0.6683273 22.58933 
1 1 1   12    9   18 o   30.869   13.920   0.2003   0.1461   0.1133   0.2055   0.2893   0.2078   27.156   13.366   31.343   14.934 -4.187305 20.04184 
1 1 1   12   10    0 o  556.552   5.2296   24.901   0.4676   24.901   0.4676   24.901   0.4676  556.552   5.2296  556.552   5.2296 0.000000 0.000000 
1 1 1   12   10    1 o  608.068   3.7195   29.715   0.3635   29.380   0.5105   30.059   0.5175  604.576   5.2549  611.512   5.2666 -6.936523 7.439857 
1 1 1   12   10    2 o  634.382   3.7774   32.342   0.3851   32.268   0.5415   32.419   0.5478  633.585   5.3181  635.063   5.3674 -1.478333 7.555877 
1 1 1   12   10    3 o  280.366   4.0276   6.3174   0.1815   6.3464   0.2567   6.2884   0.2565  280.976   5.6861  279.690   5.7072 1.286774 8.056261 
1 1 1   12   10    4 o  394.357   3.9203   12.499   0.2484   12.826   0.3544   12.182   0.3484  399.438   5.5205  389.293   5.5693 10.14459 7.841718 
1 1 1   12   10    5 o  219.918   4.2833   3.8871   0.1514   3.7841   0.2138   3.9907   0.2143  216.950   6.1328  222.799   5.9867 -5.848831 8.570403 
1 1 1   12   10    6 o  118.495   5.4386   1.1288   0.1036   1.1724   0.1459   1.0845   0.1470  120.494   7.5729  115.842   7.9465 4.652138 10.97708 
1 1 1   12   10    7 o  358.561   4.8799   10.335   0.2812   10.767   0.4219   9.9904   0.3771  365.868   7.1758  352.450   6.6589 13.41818 9.789463 
1 1 1   12   10    8 o  258.555   5.2191   5.3753   0.2169   5.5228   0.3095   5.2332   0.3039  261.985   7.3526  255.020   7.4151 6.964432 10.44242 
1 1 1   12   10    9 o  269.158   4.9565   5.8262   0.2144   6.1463   0.3077   5.5241   0.2989  276.336   6.9285  261.965   7.1000 14.37076 9.920401 
1 1 1   12   10   10 o  487.445   5.0619   19.118   0.3965   19.145   0.5530   19.089   0.5689  487.470   7.0590  486.723   7.2728 0.7466125 10.13525 
1 1 1   12   10   11 o  176.534   7.1459   2.5156   0.2027   2.5475   0.2718   2.4756   0.3043  177.073   9.5881  174.260   10.922 2.812225 14.53356 
1 1 1   12   10   12 o  133.240   8.5472   1.4484   0.1820   1.4676   0.2685   1.4321   0.2477  132.918   12.724  131.572   11.842 1.345612 17.38151 
1 1 1   12   10   13 o  154.221   7.2568   1.9387   0.1798   1.9501   0.2596   1.9281   0.2493  153.106   10.619  152.415   10.240 0.6909637 14.75171 
1 1 1   12   10   14 o   59.206   13.619   0.3191   0.1269   0.1976   0.1853   0.4263   0.1740   48.239   17.924   67.168   16.292 -18.92885 24.22160 
1 1 1   12   10   15 o   34.714   14.531   0.0719   0.1360  -0.2006   0.1945   0.3326   0.1903   28.661   13.859   54.310   18.352 -25.64857 22.99728 
1 1 1   12   10   16 o   52.136   15.767   0.3309   0.1433   0.4484   0.2098   0.2282   0.1963   54.680   19.240   41.643   17.446 13.03777 25.97215 
1 1 1   12   10   17 o   38.285   15.837   0.2330   0.1588   0.2938   0.2206   0.1675   0.2289   38.703   17.305   34.228   16.118 4.474957 23.64906 
1 1 1   12   10   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   11    0 o   63.134   8.5118   0.3375   0.0819   0.3375   0.0819   0.3375   0.0819   63.134   8.5118   63.134   8.5118 0.000000 0.000000 
1 1 1   12   11    1 f  152.402   4.2132   1.8667   0.1032   1.9203   0.1452   1.8119   0.1467  154.559   5.8453  150.130   6.0798 4.429367 8.433934 
1 1 1   12   11    2 f  750.425   4.1916   45.259   0.5055   44.532   0.7051   46.026   0.7249  744.291   5.8956  756.671   5.9619 -12.37994 8.384652 
1 1 1   12   11    3 o  681.369   3.9039   37.311   0.4275   37.382   0.6036   37.240   0.6055  681.940   5.5079  680.648   5.5354 1.291199 7.808782 
1 1 1   12   11    4 o  307.905   4.0216   7.6193   0.1990   7.4507   0.2800   7.7913   0.2828  304.442   5.7241  311.323   5.6527 -6.880920 8.044755 
1 1 1   12   11    5 o  233.493   4.5973   4.3820   0.1725   4.2544   0.2443   4.5090   0.2436  230.025   6.6081  236.815   6.4021 -6.789703 9.200769 
1 1 1   12   11    6 o  649.100   4.1791   33.864   0.4359   33.872   0.6168   33.857   0.6162  649.068   5.9134  648.925   5.9089 0.1436768 8.359625 
1 1 1   12   11    7 o  613.251   4.6525   30.232   0.4585   30.484   0.6496   29.982   0.6472  615.656   6.5663  610.559   6.5963 5.096924 9.307358 
1 1 1   12   11    8 o  106.264   6.9718   0.9125   0.1184   0.8655   0.1692   0.9575   0.1657  103.117   10.353  108.598   9.5926 -5.480354 14.11392 
1 1 1   12   11    9 o  302.877   5.4466   7.3795   0.2651   7.6281   0.3987   7.1825   0.3549  307.720   8.0628  298.659   7.3949 9.061340 10.94047 
1 1 1   12   11   10 o  109.861   8.5494   0.9799   0.1497   0.7563   0.2119   1.2032   0.2117   95.423   14.252  121.440   10.966 -26.01691 17.98296 
1 1 1   12   11   11 o  188.812   6.9458   2.8786   0.2107   2.7845   0.2792   3.0032   0.3212  185.085   9.4193  191.981   10.452 -6.896469 14.07026 
1 1 1   12   11   12 o   69.344   12.869   0.4092   0.1381   0.5200   0.2084   0.3225   0.1844   77.072   17.259   60.961   17.749 16.11117 24.75675 
1 1 1   12   11   13 o  111.943   8.4751   1.0347   0.1513   0.9350   0.2142   1.1342   0.2139  104.480   13.040  115.896   11.640 -11.41649 17.47929 
1 1 1   12   11   14 o   54.618   14.277   0.2780   0.1267   0.1422   0.1783   0.4166   0.1801   43.704   17.235   65.439   16.979 -21.73479 24.19380 
1 1 1   12   11   15 o   32.370   13.975   0.0433   0.1327   0.2115   0.1967  -0.0973   0.1798   45.063   17.996   30.097   14.208 14.96575 22.92879 
1 1 1   12   11   16 o   45.232   15.998   0.2612   0.1452   0.2552   0.2088   0.2668   0.2022   42.356   17.881   43.124   17.856 -0.7677002 25.27026 
1 1 1   12   11   17 o   35.868   15.370   0.1999   0.1583  -0.0135   0.2321   0.3854   0.2164   29.423   14.426   42.238   18.033 -12.81506 23.09358 
1 1 1   12   12    0 o  489.649   5.5779   19.277   0.4388   19.277   0.4388   19.277   0.4388  489.649   5.5779  489.649   5.5779 0.000000 0.000000 
1 1 1   12   12    1 o  133.263   4.4425   1.4273   0.0951   1.4213   0.1416   1.4322   0.1285  132.963   6.6255  133.479   5.9894 -0.5159607 8.931434 
1 1 1   12   12    2 o  643.956   3.9849   33.326   0.4124   33.029   0.6005   33.592   0.5673  641.000   5.8295  646.455   5.4607 -5.455078 7.987633 
1 1 1   12   12    3 f  699.549   4.0966   39.330   0.4605   39.675   0.6792   39.036   0.6265  702.520   6.0164  696.862   5.5947 5.658264 8.215717 
1 1 1   12   12    4 o  552.548   4.2140   24.538   0.3742   24.252   0.5392   24.804   0.5197  549.237   6.1090  555.466   5.8220 -6.228760 8.438908 
1 1 1   12   12    5 o  296.544   4.2618   7.0679   0.2031   6.8418   0.2844   7.3033   0.2902  291.719   6.0661  301.398   5.9907 -9.678955 8.525589 
1 1 1   12   12    6 o  695.206   4.4051   38.848   0.4921   38.389   0.6929   39.316   0.6991  690.955   6.2403  699.246   6.2216 -8.291687 8.811856 
1 1 1   12   12    7 o  257.166   4.8683   5.3168   0.2012   5.2495   0.2833   5.3853   0.2858  255.461   6.9006  258.744   6.8730 -3.282928 9.739404 
1 1 1   12   12    8 o  472.788   4.5554   17.972   0.3461   17.814   0.4867   18.134   0.4922  470.554   6.4369  474.753   6.4519 -4.198883 9.113744 
1 1 1   12   12    9 o  343.151   4.9527   9.4717   0.2731   9.3515   0.3841   9.5945   0.3884  340.780   7.0147  345.181   7.0013 -4.400208 9.910823 
1 1 1   12   12   10 o  343.362   5.6590   9.4943   0.3122   9.4123   0.4322   9.5840   0.4517  341.516   7.8745  344.562   8.1570 -3.046265 11.33776 
1 1 1   12   12   11 o  181.815   6.8348   2.6706   0.1997   2.8339   0.2716   2.4786   0.2946  186.909   9.0430  174.189   10.575 12.71942 13.91409 
1 1 1   12   12   12 o  118.545   8.9584   1.1532   0.1694   1.2156   0.2462   1.0971   0.2335  120.412   12.925  114.323   12.935 6.088623 18.28545 
1 1 1   12   12   13 o   37.568   14.577   0.0873   0.1259   0.3597   0.1860  -0.1429   0.1710   62.497   17.711   30.142   14.111 32.35481 22.64515 
1 1 1   12   12   14 o   32.258   13.740   0.0297   0.1251  -0.1004   0.1731   0.1720   0.1810   30.843   14.359   45.265   17.504 -14.42243 22.64016 
1 1 1   12   12   15 o   60.593   14.882   0.3844   0.1439   0.6117   0.2094   0.1812   0.1980   73.166   17.946   42.635   17.662 30.53093 25.17953 
1 1 1   12   12   16 o   30.452   13.696   0.0432   0.1403   0.0911   0.1946  -0.0088   0.2026   34.648   15.797   31.547   14.949 3.100788 21.74944 
1 1 1   12   12   17 o   28.481   13.197   0.0583   0.1436   0.1075   0.2021   0.0081   0.2041   31.241   14.841   28.667   13.940 2.574442 20.36097 
1 1 1   12   13    0 f  235.913   5.4162   4.4801   0.2051   4.4801   0.2051   4.4801   0.2051  235.913   5.4162  235.913   5.4162 0.000000 0.000000 
1 1 1   12   13    1 o  106.484   4.7626   0.9113   0.0815   0.8727   0.1185   0.9460   0.1123  103.940   7.1361  108.285   6.4826 -4.344223 9.640900 
1 1 1   12   13    2 o  367.188   4.1020   10.836   0.2420   11.111   0.3418   10.559   0.3428  371.780   5.7215  362.429   5.8853 9.350128 8.208104 
1 1 1   12   13    3 o  520.479   4.0080   21.771   0.3352   21.638   0.4668   21.913   0.4817  518.832   5.5988  522.106   5.7414 -3.274292 8.019334 
1 1 1   12   13    4 o  252.513   4.4474   5.1249   0.1805   5.1010   0.2507   5.1505   0.2599  251.889   6.1947  253.103   6.3909 -1.213776 8.900417 
1 1 1   12   13    5 o   43.946   10.642   0.1617   0.0744   0.2017   0.1063   0.1234   0.1041   49.192   13.178   40.455   13.574 8.737144 18.91871 
1 1 1   12   13    6 o  273.775   5.2994   6.0259   0.2331   5.8130   0.2974   6.3653   0.3755  268.843   6.8840  281.262   8.3088 -12.41922 10.79006 
1 1 1   12   13    7 o  403.746   4.8954   13.106   0.3176   13.098   0.4213   13.117   0.4835  403.524   6.4968  403.747   7.4515 -0.2232971 9.886007 
1 1 1   12   13    8 o  308.351   5.3850   7.6473   0.2668   7.6939   0.3586   7.5895   0.3995  309.165   7.2172  306.988   8.0974 2.176514 10.84690 
1 1 1   12   13    9 f   97.570   8.5228   0.7735   0.1323   0.8131   0.1837   0.7310   0.1906   99.580   11.706   94.120   12.946 5.460144 17.45343 
1 1 1   12   13   10 o  164.209   7.0163   2.1753   0.1851   2.4223   0.2609   1.9248   0.2628  172.751   9.4349  153.697   10.705 19.05443 14.26960 
1 1 1   12   13   11 o  162.987   7.8319   2.1520   0.2051   2.0411   0.2741   2.2932   0.3092  157.777   10.878  167.061   11.590 -9.284271 15.89551 
1 1 1   12   13   12 o   90.201   10.266   0.6772   0.1462   0.6685   0.2241   0.6836   0.1928   87.338   16.573   89.410   13.868 -2.072342 21.60954 
1 1 1   12   13   13 o   41.206   14.465   0.1373   0.1186   0.0107   0.1716   0.2530   0.1640   36.580   15.842   52.937   17.000 -16.35778 23.23694 
1 1 1   12   13   14 o   50.034   14.915   0.2424   0.1290   0.1808   0.1904   0.2945   0.1753   45.548   17.857   53.764   17.600 -8.216953 25.07241 
1 1 1   12   13   15 o   38.227   14.908   0.1402   0.1322   0.1315   0.1878   0.1488   0.1860   39.211   16.772   40.070   16.895 -0.8585281 23.80612 
1 1 1   12   13   16 o   30.661   13.589   0.0565   0.1329  -0.1497   0.1859   0.2723   0.1902   26.790   13.088   43.233   17.543 -16.44305 21.88709 
1 1 1   12   13   17 f   34.844   15.078   0.2075   0.1552   0.2582   0.2124   0.1495   0.2273   35.040   16.171   31.646   15.221 3.394558 22.20801 
1 1 1   12   14    0 o  423.458   7.5060   14.429   0.5104   14.429   0.5104   14.429   0.5104  423.458   7.5060  423.458   7.5060 0.000000 0.000000 
1 1 1   12   14    1 o  294.740   4.7996   6.9822   0.2273   6.7545   0.3098   7.2478   0.3346  289.854   6.6506  300.246   6.9357 -10.39120 9.609022 
1 1 1   12   14    2 o  165.109   4.4875   2.1910   0.1191   2.1233   0.1648   2.2648   0.1722  162.517   6.3116  167.845   6.3832 -5.328018 8.976729 
1 1 1   12   14    3 f  928.889   4.3964   69.348   0.6563   68.692   0.9355   69.982   0.9208  924.353   6.2981  933.005   6.1415 -8.652100 8.796832 
1 1 1   12   14    4 o  553.857   4.2189   24.655   0.3755   24.876   0.5145   24.403   0.5492  556.265   5.7560  550.930   6.2036 5.334106 8.462630 
1 1 1   12   14    5 o  377.936   5.2576   11.483   0.3193   11.286   0.4754   11.644   0.4310  374.565   7.8977  380.510   7.0489 -5.945953 10.58588 
1 1 1   12   14    6 f  430.422   4.4577   14.892   0.3083   14.882   0.4262   14.904   0.4466  430.184   6.1658  430.482   6.4552 -0.2984619 8.926785 
1 1 1   12   14    7 o  213.244   5.1898   3.6565   0.1778   3.7955   0.2487   3.5111   0.2544  217.183   7.1257  208.870   7.5801 8.313034 10.40352 
1 1 1   12   14    8 f  190.895   5.6500   2.9317   0.1733   3.0452   0.2441   2.8162   0.2462  194.445   7.8110  186.967   8.1933 7.477432 11.31998 
1 1 1   12   14    9 o  216.105   5.6505   3.7596   0.1962   3.8311   0.2749   3.6853   0.2802  217.958   7.8490  213.740   8.1570 4.218063 11.32009 
1 1 1   12   14   10 o   67.179   13.032   0.3805   0.1356   0.2836   0.1869   0.4883   0.1970   58.466   18.068   75.556   16.676 -17.08955 24.58682 
1 1 1   12   14   11 o  137.363   8.7240   1.5397   0.1916   1.8182   0.2625   1.2225   0.2802  148.654   11.070  120.543   14.773 28.11089 18.46016 
1 1 1   12   14   12 f  144.712   7.7167   1.7132   0.1788   1.5582   0.2604   1.8516   0.2460  136.264   12.014  149.434   10.306 -13.16943 15.82860 
1 1 1   12   14   13 o   74.950   11.135   0.4862   0.1300   0.6808   0.1912   0.3185   0.1774   87.220   14.122   58.046   17.538 29.17406 22.51684 
1 1 1   12   14   14 o   31.527   13.588   0.0267   0.1250  -0.0655   0.1757   0.1215   0.1780   31.750   14.671   40.843   16.818 -9.092300 22.31777 
1 1 1   12   14   15 f   67.272   14.568   0.4772   0.1529   0.3725   0.2230   0.5702   0.2101   52.301   19.614   67.954   18.669 -15.65301 27.07878 
1 1 1   12   14   16 o   45.853   16.314   0.2851   0.1513   0.3635   0.2092   0.1992   0.2189   47.076   18.636   38.658   17.266 8.417740 25.40481 
1 1 1   12   15    0 o   43.817   22.460   0.2268   0.2007   0.2268   0.2007   0.2268   0.2007   43.817   22.460   43.817   22.460 0.000000 0.000000 
1 1 1   12   15    1 o  562.515   4.8713   25.433   0.4403   24.546   0.6085   26.407   0.6380  552.537   6.8534  573.094   6.9275 -20.55664 9.744702 
1 1 1   12   15    2 o  494.060   4.0061   19.617   0.3181   18.968   0.4411   20.321   0.4590  485.756   5.6510  502.782   5.6814 -17.02634 8.013266 
1 1 1   12   15    3 f  412.057   4.1961   13.646   0.2778   13.689   0.3731   13.593   0.4164  412.655   5.6258  411.185   6.3014 1.470825 8.447279 
1 1 1   12   15    4 o  539.489   4.7567   23.395   0.4124   23.524   0.5751   23.258   0.5916  540.878   6.6165  537.796   6.8460 3.082520 9.520783 
1 1 1   12   15    5 o  141.286   5.7379   1.6050   0.1303   1.5423   0.1830   1.6694   0.1855  138.204   8.2778  143.821   8.0589 -5.616943 11.55284 
1 1 1   12   15    6 o  506.077   4.5587   20.589   0.3707   20.952   0.5275   20.235   0.5212  510.383   6.4315  501.577   6.4659 8.806396 9.119857 
1 1 1   12   15    7 o  223.400   5.2834   4.0137   0.1897   4.3387   0.2772   3.7277   0.2601  232.167   7.4311  215.193   7.5202 16.97383 10.57234 
1 1 1   12   15    8 o  287.308   5.2878   6.6410   0.2441   6.6191   0.3591   6.6599   0.3329  286.615   7.7971  287.557   7.2038 -0.9427795 10.61555 
1 1 1   12   15    9 o   50.855   13.855   0.2174   0.1163   0.1872   0.1736   0.2420   0.1566   50.310   17.515   54.212   16.501 -3.901840 24.06306 
1 1 1   12   15   10 o   91.639   11.139   0.6936   0.1607   0.6755   0.2466   0.7069   0.2118   88.668   17.922   91.595   14.901 -2.927261 23.30701 
1 1 1   12   15   11 o  186.385   7.2399   2.8171   0.2168   3.3231   0.3583   2.5246   0.2724  200.888   11.141  175.551   9.6942 25.33659 14.76836 
1 1 1   12   15   12 o   58.428   13.999   0.3013   0.1297   0.5532   0.2069   0.1382   0.1665   78.373   16.927   44.594   16.900 33.77921 23.91894 
1 1 1   12   15   13 o   87.463   10.075   0.6557   0.1390   0.7359   0.2031   0.5850   0.1907   89.878   14.562   79.324   15.514 10.55409 21.27732 
1 1 1   12   15   14 o   33.406   13.848   0.0639   0.1218  -0.0608   0.1708   0.1930   0.1738   31.184   14.429   44.709   17.190 -13.52506 22.44310 
1 1 1   12   15   15 o   42.555   15.733   0.2023   0.1424   0.0396   0.1946   0.3902   0.2091   34.699   15.812   53.711   19.175 -19.01180 24.85330 
1 1 1   12   15   16 o   31.996   14.216   0.0834   0.1464  -0.0442   0.2115   0.2007   0.2028   30.146   14.547   38.115   16.843 -7.969109 22.25526 
1 1 1   12   16    0 o  190.953   9.2654   2.9532   0.2828   2.9532   0.2828   2.9532   0.2828  190.953   9.2654  190.953   9.2654 0.000000 0.000000 
1 1 1   12   16    1 o  472.608   4.4678   17.952   0.3393   17.814   0.4766   18.094   0.4832  470.719   6.3009  474.401   6.3381 -3.681915 8.937111 
1 1 1   12   16    2 o  265.273   4.3819   5.6558   0.1868   5.7302   0.2414   5.5449   0.2948  266.986   5.6273  262.598   6.9866 4.388824 8.970985 
1 1 1   12   16    3 o  187.893   4.9958   2.8378   0.1508   2.7871   0.2224   2.8811   0.2053  186.159   7.4332  189.286   6.7494 -3.127121 10.04023 
1 1 1   12   16    4 o  208.729   5.4874   3.5026   0.1841   3.4632   0.2626   3.5407   0.2580  207.487   7.8764  209.804   7.6537 -2.317200 10.98255 
1 1 1   12   16    5 o  445.721   4.9135   15.971   0.3519   16.453   0.5220   15.570   0.4765  452.251   7.1824  439.979   6.7400 12.27206 9.849616 
1 1 1   12   16    6 o  281.451   5.3242   6.3699   0.2408   6.6595   0.3694   6.1560   0.3175  287.633   7.9924  276.596   7.1439 11.03699 10.71974 
1 1 1   12   16    7 o  278.127   4.9928   6.2212   0.2232   6.3232   0.3134   6.1164   0.3178  280.272   6.9586  275.635   7.1747 4.636353 9.994962 
1 1 1   12   16    8 o  162.828   6.1395   2.1347   0.1606   2.2345   0.2260   2.0328   0.2284  166.221   8.4904  158.454   9.0056 7.766785 12.37689 
1 1 1   12   16    9 o  155.920   6.5883   1.9604   0.1651   2.0615   0.2385   1.8674   0.2287  159.333   9.3570  151.607   9.4334 7.725952 13.28688 
1 1 1   12   16   10 o  124.008   8.5275   1.2528   0.1689   1.4308   0.2423   1.0845   0.2356  131.849   11.551  114.244   13.067 17.60509 17.44106 
1 1 1   12   16   11 o  118.241   8.0816   1.1436   0.1526   1.1599   0.2206   1.1286   0.2114  117.925   11.798  116.436   11.449 1.489197 16.43945 
1 1 1   12   16   12 o   47.800   14.705   0.2002   0.1240   0.3755   0.1844   0.0558   0.1674   63.823   17.473   38.942   16.197 24.88132 23.82510 
1 1 1   12   16   13 o   35.284   14.326   0.0697   0.1269   0.0616   0.1730   0.0792   0.1869   38.329   16.234   40.248   16.950 -1.918892 23.47015 
1 1 1   12   16   14 o   22.074   10.744  -0.1729   0.1220  -0.1848   0.1706  -0.1604   0.1745   26.921   13.009   27.965   13.422 -1.044304 18.69126 
1 1 1   12   16   15 o   36.691   15.083   0.1245   0.1429  -0.0407   0.1958   0.3125   0.2089   31.802   14.956   48.321   18.772 -16.51917 24.00099 
1 1 1   12   16   16 o   34.254   14.747   0.1368   0.1469  -0.0731   0.2020   0.3727   0.2141   28.477   13.852   44.975   18.474 -16.49831 23.09039 
1 1 1   12   17    0 o  156.549   11.998   2.0071   0.2978   2.0071   0.2978   2.0071   0.2978  156.549   11.998  156.549   11.998 0.000000 0.000000 
1 1 1   12   17    1 o  325.000   5.3216   8.4907   0.2779   8.7562   0.3694   8.1443   0.4220  329.988   6.9655  318.197   8.2522 11.79025 10.79894 
1 1 1   12   17    2 o  411.126   5.6342   13.588   0.3722   13.640   0.4787   13.509   0.5920  411.841   7.2335  409.748   8.9903 2.092407 11.53900 
1 1 1   12   17    3 o  330.904   4.7352   8.8017   0.2518   8.7534   0.3429   8.8583   0.3709  329.934   6.4677  331.886   6.9547 -1.951599 9.497310 
1 1 1   12   17    4 o  618.128   4.7547   30.715   0.4723   30.077   0.6424   31.466   0.6968  611.540   6.5369  625.468   6.9322 -13.92786 9.528193 
1 1 1   12   17    5 o  340.277   5.3842   9.3105   0.2944   9.0613   0.3888   9.6456   0.4508  335.594   7.2089  346.183   8.1038 -10.58969 10.84618 
1 1 1   12   17    6 o  226.963   5.4654   4.1430   0.1993   4.3940   0.2687   3.8358   0.2973  233.653   7.1556  218.233   8.4775 15.41997 11.09374 
1 1 1   12   17    7 o  115.345   7.6890   1.0766   0.1417   1.1501   0.1825   0.9652   0.2248  119.003   9.6280  108.397   13.175 10.60609 16.31842 
1 1 1   12   17    8 o  173.178   6.4684   2.4163   0.1800   2.5732   0.2336   2.1868   0.2825  178.570   8.1397  164.005   10.779 14.56499 13.50676 
1 1 1   12   17    9 o  211.664   6.2705   3.6136   0.2133   3.5215   0.2889   3.7238   0.3162  208.597   8.6194  214.403   9.1763 -5.805786 12.58963 
1 1 1   12   17   10 o  146.255   7.6609   1.7384   0.1794   1.6005   0.2470   1.8924   0.2611  139.441   11.114  151.798   10.774 -12.35692 15.47920 
1 1 1   12   17   11 o   83.023   10.561   0.5772   0.1377   0.5271   0.1951   0.6271   0.1945   77.283   16.224   85.068   14.760 -7.784721 21.93306 
1 1 1   12   17   12 o   31.024   13.207   0.0153   0.1155   0.0275   0.1678   0.0043   0.1592   37.054   15.850   35.008   15.209 2.046593 21.96662 
1 1 1   12   17   13 o   49.977   14.521   0.2381   0.1236   0.4692   0.1809   0.0358   0.1692   68.920   16.540   36.273   15.720 32.64662 22.81874 
1 1 1   12   17   14 o   28.020   12.751  -0.0277   0.1260  -0.1581   0.1700   0.1312   0.1876   27.454   13.195   40.420   17.002 -12.96638 21.52172 
1 1 1   12   17   15 o   40.559   15.488   0.1827   0.1405  -0.0176   0.1924   0.4118   0.2057   32.113   15.012   54.591   19.061 -22.47814 24.26317 
1 1 1   12   17   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   18    0 f  391.172   9.7065   12.334   0.6093   12.334   0.6093   12.334   0.6093  391.172   9.7065  391.172   9.7065 0.000000 0.000000 
1 1 1   12   18    1 o  606.447   5.8533   29.569   0.5704   28.824   1.0072   29.921   0.6921  598.351   10.475  609.958   7.0613 -11.60779 12.63272 
1 1 1   12   18    2 o  558.240   4.9158   25.051   0.4410   25.115   0.6222   24.987   0.6251  558.822   6.9290  557.392   6.9784 1.429993 9.834064 
1 1 1   12   18    3 o  138.819   5.7213   1.5495   0.1276   1.7513   0.1798   1.3445   0.1812  147.349   7.6202  128.953   8.7960 18.39603 11.63767 
1 1 1   12   18    4 o  200.386   4.8618   3.2283   0.1566   3.2637   0.2215   3.1928   0.2214  201.426   6.8417  199.223   6.9143 2.202408 9.727085 
1 1 1   12   18    5 o  182.539   5.6863   2.6799   0.1668   2.8927   0.2428   2.4898   0.2295  189.558   7.9716  175.857   8.1217 13.70071 11.38015 
1 1 1   12   18    6 o  257.157   5.2199   5.3192   0.2157   5.2762   0.3171   5.3563   0.2943  255.951   7.7093  257.934   7.1003 -1.982986 10.48086 
1 1 1   12   18    7 o  255.579   5.1539   5.2561   0.2117   5.1416   0.2958   5.3762   0.3031  252.597   7.2870  258.295   7.3012 -5.697510 10.31540 
1 1 1   12   18    8 o  120.972   7.5453   1.1856   0.1460   1.1438   0.2049   1.2288   0.2080  118.274   10.901  122.670   10.657 -4.395866 15.24457 
1 1 1   12   18    9 o  263.153   6.0228   5.5872   0.2547   6.0339   0.3438   5.0435   0.3792  273.082   7.8333  249.266   9.4675 23.81557 12.28798 
1 1 1   12   18   10 o  190.491   6.8479   2.9398   0.2096   3.5751   0.2976   2.3138   0.2954  209.494   8.8386  167.563   11.031 41.93152 14.13503 
1 1 1   12   18   11 o   76.751   10.810   0.4980   0.1296   0.5990   0.1871   0.4049   0.1797   82.781   14.601   67.037   16.737 15.74353 22.21019 
1 1 1   12   18   12 o   42.866   14.822   0.1561   0.1243   0.1527   0.1752   0.1596   0.1762   44.899   17.259   45.426   17.346 -0.5262375 24.46977 
1 1 1   12   18   13 o   63.022   13.736   0.3762   0.1352   0.5155   0.1907   0.2355   0.1917   71.451   16.877   48.999   18.223 22.45218 24.83832 
1 1 1   12   18   14 o   62.135   15.517   0.4056   0.1545   0.6140   0.2202   0.2036   0.2168   73.043   18.684   44.735   18.503 28.30846 26.29535 
1 1 1   12   18   15 o   35.902   15.040   0.1224   0.1459   0.0858   0.2055   0.1596   0.2071   35.912   16.319   38.996   17.135 -3.084724 23.66323 
1 1 1   12   19    0 o  441.882   9.3148   15.733   0.6608   15.733   0.6608   15.733   0.6608  441.882   9.3148  441.882   9.3148 0.000000 0.000000 
1 1 1   12   19    1 o  401.781   6.2053   12.981   0.4007   13.416   0.5762   12.574   0.5575  408.298   8.7815  395.265   8.7768 13.03333 12.41566 
1 1 1   12   19    2 o  690.117   4.7694   38.287   0.5289   38.273   0.7484   38.300   0.7477  689.818   6.7509  690.065   6.7424 -0.2476807 9.541207 
1 1 1   12   19    3 o  660.849   4.4185   35.107   0.4692   34.717   0.6555   35.517   0.6720  657.011   6.2090  664.529   6.2924 -7.518066 8.839989 
1 1 1   12   19    4 f  272.207   4.5991   5.9573   0.2012   5.9300   0.2826   5.9855   0.2864  271.498   6.4784  272.763   6.5341 -1.264648 9.201317 
1 1 1   12   19    5 o  245.999   5.0561   4.8670   0.1999   4.5295   0.2714   5.2668   0.2954  237.209   7.1203  255.781   7.1877 -18.57222 10.11736 
1 1 1   12   19    6 o   38.939   13.298   0.1128   0.0999   0.0049   0.1438   0.2135   0.1389   34.897   14.793   51.119   15.535 -16.22235 21.45149 
1 1 1   12   19    7 o  120.895   6.9273   1.1819   0.1340   1.1332   0.1903   1.2298   0.1888  117.934   10.138  122.971   9.6318 -5.036682 13.98368 
1 1 1   12   19    8 o  220.149   5.8562   3.9065   0.2072   4.0722   0.2902   3.7343   0.2958  224.456   8.0464  214.856   8.5683 9.599274 11.75412 
1 1 1   12   19    9 o   81.388   10.749   0.5495   0.1371   0.5024   0.1969   0.5939   0.1911   76.295   16.538   83.607   14.763 -7.311539 22.16925 
1 1 1   12   19   10 o  149.245   7.4431   1.8109   0.1785   1.8474   0.2509   1.7735   0.2541  149.532   10.507  146.353   10.880 3.178970 15.12535 
1 1 1   12   19   11 o   40.044   14.362   0.1231   0.1174   0.0637   0.1653   0.1835   0.1669   39.278   16.195   47.704   17.118 -8.425758 23.56439 
1 1 1   12   19   12 o   73.914   11.981   0.4835   0.1374   0.5907   0.1958   0.3792   0.1930   79.293   15.917   62.001   18.186 17.29221 24.16826 
1 1 1   12   19   13 o   33.631   13.896   0.0623   0.1221   0.0401   0.1743   0.0838   0.1711   36.245   15.827   38.339   16.187 -2.094681 22.63914 
1 1 1   12   19   14 o   48.554   16.039   0.2560   0.1454   0.3917   0.2123   0.1360   0.1996   56.235   19.379   40.602   17.326 15.63358 25.99548 
1 1 1   12   19   15 o   38.155   16.026   0.1679   0.1663  -0.2283   0.2226   0.6680   0.2501   27.693   13.684   64.285   21.025 -36.59148 25.08546 
1 1 1   12   20    0 o  234.941   10.265   4.4703   0.3859   4.4703   0.3859   4.4703   0.3859  234.941   10.265  234.941   10.265 0.000000 0.000000 
1 1 1   12   20    1 o  255.201   6.9562   5.2393   0.2853   5.0977   0.4003   5.3854   0.4067  251.573   9.9016  258.583   9.7865 -7.010071 13.92184 
1 1 1   12   20    2 o  245.566   5.2685   4.8489   0.2079   4.9186   0.2953   4.7804   0.2927  247.233   7.4333  243.733   7.4740 3.499573 10.54112 
1 1 1   12   20    3 o  502.171   4.4506   20.274   0.3592   20.600   0.5053   19.942   0.5106  506.041   6.2140  497.881   6.3814 8.160278 8.907088 
1 1 1   12   20    4 o  403.950   4.3763   13.120   0.2841   13.048   0.3985   13.195   0.4051  402.699   6.1573  404.955   6.2256 -2.256195 8.756231 
1 1 1   12   20    5 o  102.191   7.1325   0.8451   0.1164   0.8972   0.1686   0.7976   0.1609  104.948   10.123   98.874   10.276 6.073730 14.42427 
1 1 1   12   20    6 o  112.603   7.1165   1.0259   0.1281   0.9282   0.1800   1.1262   0.1824  106.605   10.648  117.667   9.7337 -11.06166 14.42680 
1 1 1   12   20    7 o  125.222   7.2680   1.2694   0.1456   1.2236   0.2040   1.3170   0.2080  122.440   10.467  127.095   10.270 -4.655182 14.66446 
1 1 1   12   20    8 o  185.468   6.3727   2.7763   0.1899   2.8186   0.2571   2.7254   0.2818  186.540   8.5766  182.994   9.6170 3.546204 12.88578 
1 1 1   12   20    9 o  137.125   7.6172   1.5298   0.1672   1.4155   0.2354   1.6461   0.2375  130.906   11.301  141.482   10.521 -10.57585 15.44042 
1 1 1   12   20   10 o   39.745   14.624   0.1117   0.1228   0.0555   0.1705   0.1724   0.1770   39.705   16.415   47.983   17.573 -8.277676 24.04696 
1 1 1   12   20   11 o   36.722   14.085   0.0890   0.1165  -0.0220   0.1656   0.1979   0.1640   34.352   15.198   48.310   17.008 -13.95799 22.80919 
1 1 1   12   20   12 o   69.551   12.044   0.4330   0.1297   0.4484   0.1833   0.4174   0.1837   67.669   16.902   64.979   17.290 2.689804 24.17898 
1 1 1   12   20   13 o   49.892   15.893   0.2520   0.1435   0.2250   0.2017   0.2797   0.2043   47.646   18.462   51.246   18.860 -3.600491 26.39263 
1 1 1   12   20   14 o   28.935   13.246  -0.0252   0.1386   0.0095   0.2006  -0.0568   0.1917   34.739   15.915   31.855   14.922 2.883923 21.81624 
1 1 1   12   21    0 o   72.567   24.518   0.5520   0.2558   0.5520   0.2558   0.5520   0.2558   72.567   24.518   72.567   24.518 0.000000 0.000000 
1 1 1   12   21    1 o  245.699   7.1902   4.8583   0.2839   5.3444   0.4135   4.4250   0.3904  257.507   9.9933  234.284   10.370 23.22250 14.40181 
1 1 1   12   21    2 o  176.691   5.7180   2.5112   0.1624   2.3839   0.2284   2.6412   0.2308  172.053   8.2610  181.115   7.9308 -9.062424 11.45177 
1 1 1   12   21    3 o  305.403   4.6418   7.5003   0.2278   7.7010   0.3193   7.2922   0.3252  309.346   6.4221  301.002   6.7224 8.344147 9.296977 
1 1 1   12   21    4 o  311.960   4.5513   7.8267   0.2282   8.2545   0.3243   7.4076   0.3210  320.237   6.3024  303.339   6.5860 16.89749 9.115643 
1 1 1   12   21    5 o  187.060   5.3437   2.8159   0.1606   2.8110   0.2239   2.8211   0.2305  186.758   7.4619  187.076   7.6684 -0.3188324 10.69972 
1 1 1   12   21    6 o   61.113   12.013   0.3134   0.1138   0.2154   0.1593   0.4154   0.1625   51.936   16.766   70.072   14.891 -18.13604 22.42356 
1 1 1   12   21    7 o  279.911   5.6115   6.3141   0.2524   6.4227   0.3511   6.1980   0.3631  281.929   7.7505  276.867   8.1608 5.061249 11.25472 
1 1 1   12   21    8 o  143.725   7.1785   1.6713   0.1658   1.5987   0.2220   1.7628   0.2494  139.792   9.9452  146.636   10.656 -6.843842 14.57588 
1 1 1   12   21    9 o  139.808   6.8381   1.5854   0.1536   1.5488   0.2157   1.6231   0.2189  137.164   9.8497  140.465   9.7588 -3.301086 13.86543 
1 1 1   12   21   10 o  147.849   7.0862   1.7840   0.1684   2.1266   0.2431   1.4683   0.2334  160.189   9.4871  132.255   11.083 27.93344 14.58867 
1 1 1   12   21   11 o   75.051   10.725   0.4852   0.1257   0.7348   0.1803   0.2492   0.1753   91.582   12.580   52.242   17.616 39.34046 21.64662 
1 1 1   12   21   12 o   80.860   11.906   0.5844   0.1501   0.6695   0.2115   0.4982   0.2129   83.112   16.422   69.564   18.662 13.54799 24.85834 
1 1 1   12   21   13 o   56.154   15.232   0.3181   0.1409   0.2723   0.2045   0.3595   0.1945   50.467   18.812   57.057   18.534 -6.590435 26.40858 
1 1 1   12   21   14 o   42.469   15.447   0.1963   0.1365   0.1873   0.1927   0.2055   0.1933   41.862   17.390   42.890   17.577 -1.028072 24.72567 
1 1 1   12   22    0 o  109.236   17.214   1.0362   0.2797   1.0362   0.2797   1.0362   0.2797  109.236   17.214  109.236   17.214 0.000000 0.000000 
1 1 1   12   22    1 o   99.246   12.073   0.8074   0.1886   0.6802   0.2619   0.9444   0.2718   89.774   18.759  106.670   16.377 -16.89595 24.90211 
1 1 1   12   22    2 o  391.538   4.9754   12.330   0.3130   12.585   0.4480   12.087   0.4376  395.359   7.0518  387.464   7.0279 7.894867 9.955914 
1 1 1   12   22    3 o   89.566   7.9744   0.6516   0.1136   0.8165   0.1334   0.2174   0.2165  100.298   8.3534   55.157   19.529 45.14087 21.24031 
1 1 1   12   22    4 o  173.873   5.2619   2.4328   0.1470   2.4446   0.2047   2.4202   0.2113  174.172   7.3136  173.282   7.5882 0.8900757 10.53894 
1 1 1   12   22    5 f  218.984   5.2824   3.8602   0.1859   3.7990   0.2581   3.9261   0.2679  217.048   7.4011  220.632   7.5561 -3.583786 10.57685 
1 1 1   12   22    6 o  147.459   6.5507   1.7535   0.1552   1.7617   0.2210   1.7456   0.2181  147.227   9.3883  146.563   9.3093 0.6634979 13.22125 
1 1 1   12   22    7 f   72.632   10.460   0.4377   0.1186   0.6945   0.1714   0.2020   0.1642   91.488   11.944   50.696   17.048 40.79174 20.81574 
1 1 1   12   22    8 o  121.292   8.0009   1.1997   0.1551   0.9985   0.2091   1.4456   0.2312  109.544   12.078  132.390   10.966 -22.84608 16.31333 
1 1 1   12   22    9 o   70.100   11.008   0.4155   0.1199   0.3801   0.1711   0.4496   0.1681   65.434   16.325   71.629   15.081 -6.194809 22.22529 
1 1 1   12   22   10 o   45.943   14.958   0.1815   0.1267   0.3922   0.1791  -0.0294   0.1792   65.303   16.927   35.533   15.760 29.77011 23.12837 
1 1 1   12   22   11 o   93.606   9.4091   0.7433   0.1396   0.5886   0.1951   0.9059   0.1999   79.487   15.828  101.469   12.526 -21.98237 20.18487 
1 1 1   12   22   12 o   44.185   15.139   0.1800   0.1295   0.1438   0.1793   0.2195   0.1872   43.069   17.187   48.368   18.005 -5.298859 24.89148 
1 1 1   12   22   13 o   69.367   13.290   0.4617   0.1428   0.6534   0.2021   0.2707   0.2017   79.695   16.327   49.819   18.661 29.87659 24.79510 
1 1 1   12   23    0 o   86.136   21.606   0.7070   0.2587   0.7070   0.2587   0.7070   0.2587   86.136   21.606   86.136   21.606 0.000000 0.000000 
1 1 1   12   23    1 o   82.435   14.281   0.5667   0.1823   0.7617   0.2633   0.3869   0.2527   95.161   17.873   68.553   20.980 26.60780 27.56084 
1 1 1   12   23    2 o  351.794   5.1225   9.9571   0.2896   10.214   0.4199   9.7238   0.4000  356.058   7.3377  347.428   7.1636 8.630035 10.25474 
1 1 1   12   23    3 o  208.490   6.8407   3.5019   0.2292   3.4597   0.3166   3.5483   0.3323  206.976   9.5173  209.569   9.8661 -2.592911 13.70837 
1 1 1   12   23    4 o  508.548   4.8867   20.813   0.3994   20.704   0.5552   20.929   0.5749  506.840   6.8165  509.544   7.0206 -2.703369 9.785357 
1 1 1   12   23    5 o  406.600   5.1560   13.312   0.3369   12.513   0.4300   14.582   0.5420  393.898   6.7938  424.916   7.9382 -31.01791 10.44844 
1 1 1   12   23    6 o  231.268   6.4139   4.3161   0.2384   4.8686   0.3239   3.6629   0.3521  245.286   8.2162  212.324   10.320 32.96228 13.19114 
1 1 1   12   23    7 o  194.576   5.9122   3.0573   0.1849   3.0103   0.2607   3.1049   0.2622  192.576   8.4240  195.601   8.3410 -3.024551 11.85481 
1 1 1   12   23    8 o  139.111   7.0332   1.5746   0.1567   1.5333   0.2137   1.6225   0.2305  136.470   9.8111  140.233   10.299 -3.762787 14.22456 
1 1 1   12   23    9 o   93.902   8.6342   0.7298   0.1288   0.7689   0.1837   0.6920   0.1807   95.028   12.322   89.847   12.883 5.180138 17.82713 
1 1 1   12   23   10 o   24.464   11.404  -0.0895   0.1098  -0.1649   0.1580  -0.0192   0.1526   27.718   13.154   33.121   14.624 -5.403046 19.66915 
1 1 1   12   23   11 o   39.905   14.515   0.1293   0.1205   0.2917   0.1741  -0.0201   0.1670   55.021   17.499   33.934   15.124 21.08744 23.12888 
1 1 1   12   23   12 o   54.098   15.083   0.2846   0.1360   0.2799   0.1908   0.2894   0.1941   52.535   18.355   53.225   18.517 -0.6902390 26.07260 
1 1 1   12   23   13 o   44.648   15.821   0.2061   0.1421   0.4087   0.2042   0.0158   0.1979   58.694   18.983   35.527   16.094 23.16672 24.88686 
1 1 1   12   24    0 o  304.525   10.964   7.5322   0.5350   7.5322   0.5350   7.5322   0.5350  304.525   10.964  304.525   10.964 0.000000 0.000000 
1 1 1   12   24    1 o  347.401   7.5128   9.7288   0.4194   9.3537   0.5871   10.120   0.5994  340.061   10.744  353.755   10.544 -13.69333 15.05293 
1 1 1   12   24    2 o   37.940   12.526   0.1113   0.0887   0.0153   0.1309   0.1928   0.1206   33.960   14.240   48.379   14.425 -14.41880 20.26905 
1 1 1   12   24    3 o  364.564   5.7800   10.704   0.3386   10.678   0.4754   10.730   0.4825  363.717   8.1329  364.576   8.2352 -0.8581543 11.57426 
1 1 1   12   24    4 o  215.873   5.4228   3.7534   0.1881   4.0306   0.2709   3.4953   0.2614  223.453   7.5453  208.053   7.8184 15.39970 10.86554 
1 1 1   12   24    5 o   55.716   11.933   0.2624   0.1036   0.4250   0.1475   0.1041   0.1456   70.973   13.428   41.660   15.798 29.31311 20.73430 
1 1 1   12   24    6 o   98.580   7.9532   0.7923   0.1249   0.8571   0.1769   0.7278   0.1765  101.917   10.971   93.565   12.014 8.351639 16.26995 
1 1 1   12   24    7 o  141.724   6.5045   1.6261   0.1481   1.7078   0.2112   1.5470   0.2079  144.433   9.1453  137.342   9.4763 7.090668 13.16950 
1 1 1   12   24    8 f  103.860   8.4620   0.8876   0.1400   0.9119   0.1932   0.8608   0.2031  104.170   11.748  100.756   12.837 3.413277 17.40156 
1 1 1   12   24    9 o   47.233   14.364   0.1949   0.1187   0.1208   0.1747   0.2584   0.1618   43.653   17.108   53.837   16.839 -10.18392 24.00491 
1 1 1   12   24   10 o   63.173   13.128   0.3566   0.1289   0.5816   0.1907   0.1674   0.1749   79.797   15.433   46.104   17.357 33.69312 23.22577 
1 1 1   12   24   11 o   66.869   13.204   0.4065   0.1368   0.3876   0.1905   0.4266   0.1968   62.513   17.990   65.519   18.091 -3.005238 25.51374 
1 1 1   12   24   12 o   43.098   15.877   0.1694   0.1448   0.2370   0.2122   0.1104   0.1982   49.134   18.964   41.430   17.452 7.703365 25.77253 
1 1 1   12   25    0 o   30.222   19.684  -0.0108   0.2315  -0.0108   0.2315  -0.0108   0.2315   30.222   19.684   30.222   19.684 0.000000 0.000000 
1 1 1   12   25    1 o  307.464   6.8952   7.6217   0.3407   7.0497   0.4756   8.2246   0.4882  295.139   10.028  318.897   9.5272 -23.75821 13.83225 
1 1 1   12   25    2 o  152.568   6.0960   1.8757   0.1495   1.9904   0.2142   1.7667   0.2087  156.720   8.5359  147.580   8.8395 9.140015 12.28817 
1 1 1   12   25    3 o  154.829   8.0399   1.9421   0.1994   1.9356   0.2667   1.9504   0.3002  154.053   10.840  154.338   12.202 -0.2845917 16.32158 
1 1 1   12   25    4 f  127.372   6.6839   1.3131   0.1363   1.3211   0.1923   1.3051   0.1933  127.295   9.4698  126.496   9.5792 0.7988968 13.46989 
1 1 1   12   25    5 o  318.103   5.2767   8.1595   0.2697   8.2858   0.3422   7.9523   0.4383  320.221   6.6507  313.079   8.7110 7.141785 10.95960 
1 1 1   12   25    6 f  159.923   5.9260   2.0669   0.1523   1.9684   0.2106   2.1749   0.2205  155.378   8.4669  163.356   8.4278 -7.978073 11.94639 
1 1 1   12   25    7 o   31.351   12.609   0.0412   0.0973   0.0320   0.1381   0.0504   0.1371   35.292   14.698   36.411   14.850 -1.119366 20.89366 
1 1 1   12   25    8 f   99.734   9.0843   0.8248   0.1440   0.8703   0.2074   0.7825   0.2001  100.848   13.110   95.416   13.418 5.431419 18.75919 
1 1 1   12   25    9 o   56.899   13.562   0.2886   0.1223   0.2540   0.1753   0.3213   0.1705   53.347   17.610   59.084   17.029 -5.737129 24.49700 
1 1 1   12   25   10 o   22.990   11.002  -0.1426   0.1154  -0.1137   0.1687  -0.1680   0.1582   30.516   14.196   27.463   13.070 3.052883 19.29654 
1 1 1   12   25   11 o   31.470   13.469   0.0215   0.1213  -0.0275   0.1704   0.0719   0.1727   33.658   15.118   38.860   16.326 -5.201424 22.25059 
1 1 1   12   25   12 o   65.357   26.115   0.6536   0.4145   0.6536   0.4145   0.0000   0.0000   65.357   26.115  ?   ?  0.000000 26.11467 
1 1 1   12   26    0 o   51.247   27.814   0.3294   0.3222   0.3294   0.3222   0.3294   0.3222   51.247   27.814   51.247   27.814 0.000000 0.000000 
1 1 1   12   26    1 o  152.307   10.996   1.8940   0.2673   2.2864   0.4069   1.5960   0.3546  166.221   15.408  138.389   16.255 27.83220 22.39716 
1 1 1   12   26    2 o  103.174   7.6190   0.8648   0.1254   0.9438   0.1817   0.7929   0.1734  107.267   10.683   98.121   11.195 9.146416 15.47423 
1 1 1   12   26    3 o  245.805   6.1418   4.8751   0.2426   4.9990   0.3210   4.7099   0.3705  248.542   8.0365  240.887   9.5715 7.654480 12.49793 
1 1 1   12   26    4 o  235.713   5.4909   4.4819   0.2080   4.7691   0.2964   4.2033   0.2919  242.711   7.5995  227.771   7.9756 14.93925 11.01643 
1 1 1   12   26    5 o  242.134   5.5504   4.7341   0.2160   4.8364   0.2869   4.6003   0.3281  244.296   7.3081  237.876   8.5825 6.420486 11.27245 
1 1 1   12   26    6 o  138.897   6.3887   1.5629   0.1426   1.8249   0.2062   1.3226   0.1975  149.348   8.6268  126.727   9.7711 22.62156 13.03439 
1 1 1   12   26    7 o   44.663   13.305   0.1705   0.1026   0.2699   0.1473   0.0767   0.1431   55.394   15.782   38.645   15.376 16.74908 22.03359 
1 1 1   12   26    8 o   73.816   10.356   0.4611   0.1195   0.3749   0.1723   0.5408   0.1658   64.267   16.575   78.750   13.591 -14.48312 21.43468 
1 1 1   12   26    9 o  104.192   8.9377   0.9068   0.1482   0.7959   0.2141   1.0089   0.2054   94.688   14.534  108.353   11.995 -13.66525 18.84473 
1 1 1   12   26   10 o   52.202   15.245   0.2522   0.1359   0.2281   0.1977   0.2737   0.1870   50.822   18.578   54.017   18.195 -3.195232 26.00389 
1 1 1   12   26   11 f   47.772   15.707   0.2174   0.1395   0.1128   0.1923   0.3338   0.2028   41.934   17.393   56.806   18.947 -14.87275 25.71980 
1 1 1   12   27    0 o   43.429   23.429   0.2363   0.2273   0.2363   0.2273   0.2363   0.2273   43.429   23.429   43.429   23.429 0.000000 0.000000 
1 1 1   12   27    1 o  143.703   8.8940   1.6809   0.2044   1.7714   0.2916   1.5935   0.2865  146.641   12.494  138.888   12.988 7.752731 18.02210 
1 1 1   12   27    2 f  191.390   5.6409   2.9549   0.1735   3.1019   0.2465   2.8106   0.2443  195.731   7.8357  186.253   8.1608 9.477097 11.31359 
1 1 1   12   27    3 o  126.089   7.6729   1.2926   0.1547   1.1916   0.2046   1.4275   0.2364  120.367   10.691  131.661   11.284 -11.29384 15.54417 
1 1 1   12   27    4 o   61.220   10.139   0.3139   0.0963   0.2613   0.1334   0.3710   0.1391   55.104   14.764   65.836   13.594 -10.73113 20.06923 
1 1 1   12   27    5 o  201.760   6.3887   3.2968   0.2071   3.2919   0.3060   3.3009   0.2815  200.659   9.4882  201.208   8.7046 -0.5495911 12.87617 
1 1 1   12   27    6 f  147.940   6.0297   1.7738   0.1433   1.6215   0.1989   1.9383   0.2068  140.489   8.8560  153.812   8.3970 -13.32347 12.20407 
1 1 1   12   27    7 o   29.647   12.358   0.0216   0.0978   0.1171   0.1417  -0.0652   0.1351   41.413   15.617   29.248   13.268 12.16487 20.49205 
1 1 1   12   27    8 o   52.182   13.740   0.2417   0.1168   0.2888   0.1705   0.2001   0.1604   56.483   17.219   48.757   16.840 7.725952 24.08459 
1 1 1   12   27    9 o   85.054   10.413   0.6159   0.1394   0.6594   0.1981   0.5733   0.1961   85.679   14.928   79.175   15.964 6.503357 21.85631 
1 1 1   12   27   10 o   31.924   13.618   0.0224   0.1232  -0.0012   0.1758   0.0452   0.1728   35.636   15.718   37.730   16.110 -2.094208 22.50771 
1 1 1   12   28    0 o   98.092   19.275   0.8972   0.2704   0.8972   0.2704   0.8972   0.2704   98.092   19.275   98.092   19.275 0.000000 0.000000 
1 1 1   12   28    1 o  268.464   7.4730   5.8382   0.3224   5.5905   0.4716   6.0554   0.4417  261.382   11.229  272.511   10.086 -11.12869 15.09370 
1 1 1   12   28    2 o   79.450   8.3680   0.5182   0.1052   0.5685   0.1520   0.4719   0.1458   82.451   11.813   74.775   12.579 7.675880 17.25657 
1 1 1   12   28    3 o  180.995   6.8597   2.6534   0.1995   2.5527   0.2574   2.8050   0.3158  176.772   9.0916  184.757   10.683 -7.984833 14.02773 
1 1 1   12   28    4 o   98.737   6.9752   0.7946   0.1100   0.9754   0.1596   0.6311   0.1517  108.913   9.2034   86.929   11.117 21.98399 14.43261 
1 1 1   12   28    5 o  102.325   7.9346   0.8582   0.1295   0.7853   0.1769   0.9422   0.1899   96.765   11.609  106.216   11.300 -9.451080 16.20082 
1 1 1   12   28    6 o   32.980   12.763   0.0625   0.0963   0.1416   0.1370  -0.0148   0.1354   43.260   15.514   31.978   13.957 11.28118 20.86802 
1 1 1   12   28    7 o  111.460   7.5179   1.0201   0.1339   0.8474   0.1885   1.1958   0.1901   99.869   11.986  119.778   9.9687 -19.90906 15.58958 
1 1 1   12   28    8 o  102.125   8.5869   0.8664   0.1396   0.6886   0.2015   1.0305   0.1936   88.186   14.741  110.294   11.072 -22.10800 18.43641 
1 1 1   12   28    9 o   38.772   15.087   0.0999   0.1351   0.2058   0.2001   0.0110   0.1832   49.705   18.592   37.313   16.263 12.39258 24.70100 
1 1 1   12   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   29    0 o  215.702   13.276   3.9260   0.4562   3.9260   0.4562   3.9260   0.4562  215.702   13.276  215.702   13.276 0.000000 0.000000 
1 1 1   12   29    1 o  310.281   8.2715   7.8280   0.4124   8.0217   0.5925   7.6461   0.5744  312.185   11.811  304.841   11.726 7.344238 16.64314 
1 1 1   12   29    2 o  197.705   5.7731   3.1599   0.1834   3.0371   0.2588   3.2837   0.2600  193.189   8.3371  200.964   8.0495 -7.774567 11.58889 
1 1 1   12   29    3 o   53.935   12.397   0.2500   0.1052   0.3469   0.1564   0.1699   0.1422   63.013   15.542   46.359   15.863 16.65377 22.20721 
1 1 1   12   29    4 o  118.248   6.1973   1.1360   0.1174   1.2354   0.1660   1.0368   0.1659  122.750   8.4677  112.169   9.2882 10.58115 12.56872 
1 1 1   12   29    5 o   37.176   13.000   0.1050   0.0957   0.0701   0.1383   0.1370   0.1325   37.792   15.091   42.671   15.263 -4.878784 21.46390 
1 1 1   12   29    6 o  143.648   6.4190   1.6772   0.1482   1.7677   0.2092   1.5860   0.2099  146.439   8.9325  138.453   9.4918 7.985855 13.03398 
1 1 1   12   29    7 o   98.887   8.2547   0.8084   0.1300   0.8679   0.1810   0.7452   0.1868  101.276   11.314   93.097   12.825 8.178734 17.10223 
1 1 1   12   29    8 o  104.434   8.5487   0.9079   0.1422   1.2599   0.2071   0.5935   0.1957  122.021   10.667   80.982   15.601 41.03883 18.89864 
1 1 1   12   29    9 o   56.097   26.125   0.0161   0.5738   0.0161   0.5738   0.0000   0.0000   56.097   26.125  ?   ?  0.000000 26.12465 
1 1 1   12   30    0 o  135.921   14.109   1.6068   0.3006   1.6068   0.3006   1.6068   0.3006  135.921   14.109  135.921   14.109 0.000000 0.000000 
1 1 1   12   30    1 o  184.743   8.3521   2.7799   0.2480   2.8867   0.3489   2.6708   0.3525  186.721   11.685  179.285   12.309 7.435272 16.97260 
1 1 1   12   30    2 o  126.870   6.2753   1.3037   0.1279   1.3071   0.1825   1.3004   0.1794  126.184   9.0623  125.896   8.9239 0.2877197 12.71854 
1 1 1   12   30    3 o  144.262   6.9462   1.6897   0.1610   1.5981   0.2313   1.7760   0.2244  139.032   10.427  146.927   9.5539 -7.895218 14.14233 
1 1 1   12   30    4 o   69.102   8.8630   0.3968   0.0962   0.2901   0.1354   0.5054   0.1366   57.574   14.606   77.417   11.315 -19.84224 18.47657 
1 1 1   12   30    5 f  111.984   6.9206   1.0239   0.1239   1.0575   0.1701   0.9859   0.1809  113.050   9.4492  108.766   10.482 4.283623 14.11248 
1 1 1   12   30    6 o   80.525   9.8290   0.5433   0.1245   0.6096   0.1805   0.4830   0.1721   83.789   13.894   73.943   14.993 9.846405 20.44111 
1 1 1   12   30    7 o   57.177   14.117   0.2921   0.1289   0.1875   0.1632   0.4656   0.2102   47.762   16.953   70.590   18.358 -22.82827 24.98869 
1 1 1   12   30    8 o   86.438   32.409   0.9868   0.6086   0.9868   0.6086   0.0000   0.0000   86.438   32.409  ?   ?  0.000000 32.40880 
1 1 1   12   31    0 o   31.569   20.624   0.0278   0.2570   0.0278   0.2570   0.0278   0.2570   31.569   20.624   31.569   20.624 0.000000 0.000000 
1 1 1   12   31    1 o   61.663   17.780   0.3342   0.1859   0.2296   0.2694   0.4293   0.2568   56.801   21.505   69.310   21.134 -12.50878 30.15184 
1 1 1   12   31    2 o  110.776   6.7792   0.9993   0.1201   1.2342   0.1748   0.7891   0.1653  122.584   8.9328   97.353   10.747 25.23124 13.97457 
1 1 1   12   31    3 o   80.885   9.3908   0.5430   0.1198   0.4560   0.1750   0.6196   0.1643   72.124   15.559   85.569   12.301 -13.44467 19.83460 
1 1 1   12   31    4 o   49.561   12.208   0.2125   0.0966   0.3325   0.1156  -0.0650   0.1758   62.264   11.989   34.114   15.337 28.15050 19.46724 
1 1 1   12   31    5 o   45.302   12.664   0.1776   0.0958   0.2463   0.1309   0.0984   0.1405   52.910   14.809   39.911   15.426 12.99858 21.38388 
1 1 1   12   31    6 o   60.406   13.061   0.3207   0.1231   0.4681   0.1854   0.2044   0.1646   71.869   16.414   49.349   17.060 22.51971 23.67422 
1 1 1   12   32    0 o   37.707   22.659   0.1775   0.2476   0.1775   0.2476   0.1775   0.2476   37.707   22.659   37.707   22.659 0.000000 0.000000 
1 1 1   12   32    1 o   42.609   16.722   0.1024   0.1671   0.0742   0.2352   0.1312   0.2375   46.211   19.206   49.351   19.750 -3.139687 27.54886 
1 1 1   12   32    2 f   92.265   8.9805   0.7031   0.1315   0.6230   0.2749   0.7268   0.1497   82.477   20.756   93.487   10.126 -11.01048 23.09433 
1 1 1   12   32    3 o  127.755   7.7633   1.3361   0.1586   1.4086   0.2310   1.2713   0.2182  129.934   11.171  123.417   11.123 6.517456 15.76380 
1 1 1   12   32    4 o   59.032   15.809   0.3102   0.1530   0.2699   0.2365   0.3392   0.2006   57.028   20.388   61.403   18.670 -4.374928 27.64454 
1 1 1   12   32    5 o   62.427   25.277   0.2854   0.3940  -0.0148   0.8903   0.3585   0.4393   70.024   32.588   66.701   26.803 3.322586 42.19425 
1 1 1   12   33    0 f   45.527   26.081   0.3271   0.3022   0.3271   0.3022   0.3271   0.3022   45.527   26.081   45.527   26.081 0.000000 0.000000 
1 1 1   12   33    1 o   47.837   18.408   0.1513   0.1994   0.0597   0.2671   0.2666   0.2998   47.518   20.153   59.453   22.643 -11.93543 30.31230 
1 1 1   12   33    2 o   54.547   21.571   0.1934   0.2801   0.0170   0.4451   0.3090   0.3604   56.415   24.940   63.524   24.660 -7.109230 35.07313 
1 1 1   12   33    3 f  103.931   23.396   1.0373   0.3813   1.0373   0.3813   0.0000   0.0000  103.931   23.396  ?   ?  0.000000 23.39639 
1 1 1   13    1    0 o  969.652   5.3488   75.567   0.8334   75.567   0.8334   75.567   0.8334  969.652   5.3488  969.652   5.3488 0.000000 0.000000 
1 1 1   13    1    1 o  539.071   3.8813   23.353   0.3362   23.179   0.4730   23.532   0.4781  537.004   5.4810  541.078   5.4981 -4.074585 7.763405 
1 1 1   13    1    2 o  273.245   4.2703   6.0006   0.1875   5.8265   0.2641   6.1777   0.2663  269.216   6.1039  277.213   5.9778 -7.997345 8.543542 
1 1 1   13    1    3 o  375.335   3.5467   11.322   0.2139   11.319   0.3018   11.325   0.3033  375.242   5.0046  375.344   5.0282 -0.1021423 7.094265 
1 1 1   13    1    4 o  150.404   4.1714   1.8183   0.1008   1.8336   0.1426   1.8031   0.1425  151.005   5.8785  149.744   5.9226 1.260666 8.344670 
1 1 1   13    1    5 o  211.342   3.8356   3.5901   0.1303   3.6292   0.1833   3.5501   0.1851  212.458   5.3695  210.126   5.4828 2.332870 7.674170 
1 1 1   13    1    6 o  488.418   4.2042   19.175   0.3300   19.089   0.4588   19.267   0.4750  487.231   5.8594  489.489   6.0384 -2.257904 8.413941 
1 1 1   13    1    7 o  639.966   4.3822   32.921   0.4507   32.634   0.6376   33.208   0.6371  637.033   6.2285  642.617   6.1692 -5.583191 8.766557 
1 1 1   13    1    8 o  343.504   4.2371   9.4846   0.2339   9.4815   0.3374   9.4875   0.3245  343.372   6.1153  343.494   5.8783 -0.1212463 8.482418 
1 1 1   13    1    9 o  768.037   4.3237   47.420   0.5336   47.371   0.7582   47.468   0.7512  767.451   6.1475  768.242   6.0851 -0.7905273 8.649869 
1 1 1   13    1   10 o  261.376   5.6216   5.4951   0.2361   5.7498   0.3422   5.2637   0.3262  267.220   7.9692  255.677   7.9396 11.54327 11.24923 
1 1 1   13    1   11 o  295.906   5.1778   7.0446   0.2462   7.5335   0.3571   6.6017   0.3399  305.809   7.2670  286.260   7.3890 19.54877 10.36373 
1 1 1   13    1   12 o  207.039   6.0612   3.4540   0.2017   3.3614   0.2857   3.5459   0.2847  203.935   8.7186  209.494   8.4556 -5.558960 12.14544 
1 1 1   13    1   13 o   69.085   12.697   0.4039   0.1358   0.4921   0.1872   0.3059   0.1972   75.588   15.911   60.075   18.559 15.51371 24.44618 
1 1 1   13    1   14 o   69.302   13.799   0.4181   0.1483   0.1491   0.2007   0.7412   0.2200   47.683   18.434   92.133   15.402 -44.44989 24.02173 
1 1 1   13    1   15 o   87.684   11.387   0.6680   0.1567   0.4711   0.2253   0.8523   0.2180   68.711   19.500   97.171   14.396 -28.45963 24.23827 
1 1 1   13    1   16 o   98.870   9.7721   0.8730   0.1532   0.8925   0.2220   0.8553   0.2118   93.770   15.254   92.364   14.767 1.405609 21.23092 
1 1 1   13    1   17 o   43.427   16.778   0.2790   0.1662   0.3064   0.2389   0.2533   0.2313   41.695   18.361   39.749   17.752 1.946075 25.53912 
1 1 1   13    1   18 o   32.771   14.220   0.1806   0.1388   0.3236   0.1998   0.0473   0.1930   36.410   16.362   27.763   13.513 8.646854 21.22034 
1 1 1   13    1   19 o   26.679   12.736   0.2101   0.1526   0.1136   0.2151   0.3080   0.2166   23.610   11.920   26.545   13.183 -2.934389 17.77288 
1 1 1   13    2    0 o   63.562   9.1773   0.3445   0.0881   0.3445   0.0881   0.3445   0.0881   63.562   9.1773   63.562   9.1773 0.000000 0.000000 
1 1 1   13    2    1 o  471.282   3.9044   17.850   0.2957   17.997   0.4077   17.686   0.4296  473.181   5.3611  469.057   5.6989 4.123444 7.824209 
1 1 1   13    2    2 o  326.403   4.1589   8.5628   0.2181   8.5773   0.3093   8.5484   0.3077  326.633   5.8927  326.083   5.8723 0.5498047 8.319090 
1 1 1   13    2    3 o  336.137   3.7911   9.0811   0.2048   9.1246   0.2893   9.0374   0.2900  336.894   5.3429  335.278   5.3817 1.616302 7.583473 
1 1 1   13    2    4 o  324.231   3.6638   8.4493   0.1909   8.4107   0.2690   8.4885   0.2710  323.440   5.1748  324.933   5.1896 -1.492767 7.328732 
1 1 1   13    2    5 o  318.227   3.8145   8.1394   0.1951   8.1215   0.2792   8.1566   0.2726  317.822   5.4668  318.514   5.3268 -0.6914063 7.632840 
1 1 1   13    2    6 o  131.507   4.5182   1.3902   0.0955   1.4265   0.1367   1.3556   0.1334  133.186   6.3881  129.832   6.3940 3.353912 9.038325 
1 1 1   13    2    7 o  313.388   4.2138   7.8942   0.2122   7.9149   0.2853   7.8686   0.3175  313.752   5.6583  312.808   6.3164 0.9438477 8.480214 
1 1 1   13    2    8 o  628.397   4.4884   31.743   0.4532   31.390   0.6377   32.103   0.6443  624.758   6.3518  631.809   6.3461 -7.051086 8.978758 
1 1 1   13    2    9 o  786.065   5.0604   49.681   0.6392   49.324   0.9367   49.993   0.8745  782.924   7.4448  788.296   6.9037 -5.372131 10.15310 
1 1 1   13    2   10 o  247.990   4.8246   4.9454   0.1923   5.1405   0.2747   4.7581   0.2692  252.736   6.7643  243.147   6.8889 9.588577 9.654668 
1 1 1   13    2   11 o  467.067   5.1762   17.552   0.3885   16.799   0.5781   18.172   0.5246  456.525   7.8805  475.005   6.8730 -18.47943 10.45656 
1 1 1   13    2   12 o   97.647   9.2120   0.7782   0.1428   1.0070   0.2005   0.5423   0.2036  110.787   11.426   79.885   16.406 30.90248 19.99293 
1 1 1   13    2   13 o   75.094   11.629   0.4725   0.1358   0.6016   0.1900   0.3378   0.1942   84.081   14.591   62.543   18.212 21.53708 23.33614 
1 1 1   13    2   14 o  181.578   7.5625   2.6923   0.2207   2.6433   0.2899   2.7598   0.3403  178.516   10.147  181.478   11.731 -2.961884 15.51048 
1 1 1   13    2   15 o   39.906   15.402   0.1154   0.1399  -0.0092   0.2004   0.2341   0.1955   37.380   16.619   50.830   18.490 -13.45034 24.86090 
1 1 1   13    2   16 o   74.041   13.191   0.5359   0.1512   0.5847   0.2100   0.4833   0.2178   71.478   18.229   62.697   19.524 8.780762 26.71143 
1 1 1   13    2   17 f   34.475   15.177   0.1334   0.1631   0.1853   0.2511   0.0955   0.2145   36.860   17.205   33.776   15.810 3.083595 23.36612 
1 1 1   13    2   18 o   29.544   13.488   0.1195   0.1424   0.1845   0.2086   0.0627   0.1950   31.310   14.931   28.112   13.660 3.198080 20.23633 
1 1 1   13    2   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    0 o  910.911   5.3688   66.696   0.7858   66.696   0.7858   66.696   0.7858  910.911   5.3688  910.911   5.3688 0.000000 0.000000 
1 1 1   13    3    1 o  655.043   3.8001   34.485   0.4000   34.196   0.5635   34.778   0.5679  652.217   5.3767  657.741   5.3729 -5.523804 7.601119 
1 1 1   13    3    2 o  154.616   4.2675   1.9215   0.1060   1.8741   0.1488   1.9703   0.1511  152.671   6.0667  156.541   6.0062 -3.869812 8.536965 
1 1 1   13    3    3 o  866.957   4.1419   60.414   0.5770   59.841   0.8098   61.004   0.8224  862.681   5.8417  871.026   5.8756 -8.345703 8.285364 
1 1 1   13    3    4 o  752.593   3.8016   45.524   0.4598   45.437   0.6472   45.612   0.6533  751.764   5.3574  753.201   5.3972 -1.437378 7.604673 
1 1 1   13    3    5 o  323.926   3.7756   8.4334   0.1965   8.2659   0.2754   8.6070   0.2805  320.647   5.3455  327.196   5.3350 -6.549072 7.552278 
1 1 1   13    3    6 o  204.131   4.3235   3.3494   0.1418   3.2364   0.1971   3.4707   0.2043  200.622   6.1124  207.756   6.1186 -7.133545 8.648620 
1 1 1   13    3    7 o   70.334   6.8338   0.4016   0.0763   0.4594   0.1104   0.3488   0.1055   74.970   9.3670   65.003   10.453 9.967789 14.03586 
1 1 1   13    3    8 o  653.184   4.3529   34.295   0.4569   34.055   0.6773   34.496   0.6190  650.728   6.4768  654.976   5.8807 -4.247925 8.748209 
1 1 1   13    3    9 o  180.994   5.6380   2.6344   0.1640   2.7998   0.2392   2.4877   0.2252  186.509   7.9809  175.808   7.9728 10.70111 11.28094 
1 1 1   13    3   10 o  368.882   4.6770   10.942   0.2772   10.809   0.3983   11.067   0.3861  366.476   6.7637  370.849   6.4794 -4.373138 9.366406 
1 1 1   13    3   11 o  197.797   5.9037   3.1494   0.1877   2.8217   0.2693   3.4584   0.2616  187.001   8.9631  207.126   7.8591 -20.12523 11.92067 
1 1 1   13    3   12 o  189.179   6.8477   2.8875   0.2082   2.7587   0.2845   3.0358   0.3054  184.296   9.6411  193.306   9.8634 -9.009979 13.79262 
1 1 1   13    3   13 o  159.223   7.5806   2.0561   0.1940   2.3140   0.2859   1.8361   0.2640  167.839   10.656  149.295   11.083 18.54436 15.37483 
1 1 1   13    3   14 o  108.840   10.483   0.9915   0.1811   0.6212   0.2326   1.5608   0.2885   82.648   18.023  135.167   13.459 -52.51907 22.49390 
1 1 1   13    3   15 o   28.229   12.926  -0.0626   0.1321   0.0437   0.1874  -0.1676   0.1862   38.620   16.640   30.135   14.295 8.484852 21.93745 
1 1 1   13    3   16 o   47.657   16.092   0.2507   0.1463   0.4139   0.2092   0.0944   0.2047   57.384   19.243   38.430   16.954 18.95364 25.64696 
1 1 1   13    3   17 o   50.022   16.582   0.3605   0.1554   0.4056   0.2248   0.3192   0.2151   45.961   18.909   42.199   17.996 3.761765 26.10353 
1 1 1   13    3   18 o   38.110   15.489   0.2840   0.1485   0.2450   0.2064   0.3259   0.2140   32.887   15.430   35.267   16.260 -2.380390 22.41541 
1 1 1   13    3   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    0 o  179.112   5.9530   2.5872   0.1709   2.5872   0.1709   2.5872   0.1709  179.112   5.9530  179.112   5.9530 0.000000 0.000000 
1 1 1   13    4    1 o  194.075   4.3637   3.0275   0.1361   3.1143   0.1871   2.9299   0.1983  196.808   5.9161  190.882   6.4649 5.925964 8.763317 
1 1 1   13    4    2 o  691.107   4.1170   38.390   0.4572   37.629   0.6579   39.102   0.6359  684.088   5.9844  697.374   5.6747 -13.28564 8.247115 
1 1 1   13    4    3 o   68.159   5.7298   0.3762   0.0622   0.3371   0.0863   0.4185   0.0897   64.154   8.5818   71.685   7.9197 -7.531242 11.67772 
1 1 1   13    4    4 o  192.468   3.9280   2.9774   0.1215   3.0527   0.1720   2.9023   0.1717  194.859   5.4914  189.995   5.6226 4.864868 7.859335 
1 1 1   13    4    5 o  456.612   4.0670   16.758   0.2984   16.815   0.4093   16.693   0.4361  457.320   5.5692  455.648   5.9554 1.672424 8.153654 
1 1 1   13    4    6 o  879.083   4.2610   62.114   0.6019   61.787   0.8441   62.454   0.8586  876.612   5.9920  881.322   6.0625 -4.709900 8.523985 
1 1 1   13    4    7 o  489.198   4.4128   19.236   0.3469   18.925   0.4878   19.554   0.4935  485.137   6.2565  493.132   6.2273 -7.994080 8.827368 
1 1 1   13    4    8 o  346.468   4.2504   9.6490   0.2367   9.7567   0.3361   9.5432   0.3332  348.325   6.0048  344.493   6.0196 3.831390 8.502600 
1 1 1   13    4    9 o  463.070   4.3746   17.239   0.3255   17.144   0.4606   17.333   0.4602  461.676   6.2082  464.212   6.1686 -2.536041 8.751792 
1 1 1   13    4   10 o   59.955   11.068   0.2993   0.1027   0.2662   0.1412   0.3365   0.1497   56.373   15.227   63.197   14.969 -6.823811 21.35220 
1 1 1   13    4   11 o  390.641   5.1988   12.280   0.3264   12.247   0.4792   12.309   0.4457  389.763   7.6501  390.845   7.0967 -1.081970 10.43493 
1 1 1   13    4   12 o  149.410   7.5275   1.8078   0.1802   1.6812   0.2457   1.9552   0.2650  143.475   10.733  154.791   10.719 -11.31561 15.16864 
1 1 1   13    4   13 o   97.434   10.286   0.7851   0.1586   0.6087   0.2240   0.9625   0.2246   83.512   17.261  107.035   13.350 -23.52311 21.82122 
1 1 1   13    4   14 o   43.357   15.597   0.1452   0.1386   0.0667   0.1828   0.2512   0.2126   41.049   16.987   54.575   19.348 -13.52532 25.74657 
1 1 1   13    4   15 o   63.814   13.794   0.3777   0.1373   0.5637   0.1988   0.2078   0.1900   76.170   16.698   48.152   18.096 28.01788 24.62295 
1 1 1   13    4   16 o   32.067   13.977   0.0459   0.1353   0.3181   0.1951  -0.2066   0.1879   50.504   18.455   27.134   13.235 23.36986 22.70962 
1 1 1   13    4   17 o   30.802   13.877   0.0759   0.1448   0.0312   0.2018   0.1234   0.2078   30.954   14.740   33.945   15.780 -2.990887 21.59372 
1 1 1   13    4   18 o   58.150   16.778   0.5819   0.1655   0.6165   0.2438   0.5524   0.2253   43.304   18.818   42.956   18.371 0.3473511 26.29862 
1 1 1   13    5    0 o  203.093   6.0535   3.3244   0.1972   3.3244   0.1972   3.3244   0.1972  203.093   6.0535  203.093   6.0535 0.000000 0.000000 
1 1 1   13    5    1 o  594.087   4.1845   28.368   0.3995   28.365   0.5751   28.371   0.5554  593.946   6.0254  594.020   5.8178 -0.7458496E-01 8.375689 
1 1 1   13    5    2 o   83.550   4.9734   0.5632   0.0665   0.5161   0.0928   0.6127   0.0953   79.766   7.3219   87.016   6.8679 -7.249352 10.03880 
1 1 1   13    5    3 o  267.064   3.9482   5.7325   0.1694   5.8404   0.2405   5.6261   0.2388  269.527   5.5516  264.533   5.6177 4.993286 7.898049 
1 1 1   13    5    4 o  226.276   3.9884   4.1152   0.1450   3.9926   0.2088   4.2295   0.2016  222.842   5.8307  229.367   5.4693 -6.524979 7.994426 
1 1 1   13    5    5 o  784.120   3.9479   49.416   0.4975   48.704   0.6966   50.157   0.7107  778.340   5.5692  789.863   5.5990 -11.52271 7.897124 
1 1 1   13    5    6 o  599.564   4.3502   28.894   0.4191   28.694   0.5895   29.098   0.5960  597.380   6.1408  601.579   6.1656 -4.198792 8.701959 
1 1 1   13    5    7 o  267.580   4.8504   5.7556   0.2086   5.5369   0.2974   5.9673   0.2926  262.381   7.0528  272.401   6.6842 -10.01935 9.717022 
1 1 1   13    5    8 o  641.045   4.2326   33.032   0.4360   33.251   0.6171   32.813   0.6161  643.042   5.9722  638.789   6.0019 4.252136 8.466963 
1 1 1   13    5    9 o  250.540   4.9046   5.0471   0.1975   4.9534   0.2743   5.1479   0.2845  248.121   6.8784  252.941   7.0002 -4.819885 9.814040 
1 1 1   13    5   10 o  456.239   4.7965   16.740   0.3517   16.270   0.4954   17.218   0.4993  449.573   6.8565  462.500   6.7182 -12.92737 9.599284 
1 1 1   13    5   11 o  378.083   5.3552   11.506   0.3254   11.580   0.4783   11.441   0.4439  378.932   7.8548  376.739   7.3321 2.193054 10.74509 
1 1 1   13    5   12 f  304.393   5.4642   7.4681   0.2673   7.5602   0.3772   7.3751   0.3788  305.802   7.6752  302.004   7.8058 3.798401 10.94706 
1 1 1   13    5   13 o  103.991   9.0546   0.8888   0.1498   0.7677   0.2007   1.0412   0.2251   95.269   13.485  111.447   12.802 -16.17786 18.59440 
1 1 1   13    5   14 f   44.181   14.953   0.1624   0.1263   0.2612   0.1795   0.0654   0.1778   54.279   17.812   40.410   16.739 13.86951 24.44297 
1 1 1   13    5   15 o   94.549   10.608   0.7820   0.1584   0.6279   0.2247   0.9341   0.2233   78.710   18.140  100.356   14.244 -21.64602 23.06414 
1 1 1   13    5   16 o   34.945   14.357   0.1018   0.1294  -0.0022   0.1787   0.2162   0.1875   32.367   14.899   43.346   17.478 -10.97925 22.96677 
1 1 1   13    5   17 o   38.770   15.695   0.2205   0.1518   0.4538   0.2155  -0.0094   0.2140   48.401   18.991   30.054   14.533 18.34723 23.91378 
1 1 1   13    5   18 o   33.659   14.758   0.2271   0.1529   0.2989   0.2262   0.1667   0.2074   33.082   15.711   29.972   14.448 3.110073 21.34423 
1 1 1   13    6    0 f  249.422   5.2632   5.0069   0.2107   5.0069   0.2107   5.0069   0.2107  249.422   5.2632  249.422   5.2632 0.000000 0.000000 
1 1 1   13    6    1 o  308.601   3.8715   7.6541   0.1920   7.7989   0.2725   7.5114   0.2706  311.463   5.4436  305.666   5.5087 5.797272 7.744595 
1 1 1   13    6    2 o  549.314   3.9009   24.252   0.3443   24.048   0.4827   24.463   0.4914  546.927   5.4916  551.623   5.5436 -4.696655 7.803167 
1 1 1   13    6    3 o   46.760   7.6049   0.1804   0.0552   0.2107   0.0773   0.1489   0.0788   50.294   9.9141   42.280   11.359 8.014202 15.07666 
1 1 1   13    6    4 o  843.888   4.1249   57.238   0.5594   56.595   0.7821   57.910   0.8004  839.018   5.8009  848.703   5.8684 -9.684998 8.251598 
1 1 1   13    6    5 o  379.893   4.0400   11.599   0.2466   11.263   0.3445   11.952   0.3533  374.297   5.7274  385.580   5.7011 -11.28317 8.081185 
1 1 1   13    6    6 o  200.639   4.8568   3.2359   0.1566   3.3271   0.2268   3.1528   0.2165  203.403   6.9383  198.007   6.8037 5.395935 9.717535 
1 1 1   13    6    7 o  431.309   4.3321   14.953   0.3003   14.746   0.4256   15.157   0.4237  428.241   6.1848  434.172   6.0721 -5.931366 8.667322 
1 1 1   13    6    8 o  397.092   4.9184   12.677   0.3139   12.808   0.4239   12.517   0.4669  399.054   6.6107  394.451   7.3657 4.603638 9.897177 
1 1 1   13    6    9 o  377.547   4.7910   11.461   0.2907   11.641   0.4219   11.298   0.4011  380.366   6.9023  374.733   6.6599 5.633270 9.591435 
1 1 1   13    6   10 o  422.903   4.7344   14.384   0.3217   14.772   0.4601   14.012   0.4501  428.373   6.6837  417.205   6.7135 11.16849 9.473289 
1 1 1   13    6   11 o  318.727   5.2203   8.1770   0.2674   8.2750   0.3786   8.0795   0.3777  320.350   7.3541  316.534   7.4250 3.816132 10.45049 
1 1 1   13    6   12 o  263.120   5.6501   5.5832   0.2389   5.4498   0.3352   5.7208   0.3406  259.471   8.0395  265.862   7.9713 -6.390839 11.32146 
1 1 1   13    6   13 o   88.949   10.305   0.6578   0.1446   0.5043   0.2043   0.8117   0.2046   75.576   17.208   97.914   13.352 -22.33838 21.78039 
1 1 1   13    6   14 o   39.736   14.676   0.1165   0.1239   0.0028   0.1719   0.2393   0.1786   36.326   15.794   52.252   17.782 -15.92607 23.78349 
1 1 1   13    6   15 o   85.682   11.525   0.6576   0.1547   0.6392   0.2212   0.6752   0.2163   79.071   17.834   82.236   16.934 -3.165359 24.59322 
1 1 1   13    6   16 o   50.624   15.860   0.2984   0.1435   0.3644   0.2026   0.2321   0.2032   51.791   18.825   43.532   17.952 8.258522 26.01235 
1 1 1   13    6   17 o   39.217   15.838   0.2333   0.1542   0.1101   0.2158   0.3621   0.2205   33.089   15.603   42.603   18.196 -9.514442 23.96996 
1 1 1   13    6   18 o   21.977   10.835  -0.0773   0.1369  -0.2191   0.1948   0.0609   0.1923   22.186   11.218   26.974   13.206 -4.788420 17.32747 
1 1 1   13    7    0 o  427.845   5.1749   14.719   0.3557   14.719   0.3557   14.719   0.3557  427.845   5.1749  427.845   5.1749 0.000000 0.000000 
1 1 1   13    7    1 o  425.954   3.6707   14.582   0.2513   14.720   0.3557   14.444   0.3550  427.922   5.1725  423.887   5.2114 4.035004 7.342516 
1 1 1   13    7    2 o  757.413   3.9266   46.106   0.4779   46.313   0.6942   45.920   0.6589  759.001   5.6920  755.792   5.4252 3.208313 7.863264 
1 1 1   13    7    3 o  681.033   3.9127   37.276   0.4282   37.391   0.5901   37.148   0.6224  682.006   5.3840  679.766   5.6976 2.239441 7.838978 
1 1 1   13    7    4 o  400.029   4.6302   12.862   0.2976   13.185   0.4366   12.582   0.4069  404.933   6.7089  395.586   6.4005 9.346954 9.272296 
1 1 1   13    7    5 o  545.927   4.0847   23.954   0.3583   24.473   0.5104   23.449   0.5032  551.741   5.7567  540.066   5.7982 11.67560 8.170637 
1 1 1   13    7    6 o  704.393   4.4544   39.881   0.5042   39.858   0.7089   39.904   0.7173  704.074   6.2654  704.474   6.3364 -0.3995972 8.910954 
1 1 1   13    7    7 o   83.318   7.5526   0.5630   0.1000   0.4379   0.1413   0.6885   0.1416   72.682   12.555   91.969   9.7263 -19.28633 15.88200 
1 1 1   13    7    8 o  223.899   4.8141   4.0302   0.1732   3.9700   0.2383   4.0976   0.2522  222.164   6.6748  225.695   6.9538 -3.530960 9.638901 
1 1 1   13    7    9 o  390.024   4.6157   12.231   0.2893   12.388   0.4179   12.086   0.4009  392.385   6.6270  387.585   6.4366 4.800293 9.238357 
1 1 1   13    7   10 o  482.297   4.8731   18.710   0.3777   18.756   0.5377   18.666   0.5306  482.622   6.9336  481.469   6.8578 1.152832 9.752131 
1 1 1   13    7   11 o  170.599   6.4734   2.3455   0.1775   2.5313   0.2563   2.1746   0.2459  176.743   9.0560  163.728   9.3863 13.01486 13.04273 
1 1 1   13    7   12 o  150.198   7.0422   1.8241   0.1700   1.7538   0.2396   1.8953   0.2411  146.418   10.249  152.326   9.9047 -5.907944 14.25300 
1 1 1   13    7   13 o  201.604   6.4670   3.2967   0.2095   3.7498   0.3091   2.9118   0.2849  214.080   8.9861  188.484   9.4070 25.59592 13.00928 
1 1 1   13    7   14 o   50.675   15.587   0.2313   0.1393   0.2688   0.2070   0.2003   0.1883   54.728   19.120   49.293   18.112 5.434765 26.33664 
1 1 1   13    7   15 o   92.836   10.776   0.7670   0.1578   0.3528   0.2258   1.1620   0.2205   56.309   19.944  112.803   12.368 -56.49397 23.46799 
1 1 1   13    7   16 o   45.396   15.759   0.2447   0.1405   0.3379   0.2000   0.1539   0.1975   49.320   18.560   38.905   16.922 10.41474 25.11597 
1 1 1   13    7   17 o   23.568   11.544  -0.1233   0.1475  -0.0521   0.2086  -0.1946   0.2086   28.540   13.925   25.723   12.802 2.817411 18.91549 
1 1 1   13    7   18 o   26.872   12.643   0.0903   0.1402  -0.0504   0.1982   0.2314   0.1985   24.497   12.237   30.746   14.634 -6.249121 19.07635 
1 1 1   13    8    0 o  1195.80   5.8811  114.944   1.1301  114.944   1.1301  114.944   1.1301  1195.80   5.8811  1195.80   5.8811 0.000000 0.000000 
1 1 1   13    8    1 o  403.990   3.6981   13.116   0.2401   13.013   0.3384   13.221   0.3407  402.355   5.2340  405.553   5.2271 -3.197693 7.397075 
1 1 1   13    8    2 o   95.130   4.9010   0.7293   0.0747   0.7413   0.1055   0.7174   0.1057   95.767   6.9030   94.191   7.0319 1.576553 9.853892 
1 1 1   13    8    3 o  386.500   4.1865   12.006   0.2600   11.902   0.3672   12.110   0.3683  384.777   5.9387  388.121   5.9043 -3.344360 8.374291 
1 1 1   13    8    4 o  354.282   4.0109   10.088   0.2284   10.232   0.3316   9.9572   0.3149  356.765   5.7844  351.943   5.5677 4.822083 8.028637 
1 1 1   13    8    5 o  564.848   4.1434   25.643   0.3761   24.996   0.5266   26.316   0.5373  557.598   5.8774  572.140   5.8437 -14.54181 8.288121 
1 1 1   13    8    6 o  546.134   4.7125   23.974   0.4136   24.112   0.5814   23.834   0.5884  547.596   6.6073  544.418   6.7259 3.177917 9.428397 
1 1 1   13    8    7 o  552.281   5.0511   24.520   0.4483   25.138   0.6204   23.846   0.6485  559.068   6.9059  544.467   7.4113 14.60132 10.13011 
1 1 1   13    8    8 o  439.143   4.7863   15.504   0.3378   15.499   0.4777   15.509   0.4776  438.944   6.7725  439.087   6.7691 -0.1425781 9.575377 
1 1 1   13    8    9 o  422.494   4.6844   14.353   0.3180   14.552   0.4405   14.137   0.4597  425.267   6.4454  419.123   6.8253 6.144623 9.387697 
1 1 1   13    8   10 o  234.344   5.8732   4.4201   0.2212   4.7824   0.3263   4.1121   0.3008  243.551   8.3377  225.844   8.2885 17.70712 11.75659 
1 1 1   13    8   11 o  244.047   6.0312   4.7995   0.2365   4.4691   0.3250   5.1718   0.3449  235.142   8.6002  252.972   8.4847 -17.83032 12.08115 
1 1 1   13    8   12 o   85.875   11.394   0.6133   0.1534   0.4455   0.2199   0.7723   0.2140   71.395   18.877   95.690   14.360 -24.29499 23.71783 
1 1 1   13    8   13 o  137.757   8.0273   1.5543   0.1769   1.7582   0.2532   1.3599   0.2473  145.405   10.918  127.214   12.248 18.19145 16.40801 
1 1 1   13    8   14 o   44.302   15.380   0.1668   0.1338   0.0750   0.1947   0.2491   0.1843   41.508   17.382   52.427   18.055 -10.91922 25.06242 
1 1 1   13    8   15 o   44.153   16.046   0.1895   0.1472   0.4483   0.2116  -0.0534   0.2049   62.995   19.181   34.194   15.817 28.80127 24.86089 
1 1 1   13    8   16 o   29.210   13.467  -0.0062   0.1468   0.1647   0.2119  -0.1638   0.2034   39.063   17.242   28.233   13.771 10.83011 22.06599 
1 1 1   13    8   17 o   48.197   16.335   0.3513   0.1508   0.2624   0.2195   0.4307   0.2074   37.884   17.075   46.799   18.545 -8.914974 25.20832 
1 1 1   13    8   18 o   22.309   11.138  -0.0886   0.1632   0.0767   0.2197  -0.2919   0.2438   26.417   13.146   22.355   11.420 4.062286 17.41378 
1 1 1   13    9    0 o  172.331   6.3555   2.3968   0.1755   2.3968   0.1755   2.3968   0.1755  172.331   6.3555  172.331   6.3555 0.000000 0.000000 
1 1 1   13    9    1 f  1383.59   4.7683  153.864   1.0602  153.632   1.4945  154.100   1.5042  1382.31   6.7278  1384.42   6.7614 -2.102783 9.538344 
1 1 1   13    9    2 o  689.402   4.2214   38.198   0.4677   38.107   0.6579   38.290   0.6650  688.498   5.9460  690.144   5.9959 -1.646057 8.444272 
1 1 1   13    9    3 o   72.620   7.2435   0.4283   0.0834   0.3800   0.1185   0.4756   0.1174   67.810   11.273   76.257   9.8055 -8.446999 14.94113 
1 1 1   13    9    4 o  715.971   4.3924   41.200   0.5054   41.326   0.7132   41.073   0.7162  716.964   6.1905  714.762   6.2351 2.202454 8.786329 
1 1 1   13    9    5 o  382.802   4.1684   11.777   0.2564   11.499   0.3603   12.064   0.3650  378.194   5.9279  387.372   5.8642 -9.178528 8.338408 
1 1 1   13    9    6 o  449.014   4.3572   16.205   0.3144   16.111   0.4411   16.303   0.4482  447.630   6.1320  450.286   6.1945 -2.656372 8.716305 
1 1 1   13    9    7 o  100.943   7.4497   0.8241   0.1200   0.7243   0.1678   0.9286   0.1716   94.145   11.318  106.914   10.110 -12.76852 15.17648 
1 1 1   13    9    8 o   88.224   7.5590   0.6309   0.1061   0.6824   0.1553   0.5859   0.1454   91.385   10.784   84.556   10.956 6.828514 15.37266 
1 1 1   13    9    9 o  236.517   5.3141   4.4994   0.2020   4.5441   0.2870   4.4555   0.2843  237.567   7.5175  235.240   7.5207 2.327148 10.63362 
1 1 1   13    9   10 o  283.911   5.5501   6.4875   0.2532   6.6955   0.3556   6.2734   0.3607  288.205   7.6771  278.930   8.0472 9.275665 11.12183 
1 1 1   13    9   11 o  305.459   5.5570   7.5182   0.2728   7.1043   0.3782   7.9667   0.3938  296.499   7.9383  314.010   7.8034 -17.51123 11.13144 
1 1 1   13    9   12 o  119.638   8.4943   1.1688   0.1622   1.1760   0.2293   1.1616   0.2296  119.021   12.159  118.252   12.261 0.7690582 17.26771 
1 1 1   13    9   13 o  172.155   7.0805   2.4144   0.1959   2.4517   0.2815   2.3795   0.2727  171.921   10.236  169.452   10.061 2.468170 14.35254 
1 1 1   13    9   14 o  101.190   8.9033   0.8628   0.1433   0.9107   0.2063   0.8181   0.1992  101.476   12.948   95.896   13.282 5.580490 18.54873 
1 1 1   13    9   15 f   90.831   11.456   0.7578   0.1635   0.8704   0.2297   0.6423   0.2327   92.252   16.082   75.163   19.198 17.08875 25.04423 
1 1 1   13    9   16 o   35.748   14.814   0.1297   0.1393   0.2399   0.2033   0.0320   0.1913   42.111   17.704   32.862   15.229 9.248882 23.35274 
1 1 1   13    9   17 o   25.008   12.066  -0.0594   0.1455  -0.2586   0.2098   0.1250   0.2019   24.506   12.292   32.788   15.344 -8.282280 19.66070 
1 1 1   13   10    0 o  285.362   5.3756   6.5516   0.2463   6.5516   0.2463   6.5516   0.2463  285.362   5.3756  285.362   5.3756 0.000000 0.000000 
1 1 1   13   10    1 o   91.800   4.9693   0.6793   0.0730   0.7271   0.1033   0.6316   0.1033   94.851   6.8239   88.326   7.3411 6.524582 10.02287 
1 1 1   13   10    2 o  662.413   4.1542   35.265   0.4422   34.592   0.6299   35.919   0.6210  655.983   5.9750  668.452   5.7809 -12.46881 8.313827 
1 1 1   13   10    3 o  580.390   4.4699   27.073   0.4169   26.361   0.6005   27.736   0.5792  572.617   6.5262  587.374   6.1364 -14.75659 8.958052 
1 1 1   13   10    4 o  733.052   4.2451   43.188   0.5001   43.285   0.7076   43.092   0.7068  733.777   6.0007  732.134   6.0078 1.643494 8.491258 
1 1 1   13   10    5 o  386.438   4.2242   12.002   0.2623   11.786   0.3686   12.224   0.3734  382.881   5.9908  389.943   5.9588 -7.061157 8.449705 
1 1 1   13   10    6 o  283.104   4.8839   6.4426   0.2222   6.2663   0.2891   6.6971   0.3473  279.157   6.4447  288.555   7.4889 -9.398071 9.880196 
1 1 1   13   10    7 o  508.899   4.8632   20.820   0.3977   20.715   0.5478   20.936   0.5783  507.500   6.7174  510.170   7.0537 -2.670227 9.740491 
1 1 1   13   10    8 o  154.465   6.1256   1.9192   0.1521   1.6724   0.2117   2.1823   0.2186  143.804   9.2073  164.432   8.2988 -20.62827 12.39537 
1 1 1   13   10    9 o  140.239   6.7732   1.5831   0.1526   1.6501   0.2181   1.5189   0.2137  142.726   9.5644  136.882   9.7797 5.843857 13.67920 
1 1 1   13   10   10 o  131.433   7.3921   1.3970   0.1555   1.2326   0.2117   1.5897   0.2291  122.948   10.826  139.835   10.268 -16.88715 14.92114 
1 1 1   13   10   11 o  106.645   8.5967   0.9266   0.1461   1.0413   0.1959   0.7830   0.2192  112.632   10.963   96.658   14.565 15.97421 18.22976 
1 1 1   13   10   12 o  258.043   5.8651   5.3826   0.2432   5.3263   0.3392   5.4422   0.3489  255.938   8.2470  258.652   8.3946 -2.714127 11.76782 
1 1 1   13   10   13 o   38.944   14.512   0.1059   0.1217   0.0886   0.1725   0.1229   0.1716   41.618   16.772   43.801   17.013 -2.182762 23.89006 
1 1 1   13   10   14 o   83.866   10.774   0.6118   0.1418   0.4671   0.2005   0.7568   0.2007   68.650   17.965   91.056   14.179 -22.40630 22.88633 
1 1 1   13   10   15 o   36.489   14.733   0.1061   0.1334   0.1864   0.1906   0.0289   0.1869   43.441   17.583   35.297   15.846 8.143700 23.67010 
1 1 1   13   10   16 o   35.044   14.467   0.1248   0.1322   0.1100   0.1955   0.1372   0.1793   35.687   16.097   36.574   16.011 -0.8869400 22.70377 
1 1 1   13   10   17 o   42.531   16.793   0.3209   0.1695   0.6613   0.2625   0.0774   0.2220   50.760   20.605   31.239   15.030 19.52069 25.50424 
1 1 1   13   11    0 o  686.520   5.8088   37.889   0.6407   37.889   0.6407   37.889   0.6407  686.520   5.8088  686.520   5.8088 0.000000 0.000000 
1 1 1   13   11    1 o  400.787   4.0418   12.909   0.2603   12.788   0.3657   13.034   0.3707  398.852   5.7049  402.681   5.7285 -3.829010 8.084612 
1 1 1   13   11    2 o  1007.15   4.3792   81.523   0.7088   80.759   0.9628   82.427   1.0472  1002.31   5.9775  1012.57   6.4356 -10.26147 8.783394 
1 1 1   13   11    3 o  895.708   4.0660   64.478   0.5853   63.833   0.8206   65.146   0.8349  891.115   5.7307  900.230   5.7713 -9.115234 8.133214 
1 1 1   13   11    4 o  531.873   4.2976   22.736   0.3673   22.297   0.5151   23.190   0.5240  526.643   6.0864  537.085   6.0708 -10.44196 8.596442 
1 1 1   13   11    5 o  295.924   4.3783   7.0385   0.2082   6.7618   0.2846   7.3571   0.3054  290.006   6.1067  302.497   6.2827 -12.49033 8.761504 
1 1 1   13   11    6 f  199.620   5.0644   3.2033   0.1625   3.2445   0.2310   3.1631   0.2285  200.848   7.1584  198.312   7.1694 2.536072 10.13128 
1 1 1   13   11    7 o  116.303   6.8270   1.0918   0.1270   0.9309   0.1853   1.2346   0.1745  106.933   10.934  123.526   8.8513 -16.59311 14.06786 
1 1 1   13   11    8 o  170.772   5.9449   2.3458   0.1631   2.2774   0.2330   2.4117   0.2285  167.935   8.6636  173.065   8.2163 -5.130234 11.94003 
1 1 1   13   11    9 o  223.416   5.6474   4.0163   0.2028   3.9877   0.2865   4.0451   0.2870  222.458   8.0142  224.055   7.9705 -1.597519 11.30299 
1 1 1   13   11   10 o  242.168   6.3804   4.7257   0.2483   4.6266   0.3563   4.8193   0.3462  239.234   9.2674  244.235   8.8217 -5.000931 12.79484 
1 1 1   13   11   11 o   43.413   15.415   0.1364   0.1350  -0.0093   0.1835   0.3082   0.1992   38.171   16.456   60.548   18.644 -22.37719 24.86765 
1 1 1   13   11   12 o   80.234   11.248   0.5396   0.1410   0.3299   0.1988   0.7522   0.2001   61.492   18.562   94.183   13.619 -32.69109 23.02227 
1 1 1   13   11   13 o   89.507   10.024   0.6740   0.1417   0.5975   0.2037   0.7457   0.1973   81.434   16.133   92.522   13.683 -11.08814 21.15394 
1 1 1   13   11   14 o   68.691   12.122   0.4252   0.1289   0.3558   0.1855   0.4900   0.1793   59.290   17.940   71.129   16.064 -11.83864 24.08096 
1 1 1   13   11   15 o   46.912   15.260   0.2355   0.1318   0.2932   0.1949   0.1867   0.1790   49.563   18.388   42.666   17.122 6.896736 25.12524 
1 1 1   13   11   16 o   30.203   13.481   0.0459   0.1332   0.0611   0.1892   0.0310   0.1876   33.339   15.341   32.187   14.972 1.152409 21.43604 
1 1 1   13   11   17 o   27.878   13.142   0.0351   0.1528   0.1857   0.2321  -0.0802   0.2031   33.464   15.899   26.699   13.169 6.764492 20.64472 
1 1 1   13   12    0 o   50.673   11.152   0.2341   0.0795   0.2341   0.0795   0.2341   0.0795   50.673   11.152   50.673   11.152 0.000000 0.000000 
1 1 1   13   12    1 o   82.428   5.1945   0.5483   0.0685   0.6082   0.0964   0.4873   0.0973   86.694   6.9757   77.437   7.9282 9.256348 10.56012 
1 1 1   13   12    2 o  442.821   4.0321   15.759   0.2869   15.565   0.4235   15.924   0.3901  440.023   5.9891  445.095   5.4542 -5.072021 8.100476 
1 1 1   13   12    3 o  640.726   4.3410   32.994   0.4470   32.305   0.6377   33.660   0.6267  633.911   6.2599  647.076   6.0266 -13.16510 8.689424 
1 1 1   13   12    4 o  366.407   4.2313   10.790   0.2491   10.764   0.3656   10.813   0.3404  365.898   6.2184  366.754   5.7757 -0.8560791 8.486923 
1 1 1   13   12    5 o  319.993   4.5189   8.2303   0.2324   8.2512   0.3358   8.2111   0.3219  320.337   6.5231  319.567   6.2682 0.7703857 9.046574 
1 1 1   13   12    6 o  409.736   4.4903   13.495   0.2957   13.554   0.4190   13.437   0.4172  410.543   6.3513  408.763   6.3517 1.779907 8.982381 
1 1 1   13   12    7 o  438.324   4.7781   15.446   0.3366   15.832   0.4949   15.115   0.4590  443.617   6.9427  433.476   6.5896 10.14066 9.572024 
1 1 1   13   12    8 o   81.595   9.0167   0.5430   0.1163   0.4441   0.1617   0.6487   0.1673   72.841   14.325   88.836   12.025 -15.99451 18.70296 
1 1 1   13   12    9 o  197.210   5.7323   3.1302   0.1817   3.1730   0.2577   3.0879   0.2561  198.390   8.0846  195.708   8.1426 2.682541 11.47446 
1 1 1   13   12   10 o   34.839   14.043   0.0454   0.1210   0.0270   0.1660   0.0662   0.1768   38.522   16.084   41.944   16.950 -3.421810 23.36621 
1 1 1   13   12   11 o   82.038   12.294   0.5631   0.1571   0.6930   0.2125   0.4065   0.2333   90.373   15.169   68.505   19.967 21.86883 25.07511 
1 1 1   13   12   12 o  102.580   9.2556   0.8683   0.1509   1.2754   0.2240   0.5301   0.2042  123.715   11.398   77.456   16.884 46.25882 20.37094 
1 1 1   13   12   13 o   57.447   13.907   0.2963   0.1270   0.2492   0.1846   0.3387   0.1750   52.945   18.075   60.373   17.206 -7.428455 24.95476 
1 1 1   13   12   14 o   47.401   15.415   0.2164   0.1345   0.2530   0.1878   0.1777   0.1929   50.441   18.154   45.430   17.921 5.010406 25.50897 
1 1 1   13   12   15 o   77.774   13.334   0.6037   0.1606   0.5568   0.2228   0.6546   0.2319   66.208   19.573   72.610   19.472 -6.401810 27.60954 
1 1 1   13   12   16 o   49.776   16.041   0.3190   0.1459   0.2772   0.2109   0.3575   0.2021   42.825   18.019   47.816   18.494 -4.990055 25.82115 
1 1 1   13   12   17 f   31.864   14.219   0.1464   0.1481   0.1134   0.2125   0.1776   0.2065   30.693   14.752   32.515   15.312 -1.821302 21.26188 
1 1 1   13   13    0 o  759.120   5.6712   46.324   0.6917   46.324   0.6917   46.324   0.6917  759.120   5.6712  759.120   5.6712 0.000000 0.000000 
1 1 1   13   13    1 o  296.519   4.2425   7.0663   0.2022   6.9640   0.2955   7.1562   0.2771  294.326   6.2483  298.369   5.7801 -4.043732 8.511762 
1 1 1   13   13    2 o  454.534   4.1473   16.604   0.3029   16.676   0.4267   16.532   0.4302  455.458   5.8296  453.485   5.9027 1.973572 8.296171 
1 1 1   13   13    3 f  1043.76   4.3339   87.560   0.7269   87.492   1.0076   87.633   1.0498  1043.23   6.0101  1044.05   6.2572 -0.8201904 8.676056 
1 1 1   13   13    4 o  319.683   4.3908   8.2140   0.2256   8.1869   0.3033   8.2476   0.3374  319.115   5.9146  320.275   6.5557 -1.159088 8.829501 
1 1 1   13   13    5 o  141.249   5.5338   1.6040   0.1256   1.6432   0.1737   1.5609   0.1819  142.730   7.5988  139.053   8.1764 3.676682 11.16226 
1 1 1   13   13    6 o  115.669   6.3194   1.0792   0.1170   1.3208   0.1713   0.8676   0.1603  127.837   8.3832  103.346   9.7656 24.49117 12.87038 
1 1 1   13   13    7 o  310.052   5.1502   7.7300   0.2566   7.3808   0.3666   8.0653   0.3593  302.837   7.5341  316.600   7.0615 -13.76324 10.32600 
1 1 1   13   13    8 o  226.561   5.4953   4.1292   0.2001   3.8791   0.2690   4.4388   0.2993  219.472   7.6275  234.749   7.9338 -15.27672 11.00559 
1 1 1   13   13    9 o  548.578   4.9737   24.216   0.4385   23.731   0.5896   24.816   0.6559  542.721   6.7600  554.852   7.3557 -12.13104 9.990223 
1 1 1   13   13   10 o  251.959   5.8713   5.1174   0.2377   5.1590   0.3328   5.0741   0.3397  252.592   8.1987  250.458   8.4402 2.133820 11.76673 
1 1 1   13   13   11 f  230.382   6.5125   4.2922   0.2411   4.7958   0.3377   3.7688   0.3443  242.926   8.6513  214.953   9.9678 27.97304 13.19858 
1 1 1   13   13   12 o   94.265   9.7118   0.7385   0.1450   0.7814   0.2155   0.7030   0.1960   95.133   14.560   90.402   13.942 4.731270 20.15846 
1 1 1   13   13   13 o   45.198   14.623   0.1802   0.1212   0.0665   0.1732   0.2892   0.1696   39.440   16.444   55.606   17.213 -16.16556 23.80498 
1 1 1   13   13   14 o   74.194   12.325   0.5070   0.1418   0.4021   0.2020   0.6088   0.1990   60.741   18.786   77.788   16.438 -17.04681 24.96234 
1 1 1   13   13   15 o   29.714   13.386   0.0059   0.1347  -0.1691   0.1939   0.1690   0.1872   28.338   13.735   40.766   17.056 -12.42879 21.89888 
1 1 1   13   13   16 o   63.956   14.861   0.4800   0.1498   0.3887   0.2262   0.5514   0.2000   47.414   19.169   61.516   18.627 -14.10238 26.72873 
1 1 1   13   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   14    0 o  439.236   5.9557   15.516   0.4202   15.516   0.4202   15.516   0.4202  439.236   5.9557  439.236   5.9557 0.000000 0.000000 
1 1 1   13   14    1 o  519.738   3.9385   21.709   0.3290   20.942   0.4448   22.636   0.4887  510.418   5.4229  530.650   5.7309 -20.23148 7.889945 
1 1 1   13   14    2 o  625.761   4.0782   31.470   0.4101   31.763   0.5626   31.139   0.5990  628.599   5.5697  622.368   5.9895 6.231018 8.178998 
1 1 1   13   14    3 o  338.145   4.1483   9.1897   0.2254   9.1083   0.3141   9.2763   0.3237  336.600   5.8062  339.686   5.9306 -3.085541 8.299650 
1 1 1   13   14    4 o  825.184   4.5384   54.732   0.6018   55.446   0.8588   54.042   0.8436  830.407   6.4354  819.823   6.4035 10.58386 9.078492 
1 1 1   13   14    5 o  143.571   5.4313   1.6572   0.1253   1.8892   0.1816   1.4463   0.1731  153.255   7.3735  133.831   8.0885 19.42392 10.94495 
1 1 1   13   14    6 o  338.399   4.5459   9.2058   0.2472   9.4607   0.3521   8.9579   0.3472  342.967   6.3877  333.724   6.4741 9.243164 9.094862 
1 1 1   13   14    7 o  341.382   5.0216   9.3717   0.2755   9.2603   0.3838   9.4901   0.3957  339.214   7.0408  343.386   7.1700 -4.172699 10.04893 
1 1 1   13   14    8 o  322.112   4.9421   8.3460   0.2558   8.5114   0.3608   8.1789   0.3627  325.116   6.9068  318.682   7.0828 6.433105 9.892926 
1 1 1   13   14    9 o   68.078   11.693   0.3863   0.1233   0.5574   0.1812   0.2387   0.1683   81.557   14.351   54.309   17.198 27.24766 22.39931 
1 1 1   13   14   10 o  211.650   6.6631   3.6168   0.2266   3.7672   0.3187   3.4630   0.3223  215.535   9.2025  206.543   9.7098 8.992249 13.37784 
1 1 1   13   14   11 o   53.993   15.981   0.2493   0.1484   0.4509   0.2083   0.0413   0.2116   71.546   18.103   43.044   18.077 28.50178 25.58264 
1 1 1   13   14   12 o   31.904   13.635   0.0082   0.1240   0.1668   0.1888  -0.1119   0.1644   47.915   18.034   30.717   14.193 17.19835 22.94947 
1 1 1   13   14   13 o   73.211   11.861   0.4724   0.1348   0.6744   0.1968   0.2940   0.1849   85.841   14.801   55.365   18.077 30.47573 23.36289 
1 1 1   13   14   14 o   44.941   15.308   0.1998   0.1324   0.0754   0.1830   0.3363   0.1917   38.099   16.430   55.150   18.423 -17.05111 24.68522 
1 1 1   13   14   15 o   47.219   15.935   0.2572   0.1434   0.3795   0.2004   0.1287   0.2055   53.559   18.804   38.827   17.064 14.73190 25.39264 
1 1 1   13   14   16 o   27.403   12.819  -0.0136   0.1407  -0.1061   0.2047   0.0690   0.1936   28.376   13.834   32.869   15.263 -4.492971 20.59945 
1 1 1   13   15    0 o  184.667   9.4159   2.7640   0.2778   2.7640   0.2778   2.7640   0.2778  184.667   9.4159  184.667   9.4159 0.000000 0.000000 
1 1 1   13   15    1 o  384.493   4.6370   11.882   0.2865   11.083   0.3851   12.872   0.4288  371.292   6.4543  400.126   6.6684 -28.83401 9.280347 
1 1 1   13   15    2 o  661.110   3.9898   35.126   0.4239   35.232   0.5974   35.020   0.6015  662.021   5.6153  660.022   5.6713 1.999084 7.980886 
1 1 1   13   15    3 o  250.417   4.5258   5.0403   0.1821   5.2326   0.2597   4.8542   0.2555  255.107   6.3340  245.705   6.4712 9.401627 9.055180 
1 1 1   13   15    4 o  490.098   4.7407   19.308   0.3734   18.723   0.5228   19.917   0.5335  482.516   6.7419  497.662   6.6703 -15.14624 9.483995 
1 1 1   13   15    5 o  309.513   4.7257   7.7012   0.2350   7.3941   0.3533   7.9450   0.3148  303.177   7.2515  314.317   6.2330 -11.14035 9.562181 
1 1 1   13   15    6 o  288.135   5.3569   6.6761   0.2480   6.6136   0.3855   6.7202   0.3240  286.618   8.3695  289.005   6.9768 -2.387482 10.89606 
1 1 1   13   15    7 o  423.908   5.0222   14.452   0.3421   14.232   0.5248   14.615   0.4512  420.386   7.7684  426.148   6.5882 -5.761658 10.18588 
1 1 1   13   15    8 o  166.631   6.2738   2.2357   0.1680   1.9769   0.2457   2.4629   0.2302  156.142   9.8430  174.760   8.1972 -18.61789 12.80934 
1 1 1   13   15    9 o  170.682   6.5421   2.3490   0.1794   2.5603   0.2618   2.1617   0.2464  177.659   9.2014  163.162   9.4390 14.49695 13.18181 
1 1 1   13   15   10 o  106.434   9.4085   0.9273   0.1593   0.7821   0.2217   1.0821   0.2289   96.320   14.797  114.234   12.685 -17.91419 19.49007 
1 1 1   13   15   11 f   42.350   14.698   0.1381   0.1222   0.1273   0.1773   0.1479   0.1687   45.189   17.365   46.075   17.106 -0.8861427 24.37532 
1 1 1   13   15   12 f   52.089   14.439   0.2417   0.1251   0.3330   0.1874   0.1683   0.1679   60.221   17.987   46.564   17.105 13.65715 24.82143 
1 1 1   13   15   13 o   33.245   13.950   0.0414   0.1258   0.0517   0.1702   0.0289   0.1869   37.611   16.022   37.714   16.433 -0.1029358 22.95058 
1 1 1   13   15   14 o   30.898   13.696   0.0084   0.1351  -0.0784   0.1745   0.1383   0.2135   30.597   14.302   42.122   17.944 -11.52544 22.94630 
1 1 1   13   15   15 o   33.846   14.577   0.0777   0.1437   0.1218   0.2070   0.0366   0.1996   38.386   16.988   34.687   15.886 3.698891 23.25806 
1 1 1   13   15   16 o   30.307   13.698   0.0619   0.1424  -0.1025   0.2010   0.2276   0.2018   27.792   13.584   38.429   16.900 -10.63724 21.68259 
1 1 1   13   16    0 o  503.431   9.2125   20.406   0.7447   20.406   0.7447   20.406   0.7447  503.431   9.2125  503.431   9.2125 0.000000 0.000000 
1 1 1   13   16    1 o  498.569   5.7409   19.983   0.4600   20.248   0.5874   19.562   0.7395  501.789   7.2847  493.081   9.3325 8.707825 11.83905 
1 1 1   13   16    2 o  591.107   4.9627   28.086   0.4714   28.712   0.6457   27.372   0.6898  597.553   6.7245  583.399   7.3577 14.15393 9.967680 
1 1 1   13   16    3 o  412.245   4.5105   13.660   0.2988   13.834   0.3976   13.435   0.4529  414.798   5.9651  408.728   6.8955 6.069946 9.117621 
1 1 1   13   16    4 o  338.810   4.9347   9.2282   0.2687   9.4562   0.3532   8.9152   0.4139  342.909   6.4102  332.889   7.7365 10.01932 10.04706 
1 1 1   13   16    5 o  221.402   5.4054   3.9416   0.1923   3.5846   0.2649   4.3393   0.2796  211.054   7.8112  232.224   7.4932 -21.16965 10.82417 
1 1 1   13   16    6 f  315.365   4.8751   7.9973   0.2471   7.7789   0.3375   8.2495   0.3626  310.918   6.7556  320.164   7.0479 -9.245728 9.762774 
1 1 1   13   16    7 o  582.805   4.6385   27.318   0.4344   27.790   0.6112   26.835   0.6176  587.555   6.4732  577.344   6.6567 10.21106 9.285163 
1 1 1   13   16    8 o  169.916   6.7495   2.3266   0.1843   2.3825   0.2405   2.2472   0.2868  171.550   8.7541  166.270   10.792 5.280334 13.89645 
1 1 1   13   16    9 o  225.077   6.1208   4.0851   0.2214   4.4185   0.2947   3.6534   0.3354  233.812   7.8436  212.250   9.8335 21.56133 12.57855 
1 1 1   13   16   10 o   75.687   12.262   0.4816   0.1440   0.3484   0.2007   0.6231   0.2069   63.524   18.520   85.326   15.663 -21.80195 24.25541 
1 1 1   13   16   11 o  197.801   6.5610   3.1763   0.2085   3.2285   0.3051   3.1305   0.2857  198.273   9.5769  195.447   9.0960 2.825653 13.20808 
1 1 1   13   16   12 o   37.606   14.287   0.0972   0.1192   0.0764   0.1766   0.1146   0.1614   40.579   16.736   41.924   16.441 -1.344643 23.46087 
1 1 1   13   16   13 o   54.283   14.519   0.2813   0.1291   0.1840   0.1817   0.3807   0.1836   45.877   17.589   61.202   17.676 -15.32539 24.93585 
1 1 1   13   16   14 o   25.064   11.899  -0.1071   0.1296  -0.0703   0.1938  -0.1367   0.1742   32.178   15.051   28.484   13.600 3.694273 20.28526 
1 1 1   13   16   15 o   51.550   15.400   0.3046   0.1374   0.2302   0.1985   0.3730   0.1903   43.241   17.776   52.986   18.341 -9.744705 25.54192 
1 1 1   13   16   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17    0 o  293.823   9.5864   6.9679   0.4515   6.9679   0.4515   6.9679   0.4515  293.823   9.5864  293.823   9.5864 0.000000 0.000000 
1 1 1   13   17    1 o  585.846   4.5984   27.587   0.4329   27.993   0.6135   27.185   0.6110  590.024   6.4701  581.449   6.5392 8.574341 9.199107 
1 1 1   13   17    2 o  528.397   4.7217   22.443   0.4009   22.366   0.5592   22.525   0.5752  527.383   6.5983  529.238   6.7627 -1.854736 9.448341 
1 1 1   13   17    3 f  517.595   4.7835   21.536   0.3979   21.372   0.5312   21.745   0.6005  515.524   6.4122  519.947   7.1870 -4.422180 9.631701 
1 1 1   13   17    4 o   80.086   8.1055   0.5214   0.1029   0.5177   0.1523   0.5245   0.1395   79.189   12.372   79.909   11.171 -0.7202454 16.66920 
1 1 1   13   17    5 o  156.738   6.1478   1.9761   0.1548   1.9181   0.2242   2.0291   0.2142  154.051   9.0950  158.522   8.4375 -4.470856 12.40606 
1 1 1   13   17    6 o  264.014   4.9890   5.6060   0.2117   5.7392   0.3010   5.4758   0.2977  267.004   7.0153  260.799   7.1033 6.205444 9.983567 
1 1 1   13   17    7 o  231.694   5.3067   4.3198   0.1976   4.6504   0.2820   4.0009   0.2770  240.234   7.3038  222.789   7.7358 17.44479 10.63895 
1 1 1   13   17    8 o  274.710   5.4490   6.0774   0.2405   5.9010   0.3331   6.2696   0.3477  270.393   7.6666  278.694   7.7639 -8.300659 10.91125 
1 1 1   13   17    9 o  113.257   8.0743   1.0433   0.1460   0.9203   0.2074   1.1642   0.2056  105.408   12.484  119.114   10.859 -13.70511 16.54620 
1 1 1   13   17   10 o  157.483   7.1972   2.0107   0.1821   2.0713   0.2542   1.9468   0.2611  158.878   10.007  153.806   10.630 5.071960 14.59936 
1 1 1   13   17   11 o   81.605   9.8461   0.5572   0.1265   0.4239   0.1819   0.6821   0.1761   68.674   16.655   89.358   12.611 -20.68377 20.89094 
1 1 1   13   17   12 o   64.762   13.139   0.3756   0.1321   0.1263   0.1865   0.6263   0.1870   43.835   17.517   83.280   14.502 -39.44514 22.74102 
1 1 1   13   17   13 o   27.314   12.474  -0.0476   0.1219   0.2315   0.1786  -0.2916   0.1669   48.649   17.673   24.424   12.027 24.22506 21.37728 
1 1 1   13   17   14 o   44.236   15.909   0.2032   0.1442   0.1789   0.2102   0.2248   0.1981   43.357   18.101   45.796   18.133 -2.439392 25.62106 
1 1 1   13   17   15 o   39.795   15.597   0.1794   0.1452   0.0661   0.2101   0.2830   0.2009   35.402   16.244   45.498   18.182 -10.09644 24.38136 
1 1 1   13   18    0 o  383.121   9.4664   11.833   0.5820   11.833   0.5820   11.833   0.5820  383.121   9.4664  383.121   9.4664 0.000000 0.000000 
1 1 1   13   18    1 o  150.396   7.2691   1.8194   0.1757   1.7958   0.3357   1.8283   0.2062  148.516   14.239  150.490   8.5610 -1.973740 16.61402 
1 1 1   13   18    2 o  332.262   5.7660   8.8768   0.3079   8.6387   0.4021   9.2143   0.4786  327.685   7.6356  338.354   8.8030 -10.66904 11.65312 
1 1 1   13   18    3 o  632.356   4.4349   32.145   0.4507   32.200   0.6554   32.096   0.6207  632.725   6.4460  631.735   6.1141 0.9900513 8.884395 
1 1 1   13   18    4 o  164.079   5.3235   2.1649   0.1404   2.1666   0.1969   2.1631   0.2001  164.079   7.4678  163.943   7.5971 0.1367340 10.65289 
1 1 1   13   18    5 o  600.566   4.7293   29.004   0.4564   28.584   0.6455   29.423   0.6455  595.962   6.7402  604.656   6.6429 -8.693420 9.463492 
1 1 1   13   18    6 o  109.203   7.0735   0.9645   0.1235   1.2345   0.1795   0.7220   0.1701  123.377   9.1179   93.806   11.526 29.57118 14.69643 
1 1 1   13   18    7 o  203.038   5.7255   3.3194   0.1868   3.4560   0.2633   3.1810   0.2650  206.975   7.9178  198.531   8.3075 8.444641 11.47630 
1 1 1   13   18    8 o   52.319   14.232   0.2313   0.1228   0.1992   0.1712   0.2653   0.1763   50.988   17.407   56.679   17.555 -5.690853 24.72218 
1 1 1   13   18    9 o  248.109   6.6183   4.9750   0.2639   5.1552   0.3725   4.7936   0.3738  251.881   9.2040  242.772   9.5817 9.108459 13.28619 
1 1 1   13   18   10 o   64.986   13.177   0.3632   0.1329   0.5248   0.1900   0.2083   0.1860   77.584   15.776   51.487   18.114 26.09720 24.02101 
1 1 1   13   18   11 o   80.751   9.9452   0.5489   0.1263   0.6243   0.1826   0.4798   0.1749   84.480   13.940   73.223   15.356 11.25670 20.73914 
1 1 1   13   18   12 o   48.422   14.837   0.2159   0.1264   0.1462   0.1804   0.2830   0.1771   44.292   17.375   54.385   17.684 -10.09337 24.79172 
1 1 1   13   18   13 o   60.385   14.104   0.3519   0.1344   0.2556   0.1930   0.4425   0.1872   49.979   18.342   65.023   17.521 -15.04441 25.36507 
1 1 1   13   18   14 o   32.657   14.229   0.0415   0.1401  -0.1320   0.1975   0.2175   0.1989   30.273   14.462   45.092   18.065 -14.81829 23.14029 
1 1 1   13   18   15 o   33.518   14.426   0.0944   0.1405   0.1241   0.1993   0.0651   0.1982   36.558   16.391   34.228   15.733 2.330025 22.71949 
1 1 1   13   19    0 o  160.282   12.042   2.1050   0.3061   2.1050   0.3061   2.1050   0.3061  160.282   12.042  160.282   12.042 0.000000 0.000000 
1 1 1   13   19    1 o  402.265   6.2361   13.014   0.4031   13.268   0.5729   12.765   0.5673  405.985   8.7813  398.203   8.8659 7.781738 12.47859 
1 1 1   13   19    2 o   99.670   7.7994   0.8043   0.1239   0.6748   0.1697   0.9526   0.1815   90.700   11.929  108.214   10.570 -17.51480 15.93810 
1 1 1   13   19    3 o  182.726   5.1213   2.6848   0.1504   2.8992   0.2100   2.4591   0.2155  189.820   6.8830  174.791   7.6719 15.02911 10.30696 
1 1 1   13   19    4 o  620.693   4.3107   30.976   0.4300   30.377   0.6014   31.602   0.6149  614.464   6.0910  626.726   6.1056 -12.26166 8.624283 
1 1 1   13   19    5 o  282.720   4.7973   6.4289   0.2180   6.3373   0.3068   6.5221   0.3097  280.555   6.8055  284.621   6.7704 -4.065857 9.599639 
1 1 1   13   19    6 o  182.221   5.6571   2.6728   0.1657   2.5205   0.2334   2.8274   0.2351  176.774   8.2171  187.260   7.8134 -10.48640 11.33891 
1 1 1   13   19    7 o  240.320   5.6969   4.6520   0.2200   4.8017   0.3009   4.4800   0.3225  243.908   7.6761  235.472   8.5238 8.436279 11.47073 
1 1 1   13   19    8 o  295.534   6.0059   7.0450   0.2852   7.2714   0.3793   6.7503   0.4327  299.829   7.8721  288.499   9.3337 11.32996 12.21012 
1 1 1   13   19    9 o  113.889   7.9456   1.0577   0.1445   0.9651   0.2087   1.1430   0.2003  107.654   12.282  117.737   10.704 -10.08209 16.29182 
1 1 1   13   19   10 o  113.497   8.8088   1.0613   0.1594   0.9116   0.2324   1.1944   0.2191  102.989   14.439  119.414   11.560 -16.42499 18.49654 
1 1 1   13   19   11 o   35.083   13.719   0.0736   0.1122   0.1751   0.1597  -0.0254   0.1576   46.388   16.734   33.409   14.802 12.97952 22.34067 
1 1 1   13   19   12 o   57.845   14.830   0.3163   0.1385   0.4164   0.1982   0.2207   0.1937   64.307   18.301   49.294   18.321 15.01291 25.89514 
1 1 1   13   19   13 o   50.936   14.943   0.2582   0.1303   0.1261   0.1793   0.4058   0.1896   40.991   16.879   61.392   18.032 -20.40176 24.69909 
1 1 1   13   19   14 o   31.597   13.813   0.0359   0.1331   0.0745   0.1964   0.0032   0.1809   37.217   16.504   33.378   15.224 3.839687 22.45343 
1 1 1   13   20    0 f  662.476   8.5854   35.350   0.9136   35.350   0.9136   35.350   0.9136  662.476   8.5854  662.476   8.5854 0.000000 0.000000 
1 1 1   13   20    1 o   79.910   14.161   0.5313   0.1752   0.3687   0.2542   0.6784   0.2418   67.547   21.103   89.998   17.346 -22.45063 27.31725 
1 1 1   13   20    2 o  368.496   4.9796   10.919   0.2949   11.076   0.4170   10.762   0.4171  370.993   6.9942  365.684   7.0971 5.308685 9.964265 
1 1 1   13   20    3 o  290.359   4.6911   6.7795   0.2189   7.1802   0.3069   6.3648   0.3123  298.713   6.3935  281.205   6.9103 17.50793 9.414303 
1 1 1   13   20    4 o  531.553   4.3258   22.721   0.3695   22.644   0.5222   22.798   0.5229  530.438   6.1262  532.240   6.1139 -1.802124 8.655080 
1 1 1   13   20    5 o  252.467   4.8923   5.1280   0.1985   4.9937   0.2775   5.2687   0.2840  248.979   6.9352  255.744   6.9113 -6.765411 9.790976 
1 1 1   13   20    6 o  103.744   7.6047   0.8728   0.1259   0.8304   0.1814   0.9122   0.1748  100.580   11.429  105.655   10.434 -5.075027 15.47502 
1 1 1   13   20    7 o  192.839   6.1554   2.9983   0.1907   2.8659   0.2700   3.1303   0.2695  188.173   8.9282  196.726   8.5261 -8.553452 12.34532 
1 1 1   13   20    8 o   91.752   9.6898   0.6920   0.1407   0.7140   0.1870   0.6633   0.2137   92.427   12.942   88.268   15.638 4.158371 20.29900 
1 1 1   13   20    9 f   62.523   12.605   0.3346   0.1223   0.2607   0.1789   0.3993   0.1675   55.497   17.751   67.615   15.713 -12.11773 23.70614 
1 1 1   13   20   10 o   31.933   13.401   0.0227   0.1161   0.0277   0.1662   0.0179   0.1624   37.478   15.894   36.567   15.616 0.9108086 22.28181 
1 1 1   13   20   11 o  107.980   8.2332   0.9715   0.1418   0.9510   0.1982   0.9930   0.2029  104.793   11.984  107.097   11.998 -2.303360 16.95765 
1 1 1   13   20   12 o   54.291   15.100   0.2829   0.1365   0.3329   0.1898   0.2292   0.1966   57.260   18.278   49.505   18.445 7.755058 25.96796 
1 1 1   13   20   13 o   52.689   16.337   0.2873   0.1527   0.2916   0.2153   0.2831   0.2166   51.731   19.298   51.169   19.303 0.5611610 27.29557 
1 1 1   13   20   14 o   25.997   12.299  -0.0854   0.1361  -0.0354   0.1949  -0.1328   0.1900   32.364   15.123   29.076   13.968 3.288679 20.58697 
1 1 1   13   21    0 o   57.391   25.966   0.3908   0.2579   0.3908   0.2579   0.3908   0.2579   57.391   25.966   57.391   25.966 0.000000 0.000000 
1 1 1   13   21    1 o  430.176   6.3735   14.891   0.4406   15.458   0.6334   14.360   0.6132  437.965   9.0002  422.105   9.0405 15.85916 12.75671 
1 1 1   13   21    2 o  196.103   5.6738   3.0939   0.1788   2.9985   0.2517   3.1911   0.2540  192.925   8.1193  199.038   7.9419 -6.112579 11.35770 
1 1 1   13   21    3 o  267.161   5.0068   5.7414   0.2150   5.9161   0.2853   5.5118   0.3270  271.087   6.5479  261.557   7.7796 9.530304 10.16844 
1 1 1   13   21    4 o   75.857   8.0613   0.4691   0.0968   0.5274   0.1363   0.4100   0.1374   80.049   10.881   70.083   12.662 9.966728 16.69468 
1 1 1   13   21    5 o  169.259   5.7040   2.3067   0.1551   2.3576   0.2176   2.2541   0.2213  170.949   7.9205  167.128   8.2394 3.820328 11.42899 
1 1 1   13   21    6 o  217.464   5.6374   3.8097   0.1970   3.8572   0.2805   3.7635   0.2767  218.526   7.9887  215.859   7.9774 2.667603 11.28972 
1 1 1   13   21    7 o  185.497   6.1013   2.7763   0.1819   2.9304   0.2544   2.6150   0.2601  190.238   8.3207  179.362   9.0547 10.87569 12.29725 
1 1 1   13   21    8 o   73.416   11.957   0.4536   0.1362   0.4217   0.1856   0.4908   0.2005   69.560   16.795   75.054   17.017 -5.493767 23.90891 
1 1 1   13   21    9 o   63.557   11.307   0.3436   0.1113   0.3845   0.1569   0.3022   0.1578   66.190   15.084   58.552   16.217 7.638344 22.14724 
1 1 1   13   21   10 o  122.577   8.0341   1.2401   0.1574   1.4438   0.2209   1.0301   0.2243  131.066   10.576  109.315   13.026 21.75046 16.77876 
1 1 1   13   21   11 o  113.388   8.2044   1.0744   0.1485   1.1943   0.2095   0.9533   0.2105  117.679   11.215  103.927   12.877 13.75215 17.07661 
1 1 1   13   21   12 o   39.771   14.936   0.1297   0.1294   0.2676   0.1881   0.0057   0.1783   51.893   18.218   35.507   15.736 16.38625 24.07337 
1 1 1   13   21   13 o   54.569   14.791   0.3002   0.1330   0.1753   0.1863   0.4297   0.1898   43.653   17.485   62.575   17.944 -18.92216 25.05428 
1 1 1   13   22    0 o  259.706   10.181   5.4688   0.4234   5.4688   0.4234   5.4688   0.4234  259.706   10.181  259.706   10.181 0.000000 0.000000 
1 1 1   13   22    1 o  132.982   9.8038   1.4348   0.2080   1.3832   0.2873   1.4916   0.3016  129.895   13.986  134.923   14.118 -5.027496 19.87270 
1 1 1   13   22    2 o  114.971   6.8331   1.0683   0.1257   1.1398   0.1787   0.9982   0.1768  118.469   9.4643  110.740   10.045 7.729439 13.80115 
1 1 1   13   22    3 o  108.853   9.1760   0.9631   0.1590   1.2015   0.2172   0.6877   0.2334  121.356   11.266   90.460   16.673 30.89584 20.12222 
1 1 1   13   22    4 o  200.178   5.4885   3.2259   0.1766   3.3000   0.2484   3.1502   0.2510  202.283   7.6402  197.611   7.9054 4.670959 10.99398 
1 1 1   13   22    5 o  477.455   5.0773   18.354   0.3896   18.417   0.5243   18.276   0.5821  477.882   6.8268  475.848   7.6125 2.034058 10.22519 
1 1 1   13   22    6 o  473.272   4.7534   18.038   0.3615   18.057   0.5081   18.019   0.5145  472.990   6.6848  472.464   6.7761 0.5257568 9.518517 
1 1 1   13   22    7 o   35.311   13.525   0.0716   0.1074  -0.0248   0.1550   0.1605   0.1488   34.182   14.927   46.243   16.206 -12.06096 22.03346 
1 1 1   13   22    8 o  111.916   7.9334   1.0238   0.1418   1.0299   0.1925   1.0167   0.2096  111.422   10.889  110.324   12.014 1.097076 16.21439 
1 1 1   13   22    9 o   28.164   12.254  -0.0105   0.1036   0.0126   0.1516  -0.0308   0.1420   35.254   15.072   31.829   14.079 3.424616 20.62505 
1 1 1   13   22   10 o   37.822   14.080   0.1035   0.1145   0.0317   0.1645   0.1709   0.1594   37.030   15.763   45.983   16.699 -8.953075 22.96388 
1 1 1   13   22   11 o   33.566   14.004   0.0436   0.1257  -0.0722   0.1747   0.1680   0.1810   32.444   14.859   45.714   17.551 -13.26965 22.99662 
1 1 1   13   22   12 o   69.167   13.197   0.4431   0.1413   0.4551   0.1922   0.4290   0.2086   66.719   17.650   63.670   18.968 3.049107 25.91021 
1 1 1   13   22   13 o   51.560   16.388   0.2864   0.1527   0.4125   0.2179   0.1648   0.2140   58.389   19.642   43.086   18.141 15.30347 26.73816 
1 1 1   13   23    0 o  239.678   10.498   4.6704   0.4026   4.6704   0.4026   4.6704   0.4026  239.678   10.498  239.678   10.498 0.000000 0.000000 
1 1 1   13   23    1 o   99.164   12.036   0.8079   0.1879   0.9838   0.2774   0.6588   0.2553  108.687   16.392   88.107   18.617 20.57999 24.80486 
1 1 1   13   23    2 o  271.772   5.4708   5.9452   0.2389   6.1172   0.3466   5.7894   0.3298  275.419   7.8309  267.958   7.6596 7.460175 10.95412 
1 1 1   13   23    3 o   54.175   14.894   0.2468   0.1337   0.2215   0.1644   0.2961   0.2297   52.702   17.032   61.110   20.156 -8.407818 26.38865 
1 1 1   13   23    4 o  323.594   5.2616   8.4319   0.2736   8.5404   0.3937   8.3305   0.3806  325.301   7.5304  321.308   7.3703 3.992859 10.53699 
1 1 1   13   23    5 o  194.229   5.4161   3.0398   0.1690   3.4380   0.2382   2.6360   0.2399  206.337   7.1852  180.528   8.2694 25.80913 10.95494 
1 1 1   13   23    6 o  222.171   5.7459   3.9826   0.2051   3.8417   0.2870   4.1299   0.2934  217.734   8.2015  225.782   8.0857 -8.048050 11.51707 
1 1 1   13   23    7 o  145.646   6.4861   1.7168   0.1518   1.9409   0.2181   1.5064   0.2114  154.140   8.8435  135.474   9.7762 18.66573 13.18257 
1 1 1   13   23    8 o  102.830   8.4697   0.8698   0.1387   1.2846   0.1981   0.4707   0.1943  124.590   9.9781   72.752   16.936 51.83795 19.65701 
1 1 1   13   23    9 o   24.361   11.306  -0.0830   0.1060  -0.1644   0.1556  -0.0126   0.1447   27.675   13.111   32.928   14.400 -5.253084 19.47403 
1 1 1   13   23   10 o   66.280   12.164   0.3863   0.1248   0.4429   0.1818   0.3359   0.1716   68.818   16.624   59.787   17.036 9.030533 23.80288 
1 1 1   13   23   11 o   37.616   14.387   0.1032   0.1214   0.2137   0.1745  -0.0003   0.1689   48.612   17.499   34.972   15.416 13.63985 23.32105 
1 1 1   13   23   12 o   51.830   15.242   0.2645   0.1354   0.3604   0.2013   0.1852   0.1830   57.993   18.855   45.348   17.581 12.64497 25.77999 
1 1 1   13   24    0 o  106.366   18.904   1.0099   0.2927   1.0099   0.2927   1.0099   0.2927  106.366   18.904  106.366   18.904 0.000000 0.000000 
1 1 1   13   24    1 o  193.810   8.5953   3.0335   0.2677   3.2239   0.3647   2.8109   0.3942  199.092   11.447  185.451   13.316 13.64160 17.56004 
1 1 1   13   24    2 o  172.235   6.1156   2.3901   0.1693   2.3553   0.2443   2.4223   0.2347  170.477   8.9493  173.173   8.4349 -2.696136 12.29792 
1 1 1   13   24    3 o   71.223   10.764   0.4205   0.1194   0.6244   0.1729   0.2350   0.1649   86.671   12.802   53.769   17.027 32.90185 21.30260 
1 1 1   13   24    4 o  106.752   6.8662   0.9237   0.1172   1.0452   0.1690   0.8112   0.1626  113.188   9.3763   99.440   10.324 13.74792 13.94607 
1 1 1   13   24    5 o  138.376   6.8003   1.5472   0.1512   1.5657   0.1995   1.5223   0.2318  138.622   9.0050  136.299   10.669 2.323669 13.96106 
1 1 1   13   24    6 o   69.611   10.070   0.4034   0.1094   0.4872   0.1532   0.3161   0.1563   75.869   13.031   60.424   15.883 15.44481 20.54463 
1 1 1   13   24    7 o  119.545   7.1115   1.1645   0.1360   1.1951   0.1899   1.1323   0.1949  120.334   9.9087  116.925   10.482 3.409317 14.42379 
1 1 1   13   24    8 o   53.953   13.141   0.2546   0.1129   0.1855   0.1617   0.3203   0.1577   48.067   16.892   59.908   16.052 -11.84183 23.30223 
1 1 1   13   24    9 o   63.006   12.587   0.3482   0.1230   0.3006   0.1761   0.3935   0.1718   57.311   17.509   65.534   16.366 -8.222786 23.96619 
1 1 1   13   24   10 o   60.881   13.706   0.3356   0.1309   0.4010   0.1877   0.2736   0.1826   64.751   17.582   54.210   17.973 10.54089 25.14232 
1 1 1   13   24   11 o   47.095   15.603   0.2052   0.1376   0.0183   0.1899   0.4120   0.1997   37.436   16.430   63.907   18.429 -26.47095 24.68932 
1 1 1   13   24   12 o   76.161   13.579   0.5512   0.1601   0.6745   0.2395   0.4516   0.2152   78.536   19.151   63.395   19.354 15.14173 27.22752 
1 1 1   13   25    0 o   73.315   27.460   0.6086   0.3019   0.6086   0.3019   0.6086   0.3019   73.315   27.460   73.315   27.460 0.000000 0.000000 
1 1 1   13   25    1 o  251.978   9.2258   5.1395   0.3736   5.0388   0.5369   5.2339   0.5201  248.103   13.517  253.104   12.830 -5.001068 18.63667 
1 1 1   13   25    2 o  207.003   5.9632   3.4545   0.1984   3.5131   0.2790   3.3945   0.2821  208.423   8.3303  204.837   8.5694 3.585815 11.95109 
1 1 1   13   25    3 o  397.255   5.4847   12.720   0.3501   12.585   0.5083   12.843   0.4830  394.424   8.0191  398.598   7.5407 -4.174011 11.00768 
1 1 1   13   25    4 o  206.891   5.6084   3.4528   0.1865   3.6375   0.2569   3.2473   0.2710  212.017   7.5414  200.149   8.4260 11.86800 11.30802 
1 1 1   13   25    5 o  116.325   7.4907   1.1010   0.1393   1.2699   0.1930   0.9176   0.2012  124.451   9.7283  105.030   12.144 19.42133 15.56014 
1 1 1   13   25    6 o  148.766   6.0183   1.7908   0.1439   1.7994   0.2002   1.7815   0.2069  148.397   8.4292  147.557   8.7659 0.8397217 12.16109 
1 1 1   13   25    7 o   61.041   11.324   0.3180   0.1070   0.4197   0.1523   0.2188   0.1503   69.436   14.129   50.735   16.276 18.70056 21.55281 
1 1 1   13   25    8 o   78.123   10.041   0.5138   0.1231   0.5727   0.1819   0.4639   0.1673   80.694   14.564   72.314   14.893 8.379723 20.83030 
1 1 1   13   25    9 o   27.923   12.571  -0.0440   0.1186  -0.0419   0.1706  -0.0459   0.1648   33.953   15.199   33.174   14.888 0.7791405 21.27573 
1 1 1   13   25   10 o   66.170   13.878   0.3972   0.1429   0.6452   0.2161   0.2048   0.1904   82.855   16.806   49.035   18.177 33.81977 24.75578 
1 1 1   13   25   11 o   66.134   14.108   0.4101   0.1454   0.5087   0.2119   0.3224   0.1998   70.410   18.489   56.153   18.808 14.25702 26.37347 
1 1 1   13   26    0 o  157.689   12.529   2.0744   0.3129   2.0744   0.3129   2.0744   0.3129  157.689   12.529  157.689   12.529 0.000000 0.000000 
1 1 1   13   26    1 o   82.234   13.473   0.5678   0.1719   0.5032   0.2411   0.6347   0.2451   76.104   19.597   85.772   18.335 -9.667534 26.83699 
1 1 1   13   26    2 o  281.866   5.2473   6.4046   0.2377   6.4374   0.3414   6.3738   0.3311  282.098   7.5299  280.747   7.3397 1.350494 10.51526 
1 1 1   13   26    3 o   83.225   9.3310   0.5698   0.1226   0.4426   0.1715   0.7030   0.1755   71.821   15.323   91.880   12.188 -20.05923 19.57857 
1 1 1   13   26    4 o  172.393   6.4602   2.4034   0.1790   2.5667   0.3096   2.3215   0.2193  176.765   10.954  169.124   8.0697 7.641205 13.60555 
1 1 1   13   26    5 o  321.124   5.5833   8.3341   0.2881   8.3929   0.3746   8.2489   0.4508  321.616   7.2489  318.101   8.8179 3.514252 11.41505 
1 1 1   13   26    6 o  141.093   6.2127   1.6138   0.1409   1.4299   0.1954   1.8129   0.2033  131.785   9.2860  148.725   8.5402 -16.93964 12.61608 
1 1 1   13   26    7 o   36.147   13.180   0.0932   0.0994   0.2266   0.1410  -0.0387   0.1402   51.043   15.680   31.210   13.888 19.83325 20.94599 
1 1 1   13   26    8 o   44.625   13.994   0.1715   0.1117   0.1130   0.1537   0.2369   0.1625   41.656   16.125   51.946   16.943 -10.28998 23.38928 
1 1 1   13   26    9 o   83.056   10.857   0.5901   0.1414   0.6988   0.2035   0.4884   0.1968   88.339   14.861   72.335   17.181 16.00374 22.71692 
1 1 1   13   26   10 o   47.954   15.033   0.2110   0.1289   0.2471   0.1904   0.1805   0.1751   51.696   18.314   46.438   17.388 5.257038 25.25390 
1 1 1   13   27    0 o   48.661   26.046   0.3119   0.2789   0.3119   0.2789   0.3119   0.2789   48.661   26.046   48.661   26.046 0.000000 0.000000 
1 1 1   13   27    1 o   63.232   18.610   0.3437   0.2018   0.2055   0.2860   0.4806   0.2847   57.223   22.037   74.126   22.177 -16.90371 31.26443 
1 1 1   13   27    2 o  142.913   9.0026   1.6671   0.2057   1.7129   0.3473   1.6423   0.2553  142.790   15.380  141.199   11.346 1.591873 19.11223 
1 1 1   13   27    3 f  299.400   5.7461   7.2416   0.2765   6.7209   0.3933   7.7501   0.3887  287.511   8.5128  309.023   7.8271 -21.51196 11.56417 
1 1 1   13   27    4 o  182.568   5.8829   2.6956   0.1726   2.6602   0.2466   2.7295   0.2416  180.734   8.4920  183.154   8.2089 -2.420120 11.81103 
1 1 1   13   27    5 o   89.331   7.9129   0.6549   0.1124   0.6642   0.1664   0.6471   0.1525   88.807   11.963   87.940   11.033 0.8676453 16.27418 
1 1 1   13   27    6 o  114.874   7.0016   1.0777   0.1286   1.0340   0.1729   1.1318   0.1925  111.677   9.7319  116.635   10.379 -4.958305 14.22789 
1 1 1   13   27    7 o  106.621   7.7687   0.9351   0.1322   0.9347   0.1824   0.9355   0.1919  105.429   10.922  105.206   11.540 0.2229919 15.88927 
1 1 1   13   27    8 o   47.981   14.140   0.2031   0.1164   0.1284   0.1645   0.2780   0.1648   43.390   16.712   55.438   16.937 -12.04790 23.79406 
1 1 1   13   27    9 o   42.459   15.224   0.1465   0.1320  -0.0373   0.1895   0.3195   0.1839   35.725   16.002   58.177   17.911 -22.45187 24.01807 
1 1 1   13   27   10 o   70.224   29.505   0.6678   0.5640   0.6678   0.5640   0.0000   0.0000   70.224   29.505  ?   ?  0.000000 29.50470 
1 1 1   13   28    0 o   70.477   24.717   0.5658   0.2537   0.5658   0.2537   0.5658   0.2537   70.477   24.717   70.477   24.717 0.000000 0.000000 
1 1 1   13   28    1 o  170.288   8.4260   2.3578   0.2306   2.2363   0.3253   2.4806   0.3269  164.280   12.413  173.309   11.808 -9.029449 17.13222 
1 1 1   13   28    2 o  341.733   6.9325   9.4634   0.3807   10.120   0.5468   8.8459   0.5304  351.978   9.6667  328.873   10.036 23.10458 13.93436 
1 1 1   13   28    3 o  161.670   6.3479   2.1165   0.1649   2.3565   0.2363   1.8885   0.2303  169.806   8.6884  151.711   9.4935 18.09454 12.86918 
1 1 1   13   28    4 o  154.283   6.7879   1.9316   0.1683   1.6711   0.2165   2.3290   0.2675  142.533   9.5082  168.196   9.9394 -25.66321 13.75491 
1 1 1   13   28    5 o  106.668   6.7408   0.9279   0.1150   0.9320   0.1583   0.9234   0.1671  106.178   9.3765  105.492   9.9782 0.6861191 13.69241 
1 1 1   13   28    6 o   65.776   11.227   0.3688   0.1144   0.4596   0.1631   0.2807   0.1606   72.423   14.516   56.302   16.610 16.12128 22.05901 
1 1 1   13   28    7 o   44.429   14.050   0.1685   0.1123   0.2616   0.1619   0.0819   0.1560   54.288   16.821   39.808   15.981 14.48003 23.20244 
1 1 1   13   28    8 o   28.501   12.518  -0.0156   0.1104   0.0223   0.1514  -0.0586   0.1614   35.346   15.087   32.278   14.585 3.068050 20.98434 
1 1 1   13   28    9 o   35.697   16.619  -0.1304   0.2319  -0.0369   0.2457  -0.8961   0.7031   39.924   18.023   48.116   23.872 -8.191978 29.91132 
1 1 1   13   29    0 o  147.163   13.343   1.8595   0.3096   1.8595   0.3096   1.8595   0.3096  147.163   13.343  147.163   13.343 0.000000 0.000000 
1 1 1   13   29    1 o   34.662   15.120  -0.0193   0.1586  -0.2558   0.2211   0.2316   0.2277   32.556   15.482   55.174   19.972 -22.61839 25.27000 
1 1 1   13   29    2 o  167.830   8.7132   2.3035   0.2342   2.3332   0.3351   2.2752   0.3275  167.357   12.550  165.314   12.417 2.043365 17.65443 
1 1 1   13   29    3 o  122.089   7.2041   1.2150   0.1407   1.3981   0.2024   1.0438   0.1958  130.249   9.7405  112.035   11.016 18.21320 14.70479 
1 1 1   13   29    4 o  189.087   7.1641   2.9072   0.2177   2.5227   0.3038   3.3129   0.3121  174.480   10.890  200.873   9.6672 -26.39268 14.56200 
1 1 1   13   29    5 o   66.143   9.7394   0.3672   0.1004   0.4827   0.1421   0.2518   0.1420   75.238   12.166   53.648   15.559 21.59031 19.75026 
1 1 1   13   29    6 o   62.666   12.047   0.3387   0.1169   0.2403   0.1643   0.4397   0.1664   52.676   17.026   70.465   15.146 -17.78835 22.78784 
1 1 1   13   29    7 o   55.526   12.993   0.2721   0.1139   0.2859   0.1614   0.2583   0.1607   56.223   16.667   53.755   16.779 2.467831 23.65020 
1 1 1   13   29    8 o   32.439   15.313  -0.1801   0.2088   0.0515   0.3454  -0.3134   0.2621   49.673   21.965   33.696   16.243 15.97699 27.31837 
1 1 1   13   30    0 o   67.609   25.087   0.5509   0.2532   0.5509   0.2532   0.5509   0.2532   67.609   25.087   67.609   25.087 0.000000 0.000000 
1 1 1   13   30    1 o   52.593   17.080   0.2317   0.1652   0.0224   0.2255   0.4742   0.2427   43.073   18.398   72.631   20.108 -29.55803 27.25484 
1 1 1   13   30    2 o   42.642   16.780   0.1000   0.1687   0.0040   0.2356   0.2011   0.2417   43.032   18.598   53.717   20.362 -10.68544 27.57691 
1 1 1   13   30    3 o   35.670   13.422   0.0816   0.1046   0.1311   0.1533   0.0386   0.1430   43.674   16.288   36.202   15.005 7.471478 22.14619 
1 1 1   13   30    4 o  132.099   8.6834   1.4338   0.1833   1.6256   0.2651   1.2581   0.2537  139.359   11.953  121.955   13.156 17.40437 17.77486 
1 1 1   13   30    5 o   80.759   8.2934   0.5393   0.1061   0.5647   0.1486   0.5129   0.1515   81.581   11.670   77.334   12.627 4.246689 17.19405 
1 1 1   13   30    6 o   40.913   14.239   0.1330   0.1148   0.0251   0.1611   0.2440   0.1635   36.736   15.618   52.729   16.979 -15.99329 23.06973 
1 1 1   13   30    7 o  103.803   35.116   1.4216   0.6966   1.4216   0.6966   0.0000   0.0000  103.803   35.116  ?   ?  0.000000 35.11563 
1 1 1   13   31    0 o   86.321   23.365   0.7953   0.2801   0.7953   0.2801   0.7953   0.2801   86.321   23.365   86.321   23.365 0.000000 0.000000 
1 1 1   13   31    1 o   96.315   12.525   0.7823   0.1893   0.9621   0.2705   0.6097   0.2650  105.291   16.529   82.012   20.230 23.27989 26.12443 
1 1 1   13   31    2 o   56.912   17.333   0.2819   0.1728   0.6345   0.2592  -0.0002   0.2318   83.786   19.598   42.420   18.392 41.36609 26.87638 
1 1 1   13   31    3 o   95.628   8.9989   0.7555   0.1367   0.7374   0.1823   0.7787   0.2065   93.316   12.466   95.373   13.884 -2.056648 18.65919 
1 1 1   13   31    4 o   94.031   11.109   0.7434   0.1646   0.8242   0.2369   0.6679   0.2289   97.065   15.723   86.571   17.064 10.49377 23.20320 
1 1 1   13   31    5 o   63.231   11.882   0.3452   0.1163   0.3817   0.1501   0.2903   0.1840   65.595   14.615   57.002   17.974 8.593891 23.16583 
1 1 1   13   32    0 o   33.192   21.475   0.0753   0.2695   0.0753   0.2695   0.0753   0.2695   33.192   21.475   33.192   21.475 0.000000 0.000000 
1 1 1   13   32    1 o   86.198   16.167   0.6524   0.2157   0.4624   0.2960   0.8678   0.3151   71.117   22.838   97.393   20.767 -26.27548 30.86822 
1 1 1   13   32    2 o   62.637   18.857   0.3515   0.2054   0.3880   0.3039   0.3208   0.2786   66.388   23.168   61.779   22.125 4.609028 32.03550 
1 1 1   13   32    3 o   58.138   16.272   0.3011   0.1580   0.0645   0.2342   0.4990   0.2141   45.157   18.995   74.066   18.136 -28.90858 26.26230 
1 1 1   14    1    0 o  745.860   5.6958   44.720   0.6826   44.720   0.6826   44.720   0.6826  745.860   5.6958  745.860   5.6958 0.000000 0.000000 
1 1 1   14    1    1 o  457.611   4.1565   16.830   0.3057   16.936   0.4340   16.726   0.4305  458.984   5.8846  456.129   5.8734 2.855469 8.314142 
1 1 1   14    1    2 o  503.736   3.5809   20.393   0.2899   20.468   0.4095   20.318   0.4104  504.602   5.0502  502.747   5.0795 1.854736 7.162787 
1 1 1   14    1    3 o  520.326   4.1470   21.761   0.3468   21.845   0.4908   21.679   0.4900  521.226   5.8595  519.241   5.8720 1.985168 8.295452 
1 1 1   14    1    4 o  410.387   3.6616   13.536   0.2415   13.588   0.3410   13.484   0.3420  411.111   5.1623  409.538   5.1960 1.573944 7.324457 
1 1 1   14    1    5 o  273.290   3.8127   6.0029   0.1674   5.8157   0.2336   6.2008   0.2402  268.953   5.4041  277.716   5.3815 -8.762970 7.626548 
1 1 1   14    1    6 o  549.521   4.2570   24.272   0.3759   24.421   0.5255   24.116   0.5379  551.109   5.9341  547.643   6.1126 3.466003 8.519243 
1 1 1   14    1    7 o  461.970   4.6634   17.155   0.3462   17.525   0.4923   16.794   0.4869  466.821   6.5628  456.972   6.6308 9.849396 9.329435 
1 1 1   14    1    8 o  468.736   4.3117   17.661   0.3248   17.492   0.4556   17.836   0.4631  466.386   6.0787  470.956   6.1194 -4.570465 8.625442 
1 1 1   14    1    9 o  173.654   5.5388   2.4250   0.1546   2.7183   0.2266   2.1699   0.2113  183.788   7.6738  164.194   8.0097 19.59389 11.09242 
1 1 1   14    1   10 o  514.630   4.7909   21.297   0.3962   20.752   0.5552   21.864   0.5656  507.782   6.8042  521.217   6.7524 -13.43488 9.586036 
1 1 1   14    1   11 o  242.961   5.5327   4.7506   0.2160   4.6335   0.3083   4.8635   0.3027  239.739   8.0029  245.650   7.6691 -5.911240 11.08433 
1 1 1   14    1   12 o   47.260   14.835   0.1813   0.1255   0.0841   0.1713   0.2937   0.1843   42.563   16.859   59.320   17.862 -16.75639 24.56126 
1 1 1   14    1   13 o  175.357   7.0487   2.4903   0.1986   2.2515   0.2726   2.7609   0.2901  165.698   10.287  183.692   9.8625 -17.99390 14.25079 
1 1 1   14    1   14 o  210.033   7.3298   3.6010   0.2474   3.4401   0.3452   3.7708   0.3547  203.306   10.603  213.276   10.350 -9.970093 14.81711 
1 1 1   14    1   15 o   39.704   15.356   0.1148   0.1393   0.3317   0.2082  -0.0613   0.1875   57.794   19.194   34.018   15.510 23.77651 24.67704 
1 1 1   14    1   16 o   77.734   13.141   0.5927   0.1583   0.7327   0.2227   0.4498   0.2250   80.954   17.622   59.127   19.958 21.82700 26.62441 
1 1 1   14    1   17 o   42.010   16.212   0.2584   0.1550   0.2203   0.2266   0.2919   0.2126   37.842   17.174   41.145   17.726 -3.302795 24.68073 
1 1 1   14    1   18 o   27.042   12.786   0.0584   0.1467   0.0578   0.2126   0.0589   0.2026   28.113   13.789   28.010   13.680 0.1033993 19.42332 
1 1 1   14    1   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2    0 o  185.386   5.2793   2.7689   0.1570   2.7689   0.1570   2.7689   0.1570  185.386   5.2793  185.386   5.2793 0.000000 0.000000 
1 1 1   14    2    1 o  262.847   3.8798   5.5527   0.1639   5.6030   0.2266   5.4976   0.2373  264.001   5.3406  261.498   5.6473 2.503021 7.772710 
1 1 1   14    2    2 o  320.663   4.3481   8.2650   0.2241   8.2025   0.3175   8.3269   0.3162  319.387   6.1869  321.804   6.1144 -2.416260 8.698498 
1 1 1   14    2    3 o  511.776   3.6575   21.051   0.3008   21.357   0.4260   20.746   0.4248  515.412   5.1430  507.990   5.2040 7.422150 7.316587 
1 1 1   14    2    4 o  427.673   3.7872   14.701   0.2603   15.019   0.3607   14.355   0.3759  432.217   5.1936  422.549   5.5362 9.668243 7.591026 
1 1 1   14    2    5 o  149.773   4.2453   1.8031   0.1022   1.6995   0.1442   1.9075   0.1448  145.379   6.1716  154.027   5.8509 -8.647446 8.504221 
1 1 1   14    2    6 o  552.078   4.0722   24.498   0.3613   24.562   0.5080   24.431   0.5139  552.719   5.7197  551.240   5.8009 1.479736 8.146453 
1 1 1   14    2    7 o  395.424   4.1995   12.568   0.2669   12.512   0.3751   12.625   0.3798  394.479   5.9166  396.251   5.9638 -1.772003 8.400776 
1 1 1   14    2    8 o  225.218   4.4585   4.0774   0.1614   3.9923   0.2265   4.1651   0.2299  222.805   6.3261  227.578   6.2875 -4.773087 8.919211 
1 1 1   14    2    9 o  791.350   4.3946   50.344   0.5589   49.323   0.7840   51.399   0.7969  783.074   6.2299  799.391   6.2034 -16.31732 8.791668 
1 1 1   14    2   10 o  343.149   4.9182   9.4697   0.2712   9.3044   0.3775   9.6459   0.3899  339.994   6.9096  346.168   7.0085 -6.173615 9.841844 
1 1 1   14    2   11 o  288.247   5.4152   6.6867   0.2508   6.6427   0.3564   6.7299   0.3531  287.059   7.7250  288.952   7.6052 -1.892853 10.84037 
1 1 1   14    2   12 o  147.509   7.5189   1.7619   0.1776   1.3639   0.2378   2.2648   0.2673  128.989   11.594  166.830   10.015 -37.84065 15.32101 
1 1 1   14    2   13 o   96.998   10.133   0.7770   0.1556   0.7011   0.2209   0.8518   0.2193   90.367   15.785  100.453   13.961 -10.08581 21.07277 
1 1 1   14    2   14 o  150.515   8.8102   1.8705   0.2122   1.8091   0.2844   1.9476   0.3186  146.225   12.216  151.095   13.255 -4.870285 18.02537 
1 1 1   14    2   15 o  103.603   9.6996   0.9193   0.1596   0.8070   0.2332   1.0182   0.2189   92.077   16.363  106.528   13.059 -14.45040 20.93528 
1 1 1   14    2   16 o   55.931   15.663   0.3428   0.1464   0.4098   0.2074   0.2763   0.2067   56.768   19.159   47.706   18.631 9.061600 26.72424 
1 1 1   14    2   17 o   41.438   15.583   0.2428   0.1409   0.3093   0.2016   0.1792   0.1971   42.076   17.656   36.113   16.238 5.962551 23.98718 
1 1 1   14    2   18 o   27.303   12.826   0.0712   0.1434  -0.1439   0.2073   0.2686   0.1986   24.240   12.167   33.808   15.614 -9.568140 19.79432 
1 1 1   14    3    0 o  223.573   6.3151   4.0277   0.2265   4.0277   0.2265   4.0277   0.2265  223.573   6.3151  223.573   6.3151 0.000000 0.000000 
1 1 1   14    3    1 o  413.658   4.5048   13.754   0.2995   13.963   0.4419   13.577   0.4072  416.695   6.5997  410.909   6.1663 5.785156 9.032138 
1 1 1   14    3    2 o  656.925   3.8859   34.685   0.4102   34.502   0.5788   34.870   0.5815  655.086   5.4983  658.575   5.4944 -3.489746 7.773037 
1 1 1   14    3    3 o  124.655   4.2020   1.2490   0.0842   1.2317   0.1180   1.2669   0.1202  123.770   5.9306  125.523   5.9565 -1.752998 8.405463 
1 1 1   14    3    4 o  204.156   3.9126   3.3499   0.1284   3.2913   0.1803   3.4103   0.1828  202.330   5.5441  205.957   5.5241 -3.627350 7.826435 
1 1 1   14    3    5 o  525.927   3.9001   22.231   0.3296   22.388   0.4761   22.086   0.4568  527.706   5.6145  524.138   5.4232 3.567261 7.806001 
1 1 1   14    3    6 o  604.099   4.1298   29.332   0.4009   29.530   0.5659   29.132   0.5681  606.041   5.8107  601.941   5.8725 4.100159 8.261436 
1 1 1   14    3    7 o  373.130   4.7489   11.192   0.2847   11.068   0.3933   11.327   0.4128  370.994   6.5965  375.297   6.8452 -4.302734 9.506331 
1 1 1   14    3    8 o  516.154   4.3800   21.416   0.3633   21.330   0.5393   21.486   0.4916  514.994   6.5163  516.914   5.9179 -1.919678 8.802504 
1 1 1   14    3    9 o  294.692   5.2580   6.9832   0.2490   6.9370   0.3789   7.0184   0.3304  293.563   8.0311  295.346   6.9608 -1.782990 10.62784 
1 1 1   14    3   10 o  130.607   6.6232   1.3765   0.1386   1.4485   0.1936   1.3009   0.1983  133.750   9.0631  126.630   9.8233 7.119438 13.36554 
1 1 1   14    3   11 o  136.385   7.5441   1.5040   0.1647   1.4669   0.2487   1.5331   0.2198  134.094   11.657  137.370   10.027 -3.275375 15.37613 
1 1 1   14    3   12 o   72.978   12.723   0.4468   0.1438   0.3085   0.1909   0.6282   0.2186   60.576   18.166   85.943   16.429 -25.36692 24.49278 
1 1 1   14    3   13 o   43.431   14.568   0.1497   0.1199   0.0669   0.1627   0.2483   0.1774   40.122   16.243   54.533   17.698 -14.41029 24.02207 
1 1 1   14    3   14 o   48.743   16.711   0.1996   0.1578   0.2652   0.2094   0.1133   0.2401   55.363   19.234   47.530   19.546 7.832977 27.42270 
1 1 1   14    3   15 o   26.682   12.219  -0.0559   0.1181  -0.1827   0.1632   0.0834   0.1711   27.105   13.001   39.215   16.347 -12.10969 20.88666 
1 1 1   14    3   16 o   22.496   10.904  -0.1450   0.1222  -0.2284   0.1684  -0.0521   0.1777   24.880   12.217   30.654   14.361 -5.773705 18.85482 
1 1 1   14    3   17 o   59.999   14.875   0.4509   0.1427   0.3529   0.2022   0.5482   0.2015   43.994   17.997   57.143   18.876 -13.14939 26.08063 
1 1 1   14    3   18 o   43.712   16.196   0.3745   0.1511   0.1636   0.2105   0.5986   0.2170   30.069   14.510   46.325   18.760 -16.25542 23.71668 
1 1 1   14    4    0 o  137.005   5.8154   1.5169   0.1275   1.5169   0.1275   1.5169   0.1275  137.005   5.8154  137.005   5.8154 0.000000 0.000000 
1 1 1   14    4    1 o  448.839   3.6345   16.191   0.2621   16.139   0.3699   16.243   0.3715  448.066   5.1378  449.503   5.1434 -1.436523 7.269901 
1 1 1   14    4    2 f  529.859   3.8762   22.565   0.3300   21.982   0.4611   23.177   0.4726  522.895   5.4878  536.922   5.4772 -14.02722 7.753470 
1 1 1   14    4    3 o  325.611   3.7366   8.5211   0.1955   8.4861   0.2747   8.5570   0.2784  324.900   5.2606  326.254   5.3099 -1.354004 7.474546 
1 1 1   14    4    4 o   62.471   6.4583   0.3172   0.0639   0.2868   0.0884   0.3504   0.0925   58.931   9.6669   65.371   9.0484 -6.440697 13.24093 
1 1 1   14    4    5 o  1018.44   4.4164   83.370   0.7228   82.437   0.9847   84.460   1.0644  1012.57   6.0514  1024.88   6.4627 -12.30377 8.853524 
1 1 1   14    4    6 o   49.538   9.1626   0.2038   0.0703   0.1509   0.0981   0.2595   0.1007   43.151   13.040   55.726   11.619 -12.57493 17.46598 
1 1 1   14    4    7 o  243.032   4.6067   4.7477   0.1799   4.6666   0.2517   4.8325   0.2572  240.896   6.5031  245.140   6.5293 -4.244537 9.215338 
1 1 1   14    4    8 o  420.301   4.5996   14.201   0.3107   14.190   0.4420   14.211   0.4367  420.035   6.5490  420.360   6.4647 -0.3247070 9.202243 
1 1 1   14    4    9 o  417.650   4.4047   14.023   0.2956   13.683   0.4142   14.377   0.4221  412.430   6.2494  422.763   6.2127 -10.33377 8.812052 
1 1 1   14    4   10 f   62.791   11.606   0.3286   0.1128   0.3139   0.1511   0.3470   0.1695   61.035   15.406   64.153   16.384 -3.118622 22.48947 
1 1 1   14    4   11 o   65.497   12.817   0.3600   0.1301   0.3969   0.1893   0.3270   0.1791   68.340   17.237   62.281   17.282 6.059582 24.40883 
1 1 1   14    4   12 o  140.082   7.1966   1.5896   0.1615   1.7292   0.2304   1.4549   0.2263  145.605   9.9054  133.339   10.651 12.26550 14.54537 
1 1 1   14    4   13 o  101.685   9.5137   0.8526   0.1537   0.9885   0.2101   0.6963   0.2253  108.700   12.242   89.603   16.243 19.09673 20.33944 
1 1 1   14    4   14 o   29.643   13.386  -0.0545   0.1356  -0.1772   0.1877   0.0795   0.1962   30.770   14.523   42.562   17.605 -11.79215 22.82174 
1 1 1   14    4   15 o   69.151   13.110   0.4414   0.1403   0.6789   0.2005   0.2134   0.1965   84.253   15.379   48.062   18.324 36.19097 23.92241 
1 1 1   14    4   16 o   67.492   13.581   0.4689   0.1422   0.5931   0.2068   0.3575   0.1958   69.604   18.263   52.243   18.565 17.36132 26.04212 
1 1 1   14    4   17 o   24.643   11.830  -0.0617   0.1357   0.1842   0.1996  -0.2732   0.1852   35.761   16.185   23.216   11.631 12.54434 19.93109 
1 1 1   14    4   18 o   29.236   13.615   0.1343   0.1558   0.2647   0.2338   0.0302   0.2089   31.756   15.316   26.797   13.244 4.958641 20.24785 
1 1 1   14    5    0 o  314.092   5.8456   7.9380   0.2948   7.9380   0.2948   7.9380   0.2948  314.092   5.8456  314.092   5.8456 0.000000 0.000000 
1 1 1   14    5    1 o  586.637   3.8003   27.659   0.3583   27.660   0.4935   27.657   0.5210  586.584   5.2349  586.536   5.5272 0.4736328E-01 7.612802 
1 1 1   14    5    2 o  202.660   4.1363   3.3010   0.1347   3.4715   0.1920   3.1358   0.1891  207.797   5.7495  197.488   5.9572 10.30847 8.279172 
1 1 1   14    5    3 o  105.057   4.9516   0.8872   0.0836   0.8737   0.1175   0.9010   0.1190  103.994   7.0724  105.612   7.0503 -1.617432 9.986268 
1 1 1   14    5    4 o  264.839   3.8942   5.6371   0.1657   5.6064   0.2333   5.6685   0.2355  264.081   5.4972  265.541   5.5188 -1.459656 7.789478 
1 1 1   14    5    5 o  259.220   4.1836   5.4007   0.1743   5.3379   0.2442   5.4659   0.2487  257.670   5.8986  260.740   5.9365 -3.069977 8.368720 
1 1 1   14    5    6 o  277.767   4.1075   6.2012   0.1833   6.0930   0.2581   6.3114   0.2605  275.293   5.8332  280.184   5.7867 -4.891541 8.216532 
1 1 1   14    5    7 o  358.904   4.1437   10.353   0.2390   10.129   0.3357   10.585   0.3403  354.924   5.8852  362.829   5.8373 -7.905334 8.289076 
1 1 1   14    5    8 o  665.145   4.5570   35.565   0.4871   35.635   0.6711   35.487   0.7081  665.656   6.2737  664.232   6.6335 1.423401 9.130314 
1 1 1   14    5    9 o  223.908   5.1045   4.0315   0.1837   3.8964   0.2543   4.1788   0.2655  220.038   7.1928  227.869   7.2511 -7.831009 10.21347 
1 1 1   14    5   10 o   75.830   9.7278   0.4714   0.1158   0.3823   0.1600   0.5695   0.1678   67.333   15.153   82.909   13.026 -15.57657 19.98249 
1 1 1   14    5   11 o   97.145   8.9033   0.7686   0.1374   0.8685   0.1962   0.6724   0.1926  102.769   12.114   89.913   13.766 12.85600 18.33764 
1 1 1   14    5   12 o  208.599   6.0706   3.5115   0.2035   3.6362   0.2859   3.3836   0.2897  211.848   8.3985  204.269   8.8253 7.578369 12.18279 
1 1 1   14    5   13 o  201.066   6.6409   3.2789   0.2146   3.3041   0.2962   3.2511   0.3112  200.989   9.1712  199.152   9.7254 1.836197 13.36762 
1 1 1   14    5   14 o   61.858   14.111   0.3429   0.1372   0.3551   0.1928   0.3304   0.1952   61.635   18.204   59.607   18.471 2.028061 25.93402 
1 1 1   14    5   15 o   49.424   15.595   0.2401   0.1385   0.0701   0.2013   0.3927   0.1907   39.715   17.179   61.078   18.124 -21.36258 24.97244 
1 1 1   14    5   16 o   77.536   12.421   0.6006   0.1495   0.7122   0.2132   0.4925   0.2098   77.188   17.583   60.277   19.214 16.91136 26.04493 
1 1 1   14    5   17 o   34.358   14.591   0.1517   0.1403   0.2304   0.2032   0.0799   0.1940   37.307   16.651   31.733   14.911 5.573717 22.35168 
1 1 1   14    5   18 o   25.832   12.368   0.0498   0.1462   0.0266   0.2130   0.0704   0.2011   26.414   13.111   27.130   13.327 -0.7153130 18.69534 
1 1 1   14    6    0 o  607.817   5.9119   29.704   0.5773   29.704   0.5773   29.704   0.5773  607.817   5.9119  607.817   5.9119 0.000000 0.000000 
1 1 1   14    6    1 o  511.972   3.9214   21.066   0.3226   21.074   0.4551   21.058   0.4575  512.000   5.5309  511.813   5.5619 0.1875305 7.843859 
1 1 1   14    6    2 o  121.177   4.4751   1.1802   0.0871   1.2676   0.1239   1.0947   0.1226  125.562   6.1402  116.497   6.5753 9.065308 8.996471 
1 1 1   14    6    3 o  222.250   4.1549   3.9700   0.1484   3.8141   0.2075   4.1330   0.2123  217.812   5.9291  226.737   5.8258 -8.924850 8.312249 
1 1 1   14    6    4 o  195.927   4.3046   3.0853   0.1355   2.9101   0.1876   3.2764   0.1960  190.254   6.1369  201.875   6.0414 -11.62097 8.611606 
1 1 1   14    6    5 o  464.100   4.0061   17.311   0.2988   17.681   0.4168   16.920   0.4285  468.978   5.5305  458.762   5.8123 10.21533 8.023090 
1 1 1   14    6    6 o  415.809   4.5885   13.897   0.3066   13.679   0.4313   14.120   0.4360  412.454   6.5068  419.057   6.4740 -6.602722 9.178834 
1 1 1   14    6    7 o  868.215   4.2712   60.589   0.5959   60.308   0.8387   60.875   0.8470  866.047   6.0260  870.105   6.0572 -4.057556 8.544153 
1 1 1   14    6    8 o  352.784   4.4753   10.005   0.2537   10.119   0.3512   9.8805   0.3670  354.710   6.1609  350.489   6.5151 4.221252 8.966782 
1 1 1   14    6    9 o  202.159   5.0975   3.2865   0.1656   3.2798   0.2340   3.2932   0.2344  201.870   7.2145  202.280   7.2096 -0.4101105 10.19935 
1 1 1   14    6   10 o  165.586   5.9836   2.2067   0.1592   2.1082   0.2232   2.3088   0.2272  161.475   8.6334  169.238   8.3532 -7.763046 12.01298 
1 1 1   14    6   11 o  248.755   5.9004   4.9848   0.2359   5.0795   0.3389   4.8957   0.3285  250.775   8.4097  246.213   8.3017 4.562622 11.81696 
1 1 1   14    6   12 o  152.443   7.2276   1.8800   0.1771   2.1065   0.2554   1.6705   0.2457  160.584   9.9469  142.718   10.791 17.86647 14.67613 
1 1 1   14    6   13 o   67.994   13.000   0.3975   0.1369   0.3739   0.1922   0.4219   0.1950   64.767   17.878   68.755   17.579 -3.987885 25.07255 
1 1 1   14    6   14 o   82.362   11.492   0.5851   0.1480   0.6878   0.2087   0.4815   0.2098   87.183   15.465   71.140   18.257 16.04277 23.92714 
1 1 1   14    6   15 o   81.020   11.573   0.5956   0.1464   0.9023   0.2198   0.3511   0.1962   96.999   14.552   56.820   18.624 40.17862 23.63498 
1 1 1   14    6   16 o   56.580   15.744   0.3744   0.1484   0.2639   0.2120   0.4807   0.2078   44.275   18.303   58.676   19.161 -14.40095 26.49846 
1 1 1   14    6   17 o   29.144   13.561   0.0411   0.1541   0.1188   0.2296  -0.0226   0.2079   33.291   15.815   29.186   14.164 4.105536 21.23044 
1 1 1   14    6   18 o   30.962   13.918   0.1914   0.1447   0.0529   0.1978   0.3507   0.2122   26.264   12.963   33.558   15.713 -7.294268 20.37011 
1 1 1   14    7    0 o  380.699   5.2740   11.655   0.3225   11.655   0.3225   11.655   0.3225  380.699   5.2740  380.699   5.2740 0.000000 0.000000 
1 1 1   14    7    1 o  285.638   4.0051   6.5573   0.1838   6.5066   0.2597   6.6082   0.2603  284.497   5.6798  286.711   5.6497 -2.213226 8.011209 
1 1 1   14    7    2 o   86.572   5.6987   0.6051   0.0788   0.6948   0.1116   0.5158   0.1114   92.641   7.5633   79.584   8.8584 13.05674 11.64799 
1 1 1   14    7    3 o  494.213   3.9835   19.630   0.3164   19.643   0.4440   19.616   0.4509  494.322   5.5888  493.979   5.6807 0.3422546 7.969017 
1 1 1   14    7    4 o  458.788   4.0327   16.917   0.2973   16.902   0.4175   16.932   0.4235  458.528   5.6654  458.940   5.7429 -0.4118042 8.067052 
1 1 1   14    7    5 o  182.528   4.3901   2.6778   0.1288   2.4928   0.1799   2.8723   0.1844  176.081   6.3565  189.015   6.0722 -12.93370 8.790756 
1 1 1   14    7    6 o  292.970   4.4229   6.8989   0.2082   6.7635   0.2892   7.0446   0.3001  290.035   6.2041  295.996   6.3094 -5.961487 8.848634 
1 1 1   14    7    7 o  403.073   4.6768   13.060   0.3029   12.984   0.4214   13.142   0.4358  401.807   6.5256  404.239   6.7090 -2.432068 9.359225 
1 1 1   14    7    8 o  130.156   5.6863   1.3623   0.1189   1.5804   0.1724   1.1643   0.1643  139.932   7.6969  119.957   8.5786 19.97497 11.52543 
1 1 1   14    7    9 o  256.415   5.1326   5.2876   0.2115   5.2548   0.2953   5.3221   0.3030  255.507   7.1926  257.130   7.3333 -1.622772 10.27186 
1 1 1   14    7   10 o  291.500   5.3706   6.8374   0.2516   6.7058   0.3594   6.9637   0.3522  288.455   7.7542  293.984   7.4560 -5.528442 10.75729 
1 1 1   14    7   11 o  124.231   7.9757   1.2516   0.1584   1.2546   0.2207   1.2484   0.2275  123.827   11.211  123.437   11.603 0.3897247 16.13448 
1 1 1   14    7   12 o  139.508   7.7219   1.5820   0.1724   1.4005   0.2464   1.7562   0.2414  130.181   11.912  146.367   10.329 -16.18582 15.76627 
1 1 1   14    7   13 o  216.246   6.6034   3.7990   0.2295   3.6754   0.3204   3.9293   0.3288  211.495   9.4267  218.716   9.3554 -7.220917 13.28105 
1 1 1   14    7   14 o   82.215   11.222   0.5844   0.1444   0.5369   0.2137   0.6243   0.1959   74.869   17.987   82.677   15.306 -7.807594 23.61724 
1 1 1   14    7   15 o   49.849   16.227   0.2571   0.1491   0.1829   0.2166   0.3239   0.2055   45.013   18.546   53.759   19.027 -8.745689 26.56988 
1 1 1   14    7   16 o   48.290   16.580   0.2967   0.1553   0.3835   0.2274   0.2207   0.2127   49.661   19.500   41.490   17.800 8.170666 26.40267 
1 1 1   14    7   17 f   31.611   14.054   0.1065   0.1433  -0.1230   0.2006   0.3459   0.2048   26.556   13.097   42.205   17.759 -15.64912 22.06586 
1 1 1   14    7   18 o   29.875   15.213   0.5490   0.4042   0.6969   0.7780   0.4943   0.4730   28.022   14.549   28.772   14.780 -0.7503452 20.73910 
1 1 1   14    8    0 o  1298.20   6.0762  135.470   1.2676  135.470   1.2676  135.470   1.2676  1298.20   6.0762  1298.20   6.0762 0.000000 0.000000 
1 1 1   14    8    1 o  818.699   4.1066   53.869   0.5403   53.905   0.7646   53.832   0.7636  818.875   5.8103  818.325   5.8064 0.5493774 8.214265 
1 1 1   14    8    2 o  637.238   4.2439   32.636   0.4346   32.153   0.6066   33.145   0.6230  632.427   5.9683  642.106   6.0374 -9.678040 8.489429 
1 1 1   14    8    3 o  987.823   4.2631   78.425   0.6767   77.669   0.9469   79.214   0.9675  982.927   5.9947  992.648   6.0653 -9.721741 8.527921 
1 1 1   14    8    4 o  223.101   4.3210   4.0004   0.1549   3.8648   0.2172   4.1407   0.2210  219.255   6.1658  226.949   6.0589 -7.693802 8.644564 
1 1 1   14    8    5 o  131.853   5.3802   1.3975   0.1140   1.3829   0.1651   1.4109   0.1576  130.890   7.8844  132.243   7.4477 -1.352264 10.84582 
1 1 1   14    8    6 o  154.606   5.2334   1.9215   0.1300   1.9529   0.1806   1.8878   0.1874  155.828   7.2113  153.201   7.6108 2.627121 10.48460 
1 1 1   14    8    7 o  486.947   4.7244   19.061   0.3697   18.626   0.5192   19.509   0.5266  481.241   6.7131  492.515   6.6530 -11.27377 9.451334 
1 1 1   14    8    8 o   66.444   9.2162   0.3623   0.0958   0.6087   0.1360   0.1199   0.1349   86.348   9.9830   42.423   15.368 43.92449 18.32561 
1 1 1   14    8    9 o  518.688   4.9374   21.636   0.4115   21.035   0.5979   22.179   0.5674  511.153   7.2783  524.943   6.7258 -13.79041 9.910139 
1 1 1   14    8   10 o  373.398   4.9630   11.218   0.2978   10.979   0.4172   11.466   0.4252  369.143   7.0337  377.251   7.0134 -8.107269 9.932826 
1 1 1   14    8   11 o  235.694   5.7338   4.4772   0.2172   4.6127   0.3050   4.3377   0.3093  238.900   7.9440  231.606   8.3109 7.294327 11.49694 
1 1 1   14    8   12 o  164.812   6.8792   2.1991   0.1822   2.0546   0.2542   2.3519   0.2613  158.326   10.042  169.567   9.6286 -11.24078 13.91260 
1 1 1   14    8   13 o   67.918   13.379   0.4011   0.1408   0.2129   0.1967   0.5992   0.2018   51.672   18.579   82.355   15.821 -30.68316 24.40259 
1 1 1   14    8   14 o  121.877   8.1262   1.2408   0.1582   1.0855   0.2185   1.4119   0.2295  111.177   12.444  127.858   11.284 -16.68034 16.79825 
1 1 1   14    8   15 o   42.310   15.659   0.1745   0.1412  -0.0443   0.2008   0.3885   0.1986   33.746   15.625   58.036   18.715 -24.28960 24.38074 
1 1 1   14    8   16 o   51.801   15.572   0.3250   0.1401   0.2264   0.1972   0.4254   0.1991   41.407   17.425   53.923   18.755 -12.51624 25.60080 
1 1 1   14    8   17 o   24.038   11.632  -0.0736   0.1376   0.0531   0.1949  -0.1996   0.1944   30.408   14.482   24.634   12.276 5.773684 18.98473 
1 1 1   14    9    0 o  343.553   5.8207   9.4945   0.3211   9.4945   0.3211   9.4945   0.3211  343.553   5.8207  343.553   5.8207 0.000000 0.000000 
1 1 1   14    9    1 o  715.951   4.0159   41.195   0.4620   41.989   0.6598   40.430   0.6473  722.744   5.6805  709.198   5.6795 13.54633 8.032701 
1 1 1   14    9    2 o  613.737   3.9540   30.272   0.3900   30.009   0.5634   30.514   0.5404  610.991   5.7378  616.129   5.4576 -5.138489 7.918841 
1 1 1   14    9    3 o  207.465   4.4330   3.4593   0.1478   3.4049   0.2011   3.5232   0.2180  205.803   6.0792  209.341   6.4802 -3.537903 8.885380 
1 1 1   14    9    4 o  152.673   5.0935   1.8736   0.1250   1.7762   0.1769   1.9705   0.1765  148.623   7.4082  156.545   7.0170 -7.921738 10.20394 
1 1 1   14    9    5 o   93.598   5.9625   0.7072   0.0892   0.6941   0.1228   0.7218   0.1298   92.515   8.3512   94.325   8.6605 -1.809494 12.03114 
1 1 1   14    9    6 o  340.805   4.8921   9.3365   0.2679   9.0808   0.3731   9.6088   0.3850  336.031   6.9094  345.662   6.9307 -9.630768 9.786426 
1 1 1   14    9    7 o  342.379   4.8649   9.4238   0.2677   9.3538   0.3774   9.4947   0.3797  341.013   6.8866  343.574   6.8771 -2.560425 9.732374 
1 1 1   14    9    8 o  176.832   5.5687   2.5147   0.1582   2.6157   0.2251   2.4160   0.2226  180.271   7.7687  173.242   7.9941 7.028488 11.14707 
1 1 1   14    9    9 o  626.488   4.6216   31.563   0.4653   31.244   0.6532   31.893   0.6630  623.038   6.5239  629.474   6.5538 -6.435852 9.247343 
1 1 1   14    9   10 o  382.431   5.4590   11.773   0.3355   12.043   0.4716   11.497   0.4774  386.447   7.5938  377.542   7.8683 8.905273 10.93508 
1 1 1   14    9   11 o  177.204   6.2744   2.5335   0.1787   2.4319   0.2513   2.6375   0.2541  172.992   9.0712  180.450   8.7623 -7.457367 12.61204 
1 1 1   14    9   12 o  178.123   6.7716   2.5702   0.1938   2.2549   0.2649   2.9336   0.2844  165.766   9.9908  189.607   9.3333 -23.84103 13.67204 
1 1 1   14    9   13 o   85.597   10.449   0.6170   0.1407   0.6777   0.2048   0.5626   0.1938   87.759   15.062   79.490   15.726 8.268707 21.77551 
1 1 1   14    9   14 o   32.198   13.664   0.0291   0.1229  -0.0660   0.1747   0.1222   0.1729   32.542   14.889   42.046   16.844 -9.504074 22.48105 
1 1 1   14    9   15 o   62.044   14.496   0.3922   0.1419   0.3292   0.2002   0.4557   0.2012   52.647   18.766   62.272   18.646 -9.624352 26.45447 
1 1 1   14    9   16 o   32.232   13.957   0.0800   0.1332   0.1338   0.1912   0.0294   0.1856   36.576   16.250   32.233   14.960 4.342411 22.08699 
1 1 1   14    9   17 o   48.712   15.914   0.3572   0.1433   0.3734   0.2026   0.3409   0.2028   42.585   17.772   40.896   17.459 1.689453 24.91287 
1 1 1   14   10    0 o  379.968   5.3697   11.610   0.3277   11.610   0.3277   11.610   0.3277  379.968   5.3697  379.968   5.3697 0.000000 0.000000 
1 1 1   14   10    1 o  286.099   3.8751   6.5781   0.1782   6.8492   0.2541   6.3161   0.2498  291.908   5.4179  280.316   5.5459 11.59155 7.753076 
1 1 1   14   10    2 o  277.724   4.2980   6.1989   0.1918   5.9425   0.2711   6.4561   0.2715  271.885   6.2040  283.395   5.9614 -11.51050 8.603910 
1 1 1   14   10    3 o  342.914   4.9756   9.4515   0.2742   9.6677   0.3904   9.2411   0.3852  346.755   7.0056  339.016   7.0704 7.738800 9.953351 
1 1 1   14   10    4 o  173.617   5.0041   2.4229   0.1396   2.3573   0.1955   2.4911   0.1994  171.218   7.1071  176.013   7.0497 -4.794479 10.01039 
1 1 1   14   10    5 o  324.145   4.2316   8.4448   0.2204   8.5508   0.3120   8.3391   0.3114  326.125   5.9532  322.062   6.0177 4.063293 8.464846 
1 1 1   14   10    6 o  137.982   5.7931   1.5308   0.1285   1.6091   0.1792   1.4479   0.1843  141.205   7.9274  133.868   8.6114 7.337219 11.70473 
1 1 1   14   10    7 o  504.897   5.0612   20.495   0.4107   20.539   0.5786   20.451   0.5830  505.282   7.1253  504.193   7.1950 1.088409 10.12608 
1 1 1   14   10    8 o  276.565   5.3570   6.1513   0.2381   6.3386   0.3385   5.9680   0.3349  280.620   7.5063  272.284   7.6547 8.336639 10.72098 
1 1 1   14   10    9 o  530.486   4.9449   22.636   0.4215   22.310   0.5959   22.963   0.5964  526.351   7.0448  534.014   6.9502 -7.663635 9.896121 
1 1 1   14   10   10 o  316.109   5.6125   8.0470   0.2851   7.6278   0.3940   8.5077   0.4130  307.412   7.9760  324.668   7.9167 -17.25610 11.23796 
1 1 1   14   10   11 o  128.758   7.7956   1.3465   0.1605   1.3158   0.2278   1.3768   0.2263  126.525   11.325  129.532   10.973 -3.007156 15.76882 
1 1 1   14   10   12 o   47.637   14.751   0.1909   0.1245   0.1348   0.1772   0.2456   0.1751   45.728   17.408   54.105   17.583 -8.376652 24.74308 
1 1 1   14   10   13 o   34.048   13.939   0.0467   0.1214  -0.0682   0.1703   0.1656   0.1732   32.950   14.928   46.599   17.323 -13.64862 22.86782 
1 1 1   14   10   14 o   27.236   12.416  -0.0492   0.1201  -0.1829   0.1691   0.0870   0.1707   27.690   13.269   39.340   16.356 -11.65051 21.06151 
1 1 1   14   10   15 o   35.824   14.365   0.1072   0.1259   0.0431   0.1814   0.1667   0.1748   35.116   15.699   41.311   16.798 -6.195545 22.99219 
1 1 1   14   10   16 o   50.361   15.859   0.3202   0.1433   0.3440   0.2079   0.2988   0.1977   46.870   18.569   44.710   17.975 2.159645 25.84354 
1 1 1   14   10   17 o   57.355   16.969   0.5194   0.1674   0.4675   0.2532   0.5596   0.2231   41.684   18.597   49.358   19.334 -7.673985 26.82679 
1 1 1   14   11    0 o  124.195   6.8113   1.2510   0.1350   1.2510   0.1350   1.2510   0.1350  124.195   6.8113  124.195   6.8113 0.000000 0.000000 
1 1 1   14   11    1 o  518.898   3.8232   21.639   0.3188   21.616   0.4499   21.661   0.4518  518.582   5.3985  519.119   5.4163 -0.5377808 7.647249 
1 1 1   14   11    2 o  332.670   4.4852   8.8946   0.2398   9.1772   0.3386   8.6102   0.3396  337.872   6.2356  327.261   6.4578 10.61060 8.977004 
1 1 1   14   11    3 o  432.254   4.7091   15.017   0.3271   14.783   0.4581   15.261   0.4672  428.805   6.6485  435.677   6.6728 -6.872009 9.419647 
1 1 1   14   11    4 o  459.910   4.2970   17.000   0.3176   16.784   0.4465   17.221   0.4518  456.913   6.0816  462.828   6.0740 -5.915680 8.595297 
1 1 1   14   11    5 f  663.747   4.6141   35.412   0.4922   35.611   0.7173   35.235   0.6765  665.474   6.7076  661.976   6.3595 3.497864 9.243081 
1 1 1   14   11    6 o  475.507   4.5280   18.175   0.3460   18.405   0.4892   17.945   0.4894  478.410   6.3630  472.380   6.4475 6.030243 9.058623 
1 1 1   14   11    7 o  293.705   5.2254   6.9361   0.2466   7.0169   0.3490   6.8555   0.3485  295.308   7.3552  291.888   7.4303 3.420288 10.45508 
1 1 1   14   11    8 o  358.592   5.2271   10.342   0.3012   10.257   0.4307   10.423   0.4214  356.933   7.5083  359.839   7.2883 -2.906189 10.46392 
1 1 1   14   11    9 o  257.291   5.2671   5.3266   0.2178   5.3126   0.3066   5.3408   0.3093  256.772   7.4312  257.448   7.4773 -0.6758118 10.54196 
1 1 1   14   11   10 o  140.407   7.3579   1.5954   0.1654   1.6470   0.2413   1.5496   0.2273  142.123   10.643  137.893   10.330 4.230072 14.83238 
1 1 1   14   11   11 o   95.085   10.674   0.7464   0.1603   0.7357   0.2179   0.7590   0.2365   93.199   15.065   94.344   16.185 -1.144646 22.11153 
1 1 1   14   11   12 o   81.986   11.172   0.5646   0.1434   0.5530   0.2036   0.5759   0.2018   79.265   16.523   81.105   16.054 -1.839470 23.03768 
1 1 1   14   11   13 o   54.531   14.598   0.2689   0.1305   0.4013   0.1978   0.1671   0.1736   65.199   18.190   46.367   17.322 18.83246 25.11822 
1 1 1   14   11   14 f   38.586   14.845   0.1176   0.1297   0.3835   0.1856  -0.1361   0.1813   60.816   17.833   30.097   14.226 30.71810 22.81188 
1 1 1   14   11   15 o   35.718   14.625   0.1055   0.1337   0.0552   0.1908   0.1539   0.1873   35.737   16.029   40.345   16.980 -4.607880 23.35069 
1 1 1   14   11   16 o   22.545   11.049  -0.1621   0.1356  -0.0628   0.1984  -0.2492   0.1859   29.709   14.272   24.675   12.247 5.034611 18.80675 
1 1 1   14   11   17 o   29.148   13.426   0.0880   0.1454   0.0004   0.2052   0.1765   0.2061   27.851   13.636   32.434   15.281 -4.583055 20.48075 
1 1 1   14   12    0 o   44.366   13.344   0.1958   0.0829   0.1958   0.0829   0.1958   0.0829   44.366   13.344   44.366   13.344 0.000000 0.000000 
1 1 1   14   12    1 o  572.851   4.1143   26.373   0.3787   25.692   0.5292   27.089   0.5423  565.339   5.8249  580.509   5.8134 -15.17017 8.229488 
1 1 1   14   12    2 o  412.117   4.4129   13.650   0.2923   13.650   0.4175   13.650   0.4092  412.064   6.3049  412.061   6.1803 0.2105713E-02 8.828806 
1 1 1   14   12    3 f  183.038   4.7947   2.6928   0.1410   2.6932   0.2120   2.6925   0.1889  183.013   7.2085  183.003   6.4230 0.1033020E-01 9.654937 
1 1 1   14   12    4 o  532.945   4.4762   22.829   0.3834   22.718   0.5513   22.933   0.5334  531.553   6.4544  534.080   6.2150 -2.526428 8.960247 
1 1 1   14   12    5 o  136.247   5.5317   1.4924   0.1211   1.3943   0.1757   1.5811   0.1671  131.379   8.3676  140.008   7.4559 -8.629166 11.20748 
1 1 1   14   12    6 o  259.960   5.1512   5.4332   0.2152   5.1884   0.2970   5.7034   0.3122  253.962   7.2786  266.268   7.2954 -12.30612 10.30539 
1 1 1   14   12    7 o  179.913   5.9481   2.6034   0.1720   2.5685   0.2441   2.6378   0.2424  178.608   8.5032  181.009   8.3317 -2.401245 11.90466 
1 1 1   14   12    8 o  300.870   5.5190   7.2822   0.2668   7.6096   0.3867   6.9846   0.3687  307.373   7.8288  294.482   7.7907 12.89114 11.04469 
1 1 1   14   12    9 o  149.914   6.6903   1.8106   0.1612   1.8670   0.2278   1.7540   0.2281  151.751   9.3859  147.021   9.7099 4.729935 13.50469 
1 1 1   14   12   10 o  108.095   8.1010   0.9499   0.1397   0.9009   0.1987   0.9978   0.1965  104.507   12.050  110.227   11.249 -5.720726 16.48523 
1 1 1   14   12   11 o  243.512   6.5258   4.7956   0.2554   5.2340   0.3492   4.2918   0.3744  253.807   8.5624  229.312   10.159 24.49489 13.28619 
1 1 1   14   12   12 o  137.095   7.5236   1.5367   0.1651   1.7517   0.2371   1.3342   0.2301  145.371   10.213  126.260   11.466 19.11119 15.35510 
1 1 1   14   12   13 o   46.117   14.540   0.1895   0.1204   0.1640   0.1735   0.2132   0.1671   45.726   17.272   49.214   17.180 -3.487228 24.36143 
1 1 1   14   12   14 o   37.487   14.716   0.1082   0.1295  -0.0710   0.1833   0.2867   0.1829   32.198   14.916   52.272   17.987 -20.07445 23.36707 
1 1 1   14   12   15 o   35.259   14.819   0.0968   0.1424   0.0146   0.2028   0.1766   0.1999   34.440   15.860   41.355   17.481 -6.914627 23.60349 
1 1 1   14   12   16 o   34.479   14.733   0.1220   0.1447   0.0865   0.2100   0.1541   0.1996   34.381   15.941   36.753   16.446 -2.372276 22.90368 
1 1 1   14   13    0 o  414.953   5.3995   13.846   0.3599   13.846   0.3599   13.846   0.3599  414.953   5.3995  414.953   5.3995 0.000000 0.000000 
1 1 1   14   13    1 o  420.615   4.0300   14.218   0.2724   14.210   0.3667   14.229   0.4068  420.449   5.4280  420.714   6.0173 -0.2653809 8.103746 
1 1 1   14   13    2 o  226.106   4.3281   4.1089   0.1573   4.1710   0.2153   4.0378   0.2302  227.783   5.8823  224.107   6.3930 3.676056 8.687447 
1 1 1   14   13    3 o  639.540   4.3407   32.873   0.4461   32.450   0.6047   33.378   0.6608  635.334   5.9227  644.325   6.3823 -8.991028 8.707007 
1 1 1   14   13    4 o  140.150   5.2571   1.5790   0.1184   1.6890   0.1665   1.4664   0.1684  144.922   7.1487  134.797   7.8085 10.12509 10.58661 
1 1 1   14   13    5 o  337.593   4.7058   9.1614   0.2553   8.9223   0.3587   9.4069   0.3634  333.082   6.7010  342.013   6.6129 -8.930267 9.414555 
1 1 1   14   13    6 o  411.217   4.7914   13.595   0.3166   13.487   0.4308   13.722   0.4669  409.477   6.5476  412.999   7.0347 -3.522919 9.610254 
1 1 1   14   13    7 o  245.963   5.3260   4.8654   0.2105   4.5820   0.3018   5.1339   0.2938  238.562   7.8728  252.561   7.2382 -13.99911 10.69448 
1 1 1   14   13    8 o   64.597   11.600   0.3475   0.1160   0.1822   0.1616   0.5229   0.1665   49.394   16.915   79.251   13.564 -29.85725 21.68171 
1 1 1   14   13    9 o  245.769   5.9742   4.8654   0.2360   4.6540   0.3214   5.1125   0.3475  240.092   8.3293  251.601   8.5958 -11.50941 11.96930 
1 1 1   14   13   10 o   20.958   10.233  -0.2096   0.1132  -0.1688   0.1674  -0.2439   0.1536   29.579   13.884   25.469   12.315 4.110748 18.55898 
1 1 1   14   13   11 o  179.144   6.9444   2.6004   0.1999   2.6510   0.2756   2.5441   0.2904  179.964   9.5646  176.027   10.312 3.937515 14.06459 
1 1 1   14   13   12 o   51.140   14.333   0.2299   0.1225   0.5001   0.1845   0.0170   0.1638   74.915   15.825   36.678   15.675 38.23691 22.27420 
1 1 1   14   13   13 o   48.924   14.347   0.2197   0.1201   0.2776   0.1779   0.1713   0.1628   54.049   17.736   45.361   16.810 8.687702 24.43616 
1 1 1   14   13   14 o   35.387   14.313   0.0872   0.1262   0.1096   0.1800   0.0656   0.1769   39.753   16.683   37.250   16.109 2.502296 23.19077 
1 1 1   14   13   15 o   58.539   15.010   0.3749   0.1419   0.2862   0.2027   0.4600   0.1986   47.161   18.444   59.877   18.642 -12.71597 26.22432 
1 1 1   14   13   16 o   31.179   13.802   0.0736   0.1368   0.1915   0.2003  -0.0294   0.1872   37.770   16.712   29.483   14.083 8.286880 21.85448 
1 1 1   14   14    0 o  250.583   5.6468   5.0547   0.2271   5.0547   0.2271   5.0547   0.2271  250.583   5.6468  250.583   5.6468 0.000000 0.000000 
1 1 1   14   14    1 o  389.133   4.1672   12.170   0.2606   11.724   0.3754   12.584   0.3620  381.887   6.1165  395.661   5.6941 -13.77374 8.356721 
1 1 1   14   14    2 o  175.959   5.1692   2.4888   0.1462   2.3845   0.2086   2.5894   0.2049  172.194   7.5371  179.449   7.1056 -7.255539 10.35846 
1 1 1   14   14    3 o  368.702   4.3277   10.926   0.2564   11.240   0.3602   10.604   0.3651  373.901   5.9945  363.165   6.2565 10.73599 8.664733 
1 1 1   14   14    4 o  316.685   4.5300   8.0613   0.2305   8.0785   0.3197   8.0427   0.3328  316.967   6.2759  316.252   6.5480 0.7148743 9.069881 
1 1 1   14   14    5 o  276.420   4.7552   6.1424   0.2112   6.3260   0.3009   5.9640   0.2966  280.453   6.6764  272.305   6.7779 8.148071 9.513854 
1 1 1   14   14    6 o  439.306   4.8101   15.517   0.3396   15.700   0.5024   15.362   0.4607  441.731   7.0777  436.994   6.5610 4.736816 9.650924 
1 1 1   14   14    7 o  523.817   5.3686   22.070   0.4519   22.675   0.7110   21.661   0.5854  530.539   8.3395  518.736   7.0221 11.80365 10.90216 
1 1 1   14   14    8 o  167.335   6.1307   2.2544   0.1649   2.4171   0.2381   2.1047   0.2285  173.100   8.5609  161.266   8.8491 11.83420 12.31246 
1 1 1   14   14    9 o  180.885   6.1517   2.6371   0.1788   2.6815   0.2493   2.5900   0.2567  182.146   8.5155  178.958   8.9256 3.187927 12.33611 
1 1 1   14   14   10 o   61.279   13.616   0.3204   0.1306   0.3314   0.1879   0.3100   0.1816   62.195   17.862   60.302   17.630 1.893353 25.09709 
1 1 1   14   14   11 o   66.060   13.982   0.3771   0.1438   0.3732   0.1863   0.3828   0.2262   65.028   17.460   65.803   19.785 -0.7756042 26.38758 
1 1 1   14   14   12 o   36.156   14.359   0.0707   0.1246   0.0110   0.1882   0.1172   0.1663   38.374   16.604   42.795   16.711 -4.420170 23.55778 
1 1 1   14   14   13 o   57.354   14.023   0.3065   0.1282   0.3430   0.1759   0.2652   0.1871   58.976   17.381   52.473   18.186 6.502899 25.15609 
1 1 1   14   14   14 o   67.770   14.079   0.4521   0.1483   0.4977   0.1968   0.3921   0.2257   67.224   17.897   57.153   19.965 10.07095 26.81227 
1 1 1   14   14   15 o   33.544   14.455   0.0743   0.1415   0.1795   0.2029  -0.0250   0.1973   40.981   17.478   32.407   15.167 8.573601 23.14164 
1 1 1   14   14   16 o   32.646   14.504   0.1039   0.1524   0.3470   0.2227  -0.1101   0.2089   43.268   18.378   28.016   13.726 15.25204 22.93856 
1 1 1   14   15    0 o  334.855   6.9158   9.0262   0.3718   9.0262   0.3718   9.0262   0.3718  334.855   6.9158  334.855   6.9158 0.000000 0.000000 
1 1 1   14   15    1 o  409.773   5.1200   13.497   0.3372   13.467   0.4162   13.555   0.5751  409.272   6.3275  410.480   8.7191 -1.208588 10.77314 
1 1 1   14   15    2 o  465.341   4.1111   17.404   0.3074   17.471   0.4243   17.330   0.4460  466.174   5.6642  464.280   5.9781 1.893555 8.235389 
1 1 1   14   15    3 o  446.492   4.2856   16.023   0.3075   16.156   0.4350   15.891   0.4347  448.260   6.0394  444.569   6.0844 3.690521 8.572864 
1 1 1   14   15    4 o  235.305   5.1352   4.4513   0.1942   4.4696   0.2633   4.4294   0.2875  235.735   6.9516  234.648   7.6234 1.086258 10.31701 
1 1 1   14   15    5 o  329.817   4.8348   8.7455   0.2562   8.4307   0.3758   9.0189   0.3503  323.710   7.2248  334.853   6.5098 -11.14325 9.724934 
1 1 1   14   15    6 o  154.359   6.3717   1.9170   0.1581   1.9816   0.2346   1.8632   0.2139  156.544   9.3684  151.837   8.8033 4.706406 12.85554 
1 1 1   14   15    7 o  308.248   5.4523   7.6446   0.2701   7.6495   0.4110   7.6408   0.3583  308.081   8.3023  308.017   7.2384 0.6393433E-01 11.01464 
1 1 1   14   15    8 o  424.533   5.1990   14.506   0.3547   14.760   0.4911   14.230   0.5128  427.900   7.1420  420.054   7.5967 7.845886 10.42678 
1 1 1   14   15    9 o  160.065   6.9260   2.0680   0.1782   2.0655   0.2327   2.0716   0.2770  159.448   9.1187  159.314   10.883 0.1340790 14.19836 
1 1 1   14   15   10 o  216.331   6.3886   3.7827   0.2221   3.8486   0.2970   3.6989   0.3346  217.717   8.4876  213.079   9.7711 4.638351 12.94272 
1 1 1   14   15   11 o   86.963   10.413   0.6315   0.1426   0.9188   0.1968   0.3135   0.2070  104.570   11.924   59.897   19.086 44.67294 22.50419 
1 1 1   14   15   12 o   41.582   14.778   0.1386   0.1241   0.0916   0.1779   0.1831   0.1732   41.599   16.933   47.513   17.383 -5.914196 24.26690 
1 1 1   14   15   13 o   44.594   14.835   0.1842   0.1243   0.2443   0.1798   0.1290   0.1722   50.204   17.793   41.897   16.799 8.306961 24.47081 
1 1 1   14   15   14 o   52.994   15.686   0.2968   0.1430   0.3346   0.2112   0.2648   0.1943   53.120   19.233   48.718   18.303 4.401928 26.54957 
1 1 1   14   15   15 o   53.579   15.666   0.3313   0.1434   0.3200   0.2020   0.3427   0.2036   48.610   18.569   50.019   18.747 -1.409012 26.38688 
1 1 1   14   15   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   16    0 o  366.825   9.7734   10.849   0.5752   10.849   0.5752   10.849   0.5752  366.825   9.7734  366.825   9.7734 0.000000 0.000000 
1 1 1   14   16    1 o  505.425   5.3628   20.536   0.4356   19.812   0.5653   21.594   0.6833  496.341   7.0874  518.104   8.2073 -21.76291 10.84393 
1 1 1   14   16    2 o  571.045   4.6207   26.212   0.4240   26.898   0.5592   25.284   0.6505  578.389   6.0161  560.681   7.2193 17.70782 9.397379 
1 1 1   14   16    3 o  472.221   4.4874   17.925   0.3405   18.076   0.4467   17.715   0.5261  474.136   5.8633  469.316   6.9755 4.820618 9.112377 
1 1 1   14   16    4 o  229.247   5.5574   4.2258   0.2047   4.2259   0.2696   4.2257   0.3147  229.187   7.3190  229.127   8.5477 0.6056213E-01 11.25304 
1 1 1   14   16    5 o  280.009   5.2872   6.3050   0.2379   6.2905   0.3421   6.3185   0.3311  279.565   7.6138  280.202   7.3537 -0.6377563 10.58519 
1 1 1   14   16    6 o  302.940   4.8477   7.3805   0.2360   7.3000   0.3341   7.4607   0.3334  301.144   6.9036  304.447   6.8148 -3.302490 9.700545 
1 1 1   14   16    7 o  353.485   5.0685   10.053   0.2879   10.355   0.4258   9.7992   0.3908  358.479   7.3920  348.775   6.9722 9.704773 10.16132 
1 1 1   14   16    8 o  174.271   6.2220   2.4474   0.1742   2.3529   0.2422   2.5488   0.2508  170.387   8.8770  177.585   8.7902 -7.197311 12.49273 
1 1 1   14   16    9 o   44.334   14.073   0.1591   0.1126   0.1270   0.1651   0.1870   0.1540   44.883   16.871   48.960   16.510 -4.077042 23.60554 
1 1 1   14   16   10 o   56.293   13.713   0.2730   0.1229   0.3751   0.1800   0.1838   0.1682   65.506   16.965   49.008   17.229 16.49741 24.17967 
1 1 1   14   16   11 o   41.534   14.593   0.1341   0.1207   0.0895   0.1785   0.1717   0.1638   42.302   17.055   47.066   16.951 -4.764118 24.04609 
1 1 1   14   16   12 o   38.873   14.520   0.1126   0.1219   0.1445   0.1768   0.0836   0.1684   44.503   17.274   40.054   16.408 4.448940 23.82506 
1 1 1   14   16   13 o   25.730   12.002  -0.0824   0.1219   0.2556   0.1805  -0.3655   0.1652   50.490   17.837   22.715   11.319 27.77478 21.12554 
1 1 1   14   16   14 o   58.971   14.495   0.3551   0.1364   0.4511   0.1969   0.2664   0.1891   62.351   18.391   48.573   18.096 13.77853 25.80049 
1 1 1   14   16   15 o   33.428   14.395   0.0832   0.1401   0.1353   0.2054   0.0379   0.1916   38.029   16.870   33.672   15.474 4.356987 22.89167 
1 1 1   14   17    0 o  598.611   8.2556   28.841   0.7938   28.841   0.7938   28.841   0.7938  598.611   8.2556  598.611   8.2556 0.000000 0.000000 
1 1 1   14   17    1 o  659.514   4.6912   34.964   0.4972   35.019   0.6985   34.908   0.7078  659.885   6.5873  658.834   6.6856 1.051453 9.385620 
1 1 1   14   17    2 o  209.066   5.5575   3.5143   0.1867   3.6097   0.2584   3.4101   0.2701  211.823   7.5901  205.863   8.1655 5.959473 11.14833 
1 1 1   14   17    3 o  165.195   5.3124   2.1942   0.1410   2.1400   0.1962   2.2520   0.2028  163.088   7.4870  167.301   7.5442 -4.213089 10.62877 
1 1 1   14   17    4 o  445.273   5.0642   15.942   0.3624   15.729   0.4812   16.222   0.5507  442.152   6.7726  448.958   7.6333 -6.806213 10.20465 
1 1 1   14   17    5 o  439.452   4.8098   15.530   0.3397   15.958   0.4879   15.127   0.4731  445.285   6.8189  433.543   6.7910 11.74191 9.623643 
1 1 1   14   17    6 o  344.894   4.7850   9.5678   0.2652   9.7440   0.3765   9.3943   0.3736  347.874   6.7344  341.565   6.8073 6.308624 9.575592 
1 1 1   14   17    7 o  189.456   6.2238   2.8911   0.1895   2.9256   0.2821   2.8628   0.2558  190.302   9.2241  188.331   8.4518 1.971329 12.51064 
1 1 1   14   17    8 o  256.213   5.6132   5.2894   0.2311   5.1930   0.3359   5.3760   0.3185  253.456   8.2467  257.986   7.6822 -4.529892 11.27054 
1 1 1   14   17    9 o  249.743   6.2164   5.0369   0.2495   4.7872   0.3862   5.2158   0.3268  242.533   9.9085  253.715   8.0166 -11.18184 12.74531 
1 1 1   14   17   10 o  160.540   6.8847   2.0911   0.1776   2.5701   0.2768   1.7557   0.2316  176.863   9.7769  146.031   9.9275 30.83156 13.93349 
1 1 1   14   17   11 o   36.470   14.101   0.0819   0.1175   0.1809   0.1746   0.0000   0.1588   47.929   17.465   35.091   15.218 12.83852 23.16484 
1 1 1   14   17   12 o   64.119   13.984   0.3768   0.1400   0.5847   0.2171   0.2288   0.1832   77.659   17.782   50.225   17.947 27.43349 25.26417 
1 1 1   14   17   13 o   67.235   13.350   0.4263   0.1392   0.2901   0.2074   0.5379   0.1877   52.373   19.043   73.109   16.381 -20.73575 25.11909 
1 1 1   14   17   14 o   54.667   16.197   0.3260   0.1524   0.1946   0.2218   0.4436   0.2098   44.145   18.522   60.391   19.211 -16.24533 26.68613 
1 1 1   14   17   15 o   28.738   13.312  -0.0102   0.1459  -0.2374   0.2077   0.2114   0.2051   26.708   13.201   40.601   17.451 -13.89234 21.88147 
1 1 1   14   18    0 o  157.755   14.105   2.0550   0.3510   2.0550   0.3510   2.0550   0.3510  157.755   14.105  157.755   14.105 0.000000 0.000000 
1 1 1   14   18    1 o  454.990   5.1473   16.644   0.3764   17.242   0.5369   16.067   0.5277  462.945   7.2170  446.884   7.3481 16.06125 10.29953 
1 1 1   14   18    2 o  291.786   5.3922   6.8460   0.2528   6.4768   0.3486   7.2557   0.3672  283.703   7.6467  300.279   7.6105 -16.57602 10.78851 
1 1 1   14   18    3 o  238.951   4.6997   4.5907   0.1805   4.9513   0.2640   4.2744   0.2472  248.080   6.6224  230.498   6.6748 17.58192 9.402668 
1 1 1   14   18    4 o  541.657   4.3395   23.589   0.3777   23.976   0.5352   23.205   0.5332  545.905   6.1007  537.053   6.1780 8.851990 8.682511 
1 1 1   14   18    5 o  160.493   6.1413   2.0730   0.1584   1.8896   0.2274   2.2459   0.2208  152.788   9.3055  166.944   8.2288 -14.15552 12.42194 
1 1 1   14   18    6 o  280.644   5.1357   6.3377   0.2316   6.4433   0.3289   6.2339   0.3263  282.765   7.2373  278.126   7.2997 4.639465 10.27930 
1 1 1   14   18    7 o  221.317   5.5785   3.9449   0.1984   3.9299   0.2767   3.9607   0.2847  220.648   7.8031  221.488   7.9975 -0.8393707 11.17359 
1 1 1   14   18    8 o  236.612   5.9383   4.5151   0.2258   4.8182   0.3185   4.2089   0.3202  244.029   8.1216  227.955   8.7399 16.07469 11.93087 
1 1 1   14   18    9 o  251.755   5.7584   5.1192   0.2330   5.2810   0.3303   4.9589   0.3287  255.070   8.0577  247.102   8.2765 7.967728 11.55105 
1 1 1   14   18   10 o  108.169   8.5902   0.9630   0.1481   0.9244   0.2170   0.9967   0.2026  104.290   13.244  108.954   11.760 -4.663673 17.71164 
1 1 1   14   18   11 o   71.208   11.146   0.4361   0.1234   0.4152   0.1705   0.4590   0.1787   67.349   15.994   70.847   16.064 -3.497375 22.66857 
1 1 1   14   18   12 o   32.881   13.971   0.0313   0.1288  -0.1725   0.1765   0.2634   0.1883   28.935   13.780   52.348   18.238 -23.41337 22.85863 
1 1 1   14   18   13 o   46.284   15.452   0.2112   0.1349   0.1442   0.1957   0.2719   0.1861   42.711   17.616   50.876   18.097 -8.164932 25.25544 
1 1 1   14   18   14 o   55.247   15.768   0.3324   0.1469   0.2504   0.2235   0.3948   0.1949   46.518   18.964   57.028   18.553 -10.51044 26.53003 
1 1 1   14   19    0 o  613.237   8.6062   30.292   0.8477   30.292   0.8477   30.292   0.8477  613.237   8.6062  613.237   8.6062 0.000000 0.000000 
1 1 1   14   19    1 o  210.192   7.5556   3.5558   0.2552   3.1734   0.3534   3.9727   0.3690  198.064   11.148  222.012   10.342 -23.94830 15.20633 
1 1 1   14   19    2 o  366.793   5.0190   10.819   0.2958   10.904   0.4141   10.729   0.4227  368.105   7.0009  365.123   7.2050 2.982178 10.04611 
1 1 1   14   19    3 o  204.885   5.0435   3.3759   0.1661   3.5557   0.2313   3.1849   0.2385  210.187   6.8487  198.896   7.4625 11.29137 10.12881 
1 1 1   14   19    4 o  454.522   4.3832   16.613   0.3202   16.621   0.4527   16.605   0.4529  454.444   6.1986  454.229   6.2041 0.2156067 8.770012 
1 1 1   14   19    5 o  237.974   5.0304   4.5563   0.1924   4.3800   0.2692   4.7405   0.2750  233.163   7.1838  242.581   7.0556 -9.417923 10.06913 
1 1 1   14   19    6 o  106.046   7.5182   0.9115   0.1273   0.7616   0.1792   1.0641   0.1808   96.199   11.845  114.276   9.9442 -18.07716 15.46602 
1 1 1   14   19    7 o  159.347   6.3333   2.0475   0.1622   1.9857   0.2213   2.1192   0.2383  156.413   8.8407  161.531   9.2203 -5.118759 12.77390 
1 1 1   14   19    8 o   77.984   10.962   0.5054   0.1336   0.6669   0.1773   0.2933   0.2031   89.352   12.707   59.379   18.906 29.97346 22.77959 
1 1 1   14   19    9 o   98.161   8.5301   0.7907   0.1332   0.7530   0.1873   0.8292   0.1895   94.616   12.633   99.531   12.099 -4.915123 17.49210 
1 1 1   14   19   10 o  133.331   7.3557   1.4556   0.1570   1.3303   0.2216   1.5818   0.2224  125.963   11.062  137.887   10.107 -11.92466 14.98407 
1 1 1   14   19   11 o   53.759   13.526   0.2608   0.1168   0.2171   0.1586   0.3126   0.1725   49.425   16.756   57.702   17.261 -8.277008 24.05649 
1 1 1   14   19   12 o   36.328   14.369   0.0885   0.1243   0.1058   0.1772   0.0718   0.1744   40.898   16.804   38.764   16.352 2.134129 23.44677 
1 1 1   14   19   13 o   67.815   13.159   0.4358   0.1382   0.3970   0.1957   0.4744   0.1952   60.110   18.474   66.518   17.880 -6.407768 25.70972 
1 1 1   14   19   14 o   27.635   12.844  -0.0480   0.1376   0.0673   0.2015  -0.1486   0.1883   36.599   16.440   28.567   13.769 8.031824 21.44439 
1 1 1   14   20    0 o  315.341   9.5261   8.0357   0.4817   8.0357   0.4817   8.0357   0.4817  315.341   9.5261  315.341   9.5261 0.000000 0.000000 
1 1 1   14   20    1 f  158.903   8.7375   2.0405   0.2223   1.7231   0.3083   2.3841   0.3207  145.374   13.346  171.437   11.711 -26.06320 17.75599 
1 1 1   14   20    2 o  164.599   5.9737   2.1799   0.1580   2.0486   0.2198   2.3203   0.2273  159.215   8.6227  169.706   8.3353 -10.49019 11.99281 
1 1 1   14   20    3 o  352.647   4.6067   10.001   0.2611   9.6449   0.3626   10.385   0.3762  346.143   6.5178  359.185   6.5179 -13.04196 9.217633 
1 1 1   14   20    4 o  112.056   6.3291   1.0142   0.1135   1.0879   0.1597   0.9389   0.1614  115.819   8.6405  107.442   9.4433 8.376961 12.79978 
1 1 1   14   20    5 o  181.239   5.5466   2.6444   0.1615   2.9394   0.2341   2.3760   0.2232  190.918   7.6288  171.606   8.0953 19.31165 11.12357 
1 1 1   14   20    6 o  159.725   6.0506   2.0559   0.1553   2.1780   0.2194   1.9334   0.2199  163.970   8.3546  154.376   8.8999 9.593246 12.20685 
1 1 1   14   20    7 o  150.380   6.8395   1.8263   0.1653   1.7400   0.2297   1.9188   0.2380  146.070   9.8441  153.456   9.7004 -7.385498 13.82042 
1 1 1   14   20    8 o  133.450   7.4663   1.4478   0.1595   1.4585   0.2147   1.4345   0.2382  133.311   10.096  131.840   11.355 1.470154 15.19399 
1 1 1   14   20    9 o   62.720   11.826   0.3361   0.1148   0.2493   0.1585   0.4321   0.1666   53.776   16.639   70.244   15.202 -16.46769 22.53752 
1 1 1   14   20   10 o   66.634   11.833   0.3838   0.1221   0.4843   0.1800   0.2982   0.1661   73.333   15.741   57.334   16.889 15.99872 23.08702 
1 1 1   14   20   11 o   68.438   11.818   0.4124   0.1253   0.3020   0.1732   0.5335   0.1814   56.322   17.391   75.962   15.386 -19.64015 23.22025 
1 1 1   14   20   12 o   58.353   15.201   0.3294   0.1440   0.1594   0.2033   0.5005   0.2040   45.062   18.188   70.020   18.021 -24.95819 25.60347 
1 1 1   14   20   13 o   56.134   15.449   0.3224   0.1437   0.2025   0.2045   0.4395   0.2021   45.734   18.319   62.594   18.675 -16.85950 26.16009 
1 1 1   14   20   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21    0 o  165.412   12.430   2.2495   0.3261   2.2495   0.3261   2.2495   0.3261  165.412   12.430  165.412   12.430 0.000000 0.000000 
1 1 1   14   21    1 o  260.066   7.1243   5.4466   0.2977   5.7586   0.4248   5.1453   0.4174  267.132   9.8954  252.463   10.289 14.66893 14.27561 
1 1 1   14   21    2 o  503.391   4.9196   20.384   0.3980   20.062   0.5582   20.717   0.5675  499.111   6.9599  507.193   6.9627 -8.082306 9.844771 
1 1 1   14   21    3 o  121.801   8.7688   1.2030   0.1705   1.1649   0.2242   1.2553   0.2625  119.389   11.841  123.696   13.424 -4.306541 17.89964 
1 1 1   14   21    4 o  221.541   5.1230   3.9500   0.1824   3.8357   0.2502   4.0796   0.2664  218.145   7.1384  224.949   7.3690 -6.804626 10.25957 
1 1 1   14   21    5 o  103.126   7.3899   0.8624   0.1217   0.9419   0.1731   0.7847   0.1711  107.385   10.148   97.760   11.084 9.624809 15.02848 
1 1 1   14   21    6 o  150.899   6.6017   1.8374   0.1601   1.7337   0.2245   1.9447   0.2283  145.918   9.6287  154.659   9.2290 -8.741241 13.33735 
1 1 1   14   21    7 o  138.774   6.8512   1.5571   0.1528   1.7602   0.2199   1.3677   0.2124  146.860   9.3682  129.153   10.320 17.70633 13.93812 
1 1 1   14   21    8 o  103.905   8.8089   0.8864   0.1457   0.8825   0.1970   0.8912   0.2165  102.689   12.175  102.773   13.428 -0.8443451E-01 18.12620 
1 1 1   14   21    9 o   70.510   10.521   0.4200   0.1156   0.3051   0.1593   0.5475   0.1679   58.526   16.322   79.552   13.625 -21.02583 21.26143 
1 1 1   14   21   10 o   57.602   13.376   0.2960   0.1214   0.3308   0.1757   0.2642   0.1681   59.688   17.306   53.947   17.200 5.740879 24.39925 
1 1 1   14   21   11 o   62.022   13.503   0.3510   0.1308   0.2703   0.1802   0.4406   0.1900   53.324   17.862   67.312   17.430 -13.98796 24.95725 
1 1 1   14   21   12 o   50.983   15.319   0.2522   0.1356   0.2383   0.1986   0.2644   0.1856   49.709   18.538   51.483   18.100 -1.774174 25.90851 
1 1 1   14   21   13 o   33.645   14.113   0.0655   0.1287   0.0968   0.1811   0.0335   0.1829   38.503   16.469   35.537   15.833 2.966660 22.84571 
1 1 1   14   22    0 o  342.248   9.5090   9.4790   0.5221   9.4790   0.5221   9.4790   0.5221  342.248   9.5090  342.248   9.5090 0.000000 0.000000 
1 1 1   14   22    1 o  216.646   7.6101   3.7831   0.2649   3.6798   0.3760   3.8849   0.3734  213.026   11.020  219.223   10.600 -6.197189 15.29062 
1 1 1   14   22    2 o  216.242   5.5403   3.7639   0.1925   3.7241   0.2659   3.8076   0.2791  214.921   7.7003  217.288   7.9922 -2.367783 11.09817 
1 1 1   14   22    3 o  260.095   6.6745   5.4512   0.2790   5.7904   0.3584   4.9297   0.4444  267.851   8.3260  246.697   11.210 21.15375 13.96399 
1 1 1   14   22    4 o  231.593   5.3998   4.3191   0.2010   4.2158   0.2836   4.4232   0.2848  228.543   7.7231  234.117   7.5692 -5.574066 10.81385 
1 1 1   14   22    5 o  257.757   5.1414   5.3516   0.2130   5.6384   0.3031   5.0717   0.2993  264.273   7.1360  250.589   7.4334 13.68410 10.30424 
1 1 1   14   22    6 f  156.109   6.3890   1.9679   0.1603   2.2699   0.2354   1.7067   0.2189  167.066   8.7979  144.653   9.4676 22.41254 12.92434 
1 1 1   14   22    7 o  307.039   6.5577   7.6292   0.3236   7.0979   0.4264   8.3502   0.4968  295.231   8.9878  319.885   9.6638 -24.65451 13.19736 
1 1 1   14   22    8 o  143.011   6.9281   1.6618   0.1592   1.3758   0.2137   2.0185   0.2387  128.844   10.410  156.572   9.5324 -27.72815 14.11536 
1 1 1   14   22    9 o   91.381   9.5169   0.6977   0.1377   0.5657   0.1967   0.8245   0.1928   79.496   15.954   98.132   12.512 -18.63634 20.27515 
1 1 1   14   22   10 o   84.613   10.057   0.6086   0.1341   0.6099   0.1972   0.6075   0.1828   81.775   15.575   82.337   14.337 -0.5619812 21.16942 
1 1 1   14   22   11 o   52.010   15.109   0.2540   0.1338   0.1488   0.1856   0.3678   0.1931   44.526   17.574   60.871   18.273 -16.34494 25.35266 
1 1 1   14   22   12 o   51.799   15.179   0.2632   0.1345   0.3425   0.1980   0.1952   0.1833   56.822   18.709   46.102   17.670 10.72049 25.73429 
1 1 1   14   23    0 o  249.061   13.433   5.0888   0.5341   5.0888   0.5341   5.0888   0.5341  249.061   13.433  249.061   13.433 0.000000 0.000000 
1 1 1   14   23    1 o   99.844   16.214   0.8347   0.2512   1.1969   0.3860   0.5686   0.3309  118.705   21.004   81.687   23.772 37.01821 31.72182 
1 1 1   14   23    2 o  346.307   5.8353   9.6596   0.3247   10.024   0.4705   9.3279   0.4488  352.346   8.3100  339.906   8.2156 12.43976 11.68550 
1 1 1   14   23    3 o  127.999   7.1885   1.3260   0.1473   1.3522   0.2064   1.2988   0.2102  128.824   10.048  126.166   10.463 2.658127 14.50603 
1 1 1   14   23    4 f  155.535   5.6432   1.9496   0.1410   1.8881   0.1992   2.0114   0.1997  152.598   8.1537  157.757   7.8782 -5.159042 11.33789 
1 1 1   14   23    5 o  117.050   7.4940   1.1126   0.1402   1.1803   0.1837   1.0179   0.2171  120.182   9.5903  110.904   12.393 9.278168 15.67017 
1 1 1   14   23    6 o  220.405   5.8501   3.9237   0.2072   4.0342   0.2873   3.8040   0.2991  222.976   8.0193  216.364   8.6015 6.612579 11.75989 
1 1 1   14   23    7 o  107.293   7.5652   0.9403   0.1296   0.9361   0.1847   0.9443   0.1819  106.107   10.992  106.652   10.760 -0.5452118 15.38186 
1 1 1   14   23    8 o  164.481   6.4391   2.1988   0.1702   2.2823   0.2446   2.1204   0.2370  166.363   9.1855  160.314   9.2370 6.049423 13.02674 
1 1 1   14   23    9 o  126.750   7.8479   1.3252   0.1591   1.1906   0.2242   1.4615   0.2257  118.100   11.982  131.673   10.759 -13.57253 16.10310 
1 1 1   14   23   10 o  130.022   8.2763   1.4082   0.1720   1.1481   0.2432   1.6688   0.2434  114.027   13.536  139.801   10.920 -25.77479 17.39155 
1 1 1   14   23   11 o   58.197   15.052   0.3208   0.1418   0.2022   0.1959   0.4515   0.2056   48.176   18.313   66.933   18.499 -18.75727 26.03061 
1 1 1   14   23   12 o   27.564   12.812  -0.0747   0.1369  -0.1154   0.1974  -0.0369   0.1901   31.774   14.965   33.919   15.523 -2.145126 21.56176 
1 1 1   14   24    0 o   60.752   24.685   0.4289   0.2363   0.4289   0.2363   0.4289   0.2363   60.752   24.685   60.752   24.685 0.000000 0.000000 
1 1 1   14   24    1 o  216.019   7.6893   3.7680   0.2669   4.0178   0.3855   3.5378   0.3700  222.540   10.780  208.482   11.083 14.05763 15.46040 
1 1 1   14   24    2 o   59.598   9.8971   0.2954   0.0915   0.2941   0.1274   0.2968   0.1314   58.850   13.722   59.098   14.044 -0.2476883 19.63491 
1 1 1   14   24    3 o  177.774   6.4211   2.5499   0.1834   2.3006   0.2630   2.7860   0.2559  168.122   9.7785  185.517   8.5852 -17.39557 13.01244 
1 1 1   14   24    4 o  354.225   5.6854   10.121   0.3236   10.348   0.4331   9.8333   0.4869  357.664   7.5359  348.255   8.7011 9.408813 11.51077 
1 1 1   14   24    5 o   83.096   9.3873   0.5689   0.1232   0.6698   0.1686   0.4535   0.1803   89.605   12.011   72.461   15.922 17.14435 19.94378 
1 1 1   14   24    6 o  114.141   6.8777   1.0598   0.1256   1.3028   0.1782   0.8201   0.1770  126.116   8.8474   99.250   11.298 26.86578 14.34981 
1 1 1   14   24    7 o  130.638   6.8223   1.3905   0.1427   1.6301   0.2022   1.1525   0.2015  140.781   8.9833  117.655   10.778 23.12644 14.03094 
1 1 1   14   24    8 o  141.109   6.9140   1.6242   0.1568   1.2162   0.2222   2.0288   0.2213  119.969   11.673  156.745   8.8200 -36.77528 14.63017 
1 1 1   14   24    9 o   30.615   13.176   0.0051   0.1172   0.1250   0.1715  -0.1000   0.1606   43.365   16.961   30.431   14.050 12.93402 22.02462 
1 1 1   14   24   10 o   73.723   11.874   0.4765   0.1359   0.4717   0.2014   0.4805   0.1841   69.986   17.853   71.547   16.368 -1.560638 24.22094 
1 1 1   14   24   11 o   48.012   15.666   0.2182   0.1389   0.1973   0.1995   0.2378   0.1935   47.498   18.373   50.080   18.368 -2.581963 25.98008 
1 1 1   14   25    0 o  124.074   17.829   1.3533   0.3342   1.3533   0.3342   1.3533   0.3342  124.074   17.829  124.074   17.829 0.000000 0.000000 
1 1 1   14   25    1 o  307.719   8.3212   7.6645   0.4115   7.8144   0.6175   7.5447   0.5519  309.324   12.422  304.371   11.283 4.953430 16.78143 
1 1 1   14   25    2 o  179.495   7.4601   2.6052   0.2152   2.2157   0.3876   2.7787   0.2587  163.361   14.931  185.167   8.6943 -21.80676 17.27798 
1 1 1   14   25    3 o  210.671   6.1550   3.5834   0.2084   3.5565   0.2891   3.6124   0.3006  209.399   8.5927  210.975   8.8651 -1.576065 12.34602 
1 1 1   14   25    4 o  114.718   6.2359   1.0667   0.1145   1.2077   0.1641   0.9328   0.1599  121.668   8.4474  106.641   9.4265 15.02642 12.65766 
1 1 1   14   25    5 o  125.586   6.4107   1.2799   0.1289   1.3356   0.1905   1.2328   0.1752  127.595   9.3537  122.670   8.9502 4.925919 12.94592 
1 1 1   14   25    6 o  134.825   6.1214   1.4729   0.1326   1.6249   0.1883   1.3232   0.1868  140.869   8.3550  126.802   9.2328 14.06723 12.45191 
1 1 1   14   25    7 o   75.067   9.5318   0.4711   0.1124   0.3549   0.1559   0.5969   0.1622   63.187   15.475   83.602   12.453 -20.41509 19.86334 
1 1 1   14   25    8 o   39.874   13.803   0.1270   0.1078   0.2118   0.1507   0.0383   0.1541   49.519   16.327   36.766   15.434 12.75377 22.46757 
1 1 1   14   25    9 o   62.569   13.403   0.3489   0.1307   0.2966   0.1826   0.4038   0.1871   56.646   17.915   65.627   17.445 -8.980942 25.00513 
1 1 1   14   25   10 o  121.088   8.9411   1.2348   0.1728   1.4844   0.2576   1.0307   0.2329  130.112   12.473  107.240   13.836 22.87153 18.62818 
1 1 1   14   25   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   26    0 o  276.997   11.978   6.3393   0.5309   6.3393   0.5309   6.3393   0.5309  276.997   11.978  276.997   11.978 0.000000 0.000000 
1 1 1   14   26    1 o  221.660   8.4752   3.9857   0.3019   4.2480   0.4205   3.7066   0.4337  227.642   11.532  212.118   12.783 15.52391 17.21603 
1 1 1   14   26    2 o  248.222   7.6325   4.9918   0.3045   4.7773   0.4422   5.1850   0.4198  241.616   11.389  252.108   10.362 -10.49185 15.39721 
1 1 1   14   26    3 o  283.550   6.0569   6.4976   0.2760   6.9022   0.3526   5.8577   0.4435  291.789   7.5197  267.767   10.306 24.02234 12.75754 
1 1 1   14   26    4 o   95.398   6.6139   0.7405   0.1008   0.8523   0.1449   0.6358   0.1402  101.880   8.9403   87.585   10.152 14.29472 13.52738 
1 1 1   14   26    5 o   27.494   11.463   0.0157   0.0842   0.0289   0.1170   0.0015   0.1211   32.747   13.575   31.385   13.446 1.361486 19.10652 
1 1 1   14   26    6 o  123.030   7.0783   1.2357   0.1394   0.9211   0.1936   1.5740   0.2007  104.664   11.711  138.229   9.0880 -33.56421 14.82347 
1 1 1   14   26    7 o   57.732   11.910   0.2886   0.1068   0.1819   0.1492   0.4007   0.1530   47.110   16.246   67.336   14.563 -20.22589 21.81767 
1 1 1   14   26    8 o  103.651   8.2669   0.8897   0.1366   1.0096   0.1921   0.7673   0.1941  109.201   11.102   94.061   13.207 15.14034 17.25351 
1 1 1   14   26    9 o   61.997   14.334   0.3488   0.1400   0.5528   0.2000   0.1531   0.1959   77.139   16.625   46.261   18.120 30.87836 24.59119 
1 1 1   14   26   10 o   45.874   20.006   0.0873   0.2777   0.0048   0.3137   0.3857   0.5964   44.805   20.284   63.068   28.310 -18.26327 34.82671 
1 1 1   14   27    0 o  141.533   13.643   1.7125   0.3037   1.7125   0.3037   1.7125   0.3037  141.533   13.643  141.533   13.643 0.000000 0.000000 
1 1 1   14   27    1 o  316.103   7.2583   8.0974   0.3687   8.3063   0.5485   7.9251   0.4980  318.564   10.715  311.563   9.9463 7.000641 14.61963 
1 1 1   14   27    2 o  256.870   7.3065   5.3503   0.3016   5.4437   0.4256   5.2562   0.4274  257.959   10.268  253.377   10.497 4.582092 14.68419 
1 1 1   14   27    3 o  166.605   6.1720   2.2462   0.1652   2.5252   0.2385   1.9888   0.2292  176.106   8.4277  155.834   9.1915 20.27194 12.47036 
1 1 1   14   27    4 o  211.283   6.6894   3.6206   0.2271   3.3175   0.3178   3.9371   0.3247  201.156   9.8315  219.408   9.2094 -18.25140 13.47113 
1 1 1   14   27    5 o   47.945   11.611   0.1980   0.0885   0.2042   0.1239   0.1915   0.1264   48.783   14.641   47.556   14.887 1.227379 20.88039 
1 1 1   14   27    6 o   46.415   13.480   0.1861   0.1065   0.2247   0.1534   0.1502   0.1480   51.174   16.442   44.559   16.105 6.614822 23.01514 
1 1 1   14   27    7 o   50.521   13.049   0.2241   0.1067   0.2118   0.1494   0.2368   0.1524   49.661   16.249   51.971   16.355 -2.310314 23.05456 
1 1 1   14   27    8 o   75.390   10.939   0.4862   0.1287   0.6097   0.1796   0.3560   0.1844   83.152   13.930   61.885   17.671 21.26722 22.50154 
1 1 1   14   27    9 o  103.666   9.4413   0.9090   0.1556   0.9876   0.2149   0.8225   0.2255  105.896   12.894   94.888   15.308 11.00771 20.01450 
1 1 1   14   28    0 o   32.819   20.585   0.0829   0.2255   0.0829   0.2255   0.0829   0.2255   32.819   20.585   32.819   20.585 0.000000 0.000000 
1 1 1   14   28    1 o  201.171   8.0366   3.2911   0.2598   3.6737   0.3767   2.9440   0.3588  211.106   11.142  188.579   11.902 22.52657 16.30359 
1 1 1   14   28    2 o  225.793   7.6751   4.1438   0.2785   4.1926   0.3936   4.0949   0.3940  225.834   10.847  223.120   10.990 2.714432 15.44115 
1 1 1   14   28    3 o   74.715   9.6399   0.4644   0.1130   0.6526   0.1656   0.3003   0.1547   88.056   12.019   58.588   15.984 29.46759 19.99824 
1 1 1   14   28    4 o  122.441   7.9848   1.2272   0.1563   1.1376   0.2111   1.3357   0.2324  116.755   11.396  126.527   11.557 -9.772362 16.23046 
1 1 1   14   28    5 o   57.893   10.433   0.2845   0.0935   0.2280   0.1287   0.3477   0.1360   51.202   14.804   63.155   13.792 -11.95330 20.23272 
1 1 1   14   28    6 o   79.203   10.031   0.5262   0.1248   0.6231   0.1824   0.4408   0.1711   84.818   13.864   70.442   15.535 14.37596 20.82197 
1 1 1   14   28    7 o   44.762   13.896   0.1729   0.1104   0.2430   0.1529   0.0965   0.1597   52.358   16.368   40.957   16.258 11.40081 23.06992 
1 1 1   14   28    8 o  141.382   7.7196   1.6527   0.1747   1.6487   0.2443   1.6570   0.2499  139.208   11.012  139.390   11.255 -0.1813660 15.74603 
1 1 1   14   29    0 o  142.551   13.699   1.7614   0.3072   1.7614   0.3072   1.7614   0.3072  142.551   13.699  142.551   13.699 0.000000 0.000000 
1 1 1   14   29    1 o  176.093   8.5193   2.5285   0.2411   2.8763   0.3522   2.2221   0.3306  186.211   11.833  163.181   12.709 23.03008 17.36507 
1 1 1   14   29    2 o   70.181   15.880   0.4317   0.1749   0.4614   0.2488   0.4027   0.2460   71.576   20.549   67.308   20.714 4.268227 29.17818 
1 1 1   14   29    3 o   76.286   9.7310   0.4846   0.1166   0.5529   0.1693   0.4230   0.1608   80.341   13.596   69.682   14.815 10.65855 20.10764 
1 1 1   14   29    4 o   53.158   14.030   0.2463   0.1216   0.2126   0.1730   0.2792   0.1709   51.023   17.499   56.545   17.245 -5.522358 24.56790 
1 1 1   14   29    5 o  105.816   7.0201   0.9155   0.1187   1.1273   0.1679   0.7038   0.1678  116.843   9.0103   91.251   11.717 25.59286 14.78080 
1 1 1   14   29    6 o  100.129   7.6983   0.8253   0.1229   0.9439   0.1724   0.7027   0.1753  106.186   10.228   90.622   12.363 15.56384 16.04544 
1 1 1   14   29    7 o   61.297   17.626   0.3496   0.1829   0.4268   0.2633   0.2777   0.2543   66.395   21.562   56.703   21.010 9.691479 30.10527 
1 1 1   14   30    0 o   91.448   24.429   0.8948   0.3102   0.8948   0.3102   0.8948   0.3102   91.448   24.429   91.448   24.429 0.000000 0.000000 
1 1 1   14   30    1 o   51.609   18.028   0.2116   0.1841   0.0318   0.2516   0.4186   0.2699   45.541   19.443   68.574   21.789 -23.03267 29.20296 
1 1 1   14   30    2 o   47.214   17.676   0.1549   0.1809   0.3153   0.2642   0.0133   0.2482   61.555   21.596   44.388   19.138 17.16693 28.85550 
1 1 1   14   30    3 o   98.657   8.4629   0.8009   0.1329   0.6657   0.1868   0.9396   0.1891   88.198   13.616  105.997   11.273 -17.79948 17.67695 
1 1 1   14   30    4 o   83.783   9.8809   0.5859   0.1305   0.6987   0.1824   0.4677   0.1867   90.491   12.909   72.472   16.414 18.01944 20.88192 
1 1 1   14   30    5 o   67.056   9.3509   0.3775   0.0980   0.4180   0.1381   0.3363   0.1391   69.431   12.851   61.666   14.316 7.764938 19.23843 
1 1 1   14   30    6 o   99.754   32.787   1.1901   0.6081   1.1901   0.6081   0.0000   0.0000   99.754   32.787  ?   ?  0.000000 32.78698 
1 1 1   14   31    0 o  130.000   15.371   1.5241   0.3093   1.5241   0.3093   1.5241   0.3093  130.000   15.371  130.000   15.371 0.000000 0.000000 
1 1 1   14   31    1 f   66.011   16.962   0.3878   0.1809   0.3869   0.2499   0.3887   0.2622   65.840   20.969   66.098   21.522 -0.2575226 30.04842 
1 1 1   14   31    2 o  157.258   9.3611   2.0374   0.2355   2.3353   0.3410   1.7658   0.3256  166.644   12.833  144.025   14.255 22.61864 19.18062 
1 1 1   14   31    3 o   73.130   10.119   0.4493   0.1157   0.3871   0.1665   0.5074   0.1610   65.950   15.895   76.586   13.578 -10.63516 20.90503 
1 1 1   14   31    4 o  108.217   20.613   1.0872   0.3454   1.1324   0.5130   1.0496   0.4671  103.398   29.450  100.760   27.897 2.638397 40.56500 
1 1 1   15    1    0 o  265.865   6.2433   5.6913   0.2664   5.6913   0.2664   5.6913   0.2664  265.865   6.2433  265.865   6.2433 0.000000 0.000000 
1 1 1   15    1    1 o  609.891   4.1516   29.897   0.4069   30.145   0.5772   29.653   0.5737  612.310   5.8663  607.290   5.8783 5.020447 8.304658 
1 1 1   15    1    2 o  389.482   3.8856   12.192   0.2432   12.137   0.3435   12.248   0.3444  388.532   5.5008  390.315   5.4909 -1.783142 7.772352 
1 1 1   15    1    3 o  413.947   3.8523   13.772   0.2563   13.641   0.3602   13.907   0.3646  411.908   5.4421  415.901   5.4554 -3.993011 7.705704 
1 1 1   15    1    4 o  511.414   3.7334   21.021   0.3068   21.307   0.4352   20.738   0.4326  514.818   5.2606  507.887   5.3007 6.931183 7.468025 
1 1 1   15    1    5 o  313.442   4.0211   7.8964   0.2025   8.0062   0.2856   7.7854   0.2873  315.565   5.6318  311.180   5.7451 4.385315 8.045107 
1 1 1   15    1    6 o  495.064   4.4258   19.700   0.3521   19.605   0.4792   19.812   0.5191  493.787   6.0389  496.357   6.5079 -2.570221 8.878113 
1 1 1   15    1    7 o  431.524   4.0593   14.967   0.2815   15.496   0.4014   14.455   0.3949  439.020   5.6895  424.004   5.7952 15.01627 8.121253 
1 1 1   15    1    8 o  167.025   4.7929   2.2427   0.1286   2.3911   0.1841   2.1012   0.1798  172.422   6.6450  161.624   6.9234 10.79813 9.596335 
1 1 1   15    1    9 o  527.623   4.3562   22.380   0.3694   22.481   0.5246   22.281   0.5201  528.668   6.1749  526.315   6.1495 2.352539 8.714692 
1 1 1   15    1   10 o  426.322   4.8079   14.616   0.3294   14.496   0.4588   14.744   0.4732  424.390   6.7271  427.983   6.8802 -3.593048 9.622454 
1 1 1   15    1   11 f  217.913   5.7941   3.8228   0.2029   3.6252   0.2867   4.0210   0.2872  211.982   8.4164  223.299   8.0032 -11.31697 11.61408 
1 1 1   15    1   12 o   94.115   10.081   0.7266   0.1501   0.5902   0.2008   0.8993   0.2259   83.476   15.544  103.966   13.867 -20.48974 20.83001 
1 1 1   15    1   13 o  126.655   9.0599   1.3142   0.1832   1.1527   0.2554   1.4852   0.2629  117.062   13.845  133.615   12.383 -16.55277 18.57506 
1 1 1   15    1   14 o   87.003   11.660   0.6449   0.1589   0.7291   0.2225   0.5572   0.2271   90.572   15.867   77.688   18.460 12.88473 24.34203 
1 1 1   15    1   15 o  101.057   10.083   0.8818   0.1616   0.7747   0.2331   0.9808   0.2241   89.464   16.830  103.662   13.798 -14.19781 21.76304 
1 1 1   15    1   16 o   34.984   14.420   0.0976   0.1310   0.1626   0.1838   0.0303   0.1869   40.633   16.940   34.415   15.611 6.217991 23.03610 
1 1 1   15    1   17 o   30.653   13.674   0.0786   0.1369   0.0542   0.1856   0.1076   0.2026   31.150   14.621   33.304   15.515 -2.153608 21.31850 
1 1 1   15    1   18 o   34.045   14.827   0.2271   0.1520   0.2769   0.2145   0.1769   0.2154   33.236   15.638   30.466   14.696 2.770199 21.45908 
1 1 1   15    2    0 o  289.418   5.9935   6.7418   0.2785   6.7418   0.2785   6.7418   0.2785  289.418   5.9935  289.418   5.9935 0.000000 0.000000 
1 1 1   15    2    1 o  206.596   3.9591   3.4305   0.1314   3.3157   0.1855   3.5464   0.1863  203.077   5.6833  210.025   5.5200 -6.947784 7.922778 
1 1 1   15    2    2 o  314.968   3.9720   7.9735   0.2010   7.9339   0.2764   8.0180   0.2930  314.141   5.4744  315.791   5.7739 -1.649689 7.956514 
1 1 1   15    2    3 f   64.859   5.8326   0.3410   0.0601   0.2791   0.0837   0.4071   0.0865   58.171   9.2627   70.716   7.7374 -12.54453 12.06916 
1 1 1   15    2    4 o  176.139   4.0181   2.4936   0.1137   2.4179   0.1599   2.5712   0.1618  173.418   5.7364  178.831   5.6316 -5.413315 8.038748 
1 1 1   15    2    5 o  551.151   4.0290   24.415   0.3568   23.907   0.4983   24.949   0.5113  545.314   5.6863  557.062   5.7113 -11.74750 8.059358 
1 1 1   15    2    6 o  873.454   4.2930   61.321   0.6026   61.635   0.8513   61.005   0.8530  875.544   6.0507  871.053   6.0939 4.490906 8.587590 
1 1 1   15    2    7 o  532.576   4.6253   22.800   0.3958   23.171   0.5587   22.425   0.5609  536.791   6.4769  528.069   6.6101 8.721863 9.254354 
1 1 1   15    2    8 o   96.968   6.4730   0.7596   0.1003   0.8588   0.1425   0.6624   0.1411  102.928   8.6985   90.155   9.9049 12.77266 13.18219 
1 1 1   15    2    9 o  423.929   4.4065   14.448   0.3002   14.948   0.4288   13.967   0.4204  431.088   6.1904  416.697   6.2775 14.39099 8.816335 
1 1 1   15    2   10 o  441.362   5.0676   15.668   0.3594   14.952   0.5030   16.414   0.5138  430.934   7.2638  451.535   7.0803 -20.60086 10.14365 
1 1 1   15    2   11 o   39.187   14.225   0.1030   0.1156   0.1632   0.1622   0.0407   0.1649   47.784   16.907   39.335   16.191 8.449745 23.40893 
1 1 1   15    2   12 o   90.413   9.3732   0.6698   0.1342   0.5929   0.1884   0.7490   0.1912   83.857   14.504   94.911   12.871 -11.05441 19.39146 
1 1 1   15    2   13 o   99.227   9.5380   0.8118   0.1502   0.8377   0.2057   0.7822   0.2199   99.703   13.157   95.719   14.774 3.984589 19.78345 
1 1 1   15    2   14 o   68.168   14.788   0.4149   0.1573   0.4575   0.2297   0.3774   0.2159   69.657   19.664   63.671   19.373 5.986359 27.60357 
1 1 1   15    2   15 o   83.050   10.823   0.6069   0.1410   0.7040   0.2057   0.5208   0.1937   85.951   15.460   72.468   16.936 13.48290 22.93139 
1 1 1   15    2   16 o   58.113   14.696   0.3635   0.1373   0.4852   0.1958   0.2456   0.1927   62.539   18.310   45.097   17.874 17.44249 25.58742 
1 1 1   15    2   17 o   28.516   12.969   0.0435   0.1301   0.0121   0.1840   0.0750   0.1840   29.593   14.087   31.639   14.754 -2.045525 20.39952 
1 1 1   15    2   18 o   30.220   13.745   0.1511   0.1462   0.4160   0.2166  -0.0704   0.1981   37.456   16.915   24.838   12.380 12.61888 20.96098 
1 1 1   15    3    0 o  179.666   6.9843   2.6068   0.2010   2.6068   0.2010   2.6068   0.2010  179.666   6.9843  179.666   6.9843 0.000000 0.000000 
1 1 1   15    3    1 o  591.537   4.3452   28.125   0.4131   27.633   0.5803   28.631   0.5881  586.231   6.1598  596.728   6.1326 -10.49670 8.692088 
1 1 1   15    3    2 o  372.604   3.7938   11.158   0.2272   11.033   0.3283   11.273   0.3146  370.456   5.5153  374.473   5.2282 -4.016479 7.599532 
1 1 1   15    3    3 o  327.803   3.7502   8.6361   0.1976   8.7652   0.2799   8.5080   0.2789  330.202   5.2748  325.319   5.3343 4.882721 7.501905 
1 1 1   15    3    4 o  165.799   4.1487   2.2094   0.1105   2.2863   0.1563   2.1326   0.1563  168.633   5.7686  162.864   5.9729 5.769470 8.303714 
1 1 1   15    3    5 o  153.431   4.6270   1.8922   0.1141   1.8945   0.1594   1.8898   0.1633  153.496   6.4626  153.304   6.6302 0.1925964 9.258710 
1 1 1   15    3    6 o  707.193   4.4424   40.199   0.5049   39.835   0.7039   40.583   0.7245  703.871   6.2229  710.440   6.3461 -6.569214 8.888034 
1 1 1   15    3    7 o  548.452   4.5030   24.179   0.3969   23.875   0.5619   24.480   0.5606  544.892   6.4168  551.758   6.3231 -6.866211 9.008744 
1 1 1   15    3    8 o  260.600   4.9468   5.4598   0.2072   5.6030   0.2898   5.3101   0.2963  263.928   6.8322  256.922   7.1760 7.006744 9.908262 
1 1 1   15    3    9 o  549.563   4.3885   24.281   0.3876   24.419   0.5512   24.146   0.5451  550.961   6.2256  547.880   6.1907 3.081604 8.779696 
1 1 1   15    3   10 o  165.185   6.3384   2.1961   0.1683   2.1899   0.2274   2.2036   0.2501  164.611   8.6259  165.028   9.4715 -0.4168091 12.81077 
1 1 1   15    3   11 o  190.414   6.5660   2.9214   0.2009   2.9081   0.3020   2.9319   0.2691  189.382   9.9588  190.549   8.7880 -1.166824 13.28183 
1 1 1   15    3   12 o  198.557   6.0801   3.1810   0.1940   3.2842   0.2765   3.0810   0.2723  201.341   8.5451  194.986   8.6900 6.355408 12.18751 
1 1 1   15    3   13 o   69.814   13.330   0.4180   0.1441   0.3077   0.1850   0.5880   0.2297   59.455   17.897   81.472   18.025 -22.01731 25.40097 
1 1 1   15    3   14 o   76.798   14.240   0.5228   0.1693   0.5117   0.2333   0.5351   0.2460   73.372   19.465   74.740   20.060 -1.367767 27.95132 
1 1 1   15    3   15 o   87.608   10.541   0.6753   0.1454   0.6065   0.2045   0.7458   0.2069   78.031   16.804   88.372   15.109 -10.34132 22.59768 
1 1 1   15    3   16 o   43.688   15.284   0.2151   0.1323   0.2117   0.1902   0.2182   0.1842   42.557   17.437   42.967   17.323 -0.4101791 24.57943 
1 1 1   15    3   17 o   45.735   15.684   0.2998   0.1390   0.0956   0.1946   0.5121   0.1985   32.377   15.124   54.219   18.736 -21.84219 24.07851 
1 1 1   15    3   18 o   25.206   12.139   0.0252   0.1456   0.0711   0.2083  -0.0188   0.2036   27.419   13.488   25.624   12.736 1.794916 18.55087 
1 1 1   15    4    0 o  303.616   5.3023   7.4158   0.2585   7.4158   0.2585   7.4158   0.2585  303.616   5.3023  303.616   5.3023 0.000000 0.000000 
1 1 1   15    4    1 f  314.722   3.9233   7.9607   0.1984   7.9745   0.2804   7.9469   0.2808  314.953   5.5410  314.407   5.5574 0.5456543 7.847740 
1 1 1   15    4    2 o  566.253   3.9395   25.770   0.3585   25.623   0.5055   25.920   0.5084  564.551   5.5723  567.817   5.5718 -3.265564 7.880063 
1 1 1   15    4    3 o   64.258   6.2599   0.3351   0.0638   0.3634   0.0887   0.3048   0.0919   66.679   8.4718   60.789   9.7323 5.890118 12.90305 
1 1 1   15    4    4 o  553.937   3.8983   24.661   0.3470   24.924   0.4990   24.415   0.4829  556.808   5.5763  551.096   5.4533 5.711914 7.799611 
1 1 1   15    4    5 o  302.154   4.4482   7.3381   0.2160   7.0905   0.3079   7.5781   0.3031  296.958   6.4515  307.008   6.1433 -10.05023 8.908521 
1 1 1   15    4    6 o  895.647   5.0415   64.484   0.7256   63.779   1.0099   65.235   1.0433  890.552   7.0566  900.644   7.2085 -10.09180 10.08755 
1 1 1   15    4    7 o  375.318   4.1640   11.322   0.2511   11.181   0.3528   11.467   0.3576  372.908   5.8871  377.650   5.8924 -4.741882 8.329329 
1 1 1   15    4    8 o  401.372   4.3021   12.950   0.2775   13.028   0.3922   12.872   0.3926  402.493   6.0637  400.067   6.1074 2.425446 8.606360 
1 1 1   15    4    9 o  303.023   4.8156   7.3832   0.2345   7.3817   0.3283   7.3848   0.3351  302.887   6.7441  302.941   6.8837 -0.5416870E-01 9.636749 
1 1 1   15    4   10 o  291.711   5.3686   6.8461   0.2517   6.9292   0.3495   6.7565   0.3627  293.307   7.4144  289.592   7.7943 3.714355 10.75755 
1 1 1   15    4   11 o  114.803   8.2183   1.0694   0.1506   1.0342   0.2125   1.1048   0.2135  112.274   11.965  116.158   11.590 -3.883125 16.65796 
1 1 1   15    4   12 o   62.268   13.041   0.3294   0.1263   0.1458   0.1739   0.5344   0.1837   46.808   17.369   79.252   14.976 -32.44377 22.93376 
1 1 1   15    4   13 o   86.725   10.975   0.6293   0.1495   0.8300   0.2012   0.3816   0.2235   99.080   12.943   65.488   19.664 33.59117 23.54110 
1 1 1   15    4   14 o   65.840   14.531   0.3905   0.1496   0.4979   0.2062   0.2711   0.2174   72.875   17.769   55.242   19.571 17.63241 26.43372 
1 1 1   15    4   15 o   53.274   15.124   0.2804   0.1355   0.1743   0.1920   0.3857   0.1913   44.753   17.808   60.198   18.216 -15.44501 25.47456 
1 1 1   15    4   16 o   44.381   15.497   0.2291   0.1360   0.2396   0.1940   0.2189   0.1907   43.588   17.705   42.430   17.432 1.158020 24.84641 
1 1 1   15    4   17 o   54.675   15.892   0.4145   0.1480   0.5574   0.2154   0.2868   0.2036   54.187   19.448   39.698   17.224 14.48895 25.97860 
1 1 1   15    4   18 o   27.109   12.869   0.0911   0.1515  -0.1584   0.2170   0.3287   0.2117   23.541   11.895   33.397   15.655 -9.856470 19.66165 
1 1 1   15    5    0 f  152.367   5.8999   1.8744   0.1440   1.8744   0.1440   1.8744   0.1440  152.367   5.8999  152.367   5.8999 0.000000 0.000000 
1 1 1   15    5    1 o  273.165   3.8016   5.9970   0.1669   5.8461   0.2346   6.1516   0.2374  269.673   5.4136  276.632   5.3410 -6.958801 7.604819 
1 1 1   15    5    2 o  204.725   4.0978   3.3685   0.1348   3.3865   0.1854   3.3484   0.1963  205.245   5.6220  204.080   5.9870 1.164993 8.212846 
1 1 1   15    5    3 o  151.635   4.2711   1.8480   0.1041   1.9334   0.1462   1.7603   0.1482  155.080   5.8676  147.969   6.2309 7.111252 8.558844 
1 1 1   15    5    4 o  417.140   4.1412   13.985   0.2776   14.095   0.4014   13.885   0.3844  418.709   5.9651  415.587   5.7551 3.121674 8.288795 
1 1 1   15    5    5 o  406.984   4.1141   13.312   0.2691   13.295   0.3773   13.331   0.3838  406.658   5.7743  407.208   5.8647 -0.5501404 8.230237 
1 1 1   15    5    6 f  691.425   4.3360   38.425   0.4818   37.788   0.6568   39.168   0.7089  685.566   5.9613  697.948   6.3206 -12.38202 8.688376 
1 1 1   15    5    7 o  822.695   4.5914   54.406   0.6070   55.243   0.8668   53.599   0.8503  828.830   6.5080  816.405   6.4813 12.42456 9.184833 
1 1 1   15    5    8 o  599.332   4.3019   28.875   0.4143   28.992   0.5852   28.757   0.5867  600.412   6.0651  597.969   6.1056 2.442993 8.606027 
1 1 1   15    5    9 o  614.711   4.6262   30.383   0.4570   30.041   0.6414   30.735   0.6513  611.029   6.5322  618.048   6.5573 -7.019104 9.255688 
1 1 1   15    5   10 o  125.560   7.2651   1.2741   0.1460   0.8460   0.1978   1.7862   0.2163  101.504   12.382  148.531   9.1062 -47.02688 15.37008 
1 1 1   15    5   11 o   82.628   10.907   0.5629   0.1413   0.5830   0.1958   0.5411   0.2040   83.207   15.205   79.838   16.451 3.368439 22.40132 
1 1 1   15    5   12 o   65.919   13.248   0.3694   0.1355   0.4896   0.1986   0.2649   0.1853   75.246   16.845   56.529   18.060 18.71724 24.69675 
1 1 1   15    5   13 o   83.657   10.446   0.5851   0.1374   0.6725   0.1952   0.4994   0.1934   88.427   14.217   75.145   16.467 13.28245 21.75529 
1 1 1   15    5   14 o   38.654   15.309   0.0907   0.1413   0.1064   0.1909   0.0718   0.2101   43.147   17.549   42.560   17.952 0.5878983 25.10440 
1 1 1   15    5   15 o   86.170   11.913   0.6792   0.1606   0.4403   0.2292   0.9095   0.2250   61.805   20.120   96.731   14.957 -34.92639 25.07013 
1 1 1   15    5   16 o   42.523   15.767   0.2153   0.1433   0.3202   0.2146   0.1310   0.1924   47.093   18.800   37.449   16.485 9.644054 25.00383 
1 1 1   15    5   17 o   58.241   16.163   0.4728   0.1566   0.5549   0.2197   0.3879   0.2233   53.064   19.552   43.196   18.377 9.867737 26.83300 
1 1 1   15    5   18 o   28.172   13.161   0.1335   0.1474   0.0549   0.2243   0.1933   0.1956   26.353   13.141   29.308   14.103 -2.955696 19.27646 
1 1 1   15    6    0 o  321.191   5.3391   8.2983   0.2754   8.2983   0.2754   8.2983   0.2754  321.191   5.3391  321.191   5.3391 0.000000 0.000000 
1 1 1   15    6    1 o  725.020   3.8395   42.245   0.4473   42.198   0.6319   42.292   0.6334  724.538   5.4271  725.343   5.4339 -0.8048096 7.679866 
1 1 1   15    6    2 o  147.776   4.6063   1.7552   0.1094   1.9517   0.1569   1.5693   0.1526  155.806   6.2657  139.704   6.7974 16.10147 9.244656 
1 1 1   15    6    3 o  434.175   4.1514   15.150   0.2896   15.265   0.4224   15.049   0.3979  435.747   6.0324  432.669   5.7231 3.078522 8.315295 
1 1 1   15    6    4 o  409.259   3.8991   13.461   0.2564   13.667   0.3621   13.254   0.3632  412.332   5.4643  406.047   5.5667 6.284790 7.800475 
1 1 1   15    6    5 o  142.507   5.1716   1.6324   0.1184   1.6341   0.1671   1.6307   0.1679  142.362   7.3301  142.211   7.3704 0.1518402 10.39488 
1 1 1   15    6    6 o  493.102   4.1780   19.543   0.3311   19.298   0.4754   19.773   0.4613  489.922   6.0390  495.932   5.7881 -6.009918 8.364899 
1 1 1   15    6    7 o  134.438   5.5502   1.4531   0.1199   1.3843   0.1662   1.5278   0.1732  130.933   7.9366  137.581   7.8647 -6.647995 11.17330 
1 1 1   15    6    8 o  462.295   4.4288   17.181   0.3290   16.831   0.4709   17.514   0.4599  457.439   6.4059  466.651   6.1327 -9.212128 8.868264 
1 1 1   15    6    9 o  120.469   6.8785   1.1718   0.1326   1.0964   0.1866   1.2488   0.1885  116.171   10.095  124.112   9.5248 -7.940750 13.87880 
1 1 1   15    6   10 o  137.808   6.7844   1.5295   0.1502   1.3845   0.2088   1.6851   0.2163  130.551   10.031  144.188   9.3866 -13.63780 13.73815 
1 1 1   15    6   11 o  204.543   5.9529   3.3718   0.1957   3.7542   0.2806   3.0101   0.2730  215.551   8.1020  192.913   8.8050 22.63795 11.96532 
1 1 1   15    6   12 o   77.079   11.334   0.4962   0.1362   0.4294   0.1893   0.5678   0.1961   70.276   16.959   81.376   15.561 -11.09972 23.01641 
1 1 1   15    6   13 f   42.868   14.963   0.1436   0.1268   0.1821   0.1791   0.1050   0.1795   48.798   17.702   43.495   17.247 5.302319 24.71527 
1 1 1   15    6   14 o   53.259   16.148   0.2637   0.1502   0.0136   0.2077   0.5378   0.2175   39.294   17.216   74.567   18.288 -35.27203 25.11680 
1 1 1   15    6   15 o   33.070   14.515   0.0258   0.1482   0.2002   0.2141  -0.1348   0.2054   45.709   18.589   31.472   14.953 14.23780 23.85669 
1 1 1   15    6   16 o   37.652   14.834   0.1552   0.1320   0.2661   0.1884   0.0483   0.1850   44.237   17.629   33.376   15.288 10.86133 23.33434 
1 1 1   15    6   17 o   45.502   16.618   0.3327   0.1582   0.3896   0.2238   0.2758   0.2236   42.935   18.334   38.109   17.200 4.825478 25.13914 
1 1 1   15    6   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    0 o  376.023   6.0434   11.373   0.3650   11.373   0.3650   11.373   0.3650  376.023   6.0434  376.023   6.0434 0.000000 0.000000 
1 1 1   15    7    1 o  1235.62   4.4882  122.709   0.8912  122.560   1.2571  122.860   1.2636  1234.70   6.3357  1236.20   6.3607 -1.507568 8.977758 
1 1 1   15    7    2 f  697.544   4.0922   39.105   0.4587   38.804   0.6459   39.410   0.6515  694.775   5.7855  700.183   5.7905 -5.408569 8.185431 
1 1 1   15    7    3 o  1079.07   4.6199   93.587   0.8011   93.608   1.1281   93.565   1.1379  1079.04   6.5058  1078.78   6.5636 0.2572021 9.241604 
1 1 1   15    7    4 o  520.420   4.1102   21.767   0.3437   21.406   0.5043   22.080   0.4698  516.008   6.0817  524.099   5.5777 -8.091614 8.252131 
1 1 1   15    7    5 o  137.074   5.1691   1.5104   0.1139   1.4636   0.1562   1.5634   0.1663  134.713   7.2422  139.230   7.4609 -4.516907 10.39781 
1 1 1   15    7    6 o  367.766   4.3204   10.871   0.2553   10.622   0.3568   11.133   0.3655  363.464   6.1090  372.102   6.1129 -8.638123 8.642209 
1 1 1   15    7    7 f  157.489   5.1004   1.9940   0.1291   1.9723   0.1824   2.0158   0.1827  156.584   7.2490  158.304   7.1815 -1.719574 10.20403 
1 1 1   15    7    8 f  219.437   4.9052   3.8716   0.1730   3.9111   0.2451   3.8324   0.2442  220.481   6.9171  218.250   6.9617 2.231735 9.813813 
1 1 1   15    7    9 o  107.118   7.9300   0.9292   0.1355   0.8347   0.1860   1.0361   0.1978  100.998   11.678  112.759   11.061 -11.76176 16.08498 
1 1 1   15    7   10 o  360.543   5.2105   10.461   0.3019   10.852   0.4363   10.101   0.4181  366.940   7.3998  354.022   7.3494 12.91730 10.42934 
1 1 1   15    7   11 o   68.241   12.107   0.3903   0.1279   0.4625   0.1781   0.3133   0.1838   73.702   15.526   60.886   17.719 12.81572 23.55865 
1 1 1   15    7   12 o  119.957   7.9912   1.1734   0.1532   1.0695   0.2136   1.2834   0.2198  113.484   11.886  124.663   11.087 -11.17907 16.25473 
1 1 1   15    7   13 f   75.927   11.996   0.4926   0.1415   0.3774   0.1968   0.6160   0.2036   64.460   18.200   83.493   15.753 -19.03362 24.07055 
1 1 1   15    7   14 o   72.573   14.476   0.4839   0.1629   0.4380   0.2504   0.5176   0.2145   65.134   21.017   72.479   18.387 -7.345535 27.92475 
1 1 1   15    7   15 o   77.916   12.918   0.5804   0.1561   0.4930   0.2236   0.6636   0.2180   64.156   19.749   77.985   17.789 -13.82934 26.57931 
1 1 1   15    7   16 o   45.234   15.568   0.2526   0.1370   0.1861   0.1897   0.3252   0.1981   39.271   16.826   46.988   18.272 -7.716949 24.83923 
1 1 1   15    7   17 o   21.720   10.733  -0.1569   0.1370  -0.0195   0.1941  -0.2936   0.1935   28.343   13.739   23.014   11.579 5.328711 17.96728 
1 1 1   15    8    0 o  104.027   7.8327   0.8847   0.1292   0.8847   0.1292   0.8847   0.1292  104.027   7.8327  104.027   7.8327 0.000000 0.000000 
1 1 1   15    8    1 o  363.041   4.2575   10.592   0.2484   10.681   0.3768   10.524   0.3303  364.503   6.4326  361.835   5.6806 2.668732 8.581873 
1 1 1   15    8    2 o  582.252   4.3524   27.247   0.4072   27.096   0.5521   27.426   0.6032  580.578   5.9173  584.081   6.4261 -3.502991 8.735538 
1 1 1   15    8    3 o  516.449   3.8929   21.435   0.3231   21.707   0.4560   21.161   0.4578  519.664   5.4610  513.080   5.5522 6.584412 7.787766 
1 1 1   15    8    4 o   98.519   6.1987   0.7834   0.0976   0.6699   0.1345   0.9100   0.1420   90.769   9.3521  106.037   8.4025 -15.26775 12.57239 
1 1 1   15    8    5 o  502.805   4.0614   20.319   0.3282   20.353   0.4616   20.284   0.4666  503.163   5.7091  502.304   5.7804 0.8591309 8.124496 
1 1 1   15    8    6 o  402.870   4.5432   13.046   0.2941   13.071   0.4155   13.021   0.4164  403.175   6.4130  402.409   6.4398 0.7660217 9.088291 
1 1 1   15    8    7 o  670.536   4.2871   36.142   0.4619   36.379   0.6535   35.904   0.6531  672.600   6.0457  668.187   6.0827 4.413025 8.576095 
1 1 1   15    8    8 o  167.607   5.5659   2.2592   0.1499   2.2645   0.2105   2.2538   0.2135  167.729   7.8102  167.326   7.9413 0.4031982 11.13837 
1 1 1   15    8    9 o  142.360   6.6346   1.6313   0.1518   1.6721   0.2141   1.5902   0.2152  143.702   9.3234  140.085   9.6161 3.616714 13.39390 
1 1 1   15    8   10 o  167.438   6.6995   2.2591   0.1803   2.0144   0.2525   2.5133   0.2574  157.520   10.029  176.159   9.1241 -18.63963 13.55803 
1 1 1   15    8   11 o   50.345   14.875   0.2120   0.1287   0.4508   0.1840  -0.0166   0.1801   72.525   16.199   37.498   16.233 35.02699 22.93302 
1 1 1   15    8   12 o  142.421   7.5974   1.6515   0.1733   1.6065   0.2402   1.7002   0.2501  139.531   10.798  143.524   10.926 -3.992554 15.36126 
1 1 1   15    8   13 o   67.523   13.112   0.3979   0.1371   0.6527   0.1955   0.1508   0.1925   86.240   14.626   46.884   18.073 39.35570 23.24951 
1 1 1   15    8   14 f  109.561   9.4495   1.0239   0.1647   0.9336   0.2313   1.1169   0.2348  100.614   14.740  111.367   13.385 -10.75338 19.91052 
1 1 1   15    8   15 o   52.044   15.615   0.2899   0.1410   0.0453   0.1956   0.5545   0.2034   36.348   16.272   69.919   18.000 -33.57172 24.26421 
1 1 1   15    8   16 o   29.783   13.381   0.0351   0.1336  -0.0198   0.1951   0.0836   0.1832   31.015   14.689   34.189   15.487 -3.173811 21.34510 
1 1 1   15    8   17 o   35.930   14.829   0.1928   0.1388   0.0614   0.1948   0.3282   0.1978   30.183   14.403   40.430   17.249 -10.24751 22.47158 
1 1 1   15    9    0 o  405.106   5.4343   13.197   0.3536   13.197   0.3536   13.197   0.3536  405.106   5.4343  405.106   5.4343 0.000000 0.000000 
1 1 1   15    9    1 o  495.414   4.0604   19.725   0.3233   19.919   0.4592   19.534   0.4551  497.789   5.7403  492.966   5.7454 4.823212 8.121570 
1 1 1   15    9    2 o  546.339   4.1099   23.989   0.3608   23.678   0.5048   24.313   0.5160  542.738   5.7876  549.954   5.8386 -7.216431 8.221012 
1 1 1   15    9    3 f  372.746   4.4159   11.167   0.2645   10.912   0.3681   11.439   0.3804  368.421   6.2171  377.208   6.2751 -8.787750 8.833420 
1 1 1   15    9    4 o  305.420   4.1191   7.4970   0.2022   7.4514   0.2828   7.5447   0.2892  304.453   5.7793  306.350   5.8738 -1.897369 8.240257 
1 1 1   15    9    5 o   67.594   8.2041   0.3729   0.0873   0.3652   0.1221   0.3810   0.1249   66.346   11.884   67.789   11.898 -1.443588 16.81659 
1 1 1   15    9    6 o  404.084   4.3554   13.125   0.2828   12.733   0.4051   13.497   0.3950  397.931   6.3351  409.705   5.9997 -11.77423 8.725222 
1 1 1   15    9    7 o  552.382   4.4641   24.529   0.3963   24.598   0.5435   24.449   0.5790  553.052   6.1155  551.336   6.5347 1.716125 8.949935 
1 1 1   15    9    8 o  158.201   6.1296   2.0134   0.1558   1.9150   0.2141   2.1241   0.2272  153.950   8.6916  162.158   8.7507 -8.207443 12.33363 
1 1 1   15    9    9 o  183.043   5.9705   2.6965   0.1756   2.6163   0.2468   2.7787   0.2499  180.147   8.5263  185.666   8.3768 -5.518707 11.95274 
1 1 1   15    9   10 o  417.003   5.2659   14.000   0.3529   14.466   0.4929   13.511   0.5055  423.496   7.2422  409.181   7.6869 14.31567 10.56117 
1 1 1   15    9   11 o  116.953   8.2928   1.1136   0.1548   1.1191   0.2203   1.1083   0.2177  116.433   11.945  115.887   11.854 0.5466843 16.82903 
1 1 1   15    9   12 o  112.439   8.3291   1.0356   0.1494   1.1586   0.2132   0.9167   0.2095  118.033   11.380  104.403   12.752 13.62949 17.09201 
1 1 1   15    9   13 o   67.570   12.585   0.3985   0.1316   0.5040   0.1889   0.2989   0.1835   74.499   16.238   57.292   17.933 17.20646 24.19284 
1 1 1   15    9   14 o   40.385   15.221   0.1332   0.1346   0.0481   0.1906   0.2178   0.1901   38.535   16.691   48.484   18.126 -9.948944 24.64020 
1 1 1   15    9   15 o   45.049   15.852   0.2197   0.1424   0.3148   0.2041   0.1295   0.1989   50.581   18.806   39.825   17.150 10.75523 25.45184 
1 1 1   15    9   16 f   36.265   14.687   0.1455   0.1330   0.1373   0.1886   0.1536   0.1877   36.422   16.161   37.156   16.321 -0.7339783 22.96828 
1 1 1   15    9   17 o   27.292   12.764   0.0354   0.1393   0.1442   0.1996  -0.0682   0.1947   32.164   15.117   26.522   13.046 5.642233 19.96758 
1 1 1   15   10    0 o  240.298   6.5702   4.6518   0.2533   4.6518   0.2533   4.6518   0.2533  240.298   6.5702  240.298   6.5702 0.000000 0.000000 
1 1 1   15   10    1 o  283.155   4.6135   6.4439   0.2099   6.5215   0.2965   6.3659   0.2973  284.818   6.4779  281.396   6.5739 3.421844 9.229292 
1 1 1   15   10    2 o  158.050   4.9175   2.0078   0.1249   1.9680   0.1749   2.0491   0.1784  156.452   6.9572  159.644   6.9539 -3.192154 9.836658 
1 1 1   15   10    3 o  554.346   3.9607   24.697   0.3528   24.059   0.4911   25.377   0.5073  547.083   5.5856  561.868   5.6182 -14.78516 7.922331 
1 1 1   15   10    4 o  374.295   4.1172   11.260   0.2476   11.156   0.3479   11.366   0.3526  372.527   5.8108  376.005   5.8360 -3.477570 8.235512 
1 1 1   15   10    5 o  416.576   4.3225   13.948   0.2894   13.771   0.4078   14.127   0.4106  413.859   6.1317  419.177   6.0962 -5.318756 8.646478 
1 1 1   15   10    6 o  675.055   4.5062   36.631   0.4888   36.058   0.6826   37.233   0.7004  669.622   6.3431  680.438   6.4055 -10.81592 9.014687 
1 1 1   15   10    7 o  220.816   5.5280   3.9209   0.1962   3.8460   0.2618   4.0168   0.2962  218.625   7.4512  223.390   8.2517 -4.764893 11.11803 
1 1 1   15   10    8 o  589.290   5.0353   27.927   0.4768   27.936   0.6766   27.919   0.6721  589.109   7.1469  588.943   7.1017 0.1661377 10.07529 
1 1 1   15   10    9 f  113.909   8.0913   1.0513   0.1471   1.1614   0.2118   0.9487   0.2045  119.325   11.178  107.600   12.036 11.72527 16.42558 
1 1 1   15   10   10 o  168.998   6.2691   2.3023   0.1703   2.3528   0.2406   2.2518   0.2409  170.343   8.8213  166.600   9.0321 3.742767 12.62515 
1 1 1   15   10   11 o  191.027   6.3611   2.9483   0.1953   2.8981   0.2780   2.9972   0.2744  188.837   9.1598  192.102   8.8883 -3.266037 12.76338 
1 1 1   15   10   12 o   30.722   13.169   0.0012   0.1163  -0.1956   0.1623   0.2085   0.1666   27.727   13.208   50.527   17.172 -22.79947 21.66418 
1 1 1   15   10   13 o   79.274   10.790   0.5376   0.1339   0.4737   0.1845   0.6085   0.1945   71.686   16.377   82.113   15.306 -10.42635 22.41611 
1 1 1   15   10   14 o   43.542   15.557   0.1742   0.1377   0.0572   0.1893   0.3055   0.2006   38.463   16.648   54.117   18.826 -15.65331 25.13087 
1 1 1   15   10   15 o   36.877   15.135   0.1173   0.1436   0.2213   0.2073   0.0215   0.1990   44.217   18.172   34.776   15.903 9.441341 24.14784 
1 1 1   15   10   16 f   31.070   13.836   0.0589   0.1394  -0.0903   0.1895   0.2352   0.2060   28.457   13.740   40.774   17.504 -12.31733 22.25309 
1 1 1   15   10   17 f   31.770   14.408   0.1498   0.1591   0.3661   0.2219  -0.0790   0.2283   38.355   17.239   26.887   13.383 11.46793 21.82421 
1 1 1   15   11    0 o  617.449   5.5160   30.649   0.5472   30.649   0.5472   30.649   0.5472  617.449   5.5160  617.449   5.5160 0.000000 0.000000 
1 1 1   15   11    1 o  149.611   4.5059   1.7990   0.1083   1.7237   0.1516   1.8775   0.1549  146.428   6.4421  152.823   6.3063 -6.394882 9.014954 
1 1 1   15   11    2 o  799.152   4.0325   51.326   0.5179   50.748   0.7245   51.930   0.7405  794.555   5.6741  803.747   5.7333 -9.192017 8.066295 
1 1 1   15   11    3 o  297.943   4.7356   7.1349   0.2267   7.0567   0.3177   7.2160   0.3237  296.258   6.6738  299.582   6.7230 -3.323639 9.473001 
1 1 1   15   11    4 o  789.417   4.9495   50.092   0.6279   49.018   0.9083   51.075   0.8689  780.730   7.2399  796.987   6.7843 -16.25726 9.921821 
1 1 1   15   11    5 o  188.599   4.7977   2.8592   0.1454   2.9170   0.2055   2.8012   0.2058  190.457   6.7136  186.634   6.8616 3.822128 9.599665 
1 1 1   15   11    6 o  226.157   5.0776   4.1120   0.1845   4.3719   0.2614   3.8540   0.2605  233.133   6.9782  218.874   7.4068 14.25928 10.17625 
1 1 1   15   11    7 o  617.279   5.2039   30.640   0.5162   30.108   0.7195   31.204   0.7411  611.664   7.3195  622.687   7.4058 -11.02307 10.41251 
1 1 1   15   11    8 o  151.984   6.6281   1.8593   0.1619   1.9002   0.2296   1.8188   0.2282  153.230   9.3710  149.884   9.5252 3.345734 13.36209 
1 1 1   15   11    9 o  147.662   6.7698   1.7568   0.1606   1.7485   0.2288   1.7649   0.2256  146.776   9.7575  147.492   9.5683 -0.7158813 13.66603 
1 1 1   15   11   10 o  117.250   8.0311   1.1165   0.1504   1.1366   0.2132   1.0966   0.2123  117.673   11.417  115.529   11.589 2.143997 16.26800 
1 1 1   15   11   11 o  162.723   7.1262   2.1442   0.1863   2.1185   0.2618   2.1707   0.2653  160.784   10.186  162.758   10.194 -1.974716 14.41074 
1 1 1   15   11   12 o   80.233   11.817   0.5462   0.1478   0.5459   0.2178   0.5465   0.2012   77.896   17.789   78.461   16.484 -0.5654449 24.25235 
1 1 1   15   11   13 o   78.004   12.235   0.5335   0.1483   0.7285   0.2247   0.3829   0.1975   88.761   16.353   63.023   18.371 25.73877 24.59536 
1 1 1   15   11   14 o   56.231   15.326   0.3159   0.1423   0.2679   0.2066   0.3593   0.1962   50.692   18.907   57.528   18.608 -6.836014 26.52806 
1 1 1   15   11   15 o   40.131   15.343   0.1682   0.1380   0.3423   0.1972   0.0012   0.1931   51.525   18.597   33.418   15.422 18.10668 24.15910 
1 1 1   15   11   16 o   32.208   14.220   0.0817   0.1442   0.0102   0.2012   0.1573   0.2069   31.621   14.958   36.903   16.610 -5.282137 22.35221 
1 1 1   15   12    0 o  110.958   7.3876   1.0029   0.1304   1.0029   0.1304   1.0029   0.1304  110.958   7.3876  110.958   7.3876 0.000000 0.000000 
1 1 1   15   12    1 o  846.917   4.0412   57.645   0.5500   57.225   0.7722   58.077   0.7835  843.731   5.6954  849.992   5.7363 -6.261719 8.083483 
1 1 1   15   12    2 o  365.363   4.4075   10.729   0.2588   10.491   0.3602   10.982   0.3720  361.242   6.2055  369.602   6.2629 -8.359375 8.816558 
1 1 1   15   12    3 o  549.913   5.0517   24.308   0.4464   24.169   0.6249   24.452   0.6380  548.239   7.0926  551.432   7.1997 -3.192932 10.10647 
1 1 1   15   12    4 o  419.369   4.4577   14.136   0.3004   13.804   0.4231   14.473   0.4266  414.345   6.3541  424.274   6.2576 -9.929626 8.918048 
1 1 1   15   12    5 o  638.473   4.3421   32.767   0.4455   33.717   0.6502   31.926   0.6116  647.532   6.2489  630.118   6.0400 17.41443 8.690831 
1 1 1   15   12    6 o  284.691   5.1453   6.5165   0.2354   6.0507   0.3376   6.9571   0.3284  274.218   7.6614  294.079   6.9485 -19.86087 10.34307 
1 1 1   15   12    7 o  357.870   5.4699   10.300   0.3146   10.336   0.4900   10.276   0.4103  358.236   8.5119  357.317   7.1450 0.9192505 11.11319 
1 1 1   15   12    8 o  354.915   5.5276   10.135   0.3153   9.7654   0.4567   10.472   0.4357  348.086   8.1650  360.548   7.5202 -12.46249 11.10052 
1 1 1   15   12    9 o  180.586   6.1925   2.6274   0.1797   2.5345   0.2500   2.7266   0.2585  177.124   8.7837  183.720   8.7549 -6.595352 12.40171 
1 1 1   15   12   10 o  207.989   6.3883   3.4915   0.2135   3.3866   0.3104   3.5857   0.2941  204.297   9.4560  210.373   8.7007 -6.076294 12.84987 
1 1 1   15   12   11 o  233.845   6.2179   4.4238   0.2337   4.5606   0.3225   4.2725   0.3390  236.746   8.4760  228.885   9.2177 7.861099 12.52233 
1 1 1   15   12   12 o   75.333   10.546   0.4795   0.1242   0.5798   0.1816   0.3914   0.1702   81.424   14.406   65.997   16.172 15.42715 21.65802 
1 1 1   15   12   13 o   59.266   14.236   0.3241   0.1339   0.4367   0.2049   0.2403   0.1768   66.480   18.503   51.019   17.680 15.46054 25.59230 
1 1 1   15   12   14 o   97.921   10.163   0.8513   0.1576   0.8305   0.2339   0.8686   0.2133   89.911   16.805   94.595   14.492 -4.684868 22.19075 
1 1 1   15   12   15 o   54.312   15.605   0.3334   0.1434   0.3735   0.2043   0.2943   0.2014   52.854   18.944   47.691   18.456 5.163033 26.44830 
1 1 1   15   12   16 o   28.723   13.063   0.0298   0.1320   0.0222   0.1794   0.0387   0.1950   30.728   14.407   31.863   14.965 -1.134602 20.77246 
1 1 1   15   13    0 o  627.773   6.1188   31.688   0.6171   31.688   0.6171   31.688   0.6171  627.773   6.1188  627.773   6.1188 0.000000 0.000000 
1 1 1   15   13    1 o  455.906   4.2413   16.705   0.3107   16.656   0.4311   16.758   0.4483  455.179   5.8935  456.566   6.1100 -1.386505 8.489151 
1 1 1   15   13    2 o  604.904   4.7522   29.411   0.4619   29.220   0.6031   29.681   0.7186  602.867   6.2252  607.532   7.3600 -4.665039 9.639646 
1 1 1   15   13    3 o  252.320   4.7184   5.1174   0.1913   5.3513   0.2718   4.8876   0.2693  257.978   6.5563  246.542   6.7983 11.43652 9.444719 
1 1 1   15   13    4 o  645.569   4.1995   33.497   0.4357   33.635   0.6161   33.360   0.6162  646.782   5.9275  644.138   5.9525 2.644470 8.400469 
1 1 1   15   13    5 o  598.502   4.4820   28.794   0.4311   28.287   0.6029   29.325   0.6166  593.072   6.3254  603.857   6.3546 -10.78540 8.966183 
1 1 1   15   13    6 o  142.174   6.5468   1.6261   0.1496   1.4346   0.1991   1.8744   0.2267  133.131   9.3637  152.270   9.3091 -19.13892 13.20374 
1 1 1   15   13    7 o  701.913   5.2424   39.627   0.5913   38.765   0.8901   40.308   0.7911  693.767   7.9841  707.642   6.9568 -13.87518 10.58978 
1 1 1   15   13    8 o   33.832   13.650   0.0410   0.1144  -0.2191   0.1604   0.3109   0.1634   27.190   13.001   60.741   16.367 -33.55011 20.90184 
1 1 1   15   13    9 o  286.445   5.5050   6.6091   0.2534   6.4629   0.3535   6.7636   0.3635  282.912   7.7748  289.410   7.8152 -6.498291 11.02382 
1 1 1   15   13   10 o   97.554   9.0135   0.7789   0.1397   0.5511   0.1910   1.0407   0.2048   80.392   15.348  112.315   11.511 -31.92243 19.18473 
1 1 1   15   13   11 o   53.771   15.239   0.2502   0.1377   0.2442   0.1771   0.2593   0.2189   54.019   17.693   56.572   19.668 -2.553680 26.45507 
1 1 1   15   13   12 o   74.949   11.424   0.4813   0.1332   0.3440   0.1927   0.6071   0.1844   61.102   18.238   83.005   14.344 -21.90279 23.20314 
1 1 1   15   13   13 o   68.193   12.637   0.4200   0.1334   0.4245   0.1863   0.4152   0.1911   65.563   17.393   64.546   17.832 1.017365 24.90988 
1 1 1   15   13   14 o   29.291   13.355  -0.0316   0.1390  -0.1540   0.2013   0.0799   0.1922   30.433   14.556   38.397   16.698 -7.963705 22.15134 
1 1 1   15   13   15 o   41.978   15.747   0.1972   0.1437   0.4228   0.1943  -0.0756   0.2136   57.044   18.522   31.809   15.152 25.23571 23.93036 
1 1 1   15   13   16 o   32.841   14.298   0.1119   0.1413  -0.1107   0.1959   0.3532   0.2039   27.350   13.377   44.715   18.158 -17.36549 22.55307 
1 1 1   15   14    0 o  103.790   8.6927   0.8844   0.1426   0.8844   0.1426   0.8844   0.1426  103.790   8.6927  103.790   8.6927 0.000000 0.000000 
1 1 1   15   14    1 o  527.472   4.2275   22.362   0.3583   22.343   0.5458   22.376   0.4751  527.156   6.4426  527.579   5.6036 -0.4235229 8.538629 
1 1 1   15   14    2 o  537.397   4.5635   23.213   0.3941   23.592   0.5699   22.865   0.5455  541.671   6.5477  533.269   6.3659 8.401855 9.132224 
1 1 1   15   14    3 o  106.370   6.1441   0.9128   0.1046   0.8350   0.1445   0.9983   0.1515  101.473   8.9548  111.062   8.5550 -9.588135 12.38458 
1 1 1   15   14    4 o  463.651   4.5800   17.281   0.3412   16.690   0.4590   18.010   0.5103  455.578   6.2692  473.217   6.7103 -17.63867 9.183143 
1 1 1   15   14    5 o  355.830   4.7499   10.179   0.2716   10.199   0.3764   10.157   0.3923  356.089   6.5775  355.337   6.8708 0.7518005 9.511634 
1 1 1   15   14    6 o  174.562   6.0776   2.4513   0.1705   2.4757   0.2375   2.4253   0.2449  175.333   8.4278  173.297   8.8241 2.036377 12.20216 
1 1 1   15   14    7 f  181.852   5.9398   2.6613   0.1736   2.7560   0.2567   2.5815   0.2356  184.899   8.6387  178.979   8.1925 5.920807 11.90568 
1 1 1   15   14    8 o  235.716   5.7430   4.4738   0.2175   4.6522   0.3021   4.2817   0.3135  240.151   7.8279  230.313   8.4710 9.838181 11.53401 
1 1 1   15   14    9 o   42.938   14.391   0.1426   0.1170   0.0782   0.1624   0.2120   0.1687   41.311   16.397   51.880   17.279 -10.56887 23.82036 
1 1 1   15   14   10 o  139.053   7.8887   1.5726   0.1756   1.6131   0.2229   1.5064   0.2848  140.345   9.9494  134.581   13.345 5.764038 16.64575 
1 1 1   15   14   11 o   40.932   15.270   0.1141   0.1348   0.1702   0.1766   0.0361   0.2085   47.955   17.554   42.077   17.824 5.878483 25.01670 
1 1 1   15   14   12 o   63.568   13.715   0.3611   0.1360   0.5477   0.1940   0.1808   0.1907   77.383   16.124   48.105   18.120 29.27748 24.25539 
1 1 1   15   14   13 o   37.410   14.437   0.1046   0.1229   0.0924   0.1729   0.1170   0.1748   39.702   16.482   41.279   16.793 -1.576389 23.53022 
1 1 1   15   14   14 f   55.485   15.914   0.3272   0.1493   0.4910   0.2273   0.2030   0.1979   63.454   19.977   44.801   17.995 18.65250 26.88620 
1 1 1   15   14   15 o   27.715   12.877  -0.0362   0.1381   0.0847   0.2005  -0.1454   0.1906   36.317   16.348   28.274   13.683 8.042852 21.31869 
1 1 1   15   14   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15    0 o  372.996   5.9665   11.193   0.3574   11.193   0.3574   11.193   0.3574  372.996   5.9665  372.996   5.9665 0.000000 0.000000 
1 1 1   15   15    1 o  178.132   4.4330   2.5504   0.1269   2.3741   0.1770   2.7371   0.1821  171.831   6.4082  184.506   6.1409 -12.67482 8.875580 
1 1 1   15   15    2 o  464.007   4.4261   17.306   0.3300   17.185   0.4877   17.408   0.4482  462.288   6.5654  465.298   5.9948 -3.010834 8.890513 
1 1 1   15   15    3 o  540.690   5.0237   23.502   0.4365   23.813   0.5751   23.079   0.6704  544.158   6.5766  535.606   7.7891 8.552246 10.19420 
1 1 1   15   15    4 o  493.943   4.8220   19.615   0.3827   19.872   0.5200   19.310   0.5654  497.057   6.5103  489.933   7.1813 7.123840 9.693056 
1 1 1   15   15    5 o  325.004   5.4138   8.4944   0.2828   7.8097   0.3762   9.3836   0.4287  311.507   7.5145  341.434   7.8134 -29.92719 10.84057 
1 1 1   15   15    6 o  456.777   4.9473   16.780   0.3631   16.665   0.5180   16.891   0.5092  454.990   7.0851  458.080   6.9175 -3.090179 9.902013 
1 1 1   15   15    7 o  210.765   6.0308   3.5761   0.2043   3.4998   0.2995   3.6426   0.2793  208.263   8.9476  212.543   8.1781 -4.279709 12.12194 
1 1 1   15   15    8 o  151.452   6.3712   1.8487   0.1551   2.0623   0.2214   1.6428   0.2173  159.525   8.6673  142.184   9.5651 17.34048 12.90792 
1 1 1   15   15    9 o  190.453   6.1581   2.9267   0.1885   2.7263   0.2661   3.1285   0.2670  183.377   9.0292  196.546   8.4537 -13.16943 12.36891 
1 1 1   15   15   10 o   46.033   13.880   0.1779   0.1112   0.0839   0.1619   0.2618   0.1530   41.234   16.372   55.258   16.188 -14.02353 23.02355 
1 1 1   15   15   11 o   75.830   11.455   0.4886   0.1352   0.2226   0.1791   0.8417   0.2063   51.716   17.799   99.152   13.282 -47.43598 22.20835 
1 1 1   15   15   12 o   74.352   11.775   0.4827   0.1360   0.3278   0.1897   0.6464   0.1951   58.643   18.216   84.426   14.923 -25.78285 23.54835 
1 1 1   15   15   13 o   55.673   14.396   0.2988   0.1298   0.2998   0.1844   0.2978   0.1826   53.898   18.067   53.772   17.980 0.1263390 25.48953 
1 1 1   15   15   14 o   48.566   16.270   0.2548   0.1495   0.1875   0.2145   0.3184   0.2086   43.903   18.301   51.703   19.053 -7.800694 26.41876 
1 1 1   15   15   15 o   32.355   14.154   0.0642   0.1399  -0.0636   0.1972   0.1938   0.1986   30.621   14.578   40.688   17.320 -10.06705 22.63851 
1 1 1   15   16    0 o   87.633   9.0670   0.6374   0.1246   0.6374   0.1246   0.6374   0.1246   87.633   9.0670   87.633   9.0670 0.000000 0.000000 
1 1 1   15   16    1 o  292.200   5.2374   6.8641   0.2459   6.7503   0.3394   6.9898   0.3568  289.694   7.2909  294.777   7.5328 -5.083679 10.48336 
1 1 1   15   16    2 o  386.357   4.1542   11.998   0.2579   12.512   0.3677   11.500   0.3619  394.473   5.7998  378.182   5.9552 16.29047 8.312753 
1 1 1   15   16    3 o  200.069   4.8721   3.2180   0.1566   3.1809   0.2199   3.2563   0.2232  198.855   6.8822  201.197   6.9022 -2.341660 9.747087 
1 1 1   15   16    4 o  653.213   4.8281   34.306   0.5068   33.804   0.7014   34.855   0.7331  648.217   6.7334  658.183   6.9313 -9.966919 9.663416 
1 1 1   15   16    5 o  419.636   4.8797   14.161   0.3291   14.472   0.5119   13.942   0.4296  423.973   7.5127  416.253   6.4225 7.719086 9.883725 
1 1 1   15   16    6 o  417.324   5.0036   14.010   0.3356   14.142   0.5131   13.911   0.4436  418.967   7.6209  415.671   6.6405 3.295929 10.10811 
1 1 1   15   16    7 o  146.293   7.1672   1.7252   0.1685   1.4232   0.2504   1.9750   0.2278  131.972   11.937  156.110   9.1187 -24.13785 15.02162 
1 1 1   15   16    8 o  294.332   5.8426   6.9818   0.2763   6.4249   0.4179   7.4146   0.3684  281.713   9.2310  303.008   7.5657 -21.29443 11.93532 
1 1 1   15   16    9 o  187.437   6.7137   2.8395   0.2022   2.8696   0.3019   2.8149   0.2724  187.491   10.056  186.170   9.1039 1.320831 13.56480 
1 1 1   15   16   10 o  108.817   8.7154   0.9720   0.1511   0.9644   0.2329   0.9776   0.1986  106.678   13.916  108.264   11.597 -1.586639 18.11496 
1 1 1   15   16   11 o   72.698   12.512   0.4575   0.1409   0.4411   0.2249   0.4682   0.1808   68.660   19.480   72.077   16.024 -3.416634 25.22361 
1 1 1   15   16   12 o   31.316   13.721  -0.0042   0.1320  -0.2585   0.2200   0.1388   0.1649   30.963   14.914   43.071   16.694 -12.10776 22.38534 
1 1 1   15   16   13 o   44.401   15.740   0.1873   0.1407   0.3453   0.2221   0.0814   0.1818   55.984   19.785   38.896   16.565 17.08788 25.80345 
1 1 1   15   16   14 o   36.026   15.119   0.0905   0.1478  -0.0028   0.2244   0.1620   0.1965   36.058   16.634   41.945   17.505 -5.886921 24.14759 
1 1 1   15   16   15 o   43.279   16.847   0.2457   0.1686   0.1676   0.2725   0.2941   0.2145   39.255   18.187   44.690   18.439 -5.434956 25.89878 
1 1 1   15   17    0 o  278.255   9.6761   6.2553   0.4315   6.2553   0.4315   6.2553   0.4315  278.255   9.6761  278.255   9.6761 0.000000 0.000000 
1 1 1   15   17    1 o  261.932   5.1540   5.5161   0.2169   5.3297   0.2994   5.7220   0.3147  257.390   7.2393  266.690   7.3441 -9.300446 10.31230 
1 1 1   15   17    2 o  462.930   4.2739   17.227   0.3179   16.845   0.4377   17.654   0.4626  457.664   5.9516  468.519   6.1441 -10.85498 8.554027 
1 1 1   15   17    3 o  315.787   4.5495   8.0173   0.2309   8.1174   0.3265   7.9172   0.3265  317.660   6.3958  313.715   6.4768 3.944519 9.102470 
1 1 1   15   17    4 o  414.886   4.7429   13.841   0.3162   13.947   0.4387   13.726   0.4562  416.327   6.5575  412.989   6.8738 3.337708 9.499927 
1 1 1   15   17    5 o  368.167   4.9331   10.902   0.2919   10.908   0.4167   10.897   0.4089  368.072   7.0445  367.885   6.9173 0.1872253 9.872910 
1 1 1   15   17    6 o  167.783   5.9678   2.2664   0.1609   2.4450   0.2308   2.0975   0.2244  174.114   8.2496  161.000   8.7067 13.11327 11.99426 
1 1 1   15   17    7 f  302.184   5.4703   7.3535   0.2656   7.8238   0.3971   6.9727   0.3574  311.313   7.9380  293.955   7.5652 17.35825 10.96560 
1 1 1   15   17    8 o  287.581   5.9215   6.6694   0.2737   7.4060   0.3727   5.8075   0.4031  302.673   7.6618  267.621   9.3740 35.05261 12.10681 
1 1 1   15   17    9 o   90.277   9.2160   0.6701   0.1318   0.6260   0.1862   0.7145   0.1867   85.969   13.956   92.275   12.944 -6.306580 19.03497 
1 1 1   15   17   10 o  246.509   6.6494   4.9356   0.2634   5.2142   0.3668   4.6389   0.3785  252.217   9.0492  237.426   9.9211 14.79131 13.42820 
1 1 1   15   17   11 o   96.792   9.0932   0.7834   0.1398   1.0396   0.2009   0.5430   0.1946  110.409   11.492   77.163   16.209 33.24566 19.86964 
1 1 1   15   17   12 o   57.045   15.151   0.3088   0.1412   0.2954   0.2009   0.3218   0.1986   54.808   18.855   56.816   18.739 -2.008030 26.58306 
1 1 1   15   17   13 o   92.261   10.575   0.7574   0.1540   0.9389   0.2277   0.6047   0.2089   98.543   14.841   76.240   17.434 22.30347 22.89524 
1 1 1   15   17   14 o   39.212   15.901   0.1400   0.1562   0.0995   0.2268   0.1765   0.2153   39.566   17.630   42.667   18.095 -3.100189 25.26351 
1 1 1   15   18    0 o  1187.94   8.8456  113.632   1.6884  113.632   1.6884  113.632   1.6884  1187.94   8.8456  1187.94   8.8456 0.000000 0.000000 
1 1 1   15   18    1 o  266.754   5.1086   5.7217   0.2190   5.2590   0.3011   6.2413   0.3191  255.637   7.3298  278.504   7.1291 -22.86635 10.22500 
1 1 1   15   18    2 o  323.991   5.1649   8.4413   0.2689   8.1833   0.3692   8.7329   0.3925  318.877   7.2042  329.396   7.4148 -10.51913 10.33828 
1 1 1   15   18    3 o  606.856   4.2510   29.609   0.4146   29.379   0.5832   29.844   0.5894  604.305   6.0056  609.062   6.0219 -4.756409 8.504743 
1 1 1   15   18    4 o  124.062   6.1503   1.2386   0.1226   1.2472   0.1727   1.2299   0.1741  124.091   8.7167  123.206   8.8523 0.8848953 12.42352 
1 1 1   15   18    5 o  369.680   5.1665   10.996   0.3069   11.097   0.4398   10.900   0.4286  371.108   7.3740  367.819   7.2507 3.289581 10.34159 
1 1 1   15   18    6 o   85.525   8.7270   0.5967   0.1183   0.6527   0.1694   0.5435   0.1652   88.890   12.179   80.776   13.180 8.113609 17.94521 
1 1 1   15   18    7 o  281.217   5.5806   6.3718   0.2522   6.2996   0.3697   6.4346   0.3449  279.165   8.2417  282.266   7.6030 -3.101074 11.21299 
1 1 1   15   18    8 o  233.463   5.6595   4.3970   0.2123   4.4864   0.3007   4.3082   0.2998  235.366   7.9511  230.610   8.0906 4.755463 11.34360 
1 1 1   15   18    9 o   73.390   11.037   0.4518   0.1261   0.3935   0.1814   0.5063   0.1755   66.951   16.868   76.653   14.785 -9.702812 22.43059 
1 1 1   15   18   10 o  112.124   8.0707   1.0345   0.1444   0.9373   0.2034   1.1333   0.2052  105.085   12.277  116.197   11.123 -11.11149 16.56640 
1 1 1   15   18   11 o   53.143   13.869   0.2556   0.1197   0.4430   0.1735   0.0854   0.1653   69.204   15.932   40.071   16.320 29.13340 22.80730 
1 1 1   15   18   12 o   57.730   14.941   0.3184   0.1397   0.3974   0.2018   0.2456   0.1936   62.166   18.685   50.673   18.402 11.49290 26.22531 
1 1 1   15   18   13 o   51.983   15.257   0.2720   0.1358   0.4466   0.1955   0.1092   0.1887   64.231   18.142   40.375   17.021 23.85601 24.87681 
1 1 1   15   18   14 o   33.170   14.316   0.0615   0.1392  -0.1457   0.1992   0.2593   0.1946   29.480   14.198   46.479   18.100 -16.99898 23.00386 
1 1 1   15   19    0 o  174.655   11.909   2.4960   0.3307   2.4960   0.3307   2.4960   0.3307  174.655   11.909  174.655   11.909 0.000000 0.000000 
1 1 1   15   19    1 o  127.680   9.9036   1.3222   0.2016   1.2669   0.2858   1.3770   0.2845  124.272   14.588  129.750   13.857 -5.478539 20.12050 
1 1 1   15   19    2 o  182.269   5.9070   2.6729   0.1730   2.7859   0.2434   2.5575   0.2460  185.970   8.1432  178.157   8.5938 7.813141 11.83911 
1 1 1   15   19    3 o  490.231   4.3758   19.326   0.3447   19.392   0.5027   19.267   0.4736  490.842   6.3727  489.309   6.0236 1.533173 8.769015 
1 1 1   15   19    4 o   93.391   7.2799   0.7069   0.1084   0.7411   0.1523   0.6719   0.1543   95.264   10.104   90.542   10.818 4.721924 14.80240 
1 1 1   15   19    5 o  189.123   5.4922   2.8793   0.1669   2.9274   0.2356   2.8308   0.2365  190.526   7.6961  187.342   7.8550 3.184708 10.99692 
1 1 1   15   19    6 o  108.167   7.0986   0.9479   0.1227   1.0748   0.1754   0.8263   0.1717  114.847   9.5926  100.377   10.816 14.47077 14.45674 
1 1 1   15   19    7 o   64.822   11.424   0.3520   0.1147   0.2577   0.1604   0.4507   0.1640   55.472   16.654   72.861   14.516 -17.38900 22.09250 
1 1 1   15   19    8 o  139.535   7.0932   1.5804   0.1585   1.6800   0.2135   1.4580   0.2367  143.359   9.3183  133.001   11.176 10.35797 14.55145 
1 1 1   15   19    9 o   65.127   11.788   0.3615   0.1188   0.3952   0.1690   0.3285   0.1671   66.958   15.940   60.995   16.601 5.962315 23.01471 
1 1 1   15   19   10 o   74.817   10.915   0.4768   0.1274   0.2425   0.1806   0.7084   0.1796   52.832   17.881   90.682   12.673 -37.84994 21.91660 
1 1 1   15   19   11 o   90.629   9.7425   0.6987   0.1397   0.9001   0.2022   0.5148   0.1932  101.144   12.721   73.818   16.676 27.32574 20.97377 
1 1 1   15   19   12 o   57.768   14.211   0.3165   0.1310   0.3294   0.1866   0.3040   0.1840   56.795   18.126   54.793   18.035 2.001354 25.56943 
1 1 1   15   19   13 o   40.809   15.643   0.1497   0.1437   0.0910   0.2004   0.2117   0.2061   39.703   17.157   46.357   18.449 -6.653934 25.19357 
1 1 1   15   19   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20    0 o  120.862   15.874   1.2441   0.2936   1.2441   0.2936   1.2441   0.2936  120.862   15.874  120.862   15.874 0.000000 0.000000 
1 1 1   15   20    1 o  180.319   8.2852   2.6203   0.2401   2.7706   0.3436   2.4770   0.3356  184.793   11.630  174.623   12.032 10.16969 16.73433 
1 1 1   15   20    2 o  516.385   4.9596   21.450   0.4116   20.801   0.5722   22.146   0.5924  508.221   7.0061  524.391   7.0298 -16.17053 9.924869 
1 1 1   15   20    3 o  223.669   5.0412   4.0250   0.1812   3.8759   0.2522   4.1843   0.2605  219.340   7.1540  227.901   7.1143 -8.560806 10.08921 
1 1 1   15   20    4 o  153.114   5.6209   1.8873   0.1383   2.0327   0.1984   1.7498   0.1929  158.761   7.7753  147.047   8.1971 11.71436 11.29809 
1 1 1   15   20    5 o   75.398   8.5849   0.4651   0.1022   0.6792   0.1482   0.2715   0.1410   91.009   10.318   56.669   15.178 34.34037 18.35331 
1 1 1   15   20    6 f   36.089   13.342   0.0839   0.1024   0.2504   0.1534  -0.0501   0.1376   54.712   16.255   30.886   13.750 23.82601 21.29089 
1 1 1   15   20    7 o   49.993   13.243   0.2127   0.1081   0.1383   0.1547   0.2836   0.1510   44.866   16.428   57.555   15.835 -12.68895 22.81706 
1 1 1   15   20    8 o   60.253   12.714   0.3111   0.1192   0.3616   0.1647   0.2555   0.1729   64.333   15.995   54.970   17.434 9.363865 23.65997 
1 1 1   15   20    9 o   58.844   12.326   0.2996   0.1128   0.4473   0.1644   0.1681   0.1551   71.335   14.825   46.415   16.520 24.91967 22.19655 
1 1 1   15   20   10 o  105.506   8.4813   0.9256   0.1426   1.0165   0.2017   0.8348   0.2015  109.002   11.700   97.912   13.141 11.08947 17.59468 
1 1 1   15   20   11 o   96.136   9.4748   0.7859   0.1445   0.9445   0.2026   0.6218   0.2061  103.523   12.426   81.158   16.367 22.36515 20.54917 
1 1 1   15   20   12 o   54.360   14.742   0.2846   0.1320   0.2271   0.1880   0.3407   0.1855   48.810   18.068   57.552   18.034 -8.741917 25.52794 
1 1 1   15   20   13 o   49.937   15.290   0.2584   0.1342   0.2589   0.1920   0.2579   0.1877   48.618   18.208   48.587   18.041 0.3060913E-01 25.63154 
1 1 1   15   21    0 o   83.898   22.448   0.6850   0.2615   0.6850   0.2615   0.6850   0.2615   83.898   22.448   83.898   22.448 0.000000 0.000000 
1 1 1   15   21    1 o  292.419   7.4267   6.8906   0.3490   6.3635   0.4900   7.4333   0.4972  280.548   10.869  303.327   10.200 -22.77875 14.90515 
1 1 1   15   21    2 o  148.178   6.7190   1.7687   0.1600   1.8182   0.2223   1.7155   0.2304  149.782   9.2821  145.381   9.9224 4.401047 13.58719 
1 1 1   15   21    3 o  186.311   7.3974   2.7987   0.2215   2.9706   0.2992   2.5903   0.3294  191.460   9.7564  178.435   11.550 13.02554 15.11956 
1 1 1   15   21    4 o  129.712   5.7396   1.3552   0.1196   1.3980   0.1687   1.3119   0.1697  131.349   8.0327  127.182   8.3474 4.167084 11.58461 
1 1 1   15   21    5 o  310.333   5.0851   7.7565   0.2536   7.5706   0.3561   7.9477   0.3612  306.222   7.2371  313.771   7.1634 -7.549103 10.18279 
1 1 1   15   21    6 o  385.707   5.1340   11.991   0.3182   12.011   0.4338   11.968   0.4682  385.511   7.0024  384.625   7.5754 0.8862000 10.31599 
1 1 1   15   21    7 o   57.228   12.330   0.2795   0.1100   0.2999   0.1606   0.2614   0.1510   58.909   16.378   55.250   16.056 3.659443 22.93529 
1 1 1   15   21    8 f  117.969   7.8814   1.1389   0.1486   1.4095   0.2101   0.8683   0.2101  130.572   10.090  101.193   13.237 29.37823 16.64405 
1 1 1   15   21    9 o   37.167   13.737   0.0976   0.1086   0.1591   0.1572   0.0415   0.1502   45.500   16.573   36.685   15.306 8.814945 22.55965 
1 1 1   15   21   10 o   71.073   11.930   0.4410   0.1314   0.3600   0.1867   0.5207   0.1851   61.656   17.828   75.320   15.797 -13.66405 23.82015 
1 1 1   15   21   11 o   42.918   15.022   0.1599   0.1278   0.3518   0.1857  -0.0128   0.1762   59.750   17.920   35.051   15.584 24.69919 23.74798 
1 1 1   15   21   12 o   47.268   15.745   0.2162   0.1400   0.1013   0.1950   0.3387   0.2013   41.013   17.296   56.536   18.877 -15.52345 25.60240 
1 1 1   15   21   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22    0 o  130.990   15.091   1.4522   0.3067   1.4522   0.3067   1.4522   0.3067  130.990   15.091  130.990   15.091 0.000000 0.000000 
1 1 1   15   22    1 o  180.223   8.7098   2.6225   0.2522   2.4983   0.3475   2.7610   0.3668  175.033   12.434  184.038   12.476 -9.005203 17.61397 
1 1 1   15   22    2 o  378.574   5.1008   11.536   0.3103   11.648   0.4484   11.434   0.4298  380.036   7.3431  376.569   7.1032 3.467285 10.21642 
1 1 1   15   22    3 o   88.398   10.110   0.6409   0.1410   0.7610   0.1777   0.4367   0.2317   96.113   11.752   71.505   19.589 24.60896 22.84394 
1 1 1   15   22    4 o  136.020   6.3273   1.4920   0.1383   1.5901   0.1966   1.3959   0.1946  139.913   8.7876  130.963   9.3083 8.950073 12.80102 
1 1 1   15   22    5 o  110.869   7.1310   0.9974   0.1264   1.1380   0.1698   0.8228   0.1892  118.126   9.0124   99.682   12.059 18.44353 15.05428 
1 1 1   15   22    6 o  146.887   6.1750   1.7434   0.1458   1.5632   0.2061   1.9235   0.2061  138.289   9.3308  153.704   8.3766 -15.41478 12.53914 
1 1 1   15   22    7 o   69.285   10.275   0.4018   0.1109   0.5218   0.1625   0.2970   0.1518   78.210   13.412   58.359   15.801 19.85094 20.72521 
1 1 1   15   22    8 o   37.074   14.098   0.0876   0.1161   0.0424   0.1592   0.1389   0.1697   37.836   15.770   45.047   17.065 -7.211479 23.23631 
1 1 1   15   22    9 o   87.945   9.7960   0.6503   0.1361   0.6223   0.1957   0.6766   0.1893   83.558   15.135   87.872   13.868 -4.313133 20.52781 
1 1 1   15   22   10 o   58.101   14.435   0.3088   0.1342   0.2276   0.1917   0.3866   0.1878   50.916   18.342   63.590   17.719 -12.67436 25.50261 
1 1 1   15   22   11 o  101.278   9.8820   0.8797   0.1588   0.7226   0.2235   1.0398   0.2256   86.959   16.602  107.535   13.340 -20.57657 21.29776 
1 1 1   15   22   12 o   49.404   15.635   0.2442   0.1391   0.2450   0.1960   0.2433   0.1975   49.095   18.394   48.983   18.442 0.1119728 26.04666 
1 1 1   15   23    0 o   35.870   22.542   0.0686   0.2720   0.0686   0.2720   0.0686   0.2720   35.870   22.542   35.870   22.542 0.000000 0.000000 
1 1 1   15   23    1 o  194.079   9.1341   3.0469   0.2849   3.5461   0.4117   2.5883   0.3946  208.451   12.346  177.573   13.940 30.87740 18.62086 
1 1 1   15   23    2 o  137.652   6.4026   1.5279   0.1416   1.6394   0.1983   1.4117   0.2024  142.109   8.7244  131.680   9.6306 10.42926 12.99474 
1 1 1   15   23    3 o  237.487   5.9406   4.5474   0.2267   4.6088   0.3163   4.4825   0.3251  238.703   8.2466  235.344   8.5961 3.359009 11.91212 
1 1 1   15   23    4 o  224.905   5.3366   4.0777   0.1929   4.1114   0.2742   4.0446   0.2714  225.460   7.5670  223.622   7.5522 1.837769 10.69092 
1 1 1   15   23    5 o  153.666   6.4554   1.9086   0.1594   2.0969   0.2232   1.7127   0.2277  160.454   8.6903  144.676   9.8524 15.77806 13.13738 
1 1 1   15   23    6 o  134.689   6.3663   1.4684   0.1378   1.6704   0.1968   1.2743   0.1930  142.971   8.6070  124.504   9.7220 18.46658 12.98450 
1 1 1   15   23    7 o   90.283   8.3961   0.6714   0.1204   0.6670   0.1728   0.6755   0.1679   88.717   12.461   89.461   11.983 -0.7436905 17.28791 
1 1 1   15   23    8 o   60.134   12.161   0.3136   0.1135   0.1648   0.1647   0.4482   0.1566   46.406   16.955   71.422   14.143 -25.01597 22.07953 
1 1 1   15   23    9 o  138.871   7.4534   1.5882   0.1657   1.4151   0.2346   1.7607   0.2342  128.954   11.438  144.781   10.129 -15.82657 15.27817 
1 1 1   15   23   10 o   62.462   14.032   0.3551   0.1374   0.3277   0.2037   0.3780   0.1862   58.373   18.965   62.749   17.696 -4.375675 25.93846 
1 1 1   15   23   11 o   84.917   11.380   0.6370   0.1514   0.8579   0.2130   0.4113   0.2152   96.516   14.151   62.830   19.383 33.68641 23.99963 
1 1 1   15   24    0 o  311.307   11.742   7.9433   0.5855   7.9433   0.5855   7.9433   0.5855  311.307   11.742  311.307   11.742 0.000000 0.000000 
1 1 1   15   24    1 f  288.373   8.6270   6.7328   0.3998   6.4947   0.5464   7.0071   0.5865  282.212   12.049  292.986   12.456 -10.77316 17.32986 
1 1 1   15   24    2 o  133.590   7.4158   1.4470   0.1586   1.3778   0.2440   1.4976   0.2087  129.430   11.862  135.500   9.6458 -6.069672 15.28864 
1 1 1   15   24    3 o  206.717   6.4035   3.4509   0.2127   3.3035   0.3075   3.5862   0.2946  201.644   9.4896  210.278   8.7174 -8.634064 12.88589 
1 1 1   15   24    4 o  276.512   5.6763   6.1721   0.2522   6.3450   0.3206   5.8910   0.4087  279.985   7.1246  269.034   9.4531 10.95041 11.83729 
1 1 1   15   24    5 o   91.160   7.7418   0.6794   0.1123   0.8254   0.1659   0.5559   0.1526   99.874   10.495   81.340   12.042 18.53417 15.97380 
1 1 1   15   24    6 o   95.150   7.5629   0.7410   0.1147   0.7285   0.1595   0.7544   0.1650   93.453   10.824   95.061   11.003 -1.607475 15.43444 
1 1 1   15   24    7 o   39.973   13.370   0.1291   0.1010   0.0342   0.1423   0.2254   0.1433   35.639   14.885   51.031   15.830 -15.39206 21.72907 
1 1 1   15   24    8 f   58.418   12.039   0.2971   0.1093   0.4698   0.1575   0.1369   0.1517   73.068   13.923   43.357   16.194 29.71146 21.35636 
1 1 1   15   24    9 o   46.679   15.528   0.1891   0.1362   0.2612   0.1963   0.1221   0.1892   54.015   18.632   44.199   17.651 9.816708 25.66495 
1 1 1   15   24   10 o   33.907   14.368   0.0325   0.1356   0.0188   0.1968   0.0449   0.1871   38.482   16.812   39.000   16.711 -0.5178452 23.70448 
1 1 1   15   24   11 o   48.761   24.380  -0.7259   0.7949  -0.7259   0.7949   0.0000   0.0000   48.761   24.380  ?   ?  0.000000 24.37972 
1 1 1   15   25    0 o  136.897   13.506   1.5894   0.2905   1.5894   0.2905   1.5894   0.2905  136.897   13.506  136.897   13.506 0.000000 0.000000 
1 1 1   15   25    1 o  157.533   8.7181   2.0195   0.2198   1.9545   0.3112   2.0842   0.3106  153.881   12.700  159.084   12.242 -5.202545 17.63990 
1 1 1   15   25    2 o  349.159   6.8283   9.8584   0.3831   9.9091   0.5428   9.8080   0.5409  348.936   9.6796  347.143   9.6960 1.793060 13.70058 
1 1 1   15   25    3 o  180.802   6.0628   2.6413   0.1762   2.4007   0.2452   2.8980   0.2532  171.587   8.9230  188.913   8.3415 -17.32574 12.21480 
1 1 1   15   25    4 o   94.945   6.4295   0.7329   0.0975   0.8778   0.1412   0.6006   0.1349  103.513   8.5648   85.148   10.049 18.36521 13.20375 
1 1 1   15   25    5 o   89.730   7.2824   0.6583   0.1041   0.6894   0.1454   0.6254   0.1492   91.144   10.094   86.505   10.977 4.638290 14.91243 
1 1 1   15   25    6 o   77.557   9.5685   0.5013   0.1167   0.4534   0.1675   0.5466   0.1627   71.936   14.978   79.849   13.139 -7.913589 19.92463 
1 1 1   15   25    7 o   69.829   10.315   0.4121   0.1123   0.4952   0.1590   0.3295   0.1585   75.443   13.614   60.626   16.029 14.81726 21.03070 
1 1 1   15   25    8 o   93.349   8.8383   0.7256   0.1310   0.6965   0.1790   0.7593   0.1923   89.780   12.765   93.613   13.144 -3.833038 18.32187 
1 1 1   15   25    9 o  119.199   9.0162   1.1888   0.1714   1.1609   0.2440   1.2158   0.2409  115.081   13.449  118.187   12.891 -3.105080 18.62998 
1 1 1   15   25   10 o   43.915   15.349   0.1698   0.1334   0.1282   0.1900   0.2104   0.1874   43.388   17.559   48.617   18.031 -5.228771 25.16777 
1 1 1   15   26    0 o  206.495   11.256   3.5403   0.3710   3.5403   0.3710   3.5403   0.3710  206.495   11.256  206.495   11.256 0.000000 0.000000 
1 1 1   15   26    1 o  307.591   7.2724   7.6653   0.3595   7.5276   0.5244   7.7874   0.4937  303.332   10.758  308.924   9.9452 -5.591370 14.65073 
1 1 1   15   26    2 o   78.324   14.380   0.5243   0.1743   0.4698   0.2467   0.5787   0.2463   72.831   20.314   80.900   19.232 -8.068512 27.97340 
1 1 1   15   26    3 o   99.219   7.7406   0.8043   0.1224   0.8138   0.1754   0.7954   0.1710   98.913   11.236   97.819   11.072 1.093781 15.77433 
1 1 1   15   26    4 o  150.741   6.9580   1.8440   0.1686   1.7554   0.2277   1.9514   0.2507  146.073   9.7561  153.885   10.195 -7.811783 14.11127 
1 1 1   15   26    5 o   48.957   11.530   0.2062   0.0892   0.1123   0.1233   0.3093   0.1292   39.931   14.660   59.613   13.764 -19.68176 20.10919 
1 1 1   15   26    6 o   75.389   9.8771   0.4761   0.1168   0.5770   0.1701   0.3860   0.1607   81.854   13.392   65.994   15.425 15.85973 20.42757 
1 1 1   15   26    7 o   83.999   8.8713   0.5870   0.1179   0.4758   0.1649   0.7034   0.1687   73.468   14.484   90.910   11.828 -17.44202 18.70060 
1 1 1   15   26    8 o   59.470   12.888   0.3123   0.1196   0.3832   0.1747   0.2497   0.1641   64.512   16.717   52.842   17.009 11.67058 23.84876 
1 1 1   15   26    9 o   84.129   11.088   0.6116   0.1462   0.7342   0.2086   0.4932   0.2051   89.901   14.966   71.601   17.878 18.30033 23.31539 
1 1 1   15   27    0 o   67.840   24.593   0.5366   0.2462   0.5366   0.2462   0.5366   0.2462   67.840   24.593   67.840   24.593 0.000000 0.000000 
1 1 1   15   27    1 o   37.917   15.591   0.0472   0.1527  -0.0696   0.2186   0.1587   0.2135   38.588   17.243   49.801   19.074 -11.21344 25.71208 
1 1 1   15   27    2 o   60.682   16.431   0.3217   0.1642   0.2010   0.2345   0.4378   0.2299   53.551   20.109   70.134   19.624 -16.58339 28.09813 
1 1 1   15   27    3 o  126.229   6.9484   1.2969   0.1404   1.1131   0.1977   1.4838   0.1994  115.864   10.741  134.392   9.2910 -18.52841 14.20173 
1 1 1   15   27    4 f   42.385   14.063   0.1453   0.1118   0.0873   0.1572   0.2045   0.1589   40.761   16.148   49.918   16.774 -9.157246 23.28349 
1 1 1   15   27    5 o  100.594   6.8096   0.8263   0.1094   0.7435   0.1508   0.9183   0.1590   94.487   10.088  105.311   9.5001 -10.82470 13.85700 
1 1 1   15   27    6 o   48.209   13.251   0.2025   0.1058   0.3107   0.1596   0.1174   0.1414   58.998   16.295   41.447   15.605 17.55119 22.56199 
1 1 1   15   27    7 o   47.618   14.076   0.1987   0.1152   0.2069   0.1562   0.1888   0.1707   49.290   16.627   48.358   17.316 0.9317474 24.00631 
1 1 1   15   27    8 o   85.174   10.194   0.6162   0.1368   0.5905   0.1909   0.6433   0.1960   80.790   15.266   84.588   14.963 -3.798500 21.37634 
1 1 1   15   28    0 o  280.226   11.249   6.5607   0.5047   6.5607   0.5047   6.5607   0.5047  280.226   11.249  280.226   11.249 0.000000 0.000000 
1 1 1   15   28    1 o   91.880   13.032   0.7138   0.1870   0.6446   0.2639   0.7837   0.2651   84.777   19.742   94.353   18.141 -9.576126 26.81093 
1 1 1   15   28    2 f   65.153   16.486   0.3738   0.1727   0.4298   0.2402   0.3138   0.2486   69.293   20.278   61.182   20.978 8.110401 29.17648 
1 1 1   15   28    3 o  163.482   6.2840   2.1662   0.1651   2.0192   0.2310   2.3196   0.2360  156.807   9.2085  168.271   8.7578 -11.46423 12.70807 
1 1 1   15   28    4 o   68.913   11.351   0.4026   0.1213   0.3777   0.1660   0.4312   0.1777   65.376   15.946   69.842   16.157 -4.465965 22.70124 
1 1 1   15   28    5 o   92.474   7.3686   0.7013   0.1086   0.8586   0.1539   0.5453   0.1532  101.736   9.5259   79.969   12.318 21.76701 15.57199 
1 1 1   15   28    6 o   96.770   8.1882   0.7733   0.1261   0.7989   0.1754   0.7458   0.1815   97.160   11.455   93.437   12.394 3.722984 16.87728 
1 1 1   15   28    7 o  111.037   8.3038   1.0221   0.1471   1.2914   0.2065   0.7446   0.2096  123.807   10.477   91.654   14.729 32.15280 18.07520 
1 1 1   15   29    0 o  106.779   17.984   1.0669   0.2823   1.0669   0.2823   1.0669   0.2823  106.779   17.984  106.779   17.984 0.000000 0.000000 
1 1 1   15   29    1 o   91.755   12.979   0.7127   0.1860   0.8416   0.2643   0.5863   0.2619   98.041   17.415   80.502   20.258 17.53957 26.71487 
1 1 1   15   29    2 o   84.361   14.012   0.6101   0.1833   0.8082   0.2711   0.4433   0.2488   95.522   18.324   70.137   20.671 25.38477 27.62387 
1 1 1   15   29    3 o  102.621   8.1558   0.8645   0.1334   0.7364   0.1907   0.9871   0.1866   93.081   13.115  108.865   10.810 -15.78407 16.99574 
1 1 1   15   29    4 o   93.289   9.5764   0.7228   0.1415   0.8904   0.2023   0.5620   0.1981  102.537   12.537   79.831   15.998 22.70634 20.32537 
1 1 1   15   29    5 o   58.450   10.074   0.2901   0.0912   0.2430   0.1259   0.3421   0.1324   52.518   14.456   62.473   13.573 -9.954803 19.82905 
1 1 1   15   29    6 o   37.858   18.253  -0.3982   0.3314  -0.2066   0.5314  -0.5202   0.4240   53.584   25.017   41.871   20.298 11.71337 32.21596 
1 1 1   15   30    0 o   60.168   27.490   0.5157   0.2893   0.5157   0.2893   0.5157   0.2893   60.168   27.490   60.168   27.490 0.000000 0.000000 
1 1 1   15   30    1 o  152.094   10.101   1.9105   0.2455   1.5023   0.3332   2.3949   0.3630  132.064   16.029  168.631   13.509 -36.56674 20.96253 
1 1 1   15   30    2 o   71.782   16.256   0.4560   0.1832   0.4223   0.2640   0.4874   0.2543   68.338   21.530   72.973   20.721 -4.635117 29.88109 
1 1 1   15   30    3 o   65.900   10.615   0.3675   0.1086   0.4433   0.1597   0.3023   0.1481   71.216   14.448   58.454   15.511 12.76151 21.19745 
1 1 1   15   30    4 o   64.844   15.123   0.3737   0.1547   0.3870   0.2129   0.3588   0.2252   65.031   19.107   62.869   19.893 2.161617 27.58274 
1 1 1   15   31    0 o   48.529   31.252   0.4267   0.5617   0.4267   0.5617   0.4267   0.5617   48.529   31.252   48.529   31.252 0.000000 0.000000 
1 1 1   15   31    1 o   59.203   24.437   0.1947   0.3770   0.2308   0.5401   0.1603   0.5264   66.941   28.531   64.315   27.799 2.625282 39.83492 
1 1 1   15   31    2 o   52.508   24.252  -0.1928   0.4792  -0.1928   0.4792   0.0000   0.0000   52.508   24.252  ?   ?  0.000000 24.25189 
1 1 1   16    1    0 o  211.408   5.6359   3.6000   0.1912   3.6000   0.1912   3.6000   0.1912  211.408   5.6359  211.408   5.6359 0.000000 0.000000 
1 1 1   16    1    1 o  771.856   3.8667   47.883   0.4796   47.697   0.6604   48.090   0.6977  770.258   5.3349  773.406   5.6141 -3.147461 7.744630 
1 1 1   16    1    2 o  697.340   3.9446   39.084   0.4420   39.567   0.6289   38.612   0.6215  701.532   5.5785  693.020   5.5802 8.511719 7.890439 
1 1 1   16    1    3 o  474.386   3.9107   18.087   0.2981   17.676   0.4176   18.515   0.4257  468.893   5.5423  479.893   5.5206 -11.00058 7.822627 
1 1 1   16    1    4 o  286.103   3.8370   6.5787   0.1764   6.6334   0.2488   6.5235   0.2502  287.251   5.3901  284.860   5.4649 2.391266 7.675790 
1 1 1   16    1    5 o  171.040   4.3248   2.3514   0.1189   2.4717   0.1720   2.2414   0.1645  175.333   6.1049  166.963   6.1296 8.370422 8.651155 
1 1 1   16    1    6 o  682.199   4.2912   37.407   0.4704   37.424   0.6496   37.388   0.6822  682.255   5.9249  681.902   6.2258 0.3525391 8.594438 
1 1 1   16    1    7 o  745.863   4.3033   44.715   0.5158   44.281   0.7229   45.166   0.7361  742.098   6.0622  749.474   6.1119 -7.375854 8.608440 
1 1 1   16    1    8 o   80.138   7.6250   0.5214   0.0970   0.4937   0.1386   0.5479   0.1358   77.438   11.486   81.798   10.582 -4.360085 15.61721 
1 1 1   16    1    9 o  327.151   4.7370   8.6053   0.2490   9.0494   0.3541   8.1704   0.3503  335.384   6.5695  318.664   6.8415 16.72040 9.484981 
1 1 1   16    1   10 o  259.582   5.2699   5.4203   0.2198   5.1491   0.3118   5.6884   0.3100  252.843   7.6740  265.787   7.2575 -12.94380 10.56223 
1 1 1   16    1   11 o  153.127   6.5536   1.8891   0.1613   1.8173   0.2271   1.9622   0.2290  149.669   9.4932  155.586   9.1999 -5.917297 13.21969 
1 1 1   16    1   12 o  231.157   5.8095   4.3094   0.2158   4.5115   0.3076   4.1134   0.3028  236.101   8.1072  225.391   8.3613 10.70929 11.64638 
1 1 1   16    1   13 o  100.597   9.5004   0.8347   0.1518   0.8833   0.2088   0.7803   0.2210  102.406   12.976   95.465   14.893 6.941467 19.75337 
1 1 1   16    1   14 o   73.453   13.104   0.4721   0.1490   0.3689   0.1998   0.6016   0.2237   62.940   18.515   80.719   17.730 -17.77859 25.63514 
1 1 1   16    1   15 o   30.837   13.555   0.0018   0.1297  -0.1343   0.1786   0.1538   0.1887   29.970   14.151   43.924   17.597 -13.95414 22.58095 
1 1 1   16    1   16 o   40.936   14.928   0.1814   0.1276   0.4429   0.1913  -0.0278   0.1711   59.040   18.286   30.724   14.295 28.31673 23.21035 
1 1 1   16    1   17 o   33.135   14.263   0.1285   0.1374   0.2048   0.2009   0.0614   0.1883   36.508   16.407   31.161   14.659 5.347036 22.00112 
1 1 1   16    1   18 o   31.456   14.182   0.1869   0.1516   0.2578   0.2163   0.1185   0.2124   31.922   15.218   28.556   13.959 3.366636 20.65027 
1 1 1   16    2    0 f   78.570   7.4546   0.5096   0.0922   0.5096   0.0922   0.5096   0.0922   78.570   7.4546   78.570   7.4546 0.000000 0.000000 
1 1 1   16    2    1 o  618.636   3.9094   30.759   0.3886   30.764   0.5501   30.754   0.5492  618.600   5.5337  618.505   5.5252 0.9411621E-01 7.819812 
1 1 1   16    2    2 o  213.262   4.0764   3.6554   0.1397   3.7100   0.1981   3.6014   0.1971  214.817   5.7381  211.650   5.7939 3.167389 8.154416 
1 1 1   16    2    3 o  691.121   3.8173   38.389   0.4240   38.440   0.5982   38.337   0.6009  691.495   5.3832  690.567   5.4152 0.9274902 7.635663 
1 1 1   16    2    4 f  314.526   4.3286   7.9512   0.2188   7.6260   0.3140   8.2580   0.3050  307.971   6.3448  320.491   5.9220 -12.51999 8.679103 
1 1 1   16    2    5 f  883.595   4.2455   62.751   0.6028   62.527   0.8467   62.982   0.8584  881.882   5.9748  885.078   6.0355 -3.195740 8.492703 
1 1 1   16    2    6 o  350.761   4.4706   9.8891   0.2520   9.7825   0.3536   9.9991   0.3593  348.805   6.3077  352.644   6.3395 -3.838379 8.942963 
1 1 1   16    2    7 o  343.157   4.2350   9.4650   0.2335   9.5477   0.3240   9.3755   0.3370  344.597   5.8503  341.466   6.1408 3.131531 8.481461 
1 1 1   16    2    8 o   86.336   6.9398   0.6035   0.0955   0.5656   0.1331   0.6436   0.1370   83.180   10.172   88.868   9.7520 -5.687454 14.09137 
1 1 1   16    2    9 o  392.447   4.7692   12.384   0.3008   12.530   0.4009   12.195   0.4550  394.661   6.3207  389.261   7.2732 5.400360 9.635918 
1 1 1   16    2   10 o  506.746   5.1340   20.656   0.4181   20.924   0.6210   20.435   0.5654  509.674   7.5822  503.775   6.9840 5.898651 10.30851 
1 1 1   16    2   11 o  111.140   8.5805   1.0033   0.1521   0.9509   0.2267   1.0461   0.2050  107.326   13.441  113.041   11.443 -5.714905 17.65215 
1 1 1   16    2   12 o  115.126   8.0731   1.0783   0.1484   1.1327   0.2103   1.0244   0.2094  117.327   11.295  111.383   11.885 5.943756 16.39598 
1 1 1   16    2   13 o  248.893   6.2907   5.0196   0.2516   4.8242   0.3457   5.2397   0.3669  242.999   8.8536  253.171   9.0174 -10.17175 12.63721 
1 1 1   16    2   14 o   54.562   16.262   0.2707   0.1533   0.1286   0.2134   0.4224   0.2204   46.203   18.639   66.575   19.409 -20.37195 26.90953 
1 1 1   16    2   15 o   56.665   14.392   0.3105   0.1313   0.0173   0.1793   0.6493   0.1928   35.750   15.816   82.007   15.189 -46.25666 21.92858 
1 1 1   16    2   16 o   41.909   14.979   0.1962   0.1276  -0.0264   0.1803   0.4200   0.1808   31.107   14.539   57.610   17.761 -26.50263 22.95333 
1 1 1   16    2   17 o   26.896   12.469   0.0141   0.1284  -0.0374   0.1779   0.0701   0.1856   27.686   13.354   31.223   14.643 -3.537004 19.81824 
1 1 1   16    2   18 o   39.340   15.877   0.3417   0.1549   0.0839   0.2158   0.6156   0.2224   27.491   13.563   44.169   18.541 -16.67746 22.97238 
1 1 1   16    3    0 o  411.780   5.2465   13.635   0.3470   13.635   0.3470   13.635   0.3470  411.780   5.2465  411.780   5.2465 0.000000 0.000000 
1 1 1   16    3    1 o  524.824   3.7346   22.137   0.3150   22.141   0.4451   22.132   0.4458  524.818   5.2771  524.706   5.2871 0.1116333 7.470026 
1 1 1   16    3    2 o  160.300   4.1363   2.0652   0.1065   2.2181   0.1531   1.9216   0.1484  166.105   5.7353  154.601   5.9727 11.50436 8.280495 
1 1 1   16    3    3 o  942.199   4.0060   71.348   0.6066   70.558   0.8494   72.170   0.8665  936.851   5.6419  947.483   5.6907 -10.63251 8.013429 
1 1 1   16    3    4 o  362.156   3.8577   10.541   0.2245   10.711   0.3164   10.368   0.3186  365.032   5.3938  359.127   5.5208 5.905457 7.718337 
1 1 1   16    3    5 o  377.624   4.6083   11.462   0.2796   11.443   0.3906   11.482   0.4005  377.250   6.4433  377.881   6.5959 -0.6312256 9.220712 
1 1 1   16    3    6 o  493.154   5.2448   19.550   0.4156   19.328   0.5450   19.859   0.6426  490.256   6.9180  496.875   8.0476 -6.618622 10.61238 
1 1 1   16    3    7 f  160.416   5.3841   2.0688   0.1388   2.2349   0.2015   1.9189   0.1915  166.684   7.5221  154.447   7.7143 12.23755 10.77464 
1 1 1   16    3    8 o  385.586   4.3436   11.952   0.2691   11.743   0.3773   12.168   0.3840  382.115   6.1446  388.971   6.1438 -6.856567 8.689179 
1 1 1   16    3    9 o  511.677   4.4269   21.050   0.3640   20.487   0.5106   21.631   0.5191  504.633   6.2959  518.537   6.2298 -13.90384 8.857098 
1 1 1   16    3   10 o   31.493   13.408  -0.0004   0.1190   0.0475   0.1599  -0.0600   0.1784   39.321   16.034   35.520   15.741 3.801495 22.46979 
1 1 1   16    3   11 o  179.470   7.3636   2.5983   0.2124   2.4163   0.3083   2.7625   0.2929  172.271   11.199  184.498   9.9165 -12.22685 14.95807 
1 1 1   16    3   12 o  117.053   8.5761   1.1172   0.1602   1.3788   0.2376   0.8991   0.2169  129.397   11.548  103.813   13.308 25.58412 17.62032 
1 1 1   16    3   13 o  145.784   8.1085   1.7386   0.1892   1.6908   0.2503   1.8022   0.2890  142.704   11.001  146.740   12.369 -4.036713 16.55368 
1 1 1   16    3   14 o  126.366   9.1092   1.3347   0.1837   1.4019   0.2620   1.2697   0.2577  127.041   13.017  120.484   13.547 6.557327 18.78756 
1 1 1   16    3   15 o   77.687   11.759   0.5496   0.1422   0.6566   0.2013   0.4430   0.2009   81.254   15.986   64.009   18.494 17.24428 24.44540 
1 1 1   16    3   16 o   40.528   15.315   0.1861   0.1365   0.2681   0.2023   0.1177   0.1848   44.790   18.123   36.857   16.192 7.933060 24.30235 
1 1 1   16    3   17 o   40.913   15.352   0.2438   0.1366   0.1721   0.1909   0.3191   0.1956   34.926   15.816   41.673   17.434 -6.747444 23.53882 
1 1 1   16    3   18 o   45.528   17.110   0.4832   0.1698   0.3087   0.2432   0.6495   0.2373   31.270   15.208   42.133   18.432 -10.86364 23.89623 
1 1 1   16    4    0 o  774.638   6.0634   48.242   0.7547   48.242   0.7547   48.242   0.7547  774.638   6.0634  774.638   6.0634 0.000000 0.000000 
1 1 1   16    4    1 o  694.842   4.0139   38.803   0.4482   38.738   0.6338   38.867   0.6339  694.174   5.6813  695.331   5.6733 -1.156616 8.028887 
1 1 1   16    4    2 o  481.003   3.7730   18.594   0.2916   18.363   0.4101   18.831   0.4149  477.949   5.3389  484.001   5.3340 -6.052063 7.546886 
1 1 1   16    4    3 o  891.755   3.9991   63.912   0.5731   63.103   0.8020   64.755   0.8191  885.989   5.6332  897.505   5.6795 -11.51605 7.999365 
1 1 1   16    4    4 o  523.450   3.8823   22.021   0.3266   21.889   0.4587   22.157   0.4651  521.815   5.4698  525.001   5.5124 -3.185547 7.765651 
1 1 1   16    4    5 o  576.030   4.1596   26.668   0.3850   26.070   0.5353   27.309   0.5543  569.456   5.8495  582.832   5.9179 -13.37567 8.320918 
1 1 1   16    4    6 o  395.446   4.2754   12.569   0.2717   12.122   0.3774   13.050   0.3914  388.285   6.0483  402.881   6.0462 -14.59570 8.552132 
1 1 1   16    4    7 o  416.094   4.7867   13.918   0.3201   14.283   0.4554   13.561   0.4499  421.428   6.7247  410.627   6.8184 10.80066 9.576637 
1 1 1   16    4    8 o  609.267   4.3020   29.840   0.4212   29.890   0.5953   29.790   0.5961  609.635   6.0761  608.612   6.0947 1.022522 8.606127 
1 1 1   16    4    9 o  108.211   7.2386   0.9467   0.1251   0.9579   0.1722   0.9342   0.1822  108.552   9.9848  107.088   10.730 1.463638 14.65698 
1 1 1   16    4   10 o  269.783   5.6429   5.8572   0.2446   6.4435   0.3456   5.2682   0.3464  282.782   7.6045  255.612   8.4325 27.16992 11.35501 
1 1 1   16    4   11 o  153.096   7.5544   1.8919   0.1859   2.0239   0.2662   1.7662   0.2596  157.662   10.566  147.139   11.062 10.52277 15.29739 
1 1 1   16    4   12 o  125.892   8.2972   1.2912   0.1669   1.2606   0.2370   1.3213   0.2352  123.436   12.102  126.515   11.699 -3.079102 16.83226 
1 1 1   16    4   13 o   41.700   15.615   0.1184   0.1412   0.1047   0.1855   0.1373   0.2178   44.011   17.506   48.208   19.034 -4.197021 25.86056 
1 1 1   16    4   14 f   33.731   14.268   0.0296   0.1333   0.1107   0.1848  -0.0584   0.1925   42.895   17.332   35.095   15.889 7.800079 23.51303 
1 1 1   16    4   15 o  116.656   9.3639   1.1874   0.1741   1.1513   0.2439   1.2248   0.2485  109.564   14.186  113.339   13.936 -3.775215 19.88600 
1 1 1   16    4   16 o   67.223   14.579   0.4986   0.1530   0.3505   0.2164   0.6465   0.2163   48.510   19.030   69.759   18.847 -21.24892 26.78392 
1 1 1   16    4   17 o   29.694   13.365   0.0719   0.1339   0.0463   0.1944   0.0950   0.1848   30.498   14.508   31.855   14.832 -1.357931 20.74757 
1 1 1   16    4   18 o   25.465   12.349   0.0569   0.1573  -0.1128   0.2173   0.2437   0.2280   23.595   11.920   29.542   14.445 -5.947083 18.72853 
1 1 1   16    5    0 o   48.624   13.948   0.2315   0.0945   0.2315   0.0945   0.2315   0.0945   48.624   13.948   48.624   13.948 0.000000 0.000000 
1 1 1   16    5    1 o  121.020   5.1783   1.1773   0.1007   1.1909   0.1431   1.1639   0.1417  121.473   7.3672  120.079   7.3800 1.393845 10.42788 
1 1 1   16    5    2 o  231.530   4.1759   4.3083   0.1554   4.3662   0.2203   4.2510   0.2192  233.051   5.8814  229.954   5.9318 3.097519 8.353263 
1 1 1   16    5    3 o  413.110   3.8609   13.715   0.2563   13.677   0.3607   13.755   0.3643  412.481   5.4421  413.659   5.4796 -1.178192 7.722854 
1 1 1   16    5    4 o  517.238   4.3237   21.502   0.3594   21.761   0.5076   21.242   0.5089  520.269   6.0715  514.028   6.1605 6.241455 8.649556 
1 1 1   16    5    5 o  275.074   4.6577   6.0818   0.2059   6.3597   0.2909   5.8028   0.2914  281.245   6.4364  268.641   6.7511 12.60379 9.327621 
1 1 1   16    5    6 o  232.950   4.8404   4.3620   0.1812   4.1974   0.2514   4.5399   0.2614  228.465   6.8483  237.604   6.8452 -9.138397 9.682775 
1 1 1   16    5    7 o  190.014   5.0442   2.9026   0.1540   2.7521   0.2145   3.0627   0.2213  184.970   7.2172  195.136   7.0565 -10.16582 10.09367 
1 1 1   16    5    8 o  342.117   4.4586   9.4094   0.2451   9.5923   0.3475   9.2282   0.3458  345.339   6.2621  338.716   6.3530 6.623260 8.920400 
1 1 1   16    5    9 o  479.472   4.7339   18.487   0.3648   18.719   0.5002   18.222   0.5330  482.315   6.4538  475.808   6.9710 6.506836 9.499812 
1 1 1   16    5   10 o  239.849   5.3732   4.6294   0.2071   4.6248   0.2927   4.6340   0.2930  239.544   7.6042  239.783   7.6052 -0.2394257 10.75461 
1 1 1   16    5   11 o  182.415   6.4396   2.6835   0.1888   2.4622   0.2655   2.9098   0.2685  174.098   9.5250  189.648   8.8091 -15.55022 12.97402 
1 1 1   16    5   12 o   40.376   14.433   0.1174   0.1185   0.1612   0.1624   0.0673   0.1734   47.021   16.884   41.274   16.750 5.746922 23.78300 
1 1 1   16    5   13 f   99.052   9.6219   0.8151   0.1512   0.9018   0.2097   0.7211   0.2183  102.924   12.965   90.780   15.523 12.14365 20.22502 
1 1 1   16    5   14 o   68.172   14.643   0.4267   0.1556   0.6093   0.2261   0.2623   0.2146   79.421   18.115   53.517   19.384 25.90400 26.53116 
1 1 1   16    5   15 o   78.953   12.371   0.5843   0.1518   0.6258   0.2140   0.5424   0.2154   76.083   17.816   69.329   18.839 6.754051 25.92966 
1 1 1   16    5   16 o   46.056   15.344   0.2561   0.1330   0.4293   0.1942   0.1032   0.1825   54.965   18.543   35.434   15.800 19.53082 24.36140 
1 1 1   16    5   17 o   40.291   16.012   0.2600   0.1550   0.2765   0.2228   0.2444   0.2159   37.985   17.153   36.949   16.767 1.036236 23.98682 
1 1 1   16    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    0 o  249.014   5.5876   4.9912   0.2233   4.9912   0.2233   4.9912   0.2233  249.014   5.5876  249.014   5.5876 0.000000 0.000000 
1 1 1   16    6    1 o  686.493   4.0762   37.875   0.4497   37.183   0.6307   38.591   0.6413  680.112   5.7708  692.870   5.7597 -12.75793 8.153352 
1 1 1   16    6    2 o  990.588   4.2982   78.864   0.6842   78.150   0.9608   79.598   0.9746  985.971   6.0641  995.059   6.0946 -9.088013 8.597548 
1 1 1   16    6    3 o  843.592   4.1307   57.194   0.5600   57.874   0.7789   56.467   0.8056  848.497   5.7126  838.102   5.9814 10.39435 8.271070 
1 1 1   16    6    4 o  613.294   4.4810   30.231   0.4416   30.452   0.6203   30.003   0.6289  615.450   6.2720  610.888   6.4061 4.561584 8.965246 
1 1 1   16    6    5 o  289.337   4.4532   6.7286   0.2071   6.8135   0.3003   6.6518   0.2859  291.107   6.4199  287.638   6.1843 3.468842 8.914071 
1 1 1   16    6    6 o  345.387   4.5431   9.5886   0.2522   9.6801   0.3540   9.4943   0.3592  346.969   6.3495  343.617   6.5057 3.351868 9.090681 
1 1 1   16    6    7 o  440.767   4.2417   15.616   0.3004   15.322   0.4210   15.921   0.4289  436.516   6.0018  444.962   5.9979 -8.445770 8.485084 
1 1 1   16    6    8 o  184.675   5.2237   2.7424   0.1550   2.8554   0.2220   2.6349   0.2165  188.372   7.3348  180.948   7.4470 7.424362 10.45265 
1 1 1   16    6    9 o   80.447   9.6260   0.5293   0.1220   0.4496   0.1716   0.6106   0.1734   73.158   15.097   85.957   12.956 -12.79858 19.89392 
1 1 1   16    6   10 o  198.871   6.0221   3.1846   0.1925   3.2471   0.2750   3.1245   0.2694  200.600   8.5309  196.777   8.5205 3.822952 12.05715 
1 1 1   16    6   11 o   88.977   9.3996   0.6486   0.1324   0.7227   0.1859   0.5725   0.1885   93.273   12.737   82.349   14.787 10.92439 19.51623 
1 1 1   16    6   12 o  108.828   8.2422   0.9679   0.1431   1.2759   0.2037   0.6681   0.2010  124.502   10.274   88.546   14.636 35.95612 17.88233 
1 1 1   16    6   13 o   75.871   12.253   0.4937   0.1443   0.4041   0.1931   0.6072   0.2172   66.640   17.723   82.210   17.002 -15.56979 24.55905 
1 1 1   16    6   14 o   93.880   12.129   0.7768   0.1787   0.9115   0.2680   0.6690   0.2398   97.234   17.807   82.343   18.566 14.89027 25.72509 
1 1 1   16    6   15 o   57.452   14.433   0.3350   0.1331   0.3149   0.1912   0.3538   0.1853   52.306   18.371   55.580   18.093 -3.273342 25.78440 
1 1 1   16    6   16 o   33.023   14.275   0.0882   0.1388   0.0693   0.1994   0.1060   0.1934   34.321   15.776   35.575   16.032 -1.253819 22.49254 
1 1 1   16    6   17 o   27.185   12.741   0.0174   0.1400  -0.0405   0.1922   0.0829   0.2045   27.676   13.473   31.266   14.874 -3.589788 20.06939 
1 1 1   16    7    0 o  448.402   5.4297   16.167   0.3911   16.167   0.3911   16.167   0.3911  448.402   5.4297  448.402   5.4297 0.000000 0.000000 
1 1 1   16    7    1 o  476.523   3.8386   18.249   0.2939   18.130   0.4146   18.369   0.4168  474.918   5.4321  478.048   5.4261 -3.130432 7.677932 
1 1 1   16    7    2 o  434.931   4.0391   15.203   0.2823   15.448   0.3983   14.955   0.4002  438.381   5.6542  431.324   5.7732 7.056885 8.080853 
1 1 1   16    7    3 o  113.471   5.6231   1.0350   0.1025   0.9413   0.1412   1.1396   0.1492  107.878   8.2042  118.784   7.8600 -10.90617 11.36170 
1 1 1   16    7    4 o  211.901   4.4720   3.6089   0.1523   3.6255   0.2151   3.5922   0.2156  212.356   6.3029  211.380   6.3478 0.9760437 8.945458 
1 1 1   16    7    5 o  491.457   4.2815   19.413   0.3381   18.806   0.4720   20.052   0.4847  483.651   6.0726  499.409   6.0392 -15.75827 8.564420 
1 1 1   16    7    6 o  525.001   4.1727   22.154   0.3520   21.697   0.4919   22.634   0.5041  519.473   5.8921  530.571   5.9122 -11.09747 8.346866 
1 1 1   16    7    7 o  800.533   4.3313   51.514   0.5572   51.688   0.7861   51.339   0.7899  801.708   6.1020  798.997   6.1517 2.711304 8.664788 
1 1 1   16    7    8 o  596.157   4.6233   28.575   0.4429   28.732   0.6229   28.414   0.6300  597.607   6.4858  594.281   6.5967 3.326660 9.250992 
1 1 1   16    7    9 o  179.309   6.3986   2.5879   0.1844   2.8426   0.2648   2.3482   0.2568  187.786   8.7759  170.375   9.4177 17.41014 12.87280 
1 1 1   16    7   10 o  197.079   6.7424   3.1302   0.2135   2.9976   0.3014   3.2638   0.3026  192.298   9.7856  200.962   9.3693 -8.664520 13.54778 
1 1 1   16    7   11 o  104.630   9.0560   0.8940   0.1508   0.9997   0.2152   0.7922   0.2113  109.954   12.395   97.342   13.902 12.61193 18.62538 
1 1 1   16    7   12 o   80.526   11.015   0.5420   0.1388   0.5319   0.1936   0.5527   0.1991   78.252   15.938   79.749   16.092 -1.497360 22.64851 
1 1 1   16    7   13 o  118.633   9.2732   1.1697   0.1754   1.2841   0.2365   1.0300   0.2614  122.923   12.130  108.145   15.486 14.77811 19.67098 
1 1 1   16    7   14 o   52.217   16.988   0.2637   0.1634   0.2408   0.2390   0.2838   0.2239   51.478   20.056   53.870   19.755 -2.392117 28.15175 
1 1 1   16    7   15 o   49.354   15.458   0.2606   0.1363   0.3282   0.1977   0.1993   0.1882   52.310   18.648   43.829   17.566 8.481461 25.61875 
1 1 1   16    7   16 o   33.414   14.293   0.0996   0.1364   0.1380   0.1959   0.0634   0.1901   36.687   16.363   33.547   15.415 3.139507 22.48023 
1 1 1   16    7   17 o   32.858   14.229   0.1450   0.1384   0.3356   0.1992  -0.0331   0.1926   40.477   17.290   27.541   13.425 12.93630 21.89028 
1 1 1   16    8    0 o  712.957   6.5062   40.868   0.7453   40.868   0.7453   40.868   0.7453  712.957   6.5062  712.957   6.5062 0.000000 0.000000 
1 1 1   16    8    1 o   84.664   6.7459   0.5799   0.0910   0.5683   0.1223   0.5944   0.1363   83.543   9.2670   85.354   10.131 -1.810638 13.73033 
1 1 1   16    8    2 o  387.475   4.7299   12.067   0.2945   12.006   0.4158   12.128   0.4172  386.444   6.6955  388.397   6.6848 -1.952576 9.461303 
1 1 1   16    8    3 o  383.863   4.3926   11.843   0.2710   11.883   0.3809   11.801   0.3856  384.466   6.1648  383.140   6.2621 1.326019 8.787378 
1 1 1   16    8    4 o  297.268   4.3194   7.1023   0.2063   6.9543   0.2883   7.2577   0.2954  294.113   6.1003  300.461   6.1184 -6.347534 8.639949 
1 1 1   16    8    5 o   51.783   10.516   0.2237   0.0845   0.1549   0.1167   0.2996   0.1226   44.499   14.349   59.814   13.112 -15.31526 19.43723 
1 1 1   16    8    6 o  595.370   4.2141   28.491   0.4032   28.879   0.5706   28.104   0.5697  599.312   5.9251  591.204   5.9968 8.107666 8.430247 
1 1 1   16    8    7 o  556.902   4.3171   24.931   0.3864   25.068   0.5477   24.796   0.5450  558.299   6.1050  555.260   6.1083 3.038696 8.636168 
1 1 1   16    8    8 o   84.108   8.5161   0.5756   0.1135   0.6687   0.1596   0.4802   0.1615   90.357   11.235   75.921   13.742 14.43618 17.74995 
1 1 1   16    8    9 o  114.068   7.6082   1.0530   0.1387   1.0459   0.1941   1.0603   0.1982  113.278   10.791  114.035   10.951 -0.7571945 15.37399 
1 1 1   16    8   10 o  146.595   6.7340   1.7326   0.1586   1.5761   0.2191   1.9050   0.2300  139.208   9.8576  153.189   9.3882 -13.98111 13.61293 
1 1 1   16    8   11 o  248.620   5.8579   4.9877   0.2340   4.9185   0.3291   5.0585   0.3329  246.358   8.3139  249.846   8.2902 -3.488235 11.74090 
1 1 1   16    8   12 o  110.514   8.7180   1.0027   0.1536   1.0854   0.2122   0.9118   0.2226  114.048   11.744  103.735   13.686 10.31330 18.03414 
1 1 1   16    8   13 o   60.775   14.080   0.3300   0.1348   0.3854   0.1854   0.2679   0.1964   64.495   17.462   54.890   18.643 9.604858 25.54355 
1 1 1   16    8   14 o  141.627   8.9430   1.7084   0.2025   1.6466   0.2847   1.7716   0.2881  134.511   13.348  140.028   12.948 -5.516693 18.59569 
1 1 1   16    8   15 o   38.114   15.156   0.1337   0.1390   0.2370   0.2012   0.0394   0.1922   45.554   18.198   35.404   15.965 10.14942 24.20893 
1 1 1   16    8   16 o   22.496   10.937  -0.1304   0.1254  -0.3231   0.1805   0.0497   0.1745   22.992   11.514   32.319   14.820 -9.327045 18.76675 
1 1 1   16    8   17 o   31.211   13.940   0.1242   0.1427   0.0975   0.2069   0.1484   0.1970   30.696   14.701   32.159   15.084 -1.462994 21.06317 
1 1 1   16    9    0 o   72.526   12.475   0.4589   0.1325   0.4589   0.1325   0.4589   0.1325   72.526   12.475   72.526   12.475 0.000000 0.000000 
1 1 1   16    9    1 o  243.194   4.6876   4.7535   0.1832   4.7705   0.2566   4.7358   0.2616  243.596   6.5553  242.705   6.7079 0.8907166 9.379061 
1 1 1   16    9    2 o  242.305   4.6148   4.7188   0.1797   4.4902   0.2530   4.9515   0.2553  236.327   6.6616  248.177   6.4007 -11.84984 9.238302 
1 1 1   16    9    3 o  561.458   4.2912   25.336   0.3872   25.476   0.5305   25.175   0.5663  562.952   5.8647  559.596   6.2973 3.356628 8.605247 
1 1 1   16    9    4 o  211.071   4.7635   3.5809   0.1616   3.5646   0.2249   3.5983   0.2323  210.555   6.6465  211.544   6.8328 -0.9893036 9.532277 
1 1 1   16    9    5 o  923.058   4.2939   68.483   0.6369   69.153   0.9022   67.817   0.8993  927.413   6.0536  918.408   6.0934 9.004944 8.589298 
1 1 1   16    9    6 o  604.186   4.2636   29.342   0.4140   29.513   0.5830   29.168   0.5879  605.833   5.9883  602.272   6.0741 3.561218 8.529637 
1 1 1   16    9    7 o  306.172   4.7802   7.5366   0.2352   7.4424   0.3298   7.6342   0.3355  304.159   6.7467  308.053   6.7779 -3.893768 9.563346 
1 1 1   16    9    8 o  222.246   5.5359   3.9731   0.1977   3.8150   0.2755   4.1409   0.2839  217.657   7.8779  226.767   7.7895 -9.109894 11.07869 
1 1 1   16    9    9 o  452.353   5.2634   16.466   0.3826   16.015   0.5404   16.919   0.5418  445.775   7.5433  458.209   7.3583 -12.43491 10.53781 
1 1 1   16    9   10 o  108.633   7.9719   0.9584   0.1382   0.9438   0.1937   0.9735   0.1973  107.200   11.417  108.885   11.445 -1.685036 16.16620 
1 1 1   16    9   11 o  121.641   7.8298   1.2039   0.1522   1.2108   0.2106   1.1963   0.2204  121.285   10.920  120.388   11.533 0.8972702 15.88242 
1 1 1   16    9   12 o  102.240   8.7090   0.8607   0.1417   0.6790   0.1968   1.0564   0.2042   88.873   14.264  112.409   11.467 -23.53610 18.30145 
1 1 1   16    9   13 o   44.048   14.720   0.1662   0.1224   0.0832   0.1705   0.2543   0.1758   40.473   16.539   53.047   17.637 -12.57439 24.17877 
1 1 1   16    9   14 f   84.207   12.681   0.6499   0.1663   0.4079   0.2311   0.9098   0.2394   60.636   20.226   96.611   15.981 -35.97430 25.77767 
1 1 1   16    9   15 o   41.232   15.293   0.1788   0.1348   0.1821   0.1904   0.1756   0.1909   41.831   17.325   41.475   17.275 0.3551750 24.46579 
1 1 1   16    9   16 o   33.461   14.217   0.1061   0.1334   0.0617   0.1847   0.1545   0.1927   32.984   15.170   36.986   16.379 -4.001415 22.32459 
1 1 1   16    9   17 o   35.649   17.139   0.3783   0.2873   0.6013   0.4361   0.2073   0.3819   35.448   17.773   31.924   16.088 3.524513 23.97242 
1 1 1   16   10    0 o   44.500   15.943   0.2107   0.1042   0.2107   0.1042   0.2107   0.1042   44.500   15.943   44.500   15.943 0.000000 0.000000 
1 1 1   16   10    1 o  259.192   4.6654   5.3994   0.1943   5.4903   0.2702   5.3022   0.2797  261.329   6.4344  256.806   6.7765 4.523010 9.344682 
1 1 1   16   10    2 o  313.784   4.3434   7.9133   0.2190   8.2773   0.3104   7.5522   0.3091  320.882   6.0187  306.499   6.2759 14.38290 8.695500 
1 1 1   16   10    3 o  450.663   4.3061   16.323   0.3119   16.386   0.4378   16.259   0.4444  451.469   6.0338  449.707   6.1489 1.762268 8.614894 
1 1 1   16   10    4 o  307.188   4.3623   7.5845   0.2153   7.7510   0.2961   7.3974   0.3138  310.501   5.9335  303.321   6.4377 7.180237 8.755023 
1 1 1   16   10    5 o  138.234   5.3133   1.5362   0.1180   1.5748   0.1652   1.4959   0.1687  139.733   7.3824  136.148   7.7432 3.584732 10.69846 
1 1 1   16   10    6 o  204.422   4.8899   3.3595   0.1606   3.5458   0.2280   3.1759   0.2264  209.962   6.7571  198.697   7.0892 11.26434 9.793663 
1 1 1   16   10    7 o  220.442   5.2411   3.9077   0.1857   3.8937   0.2510   3.9246   0.2759  219.973   7.1011  220.810   7.7749 -0.8367004 10.52965 
1 1 1   16   10    8 o  530.264   4.8290   22.614   0.4115   21.983   0.5753   23.275   0.5888  522.558   6.8508  537.711   6.8143 -15.15356 9.662684 
1 1 1   16   10    9 o  199.843   6.3133   3.2168   0.2027   3.1553   0.2844   3.2804   0.2891  197.678   8.9526  201.560   8.9262 -3.881683 12.64222 
1 1 1   16   10   10 o   46.387   14.377   0.1760   0.1183   0.3011   0.1684   0.0544   0.1661   59.577   16.842   40.104   16.347 19.47295 23.47099 
1 1 1   16   10   11 o  141.107   7.1328   1.6166   0.1612   1.3811   0.2215   1.8821   0.2351  129.518   10.737  151.637   9.7003 -22.11900 14.47025 
1 1 1   16   10   12 o   90.274   9.8787   0.6792   0.1410   0.7464   0.1970   0.6087   0.2018   93.299   13.536   83.216   15.664 10.08240 20.70271 
1 1 1   16   10   13 o   91.433   10.045   0.7118   0.1452   0.5316   0.2023   0.9029   0.2084   74.952   17.167  101.221   13.120 -26.26945 21.60651 
1 1 1   16   10   14 o   52.393   15.652   0.2769   0.1419   0.5550   0.2146   0.0611   0.1891   71.879   18.480   38.116   16.568 33.76339 24.81960 
1 1 1   16   10   15 o   70.579   13.506   0.5072   0.1476   0.4344   0.2066   0.5832   0.2110   57.567   19.119   68.746   18.633 -11.17897 26.69702 
1 1 1   16   10   16 o   25.741   12.304  -0.0711   0.1434   0.1148   0.1965  -0.2827   0.2097   35.038   15.937   25.443   12.690 9.595127 20.37189 
1 1 1   16   11    0 o  697.151   5.8252   39.073   0.6525   39.073   0.6525   39.073   0.6525  697.151   5.8252  697.151   5.8252 0.000000 0.000000 
1 1 1   16   11    1 o  301.783   4.6060   7.3198   0.2234   7.2601   0.3142   7.3807   0.3177  300.507   6.5057  302.992   6.5239 -2.485504 9.213348 
1 1 1   16   11    2 o  148.885   5.1706   1.7818   0.1237   1.8884   0.1837   1.6933   0.1673  153.242   7.4598  145.118   7.1758 8.124054 10.35091 
1 1 1   16   11    3 o  131.617   5.1788   1.3925   0.1095   1.5704   0.1548   1.2142   0.1550  139.752   6.8946  122.614   7.9073 17.13824 10.49102 
1 1 1   16   11    4 o  719.654   4.1848   41.626   0.4840   41.099   0.6782   42.172   0.6908  714.979   5.9031  724.249   5.9352 -9.270874 8.370995 
1 1 1   16   11    5 f  470.653   4.2623   17.805   0.3224   18.212   0.4580   17.405   0.4539  475.921   5.9880  465.245   6.0706 10.67560 8.526935 
1 1 1   16   11    6 o  364.803   4.8245   10.699   0.2828   10.411   0.4063   10.970   0.3940  359.746   7.0276  369.290   6.6386 -9.543762 9.667388 
1 1 1   16   11    7 o  503.568   5.0062   20.392   0.4051   20.429   0.5564   20.350   0.5910  503.845   6.8721  502.812   7.3140 1.033417 10.03597 
1 1 1   16   11    8 o  125.891   7.7822   1.2819   0.1567   1.0735   0.2188   1.5012   0.2245  114.577   12.062  135.960   10.351 -21.38215 15.89520 
1 1 1   16   11    9 o  113.914   7.5849   1.0515   0.1381   1.0699   0.1934   1.0324   0.1972  114.449   10.635  112.335   11.066 2.114326 15.34813 
1 1 1   16   11   10 o  179.825   6.4071   2.6102   0.1851   2.8168   0.2665   2.4175   0.2574  186.412   8.8973  172.377   9.3266 14.03532 12.88981 
1 1 1   16   11   11 o   32.427   13.449   0.0264   0.1150   0.0277   0.1611   0.0251   0.1641   37.580   15.778   37.737   15.889 -0.1575356 22.39194 
1 1 1   16   11   12 o   86.171   10.771   0.6264   0.1459   0.5048   0.2004   0.7635   0.2128   74.686   17.073   93.536   14.636 -18.85048 22.48773 
1 1 1   16   11   13 f   46.145   15.266   0.1921   0.1317   0.0373   0.2002   0.3103   0.1750   39.479   17.104   56.712   17.473 -17.23283 24.45108 
1 1 1   16   11   14 o   72.149   14.558   0.5117   0.1630   0.4437   0.2640   0.5535   0.2071   59.754   21.523   71.524   18.028 -11.77014 28.07568 
1 1 1   16   11   15 o   38.959   15.418   0.1554   0.1432   0.0453   0.2007   0.2694   0.2043   35.196   16.047   46.072   18.358 -10.87564 24.38297 
1 1 1   16   11   16 o   60.336   15.451   0.4525   0.1505   0.3674   0.2141   0.5355   0.2116   45.919   18.619   57.080   19.352 -11.16034 26.85397 
1 1 1   16   12    0 o  770.983   5.9007   47.788   0.7310   47.788   0.7310   47.788   0.7310  770.983   5.9007  770.983   5.9007 0.000000 0.000000 
1 1 1   16   12    1 o  279.194   4.0965   6.2647   0.1838   6.2130   0.2592   6.3170   0.2607  278.005   5.8016  280.323   5.7866 -2.318085 8.194115 
1 1 1   16   12    2 o  669.285   4.0421   36.001   0.4347   35.727   0.6096   36.285   0.6202  666.650   5.6899  671.830   5.7446 -5.179749 8.085551 
1 1 1   16   12    3 o  298.571   4.5402   7.1652   0.2178   7.2366   0.2877   7.0692   0.3335  300.018   5.9676  296.495   6.9987 3.523804 9.197510 
1 1 1   16   12    4 o  454.473   4.4885   16.602   0.3278   16.478   0.4622   16.728   0.4651  452.677   6.3531  456.110   6.3449 -3.433289 8.978816 
1 1 1   16   12    5 f  173.930   5.3091   2.4322   0.1484   2.4294   0.2076   2.4352   0.2122  173.777   7.4351  173.977   7.5884 -0.2001648 10.62380 
1 1 1   16   12    6 o  572.966   5.1637   26.398   0.4755   26.638   0.7030   26.195   0.6455  575.314   7.6038  570.581   7.0395 4.732910 10.36210 
1 1 1   16   12    7 o  328.359   5.6382   8.6737   0.2975   8.4787   0.4149   8.8800   0.4268  324.454   7.9579  332.039   7.9991 -7.585205 11.28337 
1 1 1   16   12    8 o  255.986   6.1165   5.2761   0.2516   4.9570   0.3629   5.5714   0.3492  247.815   9.1126  262.832   8.2670 -15.01642 12.30378 
1 1 1   16   12    9 o  139.964   7.2294   1.5850   0.1620   1.8577   0.2473   1.3799   0.2145  151.061   10.249  130.072   10.348 20.98878 14.56446 
1 1 1   16   12   10 o  107.110   8.1712   0.9349   0.1396   0.7789   0.1933   1.1050   0.2018   96.678   12.752  115.893   10.966 -19.21417 16.81842 
1 1 1   16   12   11 o   23.433   11.142  -0.1386   0.1144  -0.0945   0.1536  -0.1936   0.1714   30.467   13.947   28.935   13.723 1.531794 19.56619 
1 1 1   16   12   12 o   42.849   14.063   0.1548   0.1119   0.3047   0.1601   0.0118   0.1564   57.909   16.438   35.400   15.228 22.50867 22.40753 
1 1 1   16   12   13 o   45.197   14.966   0.1866   0.1266   0.0832   0.1781   0.2922   0.1800   39.899   16.660   54.550   17.833 -14.65154 24.40446 
1 1 1   16   12   14 o   51.154   16.066   0.2759   0.1471   0.3180   0.2201   0.2418   0.1978   52.332   19.516   47.616   18.329 4.716183 26.77384 
1 1 1   16   12   15 o   48.441   16.207   0.2764   0.1484   0.3555   0.2060   0.1911   0.2139   51.229   18.924   41.638   17.856 9.590763 26.01821 
1 1 1   16   12   16 o   29.636   13.467   0.0506   0.1399  -0.0041   0.1950   0.1086   0.2008   29.960   14.328   33.658   15.600 -3.698277 21.18093 
1 1 1   16   13    0 o  302.652   6.0886   7.3721   0.2959   7.3721   0.2959   7.3721   0.2959  302.652   6.0886  302.652   6.0886 0.000000 0.000000 
1 1 1   16   13    1 o  525.940   4.3429   22.232   0.3671   22.445   0.5324   22.040   0.5067  528.365   6.2709  523.583   6.0222 4.781311 8.694321 
1 1 1   16   13    2 o  267.281   4.8851   5.7424   0.2098   5.4059   0.3341   5.9616   0.2696  259.242   8.0188  272.303   6.1621 -13.06052 10.11303 
1 1 1   16   13    3 o  526.888   4.9538   22.316   0.4194   22.163   0.6179   22.446   0.5712  524.942   7.3247  528.325   6.7279 -3.382568 9.945670 
1 1 1   16   13    4 o  434.087   4.5785   15.147   0.3194   14.762   0.4504   15.537   0.4530  428.431   6.5419  439.542   6.4128 -11.11005 9.160761 
1 1 1   16   13    5 o  243.233   4.9237   4.7566   0.1925   4.8141   0.2768   4.7028   0.2677  244.620   7.0420  241.783   6.8910 2.836090 9.852718 
1 1 1   16   13    6 o  416.445   5.0734   13.946   0.3395   14.121   0.4793   13.771   0.4811  418.870   7.1199  413.636   7.2371 5.233978 10.15230 
1 1 1   16   13    7 o  129.839   7.4963   1.3624   0.1557   1.2682   0.2362   1.4349   0.2071  124.678   11.936  132.999   9.7603 -8.320923 15.41819 
1 1 1   16   13    8 o   81.778   9.9947   0.5487   0.1286   0.6394   0.1831   0.4605   0.1807   87.725   13.418   73.758   15.722 13.96709 20.66949 
1 1 1   16   13    9 o  100.281   8.8828   0.8204   0.1417   0.9262   0.2041   0.7221   0.1968  105.936   12.215   93.059   13.556 12.87659 18.24711 
1 1 1   16   13   10 o  202.931   6.3160   3.3283   0.2060   3.3841   0.2803   3.2627   0.3037  204.133   8.5435  200.202   9.4403 3.930222 12.73231 
1 1 1   16   13   11 o  117.703   9.3433   1.1432   0.1753   1.2280   0.2278   1.0202   0.2744  121.072   11.861  108.317   16.267 12.75453 20.13177 
1 1 1   16   13   12 o  107.302   8.9322   0.9617   0.1526   0.8545   0.2074   1.0884   0.2254   98.796   13.410  112.087   12.740 -13.29070 18.49679 
1 1 1   16   13   13 o   36.841   14.367   0.0978   0.1228  -0.0016   0.1788   0.1865   0.1688   35.253   15.685   45.675   17.080 -10.42230 23.18944 
1 1 1   16   13   14 o   51.100   15.872   0.2775   0.1440   0.3799   0.2143   0.1931   0.1945   56.152   19.464   44.161   17.803 11.99099 26.37845 
1 1 1   16   13   15 o   39.739   15.238   0.1717   0.1364   0.1768   0.1996   0.1672   0.1867   40.420   17.289   39.783   16.859 0.6367874 24.14830 
1 1 1   16   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14    0 o  222.761   6.0489   3.9980   0.2162   3.9980   0.2162   3.9980   0.2162  222.761   6.0489  222.761   6.0489 0.000000 0.000000 
1 1 1   16   14    1 o  245.669   4.2612   4.8509   0.1682   4.7543   0.2355   4.9515   0.2404  243.173   6.0267  248.164   6.0276 -4.991714 8.523739 
1 1 1   16   14    2 o  464.473   4.3907   17.340   0.3277   17.325   0.4621   17.356   0.4648  464.179   6.1954  464.601   6.2257 -0.4227905 8.783088 
1 1 1   16   14    3 o  649.126   4.6777   33.872   0.4879   34.334   0.6976   33.429   0.6828  653.388   6.6437  644.726   6.5902 8.662903 9.357838 
1 1 1   16   14    4 o  233.604   5.1560   4.3875   0.1936   3.9368   0.2561   4.9881   0.2956  221.212   7.2040  248.995   7.3875 -27.78366 10.31858 
1 1 1   16   14    5 o   87.037   9.0989   0.6168   0.1254   0.7566   0.1565   0.3663   0.2095   96.347   10.267   66.328   18.795 30.01899 21.41634 
1 1 1   16   14    6 o  104.078   9.6464   0.8809   0.1595   0.8959   0.1963   0.8516   0.2737  104.650   11.882  100.958   17.506 3.691666 21.15735 
1 1 1   16   14    7 o  275.144   5.7102   6.0933   0.2525   5.7909   0.3688   6.3601   0.3464  267.941   8.5648  280.908   7.6733 -12.96698 11.49937 
1 1 1   16   14    8 o  212.236   5.7604   3.6284   0.1965   3.6939   0.2705   3.5552   0.2858  213.912   7.8692  209.778   8.4782 4.133774 11.56734 
1 1 1   16   14    9 o  235.641   6.5564   4.4828   0.2483   4.4174   0.3365   4.5610   0.3679  233.433   8.9692  237.029   9.6578 -3.595520 13.18025 
1 1 1   16   14   10 o  144.858   7.2294   1.7012   0.1683   1.6788   0.2250   1.7297   0.2535  143.032   9.8497  144.838   10.974 -1.806030 14.74581 
1 1 1   16   14   11 o  166.580   7.7651   2.2679   0.2079   2.9039   0.2924   1.6178   0.2956  187.354   9.7438  137.790   13.524 49.56398 16.66871 
1 1 1   16   14   12 o   38.614   14.753   0.1050   0.1275  -0.1638   0.1707   0.4450   0.1919   29.009   13.739   68.363   17.420 -39.35403 22.18602 
1 1 1   16   14   13 o   70.949   12.608   0.4627   0.1385   0.5159   0.1909   0.4037   0.2012   71.573   16.871   61.633   18.690 9.940109 25.17807 
1 1 1   16   14   14 o   46.234   16.936   0.2301   0.1645   0.1651   0.2272   0.3016   0.2384   43.077   18.436   50.135   19.878 -7.057285 27.11098 
1 1 1   16   14   15 o   47.862   16.600   0.2863   0.1559   0.0905   0.2093   0.5303   0.2337   36.320   16.492   59.282   20.336 -22.96190 26.18275 
1 1 1   16   15    0 o  694.292   5.7154   38.760   0.6376   38.760   0.6376   38.760   0.6376  694.292   5.7154  694.292   5.7154 0.000000 0.000000 
1 1 1   16   15    1 o  803.880   4.3373   51.943   0.5603   50.356   0.7893   53.555   0.7955  791.345   6.2071  816.111   6.0655 -24.76605 8.678617 
1 1 1   16   15    2 o  163.866   6.5332   2.1595   0.1720   1.9562   0.2367   2.3870   0.2504  155.593   9.5140  171.969   9.0948 -16.37560 13.16169 
1 1 1   16   15    3 o  352.039   5.1192   9.9641   0.2896   9.6822   0.4689   10.138   0.3682  346.840   8.4129  355.031   6.4542 -8.190948 10.60350 
1 1 1   16   15    4 o  367.982   4.9684   10.888   0.2938   10.862   0.4685   10.905   0.3772  367.345   7.9367  368.185   6.3749 -0.8395081 10.17994 
1 1 1   16   15    5 o  603.652   5.0980   29.306   0.4945   29.629   0.7932   29.100   0.6325  606.551   8.1377  601.350   6.5454 5.201599 10.44341 
1 1 1   16   15    6 o  121.955   8.1482   1.2040   0.1588   1.1345   0.2364   1.2610   0.2143  117.724   12.698  124.481   10.820 -6.756996 16.68221 
1 1 1   16   15    7 o  253.134   5.8675   5.1597   0.2387   5.0246   0.3527   5.2739   0.3242  249.461   8.7980  255.696   7.8897 -6.235336 11.81746 
1 1 1   16   15    8 o  278.318   5.6888   6.2418   0.2544   6.2021   0.3686   6.2779   0.3516  276.988   8.2816  278.762   7.8492 -1.773834 11.41029 
1 1 1   16   15    9 o  170.446   6.6212   2.3476   0.1814   2.6907   0.2645   2.0433   0.2491  182.027   9.0423  158.175   9.8506 23.85211 13.37150 
1 1 1   16   15   10 o   48.234   14.133   0.1986   0.1166   0.2198   0.1693   0.1795   0.1608   51.746   17.311   48.074   16.850 3.672691 24.15772 
1 1 1   16   15   11 o   40.892   14.901   0.1252   0.1271   0.1655   0.1833   0.0878   0.1763   47.270   17.773   41.715   16.903 5.555157 24.52769 
1 1 1   16   15   12 o   88.534   10.954   0.6790   0.1525   0.5577   0.2198   0.7917   0.2118   75.429   18.314   93.233   14.619 -17.80363 23.43390 
1 1 1   16   15   13 o   93.600   10.544   0.7757   0.1558   0.7461   0.2282   0.8015   0.2133   85.706   17.170   91.046   15.107 -5.339912 22.86969 
1 1 1   16   15   14 o   52.438   15.734   0.2958   0.1432   0.2923   0.2118   0.2987   0.1942   49.650   19.004   50.465   18.416 -0.8156548 26.46326 
1 1 1   16   15   15 o   49.406   16.161   0.3070   0.1478   0.4554   0.2195   0.1839   0.1999   54.116   19.605   39.340   17.067 14.77607 25.99320 
1 1 1   16   16    0 o  759.561   5.7989   46.395   0.7077   46.395   0.7077   46.395   0.7077  759.561   5.7989  759.561   5.7989 0.000000 0.000000 
1 1 1   16   16    1 o  380.888   4.3124   11.662   0.2640   12.081   0.3587   11.167   0.3898  387.603   5.7585  372.615   6.5106 14.98743 8.691807 
1 1 1   16   16    2 o  399.644   4.2028   12.839   0.2699   13.211   0.3842   12.476   0.3793  405.309   5.8982  393.866   5.9928 11.44293 8.408526 
1 1 1   16   16    3 o  212.798   4.9540   3.6410   0.1694   3.6080   0.2377   3.6750   0.2415  211.757   6.9863  213.715   7.0308 -1.957855 9.911605 
1 1 1   16   16    4 o  335.220   4.7110   9.0358   0.2538   8.8181   0.3563   9.2601   0.3615  331.029   6.6981  339.228   6.6321 -8.199860 9.426004 
1 1 1   16   16    5 o  392.174   4.5973   12.369   0.2897   11.934   0.4054   12.823   0.4142  385.036   6.5524  399.136   6.4577 -14.09998 9.199748 
1 1 1   16   16    6 o  366.701   5.7276   10.824   0.3375   10.318   0.4453   11.508   0.5174  357.749   7.7459  377.694   8.5247 -19.94458 11.51819 
1 1 1   16   16    7 o  287.848   5.4481   6.6722   0.2520   6.3371   0.3601   6.9938   0.3528  280.171   7.9978  294.421   7.4571 -14.25018 10.93494 
1 1 1   16   16    8 o  188.328   5.9827   2.8604   0.1811   2.6543   0.2538   3.0739   0.2584  181.038   8.7249  194.905   8.2485 -13.86655 12.00671 
1 1 1   16   16    9 o  141.796   6.6098   1.6265   0.1506   1.4822   0.2117   1.7743   0.2143  134.463   9.8661  147.391   9.0932 -12.92841 13.41739 
1 1 1   16   16   10 o   72.539   11.135   0.4447   0.1256   0.3810   0.1847   0.4995   0.1714   65.325   17.317   75.775   14.606 -10.45059 22.65429 
1 1 1   16   16   11 o   61.440   13.853   0.3372   0.1335   0.2988   0.1917   0.3735   0.1861   57.082   18.384   63.302   17.637 -6.220402 25.47578 
1 1 1   16   16   12 o   56.846   15.062   0.3061   0.1398   0.5882   0.2190   0.1120   0.1816   77.093   18.002   41.871   17.085 35.22190 24.81868 
1 1 1   16   16   13 o   32.745   14.116   0.0337   0.1350   0.2714   0.2088  -0.1369   0.1770   50.737   18.991   29.311   13.913 21.42587 23.54222 
1 1 1   16   16   14 o   46.703   16.337   0.2403   0.1512   0.3125   0.2434   0.1949   0.1929   49.729   19.961   43.317   17.633 6.412216 26.63396 
1 1 1   16   17    0 o  164.982   10.543   2.2197   0.2769   2.2197   0.2769   2.2197   0.2769  164.982   10.543  164.982   10.543 0.000000 0.000000 
1 1 1   16   17    1 o  556.849   5.2874   24.935   0.4731   24.870   0.6573   25.004   0.6817  555.925   7.3571  557.383   7.6103 -1.458069 10.58501 
1 1 1   16   17    2 o  463.201   4.3068   17.249   0.3206   17.024   0.4514   17.478   0.4554  460.036   6.1061  466.134   6.0790 -6.097809 8.616190 
1 1 1   16   17    3 o  295.725   4.4925   7.0317   0.2135   7.0997   0.3032   6.9649   0.3007  297.045   6.3510  294.213   6.3601 2.832611 8.988085 
1 1 1   16   17    4 o  317.325   4.9864   8.0991   0.2543   8.2134   0.3515   7.9735   0.3683  319.413   6.8473  314.672   7.2838 4.741089 9.996974 
1 1 1   16   17    5 f  171.690   6.4266   2.3735   0.1773   2.4554   0.2571   2.2993   0.2448  174.193   9.2189  168.566   9.0715 5.626373 12.93373 
1 1 1   16   17    6 o   78.291   9.4898   0.5026   0.1170   0.5919   0.1621   0.4055   0.1689   84.558   12.290   69.159   15.572 15.39881 19.83759 
1 1 1   16   17    7 o  247.270   5.9179   4.9279   0.2352   4.8549   0.3337   4.9999   0.3314  245.035   8.4750  248.702   8.2922 -3.667542 11.85688 
1 1 1   16   17    8 o  200.559   5.8360   3.2457   0.1881   3.4466   0.2659   3.0443   0.2661  206.289   8.0201  193.770   8.5468 12.51907 11.72048 
1 1 1   16   17    9 o  134.136   7.2873   1.4642   0.1565   1.4773   0.2228   1.4515   0.2198  133.854   10.442  132.688   10.393 1.166245 14.73203 
1 1 1   16   17   10 o   28.600   12.546  -0.0184   0.1106  -0.0855   0.1601   0.0429   0.1530   31.336   14.304   37.178   15.475 -5.841179 21.07326 
1 1 1   16   17   11 o   81.880   10.396   0.5726   0.1337   0.6040   0.1931   0.5436   0.1853   81.514   15.305   77.130   15.490 4.384163 21.77527 
1 1 1   16   17   12 o   66.835   13.440   0.4121   0.1393   0.3653   0.1984   0.4576   0.1957   59.729   18.641   67.417   17.804 -7.687485 25.77669 
1 1 1   16   17   13 o   56.201   15.418   0.3190   0.1434   0.1432   0.1965   0.5196   0.2099   42.558   17.611   69.100   18.522 -26.54284 25.55846 
1 1 1   16   17   14 o   50.441   16.868   0.2969   0.1607   0.1485   0.2285   0.4423   0.2261   40.960   17.999   57.319   19.984 -16.35858 26.89431 
1 1 1   16   18    0 f  367.201   9.2228   10.884   0.5434   10.884   0.5434   10.884   0.5434  367.201   9.2228  367.201   9.2228 0.000000 0.000000 
1 1 1   16   18    1 o  334.339   5.0638   8.9897   0.2721   8.7102   0.3769   9.2936   0.3931  328.957   7.1304  339.788   7.1992 -10.83142 10.13270 
1 1 1   16   18    2 o  158.665   6.4120   2.0259   0.1635   1.8920   0.2239   2.1787   0.2392  152.939   9.1537  164.160   9.1043 -11.22101 12.91043 
1 1 1   16   18    3 o  365.434   4.3844   10.739   0.2575   10.804   0.3640   10.673   0.3642  366.401   6.1828  364.166   6.2234 2.235474 8.772545 
1 1 1   16   18    4 o  250.444   5.1874   5.0465   0.2088   5.5149   0.3124   4.6683   0.2807  261.625   7.4299  240.722   7.2554 20.90317 10.38480 
1 1 1   16   18    5 o   72.104   9.8789   0.4279   0.1115   0.4301   0.1619   0.4260   0.1537   71.434   14.596   71.197   13.931 0.2362747 20.17690 
1 1 1   16   18    6 o   69.779   10.034   0.4022   0.1093   0.5469   0.1574   0.2676   0.1518   81.101   12.479   56.413   16.005 24.68785 20.29515 
1 1 1   16   18    7 o  288.000   6.1579   6.6912   0.2850   6.7677   0.3846   6.5980   0.4244  289.176   8.2761  285.270   9.2584 3.906036 12.41825 
1 1 1   16   18    8 o   50.183   13.410   0.2151   0.1102   0.3375   0.1603   0.1052   0.1518   62.453   15.921   41.994   16.084 20.45947 22.63117 
1 1 1   16   18    9 o   74.803   10.228   0.4681   0.1197   0.4171   0.1708   0.5174   0.1679   68.870   15.773   77.499   13.993 -8.629097 21.08571 
1 1 1   16   18   10 o  128.157   7.2960   1.3479   0.1496   1.3674   0.2118   1.3285   0.2114  127.719   10.411  125.805   10.555 1.914192 14.82572 
1 1 1   16   18   11 o   73.219   11.619   0.4691   0.1321   0.4016   0.1813   0.5457   0.1930   64.801   17.144   76.375   16.228 -11.57364 23.60678 
1 1 1   16   18   12 o   82.611   11.742   0.6097   0.1515   0.5840   0.2157   0.6347   0.2128   75.929   17.962   80.111   17.052 -4.182785 24.76638 
1 1 1   16   18   13 o   43.976   15.240   0.1898   0.1314   0.0051   0.1812   0.3943   0.1908   34.648   15.576   59.753   18.216 -25.10460 23.96699 
1 1 1   16   18   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19    0 o  515.965   8.9736   21.480   0.7435   21.480   0.7435   21.480   0.7435  515.965   8.9736  515.965   8.9736 0.000000 0.000000 
1 1 1   16   19    1 o  518.687   5.4688   21.645   0.4558   21.396   0.6395   21.902   0.6500  515.370   7.7211  521.420   7.7571 -6.050049 10.94480 
1 1 1   16   19    2 o  239.758   5.5707   4.6254   0.2146   4.2010   0.2910   5.1315   0.3178  228.329   7.9312  252.359   7.8372 -24.02983 11.15016 
1 1 1   16   19    3 o  505.818   4.5508   20.579   0.3699   20.545   0.5185   20.615   0.5279  505.138   6.3872  505.974   6.4926 -0.8350220 9.107674 
1 1 1   16   19    4 o  164.384   5.4910   2.1751   0.1451   2.2429   0.1999   2.0998   0.2108  166.797   7.4574  161.130   8.1684 5.667480 11.06054 
1 1 1   16   19    5 o   55.669   11.298   0.2603   0.0976   0.3793   0.1459   0.1639   0.1313   67.009   14.003   45.913   15.245 21.09557 20.69988 
1 1 1   16   19    6 o  107.574   7.3483   0.9389   0.1263   0.9365   0.1825   0.9410   0.1749  106.848   10.775  107.209   10.278 -0.3607101 14.89089 
1 1 1   16   19    7 o  239.949   6.0230   4.6478   0.2322   4.9284   0.3240   4.3511   0.3331  246.603   8.1754  231.514   8.9531 15.08862 12.12416 
1 1 1   16   19    8 o  135.534   7.3044   1.4948   0.1585   1.6749   0.2151   1.2806   0.2345  142.913   9.4176  124.102   11.905 18.81167 15.17930 
1 1 1   16   19    9 o   72.067   11.144   0.4403   0.1249   0.4813   0.1756   0.3984   0.1777   73.905   15.290   66.712   16.630 7.193214 22.59112 
1 1 1   16   19   10 o   54.386   13.339   0.2637   0.1157   0.3552   0.1665   0.1784   0.1609   62.098   16.431   46.740   16.804 15.35802 23.50199 
1 1 1   16   19   11 f   88.510   10.356   0.6741   0.1445   0.7809   0.2066   0.5717   0.2023   92.740   14.321   77.483   16.734 15.25758 22.02576 
1 1 1   16   19   12 o   67.816   13.546   0.4284   0.1425   0.3748   0.2021   0.4813   0.2009   59.803   18.836   68.489   18.010 -8.685757 26.06062 
1 1 1   16   19   13 o   29.812   13.404  -0.0103   0.1343   0.2818   0.1926  -0.2869   0.1874   50.268   18.340   25.952   12.772 24.31557 22.34920 
1 1 1   16   20    0 o  336.740   10.913   9.1951   0.5892   9.1951   0.5892   9.1951   0.5892  336.740   10.913  336.740   10.913 0.000000 0.000000 
1 1 1   16   20    1 o  245.630   8.3403   4.8653   0.3292   4.6194   0.4639   5.1148   0.4673  238.561   12.141  251.432   11.564 -12.87091 16.76731 
1 1 1   16   20    2 o  343.233   5.3842   9.4811   0.2970   9.2828   0.4118   9.6960   0.4287  339.363   7.5503  346.811   7.6928 -7.448761 10.77893 
1 1 1   16   20    3 o  122.317   5.9085   1.2048   0.1161   1.0507   0.1621   1.3673   0.1665  113.724   8.9412  129.948   8.0120 -16.22444 12.00568 
1 1 1   16   20    4 o  309.507   4.5949   7.7088   0.2285   7.9724   0.3260   7.4540   0.3205  314.519   6.4490  304.106   6.5587 10.41373 9.198191 
1 1 1   16   20    5 o  264.294   5.7210   5.6290   0.2430   5.8747   0.3272   5.3269   0.3628  269.708   7.5490  256.590   8.7993 13.11758 11.59374 
1 1 1   16   20    6 o  377.789   5.5151   11.508   0.3348   11.344   0.4753   11.671   0.4718  374.380   7.8998  379.797   7.7297 -5.416077 11.05240 
1 1 1   16   20    7 o   83.928   9.2539   0.5804   0.1227   0.6609   0.1883   0.5209   0.1618   88.436   13.694   78.417   13.317 10.01911 19.10215 
1 1 1   16   20    8 o   88.980   10.065   0.6583   0.1414   0.6474   0.1941   0.6706   0.2063   86.757   14.433   88.060   15.126 -1.303391 20.90680 
1 1 1   16   20    9 o   93.271   8.7262   0.7217   0.1293   0.7955   0.1831   0.6484   0.1826   96.646   12.049   86.463   13.588 10.18235 18.16087 
1 1 1   16   20   10 o   40.166   14.391   0.1281   0.1179   0.0401   0.1628   0.2251   0.1709   37.214   15.755   50.480   17.388 -13.26580 23.46403 
1 1 1   16   20   11 o   23.501   11.136  -0.1146   0.1124   0.0025   0.1654  -0.2150   0.1532   34.826   15.308   25.251   12.231 9.574429 19.59441 
1 1 1   16   20   12 o   46.901   15.318   0.2117   0.1328   0.2408   0.1888   0.1833   0.1868   49.457   18.141   45.504   17.730 3.952953 25.36644 
1 1 1   16   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   21    0 o   32.463   20.828   0.0182   0.2466   0.0182   0.2466   0.0182   0.2466   32.463   20.828   32.463   20.828 0.000000 0.000000 
1 1 1   16   21    1 o  154.797   8.9023   1.9413   0.2205   2.0547   0.3107   1.8262   0.3130  158.698   12.280  149.380   13.174 9.318268 18.00961 
1 1 1   16   21    2 o  386.608   5.0360   12.030   0.3129   12.214   0.4416   11.844   0.4434  389.234   7.0597  383.270   7.1986 5.964325 10.08266 
1 1 1   16   21    3 o  297.686   6.5143   7.1433   0.3116   8.1782   0.4590   6.2586   0.4244  318.061   8.9809  278.140   9.4956 39.92160 13.06997 
1 1 1   16   21    4 o  204.046   5.4432   3.3542   0.1785   3.4261   0.2504   3.2800   0.2545  205.965   7.5640  201.486   7.8607 4.479355 10.90891 
1 1 1   16   21    5 o  218.485   5.3792   3.8479   0.1889   3.7651   0.2592   3.9417   0.2757  215.797   7.4749  220.745   7.7731 -4.948273 10.78409 
1 1 1   16   21    6 o  218.878   5.4213   3.8658   0.1907   3.6405   0.2668   4.1011   0.2726  211.913   7.8347  224.993   7.5404 -13.07947 10.87388 
1 1 1   16   21    7 o   60.939   12.023   0.3167   0.1136   0.7236   0.1712  -0.0032   0.1518   92.989   11.714   34.753   14.974 58.23573 19.01180 
1 1 1   16   21    8 o   96.818   8.6166   0.7738   0.1327   0.6287   0.1808   0.9430   0.1952   85.459   13.623  105.854   11.672 -20.39442 17.93942 
1 1 1   16   21    9 o   38.996   13.838   0.1182   0.1088   0.2011   0.1551   0.0379   0.1526   48.606   16.567   36.513   15.343 12.09328 22.58083 
1 1 1   16   21   10 o   59.729   13.808   0.3232   0.1299   0.1524   0.1903   0.4723   0.1778   45.747   17.873   71.370   15.905 -25.62308 23.92539 
1 1 1   16   21   11 o   42.220   15.361   0.1502   0.1350  -0.0237   0.1906   0.3252   0.1912   35.705   16.017   57.262   18.354 -21.55702 24.35963 
1 1 1   16   21   12 o   67.711   13.978   0.4391   0.1471   0.4702   0.2038   0.4054   0.2124   66.081   18.475   60.474   19.339 5.607445 26.74553 
1 1 1   16   22    0 o   32.080   20.474   0.0297   0.2345   0.0297   0.2345   0.0297   0.2345   32.080   20.474   32.080   20.474 0.000000 0.000000 
1 1 1   16   22    1 f  124.441   10.608   1.2641   0.2101   1.4739   0.3139   1.0938   0.2828  133.499   14.884  114.549   15.783 18.95035 21.69422 
1 1 1   16   22    2 o   58.449   11.746   0.2874   0.1065   0.2977   0.1459   0.2756   0.1558   59.188   15.245   57.175   16.214 2.012280 22.25530 
1 1 1   16   22    3 o   35.756   14.325   0.0522   0.1251  -0.1011   0.1561   0.3274   0.2091   30.843   14.096   62.515   19.074 -31.67189 23.71741 
1 1 1   16   22    4 o  132.488   6.0316   1.4162   0.1284   1.6743   0.1829   1.1653   0.1803  143.624   7.9562  119.463   9.4711 24.16139 12.36946 
1 1 1   16   22    5 o  296.727   5.4272   7.1036   0.2588   6.8751   0.3570   7.3565   0.3756  291.334   7.6264  301.320   7.7574 -9.985687 10.87837 
1 1 1   16   22    6 o  103.634   7.4501   0.8759   0.1232   1.0264   0.1781   0.7377   0.1707  111.596   10.041   94.051   11.535 17.54523 15.29322 
1 1 1   16   22    7 o  213.363   5.8372   3.6870   0.2001   3.9186   0.2758   3.4292   0.2909  219.273   7.8265  204.723   8.8425 14.55020 11.80861 
1 1 1   16   22    8 o  122.506   7.7721   1.2330   0.1522   1.1266   0.2104   1.3497   0.2204  115.583   11.482  126.878   10.917 -11.29485 15.84369 
1 1 1   16   22    9 o   88.274   10.124   0.6589   0.1410   0.4794   0.1991   0.8396   0.1998   71.775   17.431   98.331   12.960 -26.55605 21.72113 
1 1 1   16   22   10 o   87.032   10.819   0.6517   0.1481   0.4984   0.2098   0.8037   0.2089   71.827   18.167   94.707   14.162 -22.87934 23.03489 
1 1 1   16   22   11 o   65.249   14.277   0.3987   0.1455   0.4938   0.2043   0.3006   0.2074   70.014   18.044   54.792   19.138 15.22173 26.30252 
1 1 1   16   23    0 o  159.374   14.588   2.1383   0.3664   2.1383   0.3664   2.1383   0.3664  159.374   14.588  159.374   14.588 0.000000 0.000000 
1 1 1   16   23    1 o  287.605   7.4518   6.6829   0.3444   6.5858   0.4999   6.7707   0.4752  284.609   10.929  288.784   10.240 -4.175354 14.97670 
1 1 1   16   23    2 o  210.866   5.4314   3.5839   0.1840   4.0112   0.2647   3.1842   0.2561  222.783   7.3945  198.389   8.0317 24.39389 10.91723 
1 1 1   16   23    3 o  115.905   7.2757   1.0905   0.1348   0.9338   0.1870   1.2601   0.1946  106.468   11.092  124.137   9.8348 -17.66881 14.82443 
1 1 1   16   23    4 o  346.276   5.2099   9.6713   0.2899   10.045   0.3913   9.2166   0.4317  352.391   6.9097  337.178   7.9668 15.21304 10.54577 
1 1 1   16   23    5 o   64.323   11.068   0.3484   0.1103   0.3686   0.1517   0.3257   0.1606   65.301   14.797   61.214   16.109 4.086761 21.87321 
1 1 1   16   23    6 o  113.122   6.8128   1.0421   0.1233   1.1247   0.1733   0.9574   0.1754  116.884   9.3037  107.493   10.277 9.390755 13.86309 
1 1 1   16   23    7 o   55.773   12.309   0.2696   0.1074   0.0961   0.1481   0.4616   0.1559   40.413   15.775   72.889   13.812 -32.47607 20.96758 
1 1 1   16   23    8 o   84.703   9.4153   0.6004   0.1260   0.4606   0.1859   0.7191   0.1714   71.233   16.553   91.776   11.899 -20.54330 20.38583 
1 1 1   16   23    9 o   32.005   13.536   0.0221   0.1200   0.0724   0.1794  -0.0186   0.1614   40.572   16.812   34.084   15.045 6.487518 22.56125 
1 1 1   16   23   10 f   72.724   12.237   0.4678   0.1379   0.5509   0.2025   0.3958   0.1884   76.098   16.987   63.898   17.726 12.20003 24.55146 
1 1 1   16   23   11 o   80.912   18.323   0.6712   0.2327   0.7500   0.2777   0.4853   0.4265   82.867   20.866   62.377   25.889 20.49037 33.25110 
1 1 1   16   24    0 o  124.836   16.574   1.3625   0.3161   1.3625   0.3161   1.3625   0.3161  124.836   16.574  124.836   16.574 0.000000 0.000000 
1 1 1   16   24    1 o  234.960   8.3301   4.4743   0.3145   4.6051   0.4473   4.3464   0.4423  237.369   11.727  230.219   11.997 7.149918 16.77700 
1 1 1   16   24    2 f  224.711   6.7290   4.0818   0.2430   4.1049   0.4454   4.0720   0.2899  223.395   12.455  224.151   8.0495 -0.7561035 14.82990 
1 1 1   16   24    3 o  130.943   7.1605   1.3922   0.1501   1.4968   0.2147   1.2922   0.2100  135.142   9.9551  125.371   10.519 9.770561 14.48272 
1 1 1   16   24    4 o   92.445   6.7750   0.6957   0.0999   0.7716   0.1433   0.6238   0.1395   96.849   9.3220   86.775   10.197 10.07433 13.81573 
1 1 1   16   24    5 o  133.799   6.1556   1.4496   0.1324   1.5576   0.1962   1.3594   0.1793  137.844   8.9066  128.794   8.7125 9.049881 12.45936 
1 1 1   16   24    6 o   46.729   12.768   0.1885   0.0986   0.1234   0.1366   0.2592   0.1424   41.786   15.417   54.419   15.524 -12.63282 21.87905 
1 1 1   16   24    7 f   78.763   9.3801   0.5181   0.1164   0.6446   0.1668   0.3981   0.1625   86.894   12.287   66.847   15.439 20.04689 19.73122 
1 1 1   16   24    8 o  121.487   7.5770   1.2145   0.1472   1.1009   0.2054   1.3343   0.2110  113.971   11.369  126.021   10.513 -12.05007 15.48515 
1 1 1   16   24    9 o   56.156   14.808   0.2876   0.1355   0.1909   0.1873   0.3939   0.1964   48.470   18.015   64.355   18.188 -15.88515 25.60003 
1 1 1   16   24   10 o   68.857   14.229   0.4374   0.1522   0.5530   0.2173   0.3261   0.2134   74.732   18.251   57.281   19.434 17.45127 26.66067 
1 1 1   16   25    0 o   25.273   17.195  -0.0964   0.2131  -0.0964   0.2131  -0.0964   0.2131   25.273   17.195   25.273   17.195 0.000000 0.000000 
1 1 1   16   25    1 o   54.591   16.700   0.2517   0.1602   0.3238   0.2273   0.1805   0.2257   62.020   20.024   52.191   19.702 9.829823 28.09109 
1 1 1   16   25    2 o  223.980   7.6382   4.0691   0.2749   4.1129   0.3919   4.0266   0.3858  224.102   10.883  221.762   10.825 2.340179 15.34958 
1 1 1   16   25    3 o   54.465   12.236   0.2539   0.1045   0.2131   0.1472   0.2954   0.1483   50.576   16.093   58.354   15.538 -7.778160 22.37047 
1 1 1   16   25    4 o   76.765   11.386   0.4955   0.1362   0.5758   0.1987   0.4244   0.1870   81.422   15.758   69.385   16.925 12.03712 23.12493 
1 1 1   16   25    5 o  128.193   6.0348   1.3316   0.1243   1.4027   0.1738   1.2572   0.1779  130.827   8.3120  123.612   9.0157 7.215134 12.26264 
1 1 1   16   25    6 o   80.139   9.4574   0.5352   0.1194   0.4629   0.1705   0.6049   0.1674   72.520   15.121   84.101   12.788 -11.58034 19.80337 
1 1 1   16   25    7 o   87.233   8.9310   0.6328   0.1234   0.8024   0.1737   0.4598   0.1754   97.418   11.307   71.735   15.656 25.68314 19.31223 
1 1 1   16   25    8 f   97.771   8.8323   0.7965   0.1373   0.9500   0.1955   0.6471   0.1928  105.485   11.730   85.474   14.560 20.01141 18.69715 
1 1 1   16   25    9 o   39.904   14.839   0.1213   0.1271   0.1454   0.1801   0.0973   0.1793   44.691   17.411   41.609   16.977 3.082130 24.31783 
1 1 1   16   26    0 o   44.048   23.777   0.2604   0.2343   0.2604   0.2343   0.2604   0.2343   44.048   23.777   44.048   23.777 0.000000 0.000000 
1 1 1   16   26    1 o  126.296   10.047   1.3127   0.2022   1.4164   0.2900   1.2145   0.2821  129.772   14.134  119.729   14.993 10.04323 20.60507 
1 1 1   16   26    2 o   99.194   11.745   0.8215   0.1836   1.2141   0.2733   0.4985   0.2478  119.806   14.487   74.638   20.180 45.16761 24.84205 
1 1 1   16   26    3 o   72.674   9.7608   0.4398   0.1111   0.5083   0.1575   0.3721   0.1567   77.216   13.168   65.300   15.218 11.91640 20.12431 
1 1 1   16   26    4 o   61.892   12.118   0.3280   0.1162   0.1711   0.1614   0.4971   0.1675   47.293   16.847   75.847   14.269 -28.55371 22.07786 
1 1 1   16   26    5 o   73.223   8.8948   0.4454   0.1025   0.5977   0.1346   0.2348   0.1582   84.621   10.096   52.357   16.687 32.26374 19.50337 
1 1 1   16   26    6 o  134.860   6.8358   1.4844   0.1477   1.6838   0.2106   1.2916   0.2071  142.768   9.2300  124.476   10.448 18.29156 13.94120 
1 1 1   16   26    7 o   88.744   9.2574   0.6573   0.1301   0.7006   0.1851   0.6150   0.1828   90.019   13.188   83.844   14.066 6.174500 19.28194 
1 1 1   16   26    8 o   41.863   14.256   0.1464   0.1148   0.1838   0.1628   0.1094   0.1619   47.101   16.909   41.591   16.417 5.509899 23.56712 
1 1 1   16   27    0 o   43.581   23.876   0.2608   0.2397   0.2608   0.2397   0.2608   0.2397   43.581   23.876   43.581   23.876 0.000000 0.000000 
1 1 1   16   27    1 o  260.563   7.8901   5.5229   0.3304   5.8310   0.5033   5.2896   0.4379  265.735   11.786  253.675   10.743 12.05928 15.94729 
1 1 1   16   27    2 o  189.117   8.3611   2.9153   0.2541   2.8682   0.3633   2.9604   0.3556  185.710   12.241  188.923   11.770 -3.213379 16.98175 
1 1 1   16   27    3 o  145.224   6.6544   1.7111   0.1553   1.9063   0.2255   1.5350   0.2141  152.335   9.2568  136.445   9.8326 15.89058 13.50435 
1 1 1   16   27    4 o   36.622   13.781   0.0869   0.1102   0.0818   0.1600   0.0916   0.1521   40.575   16.220   40.582   15.944 -0.7686615E-02 22.74484 
1 1 1   16   27    5 o  102.570   6.7066   0.8589   0.1099   0.9300   0.1553   0.7874   0.1556  106.034   9.2068   97.215   10.110 8.818497 13.67367 
1 1 1   16   27    6 o   47.535   13.292   0.1972   0.1055   0.2864   0.1494   0.1084   0.1490   56.654   15.809   41.212   15.896 15.44291 22.41907 
1 1 1   16   27    7 o   76.198   10.907   0.4957   0.1297   0.3977   0.1791   0.6039   0.1882   65.720   16.873   82.427   14.749 -16.70708 22.41064 
1 1 1   16   28    0 o   39.107   22.713   0.1995   0.2342   0.1995   0.2342   0.1995   0.2342   39.107   22.713   39.107   22.713 0.000000 0.000000 
1 1 1   16   28    1 o  127.467   10.139   1.3415   0.2060   1.2823   0.2871   1.4042   0.2956  122.752   14.857  128.662   14.554 -5.909393 20.79774 
1 1 1   16   28    2 o   61.043   16.951   0.3281   0.1722   0.2525   0.2414   0.4064   0.2457   56.838   20.565   67.494   20.689 -10.65643 29.17163 
1 1 1   16   28    3 o  121.766   7.0493   1.2089   0.1373   1.1375   0.1953   1.2788   0.1932  117.072   10.491  124.444   9.7393 -7.372581 14.31500 
1 1 1   16   28    4 o   53.135   13.838   0.2465   0.1193   0.2935   0.1734   0.2042   0.1645   57.709   17.315   49.924   17.063 7.785336 24.30964 
1 1 1   16   28    5 o  125.500   6.8028   1.2861   0.1367   1.6112   0.1855   0.8996   0.2022  139.988   8.2808  102.856   12.492 37.13177 14.98728 
1 1 1   16   28    6 o   57.679   12.860   0.2926   0.1162   0.1491   0.1715   0.4143   0.1579   45.384   17.162   68.099   14.849 -22.71451 22.69449 
1 1 1   16   29    0 o  147.028   14.875   1.9159   0.3432   1.9159   0.3432   1.9159   0.3432  147.028   14.875  147.028   14.875 0.000000 0.000000 
1 1 1   16   29    1 o  102.504   13.088   0.8894   0.2107   0.8260   0.2997   0.9513   0.2961   95.612   20.144  103.649   18.457 -8.036690 27.32067 
1 1 1   16   29    2 o   45.303   17.734   0.1216   0.1876   0.1428   0.2874   0.1059   0.2475   52.854   21.521   48.558   19.894 4.296101 29.30758 
1 1 1   16   29    3 o   51.763   12.364   0.2322   0.1014   0.2523   0.1435   0.2122   0.1434   53.708   15.664   49.904   15.882 3.804352 22.30691 
1 1 1   16   29    4 o   85.236   10.776   0.6118   0.1443   0.8267   0.2123   0.4272   0.1967   97.947   13.877   68.608   17.719 29.33932 22.50593 
1 1 1   16   29    5 o   92.305   36.453   1.0411   0.7989   1.0411   0.7989   0.0000   0.0000   92.305   36.453  ?   ?  0.000000 36.45342 
1 1 1   16   30    0 f   37.160   23.770   0.1469   0.3183   0.1469   0.3183   0.1469   0.3183   37.160   23.770   37.160   23.770 0.000000 0.000000 
1 1 1   16   30    1 o  122.196   14.634   1.2816   0.2816   1.5722   0.4516   1.0967   0.3603  130.447   22.349  109.173   21.301 21.27364 30.87371 
1 1 1   16   30    2 o  142.499   26.854   1.9873   0.5924   1.4975   1.0627   2.2081   0.7135  107.416   42.164  145.630   31.411 -38.21358 52.57845 
1 1 1   17    1    0 o  816.511   5.4383   53.592   0.7135   53.592   0.7135   53.592   0.7135  816.511   5.4383  816.511   5.4383 0.000000 0.000000 
1 1 1   17    1    1 o  220.652   3.8633   3.9130   0.1370   3.7916   0.1924   4.0379   0.1951  217.173   5.5118  224.119   5.4177 -6.945999 7.728643 
1 1 1   17    1    2 f  264.229   3.9993   5.6112   0.1698   5.5512   0.2403   5.6711   0.2400  262.775   5.6900  265.600   5.6239 -2.824707 8.000300 
1 1 1   17    1    3 f  1114.06   4.1404   99.753   0.7413   99.929   1.0467   99.576   1.0499  1114.89   5.8421  1112.92   5.8706 1.972900 8.282151 
1 1 1   17    1    4 o  659.055   3.8767   34.909   0.4106   35.066   0.5796   34.750   0.5817  660.457   5.4606  657.475   5.5059 2.982117 7.754599 
1 1 1   17    1    5 o  550.828   4.0954   24.386   0.3625   24.770   0.5137   24.004   0.5116  555.079   5.7593  546.426   5.8265 8.653381 8.192524 
1 1 1   17    1    6 o  606.951   4.3362   29.610   0.4229   29.471   0.5921   29.753   0.6043  605.438   6.0860  608.321   6.1817 -2.882446 8.674856 
1 1 1   17    1    7 o  276.888   4.2819   6.1624   0.1905   5.9627   0.2665   6.3710   0.2724  272.316   6.0909  281.486   6.0228 -9.170166 8.565837 
1 1 1   17    1    8 o  146.136   5.3537   1.7171   0.1257   1.8268   0.1773   1.6061   0.1783  150.686   7.3207  141.056   7.8994 9.630249 10.77002 
1 1 1   17    1    9 o  146.761   6.1008   1.7327   0.1439   1.6431   0.1977   1.8334   0.2098  142.572   8.6717  150.626   8.7029 -8.054245 12.28567 
1 1 1   17    1   10 o  228.126   5.5725   4.1873   0.2043   4.0690   0.2900   4.3039   0.2878  224.710   8.0306  231.129   7.7494 -6.418472 11.15988 
1 1 1   17    1   11 o  150.679   6.9171   1.8305   0.1675   1.7970   0.2337   1.8659   0.2401  148.716   9.8357  151.538   9.9156 -2.822021 13.96643 
1 1 1   17    1   12 o   46.587   14.931   0.1760   0.1265   0.3136   0.1835   0.0512   0.1748   60.624   17.717   40.583   16.682 20.04029 24.33470 
1 1 1   17    1   13 o   43.664   14.813   0.1519   0.1240   0.1808   0.1731   0.1215   0.1777   48.658   17.437   44.686   17.323 3.972927 24.57912 
1 1 1   17    1   14 o   93.515   10.750   0.7447   0.1586   0.6226   0.2151   0.8903   0.2348   82.153   16.858   99.798   15.115 -17.64465 22.64177 
1 1 1   17    1   15 o   38.924   14.914   0.1252   0.1306  -0.0388   0.1929   0.2637   0.1773   34.224   15.653   50.648   17.696 -16.42401 23.62539 
1 1 1   17    1   16 f   55.224   15.227   0.3477   0.1395   0.3584   0.2032   0.3381   0.1918   50.567   18.772   49.861   18.288 0.7065620 26.20700 
1 1 1   17    1   17 o   37.718   15.278   0.2065   0.1440   0.3224   0.2054   0.0946   0.2018   41.308   17.601   32.260   15.175 9.047531 23.23943 
1 1 1   17    1   18 o   39.553   15.811   0.3465   0.1520   0.4239   0.2135   0.2668   0.2165   36.323   16.555   31.251   14.986 5.071144 22.33069 
1 1 1   17    2    0 o  634.293   5.9185   32.347   0.6032   32.347   0.6032   32.347   0.6032  634.293   5.9185  634.293   5.9185 0.000000 0.000000 
1 1 1   17    2    1 o   86.791   5.9009   0.6084   0.0818   0.5601   0.1157   0.6567   0.1157   82.970   8.8116   89.998   8.0871 -7.027672 11.96012 
1 1 1   17    2    2 o   38.628   9.5854   0.1248   0.0592   0.1386   0.0832   0.1107   0.0843   41.082   11.908   37.696   12.200 3.386490 17.04792 
1 1 1   17    2    3 o  828.990   3.9431   55.232   0.5253   55.722   0.7437   54.743   0.7420  832.561   5.5590  825.214   5.5954 7.346680 7.887417 
1 1 1   17    2    4 f  471.409   3.8592   17.860   0.2924   17.797   0.4111   17.925   0.4159  470.518   5.4367  472.207   5.4804 -1.688110 7.719619 
1 1 1   17    2    5 o   74.360   6.5968   0.4481   0.0780   0.4859   0.1086   0.4078   0.1121   77.204   8.9212   70.460   10.195 6.743729 13.54730 
1 1 1   17    2    6 o  408.172   4.3798   13.391   0.2873   13.437   0.3939   13.339   0.4200  408.810   5.9952  407.300   6.4164 1.510284 8.781356 
1 1 1   17    2    7 o  279.745   5.0564   6.2911   0.2273   5.9984   0.3120   6.6225   0.3319  273.092   7.1083  286.941   7.1977 -13.84970 10.11609 
1 1 1   17    2    8 o  167.225   5.1053   2.2483   0.1372   2.1301   0.1904   2.3759   0.1978  162.715   7.2835  171.847   7.1628 -9.132233 10.21539 
1 1 1   17    2    9 o  589.735   4.7637   27.965   0.4515   28.478   0.6263   27.411   0.6514  594.919   6.5508  583.610   6.9455 11.30969 9.547358 
1 1 1   17    2   10 o  364.535   5.3606   10.692   0.3140   10.379   0.4733   10.938   0.4197  358.828   8.2088  368.518   7.0868 -9.690826 10.84474 
1 1 1   17    2   11 o   58.984   14.607   0.2952   0.1377   0.0331   0.1964   0.5491   0.1932   41.901   17.493   80.631   15.475 -38.73034 23.35579 
1 1 1   17    2   12 o   36.837   14.451   0.0688   0.1248   0.0654   0.1780   0.0720   0.1750   41.678   16.948   41.816   16.876 -0.1386452 23.91739 
1 1 1   17    2   13 o  132.845   8.5395   1.4485   0.1813   1.6086   0.2429   1.2471   0.2725  139.102   10.957  120.926   14.299 18.17548 18.01448 
1 1 1   17    2   14 o  120.356   8.8984   1.2113   0.1709   1.2049   0.2364   1.2183   0.2473  117.714   12.700  117.969   13.274 -0.2552872 18.37052 
1 1 1   17    2   15 o   44.533   15.611   0.1929   0.1381   0.0475   0.1881   0.3626   0.2032   37.260   16.353   57.130   18.962 -19.86969 25.03972 
1 1 1   17    2   16 o   30.476   13.633   0.0335   0.1371   0.2007   0.2055  -0.1006   0.1840   40.857   17.510   28.641   13.755 12.21525 22.26699 
1 1 1   17    2   17 o   37.446   15.051   0.2007   0.1386  -0.0476   0.1944   0.4571   0.1976   28.020   13.621   49.784   18.504 -21.76395 22.97644 
1 1 1   17    2   18 o   34.282   14.987   0.2800   0.1566   0.1278   0.2140   0.4556   0.2298   27.579   13.588   35.200   16.440 -7.620634 21.32842 
1 1 1   17    3    0 o  708.464   5.4296   40.348   0.6181   40.348   0.6181   40.348   0.6181  708.464   5.4296  708.464   5.4296 0.000000 0.000000 
1 1 1   17    3    1 o  591.971   3.7989   28.163   0.3614   27.737   0.5077   28.600   0.5145  587.415   5.3782  596.483   5.3678 -9.067749 7.598574 
1 1 1   17    3    2 o  246.339   3.9343   4.8770   0.1557   4.7035   0.2189   5.0548   0.2216  241.887   5.6311  250.763   5.5003 -8.875504 7.871616 
1 1 1   17    3    3 o  147.264   4.3793   1.7430   0.1036   1.7619   0.1467   1.7242   0.1464  148.041   6.1685  146.444   6.2201 1.596436 8.760165 
1 1 1   17    3    4 o  805.987   4.0103   52.209   0.5194   52.245   0.7315   52.172   0.7376  806.170   5.6468  805.601   5.6977 0.5686646 8.021879 
1 1 1   17    3    5 o  310.178   4.6038   7.7330   0.2295   7.7746   0.3204   7.6892   0.3288  310.962   6.4112  309.242   6.6172 1.720215 9.213654 
1 1 1   17    3    6 o  118.756   5.7789   1.1338   0.1103   1.1979   0.1579   1.0727   0.1541  121.763   8.1146  115.170   8.3855 6.592422 11.66889 
1 1 1   17    3    7 o  586.905   4.3161   27.688   0.4071   27.826   0.5903   27.562   0.5621  588.249   6.2444  585.469   5.9748 2.779663 8.642359 
1 1 1   17    3    8 f  480.381   4.4169   18.551   0.3410   18.787   0.4928   18.335   0.4723  483.292   6.3447  477.457   6.1557 5.834503 8.840115 
1 1 1   17    3    9 o   60.510   12.056   0.3061   0.1131   0.5192   0.1533   0.0513   0.1676   79.231   12.450   40.398   16.439 38.83286 20.62161 
1 1 1   17    3   10 o  147.837   8.1341   1.7674   0.1925   1.8654   0.2722   1.6693   0.2723  151.467   11.264  143.124   11.946 8.342377 16.41966 
1 1 1   17    3   11 o  153.115   7.1564   1.8919   0.1761   1.9455   0.2680   1.8512   0.2336  154.462   10.864  150.885   9.6857 3.576920 14.55503 
1 1 1   17    3   12 o  105.047   8.7181   0.9026   0.1458   0.7480   0.1987   1.0831   0.2147   94.346   13.491  114.342   11.858 -19.99678 17.96106 
1 1 1   17    3   13 o  117.658   9.2649   1.1436   0.1738   1.3992   0.2404   0.8641   0.2514  129.212   11.706   99.290   16.324 29.92203 20.08723 
1 1 1   17    3   14 o   36.400   14.221   0.0848   0.1204   0.0982   0.1605   0.0676   0.1822   40.348   16.205   40.062   16.798 0.2865486 23.34010 
1 1 1   17    3   15 o   47.856   15.857   0.2344   0.1421   0.3419   0.1940   0.1099   0.2088   55.279   18.530   40.922   17.599 14.35740 25.55515 
1 1 1   17    3   16 o   59.991   14.619   0.4041   0.1396   0.6429   0.1977   0.1663   0.1973   72.206   17.270   38.778   16.889 33.42840 24.15529 
1 1 1   17    3   17 o   25.053   11.993  -0.0441   0.1373   0.0465   0.1938  -0.1355   0.1946   30.377   14.460   25.975   12.827 4.401325 19.32940 
1 1 1   17    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    4    0 o  576.880   5.3892   26.754   0.4995   26.754   0.4995   26.754   0.4995  576.880   5.3892  576.880   5.3892 0.000000 0.000000 
1 1 1   17    4    1 o  487.315   3.8012   19.085   0.2977   18.955   0.4201   19.216   0.4219  485.602   5.3829  488.936   5.3698 -3.334229 7.603289 
1 1 1   17    4    2 o  182.604   4.1915   2.6798   0.1230   2.7897   0.1760   2.5751   0.1719  186.286   5.8802  178.975   5.9779 7.310913 8.385245 
1 1 1   17    4    3 o  324.411   3.9025   8.4580   0.2034   8.3376   0.2852   8.5828   0.2903  322.059   5.5097  326.760   5.5294 -4.700592 7.805817 
1 1 1   17    4    4 o  435.583   3.9347   15.248   0.2754   15.391   0.3886   15.105   0.3904  437.562   5.5263  433.476   5.6047 4.086121 7.871018 
1 1 1   17    4    5 o  756.719   4.4965   46.025   0.5468   45.783   0.7646   46.277   0.7823  754.615   6.3049  758.668   6.4165 -4.053833 8.995726 
1 1 1   17    4    6 o  257.970   4.8997   5.3494   0.2031   5.3821   0.2899   5.3179   0.2847  258.699   6.9734  257.155   6.8886 1.544159 9.802132 
1 1 1   17    4    7 o  644.401   4.4344   33.379   0.4592   33.452   0.6481   33.306   0.6507  644.971   6.2530  643.555   6.2922 1.414978 8.870817 
1 1 1   17    4    8 o  800.920   4.4923   51.570   0.5782   51.016   0.8270   52.100   0.8086  796.370   6.4624  804.819   6.2523 -8.448120 8.991891 
1 1 1   17    4    9 o   95.032   8.5045   0.7334   0.1285   0.9445   0.1690   0.4440   0.1979  107.776   9.8671   72.505   17.235 35.27061 19.85926 
1 1 1   17    4   10 o  148.602   7.6945   1.7849   0.1831   2.1455   0.2692   1.4744   0.2498  162.600   10.357  134.458   11.677 28.14252 15.60834 
1 1 1   17    4   11 o  189.717   6.4287   2.9032   0.1960   2.9747   0.2803   2.8347   0.2742  191.670   9.0998  187.104   9.1185 4.565659 12.88229 
1 1 1   17    4   12 o   52.356   14.516   0.2347   0.1264   0.2901   0.1774   0.1777   0.1800   58.231   17.528   49.268   17.769 8.962685 24.95946 
1 1 1   17    4   13 o  109.287   9.0930   0.9884   0.1582   1.0284   0.2188   0.9445   0.2292  110.070   12.596  104.804   13.953 5.265732 18.79758 
1 1 1   17    4   14 o   66.665   12.548   0.3971   0.1295   0.3058   0.1788   0.4978   0.1878   56.395   17.710   72.430   16.504 -16.03558 24.20833 
1 1 1   17    4   15 o   53.487   15.079   0.2946   0.1352   0.3289   0.1905   0.2598   0.1919   53.768   18.363   48.715   18.211 5.052593 25.86162 
1 1 1   17    4   16 o   37.001   14.607   0.1497   0.1282   0.0159   0.1775   0.2955   0.1853   31.591   14.651   45.843   17.716 -14.25214 22.98918 
1 1 1   17    4   17 o   28.265   13.056   0.0422   0.1389   0.3100   0.2044  -0.1877   0.1893   39.960   17.297   24.568   12.222 15.39176 21.17957 
1 1 1   17    5    0 o  985.764   6.0882   78.113   0.9644   78.113   0.9644   78.113   0.9644  985.764   6.0882  985.764   6.0882 0.000000 0.000000 
1 1 1   17    5    1 o  364.154   3.9564   10.657   0.2315   10.539   0.3353   10.765   0.3201  362.092   5.7620  365.950   5.4431 -3.857574 7.926421 
1 1 1   17    5    2 o  357.282   3.9629   10.259   0.2275   10.011   0.3122   10.539   0.3322  352.914   5.5057  362.083   5.7097 -9.169525 7.931792 
1 1 1   17    5    3 o  584.527   3.9194   27.459   0.3682   27.058   0.5162   27.874   0.5253  580.180   5.5363  588.868   5.5507 -8.687317 7.839714 
1 1 1   17    5    4 o  834.290   4.6356   55.944   0.6215   55.812   0.8674   56.083   0.8909  833.183   6.4784  835.186   6.6379 -2.002991 9.275337 
1 1 1   17    5    5 o  470.467   5.0370   17.792   0.3808   17.053   0.5260   18.605   0.5521  460.505   7.1075  481.007   7.1423 -20.50198 10.07610 
1 1 1   17    5    6 o  537.451   5.4607   23.222   0.4716   23.268   0.6730   23.177   0.6611  537.833   7.7866  536.793   7.6643 1.039734 10.92578 
1 1 1   17    5    7 o  558.352   4.4545   25.060   0.3997   25.057   0.5621   25.064   0.5684  558.194   6.2668  558.264   6.3356 -0.6982422E-01 8.911436 
1 1 1   17    5    8 o  341.628   4.6603   9.3834   0.2558   9.1590   0.3508   9.6384   0.3740  337.421   6.4696  346.122   6.7231 -8.701752 9.330395 
1 1 1   17    5    9 o  235.784   5.1948   4.4718   0.1968   4.4050   0.2754   4.5415   0.2814  233.893   7.3268  237.484   7.3744 -3.591431 10.39538 
1 1 1   17    5   10 o  194.214   6.9626   3.0397   0.2173   3.2913   0.3150   2.8112   0.3002  201.806   9.7118  186.203   10.070 15.60310 13.99013 
1 1 1   17    5   11 o  244.100   6.2331   4.8068   0.2445   4.9806   0.3563   4.6522   0.3361  247.949   8.9425  239.681   8.7270 8.267670 12.49513 
1 1 1   17    5   12 o  109.677   8.5185   0.9845   0.1490   0.9998   0.2083   0.9686   0.2131  109.553   12.027  107.641   12.558 1.912590 17.38872 
1 1 1   17    5   13 o  146.222   7.7296   1.7546   0.1810   1.4609   0.2426   2.1233   0.2718  131.668   11.582  159.431   10.671 -27.76326 15.74836 
1 1 1   17    5   14 o   33.179   13.893   0.0413   0.1244  -0.0536   0.1690   0.1534   0.1836   32.542   14.794   44.644   17.526 -12.10197 22.93468 
1 1 1   17    5   15 o   29.689   13.138   0.0099   0.1238   0.0641   0.1791  -0.0397   0.1713   36.448   15.977   31.435   14.512 5.012859 21.58436 
1 1 1   17    5   16 o   51.308   15.104   0.3145   0.1329   0.3419   0.1883   0.2874   0.1876   48.434   18.054   44.852   17.680 3.582062 25.26901 
1 1 1   17    5   17 o   33.693   14.727   0.1575   0.1512   0.1006   0.2093   0.2197   0.2186   31.689   15.067   35.383   16.356 -3.694241 22.23873 
1 1 1   17    6    0 o  450.105   6.1329   16.293   0.4434   16.293   0.4434   16.293   0.4434  450.105   6.1329  450.105   6.1329 0.000000 0.000000 
1 1 1   17    6    1 f  298.066   4.1647   7.1401   0.1995   7.1356   0.2813   7.1446   0.2829  297.938   5.8750  298.126   5.9058 -0.1881714 8.330362 
1 1 1   17    6    2 o  321.938   3.9750   8.3295   0.2056   8.1552   0.2883   8.5099   0.2934  318.518   5.6332  325.373   5.6110 -6.855133 7.950894 
1 1 1   17    6    3 o  501.291   4.4416   20.197   0.3578   20.341   0.5029   20.049   0.5091  503.012   6.2219  499.382   6.3442 3.629517 8.886020 
1 1 1   17    6    4 o  664.596   4.2133   35.499   0.4500   35.742   0.6333   35.251   0.6394  666.783   5.9108  662.182   6.0089 4.601563 8.428781 
1 1 1   17    6    5 o  368.504   4.7104   10.915   0.2789   10.840   0.3882   10.995   0.4011  367.173   6.5795  369.780   6.7491 -2.606354 9.425514 
1 1 1   17    6    6 o  431.786   4.5645   14.986   0.3167   14.630   0.4523   15.329   0.4436  426.534   6.5988  436.612   6.3228 -10.07742 9.139076 
1 1 1   17    6    7 o  335.241   4.6421   9.0347   0.2501   8.7939   0.3487   9.2898   0.3588  330.658   6.5626  339.853   6.5706 -9.195251 9.286569 
1 1 1   17    6    8 o  398.985   4.6124   12.799   0.2957   12.942   0.4264   12.667   0.4105  401.061   6.6160  396.798   6.4376 4.263580 9.231185 
1 1 1   17    6    9 o  201.968   5.8414   3.2824   0.1896   3.4643   0.2684   3.1014   0.2678  207.349   8.0558  196.155   8.4961 11.19408 11.70814 
1 1 1   17    6   10 o  508.180   5.3569   20.791   0.4375   20.240   0.6245   21.321   0.6130  500.865   7.7593  514.154   7.4188 -13.28918 10.73525 
1 1 1   17    6   11 o   56.178   15.275   0.2689   0.1415   0.2611   0.2049   0.2761   0.1957   57.089   19.046   57.928   18.569 -0.8392143 26.60028 
1 1 1   17    6   12 o   89.113   9.8238   0.6574   0.1383   0.7835   0.1953   0.5304   0.1960   96.424   12.931   78.014   16.163 18.41042 20.69943 
1 1 1   17    6   13 o   40.241   15.192   0.1123   0.1342  -0.1895   0.1813   0.4782   0.1996   29.752   14.111   72.153   17.416 -42.40113 22.41502 
1 1 1   17    6   14 o   54.907   16.767   0.2959   0.1615   0.2819   0.2366   0.3080   0.2211   53.648   20.188   55.255   19.717 -1.607353 28.21913 
1 1 1   17    6   15 o   40.505   14.927   0.1636   0.1280   0.1005   0.1745   0.2371   0.1884   37.658   16.138   46.026   17.841 -8.367657 24.05707 
1 1 1   17    6   16 o   44.255   15.937   0.2525   0.1447   0.2584   0.2098   0.2471   0.2000   42.149   17.867   41.783   17.562 0.3660583 25.05323 
1 1 1   17    6   17 o   28.698   13.236   0.0631   0.1420   0.0056   0.1984   0.1236   0.2032   28.523   13.840   31.819   15.047 -3.296108 20.44396 
1 1 1   17    7    0 o   40.537   16.230   0.1831   0.1026   0.1831   0.1026   0.1831   0.1026   40.537   16.230   40.537   16.230 0.000000 0.000000 
1 1 1   17    7    1 o  525.602   4.4524   22.203   0.3761   21.936   0.5294   22.475   0.5344  522.366   6.3061  528.744   6.2890 -6.377502 8.906068 
1 1 1   17    7    2 f  523.330   4.7431   22.012   0.3989   22.221   0.5639   21.803   0.5643  525.733   6.6748  520.756   6.7431 4.977173 9.488031 
1 1 1   17    7    3 o  262.339   4.3116   5.5312   0.1818   5.4190   0.2526   5.6516   0.2617  259.632   6.0554  265.144   6.1420 -5.512726 8.625093 
1 1 1   17    7    4 f  503.712   4.2459   20.392   0.3437   20.174   0.4817   20.618   0.4905  500.946   5.9838  506.425   6.0273 -5.479156 8.493167 
1 1 1   17    7    5 o  329.260   4.3469   8.7136   0.2300   8.8049   0.3305   8.6279   0.3203  330.924   6.2154  327.586   6.0835 3.337677 8.697145 
1 1 1   17    7    6 o  359.938   4.3173   10.414   0.2497   10.554   0.3522   10.271   0.3542  362.299   6.0486  357.397   6.1667 4.902649 8.637908 
1 1 1   17    7    7 o  356.730   4.5598   10.230   0.2614   9.8147   0.3559   10.717   0.3852  349.324   6.3393  365.018   6.5672 -15.69376 9.127722 
1 1 1   17    7    8 o  150.282   6.2314   1.8170   0.1505   1.8974   0.2118   1.7351   0.2138  153.237   8.6375  146.465   9.1304 6.772675 12.56869 
1 1 1   17    7    9 o  312.565   5.2674   7.8605   0.2646   7.8134   0.3764   7.9064   0.3720  311.409   7.5219  313.273   7.3885 -1.863556 10.54363 
1 1 1   17    7   10 o  129.825   7.2725   1.3641   0.1511   1.4371   0.2133   1.2905   0.2141  132.841   10.069  125.730   10.697 7.110596 14.69015 
1 1 1   17    7   11 o  139.032   7.1128   1.5673   0.1584   1.4287   0.2175   1.7237   0.2311  132.054   10.332  145.215   9.9634 -13.16129 14.35311 
1 1 1   17    7   12 o   62.921   13.454   0.3420   0.1319   0.4114   0.1807   0.2628   0.1931   68.265   16.625   55.881   18.480 12.38446 24.85740 
1 1 1   17    7   13 o   76.227   13.173   0.5096   0.1555   0.6226   0.2129   0.3804   0.2278   82.573   16.620   63.382   20.002 19.19073 26.00534 
1 1 1   17    7   14 o   46.965   16.622   0.2085   0.1568   0.3127   0.2174   0.0956   0.2264   54.873   19.557   42.682   18.338 12.19089 26.80991 
1 1 1   17    7   15 o   34.119   14.656   0.0695   0.1445   0.0115   0.2031   0.1290   0.2057   34.810   15.972   39.782   17.287 -4.972553 23.53606 
1 1 1   17    7   16 o   53.674   15.473   0.3531   0.1408   0.4312   0.1999   0.2762   0.1984   53.098   18.768   43.227   17.771 9.871758 25.84607 
1 1 1   17    7   17 o   45.987   16.444   0.3645   0.1538   0.4132   0.2208   0.3186   0.2145   41.134   17.892   37.584   16.915 3.549942 24.62165 
1 1 1   17    8    0 o  538.905   6.0459   23.351   0.5234   23.351   0.5234   23.351   0.5234  538.905   6.0459  538.905   6.0459 0.000000 0.000000 
1 1 1   17    8    1 o  320.379   4.3083   8.2492   0.2218   8.4046   0.3259   8.1152   0.3027  323.339   6.2724  317.731   5.9292 5.608307 8.631262 
1 1 1   17    8    2 o  406.692   3.9843   13.292   0.2604   13.024   0.3649   13.571   0.3717  402.522   5.6406  410.890   5.6300 -8.367645 7.969503 
1 1 1   17    8    3 o  530.291   4.1877   22.601   0.3569   22.567   0.5012   22.635   0.5082  529.831   5.8865  530.629   5.9604 -0.7978516 8.377149 
1 1 1   17    8    4 o  548.611   4.6023   24.191   0.4057   24.210   0.5698   24.171   0.5779  548.743   6.4617  548.291   6.5587 0.4515991 9.207090 
1 1 1   17    8    5 o  502.493   4.1544   20.294   0.3355   20.587   0.4741   20.001   0.4748  506.031   5.8300  498.764   5.9233 7.267303 8.311076 
1 1 1   17    8    6 f  605.259   4.2529   29.446   0.4137   29.374   0.5818   29.521   0.5883  604.397   5.9897  605.901   6.0421 -1.503845 8.507803 
1 1 1   17    8    7 o  401.205   4.4895   12.941   0.2895   13.058   0.4077   12.821   0.4111  402.913   6.2962  399.239   6.4070 3.673798 8.982852 
1 1 1   17    8    8 o   76.611   9.8152   0.4809   0.1181   0.4212   0.1625   0.5477   0.1718   70.819   14.760   81.200   13.649 -10.38069 20.10310 
1 1 1   17    8    9 o  284.932   5.5322   6.5343   0.2533   6.1083   0.3535   6.9838   0.3631  275.236   7.9927  294.341   7.6775 -19.10434 11.08279 
1 1 1   17    8   10 o  248.087   5.6488   4.9592   0.2252   4.5617   0.3076   5.4183   0.3306  237.591   8.0572  258.960   7.9439 -21.36848 11.31472 
1 1 1   17    8   11 o   24.148   11.387  -0.1252   0.1149  -0.1680   0.1534  -0.0703   0.1735   27.770   13.113   34.075   15.285 -6.305550 20.13897 
1 1 1   17    8   12 o  116.412   8.1200   1.1113   0.1510   1.0042   0.2102   1.2255   0.2169  109.250   12.179  121.176   11.269 -11.92658 16.59310 
1 1 1   17    8   13 o   63.517   13.466   0.3609   0.1332   0.3554   0.1872   0.3665   0.1896   61.315   17.889   62.201   17.961 -0.8864670 25.34987 
1 1 1   17    8   14 o   57.115   16.569   0.3319   0.1610   0.2378   0.2264   0.4280   0.2289   49.446   19.446   61.934   20.106 -12.48731 27.97088 
1 1 1   17    8   15 o   53.619   15.556   0.3190   0.1419   0.1281   0.1956   0.5313   0.2062   39.036   16.908   65.649   18.662 -26.61326 25.18291 
1 1 1   17    8   16 o   70.577   12.928   0.5333   0.1412   0.5288   0.1993   0.5378   0.2001   60.172   18.669   60.778   18.679 -0.6058388 26.40912 
1 1 1   17    8   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    9    0 o  512.227   5.5853   21.096   0.4596   21.096   0.4596   21.096   0.4596  512.227   5.5853  512.227   5.5853 0.000000 0.000000 
1 1 1   17    9    1 o  468.440   4.1149   17.636   0.3098   17.873   0.4391   17.401   0.4370  471.527   5.7955  465.257   5.8449 6.270203 8.231104 
1 1 1   17    9    2 o  422.129   5.1184   14.323   0.3472   14.355   0.4909   14.291   0.4911  422.527   7.2305  421.576   7.2491 0.9515991 10.23865 
1 1 1   17    9    3 o   66.286   9.1296   0.3601   0.0947   0.2869   0.1295   0.4441   0.1387   58.499   13.971   73.291   12.206 -14.79139 18.55206 
1 1 1   17    9    4 o  496.820   4.3041   19.839   0.3436   19.287   0.5035   20.320   0.4702  489.770   6.3971  502.747   5.8195 -12.97690 8.648070 
1 1 1   17    9    5 o  244.938   4.5286   4.8224   0.1783   4.8700   0.2513   4.7742   0.2529  246.097   6.3549  243.661   6.4577 2.435944 9.060158 
1 1 1   17    9    6 o  154.643   5.4217   1.9228   0.1347   2.0834   0.1899   1.7600   0.1912  160.926   7.3429  147.668   8.0882 13.25711 10.92415 
1 1 1   17    9    7 o  383.755   4.7620   11.841   0.2937   12.357   0.4155   11.325   0.4152  391.908   6.5966  375.169   6.8863 16.73972 9.536118 
1 1 1   17    9    8 f  111.495   8.1183   1.0069   0.1445   1.1199   0.2021   0.8888   0.2065  117.276   10.847  104.087   12.606 13.18851 16.63015 
1 1 1   17    9    9 o  129.990   7.5363   1.3671   0.1568   1.4095   0.2189   1.3224   0.2246  131.590   10.435  127.325   11.089 4.265282 15.22666 
1 1 1   17    9   10 o  226.421   6.1389   4.1348   0.2234   3.7078   0.3093   4.6002   0.3229  213.950   8.9963  238.426   8.4280 -24.47586 12.32733 
1 1 1   17    9   11 o  303.924   5.5759   7.4590   0.2723   7.1526   0.3791   7.7858   0.3915  296.855   7.9466  309.749   7.8646 -12.89417 11.18036 
1 1 1   17    9   12 o   50.131   14.468   0.2190   0.1230   0.1204   0.1690   0.3303   0.1795   43.677   16.905   60.730   17.459 -17.05308 24.30263 
1 1 1   17    9   13 o   92.904   10.527   0.7395   0.1544   1.2610   0.2198   0.2318   0.2169  120.946   11.447   51.712   19.355 69.23381 22.48673 
1 1 1   17    9   14 o   41.268   15.399   0.1538   0.1371   0.1057   0.2019   0.1950   0.1867   40.907   17.440   45.471   17.724 -4.564686 24.86530 
1 1 1   17    9   15 o   63.279   14.481   0.4244   0.1441   0.2223   0.2029   0.6301   0.2046   43.662   17.963   73.294   17.596 -29.63197 25.14588 
1 1 1   17    9   16 o   36.587   15.045   0.1585   0.1422   0.1742   0.1991   0.1421   0.2032   37.413   16.603   36.113   16.339 1.300144 23.29473 
1 1 1   17   10    0 o  168.825   7.9836   2.3069   0.2155   2.3069   0.2155   2.3069   0.2155  168.825   7.9836  168.825   7.9836 0.000000 0.000000 
1 1 1   17   10    1 o  267.523   4.7211   5.7523   0.2030   5.5122   0.2824   6.0087   0.2919  261.839   6.7117  273.380   6.6442 -11.54074 9.444126 
1 1 1   17   10    2 o  339.162   4.5988   9.2455   0.2506   9.2166   0.3544   9.2744   0.3545  338.580   6.5135  339.639   6.4958 -1.059937 9.199011 
1 1 1   17   10    3 o  1010.99   4.5323   82.152   0.7363   82.501   1.0393   81.800   1.0434  1012.98   6.3843  1008.66   6.4374 4.316528 9.066383 
1 1 1   17   10    4 o  495.187   4.2718   19.709   0.3399   19.957   0.4947   19.487   0.4679  498.211   6.1790  492.314   5.9140 5.896149 8.553102 
1 1 1   17   10    5 o  314.300   4.4354   7.9405   0.2240   7.9817   0.3162   7.8990   0.3174  315.052   6.2458  313.412   6.3023 1.640320 8.872872 
1 1 1   17   10    6 o  449.190   4.4262   16.220   0.3195   15.880   0.4466   16.577   0.4573  444.337   6.2541  453.995   6.2682 -9.657013 8.854657 
1 1 1   17   10    7 o  560.395   4.5270   25.251   0.4077   25.758   0.5801   24.756   0.5730  565.803   6.3800  554.682   6.4288 11.12109 9.057303 
1 1 1   17   10    8 o  172.821   6.2537   2.4043   0.1737   2.4485   0.2433   2.3583   0.2480  174.251   8.6898  170.747   9.0697 3.504440 12.56078 
1 1 1   17   10    9 o  129.012   7.0551   1.3462   0.1457   1.1693   0.2006   1.5437   0.2120  119.697   10.537  137.811   9.6329 -18.11401 14.27678 
1 1 1   17   10   10 o  122.604   7.4687   1.2199   0.1464   1.3643   0.2092   1.0811   0.2051  129.163   10.161  114.639   11.278 14.52417 15.18024 
1 1 1   17   10   11 o   68.303   12.074   0.3953   0.1277   0.4444   0.1776   0.3428   0.1837   71.452   15.879   62.616   17.550 8.835857 23.66704 
1 1 1   17   10   12 o   26.064   12.128  -0.1000   0.1232  -0.0713   0.1728  -0.1297   0.1757   33.254   15.055   31.264   14.526 1.989878 20.91990 
1 1 1   17   10   13 o   70.578   14.567   0.4600   0.1597   0.2591   0.2190   0.6882   0.2335   52.899   19.519   84.272   17.797 -31.37292 26.41501 
1 1 1   17   10   14 o   64.472   15.095   0.4179   0.1536   0.3717   0.2249   0.4584   0.2104   56.353   19.909   63.493   19.079 -7.140064 27.57498 
1 1 1   17   10   15 o   34.734   14.962   0.0853   0.1515   0.1845   0.2249   0.0030   0.2049   41.615   18.079   33.846   15.712 7.768753 23.95186 
1 1 1   17   10   16 o   46.335   16.528   0.3065   0.1553   0.6117   0.2293   0.0479   0.2111   59.487   20.149   32.514   15.363 26.97367 25.33747 
1 1 1   17   11    0 o  907.586   6.2000   66.222   0.9042   66.222   0.9042   66.222   0.9042  907.586   6.2000  907.586   6.2000 0.000000 0.000000 
1 1 1   17   11    1 o  415.745   4.3723   13.892   0.2921   14.013   0.4220   13.780   0.4048  417.498   6.2897  414.011   6.0840 3.487366 8.750675 
1 1 1   17   11    2 o  386.406   4.5537   12.001   0.2828   12.012   0.4129   11.991   0.3880  386.516   6.6478  386.192   6.2523 0.3237915 9.126010 
1 1 1   17   11    3 o  270.443   4.3333   5.8786   0.1883   5.9804   0.2653   5.7750   0.2674  272.735   6.0525  268.006   6.2089 4.729218 8.670811 
1 1 1   17   11    4 o  315.959   4.3732   8.0242   0.2220   7.8697   0.3109   8.1852   0.3173  312.845   6.1834  319.053   6.1881 -6.208038 8.748005 
1 1 1   17   11    5 o  110.408   6.5058   0.9838   0.1149   1.0268   0.1599   0.9380   0.1652  112.590   8.9133  107.498   9.6676 5.091721 13.14945 
1 1 1   17   11    6 o  509.499   4.6312   20.871   0.3792   20.562   0.5301   21.195   0.5426  505.558   6.5246  513.278   6.5788 -7.719147 9.265565 
1 1 1   17   11    7 o  407.835   5.0824   13.378   0.3331   13.025   0.4493   13.808   0.4963  402.244   6.9508  414.110   7.4585 -11.86597 10.19519 
1 1 1   17   11    8 o  150.753   6.9862   1.8311   0.1692   1.7227   0.2392   1.9397   0.2395  145.634   10.286  154.669   9.6854 -9.035538 14.12851 
1 1 1   17   11    9 o   85.836   9.9420   0.6047   0.1346   0.5799   0.1947   0.6274   0.1863   82.926   15.167   86.641   13.847 -3.714867 20.53747 
1 1 1   17   11   10 o   53.711   14.003   0.2464   0.1221   0.2684   0.1742   0.2251   0.1712   56.571   17.435   52.815   17.399 3.755993 24.63176 
1 1 1   17   11   11 o   38.977   14.067   0.1092   0.1129   0.0163   0.1593   0.2028   0.1599   36.595   15.544   49.920   16.822 -13.32504 22.90470 
1 1 1   17   11   12 o   36.754   14.053   0.0882   0.1158   0.0446   0.1610   0.1348   0.1666   37.677   15.793   43.964   16.845 -6.286915 23.09104 
1 1 1   17   11   13 o   82.784   12.238   0.6119   0.1579   0.3922   0.2116   0.8880   0.2372   61.770   19.244   97.082   15.745 -35.31184 24.86439 
1 1 1   17   11   14 o   41.275   15.908   0.1590   0.1491   0.2303   0.2211   0.0995   0.2020   46.993   18.969   39.721   17.194 7.271500 25.60215 
1 1 1   17   11   15 o   38.841   15.525   0.1553   0.1465  -0.0119   0.2116   0.3092   0.2031   33.580   15.714   48.298   18.579 -14.71766 24.33319 
1 1 1   17   11   16 o   27.729   12.977   0.0017   0.1444  -0.0198   0.2051   0.0229   0.2034   29.840   14.380   30.935   14.750 -1.094877 20.59955 
1 1 1   17   12    0 o   23.477   13.953   0.0478   0.0919   0.0478   0.0919   0.0478   0.0919   23.477   13.953   23.477   13.953 0.000000 0.000000 
1 1 1   17   12    1 o  264.696   4.5220   5.6314   0.1924   5.6341   0.2722   5.6288   0.2719  264.715   6.3988  264.590   6.3936 0.1251831 9.045593 
1 1 1   17   12    2 f  225.446   4.7465   4.0854   0.1720   4.0660   0.2623   4.1000   0.2277  224.853   7.2587  225.816   6.2757 -0.9634094 9.595481 
1 1 1   17   12    3 o  405.840   4.4840   13.239   0.2924   13.789   0.4457   12.823   0.3875  414.085   6.6981  399.359   6.0383 14.72644 9.018048 
1 1 1   17   12    4 o  208.758   5.1536   3.5036   0.1729   3.3276   0.2574   3.6483   0.2334  203.372   7.8750  212.979   6.8192 -9.607803 10.41718 
1 1 1   17   12    5 o  437.068   4.6198   15.357   0.3245   15.628   0.4595   15.089   0.4583  440.778   6.4868  433.103   6.5846 7.674988 9.243109 
1 1 1   17   12    6 o  198.855   5.5979   3.1806   0.1789   3.1322   0.2486   3.2325   0.2576  197.239   7.8441  200.364   7.9997 -3.125427 11.20384 
1 1 1   17   12    7 f   52.344   13.655   0.2302   0.1161   0.2675   0.1582   0.1867   0.1708   56.751   16.413   50.289   17.381 6.461563 23.90539 
1 1 1   17   12    8 f  237.472   5.9386   4.5416   0.2266   4.6267   0.3352   4.4699   0.3076  239.369   8.7130  235.354   8.1333 4.015579 11.91918 
1 1 1   17   12    9 o  156.711   6.6955   1.9819   0.1686   1.8805   0.2407   2.0795   0.2362  151.944   9.9141  159.951   9.2295 -8.007019 13.54525 
1 1 1   17   12   10 o  187.960   6.2052   2.8550   0.1874   2.8814   0.2668   2.8292   0.2634  188.282   8.8179  186.576   8.7838 1.706131 12.44633 
1 1 1   17   12   11 o  143.968   7.1450   1.6862   0.1653   1.7954   0.2247   1.5575   0.2440  147.563   9.5281  136.727   11.203 10.83611 14.70719 
1 1 1   17   12   12 o  104.773   9.0148   0.9182   0.1503   0.9753   0.2013   0.8463   0.2260  106.455   11.974   97.353   14.920 9.101723 19.13047 
1 1 1   17   12   13 o   38.410   14.984   0.1098   0.1335   0.0942   0.1848   0.1268   0.1932   40.450   16.936   42.739   17.551 -2.288795 24.38980 
1 1 1   17   12   14 o   74.792   13.167   0.5409   0.1525   0.7229   0.2209   0.3753   0.2107   81.856   17.332   55.916   19.305 25.93972 25.94361 
1 1 1   17   12   15 o   46.232   15.984   0.2530   0.1445   0.4317   0.2094   0.0906   0.1996   55.710   19.244   36.481   16.377 19.22846 25.26912 
1 1 1   17   12   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13    0 o   50.399   15.764   0.2565   0.1120   0.2565   0.1120   0.2565   0.1120   50.399   15.764   50.399   15.764 0.000000 0.000000 
1 1 1   17   13    1 f  411.930   4.2312   13.639   0.2801   13.404   0.4043   13.855   0.3884  408.293   6.1614  415.133   5.8226 -6.839050 8.477288 
1 1 1   17   13    2 o  567.336   4.2420   25.871   0.3867   25.931   0.5625   25.816   0.5326  567.893   6.1637  566.653   5.8489 1.239929 8.497111 
1 1 1   17   13    3 o  324.474   4.6610   8.4633   0.2430   8.6409   0.3334   8.2618   0.3551  327.799   6.3287  320.502   6.8938 7.296875 9.358235 
1 1 1   17   13    4 o  573.644   4.8062   26.455   0.4431   26.846   0.6285   26.069   0.6247  577.703   6.7699  569.282   6.8283 8.420593 9.615473 
1 1 1   17   13    5 o  449.726   4.8366   16.262   0.3495   16.284   0.4737   16.236   0.5179  449.900   6.5517  449.174   7.1755 0.7267151 9.716632 
1 1 1   17   13    6 o  262.250   6.0362   5.5339   0.2544   5.8203   0.3314   5.1227   0.3970  268.835   7.6699  252.027   9.8023 16.80811 12.44636 
1 1 1   17   13    7 o   55.571   14.815   0.2598   0.1347   0.2559   0.1641   0.2679   0.2360   55.795   16.868   59.545   20.436 -3.750439 26.49830 
1 1 1   17   13    8 o  213.024   6.5563   3.6582   0.2244   3.6181   0.3005   3.7088   0.3375  211.569   8.8388  214.058   9.8121 -2.489090 13.20607 
1 1 1   17   13    9 o  135.915   7.4022   1.4978   0.1611   1.5550   0.2183   1.4293   0.2386  138.015   9.9080  131.953   11.365 6.061844 15.07736 
1 1 1   17   13   10 o   65.894   13.278   0.3715   0.1357   0.4796   0.1797   0.2278   0.2071   74.453   15.522   54.165   19.111 20.28868 24.62058 
1 1 1   17   13   11 o  190.622   7.7371   2.9700   0.2370   3.2445   0.2923   2.4429   0.4051  198.558   9.1593  168.347   15.135 30.21149 17.69088 
1 1 1   17   13   12 o   80.125   12.315   0.5634   0.1535   0.5745   0.2016   0.5482   0.2367   78.439   16.518   74.614   19.516 3.825577 25.56816 
1 1 1   17   13   13 o   27.932   12.826  -0.0573   0.1313  -0.2154   0.1646   0.2198   0.2179   26.059   12.636   48.473   19.070 -22.41373 22.87666 
1 1 1   17   13   14 o   33.835   14.536   0.0574   0.1422  -0.0759   0.1911   0.2228   0.2129   31.636   14.845   45.767   18.564 -14.13005 23.76972 
1 1 1   17   13   15 o   36.252   15.419   0.1225   0.1572   0.1168   0.2165   0.1289   0.2286   37.479   16.919   38.196   17.300 -0.7172356 24.19790 
1 1 1   17   14    0 o  247.352   6.2386   4.9286   0.2476   4.9286   0.2476   4.9286   0.2476  247.352   6.2386  247.352   6.2386 0.000000 0.000000 
1 1 1   17   14    1 o  434.976   4.4361   15.208   0.3101   15.591   0.4783   14.931   0.4073  440.296   6.7597  430.927   5.8814 9.368835 8.960148 
1 1 1   17   14    2 f  388.534   4.8057   12.135   0.3000   12.230   0.4561   12.063   0.3984  389.925   7.2790  387.298   6.4012 2.627350 9.693203 
1 1 1   17   14    3 o  947.981   5.4939   72.260   0.8369   72.989   1.2393   71.649   1.1348  952.344   8.0981  943.669   7.4829 8.674927 11.02604 
1 1 1   17   14    4 o  417.421   5.2074   14.011   0.3493   14.018   0.5177   14.005   0.4732  417.338   7.7200  417.197   7.0588 0.1414490 10.46063 
1 1 1   17   14    5 o  337.126   5.0978   9.1404   0.2762   8.8279   0.3719   9.5244   0.4123  331.180   6.9888  343.954   7.4596 -12.77438 10.22196 
1 1 1   17   14    6 o  187.804   6.9294   2.8403   0.2091   3.0107   0.2883   2.6509   0.3038  193.186   9.2862  180.877   10.498 12.30954 14.01563 
1 1 1   17   14    7 f  307.876   5.4596   7.6305   0.2701   7.5562   0.3506   7.7390   0.4237  306.170   7.1256  309.639   8.5154 -3.468567 11.10348 
1 1 1   17   14    8 f  199.252   6.5605   3.2022   0.2101   2.9383   0.2853   3.5145   0.3104  190.493   9.3211  208.344   9.2708 -17.85085 13.14653 
1 1 1   17   14    9 o  224.428   5.7400   4.0645   0.2070   4.1153   0.2881   4.0103   0.2976  225.380   7.9552  222.398   8.3279 2.981964 11.51693 
1 1 1   17   14   10 o   74.352   10.395   0.4622   0.1208   0.6381   0.1716   0.2894   0.1701   86.879   12.665   57.702   17.114 29.17655 21.29056 
1 1 1   17   14   11 o   89.131   10.168   0.6682   0.1430   0.8481   0.2054   0.4989   0.1993   99.128   13.223   73.936   17.113 25.19187 21.62614 
1 1 1   17   14   12 o   75.322   12.046   0.5013   0.1409   0.4205   0.1963   0.5870   0.2023   65.455   18.070   78.736   16.519 -13.28062 24.48270 
1 1 1   17   14   13 o   45.345   15.617   0.1985   0.1379   0.1731   0.1940   0.2244   0.1960   44.632   17.855   47.915   18.292 -3.282841 25.56147 
1 1 1   17   14   14 o   72.225   13.936   0.5201   0.1559   0.7707   0.2292   0.3044   0.2126   83.636   17.611   50.407   19.099 33.22941 25.97961 
1 1 1   17   14   15 o   42.615   15.685   0.2236   0.1413   0.0542   0.1965   0.4050   0.2033   33.828   15.591   52.094   18.868 -18.26651 24.47652 
1 1 1   17   15    0 o  389.019   6.4102   12.180   0.4005   12.180   0.4005   12.180   0.4005  389.019   6.4102  389.019   6.4102 0.000000 0.000000 
1 1 1   17   15    1 o  317.654   4.9288   8.1122   0.2516   8.3253   0.3482   7.8795   0.3639  321.719   6.7356  312.961   7.2360 8.758118 9.885718 
1 1 1   17   15    2 o  418.431   4.9186   14.077   0.3307   14.631   0.4871   13.602   0.4505  426.458   7.1074  411.199   6.8179 15.25848 9.848778 
1 1 1   17   15    3 o  531.922   4.6831   22.748   0.4003   22.929   0.5844   22.589   0.5495  533.844   6.8120  529.902   6.4526 3.942200 9.382923 
1 1 1   17   15    4 o  320.296   4.7792   8.2494   0.2460   8.2494   0.3474   8.2495   0.3484  320.171   6.7514  320.172   6.7716 -0.1159668E-02 9.562209 
1 1 1   17   15    5 o   95.875   8.1090   0.7459   0.1238   0.9489   0.1793   0.5610   0.1711  107.923   10.468   82.206   13.412 25.71685 17.01417 
1 1 1   17   15    6 o  164.957   6.5095   2.1915   0.1726   2.2278   0.2357   2.1496   0.2533  165.917   8.8736  162.853   9.7222 3.063965 13.16293 
1 1 1   17   15    7 o  106.312   7.8557   0.9172   0.1333   1.0691   0.1898   0.7697   0.1871  114.423   10.440   96.570   12.338 17.85295 16.16201 
1 1 1   17   15    8 o  218.059   5.6828   3.8335   0.1991   4.1308   0.2902   3.5688   0.2738  225.987   7.9899  210.030   8.1119 15.95688 11.38605 
1 1 1   17   15    9 o  125.968   7.3236   1.2899   0.1476   1.6392   0.2151   0.9790   0.2029  141.530   9.5135  108.611   11.817 32.91914 15.17079 
1 1 1   17   15   10 o  121.066   7.8117   1.2001   0.1512   1.1288   0.2056   1.2839   0.2230  116.282   11.140  124.008   11.315 -7.726349 15.87854 
1 1 1   17   15   11 o   99.063   10.040   0.8271   0.1576   0.7300   0.2214   0.9270   0.2245   89.973   15.893  102.824   13.945 -12.85055 21.14363 
1 1 1   17   15   12 o   78.671   11.671   0.5472   0.1431   0.6430   0.2045   0.4553   0.2003   82.311   16.036   67.513   18.092 14.79797 24.17584 
1 1 1   17   15   13 o   34.536   14.407   0.0650   0.1330   0.2012   0.1883  -0.0709   0.1880   45.958   17.828   32.488   15.071 13.47054 23.34458 
1 1 1   17   15   14 o   44.410   15.744   0.2107   0.1407   0.2897   0.2040   0.1389   0.1944   49.094   18.682   40.276   17.141 8.817833 25.35435 
1 1 1   17   16    0 o   87.957   8.9827   0.6420   0.1239   0.6420   0.1239   0.6420   0.1239   87.957   8.9827   87.957   8.9827 0.000000 0.000000 
1 1 1   17   16    1 o  574.523   4.1303   26.534   0.3813   26.728   0.5386   26.339   0.5400  576.484   5.8142  572.265   5.8715 4.219482 8.263097 
1 1 1   17   16    2 o  430.061   4.5488   14.870   0.3144   15.245   0.4313   14.445   0.4592  435.336   6.1649  423.706   6.7439 11.63037 9.137123 
1 1 1   17   16    3 o  329.534   5.0584   8.7331   0.2679   9.0377   0.4019   8.4898   0.3593  335.055   7.4652  324.788   6.8838 10.26645 10.15462 
1 1 1   17   16    4 o  386.320   4.7917   12.003   0.2975   12.496   0.4321   11.559   0.4101  393.978   6.8255  378.936   6.7347 15.04251 9.588761 
1 1 1   17   16    5 o  538.977   4.8981   23.370   0.4242   23.864   0.6007   22.878   0.5992  544.325   6.8678  532.938   6.9963 11.38696 9.803841 
1 1 1   17   16    6 o  151.893   6.5406   1.8590   0.1596   1.6641   0.2202   2.0748   0.2318  143.157   9.6296  160.011   9.0499 -16.85405 13.21478 
1 1 1   17   16    7 o  127.961   7.2955   1.3261   0.1494   1.3630   0.2231   1.2960   0.2012  129.133   10.851  126.061   10.013 3.072159 14.76476 
1 1 1   17   16    8 o  198.570   5.7896   3.1814   0.1847   3.0336   0.2611   3.3294   0.2614  193.461   8.3998  202.749   8.0228 -9.288269 11.61560 
1 1 1   17   16    9 o  119.682   7.6443   1.1681   0.1463   1.4465   0.2228   0.9571   0.1939  132.407   10.557  107.275   11.424 25.13242 15.55451 
1 1 1   17   16   10 o  137.039   7.3480   1.5369   0.1612   1.5696   0.2370   1.5087   0.2200  137.048   10.848  134.625   10.246 2.422760 14.92222 
1 1 1   17   16   11 o   72.659   12.794   0.4660   0.1439   0.6769   0.2115   0.2840   0.1964   86.042   15.881   55.417   18.648 30.62447 24.49365 
1 1 1   17   16   12 o   55.686   14.874   0.2959   0.1356   0.6488   0.2160   0.0664   0.1742   81.370   17.067   38.479   16.295 42.89074 23.59697 
1 1 1   17   16   13 o   69.197   14.238   0.4643   0.1530   0.5084   0.2137   0.4179   0.2192   67.894   18.897   60.562   19.677 7.331871 27.28108 
1 1 1   17   16   14 o   81.505   13.949   0.6754   0.1761   0.8203   0.2595   0.5515   0.2399   80.828   20.069   63.801   20.568 17.02761 28.73660 
1 1 1   17   17    0 o   60.188   11.737   0.3232   0.1012   0.3232   0.1012   0.3232   0.1012   60.188   11.737   60.188   11.737 0.000000 0.000000 
1 1 1   17   17    1 o  369.142   4.2738   10.956   0.2535   10.955   0.3563   10.957   0.3608  369.013   6.0087  369.037   6.0841 -0.2349854E-01 8.551075 
1 1 1   17   17    2 o  150.094   5.2055   1.8120   0.1256   1.7721   0.1780   1.8515   0.1771  148.163   7.5010  151.648   7.2679 -3.485092 10.44453 
1 1 1   17   17    3 o  341.983   4.5976   9.4054   0.2527   9.8469   0.3614   8.9833   0.3534  349.769   6.4298  334.064   6.5827 15.70456 9.201898 
1 1 1   17   17    4 o  555.475   4.9678   24.822   0.4434   25.071   0.6134   24.550   0.6419  557.946   6.8410  552.038   7.2354 5.908203 9.957412 
1 1 1   17   17    5 o  272.003   4.9152   5.9535   0.2148   6.2266   0.3038   5.6804   0.3038  277.984   6.8017  265.477   7.1218 12.50735 9.847992 
1 1 1   17   17    6 o   37.767   13.893   0.0929   0.1108   0.2677   0.1611  -0.0643   0.1527   56.596   16.620   32.151   14.387 24.44426 21.98174 
1 1 1   17   17    7 o   85.233   9.3106   0.5958   0.1255   0.7494   0.1873   0.4709   0.1689   95.000   12.579   74.502   14.633 20.49892 19.29617 
1 1 1   17   17    8 o  132.677   6.6040   1.4237   0.1408   1.1946   0.1950   1.6730   0.2035  120.592   10.159  143.183   8.8872 -22.59096 13.49792 
1 1 1   17   17    9 o  147.119   6.7142   1.7568   0.1587   1.8673   0.2271   1.6512   0.2220  150.663   9.4257  141.499   9.8239 9.164688 13.61446 
1 1 1   17   17   10 f   72.968   11.275   0.4554   0.1279   0.2892   0.1815   0.6196   0.1804   56.669   17.850   84.215   13.810 -27.54585 22.56862 
1 1 1   17   17   11 o   46.256   14.987   0.1916   0.1272   0.1571   0.1911   0.2191   0.1705   45.850   17.912   49.516   17.351 -3.666664 24.93824 
1 1 1   17   17   12 o   66.152   13.892   0.4097   0.1430   0.5482   0.2126   0.2953   0.1932   73.331   18.143   54.019   18.491 19.31204 25.90544 
1 1 1   17   17   13 o   66.490   13.964   0.4300   0.1445   0.4683   0.2020   0.3898   0.2067   65.061   18.462   58.553   19.110 6.507870 26.57124 
1 1 1   17   17   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18    0 o  186.257   12.414   2.8414   0.3678   2.8414   0.3678   2.8414   0.3678  186.257   12.414  186.257   12.414 0.000000 0.000000 
1 1 1   17   18    1 o  414.138   5.3792   13.798   0.3580   13.690   0.4954   13.915   0.5180  412.281   7.4768  415.627   7.7548 -3.345886 10.77217 
1 1 1   17   18    2 o   41.695   9.3763   0.1458   0.0613   0.1478   0.0925   0.1442   0.0819   42.471   12.624   41.678   11.729 0.7925186 17.23171 
1 1 1   17   18    3 o  450.625   4.4957   16.333   0.3256   16.477   0.4582   16.186   0.4626  452.379   6.3029  448.359   6.4211 4.019958 8.997641 
1 1 1   17   18    4 o  127.774   6.7479   1.3190   0.1381   1.5572   0.1889   1.0456   0.2023  138.656   8.5175  113.097   11.283 25.55917 14.13718 
1 1 1   17   18    5 o  217.829   5.9478   3.8224   0.2082   3.7808   0.3079   3.8574   0.2826  216.302   8.8585  218.592   8.0450 -2.289505 11.96639 
1 1 1   17   18    6 o  177.077   5.9293   2.5278   0.1687   2.6505   0.2375   2.4026   0.2398  181.059   8.1611  172.097   8.6987 8.961563 11.92771 
1 1 1   17   18    7 o  144.951   6.7423   1.6980   0.1571   1.5650   0.2224   1.8304   0.2218  138.314   10.074  149.835   9.2581 -11.52122 13.68225 
1 1 1   17   18    8 o  163.040   6.3438   2.1517   0.1662   2.2713   0.2328   2.0273   0.2374  166.747   8.7169  157.288   9.4364 9.459488 12.84638 
1 1 1   17   18    9 o   53.029   13.406   0.2457   0.1143   0.3794   0.1608   0.1093   0.1625   65.407   15.533   42.469   16.538 22.93723 22.68904 
1 1 1   17   18   10 o   53.338   13.681   0.2544   0.1178   0.2878   0.1671   0.2213   0.1662   56.078   17.037   50.400   17.151 5.678394 24.17483 
1 1 1   17   18   11 o   43.988   14.795   0.1711   0.1237   0.2543   0.1789   0.0948   0.1711   52.101   17.794   40.532   16.566 11.56912 24.31164 
1 1 1   17   18   12 o   58.130   14.628   0.3240   0.1365   0.3837   0.2007   0.2726   0.1863   60.566   18.724   52.181   18.142 8.385063 26.07145 
1 1 1   17   18   13 o   45.241   15.933   0.2093   0.1439   0.1406   0.1990   0.2846   0.2084   41.658   17.514   50.261   18.942 -8.602650 25.79804 
1 1 1   17   19    0 o   74.958   26.133   0.6030   0.2846   0.6030   0.2846   0.6030   0.2846   74.958   26.133   74.958   26.133 0.000000 0.000000 
1 1 1   17   19    1 o  204.813   5.5070   3.3758   0.1813   3.7247   0.2549   3.0187   0.2578  215.005   7.3762  193.487   8.2922 21.51869 11.09818 
1 1 1   17   19    2 o  386.184   5.1354   12.000   0.3187   12.139   0.4456   11.855   0.4560  388.151   7.1443  383.538   7.3980 4.612915 10.28455 
1 1 1   17   19    3 o   60.774   8.8295   0.3043   0.0837   0.3529   0.1219   0.2609   0.1152   64.957   12.119   55.595   13.107 9.361462 17.85136 
1 1 1   17   19    4 o  138.587   6.1059   1.5474   0.1360   1.6709   0.1885   1.4133   0.1964  143.628   8.2011  131.891   9.3245 11.73700 12.41786 
1 1 1   17   19    5 o  168.136   6.1206   2.2790   0.1654   2.6429   0.2476   1.9860   0.2222  180.781   8.5236  156.426   8.8754 24.35497 12.30545 
1 1 1   17   19    6 o  141.620   6.5085   1.6194   0.1481   1.6726   0.2031   1.5589   0.2165  143.366   8.8591  138.188   9.8126 5.177673 13.22007 
1 1 1   17   19    7 o  102.203   8.3564   0.8540   0.1360   0.8026   0.1973   0.9006   0.1879   97.909   12.848  104.225   11.403 -6.316254 17.17828 
1 1 1   17   19    8 o   40.350   13.502   0.1299   0.1030   0.1867   0.1480   0.0765   0.1434   47.971   16.186   38.831   15.410 9.139679 22.34809 
1 1 1   17   19    9 o   88.734   8.8738   0.6543   0.1248   0.3702   0.1697   0.9891   0.1842   64.017   16.420  108.531   10.704 -44.51307 19.60073 
1 1 1   17   19   10 o   64.860   12.798   0.3726   0.1287   0.6098   0.1869   0.1591   0.1774   82.390   14.654   45.786   17.421 36.60372 22.76464 
1 1 1   17   19   11 o   70.143   12.459   0.4404   0.1353   0.5918   0.2009   0.3147   0.1830   78.882   16.383   56.729   17.932 22.15258 24.28926 
1 1 1   17   19   12 o   64.847   14.237   0.4008   0.1443   0.2547   0.2028   0.5508   0.2054   50.552   18.756   73.384   17.634 -22.83175 25.74362 
1 1 1   17   19   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20    0 o   99.759   18.869   0.8949   0.2709   0.8949   0.2709   0.8949   0.2709   99.759   18.869   99.759   18.869 0.000000 0.000000 
1 1 1   17   20    1 o  304.854   6.9006   7.4895   0.3381   7.7690   0.4861   7.2276   0.4705  310.033   9.7568  299.030   9.7902 11.00378 13.82186 
1 1 1   17   20    2 o  386.302   5.2072   12.012   0.3233   12.440   0.4652   11.613   0.4495  392.764   7.3697  379.479   7.3718 13.28452 10.42384 
1 1 1   17   20    3 o  384.163   5.1844   11.882   0.3201   12.446   0.4502   11.305   0.4551  392.827   7.1312  374.298   7.5666 18.52808 10.39749 
1 1 1   17   20    4 o  104.787   6.8928   0.8898   0.1154   0.8366   0.1616   0.9451   0.1649  101.096   10.083  107.593   9.6388 -6.496338 13.94885 
1 1 1   17   20    5 o  111.073   6.9160   1.0003   0.1228   1.1561   0.1751   0.8494   0.1723  119.051   9.2258  101.633   10.713 17.41730 14.13811 
1 1 1   17   20    6 o  120.576   6.9251   1.1800   0.1336   1.3065   0.1925   1.0623   0.1856  126.344   9.5505  113.686   10.273 12.65816 14.02651 
1 1 1   17   20    7 o   37.170   13.725   0.0931   0.1083   0.1368   0.1598   0.0559   0.1474   44.724   16.636   37.918   15.422 6.805851 22.68508 
1 1 1   17   20    8 o   65.551   12.653   0.3706   0.1285   0.3428   0.1808   0.3990   0.1825   61.895   17.437   66.728   16.979 -4.832798 24.33793 
1 1 1   17   20    9 o   78.476   9.8632   0.5193   0.1216   0.4676   0.1690   0.5747   0.1752   72.280   15.042   80.843   13.990 -8.562767 20.54240 
1 1 1   17   20   10 o   59.316   13.699   0.3182   0.1279   0.3614   0.1821   0.2760   0.1798   61.640   17.543   54.491   17.826 7.148876 25.01040 
1 1 1   17   20   11 o   32.618   13.863   0.0294   0.1269   0.1890   0.1741  -0.1515   0.1852   46.679   17.366   30.514   14.410 16.16418 22.56612 
1 1 1   17   20   12 o   69.426   13.333   0.4542   0.1433   0.3196   0.2028   0.5886   0.2026   54.446   18.930   75.884   17.036 -21.43712 25.46678 
1 1 1   17   21    0 o  262.842   12.114   5.6527   0.5092   5.6527   0.5092   5.6527   0.5092  262.842   12.114  262.842   12.114 0.000000 0.000000 
1 1 1   17   21    1 f  224.393   8.8196   4.0701   0.3180   3.9894   0.4577   4.1454   0.4423  221.036   12.941  225.516   12.249 -4.478928 17.81915 
1 1 1   17   21    2 o  243.862   5.6415   4.7909   0.2211   5.0009   0.3135   4.5831   0.3118  248.846   7.8400  238.178   8.1465 10.66806 11.30624 
1 1 1   17   21    3 o  200.143   6.9774   3.2332   0.2244   3.4729   0.3169   2.9921   0.3179  207.023   9.5246  191.743   10.355 15.28075 14.06898 
1 1 1   17   21    4 f  270.227   5.1137   5.8843   0.2221   5.9183   0.3066   5.8468   0.3221  270.656   7.0482  268.928   7.4535 1.727478 10.25827 
1 1 1   17   21    5 o   53.635   11.334   0.2438   0.0946   0.1906   0.1294   0.3048   0.1387   48.081   15.064   59.577   14.602 -11.49604 20.97937 
1 1 1   17   21    6 o   63.183   10.669   0.3356   0.1045   0.3765   0.1494   0.2965   0.1461   66.048   14.479   58.486   15.351 7.562096 21.10200 
1 1 1   17   21    7 o  127.540   7.8265   1.3302   0.1596   1.5362   0.2299   1.1385   0.2218  136.140   10.592  116.553   12.016 19.58624 16.01765 
1 1 1   17   21    8 f  149.670   6.9267   1.8263   0.1666   1.9713   0.2307   1.6684   0.2408  154.327   9.3484  141.295   10.684 13.03207 14.19616 
1 1 1   17   21    9 o  108.107   8.4155   0.9705   0.1450   1.0191   0.2030   0.9199   0.2074  109.162   11.756  103.096   12.791 6.065353 17.37239 
1 1 1   17   21   10 o   61.880   13.409   0.3454   0.1295   0.5942   0.1867   0.1150   0.1797   80.747   14.942   42.677   17.145 38.07006 22.74189 
1 1 1   17   21   11 o   38.832   14.853   0.1150   0.1293   0.2303   0.1848   0.0043   0.1811   49.602   17.986   35.953   15.901 13.64858 24.00713 
1 1 1   17   21   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   22    0 o  212.485   12.525   3.7262   0.4243   3.7262   0.4243   3.7262   0.4243  212.485   12.525  212.485   12.525 0.000000 0.000000 
1 1 1   17   22    1 o   58.497   18.540   0.2812   0.1955   0.2395   0.2771   0.3225   0.2759   59.229   21.936   64.205   22.092 -4.976650 31.13270 
1 1 1   17   22    2 o  104.000   9.1359   0.8832   0.1511   1.4878   0.3067   0.6893   0.1737  133.888   14.485   91.151   12.161 42.73698 18.91333 
1 1 1   17   22    3 o  120.971   8.4471   1.1913   0.1632   1.0166   0.2119   1.4461   0.2559  110.915   12.081  132.484   12.154 -21.56862 17.13709 
1 1 1   17   22    4 o  249.551   5.0888   5.0217   0.2041   4.9573   0.2714   5.1056   0.3095  247.593   6.8214  251.057   7.6725 -3.464066 10.26637 
1 1 1   17   22    5 o  103.126   7.6386   0.8675   0.1257   0.9416   0.1650   0.7651   0.1940  106.991   9.7030   95.436   12.986 11.55472 16.21027 
1 1 1   17   22    6 o  101.188   7.5616   0.8371   0.1221   0.8706   0.1778   0.8071   0.1679  102.257   10.990   98.481   10.787 3.776726 15.39949 
1 1 1   17   22    7 o  111.299   7.2675   1.0135   0.1293   0.9300   0.1819   1.0987   0.1837  105.414   10.897  114.987   10.043 -9.573524 14.81917 
1 1 1   17   22    8 o   40.328   14.144   0.1281   0.1133  -0.0888   0.1582   0.3571   0.1625   30.825   14.126   62.829   16.039 -32.00425 21.37269 
1 1 1   17   22    9 o   87.444   10.385   0.6494   0.1431   0.6410   0.2032   0.6576   0.2015   84.198   15.592   85.521   15.221 -1.323189 21.78967 
1 1 1   17   22   10 o   27.311   12.492  -0.0620   0.1229  -0.0902   0.1756  -0.0348   0.1722   31.982   14.739   33.949   15.226 -1.966599 21.19161 
1 1 1   17   22   11 o   53.395   15.948   0.2804   0.1473   0.0398   0.1952   0.5985   0.2245   38.262   16.729   76.136   18.526 -37.87444 24.96185 
1 1 1   17   23    0 o  179.546   11.628   2.6717   0.3323   2.6717   0.3323   2.6717   0.3323  179.546   11.628  179.546   11.628 0.000000 0.000000 
1 1 1   17   23    1 o  183.637   8.1451   2.7315   0.2404   2.8059   0.3426   2.6594   0.3373  185.020   11.581  180.063   11.722 4.957077 16.47741 
1 1 1   17   23    2 o  183.500   6.5899   2.7209   0.1943   3.2662   0.2796   2.2111   0.2703  200.636   8.6708  164.447   10.280 36.18890 13.44852 
1 1 1   17   23    3 f  122.496   7.3886   1.2195   0.1448   1.0102   0.1983   1.4582   0.2118  110.556   11.324  133.403   9.9500 -22.84724 15.07411 
1 1 1   17   23    4 o   99.703   6.8340   0.8087   0.1088   0.8229   0.1571   0.7956   0.1509   99.909   9.9139   98.282   9.6832 1.626259 13.85817 
1 1 1   17   23    5 f   99.879   7.6373   0.8155   0.1217   0.7449   0.1666   0.8962   0.1781   94.493   11.189  103.870   10.826 -9.376526 15.56910 
1 1 1   17   23    6 o   82.658   8.5281   0.5643   0.1117   0.7253   0.1623   0.4198   0.1538   93.032   11.076   69.442   14.260 23.58964 18.05669 
1 1 1   17   23    7 o   48.956   13.331   0.2095   0.1077   0.2822   0.1558   0.1429   0.1491   56.302   16.290   43.919   16.118 12.38320 22.91653 
1 1 1   17   23    8 o   64.553   12.108   0.3620   0.1210   0.2350   0.1835   0.4597   0.1609   52.248   18.015   71.961   14.418 -19.71321 23.07423 
1 1 1   17   23    9 o   59.950   14.210   0.3251   0.1348   0.4531   0.1951   0.2081   0.1865   69.350   17.505   49.695   18.061 19.65502 25.15183 
1 1 1   17   23   10 o   53.060   15.346   0.2652   0.1383   0.2987   0.2091   0.2391   0.1843   55.388   19.225   50.793   18.016 4.594803 26.34737 
1 1 1   17   24    0 o   25.580   17.661  -0.1593   0.2441  -0.1593   0.2441  -0.1593   0.2441   25.580   17.661   25.580   17.661 0.000000 0.000000 
1 1 1   17   24    1 o   36.455   15.536   0.0075   0.1601   0.0597   0.2279  -0.0434   0.2250   45.543   18.915   40.490   17.825 5.052765 25.99037 
1 1 1   17   24    2 o   80.356   11.254   0.5388   0.1413  -0.0654   0.2322   0.8944   0.1781   40.200   17.881  104.014   10.815 -63.81387 20.89762 
1 1 1   17   24    3 o   56.411   12.049   0.2716   0.1059   0.4364   0.1499   0.1072   0.1497   71.479   13.543   41.852   15.985 29.62671 20.95107 
1 1 1   17   24    4 o  144.465   5.8288   1.6882   0.1353   1.7022   0.1818   1.6709   0.2027  144.459   7.8592  142.828   8.8744 1.630966 11.85420 
1 1 1   17   24    5 o  120.651   6.2190   1.1831   0.1202   1.1996   0.1689   1.1661   0.1710  120.825   8.7568  119.044   9.0069 1.781570 12.56211 
1 1 1   17   24    6 o  110.730   7.5528   1.0047   0.1336   1.1055   0.1922   0.9104   0.1858  115.173   10.499  104.132   11.286 11.04095 15.41443 
1 1 1   17   24    7 o  127.107   7.1158   1.3227   0.1448   1.1866   0.2028   1.4639   0.2067  118.966   10.725  132.686   9.7612 -13.72009 14.50207 
1 1 1   17   24    8 o   62.099   12.565   0.3382   0.1211   0.2893   0.1754   0.3826   0.1673   56.392   17.516   64.737   16.141 -8.344238 23.81904 
1 1 1   17   24    9 o   75.369   12.236   0.4988   0.1431   0.4138   0.2051   0.5795   0.1998   65.325   18.626   78.982   16.284 -13.65665 24.74065 
1 1 1   17   25    0 o  144.793   13.412   1.7939   0.3059   1.7939   0.3059   1.7939   0.3059  144.793   13.412  144.793   13.412 0.000000 0.000000 
1 1 1   17   25    1 o   86.557   12.820   0.6316   0.1729   0.9788   0.2537   0.3302   0.2363  107.298   15.133   62.411   20.438 44.88723 25.43049 
1 1 1   17   25    2 o  115.820   10.290   1.1071   0.1895   1.2105   0.2673   1.0026   0.2688  119.796   14.158  108.191   15.937 11.60490 21.31736 
1 1 1   17   25    3 o   34.571   12.927   0.0770   0.0967   0.1925   0.1384  -0.0330   0.1351   48.239   15.633   31.156   13.760 17.08258 20.82596 
1 1 1   17   25    4 o   76.374   10.649   0.4890   0.1271   0.4188   0.1697   0.5787   0.1919   69.081   15.652   81.666   15.184 -12.58513 21.80668 
1 1 1   17   25    5 o   74.979   8.1261   0.4642   0.0963   0.3961   0.1333   0.5388   0.1394   67.883   12.684   79.958   11.156 -12.07518 16.89141 
1 1 1   17   25    6 o   58.528   12.800   0.2981   0.1170   0.2036   0.1639   0.3962   0.1672   49.661   17.032   66.683   15.835 -17.02203 23.25567 
1 1 1   17   25    7 o   44.008   13.669   0.1662   0.1068   0.0719   0.1498   0.2637   0.1524   38.573   15.598   54.358   16.217 -15.78559 22.50094 
1 1 1   17   25    8 o   44.125   14.303   0.1682   0.1159   0.2734   0.1652   0.0665   0.1625   54.687   17.002   38.894   16.049 15.79303 23.38042 
1 1 1   17   25    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   26    0 o   88.222   21.367   0.7827   0.2626   0.7827   0.2626   0.7827   0.2626   88.222   21.367   88.222   21.367 0.000000 0.000000 
1 1 1   17   26    1 o  273.797   7.5956   6.0918   0.3342   6.3093   0.4630   5.8552   0.4829  277.288   10.390  266.634   11.270 10.65442 15.32874 
1 1 1   17   26    2 o  186.211   8.2737   2.8252   0.2476   2.6831   0.3448   2.9765   0.3557  179.732   12.007  189.475   11.741 -9.743408 16.79308 
1 1 1   17   26    3 o   89.449   8.4507   0.6584   0.1200   0.5729   0.1685   0.7465   0.1710   81.965   13.246   94.394   11.513 -12.42907 17.54978 
1 1 1   17   26    4 o  105.863   8.2845   0.9203   0.1398   1.0100   0.2009   0.8360   0.1947  109.857   11.551   99.519   12.448 10.33775 16.98177 
1 1 1   17   26    5 o   25.414   10.851   0.0017   0.0784   0.0794   0.1102  -0.0779   0.1115   35.873   13.711   25.541   11.761 10.33247 18.06438 
1 1 1   17   26    6 o  124.322   7.0601   1.2644   0.1405   1.1775   0.1938   1.3607   0.2039  118.787   10.252  127.863   10.003 -9.075668 14.32393 
1 1 1   17   26    7 o   50.771   13.295   0.2285   0.1098   0.3340   0.1576   0.1291   0.1529   60.587   15.964   42.698   16.193 17.88961 22.73913 
1 1 1   17   26    8 o   51.181   24.322  -0.2547   0.5438  -0.2547   0.5438   0.0000   0.0000   51.181   24.322  ?   ?  0.000000 24.32174 
1 1 1   17   27    0 o  133.945   14.829   1.5826   0.3092   1.5826   0.3092   1.5826   0.3092  133.945   14.829  133.945   14.829 0.000000 0.000000 
1 1 1   17   27    1 o   99.072   11.949   0.8226   0.1864   1.0486   0.2681   0.6114   0.2593  110.591   15.515   82.416   19.821 28.17486 25.17074 
1 1 1   17   27    2 o  104.227   11.809   0.9093   0.1943   0.7222   0.2700   1.1106   0.2799   89.829   19.278  113.677   15.744 -23.84764 24.89015 
1 1 1   17   27    3 o   81.884   8.8416   0.5544   0.1145   0.5171   0.1606   0.5929   0.1633   77.690   13.345   83.589   12.542 -5.898430 18.31377 
1 1 1   17   27    4 o  130.745   7.9122   1.3999   0.1655   1.5756   0.2396   1.2396   0.2288  137.601   10.923  121.571   11.863 16.03015 16.12591 
1 1 1   17   27    5 o   60.581   10.048   0.3107   0.0944   0.3803   0.1343   0.2427   0.1327   66.176   13.089   52.541   14.986 13.63451 19.89747 
1 1 1   17   27    6 o  148.559   6.4665   1.7985   0.1544   1.8525   0.2182   1.7444   0.2185  149.480   9.1258  144.885   9.4352 4.595795 13.12640 
1 1 1   17   28    0 o   99.181   20.128   0.9655   0.2840   0.9655   0.2840   0.9655   0.2840   99.181   20.128   99.181   20.128 0.000000 0.000000 
1 1 1   17   28    1 o  176.578   8.7441   2.5480   0.2481   2.2702   0.3497   2.8298   0.3521  164.374   13.353  184.402   11.948 -20.02823 17.91787 
1 1 1   17   28    2 o   90.055   13.183   0.6904   0.1851   0.6216   0.2582   0.7630   0.2656   82.805   19.694   92.482   18.514 -9.676826 27.03043 
1 1 1   17   28    3 o  110.851   7.9045   1.0077   0.1399   0.9929   0.2019   1.0213   0.1940  108.725   11.744  110.552   11.066 -1.826973 16.13653 
1 1 1   17   28    4 o   74.087   11.978   0.4689   0.1377   0.6572   0.2017   0.3044   0.1886   86.708   15.019   58.523   18.157 28.18508 23.56376 
1 1 1   17   28    5 o   60.212   23.693   0.2778   0.3363   0.0395   0.5592   0.4128   0.4209   60.897   27.369   68.595   26.646 -7.697243 38.19724 
1 1 1   17   29    0 o   68.203   31.550   0.7278   0.3816   0.7278   0.3816   0.7278   0.3816   68.203   31.550   68.203   31.550 0.000000 0.000000 
1 1 1   17   29    1 o   60.540   23.769   0.2572   0.3378   0.0215   0.5770   0.3801   0.4166   63.031   28.100   68.844   26.574 -5.813007 38.67552 
1 1 1   17   29    2 o  123.251   17.001   1.3334   0.3278   1.5224   0.6739   1.2748   0.3751  117.972   33.808  118.324   20.468 -0.3518524 39.52149 
1 1 1   17   29    3 o   87.610   29.875   0.7969   0.5042   0.7969   0.5042   0.0000   0.0000   87.610   29.875  ?   ?  0.000000 29.87523 
1 1 1   18    1    0 o  295.206   5.3829   7.0112   0.2552   7.0112   0.2552   7.0112   0.2552  295.206   5.3829  295.206   5.3829 0.000000 0.000000 
1 1 1   18    1    1 o  537.453   3.9541   23.215   0.3415   22.832   0.4808   23.605   0.4852  532.934   5.6141  541.886   5.5714 -8.952637 7.909448 
1 1 1   18    1    2 o  210.559   4.2245   3.5633   0.1429   3.6085   0.2031   3.5189   0.2012  211.861   5.9646  209.215   5.9856 2.645645 8.450127 
1 1 1   18    1    3 o  332.350   3.8724   8.8771   0.2068   8.6927   0.2903   9.0673   0.2947  328.841   5.4931  335.854   5.4610 -7.012970 7.745781 
1 1 1   18    1    4 o  529.713   4.0613   22.551   0.3457   22.468   0.4871   22.636   0.4908  528.667   5.7332  530.638   5.7554 -1.970703 8.123653 
1 1 1   18    1    5 f  182.848   4.7270   2.6873   0.1389   2.6941   0.1945   2.6802   0.1984  183.049   6.6130  182.573   6.7619 0.4761963 9.458051 
1 1 1   18    1    6 o  444.942   4.7107   15.913   0.3368   15.962   0.4795   15.866   0.4732  445.530   6.6978  444.198   6.6293 1.331329 9.423775 
1 1 1   18    1    7 o   78.438   7.6426   0.4996   0.0951   0.6619   0.1362   0.3449   0.1329   90.180   9.5398   64.225   13.316 25.95526 16.38051 
1 1 1   18    1    8 o  218.805   4.7913   3.8490   0.1685   3.9339   0.2372   3.7627   0.2393  221.145   6.6760  216.270   6.8845 4.875168 9.589859 
1 1 1   18    1    9 o  154.880   5.7084   1.9296   0.1421   2.0062   0.2028   1.8557   0.1991  157.635   8.0304  151.575   8.2065 6.060242 11.48192 
1 1 1   18    1   10 f  227.355   5.4114   4.1594   0.1977   4.3516   0.2796   3.9674   0.2796  232.391   7.4882  221.865   7.8411 10.52586 10.84235 
1 1 1   18    1   11 o  101.905   8.5917   0.8453   0.1394   0.7379   0.1943   0.9591   0.2000   94.284   13.188  108.035   11.709 -13.75056 17.63537 
1 1 1   18    1   12 o   89.893   9.8777   0.6660   0.1403   0.5022   0.1971   0.8343   0.1998   76.193   16.573   99.989   12.724 -23.79578 20.89409 
1 1 1   18    1   13 o  123.802   7.8715   1.2557   0.1558   1.2509   0.2159   1.2610   0.2250  122.412   11.098  122.725   11.543 -0.3133011 16.01266 
1 1 1   18    1   14 f   24.248   11.582  -0.1500   0.1266  -0.0951   0.1699  -0.2185   0.1899   31.365   14.470   29.366   14.069 1.998581 20.18237 
1 1 1   18    1   15 o   53.115   15.810   0.2908   0.1450   0.1948   0.2079   0.3816   0.2023   45.467   18.379   58.156   18.900 -12.68900 26.36297 
1 1 1   18    1   16 o   46.339   15.751   0.2617   0.1402   0.5054   0.2112   0.0698   0.1874   59.279   19.313   34.412   15.618 24.86674 24.83780 
1 1 1   18    1   17 o   33.950   14.707   0.1501   0.1480   0.0078   0.2121   0.2853   0.2066   29.905   14.463   39.182   17.169 -9.276569 22.44861 
1 1 1   18    1   18 o   25.489   13.062  -0.0838   0.3428  -0.4435   0.7279   0.0188   0.3886   26.024   13.522   26.377   13.542 -0.3521729 19.13753 
1 1 1   18    2    0 o  1047.83   6.4092   88.263   1.0791   88.263   1.0791   88.263   1.0791  1047.83   6.4092  1047.83   6.4092 0.000000 0.000000 
1 1 1   18    2    1 o  332.609   4.0193   8.8910   0.2148   8.4522   0.3001   9.3521   0.3076  324.256   5.7600  341.086   5.6126 -16.82968 8.042278 
1 1 1   18    2    2 o  115.699   4.8343   1.0759   0.0899   1.0986   0.1280   1.0539   0.1262  116.692   6.8577  114.278   6.9051 2.413383 9.731887 
1 1 1   18    2    3 o  388.114   3.8717   12.106   0.2415   11.978   0.3389   12.238   0.3442  386.017   5.4629  390.177   5.4891 -4.160004 7.744273 
1 1 1   18    2    4 o  688.407   4.0612   38.087   0.4493   38.130   0.6199   38.040   0.6521  688.714   5.6012  687.889   5.8987 0.8244629 8.134349 
1 1 1   18    2    5 o  338.254   5.1907   9.1972   0.2822   8.8994   0.3663   9.6317   0.4425  332.680   6.8516  346.054   7.9564 -13.37332 10.49997 
1 1 1   18    2    6 o  358.584   4.6102   10.335   0.2657   9.8684   0.3677   10.846   0.3843  350.323   6.5306  367.260   6.5115 -16.93747 9.222215 
1 1 1   18    2    7 o  574.270   4.4125   26.509   0.4072   26.227   0.5755   26.792   0.5762  571.087   6.2713  577.210   6.2122 -6.123108 8.827215 
1 1 1   18    2    8 o  559.876   4.4992   25.200   0.4048   25.267   0.5501   25.121   0.5978  560.492   6.1078  558.817   6.6566 1.675171 9.034157 
1 1 1   18    2    9 o  140.599   6.2979   1.5906   0.1423   1.6826   0.2038   1.5031   0.1988  144.236   8.8333  136.265   9.1317 7.971451 12.70495 
1 1 1   18    2   10 o  128.890   7.6983   1.3438   0.1587   1.5397   0.2199   1.1307   0.2294  137.700   10.005  117.515   12.329 20.18464 15.87777 
1 1 1   18    2   11 o  182.258   6.5105   2.6793   0.1907   2.5961   0.2770   2.7542   0.2629  178.742   9.6785  184.489   8.8683 -5.746979 13.12705 
1 1 1   18    2   12 o  142.015   7.2341   1.6379   0.1645   1.5011   0.2266   1.7904   0.2393  135.133   10.518  147.762   10.140 -12.62846 14.61002 
1 1 1   18    2   13 o   74.698   11.979   0.4761   0.1389   0.4967   0.1914   0.4532   0.2021   74.652   16.399   70.780   17.786 3.872337 24.19261 
1 1 1   18    2   14 o   48.101   15.152   0.2108   0.1308   0.2030   0.1727   0.2214   0.2002   48.228   17.401   50.341   18.644 -2.112995 25.50286 
1 1 1   18    2   15 o   31.542   13.593   0.0346   0.1251  -0.0293   0.1713   0.1075   0.1831   32.224   14.743   39.396   16.694 -7.171951 22.27223 
1 1 1   18    2   16 o   90.208   10.309   0.7792   0.1468   0.8059   0.2138   0.7554   0.2018   81.840   16.815   80.108   16.236 1.731941 23.37413 
1 1 1   18    2   17 o   64.609   15.841   0.5641   0.1632   0.7967   0.2397   0.3632   0.2228   64.888   20.525   41.530   18.018 23.35773 27.31208 
1 1 1   18    2   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    3    0 o  432.484   5.4024   15.040   0.3753   15.040   0.3753   15.040   0.3753  432.484   5.4024  432.484   5.4024 0.000000 0.000000 
1 1 1   18    3    1 o  595.307   3.8533   28.481   0.3686   28.968   0.5251   28.007   0.5176  600.317   5.4427  590.274   5.4572 10.04291 7.707373 
1 1 1   18    3    2 o  331.972   3.9032   8.8568   0.2082   9.1381   0.2973   8.5859   0.2917  337.167   5.4867  326.820   5.5550 10.34659 7.807779 
1 1 1   18    3    3 o  499.223   3.9794   20.029   0.3192   20.050   0.4609   20.010   0.4426  499.419   5.7433  498.936   5.5201 0.4831848 7.966021 
1 1 1   18    3    4 o  716.542   4.3182   41.265   0.4972   40.369   0.6929   42.216   0.7139  708.624   6.0850  724.652   6.1307 -16.02777 8.637856 
1 1 1   18    3    5 o  522.756   4.1240   21.963   0.3464   21.491   0.4953   22.416   0.4847  517.029   5.9616  528.047   5.7124 -11.01715 8.256615 
1 1 1   18    3    6 o  205.802   5.1433   3.4048   0.1701   3.4691   0.2274   3.3230   0.2564  207.700   6.8119  203.251   7.8487 4.448120 10.39252 
1 1 1   18    3    7 o  251.895   4.5100   5.1005   0.1826   5.1990   0.2562   4.9990   0.2602  254.262   6.2702  249.316   6.4948 4.946167 9.027659 
1 1 1   18    3    8 o  393.517   4.4521   12.449   0.2815   12.397   0.3951   12.504   0.4013  392.573   6.2633  394.267   6.3333 -1.693359 8.907302 
1 1 1   18    3    9 o  546.058   5.0210   23.982   0.4406   24.128   0.6101   23.823   0.6369  547.476   6.9350  543.950   7.2863 3.526123 10.05907 
1 1 1   18    3   10 o  140.054   8.4426   1.5883   0.1891   1.3274   0.2738   1.8263   0.2615  127.141   13.614  149.849   10.936 -22.70779 17.46215 
1 1 1   18    3   11 o  286.380   5.6010   6.6101   0.2578   6.4297   0.3737   6.7739   0.3560  281.938   8.2475  289.519   7.6525 -7.580963 11.25082 
1 1 1   18    3   12 o  132.111   7.6604   1.4209   0.1619   1.5412   0.2314   1.3054   0.2267  136.814   10.609  125.624   11.350 11.18982 15.53653 
1 1 1   18    3   13 o  100.859   9.4810   0.8460   0.1519   0.7541   0.2082   0.9504   0.2219   93.170   14.371  105.256   13.428 -12.08617 19.66753 
1 1 1   18    3   14 o  101.060   9.2020   0.8661   0.1478   0.6648   0.2016   1.1002   0.2174   84.586   15.396  111.800   12.303 -27.21438 19.70795 
1 1 1   18    3   15 o   81.403   11.159   0.6099   0.1421   0.7138   0.2001   0.5042   0.2019   83.630   15.458   66.646   18.296 16.98463 23.95251 
1 1 1   18    3   16 o   57.370   14.750   0.3788   0.1367   0.2922   0.1956   0.4617   0.1913   44.968   17.948   57.358   18.353 -12.39011 25.67033 
1 1 1   18    3   17 o   35.026   14.643   0.1733   0.1379   0.1591   0.1987   0.1865   0.1914   33.670   15.574   34.744   15.775 -1.073784 22.16774 
1 1 1   18    4    0 o   53.424   13.599   0.2697   0.1009   0.2697   0.1009   0.2697   0.1009   53.424   13.599   53.424   13.599 0.000000 0.000000 
1 1 1   18    4    1 o  179.913   4.2671   2.6014   0.1234   2.5804   0.1740   2.6227   0.1749  179.162   6.0451  180.625   6.0255 -1.462509 8.535234 
1 1 1   18    4    2 o  570.686   3.8931   26.174   0.3570   26.370   0.5055   25.979   0.5043  572.760   5.4922  568.498   5.5203 4.262512 7.787073 
1 1 1   18    4    3 o  708.943   4.2744   40.394   0.4870   39.916   0.6816   40.892   0.6959  704.653   6.0193  713.207   6.0722 -8.554626 8.550109 
1 1 1   18    4    4 o  408.757   4.1903   13.428   0.2752   13.603   0.3868   13.249   0.3918  411.356   5.8515  405.967   6.0049 5.389374 8.384501 
1 1 1   18    4    5 o  431.303   4.2824   14.951   0.2968   14.504   0.4120   15.434   0.4280  424.740   6.0362  438.142   6.0781 -13.40182 8.566175 
1 1 1   18    4    6 o  634.266   4.1857   32.335   0.4266   32.765   0.6007   31.897   0.6060  638.373   5.8561  629.848   5.9869 8.525574 8.374759 
1 1 1   18    4    7 o  633.812   4.2825   32.291   0.4362   32.624   0.6171   31.959   0.6166  636.937   6.0287  630.409   6.0869 6.527344 8.567118 
1 1 1   18    4    8 o  311.845   4.6310   7.8187   0.2321   7.9084   0.3272   7.7279   0.3292  313.532   6.4942  309.926   6.6100 3.605194 9.266385 
1 1 1   18    4    9 o  353.825   5.0596   10.070   0.2877   10.206   0.4029   9.9281   0.4109  356.034   7.0423  351.125   7.2821 4.908569 10.13036 
1 1 1   18    4   10 o  263.298   6.4977   5.5855   0.2749   5.9814   0.3912   5.1993   0.3864  272.138   8.9460  253.641   9.4805 18.49680 13.03503 
1 1 1   18    4   11 o  153.543   7.2691   1.9052   0.1794   2.1374   0.2600   1.6943   0.2477  161.911   10.042  143.915   10.791 17.99635 14.74089 
1 1 1   18    4   12 o   56.339   13.930   0.2742   0.1254   0.2158   0.1752   0.3355   0.1795   51.803   17.611   61.970   17.345 -10.16642 24.71859 
1 1 1   18    4   13 o  103.669   9.1214   0.8933   0.1504   0.6970   0.2125   1.0905   0.2130   88.725   15.463  113.384   11.864 -24.65826 19.49001 
1 1 1   18    4   14 o   53.059   14.737   0.2657   0.1301   0.4193   0.1850   0.1152   0.1831   65.129   17.359   42.068   17.158 23.06084 24.40806 
1 1 1   18    4   15 f   35.198   14.340   0.0941   0.1277   0.0018   0.1774   0.1933   0.1839   33.388   15.170   43.508   17.392 -10.12030 23.07845 
1 1 1   18    4   16 o   45.375   15.425   0.2555   0.1344   0.1760   0.1899   0.3354   0.1903   38.438   16.655   47.671   18.068 -9.232876 24.57335 
1 1 1   18    4   17 o   29.602   13.608   0.0757   0.1484   0.1548   0.2126   0.0005   0.2072   33.087   15.567   28.871   14.040 4.215809 20.96315 
1 1 1   18    5    0 o  254.618   5.7351   5.2185   0.2344   5.2185   0.2344   5.2185   0.2344  254.618   5.7351  254.618   5.7351 0.000000 0.000000 
1 1 1   18    5    1 o  475.438   4.1632   18.166   0.3181   18.320   0.4510   18.014   0.4486  477.396   5.8789  473.385   5.8976 4.010132 8.327275 
1 1 1   18    5    2 o  407.268   4.1998   13.330   0.2749   13.224   0.3870   13.438   0.3905  405.596   5.9372  408.867   5.9431 -3.271149 8.400661 
1 1 1   18    5    3 f  689.122   4.0045   38.165   0.4435   37.747   0.6220   38.597   0.6324  685.263   5.6483  692.935   5.6795 -7.671448 8.010042 
1 1 1   18    5    4 o  706.122   4.0662   40.073   0.4614   39.875   0.6469   40.277   0.6583  704.294   5.7155  707.834   5.7874 -3.539795 8.133935 
1 1 1   18    5    5 o  209.347   5.0564   3.5229   0.1701   3.3605   0.2357   3.6993   0.2457  204.420   7.1764  214.481   7.1286 -10.06053 10.11521 
1 1 1   18    5    6 o  220.777   5.0198   3.9184   0.1781   3.8437   0.2613   3.9831   0.2434  218.599   7.4396  222.549   6.8046 -3.949997 10.08212 
1 1 1   18    5    7 o  512.681   4.4484   21.129   0.3665   20.809   0.5237   21.436   0.5131  508.656   6.4066  516.278   6.1842 -7.621460 8.904471 
1 1 1   18    5    8 o  384.628   4.5745   11.895   0.2827   11.939   0.3999   11.850   0.3999  385.224   6.4592  383.773   6.4837 1.451385 9.152028 
1 1 1   18    5    9 o  158.737   6.5964   2.0286   0.1683   1.7827   0.2294   2.3150   0.2476  148.325   9.6772  169.174   9.1405 -20.84840 13.31151 
1 1 1   18    5   10 o  274.658   5.9256   6.0768   0.2615   6.2258   0.3678   5.9243   0.3719  277.677   8.2432  270.821   8.5464 6.856323 11.87397 
1 1 1   18    5   11 o  149.576   7.2504   1.8090   0.1743   1.8225   0.2511   1.7965   0.2420  149.254   10.538  148.261   10.222 0.9929199 14.68113 
1 1 1   18    5   12 o  128.018   7.5426   1.3364   0.1545   1.2113   0.2156   1.4685   0.2215  120.767   11.237  133.356   10.418 -12.58945 15.32352 
1 1 1   18    5   13 o   92.599   10.014   0.7213   0.1466   0.6876   0.2109   0.7528   0.2040   87.768   15.520   92.669   14.150 -4.901085 21.00260 
1 1 1   18    5   14 o   52.702   15.692   0.2691   0.1428   0.1301   0.2003   0.4129   0.2037   43.423   17.855   63.147   18.726 -19.72449 25.87391 
1 1 1   18    5   15 o   60.585   15.054   0.3876   0.1459   0.4884   0.2132   0.2988   0.2001   62.730   19.283   49.675   18.592 13.05490 26.78583 
1 1 1   18    5   16 o   37.937   14.937   0.1683   0.1337   0.0857   0.1852   0.2584   0.1934   34.156   15.510   42.508   17.519 -8.352154 23.39818 
1 1 1   18    5   17 o   29.840   13.794   0.0876   0.1555   0.1617   0.2175   0.0101   0.2224   32.708   15.497   29.034   14.212 3.674482 21.02657 
1 1 1   18    6    0 o   34.288   16.357   0.1389   0.1032   0.1389   0.1032   0.1389   0.1032   34.288   16.357   34.288   16.357 0.000000 0.000000 
1 1 1   18    6    1 o  518.481   3.9278   21.604   0.3273   21.709   0.4631   21.499   0.4626  519.690   5.5448  517.168   5.5657 2.521606 7.856378 
1 1 1   18    6    2 f  297.507   4.0324   7.1133   0.1928   6.9925   0.2707   7.2376   0.2747  294.938   5.7104  300.064   5.6963 -5.125977 8.065742 
1 1 1   18    6    3 o  432.932   4.0205   15.063   0.2797   15.138   0.3960   14.989   0.3951  433.954   5.6789  431.815   5.6941 2.139526 8.041913 
1 1 1   18    6    4 o  495.525   4.4584   19.735   0.3550   18.966   0.4816   20.651   0.5254  485.701   6.1707  506.804   6.4507 -21.10291 8.926866 
1 1 1   18    6    5 o  239.564   4.9341   4.6133   0.1900   4.6010   0.2645   4.6263   0.2729  239.198   6.8821  239.850   7.0807 -0.6516266 9.874239 
1 1 1   18    6    6 o   99.323   7.3363   0.7978   0.1163   0.7550   0.1594   0.8465   0.1699   96.262   10.476  101.988   10.519 -5.726402 14.84519 
1 1 1   18    6    7 o  185.553   5.4052   2.7685   0.1612   2.3326   0.2207   3.2662   0.2359  170.240   8.0690  201.480   7.2848 -31.23996 10.87099 
1 1 1   18    6    8 o  187.005   5.7074   2.8131   0.1715   2.6827   0.2362   2.9585   0.2495  182.518   8.0528  191.669   8.0995 -9.151810 11.42151 
1 1 1   18    6    9 o   87.710   11.535   0.6328   0.1586   0.6005   0.2120   0.6738   0.2392   84.525   16.197   89.446   17.264 -4.920792 23.67280 
1 1 1   18    6   10 o  142.874   8.3037   1.6548   0.1898   1.7472   0.2748   1.5706   0.2625  146.177   11.801  138.523   11.908 7.654068 16.76464 
1 1 1   18    6   11 o   82.577   10.477   0.5644   0.1359   0.5115   0.1881   0.6221   0.1965   77.235   15.693   85.621   14.820 -8.386162 21.58467 
1 1 1   18    6   12 o   56.082   13.935   0.2736   0.1250   0.2814   0.1717   0.2649   0.1824   56.883   17.269   55.688   17.935 1.195313 24.89725 
1 1 1   18    6   13 o   30.623   13.699  -0.0387   0.1384  -0.0078   0.1886  -0.0748   0.2036   37.231   16.356   35.764   16.250 1.466606 23.05617 
1 1 1   18    6   14 o   33.039   14.397   0.0186   0.1435   0.0034   0.2068   0.0327   0.1993   37.319   16.717   38.060   16.764 -0.7404518 23.67475 
1 1 1   18    6   15 f   30.038   13.465   0.0087   0.1344   0.2072   0.1942  -0.1739   0.1862   43.472   17.694   27.837   13.485 15.63472 22.24651 
1 1 1   18    6   16 o   35.852   14.956   0.1399   0.1434   0.1732   0.2055   0.1084   0.2001   38.010   16.868   35.305   16.067 2.704742 23.29553 
1 1 1   18    6   17 o   52.503   16.204   0.4368   0.1504   0.7884   0.2156   0.1036   0.2099   65.018   19.266   30.442   14.639 34.57630 24.19669 
1 1 1   18    7    0 o  273.473   6.5967   6.0220   0.2895   6.0220   0.2895   6.0220   0.2895  273.473   6.5967  273.473   6.5967 0.000000 0.000000 
1 1 1   18    7    1 o  457.311   4.4020   16.808   0.3235   16.876   0.4586   16.741   0.4564  458.178   6.2291  456.336   6.2233 1.841705 8.805166 
1 1 1   18    7    2 o  133.057   5.1321   1.4230   0.1097   1.2950   0.1511   1.5661   0.1597  126.687   7.4524  139.380   7.1535 -12.69341 10.33010 
1 1 1   18    7    3 o  266.747   4.4904   5.7188   0.1925   5.4054   0.2651   6.0685   0.2800  259.296   6.3615  274.741   6.3413 -15.44485 8.982218 
1 1 1   18    7    4 o  599.893   4.0962   28.923   0.3949   28.754   0.5522   29.100   0.5649  598.062   5.7458  601.640   5.8427 -3.578247 8.194585 
1 1 1   18    7    5 o  456.249   4.4061   16.732   0.3231   16.221   0.4477   17.286   0.4666  449.161   6.2023  463.661   6.2628 -14.49966 8.814252 
1 1 1   18    7    6 o   48.305   12.927   0.1947   0.1023   0.2130   0.1443   0.1761   0.1451   51.432   15.873   48.071   16.026 3.361107 22.55640 
1 1 1   18    7    7 o  341.545   4.8253   9.3791   0.2648   9.3723   0.3730   9.3861   0.3761  341.311   6.8008  341.559   6.8519 -0.2479858 9.653940 
1 1 1   18    7    8 o  207.269   5.4713   3.4558   0.1822   3.2951   0.2543   3.6256   0.2613  202.271   7.8223  212.182   7.6643 -9.910873 10.95126 
1 1 1   18    7    9 o  326.920   5.6771   8.6034   0.2982   8.4984   0.4047   8.7281   0.4413  324.659   7.7567  328.928   8.3479 -4.268829 11.39531 
1 1 1   18    7   10 o  109.027   9.3334   0.9696   0.1620   0.9377   0.2439   0.9948   0.2166  106.037   14.707  109.807   12.498 -3.769211 19.30059 
1 1 1   18    7   11 o  152.979   7.2341   1.8950   0.1778   1.8561   0.2489   1.9355   0.2542  150.455   10.359  153.655   10.353 -3.199951 14.64583 
1 1 1   18    7   12 o   64.995   12.767   0.3642   0.1286   0.2425   0.1751   0.5067   0.1894   53.452   17.596   75.746   16.062 -22.29401 23.82456 
1 1 1   18    7   13 o   39.426   15.324   0.1037   0.1393  -0.0242   0.1798   0.2959   0.2203   35.419   15.745   56.499   19.725 -21.07988 25.23864 
1 1 1   18    7   14 o   52.179   15.319   0.2703   0.1369   0.3401   0.1919   0.1980   0.1953   56.424   18.413   46.260   18.099 10.16397 25.81877 
1 1 1   18    7   15 o   49.340   15.364   0.2704   0.1349   0.2088   0.1840   0.3420   0.1983   43.138   17.341   51.611   18.643 -8.473625 25.46131 
1 1 1   18    7   16 o   52.838   15.849   0.3548   0.1453   0.3884   0.2070   0.3221   0.2039   48.954   18.773   45.134   18.218 3.819191 26.15967 
1 1 1   18    7   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    8    0 o  485.772   6.8406   18.980   0.5338   18.980   0.5338   18.980   0.5338  485.772   6.8406  485.772   6.8406 0.000000 0.000000 
1 1 1   18    8    1 o  458.777   4.7325   16.917   0.3489   16.833   0.4748   17.015   0.5144  457.582   6.4569  460.028   6.9588 -2.445709 9.492919 
1 1 1   18    8    2 f  284.237   5.0789   6.4938   0.2320   6.5904   0.3316   6.4013   0.3246  286.290   7.2084  282.156   7.1599 4.134033 10.15994 
1 1 1   18    8    3 o  740.975   4.2094   44.127   0.5012   43.422   0.6849   44.940   0.7355  734.946   5.7989  747.658   6.1218 -12.71173 8.432350 
1 1 1   18    8    4 o  253.610   4.3922   5.1696   0.1790   5.3709   0.2524   4.9659   0.2539  258.463   6.0774  248.521   6.3572 9.942108 8.794757 
1 1 1   18    8    5 o  526.342   4.4447   22.268   0.3759   22.207   0.5264   22.332   0.5371  525.515   6.2330  526.995   6.3423 -1.479492 8.892393 
1 1 1   18    8    6 o   34.892   12.998   0.0742   0.0976  -0.0214   0.1448   0.1538   0.1321   33.583   14.549   45.262   15.291 -11.67961 21.10641 
1 1 1   18    8    7 o  151.128   5.9542   1.8372   0.1446   1.5313   0.1957   2.2050   0.2146  137.597   8.8984  165.491   8.0696 -27.89389 12.01252 
1 1 1   18    8    8 o  262.254   5.5062   5.5334   0.2321   5.4106   0.3289   5.6552   0.3275  259.149   7.8975  264.959   7.6907 -5.809784 11.02346 
1 1 1   18    8    9 o  299.521   5.1810   7.2211   0.2494   7.7030   0.3554   6.7536   0.3500  309.107   7.1540  289.379   7.5272 19.72803 10.38455 
1 1 1   18    8   10 o  339.212   5.6590   9.2760   0.3085   9.0558   0.4517   9.4686   0.4223  334.494   8.4025  342.238   7.6791 -7.744171 11.38289 
1 1 1   18    8   11 o  157.193   6.6923   2.0002   0.1691   1.9970   0.2368   2.0036   0.2414  156.212   9.4786  156.419   9.6508 -0.2073975 13.52707 
1 1 1   18    8   12 o  109.881   8.2831   0.9943   0.1452   0.8418   0.1994   1.1664   0.2118   99.376   12.781  117.876   11.322 -18.50037 17.07479 
1 1 1   18    8   13 o   62.025   14.250   0.3526   0.1391   0.4565   0.1949   0.2449   0.1985   68.849   17.559   51.989   18.667 16.85968 25.62785 
1 1 1   18    8   14 o   50.723   15.650   0.2611   0.1403   0.1654   0.1996   0.3546   0.1972   43.870   17.907   56.662   18.676 -12.79252 25.87392 
1 1 1   18    8   15 o   56.700   15.086   0.3528   0.1399   0.3736   0.1989   0.3323   0.1968   53.410   18.735   50.584   18.525 2.826141 26.34725 
1 1 1   18    8   16 o   48.504   15.849   0.3095   0.1422   0.1286   0.1985   0.4999   0.2037   35.407   16.071   56.313   18.988 -20.90545 24.87621 
1 1 1   18    9    0 f  283.563   6.4403   6.4735   0.2931   6.4735   0.2931   6.4735   0.2931  283.563   6.4403  283.563   6.4403 0.000000 0.000000 
1 1 1   18    9    1 o  287.895   4.8962   6.6619   0.2265   6.5397   0.3201   6.7845   0.3206  285.194   6.9837  290.485   6.8687 -5.291534 9.795475 
1 1 1   18    9    2 o  369.858   4.5479   10.995   0.2703   10.444   0.3765   11.580   0.3883  360.423   6.5006  379.523   6.3667 -19.10025 9.099084 
1 1 1   18    9    3 o  595.063   4.1027   28.459   0.3923   28.115   0.5486   28.819   0.5612  591.378   5.7731  598.732   5.8333 -7.354126 8.207034 
1 1 1   18    9    4 o  163.544   5.0051   2.1501   0.1315   2.1830   0.1841   2.1157   0.1880  164.758   6.9543  162.194   7.2125 2.563232 10.01911 
1 1 1   18    9    5 o  700.144   4.2872   39.403   0.4824   39.107   0.6774   39.706   0.6870  697.383   6.0447  702.698   6.0839 -5.315857 8.576280 
1 1 1   18    9    6 o  335.013   4.5948   9.0229   0.2474   9.0242   0.3469   9.0215   0.3528  334.947   6.4452  334.892   6.5558 0.5535889E-01 9.193426 
1 1 1   18    9    7 o  357.390   4.8010   10.271   0.2757   10.378   0.3952   10.170   0.3849  359.091   6.8490  355.490   6.7370 3.600983 9.607081 
1 1 1   18    9    8 o  155.095   7.2640   1.9378   0.1810   1.9012   0.2532   1.9761   0.2590  153.073   10.353  156.068   10.386 -2.994843 14.66488 
1 1 1   18    9    9 o  392.798   5.3213   12.424   0.3359   13.037   0.4910   11.884   0.4605  401.933   7.6024  383.781   7.4664 18.15213 10.65573 
1 1 1   18    9   10 o   91.128   9.0017   0.6799   0.1301   0.8334   0.1882   0.5396   0.1800  100.348   11.906   79.799   14.574 20.54964 18.81884 
1 1 1   18    9   11 o   75.438   10.867   0.4763   0.1279   0.4269   0.1802   0.5264   0.1816   69.849   16.348   78.128   15.011 -8.278877 22.19399 
1 1 1   18    9   12 o   41.169   14.583   0.1320   0.1207   0.1490   0.1716   0.1154   0.1698   45.532   17.182   43.081   16.872 2.451351 24.08112 
1 1 1   18    9   13 f   85.751   12.060   0.6496   0.1616   0.7927   0.2211   0.4854   0.2368   92.396   15.435   68.629   20.147 23.76707 25.38042 
1 1 1   18    9   14 o   57.766   15.965   0.3473   0.1531   0.2458   0.2166   0.4488   0.2166   48.276   19.007   62.158   19.489 -13.88173 27.22288 
1 1 1   18    9   15 o   49.192   15.973   0.2808   0.1445   0.0433   0.2045   0.5175   0.2042   35.232   16.114   63.699   18.712 -28.46688 24.69408 
1 1 1   18    9   16 o   36.419   15.500   0.1674   0.1590   0.2914   0.2310   0.0558   0.2192   41.065   18.069   32.834   15.556 8.231030 23.84283 
1 1 1   18   10    0 o  264.078   6.0193   5.6144   0.2551   5.6144   0.2551   5.6144   0.2551  264.078   6.0193  264.078   6.0193 0.000000 0.000000 
1 1 1   18   10    1 o  600.504   4.1322   28.982   0.3988   29.123   0.5760   28.852   0.5526  601.885   5.9554  599.082   5.7397 2.803406 8.271085 
1 1 1   18   10    2 o  538.750   4.0768   23.328   0.3530   23.254   0.4972   23.403   0.5011  537.827   5.7528  539.544   5.7799 -1.716492 8.154863 
1 1 1   18   10    3 o  217.823   4.8663   3.8139   0.1703   3.6926   0.2386   3.9400   0.2433  214.288   6.9280  221.351   6.8397 -7.062592 9.735421 
1 1 1   18   10    4 o  562.190   4.2181   25.404   0.3811   25.149   0.5329   25.670   0.5451  559.273   5.9297  565.028   6.0037 -5.755188 8.438370 
1 1 1   18   10    5 o  159.070   5.5070   2.0345   0.1408   2.1996   0.2001   1.8727   0.1981  165.347   7.5308  152.335   8.1205 13.01213 11.07498 
1 1 1   18   10    6 o  388.366   4.7532   12.127   0.2966   12.334   0.4149   11.911   0.4243  391.545   6.5942  384.747   6.8623 6.798401 9.517124 
1 1 1   18   10    7 o  256.662   5.4572   5.2993   0.2251   5.4987   0.3236   5.1124   0.3133  261.292   7.7072  251.946   7.7373 9.346191 10.92093 
1 1 1   18   10    8 o  139.271   6.6388   1.5625   0.1486   1.5742   0.2083   1.5504   0.2120  139.307   9.3598  138.211   9.6039 1.096237 13.41043 
1 1 1   18   10    9 o  177.181   6.5048   2.5317   0.1852   2.4492   0.2620   2.6140   0.2618  173.674   9.4236  179.499   9.1068 -5.825287 13.10491 
1 1 1   18   10   10 o   93.435   9.1578   0.7158   0.1357   0.8421   0.2002   0.6084   0.1847  100.568   12.669   84.878   14.028 15.69028 18.90232 
1 1 1   18   10   11 o   86.300   9.8815   0.6184   0.1346   0.8034   0.1979   0.4595   0.1835   97.481   12.957   72.313   16.194 25.16886 20.73931 
1 1 1   18   10   12 o   87.189   10.877   0.6463   0.1491   0.4987   0.2060   0.8085   0.2160   73.297   17.693   95.798   14.483 -22.50124 22.86448 
1 1 1   18   10   13 o   87.083   12.841   0.6837   0.1743   0.4069   0.2415   0.9848   0.2519   61.927   20.676  102.067   15.870 -40.14069 26.06487 
1 1 1   18   10   14 o   44.570   15.638   0.2018   0.1385   0.1510   0.1909   0.2584   0.2014   41.888   17.347   48.527   18.540 -6.638657 25.39042 
1 1 1   18   10   15 o   47.758   16.164   0.2692   0.1476   0.4581   0.2121   0.0919   0.2055   57.877   19.380   36.985   16.608 20.89193 25.52271 
1 1 1   18   10   16 o   54.949   17.166   0.4448   0.1682   0.2520   0.2169   0.7357   0.2664   38.745   17.255   58.908   21.559 -20.16261 27.61377 
1 1 1   18   11    0 o   31.098   17.176   0.1073   0.1252   0.1073   0.1252   0.1073   0.1252   31.098   17.176   31.098   17.176 0.000000 0.000000 
1 1 1   18   11    1 o  452.101   4.3599   16.428   0.3168   16.460   0.4473   16.396   0.4486  452.476   6.1522  451.582   6.1816 0.8944397 8.721314 
1 1 1   18   11    2 o   89.567   7.2753   0.6494   0.1038   0.6139   0.1498   0.6822   0.1440   86.627   11.010   91.531   9.9492 -4.904167 14.83939 
1 1 1   18   11    3 o   72.972   8.7921   0.4347   0.1010   0.4636   0.1430   0.4058   0.1427   74.880   12.313   69.812   13.207 5.068588 18.05585 
1 1 1   18   11    4 o  353.655   4.6871   10.054   0.2664   9.9866   0.3975   10.109   0.3589  352.358   7.0205  354.556   6.2985 -2.198090 9.431775 
1 1 1   18   11    5 o  214.326   5.4009   3.6937   0.1860   3.6068   0.2775   3.7647   0.2507  211.687   8.1563  216.310   7.2124 -4.623459 10.88778 
1 1 1   18   11    6 o   57.079   12.185   0.2731   0.1084   0.2304   0.1485   0.3217   0.1585   53.134   16.043   61.845   15.868 -8.710762 22.56541 
1 1 1   18   11    7 o  184.402   6.3009   2.7373   0.1867   2.9085   0.2642   2.5664   0.2639  189.929   8.6566  178.127   9.2514 11.80183 12.66983 
1 1 1   18   11    8 o  357.906   5.3863   10.312   0.3098   9.7350   0.4412   10.874   0.4351  347.351   7.9039  367.213   7.3733 -19.86185 10.80911 
1 1 1   18   11    9 o   42.242   14.187   0.1377   0.1137   0.1206   0.1565   0.1569   0.1655   43.811   16.432   47.235   17.036 -3.423935 23.66932 
1 1 1   18   11   10 o  123.176   7.2755   1.2331   0.1434   1.2935   0.2018   1.1715   0.2037  125.524   10.091  119.247   10.746 6.277489 14.74087 
1 1 1   18   11   11 o  146.140   6.8144   1.7360   0.1600   1.4821   0.2183   2.0308   0.2353  133.707   10.239  157.001   9.3676 -23.29373 13.87748 
1 1 1   18   11   12 o   67.881   12.921   0.4074   0.1358   0.2731   0.1783   0.5927   0.2095   54.579   17.748   80.006   16.827 -25.42670 24.45675 
1 1 1   18   11   13 o   64.326   14.497   0.3936   0.1463   0.2666   0.1994   0.5417   0.2152   51.762   18.696   72.451   18.439 -20.68832 26.25861 
1 1 1   18   11   14 o   52.223   15.718   0.2893   0.1427   0.3132   0.2035   0.2662   0.2002   51.757   18.855   48.654   18.510 3.102890 26.42208 
1 1 1   18   11   15 o   48.869   16.219   0.2867   0.1487   0.1572   0.2182   0.3989   0.2031   39.665   17.502   53.747   18.928 -14.08184 25.77987 
1 1 1   18   12    0 o  348.211   6.3581   9.7579   0.3555   9.7579   0.3555   9.7579   0.3555  348.211   6.3581  348.211   6.3581 0.000000 0.000000 
1 1 1   18   12    1 o  172.430   5.0636   2.3901   0.1403   2.3403   0.2058   2.4333   0.1918  170.579   7.5085  173.948   6.8607 -3.368484 10.17087 
1 1 1   18   12    2 o  215.082   5.5394   3.7192   0.1915   3.8202   0.2724   3.6206   0.2691  217.922   7.7792  212.147   7.8946 5.775406 11.08335 
1 1 1   18   12    3 o  875.992   4.4495   61.683   0.6264   62.114   0.8615   61.200   0.9123  878.883   6.0995  872.346   6.5079 6.537048 8.919497 
1 1 1   18   12    4 o  445.886   4.5379   15.983   0.3252   15.715   0.4414   16.300   0.4807  442.036   6.2145  450.164   6.6456 -8.127991 9.098563 
1 1 1   18   12    5 o  263.107   5.2830   5.5669   0.2234   5.7652   0.3012   5.3247   0.3329  267.666   7.0030  257.176   8.0561 10.49023 10.67435 
1 1 1   18   12    6 o   62.888   13.471   0.3322   0.1320   0.3603   0.1533   0.2512   0.2600   65.396   14.916   59.810   21.378 5.585308 26.06692 
1 1 1   18   12    7 o  326.106   5.9823   8.5615   0.3135   8.5653   0.3871   8.5542   0.5344  326.012   7.3892  325.358   10.220 0.6541748 12.61180 
1 1 1   18   12    8 o  109.167   9.1168   0.9703   0.1585   0.9389   0.2045   1.0176   0.2507  106.824   12.128  110.756   14.430 -3.932503 18.84927 
1 1 1   18   12    9 o   78.668   10.684   0.5126   0.1316   0.6262   0.1866   0.4003   0.1855   86.307   13.930   68.163   16.996 18.14449 21.97518 
1 1 1   18   12   10 o   31.492   13.389   0.0067   0.1184  -0.0591   0.1655   0.0757   0.1695   33.537   14.993   41.325   16.633 -7.788567 22.39282 
1 1 1   18   12   11 o  114.241   8.7399   1.0780   0.1592   1.4814   0.2275   0.6902   0.2230  133.167   10.720   88.175   16.339 44.99162 19.54156 
1 1 1   18   12   12 f   98.794   10.407   0.8334   0.1627   0.8394   0.2273   0.8272   0.2332   96.104   15.223   94.954   15.837 1.149597 21.96701 
1 1 1   18   12   13 o   77.918   13.175   0.5631   0.1591   0.5904   0.2170   0.5314   0.2340   75.423   18.127   69.580   19.913 5.843102 26.92828 
1 1 1   18   12   14 o   44.426   15.711   0.2053   0.1401   0.1933   0.2005   0.2168   0.1957   43.935   17.942   45.262   17.991 -1.327053 25.40809 
1 1 1   18   12   15 o   34.754   14.707   0.1057   0.1418   0.0318   0.1935   0.1914   0.2084   33.439   15.432   40.458   17.489 -7.019348 23.32411 
1 1 1   18   13    0 o  125.800   10.303   1.2992   0.2051   1.2992   0.2051   1.2992   0.2051  125.800   10.303  125.800   10.303 0.000000 0.000000 
1 1 1   18   13    1 o  180.992   6.0458   2.6341   0.1758   2.7314   0.2552   2.5461   0.2426  184.233   8.6194  177.879   8.4887 6.354401 12.09762 
1 1 1   18   13    2 o  600.022   4.8165   28.943   0.4644   29.339   0.7947   28.737   0.5723  603.825   8.1904  597.808   5.9573 6.016418 10.12775 
1 1 1   18   13    3 o  171.466   5.5389   2.3641   0.1526   2.5682   0.2228   2.1837   0.2095  178.649   7.7611  164.729   7.9134 13.91972 11.08407 
1 1 1   18   13    4 o  456.335   4.6947   16.743   0.3443   16.383   0.4868   17.102   0.4869  451.264   6.7131  461.066   6.5720 -9.802612 9.394555 
1 1 1   18   13    5 o  171.052   5.9924   2.3539   0.1647   2.2999   0.2166   2.4280   0.2537  168.994   7.9758  173.335   9.1385 -4.341324 12.12956 
1 1 1   18   13    6 o  124.220   6.8703   1.2464   0.1366   1.1159   0.1852   1.4020   0.2023  117.163   9.9308  131.457   9.6440 -14.29464 13.84299 
1 1 1   18   13    7 f  315.061   5.2626   7.9900   0.2664   8.3519   0.3702   7.6008   0.3838  321.874   7.1563  306.968   7.7808 14.90601 10.57141 
1 1 1   18   13    8 o  243.115   5.8670   4.7639   0.2292   4.8771   0.3330   4.6619   0.3160  245.581   8.4373  240.145   8.1886 5.435333 11.75756 
1 1 1   18   13    9 o   79.260   9.9798   0.5192   0.1243   0.6197   0.1774   0.4223   0.1742   85.887   13.285   70.017   15.848 15.86969 20.67976 
1 1 1   18   13   10 o  157.417   6.5090   2.0087   0.1647   1.9669   0.2286   2.0537   0.2373  154.824   9.2316  158.164   9.3790 -3.339294 13.16010 
1 1 1   18   13   11 o  113.250   8.5187   1.0617   0.1539   1.0935   0.2182   1.0302   0.2171  113.258   12.179  109.714   12.539 3.544373 17.48050 
1 1 1   18   13   12 o   44.269   15.324   0.1716   0.1328   0.2116   0.1872   0.1311   0.1885   49.019   18.052   43.768   17.568 5.250446 25.18937 
1 1 1   18   13   13 o   26.382   12.510  -0.1233   0.1424  -0.0878   0.2024  -0.1580   0.2003   33.205   15.481   30.860   14.693 2.344782 21.34316 
1 1 1   18   13   14 o   53.789   16.347   0.3179   0.1538   0.3130   0.2138   0.3232   0.2214   50.869   19.183   51.334   19.479 -0.4650421 27.33849 
1 1 1   18   13   15 o   50.914   17.165   0.3464   0.1664   0.4355   0.2333   0.2540   0.2375   51.465   19.880   42.154   18.441 9.311062 27.11595 
1 1 1   18   14    0 o  450.132   5.9250   16.300   0.4284   16.300   0.4284   16.300   0.4284  450.132   5.9250  450.132   5.9250 0.000000 0.000000 
1 1 1   18   14    1 o  369.032   4.3050   10.947   0.2553   11.157   0.3619   10.740   0.3602  372.466   6.0468  365.436   6.1333 7.030029 8.612844 
1 1 1   18   14    2 o  251.471   4.7790   5.0841   0.1931   4.8303   0.2688   5.3550   0.2777  245.039   6.8257  258.011   6.6970 -12.97188 9.562447 
1 1 1   18   14    3 o  293.670   5.0048   6.9345   0.2362   7.1703   0.3191   6.6489   0.3512  298.538   6.6522  287.423   7.6038 11.11478 10.10292 
1 1 1   18   14    4 o  182.436   5.8449   2.6774   0.1714   2.4623   0.2365   2.9152   0.2487  174.844   8.4163  190.260   8.1326 -15.41685 11.70357 
1 1 1   18   14    5 o  287.550   5.2686   6.6516   0.2435   6.8118   0.3354   6.4732   0.3540  290.843   7.1760  283.469   7.7703 7.373688 10.57697 
1 1 1   18   14    6 o  322.848   5.1696   8.3874   0.2682   8.5166   0.3585   8.2231   0.4042  325.141   6.8616  319.356   7.8757 5.785248 10.44548 
1 1 1   18   14    7 o  349.471   5.8205   9.8382   0.3269   9.5379   0.4351   10.227   0.4953  343.731   7.8769  355.764   8.6632 -12.03387 11.70882 
1 1 1   18   14    8 o   50.228   14.486   0.2119   0.1234   0.2570   0.1725   0.1648   0.1765   55.739   17.381   48.502   17.577 7.236141 24.71989 
1 1 1   18   14    9 o  191.127   5.9921   2.9517   0.1840   2.9645   0.2544   2.9377   0.2666  191.052   8.2858  190.075   8.7278 0.9768677 12.03452 
1 1 1   18   14   10 o   24.196   11.239  -0.0868   0.1051   0.0367   0.1540  -0.1943   0.1437   37.091   15.490   25.420   12.195 11.67047 19.71427 
1 1 1   18   14   11 o   48.087   15.180   0.2040   0.1312   0.1092   0.1759   0.3228   0.1969   42.652   17.023   58.955   18.597 -16.30308 25.21133 
1 1 1   18   14   12 o  106.279   8.9480   0.9581   0.1514   0.9240   0.2138   0.9923   0.2144  101.119   13.494  105.276   12.948 -4.157585 18.70093 
1 1 1   18   14   13 o   40.674   15.416   0.1455   0.1386   0.1344   0.1843   0.1600   0.2102   41.700   17.133   44.096   18.228 -2.396229 25.01603 
1 1 1   18   14   14 o   41.630   15.674   0.1774   0.1427   0.0755   0.2010   0.2807   0.2025   37.518   16.664   48.506   18.576 -10.98874 24.95559 
1 1 1   18   15    0 o  373.118   6.5681   11.209   0.3935   11.209   0.3935   11.209   0.3935  373.118   6.5681  373.118   6.5681 0.000000 0.000000 
1 1 1   18   15    1 o   80.199   7.6153   0.5223   0.0970   0.5300   0.1329   0.5135   0.1418   80.412   10.540   78.975   11.509 1.436295 15.60645 
1 1 1   18   15    2 f  326.547   4.5267   8.5733   0.2375   8.5863   0.3400   8.5609   0.3320  326.685   6.4771  326.211   6.3329 0.4738770 9.058623 
1 1 1   18   15    3 o  147.753   6.4717   1.7567   0.1537   1.8636   0.2069   1.6251   0.2295  151.864   8.5112  141.601   10.153 10.26292 13.24877 
1 1 1   18   15    4 o  259.765   5.6941   5.4291   0.2377   5.2974   0.3023   5.6423   0.3846  256.481   7.3356  264.544   9.0471 -8.063171 11.64734 
1 1 1   18   15    5 f  273.865   4.9639   6.0340   0.2185   6.0655   0.3093   6.0027   0.3086  274.404   7.0149  272.979   7.0341 1.425110 9.934102 
1 1 1   18   15    6 o   34.766   13.365   0.0657   0.1051   0.1617   0.1529  -0.0203   0.1447   47.024   16.430   33.469   14.519 13.55473 21.92638 
1 1 1   18   15    7 o  146.355   6.2730   1.7271   0.1475   1.5400   0.2085   1.9146   0.2088  137.574   9.4900  153.643   8.4886 -16.06877 12.73249 
1 1 1   18   15    8 o   78.463   9.7797   0.5080   0.1206   0.6577   0.1695   0.3546   0.1717   88.871   12.193   64.141   16.547 24.72987 20.55396 
1 1 1   18   15    9 o   65.218   11.469   0.3598   0.1158   0.3097   0.1609   0.4135   0.1668   59.613   16.321   68.950   15.438 -9.337029 22.46549 
1 1 1   18   15   10 o  125.966   7.5208   1.3005   0.1515   1.4900   0.2185   1.1250   0.2103  133.773   10.244  115.606   11.474 18.16659 15.38099 
1 1 1   18   15   11 o   45.717   15.789   0.1792   0.1410   0.4715   0.2046  -0.0850   0.1945   70.293   18.027   34.293   15.697 35.99982 23.90339 
1 1 1   18   15   12 o   50.279   15.010   0.2406   0.1305   0.2852   0.1905   0.2011   0.1792   53.571   18.364   47.235   17.610 6.336380 25.44267 
1 1 1   18   15   13 o   58.893   15.490   0.3503   0.1486   0.6009   0.2139   0.1169   0.2065   75.242   17.945   41.581   17.679 33.66159 25.19064 
1 1 1   18   15   14 o   32.909   14.305   0.0551   0.1410   0.0365   0.2004   0.0733   0.1983   35.380   16.093   36.766   16.426 -1.386703 22.99561 
1 1 1   18   16    0 o   75.625   10.305   0.4859   0.1187   0.4859   0.1187   0.4859   0.1187   75.625   10.305   75.625   10.305 0.000000 0.000000 
1 1 1   18   16    1 o  285.060   4.5736   6.5339   0.2095   6.8526   0.2930   6.2006   0.2997  291.837   6.2481  277.577   6.7183 14.25955 9.174646 
1 1 1   18   16    2 o  504.461   5.4972   20.471   0.4456   20.799   0.6831   20.228   0.5880  508.106   8.3662  501.241   7.2998 6.864014 11.10317 
1 1 1   18   16    3 o  228.666   5.8245   4.2074   0.2140   4.2443   0.3135   4.1751   0.2929  229.483   8.5001  227.642   8.0079 1.841431 11.67811 
1 1 1   18   16    4 o  373.351   5.2499   11.215   0.3150   11.144   0.4249   11.302   0.4693  371.955   7.1092  374.477   7.7978 -2.521606 10.55204 
1 1 1   18   16    5 o   43.923   12.980   0.1590   0.0980   0.1839   0.1360   0.1321   0.1412   48.100   15.487   43.776   15.745 4.324528 22.08518 
1 1 1   18   16    6 o  183.361   6.2889   2.7098   0.1853   2.8764   0.2600   2.5380   0.2641  188.661   8.5774  176.885   9.3250 11.77618 12.66995 
1 1 1   18   16    7 o  185.164   5.9666   2.7652   0.1775   2.4721   0.2465   3.0814   0.2560  174.472   8.8190  195.145   8.1625 -20.67332 12.01667 
1 1 1   18   16    8 o  143.952   6.6364   1.6761   0.1535   1.5450   0.2194   1.8017   0.2148  137.283   10.016  148.566   9.0420 -11.28262 13.49398 
1 1 1   18   16    9 o   57.253   13.508   0.2846   0.1223   0.4977   0.1841   0.1166   0.1635   75.380   15.711   43.303   16.667 32.07735 22.90489 
1 1 1   18   16   10 f   68.972   12.137   0.4116   0.1296   0.6098   0.1956   0.2564   0.1730   82.831   15.259   53.827   17.481 29.00460 23.20382 
1 1 1   18   16   11 o   87.353   11.465   0.6628   0.1571   0.7613   0.2324   0.5800   0.2131   90.267   16.636   77.980   17.439 12.28677 24.10150 
1 1 1   18   16   12 o   88.390   11.507   0.6942   0.1596   0.8172   0.2359   0.5904   0.2167   91.603   16.637   76.359   17.960 15.24371 24.48170 
1 1 1   18   16   13 o   51.211   16.484   0.2743   0.1541   0.4012   0.2274   0.1665   0.2095   58.445   20.062   43.922   18.181 14.52287 27.07471 
1 1 1   18   16   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17    0 o  224.675   6.5844   4.0734   0.2373   4.0734   0.2373   4.0734   0.2373  224.675   6.5844  224.675   6.5844 0.000000 0.000000 
1 1 1   18   17    1 o  111.225   5.7936   0.9981   0.1032   0.9978   0.1461   0.9984   0.1457  110.973   8.2541  111.009   8.2280 -0.3617859E-01 11.65462 
1 1 1   18   17    2 o  110.603   6.2881   0.9879   0.1113   0.9495   0.1487   1.0367   0.1678  108.181   8.6275  112.985   9.3244 -4.803574 12.70344 
1 1 1   18   17    3 o  370.556   4.6804   11.045   0.2787   11.949   0.4191   10.329   0.3732  385.176   6.7706  358.154   6.4844 27.02222 9.374870 
1 1 1   18   17    4 f  239.379   5.1437   4.6115   0.1979   4.7314   0.2708   4.4742   0.2898  242.313   6.9553  235.564   7.6551 6.749176 10.34296 
1 1 1   18   17    5 o  402.005   5.2499   13.011   0.3392   13.043   0.5327   12.990   0.4398  401.901   8.2474  401.395   6.8187 0.5060425 10.70117 
1 1 1   18   17    6 o   67.458   11.047   0.3791   0.1156   0.1713   0.1598   0.6076   0.1675   48.067   16.796   85.460   12.574 -37.39276 20.98100 
1 1 1   18   17    7 o  143.502   6.8414   1.6645   0.1578   1.5398   0.2255   1.7842   0.2208  137.133   10.307  147.907   9.3390 -10.77345 13.90846 
1 1 1   18   17    8 o   62.485   11.494   0.3308   0.1112   0.4506   0.1609   0.2213   0.1538   72.372   14.340   51.493   16.455 20.87855 21.82658 
1 1 1   18   17    9 o   97.031   8.3647   0.7761   0.1292   0.8815   0.1890   0.6838   0.1769  102.276   11.709   89.574   12.642 12.70231 17.23181 
1 1 1   18   17   10 o   27.748   12.371  -0.0316   0.1118  -0.1338   0.1573   0.0730   0.1591   28.788   13.495   39.113   15.978 -10.32487 20.91416 
1 1 1   18   17   11 o   56.113   14.376   0.2918   0.1302   0.3696   0.1884   0.2207   0.1802   61.444   17.953   49.534   17.787 11.90999 25.27255 
1 1 1   18   17   12 o   59.763   14.985   0.3446   0.1436   0.1809   0.2051   0.5021   0.2012   46.284   18.410   70.187   17.811 -23.90281 25.61580 
1 1 1   18   17   13 o   56.112   15.523   0.3273   0.1447   0.3867   0.1935   0.2519   0.2180   58.225   18.440   48.202   19.040 10.02257 26.50578 
1 1 1   18   18    0 o   67.988   9.3003   0.3932   0.0962   0.3932   0.0962   0.3932   0.0962   67.988   9.3003   67.988   9.3003 0.000000 0.000000 
1 1 1   18   18    1 o  208.778   5.6659   3.5080   0.1901   3.5765   0.2591   3.4282   0.2798  210.664   7.6533  206.182   8.4434 4.482056 11.39580 
1 1 1   18   18    2 o  254.329   4.5444   5.2031   0.1857   5.2898   0.2624   5.1161   0.2629  256.300   6.3712  252.045   6.4912 4.254715 9.095510 
1 1 1   18   18    3 o  217.844   4.9679   3.8188   0.1739   3.8179   0.2443   3.8198   0.2477  217.659   6.9832  217.702   7.0798 -0.4313660E-01 9.944333 
1 1 1   18   18    4 o  149.470   6.5171   1.8006   0.1565   1.9038   0.2112   1.6746   0.2332  153.286   8.6083  143.482   10.180 9.803802 13.33186 
1 1 1   18   18    5 o  251.510   5.8906   5.0982   0.2381   5.2118   0.3151   4.9470   0.3635  254.018   7.7185  247.220   9.1495 6.798080 11.97026 
1 1 1   18   18    6 f   99.439   7.9011   0.8051   0.1252   0.8720   0.1792   0.7413   0.1750  102.903   11.008   94.614   11.766 8.289139 16.11276 
1 1 1   18   18    7 o  124.523   7.0540   1.2596   0.1406   1.2698   0.2034   1.2502   0.1945  124.279   10.277  123.417   9.8903 0.8624649 14.26301 
1 1 1   18   18    8 o  128.998   6.9337   1.3551   0.1432   1.5322   0.2053   1.1872   0.1999  136.449   9.4196  119.672   10.500 16.77731 14.10582 
1 1 1   18   18    9 o   63.980   11.952   0.3534   0.1184   0.5684   0.1739   0.1677   0.1616   80.738   13.904   46.455   16.822 34.28310 21.82381 
1 1 1   18   18   10 f  106.811   8.6130   0.9521   0.1466   1.1273   0.2103   0.7865   0.2044  114.638   11.573   94.250   13.916 20.38793 18.09950 
1 1 1   18   18   11 o   70.272   12.978   0.4455   0.1412   0.5694   0.2119   0.3467   0.1893   76.415   17.616   59.254   18.159 17.16062 25.29958 
1 1 1   18   18   12 o   26.998   12.530  -0.0762   0.1302  -0.2140   0.1825   0.0666   0.1858   27.918   13.482   38.731   16.626 -10.81303 21.40521 
1 1 1   18   18   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   19    0 o  108.218   18.783   1.0393   0.2972   1.0393   0.2972   1.0393   0.2972  108.218   18.783  108.218   18.783 0.000000 0.000000 
1 1 1   18   19    1 o   45.712   12.342   0.1751   0.0928   0.0324   0.1140   0.4555   0.1598   33.100   13.523   73.668   14.007 -40.56796 19.46952 
1 1 1   18   19    2 o  183.857   7.7306   2.7268   0.2284   3.1217   0.3252   2.3424   0.3209  196.145   10.354  169.553   11.850 26.59129 15.73664 
1 1 1   18   19    3 o  319.931   4.8231   8.2385   0.2480   8.3308   0.3721   8.1647   0.3326  321.379   7.2051  318.270   6.5025 3.108215 9.705483 
1 1 1   18   19    4 o  399.664   5.9320   12.874   0.3810   13.035   0.4959   12.642   0.5953  401.740   7.6806  395.131   9.3746 6.608948 12.11917 
1 1 1   18   19    5 o  106.082   7.3055   0.9137   0.1238   1.0151   0.1863   0.8335   0.1657  111.248   10.544  100.743   10.381 10.50556 14.79689 
1 1 1   18   19    6 o  106.777   7.6456   0.9283   0.1303   0.9379   0.1881   0.9194   0.1807  106.554   11.150  105.576   10.805 0.9779739 15.52620 
1 1 1   18   19    7 o   61.075   11.908   0.3177   0.1127   0.3331   0.1591   0.3021   0.1596   61.758   15.931   58.897   16.303 2.860790 22.79439 
1 1 1   18   19    8 o   89.071   8.7630   0.6562   0.1238   0.8343   0.1762   0.4823   0.1740   99.712   11.187   74.113   15.125 25.59817 18.81224 
1 1 1   18   19    9 o   61.376   12.555   0.3298   0.1197   0.1527   0.1690   0.5078   0.1694   45.432   17.070   75.680   14.457 -30.24730 22.36965 
1 1 1   18   19   10 o   52.742   14.047   0.2529   0.1212   0.2577   0.1729   0.2483   0.1700   52.942   17.485   52.134   17.344 0.8081169 24.62785 
1 1 1   18   19   11 o   41.319   14.686   0.1453   0.1225   0.0604   0.1741   0.2288   0.1725   38.476   16.291   49.644   17.447 -11.16796 23.87090 
1 1 1   18   19   12 o   60.572   14.833   0.3601   0.1432   0.2751   0.2036   0.4435   0.2016   51.316   18.835   64.163   18.520 -12.84694 26.41490 
1 1 1   18   20    0 o  260.824   10.572   5.5422   0.4415   5.5422   0.4415   5.5422   0.4415  260.824   10.572  260.824   10.572 0.000000 0.000000 
1 1 1   18   20    1 o  253.088   6.1320   5.1614   0.2494   4.4942   0.4202   5.5242   0.3099  235.398   11.109  261.664   7.3690 -26.26678 13.33095 
1 1 1   18   20    2 o  270.781   5.8620   5.9080   0.2551   6.0589   0.3774   5.7810   0.3461  273.781   8.5771  267.522   8.0516 6.259003 11.76408 
1 1 1   18   20    3 o  166.874   4.9363   2.2425   0.1324   2.4156   0.1916   2.0846   0.1831  173.011   6.8929  160.698   7.0889 12.31279 9.887571 
1 1 1   18   20    4 o  241.754   5.4035   4.7110   0.2099   4.8025   0.2758   4.5850   0.3236  243.820   7.0392  237.949   8.4641 5.871597 11.00868 
1 1 1   18   20    5 o  135.199   6.0898   1.4761   0.1323   1.3486   0.1902   1.5956   0.1842  128.482   9.2755  140.043   8.2188 -11.56129 12.39287 
1 1 1   18   20    6 o   87.071   8.3284   0.6219   0.1151   0.7252   0.1573   0.5030   0.1689   93.514   10.660   76.667   14.229 16.84685 17.77980 
1 1 1   18   20    7 o   82.953   9.6963   0.5719   0.1268   0.4715   0.1804   0.6699   0.1783   73.289   15.786   88.835   12.862 -15.54677 20.36307 
1 1 1   18   20    8 o   71.290   11.017   0.4321   0.1221   0.5536   0.1667   0.2910   0.1795   79.925   13.454   57.139   17.716 22.78589 22.24544 
1 1 1   18   20    9 o   79.485   10.339   0.5365   0.1289   0.6165   0.1865   0.4634   0.1784   83.320   14.453   71.274   15.974 12.04562 21.54217 
1 1 1   18   20   10 o   94.347   9.5513   0.7537   0.1428   0.5781   0.2005   0.9348   0.2035   78.726   16.379  103.393   12.503 -24.66685 20.60540 
1 1 1   18   20   11 o   53.811   14.789   0.2747   0.1318   0.1886   0.1840   0.3655   0.1889   46.664   17.748   60.229   18.077 -13.56435 25.33357 
1 1 1   18   20   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   21    0 o   79.838   22.578   0.6415   0.2509   0.6415   0.2509   0.6415   0.2509   79.838   22.578   79.838   22.578 0.000000 0.000000 
1 1 1   18   21    1 o  210.596   7.7185   3.5839   0.2612   3.9952   0.3810   3.2193   0.3588  221.775   10.692  198.648   11.286 23.12697 15.54625 
1 1 1   18   21    2 o   40.507   13.062   0.1307   0.0967   0.0886   0.1335   0.1774   0.1404   39.371   15.080   47.483   15.763 -8.111874 21.81489 
1 1 1   18   21    3 o  172.294   6.9758   2.3986   0.1931   2.1043   0.2848   2.6491   0.2628  160.316   11.125  180.493   9.0890 -20.17688 14.36593 
1 1 1   18   21    4 o   72.940   8.2238   0.4367   0.0947   0.4830   0.1357   0.3927   0.1323   76.053   11.455   68.174   12.538 7.878822 16.98262 
1 1 1   18   21    5 o  159.708   5.7213   2.0606   0.1468   1.9349   0.2051   2.1929   0.2104  154.082   8.3121  164.339   7.9658 -10.25690 11.51279 
1 1 1   18   21    6 o   92.962   7.7736   0.7078   0.1151   0.5304   0.1582   0.9071   0.1676   78.966   12.914  104.692   10.090 -25.72637 16.38825 
1 1 1   18   21    7 f   68.674   11.102   0.4002   0.1183   0.4110   0.1696   0.3900   0.1653   68.061   15.805   66.290   15.746 1.771339 22.31029 
1 1 1   18   21    8 o   40.602   14.622   0.1256   0.1218   0.3727   0.1693  -0.1401   0.1755   64.102   16.375   30.798   14.378 33.30318 21.79161 
1 1 1   18   21    9 o   71.485   11.169   0.4403   0.1241   0.4910   0.1785   0.3927   0.1727   73.452   15.603   65.159   16.480 8.293007 22.69425 
1 1 1   18   21   10 o   32.453   13.610   0.0339   0.1196  -0.0249   0.1653   0.0987   0.1734   33.755   15.046   41.103   16.723 -7.348690 22.49483 
1 1 1   18   21   11 o   61.367   14.361   0.3582   0.1391   0.3402   0.1951   0.3768   0.1984   57.310   18.557   60.116   18.622 -2.805550 26.28968 
1 1 1   18   22    0 o   25.929   17.909  -0.1733   0.2516  -0.1733   0.2516  -0.1733   0.2516   25.929   17.909   25.929   17.909 0.000000 0.000000 
1 1 1   18   22    1 o  278.817   7.6261   6.2899   0.3417   6.2984   0.4877   6.2817   0.4789  277.996   10.917  277.692   10.731 0.3035889 15.30796 
1 1 1   18   22    2 o  149.323   6.1973   1.8004   0.1487   1.8138   0.2119   1.7875   0.2088  149.236   8.8748  148.161   8.8082 1.074417 12.50387 
1 1 1   18   22    3 o   53.442   14.303   0.2444   0.1253   0.3282   0.1722   0.1503   0.1825   61.657   16.887   47.565   17.763 14.09171 24.50906 
1 1 1   18   22    4 o   83.253   7.2084   0.5658   0.0955   0.4491   0.1349   0.6831   0.1352   73.035   11.901   91.080   9.3717 -18.04554 15.14809 
1 1 1   18   22    5 o  185.544   6.4595   2.7891   0.1926   2.9634   0.2646   2.5926   0.2809  190.638   8.6371  177.656   9.8775 12.98186 13.12117 
1 1 1   18   22    6 o   94.787   7.6513   0.7367   0.1156   0.6746   0.1647   0.7968   0.1621   89.464   11.742   97.774   10.482 -8.309402 15.74005 
1 1 1   18   22    7 o  108.370   7.9819   0.9662   0.1380   1.0339   0.1995   0.9041   0.1912  110.834   11.360  103.427   11.709 7.406776 16.31430 
1 1 1   18   22    8 o   63.190   12.526   0.3488   0.1227   0.5333   0.1848   0.2032   0.1641   77.167   15.438   49.137   17.032 28.03020 22.98775 
1 1 1   18   22    9 o   72.244   12.015   0.4550   0.1346   0.4828   0.1970   0.4306   0.1843   71.775   17.284   67.888   16.948 3.887711 24.20696 
1 1 1   18   22   10 o   59.683   13.679   0.3271   0.1284   0.3640   0.1829   0.2913   0.1803   60.951   17.653   54.911   17.844 6.040234 25.10022 
1 1 1   18   23    0 o  117.057   15.416   1.1995   0.2760   1.1995   0.2760   1.1995   0.2760  117.057   15.416  117.057   15.416 0.000000 0.000000 
1 1 1   18   23    1 o   45.199   17.162   0.1276   0.1719   0.0805   0.2373   0.1796   0.2493   47.370   19.452   53.598   20.593 -6.228107 28.32750 
1 1 1   18   23    2 o  134.135   6.5846   1.4555   0.1419   1.6094   0.1992   1.2968   0.2022  140.396   8.8763  125.658   10.101 14.73817 13.44692 
1 1 1   18   23    3 o  177.435   6.7761   2.5497   0.1932   2.5086   0.2537   2.6065   0.2982  175.241   9.0379  178.145   10.463 -2.904297 13.82568 
1 1 1   18   23    4 f  114.990   6.1497   1.0733   0.1132   0.9256   0.1599   1.2217   0.1603  105.998   9.4896  122.237   8.2094 -16.23882 12.54780 
1 1 1   18   23    5 o   65.288   10.763   0.3600   0.1090   0.5988   0.1513   0.1023   0.1571   84.381   11.453   41.804   16.268 42.57680 19.89548 
1 1 1   18   23    6 o   51.020   12.111   0.2256   0.0978   0.1412   0.1392   0.3079   0.1375   43.347   15.624   59.134   14.566 -15.78645 21.36099 
1 1 1   18   23    7 o   60.362   12.121   0.3158   0.1135   0.2218   0.1684   0.3940   0.1536   51.095   17.267   66.652   14.732 -15.55709 22.69725 
1 1 1   18   23    8 o   93.474   8.9436   0.7288   0.1327   0.7908   0.1872   0.6661   0.1882   95.834   12.446   87.126   13.909 8.707527 18.66464 
1 1 1   18   23    9 o   25.826   12.073  -0.1017   0.1244  -0.3132   0.1752   0.1134   0.1767   25.430   12.482   42.502   17.027 -17.07198 21.11193 
1 1 1   18   24    0 o   82.858   21.236   0.6908   0.2444   0.6908   0.2444   0.6908   0.2444   82.858   21.236   82.858   21.236 0.000000 0.000000 
1 1 1   18   24    1 o   64.368   16.222   0.3612   0.1677   0.7278   0.2429   0.0270   0.2319   91.575   17.135   44.067   18.737 47.50794 25.39057 
1 1 1   18   24    2 o  129.832   9.7543   1.3854   0.2020   1.4010   0.2837   1.3693   0.2877  129.116   13.894  127.472   14.292 1.644196 19.93198 
1 1 1   18   24    3 o  168.459   6.2516   2.2979   0.1692   2.6198   0.2418   1.9887   0.2370  179.317   8.3906  155.654   9.5192 23.66350 12.68922 
1 1 1   18   24    4 f   51.324   12.349   0.2271   0.1006   0.2787   0.1112  -0.0061   0.2365   56.880   12.504   42.607   18.524 14.27261 22.34936 
1 1 1   18   24    5 o   83.441   7.6099   0.5719   0.1009   0.6911   0.1442   0.4575   0.1413   91.110   10.014   73.159   12.465 17.95146 15.98876 
1 1 1   18   24    6 o   40.026   13.770   0.1265   0.1072   0.1510   0.1574   0.1053   0.1463   45.145   16.565   40.898   15.759 4.247223 22.86353 
1 1 1   18   24    7 o   50.546   13.092   0.2247   0.1072   0.0059   0.1468   0.4748   0.1569   34.208   14.732   73.620   13.771 -39.41285 20.16599 
1 1 1   18   24    8 o   48.802   14.370   0.2125   0.1203   0.0829   0.1682   0.3483   0.1721   40.382   16.455   61.274   16.920 -20.89177 23.60164 
1 1 1   18   24    9 o   59.974   27.201   0.2026   0.5673   0.2026   0.5673   0.0000   0.0000   59.974   27.201  ?   ?  0.000000 27.20129 
1 1 1   18   25    0 o  279.983   10.365   6.5019   0.4649   6.5019   0.4649   6.5019   0.4649  279.983   10.365  279.983   10.365 0.000000 0.000000 
1 1 1   18   25    1 o   98.134   12.103   0.8068   0.1868   0.9186   0.2679   0.7010   0.2606  103.025   16.760   88.930   18.822 14.09553 25.20267 
1 1 1   18   25    2 o   80.384   14.163   0.5543   0.1763   0.5910   0.2496   0.5177   0.2490   81.232   19.390   75.837   20.104 5.395012 27.93062 
1 1 1   18   25    3 o  183.497   6.2093   2.7280   0.1831   3.1035   0.2606   2.3622   0.2573  195.079   8.3142  169.572   9.4791 25.50713 12.60870 
1 1 1   18   25    4 o   85.272   10.915   0.6094   0.1461   0.7166   0.1825   0.4180   0.2439   91.950   12.690   68.092   20.564 23.85825 24.16418 
1 1 1   18   25    5 o   54.489   10.900   0.2539   0.0921   0.2609   0.1289   0.2466   0.1317   54.550   14.465   53.086   14.854 1.463608 20.73341 
1 1 1   18   25    6 o   83.389   9.6872   0.5813   0.1274   0.5131   0.1844   0.6436   0.1762   76.024   15.617   86.502   13.084 -10.47803 20.37374 
1 1 1   18   25    7 o   45.248   14.045   0.1777   0.1128   0.0531   0.1554   0.3165   0.1641   37.705   15.635   58.917   16.612 -21.21187 22.81267 
1 1 1   18   25    8 o   59.898   29.129  -0.4295   0.8917  -0.4295   0.8917   0.0000   0.0000   59.898   29.129  ?   ?  0.000000 29.12895 
1 1 1   18   26    0 o  111.997   16.683   1.1451   0.2806   1.1451   0.2806   1.1451   0.2806  111.997   16.683  111.997   16.683 0.000000 0.000000 
1 1 1   18   26    1 o   83.299   13.914   0.5934   0.1797   0.5922   0.2560   0.5946   0.2523   81.124   19.809   81.385   19.536 -0.2612305 27.82181 
1 1 1   18   26    2 o   52.453   17.352   0.2288   0.1702   0.0678   0.2304   0.4224   0.2526   45.615   18.988   68.719   20.964 -23.10405 28.28450 
1 1 1   18   26    3 o  105.804   7.6502   0.9159   0.1292   1.0788   0.1856   0.7628   0.1800  114.103   10.231   95.209   12.030 18.89410 15.79205 
1 1 1   18   26    4 o  110.666   8.7105   1.0083   0.1537   0.9698   0.2174   1.0468   0.2172  107.004   12.903  111.462   12.333 -4.457123 17.84917 
1 1 1   18   26    5 o   86.966   7.5920   0.6220   0.1050   0.6322   0.1478   0.6115   0.1493   86.676   10.850   85.107   11.186 1.568802 15.58392 
1 1 1   18   26    6 o   69.436   10.546   0.4097   0.1140   0.4084   0.1578   0.4112   0.1648   67.673   14.916   67.689   15.483 -0.1604462E-01 21.49876 
1 1 1   18   26    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   27    0 o  132.471   15.461   1.5698   0.3174   1.5698   0.3174   1.5698   0.3174  132.471   15.461  132.471   15.461 0.000000 0.000000 
1 1 1   18   27    1 o   70.127   16.750   0.4349   0.1862   0.3060   0.2528   0.5877   0.2752   60.655   21.131   80.217   21.077 -19.56184 29.84537 
1 1 1   18   27    2 f  182.257   9.8267   2.7356   0.2867   2.4576   0.4131   2.9941   0.3984  169.804   15.302  188.884   13.207 -19.07970 20.21373 
1 1 1   18   27    3 o   76.799   9.7778   0.4923   0.1179   0.5986   0.1696   0.3928   0.1641   83.705   13.033   66.714   15.588 16.99107 20.31861 
1 1 1   18   27    4 o   59.822   13.258   0.3122   0.1241   0.2028   0.1692   0.4394   0.1825   49.841   17.295   70.092   16.481 -20.25108 23.89010 
1 1 1   18   27    5 o   43.229   14.470   0.1546   0.1183   0.2406   0.2007   0.1088   0.1464   53.466   18.816   40.967   15.769 12.49926 24.55038 
1 1 1   18   28    0 o   45.612   25.112   0.3170   0.2666   0.3170   0.2666   0.3170   0.2666   45.612   25.112   45.612   25.112 0.000000 0.000000 
1 1 1   18   28    1 o  152.172   10.557   1.9205   0.2566   1.6966   0.3538   2.1687   0.3725  140.191   15.991  159.491   14.701 -19.30009 21.72205 
1 1 1   18   28    2 o   52.257   18.638   0.2180   0.1975   0.0640   0.2778   0.3755   0.2809   48.392   20.538   65.175   22.299 -16.78265 30.31574 
1 1 1   18   28    3 o  113.557   18.346   1.1557   0.3234   0.5600   0.5903   1.4110   0.3865   78.558   31.238  124.559   19.986 -46.00081 37.08397 
1 1 1   19    1    0 o  392.846   5.3884   12.410   0.3400   12.410   0.3400   12.410   0.3400  392.846   5.3884  392.846   5.3884 0.000000 0.000000 
1 1 1   19    1    1 o  610.571   4.0294   29.961   0.3954   30.213   0.5616   29.713   0.5567  613.069   5.7005  607.968   5.6977 5.100647 8.059712 
1 1 1   19    1    2 o  268.465   4.3087   5.7926   0.1859   5.7284   0.2555   5.8647   0.2710  266.943   5.9550  270.093   6.2437 -3.150299 8.628217 
1 1 1   19    1    3 o  315.370   3.9305   7.9931   0.1992   7.8482   0.2787   8.1444   0.2848  312.464   5.5511  318.304   5.5672 -5.840118 7.861841 
1 1 1   19    1    4 o  342.957   4.1726   9.4531   0.2300   9.3795   0.3283   9.5239   0.3222  341.573   5.9815  344.198   5.8250 -2.625031 8.349184 
1 1 1   19    1    5 o  465.413   4.3459   17.410   0.3250   17.501   0.4463   17.306   0.4743  466.577   5.9526  463.947   6.3616 2.629883 8.712316 
1 1 1   19    1    6 o  258.023   5.2837   5.3520   0.2191   5.9086   0.3437   4.9711   0.2843  271.025   7.8920  248.622   7.1163 22.40277 10.62662 
1 1 1   19    1    7 o  407.607   4.3577   13.355   0.2854   13.553   0.3956   13.140   0.4123  410.547   5.9961  404.214   6.3468 6.333832 8.731298 
1 1 1   19    1    8 f   67.705   8.9322   0.3755   0.0948   0.2662   0.1303   0.4986   0.1382   56.327   14.352   77.820   11.392 -21.49302 18.32340 
1 1 1   19    1    9 o  171.520   5.8096   2.3668   0.1601   2.2103   0.2187   2.5478   0.2351  165.645   8.2156  177.841   8.2269 -12.19659 11.62667 
1 1 1   19    1   10 o   86.960   9.4048   0.6177   0.1293   0.7312   0.1822   0.5026   0.1836   94.201   12.335   77.258   15.328 16.94338 19.67441 
1 1 1   19    1   11 f   96.206   8.8328   0.7554   0.1350   0.6180   0.1821   0.9234   0.2013   85.936   13.639  105.813   12.055 -19.87649 18.20254 
1 1 1   19    1   12 o   81.740   10.649   0.5556   0.1366   0.5042   0.1936   0.6064   0.1926   76.224   16.303   84.260   14.763 -8.036003 21.99350 
1 1 1   19    1   13 o   85.468   10.859   0.6157   0.1458   0.6599   0.2020   0.5676   0.2106   86.802   15.025   79.498   16.999 7.303787 22.68689 
1 1 1   19    1   14 o   47.687   15.459   0.2081   0.1354   0.2357   0.1803   0.1725   0.2048   50.632   17.835   47.063   18.500 3.569550 25.69685 
1 1 1   19    1   15 o   38.255   14.673   0.1302   0.1265   0.2908   0.1802  -0.0258   0.1776   51.001   17.835   32.653   14.965 18.34770 23.28193 
1 1 1   19    1   16 o   48.371   15.537   0.2868   0.1370   0.2583   0.1941   0.3151   0.1933   43.088   17.632   46.580   18.066 -3.491581 25.24388 
1 1 1   19    1   17 o   34.107   14.970   0.1620   0.1577   0.4724   0.2314  -0.1071   0.2155   45.652   19.019   27.239   13.460 18.41281 23.29987 
1 1 1   19    2    0 o   28.158   15.005   0.0915   0.0922   0.0915   0.0922   0.0915   0.0922   28.158   15.005   28.158   15.005 0.000000 0.000000 
1 1 1   19    2    1 o  555.884   3.8598   24.833   0.3448   24.660   0.4866   25.009   0.4886  553.878   5.4672  557.788   5.4511 -3.909546 7.720449 
1 1 1   19    2    2 o  854.280   4.0232   58.651   0.5523   59.019   0.7830   58.287   0.7791  856.858   5.6868  851.533   5.6938 5.325134 8.047244 
1 1 1   19    2    3 f  232.146   4.1262   4.3312   0.1539   4.2943   0.2160   4.3693   0.2194  231.127   5.8149  233.138   5.8574 -2.010590 8.253578 
1 1 1   19    2    4 o  251.799   4.7625   5.0961   0.1927   4.9886   0.2712   5.2057   0.2739  249.089   6.7746  254.451   6.6986 -5.362228 9.527126 
1 1 1   19    2    5 o  974.404   4.7091   76.316   0.7374   76.574   1.0368   76.051   1.0489  975.883   6.6114  972.537   6.7115 3.345825 9.421010 
1 1 1   19    2    6 o  596.557   4.7566   28.607   0.4560   28.726   0.6259   28.472   0.6658  597.691   6.5160  595.006   6.9628 2.685242 9.536192 
1 1 1   19    2    7 o  504.696   4.4593   20.475   0.3617   20.458   0.5119   20.493   0.5110  504.366   6.3161  504.799   6.2997 -0.4326172 8.920694 
1 1 1   19    2    8 o   88.338   7.9621   0.6332   0.1118   0.7048   0.1543   0.5542   0.1622   92.922   10.521   81.900   12.739 11.02134 16.52202 
1 1 1   19    2    9 o  431.265   4.8907   14.959   0.3389   14.804   0.4690   15.128   0.4904  428.831   6.8063  433.474   7.0394 -4.643799 9.791791 
1 1 1   19    2   10 o  139.192   8.4055   1.5692   0.1871   1.6971   0.2609   1.4338   0.2685  144.319   11.343  132.311   12.788 12.00771 17.09357 
1 1 1   19    2   11 o  212.468   6.5020   3.6433   0.2220   3.7188   0.3193   3.5727   0.3088  214.166   9.2787  209.943   9.1541 4.222397 13.03426 
1 1 1   19    2   12 o  170.624   6.7176   2.3580   0.1842   2.3316   0.2583   2.3854   0.2627  168.714   9.5677  170.639   9.6190 -1.925232 13.56713 
1 1 1   19    2   13 o  132.079   7.9660   1.4347   0.1683   1.3355   0.2324   1.5440   0.2440  125.790   11.631  135.490   11.308 -9.699760 16.22166 
1 1 1   19    2   14 f   42.396   15.111   0.1545   0.1298  -0.0269   0.1751   0.3758   0.1935   34.225   15.353   61.312   18.266 -27.08767 23.86177 
1 1 1   19    2   15 o   70.396   12.730   0.4777   0.1387   0.5512   0.1974   0.4060   0.1950   70.493   17.504   58.763   18.501 11.73003 25.46929 
1 1 1   19    2   16 o   75.374   12.245   0.5847   0.1432   0.4394   0.1948   0.7556   0.2113   54.900   18.570   77.536   17.386 -22.63526 25.43880 
1 1 1   19    2   17 o   31.608   14.186   0.1172   0.1497   0.1261   0.2110   0.1081   0.2124   32.382   15.318   31.874   15.163 0.5074043 21.55356 
1 1 1   19    3    0 o  258.996   5.7379   5.3992   0.2385   5.3992   0.2385   5.3992   0.2385  258.996   5.7379  258.996   5.7379 0.000000 0.000000 
1 1 1   19    3    1 o  594.401   3.9023   28.394   0.3727   27.717   0.5221   29.098   0.5323  587.209   5.5327  601.668   5.5058 -14.45941 7.805447 
1 1 1   19    3    2 o  159.525   4.7614   2.0454   0.1221   1.9204   0.1720   2.1722   0.1733  154.550   6.9250  164.374   6.5593 -9.823593 9.538332 
1 1 1   19    3    3 o  411.804   4.2384   13.629   0.2805   13.487   0.3936   13.776   0.3997  409.595   5.9805  413.968   6.0091 -4.373169 8.477947 
1 1 1   19    3    4 o  315.278   4.2999   7.9889   0.2179   8.2238   0.3097   7.7588   0.3065  319.838   6.0253  310.659   6.1399 9.178375 8.602510 
1 1 1   19    3    5 o  218.188   5.1414   3.8268   0.1803   4.0113   0.2542   3.6400   0.2557  223.343   7.0821  212.746   7.4794 10.59738 10.30037 
1 1 1   19    3    6 o  181.696   4.8744   2.6538   0.1423   2.5379   0.1935   2.7903   0.2100  177.648   6.7791  186.264   7.0170 -8.616776 9.756747 
1 1 1   19    3    7 o  528.804   4.2868   22.478   0.3643   22.668   0.5134   22.285   0.5169  530.922   6.0177  526.417   6.1108 4.505310 8.576384 
1 1 1   19    3    8 o  387.811   4.7381   12.093   0.2953   11.471   0.4279   12.658   0.4080  377.548   7.0529  396.659   6.4005 -19.11154 9.524185 
1 1 1   19    3    9 o  223.350   5.5796   4.0137   0.2003   4.0358   0.2775   3.9897   0.2893  223.825   7.7152  222.514   8.0903 1.310608 11.17933 
1 1 1   19    3   10 o  239.074   5.9775   4.6038   0.2296   4.7628   0.3206   4.4362   0.3291  242.904   8.2145  234.357   8.7373 8.546814 11.99247 
1 1 1   19    3   11 o  103.277   9.1711   0.8719   0.1506   1.0450   0.2142   0.7025   0.2119  112.505   12.033   91.237   14.970 21.26796 19.20661 
1 1 1   19    3   12 o   91.819   9.8735   0.6977   0.1434   0.7119   0.2061   0.6843   0.1997   91.288   14.535   89.524   14.364 1.763664 20.43514 
1 1 1   19    3   13 o   84.018   10.187   0.5951   0.1347   0.3885   0.1848   0.8296   0.1969   65.037   17.357   98.194   12.779 -33.15694 21.55411 
1 1 1   19    3   14 o   74.891   12.147   0.5031   0.1412   0.5599   0.2033   0.4501   0.1962   75.414   17.159   66.837   17.909 8.577133 24.80234 
1 1 1   19    3   15 o   83.384   11.478   0.6523   0.1497   0.5082   0.2024   0.8263   0.2225   65.708   18.426   88.042   16.326 -22.33387 24.61777 
1 1 1   19    3   16 o   31.159   13.655   0.0656   0.1308   0.1098   0.1859   0.0223   0.1840   35.215   15.806   31.750   14.788 3.465614 21.64536 
1 1 1   19    3   17 o   34.408   15.178   0.1855   0.1639   0.2105   0.2451   0.1653   0.2205   34.161   16.261   33.071   15.650 1.089863 22.56845 
1 1 1   19    4    0 f  467.570   5.9287   17.580   0.4453   17.580   0.4453   17.580   0.4453  467.570   5.9287  467.570   5.9287 0.000000 0.000000 
1 1 1   19    4    1 o  437.922   4.2084   15.413   0.2962   15.235   0.4180   15.591   0.4196  435.345   5.9752  440.404   5.9295 -5.059662 8.417912 
1 1 1   19    4    2 o  263.083   4.1829   5.5625   0.1768   5.5775   0.2445   5.5460   0.2561  263.409   5.7759  262.661   6.0673 0.7487183 8.376892 
1 1 1   19    4    3 o  480.982   3.9835   18.592   0.3079   18.382   0.4325   18.808   0.4384  478.202   5.6286  483.715   5.6396 -5.513580 7.967796 
1 1 1   19    4    4 o  539.554   4.7218   23.399   0.4094   23.529   0.5570   23.246   0.6038  540.977   6.4074  537.682   6.9876 3.295288 9.480580 
1 1 1   19    4    5 o  469.311   4.8299   17.704   0.3643   18.295   0.5139   17.108   0.5164  476.985   6.7047  461.246   6.9666 15.73868 9.668854 
1 1 1   19    4    6 o  503.838   4.4216   20.405   0.3580   20.287   0.5044   20.525   0.5082  502.279   6.2490  505.219   6.2596 -2.939850 8.844939 
1 1 1   19    4    7 o  516.041   4.3214   21.407   0.3584   21.714   0.5072   21.100   0.5064  519.617   6.0739  512.210   6.1526 7.406738 8.645618 
1 1 1   19    4    8 o   64.802   10.908   0.3479   0.1096   0.3579   0.1517   0.3370   0.1584   65.226   14.807   63.269   15.667 1.956696 21.55685 
1 1 1   19    4    9 o  240.100   5.5125   4.6387   0.2127   4.8598   0.3117   4.4460   0.2910  245.567   7.8978  234.896   7.7086 10.67062 11.03620 
1 1 1   19    4   10 o  149.068   6.6487   1.7915   0.1593   1.7700   0.2214   1.8147   0.2293  147.629   9.3806  149.453   9.5982 -1.823563 13.42096 
1 1 1   19    4   11 o   80.860   10.175   0.5403   0.1293   0.4320   0.1792   0.6579   0.1867   70.833   16.106   88.513   13.561 -17.67987 21.05417 
1 1 1   19    4   12 o  132.116   7.5226   1.4237   0.1591   1.4644   0.2267   1.3844   0.2232  132.996   10.699  129.236   10.847 3.760193 15.23531 
1 1 1   19    4   13 o   48.033   14.933   0.2033   0.1275   0.0785   0.1735   0.3495   0.1879   40.658   16.657   61.335   17.930 -20.67747 24.47320 
1 1 1   19    4   14 o   63.629   14.421   0.3848   0.1440   0.4717   0.2046   0.2994   0.2028   67.510   18.372   54.114   18.923 13.39683 26.37467 
1 1 1   19    4   15 o   78.655   13.223   0.6124   0.1612   0.6484   0.2367   0.5813   0.2201   71.990   19.832   68.853   19.181 3.136841 27.59019 
1 1 1   19    4   16 o   46.390   15.557   0.2715   0.1367   0.3300   0.1917   0.2109   0.1950   46.846   18.043   39.864   17.070 6.981350 24.83783 
1 1 1   19    4   17 o   32.800   14.911   0.1650   0.1717   0.2593   0.2497   0.0804   0.2365   34.683   16.481   30.487   14.865 4.195484 22.19454 
1 1 1   19    5    0 o  300.284   5.7164   7.2551   0.2756   7.2551   0.2756   7.2551   0.2756  300.284   5.7164  300.284   5.7164 0.000000 0.000000 
1 1 1   19    5    1 o  168.307   4.5022   2.2767   0.1218   2.3052   0.1740   2.2492   0.1704  169.337   6.3956  167.269   6.3406 2.068298 9.005929 
1 1 1   19    5    2 o  145.918   4.7617   1.7113   0.1117   1.7489   0.1584   1.6741   0.1575  147.491   6.6811  144.302   6.7903 3.189240 9.526001 
1 1 1   19    5    3 o  255.921   4.7533   5.2642   0.1955   5.1157   0.2722   5.4223   0.2809  252.247   6.7153  259.694   6.7312 -7.446869 9.508121 
1 1 1   19    5    4 f  715.509   4.4208   41.147   0.5083   39.840   0.7144   42.488   0.7234  703.937   6.3154  726.967   6.1923 -23.02991 8.844693 
1 1 1   19    5    5 o  166.925   4.9110   2.2398   0.1317   2.1661   0.1828   2.3195   0.1900  164.121   6.9303  169.832   6.9632 -5.711655 9.824212 
1 1 1   19    5    6 o  103.764   6.2933   0.8690   0.1044   0.7465   0.1421   1.0131   0.1541   95.847   9.3433  111.867   8.6365 -16.01979 12.72344 
1 1 1   19    5    7 o   67.899   9.6510   0.3787   0.1023   0.3481   0.1403   0.4136   0.1496   64.421   13.957   70.376   13.720 -5.955902 19.57188 
1 1 1   19    5    8 o  336.195   4.7550   9.0891   0.2569   9.1880   0.3626   8.9893   0.3640  337.886   6.6776  334.205   6.7781 3.681213 9.514859 
1 1 1   19    5    9 o  430.279   5.6758   14.901   0.3925   15.089   0.5664   14.728   0.5443  432.585   8.1479  427.421   7.9241 5.163605 11.36571 
1 1 1   19    5   10 o  171.379   6.9497   2.3697   0.1914   2.1920   0.2466   2.6389   0.3036  164.292   9.3789  180.072   10.536 -15.78033 14.10586 
1 1 1   19    5   11 o  160.498   6.7615   2.0830   0.1744   2.2361   0.2485   1.9343   0.2448  165.552   9.3778  153.788   9.9603 11.76414 13.68025 
1 1 1   19    5   12 o   77.401   11.030   0.5041   0.1333   0.5448   0.1885   0.4633   0.1886   79.000   15.398   72.330   16.582 6.670273 22.62863 
1 1 1   19    5   13 o   70.174   12.486   0.4321   0.1356   0.4773   0.1917   0.3868   0.1920   71.585   16.930   63.973   17.944 7.611404 24.67025 
1 1 1   19    5   14 o   25.365   11.934  -0.0995   0.1249   0.1284   0.1887  -0.2773   0.1666   42.125   17.327   24.707   12.136 17.41848 21.15413 
1 1 1   19    5   15 o   48.171   15.379   0.2560   0.1343   0.3958   0.1921   0.1221   0.1880   56.351   18.423   38.598   16.648 17.75286 24.83061 
1 1 1   19    5   16 o   69.445   14.754   0.5550   0.1596   0.7359   0.2265   0.3766   0.2249   71.800   19.238   47.268   19.113 24.53212 27.11788 
1 1 1   19    5   17 o   33.941   16.647   0.3169   0.3099  -0.3511   0.5028   0.7260   0.3935   28.798   14.809   38.250   18.761 -9.452345 23.90105 
1 1 1   19    6    0 o  207.498   6.1978   3.4699   0.2062   3.4699   0.2062   3.4699   0.2062  207.498   6.1978  207.498   6.1978 0.000000 0.000000 
1 1 1   19    6    1 o  151.388   4.7993   1.8420   0.1168   1.7371   0.1637   1.9505   0.1665  146.990   6.9322  155.760   6.6530 -8.770676 9.608169 
1 1 1   19    6    2 f  458.516   4.5211   16.897   0.3331   16.418   0.4642   17.406   0.4784  451.911   6.3914  465.299   6.3981 -13.38739 9.043540 
1 1 1   19    6    3 o  170.502   5.0186   2.3367   0.1375   2.5243   0.1963   2.1558   0.1927  177.187   6.8937  163.737   7.3231 13.44922 10.05737 
1 1 1   19    6    4 o  506.266   4.2843   20.600   0.3486   21.066   0.4925   20.133   0.4934  511.887   5.9874  500.411   6.1350 11.47638 8.572484 
1 1 1   19    6    5 o  675.513   4.5285   36.679   0.4916   36.426   0.6704   36.973   0.7230  673.066   6.1982  678.070   6.6352 -5.004211 9.079850 
1 1 1   19    6    6 o  423.745   4.3192   14.434   0.2941   14.244   0.4112   14.633   0.4209  420.859   6.0799  426.565   6.1397 -5.706024 8.640655 
1 1 1   19    6    7 o  517.494   4.4375   21.530   0.3690   21.640   0.5204   21.418   0.5233  518.673   6.2438  516.000   6.3114 2.673523 8.878015 
1 1 1   19    6    8 o  156.915   6.5003   1.9817   0.1639   1.8417   0.2251   2.1399   0.2392  150.849   9.3307  162.663   9.1876 -11.81369 13.09480 
1 1 1   19    6    9 o  410.768   5.7010   13.584   0.3763   14.159   0.5306   13.002   0.5338  419.000   7.8803  401.433   8.2749 17.56662 11.42683 
1 1 1   19    6   10 f  151.368   8.6445   1.8601   0.2094   2.1243   0.3129   1.6456   0.2818  161.019   12.181  141.524   12.522 19.49525 17.46922 
1 1 1   19    6   11 o  207.576   6.2669   3.4831   0.2090   3.4644   0.2951   3.5020   0.2962  206.387   8.8968  207.506   8.8827 -1.119553 12.57202 
1 1 1   19    6   12 o   99.145   9.2206   0.8139   0.1452   0.8713   0.1999   0.7498   0.2113  101.391   12.535   93.095   14.607 8.295486 19.24863 
1 1 1   19    6   13 o   66.231   13.804   0.3958   0.1422   0.4831   0.2022   0.3105   0.1999   71.096   17.753   57.221   18.798 13.87544 25.85593 
1 1 1   19    6   14 o   47.782   15.359   0.2257   0.1338   0.2608   0.1943   0.1941   0.1846   50.213   18.408   45.569   17.659 4.643734 25.50883 
1 1 1   19    6   15 o   52.027   15.321   0.3005   0.1367   0.3134   0.1912   0.2869   0.1956   49.773   18.258   47.807   18.269 1.965244 25.82813 
1 1 1   19    6   16 o   44.924   15.965   0.2683   0.1448   0.3420   0.2082   0.1992   0.2016   45.832   18.438   38.685   16.954 7.147163 25.04808 
1 1 1   19    7    0 o  307.110   6.9414   7.5935   0.3422   7.5935   0.3422   7.5935   0.3422  307.110   6.9414  307.110   6.9414 0.000000 0.000000 
1 1 1   19    7    1 o  456.251   4.7822   16.731   0.3506   16.514   0.4932   16.953   0.4986  453.206   6.7719  459.200   6.7564 -5.993744 9.565984 
1 1 1   19    7    2 o  261.088   4.4715   5.4787   0.1876   5.3431   0.2624   5.6206   0.2683  257.799   6.3343  264.409   6.3150 -6.609711 8.944401 
1 1 1   19    7    3 o  693.706   4.2920   38.677   0.4785   38.817   0.6751   38.537   0.6782  694.858   6.0458  692.344   6.0958 2.513550 8.585544 
1 1 1   19    7    4 o  271.052   4.5621   5.9053   0.1987   5.8336   0.2771   5.9811   0.2851  269.356   6.4023  272.737   6.5047 -3.380493 9.126956 
1 1 1   19    7    5 o  601.997   4.2268   29.129   0.4089   29.312   0.5770   28.944   0.5796  603.784   5.9466  599.973   6.0114 3.811768 8.455667 
1 1 1   19    7    6 o  379.105   4.9839   11.555   0.3036   11.456   0.4252   11.657   0.4337  377.371   7.0122  380.666   7.0893 -3.294739 9.971354 
1 1 1   19    7    7 o   87.469   8.8739   0.6226   0.1230   0.4757   0.1683   0.7911   0.1802   75.459   14.404   98.334   11.631 -22.87519 18.51354 
1 1 1   19    7    8 o  295.537   5.2783   7.0267   0.2507   6.6628   0.3517   7.4023   0.3573  287.588   7.6111  303.156   7.3352 -15.56799 10.57045 
1 1 1   19    7    9 o  368.154   5.2546   10.911   0.3109   11.291   0.4382   10.526   0.4411  374.179   7.2870  361.231   7.5992 12.94772 10.52845 
1 1 1   19    7   10 o   31.872   13.727  -0.0086   0.1274  -0.0213   0.1744   0.0060   0.1867   36.652   15.921   39.339   16.771 -2.686630 23.12451 
1 1 1   19    7   11 o   77.831   10.752   0.5052   0.1309   0.4273   0.1833   0.5862   0.1869   69.967   16.560   82.815   14.580 -12.84865 22.06388 
1 1 1   19    7   12 o   63.519   13.046   0.3514   0.1287   0.3485   0.1761   0.3549   0.1885   62.148   17.101   62.586   17.864 -0.4375114 24.72925 
1 1 1   19    7   13 o   64.031   13.021   0.3694   0.1294   0.4207   0.1851   0.3203   0.1810   66.068   17.250   57.622   17.775 8.445744 24.76912 
1 1 1   19    7   14 o   32.926   13.994   0.0473   0.1293   0.2493   0.1855  -0.1435   0.1803   48.836   17.972   29.250   13.929 19.58571 22.73785 
1 1 1   19    7   15 o   74.139   12.546   0.5457   0.1441   0.3610   0.2057   0.7239   0.2021   51.957   18.953   80.822   16.124 -28.86464 24.88366 
1 1 1   19    7   16 o   51.857   15.962   0.3532   0.1461   0.3394   0.2084   0.3666   0.2048   44.987   18.322   46.809   18.465 -1.821407 26.01275 
1 1 1   19    8    0 o  1237.75   6.6535  123.165   1.3233  123.165   1.3233  123.165   1.3233  1237.75   6.6535  1237.75   6.6535 0.000000 0.000000 
1 1 1   19    8    1 o  379.812   4.3751   11.594   0.2670   11.491   0.3753   11.700   0.3800  378.071   6.1777  381.484   6.1986 -3.412445 8.751389 
1 1 1   19    8    2 o  136.381   5.3639   1.4951   0.1176   1.5927   0.1665   1.3981   0.1660  140.540   7.3977  131.612   7.8859 8.927643 10.81263 
1 1 1   19    8    3 o  178.926   4.9469   2.5734   0.1422   2.4889   0.1981   2.6633   0.2044  175.931   7.0059  181.988   6.9888 -6.057373 9.895705 
1 1 1   19    8    4 o   62.242   9.0108   0.3182   0.0875   0.4178   0.1215   0.2107   0.1262   71.208   10.966   50.608   14.666 20.59958 18.31220 
1 1 1   19    8    5 o  830.966   4.5741   55.507   0.6108   55.278   0.8561   55.743   0.8718  829.074   6.4256  832.540   6.5159 -3.466614 9.151244 
1 1 1   19    8    6 o  230.285   5.7067   4.2647   0.2112   3.9667   0.2954   4.5764   0.3021  221.986   8.2800  238.456   7.8827 -16.46974 11.43218 
1 1 1   19    8    7 o  408.211   5.2446   13.402   0.3440   13.081   0.4899   13.715   0.4833  403.070   7.5635  412.760   7.2856 -9.690552 10.50175 
1 1 1   19    8    8 o  271.579   5.7230   5.9362   0.2498   5.5943   0.3379   6.3481   0.3709  263.432   7.9815  280.591   8.2249 -17.15906 11.46092 
1 1 1   19    8    9 o  141.980   8.1739   1.6335   0.1857   1.9427   0.2732   1.3679   0.2532  154.366   11.087  129.140   12.352 25.22621 16.59771 
1 1 1   19    8   10 o   31.003   13.362  -0.0085   0.1209   0.0355   0.1762  -0.0477   0.1662   39.839   16.598   34.387   15.220 5.452030 22.51961 
1 1 1   19    8   11 o   50.403   14.520   0.2178   0.1240   0.3750   0.1778   0.0686   0.1731   65.325   16.829   41.094   16.713 24.23106 23.71834 
1 1 1   19    8   12 o   45.561   14.547   0.1780   0.1202   0.1258   0.1620   0.2419   0.1793   43.199   16.599   52.818   17.816 -9.619442 24.35042 
1 1 1   19    8   13 o  116.151   9.4014   1.1474   0.1740   1.2690   0.2538   1.0397   0.2389  118.821   13.534  106.834   14.275 11.98667 19.67039 
1 1 1   19    8   14 o   33.721   14.682   0.0388   0.1490   0.0111   0.2085   0.0676   0.2130   36.461   16.518   39.012   17.250 -2.551067 23.88305 
1 1 1   19    8   15 o   50.111   15.819   0.2896   0.1425   0.2165   0.2078   0.3546   0.1957   42.954   17.969   51.864   18.547 -8.909935 25.82345 
1 1 1   19    8   16 f   29.935   13.581   0.0515   0.1416   0.0254   0.2098   0.0733   0.1918   31.542   15.023   32.517   15.130 -0.9749222 21.32142 
1 1 1   19    9    0 o   56.213   20.419   0.3386   0.1696   0.3386   0.1696   0.3386   0.1696   56.213   20.419   56.213   20.419 0.000000 0.000000 
1 1 1   19    9    1 o  265.358   4.8323   5.6598   0.2061   5.6478   0.2920   5.6716   0.2908  265.029   6.8569  265.589   6.8137 -0.5596619 9.666600 
1 1 1   19    9    2 o  380.069   4.3154   11.610   0.2636   11.192   0.3788   12.003   0.3670  373.100   6.3172  386.390   5.9106 -13.28964 8.651196 
1 1 1   19    9    3 o  314.224   4.2991   7.9360   0.2171   7.9803   0.3050   7.8906   0.3091  315.051   6.0242  313.270   6.1392 1.780243 8.601196 
1 1 1   19    9    4 o  695.364   4.2624   38.866   0.4763   38.753   0.6668   38.982   0.6806  694.239   5.9765  696.277   6.0831 -2.038269 8.527770 
1 1 1   19    9    5 o  265.018   5.0280   5.6467   0.2141   5.3506   0.2941   5.9808   0.3124  257.899   7.0963  272.661   7.1294 -14.76202 10.05911 
1 1 1   19    9    6 o  225.395   5.5402   4.0858   0.2007   4.2688   0.2922   3.9224   0.2761  230.278   7.8964  220.743   7.7823 9.535034 11.08678 
1 1 1   19    9    7 o  185.541   5.9492   2.7701   0.1774   3.0769   0.2556   2.4851   0.2464  195.422   8.1395  175.592   8.7306 19.83060 11.93626 
1 1 1   19    9    8 o   95.022   8.2496   0.7339   0.1247   1.0001   0.1772   0.4723   0.1756  110.785   10.061   74.854   15.119 35.93138 18.16085 
1 1 1   19    9    9 o  181.189   6.5074   2.6478   0.1895   2.6517   0.2629   2.6437   0.2733  181.003   9.0374  180.426   9.4607 0.5768585 13.08353 
1 1 1   19    9   10 o  114.399   8.3218   1.0670   0.1519   1.3303   0.2287   0.8589   0.2033  127.084   11.316  101.524   12.742 25.55939 17.04110 
1 1 1   19    9   11 o  167.663   6.9962   2.2834   0.1885   2.4226   0.2696   2.1502   0.2637  171.540   9.8198  161.413   10.218 10.12773 14.17187 
1 1 1   19    9   12 o   47.585   15.738   0.1962   0.1400   0.2829   0.2046   0.1197   0.1921   56.041   19.030   44.430   17.768 11.61068 26.03538 
1 1 1   19    9   13 o   98.017   10.735   0.8384   0.1663   1.0954   0.2455   0.6205   0.2261  108.973   14.372   78.469   18.272 30.50393 23.24694 
1 1 1   19    9   14 o   61.979   14.804   0.3902   0.1454   0.3429   0.2014   0.4418   0.2102   54.255   18.863   61.229   19.201 -6.974358 26.91659 
1 1 1   19    9   15 o   39.274   15.121   0.1639   0.1346   0.0863   0.1897   0.2427   0.1911   36.132   16.110   44.279   17.718 -8.146992 23.94720 
1 1 1   19    9   16 o   33.675   16.387   0.0837   0.2834   0.3607   0.3998  -0.1957   0.4017   38.391   18.846   31.804   16.084 6.587914 24.77629 
1 1 1   19   10    0 o  372.675   5.8746   11.173   0.3516   11.173   0.3516   11.173   0.3516  372.675   5.8746  372.675   5.8746 0.000000 0.000000 
1 1 1   19   10    1 o  429.548   4.4149   14.830   0.3048   14.818   0.4318   14.842   0.4301  429.308   6.2593  429.647   6.2301 -0.3387451 8.831340 
1 1 1   19   10    2 o  178.627   5.1894   2.5650   0.1490   2.5726   0.2112   2.5574   0.2101  178.849   7.3489  178.323   7.3324 0.5268097 10.38128 
1 1 1   19   10    3 o  506.493   4.2134   20.620   0.3429   20.926   0.4840   20.311   0.4860  510.155   5.9041  502.599   6.0168 7.556885 8.429729 
1 1 1   19   10    4 o  505.838   4.3253   20.568   0.3516   20.615   0.4945   20.519   0.5000  506.321   6.0780  505.130   6.1592 1.190735 8.653157 
1 1 1   19   10    5 o  374.428   5.4102   11.274   0.3255   10.359   0.4757   12.079   0.4464  358.728   8.2525  387.457   7.1696 -28.72830 10.93197 
1 1 1   19   10    6 o  117.806   7.9257   1.1226   0.1492   1.0186   0.2340   1.1938   0.1936  111.472   13.325  121.268   10.026 -9.796486 16.67560 
1 1 1   19   10    7 o  482.038   5.5310   18.697   0.4284   17.563   0.6171   19.753   0.5953  466.766   8.2275  495.161   7.4812 -28.39536 11.12024 
1 1 1   19   10    8 o  123.749   7.6867   1.2402   0.1521   1.2270   0.2139   1.2536   0.2163  122.588   10.976  123.921   10.975 -1.333435 15.52188 
1 1 1   19   10    9 o   35.738   13.823   0.0686   0.1129   0.1469   0.1519  -0.0281   0.1688   45.531   16.333   35.720   15.588 9.810600 22.57739 
1 1 1   19   10   10 o  105.600   8.8004   0.9129   0.1480   0.9343   0.2159   0.8940   0.2032  105.718   12.981  103.534   12.466 2.183990 17.99695 
1 1 1   19   10   11 o  118.436   7.6219   1.1485   0.1443   1.1107   0.2042   1.1863   0.2040  115.242   11.164  119.291   10.756 -4.049301 15.50227 
1 1 1   19   10   12 o  171.703   8.7293   2.4544   0.2401   2.8630   0.3341   2.0181   0.3452  183.272   11.400  151.216   14.379 32.05586 18.34972 
1 1 1   19   10   13 o   38.426   15.152   0.1080   0.1378   0.0306   0.1761   0.2303   0.2214   36.423   15.908   49.561   19.303 -13.13794 25.01327 
1 1 1   19   10   14 o  102.811   10.069   0.9492   0.1642   0.9187   0.2277   0.9822   0.2370   94.895   15.466   98.020   15.569 -3.125404 21.94537 
1 1 1   19   10   15 o   65.489   15.298   0.4791   0.1581   0.5373   0.2291   0.4262   0.2184   61.006   20.127   54.272   19.573 6.734291 28.07549 
1 1 1   19   11    0 o   76.197   11.682   0.4991   0.1331   0.4991   0.1331   0.4991   0.1331   76.197   11.682   76.197   11.682 0.000000 0.000000 
1 1 1   19   11    1 o  281.972   4.3981   6.3907   0.1993   6.6446   0.2839   6.1442   0.2798  287.470   6.1464  276.429   6.2983 11.04068 8.800361 
1 1 1   19   11    2 o  407.209   4.4004   13.328   0.2880   13.427   0.3954   13.217   0.4202  408.640   6.0209  405.421   6.4496 3.218719 8.823228 
1 1 1   19   11    3 o  132.182   6.5576   1.4052   0.1393   1.3204   0.1845   1.5175   0.2124  127.761   9.0463  136.944   9.7136 -9.183632 13.27367 
1 1 1   19   11    4 o  444.583   4.6517   15.890   0.3323   16.414   0.4446   15.227   0.5003  451.763   6.1243  435.042   7.1560 16.72031 9.418883 
1 1 1   19   11    5 o  298.011   5.2576   7.1420   0.2518   7.3604   0.3350   6.8586   0.3817  302.440   6.8934  291.863   8.1376 10.57678 10.66488 
1 1 1   19   11    6 o  240.218   5.8379   4.6430   0.2254   4.5431   0.3035   4.7656   0.3364  237.479   7.9536  243.171   8.6090 -5.691635 11.72068 
1 1 1   19   11    7 o  258.169   5.5201   5.3646   0.2290   5.4194   0.3038   5.2924   0.3486  259.319   7.2891  256.129   8.4696 3.190491 11.17432 
1 1 1   19   11    8 o  254.414   5.9946   5.2157   0.2451   5.3631   0.3204   5.0077   0.3805  257.740   7.7352  248.748   9.5195 8.991455 12.26593 
1 1 1   19   11    9 o   50.876   13.366   0.2200   0.1107   0.2476   0.1513   0.1882   0.1624   54.266   16.152   49.444   16.951 4.821590 23.41421 
1 1 1   19   11   10 o   42.616   14.412   0.1428   0.1173   0.3100   0.1751   0.0065   0.1581   59.750   17.265   36.038   15.400 23.71195 23.13497 
1 1 1   19   11   11 f   44.084   14.527   0.1619   0.1193   0.1064   0.1656   0.2220   0.1722   42.309   16.632   51.300   17.458 -8.991550 24.11194 
1 1 1   19   11   12 o  238.254   7.8455   4.7021   0.3004   4.5806   0.4306   4.8172   0.4192  230.790   11.649  237.769   10.971 -6.979477 16.00199 
1 1 1   19   11   13 o   40.035   15.499   0.1304   0.1421   0.0617   0.1984   0.2026   0.2035   39.109   16.984   46.983   18.449 -7.874619 25.07654 
1 1 1   19   11   14 o   55.314   15.388   0.3231   0.1418   0.6653   0.2062   0.0161   0.1953   78.708   16.812   35.215   15.967 43.49333 23.18545 
1 1 1   19   11   15 o   31.279   14.041   0.0389   0.1467   0.2069   0.2110  -0.1184   0.2041   41.057   17.673   29.407   14.214 11.65047 22.68012 
1 1 1   19   12    0 o  405.471   7.0431   13.233   0.4586   13.233   0.4586   13.233   0.4586  405.471   7.0431  405.471   7.0431 0.000000 0.000000 
1 1 1   19   12    1 o  489.052   4.6838   19.226   0.3681   19.071   0.4998   19.410   0.5442  486.981   6.3866  491.253   6.8930 -4.272705 9.396950 
1 1 1   19   12    2 f  331.145   5.1043   8.8160   0.2716   8.8772   0.3706   8.7450   0.3993  332.210   6.9415  329.697   7.5366 2.513153 10.24622 
1 1 1   19   12    3 o  313.567   4.8428   7.9049   0.2440   8.1056   0.3459   7.7061   0.3444  317.433   6.7804  309.503   6.9235 7.929169 9.690646 
1 1 1   19   12    4 o   43.412   13.484   0.1513   0.1040   0.2357   0.1444   0.0603   0.1498   53.535   15.736   39.217   15.690 14.31808 22.22208 
1 1 1   19   12    5 o   70.294   10.466   0.4073   0.1146   0.3844   0.1640   0.4292   0.1603   67.540   15.442   71.547   14.439 -4.006615 21.14142 
1 1 1   19   12    6 o  285.970   5.1235   6.5792   0.2354   6.7644   0.3337   6.3957   0.3322  289.790   7.1666  281.766   7.3371 8.024353 10.25635 
1 1 1   19   12    7 o   75.274   10.805   0.4679   0.1270   0.4455   0.1797   0.4903   0.1794   72.493   15.864   76.246   15.177 -3.753502 21.95470 
1 1 1   19   12    8 o  203.666   5.6522   3.3427   0.1850   3.2518   0.2600   3.4358   0.2632  200.573   8.0680  206.188   7.9441 -5.615234 11.32256 
1 1 1   19   12    9 f  162.284   6.4061   2.1279   0.1671   2.1566   0.2363   2.0992   0.2362  162.676   9.0753  160.461   9.1994 2.215027 12.92249 
1 1 1   19   12   10 f  107.596   8.3636   0.9495   0.1435   1.1099   0.2084   0.8051   0.1978  115.429   11.384   97.613   12.928 17.81642 17.22604 
1 1 1   19   12   11 o  113.109   9.1865   1.0647   0.1655   1.0701   0.2420   1.0599   0.2269  111.041   13.865  111.011   12.964 0.3024292E-01 18.98194 
1 1 1   19   12   12 o   23.920   11.440  -0.1467   0.1243  -0.0011   0.1803  -0.2788   0.1717   36.032   15.904   25.668   12.548 10.36454 20.25810 
1 1 1   19   12   13 o   65.491   14.796   0.4190   0.1520   0.5734   0.2164   0.2683   0.2137   73.471   18.375   50.832   19.174 22.63943 26.55689 
1 1 1   19   12   14 o   40.271   15.294   0.1577   0.1365   0.2271   0.1935   0.0888   0.1927   45.611   17.964   38.044   16.627 7.566769 24.47773 
1 1 1   19   12   15 o   37.072   15.803   0.1487   0.1657  -0.0746   0.2426   0.3443   0.2270   31.869   15.426   46.527   19.055 -14.65846 24.51679 
1 1 1   19   13    0 o  523.797   7.1935   22.081   0.6052   22.081   0.6052   22.081   0.6052  523.797   7.1935  523.797   7.1935 0.000000 0.000000 
1 1 1   19   13    1 f  614.978   4.3567   30.402   0.4306   30.415   0.6286   30.390   0.5910  614.950   6.3606  614.735   5.9823 0.2151489 8.731886 
1 1 1   19   13    2 o  641.807   5.0016   33.119   0.5159   34.027   0.7528   32.315   0.7083  650.317   7.2034  633.779   6.9544 16.53833 10.01265 
1 1 1   19   13    3 f  289.786   4.9688   6.7523   0.2314   6.8838   0.3351   6.6324   0.3199  292.482   7.1289  287.103   6.9342 5.378906 9.945067 
1 1 1   19   13    4 o  222.622   5.5737   3.9865   0.1994   4.2794   0.2915   3.7290   0.2734  230.529   7.8689  215.193   7.9047 15.33574 11.15364 
1 1 1   19   13    5 o  549.589   4.8535   24.294   0.4287   25.024   0.6090   23.578   0.6035  557.503   6.7976  541.133   6.9395 16.37024 9.714145 
1 1 1   19   13    6 o  281.152   5.2897   6.3615   0.2390   6.0574   0.3336   6.6822   0.3426  274.122   7.5720  287.933   7.4043 -13.81091 10.59046 
1 1 1   19   13    7 o  110.019   8.4330   0.9835   0.1480   1.1254   0.2044   0.8273   0.2145  117.311   10.970   99.858   13.728 17.45274 17.57212 
1 1 1   19   13    8 o  115.763   7.3561   1.0873   0.1361   1.2415   0.1940   0.9377   0.1911  123.277   9.8758  106.724   11.314 16.55327 15.01791 
1 1 1   19   13    9 o   92.452   8.6449   0.7008   0.1269   0.9000   0.1781   0.4953   0.1810  104.343   10.779   75.839   15.375 28.50396 18.77678 
1 1 1   19   13   10 f   81.675   9.8888   0.5566   0.1271   0.6333   0.1796   0.4796   0.1800   85.945   13.443   73.771   15.671 12.17376 20.64701 
1 1 1   19   13   11 o  135.246   7.8797   1.5112   0.1705   1.8084   0.2424   1.2203   0.2399  146.560   10.360  118.846   12.760 27.71365 16.43621 
1 1 1   19   13   12 o   60.942   13.598   0.3429   0.1298   0.5122   0.1849   0.1786   0.1822   73.063   16.177   46.075   17.627 26.98819 23.92482 
1 1 1   19   13   13 o   89.356   11.423   0.7223   0.1603   0.5872   0.2145   0.8931   0.2412   74.301   18.125   94.202   16.536 -19.90090 24.53432 
1 1 1   19   13   14 o   42.884   16.234   0.1938   0.1535   0.1934   0.2106   0.1942   0.2242   43.353   18.110   43.580   18.472 -0.2272415 25.86861 
1 1 1   19   14    0 o  692.264   6.2204   38.553   0.6919   38.553   0.6919   38.553   0.6919  692.264   6.2204  692.264   6.2204 0.000000 0.000000 
1 1 1   19   14    1 o  144.492   6.1640   1.6794   0.1431   1.7608   0.2057   1.6029   0.1993  147.617   8.7090  140.805   8.8528 6.811935 12.41847 
1 1 1   19   14    2 o  300.974   5.0842   7.2844   0.2459   6.9897   0.3512   7.5679   0.3445  294.689   7.4155  306.664   6.9896 -11.97467 10.19042 
1 1 1   19   14    3 o  209.025   5.5300   3.5144   0.1858   3.4126   0.2554   3.6286   0.2706  205.870   7.7210  212.272   7.9332 -6.402222 11.07021 
1 1 1   19   14    4 o  154.310   6.6979   1.9169   0.1661   1.8091   0.2296   2.0352   0.2406  149.454   9.6097  158.571   9.4851 -9.116653 13.50229 
1 1 1   19   14    5 o  411.002   5.0204   13.591   0.3316   13.634   0.4544   13.541   0.4849  411.425   6.8731  409.939   7.3612 1.486176 10.07113 
1 1 1   19   14    6 o   61.367   12.139   0.3161   0.1155   0.3940   0.1624   0.2364   0.1642   68.189   15.208   53.983   16.976 14.20581 22.79172 
1 1 1   19   14    7 f  130.469   7.3993   1.3788   0.1545   1.4649   0.2044   1.2640   0.2360  134.147   9.5439  124.074   11.984 10.07315 15.32019 
1 1 1   19   14    8 o  159.158   6.7489   2.0472   0.1726   2.2668   0.2424   1.8212   0.2459  166.850   9.0741  149.201   10.318 17.64896 13.74075 
1 1 1   19   14    9 o   54.574   13.350   0.2569   0.1161   0.1382   0.1568   0.4012   0.1728   44.638   16.505   67.719   16.112 -23.08061 23.06562 
1 1 1   19   14   10 o  116.547   8.2310   1.1186   0.1532   0.9827   0.2162   1.2557   0.2171  107.365   12.780  122.308   11.167 -14.94377 16.97126 
1 1 1   19   14   11 o   40.328   15.098   0.1214   0.1320   0.1711   0.1868   0.0718   0.1865   46.929   17.874   40.803   17.044 6.126057 24.69738 
1 1 1   19   14   12 f   84.681   11.016   0.6306   0.1464   0.4819   0.2131   0.7634   0.2014   68.377   18.804   90.815   14.270 -22.43804 23.60607 
1 1 1   19   14   13 o  108.955   9.6505   1.0397   0.1672   0.9726   0.2354   1.1081   0.2376   99.721   15.168  107.822   14.046 -8.101402 20.67225 
1 1 1   19   14   14 o   26.376   12.396  -0.0713   0.1341  -0.2760   0.1878   0.1420   0.1917   25.536   12.608   39.679   16.957 -14.14352 21.13069 
1 1 1   19   15    0 o  322.065   6.5073   8.3559   0.3365   8.3559   0.3365   8.3559   0.3365  322.065   6.5073  322.065   6.5073 0.000000 0.000000 
1 1 1   19   15    1 o  236.976   5.0793   4.5163   0.1934   4.6399   0.2609   4.3656   0.2882  240.112   6.7622  232.850   7.7020 7.261383 10.24935 
1 1 1   19   15    2 f  539.328   4.6160   23.391   0.4001   23.722   0.5595   23.043   0.5722  542.935   6.4132  535.077   6.6547 7.857788 9.242004 
1 1 1   19   15    3 o  451.206   5.1425   16.377   0.3729   16.634   0.5022   16.060   0.5567  454.540   6.8752  446.501   7.7581 8.038452 10.36611 
1 1 1   19   15    4 o  235.718   5.6656   4.4717   0.2146   4.8370   0.3115   4.1418   0.2961  244.967   7.9142  226.663   8.1279 18.30417 11.34449 
1 1 1   19   15    5 o  155.288   6.2417   1.9423   0.1558   2.1568   0.2205   1.7285   0.2201  163.263   8.4325  145.970   9.4324 17.29309 12.65212 
1 1 1   19   15    6 o   45.832   13.271   0.1747   0.1034   0.1800   0.1449   0.1693   0.1475   48.076   16.016   47.272   16.156 0.8041153 22.74941 
1 1 1   19   15    7 o   62.794   11.425   0.3308   0.1110   0.2156   0.1534   0.4576   0.1609   51.475   16.434   73.519   14.134 -22.04343 21.67568 
1 1 1   19   15    8 o  100.496   8.3839   0.8257   0.1342   0.8941   0.1936   0.7625   0.1861  103.759   11.820   95.552   12.414 8.207611 17.14113 
1 1 1   19   15    9 o  150.473   6.6873   1.8380   0.1617   1.8514   0.2204   1.8222   0.2379  150.086   9.1836  148.576   10.024 1.509720 13.59513 
1 1 1   19   15   10 f  134.839   7.2191   1.4913   0.1559   1.5203   0.2208   1.4625   0.2200  134.759   10.274  132.065   10.453 2.694244 14.65657 
1 1 1   19   15   11 o   30.374   13.253  -0.0030   0.1220  -0.0242   0.1651   0.0226   0.1809   33.797   15.053   37.483   16.248 -3.685719 22.14962 
1 1 1   19   15   12 o   83.372   11.788   0.6214   0.1535   0.5174   0.2106   0.7392   0.2242   70.973   18.337   87.013   16.644 -16.03999 24.76404 
1 1 1   19   15   13 o   40.504   15.908   0.1421   0.1514   0.0767   0.1997   0.2304   0.2320   38.986   16.986   47.778   19.380 -8.791298 25.76989 
1 1 1   19   15   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16    0 o   73.410   11.690   0.4667   0.1274   0.4667   0.1274   0.4667   0.1274   73.410   11.690   73.410   11.690 0.000000 0.000000 
1 1 1   19   16    1 o  205.072   4.9621   3.3826   0.1635   3.3177   0.2295   3.4495   0.2330  202.987   7.0371  206.980   7.0052 -3.993011 9.929486 
1 1 1   19   16    2 o  196.810   5.1371   3.1160   0.1625   3.0439   0.2309   3.1869   0.2287  194.391   7.3912  198.921   7.1533 -4.529541 10.28591 
1 1 1   19   16    3 o  445.031   4.6984   15.931   0.3360   15.988   0.4765   15.876   0.4739  445.562   6.6554  444.003   6.6412 1.558960 9.402133 
1 1 1   19   16    4 o   60.645   11.032   0.3068   0.1035   0.5241   0.1476   0.0961   0.1453   79.571   11.909   41.230   15.749 38.34030 19.74484 
1 1 1   19   16    5 o  142.381   6.2490   1.6335   0.1430   1.7387   0.2057   1.5353   0.1989  146.430   8.7833  137.525   9.0485 8.904129 12.61038 
1 1 1   19   16    6 o  218.666   5.5892   3.8533   0.1964   3.9485   0.2765   3.7562   0.2791  221.046   7.7829  215.551   8.0563 5.495407 11.20169 
1 1 1   19   16    7 o  178.942   6.1622   2.5854   0.1772   2.7611   0.2745   2.4599   0.2320  184.120   9.3088  174.203   8.2873 9.917023 12.46326 
1 1 1   19   16    8 o   53.326   13.225   0.2449   0.1128   0.3840   0.1707   0.1371   0.1502   66.281   16.167   44.151   16.185 22.13062 22.87675 
1 1 1   19   16    9 o   57.901   13.339   0.2927   0.1216   0.2409   0.1802   0.3360   0.1646   53.299   17.863   61.364   16.387 -8.064701 24.24129 
1 1 1   19   16   10 o   73.227   12.647   0.4687   0.1434   0.5098   0.2031   0.4277   0.2026   74.080   17.366   67.399   18.254 6.681068 25.19527 
1 1 1   19   16   11 o  131.149   8.7429   1.4460   0.1832   1.8123   0.2698   1.1326   0.2496  144.414   11.726  112.065   14.176 32.34947 18.39713 
1 1 1   19   16   12 o   54.300   14.996   0.2851   0.1352   0.1662   0.1924   0.4011   0.1900   44.938   17.843   62.437   17.967 -17.49911 25.32149 
1 1 1   19   16   13 o   85.301   11.995   0.6781   0.1599   0.7491   0.2292   0.6107   0.2231   83.444   17.647   73.546   18.804 9.898666 25.78749 
1 1 1   19   17    0 o  106.610   8.0489   0.9317   0.1361   0.9317   0.1361   0.9317   0.1361  106.610   8.0489  106.610   8.0489 0.000000 0.000000 
1 1 1   19   17    1 o  207.495   4.6529   3.4632   0.1551   3.4380   0.2193   3.4885   0.2195  206.621   6.6044  208.137   6.5636 -1.515961 9.311216 
1 1 1   19   17    2 o  305.355   4.9952   7.5022   0.2451   7.2590   0.3413   7.7611   0.3522  300.159   7.0760  310.369   7.0621 -10.20978 9.997170 
1 1 1   19   17    3 o  145.492   6.4845   1.7052   0.1516   1.7962   0.2245   1.6289   0.2056  148.815   9.4349  141.739   9.0740 7.076294 13.09023 
1 1 1   19   17    4 o  123.920   6.1722   1.2372   0.1229   1.2341   0.1729   1.2404   0.1747  123.282   8.7874  123.589   8.8554 -0.3070602 12.47544 
1 1 1   19   17    5 o   71.133   9.3461   0.4166   0.1042   0.4127   0.1462   0.4206   0.1487   69.973   13.494   70.630   13.590 -0.6575623 19.15190 
1 1 1   19   17    6 o  118.642   6.9624   1.1412   0.1322   0.9990   0.1905   1.2731   0.1835  110.240   10.894  124.940   9.2062 -14.70036 14.26279 
1 1 1   19   17    7 o   85.557   8.6864   0.6011   0.1178   0.5816   0.1647   0.6214   0.1684   83.136   12.736   86.048   12.551 -2.911369 17.88111 
1 1 1   19   17    8 o  137.992   6.8033   1.5458   0.1509   1.5761   0.2125   1.5150   0.2142  138.323   9.6183  135.500   9.9081 2.822952 13.80877 
1 1 1   19   17    9 o   93.300   8.7935   0.7224   0.1303   0.6667   0.1864   0.7756   0.1822   87.680   13.673   95.381   12.164 -7.701454 18.30114 
1 1 1   19   17   10 o   71.032   11.629   0.4386   0.1281   0.6344   0.1872   0.2659   0.1758   84.252   14.343   53.894   17.624 30.35786 22.72260 
1 1 1   19   17   11 o   96.104   10.870   0.8009   0.1649   1.0119   0.2281   0.5696   0.2388  105.988   13.712   74.829   19.616 31.15852 23.93316 
1 1 1   19   17   12 o   45.925   15.317   0.2012   0.1325   0.1905   0.1923   0.2109   0.1829   46.149   17.987   47.295   17.759 -1.145760 25.27639 
1 1 1   19   17   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   18    0 o  199.422   6.7962   3.2158   0.2172   3.2158   0.2172   3.2158   0.2172  199.422   6.7962  199.422   6.7962 0.000000 0.000000 
1 1 1   19   18    1 o  145.100   5.1071   1.6944   0.1191   1.7369   0.1696   1.6531   0.1672  146.791   7.1900  143.016   7.3011 3.774796 10.24705 
1 1 1   19   18    2 o   71.674   7.6783   0.4191   0.0871   0.4438   0.1194   0.3910   0.1272   73.341   10.423   68.455   12.005 4.885796 15.89790 
1 1 1   19   18    3 o  127.794   6.2211   1.3160   0.1278   1.3171   0.1937   1.3151   0.1700  127.254   9.5407  127.335   8.3534 -0.8103180E-01 12.68085 
1 1 1   19   18    4 o  166.299   5.7541   2.2286   0.1538   2.3498   0.2070   2.0792   0.2297  170.586   7.5509  160.052   8.9673 10.53387 11.72301 
1 1 1   19   18    5 o  130.859   6.0643   1.3814   0.1275   1.2966   0.1781   1.4707   0.1827  126.192   8.8398  134.500   8.4944 -8.308098 12.25956 
1 1 1   19   18    6 o   91.637   8.6261   0.6877   0.1255   0.6388   0.1755   0.7389   0.1796   87.268   12.903   94.183   12.152 -6.914978 17.72479 
1 1 1   19   18    7 o  106.450   7.6976   0.9254   0.1308   0.9667   0.1793   0.8784   0.1912  108.093   10.451  102.574   11.818 5.518936 15.77614 
1 1 1   19   18    8 o   44.468   13.759   0.1676   0.1084   0.2475   0.1571   0.0950   0.1497   53.385   16.572   40.500   15.846 12.88455 22.92850 
1 1 1   19   18    9 o   39.542   14.462   0.1163   0.1199  -0.0325   0.1771   0.2421   0.1629   35.225   15.644   52.328   16.956 -17.10220 23.07021 
1 1 1   19   18   10 o   49.782   14.478   0.2249   0.1228   0.4861   0.1783  -0.0106   0.1693   72.545   15.745   35.012   15.436 37.53248 22.04900 
1 1 1   19   18   11 o   29.630   13.033  -0.0079   0.1201   0.0815   0.1795  -0.0803   0.1615   40.034   16.721   30.677   14.138 9.357510 21.89672 
1 1 1   19   18   12 o   49.428   15.651   0.2433   0.1394   0.1647   0.2057   0.3099   0.1895   44.489   18.171   54.026   18.314 -9.537003 25.79855 
1 1 1   19   19    0 o   35.240   21.818   0.0835   0.2452   0.0835   0.2452   0.0835   0.2452   35.240   21.818   35.240   21.818 0.000000 0.000000 
1 1 1   19   19    1 o  136.877   6.4444   1.5101   0.1418   1.6119   0.1933   1.3918   0.2084  140.988   8.5739  130.745   9.9969 10.24321 13.17009 
1 1 1   19   19    2 o  234.093   5.0494   4.4123   0.1900   4.4488   0.2494   4.3617   0.2932  234.888   6.6066  232.407   7.8500 2.481247 10.26007 
1 1 1   19   19    3 o  178.216   5.2356   2.5584   0.1499   2.6496   0.2035   2.4501   0.2217  181.188   6.9905  174.123   7.9242 7.064896 10.56693 
1 1 1   19   19    4 o  107.919   7.2792   0.9454   0.1255   1.0698   0.1729   0.8069   0.1824  114.444   9.4874   98.816   11.718 15.62765 15.07705 
1 1 1   19   19    5 o  136.028   6.6241   1.4956   0.1448   1.3774   0.2081   1.6065   0.2016  129.670   10.066  140.358   8.9856 -10.68764 13.49287 
1 1 1   19   19    6 o  183.501   6.5688   2.7258   0.1937   2.8482   0.2549   2.5587   0.2979  187.114   8.4784  176.454   10.555 10.65973 13.53885 
1 1 1   19   19    7 o   40.319   14.207   0.1229   0.1144   0.1397   0.1786   0.1112   0.1491   45.970   17.483   41.824   15.957 4.145424 23.66982 
1 1 1   19   19    8 o  107.446   8.1756   0.9515   0.1401   0.6715   0.1923   1.2679   0.2045   87.912   14.091  123.211   10.425 -35.29974 17.52870 
1 1 1   19   19    9 o  105.641   8.4775   0.9274   0.1427   0.9941   0.2033   0.8626   0.2003  107.705   11.948   99.809   12.785 7.895859 17.49903 
1 1 1   19   19   10 o  102.451   9.1643   0.8841   0.1493   0.8643   0.2129   0.9033   0.2094   98.515   13.826  101.171   13.196 -2.655319 19.11256 
1 1 1   19   19   11 o   47.044   14.957   0.2065   0.1272   0.4038   0.1866   0.0354   0.1738   63.550   17.647   36.907   15.963 26.64314 23.79552 
1 1 1   19   19   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   20    0 f   39.036   22.952   0.1589   0.2440   0.1589   0.2440   0.1589   0.2440   39.036   22.952   39.036   22.952 0.000000 0.000000 
1 1 1   19   20    1 o   46.324   11.585   0.1814   0.0860   0.2627   0.1089   0.0465   0.1403   55.701   12.476   36.978   15.043 18.72254 19.54304 
1 1 1   19   20    2 o  192.303   6.1166   2.9827   0.1890   3.2331   0.2569   2.6870   0.2791  199.943   7.9947  181.773   9.5901 18.17018 12.48538 
1 1 1   19   20    3 o  212.003   4.8410   3.6211   0.1649   3.6719   0.2289   3.5662   0.2378  213.227   6.6803  210.075   7.0451 3.152603 9.708794 
1 1 1   19   20    4 o  142.348   6.2469   1.6367   0.1429   1.3992   0.1941   1.9177   0.2111  130.883   9.2894  153.490   8.5944 -22.60616 12.65531 
1 1 1   19   20    5 o  140.048   6.0167   1.5853   0.1354   1.6334   0.1916   1.5374   0.1914  141.500   8.4665  137.199   8.7246 4.300491 12.15728 
1 1 1   19   20    6 f   61.564   11.975   0.3235   0.1142   0.2877   0.1588   0.3618   0.1644   57.450   16.395   64.210   15.990 -6.759777 22.90133 
1 1 1   19   20    7 o   52.598   13.696   0.2418   0.1169   0.1434   0.1701   0.3299   0.1609   45.437   17.114   60.901   16.173 -15.46387 23.54704 
1 1 1   19   20    8 o   78.808   10.524   0.5255   0.1300   0.5995   0.1810   0.4468   0.1867   82.724   14.123   70.076   16.797 12.64873 21.94545 
1 1 1   19   20    9 f   91.634   9.3717   0.7055   0.1361   0.7121   0.1947   0.6992   0.1902   89.805   13.946   89.099   13.723 0.7052460 19.56578 
1 1 1   19   20   10 o   29.822   12.959   0.0003   0.1156   0.2038   0.1697  -0.1761   0.1580   48.239   17.267   27.108   12.945 21.13078 21.58047 
1 1 1   19   20   11 o   84.811   11.225   0.6378   0.1492   0.5558   0.2024   0.7354   0.2209   74.528   17.244   86.871   16.422 -12.34287 23.81233 
1 1 1   19   21    0 o  271.389   10.292   6.0294   0.4474   6.0294   0.4474   6.0294   0.4474  271.389   10.292  271.389   10.292 0.000000 0.000000 
1 1 1   19   21    1 o   67.997   16.330   0.3980   0.1762   0.2610   0.2459   0.5425   0.2526   58.752   20.812   78.840   19.927 -20.08843 28.81388 
1 1 1   19   21    2 o  164.440   6.4614   2.1842   0.1707   2.4989   0.2430   1.8772   0.2400  175.528   8.6142  151.597   9.9053 23.93063 13.12706 
1 1 1   19   21    3 o   68.427   9.0854   0.3870   0.0974   0.4481   0.1202   0.2699   0.1665   73.400   10.484   56.427   16.977 16.97364 19.95388 
1 1 1   19   21    4 o  208.070   5.3032   3.4947   0.1773   3.7338   0.2396   3.2049   0.2637  214.719   6.9429  198.604   8.2628 16.11493 10.79250 
1 1 1   19   21    5 o  213.568   6.0917   3.6916   0.2091   4.0718   0.2597   2.9914   0.3524  223.968   7.2155  190.126   11.591 33.84247 13.65322 
1 1 1   19   21    6 o   53.872   12.754   0.2515   0.1087   0.3886   0.1519   0.1074   0.1557   66.688   14.578   41.981   16.232 24.70722 21.81734 
1 1 1   19   21    7 o   73.931   10.628   0.4620   0.1226   0.3807   0.1756   0.5393   0.1713   65.014   16.715   78.674   14.069 -13.66022 21.84810 
1 1 1   19   21    8 o   42.899   14.551   0.1521   0.1196   0.2514   0.1630   0.0364   0.1760   53.173   16.938   38.599   16.364 14.57388 23.55145 
1 1 1   19   21    9 o   78.864   10.267   0.5298   0.1270   0.5701   0.1837   0.4929   0.1758   79.529   14.922   73.585   15.366 5.944435 21.41944 
1 1 1   19   21   10 o   30.078   13.208  -0.0071   0.1229   0.1022   0.1736  -0.1169   0.1740   41.042   16.719   30.667   14.316 10.37515 22.01117 
1 1 1   19   22    0 f   22.390   15.696  -0.2032   0.2136  -0.2032   0.2136  -0.2032   0.2136   22.390   15.696   22.390   15.696 0.000000 0.000000 
1 1 1   19   22    1 o  148.531   9.0285   1.8000   0.2145   1.9380   0.3036   1.6625   0.3030  153.120   12.446  141.389   13.502 11.73042 18.36280 
1 1 1   19   22    2 o   72.297   9.2967   0.4323   0.1055   0.4555   0.1455   0.4065   0.1532   73.382   12.806   68.858   14.312 4.524055 19.20450 
1 1 1   19   22    3 o  139.357   8.1183   1.5831   0.1810   1.6700   0.2519   1.4904   0.2602  142.275   11.108  133.984   12.222 8.290894 16.51522 
1 1 1   19   22    4 o   52.517   10.408   0.2338   0.0847   0.3059   0.1244   0.1714   0.1158   59.572   13.325   45.384   14.250 14.18776 19.50972 
1 1 1   19   22    5 o   56.346   11.849   0.2724   0.1039   0.1840   0.1357   0.3973   0.1614   47.215   15.489   67.342   15.270 -20.12699 21.75046 
1 1 1   19   22    6 o   85.498   8.5612   0.6044   0.1160   0.5460   0.1669   0.6590   0.1614   79.565   13.540   88.304   11.662 -8.738480 17.87004 
1 1 1   19   22    7 o   39.433   14.141   0.1174   0.1138   0.0067   0.1619   0.2256   0.1601   35.876   15.463   51.181   16.824 -15.30534 22.85011 
1 1 1   19   22    8 o   82.651   10.250   0.5778   0.1332   0.6299   0.1934   0.5307   0.1838   84.219   14.829   76.863   15.417 7.355713 21.39126 
1 1 1   19   22    9 o   50.739   14.881   0.2347   0.1292  -0.0033   0.1814   0.4801   0.1842   36.466   16.029   71.755   16.339 -35.28881 22.88832 
1 1 1   19   22   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   23    0 o  144.453   16.684   1.8385   0.3738   1.8385   0.3738   1.8385   0.3738  144.453   16.684  144.453   16.684 0.000000 0.000000 
1 1 1   19   23    1 o   56.354   18.165   0.2661   0.1871   0.0707   0.2557   0.4912   0.2744   48.040   20.001   74.251   21.661 -26.21172 29.48333 
1 1 1   19   23    2 o  161.792   6.1358   2.1177   0.1595   2.2518   0.2239   1.9794   0.2273  166.136   8.4145  155.525   9.1365 10.61122 12.42089 
1 1 1   19   23    3 o   99.794   8.9497   0.8190   0.1420   0.7997   0.1833   0.8479   0.2245   97.746   11.919   99.808   14.414 -2.061813 18.70370 
1 1 1   19   23    4 o  109.541   6.2991   0.9756   0.1104   1.0061   0.1589   0.9471   0.1536  110.573   9.0204  107.270   8.9909 3.303322 12.73588 
1 1 1   19   23    5 o  100.970   8.0010   0.8370   0.1288   1.0555   0.1774   0.5940   0.1871  112.865   9.8828   82.788   14.599 30.07700 17.62993 
1 1 1   19   23    6 o   30.975   12.516   0.0399   0.0964   0.0485   0.1400   0.0322   0.1328   36.330   14.933   34.510   14.396 1.819355 20.74233 
1 1 1   19   23    7 o   29.151   12.544   0.0006   0.1062  -0.1980   0.1525   0.1875   0.1480   26.234   12.580   47.427   16.186 -21.19292 20.49946 
1 1 1   19   23    8 o   48.012   14.301   0.2049   0.1186   0.1416   0.1696   0.2655   0.1659   44.386   16.999   54.063   17.071 -9.677574 24.09109 
1 1 1   19   23    9 o   63.157   28.105   0.3216   0.5743   0.3216   0.5743   0.0000   0.0000   63.157   28.105  ?   ?  0.000000 28.10469 
1 1 1   19   24    0 o   57.995   24.927   0.4311   0.2381   0.4311   0.2381   0.4311   0.2381   57.995   24.927   57.995   24.927 0.000000 0.000000 
1 1 1   19   24    1 o   99.976   11.843   0.8354   0.1866   0.8159   0.2641   0.8548   0.2636   96.622   17.663   99.164   17.161 -2.542305 24.62683 
1 1 1   19   24    2 o  107.232   9.3232   0.9468   0.1591   0.7305   0.2581   1.0793   0.2020   90.958   18.290  113.967   11.172 -23.00839 21.43227 
1 1 1   19   24    3 o   94.157   8.3977   0.7286   0.1257   0.5706   0.1746   0.8989   0.1812   81.625   13.801  103.884   11.025 -22.25906 17.66367 
1 1 1   19   24    4 o   85.261   11.366   0.6113   0.1519   0.7209   0.2199   0.5114   0.2099   91.095   15.583   75.714   17.591 15.38090 23.50012 
1 1 1   19   24    5 o   50.885   11.577   0.2233   0.0925   0.2621   0.1296   0.1828   0.1322   54.673   14.506   46.801   15.284 7.871674 21.07183 
1 1 1   19   24    6 f   55.301   12.878   0.2673   0.1123   0.1985   0.1594   0.3351   0.1583   48.972   16.796   61.192   15.937 -12.21928 23.15396 
1 1 1   19   24    7 f   36.236   13.722   0.0877   0.1097   0.2744   0.1574  -0.0887   0.1530   55.157   16.487   30.170   13.850 24.98688 21.53290 
1 1 1   19   24    8 o   57.340   26.191   0.0461   0.5379   0.0461   0.5379   0.0000   0.0000   57.340   26.191  ?   ?  0.000000 26.19130 
1 1 1   19   25    0 f   33.835   21.181   0.1003   0.2376   0.1003   0.2376   0.1003   0.2376   33.835   21.181   33.835   21.181 0.000000 0.000000 
1 1 1   19   25    1 o  110.622   10.963   1.0167   0.1923   0.8201   0.2689   1.2226   0.2752   96.574   17.987  119.993   14.571 -23.41934 23.14811 
1 1 1   19   25    2 o   89.399   13.244   0.6787   0.1845   0.7273   0.2615   0.6306   0.2604   90.467   18.610   83.698   19.687 6.769234 27.09143 
1 1 1   19   25    3 o   64.039   11.725   0.3494   0.1162   0.4098   0.1672   0.2928   0.1617   68.334   15.570   57.808   16.557 10.52635 22.72754 
1 1 1   19   25    4 o   52.653   14.351   0.2418   0.1248   0.2315   0.1639   0.2559   0.1923   52.256   17.017   55.053   18.451 -2.796402 25.10007 
1 1 1   19   25    5 o  106.989   6.6122   0.9343   0.1131   0.9892   0.1600   0.8794   0.1600  109.321   9.1912  102.827   9.8015 6.494125 13.43674 
1 1 1   19   25    6 o   41.806   13.268   0.1479   0.1001   0.1044   0.1422   0.1906   0.1410   40.282   15.532   47.436   15.796 -7.153931 22.15270 
1 1 1   19   25    7 o  100.327   39.839   1.5955   0.9590   1.5955   0.9590   0.0000   0.0000  100.327   39.839  ?   ?  0.000000 39.83923 
1 1 1   19   26    0 o  151.867   16.021   2.0607   0.3810   2.0607   0.3810   2.0607   0.3810  151.867   16.021  151.867   16.021 0.000000 0.000000 
1 1 1   19   26    1 o   42.971   17.734   0.0663   0.1985  -0.1018   0.2829   0.2294   0.2786   42.837   19.338   57.084   21.806 -14.24770 29.14527 
1 1 1   19   26    2 o  100.943   13.996   0.8689   0.2209   0.5841   0.3210   1.1253   0.3045   79.278   23.510  113.555   17.229 -34.27667 29.14736 
1 1 1   19   26    3 o   82.152   9.1089   0.5596   0.1182   0.4901   0.1610   0.6409   0.1742   75.327   13.809   86.748   12.886 -11.42075 18.88784 
1 1 1   19   26    4 o  117.314   8.0529   1.1303   0.1509   1.1804   0.2129   1.0797   0.2139  118.683   11.297  113.190   11.942 5.493141 16.43895 
1 1 1   19   26    5 o  114.586   6.7525   1.0737   0.1238   1.2517   0.1804   0.9153   0.1702  122.862   9.2024  104.551   10.262 18.31090 13.78413 
1 1 1   19   27    0 o   58.343   26.936   0.4906   0.2781   0.4906   0.2781   0.4906   0.2781   58.343   26.936   58.343   26.936 0.000000 0.000000 
1 1 1   19   27    1 o   50.343   18.004   0.1977   0.1844   0.2259   0.2611   0.1696   0.2606   55.749   21.154   52.598   20.804 3.151005 29.67019 
1 1 1   19   27    2 o   79.701   15.418   0.5569   0.1903   0.5665   0.2619   0.5461   0.2771   78.378   20.544   76.666   21.579 1.711891 29.79435 
1 1 1   19   27    3 o  109.932   10.091   1.0063   0.1763   1.1291   0.2194   0.7825   0.2961  115.701   11.972   91.931   20.561 23.77057 23.79297 
1 1 1   19   27    4 o  115.519   42.846   1.9259   1.0581   1.9259   1.0581   0.0000   0.0000  115.519   42.846  ?   ?  0.000000 42.84560 
1 1 1   20    1    0 o  625.107   6.1390   31.417   0.6165   31.417   0.6165   31.417   0.6165  625.107   6.1390  625.107   6.1390 0.000000 0.000000 
1 1 1   20    1    1 o  248.255   4.2756   4.9532   0.1706   5.0412   0.2426   4.8671   0.2399  250.421   6.0282  246.059   6.0666 4.362289 8.552382 
1 1 1   20    1    2 o  642.997   3.9251   33.227   0.4056   33.578   0.5751   32.879   0.5720  646.320   5.5375  639.561   5.5656 6.758606 7.851135 
1 1 1   20    1    3 o  490.507   4.7106   19.338   0.3713   19.186   0.5589   19.457   0.4968  488.487   7.1199  491.963   6.2837 -3.475342 9.496194 
1 1 1   20    1    4 o  453.797   4.2892   16.551   0.3128   16.545   0.4520   16.556   0.4333  453.649   6.2004  453.815   5.9413 -0.1665039 8.587426 
1 1 1   20    1    5 o  394.309   4.6316   12.497   0.2935   12.560   0.4209   12.437   0.4094  395.234   6.6273  393.296   6.4776 1.938080 9.267219 
1 1 1   20    1    6 o  338.607   4.6495   9.2162   0.2530   9.4186   0.3470   8.9866   0.3696  342.246   6.3101  334.281   6.8803 7.964600 9.335713 
1 1 1   20    1    7 o  175.923   5.2525   2.4883   0.1485   2.4687   0.2087   2.5084   0.2113  175.173   7.4155  176.574   7.4456 -1.400757 10.50842 
1 1 1   20    1    8 o  267.253   4.7814   5.7428   0.2053   5.6030   0.2873   5.8889   0.2936  263.885   6.7753  270.537   6.7533 -6.651215 9.566185 
1 1 1   20    1    9 o  101.364   8.3167   0.8335   0.1343   0.8186   0.1842   0.8505   0.1962   99.974   11.683  101.840   12.234 -1.864967 16.91649 
1 1 1   20    1   10 o  275.085   6.2426   6.0961   0.2760   6.6301   0.4050   5.6333   0.3770  286.513   8.7967  264.084   8.8838 22.42929 12.50212 
1 1 1   20    1   11 o   60.621   14.600   0.3141   0.1405   0.2292   0.2079   0.3856   0.1907   54.896   19.161   66.908   17.529 -12.01226 25.96923 
1 1 1   20    1   12 f   74.460   11.409   0.4662   0.1322   0.6174   0.1891   0.3217   0.1848   84.974   14.360   60.761   17.788 24.21317 22.86091 
1 1 1   20    1   13 o  106.862   9.2970   0.9509   0.1581   0.9464   0.2211   0.9556   0.2261  104.669   13.455  105.041   13.721 -0.3728790 19.21733 
1 1 1   20    1   14 o   51.701   15.973   0.2566   0.1461   0.1788   0.2042   0.3380   0.2091   46.729   18.439   57.606   19.239 -10.87721 26.64850 
1 1 1   20    1   15 o   36.346   14.443   0.1120   0.1261   0.1151   0.1730   0.1084   0.1843   38.470   16.262   38.561   16.556 -0.9054565E-01 23.20625 
1 1 1   20    1   16 o   44.393   15.898   0.2529   0.1438   0.2382   0.1997   0.2687   0.2074   41.385   17.480   42.788   17.931 -1.402264 25.04129 
1 1 1   20    1   17 o   51.639   16.990   0.4372   0.1633   0.5938   0.2328   0.2857   0.2290   50.538   19.764   36.872   16.934 13.66603 26.02640 
1 1 1   20    2    0 o  952.652   6.2444   72.955   0.9559   72.955   0.9559   72.955   0.9559  952.652   6.2444  952.652   6.2444 0.000000 0.000000 
1 1 1   20    2    1 o  472.360   4.5149   17.933   0.3427   17.531   0.4723   18.379   0.4980  466.980   6.2940  478.140   6.4818 -11.16040 9.034853 
1 1 1   20    2    2 o  349.039   4.2561   9.7912   0.2387   9.7156   0.3372   9.8671   0.3380  347.648   6.0354  350.348   6.0042 -2.699738 8.513313 
1 1 1   20    2    3 o  561.316   3.9718   25.322   0.3583   25.291   0.5036   25.353   0.5098  560.916   5.5868  561.603   5.6488 -0.6871948 7.944885 
1 1 1   20    2    4 o  434.893   4.1461   15.200   0.2898   15.192   0.4170   15.208   0.4029  434.715   5.9692  434.952   5.7645 -0.2369385 8.298235 
1 1 1   20    2    5 o  1011.34   4.7481   82.212   0.7717   81.341   1.0845   83.106   1.0982  1005.78   6.7099  1016.62   6.7222 -10.85059 9.497960 
1 1 1   20    2    6 o  181.096   5.0661   2.6364   0.1474   2.6718   0.2086   2.6011   0.2084  182.263   7.1208  179.831   7.2128 2.431793 10.13563 
1 1 1   20    2    7 o  338.018   4.5819   9.1851   0.2489   9.2210   0.3595   9.1521   0.3449  338.584   6.6068  337.329   6.3629 1.254700 9.172624 
1 1 1   20    2    8 o  583.380   4.4977   27.363   0.4216   27.247   0.5924   27.482   0.6003  581.956   6.3345  584.454   6.3914 -2.498047 8.998644 
1 1 1   20    2    9 o  155.206   6.6119   1.9395   0.1649   1.9365   0.2251   1.9429   0.2423  154.683   9.0948  154.851   9.7879 -0.1681671 13.36104 
1 1 1   20    2   10 o   38.614   14.773   0.0840   0.1280   0.0384   0.1722   0.1402   0.1913   39.864   16.490   48.006   18.134 -8.142212 24.51057 
1 1 1   20    2   11 o  244.543   5.9942   4.8262   0.2356   5.1264   0.3438   4.5606   0.3234  251.477   8.5086  237.200   8.4832 14.27699 12.01499 
1 1 1   20    2   12 o  237.499   5.9763   4.5654   0.2281   4.3661   0.3151   4.7850   0.3306  231.404   8.4726  242.244   8.4934 -10.83946 11.99676 
1 1 1   20    2   13 o   49.217   14.908   0.2143   0.1281   0.3628   0.1845   0.0761   0.1780   62.635   17.598   40.940   16.832 21.69551 24.35121 
1 1 1   20    2   14 o   49.118   15.861   0.2318   0.1426   0.3365   0.1977   0.1183   0.2058   57.171   18.692   42.973   17.923 14.19790 25.89618 
1 1 1   20    2   15 o   53.587   15.600   0.3130   0.1425   0.1785   0.2031   0.4433   0.1999   42.364   17.747   60.251   18.698 -17.88693 25.77908 
1 1 1   20    2   16 o   46.580   16.045   0.2814   0.1455   0.1192   0.1995   0.4659   0.2127   35.824   16.200   54.255   19.343 -18.43134 25.23136 
1 1 1   20    2   17 o   45.484   16.506   0.3563   0.1557   0.4585   0.2270   0.2654   0.2140   43.190   18.454   35.993   16.470 7.197781 24.73470 
1 1 1   20    3    0 o  781.737   5.7023   49.125   0.7163   49.125   0.7163   49.125   0.7163  781.737   5.7023  781.737   5.7023 0.000000 0.000000 
1 1 1   20    3    1 o  236.480   4.2944   4.4944   0.1632   4.4058   0.2359   4.5757   0.2260  234.106   6.2715  238.584   5.8938 -4.477432 8.606308 
1 1 1   20    3    2 f  151.116   4.6874   1.8354   0.1138   1.8244   0.1619   1.8461   0.1601  150.640   6.6883  151.536   6.5733 -0.8958130 9.377671 
1 1 1   20    3    3 f  336.175   4.0769   9.0827   0.2202   8.9247   0.3090   9.2457   0.3140  333.201   5.7715  339.140   5.7610 -5.939117 8.154758 
1 1 1   20    3    4 o  323.154   4.7382   8.3936   0.2461   8.7227   0.3459   8.0564   0.3501  329.378   6.5345  316.535   6.8830 12.84253 9.490802 
1 1 1   20    3    5 o  680.074   4.5086   37.175   0.4927   37.818   0.7176   36.601   0.6778  685.803   6.5113  674.695   6.2511 11.10785 9.026320 
1 1 1   20    3    6 o  119.128   6.1210   1.1442   0.1168   1.2900   0.1653   0.9988   0.1650  126.359   8.1840  111.001   9.3381 15.35782 12.41691 
1 1 1   20    3    7 o  377.564   4.4263   11.460   0.2686   11.762   0.3799   11.158   0.3797  382.418   6.1821  372.459   6.3437 9.958862 8.857793 
1 1 1   20    3    8 o  519.442   4.5347   21.695   0.3785   21.847   0.5349   21.543   0.5357  521.071   6.3885  517.431   6.4426 3.639893 9.073025 
1 1 1   20    3    9 o  144.552   7.1315   1.6833   0.1657   1.7703   0.2301   1.5895   0.2387  147.761   9.7434  139.840   10.705 7.921341 14.47530 
1 1 1   20    3   10 o  238.231   5.5710   4.5717   0.2133   4.3252   0.2975   4.8324   0.3059  231.409   7.9991  244.637   7.7824 -13.22842 11.16026 
1 1 1   20    3   11 o  162.649   6.5615   2.1379   0.1715   2.0013   0.2379   2.2856   0.2474  156.599   9.5001  167.458   9.2297 -10.85876 13.24540 
1 1 1   20    3   12 o   71.557   11.854   0.4345   0.1315   0.5215   0.1851   0.3459   0.1869   77.316   15.442   62.499   17.768 14.81663 23.54087 
1 1 1   20    3   13 o  127.747   7.8491   1.3489   0.1604   1.1998   0.2194   1.5196   0.2349  118.470   11.678  133.859   11.017 -15.38940 16.05513 
1 1 1   20    3   14 o   60.612   15.043   0.3569   0.1458   0.3786   0.2049   0.3347   0.2076   59.666   18.988   56.280   19.168 3.386017 26.98116 
1 1 1   20    3   15 o   47.781   15.802   0.2541   0.1412   0.0210   0.1977   0.4968   0.2017   34.740   15.872   63.801   18.556 -29.06094 24.41770 
1 1 1   20    3   16 o   35.844   14.846   0.1402   0.1398  -0.0297   0.1871   0.3554   0.2105   30.072   14.283   47.142   18.683 -17.06981 23.51707 
1 1 1   20    3   17 o   32.345   14.873   0.1646   0.1774   0.0303   0.2481   0.3052   0.2538   29.310   14.476   35.284   16.723 -5.973459 22.11853 
1 1 1   20    4    0 o  907.105   5.8484   66.144   0.8524   66.144   0.8524   66.144   0.8524  907.105   5.8484  907.105   5.8484 0.000000 0.000000 
1 1 1   20    4    1 o  724.231   4.0303   42.153   0.4691   42.581   0.6668   41.734   0.6599  727.821   5.7015  720.546   5.6991 7.274597 8.061462 
1 1 1   20    4    2 f  373.699   4.0657   11.223   0.2442   11.337   0.3460   11.111   0.3445  375.537   5.7341  371.785   5.7668 3.752686 8.132380 
1 1 1   20    4    3 o  302.135   4.4654   7.3368   0.2168   7.4954   0.3061   7.1772   0.3071  305.341   6.2388  298.786   6.3960 6.554413 8.934843 
1 1 1   20    4    4 o  260.066   4.5767   5.4361   0.1913   5.4675   0.2681   5.4036   0.2729  260.774   6.3983  259.242   6.5515 1.531952 9.157521 
1 1 1   20    4    5 o  289.438   5.1534   6.7345   0.2397   6.3033   0.3315   7.2067   0.3470  279.950   7.3693  299.346   7.2128 -19.39584 10.31169 
1 1 1   20    4    6 o  595.818   4.7220   28.538   0.4521   28.668   0.6397   28.408   0.6391  597.031   6.6672  594.315   6.6919 2.715637 9.446346 
1 1 1   20    4    7 o   93.212   7.3960   0.7036   0.1099   0.6979   0.1488   0.7104   0.1630   92.510   10.177   93.215   11.096 -0.7047272 15.05620 
1 1 1   20    4    8 o  257.085   5.0648   5.3157   0.2092   5.2652   0.2936   5.3678   0.2983  255.738   7.1446  258.214   7.1880 -2.476334 10.13476 
1 1 1   20    4    9 o  249.393   5.7063   5.0067   0.2287   5.1181   0.3187   4.8885   0.3283  251.944   7.8727  246.178   8.2988 5.765732 11.43900 
1 1 1   20    4   10 o  278.625   5.7854   6.2566   0.2590   6.0793   0.3638   6.4389   0.3689  274.219   8.2559  282.238   8.1339 -8.018768 11.58961 
1 1 1   20    4   11 o  141.159   7.2041   1.6173   0.1629   1.5687   0.2291   1.6670   0.2316  138.264   10.388  142.612   10.171 -4.347549 14.53851 
1 1 1   20    4   12 o   49.689   14.364   0.2137   0.1212   0.1836   0.1711   0.2440   0.1717   48.611   17.344   53.509   17.414 -4.898067 24.57733 
1 1 1   20    4   13 o   98.237   8.9423   0.8093   0.1396   0.6753   0.1953   0.9495   0.1997   86.782   14.515  104.745   12.087 -17.96349 18.88857 
1 1 1   20    4   14 o   67.083   13.048   0.4209   0.1356   0.5594   0.1983   0.2994   0.1858   74.118   17.013   53.448   18.134 20.67002 24.86547 
1 1 1   20    4   15 o   46.922   15.474   0.2451   0.1354   0.4302   0.1958   0.0756   0.1874   58.470   18.557   36.228   16.091 22.24255 24.56230 
1 1 1   20    4   16 o   33.154   14.538   0.0947   0.1484   0.0772   0.1968   0.1177   0.2260   33.837   15.598   35.894   16.605 -2.056767 22.78233 
1 1 1   20    4   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    5    0 o  171.014   6.9180   2.3625   0.1894   2.3625   0.1894   2.3625   0.1894  171.014   6.9180  171.014   6.9180 0.000000 0.000000 
1 1 1   20    5    1 o  890.947   4.4597   63.797   0.6385   63.646   0.9017   63.949   0.9043  889.775   6.3060  891.888   6.3095 -2.112732 8.920555 
1 1 1   20    5    2 o  1008.09   4.5770   81.679   0.7415   81.012   1.0417   82.363   1.0556  1003.82   6.4579  1012.16   6.4898 -8.337097 9.155470 
1 1 1   20    5    3 o  499.630   4.2756   20.063   0.3433   20.156   0.4822   19.968   0.4888  500.718   5.9932  498.371   6.1030 2.347595 8.553684 
1 1 1   20    5    4 o  212.128   5.0407   3.6171   0.1718   3.6252   0.2405   3.6086   0.2456  212.324   7.0475  211.833   7.2157 0.4913788 10.08633 
1 1 1   20    5    5 o  600.031   4.4572   28.940   0.4298   28.973   0.6025   28.905   0.6132  600.267   6.2461  599.555   6.3649 0.7121582 8.917765 
1 1 1   20    5    6 o  573.625   4.2902   26.450   0.3955   26.908   0.5589   25.991   0.5596  578.447   6.0130  568.501   6.1256 9.945984 8.583663 
1 1 1   20    5    7 o  313.785   4.6759   7.9165   0.2358   8.0786   0.3330   7.7536   0.3339  316.881   6.5396  310.432   6.6929 6.449127 9.357433 
1 1 1   20    5    8 o  207.459   5.7163   3.4629   0.1906   3.2800   0.2619   3.6689   0.2779  201.767   8.0762  213.392   8.1032 -11.62444 11.44059 
1 1 1   20    5    9 o   91.439   9.6533   0.6832   0.1397   0.7278   0.1906   0.6314   0.2054   93.807   12.992   86.773   15.287 7.034660 20.06161 
1 1 1   20    5   10 o  113.606   8.2634   1.0496   0.1498   1.0133   0.2158   1.0833   0.2082  110.801   12.330  114.812   11.435 -4.011505 16.81598 
1 1 1   20    5   11 o   58.941   13.665   0.2985   0.1269   0.1659   0.1742   0.4487   0.1853   48.043   17.454   71.840   16.412 -23.79697 23.95839 
1 1 1   20    5   12 o   77.407   10.928   0.5060   0.1322   0.7505   0.1916   0.2840   0.1826   93.684   13.081   56.813   17.904 36.87077 22.17398 
1 1 1   20    5   13 o   64.111   13.937   0.3736   0.1395   0.4399   0.2014   0.3126   0.1934   67.330   18.186   57.161   18.472 10.16913 25.92184 
1 1 1   20    5   14 o   95.555   10.334   0.8095   0.1562   0.7258   0.2223   0.8911   0.2194   84.136   17.026   96.043   14.683 -11.90650 22.48247 
1 1 1   20    5   15 o   53.627   15.169   0.3177   0.1366   0.0243   0.1857   0.6632   0.2015   33.796   15.418   76.390   16.869 -42.59413 22.85350 
1 1 1   20    5   16 o   55.817   17.182   0.4299   0.1692   0.3879   0.2256   0.4839   0.2559   47.004   19.095   49.822   20.298 -2.818016 27.86806 
1 1 1   20    6    0 o  308.924   5.9061   7.6792   0.2930   7.6792   0.2930   7.6792   0.2930  308.924   5.9061  308.924   5.9061 0.000000 0.000000 
1 1 1   20    6    1 o  657.322   4.0879   34.725   0.4318   34.093   0.6050   35.381   0.6165  651.237   5.7807  663.430   5.7830 -12.19318 8.176714 
1 1 1   20    6    2 o  800.389   4.4500   51.488   0.5724   51.874   0.8293   51.138   0.7910  803.253   6.4243  797.553   6.1717 5.700195 8.908505 
1 1 1   20    6    3 o  523.385   4.2898   22.017   0.3608   21.884   0.5060   22.154   0.5146  521.730   6.0348  524.939   6.1008 -3.208496 8.581343 
1 1 1   20    6    4 o  764.730   4.6622   47.007   0.5729   47.465   0.8104   46.550   0.8101  768.299   6.5640  760.854   6.6258 7.445251 9.326633 
1 1 1   20    6    5 o  183.398   5.2911   2.7041   0.1559   2.6609   0.2152   2.7518   0.2262  181.879   7.3640  184.951   7.6120 -3.071259 10.59110 
1 1 1   20    6    6 o  341.241   4.5222   9.3611   0.2480   9.5254   0.3488   9.1933   0.3526  344.137   6.3075  338.075   6.4906 6.062042 9.050538 
1 1 1   20    6    7 f   28.583   12.251  -0.0062   0.1006   0.0379   0.1358  -0.0597   0.1496   36.161   14.767   32.140   14.321 4.020706 20.57110 
1 1 1   20    6    8 o  196.569   5.9878   3.1099   0.1891   2.8632   0.2613   3.3812   0.2741  188.440   8.6304  204.802   8.3282 -16.36238 11.99345 
1 1 1   20    6    9 o  365.048   5.2227   10.728   0.3064   11.228   0.4357   10.240   0.4309  373.101   7.2674  356.270   7.5261 16.83130 10.46219 
1 1 1   20    6   10 f   81.155   10.951   0.5456   0.1392   0.5494   0.1908   0.5413   0.2034   80.386   15.331   79.499   16.464 0.8868332 22.49655 
1 1 1   20    6   11 o   37.567   14.256   0.0869   0.1186   0.2181   0.1703  -0.0366   0.1653   51.813   17.361   34.563   15.242 17.25053 23.10298 
1 1 1   20    6   12 o   93.759   9.5427   0.7332   0.1418   0.6550   0.1903   0.8308   0.2126   86.707   14.143   97.989   13.889 -11.28274 19.82221 
1 1 1   20    6   13 o   35.809   15.019   0.0501   0.1457  -0.0813   0.2029   0.1899   0.2094   34.719   15.943   48.289   18.783 -13.57031 24.63697 
1 1 1   20    6   14 o   62.270   15.867   0.3987   0.1592   0.4818   0.2359   0.3293   0.2158   63.634   20.387   53.782   19.445 9.851761 28.17376 
1 1 1   20    6   15 o   65.530   13.816   0.4466   0.1409   0.3767   0.2019   0.5131   0.1968   53.170   18.854   64.303   18.215 -11.13240 26.21545 
1 1 1   20    6   16 o   45.125   15.805   0.2761   0.1415   0.2890   0.2036   0.2641   0.1968   42.166   17.722   41.121   17.360 1.045513 24.80836 
1 1 1   20    7    0 o  240.308   6.5746   4.6526   0.2535   4.6526   0.2535   4.6526   0.2535  240.308   6.5746  240.308   6.5746 0.000000 0.000000 
1 1 1   20    7    1 f  914.277   4.3248   67.183   0.6354   66.787   0.8770   67.620   0.9219  911.466   5.9877  917.111   6.2550 -5.645508 8.658967 
1 1 1   20    7    2 o  605.308   4.1106   29.447   0.3998   28.794   0.5594   30.130   0.5718  598.480   5.8162  612.203   5.8119 -13.72308 8.222300 
1 1 1   20    7    3 o  431.227   4.3277   14.946   0.2999   15.360   0.4255   14.537   0.4227  437.096   6.0582  425.221   6.1862 11.87512 8.658597 
1 1 1   20    7    4 o  588.374   4.4230   27.826   0.4182   27.610   0.5857   28.050   0.5973  585.986   6.2197  590.627   6.2934 -4.640564 8.848231 
1 1 1   20    7    5 o  217.448   4.8817   3.8012   0.1706   3.7158   0.2357   3.8951   0.2472  214.937   6.8246  220.056   6.9897 -5.119202 9.768866 
1 1 1   20    7    6 o  212.398   5.0884   3.6274   0.1737   3.6818   0.2420   3.5697   0.2494  213.914   7.0399  210.617   7.3688 3.297714 10.19116 
1 1 1   20    7    7 o  156.973   6.1100   1.9826   0.1541   2.1027   0.2152   1.8560   0.2209  161.348   8.3267  151.478   9.1168 9.869537 12.34701 
1 1 1   20    7    8 o  172.920   5.9377   2.4071   0.1650   2.3354   0.2299   2.4833   0.2370  170.161   8.4067  175.468   8.4036 -5.306671 11.88669 
1 1 1   20    7    9 o  110.151   8.4699   0.9863   0.1488   0.7781   0.2089   1.2008   0.2120   96.720   13.832  121.167   11.007 -24.44661 17.67686 
1 1 1   20    7   10 o  348.178   5.7154   9.7808   0.3198   10.001   0.4621   9.5785   0.4430  351.317   8.1856  343.877   8.0161 7.440125 11.45697 
1 1 1   20    7   11 o   57.557   13.676   0.2868   0.1246   0.2360   0.1744   0.3397   0.1781   53.267   17.564   62.161   17.230 -8.894108 24.60461 
1 1 1   20    7   12 o   62.659   13.018   0.3450   0.1268   0.4639   0.1789   0.2250   0.1798   71.621   15.952   51.375   17.824 20.24538 23.92037 
1 1 1   20    7   13 o   34.302   14.208   0.0540   0.1281   0.0664   0.1784   0.0408   0.1839   39.020   16.505   38.077   16.446 0.9423027 23.29954 
1 1 1   20    7   14 o   75.187   12.251   0.5304   0.1429   0.7534   0.2043   0.3167   0.2000   86.700   15.219   52.734   18.761 33.96607 24.15775 
1 1 1   20    7   15 o   35.252   14.507   0.1080   0.1324   0.1437   0.1881   0.0730   0.1863   38.939   16.724   35.559   15.901 3.380711 23.07644 
1 1 1   20    7   16 f   38.045   15.530   0.1985   0.1502   0.0773   0.2205   0.3032   0.2051   33.085   15.654   41.952   17.717 -8.866405 23.64160 
1 1 1   20    8    0 o  880.019   5.9809   62.261   0.8457   62.261   0.8457   62.261   0.8457  880.019   5.9809  880.019   5.9809 0.000000 0.000000 
1 1 1   20    8    1 o  737.899   4.3376   43.763   0.5144   44.042   0.7299   43.487   0.7249  740.142   6.1368  735.464   6.1337 4.678223 8.676544 
1 1 1   20    8    2 f  530.332   4.4094   22.606   0.3758   22.459   0.5185   22.768   0.5454  528.534   6.1045  532.135   6.3781 -3.601624 8.828649 
1 1 1   20    8    3 o  298.053   4.6007   7.1406   0.2204   7.2805   0.3294   7.0273   0.2964  300.890   6.8130  295.632   6.2398 5.258026 9.238641 
1 1 1   20    8    4 o  375.233   4.3616   11.318   0.2630   11.520   0.3699   11.111   0.3740  378.499   6.0816  371.715   6.2612 6.783691 8.728602 
1 1 1   20    8    5 o  634.084   4.3553   32.321   0.4438   32.094   0.6201   32.558   0.6354  631.717   6.1086  636.255   6.2143 -4.538025 8.713965 
1 1 1   20    8    6 o  292.845   4.9902   6.8960   0.2348   6.7089   0.3175   7.1221   0.3490  288.746   6.8420  297.475   7.3004 -8.729401 10.00541 
1 1 1   20    8    7 o  280.171   5.9958   6.3168   0.2699   6.2197   0.3767   6.4193   0.3870  277.800   8.4385  282.212   8.5341 -4.411926 12.00165 
1 1 1   20    8    8 o   74.895   10.892   0.4633   0.1273   0.4203   0.1692   0.5193   0.1931   70.480   15.373   78.417   15.865 -7.937187 22.09117 
1 1 1   20    8    9 o  121.334   8.3761   1.1962   0.1623   1.1098   0.2240   1.2916   0.2355  116.118   12.186  125.440   11.824 -9.322586 16.97974 
1 1 1   20    8   10 o  134.401   7.5305   1.4676   0.1620   1.4777   0.2218   1.4560   0.2371  134.209   10.367  132.989   11.198 1.220154 15.25984 
1 1 1   20    8   11 o   80.695   10.407   0.5445   0.1318   0.2378   0.1735   0.9635   0.2027   53.159   17.514  107.130   11.982 -53.97080 21.22025 
1 1 1   20    8   12 o   80.265   11.429   0.5539   0.1433   0.5423   0.2125   0.5635   0.1940   76.215   17.689   78.745   15.877 -2.529655 23.76936 
1 1 1   20    8   13 o   49.652   15.075   0.2352   0.1308   0.1373   0.1840   0.3354   0.1861   43.069   17.333   57.470   18.071 -14.40078 25.04006 
1 1 1   20    8   14 o   25.516   12.041  -0.0937   0.1289  -0.0268   0.1778  -0.1680   0.1873   32.603   14.953   28.739   13.822 3.863642 20.36316 
1 1 1   20    8   15 o   42.514   15.428   0.2046   0.1360   0.1287   0.1929   0.2796   0.1919   38.079   16.639   46.480   18.008 -8.401031 24.51773 
1 1 1   20    8   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9    0 o  767.425   5.9330   47.352   0.7316   47.352   0.7316   47.352   0.7316  767.425   5.9330  767.425   5.9330 0.000000 0.000000 
1 1 1   20    9    1 o  353.277   4.2612   10.031   0.2419   9.7778   0.3396   10.292   0.3447  348.734   6.0599  357.787   5.9950 -9.053467 8.524200 
1 1 1   20    9    2 o  286.115   4.4169   6.5799   0.2031   6.6181   0.2866   6.5413   0.2878  286.896   6.2171  285.224   6.2784 1.672333 8.835789 
1 1 1   20    9    3 o  419.515   4.2851   14.146   0.2889   14.444   0.4079   13.846   0.4091  423.841   5.9895  414.963   6.1354 8.878601 8.574225 
1 1 1   20    9    4 f  665.308   4.3249   35.581   0.4624   35.326   0.6468   35.847   0.6612  662.784   6.0731  667.643   6.1632 -4.858948 8.652560 
1 1 1   20    9    5 o  166.402   5.8366   2.2270   0.1561   2.1825   0.2232   2.2695   0.2183  164.428   8.4750  167.912   8.0921 -3.484467 11.71783 
1 1 1   20    9    6 o  355.363   5.7806   10.159   0.3301   10.240   0.4868   10.090   0.4491  356.530   8.4967  353.967   7.8961 2.562622 11.59924 
1 1 1   20    9    7 o   78.379   11.043   0.5062   0.1352   0.4392   0.1957   0.5675   0.1871   71.986   17.161   82.401   14.667 -10.41573 22.57440 
1 1 1   20    9    8 o   69.347   11.554   0.4003   0.1242   0.3961   0.1733   0.4047   0.1781   68.251   16.071   68.960   16.327 -0.7092972 22.90916 
1 1 1   20    9    9 o   77.649   10.809   0.4995   0.1312   0.4953   0.1809   0.5041   0.1906   76.298   15.290   76.841   15.955 -0.5429230 22.09826 
1 1 1   20    9   10 f   72.187   11.635   0.4379   0.1304   0.5750   0.1939   0.3249   0.1761   81.857   15.304   61.216   17.196 20.64013 23.01950 
1 1 1   20    9   11 o   55.885   14.318   0.2745   0.1292   0.4235   0.1822   0.1239   0.1831   68.803   16.656   44.931   17.541 23.87189 24.18895 
1 1 1   20    9   12 o   73.954   13.901   0.4900   0.1591   0.2430   0.2121   0.8084   0.2408   52.707   19.243   93.648   16.607 -40.94120 25.41830 
1 1 1   20    9   13 o   32.000   14.193  -0.0045   0.1453  -0.1158   0.1971   0.1280   0.2151   32.214   15.103   43.547   18.254 -11.33303 23.69176 
1 1 1   20    9   14 o   46.530   16.074   0.2298   0.1461   0.0267   0.1965   0.4807   0.2185   35.803   16.145   62.992   19.545 -27.18854 25.35098 
1 1 1   20    9   15 o   80.304   12.822   0.6562   0.1599   0.5818   0.2238   0.7336   0.2285   64.703   19.732   75.670   18.859 -10.96710 27.29502 
1 1 1   20   10    0 o   62.738   18.800   0.3920   0.1651   0.3920   0.1651   0.3920   0.1651   62.738   18.800   62.738   18.800 0.000000 0.000000 
1 1 1   20   10    1 o  295.198   5.0778   7.0052   0.2409   7.4116   0.3219   6.4879   0.3632  303.589   6.5977  283.989   7.9577 19.59940 10.33698 
1 1 1   20   10    2 o  292.630   4.7784   6.8836   0.2247   6.6859   0.2979   7.1444   0.3422  288.343   6.4300  298.037   7.1450 -9.693756 9.612268 
1 1 1   20   10    3 o  283.400   4.7554   6.4565   0.2166   6.5537   0.2956   6.3439   0.3182  285.465   6.4442  280.832   7.0504 4.632385 9.551703 
1 1 1   20   10    4 o  333.361   4.7252   8.9344   0.2531   8.7649   0.3414   9.1412   0.3772  330.103   6.4358  337.083   6.9642 -6.980408 9.482632 
1 1 1   20   10    5 o  236.762   5.6813   4.5088   0.2162   4.8866   0.3070   4.1373   0.3044  246.372   7.7543  226.663   8.3569 19.70976 11.40033 
1 1 1   20   10    6 o  215.497   6.0601   3.7371   0.2099   3.7726   0.3050   3.7053   0.2892  216.332   8.7727  214.423   8.3937 1.909103 12.14138 
1 1 1   20   10    7 o  352.443   5.1126   9.9959   0.2896   10.082   0.4065   9.9075   0.4126  353.694   7.1518  350.602   7.3228 3.092102 10.23581 
1 1 1   20   10    8 f   67.437   12.691   0.3820   0.1325   0.3815   0.1750   0.3826   0.2028   66.866   16.407   66.996   18.315 -0.1298904 24.58890 
1 1 1   20   10    9 f   61.465   13.687   0.3221   0.1317   0.4655   0.1687   0.0980   0.2109   73.938   14.714   46.487   18.608 27.45082 23.72250 
1 1 1   20   10   10 o   89.910   9.9714   0.6693   0.1416   0.6130   0.1960   0.7308   0.2049   84.463   14.992   92.680   14.210 -8.217049 20.65643 
1 1 1   20   10   11 o  177.082   6.4547   2.5524   0.1837   2.6867   0.2613   2.4211   0.2583  180.590   9.0032  170.984   9.4362 9.605255 13.04221 
1 1 1   20   10   12 o   85.100   10.831   0.6249   0.1448   0.3062   0.1972   0.9974   0.2132   56.544   18.676  106.509   12.705 -49.96464 22.58793 
1 1 1   20   10   13 o   55.830   15.163   0.3074   0.1396   0.3902   0.2004   0.2294   0.1944   60.272   18.723   48.446   18.286 11.82594 26.17083 
1 1 1   20   10   14 o   30.252   13.549   0.0013   0.1358  -0.0071   0.1926   0.0096   0.1915   34.123   15.619   34.704   15.765 -0.5806580 22.19183 
1 1 1   20   10   15 o   70.592   14.240   0.5422   0.1560   0.4645   0.2185   0.6229   0.2227   55.562   19.624   66.700   19.530 -11.13884 27.68565 
1 1 1   20   11    0 o  273.060   6.5001   6.0057   0.2849   6.0057   0.2849   6.0057   0.2849  273.060   6.5001  273.060   6.5001 0.000000 0.000000 
1 1 1   20   11    1 o  174.554   6.2923   2.4503   0.1765   2.7061   0.2313   2.0934   0.2731  183.398   7.8475  160.869   10.625 22.52919 13.20904 
1 1 1   20   11    2 o  574.766   4.7170   26.557   0.4357   26.956   0.5966   26.102   0.6378  578.938   6.4126  569.645   6.9671 9.293091 9.468976 
1 1 1   20   11    3 o  389.287   4.5668   12.183   0.2857   12.255   0.3898   12.099   0.4200  390.353   6.2133  387.820   6.7390 2.532959 9.166203 
1 1 1   20   11    4 o  361.583   4.5678   10.512   0.2654   10.434   0.3715   10.593   0.3794  360.134   6.4187  362.855   6.5059 -2.720551 9.139322 
1 1 1   20   11    5 o  421.080   5.5117   14.263   0.3730   14.601   0.5223   13.911   0.5328  425.817   7.6327  415.591   7.9772 10.22559 11.04056 
1 1 1   20   11    6 o   85.056   10.202   0.5926   0.1367   0.7409   0.1960   0.4522   0.1907   94.721   13.237   73.092   16.610 21.62828 21.23947 
1 1 1   20   11    7 f  182.023   6.2329   2.6692   0.1823   2.3980   0.2547   2.9541   0.2611  172.012   9.2485  191.277   8.4937 -19.26450 12.55697 
1 1 1   20   11    8 o  276.486   5.2687   6.1584   0.2341   6.2102   0.3360   6.1096   0.3264  277.264   7.5405  275.038   7.3838 2.226379 10.55365 
1 1 1   20   11    9 o  309.724   5.5899   7.7416   0.2782   7.4902   0.3847   8.0173   0.4029  304.002   7.8743  314.484   7.9720 -10.48218 11.20522 
1 1 1   20   11   10 o   67.293   11.957   0.3855   0.1246   0.5188   0.1832   0.2707   0.1699   77.195   15.306   55.957   17.215 21.23882 23.03549 
1 1 1   20   11   11 o   70.523   11.764   0.4290   0.1286   0.3025   0.1835   0.5513   0.1804   57.634   17.914   78.758   14.796 -21.12407 23.23425 
1 1 1   20   11   12 o   62.234   13.234   0.3526   0.1283   0.4126   0.1798   0.2905   0.1830   65.235   16.987   54.807   17.988 10.42805 24.74099 
1 1 1   20   11   13 o   33.828   14.029   0.0621   0.1251  -0.3044   0.1726   0.4675   0.1815   24.573   12.125   67.484   16.803 -42.91084 20.72114 
1 1 1   20   11   14 o   77.907   12.665   0.5853   0.1531   0.5971   0.2171   0.5737   0.2160   71.521   18.684   69.795   18.824 1.725822 26.52229 
1 1 1   20   11   15 o   47.711   24.075   1.4490   0.8709   1.4490   0.8709   0.0000   0.0000   47.711   24.075  ?   ?  0.000000 24.07529 
1 1 1   20   12    0 o  440.971   6.1219   15.646   0.4336   15.646   0.4336   15.646   0.4336  440.971   6.1219  440.971   6.1219 0.000000 0.000000 
1 1 1   20   12    1 o  614.394   4.5323   30.346   0.4475   30.661   0.6368   30.038   0.6290  617.417   6.4181  611.117   6.4045 6.299927 9.066932 
1 1 1   20   12    2 o  667.751   4.2969   35.845   0.4611   35.946   0.6509   35.743   0.6532  668.528   6.0588  666.634   6.0979 1.894226 8.596092 
1 1 1   20   12    3 o  404.736   4.6623   13.171   0.3032   13.724   0.4533   12.723   0.4079  412.987   6.8308  397.683   6.3832 15.30350 9.349068 
1 1 1   20   12    4 o  345.620   5.1141   9.6071   0.2840   9.8066   0.3964   9.3966   0.4072  349.040   7.0676  341.634   7.4167 7.405762 10.24490 
1 1 1   20   12    5 o   92.095   8.9570   0.6904   0.1309   0.5669   0.1702   0.8688   0.2047   82.661   13.263  102.859   12.651 -20.19747 18.32914 
1 1 1   20   12    6 o  146.223   6.7538   1.7225   0.1587   1.7758   0.2290   1.6733   0.2202  147.947   9.6842  143.607   9.5951 4.340256 13.63267 
1 1 1   20   12    7 o  150.529   6.5255   1.8267   0.1579   1.9989   0.2315   1.6773   0.2158  156.936   9.2219  143.681   9.3962 13.25471 13.16556 
1 1 1   20   12    8 o  114.864   7.3082   1.0706   0.1342   1.0110   0.1844   1.1378   0.1957  111.029   10.456  117.845   10.443 -6.816505 14.77780 
1 1 1   20   12    9 f   69.808   11.524   0.4099   0.1248   0.5748   0.1706   0.2205   0.1829   82.427   13.337   52.649   17.992 29.77765 22.39610 
1 1 1   20   12   10 o  117.772   8.3849   1.1402   0.1577   1.1988   0.2356   1.0927   0.2122  119.183   12.485  114.051   11.745 5.131836 17.14086 
1 1 1   20   12   11 o   98.538   10.573   0.8241   0.1648   0.9123   0.2350   0.7387   0.2312  101.245   14.889   89.889   16.616 11.35556 22.31102 
1 1 1   20   12   12 f   43.576   16.043   0.1623   0.1478   0.1786   0.2094   0.1461   0.2088   47.017   18.632   45.112   18.353 1.905544 26.15307 
1 1 1   20   12   13 o   45.248   15.619   0.2002   0.1380   0.0036   0.2017   0.3729   0.1891   36.311   16.367   58.679   18.178 -22.36839 24.46059 
1 1 1   20   12   14 o   43.782   15.885   0.2055   0.1442   0.0945   0.2101   0.3043   0.1982   38.582   17.092   49.986   18.543 -11.40390 25.21901 
1 1 1   20   13    0 o  151.329   7.9799   1.8584   0.1928   1.8584   0.1928   1.8584   0.1928  151.329   7.9799  151.329   7.9799 0.000000 0.000000 
1 1 1   20   13    1 o  434.025   4.4723   15.145   0.3119   15.111   0.4245   15.185   0.4599  433.424   6.0951  434.448   6.5867 -1.023712 8.974174 
1 1 1   20   13    2 o   54.277   11.978   0.2471   0.1017   0.2924   0.1364   0.1903   0.1526   58.970   14.493   49.679   16.428 9.290855 21.90740 
1 1 1   20   13    3 o  206.674   6.3030   3.4370   0.2093   3.6314   0.3107   3.2755   0.2833  212.272   9.1095  201.624   8.7422 10.64740 12.62576 
1 1 1   20   13    4 o  255.757   5.2765   5.2621   0.2169   5.1083   0.3091   5.4112   0.3043  251.826   7.6381  259.212   7.3062 -7.386169 10.56983 
1 1 1   20   13    5 o  168.604   6.3117   2.2890   0.1710   2.1972   0.2448   2.3765   0.2390  164.727   9.2851  171.414   8.7055 -6.686966 12.72787 
1 1 1   20   13    6 o  143.091   6.8857   1.6505   0.1583   1.7725   0.2301   1.5409   0.2182  147.728   9.7478  137.666   9.9299 10.06267 13.91479 
1 1 1   20   13    7 o  225.454   5.4894   4.0954   0.1989   4.0354   0.2807   4.1558   0.2818  223.481   7.8174  226.803   7.7313 -3.322388 10.99470 
1 1 1   20   13    8 f   73.732   10.017   0.4503   0.1156   0.3858   0.1568   0.5271   0.1712   67.080   14.927   78.901   14.016 -11.82123 20.47626 
1 1 1   20   13    9 o   99.446   8.0178   0.8096   0.1270   0.9716   0.1782   0.6421   0.1812  108.370   10.357   86.976   13.394 21.39394 16.93136 
1 1 1   20   13   10 o   33.036   13.556   0.0396   0.1152   0.0025   0.1657   0.0743   0.1602   36.064   15.592   39.747   16.109 -3.683105 22.41932 
1 1 1   20   13   11 o   49.589   14.998   0.2230   0.1297   0.2468   0.1762   0.1949   0.1916   52.136   17.660   48.691   18.198 3.444897 25.35837 
1 1 1   20   13   12 o   60.605   14.126   0.3454   0.1350   0.3009   0.2010   0.3821   0.1823   54.627   18.855   61.602   17.559 -6.974995 25.76476 
1 1 1   20   13   13 o   35.821   14.673   0.0843   0.1346  -0.0369   0.1907   0.2046   0.1901   33.818   15.502   45.980   17.893 -12.16200 23.67428 
1 1 1   20   13   14 o   57.501   15.933   0.3703   0.1523   0.6197   0.2211   0.1451   0.2101   70.747   19.033   40.178   17.464 30.56883 25.83140 
1 1 1   20   14    0 o  601.535   8.4365   29.159   0.8152   29.159   0.8152   29.159   0.8152  601.535   8.4365  601.535   8.4365 0.000000 0.000000 
1 1 1   20   14    1 o  466.634   5.1354   17.513   0.3851   17.194   0.5622   17.794   0.5286  462.109   7.5702  470.184   6.9957 -8.074310 10.30766 
1 1 1   20   14    2 o  341.341   5.6045   9.3732   0.3074   9.4138   0.4262   9.3292   0.4439  341.888   7.7574  340.312   8.1164 1.576660 11.22738 
1 1 1   20   14    3 o  592.687   4.5425   28.250   0.4326   28.408   0.5937   28.072   0.6317  594.102   6.2190  590.510   6.6572 3.591248 9.110107 
1 1 1   20   14    4 f  153.021   6.3241   1.8853   0.1555   1.9058   0.2175   1.8638   0.2225  153.448   8.8573  151.701   9.1683 1.746490 12.74793 
1 1 1   20   14    5 o  186.042   6.0505   2.7874   0.1809   2.9463   0.2552   2.6271   0.2564  191.077   8.3121  180.375   8.8459 10.70149 12.13840 
1 1 1   20   14    6 o  136.324   6.5270   1.4984   0.1430   1.6148   0.2029   1.3835   0.2015  141.023   8.9997  130.375   9.6891 10.64821 13.22401 
1 1 1   20   14    7 o  250.991   5.5660   5.0788   0.2245   5.3975   0.3133   4.7426   0.3218  258.385   7.5465  242.051   8.2730 16.33426 11.19788 
1 1 1   20   14    8 o  162.572   6.5175   2.1377   0.1703   1.9469   0.2403   2.3302   0.2413  154.230   9.7437  169.025   8.9170 -14.79523 13.20807 
1 1 1   20   14    9 o  107.639   8.1341   0.9504   0.1397   1.3073   0.1988   0.6027   0.1962  125.753   9.9177   83.267   15.228 42.48607 18.17257 
1 1 1   20   14   10 o   53.245   15.622   0.2536   0.1424   0.2330   0.2005   0.2746   0.2022   52.647   18.779   55.729   18.919 -3.082092 26.65660 
1 1 1   20   14   11 o   32.033   13.702   0.0182   0.1254  -0.0176   0.1766   0.0546   0.1781   35.164   15.620   38.899   16.473 -3.734901 22.70089 
1 1 1   20   14   12 o   61.067   13.621   0.3489   0.1303   0.3488   0.1881   0.3490   0.1806   58.311   18.140   58.577   17.695 -0.2662392 25.34094 
1 1 1   20   14   13 o   47.783   15.795   0.2332   0.1410   0.3017   0.2026   0.1687   0.1964   52.121   18.844   43.590   17.775 8.531120 25.90421 
1 1 1   20   14   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   15    0 o  251.040   6.5135   5.0828   0.2624   5.0828   0.2624   5.0828   0.2624  251.040   6.5135  251.040   6.5135 0.000000 0.000000 
1 1 1   20   15    1 o  188.998   5.3844   2.8737   0.1635   2.8342   0.2285   2.9152   0.2341  187.577   7.5805  190.236   7.6592 -2.659424 10.77625 
1 1 1   20   15    2 o  242.185   5.2446   4.7188   0.2041   4.8134   0.2919   4.6284   0.2855  244.442   7.4314  239.700   7.4121 4.741776 10.49592 
1 1 1   20   15    3 o  249.166   5.4596   4.9961   0.2186   5.2384   0.3083   4.7512   0.3100  254.957   7.5251  242.772   7.9461 12.18484 10.94383 
1 1 1   20   15    4 o  483.952   5.2825   18.851   0.4108   19.182   0.6185   18.589   0.5496  487.675   7.8920  480.252   7.1212 7.423340 10.62992 
1 1 1   20   15    5 o  159.139   5.8708   2.0401   0.1501   1.8828   0.2082   2.2105   0.2167  152.429   8.5338  165.457   8.1504 -13.02817 11.80061 
1 1 1   20   15    6 o  209.113   5.4074   3.5234   0.1817   3.6800   0.2567   3.3663   0.2572  213.434   7.4857  204.083   7.8427 9.351761 10.84177 
1 1 1   20   15    7 o  116.871   7.5199   1.1101   0.1405   1.1373   0.1914   1.0782   0.2069  117.748   10.214  114.329   11.413 3.418831 15.31637 
1 1 1   20   15    8 o  229.214   6.7082   4.2572   0.2471   4.4010   0.3498   4.1140   0.3491  232.126   9.3764  224.305   9.6856 7.820129 13.48065 
1 1 1   20   15    9 o   87.102   9.1173   0.6298   0.1257   0.5132   0.1803   0.7401   0.1754   76.373   15.226   93.491   11.948 -17.11866 19.35406 
1 1 1   20   15   10 o   50.152   14.471   0.2252   0.1231   0.2137   0.1699   0.2379   0.1786   49.841   17.325   51.985   17.780 -2.144619 24.82530 
1 1 1   20   15   11 o   74.972   12.136   0.4977   0.1412   0.5385   0.1889   0.4459   0.2127   75.606   16.040   66.821   18.940 8.785583 24.81940 
1 1 1   20   15   12 o   65.763   13.958   0.4070   0.1429   0.3140   0.1955   0.5139   0.2095   55.207   18.604   70.527   18.322 -15.31961 26.11144 
1 1 1   20   15   13 o   44.333   16.563   0.1987   0.1587   0.3314   0.2154   0.0411   0.2347   53.122   19.393   38.758   17.545 14.36422 26.15192 
1 1 1   20   16    0 o  170.214   7.4834   2.3480   0.2038   2.3480   0.2038   2.3480   0.2038  170.214   7.4834  170.214   7.4834 0.000000 0.000000 
1 1 1   20   16    1 o  338.851   4.7974   9.2367   0.2612   9.5551   0.3587   8.8774   0.3811  344.472   6.4806  331.953   7.1451 12.51877 9.646236 
1 1 1   20   16    2 o  320.588   4.7674   8.2684   0.2456   8.0858   0.3461   8.4538   0.3486  316.822   6.7970  323.964   6.6968 -7.142334 9.541794 
1 1 1   20   16    3 o  198.306   5.6301   3.1660   0.1794   3.2739   0.2545   3.0593   0.2530  201.470   7.8597  194.734   8.0849 6.736603 11.27569 
1 1 1   20   16    4 o   82.834   9.1339   0.5613   0.1196   0.8148   0.1767   0.3473   0.1624   99.633   11.235   63.920   15.877 35.71332 19.44983 
1 1 1   20   16    5 o  121.919   6.6717   1.2026   0.1302   1.1057   0.1845   1.2989   0.1838  116.377   9.9615  126.350   9.1141 -9.973618 13.50178 
1 1 1   20   16    6 o  152.300   6.1526   1.8720   0.1506   1.8855   0.2156   1.8591   0.2104  152.240   8.8523  151.203   8.6947 1.037430 12.40806 
1 1 1   20   16    7 o  193.755   5.9961   3.0337   0.1867   3.1655   0.2810   2.9296   0.2498  197.251   8.8647  189.934   8.1844 7.317307 12.06510 
1 1 1   20   16    8 o   55.165   13.530   0.2642   0.1190   0.3763   0.1759   0.1695   0.1617   65.206   16.709   47.181   16.858 18.02407 23.73590 
1 1 1   20   16    9 o   70.282   11.936   0.4248   0.1300   0.6073   0.1859   0.2500   0.1819   83.255   14.415   53.682   17.943 29.57281 23.01616 
1 1 1   20   16   10 f   88.094   10.053   0.6586   0.1398   0.6401   0.2007   0.6760   0.1948   83.978   15.440   86.946   14.448 -2.967773 21.14534 
1 1 1   20   16   11 o   63.457   14.638   0.3753   0.1462   0.4562   0.2097   0.2987   0.2040   67.481   18.693   55.345   19.001 12.13546 26.65505 
1 1 1   20   16   12 o   61.459   13.976   0.3593   0.1349   0.2038   0.1919   0.5114   0.1898   46.971   18.060   71.309   16.830 -24.33814 24.68643 
1 1 1   20   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   17    0 o   92.823   9.0930   0.7155   0.1326   0.7155   0.1326   0.7155   0.1326   92.823   9.0930   92.823   9.0930 0.000000 0.000000 
1 1 1   20   17    1 o   39.675   11.149   0.1309   0.0740   0.1723   0.1068   0.0927   0.1027   45.734   13.564   37.066   13.411 8.667820 19.07468 
1 1 1   20   17    2 o  142.602   5.4666   1.6372   0.1253   1.7680   0.1781   1.5092   0.1762  147.867   7.5212  136.520   8.0678 11.34631 11.02985 
1 1 1   20   17    3 f  192.868   5.2213   2.9949   0.1618   3.2112   0.2241   2.7592   0.2340  199.547   6.9877  184.883   7.8747 14.66458 10.52798 
1 1 1   20   17    4 o  170.268   5.6037   2.3359   0.1533   2.3413   0.2097   2.3297   0.2248  170.260   7.6629  169.767   8.2403 0.4927063 11.25262 
1 1 1   20   17    5 o   36.110   12.768   0.0934   0.0925   0.1499   0.1311   0.0374   0.1306   44.410   15.230   35.238   14.445 9.171379 20.99092 
1 1 1   20   17    6 f   47.142   12.826   0.1888   0.0997   0.4353   0.1444  -0.0364   0.1380   71.708   13.008   31.503   13.908 40.20485 19.04339 
1 1 1   20   17    7 o  104.701   7.5558   0.8950   0.1263   0.8829   0.1783   0.9072   0.1789  103.105   10.925  104.569   10.802 -1.463875 15.36370 
1 1 1   20   17    8 o  118.842   7.6217   1.1567   0.1448   0.9679   0.1971   1.3779   0.2133  107.298   11.619  128.740   10.401 -21.44225 15.59451 
1 1 1   20   17    9 o   65.897   12.484   0.3788   0.1274   0.2017   0.1798   0.5572   0.1805   49.544   17.769   79.224   14.717 -29.67977 23.07241 
1 1 1   20   17   10 o  127.096   8.0772   1.3428   0.1641   1.3504   0.2356   1.3356   0.2287  125.096   11.862  124.623   11.552 0.4728317 16.55797 
1 1 1   20   17   11 o   34.252   14.180   0.0531   0.1275   0.1147   0.1744  -0.0176   0.1869   41.675   16.836   35.670   15.941 6.004566 23.18560 
1 1 1   20   17   12 o   21.607   10.620  -0.2252   0.1283  -0.0094   0.1827  -0.4352   0.1802   34.603   15.589   22.850   11.451 11.75323 19.34288 
1 1 1   20   18    0 o   85.243   9.3916   0.6088   0.1247   0.6088   0.1247   0.6088   0.1247   85.243   9.3916   85.243   9.3916 0.000000 0.000000 
1 1 1   20   18    1 o   69.894   7.3358   0.3984   0.0812   0.3077   0.1155   0.4868   0.1140   60.464   12.310   77.016   9.4100 -16.55216 15.49488 
1 1 1   20   18    2 o  178.245   5.5894   2.5593   0.1601   2.9154   0.2484   2.3062   0.2094  189.971   8.1364  169.008   7.7102 20.96295 11.20932 
1 1 1   20   18    3 o  155.487   5.7031   1.9484   0.1425   2.2492   0.2080   1.6822   0.1956  166.848   7.7568  143.967   8.4941 22.88133 11.50291 
1 1 1   20   18    4 o  121.885   6.5176   1.2026   0.1272   1.4396   0.1701   0.9023   0.1915  133.154   7.9881  104.591   11.589 28.56284 14.07562 
1 1 1   20   18    5 f  171.641   5.5753   2.3771   0.1538   2.2448   0.2173   2.5100   0.2177  166.402   8.1252  176.039   7.6951 -9.636536 11.19078 
1 1 1   20   18    6 o   94.431   8.1752   0.7301   0.1228   0.7821   0.1803   0.6851   0.1678   96.817   11.838   90.536   11.812 6.280998 16.72346 
1 1 1   20   18    7 o   59.382   12.203   0.3028   0.1126   0.2774   0.1562   0.3303   0.1623   56.338   16.314   61.194   16.239 -4.855614 23.01896 
1 1 1   20   18    8 o   76.443   10.112   0.4916   0.1212   0.4602   0.1700   0.5240   0.1727   72.043   15.167   77.309   14.434 -5.266388 20.93748 
1 1 1   20   18    9 o  121.863   7.4802   1.2237   0.1458   1.3867   0.2116   1.0765   0.2011  128.336   10.349  112.497   11.276 15.83936 15.30532 
1 1 1   20   18   10 o   92.865   9.6879   0.7315   0.1424   0.6887   0.2050   0.7714   0.1980   86.884   15.241   93.114   13.640 -6.230309 20.45314 
1 1 1   20   18   11 o   38.934   14.808   0.1169   0.1281   0.1794   0.1898   0.0647   0.1736   46.244   17.913   38.448   16.273 7.796085 24.20086 
1 1 1   20   18   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   19    0 o  190.641   6.9832   2.9469   0.2133   2.9469   0.2133   2.9469   0.2133  190.641   6.9832  190.641   6.9832 0.000000 0.000000 
1 1 1   20   19    1 o  167.226   6.3656   2.2556   0.1711   2.3210   0.2233   2.1627   0.2661  169.419   8.2029  162.946   10.213 6.472809 13.09972 
1 1 1   20   19    2 o  182.923   5.8077   2.6978   0.1707   2.9129   0.2271   2.4185   0.2589  189.865   7.4439  172.471   9.3747 17.39363 11.97065 
1 1 1   20   19    3 o  196.780   5.4822   3.1221   0.1734   3.2545   0.2627   3.0200   0.2307  200.490   8.1552  193.258   7.4285 7.231659 11.03137 
1 1 1   20   19    4 o  199.879   5.5105   3.2233   0.1770   3.2603   0.2472   3.1843   0.2536  200.641   7.6658  198.226   7.9609 2.414749 11.05166 
1 1 1   20   19    5 o   78.405   9.3852   0.5079   0.1159   0.6435   0.1718   0.3948   0.1570   87.535   12.578   67.644   14.848 19.89078 19.45918 
1 1 1   20   19    6 o   50.303   13.738   0.2182   0.1142   0.2431   0.1586   0.1914   0.1645   53.409   16.668   49.198   17.051 4.211422 23.84481 
1 1 1   20   19    7 o   61.657   12.028   0.3269   0.1149   0.3630   0.1610   0.2895   0.1640   63.945   15.768   57.215   16.761 6.729923 23.01185 
1 1 1   20   19    8 o   31.655   12.967   0.0374   0.1051   0.0311   0.1537   0.0429   0.1441   36.350   15.345   36.134   15.027 0.2162857 21.47759 
1 1 1   20   19    9 o   45.847   14.480   0.1843   0.1193   0.1074   0.1725   0.2550   0.1653   42.213   16.853   53.092   17.071 -10.87850 23.98870 
1 1 1   20   19   10 o   36.766   14.179   0.0922   0.1185   0.1554   0.1724   0.0356   0.1632   44.779   17.142   36.652   15.655 8.126682 23.21446 
1 1 1   20   19   11 o   57.903   15.095   0.3243   0.1419   0.3187   0.1952   0.3306   0.2067   55.659   18.589   56.366   19.126 -0.7066765 26.67143 
1 1 1   20   20    0 o  250.196   10.345   5.1288   0.4143   5.1288   0.4143   5.1288   0.4143  250.196   10.345  250.196   10.345 0.000000 0.000000 
1 1 1   20   20    1 o  208.257   6.3850   3.5017   0.2137   3.5990   0.2979   3.3984   0.3067  210.679   8.7981  204.607   9.3285 6.071960 12.82295 
1 1 1   20   20    2 o  171.094   6.5144   2.3647   0.1791   2.7098   0.2791   2.1231   0.2336  182.350   9.5574  161.474   9.0368 20.87619 13.15325 
1 1 1   20   20    3 o   89.839   6.5171   0.6558   0.0934   0.5910   0.1333   0.7184   0.1311   84.606   9.9949   93.644   8.8137 -9.037140 13.32588 
1 1 1   20   20    4 o  276.759   6.2402   6.1937   0.2775   5.5915   0.4025   6.7396   0.3832  261.842   9.5655  288.004   8.2796 -26.16245 12.65113 
1 1 1   20   20    5 o  104.356   7.4959   0.8891   0.1249   0.9344   0.1816   0.8485   0.1720  106.118   10.801  101.088   10.751 5.030106 15.23907 
1 1 1   20   20    6 o  108.372   7.7107   0.9617   0.1334   1.2651   0.1933   0.6857   0.1844  123.700   9.8032   89.694   13.185 34.00600 16.43010 
1 1 1   20   20    7 o   60.190   12.628   0.3149   0.1182   0.2135   0.1800   0.3919   0.1569   50.965   17.826   66.487   15.033 -15.52220 23.31865 
1 1 1   20   20    8 o   82.658   10.013   0.5758   0.1303   0.6816   0.1752   0.4450   0.1948   88.893   12.621   69.478   17.469 19.41547 21.55112 
1 1 1   20   20    9 o   49.778   14.083   0.2227   0.1177   0.2958   0.1689   0.1537   0.1641   56.502   17.121   44.798   16.824 11.70434 24.00371 
1 1 1   20   20   10 o   49.005   14.681   0.2222   0.1247   0.2615   0.1778   0.1841   0.1750   52.533   17.740   46.578   17.393 5.954727 24.84408 
1 1 1   20   21    0 o  224.139   12.531   4.1839   0.4481   4.1839   0.4481   4.1839   0.4481  224.139   12.531  224.139   12.531 0.000000 0.000000 
1 1 1   20   21    1 o  120.076   8.3402   1.1756   0.1599   1.4562   0.3230   1.0845   0.1841  131.515   15.588  114.917   10.070 16.59762 18.55737 
1 1 1   20   21    2 o   66.102   10.792   0.3661   0.1107   0.3398   0.1519   0.3959   0.1616   62.715   15.223   67.740   15.220 -5.025707 21.52652 
1 1 1   20   21    3 f  192.690   5.8225   3.0005   0.1803   2.9920   0.2274   3.0148   0.2959  192.089   7.3659  192.214   9.5797 -0.1248474 12.08411 
1 1 1   20   21    4 o   60.788   9.5530   0.3090   0.0902   0.2915   0.1298   0.3255   0.1255   58.012   14.072   61.540   13.094 -3.527981 19.22120 
1 1 1   20   21    5 o  129.511   6.2996   1.3598   0.1311   1.4458   0.1862   1.2751   0.1847  132.720   8.7786  124.438   9.3021 8.281731 12.79038 
1 1 1   20   21    6 o  115.160   7.8382   1.0877   0.1442   1.1271   0.2086   1.0516   0.1995  115.981   11.340  112.040   11.231 3.940834 15.96038 
1 1 1   20   21    7 o   49.661   13.417   0.2164   0.1096   0.2669   0.1610   0.1727   0.1497   54.828   16.736   46.309   16.254 8.519024 23.32987 
1 1 1   20   21    8 o   62.393   13.628   0.3453   0.1328   0.2356   0.1797   0.4773   0.1971   52.083   17.836   71.942   17.269 -19.85950 24.82636 
1 1 1   20   21    9 o   47.257   14.222   0.2006   0.1168   0.1823   0.1685   0.2176   0.1622   46.882   17.145   49.477   16.942 -2.594757 24.10392 
1 1 1   20   21   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   22    0 o  179.141   11.536   2.6840   0.3289   2.6840   0.3289   2.6840   0.3289  179.141   11.536  179.141   11.536 0.000000 0.000000 
1 1 1   20   22    1 o   93.883   11.998   0.7364   0.1769   0.7032   0.2513   0.7691   0.2490   89.681   18.060   94.255   17.069 -4.574249 24.85034 
1 1 1   20   22    2 o  128.623   6.7980   1.3440   0.1400   1.4915   0.1964   1.1916   0.1996  134.947   9.1101  120.174   10.442 14.77213 13.85746 
1 1 1   20   22    3 o  186.843   7.8915   2.8392   0.2369   2.5948   0.3197   3.1373   0.3530  177.176   11.286  194.863   11.322 -17.68721 15.98584 
1 1 1   20   22    4 o  151.845   6.2067   1.8682   0.1515   1.9231   0.2144   1.8134   0.2139  153.199   8.7464  148.666   8.9971 4.532883 12.54781 
1 1 1   20   22    5 o   36.641   13.322   0.0953   0.1015   0.1224   0.1332   0.0578   0.1567   41.475   15.235   38.673   15.834 2.802586 21.97296 
1 1 1   20   22    6 o   91.419   8.5335   0.6908   0.1239   0.6537   0.1679   0.7351   0.1836   87.635   12.260   92.864   12.632 -5.229279 17.60283 
1 1 1   20   22    7 o   47.823   14.243   0.1997   0.1176   0.3222   0.1714   0.0907   0.1617   59.648   17.035   40.832   16.314 18.81579 23.58673 
1 1 1   20   22    8 o   54.957   14.374   0.2722   0.1284   0.4459   0.1795   0.0902   0.1837   69.657   16.321   42.009   17.167 27.64798 23.68744 
1 1 1   20   22    9 o   46.582   22.445  -0.3640   0.4994  -0.3640   0.4994   0.0000   0.0000   46.582   22.445  ?   ?  0.000000 22.44523 
1 1 1   20   23    0 o   63.157   25.405   0.4954   0.2511   0.4954   0.2511   0.4954   0.2511   63.157   25.405   63.157   25.405 0.000000 0.000000 
1 1 1   20   23    1 o  100.707   11.617   0.8462   0.1846   0.7011   0.2552   1.0053   0.2672   89.127   18.426  108.305   15.821 -19.17758 24.28650 
1 1 1   20   23    2 o  103.988   7.2336   0.8821   0.1201   0.9982   0.1673   0.7586   0.1726  110.063   9.5548   95.271   11.505 14.79197 14.95511 
1 1 1   20   23    3 f   84.418   10.233   0.5933   0.1360   0.5012   0.1742   0.7372   0.2176   76.071   14.780   92.505   15.166 -16.43446 21.17645 
1 1 1   20   23    4 o   77.068   7.7914   0.4887   0.0952   0.4985   0.1344   0.4789   0.1348   76.913   11.205   75.265   11.508 1.647575 16.06129 
1 1 1   20   23    5 o   47.005   13.333   0.1908   0.1054   0.1897   0.1435   0.1921   0.1552   47.855   15.937   48.518   16.575 -0.6626625 22.99340 
1 1 1   20   23    6 o   68.953   10.337   0.4018   0.1110   0.3716   0.1602   0.4298   0.1540   64.528   15.614   70.001   14.177 -5.472672 21.08952 
1 1 1   20   23    7 o   35.724   13.896   0.0767   0.1146  -0.0043   0.1632   0.1554   0.1609   35.235   15.354   45.222   16.723 -9.986485 22.70212 
1 1 1   20   23    8 f   49.594   22.321   0.0049   0.3736   0.0049   0.3736   0.0000   0.0000   49.594   22.321  ?   ?  0.000000 22.32107 
1 1 1   20   24    0 o   61.040   26.534   0.4941   0.2695   0.4941   0.2695   0.4941   0.2695   61.040   26.534   61.040   26.534 0.000000 0.000000 
1 1 1   20   24    1 f   81.235   14.913   0.5696   0.1875   0.4037   0.2555   0.7631   0.2760   67.535   21.167   92.576   19.183 -25.04174 28.56590 
1 1 1   20   24    2 o   52.481   14.068   0.2385   0.1211   0.1140   0.2799   0.2672   0.1343   51.332   21.106   55.419   14.799 -4.086628 25.77735 
1 1 1   20   24    3 o   89.866   9.3090   0.6682   0.1325   0.6783   0.1879   0.6582   0.1868   89.178   13.537   87.764   13.694 1.413803 19.25544 
1 1 1   20   24    4 o   49.688   15.303   0.2114   0.1342   0.2842   0.1950   0.1459   0.1850   57.338   18.554   46.694   17.786 10.64452 25.70162 
1 1 1   20   24    5 o   81.260   8.4709   0.5465   0.1090   0.7255   0.1567   0.3789   0.1517   93.018   10.677   65.556   14.755 27.46207 18.21290 
1 1 1   20   24    6 o   42.877   14.202   0.1530   0.1140   0.1773   0.1689   0.1327   0.1545   47.483   17.199   43.290   16.309 4.193264 23.70239 
1 1 1   20   24    7 o   90.005   33.123   1.0143   0.6301   1.0143   0.6301   0.0000   0.0000   90.005   33.123  ?   ?  0.000000 33.12255 
1 1 1   20   25    0 o   55.305   27.132   0.4433   0.2866   0.4433   0.2866   0.4433   0.2866   55.305   27.132   55.305   27.132 0.000000 0.000000 
1 1 1   20   25    1 o   52.881   17.740   0.2311   0.1778   0.3739   0.2494   0.0838   0.2534   65.226   20.968   48.076   19.956 17.15002 28.94611 
1 1 1   20   25    2 o   61.002   17.149   0.3285   0.1751   0.3999   0.2496   0.2592   0.2458   66.940   20.909   57.341   20.749 9.598385 29.45666 
1 1 1   20   25    3 f   92.385   8.6314   0.7038   0.1267   0.7675   0.1767   0.6365   0.1817   95.509   11.760   86.206   13.562 9.302704 17.95040 
1 1 1   20   25    4 f  198.012   7.1318   3.1936   0.2269   3.0235   0.3029   3.4111   0.3426  191.245   9.8898  202.775   10.551 -11.52927 14.46153 
1 1 1   20   25    5 o   77.175   8.7432   0.4957   0.1065   0.5919   0.1570   0.4138   0.1450   83.203   12.098   68.764   13.602 14.43917 18.20383 
1 1 1   20   25    6 o   59.938   28.282  -0.2211   0.7110  -0.2211   0.7110   0.0000   0.0000   59.938   28.282  ?   ?  0.000000 28.28197 
1 1 1   20   26    0 o   46.756   24.704   0.3249   0.2481   0.3249   0.2481   0.3249   0.2481   46.756   24.704   46.756   24.704 0.000000 0.000000 
1 1 1   20   26    1 o   91.835   13.812   0.7221   0.1975   0.4863   0.2711   0.9889   0.2884   72.811   21.608  105.975   17.548 -33.16399 27.83599 
1 1 1   20   26    2 o  164.936   9.6717   2.2447   0.2552   3.0934   0.3963   1.6432   0.3336  191.809   12.933  138.294   15.267 53.51463 20.00827 
1 1 1   20   26    3 o  105.786   9.2810   0.9270   0.1562   1.0233   0.2036   0.7893   0.2435  110.258   11.667   94.470   16.646 15.78875 20.32749 
1 1 1   20   26    4 o   45.669   21.661  -0.3529   0.4273  -0.3529   0.4273   0.0000   0.0000   45.669   21.661  ?   ?  0.000000 21.66093 
1 1 1   21    1    0 o  600.406   6.7767   28.988   0.6537   28.988   0.6537   28.988   0.6537  600.406   6.7767  600.406   6.7767 0.000000 0.000000 
1 1 1   21    1    1 o  321.141   4.5459   8.2887   0.2346   8.0863   0.3297   8.4963   0.3338  317.152   6.4696  325.094   6.3904 -7.941742 9.093621 
1 1 1   21    1    2 o  498.059   3.9487   19.936   0.3160   19.678   0.4443   20.200   0.4497  494.777   5.5874  501.297   5.5823 -6.519226 7.898168 
1 1 1   21    1    3 o  763.714   4.1604   46.876   0.5106   47.073   0.7377   46.695   0.7074  765.217   5.9990  762.151   5.7762 3.066101 8.327823 
1 1 1   21    1    4 o  658.746   4.6289   34.879   0.4900   34.718   0.6917   35.040   0.6942  657.122   6.5507  660.164   6.5440 -3.041382 9.259314 
1 1 1   21    1    5 o  131.835   5.9544   1.3974   0.1261   1.5213   0.1755   1.2650   0.1814  137.294   7.9911  125.055   9.0889 12.23908 12.10230 
1 1 1   21    1    6 o  581.818   4.6966   27.211   0.4391   27.241   0.6129   27.180   0.6294  582.008   6.5534  581.350   6.7374 0.6580811 9.398902 
1 1 1   21    1    7 o   99.288   7.2909   0.7974   0.1155   0.7707   0.1622   0.8250   0.1646   97.232   10.548  100.668   10.319 -3.435966 14.75663 
1 1 1   21    1    8 o  791.759   4.7590   50.409   0.6055   51.215   0.8564   49.603   0.8562  797.766   6.6805  785.094   6.7864 12.67255 9.522833 
1 1 1   21    1    9 o  143.714   7.8083   1.6694   0.1797   1.4906   0.2453   1.8761   0.2638  135.298   11.390  151.978   10.873 -16.67952 15.74674 
1 1 1   21    1   10 o  130.987   7.9215   1.3905   0.1660   1.3716   0.2404   1.4077   0.2294  129.444   11.681  131.287   10.975 -1.842300 16.02800 
1 1 1   21    1   11 o   85.575   10.284   0.6047   0.1386   0.4291   0.1989   0.7704   0.1932   70.322   17.635   96.095   12.832 -25.77381 21.80924 
1 1 1   21    1   12 o  207.061   6.2877   3.4749   0.2092   3.6304   0.2932   3.3135   0.2987  210.832   8.6526  201.191   9.2385 9.641312 12.65767 
1 1 1   21    1   13 o   61.961   15.379   0.3495   0.1524   0.2291   0.2052   0.4978   0.2276   52.105   18.943   72.204   19.263 -20.09917 27.01642 
1 1 1   21    1   14 o   46.856   16.159   0.2093   0.1476   0.1545   0.2000   0.2750   0.2189   44.394   17.997   52.221   19.464 -7.826904 26.50887 
1 1 1   21    1   15 o   47.332   15.947   0.2495   0.1437   0.2711   0.2015   0.2271   0.2049   47.376   18.425   44.721   18.185 2.654438 25.88786 
1 1 1   21    1   16 o   26.367   12.347  -0.0331   0.1310  -0.0869   0.1746   0.0363   0.1982   27.681   13.321   32.677   15.264 -4.996141 20.25958 
1 1 1   21    1   17 o   38.648   15.457   0.2566   0.1453   0.1933   0.2071   0.3181   0.2041   33.162   15.526   37.907   16.816 -4.744781 22.88757 
1 1 1   21    2    0 o  468.604   5.6280   17.657   0.4237   17.657   0.4237   17.657   0.4237  468.604   5.6280  468.604   5.6280 0.000000 0.000000 
1 1 1   21    2    1 o  401.034   3.9948   12.925   0.2574   12.764   0.3628   13.088   0.3654  398.488   5.6658  403.515   5.6345 -5.027313 7.990506 
1 1 1   21    2    2 o  892.193   4.1351   63.973   0.5929   63.766   0.8367   64.182   0.8402  890.646   5.8457  893.547   5.8515 -2.901855 8.271154 
1 1 1   21    2    3 o  480.303   4.6381   18.542   0.3580   17.618   0.5082   19.451   0.5044  468.104   6.7558  491.880   6.3807 -23.77621 9.292664 
1 1 1   21    2    4 o  1368.12   4.8395  150.449   1.0640  149.956   1.4921  150.959   1.5176  1365.64   6.7993  1370.18   6.8923 -4.544189 9.681617 
1 1 1   21    2    5 o  683.060   4.2850   37.501   0.4704   36.860   0.6714   38.119   0.6591  677.075   6.1706  688.563   5.9569 -11.48804 8.576796 
1 1 1   21    2    6 o  613.457   4.2598   30.250   0.4199   30.067   0.5865   30.442   0.6016  611.487   5.9682  615.279   6.0843 -3.791626 8.522791 
1 1 1   21    2    7 o  285.316   4.7189   6.5448   0.2164   6.5447   0.3043   6.5448   0.3077  285.230   6.6398  285.229   6.7120 0.1556396E-02 9.441267 
1 1 1   21    2    8 o  312.171   5.1238   7.8376   0.2570   7.5999   0.3412   8.1496   0.3908  307.277   6.9102  318.133   7.6448 -10.85596 10.30500 
1 1 1   21    2    9 o  244.666   6.4812   4.8209   0.2548   4.9180   0.3454   4.7049   0.3774  246.891   8.7067  241.359   9.7314 5.531647 13.05781 
1 1 1   21    2   10 o  301.487   6.6312   7.3315   0.3213   7.0848   0.4423   7.6069   0.4674  295.820   9.3051  306.480   9.4898 -10.66000 13.29062 
1 1 1   21    2   11 o   87.913   10.089   0.6379   0.1400   0.5326   0.2007   0.7375   0.1953   78.576   16.423   93.760   13.335 -15.18399 21.15496 
1 1 1   21    2   12 o   94.603   9.3683   0.7409   0.1406   0.7524   0.1979   0.7293   0.1997   93.906   13.502   92.276   13.895 1.630409 19.37474 
1 1 1   21    2   13 o   62.301   13.780   0.3488   0.1343   0.2868   0.1942   0.4056   0.1859   55.748   18.539   65.637   17.362 -9.889507 25.39892 
1 1 1   21    2   14 o   41.532   15.041   0.1550   0.1292   0.1997   0.1881   0.1150   0.1777   46.409   17.871   40.729   16.792 5.679867 24.52236 
1 1 1   21    2   15 o   36.524   14.591   0.1208   0.1294   0.0489   0.1752   0.2070   0.1918   34.520   15.430   43.182   17.582 -8.661957 23.39225 
1 1 1   21    2   16 o   61.645   15.657   0.4626   0.1554   0.4193   0.2142   0.5108   0.2258   50.497   19.162   55.255   19.902 -4.758049 27.62729 
1 1 1   21    2   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3    0 o  638.270   5.7147   32.751   0.5860   32.751   0.5860   32.751   0.5860  638.270   5.7147  638.270   5.7147 0.000000 0.000000 
1 1 1   21    3    1 o  406.210   4.3025   13.261   0.2809   13.350   0.3981   13.173   0.3963  407.520   6.0788  404.809   6.0921 2.710327 8.606112 
1 1 1   21    3    2 o  396.311   4.3444   12.623   0.2767   12.538   0.3915   12.708   0.3911  394.920   6.1689  397.592   6.1208 -2.672729 8.690213 
1 1 1   21    3    3 o  844.157   4.3790   57.273   0.5940   56.089   0.8286   58.525   0.8521  835.270   6.1734  853.213   6.2144 -17.94354 8.759510 
1 1 1   21    3    4 o  350.370   4.6932   9.8671   0.2642   9.8639   0.3683   9.8706   0.3793  350.254   6.5442  350.365   6.7367 -0.1110535 9.391991 
1 1 1   21    3    5 o  246.207   4.7462   4.8727   0.1878   4.6773   0.2597   5.0868   0.2719  241.171   6.7006  251.505   6.7267 -10.33368 9.494486 
1 1 1   21    3    6 o  431.204   4.3315   14.946   0.3001   14.311   0.4147   15.645   0.4350  421.848   6.1176  441.079   6.1365 -19.23120 8.664981 
1 1 1   21    3    7 o  511.052   4.4394   20.997   0.3646   21.216   0.5135   20.775   0.5177  513.563   6.2222  508.189   6.3397 5.373932 8.882953 
1 1 1   21    3    8 o  294.621   4.9625   6.9814   0.2349   7.2765   0.3332   6.6895   0.3313  300.646   6.8966  288.243   7.1534 12.40363 9.936499 
1 1 1   21    3    9 o  381.201   4.9289   11.693   0.3019   11.506   0.4241   11.886   0.4299  377.850   6.9853  384.043   6.9660 -6.192688 9.865100 
1 1 1   21    3   10 o  229.388   6.1243   4.2432   0.2258   4.2778   0.3215   4.2095   0.3171  229.899   8.7022  228.067   8.6517 1.832016 12.27111 
1 1 1   21    3   11 o  129.955   7.6237   1.3738   0.1585   1.6458   0.2207   1.0837   0.2279  141.755   9.7456  114.081   12.642 27.67360 15.96225 
1 1 1   21    3   12 o  212.663   6.1336   3.6700   0.2096   3.9332   0.2985   3.4141   0.2944  219.175   8.4758  203.966   8.9816 15.20871 12.34941 
1 1 1   21    3   13 f   25.106   11.742  -0.0981   0.1179  -0.1074   0.1657  -0.0885   0.1678   30.448   14.133   31.403   14.449 -0.9550266 20.21169 
1 1 1   21    3   14 o   36.757   14.415   0.1032   0.1241   0.3328   0.1792  -0.1083   0.1720   55.992   17.750   29.841   14.028 26.15119 22.62435 
1 1 1   21    3   15 f   38.175   14.724   0.1449   0.1278   0.0691   0.1778   0.2259   0.1839   35.380   15.696   44.057   17.461 -8.677799 23.47866 
1 1 1   21    3   16 o   55.617   16.683   0.4109   0.1610   0.5949   0.2178   0.1896   0.2389   61.807   19.566   38.234   17.460 23.57292 26.22411 
1 1 1   21    4    0 o  749.546   6.2067   45.168   0.7475   45.168   0.7475   45.168   0.7475  749.546   6.2067  749.546   6.2067 0.000000 0.000000 
1 1 1   21    4    1 o  358.265   4.1324   10.316   0.2379   10.389   0.3379   10.243   0.3351  359.499   5.8485  356.964   5.8409 2.534729 8.265685 
1 1 1   21    4    2 o  300.828   4.2083   7.2732   0.2034   7.2966   0.2874   7.2497   0.2880  301.273   5.9366  300.303   5.9679 0.9703369 8.417779 
1 1 1   21    4    3 o  545.417   4.1157   23.908   0.3607   23.494   0.5049   24.341   0.5156  540.602   5.8116  550.252   5.8308 -9.649536 8.232448 
1 1 1   21    4    4 o  160.178   5.0520   2.0624   0.1300   1.8797   0.1807   2.2585   0.1872  152.879   7.3571  167.589   6.9523 -14.70972 10.12233 
1 1 1   21    4    5 o  242.582   4.9797   4.7306   0.1941   5.0622   0.2718   4.3853   0.2773  250.890   6.7413  233.491   7.3916 17.39857 10.00403 
1 1 1   21    4    6 o  147.751   6.2621   1.7557   0.1487   1.7257   0.2068   1.7878   0.2139  146.146   8.8492  148.751   8.9893 -2.604950 12.61407 
1 1 1   21    4    7 o  317.265   4.7491   8.0935   0.2421   7.8594   0.3376   8.3416   0.3475  312.530   6.7217  321.976   6.7156 -9.445404 9.501594 
1 1 1   21    4    8 o  328.322   5.2833   8.6721   0.2788   8.8114   0.3922   8.5297   0.3963  330.754   7.3780  325.402   7.5789 5.352386 10.57706 
1 1 1   21    4    9 o  137.922   6.6275   1.5330   0.1469   1.8235   0.2062   1.2334   0.2094  150.032   8.5864  122.965   10.701 27.06715 13.72022 
1 1 1   21    4   10 o  325.374   5.3408   8.5324   0.2793   8.8035   0.4031   8.2824   0.3872  329.986   7.6019  320.090   7.5279 9.896271 10.69851 
1 1 1   21    4   11 o  128.469   7.3484   1.3426   0.1511   1.2528   0.2070   1.4450   0.2210  123.272   10.550  132.479   10.467 -9.207642 14.86136 
1 1 1   21    4   12 o   72.474   11.786   0.4490   0.1325   0.7268   0.1909   0.1903   0.1842   91.950   13.303   49.402   17.950 42.54815 22.34251 
1 1 1   21    4   13 o  103.076   9.3631   0.8997   0.1534   0.7969   0.2213   0.9948   0.2128   93.169   15.312  106.233   12.721 -13.06380 19.90655 
1 1 1   21    4   14 o   28.024   12.707  -0.0303   0.1237  -0.0433   0.1672  -0.0145   0.1838   31.619   14.502   34.111   15.475 -2.492437 21.20843 
1 1 1   21    4   15 o   36.254   14.483   0.1223   0.1275   0.2085   0.1822   0.0397   0.1783   42.719   17.228   33.927   15.332 8.792000 23.06263 
1 1 1   21    4   16 o   35.918   15.384   0.1512   0.1584   0.4034   0.2154  -0.1460   0.2338   48.233   18.967   28.992   14.268 19.24106 23.73399 
1 1 1   21    5    0 o  118.870   7.7886   1.1506   0.1473   1.1506   0.1473   1.1506   0.1473  118.870   7.7886  118.870   7.7886 0.000000 0.000000 
1 1 1   21    5    1 o  256.784   4.3343   5.2995   0.1789   5.4574   0.2554   5.1474   0.2506  260.548   6.0994  253.039   6.1620 7.508820 8.670227 
1 1 1   21    5    2 o  146.383   5.0562   1.7224   0.1189   1.7250   0.1673   1.7197   0.1691  146.467   7.1100  146.242   7.1946 0.2247925 10.11500 
1 1 1   21    5    3 o  315.376   4.2753   7.9941   0.2167   8.1883   0.3070   7.8013   0.3058  319.140   5.9868  311.504   6.1092 7.636261 8.553619 
1 1 1   21    5    4 o   78.001   8.0824   0.4947   0.0998   0.4956   0.1401   0.4938   0.1423   77.593   11.595   77.414   11.810 0.1795731 16.55062 
1 1 1   21    5    5 o  332.972   5.1389   8.9133   0.2750   8.7346   0.3740   9.1235   0.4056  329.534   7.0634  336.767   7.4947 -7.232117 10.29866 
1 1 1   21    5    6 o  403.224   4.7846   13.072   0.3100   13.397   0.4472   12.771   0.4302  408.087   6.8194  398.434   6.7186 9.653076 9.573123 
1 1 1   21    5    7 o  313.506   4.9309   7.9039   0.2484   8.2485   0.3515   7.5600   0.3511  320.141   6.8321  306.467   7.1301 13.67441 9.875027 
1 1 1   21    5    8 o   62.841   12.041   0.3302   0.1172   0.3384   0.1608   0.3208   0.1710   63.276   15.850   61.746   16.793 1.530289 23.09217 
1 1 1   21    5    9 o  190.100   6.9938   2.9145   0.2137   2.9292   0.2967   2.8988   0.3079  189.999   9.7517  188.923   10.178 1.075455 14.09568 
1 1 1   21    5   10 o  156.448   6.9176   1.9778   0.1739   2.1500   0.2518   1.8208   0.2405  162.395   9.6937  149.308   10.082 13.08672 13.98592 
1 1 1   21    5   11 o  132.191   7.3414   1.4227   0.1553   1.2540   0.2111   1.6219   0.2294  123.128   10.779  140.328   10.242 -17.20017 14.86894 
1 1 1   21    5   12 o  103.934   8.9514   0.8970   0.1480   1.1050   0.2060   0.6748   0.2129  114.361   11.359   87.062   15.801 27.29889 19.46002 
1 1 1   21    5   13 f   98.383   11.422   0.8456   0.1772   0.8688   0.2485   0.8215   0.2528   95.598   16.789   92.105   17.722 3.492424 24.41249 
1 1 1   21    5   14 f   57.298   15.584   0.3386   0.1473   0.4471   0.2172   0.2461   0.2004   61.918   19.530   48.182   18.475 13.73559 26.88384 
1 1 1   21    5   15 o   29.378   13.271   0.0051   0.1335   0.1447   0.1930  -0.1230   0.1848   39.190   16.886   28.668   13.773 10.52192 21.79025 
1 1 1   21    5   16 o   32.855   14.375   0.1063   0.1444   0.1341   0.2027   0.0777   0.2056   34.999   16.022   33.096   15.488 1.902870 22.28381 
1 1 1   21    6    0 o   58.656   16.971   0.3382   0.1388   0.3382   0.1388   0.3382   0.1388   58.656   16.971   58.656   16.971 0.000000 0.000000 
1 1 1   21    6    1 o  722.669   4.4647   41.975   0.5185   42.496   0.7543   41.508   0.7139  727.021   6.4563  718.542   6.1827 8.478394 8.939179 
1 1 1   21    6    2 f  301.083   4.4982   7.2861   0.2176   7.5951   0.3087   6.9807   0.3069  307.357   6.2506  294.656   6.4806 12.70135 9.003793 
1 1 1   21    6    3 o  266.592   4.7750   5.7128   0.2046   5.2898   0.2953   6.1028   0.2836  256.470   7.1660  275.499   6.4062 -19.02856 9.611989 
1 1 1   21    6    4 o  259.832   4.8332   5.4270   0.2018   5.3736   0.2832   5.4823   0.2877  258.490   6.8165  261.090   6.8571 -2.600037 9.668749 
1 1 1   21    6    5 o  291.242   5.3596   6.8199   0.2508   6.4858   0.3359   7.2412   0.3772  283.935   7.3615  299.990   7.8238 -16.05453 10.74266 
1 1 1   21    6    6 o   38.355   13.311   0.1064   0.1003   0.0772   0.1356   0.1416   0.1489   39.013   15.132   45.308   16.180 -6.295345 22.15330 
1 1 1   21    6    7 o  105.432   7.8722   0.9003   0.1324   1.0738   0.1849   0.7176   0.1897  114.934   10.114   93.311   13.006 21.62333 16.47549 
1 1 1   21    6    8 o  333.065   4.9656   8.9260   0.2658   8.8288   0.3722   9.0270   0.3796  331.017   6.9977  334.703   7.0575 -3.686371 9.938633 
1 1 1   21    6    9 o   62.508   12.126   0.3285   0.1174   0.3752   0.1585   0.2717   0.1748   66.391   15.186   57.213   17.435 9.178230 23.12084 
1 1 1   21    6   10 o   68.009   11.972   0.3892   0.1261   0.5772   0.1778   0.1992   0.1787   82.673   13.877   51.059   17.770 31.61452 22.54674 
1 1 1   21    6   11 o   96.019   8.6835   0.7586   0.1325   0.5948   0.1806   0.9500   0.1951   83.310   13.984  106.638   11.573 -23.32793 18.15165 
1 1 1   21    6   12 f   41.308   14.581   0.1358   0.1206   0.1605   0.1719   0.1118   0.1693   46.055   17.231   42.517   16.784 3.537685 24.05395 
1 1 1   21    6   13 o   52.699   14.938   0.2639   0.1323   0.3448   0.1822   0.1736   0.1925   58.705   17.779   45.957   17.971 12.74728 25.27930 
1 1 1   21    6   14 o   27.047   12.425  -0.0447   0.1234  -0.0369   0.1722  -0.0529   0.1771   31.879   14.656   31.655   14.663 0.2237873 20.73199 
1 1 1   21    6   15 o   46.847   15.754   0.2542   0.1402   0.3685   0.1998   0.1434   0.1968   52.372   18.738   39.015   16.930 13.35621 25.25337 
1 1 1   21    6   16 o   53.755   16.766   0.4160   0.1605   0.7560   0.2269   0.0754   0.2271   68.388   19.623   32.872   15.649 35.51546 25.09901 
1 1 1   21    7    0 o   91.696   10.007   0.7002   0.1430   0.7002   0.1430   0.7002   0.1430   91.696   10.007   91.696   10.007 0.000000 0.000000 
1 1 1   21    7    1 o  588.843   4.2434   27.868   0.4015   28.356   0.5848   27.433   0.5523  593.880   6.1274  584.149   5.8839 9.730530 8.495010 
1 1 1   21    7    2 o  335.273   4.5003   9.0350   0.2425   8.6442   0.3389   9.4448   0.3470  327.883   6.4321  342.734   6.3009 -14.85138 9.004112 
1 1 1   21    7    3 o  213.783   4.8019   3.6738   0.1650   3.5770   0.2255   3.7852   0.2419  210.906   6.6545  216.949   6.9393 -6.043243 9.614396 
1 1 1   21    7    4 o  472.068   4.5358   17.914   0.3441   17.330   0.4783   18.540   0.4953  464.210   6.4121  480.140   6.4198 -15.92932 9.073507 
1 1 1   21    7    5 o  525.568   4.5081   22.206   0.3807   21.654   0.5427   22.740   0.5343  518.851   6.5088  531.729   6.2531 -12.87793 9.025822 
1 1 1   21    7    6 o   78.730   9.1103   0.5060   0.1131   0.5069   0.1565   0.5051   0.1637   78.198   12.903   77.941   13.566 0.2570877 18.72240 
1 1 1   21    7    7 o  170.149   6.0072   2.3300   0.1643   2.4333   0.2283   2.2190   0.2365  173.760   8.1744  165.646   8.9191 8.113419 12.09844 
1 1 1   21    7    8 o  298.263   5.7698   7.1635   0.2765   7.2514   0.3942   7.0784   0.3881  299.756   8.1829  296.165   8.1544 3.591827 11.55221 
1 1 1   21    7    9 o  137.196   6.8130   1.5192   0.1502   1.3951   0.2075   1.6560   0.2178  130.771   9.9471  142.618   9.5566 -11.84689 13.79394 
1 1 1   21    7   10 o  162.055   6.5376   2.1236   0.1703   2.2620   0.2419   1.9877   0.2396  166.527   9.0747  155.932   9.6098 10.59547 13.21735 
1 1 1   21    7   11 o   93.357   8.9635   0.7202   0.1328   0.5537   0.1823   0.9086   0.1939   79.829   14.752  103.980   11.816 -24.15074 18.90128 
1 1 1   21    7   12 o   45.180   14.736   0.1773   0.1229   0.1184   0.1743   0.2356   0.1734   42.995   17.012   51.530   17.519 -8.535229 24.41969 
1 1 1   21    7   13 o   30.387   13.381  -0.0026   0.1269  -0.0239   0.1811   0.0179   0.1779   34.436   15.517   36.050   15.859 -1.614113 22.18748 
1 1 1   21    7   14 o   52.650   15.102   0.2884   0.1344   0.2491   0.1889   0.3287   0.1913   47.638   18.014   53.313   18.394 -5.675125 25.74552 
1 1 1   21    7   15 o   29.479   13.233   0.0165   0.1303  -0.0040   0.1820   0.0380   0.1867   31.999   14.837   33.838   15.446 -1.839270 21.41814 
1 1 1   21    7   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    8    0 o  319.642   6.7430   8.2256   0.3460   8.2256   0.3460   8.2256   0.3460  319.642   6.7430  319.642   6.7430 0.000000 0.000000 
1 1 1   21    8    1 o  235.183   5.0500   4.4462   0.1909   4.3743   0.2710   4.5169   0.2688  233.219   7.2317  236.995   7.0582 -3.776184 10.10523 
1 1 1   21    8    2 o   86.160   7.7442   0.6020   0.1061   0.6263   0.1506   0.5779   0.1495   87.516   10.945   83.948   11.374 3.568130 15.78444 
1 1 1   21    8    3 f  340.415   4.5398   9.3150   0.2483   9.1990   0.3596   9.4209   0.3434  338.207   6.6157  342.280   6.2436 -4.072449 9.096694 
1 1 1   21    8    4 o  615.131   4.3388   30.417   0.4289   29.893   0.5972   30.974   0.6163  609.684   6.0957  620.598   6.1799 -10.91418 8.680387 
1 1 1   21    8    5 o  201.108   5.3693   3.2524   0.1735   3.3343   0.2363   3.1565   0.2557  203.554   7.2224  198.019   8.0354 5.535782 10.80419 
1 1 1   21    8    6 o  167.894   6.3295   2.2684   0.1708   2.1903   0.2458   2.3412   0.2375  164.571   9.3317  170.233   8.7092 -5.661880 12.76447 
1 1 1   21    8    7 o  260.176   5.4361   5.4474   0.2273   5.7934   0.3400   5.1678   0.3056  268.083   7.8916  253.233   7.5100 14.84964 10.89390 
1 1 1   21    8    8 o   76.565   10.693   0.4840   0.1280   0.4426   0.1799   0.5265   0.1821   72.168   15.935   79.059   14.883 -6.891235 21.80396 
1 1 1   21    8    9 o  182.635   6.2850   2.6917   0.1845   2.7572   0.2644   2.6296   0.2575  184.439   8.9195  180.124   8.8961 4.314713 12.59756 
1 1 1   21    8   10 o  195.635   6.3058   3.0960   0.1982   3.0218   0.2725   3.1795   0.2889  192.662   8.8024  197.537   9.1010 -4.875092 12.66142 
1 1 1   21    8   11 o   89.727   9.8665   0.6719   0.1399   1.0120   0.2028   0.3632   0.1933  109.585   11.699   63.389   18.084 46.19627 21.53815 
1 1 1   21    8   12 o  100.731   9.9094   0.8603   0.1583   0.9681   0.2170   0.7374   0.2316  104.920   13.157   89.040   16.801 15.88001 21.33952 
1 1 1   21    8   13 o   36.989   14.920   0.0912   0.1367  -0.0068   0.1848   0.2095   0.2031   35.200   15.783   47.603   18.503 -12.40227 24.31981 
1 1 1   21    8   14 o   66.075   14.406   0.4412   0.1486   0.5712   0.2017   0.2866   0.2199   71.745   17.623   49.463   19.246 22.28223 26.09570 
1 1 1   21    8   15 o   40.447   15.537   0.1867   0.1419   0.0568   0.1929   0.3400   0.2095   34.481   15.725   48.750   18.838 -14.26857 24.53850 
1 1 1   21    9    0 o  279.369   7.9605   6.2926   0.3567   6.2926   0.3567   6.2926   0.3567  279.369   7.9605  279.369   7.9605 0.000000 0.000000 
1 1 1   21    9    1 o  152.896   6.0798   1.8797   0.1494   1.9076   0.2048   1.8479   0.2183  153.756   8.3204  151.264   9.0236 2.491959 12.27414 
1 1 1   21    9    2 o  204.111   5.1139   3.3493   0.1677   3.5041   0.2325   3.1813   0.2422  208.726   6.9317  198.862   7.5799 9.863983 10.27148 
1 1 1   21    9    3 o  498.447   4.3348   19.971   0.3472   20.417   0.4895   19.520   0.4925  503.879   6.0459  492.666   6.2213 11.21271 8.675070 
1 1 1   21    9    4 o  113.360   6.8829   1.0376   0.1248   1.2387   0.1743   0.8260   0.1788  123.720   8.8224  100.597   11.253 23.12296 14.29909 
1 1 1   21    9    5 o  189.190   5.6756   2.8790   0.1726   2.7724   0.2380   2.9971   0.2505  185.556   7.9831  192.922   8.0795 -7.366226 11.35814 
1 1 1   21    9    6 o  361.746   4.9639   10.526   0.2886   10.934   0.4072   10.114   0.4090  368.508   6.8756  354.385   7.1822 14.12317 9.942700 
1 1 1   21    9    7 o  143.014   7.8407   1.6544   0.1795   1.6834   0.2558   1.6262   0.2520  143.782   11.159  141.298   11.188 2.483292 15.80166 
1 1 1   21    9    8 o   55.652   12.906   0.2623   0.1132   0.2746   0.1568   0.2489   0.1635   57.094   16.289   54.925   16.888 2.168278 23.46367 
1 1 1   21    9    9 o   96.740   8.8314   0.7654   0.1358   0.7017   0.1801   0.8495   0.2068   91.750   12.540  100.970   13.047 -9.219902 18.09653 
1 1 1   21    9   10 f   81.665   10.434   0.5556   0.1338   0.6782   0.1817   0.4101   0.1978   89.565   13.002   68.098   17.856 21.46747 22.08817 
1 1 1   21    9   11 o   85.900   10.507   0.6222   0.1420   0.6846   0.1974   0.5552   0.2044   88.472   14.381   78.407   16.735 10.06504 22.06504 
1 1 1   21    9   12 o   68.996   12.754   0.4255   0.1362   0.3989   0.1910   0.4530   0.1943   64.019   17.877   68.423   17.579 -4.404816 25.07209 
1 1 1   21    9   13 o   35.165   14.495   0.0721   0.1324  -0.0991   0.1809   0.2698   0.1944   31.091   14.541   51.131   18.461 -20.04055 23.50000 
1 1 1   21    9   14 o   47.344   15.579   0.2379   0.1373   0.1988   0.1890   0.2816   0.1997   44.013   17.618   49.282   18.546 -5.269379 25.58024 
1 1 1   21    9   15 o   27.094   12.705  -0.0424   0.1396   0.0405   0.2028  -0.1170   0.1924   33.773   15.661   28.521   13.789 5.252405 20.86669 
1 1 1   21   10    0 o  143.925   8.1783   1.6825   0.1878   1.6825   0.1878   1.6825   0.1878  143.925   8.1783  143.925   8.1783 0.000000 0.000000 
1 1 1   21   10    1 o  460.017   4.3118   17.010   0.3187   17.010   0.4512   17.011   0.4503  459.915   6.1050  459.930   6.0932 -0.1516724E-01 8.625397 
1 1 1   21   10    2 o  122.631   6.9768   1.2136   0.1369   1.3943   0.1795   0.9621   0.2118  131.342   8.5506  108.534   12.362 22.80756 15.03068 
1 1 1   21   10    3 o   64.315   11.341   0.3433   0.1129   0.4042   0.1447   0.2484   0.1807   69.592   13.423   55.947   17.831 13.64463 22.31843 
1 1 1   21   10    4 o  268.317   5.2998   5.7898   0.2285   5.5262   0.3053   6.1254   0.3446  262.037   7.2511  275.843   7.7729 -13.80563 10.62997 
1 1 1   21   10    5 f  194.355   5.5963   3.0389   0.1748   3.1137   0.2536   2.9712   0.2412  196.605   8.0282  192.064   7.8148 4.540390 11.20369 
1 1 1   21   10    6 o  244.199   5.5207   4.7991   0.2166   4.7324   0.2954   4.8766   0.3186  242.328   7.5866  245.944   8.0622 -3.615967 11.07051 
1 1 1   21   10    7 o  322.001   5.5258   8.3488   0.2859   8.3693   0.4251   8.3320   0.3864  321.978   8.2162  321.389   7.4814 0.5888672 11.11203 
1 1 1   21   10    8 o  341.345   5.3920   9.3887   0.2958   9.9807   0.4333   8.8723   0.4047  351.430   7.6726  331.359   7.6007 20.07153 10.79994 
1 1 1   21   10    9 o  126.055   7.5987   1.2920   0.1532   1.3913   0.2136   1.1868   0.2199  130.200   10.292  119.853   11.560 10.34698 15.47759 
1 1 1   21   10   10 o  171.880   6.5941   2.3974   0.1821   2.4124   0.2531   2.3813   0.2623  171.376   9.2235  170.096   9.6365 1.280502 13.33923 
1 1 1   21   10   11 o   36.548   14.510   0.0737   0.1272   0.1322   0.1822   0.0180   0.1777   44.710   17.485   37.679   16.218 7.030918 23.84881 
1 1 1   21   10   12 o   75.578   11.235   0.5012   0.1323   0.7233   0.1892   0.2887   0.1851   89.445   13.591   54.532   18.097 34.91304 22.63205 
1 1 1   21   10   13 o   50.776   14.800   0.2547   0.1282   0.0880   0.1780   0.4341   0.1847   38.885   16.470   64.295   17.435 -25.40990 23.98378 
1 1 1   21   10   14 o   40.673   15.498   0.1634   0.1405   0.1051   0.1935   0.2284   0.2043   38.724   16.796   45.532   18.285 -6.807236 24.82803 
1 1 1   21   10   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   11    0 o  104.540   12.878   0.9203   0.2075   0.9203   0.2075   0.9203   0.2075  104.540   12.878  104.540   12.878 0.000000 0.000000 
1 1 1   21   11    1 o  306.198   4.8805   7.5380   0.2401   7.1912   0.3364   7.8985   0.3430  298.976   7.0008  313.344   6.8116 -14.36835 9.767701 
1 1 1   21   11    2 o  503.899   4.4127   20.413   0.3573   21.197   0.5203   19.713   0.4916  513.336   6.3074  495.060   6.1790 18.27637 8.829729 
1 1 1   21   11    3 o  456.300   4.6786   16.741   0.3431   16.874   0.4823   16.605   0.4881  457.954   6.5533  454.279   6.6864 3.675293 9.362401 
1 1 1   21   11    4 o  173.906   5.5741   2.4329   0.1558   2.3562   0.2182   2.5126   0.2225  171.042   7.9376  176.632   7.8384 -5.590439 11.15554 
1 1 1   21   11    5 o  160.594   6.0818   2.0758   0.1570   1.8181   0.2246   2.3217   0.2194  149.826   9.3767  169.730   8.0440 -19.90387 12.35425 
1 1 1   21   11    6 o  352.667   6.2828   10.017   0.3561   9.8100   0.4995   10.231   0.5077  348.577   8.9178  355.992   8.8740 -7.414856 12.58072 
1 1 1   21   11    7 o  209.992   6.1980   3.5542   0.2092   3.7605   0.3134   3.3886   0.2808  215.623   9.0460  204.756   8.5342 10.86708 12.43635 
1 1 1   21   11    8 o   85.814   9.4671   0.6048   0.1284   0.5348   0.1872   0.6669   0.1764   79.292   15.246   89.464   12.619 -10.17191 19.79092 
1 1 1   21   11    9 o   77.062   11.537   0.4979   0.1385   0.7357   0.2033   0.2922   0.1891   93.217   14.007   58.545   18.187 34.67215 22.95551 
1 1 1   21   11   10 o  174.998   7.1640   2.4946   0.2015   2.2698   0.2861   2.7157   0.2837  165.166   10.839  181.286   9.7761 -16.12065 14.59647 
1 1 1   21   11   11 o   49.288   16.808   0.2123   0.1596   0.2247   0.2440   0.2030   0.2110   52.922   20.363   50.351   19.038 2.570881 27.87712 
1 1 1   21   11   12 o   56.066   16.066   0.3045   0.1522   0.2931   0.2320   0.3130   0.2016   54.483   20.093   55.859   18.891 -1.375542 27.57902 
1 1 1   21   11   13 o   57.283   15.249   0.3291   0.1429   0.1953   0.2151   0.4348   0.1911   46.094   18.673   63.648   17.922 -17.55396 25.88164 
1 1 1   21   11   14 o   52.854   16.060   0.3112   0.1485   0.4342   0.2197   0.2079   0.2014   57.798   19.720   43.808   17.946 13.98941 26.66333 
1 1 1   21   12    0 o  802.597   7.6852   51.857   0.9910   51.857   0.9910   51.857   0.9910  802.597   7.6852  802.597   7.6852 0.000000 0.000000 
1 1 1   21   12    1 o   52.454   13.058   0.2310   0.1096   0.1294   0.1399   0.3928   0.1766   43.603   15.670   68.287   16.312 -24.68435 22.61969 
1 1 1   21   12    2 o  385.146   5.0815   11.929   0.3145   12.084   0.4460   11.776   0.4436  387.476   7.1630  382.496   7.2162 4.980042 10.16764 
1 1 1   21   12    3 o  292.871   4.8050   6.8978   0.2261   7.2088   0.3161   6.5720   0.3236  299.286   6.5730  285.727   7.0482 13.55960 9.637508 
1 1 1   21   12    4 o  307.912   4.7738   7.6256   0.2362   7.7499   0.3357   7.5037   0.3325  310.256   6.7327  305.284   6.7767 4.972443 9.552654 
1 1 1   21   12    5 o  205.025   6.4707   3.3853   0.2132   3.5254   0.2958   3.2338   0.3076  209.019   8.8050  200.112   9.5651 8.906540 13.00079 
1 1 1   21   12    6 o  162.589   6.3329   2.1301   0.1655   2.2304   0.2389   2.0375   0.2294  165.895   8.9934  158.533   9.0430 7.362488 12.75375 
1 1 1   21   12    7 o  205.390   5.6015   3.3996   0.1849   3.6692   0.2624   3.1338   0.2605  213.104   7.6623  196.861   8.2357 16.24353 11.24889 
1 1 1   21   12    8 f   36.503   13.345   0.0898   0.1020   0.0704   0.1403   0.1117   0.1487   38.497   15.253   42.324   15.989 -3.827541 22.09722 
1 1 1   21   12    9 o   60.030   12.805   0.3097   0.1198   0.4291   0.1648   0.1760   0.1744   70.266   15.046   48.524   17.489 21.74249 23.07046 
1 1 1   21   12   10 o   43.735   14.490   0.1591   0.1187   0.1266   0.1723   0.1886   0.1637   44.089   17.069   48.221   16.993 -4.131615 24.08510 
1 1 1   21   12   11 f  137.619   7.7023   1.5692   0.1697   1.3564   0.2388   1.7861   0.2411  125.238   12.012  145.077   10.410 -19.83906 15.89532 
1 1 1   21   12   12 o  116.739   8.9766   1.1607   0.1671   1.2597   0.2438   1.0729   0.2295  118.062   13.068  108.545   13.446 9.516380 18.75038 
1 1 1   21   12   13 o   57.451   15.039   0.3310   0.1405   0.4908   0.2016   0.1802   0.1958   67.248   18.209   44.544   17.896 22.70344 25.53104 
1 1 1   21   12   14 o   46.365   16.920   0.2526   0.1639   0.2887   0.2293   0.2148   0.2345   47.238   19.226   43.568   18.690 3.670040 26.81323 
1 1 1   21   13    0 o  239.188   6.7664   4.6150   0.2596   4.6150   0.2596   4.6150   0.2596  239.188   6.7664  239.188   6.7664 0.000000 0.000000 
1 1 1   21   13    1 o  267.291   5.1560   5.7462   0.2215   5.9323   0.3115   5.5560   0.3149  271.462   7.1406  262.688   7.4605 8.773895 10.32704 
1 1 1   21   13    2 o  140.353   5.9334   1.5850   0.1338   1.6883   0.1922   1.4878   0.1865  144.519   8.3091  135.604   8.6022 8.914886 11.95991 
1 1 1   21   13    3 o  118.073   6.8707   1.1263   0.1298   1.0535   0.1819   1.2018   0.1853  113.811   10.051  121.681   9.5505 -7.870285 13.86470 
1 1 1   21   13    4 o  126.265   6.8811   1.2880   0.1391   1.0081   0.1912   1.6026   0.2027  111.151   10.842  140.643   9.0175 -29.49142 14.10209 
1 1 1   21   13    5 o   90.957   9.3250   0.6754   0.1344   0.7421   0.1906   0.6094   0.1895   94.765   12.847   85.413   14.311 9.351974 19.23116 
1 1 1   21   13    6 o   86.426   9.6505   0.6121   0.1317   0.7730   0.1966   0.4811   0.1775   96.581   12.999   75.373   15.177 21.20872 19.98271 
1 1 1   21   13    7 f   91.861   8.2887   0.6887   0.1210   0.8209   0.1738   0.5640   0.1687   99.824   11.016   81.999   13.254 17.82458 17.23429 
1 1 1   21   13    8 o   76.444   9.7193   0.4839   0.1167   0.4598   0.1642   0.5085   0.1659   73.258   14.457   77.297   13.868 -4.038925 20.03303 
1 1 1   21   13    9 o   87.767   9.8355   0.6406   0.1363   0.4837   0.1824   0.8392   0.2052   74.163   15.788   99.400   13.174 -25.23751 20.56216 
1 1 1   21   13   10 o   63.134   14.828   0.3577   0.1479   0.2380   0.2050   0.4873   0.2134   53.084   18.983   72.306   18.342 -19.22155 26.39673 
1 1 1   21   13   11 o   85.043   12.742   0.6404   0.1688   0.8225   0.2591   0.5062   0.2225   92.619   18.056   71.536   19.022 21.08308 26.22713 
1 1 1   21   13   12 o   97.824   9.6210   0.8256   0.1493   0.6107   0.2074   1.0567   0.2151   78.605   16.919  108.259   12.598 -29.65417 21.09420 
1 1 1   21   13   13 o   60.510   14.640   0.3656   0.1408   0.5385   0.2004   0.1969   0.1979   70.740   17.678   45.217   18.053 25.52322 25.26663 
1 1 1   21   14    0 o  152.251   7.8827   1.8823   0.1917   1.8823   0.1917   1.8823   0.1917  152.251   7.8827  152.251   7.8827 0.000000 0.000000 
1 1 1   21   14    1 o   82.325   8.1621   0.5515   0.1066   0.6413   0.1404   0.4295   0.1636   88.580   10.041   71.484   14.735 17.09694 17.83082 
1 1 1   21   14    2 o  292.354   4.9499   6.8755   0.2326   6.9374   0.3250   6.8106   0.3329  293.506   6.8901  290.791   7.1243 2.715546 9.911087 
1 1 1   21   14    3 o  272.268   5.7566   5.9668   0.2519   5.8753   0.3608   6.0537   0.3518  269.915   8.3183  274.021   7.9881 -4.106140 11.53274 
1 1 1   21   14    4 o  305.846   5.6078   7.5307   0.2756   7.1899   0.3698   7.9568   0.4135  298.587   7.7062  314.031   8.1930 -15.44443 11.24767 
1 1 1   21   14    5 o  226.005   5.3970   4.1132   0.1960   4.1822   0.2692   4.0354   0.2859  227.676   7.3583  223.567   7.9591 4.108398 10.83937 
1 1 1   21   14    6 o  165.671   5.8842   2.2128   0.1567   2.4090   0.2229   2.0214   0.2202  172.603   8.0361  157.788   8.7188 14.81525 11.85734 
1 1 1   21   14    7 o  117.748   6.9814   1.1252   0.1315   1.2431   0.1841   1.0022   0.1880  123.316   9.3574  110.332   10.739 12.98393 14.24356 
1 1 1   21   14    8 o   53.133   12.844   0.2430   0.1085   0.0418   0.1470   0.4830   0.1606   36.956   15.259   75.100   13.816 -38.14413 20.58439 
1 1 1   21   14    9 o   91.692   9.2749   0.6983   0.1348   0.8259   0.1830   0.5471   0.1993   98.876   11.747   78.397   16.346 20.47855 20.12908 
1 1 1   21   14   10 o   63.996   13.757   0.3656   0.1373   0.2456   0.1898   0.4972   0.1988   52.799   18.315   73.142   17.199 -20.34270 25.12473 
1 1 1   21   14   11 o   57.739   14.959   0.3120   0.1399   0.3767   0.2087   0.2591   0.1886   61.448   19.107   52.510   18.255 8.938450 26.42573 
1 1 1   21   14   12 o   96.978   9.9104   0.8163   0.1523   0.8166   0.2189   0.8159   0.2119   92.632   15.237   93.129   14.645 -0.4970779 21.13405 
1 1 1   21   14   13 o   49.221   15.395   0.2521   0.1353   0.3145   0.1873   0.1842   0.1955   52.652   18.201   43.820   17.783 8.831791 25.44592 
1 1 1   21   15    0 o   33.242   18.976   0.1176   0.1592   0.1176   0.1592   0.1176   0.1592   33.242   18.976   33.242   18.976 0.000000 0.000000 
1 1 1   21   15    1 o  260.333   5.4356   5.4540   0.2274   5.5306   0.3291   5.3841   0.3146  261.937   7.8184  258.469   7.5736 3.468140 10.88517 
1 1 1   21   15    2 o  181.460   7.0218   2.6531   0.2048   2.5904   0.2844   2.7205   0.2950  178.783   9.9399  183.213   10.058 -4.430511 14.14071 
1 1 1   21   15    3 o  209.247   5.4525   3.5247   0.1833   3.6818   0.2576   3.3634   0.2610  213.681   7.5020  204.188   7.9545 9.493790 10.93405 
1 1 1   21   15    4 o  123.542   6.7319   1.2341   0.1331   1.2682   0.1832   1.1958   0.1939  124.913   9.1906  121.135   10.049 3.777466 13.61811 
1 1 1   21   15    5 o  121.638   6.8814   1.1977   0.1340   1.3683   0.1880   1.0216   0.1910  129.700   9.0748  111.666   10.777 18.03450 14.08865 
1 1 1   21   15    6 o  131.624   6.4199   1.3989   0.1358   1.3841   0.1900   1.4143   0.1941  130.291   9.1337  131.694   9.2308 -1.403061 12.98582 
1 1 1   21   15    7 o   81.470   9.7402   0.5489   0.1250   0.7248   0.1716   0.3501   0.1824   93.261   11.709   63.417   17.382 29.84356 20.95797 
1 1 1   21   15    8 f  162.790   7.1527   2.1542   0.1871   2.1542   0.2546   2.1542   0.2759  161.676   9.8459  161.312   10.706 0.3644714 14.54491 
1 1 1   21   15    9 o   64.251   13.804   0.3638   0.1383   0.3673   0.1849   0.3593   0.2083   63.430   17.545   62.584   19.027 0.8459206 25.88141 
1 1 1   21   15   10 o   70.124   13.113   0.4362   0.1423   0.5123   0.1939   0.3472   0.2095   74.205   16.671   60.346   19.200 13.85869 25.42785 
1 1 1   21   15   11 o   27.881   12.624  -0.0442   0.1216   0.2026   0.1695  -0.3054   0.1744   47.688   17.237   25.289   12.421 22.39947 21.24573 
1 1 1   21   15   12 o   56.373   15.031   0.3105   0.1387   0.3540   0.1950   0.2661   0.1972   57.903   18.532   51.252   18.580 6.651424 26.24188 
1 1 1   21   15   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   16    0 o  119.886   8.2733   1.1763   0.1576   1.1763   0.1576   1.1763   0.1576  119.886   8.2733  119.886   8.2733 0.000000 0.000000 
1 1 1   21   16    1 o   34.343   12.668   0.0754   0.0923   0.0328   0.1204   0.1360   0.1435   33.899   13.881   44.260   15.877 -10.36134 21.08891 
1 1 1   21   16    2 o   99.044   7.3256   0.7954   0.1158   0.9740   0.1884   0.6870   0.1467  109.133   10.887   91.598   10.140 17.53579 14.87767 
1 1 1   21   16    3 o  176.360   5.4529   2.5047   0.1545   2.5599   0.2230   2.4537   0.2144  178.083   7.7925  174.365   7.6501 3.718521 10.92007 
1 1 1   21   16    4 o  163.629   6.2076   2.1588   0.1632   2.0282   0.2423   2.2673   0.2209  157.943   9.5916  167.475   8.2069 -9.531052 12.62346 
1 1 1   21   16    5 o  209.973   5.8184   3.5559   0.1963   3.6355   0.2692   3.4654   0.2870  211.974   7.9024  206.817   8.6342 5.157257 11.70459 
1 1 1   21   16    6 f   90.210   8.2357   0.6656   0.1181   0.8034   0.1694   0.5356   0.1646   98.583   10.877   79.627   13.337 18.95642 17.20994 
1 1 1   21   16    7 o  163.828   6.9358   2.1768   0.1826   2.3915   0.2632   1.9776   0.2536  170.721   9.6313  154.982   10.240 15.73865 14.05739 
1 1 1   21   16    8 o  104.838   8.7973   0.9073   0.1468   0.9194   0.2107   0.8958   0.2047  104.007   12.882  102.736   12.670 1.271439 18.06917 
1 1 1   21   16    9 o   58.425   13.618   0.3032   0.1255   0.4553   0.1754   0.1435   0.1797   70.948   15.788   45.367   17.468 25.58067 23.54572 
1 1 1   21   16   10 o  100.740   9.7123   0.8587   0.1553   0.7694   0.2287   0.9350   0.2115   91.453   16.154  103.164   13.049 -11.71104 20.76595 
1 1 1   21   16   11 o   48.235   14.804   0.2164   0.1257   0.1809   0.1699   0.2594   0.1870   45.929   17.141   52.144   18.174 -6.214432 24.98184 
1 1 1   21   16   12 o   40.053   14.904   0.1406   0.1282   0.2423   0.1877   0.0517   0.1756   48.943   18.067   36.888   16.000 12.05500 24.13328 
1 1 1   21   17    0 o  141.819   7.5216   1.6371   0.1703   1.6371   0.1703   1.6371   0.1703  141.819   7.5216  141.819   7.5216 0.000000 0.000000 
1 1 1   21   17    1 o  123.758   5.7668   1.2338   0.1147   1.3011   0.1580   1.1587   0.1668  126.721   7.7950  119.420   8.7517 7.301353 11.71982 
1 1 1   21   17    2 o  267.257   4.8298   5.7501   0.2074   5.4755   0.2796   6.0866   0.3094  260.567   6.6763  274.672   7.0098 -14.10513 9.680416 
1 1 1   21   17    3 o  265.871   5.1068   5.6935   0.2182   5.7566   0.3048   5.6273   0.3125  267.036   7.1021  263.973   7.3669 3.063751 10.23287 
1 1 1   21   17    4 o   66.612   10.133   0.3685   0.1051   0.2545   0.1420   0.5065   0.1562   54.796   15.452   77.692   12.968 -22.89573 20.17296 
1 1 1   21   17    5 f  104.408   7.2147   0.8862   0.1203   1.0208   0.1702   0.7518   0.1701  111.620   9.5800   95.256   11.335 16.36407 14.84118 
1 1 1   21   17    6 o   94.614   8.0130   0.7324   0.1207   0.8442   0.1705   0.6201   0.1709  100.966   10.667   85.766   12.791 15.20019 16.65544 
1 1 1   21   17    7 o  144.912   6.3996   1.7032   0.1490   1.6379   0.2111   1.7682   0.2104  141.064   9.3643  146.730   8.9681 -5.666931 12.96595 
1 1 1   21   17    8 o   64.759   12.612   0.3638   0.1265   0.4411   0.1806   0.2893   0.1774   70.040   16.340   56.960   17.600 13.08052 24.01572 
1 1 1   21   17    9 o  175.181   7.6469   2.5226   0.2153   2.5180   0.3051   2.5271   0.3038  172.616   11.057  172.983   10.985 -0.3672180 15.58625 
1 1 1   21   17   10 o   67.462   12.446   0.4033   0.1300   0.4286   0.1898   0.3809   0.1783   66.946   17.460   63.257   17.123 3.688938 24.45515 
1 1 1   21   17   11 o   51.510   15.512   0.2536   0.1390   0.3449   0.1954   0.1602   0.1976   58.348   18.540   45.311   18.056 13.03719 25.87954 
1 1 1   21   17   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   18    0 o  310.901   8.5606   7.8445   0.4270   7.8445   0.4270   7.8445   0.4270  310.901   8.5606  310.901   8.5606 0.000000 0.000000 
1 1 1   21   18    1 o  108.306   5.9104   0.9485   0.1025   0.9166   0.1452   0.9801   0.1447  106.091   8.5889  109.783   8.2617 -3.691116 11.91740 
1 1 1   21   18    2 o   74.091   7.5181   0.4481   0.0883   0.3361   0.1241   0.5630   0.1256   63.073   12.680   82.772   9.6245 -19.69872 15.91862 
1 1 1   21   18    3 o  148.692   5.5909   1.7829   0.1336   1.8463   0.1836   1.7115   0.1948  150.896   7.5939  145.120   8.3889 5.775787 11.31556 
1 1 1   21   18    4 o  126.126   6.1021   1.2847   0.1237   1.3759   0.1733   1.1900   0.1766  129.982   8.3402  120.668   9.1743 9.313904 12.39866 
1 1 1   21   18    5 o  134.199   6.5678   1.4574   0.1416   1.5170   0.2082   1.4061   0.1932  136.050   9.5851  131.048   9.2348 5.001892 13.31000 
1 1 1   21   18    6 o   48.340   12.838   0.2010   0.1014   0.1764   0.1452   0.2245   0.1417   47.024   16.032   51.311   15.709 -4.286907 22.44552 
1 1 1   21   18    7 f   43.622   13.885   0.1594   0.1096   0.0807   0.1530   0.2424   0.1570   39.756   15.873   52.904   16.595 -13.14761 22.96408 
1 1 1   21   18    8 o  126.477   7.4385   1.3134   0.1505   1.2640   0.2130   1.3627   0.2128  122.570   10.927  127.520   10.475 -4.950012 15.13704 
1 1 1   21   18    9 o   91.541   9.5755   0.7054   0.1388   0.6432   0.2004   0.7627   0.1923   84.499   15.326   93.423   13.177 -8.923538 20.21153 
1 1 1   21   18   10 o   81.685   10.305   0.5729   0.1323   0.5017   0.1884   0.6421   0.1857   72.924   16.466   84.269   14.221 -11.34528 21.75726 
1 1 1   21   18   11 o   38.302   15.105   0.1063   0.1370   0.0548   0.1827   0.1724   0.2069   38.167   16.439   45.855   18.406 -7.687176 24.67804 
1 1 1   21   19    0 o   69.131   10.617   0.4154   0.1097   0.4154   0.1097   0.4154   0.1097   69.131   10.617   69.131   10.617 0.000000 0.000000 
1 1 1   21   19    1 o  267.174   5.3022   5.7547   0.2276   5.4554   0.3197   6.0624   0.3242  259.666   7.6619  273.800   7.3686 -14.13446 10.63023 
1 1 1   21   19    2 o  128.765   5.7866   1.3379   0.1197   1.1739   0.1685   1.5052   0.1702  119.971   8.8007  136.125   7.8132 -16.15437 11.76856 
1 1 1   21   19    3 o  128.961   6.0671   1.3433   0.1257   1.2393   0.1801   1.4421   0.1756  123.130   9.1693  133.079   8.2511 -9.948875 12.33519 
1 1 1   21   19    4 o  154.046   5.9492   1.9178   0.1473   1.8327   0.1953   2.0299   0.2242  150.001   8.1329  157.684   8.8847 -7.682907 12.04502 
1 1 1   21   19    5 o  125.122   6.5205   1.2718   0.1307   1.0859   0.1831   1.4646   0.1865  114.707   10.035  133.740   8.7240 -19.03326 13.29713 
1 1 1   21   19    6 o   76.029   9.9069   0.4828   0.1182   0.4555   0.1730   0.5066   0.1618   72.043   15.410   76.710   13.623 -4.667679 20.56785 
1 1 1   21   19    7 o  153.396   7.1331   1.9189   0.1758   2.0547   0.2338   1.7421   0.2668  157.681   9.2669  144.000   11.629 13.68045 14.86981 
1 1 1   21   19    8 o   81.361   9.9114   0.5576   0.1269   0.7399   0.1842   0.3927   0.1751   92.636   12.705   65.558   16.606 27.07741 20.90876 
1 1 1   21   19    9 o   88.687   9.7212   0.6645   0.1363   0.7687   0.1977   0.5701   0.1881   93.447   13.561   79.310   15.314 14.13679 20.45509 
1 1 1   21   19   10 o   51.296   14.488   0.2444   0.1247   0.1848   0.1776   0.3024   0.1751   46.715   17.508   55.906   17.521 -9.190685 24.76955 
1 1 1   21   20    0 o  155.857   10.203   2.0117   0.2530   2.0117   0.2530   2.0117   0.2530  155.857   10.203  155.857   10.203 0.000000 0.000000 
1 1 1   21   20    1 o  157.212   6.4961   1.9980   0.1641   2.1400   0.2512   1.8922   0.2168  161.821   9.7039  152.341   8.8940 9.479904 13.16317 
1 1 1   21   20    2 o  196.615   6.3619   3.1254   0.2010   3.1921   0.2644   3.0341   0.3094  198.273   8.2988  192.590   10.031 5.683685 13.01924 
1 1 1   21   20    3 o  118.614   5.9040   1.1371   0.1125   1.0083   0.1596   1.2645   0.1587  110.902   9.0354  124.535   7.9710 -13.63280 12.04885 
1 1 1   21   20    4 o  151.496   6.2182   1.8579   0.1514   1.9285   0.2153   1.7890   0.2129  153.546   8.7631  147.796   9.0056 5.749695 12.56554 
1 1 1   21   20    5 o  276.277   7.2981   6.2066   0.3240   5.9323   0.4548   6.4894   0.4618  268.375   10.545  280.899   10.229 -12.52341 14.69133 
1 1 1   21   20    6 o   94.918   9.1264   0.7462   0.1375   0.8712   0.1997   0.6336   0.1896  101.369   12.526   85.543   14.295 15.82619 19.00647 
1 1 1   21   20    7 o   91.868   8.3093   0.6980   0.1213   0.7434   0.1751   0.6561   0.1683   93.479   11.931   87.596   12.292 5.883720 17.13074 
1 1 1   21   20    8 o   67.041   11.536   0.3879   0.1198   0.3569   0.1739   0.4159   0.1653   62.317   16.924   67.829   15.503 -5.512177 22.95122 
1 1 1   21   20    9 o   88.941   9.6349   0.6699   0.1355   0.7215   0.1970   0.6236   0.1866   89.877   14.107   83.221   14.483 6.655762 20.21802 
1 1 1   21   20   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   21    0 o  223.026   11.185   4.1343   0.3986   4.1343   0.3986   4.1343   0.3986  223.026   11.185  223.026   11.185 0.000000 0.000000 
1 1 1   21   21    1 o   84.053   7.7560   0.5782   0.1036   0.5449   0.1383   0.6208   0.1563   80.842   10.924   86.203   11.579 -5.360558 15.91864 
1 1 1   21   21    2 o   39.467   13.223   0.1225   0.0988   0.0791   0.1365   0.1702   0.1431   38.584   15.123   46.531   15.912 -7.946468 21.95211 
1 1 1   21   21    3 o   55.256   8.7607   0.2548   0.0752   0.1996   0.1083   0.3063   0.1045   48.269   13.454   60.092   11.237 -11.82299 17.52917 
1 1 1   21   21    4 o  140.576   6.2562   1.6014   0.1413   1.3612   0.2075   1.8092   0.1930  128.354   10.142  148.785   8.1038 -20.43105 12.98233 
1 1 1   21   21    5 o  107.266   7.3334   0.9409   0.1257   0.8414   0.1787   1.0383   0.1767  100.196   11.295  111.917   9.9292 -11.72038 15.03873 
1 1 1   21   21    6 o   47.907   13.443   0.1995   0.1077   0.0694   0.1487   0.3433   0.1563   38.542   15.555   62.112   15.662 -23.56956 22.07360 
1 1 1   21   21    7 o   60.859   13.184   0.3250   0.1252   0.2173   0.1792   0.4278   0.1750   50.987   17.791   68.899   16.096 -17.91152 23.99206 
1 1 1   21   21    8 o   23.774   11.262  -0.1235   0.1148  -0.1755   0.1535  -0.0575   0.1731   26.891   12.819   33.535   15.134 -6.643393 19.83324 
1 1 1   21   21    9 o   69.059   29.020   0.5349   0.5458   0.5349   0.5458   0.0000   0.0000   69.059   29.020  ?   ?  0.000000 29.02014 
1 1 1   21   22    0 o   34.982   22.224   0.0871   0.2724   0.0871   0.2724   0.0871   0.2724   34.982   22.224   34.982   22.224 0.000000 0.000000 
1 1 1   21   22    1 o   51.484   18.274   0.2041   0.1897   0.0874   0.2643   0.3279   0.2723   49.254   20.407   63.026   21.934 -13.77164 29.95951 
1 1 1   21   22    2 o  119.775   7.6816   1.1710   0.1471   1.1182   0.2032   1.2289   0.2131  116.080   11.027  121.740   11.013 -5.659813 15.58448 
1 1 1   21   22    3 o   61.803   14.343   0.3323   0.1397   0.5914   0.2232   0.1654   0.1791   81.787   17.511   47.922   17.657 33.86495 24.86740 
1 1 1   21   22    4 o  114.402   6.2705   1.0644   0.1148   0.8957   0.1620   1.2346   0.1628  103.991   9.8108  122.706   8.3052 -18.71594 12.85414 
1 1 1   21   22    5 o  113.088   6.7395   1.0431   0.1219   1.0478   0.1744   1.0387   0.1705  112.438   9.7511  112.007   9.5625 0.4308090 13.65744 
1 1 1   21   22    6 o   40.975   13.895   0.1353   0.1091   0.2820   0.1527  -0.0174   0.1558   56.306   16.082   34.044   14.913 22.26168 21.93250 
1 1 1   21   22    7 o   36.346   13.826   0.0869   0.1117   0.0621   0.1632   0.1087   0.1531   38.976   16.084   41.282   16.062 -2.305485 22.73051 
1 1 1   21   22    8 o   79.809   21.364   0.6400   0.2794   0.3859   0.3463   1.1141   0.4730   63.465   24.296   98.549   28.349 -35.08384 37.33605 
1 1 1   21   23    0 o   30.854   20.370   0.0012   0.2610   0.0012   0.2610   0.0012   0.2610   30.854   20.370   30.854   20.370 0.000000 0.000000 
1 1 1   21   23    1 o   83.911   15.911   0.6120   0.2067   0.7893   0.2957   0.4427   0.2890   93.723   20.229   70.504   22.561 23.21886 30.30194 
1 1 1   21   23    2 o   76.622   9.4849   0.4876   0.1143   0.5600   0.1586   0.4093   0.1649   81.286   12.544   68.438   15.367 12.84816 19.83698 
1 1 1   21   23    3 o   67.971   13.544   0.3987   0.1427   0.3528   0.1975   0.4488   0.2065   63.085   18.368   70.871   18.078 -7.785732 25.77200 
1 1 1   21   23    4 o   91.810   6.8003   0.6885   0.0996   0.7138   0.1442   0.6654   0.1378   92.686   9.8333   89.487   9.7366 3.199425 13.83819 
1 1 1   21   23    5 o   77.135   10.262   0.4997   0.1240   0.5539   0.1725   0.4415   0.1785   79.944   13.932   70.401   16.127 9.543243 21.31106 
1 1 1   21   23    6 o   50.765   13.097   0.2266   0.1076   0.2500   0.1565   0.2056   0.1481   53.175   16.547   49.029   16.183 4.146118 23.14514 
1 1 1   21   23    7 o   50.359   24.046  -0.3707   0.5448  -0.3707   0.5448   0.0000   0.0000   50.359   24.046  ?   ?  0.000000 24.04649 
1 1 1   21   24    0 o   74.299   25.230   0.6460   0.2699   0.6460   0.2699   0.6460   0.2699   74.299   25.230   74.299   25.230 0.000000 0.000000 
1 1 1   21   24    1 o   38.993   16.178   0.0457   0.1665   0.1035   0.2418  -0.0064   0.2295   48.255   19.703   42.038   18.263 6.216805 26.86579 
1 1 1   21   24    2 o   75.490   11.019   0.4793   0.1297   0.6452   0.2651   0.4271   0.1488   84.444   19.871   70.377   13.647 14.06747 24.10535 
1 1 1   21   24    3 o  135.374   7.3835   1.4960   0.1600   1.5863   0.2261   1.4055   0.2265  138.423   10.238  129.981   10.945 8.441895 14.98649 
1 1 1   21   24    4 o   40.455   15.924   0.0921   0.1520   0.0441   0.2205   0.1355   0.2098   43.250   18.324   47.429   18.696 -4.178757 26.17803 
1 1 1   21   24    5 f   84.159   8.3929   0.5868   0.1120   0.3629   0.1619   0.7926   0.1551   63.583   15.886   97.334   10.063 -33.75135 18.80520 
1 1 1   21   24    6 o   95.685   33.520   1.1208   0.6365   1.1208   0.6365   0.0000   0.0000   95.685   33.520  ?   ?  0.000000 33.51994 
1 1 1   21   25    0 f   59.461   28.149   0.5235   0.3050   0.5235   0.3050   0.5235   0.3050   59.461   28.149   59.461   28.149 0.000000 0.000000 
1 1 1   21   25    1 o   82.106   17.616   0.6004   0.2255   0.5144   0.3185   0.6868   0.3192   74.639   23.662   85.710   22.785 -11.07088 32.84943 
1 1 1   21   25    2 o   79.072   17.748   0.5602   0.2200   0.2287   0.3074   0.9079   0.3149   57.913   22.695   99.859   20.315 -41.94599 30.45925 
1 1 1   21   25    3 o  105.635   8.6458   0.9206   0.1455   0.8586   0.2068   0.9813   0.2047  100.305   13.147  107.822   12.018 -7.517624 17.81209 
1 1 1   21   25    4 o   55.259   21.469   0.2217   0.2733  -0.0372   0.3847   0.4854   0.3883   50.927   22.807   71.968   26.075 -21.04070 34.64184 
1 1 1   21   26    0 o   51.590   35.164   0.6030   0.8993   0.6030   0.8993   0.6030   0.8993   51.590   35.164   51.590   35.164 0.000000 0.000000 
1 1 1   21   26    1 o   86.024   35.982   0.6931   0.8330   0.6931   0.8330   0.0000   0.0000   86.024   35.982  ?   ?  0.000000 35.98167 
1 1 1   22    1    0 o  138.953   7.0637   1.5641   0.1568   1.5641   0.1568   1.5641   0.1568  138.953   7.0637  138.953   7.0637 0.000000 0.000000 
1 1 1   22    1    1 o  545.374   3.9957   23.903   0.3502   23.579   0.4913   24.238   0.4992  541.607   5.6453  549.120   5.6574 -7.512817 7.992193 
1 1 1   22    1    2 o  732.674   4.7146   43.145   0.5551   43.736   0.8140   42.632   0.7590  737.545   6.8676  728.205   6.4856 9.339722 9.446026 
1 1 1   22    1    3 o  588.603   4.5825   27.846   0.4335   27.653   0.6093   28.043   0.6167  586.476   6.4653  590.594   6.4982 -4.118042 9.166582 
1 1 1   22    1    4 o  479.955   4.3113   18.514   0.3325   18.488   0.4697   18.541   0.4708  479.544   6.0953  480.223   6.1007 -0.6789551 8.623826 
1 1 1   22    1    5 o  499.317   4.2940   20.039   0.3445   19.795   0.4915   20.275   0.4831  496.181   6.1643  502.161   5.9869 -5.980713 8.593115 
1 1 1   22    1    6 o  394.411   4.8254   12.506   0.3058   12.725   0.4322   12.285   0.4329  397.759   6.7614  390.817   6.8922 6.942230 9.655046 
1 1 1   22    1    7 o  363.584   4.8191   10.629   0.2816   10.886   0.4004   10.377   0.3961  367.841   6.7731  359.126   6.8629 8.715210 9.642282 
1 1 1   22    1    8 o  228.565   5.4139   4.2024   0.1989   4.5045   0.2868   3.9229   0.2759  236.507   7.5470  220.698   7.7801 15.80888 10.83911 
1 1 1   22    1    9 o  202.351   6.5968   3.2985   0.2145   3.5606   0.3003   3.0253   0.3065  210.015   8.8976  193.231   9.9054 16.78456 13.31477 
1 1 1   22    1   10 o   45.087   15.722   0.1504   0.1399   0.1087   0.1883   0.2019   0.2091   45.543   17.784   53.203   19.157 -7.660442 26.13952 
1 1 1   22    1   11 o  109.470   8.4922   0.9791   0.1482   0.9226   0.2127   1.0324   0.2066  105.117   12.861  111.627   11.694 -6.509766 17.38247 
1 1 1   22    1   12 o   33.045   13.872   0.0228   0.1245   0.0131   0.1652   0.0355   0.1894   36.802   15.736   40.268   17.017 -3.465874 23.17725 
1 1 1   22    1   13 o   56.899   15.180   0.2985   0.1414   0.2488   0.2093   0.3403   0.1917   52.901   19.146   59.702   18.274 -6.800919 26.46671 
1 1 1   22    1   14 o   68.284   13.193   0.4386   0.1395   0.3526   0.1900   0.5394   0.2056   57.319   18.287   71.613   17.911 -14.29408 25.59719 
1 1 1   22    1   15 o   44.182   14.976   0.2129   0.1267   0.2884   0.1761   0.1319   0.1824   48.626   17.568   38.679   16.536 9.947453 24.12650 
1 1 1   22    1   16 o   38.474   15.119   0.1820   0.1368   0.2229   0.1891   0.1371   0.1981   40.040   16.967   36.049   16.237 3.990334 23.48432 
1 1 1   22    1   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2    0 f  307.598   6.3206   7.6149   0.3121   7.6149   0.3121   7.6149   0.3121  307.598   6.3206  307.598   6.3206 0.000000 0.000000 
1 1 1   22    2    1 o  836.229   4.4292   56.201   0.5952   56.229   0.8415   56.174   0.8420  836.323   6.2612  835.915   6.2682 0.4077148 8.859653 
1 1 1   22    2    2 o  620.679   4.2625   30.962   0.4251   30.733   0.5998   31.193   0.6028  618.303   6.0361  622.911   6.0215 -4.608215 8.526037 
1 1 1   22    2    3 o  942.721   4.4614   71.430   0.6759   71.293   0.9501   71.570   0.9617  941.682   6.2783  943.499   6.3429 -1.817322 8.924682 
1 1 1   22    2    4 o  754.740   4.4050   45.784   0.5343   45.125   0.7476   46.473   0.7638  749.164   6.2099  760.267   6.2516 -11.10315 8.811653 
1 1 1   22    2    5 o  204.580   4.9807   3.3645   0.1637   3.3984   0.2311   3.3303   0.2321  205.559   6.9946  203.487   7.0974 2.072479 9.964815 
1 1 1   22    2    6 o  438.146   4.3663   15.432   0.3074   15.372   0.4301   15.494   0.4396  437.198   6.1216  438.931   6.2324 -1.732574 8.735963 
1 1 1   22    2    7 o  367.977   4.6071   10.887   0.2724   10.878   0.3819   10.897   0.3888  367.703   6.4630  368.016   6.5735 -0.3129883 9.218554 
1 1 1   22    2    8 o  134.629   7.1688   1.4637   0.1545   1.4860   0.2138   1.4392   0.2237  135.352   9.8968  133.105   10.542 2.246887 14.45990 
1 1 1   22    2    9 o   43.578   14.925   0.1422   0.1259   0.2697   0.1796   0.0191   0.1764   57.355   17.707   39.228   16.493 18.12732 24.19822 
1 1 1   22    2   10 o   53.092   14.976   0.2381   0.1333   0.1864   0.1797   0.3015   0.1989   50.338   17.794   60.143   18.644 -9.805645 25.77307 
1 1 1   22    2   11 o  106.684   8.4404   0.9309   0.1435   0.8120   0.1967   1.0663   0.2099   98.460   12.728  113.360   11.690 -14.90004 17.28215 
1 1 1   22    2   12 o  153.311   7.4453   1.9183   0.1834   1.8237   0.2493   2.0300   0.2708  147.990   10.554  156.009   10.870 -8.018707 15.15020 
1 1 1   22    2   13 o   43.674   15.600   0.1604   0.1384   0.0311   0.1969   0.2868   0.1947   39.158   16.963   55.047   18.564 -15.88852 25.14726 
1 1 1   22    2   14 o   51.949   14.979   0.2702   0.1319   0.4397   0.1872   0.1029   0.1860   64.191   17.613   39.866   16.856 24.32523 24.37917 
1 1 1   22    2   15 o   50.282   15.031   0.2798   0.1308   0.0306   0.1760   0.5874   0.1956   33.468   15.168   70.931   17.309 -37.46283 23.01442 
1 1 1   22    2   16 o   30.116   13.620   0.0456   0.1411   0.0890   0.1996   0.0024   0.1994   33.948   15.670   31.122   14.771 2.826345 21.53428 
1 1 1   22    3    0 o  614.427   5.7646   30.352   0.5691   30.352   0.5691   30.352   0.5691  614.427   5.7646  614.427   5.7646 0.000000 0.000000 
1 1 1   22    3    1 o  299.916   4.2217   7.2292   0.2035   7.3038   0.2892   7.1561   0.2863  301.422   5.9710  298.359   5.9714 3.062653 8.444489 
1 1 1   22    3    2 o  774.513   4.1578   48.211   0.5175   48.571   0.7346   47.857   0.7291  777.300   5.8810  771.564   5.8805 5.735474 8.316594 
1 1 1   22    3    3 o  129.852   5.4766   1.3555   0.1143   1.2999   0.1608   1.4121   0.1624  126.884   7.9268  132.286   7.6737 -5.401260 11.03265 
1 1 1   22    3    4 o  328.914   4.6454   8.6959   0.2455   9.1056   0.3738   8.3848   0.3257  336.495   6.9119  322.928   6.2756 13.56757 9.335840 
1 1 1   22    3    5 o  110.173   7.0922   0.9803   0.1249   0.8911   0.1666   1.0949   0.1888  104.727   10.019  116.165   10.217 -11.43752 14.30978 
1 1 1   22    3    6 o  499.331   4.6168   20.044   0.3705   20.183   0.5242   19.906   0.5237  500.922   6.5116  497.464   6.5505 3.458221 9.236352 
1 1 1   22    3    7 o  254.540   4.9667   5.2102   0.2032   5.2541   0.2836   5.1640   0.2912  255.510   6.9072  253.296   7.1530 2.214767 9.943592 
1 1 1   22    3    8 o  164.668   6.7771   2.1835   0.1793   2.2188   0.2468   2.1441   0.2611  165.573   9.3127  162.655   10.037 2.917831 13.69158 
1 1 1   22    3    9 o   90.384   10.367   0.6700   0.1479   0.5297   0.2050   0.8220   0.2134   78.965   16.681   99.574   13.701 -20.60912 21.58585 
1 1 1   22    3   10 o  149.757   7.2943   1.8129   0.1755   1.6805   0.2446   1.9536   0.2521  143.306   10.697  154.691   10.199 -11.38477 14.77998 
1 1 1   22    3   11 o   54.834   13.894   0.2595   0.1226   0.2690   0.1689   0.2490   0.1781   56.082   17.151   54.613   17.737 1.468876 24.67304 
1 1 1   22    3   12 o   76.672   11.620   0.5020   0.1387   0.3657   0.1856   0.6745   0.2087   63.346   17.599   87.369   15.431 -24.02316 23.40622 
1 1 1   22    3   13 o   98.927   11.367   0.8521   0.1774   0.8914   0.2507   0.8126   0.2511   97.219   16.645   91.906   17.646 5.313629 24.25828 
1 1 1   22    3   14 o   49.593   16.398   0.2563   0.1520   0.4524   0.2158   0.0631   0.2142   62.663   19.419   39.079   17.288 23.58438 25.99945 
1 1 1   22    3   15 o   32.994   14.128   0.0708   0.1335   0.4996   0.1946  -0.3107   0.1836   63.454   18.162   24.282   12.073 39.17187 21.80849 
1 1 1   22    3   16 o   59.673   16.077   0.4607   0.1576   0.4306   0.2248   0.4898   0.2211   48.473   19.276   52.436   19.558 -3.963551 27.46051 
1 1 1   22    4    0 o  139.911   7.5365   1.5875   0.1683   1.5875   0.1683   1.5875   0.1683  139.911   7.5365  139.911   7.5365 0.000000 0.000000 
1 1 1   22    4    1 o  852.679   4.2047   58.434   0.5761   58.726   0.8182   58.147   0.8115  854.694   5.9569  850.473   5.9374 4.220398 8.410584 
1 1 1   22    4    2 o  356.698   4.2080   10.226   0.2412   10.320   0.3414   10.132   0.3408  358.286   5.9296  355.010   5.9743 3.276276 8.417367 
1 1 1   22    4    3 o  146.608   5.8086   1.7280   0.1368   1.8350   0.1935   1.6209   0.1936  150.830   8.0122  141.689   8.5411 9.141556 11.71094 
1 1 1   22    4    4 o  532.236   4.7086   22.770   0.4027   22.325   0.5578   23.255   0.5820  526.901   6.5881  537.754   6.7350 -10.85327 9.421435 
1 1 1   22    4    5 f  446.621   4.3242   16.034   0.3104   16.098   0.4364   15.968   0.4415  447.428   6.0688  445.605   6.1657 1.823151 8.651380 
1 1 1   22    4    6 o  131.598   6.2107   1.3930   0.1313   1.3239   0.1792   1.4733   0.1931  127.924   8.7685  134.964   8.9543 -7.039261 12.53264 
1 1 1   22    4    7 o   79.061   9.4629   0.5110   0.1178   0.3244   0.1592   0.7371   0.1752   62.073   15.894   94.823   11.750 -32.74979 19.76551 
1 1 1   22    4    8 o  246.389   5.7221   4.8864   0.2266   4.9169   0.3069   4.8499   0.3358  246.977   7.7334  245.203   8.5228 1.773987 11.50842 
1 1 1   22    4    9 o  138.559   7.8094   1.5551   0.1732   1.5994   0.2563   1.5180   0.2349  139.875   11.505  136.386   10.806 3.488708 15.78437 
1 1 1   22    4   10 o  177.678   6.5423   2.5502   0.1868   2.7479   0.2589   2.3357   0.2697  184.047   8.7549  169.162   9.9671 14.88493 13.26617 
1 1 1   22    4   11 o   67.933   11.809   0.3913   0.1242   0.3359   0.1728   0.4507   0.1787   61.841   16.905   71.790   15.911 -9.948738 23.21511 
1 1 1   22    4   12 o   42.423   14.617   0.1466   0.1208   0.0651   0.1651   0.2404   0.1772   39.326   16.194   52.532   17.712 -13.20620 23.99899 
1 1 1   22    4   13 o  109.084   10.138   1.0237   0.1757   1.1085   0.2548   0.9470   0.2425  109.640   14.846  100.703   15.482 8.936920 21.44988 
1 1 1   22    4   14 o   56.791   16.385   0.3429   0.1578   0.3399   0.2358   0.3453   0.2124   53.442   20.146   54.405   19.335 -0.9634781 27.92255 
1 1 1   22    4   15 o   48.056   15.647   0.2653   0.1386   0.3948   0.1992   0.1437   0.1930   54.490   18.770   39.048   16.855 15.44154 25.22705 
1 1 1   22    4   16 o   43.653   16.468   0.2837   0.1576   0.2668   0.2128   0.3042   0.2347   39.953   17.466   40.878   18.089 -0.9257050 25.14508 
1 1 1   22    5    0 o  153.144   7.3172   1.8985   0.1791   1.8985   0.1791   1.8985   0.1791  153.144   7.3172  153.144   7.3172 0.000000 0.000000 
1 1 1   22    5    1 o  121.440   5.8086   1.1856   0.1134   1.4140   0.1622   0.9675   0.1585  132.377   7.6575  109.285   9.1070 23.09165 11.89855 
1 1 1   22    5    2 o  902.688   4.4907   65.494   0.6514   66.020   0.9235   64.973   0.9190  906.156   6.3419  898.944   6.3619 7.212219 8.982977 
1 1 1   22    5    3 o  144.775   5.9650   1.6852   0.1388   1.4141   0.1900   1.9951   0.2032  132.265   8.9928  157.278   8.0660 -25.01271 12.08020 
1 1 1   22    5    4 o   95.786   7.4116   0.7424   0.1132   0.9585   0.1662   0.5553   0.1546  108.696   9.6122   82.147   12.073 26.54881 15.43221 
1 1 1   22    5    5 o  114.604   7.0517   1.0606   0.1292   1.0618   0.1782   1.0592   0.1877  114.406   9.7892  114.204   10.338 0.2010345 14.23716 
1 1 1   22    5    6 o  105.713   7.4352   0.9039   0.1255   0.8896   0.1745   0.9192   0.1806  104.519   10.533  106.232   10.728 -1.712914 15.03472 
1 1 1   22    5    7 o  239.946   5.5544   4.6320   0.2142   4.5516   0.3022   4.7133   0.3036  237.694   7.9103  241.887   7.8110 -4.193039 11.11688 
1 1 1   22    5    8 o  358.615   5.1165   10.350   0.2949   10.916   0.4180   9.7892   0.4160  368.024   7.0679  348.460   7.4286 19.56476 10.25379 
1 1 1   22    5    9 o   96.346   9.8079   0.7600   0.1497   0.9680   0.2117   0.5519   0.2118  108.328   12.386   80.403   16.925 27.92542 20.97359 
1 1 1   22    5   10 o  215.628   6.1958   3.7559   0.2147   3.8003   0.3076   3.7138   0.2998  216.298   8.8506  213.854   8.7226 2.443161 12.42643 
1 1 1   22    5   11 o   64.705   12.161   0.3580   0.1218   0.2514   0.1682   0.4757   0.1767   54.193   17.196   73.754   15.402 -19.56041 23.08565 
1 1 1   22    5   12 o   79.793   11.144   0.5454   0.1390   0.4152   0.1904   0.6940   0.2034   66.702   17.532   88.241   14.872 -21.53832 22.99041 
1 1 1   22    5   13 o   23.586   11.426  -0.1876   0.1337  -0.2684   0.1935  -0.1136   0.1851   27.844   13.547   31.488   14.722 -3.644005 20.00645 
1 1 1   22    5   14 o   39.860   15.390   0.1455   0.1398   0.2975   0.1985  -0.0040   0.1969   51.013   18.618   34.831   15.885 16.18195 24.47344 
1 1 1   22    5   15 f   52.457   15.492   0.3147   0.1396   0.3432   0.2001   0.2876   0.1950   50.405   18.643   46.938   18.161 3.467030 26.02661 
1 1 1   22    5   16 o   40.227   20.695   1.7189   0.9979   1.7189   0.9979   0.0000   0.0000   40.227   20.695  ?   ?  0.000000 20.69522 
1 1 1   22    6    0 o  980.612   6.7572   77.321   1.0647   77.321   1.0647   77.321   1.0647  980.612   6.7572  980.612   6.7572 0.000000 0.000000 
1 1 1   22    6    1 o  528.304   4.6361   22.434   0.3936   23.054   0.5608   21.831   0.5526  535.467   6.5168  521.065   6.5992 14.40265 9.274609 
1 1 1   22    6    2 o  425.430   4.3411   14.547   0.2968   14.618   0.4107   14.470   0.4294  426.397   5.9932  424.221   6.2988 2.176697 8.694451 
1 1 1   22    6    3 o  458.478   4.4530   16.896   0.3281   16.820   0.4634   16.973   0.4646  457.352   6.3047  459.430   6.2928 -2.077484 8.907806 
1 1 1   22    6    4 o  646.490   4.5065   33.597   0.4682   33.332   0.6583   33.868   0.6660  643.792   6.3630  648.944   6.3863 -5.151489 9.015110 
1 1 1   22    6    5 o  520.923   4.6563   21.816   0.3898   22.550   0.5537   21.096   0.5488  529.458   6.5082  512.092   6.6687 17.36621 9.318175 
1 1 1   22    6    6 o  213.541   6.1568   3.6688   0.2113   3.8290   0.2980   3.5069   0.2995  218.023   8.5068  208.627   8.9343 9.396240 12.33647 
1 1 1   22    6    7 o  124.172   6.8118   1.2454   0.1354   1.4061   0.1901   1.0798   0.1929  131.719   9.0349  115.144   10.544 16.57452 13.88522 
1 1 1   22    6    8 o  260.094   5.8544   5.4484   0.2447   4.9863   0.3299   6.0135   0.3648  248.527   8.2606  272.919   8.3182 -24.39178 11.72299 
1 1 1   22    6    9 o   32.619   13.204   0.0380   0.1075   0.1936   0.1537  -0.1109   0.1504   49.571   16.493   29.685   13.666 19.88542 21.41874 
1 1 1   22    6   10 o   35.282   13.813   0.0643   0.1138   0.0341   0.1598   0.0952   0.1621   37.938   15.806   42.100   16.486 -4.161980 22.83836 
1 1 1   22    6   11 o  152.751   6.8902   1.8979   0.1691   1.7799   0.2357   2.0233   0.2428  146.594   10.067  156.499   9.7035 -9.905106 13.98188 
1 1 1   22    6   12 o   43.769   15.096   0.1617   0.1289   0.3846   0.1777  -0.0856   0.1871   64.018   16.990   33.610   15.388 30.40836 22.92284 
1 1 1   22    6   13 o   77.093   12.370   0.5397   0.1481   0.7063   0.2141   0.3871   0.2050   85.098   16.252   60.550   18.954 24.54798 24.96754 
1 1 1   22    6   14 o   37.299   14.869   0.1161   0.1341   0.0790   0.1838   0.1582   0.1959   37.492   16.316   42.061   17.510 -4.569859 23.93367 
1 1 1   22    6   15 o   37.281   15.010   0.1406   0.1381   0.1474   0.1921   0.1333   0.1986   38.654   16.750   38.127   16.766 0.5268936 23.69956 
1 1 1   22    7    0 o   56.518   17.819   0.3237   0.1422   0.3237   0.1422   0.3237   0.1422   56.518   17.819   56.518   17.819 0.000000 0.000000 
1 1 1   22    7    1 o  246.479   4.6601   4.8833   0.1846   4.7814   0.2617   4.9841   0.2604  243.843   6.6787  248.964   6.5080 -5.120758 9.325212 
1 1 1   22    7    2 o  249.652   4.8440   5.0101   0.1943   5.0698   0.2761   4.9515   0.2736  251.077   6.8423  248.130   6.8618 2.947113 9.690281 
1 1 1   22    7    3 o  218.916   5.2034   3.8529   0.1831   3.9990   0.2569   3.7023   0.2609  222.970   7.1710  214.526   7.5666 8.444168 10.42482 
1 1 1   22    7    4 o  786.515   4.4995   49.730   0.5687   50.196   0.8232   49.303   0.7866  789.983   6.4844  782.953   6.2516 7.030518 9.007217 
1 1 1   22    7    5 o  285.513   5.4536   6.5559   0.2502   6.7574   0.3512   6.3480   0.3566  289.749   7.5418  280.810   7.9029 8.938873 10.92404 
1 1 1   22    7    6 o  161.781   6.0184   2.1060   0.1565   2.3319   0.2155   1.8541   0.2276  170.146   7.8808  151.350   9.4032 18.79602 12.26892 
1 1 1   22    7    7 o   38.836   14.125   0.1004   0.1141   0.1095   0.1590   0.0907   0.1639   43.442   16.503   42.523   16.595 0.9191284 23.40380 
1 1 1   22    7    8 o  213.790   6.5696   3.6850   0.2257   3.6319   0.3420   3.7259   0.3004  211.764   10.050  214.699   8.7072 -2.935898 13.29732 
1 1 1   22    7    9 o  149.075   7.1335   1.7961   0.1709   2.2671   0.2566   1.4206   0.2291  166.819   9.6117  131.630   10.930 35.18954 14.55483 
1 1 1   22    7   10 o   81.043   10.056   0.5450   0.1281   0.8175   0.1876   0.3064   0.1755   98.919   12.048   59.464   17.314 39.45580 21.09333 
1 1 1   22    7   11 o   42.508   14.173   0.1484   0.1135   0.2400   0.1549   0.0423   0.1667   52.439   16.486   38.401   16.083 14.03746 23.03143 
1 1 1   22    7   12 o   66.703   12.724   0.3962   0.1314   0.5884   0.1877   0.2112   0.1841   80.210   15.114   49.373   17.943 30.83669 23.46082 
1 1 1   22    7   13 o   36.117   14.668   0.0834   0.1331   0.0207   0.1876   0.1469   0.1889   36.531   16.168   43.190   17.497 -6.659649 23.82372 
1 1 1   22    7   14 o   90.661   11.132   0.7581   0.1588   0.7721   0.2193   0.7427   0.2302   85.300   16.592   81.752   18.011 3.548141 24.48886 
1 1 1   22    7   15 o   44.824   15.925   0.2442   0.1441   0.3485   0.1970   0.1242   0.2113   49.694   18.475   37.519   16.846 12.17422 25.00192 
1 1 1   22    8    0 o  336.026   7.6277   9.0953   0.4114   9.0953   0.4114   9.0953   0.4114  336.026   7.6277  336.026   7.6277 0.000000 0.000000 
1 1 1   22    8    1 o  307.033   5.2642   7.5787   0.2597   7.5612   0.3841   7.5935   0.3525  306.574   7.7969  307.260   7.1401 -0.6863403 10.57225 
1 1 1   22    8    2 o  483.376   4.4447   18.782   0.3453   18.752   0.5032   18.808   0.4746  482.875   6.4843  483.626   6.1069 -0.7514954 8.907317 
1 1 1   22    8    3 o  546.519   4.6573   24.012   0.4090   24.205   0.5933   23.837   0.5647  548.557   6.7302  544.392   6.4546 4.164185 9.325106 
1 1 1   22    8    4 o  389.596   4.7671   12.204   0.2985   11.831   0.4144   12.605   0.4302  383.481   6.7247  395.824   6.7634 -12.34219 9.537524 
1 1 1   22    8    5 o  527.651   5.1443   22.392   0.4362   22.026   0.6475   22.696   0.5903  523.017   7.7035  531.021   6.9171 -8.003662 10.35327 
1 1 1   22    8    6 o  311.719   4.8662   7.8161   0.2438   7.7852   0.3414   7.8481   0.3482  310.938   6.8319  312.180   6.9406 -1.242188 9.738997 
1 1 1   22    8    7 o  133.340   7.1245   1.4373   0.1521   1.5652   0.2138   1.3062   0.2164  138.829   9.6435  126.590   10.741 12.23923 14.43489 
1 1 1   22    8    8 o   73.180   10.434   0.4430   0.1192   0.3761   0.1647   0.5167   0.1729   66.391   15.683   78.324   14.259 -11.93314 21.19616 
1 1 1   22    8    9 o  160.256   6.4225   2.0747   0.1654   2.3236   0.2344   1.8278   0.2334  169.010   8.6589  149.583   9.7649 19.42668 13.05102 
1 1 1   22    8   10 f   97.820   8.8345   0.7873   0.1374   0.8804   0.1834   0.6683   0.2073  102.765   11.294   88.039   15.202 14.72624 18.93809 
1 1 1   22    8   11 o   76.521   11.925   0.5030   0.1419   0.6479   0.1937   0.3353   0.2084   85.814   14.566   60.540   19.134 25.27392 24.04753 
1 1 1   22    8   12 o   58.160   14.423   0.3135   0.1341   0.4845   0.1884   0.1377   0.1910   71.177   16.753   44.333   17.723 26.84376 24.38760 
1 1 1   22    8   13 o   28.632   12.948  -0.0307   0.1275  -0.0956   0.1789   0.0363   0.1816   30.986   14.483   36.609   16.068 -5.622938 21.63170 
1 1 1   22    8   14 o   62.684   14.493   0.4015   0.1431   0.3707   0.2042   0.4311   0.2005   55.258   19.006   60.124   18.737 -4.865662 26.68874 
1 1 1   22    8   15 o   31.760   14.023   0.0623   0.1403   0.2528   0.1939  -0.1471   0.2032   42.918   17.597   28.320   13.802 14.59834 22.36415 
1 1 1   22    9    0 o  140.530   8.4415   1.6061   0.1891   1.6061   0.1891   1.6061   0.1891  140.530   8.4415  140.530   8.4415 0.000000 0.000000 
1 1 1   22    9    1 o  232.992   4.8998   4.3642   0.1835   4.1528   0.2585   4.5787   0.2604  227.209   7.0803  238.588   6.7915 -11.37885 9.810916 
1 1 1   22    9    2 o  352.346   4.5031   9.9802   0.2550   10.582   0.3658   9.4118   0.3556  362.720   6.2751  342.073   6.4692 20.64630 9.012627 
1 1 1   22    9    3 o  215.822   5.4778   3.7457   0.1900   4.0073   0.2498   3.3870   0.2925  223.174   6.9662  205.088   8.8763 18.08568 11.28344 
1 1 1   22    9    4 o  286.372   5.8011   6.5967   0.2670   6.6896   0.3467   6.4615   0.4185  288.273   7.4837  283.182   9.1955 5.091003 11.85593 
1 1 1   22    9    5 o  436.485   4.6985   15.322   0.3296   15.839   0.4542   14.747   0.4789  443.621   6.3713  427.982   6.9635 15.63889 9.438446 
1 1 1   22    9    6 o  164.575   6.4662   2.1812   0.1710   2.3927   0.2448   1.9794   0.2390  171.971   8.8872  156.281   9.5638 15.68956 13.05563 
1 1 1   22    9    7 o  168.499   6.5495   2.2884   0.1773   2.3160   0.2476   2.2594   0.2541  169.017   9.1516  166.869   9.5147 2.147339 13.20161 
1 1 1   22    9    8 o  249.338   5.6490   5.0116   0.2263   5.1625   0.3231   4.8663   0.3171  252.658   7.9587  245.286   8.0459 7.372467 11.31716 
1 1 1   22    9    9 f  109.364   7.7761   0.9746   0.1358   1.0177   0.1909   0.9305   0.1931  111.057   10.835  105.962   11.528 5.095123 15.82078 
1 1 1   22    9   10 o   26.422   12.138  -0.0790   0.1178  -0.2020   0.1601   0.0659   0.1738   27.232   13.012   40.735   16.677 -13.50290 21.15322 
1 1 1   22    9   11 o   47.455   15.346   0.1964   0.1334   0.3914   0.1956   0.0267   0.1825   64.674   18.105   38.483   16.498 26.19085 24.49462 
1 1 1   22    9   12 o   45.481   15.456   0.1872   0.1350   0.1018   0.1806   0.2952   0.2031   41.243   16.955   54.867   18.953 -13.62395 25.42996 
1 1 1   22    9   13 f   43.456   15.176   0.1801   0.1304   0.2879   0.1840   0.0711   0.1849   52.170   18.036   38.339   16.524 13.83107 24.46054 
1 1 1   22    9   14 o   90.041   10.801   0.7484   0.1532   1.0324   0.2220   0.4903   0.2116  101.813   13.936   63.289   19.160 38.52418 23.69205 
1 1 1   22    9   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   10    0 o  175.505   7.6246   2.4923   0.2141   2.4923   0.2141   2.4923   0.2141  175.505   7.6246  175.505   7.6246 0.000000 0.000000 
1 1 1   22   10    1 o  235.414   5.0297   4.4560   0.1903   4.8332   0.2730   4.0997   0.2653  245.101   6.9319  225.722   7.3145 19.37866 10.07733 
1 1 1   22   10    2 o  144.363   6.1444   1.6764   0.1425   1.3458   0.1985   2.0285   0.2048  128.885   9.6534  158.535   8.0670 -29.65025 12.58033 
1 1 1   22   10    3 o  192.738   5.4976   2.9878   0.1703   2.7863   0.2400   3.1921   0.2416  186.021   8.0279  199.131   7.5514 -13.10948 11.02137 
1 1 1   22   10    4 o  120.416   6.7224   1.1707   0.1296   1.2044   0.1817   1.1360   0.1848  121.867   9.3516  118.280   9.8085 3.586861 13.55210 
1 1 1   22   10    5 o  208.143   6.2768   3.4877   0.2099   3.6828   0.3244   3.3471   0.2754  213.627   9.4494  203.749   8.4115 9.877686 12.65088 
1 1 1   22   10    6 o  147.658   7.2394   1.7576   0.1718   1.5254   0.2624   1.9317   0.2272  136.642   12.076  154.370   9.2009 -17.72758 15.18207 
1 1 1   22   10    7 o  408.477   5.4668   13.440   0.3589   13.562   0.5568   13.354   0.4693  409.611   8.4586  406.788   7.1797 2.822754 11.09487 
1 1 1   22   10    8 o   82.875   10.118   0.5665   0.1320   0.6285   0.2018   0.5203   0.1744   86.111   15.135   78.362   14.381 7.748840 20.87768 
1 1 1   22   10    9 o  118.026   7.8418   1.1363   0.1479   0.8866   0.2203   1.3413   0.1996  102.529   13.712  127.761   9.7941 -25.23178 16.85085 
1 1 1   22   10   10 o   49.652   14.976   0.2138   0.1294   0.3155   0.1937   0.1318   0.1740   59.496   18.395   44.774   17.202 14.72160 25.18524 
1 1 1   22   10   11 o   45.383   15.680   0.1750   0.1390   0.0956   0.2111   0.2359   0.1848   43.941   18.223   51.692   18.065 -7.750935 25.65957 
1 1 1   22   10   12 o   30.090   13.493  -0.0277   0.1351   0.0139   0.2085  -0.0578   0.1774   38.449   17.031   32.935   15.042 5.514267 22.72252 
1 1 1   22   10   13 o   38.981   15.182   0.1254   0.1369   0.4000   0.2144  -0.0636   0.1779   59.505   19.467   31.851   14.734 27.65461 24.41433 
1 1 1   22   10   14 o   46.164   16.146   0.2377   0.1476   0.2744   0.2238   0.2094   0.1965   47.264   19.081   43.694   17.792 3.570553 26.08885 
1 1 1   22   11    0 o  190.685   7.8066   2.9413   0.2383   2.9413   0.2383   2.9413   0.2383  190.685   7.8066  190.685   7.8066 0.000000 0.000000 
1 1 1   22   11    1 o  129.535   6.1554   1.3499   0.1281   1.2329   0.1799   1.4702   0.1825  123.368   9.1403  134.851   8.4656 -11.48293 12.45837 
1 1 1   22   11    2 o  185.624   5.2842   2.7712   0.1576   2.9286   0.2266   2.6238   0.2194  190.733   7.3942  180.529   7.5617 10.20436 10.57607 
1 1 1   22   11    3 o  208.462   5.1126   3.4953   0.1713   3.5408   0.2431   3.4504   0.2413  209.709   7.2144  207.013   7.2537 2.695816 10.23052 
1 1 1   22   11    4 o  276.911   5.2475   6.1690   0.2335   6.1630   0.3242   6.1754   0.3366  276.613   7.2937  276.866   7.5653 -0.2526550 10.50861 
1 1 1   22   11    5 o  178.859   6.1333   2.5759   0.1763   2.7831   0.2498   2.3704   0.2488  185.741   8.3685  171.118   9.0813 14.62283 12.34918 
1 1 1   22   11    6 o  190.542   6.1603   2.9253   0.1886   3.0353   0.2618   2.8064   0.2721  193.862   8.4023  186.330   9.0859 7.532150 12.37547 
1 1 1   22   11    7 o  202.651   6.2602   3.3124   0.2039   3.1589   0.2913   3.4598   0.2854  197.467   9.1795  206.762   8.5903 -9.294861 12.57209 
1 1 1   22   11    8 o   55.505   12.704   0.2628   0.1109   0.3028   0.1530   0.2186   0.1609   59.321   15.777   51.801   16.856 7.519566 23.08749 
1 1 1   22   11    9 o  118.637   7.2164   1.1473   0.1369   1.1511   0.1911   1.1433   0.1963  118.011   10.175  117.497   10.509 0.5136490 14.62722 
1 1 1   22   11   10 o  119.023   8.5482   1.1706   0.1624   1.2900   0.2294   1.0506   0.2300  123.533   11.693  110.636   13.197 12.89694 17.63221 
1 1 1   22   11   11 o  108.592   9.8128   0.9988   0.1694   0.9353   0.2401   1.0617   0.2390  101.602   15.171  109.274   13.927 -7.672508 20.59403 
1 1 1   22   11   12 o   54.598   14.651   0.2846   0.1312   0.1740   0.1824   0.4034   0.1890   45.315   17.556   62.992   17.852 -17.67741 25.03813 
1 1 1   22   11   13 o   69.375   12.782   0.4531   0.1373   0.3565   0.1937   0.5506   0.1946   56.774   18.495   72.714   16.962 -15.94044 25.09542 
1 1 1   22   11   14 o   32.009   14.411   0.0238   0.1559   0.0956   0.2086  -0.0670   0.2346   37.680   16.839   33.452   15.919 4.228405 23.17299 
1 1 1   22   12    0 o  178.249   8.2040   2.5752   0.2339   2.5752   0.2339   2.5752   0.2339  178.249   8.2040  178.249   8.2040 0.000000 0.000000 
1 1 1   22   12    1 o  373.325   4.7770   11.208   0.2866   11.136   0.4038   11.282   0.4068  371.955   6.7564  374.380   6.7610 -2.424652 9.558236 
1 1 1   22   12    2 o  162.531   5.7662   2.1254   0.1506   2.1540   0.2239   2.1018   0.2035  163.264   8.5636  161.532   7.8409 1.732224 11.61095 
1 1 1   22   12    3 o  108.204   7.6213   0.9479   0.1317   0.9867   0.1875   0.9101   0.1849  110.009   10.745  105.562   11.066 4.446838 15.42440 
1 1 1   22   12    4 o  365.863   5.1632   10.771   0.3036   10.796   0.4413   10.748   0.4182  366.001   7.5036  365.235   7.1254 0.7659912 10.34775 
1 1 1   22   12    5 o  158.389   6.2354   2.0209   0.1587   2.2248   0.2249   1.8187   0.2240  165.791   8.4692  149.726   9.3570 16.06477 12.62069 
1 1 1   22   12    6 o  194.376   6.4565   3.0466   0.2017   3.1486   0.2733   2.9245   0.2989  197.331   8.6171  189.752   9.8357 7.578476 13.07648 
1 1 1   22   12    7 o   23.155   10.794  -0.0909   0.0983  -0.0425   0.1376  -0.1415   0.1406   31.219   13.831   27.153   12.738 4.066420 18.80302 
1 1 1   22   12    8 o  147.780   6.4465   1.7669   0.1531   1.9282   0.2176   1.6087   0.2154  153.672   8.8495  140.109   9.6259 13.56374 13.07562 
1 1 1   22   12    9 o   40.330   14.054   0.1255   0.1118   0.1101   0.1610   0.1397   0.1554   42.550   16.494   44.345   16.425 -1.795063 23.27738 
1 1 1   22   12   10 o   71.551   11.214   0.4391   0.1247   0.4423   0.1735   0.4357   0.1793   69.854   15.826   69.074   16.399 0.7799988 22.79061 
1 1 1   22   12   11 o   70.999   12.897   0.4509   0.1417   0.5048   0.1989   0.3952   0.2020   72.505   17.308   63.379   18.612 9.125790 25.41617 
1 1 1   22   12   12 o  113.864   8.9096   1.1062   0.1617   0.9038   0.2306   1.3022   0.2269   97.736   15.173  121.012   11.819 -23.27579 19.23288 
1 1 1   22   12   13 o   45.564   15.455   0.2092   0.1349   0.1859   0.1949   0.2306   0.1870   44.405   17.849   47.145   17.901 -2.740009 25.27893 
1 1 1   22   13    0 o  172.461   11.281   2.4335   0.3096   2.4335   0.3096   2.4335   0.3096  172.461   11.281  172.461   11.281 0.000000 0.000000 
1 1 1   22   13    1 o  204.767   5.9574   3.3745   0.1960   3.5812   0.2662   3.1295   0.2898  210.820   7.8570  196.976   9.1548 13.84448 12.06409 
1 1 1   22   13    2 o  511.819   5.3109   21.077   0.4368   21.169   0.6148   20.984   0.6207  512.588   7.4640  510.319   7.5690 2.268677 10.63018 
1 1 1   22   13    3 o  258.041   5.0304   5.3575   0.2086   5.7274   0.2947   4.9859   0.2953  266.642   6.8773  248.735   7.3880 17.90694 10.09357 
1 1 1   22   13    4 o  210.715   5.5245   3.5745   0.1871   3.3762   0.2616   3.7821   0.2676  204.573   7.9568  216.550   7.6908 -11.97720 11.06610 
1 1 1   22   13    5 o  107.533   8.3532   0.9397   0.1432   1.0803   0.2056   0.8073   0.1996  114.845   11.289   98.800   12.875 16.04519 17.12302 
1 1 1   22   13    6 o  116.243   7.4715   1.0963   0.1388   1.2602   0.2055   0.9586   0.1883  124.139   10.396  108.027   11.001 16.11129 15.13601 
1 1 1   22   13    7 o   56.900   12.161   0.2752   0.1078   0.2829   0.1521   0.2673   0.1529   57.446   15.923   55.991   16.119 1.455391 22.65789 
1 1 1   22   13    8 o   58.478   12.278   0.2929   0.1117   0.2133   0.1574   0.3737   0.1586   50.810   16.679   65.456   15.343 -14.64616 22.66271 
1 1 1   22   13    9 o  182.215   7.1996   2.7075   0.2108   3.0067   0.3039   2.4300   0.2927  190.509   9.9619  170.809   10.717 19.69977 14.63191 
1 1 1   22   13   10 o   96.147   9.9715   0.7805   0.1518   0.9039   0.2112   0.6485   0.2184  101.784   13.227   83.996   16.765 17.78825 21.35465 
1 1 1   22   13   11 o   34.485   14.301   0.0513   0.1300   0.1562   0.1879  -0.0450   0.1800   45.241   17.738   34.062   15.397 11.17859 23.48828 
1 1 1   22   13   12 o   76.518   11.747   0.5262   0.1398   0.6337   0.1996   0.4228   0.1959   80.741   15.950   63.801   18.211 16.93993 24.20813 
1 1 1   22   13   13 o   44.173   15.527   0.1989   0.1366   0.2624   0.2008   0.1441   0.1864   48.560   18.522   41.181   17.107 7.378143 25.21285 
1 1 1   22   14    0 o  165.489   7.9071   2.2229   0.2092   2.2229   0.2092   2.2229   0.2092  165.489   7.9071  165.489   7.9071 0.000000 0.000000 
1 1 1   22   14    1 o  202.992   5.6663   3.3166   0.1848   3.4658   0.2619   3.1685   0.2609  207.342   7.8609  198.222   8.1898 9.119949 11.35194 
1 1 1   22   14    2 o  190.423   5.3209   2.9183   0.1628   2.9445   0.2305   2.8922   0.2300  191.120   7.5048  189.413   7.5577 1.706894 10.65084 
1 1 1   22   14    3 o   47.554   13.116   0.1893   0.1035   0.1355   0.1541   0.2336   0.1397   44.990   16.407   52.993   15.450 -8.002697 22.53614 
1 1 1   22   14    4 o   51.315   13.098   0.2225   0.1084   0.2471   0.1549   0.1989   0.1517   54.586   16.363   50.113   16.373 4.473423 23.14746 
1 1 1   22   14    5 o  108.565   7.9615   0.9577   0.1379   1.2198   0.1980   0.7104   0.1923  122.210   10.173   92.360   13.341 29.84971 16.77742 
1 1 1   22   14    6 o   50.774   13.343   0.2193   0.1103   0.4661   0.1653   0.0211   0.1481   74.036   14.410   36.070   15.135 37.96648 20.89767 
1 1 1   22   14    7 o   51.660   12.794   0.2288   0.1057   0.3152   0.1497   0.1431   0.1491   60.317   15.396   44.656   16.160 15.66132 22.32054 
1 1 1   22   14    8 o   74.642   10.204   0.4663   0.1192   0.5121   0.1679   0.4199   0.1693   77.011   14.083   69.099   15.611 7.911354 21.02477 
1 1 1   22   14    9 o   58.812   13.589   0.3054   0.1258   0.2762   0.1806   0.3329   0.1755   55.701   17.834   60.515   17.222 -4.813736 24.79217 
1 1 1   22   14   10 o  137.387   8.2858   1.5687   0.1821   1.2640   0.2519   1.9019   0.2635  120.190   13.264  149.451   11.048 -29.26083 17.26270 
1 1 1   22   14   11 o   41.290   14.926   0.1421   0.1271   0.2546   0.1837   0.0388   0.1761   51.916   18.019   37.557   16.157 14.35866 24.20222 
1 1 1   22   14   12 o   70.812   13.110   0.4662   0.1437   0.3755   0.2004   0.5622   0.2062   59.316   18.765   74.063   17.584 -14.74707 25.71623 
1 1 1   22   15    0 o   84.961   11.836   0.6177   0.1526   0.6177   0.1526   0.6177   0.1526   84.961   11.836   84.961   11.836 0.000000 0.000000 
1 1 1   22   15    1 o  347.473   4.9918   9.7168   0.2787   9.5252   0.3710   9.9649   0.4223  343.807   6.7154  351.531   7.4760 -7.723846 10.04923 
1 1 1   22   15    2 o  178.447   5.4081   2.5638   0.1551   2.5183   0.2201   2.6086   0.2185  176.668   7.7534  179.827   7.5621 -3.158447 10.83047 
1 1 1   22   15    3 o   87.576   8.7029   0.6259   0.1209   0.5716   0.1703   0.6810   0.1716   82.792   13.245   90.780   12.059 -7.988205 17.91208 
1 1 1   22   15    4 o  260.605   5.1329   5.4701   0.2150   5.7762   0.2996   5.1453   0.3086  267.524   6.9685  252.385   7.6094 15.13861 10.31808 
1 1 1   22   15    5 o  156.825   6.3518   1.9852   0.1601   2.0685   0.2146   1.8808   0.2403  159.590   8.3978  151.836   9.9036 7.754166 12.98481 
1 1 1   22   15    6 o   75.481   10.213   0.4729   0.1207   0.3059   0.1764   0.6199   0.1655   59.683   17.354   86.057   12.319 -26.37385 21.28199 
1 1 1   22   15    7 o  157.740   6.4325   2.0158   0.1631   2.2215   0.2402   1.8399   0.2221  164.678   9.1120  149.772   9.2717 14.90625 12.99971 
1 1 1   22   15    8 o  100.429   8.4065   0.8314   0.1344   0.9013   0.1951   0.7682   0.1855  103.310   11.973   95.099   12.435 8.211182 17.26192 
1 1 1   22   15    9 o   39.794   15.160   0.1077   0.1344   0.0167   0.1731   0.2459   0.2134   37.219   16.015   53.810   19.353 -16.59029 25.11951 
1 1 1   22   15   10 o  124.512   9.3687   1.3043   0.1861   1.2708   0.2596   1.3396   0.2668  119.912   13.721  123.149   13.717 -3.237213 19.40097 
1 1 1   22   15   11 o   32.801   13.828   0.0359   0.1246   0.0718   0.1830   0.0049   0.1700   39.696   16.750   35.234   15.502 4.461597 22.82268 
1 1 1   22   15   12 o   60.081   15.863   0.3649   0.1554   0.1221   0.2275   0.5773   0.2128   43.002   18.427   73.905   18.071 -30.90227 25.80931 
1 1 1   22   16    0 o  129.831   9.6638   1.3871   0.1991   1.3871   0.1991   1.3871   0.1991  129.831   9.6638  129.831   9.6638 0.000000 0.000000 
1 1 1   22   16    1 o  103.114   6.7344   0.8610   0.1110   0.9024   0.1653   0.8269   0.1497  105.119   9.9020  100.676   9.3630 4.443031 13.62775 
1 1 1   22   16    2 o  100.943   8.2491   0.8288   0.1326   0.9504   0.1953   0.7247   0.1807  107.576   11.475   93.599   12.313 13.97713 16.83114 
1 1 1   22   16    3 o  120.260   6.4122   1.1699   0.1235   1.0396   0.1790   1.2881   0.1705  112.783   9.9817  125.903   8.4767 -13.12048 13.09534 
1 1 1   22   16    4 o  157.464   5.9450   2.0002   0.1504   2.1467   0.2219   1.8756   0.2046  162.572   8.5247  151.954   8.4120 10.61874 11.97630 
1 1 1   22   16    5 o  130.877   6.4449   1.3843   0.1355   1.6132   0.1990   1.1860   0.1852  140.658   8.8475  120.341   9.6561 20.31649 13.09650 
1 1 1   22   16    6 o  118.397   6.8099   1.1393   0.1290   1.2117   0.1836   1.0688   0.1813  121.477   9.4818  113.903   10.007 7.573288 13.78589 
1 1 1   22   16    7 o   50.713   14.409   0.2227   0.1229   0.4373   0.1702  -0.0112   0.1777   70.597   15.436   36.896   16.050 33.70135 22.26858 
1 1 1   22   16    8 o   38.444   14.796   0.0930   0.1289   0.0507   0.1786   0.1389   0.1861   39.871   16.667   45.834   17.741 -5.962780 24.34229 
1 1 1   22   16    9 o   82.166   11.035   0.5771   0.1420   0.6221   0.1937   0.5248   0.2089   83.382   15.007   75.060   17.617 8.321663 23.14260 
1 1 1   22   16   10 o   46.080   15.405   0.1876   0.1341   0.1811   0.2018   0.1928   0.1793   47.975   18.503   47.884   17.662 0.9046936E-01 25.57936 
1 1 1   22   16   11 o   51.749   15.364   0.2560   0.1370   0.4080   0.2071   0.1375   0.1828   62.954   18.930   43.217   17.317 19.73701 25.65565 
1 1 1   22   17    0 o  106.623   8.7733   0.9393   0.1480   0.9393   0.1480   0.9393   0.1480  106.623   8.7733  106.623   8.7733 0.000000 0.000000 
1 1 1   22   17    1 o  213.655   5.2622   3.6777   0.1807   3.6631   0.2524   3.6930   0.2588  212.957   7.3743  213.798   7.5320 -0.8415985 10.54099 
1 1 1   22   17    2 f   37.946   12.406   0.1133   0.0871   0.1424   0.1275   0.0879   0.1193   43.523   15.016   37.996   14.327 5.527493 20.75395 
1 1 1   22   17    3 o  124.778   6.0098   1.2563   0.1205   1.3981   0.1722   1.1202   0.1687  131.142   8.2120  117.175   9.0291 13.96764 12.20493 
1 1 1   22   17    4 o   73.675   9.5105   0.4486   0.1100   0.4817   0.1597   0.4188   0.1516   75.374   13.690   70.099   13.953 5.274796 19.54699 
1 1 1   22   17    5 o  113.751   6.8342   1.0515   0.1243   1.1443   0.1787   0.9645   0.1731  118.079   9.4983  108.196   10.073 9.883308 13.84531 
1 1 1   22   17    6 o   94.070   8.1337   0.7261   0.1217   0.6239   0.1705   0.8324   0.1739   85.823   12.751   99.956   11.009 -14.13381 16.84530 
1 1 1   22   17    7 o   41.466   14.526   0.1333   0.1195   0.2808   0.1789   0.0145   0.1606   56.566   17.709   36.371   15.532 20.19488 23.55529 
1 1 1   22   17    8 o  139.580   7.4284   1.5988   0.1660   1.3888   0.2338   1.8123   0.2358  128.216   11.469  147.405   10.013 -19.18851 15.22480 
1 1 1   22   17    9 o   62.932   13.840   0.3546   0.1362   0.3335   0.1939   0.3751   0.1912   59.680   18.396   63.151   17.979 -3.470825 25.72298 
1 1 1   22   17   10 o   49.035   15.407   0.2202   0.1353   0.4263   0.2099   0.0739   0.1769   65.726   18.880   39.869   16.621 25.85717 25.15413 
1 1 1   22   17   11 o   69.849   14.657   0.4642   0.1593   0.4976   0.2193   0.4269   0.2317   68.616   19.157   62.659   20.215 5.957115 27.85050 
1 1 1   22   18    0 o   35.142   16.678   0.1505   0.1072   0.1505   0.1072   0.1505   0.1072   35.142   16.678   35.142   16.678 0.000000 0.000000 
1 1 1   22   18    1 o   32.364   11.448   0.0747   0.0744   0.2021   0.1074  -0.0426   0.1031   48.838   13.319   26.451   11.829 22.38725 17.81306 
1 1 1   22   18    2 o  111.970   6.0854   1.0151   0.1091   0.9911   0.1547   1.0388   0.1538  110.174   8.8136  112.861   8.5439 -2.687614 12.27510 
1 1 1   22   18    3 o  137.542   6.0958   1.5281   0.1347   1.7806   0.1931   1.2886   0.1881  147.945   8.1543  125.511   9.3927 22.43423 12.43844 
1 1 1   22   18    4 o   97.298   6.9315   0.7705   0.1077   0.8411   0.1531   0.7015   0.1514  101.124   9.5364   92.058   10.418 9.066734 14.12392 
1 1 1   22   18    5 o  158.440   6.2798   2.0328   0.1599   1.9614   0.2147   2.1219   0.2396  154.857   8.6606  160.872   9.3093 -6.015396 12.71491 
1 1 1   22   18    6 o   94.220   8.7495   0.7324   0.1310   0.7776   0.1832   0.6852   0.1873   95.996   12.149   89.553   13.427 6.442352 18.10750 
1 1 1   22   18    7 o   88.140   9.1624   0.6460   0.1279   0.6064   0.1811   0.6854   0.1806   83.563   13.977   89.389   12.953 -5.826263 19.05592 
1 1 1   22   18    8 f   65.970   12.904   0.3811   0.1319   0.2754   0.1870   0.4859   0.1861   55.499   18.177   73.200   16.246 -17.70100 24.37875 
1 1 1   22   18    9 o   56.867   13.795   0.2912   0.1248   0.3102   0.1830   0.2748   0.1706   57.650   17.885   54.669   17.317 2.980324 24.89490 
1 1 1   22   18   10 o   66.421   12.925   0.3983   0.1330   0.5691   0.1992   0.2609   0.1786   77.281   16.541   52.459   17.782 24.82195 24.28546 
1 1 1   22   19    0 o   57.196   13.639   0.3101   0.1088   0.3101   0.1088   0.3101   0.1088   57.196   13.639   57.196   13.639 0.000000 0.000000 
1 1 1   22   19    1 o   95.111   6.1169   0.7338   0.0930   0.7564   0.1327   0.7119   0.1303   96.120   8.6878   93.207   8.8051 2.913376 12.36962 
1 1 1   22   19    2 o  158.457   5.6133   2.0273   0.1429   1.5968   0.2208   2.3377   0.1875  139.581   9.9095  169.952   6.8659 -30.37119 12.05565 
1 1 1   22   19    3 o  197.778   5.7420   3.1606   0.1825   3.0084   0.2683   3.2918   0.2490  192.266   8.6824  201.393   7.6936 -9.126709 11.60064 
1 1 1   22   19    4 o  189.565   6.5944   2.9118   0.2009   2.7531   0.3230   3.0119   0.2566  182.634   11.056  192.327   8.3008 -9.692657 13.82548 
1 1 1   22   19    5 o  138.862   6.7797   1.5655   0.1513   1.6894   0.2158   1.4455   0.2122  143.281   9.4233  132.268   10.059 11.01215 13.78302 
1 1 1   22   19    6 o  177.564   6.3849   2.5608   0.1822   2.6108   0.2515   2.5056   0.2643  178.443   8.7711  174.283   9.4712 4.160339 12.90876 
1 1 1   22   19    7 o   55.606   13.831   0.2730   0.1231   0.0156   0.1737   0.5325   0.1744   37.495   16.085   77.867   14.471 -40.37146 21.63658 
1 1 1   22   19    8 o   54.565   13.582   0.2649   0.1186   0.2045   0.1740   0.3174   0.1621   49.477   17.509   58.960   16.476 -9.483807 24.04199 
1 1 1   22   19    9 o   59.965   12.968   0.3218   0.1213   0.4000   0.1755   0.2501   0.1679   65.213   16.679   52.272   17.234 12.94077 23.98276 
1 1 1   22   19   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   20    0 o  159.957   9.1318   2.1127   0.2330   2.1127   0.2330   2.1127   0.2330  159.957   9.1318  159.957   9.1318 0.000000 0.000000 
1 1 1   22   20    1 o  140.665   6.7570   1.6023   0.1527   1.6452   0.2113   1.5553   0.2211  141.747   9.3280  137.591   10.068 4.155640 13.72474 
1 1 1   22   20    2 o   77.518   7.5309   0.4922   0.0926   0.5719   0.1346   0.4205   0.1277   82.971   10.316   70.619   11.658 12.35257 15.56738 
1 1 1   22   20    3 o  101.684   7.0471   0.8428   0.1144   0.7450   0.1610   0.9426   0.1627   94.653   10.776  106.953   9.5685 -12.30095 14.41120 
1 1 1   22   20    4 o   77.758   9.7575   0.5031   0.1192   0.6354   0.1677   0.3678   0.1696   86.705   12.387   64.593   16.330 22.11171 20.49622 
1 1 1   22   20    5 o  177.379   6.3987   2.5535   0.1824   2.5073   0.2665   2.5942   0.2502  174.466   9.5407  178.018   8.7453 -3.552856 12.94238 
1 1 1   22   20    6 o  135.434   7.8499   1.5039   0.1701   1.7614   0.2495   1.2805   0.2325  145.363   10.759  123.326   11.879 22.03709 16.02719 
1 1 1   22   20    7 o   35.774   13.623   0.0824   0.1085  -0.0850   0.1546   0.2449   0.1523   30.616   14.006   52.660   16.317 -22.04478 21.50432 
1 1 1   22   20    8 o   36.769   13.901   0.0929   0.1125   0.2166   0.1679  -0.0079   0.1515   50.009   17.232   33.669   14.729 16.33982 22.66878 
1 1 1   22   20    9 o   77.534   31.898   0.8197   0.6397   0.8197   0.6397   0.0000   0.0000   77.534   31.898  ?   ?  0.000000 31.89816 
1 1 1   22   21    0 o   90.766   21.682   0.8252   0.2744   0.8252   0.2744   0.8252   0.2744   90.766   21.682   90.766   21.682 0.000000 0.000000 
1 1 1   22   21    1 o   75.274   9.0478   0.4687   0.1073   0.5800   0.1482   0.3463   0.1554   83.221   11.377   63.014   15.466 20.20716 19.20013 
1 1 1   22   21    2 o   99.667   8.4016   0.8149   0.1333   0.9324   0.1891   0.6988   0.1880  105.823   11.292   90.820   13.272 15.00332 17.42625 
1 1 1   22   21    3 o  214.099   6.1383   3.7128   0.2112   3.7660   0.3243   3.6736   0.2783  214.471   9.4097  212.316   8.1563 2.155014 12.45267 
1 1 1   22   21    4 f   71.946   8.6490   0.4289   0.0980   0.3633   0.1385   0.4946   0.1386   64.712   13.744   76.467   11.651 -11.75497 18.01815 
1 1 1   22   21    5 o  169.858   6.8072   2.3459   0.1858   2.6384   0.2774   2.1078   0.2502  178.818   9.6896  159.726   9.7967 19.09225 13.77911 
1 1 1   22   21    6 o   66.626   11.869   0.3812   0.1224   0.4520   0.1769   0.3161   0.1696   71.189   15.867   59.361   16.942 11.82735 23.21243 
1 1 1   22   21    7 o  108.299   7.7535   0.9671   0.1340   0.9563   0.1913   0.9775   0.1879  106.153   11.391  107.510   11.032 -1.356293 15.85790 
1 1 1   22   21    8 o   46.995   18.652   0.1536   0.2101   0.1864   0.2484   0.0713   0.3940   50.619   20.219   52.599   23.349 -1.979900 30.88654 
1 1 1   22   22    0 o   39.315   23.659   0.1874   0.2708   0.1874   0.2708   0.1874   0.2708   39.315   23.659   39.315   23.659 0.000000 0.000000 
1 1 1   22   22    1 o  101.736   10.678   0.8597   0.1720   0.7333   0.2924   0.9266   0.2127   90.102   20.636  104.909   12.885 -14.80653 24.32788 
1 1 1   22   22    2 o   44.593   13.691   0.1671   0.1075   0.0985   0.1449   0.2512   0.1604   40.622   15.674   54.134   16.739 -13.51267 22.93232 
1 1 1   22   22    3 o  109.618   8.3534   0.9860   0.1460   1.2906   0.2183   0.7394   0.1965  124.605   11.018   93.200   13.511 31.40461 17.43359 
1 1 1   22   22    4 o   57.147   10.228   0.2766   0.0905   0.3103   0.1344   0.2487   0.1223   59.567   14.238   53.396   14.063 6.171535 20.01216 
1 1 1   22   22    5 o   72.172   9.5194   0.4357   0.1077   0.5315   0.1540   0.3440   0.1507   78.785   12.587   62.317   15.189 16.46805 19.72599 
1 1 1   22   22    6 o   67.017   11.511   0.3856   0.1195   0.4084   0.1698   0.3631   0.1682   67.356   15.938   63.351   16.395 4.004730 22.86531 
1 1 1   22   22    7 o   57.349   26.401  -0.0445   0.5612  -0.0445   0.5612   0.0000   0.0000   57.349   26.401  ?   ?  0.000000 26.40102 
1 1 1   22   23    0 o   30.447   20.208  -0.0066   0.2623  -0.0066   0.2623  -0.0066   0.2623   30.447   20.208   30.447   20.208 0.000000 0.000000 
1 1 1   22   23    1 o   52.330   18.766   0.2114   0.2005   0.3999   0.3015   0.0620   0.2685   67.829   23.101   48.144   20.300 19.68463 30.75295 
1 1 1   22   23    2 f   66.721   10.697   0.3753   0.1108   0.4013   0.1543   0.3476   0.1592   67.892   14.580   62.855   15.787 5.037254 21.48961 
1 1 1   22   23    3 o   79.075   13.481   0.5369   0.1652   0.6507   0.2299   0.4154   0.2375   85.682   17.290   67.827   20.246 17.85586 26.62379 
1 1 1   22   23    4 o   54.690   10.090   0.2541   0.0854   0.4180   0.1270   0.1186   0.1154   70.024   11.697   39.825   14.242 30.19902 18.43005 
1 1 1   22   23    5 o   98.838   8.3119   0.8069   0.1308   0.8486   0.1861   0.7662   0.1838  100.043   11.806   94.763   12.365 5.280060 17.09633 
1 1 1   22   23    6 o   89.969   33.682   0.9828   0.6569   0.9828   0.6569   0.0000   0.0000   89.969   33.682  ?   ?  0.000000 33.68249 
1 1 1   22   24    0 f  173.409   16.809   2.7238   0.4583   2.7238   0.4583   2.7238   0.4583  173.409   16.809  173.409   16.809 0.000000 0.000000 
1 1 1   22   24    1 o   33.008   15.575  -0.2141   0.2157  -0.2084   0.2922  -0.2208   0.3197   40.161   18.683   42.032   19.550 -1.870964 27.04150 
1 1 1   22   24    2 o  154.936   6.6541   1.9501   0.1657   2.0355   0.2253   1.8496   0.2444  157.361   8.9478  149.457   10.239 7.904190 13.59745 
1 1 1   22   24    3 o   77.010   11.863   0.5047   0.1421   0.5619   0.1829   0.4176   0.2257   80.238   14.725   67.631   19.620 12.60682 24.53131 
1 1 1   22   24    4 o   85.546   21.722   0.6962   0.2992   0.7791   0.4243   0.6142   0.4218   87.375   27.259   78.703   27.305 8.672348 38.58217 
1 1 1   22   25    0 o   42.380   28.644   0.1757   0.5719   0.1757   0.5719   0.1757   0.5719   42.380   28.644   42.380   28.644 0.000000 0.000000 
1 1 1   22   25    1 o  130.053   32.833   1.8172   0.6863   1.8172   0.6863   0.0000   0.0000  130.053   32.833  ?   ?  0.000000 32.83265 
1 1 1   23    1    0 o  361.032   6.5218   10.488   0.3781   10.488   0.3781   10.488   0.3781  361.032   6.5218  361.032   6.5218 0.000000 0.000000 
1 1 1   23    1    1 o  414.719   4.4899   13.823   0.2992   13.658   0.4219   13.991   0.4245  412.170   6.3691  417.169   6.3323 -4.999390 8.981280 
1 1 1   23    1    2 o  608.383   4.2712   29.747   0.4176   29.934   0.5903   29.561   0.5908  610.203   6.0201  606.394   6.0625 3.809448 8.543707 
1 1 1   23    1    3 o  498.766   4.3073   19.994   0.3452   19.848   0.4850   20.144   0.4915  496.869   6.0747  500.560   6.1101 -3.690613 8.615940 
1 1 1   23    1    4 o  285.614   4.5475   6.5569   0.2087   6.6860   0.2963   6.4297   0.2940  288.362   6.3946  282.778   6.4707 5.584320 9.097352 
1 1 1   23    1    5 o  452.594   4.2670   16.465   0.3103   16.847   0.4394   16.085   0.4384  457.729   5.9739  447.254   6.0993 10.47446 8.537492 
1 1 1   23    1    6 o  335.820   4.5411   9.0661   0.2451   8.9757   0.3418   9.1617   0.3516  334.058   6.3665  337.496   6.4827 -3.438080 9.086082 
1 1 1   23    1    7 o  196.995   5.6838   3.1214   0.1799   3.0515   0.2544   3.1915   0.2546  194.666   8.1312  199.092   7.9563 -4.425552 11.37627 
1 1 1   23    1    8 o  327.488   5.2406   8.6284   0.2758   9.1567   0.3914   8.1076   0.3887  337.170   7.2241  317.223   7.6242 19.94675 10.50319 
1 1 1   23    1    9 o   56.545   13.811   0.2707   0.1244   0.2084   0.1671   0.3482   0.1864   51.674   17.195   64.107   17.573 -12.43337 24.58622 
1 1 1   23    1   10 o  251.528   6.1954   5.1052   0.2504   5.2712   0.3523   4.9357   0.3560  255.081   8.5943  246.738   8.9792 8.343155 12.42927 
1 1 1   23    1   11 o   92.359   9.6750   0.7041   0.1415   0.7715   0.2055   0.6432   0.1951   95.502   13.787   86.819   14.493 8.682594 20.00285 
1 1 1   23    1   12 o  153.191   6.9844   1.9140   0.1719   2.0815   0.2459   1.7538   0.2405  158.392   9.7079  145.005   10.390 13.38742 14.21943 
1 1 1   23    1   13 o  110.081   8.9210   1.0223   0.1565   1.0541   0.2182   0.9886   0.2244  109.256   12.663  105.059   13.614 4.197510 18.59304 
1 1 1   23    1   14 o   91.325   11.142   0.7557   0.1601   0.5810   0.2175   0.9624   0.2366   72.751   18.549   98.429   15.470 -25.67812 24.15303 
1 1 1   23    1   15 o   38.409   14.769   0.1504   0.1283   0.4329   0.1829  -0.1233   0.1800   59.257   17.785   28.339   13.610 30.91795 22.39515 
1 1 1   23    1   16 o   52.698   15.510   0.3555   0.1402   0.6168   0.2040   0.1220   0.1929   64.684   18.621   34.732   15.794 29.95214 24.41682 
1 1 1   23    2    0 o  286.408   6.1038   6.6026   0.2806   6.6026   0.2806   6.6026   0.2806  286.408   6.1038  286.408   6.1038 0.000000 0.000000 
1 1 1   23    2    1 o  312.440   4.4466   7.8458   0.2233   7.3623   0.3123   8.3512   0.3193  302.612   6.4224  322.304   6.1644 -19.69171 8.902027 
1 1 1   23    2    2 o  412.664   4.3490   13.687   0.2884   14.017   0.4096   13.362   0.4062  417.553   6.1036  407.680   6.2001 9.873535 8.700253 
1 1 1   23    2    3 o  256.695   4.4157   5.2961   0.1821   5.2538   0.2565   5.3391   0.2587  255.627   6.2444  257.695   6.2469 -2.067780 8.832715 
1 1 1   23    2    4 o   60.601   10.171   0.3037   0.0955   0.3817   0.1328   0.2200   0.1375   67.735   12.668   51.883   15.389 15.85154 19.93225 
1 1 1   23    2    5 o   96.659   7.1886   0.7557   0.1109   0.8880   0.1608   0.6359   0.1530  104.577   9.6808   88.164   11.042 16.41344 14.68509 
1 1 1   23    2    6 f  360.320   4.5667   10.438   0.2644   10.055   0.3663   10.854   0.3821  353.552   6.4466  367.336   6.4738 -13.78424 9.136066 
1 1 1   23    2    7 o   74.122   9.8356   0.4507   0.1143   0.4194   0.1556   0.4873   0.1683   70.753   14.182   76.390   14.233 -5.637283 20.09239 
1 1 1   23    2    8 o  216.062   5.4242   3.7567   0.1883   3.9143   0.2646   3.5948   0.2681  220.397   7.4702  211.173   7.9017 9.223343 10.87391 
1 1 1   23    2    9 o  154.759   6.8482   1.9315   0.1703   2.0780   0.2463   1.7972   0.2358  159.949   9.6252  148.658   9.9278 11.29077 13.82770 
1 1 1   23    2   10 o   88.923   9.7035   0.6500   0.1364   0.7847   0.1910   0.5097   0.1949   97.145   12.528   77.063   16.247 20.08163 20.51625 
1 1 1   23    2   11 o  149.389   6.9430   1.8102   0.1667   1.9260   0.2339   1.6906   0.2376  153.175   9.5498  143.189   10.396 9.985733 14.11640 
1 1 1   23    2   12 o  129.872   8.0061   1.3897   0.1663   1.7742   0.2334   0.9933   0.2370  145.813   10.020  106.869   14.146 38.94421 17.33536 
1 1 1   23    2   13 o   83.113   11.777   0.6099   0.1529   0.7175   0.2133   0.4961   0.2193   87.372   15.771   69.963   19.009 17.40884 24.69931 
1 1 1   23    2   14 o   53.100   15.631   0.2927   0.1423   0.4482   0.1986   0.1284   0.2041   63.151   18.428   41.405   17.591 21.74628 25.47617 
1 1 1   23    2   15 o   22.858   11.049  -0.1327   0.1234  -0.1781   0.1684  -0.0802   0.1812   25.881   12.603   29.646   14.074 -3.764826 18.89205 
1 1 1   23    2   16 o   37.710   15.117   0.1862   0.1394   0.3388   0.1935   0.0217   0.2010   44.929   17.878   31.118   14.787 13.81120 23.20083 
1 1 1   23    3    0 o  209.091   6.5226   3.5248   0.2187   3.5248   0.2187   3.5248   0.2187  209.091   6.5226  209.091   6.5226 0.000000 0.000000 
1 1 1   23    3    1 o  779.694   4.1899   48.859   0.5250   49.609   0.7478   48.131   0.7372  785.547   5.9234  773.756   5.9289 11.79022 8.380866 
1 1 1   23    3    2 o  704.479   4.3857   39.889   0.4965   39.583   0.7004   40.198   0.7039  701.666   6.2114  707.093   6.1952 -5.426331 8.772783 
1 1 1   23    3    3 o  203.370   5.0273   3.3247   0.1643   3.3357   0.2310   3.3134   0.2337  203.663   7.0586  202.980   7.1650 0.6833649 10.05784 
1 1 1   23    3    4 o  351.129   4.7147   9.9107   0.2660   9.8712   0.3848   9.9469   0.3682  350.344   6.8348  351.699   6.5148 -1.354584 9.442294 
1 1 1   23    3    5 o  114.993   7.1510   1.0679   0.1315   1.0383   0.1855   1.0977   0.1864  113.070   10.324  116.310   10.072 -3.240067 14.42322 
1 1 1   23    3    6 o  228.748   5.3302   4.2079   0.1959   4.0218   0.2717   4.4094   0.2828  223.539   7.5641  234.064   7.5185 -10.52498 10.66510 
1 1 1   23    3    7 o   81.460   9.4581   0.5422   0.1215   0.5481   0.1680   0.5358   0.1759   81.261   13.331   80.179   14.170 1.082283 19.45514 
1 1 1   23    3    8 o  232.614   5.5217   4.3554   0.2064   4.6893   0.2990   4.0515   0.2852  241.163   7.7165  224.143   7.9192 17.02025 11.05704 
1 1 1   23    3    9 o   62.105   13.876   0.3272   0.1350   0.2532   0.1849   0.4117   0.1976   55.975   18.060   69.332   17.677 -13.35672 25.27126 
1 1 1   23    3   10 o  102.871   9.0373   0.8660   0.1479   0.6640   0.2078   1.0733   0.2105   88.417   15.171  113.981   11.657 -25.56428 19.13216 
1 1 1   23    3   11 o   47.474   14.369   0.1915   0.1190   0.1868   0.1650   0.1967   0.1718   48.777   17.070   49.878   17.418 -1.101006 24.38764 
1 1 1   23    3   12 f  100.794   9.5168   0.8510   0.1523   0.9223   0.2115   0.7741   0.2196  103.204   13.042   93.275   15.172 9.929001 20.00704 
1 1 1   23    3   13 o   29.586   13.389  -0.0412   0.1366  -0.2341   0.1958   0.1417   0.1906   28.984   13.988   43.856   17.643 -14.87203 22.51577 
1 1 1   23    3   14 o   76.011   12.933   0.5524   0.1523   0.6035   0.2152   0.5012   0.2156   73.671   18.270   65.531   19.222 8.140053 26.51909 
1 1 1   23    3   15 o   40.865   15.139   0.1827   0.1320  -0.0270   0.1804   0.4243   0.1937   31.261   14.589   57.052   18.490 -25.79043 23.55265 
1 1 1   23    3   16 o   62.154   16.266   0.5186   0.1643   0.9353   0.2272   0.0613   0.2380   81.835   17.785   32.629   15.664 49.20639 23.69942 
1 1 1   23    4    0 o  388.276   5.9642   12.127   0.3719   12.127   0.3719   12.127   0.3719  388.276   5.9642  388.276   5.9642 0.000000 0.000000 
1 1 1   23    4    1 o  341.136   4.2921   9.3533   0.2353   9.4368   0.3357   9.2727   0.3299  342.603   6.0970  339.614   6.0449 2.989014 8.585721 
1 1 1   23    4    2 o  410.364   4.4549   13.535   0.2938   13.700   0.4186   13.375   0.4124  412.788   6.3098  407.858   6.2926 4.930206 8.911283 
1 1 1   23    4    3 o  279.408   4.7451   6.2754   0.2131   6.0687   0.3124   6.4551   0.2913  274.697   7.0779  283.331   6.3976 -8.633972 9.540740 
1 1 1   23    4    4 o  255.620   5.2418   5.2532   0.2153   5.3274   0.3034   5.1780   0.3056  257.346   7.3370  253.704   7.4960 3.641037 10.48915 
1 1 1   23    4    5 o  420.245   4.6488   14.198   0.3139   13.445   0.4369   15.002   0.4515  408.825   6.6498  431.871   6.5050 -23.04648 9.302442 
1 1 1   23    4    6 o  359.273   4.7198   10.379   0.2725   10.985   0.3926   9.8155   0.3785  369.486   6.6124  349.252   6.7440 20.23422 9.444835 
1 1 1   23    4    7 o  166.994   5.9459   2.2443   0.1596   2.4080   0.2247   2.0778   0.2266  172.858   8.0888  160.284   8.8329 12.57361 11.97699 
1 1 1   23    4    8 o  208.683   6.7961   3.5097   0.2279   3.8208   0.3181   3.1814   0.3267  217.477   9.1016  198.035   10.302 19.44142 13.74636 
1 1 1   23    4    9 o   90.989   11.249   0.6832   0.1610   0.6658   0.2213   0.7028   0.2346   88.629   16.131   90.983   16.661 -2.353935 23.19053 
1 1 1   23    4   10 o  156.030   7.3138   1.9717   0.1834   1.6762   0.2612   2.2591   0.2575  142.601   11.496  166.248   9.6816 -23.64703 15.02948 
1 1 1   23    4   11 o  153.415   6.7184   1.9120   0.1656   1.8080   0.2300   2.0241   0.2388  148.008   9.7221  156.717   9.5264 -8.709335 13.61147 
1 1 1   23    4   12 o   59.820   14.392   0.3237   0.1367   0.3007   0.1823   0.3532   0.2066   56.946   17.881   61.084   19.013 -4.138321 26.10034 
1 1 1   23    4   13 o   47.410   16.679   0.2124   0.1577   0.1210   0.2332   0.2894   0.2140   44.345   18.819   53.477   19.360 -9.131893 26.99982 
1 1 1   23    4   14 o  123.002   9.5446   1.3407   0.1872   1.2249   0.2663   1.4539   0.2631  109.715   15.539  122.526   13.594 -12.81096 20.64613 
1 1 1   23    4   15 f   43.557   15.742   0.2201   0.1414   0.2519   0.1985   0.1874   0.2015   44.452   17.962   40.941   17.438 3.510788 25.03429 
1 1 1   23    4   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    5    0 f  570.999   5.9390   26.218   0.5448   26.218   0.5448   26.218   0.5448  570.999   5.9390  570.999   5.9390 0.000000 0.000000 
1 1 1   23    5    1 o   85.894   8.1166   0.5988   0.1107   0.5404   0.1561   0.6578   0.1570   80.981   12.391   89.697   11.132 -8.716797 16.65681 
1 1 1   23    5    2 o  110.328   6.7451   0.9825   0.1190   0.9367   0.1780   1.0196   0.1600  107.356   10.451  112.207   8.9498 -4.851624 13.75955 
1 1 1   23    5    3 o  562.325   4.6080   25.418   0.4164   24.722   0.5981   26.073   0.5801  554.441   6.7125  569.409   6.3396 -14.96771 9.232982 
1 1 1   23    5    4 o  399.508   4.6752   12.831   0.3002   13.016   0.4237   12.645   0.4253  402.274   6.5538  396.493   6.6748 5.781342 9.354427 
1 1 1   23    5    5 o  212.973   5.3226   3.6474   0.1822   3.6336   0.2596   3.6608   0.2557  212.480   7.6031  213.279   7.4595 -0.7993317 10.65137 
1 1 1   23    5    6 o  232.751   5.4040   4.3575   0.2021   4.1273   0.2764   4.6223   0.2964  226.398   7.5962  239.585   7.6980 -13.18703 10.81486 
1 1 1   23    5    7 o  186.376   5.6522   2.7956   0.1693   2.5423   0.2342   3.0727   0.2450  177.571   8.2082  195.248   7.8070 -17.67726 11.32801 
1 1 1   23    5    8 o  167.609   6.5155   2.2643   0.1755   2.6212   0.2525   1.9308   0.2441  180.110   8.7234  154.147   9.9063 25.96330 13.19972 
1 1 1   23    5    9 o  130.604   8.2728   1.3861   0.1727   1.4635   0.2331   1.2918   0.2573  133.665   10.947  125.021   12.995 8.644234 16.99153 
1 1 1   23    5   10 o  113.667   8.4660   1.0562   0.1535   1.0217   0.2257   1.0858   0.2094  110.534   12.953  114.437   11.547 -3.903603 17.35286 
1 1 1   23    5   11 o  165.820   6.6934   2.2368   0.1784   2.5274   0.2548   1.9577   0.2497  175.141   9.0856  153.594   10.175 21.54761 13.64104 
1 1 1   23    5   12 o  117.084   9.6101   1.1558   0.1792   1.1574   0.2492   1.1542   0.2579  114.381   13.840  113.786   14.430 0.5949707 19.99402 
1 1 1   23    5   13 o  111.393   11.802   1.1108   0.2080   0.9087   0.3012   1.2953   0.2877   91.096   21.004  115.872   15.869 -24.77671 26.32486 
1 1 1   23    5   14 o   74.032   14.481   0.5510   0.1661   0.6624   0.2492   0.4620   0.2228   73.582   20.378   61.200   19.833 12.38202 28.43602 
1 1 1   23    5   15 o   36.351   14.872   0.1295   0.1381   0.3139   0.1964  -0.0507   0.1942   47.816   18.300   30.892   14.637 16.92443 23.43339 
1 1 1   23    6    0 o  115.760   9.4538   1.0996   0.1732   1.0996   0.1732   1.0996   0.1732  115.760   9.4538  115.760   9.4538 0.000000 0.000000 
1 1 1   23    6    1 o  427.860   4.3177   14.714   0.2969   14.861   0.4223   14.571   0.4174  429.910   6.1131  425.697   6.1014 4.213257 8.636987 
1 1 1   23    6    2 o  481.567   4.2947   18.641   0.3324   18.569   0.4710   18.712   0.4690  480.548   6.0993  482.397   6.0505 -1.849243 8.591280 
1 1 1   23    6    3 o  533.724   4.6811   22.900   0.4015   22.859   0.5581   22.944   0.5781  533.123   6.5140  534.096   6.7350 -0.9727783 9.369791 
1 1 1   23    6    4 o  265.637   5.3688   5.6740   0.2292   5.3873   0.3178   5.9848   0.3308  258.738   7.6424  272.714   7.5494 -13.97607 10.74239 
1 1 1   23    6    5 o  267.019   5.1965   5.7339   0.2230   5.5405   0.3092   5.9432   0.3218  262.364   7.3348  271.730   7.3696 -9.365540 10.39763 
1 1 1   23    6    6 o   28.348   12.271  -0.0142   0.1029  -0.1043   0.1381   0.0983   0.1542   28.516   13.115   42.269   16.205 -13.75305 20.84773 
1 1 1   23    6    7 o  224.202   5.9784   4.0474   0.2154   4.5479   0.3060   3.5560   0.3032  237.462   8.0199  209.875   8.9904 27.58745 12.04764 
1 1 1   23    6    8 o  183.606   6.5262   2.7183   0.1926   3.0915   0.2847   2.4035   0.2614  195.485   9.0617  172.051   9.4930 23.43431 13.12372 
1 1 1   23    6    9 o  203.483   6.4316   3.3437   0.2103   3.5699   0.3188   3.1693   0.2799  209.642   9.4620  197.672   8.8102 11.96951 12.92861 
1 1 1   23    6   10 o  147.252   6.8557   1.7578   0.1622   1.9200   0.2322   1.6032   0.2267  152.994   9.4920  139.536   10.182 13.45850 13.91988 
1 1 1   23    6   11 o   42.895   14.653   0.1495   0.1213   0.1074   0.1679   0.1955   0.1755   42.468   16.730   49.245   17.567 -6.776974 24.25924 
1 1 1   23    6   12 o   59.667   13.810   0.3249   0.1298   0.5316   0.1790   0.0955   0.1885   75.922   15.199   41.900   17.287 34.02201 23.01861 
1 1 1   23    6   13 o   67.343   14.115   0.4332   0.1479   0.4843   0.2104   0.3834   0.2079   67.181   18.766   59.388   19.147 7.792938 26.81002 
1 1 1   23    6   14 f   75.854   12.576   0.5517   0.1479   0.4928   0.2105   0.6091   0.2079   64.322   19.032   73.939   17.726 -9.617058 26.00832 
1 1 1   23    6   15 o   36.539   15.406   0.1337   0.1546   0.2057   0.2107   0.0497   0.2277   40.766   17.604   35.094   16.381 5.672272 24.04660 
1 1 1   23    7    0 o  445.264   6.4701   15.952   0.4627   15.952   0.4627   15.952   0.4627  445.264   6.4701  445.264   6.4701 0.000000 0.000000 
1 1 1   23    7    1 o  507.977   4.7764   20.743   0.3899   20.748   0.5594   20.739   0.5438  507.898   6.8535  507.811   6.6636 0.8718872E-01 9.558980 
1 1 1   23    7    2 o  279.586   5.2367   6.2847   0.2353   5.7924   0.3550   6.6704   0.3142  268.289   8.2336  287.977   6.7897 -19.68829 10.67201 
1 1 1   23    7    3 o  175.305   5.9994   2.4715   0.1690   1.9928   0.2411   2.9339   0.2370  157.010   9.6026  190.943   7.7227 -33.93312 12.32275 
1 1 1   23    7    4 o  498.072   4.7394   19.946   0.3793   19.251   0.5258   20.701   0.5478  489.148   6.6890  507.236   6.7207 -18.08847 9.482136 
1 1 1   23    7    5 o  208.005   5.2386   3.4800   0.1751   3.5725   0.2453   3.3840   0.2500  210.651   7.2479  204.999   7.5885 5.651413 10.49367 
1 1 1   23    7    6 o  112.659   7.7162   1.0275   0.1389   1.0212   0.1953   1.0341   0.1975  111.869   11.005  112.574   11.059 -0.7045517 15.60150 
1 1 1   23    7    7 o  201.463   5.6022   3.2681   0.1814   3.3698   0.2558   3.1652   0.2572  204.374   7.7880  198.040   8.0824 6.333786 11.22404 
1 1 1   23    7    8 o  321.052   5.6734   8.3071   0.2927   8.4041   0.4089   8.2051   0.4192  322.466   7.8902  318.553   8.1894 3.913239 11.37196 
1 1 1   23    7    9 o   62.365   13.021   0.3312   0.1263   0.4313   0.1826   0.2392   0.1749   70.623   16.400   54.054   17.574 16.56821 24.03778 
1 1 1   23    7   10 o   61.561   12.876   0.3264   0.1233   0.4148   0.1700   0.2281   0.1791   68.757   15.724   52.664   17.805 16.09340 23.75408 
1 1 1   23    7   11 o   41.938   14.943   0.1381   0.1269   0.2979   0.1718  -0.0542   0.1884   57.255   17.247   35.387   15.896 21.86773 23.45520 
1 1 1   23    7   12 f   48.629   14.959   0.2189   0.1283   0.3396   0.1803   0.0950   0.1826   58.939   17.651   41.168   17.002 17.77103 24.50760 
1 1 1   23    7   13 o  102.608   10.165   0.9265   0.1654   0.9662   0.2368   0.8887   0.2311   99.758   15.258   95.219   15.648 4.539215 21.85495 
1 1 1   23    7   14 f   48.867   15.869   0.2586   0.1426   0.0647   0.2078   0.4311   0.1960   37.640   16.817   60.296   18.480 -22.65560 24.98602 
1 1 1   23    7   15 o   41.239   18.587   0.2446   0.2601  -0.0400   0.3817   0.4912   0.3553   36.272   17.922   47.168   21.445 -10.89577 27.94756 
1 1 1   23    8    0 o  314.823   6.9597   7.9834   0.3517   7.9834   0.3517   7.9834   0.3517  314.823   6.9597  314.823   6.9597 0.000000 0.000000 
1 1 1   23    8    1 o  169.766   5.4626   2.3174   0.1490   2.2125   0.2106   2.4226   0.2109  165.812   7.9035  173.521   7.5640 -7.708694 10.93978 
1 1 1   23    8    2 o  357.612   4.5235   10.281   0.2600   10.610   0.3708   9.9629   0.3645  363.199   6.3537  351.938   6.4452 11.26190 9.050419 
1 1 1   23    8    3 o  335.342   4.8742   9.0420   0.2627   9.2477   0.3700   8.8329   0.3729  339.024   6.7915  331.319   7.0046 7.704926 9.756458 
1 1 1   23    8    4 o  222.746   5.3972   3.9907   0.1932   4.0922   0.2561   3.8567   0.2943  225.478   7.0685  218.817   8.3686 6.660736 10.95431 
1 1 1   23    8    5 o   49.729   14.681   0.2036   0.1254   0.2975   0.1719   0.0968   0.1834   59.740   17.059   44.712   17.526 15.02852 24.45758 
1 1 1   23    8    6 o   63.243   13.764   0.3372   0.1359   0.3478   0.1877   0.3255   0.1971   64.216   17.642   62.507   18.392 1.709053 25.48540 
1 1 1   23    8    7 o  237.604   5.4838   4.5466   0.2094   4.5062   0.3025   4.5839   0.2901  236.243   7.9676  238.325   7.5756 -2.082550 10.99424 
1 1 1   23    8    8 o  111.912   7.7140   1.0175   0.1379   1.3503   0.1963   0.6935   0.1937  128.660   9.5640   91.050   13.659 37.61018 16.67467 
1 1 1   23    8    9 o   68.216   11.595   0.3919   0.1226   0.4197   0.1681   0.3603   0.1791   69.683   15.421   64.329   17.047 5.354187 22.98696 
1 1 1   23    8   10 o  103.284   8.6510   0.8791   0.1423   0.8927   0.1962   0.8641   0.2066  102.888   12.098  100.820   13.056 2.068382 17.79991 
1 1 1   23    8   11 o   58.804   15.249   0.3148   0.1453   0.2557   0.1902   0.3976   0.2252   53.592   18.349   64.518   19.813 -10.92677 27.00405 
1 1 1   23    8   12 o   44.898   16.278   0.1767   0.1514   0.0208   0.2043   0.3662   0.2253   38.616   16.993   59.661   19.971 -21.04518 26.22256 
1 1 1   23    8   13 o   60.218   15.569   0.3653   0.1518   0.3081   0.2153   0.4218   0.2140   53.094   19.387   61.308   19.392 -8.213882 27.42121 
1 1 1   23    8   14 o   57.947   16.155   0.3701   0.1561   0.4413   0.2211   0.2994   0.2203   58.568   19.785   49.249   19.236 9.319489 27.59496 
1 1 1   23    9    0 o  158.230   8.5586   2.0329   0.2162   2.0329   0.2162   2.0329   0.2162  158.230   8.5586  158.230   8.5586 0.000000 0.000000 
1 1 1   23    9    1 o  116.339   7.0721   1.0931   0.1316   1.0254   0.1888   1.1570   0.1835  112.296   10.588  119.452   9.6409 -7.156738 14.31975 
1 1 1   23    9    2 o  187.056   5.5764   2.8141   0.1676   2.8162   0.2409   2.8121   0.2334  187.032   8.0167  186.904   7.7692 0.1276703 11.16369 
1 1 1   23    9    3 o  657.344   4.6726   34.745   0.4936   35.323   0.7495   34.303   0.6559  662.465   7.0399  652.949   6.2513 9.515808 9.414828 
1 1 1   23    9    4 o  357.029   4.9694   10.253   0.2851   10.021   0.4278   10.437   0.3824  352.747   7.5463  360.091   6.6092 -7.343933 10.03139 
1 1 1   23    9    5 o   65.525   14.150   0.3617   0.1446   0.1228   0.2107   0.5747   0.1989   48.528   18.851   82.760   15.527 -34.23268 24.42254 
1 1 1   23    9    6 o  270.769   5.4444   5.9024   0.2369   5.5479   0.3521   6.1956   0.3202  262.166   8.3572  277.213   7.1883 -15.04684 11.02337 
1 1 1   23    9    7 o  116.557   8.2774   1.1036   0.1540   1.1617   0.2398   1.0628   0.2009  118.738   12.770  113.866   11.124 4.871651 16.93595 
1 1 1   23    9    8 o  148.589   6.9881   1.7848   0.1669   1.5559   0.2429   1.9894   0.2296  137.684   11.071  156.270   9.1844 -18.58618 14.38491 
1 1 1   23    9    9 o   85.299   9.3898   0.6010   0.1266   0.7180   0.1847   0.4975   0.1738   92.330   12.792   75.985   14.766 16.34582 19.53674 
1 1 1   23    9   10 f   77.657   10.277   0.5073   0.1251   0.3837   0.1770   0.6306   0.1768   65.260   16.783   85.560   13.292 -20.29948 21.40914 
1 1 1   23    9   11 o   38.760   14.392   0.1119   0.1195   0.1145   0.1723   0.1095   0.1657   42.427   16.876   41.665   16.556 0.7624435 23.64088 
1 1 1   23    9   12 o   61.706   13.935   0.3559   0.1349   0.1984   0.2030   0.4806   0.1806   47.728   18.512   70.292   16.303 -22.56432 24.66750 
1 1 1   23    9   13 o   45.408   15.972   0.2029   0.1446   0.3727   0.2426   0.1094   0.1800   56.624   20.596   39.960   16.722 16.66432 26.52970 
1 1 1   23    9   14 o   38.046   15.112   0.1369   0.1380   0.1620   0.1965   0.1125   0.1939   40.901   17.312   38.372   16.727 2.528950 24.07297 
1 1 1   23   10    0 o  207.249   7.2401   3.4693   0.2405   3.4693   0.2405   3.4693   0.2405  207.249   7.2401  207.249   7.2401 0.000000 0.000000 
1 1 1   23   10    1 f  192.763   5.2570   2.9884   0.1628   3.1393   0.2330   2.8442   0.2277  197.484   7.3418  187.964   7.5380 9.520813 10.52249 
1 1 1   23   10    2 o  422.322   4.4772   14.341   0.3039   13.878   0.4264   14.818   0.4331  415.297   6.3894  429.142   6.2800 -13.84491 8.958988 
1 1 1   23   10    3 o  185.131   5.3592   2.7571   0.1594   2.6501   0.2223   2.8704   0.2288  181.395   7.6265  188.788   7.5414 -7.393127 10.72550 
1 1 1   23   10    4 f  403.486   5.2506   13.098   0.3404   13.014   0.4792   13.184   0.4838  401.925   7.4191  404.528   7.4418 -2.602875 10.50824 
1 1 1   23   10    5 o  314.479   5.1546   7.9589   0.2605   8.5159   0.3967   7.5365   0.3454  324.998   7.5950  305.813   7.0289 19.18515 10.34837 
1 1 1   23   10    6 o  460.822   5.3009   17.099   0.3925   17.658   0.5692   16.592   0.5421  467.774   7.5718  453.471   7.4391 14.30280 10.61472 
1 1 1   23   10    7 o   93.461   8.4162   0.7125   0.1250   0.6369   0.1776   0.7868   0.1761   87.363   13.054   97.668   11.433 -10.30441 17.35297 
1 1 1   23   10    8 o  122.284   7.0530   1.2141   0.1380   1.2377   0.1927   1.1893   0.1978  122.870   9.8399  120.310   10.331 2.560226 14.26684 
1 1 1   23   10    9 o   71.290   10.874   0.4277   0.1206   0.2743   0.1664   0.5974   0.1751   56.227   16.987   83.647   13.483 -27.41962 21.68755 
1 1 1   23   10   10 f  100.304   10.018   0.8429   0.1593   0.9132   0.2246   0.7716   0.2260  102.552   13.992   93.296   15.630 9.256210 20.97820 
1 1 1   23   10   11 o  112.328   10.465   1.0769   0.1867   1.1483   0.3026   1.0331   0.2373  110.502   17.636  107.554   14.065 2.947182 22.55792 
1 1 1   23   10   12 o   32.666   13.774   0.0394   0.1236  -0.0071   0.1859   0.0762   0.1655   35.609   15.908   38.282   16.029 -2.672974 22.58240 
1 1 1   23   10   13 o   39.868   14.910   0.1428   0.1287   0.1321   0.1865   0.1525   0.1777   41.298   17.128   42.184   17.014 -0.8855972 24.14228 
1 1 1   23   10   14 o   47.195   23.750   0.4168   0.8166   0.4168   0.8166   0.0000   0.0000   47.195   23.750  ?   ?  0.000000 23.75019 
1 1 1   23   11    0 o  401.292   6.5812   12.970   0.4241   12.970   0.4241   12.970   0.4241  401.292   6.5812  401.292   6.5812 0.000000 0.000000 
1 1 1   23   11    1 o  219.251   5.0789   3.8665   0.1789   3.4945   0.2516   4.2473   0.2546  208.310   7.5159  229.696   6.8968 -21.38588 10.20069 
1 1 1   23   11    2 o   78.907   9.1563   0.5088   0.1139   0.8022   0.1690   0.2643   0.1543   99.095   10.789   56.389   16.180 42.70584 19.44701 
1 1 1   23   11    3 o  386.710   4.8700   12.030   0.3026   12.409   0.4303   11.658   0.4257  392.540   6.8213  380.471   6.9633 12.06909 9.747644 
1 1 1   23   11    4 o  146.742   6.5139   1.7343   0.1536   1.7263   0.2085   1.7439   0.2272  145.977   8.9292  146.619   9.6984 -0.6419373 13.18293 
1 1 1   23   11    5 o  194.710   5.7865   3.0533   0.1811   2.9143   0.2508   3.2045   0.2617  190.007   8.2130  199.247   8.1729 -9.240036 11.58662 
1 1 1   23   11    6 o  192.339   5.6390   2.9809   0.1743   3.2433   0.2480   2.7249   0.2450  200.382   7.7028  183.596   8.3029 16.78670 11.32569 
1 1 1   23   11    7 o   47.070   14.015   0.1848   0.1139   0.1637   0.1648   0.2041   0.1576   47.593   17.021   50.541   16.695 -2.948219 23.84170 
1 1 1   23   11    8 o   97.443   8.1365   0.7768   0.1262   0.8244   0.1788   0.7296   0.1783   99.582   11.378   93.374   12.170 6.207779 16.65989 
1 1 1   23   11    9 o   92.736   8.6137   0.7098   0.1269   0.8032   0.1779   0.6131   0.1811   97.714   11.554   84.370   13.834 13.34429 18.02390 
1 1 1   23   11   10 f   47.615   14.834   0.1992   0.1257   0.2029   0.1813   0.1957   0.1745   49.548   17.836   48.751   17.503 0.7963257 24.98941 
1 1 1   23   11   11 o  112.485   10.641   1.0866   0.1901   0.7794   0.2775   1.3581   0.2609   88.177   20.037  123.687   13.337 -35.51072 24.06960 
1 1 1   23   11   12 o   88.576   10.986   0.6924   0.1530   0.9518   0.2286   0.4818   0.2060  100.917   14.513   68.265   18.370 32.65257 23.41170 
1 1 1   23   11   13 o   23.921   11.437  -0.1251   0.1241  -0.0751   0.1762  -0.1743   0.1748   30.915   14.424   27.652   13.313 3.263464 19.62872 
1 1 1   23   12    0 o  541.820   6.9460   23.652   0.6046   23.652   0.6046   23.652   0.6046  541.820   6.9460  541.820   6.9460 0.000000 0.000000 
1 1 1   23   12    1 o  240.979   4.9662   4.6714   0.1923   4.6586   0.2750   4.6836   0.2690  240.502   7.1167  241.161   6.9412 -0.6584625 9.941210 
1 1 1   23   12    2 o  285.629   4.9433   6.5633   0.2269   6.5480   0.3201   6.5787   0.3216  285.121   6.9870  285.787   7.0033 -0.6663208 9.892678 
1 1 1   23   12    3 o  299.685   4.8823   7.2260   0.2351   7.3310   0.3410   7.1308   0.3246  301.636   7.0357  297.518   6.7895 4.118134 9.777440 
1 1 1   23   12    4 o  323.433   5.3564   8.4212   0.2784   8.2100   0.3887   8.6438   0.3990  319.050   7.5805  327.368   7.5841 -8.317963 10.72298 
1 1 1   23   12    5 o  287.243   5.0986   6.6435   0.2354   6.9496   0.3355   6.3470   0.3302  293.493   7.1136  280.445   7.3275 13.04742 10.21253 
1 1 1   23   12    6 o  167.977   6.6123   2.2776   0.1785   2.2245   0.2469   2.3357   0.2584  165.377   9.3280  169.428   9.5275 -4.051270 13.33360 
1 1 1   23   12    7 o  150.945   6.5358   1.8420   0.1585   1.7879   0.2260   1.8944   0.2225  147.904   9.5588  152.372   9.1279 -4.468292 13.21700 
1 1 1   23   12    8 o   74.751   9.9694   0.4656   0.1168   0.3795   0.1624   0.5579   0.1680   65.863   15.587   80.894   13.393 -15.03073 20.55085 
1 1 1   23   12    9 o  153.775   7.6134   1.9326   0.1881   1.8780   0.2735   1.9817   0.2592  149.609   11.465  154.214   10.521 -4.605225 15.56065 
1 1 1   23   12   10 o   54.299   14.370   0.2666   0.1273   0.3421   0.1973   0.2127   0.1667   60.271   18.550   49.521   17.167 10.74926 25.27499 
1 1 1   23   12   11 o   33.298   14.149   0.0304   0.1321  -0.1532   0.1915   0.1969   0.1824   31.178   14.701   47.734   17.773 -16.55596 23.06526 
1 1 1   23   12   12 o   44.995   15.110   0.1902   0.1290   0.0290   0.1782   0.3674   0.1868   36.452   15.959   59.575   17.998 -23.12374 24.05456 
1 1 1   23   12   13 o   41.425   15.639   0.1669   0.1422   0.1187   0.1994   0.2168   0.2030   40.163   17.232   45.558   18.249 -5.395073 25.09929 
1 1 1   23   13    0 o   93.031   11.566   0.7318   0.1657   0.7318   0.1657   0.7318   0.1657   93.031   11.566   93.031   11.566 0.000000 0.000000 
1 1 1   23   13    1 o  279.099   5.1273   6.2681   0.2300   6.3231   0.3391   6.2213   0.3129  280.084   7.5347  277.879   7.0069 2.204651 10.28925 
1 1 1   23   13    2 o  149.090   5.8468   1.7896   0.1401   1.6910   0.1942   1.8967   0.2023  144.525   8.3967  153.111   8.2518 -8.585861 11.77266 
1 1 1   23   13    3 o   60.012   10.939   0.3006   0.1016   0.2566   0.1450   0.3431   0.1425   55.324   15.620   63.684   14.273 -8.360512 21.15932 
1 1 1   23   13    4 o   84.048   8.4810   0.5765   0.1130   0.5186   0.1623   0.6310   0.1574   78.759   13.293   87.440   11.480 -8.680946 17.56423 
1 1 1   23   13    5 o  383.449   5.0249   11.843   0.3096   11.770   0.4394   11.915   0.4364  381.780   7.1620  384.156   7.0688 -2.376007 10.06293 
1 1 1   23   13    6 o  131.293   7.1779   1.3982   0.1509   1.4805   0.2058   1.3026   0.2218  134.634   9.5756  125.885   11.077 8.749573 14.64196 
1 1 1   23   13    7 o   62.862   11.422   0.3341   0.1111   0.3766   0.1574   0.2918   0.1569   65.927   15.171   58.067   16.203 7.859955 22.19737 
1 1 1   23   13    8 o  123.683   7.9134   1.2525   0.1565   1.2162   0.2353   1.2812   0.2095  120.284   12.350  124.196   10.596 -3.911530 16.27259 
1 1 1   23   13    9 o   40.726   14.589   0.1274   0.1211   0.1443   0.1881   0.1154   0.1584   46.106   17.838   42.228   16.361 3.877686 24.20486 
1 1 1   23   13   10 o   71.666   13.318   0.4571   0.1477   0.4478   0.2098   0.4662   0.2081   68.165   18.624   69.711   18.329 -1.545387 26.13069 
1 1 1   23   13   11 o   58.343   14.436   0.3176   0.1346   0.2094   0.1943   0.4173   0.1866   48.816   18.311   65.220   17.460 -16.40343 25.30137 
1 1 1   23   13   12 o   58.879   14.359   0.3346   0.1346   0.4173   0.1952   0.2595   0.1860   62.822   18.249   50.604   18.082 12.21761 25.69028 
1 1 1   23   14    0 o  416.637   7.7374   14.020   0.5176   14.020   0.5176   14.020   0.5176  416.637   7.7374  416.637   7.7374 0.000000 0.000000 
1 1 1   23   14    1 o  244.632   6.5302   4.8221   0.2567   4.9302   0.3201   4.6276   0.4297  247.174   8.0599  238.994   11.187 8.180450 13.78836 
1 1 1   23   14    2 o  265.328   5.4215   5.6684   0.2312   5.9830   0.3330   5.3757   0.3211  272.318   7.6097  258.108   7.7424 14.20999 10.85602 
1 1 1   23   14    3 o  215.385   5.3498   3.7360   0.1852   3.7162   0.2676   3.7542   0.2565  214.541   7.7608  215.684   7.4009 -1.143311 10.72399 
1 1 1   23   14    4 o  284.379   5.1020   6.5140   0.2332   6.5993   0.3447   6.4420   0.3166  285.827   7.5045  282.502   6.9731 3.324768 10.24410 
1 1 1   23   14    5 o   67.303   10.671   0.3775   0.1116   0.3858   0.1637   0.3704   0.1524   67.063   15.504   65.807   14.774 1.255966 21.41604 
1 1 1   23   14    6 o  138.062   6.5855   1.5417   0.1461   1.6717   0.2017   1.3982   0.2119  143.132   8.8125  130.505   10.186 12.62723 13.46885 
1 1 1   23   14    7 o  111.972   7.6323   1.0240   0.1365   1.0317   0.1993   1.0171   0.1874  111.346   11.292  110.753   10.662 0.5925140 15.52993 
1 1 1   23   14    8 o   85.267   10.686   0.6111   0.1432   0.7653   0.2219   0.5011   0.1874   93.628   15.278   75.110   16.019 18.51794 22.13659 
1 1 1   23   14    9 o  175.873   7.4870   2.5373   0.2116   2.8661   0.3177   2.2749   0.2837  184.656   10.752  164.421   10.797 20.23499 15.23748 
1 1 1   23   14   10 o   30.415   13.095   0.0077   0.1159   0.1155   0.1650  -0.0971   0.1628   41.859   16.557   30.534   14.114 11.32520 21.75631 
1 1 1   23   14   11 o   50.859   15.031   0.2436   0.1314   0.4076   0.1855   0.0786   0.1861   64.207   17.500   40.241   16.931 23.96584 24.34962 
1 1 1   23   14   12 o   47.481   15.748   0.2246   0.1402   0.3961   0.1967   0.0475   0.1998   60.259   18.518   38.094   16.782 22.16504 24.99122 
1 1 1   23   15    0 o  188.433   7.1589   2.8779   0.2161   2.8779   0.2161   2.8779   0.2161  188.433   7.1589  188.433   7.1589 0.000000 0.000000 
1 1 1   23   15    1 o  187.233   5.5186   2.8236   0.1660   2.6509   0.2348   2.9966   0.2349  181.163   8.0643  192.671   7.5859 -11.50772 11.07152 
1 1 1   23   15    2 o   48.230   11.750   0.1966   0.0902   0.1656   0.1300   0.2254   0.1253   45.945   15.165   51.755   14.491 -5.809738 20.97508 
1 1 1   23   15    3 o  280.312   5.0789   6.3294   0.2288   6.7498   0.3464   6.0042   0.3047  289.051   7.4582  272.716   6.9521 16.33456 10.19588 
1 1 1   23   15    4 o  206.727   5.4246   3.4455   0.1802   3.6862   0.2574   3.2142   0.2524  213.494   7.5030  199.292   7.8803 14.20206 10.88085 
1 1 1   23   15    5 o   92.071   9.3102   0.6963   0.1359   0.6254   0.1854   0.7787   0.1997   86.045   13.878   96.414   13.239 -10.36839 19.17957 
1 1 1   23   15    6 o  157.566   7.1327   2.0134   0.1806   1.9674   0.2517   2.0622   0.2593  154.705   10.180  158.381   10.245 -3.675522 14.44208 
1 1 1   23   15    7 o  145.633   7.2232   1.7253   0.1690   1.4927   0.2365   1.9683   0.2417  133.933   11.089  154.470   9.7877 -20.53741 14.79043 
1 1 1   23   15    8 o  127.540   7.4934   1.3343   0.1529   1.5308   0.2125   1.1234   0.2202  135.676   9.8142  115.105   12.082 20.57194 15.56593 
1 1 1   23   15    9 o   83.951   11.636   0.6061   0.1528   0.4555   0.2175   0.7528   0.2146   69.201   18.984   91.843   15.064 -22.64185 24.23452 
1 1 1   23   15   10 o   79.890   11.903   0.5579   0.1481   0.7179   0.2042   0.3802   0.2152   89.005   14.797   62.292   19.410 26.71345 24.40729 
1 1 1   23   15   11 o   71.840   12.422   0.4660   0.1382   0.4174   0.1915   0.5189   0.1997   64.303   17.882   72.278   17.403 -7.975082 24.95250 
1 1 1   23   16    0 f  402.620   7.0727   13.109   0.4573   13.109   0.4573   13.109   0.4573  402.620   7.0727  402.620   7.0727 0.000000 0.000000 
1 1 1   23   16    1 o   59.198   10.469   0.2928   0.0959   0.3305   0.1315   0.2499   0.1403   62.415   13.503   54.395   15.372 8.019917 20.46018 
1 1 1   23   16    2 o  124.362   6.1051   1.2476   0.1220   1.2819   0.1749   1.2151   0.1703  125.505   8.7256  122.174   8.7315 3.330605 12.34400 
1 1 1   23   16    3 o   78.079   9.1036   0.5012   0.1121   0.7917   0.1684   0.2704   0.1501   97.994   10.881   56.369   15.890 41.62475 19.25846 
1 1 1   23   16    4 o  199.353   5.4715   3.2067   0.1753   3.6397   0.2643   2.8667   0.2342  211.936   7.7604  188.093   7.7482 23.84358 10.96628 
1 1 1   23   16    5 o   58.512   12.942   0.2935   0.1185   0.3026   0.1732   0.2854   0.1624   59.176   17.195   57.533   16.625 1.643204 23.91787 
1 1 1   23   16    6 o  119.743   7.9073   1.1724   0.1513   1.2468   0.2227   1.1086   0.2062  122.370   11.458  115.398   11.263 6.972870 16.06660 
1 1 1   23   16    7 o   37.976   13.834   0.1036   0.1095   0.2273   0.1512  -0.0330   0.1588   51.391   16.305   33.675   14.893 17.71624 22.08246 
1 1 1   23   16    8 o   82.345   11.048   0.5760   0.1425   0.4486   0.1930   0.7290   0.2114   69.988   17.265   90.920   14.989 -20.93165 22.86374 
1 1 1   23   16    9 o   37.584   14.819   0.0844   0.1318   0.0501   0.1851   0.1197   0.1878   39.775   16.816   43.977   17.577 -4.201572 24.32547 
1 1 1   23   16   10 f   48.281   14.940   0.2130   0.1278   0.3432   0.1879   0.1010   0.1742   59.497   18.066   41.260   16.772 18.23692 24.65109 
1 1 1   23   16   11 o   61.325   19.269   0.4006   0.2116   0.3140   0.2562   0.5866   0.3755   54.806   20.916   67.490   25.425 -12.68393 32.92307 
1 1 1   23   17    0 o  163.174   8.8939   2.1822   0.2316   2.1822   0.2316   2.1822   0.2316  163.174   8.8939  163.174   8.8939 0.000000 0.000000 
1 1 1   23   17    1 o  170.304   5.3034   2.3384   0.1451   2.1118   0.2077   2.5546   0.2029  161.490   8.0034  177.763   7.1030 -16.27277 10.70085 
1 1 1   23   17    2 o   29.417   12.413   0.0087   0.1005  -0.1185   0.1387   0.1493   0.1459   27.780   12.907   45.176   16.029 -17.39530 20.57933 
1 1 1   23   17    3 o   90.038   7.5539   0.6613   0.1083   0.5513   0.1583   0.7581   0.1485   81.023   12.561   95.996   9.7616 -14.97285 15.90823 
1 1 1   23   17    4 o   72.444   9.3898   0.4347   0.1067   0.5301   0.1571   0.3529   0.1455   79.227   12.770   63.950   14.494 15.27718 19.31744 
1 1 1   23   17    5 o  114.407   7.5946   1.0684   0.1388   0.9484   0.2070   1.1664   0.1872  106.383   12.339  118.938   9.8814 -12.55447 15.80795 
1 1 1   23   17    6 o  176.994   6.9495   2.5468   0.1977   2.4203   0.2886   2.6585   0.2713  170.946   10.558  179.726   9.4253 -8.780151 14.15280 
1 1 1   23   17    7 o  104.992   9.1087   0.9138   0.1522   1.0142   0.2112   0.8054   0.2194  109.360   12.226   96.216   14.655 13.14370 19.08476 
1 1 1   23   17    8 o   46.039   14.725   0.1828   0.1231   0.1275   0.1770   0.2346   0.1714   44.180   17.246   51.906   17.419 -7.725807 24.51219 
1 1 1   23   17    9 o   28.517   12.793  -0.0388   0.1216  -0.1193   0.1720   0.0417   0.1720   30.829   14.339   38.126   16.169 -7.297785 21.61109 
1 1 1   23   17   10 o   55.921   14.783   0.2930   0.1349   0.2618   0.1986   0.3197   0.1837   52.657   18.697   57.155   17.955 -4.497784 25.92188 
1 1 1   23   18    0 o   24.260   14.737   0.0488   0.1071   0.0488   0.1071   0.0488   0.1071   24.260   14.737   24.260   14.737 0.000000 0.000000 
1 1 1   23   18    1 o  197.634   6.1380   3.1558   0.1949   3.3169   0.2899   3.0228   0.2633  201.995   8.9323  192.941   8.4934 9.053543 12.32574 
1 1 1   23   18    2 o   92.010   7.0266   0.6894   0.1031   0.7234   0.1514   0.6600   0.1408   93.590   10.233   89.410   9.9703 4.179947 14.28702 
1 1 1   23   18    3 o  145.625   6.1395   1.7150   0.1437   1.9222   0.2070   1.5223   0.1996  153.513   8.4217  136.365   9.1622 17.14749 12.44466 
1 1 1   23   18    4 o   85.692   8.9632   0.6055   0.1216   0.7715   0.1763   0.4548   0.1680   96.070   11.656   72.463   14.922 23.60705 18.93513 
1 1 1   23   18    5 o  202.945   6.3889   3.3401   0.2084   3.3942   0.3091   3.2950   0.2821  203.471   9.4518  200.764   8.7446 2.707413 12.87654 
1 1 1   23   18    6 o  111.658   7.5194   1.0212   0.1341   1.0722   0.1863   0.9664   0.1933  113.487   10.329  107.291   11.384 6.195366 15.37144 
1 1 1   23   18    7 o   50.599   13.775   0.2252   0.1150   0.3361   0.1654   0.1213   0.1600   61.058   16.474   42.894   16.494 18.16389 23.31238 
1 1 1   23   18    8 o   41.744   14.816   0.1380   0.1247   0.4138   0.1869  -0.0834   0.1674   66.927   17.261   31.956   14.602 34.97095 22.60909 
1 1 1   23   18    9 o   41.515   14.656   0.1419   0.1218   0.1055   0.1630   0.1881   0.1835   41.092   16.389   47.855   17.825 -6.763268 24.21416 
1 1 1   23   19    0 o   77.032   11.190   0.5176   0.1300   0.5176   0.1300   0.5176   0.1300   77.032   11.190   77.032   11.190 0.000000 0.000000 
1 1 1   23   19    1 o  271.482   5.8821   5.9573   0.2566   5.5491   0.3470   6.4501   0.3813  261.263   8.2643  281.613   8.4249 -20.35007 11.80155 
1 1 1   23   19    2 o  112.661   6.2487   1.0302   0.1127   0.9692   0.1577   1.0938   0.1611  108.644   9.1182  115.560   8.7373 -6.916145 12.62860 
1 1 1   23   19    3 o   97.650   7.1315   0.7778   0.1111   0.8871   0.1574   0.6691   0.1570  103.734   9.5465   89.523   11.154 14.21095 14.68159 
1 1 1   23   19    4 o  140.627   6.1592   1.6022   0.1392   1.5845   0.1948   1.6207   0.1990  139.000   8.7658  140.558   8.8534 -1.557739 12.45883 
1 1 1   23   19    5 o  135.591   6.4754   1.4925   0.1411   1.5962   0.2010   1.3917   0.1981  139.280   9.0290  129.824   9.5632 9.456192 13.15207 
1 1 1   23   19    6 o   38.974   13.686   0.1166   0.1061   0.1684   0.1477   0.0614   0.1526   46.038   16.146   38.368   15.658 7.669666 22.49173 
1 1 1   23   19    7 o   62.706   11.792   0.3396   0.1145   0.2480   0.1621   0.4308   0.1617   53.073   16.887   69.603   14.904 -16.52985 22.52315 
1 1 1   23   19    8 o   82.127   10.114   0.5716   0.1307   0.5446   0.1844   0.5989   0.1851   77.670   15.321   81.941   14.593 -4.270935 21.15886 
1 1 1   23   19    9 o   86.261   32.603   1.0646   0.6186   1.0646   0.6186   0.0000   0.0000   86.261   32.603  ?   ?  0.000000 32.60321 
1 1 1   23   20    0 o   94.911   9.0721   0.7582   0.1355   0.7582   0.1355   0.7582   0.1355   94.911   9.0721   94.911   9.0721 0.000000 0.000000 
1 1 1   23   20    1 o  178.956   6.2281   2.5925   0.1791   2.6365   0.2811   2.5624   0.2324  179.240   9.7947  177.446   8.1505 1.794098 12.74234 
1 1 1   23   20    2 o  123.961   6.0557   1.2438   0.1206   1.2813   0.1713   1.2069   0.1699  125.078   8.5763  121.322   8.7719 3.756187 12.26784 
1 1 1   23   20    3 o  117.762   6.6890   1.1285   0.1261   1.0969   0.1766   1.1612   0.1800  115.329   9.6179  118.712   9.5145 -3.383453 13.52883 
1 1 1   23   20    4 o  125.876   6.7956   1.2905   0.1370   1.4337   0.1826   1.1063   0.2071  132.163   8.6452  115.115   11.340 17.04810 14.25990 
1 1 1   23   20    5 o  153.779   6.9763   1.9239   0.1724   2.0106   0.2614   1.8572   0.2293  155.664   10.513  149.995   9.5639 5.669373 14.21216 
1 1 1   23   20    6 o   93.876   8.1945   0.7272   0.1224   0.8168   0.1741   0.6398   0.1720   98.457   11.205   86.387   12.778 12.07030 16.99514 
1 1 1   23   20    7 o   76.889   10.081   0.4995   0.1216   0.4606   0.1694   0.5410   0.1746   71.696   15.173   78.214   14.419 -6.517761 20.93193 
1 1 1   23   20    8 f   74.864   27.974   0.6264   0.4527   0.6264   0.4527   0.0000   0.0000   74.864   27.974  ?   ?  0.000000 27.97378 
1 1 1   23   21    0 o   80.800   16.332   0.6163   0.1878   0.6163   0.1878   0.6163   0.1878   80.800   16.332   80.800   16.332 0.000000 0.000000 
1 1 1   23   21    1 o   59.836   10.724   0.3028   0.0993   0.2233   0.1339   0.4001   0.1482   51.059   15.191   68.069   14.012 -17.00959 20.66643 
1 1 1   23   21    2 o  111.469   8.4301   1.0189   0.1499   1.1593   0.1982   0.8312   0.2291  118.299   10.535   98.449   14.953 19.84934 18.29133 
1 1 1   23   21    3 o   48.895   11.147   0.2049   0.0856   0.3463   0.1334   0.1057   0.1117   63.253   13.528   38.515   13.982 24.73837 19.45530 
1 1 1   23   21    4 o  141.551   6.3158   1.6256   0.1437   1.4861   0.2043   1.7620   0.2021  134.203   9.5354  146.525   8.6194 -12.32211 12.85371 
1 1 1   23   21    5 o  104.592   8.2532   0.9007   0.1376   0.8280   0.1916   0.9780   0.1977   98.804   12.334  107.803   11.597 -8.999039 16.92963 
1 1 1   23   21    6 o   25.489   11.653  -0.0629   0.1068  -0.2040   0.1471   0.0944   0.1552   25.377   12.216   40.579   16.055 -15.20216 20.17395 
1 1 1   23   21    7 o   64.430   28.306   0.2445   0.5649   0.2445   0.5649   0.0000   0.0000   64.430   28.306  ?   ?  0.000000 28.30558 
1 1 1   23   22    0 o  144.843   16.618   1.8891   0.3736   1.8891   0.3736   1.8891   0.3736  144.843   16.618  144.843   16.618 0.000000 0.000000 
1 1 1   23   22    1 o   84.696   8.2721   0.5902   0.1112   0.6384   0.1481   0.5279   0.1682   87.447   10.767   78.431   13.849 9.015312 17.54254 
1 1 1   23   22    2 f   37.954   13.705   0.1035   0.1071   0.0914   0.1455   0.1179   0.1584   40.081   15.637   43.046   16.444 -2.965046 22.69188 
1 1 1   23   22    3 o   66.749   7.6550   0.3676   0.0806   0.3972   0.1193   0.3426   0.1094   68.468   11.229   63.514   11.126 4.954216 15.80738 
1 1 1   23   22    4 o   51.829   11.052   0.2307   0.0892   0.2350   0.1283   0.2268   0.1242   51.848   14.715   50.983   14.482 0.8652992 20.64537 
1 1 1   23   22    5 o   70.740   10.090   0.4221   0.1114   0.3922   0.1567   0.4529   0.1586   66.416   15.028   71.785   14.250 -5.369751 20.71048 
1 1 1   23   22    6 o   59.064   27.030  -0.0222   0.5764  -0.0222   0.5764   0.0000   0.0000   59.064   27.030  ?   ?  0.000000 27.02977 
1 1 1   23   23    0 o   70.452   26.883   0.6351   0.2868   0.6351   0.2868   0.6351   0.2868   70.452   26.883   70.452   26.883 0.000000 0.000000 
1 1 1   23   23    1 o   61.915   17.584   0.3403   0.1831   0.4722   0.2650   0.2197   0.2534   71.914   21.368   55.116   20.858 16.79797 29.86031 
1 1 1   23   23    2 o  128.848   7.1462   1.3549   0.1474   1.5947   0.2051   1.0990   0.2119  139.126   9.2276  114.488   11.681 24.63857 14.88640 
1 1 1   23   23    3 o   51.273   15.080   0.2292   0.1325   0.4771   0.1907  -0.0022   0.1843   73.085   16.616   37.804   16.394 35.28099 23.34240 
1 1 1   23   23    4 o   78.349   23.124   0.5923   0.3112   0.3577   0.4114   0.9057   0.4755   66.534   26.198   93.004   28.832 -26.47018 38.95603 
1 1 1   23   24    0 o   74.726   39.101   1.1783   0.6171   1.1783   0.6171   1.1783   0.6171   74.726   39.101   74.726   39.101 0.000000 0.000000 
1 1 1   23   24    1 f   92.202   33.010   0.9042   0.6202   0.9042   0.6202   0.0000   0.0000   92.202   33.010  ?   ?  0.000000 33.01013 
1 1 1   24    1    0 o   57.428   16.007   0.3202   0.1278   0.3202   0.1278   0.3202   0.1278   57.428   16.007   57.428   16.007 0.000000 0.000000 
1 1 1   24    1    1 o  338.215   4.2281   9.1935   0.2298   9.5645   0.3282   8.8368   0.3218  344.927   5.9214  331.542   6.0408 13.38434 8.458992 
1 1 1   24    1    2 o  574.472   4.1466   26.524   0.3828   26.493   0.5416   26.555   0.5411  574.058   5.8714  574.730   5.8586 -0.6711426 8.294352 
1 1 1   24    1    3 o  575.019   4.6430   26.577   0.4290   26.523   0.5765   26.645   0.6423  574.344   6.2462  575.617   6.9438 -1.272705 9.339783 
1 1 1   24    1    4 o  1230.88   4.5835  121.783   0.9066  121.459   1.2773  122.112   1.2871  1228.99   6.4673  1232.28   6.4996 -3.297729 9.169040 
1 1 1   24    1    5 o  153.099   5.4647   1.8846   0.1344   1.8831   0.1900   1.8862   0.1902  152.785   7.7654  152.912   7.7675 -0.1266479 10.98344 
1 1 1   24    1    6 o   78.219   9.0678   0.4993   0.1119   0.4888   0.1537   0.5112   0.1631   76.778   12.918   78.475   13.415 -1.697319 18.62341 
1 1 1   24    1    7 o  335.905   5.1191   9.0753   0.2763   9.3905   0.3815   8.7274   0.4008  341.540   6.9501  329.202   7.5767 12.33859 10.28156 
1 1 1   24    1    8 o  426.157   4.8758   14.612   0.3339   14.940   0.4760   14.294   0.4685  430.632   6.8780  421.201   6.9223 9.431335 9.758343 
1 1 1   24    1    9 o   43.974   14.645   0.1502   0.1212   0.1513   0.1657   0.1490   0.1776   46.910   17.028   47.556   17.570 -0.6455269 24.46778 
1 1 1   24    1   10 o  140.519   7.3710   1.6022   0.1659   1.6393   0.2292   1.5614   0.2403  141.533   10.144  137.907   10.935 3.625992 14.91564 
1 1 1   24    1   11 o  109.977   8.6013   0.9929   0.1508   1.1794   0.2209   0.8302   0.2063  118.904   11.715   99.015   13.304 19.88956 17.72736 
1 1 1   24    1   12 o   41.741   14.387   0.1421   0.1170   0.2125   0.1644   0.0699   0.1666   49.787   17.059   39.650   16.291 10.13681 23.58846 
1 1 1   24    1   13 o   89.666   9.9317   0.6935   0.1407   0.6125   0.1995   0.7737   0.1985   80.020   16.071   91.974   13.860 -11.95391 21.22220 
1 1 1   24    1   14 o   31.118   13.651   0.0202   0.1310   0.0759   0.1873  -0.0330   0.1832   37.831   16.467   32.879   15.117 4.952194 22.35306 
1 1 1   24    1   15 o   48.525   16.151   0.2774   0.1474   0.3019   0.2208   0.2576   0.1979   47.251   18.996   45.186   18.050 2.064774 26.20403 
1 1 1   24    1   16 o   32.629   14.139   0.1128   0.1369  -0.0691   0.1941   0.2927   0.1931   28.083   13.642   41.612   17.357 -13.52893 22.07613 
1 1 1   24    2    0 o  531.425   6.5132   22.714   0.5560   22.714   0.5560   22.714   0.5560  531.425   6.5132  531.425   6.5132 0.000000 0.000000 
1 1 1   24    2    1 o  173.445   5.2061   2.4182   0.1451   2.2981   0.2017   2.5471   0.2090  169.047   7.4234  177.972   7.3061 -8.925842 10.41566 
1 1 1   24    2    2 o  908.321   4.3002   66.312   0.6277   66.182   0.8866   66.444   0.8887  907.286   6.0812  909.079   6.0834 -1.793030 8.601645 
1 1 1   24    2    3 o  228.925   4.8906   4.2127   0.1799   4.2764   0.2548   4.1493   0.2540  230.602   6.8770  227.146   6.9595 3.455704 9.784026 
1 1 1   24    2    4 f  265.513   5.1188   5.6675   0.2184   5.8437   0.3093   5.4921   0.3085  269.540   7.1397  261.298   7.3468 8.242065 10.24461 
1 1 1   24    2    5 o  367.448   4.9766   10.855   0.2939   10.629   0.4089   11.097   0.4226  363.479   7.0010  371.405   7.0801 -7.925812 9.956990 
1 1 1   24    2    6 o  230.878   5.1065   4.2865   0.1895   4.6025   0.2680   3.9710   0.2678  239.150   6.9745  222.112   7.5040 17.03792 10.24468 
1 1 1   24    2    7 o  282.280   5.1506   6.4098   0.2336   6.5701   0.3269   6.2424   0.3341  285.636   7.1212  278.391   7.4677 7.244537 10.31883 
1 1 1   24    2    8 o  247.319   5.4396   4.9239   0.2162   5.0265   0.3032   4.8178   0.3084  249.666   7.5569  244.391   7.8516 5.275040 10.89749 
1 1 1   24    2    9 o   91.945   8.8860   0.6906   0.1297   0.5210   0.1760   0.8919   0.1918   78.575   14.470  104.067   11.668 -25.49186 18.58827 
1 1 1   24    2   10 o  109.924   8.0794   0.9852   0.1417   0.9296   0.1968   1.0451   0.2043  105.897   11.761  112.434   11.468 -6.537521 16.42633 
1 1 1   24    2   11 o   49.529   14.213   0.2119   0.1190   0.2656   0.1663   0.1554   0.1705   55.335   17.032   46.524   17.208 8.810562 24.21191 
1 1 1   24    2   12 o  181.329   6.5715   2.6886   0.1915   3.0228   0.2727   2.3634   0.2690  190.899   8.8888  167.833   10.018 23.06674 13.39322 
1 1 1   24    2   13 o   46.128   14.934   0.1996   0.1264   0.2989   0.1817   0.1065   0.1759   54.529   17.922   40.734   16.738 13.79535 24.52222 
1 1 1   24    2   14 o   54.448   15.476   0.3108   0.1418   0.4332   0.2156   0.2176   0.1882   60.021   19.515   45.639   17.793 14.38249 26.40873 
1 1 1   24    2   15 o   26.693   12.430  -0.0437   0.1298   0.1512   0.1924  -0.2066   0.1759   39.113   16.857   25.679   12.585 13.43357 21.03639 
1 1 1   24    2   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    3    0 o  317.246   6.8780   8.1032   0.3503   8.1032   0.3503   8.1032   0.3503  317.246   6.8780  317.246   6.8780 0.000000 0.000000 
1 1 1   24    3    1 o  521.388   4.6616   21.851   0.3906   21.767   0.5524   21.934   0.5523  520.294   6.6073  522.289   6.5803 -1.995483 9.325072 
1 1 1   24    3    2 o  135.204   6.0455   1.4698   0.1314   1.3520   0.1839   1.5925   0.1877  129.320   8.9010  140.449   8.3554 -11.12874 12.20822 
1 1 1   24    3    3 o  478.394   4.7523   18.397   0.3653   19.008   0.5214   17.808   0.5120  486.163   6.6743  470.568   6.7712 15.59500 9.507635 
1 1 1   24    3    4 o  240.579   4.8603   4.6530   0.1879   4.6489   0.2601   4.6574   0.2718  240.415   6.7311  240.624   7.0291 -0.2087097 9.732238 
1 1 1   24    3    5 o  484.960   4.4129   18.907   0.3439   18.780   0.4807   19.041   0.4922  483.197   6.1910  486.535   6.2953 -3.338226 8.829472 
1 1 1   24    3    6 o  285.482   5.6337   6.5559   0.2585   7.0268   0.3752   6.1306   0.3565  295.397   7.9041  275.905   8.0413 19.49197 11.27553 
1 1 1   24    3    7 o  333.825   5.0104   8.9651   0.2688   9.2538   0.3906   8.7054   0.3705  338.937   7.1711  328.760   7.0120 10.17697 10.02957 
1 1 1   24    3    8 o  160.820   6.5766   2.0844   0.1700   1.8640   0.2380   2.3138   0.2428  151.482   9.8305  168.982   8.9728 -17.49933 13.30981 
1 1 1   24    3    9 o   74.734   10.926   0.4635   0.1273   0.4914   0.1789   0.4350   0.1813   76.026   15.176   71.251   16.198 4.775673 22.19674 
1 1 1   24    3   10 o   23.017   10.932  -0.1328   0.1096  -0.2597   0.1540  -0.0027   0.1559   24.972   12.135   35.383   15.212 -10.41145 19.45926 
1 1 1   24    3   11 o   57.714   13.251   0.2903   0.1203   0.3160   0.1701   0.2647   0.1702   59.584   16.953   55.096   17.276 4.487755 24.20441 
1 1 1   24    3   12 o   41.102   14.929   0.1332   0.1274   0.0945   0.1746   0.1772   0.1863   41.316   16.793   47.375   17.895 -6.058640 24.54056 
1 1 1   24    3   13 o   76.315   14.598   0.5525   0.1725   0.6726   0.2488   0.4413   0.2394   79.605   19.582   63.204   20.563 16.40128 28.39539 
1 1 1   24    3   14 o   57.224   15.662   0.3467   0.1482   0.3397   0.2116   0.3534   0.2077   53.174   19.252   54.274   19.137 -1.099907 27.14534 
1 1 1   24    3   15 o   36.400   14.905   0.1282   0.1388   0.0048   0.1905   0.2681   0.2028   32.618   15.144   45.005   18.167 -12.38732 23.65154 
1 1 1   24    4    0 o  126.119   8.9845   1.2989   0.1800   1.2989   0.1800   1.2989   0.1800  126.119   8.9845  126.119   8.9845 0.000000 0.000000 
1 1 1   24    4    1 o  386.089   4.5711   11.982   0.2836   11.690   0.4015   12.272   0.4007  381.280   6.5528  390.673   6.3821 -9.393158 9.147181 
1 1 1   24    4    2 o  410.984   4.8441   13.578   0.3199   13.301   0.4787   13.801   0.4301  406.659   7.3251  414.275   6.4604 -7.615845 9.766962 
1 1 1   24    4    3 o  144.029   6.0922   1.6681   0.1410   1.4087   0.1946   1.9550   0.2046  131.968   9.2335  155.655   8.2093 -23.68761 12.35518 
1 1 1   24    4    4 o  514.283   4.5774   21.263   0.3783   20.916   0.5314   21.619   0.5387  509.937   6.4844  518.440   6.4660 -8.503204 9.157335 
1 1 1   24    4    5 o  476.949   5.4331   18.294   0.4164   18.854   0.6295   17.859   0.5552  483.916   8.0954  471.069   7.3348 12.84647 10.92409 
1 1 1   24    4    6 o  156.976   5.8959   1.9827   0.1487   1.9113   0.2055   2.0612   0.2155  153.791   8.3468  159.717   8.4267 -5.926636 11.86078 
1 1 1   24    4    7 o  174.416   6.1058   2.4494   0.1711   2.1861   0.2303   2.7741   0.2558  164.368   8.7495  185.430   8.5833 -21.06166 12.25671 
1 1 1   24    4    8 o  166.363   6.3821   2.2310   0.1706   2.3072   0.2353   2.1464   0.2478  168.727   8.7064  162.586   9.5267 6.140839 12.90577 
1 1 1   24    4    9 o   91.202   10.473   0.6853   0.1507   0.5198   0.2066   0.8737   0.2204   77.719   17.012  102.312   13.751 -24.59299 21.87417 
1 1 1   24    4   10 o  244.611   6.2196   4.8411   0.2445   4.6311   0.3524   5.0361   0.3395  238.266   9.2039  248.745   8.4923 -10.47829 12.52322 
1 1 1   24    4   11 o   64.367   12.547   0.3590   0.1251   0.2650   0.1750   0.4571   0.1789   54.944   17.555   71.525   15.970 -16.58146 23.73252 
1 1 1   24    4   12 o   84.796   11.464   0.6242   0.1522   0.7177   0.2279   0.5488   0.2045   87.593   16.801   76.107   17.137 11.48589 23.99840 
1 1 1   24    4   13 o   77.698   15.143   0.5835   0.1823   0.6659   0.2556   0.4982   0.2600   77.877   20.240   65.650   21.433 12.22704 29.47938 
1 1 1   24    4   14 o   41.691   16.065   0.1704   0.1521   0.1976   0.2185   0.1448   0.2118   44.460   18.498   41.665   17.815 2.794849 25.68125 
1 1 1   24    4   15 o   48.458   15.637   0.2811   0.1386   0.2770   0.1977   0.2849   0.1944   45.056   18.025   45.651   17.996 -0.5955353 25.47058 
1 1 1   24    5    0 o  827.156   6.7661   55.027   0.8992   55.027   0.8992   55.027   0.8992  827.156   6.7661  827.156   6.7661 0.000000 0.000000 
1 1 1   24    5    1 o  521.030   4.7566   21.823   0.3983   22.231   0.5683   21.428   0.5583  525.769   6.7263  516.180   6.7304 9.588562 9.515362 
1 1 1   24    5    2 o  803.349   4.8238   51.881   0.6227   51.514   0.8785   52.251   0.8829  800.306   6.8309  806.008   6.8162 -5.702087 9.649941 
1 1 1   24    5    3 o  486.000   4.8544   18.989   0.3791   19.172   0.5358   18.805   0.5366  488.202   6.8292  483.505   6.9056 4.696564 9.712159 
1 1 1   24    5    4 o  355.781   4.8686   10.177   0.2784   10.244   0.3955   10.112   0.3919  356.816   6.8971  354.527   6.8780 2.288879 9.740481 
1 1 1   24    5    5 o  116.409   7.4211   1.0953   0.1381   1.1318   0.1909   1.0553   0.2001  118.037   10.162  113.828   11.077 4.209816 15.03233 
1 1 1   24    5    6 o  113.921   7.1085   1.0492   0.1295   1.2809   0.1836   0.8198   0.1827  125.688   9.1509  100.044   11.577 25.64407 14.75669 
1 1 1   24    5    7 o   31.108   13.066   0.0111   0.1106   0.0344   0.1539  -0.0137   0.1589   37.788   15.608   35.525   15.314 2.262939 21.86646 
1 1 1   24    5    8 o  123.489   7.2590   1.2352   0.1434   1.2757   0.2046   1.1961   0.2011  125.009   10.277  120.990   10.444 4.019104 14.65227 
1 1 1   24    5    9 o   67.154   12.775   0.3816   0.1328   0.4296   0.1848   0.3304   0.1910   70.521   16.588   62.101   18.057 8.419437 24.51960 
1 1 1   24    5   10 o   88.049   9.8744   0.6427   0.1373   0.7507   0.1958   0.5383   0.1926   94.144   13.313   78.633   15.791 15.51078 20.65433 
1 1 1   24    5   11 o   45.824   14.761   0.1796   0.1236   0.0654   0.1753   0.2923   0.1742   40.285   16.650   56.940   17.415 -16.65483 24.09304 
1 1 1   24    5   12 o   66.662   14.380   0.4090   0.1495   0.4075   0.2228   0.4102   0.2017   63.628   19.734   64.437   18.506 -0.8084641 27.05342 
1 1 1   24    5   13 o   66.540   15.021   0.4336   0.1568   0.1665   0.2016   0.8428   0.2495   44.501   18.059   90.545   17.785 -46.04372 25.34661 
1 1 1   24    5   14 o   30.752   13.694   0.0109   0.1366   0.0676   0.1927  -0.0464   0.1936   37.137   16.414   32.688   15.207 4.449394 22.37591 
1 1 1   24    5   15 o   28.859   13.136   0.0112   0.1338  -0.0287   0.1824   0.0578   0.1969   30.353   14.323   34.008   15.649 -3.654816 21.21420 
1 1 1   24    6    0 o  1153.26   6.4734  106.961   1.1996  106.961   1.1996  106.961   1.1996  1153.26   6.4734  1153.26   6.4734 0.000000 0.000000 
1 1 1   24    6    1 o   82.503   8.7649   0.5540   0.1144   0.6448   0.1633   0.4665   0.1604   88.674   11.751   74.862   13.840 13.81190 18.15554 
1 1 1   24    6    2 o  171.224   6.1704   2.3578   0.1698   2.4800   0.2452   2.2452   0.2353  175.527   8.6918  166.773   8.8129 8.753616 12.37796 
1 1 1   24    6    3 o  576.487   5.2993   26.723   0.4909   26.464   0.7474   26.920   0.6511  573.385   8.1112  578.444   7.0043 -5.058228 10.71693 
1 1 1   24    6    4 o  415.135   5.5899   13.861   0.3729   14.073   0.5269   13.648   0.5278  418.098   7.8429  411.720   7.9774 6.378448 11.18700 
1 1 1   24    6    5 o   69.274   10.031   0.3951   0.1084   0.3947   0.1510   0.3956   0.1558   68.568   14.169   68.591   14.585 -0.2283478E-01 20.33396 
1 1 1   24    6    6 o  219.809   5.6752   3.8887   0.2005   3.5654   0.2770   4.2441   0.2904  210.277   8.1988  229.453   7.8765 -19.17612 11.36920 
1 1 1   24    6    7 o   40.611   14.099   0.1210   0.1125   0.2106   0.1544   0.0198   0.1642   51.302   16.501   37.955   15.931 13.34669 22.93597 
1 1 1   24    6    8 o  140.335   7.7352   1.5966   0.1738   1.4025   0.2454   1.7916   0.2460  130.699   11.814  148.174   10.399 -17.47485 15.73860 
1 1 1   24    6    9 o  207.072   6.4552   3.4665   0.2148   3.5638   0.3043   3.3699   0.3032  209.339   9.0461  203.502   9.2729 5.836761 12.95448 
1 1 1   24    6   10 o   39.719   14.751   0.1078   0.1255   0.1084   0.1761   0.1071   0.1789   43.638   17.152   43.773   17.263 -0.1350937 24.33556 
1 1 1   24    6   11 o   36.010   14.762   0.0548   0.1364   0.1159   0.1945  -0.0044   0.1914   44.430   17.841   37.780   16.539 6.650280 24.32738 
1 1 1   24    6   12 o   28.702   13.072  -0.0539   0.1327   0.1361   0.1808  -0.2757   0.1954   43.402   17.279   28.078   13.651 15.32383 22.02076 
1 1 1   24    6   13 o   55.114   15.777   0.3076   0.1468   0.3198   0.2123   0.2963   0.2033   54.073   19.318   52.560   18.892 1.513691 27.02041 
1 1 1   24    6   14 f   82.999   12.201   0.6575   0.1579   0.7177   0.2251   0.5992   0.2215   79.676   18.003   70.917   19.038 8.758759 26.20231 
1 1 1   24    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    7    0 o  233.461   8.3323   4.4028   0.3117   4.4028   0.3117   4.4028   0.3117  233.461   8.3323  233.461   8.3323 0.000000 0.000000 
1 1 1   24    7    1 o  239.915   5.6411   4.6287   0.2175   4.5369   0.3039   4.7250   0.3114  237.429   7.9646  242.298   7.9976 -4.868454 11.28702 
1 1 1   24    7    2 o  259.272   5.4166   5.4056   0.2257   5.1588   0.3182   5.6556   0.3202  253.172   7.8201  265.098   7.5158 -11.92523 10.84623 
1 1 1   24    7    3 o  133.883   6.6443   1.4422   0.1429   1.5391   0.2030   1.3469   0.2014  137.911   9.2115  128.909   9.7935 9.002823 13.44484 
1 1 1   24    7    4 o  282.303   5.1812   6.4099   0.2351   6.0320   0.3243   6.8282   0.3412  273.714   7.3727  291.225   7.2901 -17.51041 10.36837 
1 1 1   24    7    5 o  240.425   5.7120   4.6516   0.2207   4.7484   0.2916   4.5217   0.3377  242.784   7.4735  236.789   8.8741 5.994370 11.60183 
1 1 1   24    7    6 o   47.272   14.551   0.1818   0.1214   0.0246   0.1523   0.4549   0.2008   37.020   15.428   73.142   17.348 -36.12207 23.21619 
1 1 1   24    7    7 o  181.925   6.1403   2.6674   0.1795   2.8627   0.2525   2.4678   0.2553  188.223   8.3473  174.428   9.1390 13.79578 12.37738 
1 1 1   24    7    8 o   36.113   14.006   0.0695   0.1162   0.1049   0.1544   0.0235   0.1763   42.389   16.226   39.204   16.485 3.184887 23.13095 
1 1 1   24    7    9 o   63.927   13.841   0.3512   0.1381   0.5364   0.1974   0.1739   0.1932   78.680   16.154   49.683   18.331 28.99612 24.43358 
1 1 1   24    7   10 o   47.457   15.208   0.1905   0.1313   0.2824   0.1839   0.0951   0.1875   56.771   17.980   43.435   17.489 13.33605 25.08245 
1 1 1   24    7   11 o   39.197   14.707   0.1110   0.1254   0.2604   0.1629  -0.1058   0.1963   53.458   16.923   33.836   15.591 19.62158 23.00995 
1 1 1   24    7   12 o   53.395   16.291   0.2758   0.1525   0.1334   0.2095   0.4363   0.2225   44.372   18.256   64.714   19.658 -20.34199 26.82760 
1 1 1   24    7   13 o   41.173   15.998   0.1467   0.1518   0.0410   0.1996   0.2916   0.2337   37.718   16.686   51.850   19.933 -14.13142 25.99529 
1 1 1   24    7   14 o   32.221   14.070   0.0430   0.1377   0.3841   0.1901  -0.3343   0.1999   56.139   18.325   25.545   12.683 30.59404 22.28548 
1 1 1   24    8    0 o  502.599   6.2779   20.328   0.5069   20.328   0.5069   20.328   0.5069  502.599   6.2779  502.599   6.2779 0.000000 0.000000 
1 1 1   24    8    1 o  183.083   5.6177   2.6958   0.1653   2.8619   0.2474   2.5619   0.2221  188.538   8.1652  178.401   7.7481 10.13733 11.25624 
1 1 1   24    8    2 o  309.895   4.9705   7.7226   0.2475   7.9604   0.3800   7.5473   0.3262  314.468   7.5197  306.261   6.6287 8.207184 10.02424 
1 1 1   24    8    3 o  333.837   5.1301   8.9634   0.2752   8.8738   0.4038   9.0411   0.3761  331.975   7.5699  335.143   6.9827 -3.168304 10.29865 
1 1 1   24    8    4 o  479.941   5.1825   18.530   0.3997   18.206   0.6074   18.777   0.5309  475.354   7.9512  482.922   6.8405 -7.568787 10.48878 
1 1 1   24    8    5 f  169.415   5.9230   2.3105   0.1613   2.5079   0.2352   2.1354   0.2215  176.342   8.2996  162.485   8.5129 13.85742 11.88914 
1 1 1   24    8    6 o  270.725   5.6548   5.9020   0.2460   5.7195   0.3446   6.0917   0.3513  266.204   8.0556  274.743   7.9573 -8.538818 11.32305 
1 1 1   24    8    7 o   86.193   9.6984   0.6095   0.1320   0.4043   0.1807   0.8442   0.1933   68.731   16.558  101.120   12.136 -32.38831 20.52927 
1 1 1   24    8    8 o  183.987   6.4612   2.7349   0.1910   2.6798   0.2814   2.7820   0.2602  181.256   9.6944  185.144   8.7458 -3.888123 13.05646 
1 1 1   24    8    9 o   49.160   14.888   0.2051   0.1277   0.3424   0.1942   0.1004   0.1696   62.475   18.220   42.821   16.832 19.65367 24.80474 
1 1 1   24    8   10 o   38.153   14.468   0.0960   0.1221  -0.1048   0.1707   0.3062   0.1746   31.687   14.578   58.376   17.347 -26.68852 22.65869 
1 1 1   24    8   11 o   54.287   14.667   0.2698   0.1310   0.2910   0.1749   0.2427   0.1976   55.746   17.521   52.212   18.639 3.533516 25.58113 
1 1 1   24    8   12 o   60.840   15.212   0.3555   0.1483   0.3244   0.2037   0.3908   0.2165   56.337   18.987   61.054   19.525 -4.716560 27.23513 
1 1 1   24    8   13 o   66.854   14.473   0.4374   0.1510   0.4228   0.2153   0.4517   0.2118   61.008   19.466   63.433   19.162 -2.425419 27.31478 
1 1 1   24    8   14 o   24.844   11.826  -0.0988   0.1296  -0.1904   0.1747   0.0134   0.1934   26.325   12.822   33.983   15.591 -7.657473 20.18605 
1 1 1   24    9    0 o  328.601   6.5956   8.6988   0.3480   8.6988   0.3480   8.6988   0.3480  328.601   6.5956  328.601   6.5956 0.000000 0.000000 
1 1 1   24    9    1 o  528.121   4.4321   22.426   0.3761   21.538   0.5264   23.353   0.5377  517.367   6.3312  538.744   6.2109 -21.37726 8.868954 
1 1 1   24    9    2 o  324.298   4.6917   8.4574   0.2445   8.7884   0.3492   8.1391   0.3425  330.448   6.5758  317.996   6.7017 12.45190 9.389069 
1 1 1   24    9    3 o  151.374   6.2080   1.8442   0.1510   1.8158   0.2116   1.8737   0.2156  149.818   8.8293  152.194   8.8518 -2.375565 12.50244 
1 1 1   24    9    4 o  120.709   6.6685   1.1769   0.1289   1.2021   0.1840   1.1527   0.1805  121.675   9.4839  119.126   9.5093 2.548950 13.43023 
1 1 1   24    9    5 o  191.276   6.1661   2.9467   0.1895   2.6621   0.2437   3.3818   0.3014  181.628   8.3512  204.620   9.1667 -22.99229 12.40046 
1 1 1   24    9    6 o  321.654   5.3513   8.3321   0.2766   8.5502   0.4038   8.1393   0.3796  325.436   7.7222  317.574   7.4389 7.861450 10.72239 
1 1 1   24    9    7 o  220.491   6.1083   3.9220   0.2164   4.0874   0.3555   3.8245   0.2728  224.375   9.8597  217.460   7.8070 6.915619 12.57631 
1 1 1   24    9    8 o  191.942   6.4946   2.9795   0.2003   2.8392   0.2766   3.1343   0.2906  186.758   9.2150  196.225   9.2146 -9.467560 13.03175 
1 1 1   24    9    9 o   48.222   14.324   0.1993   0.1191   0.0970   0.1718   0.2939   0.1652   42.577   16.877   57.866   16.786 -15.28895 23.80286 
1 1 1   24    9   10 o  109.799   8.4152   0.9980   0.1474   0.9836   0.2068   1.0128   0.2101  107.302   12.208  108.901   12.214 -1.598900 17.26871 
1 1 1   24    9   11 o   67.296   13.233   0.4071   0.1380   0.2526   0.1937   0.5666   0.1967   52.476   18.482   77.797   16.260 -25.32102 24.61689 
1 1 1   24    9   12 o   87.611   10.455   0.6713   0.1443   0.6253   0.1972   0.7243   0.2117   80.573   15.793   86.914   15.736 -6.340294 22.29411 
1 1 1   24    9   13 o   43.959   15.647   0.1897   0.1391   0.1841   0.2027   0.1947   0.1913   44.657   18.114   45.051   17.825 -0.3933182 25.41370 
1 1 1   24    9   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24   10    0 o  294.966   7.0910   7.0168   0.3357   7.0168   0.3357   7.0168   0.3357  294.966   7.0910  294.966   7.0910 0.000000 0.000000 
1 1 1   24   10    1 o  315.430   4.9694   8.0027   0.2519   7.9322   0.3573   8.0723   0.3552  313.869   7.0843  316.639   6.9797 -2.769775 9.945034 
1 1 1   24   10    2 o   93.222   8.2219   0.7058   0.1219   0.7831   0.1757   0.6340   0.1693   97.788   11.393   87.681   12.359 10.10683 16.80887 
1 1 1   24   10    3 o  262.491   4.8995   5.5429   0.2067   5.9308   0.2959   5.1733   0.2888  271.369   6.7844  253.420   7.0922 17.94878 9.814640 
1 1 1   24   10    4 o   76.819   9.4924   0.4838   0.1147   0.4236   0.1583   0.5503   0.1664   70.932   14.379   81.338   13.182 -10.40518 19.50677 
1 1 1   24   10    5 o  256.470   6.0577   5.2991   0.2497   5.4573   0.3673   5.1633   0.3404  259.889   8.7953  252.856   8.3765 7.032928 12.14592 
1 1 1   24   10    6 o  145.711   6.8995   1.7135   0.1616   1.7142   0.2423   1.7129   0.2168  144.962   10.472  145.126   9.3442 -0.1648254 14.03518 
1 1 1   24   10    7 o   39.939   14.247   0.1140   0.1154   0.1937   0.1678   0.0423   0.1591   50.109   17.229   38.504   15.881 11.60481 23.43206 
1 1 1   24   10    8 o   57.439   12.333   0.2822   0.1104   0.4114   0.1576   0.1576   0.1548   69.014   14.662   46.108   16.494 22.90611 22.06848 
1 1 1   24   10    9 o   49.377   14.353   0.2117   0.1207   0.1862   0.1718   0.2364   0.1695   48.714   17.383   52.670   17.312 -3.955872 24.53366 
1 1 1   24   10   10 o  101.370   9.0617   0.8583   0.1461   0.9831   0.2080   0.7368   0.2052  106.890   12.333   91.236   14.479 15.65357 19.01934 
1 1 1   24   10   11 o  158.224   7.7218   2.0775   0.1963   1.7826   0.2719   2.3988   0.2838  143.066   11.936  167.409   10.604 -24.34227 15.96609 
1 1 1   24   10   12 o   44.523   15.331   0.1836   0.1329   0.3981   0.1926  -0.0112   0.1835   62.067   18.157   35.114   15.738 26.95211 24.02817 
1 1 1   24   10   13 o   48.133   16.357   0.2437   0.1511  -0.0169   0.1991   0.5981   0.2322   34.665   15.872   71.768   19.586 -37.10331 25.20974 
1 1 1   24   11    0 o  183.819   7.6031   2.7364   0.2237   2.7364   0.2237   2.7364   0.2237  183.819   7.6031  183.819   7.6031 0.000000 0.000000 
1 1 1   24   11    1 o  309.427   4.7678   7.7016   0.2371   7.3328   0.3245   8.1239   0.3472  301.762   6.6919  317.611   6.8024 -15.84952 9.542211 
1 1 1   24   11    2 o  107.383   7.0745   0.9330   0.1214   1.0047   0.1732   0.8636   0.1702  111.118   9.7975  102.858   10.444 8.259605 14.32043 
1 1 1   24   11    3 o  138.407   6.3691   1.5429   0.1417   1.4161   0.1972   1.6780   0.2036  132.090   9.3518  143.913   8.8468 -11.82329 12.87331 
1 1 1   24   11    4 o  173.008   6.3994   2.4118   0.1779   2.5577   0.2650   2.2919   0.2401  177.648   9.3135  168.199   8.9150 9.448212 12.89256 
1 1 1   24   11    5 o   97.974   9.2455   0.7836   0.1438   0.3897   0.2132   1.1127   0.1949   67.625   18.891  116.676   10.507 -49.05096 21.61596 
1 1 1   24   11    6 o   52.271   12.715   0.2322   0.1058   0.1438   0.1476   0.3255   0.1517   44.940   16.103   61.665   15.361 -16.72518 22.25480 
1 1 1   24   11    7 o  163.603   6.0801   2.1626   0.1598   2.0884   0.2254   2.2377   0.2267  160.052   8.7990  165.759   8.5391 -5.706909 12.26127 
1 1 1   24   11    8 o  124.176   7.0343   1.2559   0.1398   1.0438   0.1954   1.4783   0.2001  112.044   10.995  134.087   9.3432 -22.04282 14.42831 
1 1 1   24   11    9 o  129.169   7.4648   1.3678   0.1543   1.5166   0.2205   1.2249   0.2160  134.881   10.248  120.682   11.268 14.19931 15.23124 
1 1 1   24   11   10 f   85.185   11.089   0.6224   0.1482   0.7211   0.2101   0.5248   0.2091   89.516   15.148   74.665   17.695 14.85064 23.29287 
1 1 1   24   11   11 o   80.001   11.491   0.5618   0.1435   0.7009   0.2081   0.4357   0.1981   86.757   15.492   66.359   18.086 20.39744 23.81376 
1 1 1   24   11   12 o   24.650   11.688  -0.1174   0.1243  -0.1818   0.1727  -0.0483   0.1789   27.893   13.378   33.046   15.098 -5.152454 20.17209 
1 1 1   24   11   13 o   58.336   21.367   0.4552   0.2618   0.5096   0.3614   0.3951   0.3796   57.333   23.818   52.842   23.210 4.491108 33.25647 
1 1 1   24   12    0 o   68.457   16.073   0.4375   0.1536   0.4375   0.1536   0.4375   0.1536   68.457   16.073   68.457   16.073 0.000000 0.000000 
1 1 1   24   12    1 o  303.000   4.8743   7.3869   0.2373   7.3754   0.3357   7.3984   0.3356  302.555   6.9037  303.028   6.8925 -0.4730530 9.755355 
1 1 1   24   12    2 o   96.482   8.0148   0.7560   0.1231   0.8409   0.1841   0.6872   0.1657  101.251   11.517   91.403   11.537 9.848236 16.30150 
1 1 1   24   12    3 o  149.064   6.1852   1.7901   0.1482   1.8207   0.2145   1.7622   0.2049  149.854   8.9497  147.454   8.6841 2.400162 12.47035 
1 1 1   24   12    4 o  258.982   5.8483   5.4042   0.2434   5.6268   0.3651   5.2261   0.3265  263.835   8.6117  254.373   7.9880 9.461777 11.74605 
1 1 1   24   12    5 o   27.813   12.156  -0.0207   0.1030  -0.0468   0.1421   0.0081   0.1495   31.613   14.028   35.526   15.072 -3.913851 20.58970 
1 1 1   24   12    6 o  144.627   6.2626   1.6894   0.1456   1.7320   0.2061   1.6470   0.2055  145.810   8.8397  142.125   9.0462 3.685272 12.64809 
1 1 1   24   12    7 o   85.629   9.2958   0.6050   0.1259   0.6570   0.1856   0.5607   0.1712   88.067   13.549   81.204   13.604 6.862999 19.20041 
1 1 1   24   12    8 o   80.770   10.041   0.5449   0.1275   0.7577   0.1825   0.3416   0.1783   94.653   12.285   61.942   17.265 32.71035 21.18937 
1 1 1   24   12    9 o   40.413   14.405   0.1265   0.1180   0.0906   0.1631   0.1658   0.1709   40.827   16.357   46.583   17.230 -5.755608 23.75725 
1 1 1   24   12   10 o   44.080   15.855   0.1596   0.1432   0.2545   0.2035   0.0664   0.2017   53.252   18.924   41.596   17.569 11.65588 25.82203 
1 1 1   24   12   11 o   59.264   15.145   0.3317   0.1448   0.3485   0.1936   0.3104   0.2180   59.205   18.405   56.093   19.620 3.112373 26.90152 
1 1 1   24   12   12 o   72.538   13.419   0.4935   0.1507   0.3848   0.1956   0.6520   0.2362   60.002   18.475   78.231   18.980 -18.22880 26.48709 
1 1 1   24   13    0 o   52.615   19.278   0.3019   0.1505   0.3019   0.1505   0.3019   0.1505   52.615   19.278   52.615   19.278 0.000000 0.000000 
1 1 1   24   13    1 o  245.609   4.9822   4.8553   0.1966   5.0550   0.2868   4.6780   0.2702  250.388   7.1274  240.885   6.9789 9.502579 9.975195 
1 1 1   24   13    2 o  277.725   5.1153   6.2094   0.2283   6.3817   0.3541   6.0869   0.2987  281.186   7.8365  274.773   6.7637 6.413116 10.35172 
1 1 1   24   13    3 o  288.725   5.0661   6.7124   0.2351   6.7361   0.3404   6.6908   0.3250  288.897   7.3323  287.976   7.0222 0.9211731 10.15255 
1 1 1   24   13    4 o  141.570   6.4166   1.6169   0.1460   1.4907   0.2065   1.7430   0.2064  135.272   9.5594  146.469   8.8109 -11.19623 13.00056 
1 1 1   24   13    5 o   90.320   8.1641   0.6661   0.1172   0.6105   0.1657   0.7218   0.1658   85.521   12.419   93.409   11.276 -7.887787 16.77481 
1 1 1   24   13    6 o   59.059   12.753   0.2980   0.1175   0.3678   0.1602   0.2167   0.1728   65.172   15.519   51.973   17.492 13.19837 23.38332 
1 1 1   24   13    7 o  143.858   7.0801   1.6804   0.1637   1.9742   0.2396   1.4235   0.2241  154.944   9.6729  131.115   10.729 23.82866 14.44575 
1 1 1   24   13    8 o   73.321   10.765   0.4546   0.1231   0.5595   0.1764   0.3552   0.1718   80.170   14.213   62.894   16.710 17.27596 21.93737 
1 1 1   24   13    9 o   78.884   11.788   0.5358   0.1449   0.5945   0.2072   0.4797   0.2026   80.801   16.515   71.846   17.669 8.954887 24.18546 
1 1 1   24   13   10 o   98.208   10.120   0.8206   0.1574   0.9362   0.2188   0.6967   0.2266  102.792   13.581   86.285   16.950 16.50748 21.71931 
1 1 1   24   13   11 o   51.160   15.864   0.2489   0.1440   0.1899   0.1980   0.3151   0.2097   47.387   18.312   56.152   19.262 -8.765408 26.57777 
1 1 1   24   13   12 o   42.166   16.001   0.1614   0.1494   0.1511   0.2039   0.1733   0.2194   43.301   17.931   44.978   18.610 -1.677223 25.84294 
1 1 1   24   14    0 o   99.258   11.580   0.8323   0.1781   0.8323   0.1781   0.8323   0.1781   99.258   11.580   99.258   11.580 0.000000 0.000000 
1 1 1   24   14    1 o  230.944   5.7921   4.2975   0.2150   4.2644   0.3284   4.3222   0.2843  229.619   8.8995  231.369   7.6476 -1.749374 11.73401 
1 1 1   24   14    2 o  178.384   5.8429   2.5646   0.1675   2.6277   0.2459   2.5100   0.2288  180.259   8.4893  176.229   8.0776 4.030167 11.71820 
1 1 1   24   14    3 o  209.786   5.7153   3.5479   0.1927   3.4865   0.2744   3.6076   0.2707  207.597   8.2239  211.215   7.9741 -3.618301 11.45505 
1 1 1   24   14    4 o   45.741   13.134   0.1756   0.1016   0.2136   0.1460   0.1400   0.1416   50.943   16.004   44.157   15.775 6.785374 22.47141 
1 1 1   24   14    5 o  116.496   6.8669   1.1018   0.1280   1.0129   0.1800   1.1927   0.1820  110.976   10.207  120.685   9.4614 -9.708565 13.91769 
1 1 1   24   14    6 o  215.037   6.7427   3.7472   0.2330   3.8060   0.3428   3.6967   0.3177  215.666   9.8916  212.776   9.2900 2.890564 13.57011 
1 1 1   24   14    7 o   98.966   8.2603   0.8053   0.1302   0.6133   0.1802   1.0151   0.1883   84.504   13.739  110.369   10.752 -25.86459 17.44590 
1 1 1   24   14    8 o  151.607   7.4230   1.8791   0.1808   1.8142   0.2599   1.9401   0.2518  147.055   11.079  152.507   10.336 -5.451645 15.15168 
1 1 1   24   14    9 o   61.839   13.816   0.3420   0.1338   0.4157   0.1878   0.2658   0.1908   66.765   17.348   54.394   18.376 12.37077 25.27163 
1 1 1   24   14   10 o   35.306   14.190   0.0681   0.1232   0.0283   0.1678   0.1145   0.1814   36.734   15.785   42.714   17.202 -5.980145 23.34664 
1 1 1   24   14   11 o   85.409   10.847   0.6399   0.1455   0.5957   0.2021   0.6875   0.2097   78.207   16.592   84.690   15.996 -6.482864 23.04724 
1 1 1   24   15    0 o  231.163   8.7013   4.3491   0.3222   4.3491   0.3222   4.3491   0.3222  231.163   8.7013  231.163   8.7013 0.000000 0.000000 
1 1 1   24   15    1 o  154.416   6.1422   1.9233   0.1524   2.0204   0.2126   1.8206   0.2186  157.780   8.4149  149.616   9.1373 8.163422 12.42180 
1 1 1   24   15    2 o  218.412   5.5884   3.8462   0.1961   3.7532   0.2648   3.9591   0.2919  215.434   7.6492  221.157   8.2145 -5.722961 11.22445 
1 1 1   24   15    3 o  189.653   5.5271   2.9010   0.1684   2.8021   0.2297   3.0160   0.2478  186.066   7.6819  192.981   7.9899 -6.914780 11.08380 
1 1 1   24   15    4 o  143.424   6.2926   1.6623   0.1450   1.6688   0.2021   1.6554   0.2082  143.047   8.8361  142.390   9.1485 0.6566925 12.71896 
1 1 1   24   15    5 o  123.192   7.0415   1.2339   0.1388   1.5359   0.1911   0.8962   0.2021  137.079   8.7183  103.549   12.388 33.53071 15.14860 
1 1 1   24   15    6 o   62.028   12.698   0.3307   0.1223   0.4090   0.1598   0.2201   0.1900   68.482   14.944   52.467   18.317 16.01519 23.63997 
1 1 1   24   15    7 o   85.294   9.6660   0.6066   0.1301   0.5681   0.1708   0.6599   0.2011   81.120   13.579   86.987   14.920 -5.867393 20.17379 
1 1 1   24   15    8 o  153.850   7.9751   1.9481   0.1965   2.1920   0.2642   1.6459   0.2940  162.026   10.198  138.419   13.384 23.60703 16.82631 
1 1 1   24   15    9 o   36.836   14.434   0.0828   0.1244   0.2653   0.1790  -0.0873   0.1729   54.065   17.792   32.213   14.764 21.85193 23.12001 
1 1 1   24   15   10 o   41.468   14.747   0.1433   0.1236   0.2410   0.1770   0.0503   0.1726   51.191   17.693   38.163   16.193 13.02864 23.98439 
1 1 1   24   15   11 o   53.365   24.960   0.1247   0.5330   0.1247   0.5330   0.0000   0.0000   53.365   24.960  ?   ?  0.000000 24.96020 
1 1 1   24   16    0 o   88.117   11.113   0.6634   0.1506   0.6634   0.1506   0.6634   0.1506   88.117   11.113   88.117   11.113 0.000000 0.000000 
1 1 1   24   16    1 o   92.785   7.9897   0.7023   0.1180   0.8269   0.1741   0.5965   0.1604  100.113   11.003   84.572   12.152 15.54054 16.39302 
1 1 1   24   16    2 o   60.760   10.012   0.3082   0.0944   0.3413   0.1338   0.2755   0.1331   63.251   13.571   56.691   14.537 6.559566 19.88686 
1 1 1   24   16    3 f   84.785   8.8570   0.5904   0.1189   0.4768   0.1643   0.7153   0.1723   74.782   14.192   92.691   11.835 -17.90939 18.47874 
1 1 1   24   16    4 o  201.958   5.8385   3.2964   0.1895   3.3981   0.2609   3.1830   0.2756  204.544   7.9384  197.758   8.6727 6.785355 11.75726 
1 1 1   24   16    5 o   97.179   9.4315   0.7794   0.1454   0.8030   0.1941   0.7493   0.2195   97.645   12.672   93.372   15.150 4.273094 19.75037 
1 1 1   24   16    6 o  160.519   7.2973   2.0976   0.1882   2.1819   0.2464   1.9793   0.2917  162.739   9.4622  153.872   11.890 8.866852 15.19569 
1 1 1   24   16    7 o  182.233   7.2951   2.7108   0.2136   2.5055   0.2666   3.0794   0.3572  173.978   9.5709  191.605   11.657 -17.62646 15.08280 
1 1 1   24   16    8 o   89.715   9.7681   0.6757   0.1386   0.7418   0.1913   0.6029   0.2009   92.471   13.256   81.953   15.827 10.51817 20.64455 
1 1 1   24   16    9 o   57.499   14.692   0.3012   0.1363   0.2111   0.1975   0.3829   0.1882   50.255   18.537   63.638   17.739 -13.38305 25.65754 
1 1 1   24   16   10 o   59.518   13.755   0.3265   0.1289   0.4079   0.1803   0.2413   0.1844   64.712   17.087   50.893   18.023 13.81946 24.83563 
1 1 1   24   17    0 o   40.916   18.674   0.2057   0.1335   0.2057   0.1335   0.2057   0.1335   40.916   18.674   40.916   18.674 0.000000 0.000000 
1 1 1   24   17    1 o   64.776   10.242   0.3504   0.1031   0.3584   0.1465   0.3425   0.1451   64.577   14.472   63.088   14.599 1.488773 20.55645 
1 1 1   24   17    2 o  124.106   5.9853   1.2446   0.1194   1.3095   0.1702   1.1818   0.1675  126.681   8.4060  120.246   8.7280 6.435402 12.11769 
1 1 1   24   17    3 o  132.215   6.4298   1.4147   0.1366   1.4321   0.1852   1.3940   0.2023  132.341   8.7582  130.295   9.7330 2.046219 13.09343 
1 1 1   24   17    4 o  159.191   6.0754   2.0512   0.1554   2.0841   0.2201   2.0184   0.2195  159.658   8.6093  157.074   8.7315 2.584503 12.26208 
1 1 1   24   17    5 o  139.041   7.3047   1.5766   0.1626   1.7659   0.2236   1.3638   0.2370  146.426   9.5539  127.815   11.669 18.61094 15.08144 
1 1 1   24   17    6 o  122.993   8.5174   1.2447   0.1673   1.1893   0.2261   1.3117   0.2488  118.854   12.002  124.589   12.598 -5.735199 17.39930 
1 1 1   24   17    7 o  108.503   9.3122   0.9782   0.1608   1.1007   0.2196   0.8365   0.2361  113.864   12.190   97.439   15.606 16.42484 19.80259 
1 1 1   24   17    8 o   58.195   15.022   0.3056   0.1414   0.1729   0.1997   0.4393   0.2004   48.327   18.460   68.656   17.958 -20.32903 25.75403 
1 1 1   24   17    9 o   48.632   15.870   0.2127   0.1426   0.1003   0.1987   0.3320   0.2046   43.090   17.759   58.850   18.999 -15.76018 26.00702 
1 1 1   24   18    0 o   33.884   17.950   0.1447   0.1312   0.1447   0.1312   0.1447   0.1312   33.884   17.950   33.884   17.950 0.000000 0.000000 
1 1 1   24   18    1 o  141.080   6.1640   1.6098   0.1397   1.5301   0.1871   1.7105   0.2102  136.870   8.5492  144.592   9.0914 -7.722717 12.47965 
1 1 1   24   18    2 o  146.597   7.1042   1.7428   0.1674   1.8466   0.2385   1.6420   0.2349  149.928   9.9539  141.189   10.429 8.738831 14.41691 
1 1 1   24   18    3 o   50.908   11.768   0.2221   0.0943   0.2561   0.1290   0.1830   0.1384   54.375   14.495   47.374   15.645 7.000301 21.32734 
1 1 1   24   18    4 o  171.900   6.4737   2.3962   0.1788   2.3780   0.2447   2.4172   0.2620  170.303   8.9730  171.480   9.5451 -1.176575 13.10050 
1 1 1   24   18    5 o  143.400   6.9563   1.6721   0.1603   1.7973   0.2150   1.5155   0.2405  147.788   9.0980  134.832   11.202 12.95576 14.43112 
1 1 1   24   18    6 o  124.074   7.8147   1.2628   0.1550   1.4648   0.2323   1.1007   0.2081  132.371   11.021  114.439   11.472 17.93211 15.90825 
1 1 1   24   18    7 o   38.049   14.526   0.0943   0.1236   0.2715   0.1763  -0.0768   0.1732   55.270   17.615   33.023   14.998 22.24716 23.13556 
1 1 1   24   18    8 o   69.164   12.311   0.4180   0.1318   0.4970   0.1920   0.3477   0.1812   73.395   16.663   61.052   17.544 12.34288 24.19574 
1 1 1   24   18    9 o   71.005   32.494   0.5831   0.8330   0.5831   0.8330   0.0000   0.0000   71.005   32.494  ?   ?  0.000000 32.49368 
1 1 1   24   19    0 o  175.667   7.8492   2.5338   0.2206   2.5338   0.2206   2.5338   0.2206  175.667   7.8492  175.667   7.8492 0.000000 0.000000 
1 1 1   24   19    1 o  155.053   6.2542   1.9464   0.1558   1.9545   0.2285   1.9393   0.2131  154.426   9.2486  154.011   8.6456 0.4142303 12.66030 
1 1 1   24   19    2 o  149.305   5.7894   1.8033   0.1389   1.5882   0.1897   2.0521   0.2040  139.329   8.5115  158.588   8.0315 -19.25941 11.70260 
1 1 1   24   19    3 o  118.195   7.0763   1.1385   0.1338   1.2305   0.1863   1.0406   0.1922  122.203   9.5654  111.920   10.821 10.28322 14.44286 
1 1 1   24   19    4 o   97.592   8.0656   0.7820   0.1254   0.7907   0.1657   0.7703   0.1916   97.338   10.777   95.338   12.834 2.000366 16.75853 
1 1 1   24   19    5 o   90.924   8.6419   0.6828   0.1248   0.6558   0.1747   0.7108   0.1782   87.721   12.766   91.515   12.441 -3.794243 17.82566 
1 1 1   24   19    6 f   34.812   13.424   0.0728   0.1062   0.1147   0.1508   0.0314   0.1497   41.859   16.029   36.141   15.194 5.718113 22.08617 
1 1 1   24   19    7 f   40.381   14.086   0.1300   0.1123   0.1723   0.1610   0.0900   0.1568   46.516   16.801   40.223   16.065 6.292740 23.24549 
1 1 1   24   19    8 o   66.425   29.510   0.3286   0.6306   0.3286   0.6306   0.0000   0.0000   66.425   29.510  ?   ?  0.000000 29.50977 
1 1 1   24   20    0 o  152.072   7.7417   1.9046   0.1881   1.9046   0.1881   1.9046   0.1881  152.072   7.7417  152.072   7.7417 0.000000 0.000000 
1 1 1   24   20    1 f   59.194   8.8423   0.2920   0.0815   0.1825   0.1147   0.4040   0.1160   46.476   14.112   69.332   10.757 -22.85598 17.74397 
1 1 1   24   20    2 o   94.025   6.9338   0.7214   0.1040   0.8346   0.1484   0.6121   0.1458  100.598   9.2877   85.589   10.846 15.00870 14.27889 
1 1 1   24   20    3 o  112.911   6.7988   1.0386   0.1228   1.0542   0.1727   1.0227   0.1746  112.995   9.6032  111.200   9.8724 1.795631 13.77260 
1 1 1   24   20    4 o  179.047   6.3298   2.6010   0.1821   2.6874   0.2571   2.5140   0.2581  181.167   8.8303  174.851   9.2165 6.315811 12.76392 
1 1 1   24   20    5 o  125.607   6.9164   1.2881   0.1391   1.2775   0.2007   1.2980   0.1929  123.956   10.163  125.152   9.6669 -1.195999 14.02627 
1 1 1   24   20    6 o   78.812   9.5129   0.5205   0.1180   0.5638   0.1686   0.4789   0.1653   80.493   13.514   73.651   14.484 6.842171 19.80943 
1 1 1   24   20    7 o   68.421   29.541   0.3696   0.5931   0.3696   0.5931   0.0000   0.0000   68.421   29.541  ?   ?  0.000000 29.54056 
1 1 1   24   21    0 o  121.927   9.2648   1.2468   0.1791   1.2468   0.1791   1.2468   0.1791  121.927   9.2648  121.927   9.2648 0.000000 0.000000 
1 1 1   24   21    1 o   65.622   10.117   0.3613   0.1033   0.3269   0.1295   0.4213   0.1712   61.486   13.475   69.324   15.726 -7.838135 20.70940 
1 1 1   24   21    2 o   39.342   11.209   0.1312   0.0743   0.1197   0.1141   0.1396   0.0979   40.011   14.177   41.156   13.126 -1.144726 19.32019 
1 1 1   24   21    3 o   53.389   11.185   0.2441   0.0929   0.2871   0.1454   0.2145   0.1207   57.171   15.455   49.801   14.321 7.369934 21.07057 
1 1 1   24   21    4 o   69.275   11.377   0.4082   0.1223   0.2579   0.1859   0.5227   0.1623   54.845   18.134   77.835   13.461 -22.98986 22.58407 
1 1 1   24   21    5 f   95.149   8.6392   0.7499   0.1307   0.6424   0.1893   0.8477   0.1806   85.841   14.220  100.140   11.425 -14.29846 18.24128 
1 1 1   24   21    6 o   85.811   31.935   0.8522   0.5888   0.8522   0.5888   0.0000   0.0000   85.811   31.935  ?   ?  0.000000 31.93479 
1 1 1   24   22    0 f   28.032   18.818  -0.0325   0.2390  -0.0325   0.2390  -0.0325   0.2390   28.032   18.818   28.032   18.818 0.000000 0.000000 
1 1 1   24   22    1 o  108.332   7.4865   0.9599   0.1295   1.0630   0.1776   0.8427   0.1894  113.321   9.8486  100.064   12.017 13.25768 15.53745 
1 1 1   24   22    2 o   68.331   11.316   0.3963   0.1199   0.4409   0.1646   0.3460   0.1750   70.952   14.913   62.343   16.999 8.609219 22.61353 
1 1 1   24   22    3 o   77.258   7.3304   0.4907   0.0899   0.4758   0.1314   0.5039   0.1234   74.937   11.255   77.514   10.147 -2.576729 15.15388 
1 1 1   24   22    4 o   70.824   22.817   0.4740   0.2952   0.5884   0.4876   0.4077   0.3710   77.737   29.034   67.874   25.331 9.862762 38.53108 
1 1 1   24   23    0 o   73.378   39.194   1.1691   0.6303   1.1691   0.6303   1.1691   0.6303   73.378   39.194   73.378   39.194 0.000000 0.000000 
1 1 1   24   23    1 f   71.529   32.320   0.0923   0.7921   0.0923   0.7921   0.0000   0.0000   71.529   32.320  ?   ?  0.000000 32.31987 
1 1 1   25    1    0 o  526.815   5.8731   22.318   0.4971   22.318   0.4971   22.318   0.4971  526.815   5.8731  526.815   5.8731 0.000000 0.000000 
1 1 1   25    1    1 o  574.716   4.2814   26.547   0.3954   26.219   0.5697   26.853   0.5493  571.055   6.2081  577.931   5.9142 -6.876465 8.574250 
1 1 1   25    1    2 o  579.484   4.5346   26.991   0.4223   26.888   0.5840   27.104   0.6113  578.283   6.2841  580.577   6.5523 -2.294067 9.078680 
1 1 1   25    1    3 o  1048.77   4.6485   88.414   0.7834   88.303   1.1088   88.524   1.1071  1047.89   6.5845  1049.20   6.5663 -1.316040 9.299008 
1 1 1   25    1    4 f  310.349   4.7765   7.7429   0.2382   7.8588   0.3348   7.6240   0.3391  312.589   6.6642  307.874   6.8532 4.714569 9.559222 
1 1 1   25    1    5 o  174.793   5.4201   2.4568   0.1522   2.1988   0.2100   2.7425   0.2210  165.286   7.9074  184.611   7.4494 -19.32515 10.86370 
1 1 1   25    1    6 o  284.428   4.9784   6.5058   0.2276   6.6268   0.3211   6.3838   0.3225  286.942   6.9633  281.621   7.1268 5.321075 9.963841 
1 1 1   25    1    7 o  242.103   5.4650   4.7163   0.2126   4.5421   0.2930   4.9103   0.3091  237.423   7.6783  246.848   7.7914 -9.425247 10.93900 
1 1 1   25    1    8 o   40.615   14.789   0.1104   0.1251   0.1832   0.1731   0.0306   0.1811   49.977   17.482   40.333   16.816 9.643520 24.25712 
1 1 1   25    1    9 o  105.475   8.5292   0.9063   0.1433   1.0527   0.2056   0.7677   0.1999  113.151   11.465   96.023   13.315 17.12900 17.57060 
1 1 1   25    1   10 o   53.837   14.950   0.2484   0.1339   0.4168   0.1931   0.0924   0.1859   69.089   17.404   43.885   17.505 25.20452 24.68454 
1 1 1   25    1   11 f  111.341   8.5590   1.0206   0.1520   0.9245   0.2181   1.1113   0.2119  104.166   13.335  115.089   11.615 -10.92218 17.68397 
1 1 1   25    1   12 o  113.074   8.6452   1.0668   0.1559   0.9496   0.2129   1.2023   0.2289  104.268   12.989  117.962   12.254 -13.69356 17.85693 
1 1 1   25    1   13 o   33.171   13.826   0.0503   0.1224   0.2578   0.1714  -0.1654   0.1748   50.985   17.419   28.644   13.662 22.34072 22.13750 
1 1 1   25    1   14 o   76.144   11.980   0.5455   0.1417   0.5110   0.1975   0.5822   0.2036   67.449   17.916   72.663   17.618 -5.213402 25.12708 
1 1 1   25    1   15 o   33.556   14.200   0.0876   0.1321   0.0720   0.1838   0.1043   0.1902   34.965   15.703   36.613   16.239 -1.648388 22.58943 
1 1 1   25    2    0 o  293.932   6.3863   6.9557   0.3013   6.9557   0.3013   6.9557   0.3013  293.932   6.3863  293.932   6.3863 0.000000 0.000000 
1 1 1   25    2    1 o  821.559   4.2939   54.250   0.5669   55.013   0.8081   53.512   0.7954  827.176   6.0795  815.813   6.0674 11.36328 8.589138 
1 1 1   25    2    2 f  143.721   5.9650   1.6608   0.1378   1.7587   0.1965   1.5662   0.1932  147.615   8.3172  139.245   8.6777 8.369476 12.01990 
1 1 1   25    2    3 o   81.874   8.4933   0.5452   0.1101   0.5265   0.1586   0.5626   0.1530   79.821   12.798   82.726   11.848 -2.905144 17.44009 
1 1 1   25    2    4 o  191.082   5.1820   2.9356   0.1591   3.0819   0.2246   2.7884   0.2254  195.725   7.1417  186.159   7.5360 9.565933 10.38245 
1 1 1   25    2    5 o  180.696   6.0409   2.6263   0.1754   2.3518   0.2407   2.9372   0.2562  170.661   8.8069  190.998   8.3457 -20.33734 12.13315 
1 1 1   25    2    6 o   42.583   14.339   0.1371   0.1162  -0.0688   0.1595   0.3697   0.1695   32.907   14.715   66.193   16.091 -33.28556 21.80466 
1 1 1   25    2    7 o  172.010   6.0906   2.3821   0.1684   2.2318   0.2294   2.5574   0.2478  166.111   8.6235  178.049   8.6622 -11.93826 12.22284 
1 1 1   25    2    8 o   88.210   10.027   0.6379   0.1396   0.6836   0.1978   0.5926   0.1971   90.538   14.047   83.912   15.177 6.626831 20.67965 
1 1 1   25    2    9 o  105.724   8.6148   0.9114   0.1451   0.5752   0.2071   1.2353   0.2033   82.060   16.283  122.825   10.397 -40.76433 19.31914 
1 1 1   25    2   10 o  137.829   7.1492   1.5440   0.1578   1.8435   0.2310   1.2819   0.2161  149.968   9.6360  124.580   10.903 25.38814 14.55109 
1 1 1   25    2   11 o  139.198   7.2755   1.5847   0.1622   1.6157   0.2239   1.5505   0.2353  139.455   10.057  136.238   10.837 3.216736 14.78394 
1 1 1   25    2   12 o   92.921   10.076   0.7350   0.1480   0.7642   0.2042   0.7026   0.2149   92.351   14.215   87.400   15.889 4.950523 21.31976 
1 1 1   25    2   13 o  145.282   8.4167   1.7941   0.1957   1.9422   0.2774   1.6476   0.2760  147.369   11.814  134.338   12.944 13.03053 17.52512 
1 1 1   25    2   14 o   46.599   15.565   0.2288   0.1368   0.3676   0.1900   0.0793   0.1972   56.078   18.324   38.044   16.719 18.03337 24.80516 
1 1 1   25    2   15 o   49.031   16.180   0.2939   0.1480   0.3752   0.1982   0.1914   0.2226   51.659   18.643   40.616   17.807 11.04232 25.78103 
1 1 1   25    3    0 o  420.882   6.1662   14.251   0.4168   14.251   0.4168   14.251   0.4168  420.882   6.1662  420.882   6.1662 0.000000 0.000000 
1 1 1   25    3    1 o  555.277   4.2735   24.783   0.3813   24.401   0.5376   25.170   0.5410  550.883   6.0728  559.494   6.0171 -8.611328 8.548907 
1 1 1   25    3    2 o  451.576   4.3337   16.391   0.3145   16.229   0.4448   16.553   0.4447  449.250   6.1617  453.714   6.0988 -4.464081 8.669608 
1 1 1   25    3    3 o  580.813   4.6928   27.119   0.4380   27.440   0.6052   26.766   0.6347  584.112   6.4475  576.852   6.8472 7.260193 9.404990 
1 1 1   25    3    4 o  326.408   5.0859   8.5666   0.2668   8.3264   0.3727   8.8190   0.3820  321.687   7.2094  331.068   7.1808 -9.380707 10.17540 
1 1 1   25    3    5 o  258.721   5.1786   5.3831   0.2153   5.4366   0.3015   5.3275   0.3076  259.894   7.2181  257.258   7.4410 2.635895 10.36673 
1 1 1   25    3    6 o  260.747   5.0527   5.4690   0.2117   5.3536   0.2952   5.5913   0.3039  257.838   7.1235  263.496   7.1761 -5.658508 10.11141 
1 1 1   25    3    7 o  275.856   5.6554   6.1261   0.2507   6.2748   0.3450   5.9598   0.3649  278.956   7.6970  271.778   8.3547 7.177551 11.35976 
1 1 1   25    3    8 o   42.092   14.870   0.1274   0.1254   0.0156   0.1820   0.2285   0.1731   39.505   16.688   53.514   17.490 -14.00907 24.17411 
1 1 1   25    3    9 o  217.357   6.1861   3.8141   0.2161   3.7645   0.3120   3.8599   0.2995  215.363   9.0158  218.187   8.5421 -2.823761 12.41980 
1 1 1   25    3   10 o  106.469   8.2220   0.9281   0.1396   0.6109   0.1909   1.2922   0.2046   84.397   14.606  125.144   10.263 -40.74689 17.85146 
1 1 1   25    3   11 o   89.172   9.3540   0.6634   0.1320   0.6374   0.1892   0.6882   0.1844   85.367   14.294   89.251   13.261 -3.884727 19.49787 
1 1 1   25    3   12 o   45.067   15.214   0.1794   0.1308   0.1023   0.1773   0.2714   0.1936   41.526   16.906   53.743   18.504 -12.21761 25.06412 
1 1 1   25    3   13 o   74.208   13.117   0.5135   0.1507   0.6191   0.2162   0.4137   0.2102   77.355   17.768   61.530   19.182 15.82533 26.14631 
1 1 1   25    3   14 f   38.148   15.297   0.1254   0.1428   0.2519   0.2044   0.0049   0.1995   47.329   18.516   34.986   15.969 12.34210 24.45105 
1 1 1   25    3   15 o   34.009   14.668   0.0956   0.1459  -0.0081   0.1921   0.2368   0.2242   31.692   14.875   42.001   18.148 -10.30849 23.46569 
1 1 1   25    4    0 o  475.226   6.8304   18.172   0.5214   18.172   0.5214   18.172   0.5214  475.226   6.8304  475.226   6.8304 0.000000 0.000000 
1 1 1   25    4    1 o  598.975   4.6695   28.840   0.4495   29.210   0.6566   28.514   0.6165  602.646   6.7800  595.454   6.4433 7.191833 9.353300 
1 1 1   25    4    2 o  582.703   4.7094   27.296   0.4410   27.094   0.6048   27.525   0.6444  580.411   6.4841  584.980   6.8550 -4.569641 9.435822 
1 1 1   25    4    3 o  401.260   4.9970   12.945   0.3222   13.245   0.4592   12.654   0.4523  405.755   7.0420  396.593   7.0966 9.162628 9.997549 
1 1 1   25    4    4 o  178.248   6.3448   2.5560   0.1817   2.6116   0.2607   2.5035   0.2535  179.835   9.0514  176.072   8.9878 3.762711 12.75570 
1 1 1   25    4    5 o  269.527   5.2256   5.8430   0.2263   5.7326   0.3172   5.9576   0.3230  266.828   7.3978  272.015   7.3902 -5.187012 10.45673 
1 1 1   25    4    6 o   91.258   8.7658   0.6778   0.1270   0.7632   0.1795   0.5924   0.1796   96.417   11.835   84.416   13.710 12.00125 18.11148 
1 1 1   25    4    7 o   97.689   9.0447   0.7775   0.1404   0.7262   0.2076   0.8208   0.1906   93.396   14.283   99.864   12.124 -6.467804 18.73495 
1 1 1   25    4    8 o  114.822   7.6670   1.0699   0.1407   0.7393   0.1984   1.4038   0.1994   94.210   13.492  131.278   9.5171 -37.06761 16.51098 
1 1 1   25    4    9 o  154.735   7.2600   1.9380   0.1805   1.8388   0.2555   2.0369   0.2551  149.722   10.689  157.782   10.115 -8.060120 14.71610 
1 1 1   25    4   10 o  144.346   7.6257   1.7002   0.1763   1.6564   0.2620   1.7364   0.2382  141.037   11.665  144.980   10.292 -3.943024 15.55618 
1 1 1   25    4   11 o   90.360   10.288   0.6887   0.1467   0.5919   0.2109   0.7796   0.2043   80.628   16.820   94.496   13.866 -13.86736 21.79865 
1 1 1   25    4   12 o   32.750   13.807   0.0341   0.1242   0.0459   0.1731   0.0216   0.1783   37.740   16.120   36.901   16.064 0.8391838 22.75767 
1 1 1   25    4   13 o   35.704   14.601   0.0809   0.1330   0.0261   0.1803   0.1463   0.1971   35.963   15.887   43.067   17.710 -7.104084 23.79186 
1 1 1   25    4   14 o   30.930   13.914   0.0018   0.1450  -0.2199   0.1930   0.2887   0.2195   27.599   13.451   49.131   19.199 -21.53195 23.44203 
1 1 1   25    4   15 o   42.443   20.819   0.3568   0.4850   0.0449   0.8167   0.5268   0.6028   40.204   20.568   43.698   21.750 -3.494030 29.93509 
1 1 1   25    5    0 o  677.880   7.2356   36.975   0.7880   36.975   0.7880   36.975   0.7880  677.880   7.2356  677.880   7.2356 0.000000 0.000000 
1 1 1   25    5    1 o  583.982   4.9887   27.418   0.4682   26.950   0.6842   27.831   0.6420  578.764   7.3561  588.212   6.7919 -9.448059 10.01213 
1 1 1   25    5    2 o  408.922   5.2026   13.445   0.3419   13.052   0.4635   13.914   0.5064  402.775   7.1603  415.833   7.5776 -13.05798 10.42547 
1 1 1   25    5    3 o  328.543   5.5954   8.6809   0.2954   8.4529   0.4556   8.8463   0.3881  323.986   8.7504  331.553   7.2834 -7.567780 11.38494 
1 1 1   25    5    4 o  344.172   5.2136   9.5267   0.2884   9.2454   0.4344   9.7484   0.3856  338.836   7.9773  348.029   6.8940 -9.193207 10.54344 
1 1 1   25    5    5 o  215.164   5.6027   3.7249   0.1937   3.4278   0.2901   3.9639   0.2602  206.203   8.7557  221.855   7.2993 -15.65184 11.39921 
1 1 1   25    5    6 o  160.161   6.5370   2.0661   0.1682   1.9787   0.2543   2.1341   0.2244  156.141   10.190  162.404   8.6290 -6.262894 13.35252 
1 1 1   25    5    7 o  260.849   5.4720   5.4796   0.2294   5.3473   0.3371   5.5937   0.3130  257.323   8.1513  263.302   7.3981 -5.979401 11.00799 
1 1 1   25    5    8 o  158.993   6.2913   2.0397   0.1607   2.1242   0.2251   1.9518   0.2296  161.715   8.6935  154.878   9.2685 6.837143 12.70758 
1 1 1   25    5    9 o  103.040   8.1349   0.8672   0.1336   0.9234   0.1884   0.8104   0.1895  105.579   11.277   98.563   12.229 7.016327 16.63455 
1 1 1   25    5   10 o  104.192   8.4330   0.8933   0.1400   0.8764   0.1953   0.9113   0.2008  101.917   12.163  103.914   12.261 -1.996567 17.26996 
1 1 1   25    5   11 o   91.363   9.5814   0.7020   0.1386   0.6840   0.1862   0.7244   0.2074   88.272   13.563   90.181   14.829 -1.908783 20.09625 
1 1 1   25    5   12 o   43.443   15.672   0.1634   0.1401   0.2813   0.1904   0.0242   0.2068   53.685   18.357   38.957   17.120 14.72710 25.10096 
1 1 1   25    5   13 o   32.814   14.239   0.0290   0.1392   0.1030   0.1835  -0.0714   0.2137   39.879   16.795   34.426   16.003 5.452976 23.19842 
1 1 1   25    5   14 o   72.092   13.601   0.5188   0.1518   0.5034   0.2070   0.5367   0.2233   64.561   18.806   65.510   19.647 -0.9489670 27.19730 
1 1 1   25    6    0 o  188.462   8.0204   2.8737   0.2419   2.8737   0.2419   2.8737   0.2419  188.462   8.0204  188.462   8.0204 0.000000 0.000000 
1 1 1   25    6    1 o  193.689   5.8878   3.0172   0.1833   2.9721   0.2583   3.0630   0.2601  192.141   8.3642  195.060   8.2973 -2.918762 11.78159 
1 1 1   25    6    2 o  385.245   5.0224   11.934   0.3109   12.183   0.4453   11.697   0.4343  389.100   7.1219  381.254   7.0890 7.846069 10.04866 
1 1 1   25    6    3 o  341.959   5.2358   9.4044   0.2877   9.5616   0.4066   9.2468   0.4072  344.650   7.3414  338.917   7.4763 5.733124 10.47820 
1 1 1   25    6    4 o  268.108   5.4233   5.7825   0.2337   5.7897   0.3389   5.7760   0.3226  268.099   7.8669  267.814   7.4951 0.2860718 10.86576 
1 1 1   25    6    5 o  290.053   6.3940   6.7737   0.2980   7.0459   0.4712   6.5921   0.3848  295.402   9.9256  285.931   8.3744 9.471008 12.98645 
1 1 1   25    6    6 o  199.483   6.3015   3.2056   0.2020   3.1382   0.2574   3.3135   0.3258  197.209   8.1236  202.417   10.017 -5.207687 12.89709 
1 1 1   25    6    7 o  128.402   7.7880   1.3365   0.1599   1.2799   0.2008   1.4346   0.2644  125.271   10.062  132.143   12.605 -6.872673 16.12858 
1 1 1   25    6    8 o  181.491   7.0647   2.6627   0.2060   2.9715   0.2772   2.2816   0.3080  191.363   9.0146  166.778   11.563 24.58527 14.66170 
1 1 1   25    6    9 o  157.902   7.3421   2.0231   0.1863   2.4229   0.2571   1.5813   0.2703  172.040   9.3352  137.876   12.330 34.16386 15.46557 
1 1 1   25    6   10 o   89.732   9.7803   0.6718   0.1387   0.8625   0.1906   0.4570   0.2023  100.934   11.988   70.966   17.778 29.96804 21.44185 
1 1 1   25    6   11 o   39.503   14.365   0.1209   0.1180   0.2031   0.1632   0.0308   0.1708   48.488   16.976   37.392   15.994 11.09608 23.32361 
1 1 1   25    6   12 o   49.299   15.386   0.2308   0.1352   0.2768   0.1778   0.1680   0.2080   53.040   17.744   46.106   18.473 6.933460 25.61440 
1 1 1   25    6   13 o  117.691   10.166   1.2222   0.1904   1.3729   0.2491   1.0104   0.2953  121.523   12.954   95.970   19.804 25.55385 23.66406 
1 1 1   25    6   14 o   47.948   15.904   0.2570   0.1430   0.4169   0.1984   0.0844   0.2062   57.709   18.717   37.658   16.792 20.05109 25.14538 
1 1 1   25    7    0 o  132.178   10.686   1.4357   0.2236   1.4357   0.2236   1.4357   0.2236  132.178   10.686  132.178   10.686 0.000000 0.000000 
1 1 1   25    7    1 o  447.203   4.8880   16.082   0.3513   16.115   0.5526   16.059   0.4551  447.406   7.6857  446.773   6.3382 0.6326904 9.962056 
1 1 1   25    7    2 o  545.820   4.9869   23.958   0.4374   23.261   0.6617   24.500   0.5829  537.496   7.6614  551.778   6.5741 -14.28229 10.09530 
1 1 1   25    7    3 o  295.591   5.6561   7.0293   0.2687   6.5714   0.4354   7.3110   0.3414  285.473   9.4901  301.350   7.0507 -15.87766 11.82260 
1 1 1   25    7    4 f  371.422   5.6637   11.101   0.3381   11.493   0.5239   10.821   0.4425  377.548   8.6347  366.507   7.5132 11.04184 11.44579 
1 1 1   25    7    5 o  313.736   5.0639   7.9204   0.2553   8.2904   0.3622   7.5550   0.3600  320.761   7.0260  306.167   7.3163 14.59421 10.14363 
1 1 1   25    7    6 o  345.487   5.0877   9.6088   0.2825   9.5274   0.3924   9.6963   0.4069  343.711   7.1043  346.707   7.3037 -2.996582 10.18894 
1 1 1   25    7    7 o  160.775   6.1876   2.0848   0.1599   1.9950   0.2248   2.1767   0.2274  156.702   8.9631  163.759   8.6729 -7.057434 12.47219 
1 1 1   25    7    8 o  119.495   7.3268   1.1602   0.1400   1.1940   0.1990   1.1271   0.1971  120.570   10.371  117.061   10.590 3.508774 14.82225 
1 1 1   25    7    9 o   81.330   10.634   0.5527   0.1357   0.6469   0.1829   0.4373   0.2023   87.163   13.491   70.129   17.893 17.03388 22.40935 
1 1 1   25    7   10 o   75.713   12.225   0.4932   0.1437   0.4994   0.1994   0.4865   0.2071   74.124   17.092   72.821   17.842 1.303467 24.70767 
1 1 1   25    7   11 o  151.649   8.2819   1.9150   0.2011   2.3847   0.2679   1.3092   0.3042  167.982   9.9692  119.471   16.270 48.51131 19.08124 
1 1 1   25    7   12 o   31.936   13.964   0.0074   0.1360   0.0883   0.1899  -0.0779   0.1950   40.553   17.084   33.572   15.493 6.980919 23.06299 
1 1 1   25    7   13 o   51.966   16.042   0.2784   0.1474   0.3207   0.2041   0.2322   0.2131   53.738   18.969   47.885   18.855 5.852703 26.74552 
1 1 1   25    7   14 o   46.224   16.568   0.2504   0.1563   0.2721   0.2117   0.2243   0.2317   46.326   18.608   43.723   18.662 2.602100 26.35446 
1 1 1   25    8    0 o  164.427   8.7413   2.1965   0.2295   2.1965   0.2295   2.1965   0.2295  164.427   8.7413  164.427   8.7413 0.000000 0.000000 
1 1 1   25    8    1 o  125.988   7.1765   1.2820   0.1447   1.2188   0.2149   1.3344   0.1957  122.388   11.046  128.295   9.5605 -5.906845 14.60904 
1 1 1   25    8    2 o  358.196   5.1590   10.320   0.2970   10.610   0.4502   10.097   0.3951  362.950   7.7188  354.144   6.9426 8.805664 10.38170 
1 1 1   25    8    3 o  187.411   5.9453   2.8267   0.1791   3.1143   0.2774   2.6213   0.2344  196.526   8.7841  180.351   8.0884 16.17514 11.94078 
1 1 1   25    8    4 o   92.929   9.5384   0.7045   0.1404   0.8545   0.2004   0.5599   0.1968  101.957   12.495   81.630   15.570 20.32644 19.96341 
1 1 1   25    8    5 o  133.673   6.3561   1.4395   0.1365   1.5288   0.1920   1.3482   0.1942  137.320   8.7474  128.819   9.4459 8.500870 12.87410 
1 1 1   25    8    6 f  247.565   5.2064   4.9357   0.2071   4.7200   0.2881   5.1664   0.2979  241.809   7.4154  253.001   7.3282 -11.19106 10.42550 
1 1 1   25    8    7 o  190.664   6.2774   2.9340   0.1923   3.0640   0.2707   2.8015   0.2733  194.446   8.6625  185.841   9.1530 8.604965 12.60222 
1 1 1   25    8    8 o   65.106   13.106   0.3618   0.1324   0.5050   0.1867   0.2171   0.1877   76.464   15.719   52.607   18.217 23.85706 24.06084 
1 1 1   25    8    9 o  136.520   7.3822   1.5217   0.1614   1.5369   0.2298   1.5069   0.2266  136.073   10.595  134.751   10.547 1.321808 14.94953 
1 1 1   25    8   10 o   92.096   9.4933   0.7106   0.1385   0.5943   0.1828   0.8673   0.2122   82.004   14.395   99.863   13.574 -17.85966 19.78559 
1 1 1   25    8   11 o   76.136   12.241   0.5120   0.1447   0.4703   0.1901   0.5693   0.2230   70.113   17.041   76.364   18.395 -6.251472 25.07523 
1 1 1   25    8   12 o   37.854   14.962   0.1016   0.1347  -0.0150   0.1728   0.2822   0.2150   34.107   15.279   52.967   19.370 -18.85950 24.67035 
1 1 1   25    8   13 o   38.614   14.982   0.1274   0.1330   0.0601   0.1885   0.1942   0.1876   37.458   16.406   44.792   17.673 -7.334217 24.11389 
1 1 1   25    9    0 o  135.812   10.038   1.5124   0.2163   1.5124   0.2163   1.5124   0.2163  135.812   10.038  135.812   10.038 0.000000 0.000000 
1 1 1   25    9    1 o  261.597   5.2538   5.5053   0.2209   5.3604   0.3036   5.6682   0.3219  257.983   7.3223  265.267   7.5521 -7.284760 10.51907 
1 1 1   25    9    2 o  349.295   4.7732   9.8138   0.2679   10.154   0.3760   9.4633   0.3819  355.118   6.5890  342.795   6.9320 12.32327 9.563888 
1 1 1   25    9    3 o   75.206   10.214   0.4652   0.1202   0.2703   0.1667   0.6764   0.1736   57.149   16.943   90.590   12.235 -33.44072 20.89925 
1 1 1   25    9    4 o  143.156   6.3598   1.6508   0.1463   1.7476   0.2127   1.5639   0.2015  146.830   9.0599  138.864   9.0817 7.966644 12.82808 
1 1 1   25    9    5 o  300.898   5.1363   7.2894   0.2484   7.3260   0.3473   7.2511   0.3553  301.365   7.1720  299.788   7.3747 1.576965 10.28701 
1 1 1   25    9    6 o   51.516   13.791   0.2247   0.1164   0.2155   0.1606   0.2350   0.1690   51.801   16.843   53.800   17.256 -1.999218 24.11363 
1 1 1   25    9    7 o  131.944   6.6854   1.4108   0.1413   1.4335   0.2007   1.3884   0.1989  132.442   9.4923  130.317   9.5670 2.125595 13.47703 
1 1 1   25    9    8 o   88.929   9.4263   0.6531   0.1327   0.7787   0.1852   0.5209   0.1901   96.362   12.236   77.416   15.814 18.94608 19.99526 
1 1 1   25    9    9 o  118.359   9.1981   1.1587   0.1736   0.9427   0.2231   1.4898   0.2762  104.920   13.550  132.434   13.154 -27.51423 18.88487 
1 1 1   25    9   10 f  143.903   7.9618   1.7115   0.1834   1.8562   0.2458   1.5299   0.2754  148.468   10.368  132.945   13.061 15.52292 16.67628 
1 1 1   25    9   11 o   72.618   12.262   0.4686   0.1380   0.6692   0.1946   0.2659   0.1957   85.432   14.708   53.088   18.586 32.34467 23.70185 
1 1 1   25    9   12 o   61.616   14.248   0.3608   0.1383   0.3477   0.1952   0.3741   0.1959   57.801   18.547   59.890   18.493 -2.088905 26.19068 
1 1 1   25    9   13 o   41.599   15.639   0.1667   0.1419   0.2198   0.2029   0.1158   0.1986   46.030   18.309   40.232   17.227 5.798775 25.13940 
1 1 1   25   10    0 o  248.205   7.0378   4.9744   0.2802   4.9744   0.2802   4.9744   0.2802  248.205   7.0378  248.205   7.0378 0.000000 0.000000 
1 1 1   25   10    1 o  264.797   5.0806   5.6414   0.2162   5.5724   0.2924   5.7246   0.3210  263.023   6.9189  266.533   7.4954 -3.509674 10.20063 
1 1 1   25   10    2 o  234.311   5.2580   4.4180   0.1980   4.4590   0.2703   4.3707   0.2908  235.242   7.1508  232.841   7.7710 2.400818 10.56040 
1 1 1   25   10    3 o  135.711   6.7076   1.4839   0.1463   1.4676   0.1908   1.5072   0.2278  134.536   8.8751  136.101   10.499 -1.565338 13.74741 
1 1 1   25   10    4 o  180.730   5.9267   2.6312   0.1721   2.6726   0.2362   2.5843   0.2513  181.948   8.0792  178.847   8.7448 3.101242 11.90567 
1 1 1   25   10    5 o   93.928   8.8504   0.7200   0.1320   0.7551   0.1720   0.6698   0.2059   95.734   11.407   89.299   14.870 6.435760 18.74125 
1 1 1   25   10    6 o  209.254   5.7977   3.5320   0.1950   3.4567   0.2724   3.6111   0.2792  206.610   8.2034  211.169   8.2271 -4.558594 11.61809 
1 1 1   25   10    7 o  176.990   6.2502   2.5326   0.1778   2.8289   0.2581   2.2653   0.2452  186.540   8.6109  166.549   9.1963 19.99092 12.59838 
1 1 1   25   10    8 o  129.757   8.1889   1.3783   0.1699   1.5733   0.2255   1.1227   0.2583  137.965   10.246  114.843   14.303 23.12122 17.59463 
1 1 1   25   10    9 o  158.427   7.4772   2.0526   0.1904   2.1589   0.2593   1.9283   0.2804  161.054   10.069  151.310   11.619 9.743256 15.37487 
1 1 1   25   10   10 o   37.665   14.568   0.0933   0.1254   0.2889   0.1808  -0.0879   0.1741   55.807   17.845   32.224   14.786 23.58306 23.17493 
1 1 1   25   10   11 o   66.742   13.270   0.4048   0.1373   0.4061   0.1911   0.4033   0.1974   64.145   17.874   63.670   18.313 0.4747124 25.58976 
1 1 1   25   10   12 o   85.227   12.330   0.6601   0.1640   0.8490   0.2321   0.4718   0.2317   93.355   16.047   65.435   20.098 27.92033 25.71795 
1 1 1   25   10   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   25   11    0 o  139.599   8.7022   1.5912   0.1935   1.5912   0.1935   1.5912   0.1935  139.599   8.7022  139.599   8.7022 0.000000 0.000000 
1 1 1   25   11    1 o   63.426   10.645   0.3341   0.1047   0.4639   0.1491   0.2081   0.1469   74.574   12.909   50.839   16.068 23.73562 20.61101 
1 1 1   25   11    2 o  147.399   5.9463   1.7497   0.1409   1.8597   0.2016   1.6449   0.1969  151.572   8.3091  142.475   8.6387 9.096741 11.98614 
1 1 1   25   11    3 o  308.541   4.9916   7.6629   0.2475   7.6820   0.3486   7.6436   0.3514  308.651   7.0290  307.866   7.1029 0.7851563 9.992876 
1 1 1   25   11    4 o  299.134   5.4186   7.2078   0.2605   7.4314   0.3575   6.9547   0.3803  303.423   7.3312  293.386   8.0667 10.03619 10.90038 
1 1 1   25   11    5 o  171.685   7.2238   2.3815   0.1993   2.7802   0.2749   1.9400   0.2893  185.176   9.2391  153.818   11.795 31.35864 14.98256 
1 1 1   25   11    6 o  107.714   8.2179   0.9463   0.1412   1.0206   0.1911   0.8570   0.2095  111.300   10.819  101.271   13.187 10.02895 17.05714 
1 1 1   25   11    7 o  112.932   7.9920   1.0420   0.1441   1.0766   0.1872   0.9916   0.2258  114.185   10.311  108.609   13.210 5.576019 16.75798 
1 1 1   25   11    8 o   90.418   10.055   0.6816   0.1436   0.8810   0.1915   0.4254   0.2171  102.255   11.877   68.472   19.040 33.78336 22.44121 
1 1 1   25   11    9 o  117.371   8.7988   1.1431   0.1647   1.0269   0.2291   1.2676   0.2371  108.994   13.360  121.866   12.273 -12.87151 18.14164 
1 1 1   25   11   10 o   90.115   9.5984   0.6873   0.1369   0.8830   0.1933   0.4907   0.1938  100.799   12.181   72.195   16.987 28.60396 20.90302 
1 1 1   25   11   11 o  107.857   9.1782   0.9877   0.1576   0.9591   0.2229   1.0163   0.2227  102.923   13.829  106.403   13.317 -3.479492 19.19898 
1 1 1   25   11   12 o   54.669   16.212   0.3032   0.1526   0.2396   0.2070   0.3791   0.2260   49.063   18.783   58.249   19.998 -9.185898 27.43637 
1 1 1   25   12    0 o  123.799   9.9750   1.2643   0.1955   1.2643   0.1955   1.2643   0.1955  123.799   9.9750  123.799   9.9750 0.000000 0.000000 
1 1 1   25   12    1 o  174.319   5.8118   2.4475   0.1628   2.2902   0.2271   2.6139   0.2335  168.400   8.3916  179.944   8.0758 -11.54382 11.64634 
1 1 1   25   12    2 o  191.230   5.7626   2.9458   0.1771   2.8823   0.2409   3.0205   0.2612  188.941   7.9355  193.360   8.4047 -4.419327 11.55904 
1 1 1   25   12    3 o  244.153   5.0138   4.8002   0.1967   4.9287   0.2808   4.6763   0.2757  247.132   7.0705  240.714   7.1266 6.418121 10.03892 
1 1 1   25   12    4 o   55.023   12.776   0.2570   0.1108   0.2841   0.1645   0.2345   0.1499   57.960   16.729   53.108   16.139 4.851265 23.24535 
1 1 1   25   12    5 o  123.195   7.9915   1.2345   0.1574   1.2583   0.2168   1.2080   0.2288  123.713   11.019  120.964   11.924 2.749107 16.23616 
1 1 1   25   12    6 o   91.208   8.7804   0.6829   0.1271   0.6844   0.1673   0.6809   0.1954   90.555   11.778   89.644   14.024 0.9103317 18.31436 
1 1 1   25   12    7 o   82.679   10.476   0.5707   0.1361   0.4790   0.1748   0.7115   0.2167   74.159   15.182   90.700   15.419 -16.54034 21.63862 
1 1 1   25   12    8 o   88.901   9.3478   0.6579   0.1315   0.6453   0.1828   0.6714   0.1894   86.424   13.612   88.083   13.841 -1.658890 19.41273 
1 1 1   25   12    9 o   40.026   14.909   0.1166   0.1284   0.0199   0.1739   0.2325   0.1904   37.370   16.065   52.005   18.325 -14.63405 24.36968 
1 1 1   25   12   10 o   36.480   14.899   0.0656   0.1383   0.1843   0.1898  -0.0688   0.2019   47.740   18.055   35.445   16.135 12.29516 24.21400 
1 1 1   25   12   11 o   26.728   12.542  -0.1082   0.1365  -0.3697   0.1853   0.2014   0.2017   24.939   12.352   48.151   18.515 -23.21195 22.25768 
1 1 1   25   12   12 o   43.877   22.135  -0.8745   0.7339  -0.8745   0.7339   0.0000   0.0000   43.877   22.135  ?   ?  0.000000 22.13513 
1 1 1   25   13    0 o  146.922   8.2997   1.7622   0.1945   1.7622   0.1945   1.7622   0.1945  146.922   8.2997  146.922   8.2997 0.000000 0.000000 
1 1 1   25   13    1 o  199.108   5.1921   3.1928   0.1661   3.0689   0.2326   3.3220   0.2374  194.967   7.4228  202.864   7.2820 -7.896744 10.39830 
1 1 1   25   13    2 o  298.598   5.0004   7.1808   0.2399   7.4946   0.3498   6.9020   0.3297  304.682   7.1443  292.411   7.0173 12.27014 10.01420 
1 1 1   25   13    3 o   39.444   13.304   0.1193   0.1000   0.1263   0.1438   0.1127   0.1391   43.254   15.836   41.788   15.529 1.465572 22.18004 
1 1 1   25   13    4 o   80.752   10.453   0.5396   0.1325   0.5340   0.1858   0.5453   0.1889   79.165   15.155   79.996   15.253 -0.8304672 21.50175 
1 1 1   25   13    5 f  111.647   7.7051   1.0153   0.1374   0.9174   0.1926   1.1168   0.1960  105.178   11.589  116.441   10.592 -11.26290 15.70019 
1 1 1   25   13    6 o  117.689   7.5956   1.1299   0.1429   1.2010   0.2069   1.0650   0.1976  120.451   10.803  113.312   10.989 7.139656 15.40938 
1 1 1   25   13    7 o   78.858   10.509   0.5217   0.1299   0.5112   0.1810   0.5328   0.1864   76.382   15.282   77.964   15.423 -1.582809 21.71163 
1 1 1   25   13    8 o   32.099   13.524   0.0210   0.1190  -0.0278   0.1615   0.0792   0.1762   34.004   15.027   41.254   16.830 -7.250011 22.56234 
1 1 1   25   13    9 o   50.547   14.402   0.2293   0.1227   0.2847   0.1745   0.1751   0.1725   55.720   17.494   46.923   17.320 8.797592 24.61713 
1 1 1   25   13   10 o   49.730   15.091   0.2265   0.1312   0.4679   0.1932   0.0201   0.1786   69.984   17.282   37.203   16.137 32.78102 23.64416 
1 1 1   25   13   11 o   86.894   11.989   0.6749   0.1629   0.4960   0.2226   0.8815   0.2392   68.774   19.334   95.907   16.090 -27.13253 25.15357 
1 1 1   25   14    0 o   27.635   16.636   0.0665   0.1340   0.0665   0.1340   0.0665   0.1340   27.635   16.636   27.635   16.636 0.000000 0.000000 
1 1 1   25   14    1 o  196.628   5.3165   3.1159   0.1680   2.9420   0.2367   3.2923   0.2384  190.744   7.7232  201.842   7.3506 -11.09808 10.66203 
1 1 1   25   14    2 o   92.837   7.8852   0.7023   0.1165   0.7291   0.1645   0.6754   0.1651   93.970   11.109   90.275   11.651 3.695488 16.09808 
1 1 1   25   14    3 o  155.107   6.4878   1.9435   0.1617   2.2831   0.2255   1.5842   0.2320  167.817   8.3636  139.067   10.457 28.75027 13.39015 
1 1 1   25   14    4 o   37.228   13.532   0.0954   0.1047   0.0557   0.1373   0.1506   0.1618   37.087   14.956   46.187   16.818 -9.100082 22.50609 
1 1 1   25   14    5 o  115.843   7.6291   1.0942   0.1412   1.3703   0.1990   0.8140   0.2005  129.163   9.6570   98.385   12.998 30.77722 16.19245 
1 1 1   25   14    6 o  109.500   8.0569   0.9825   0.1408   1.1105   0.1967   0.8480   0.2016  115.626   10.705  100.176   12.819 15.44984 16.70065 
1 1 1   25   14    7 o  124.411   7.8565   1.2699   0.1563   1.2447   0.2236   1.2940   0.2185  121.713   11.572  124.354   11.047 -2.641457 15.99862 
1 1 1   25   14    8 o   71.216   11.567   0.4356   0.1278   0.3300   0.1829   0.5365   0.1788   60.074   17.727   77.754   14.847 -17.68029 23.12378 
1 1 1   25   14    9 o   66.352   12.385   0.3863   0.1272   0.2308   0.1739   0.5654   0.1866   51.180   17.543   79.122   15.226 -27.94189 23.22851 
1 1 1   25   14   10 o   71.459   12.889   0.4572   0.1426   0.4292   0.2073   0.4823   0.1963   65.842   18.713   70.679   17.402 -4.836823 25.55453 
1 1 1   25   14   11 o   58.952   28.635   0.2489   0.8550   0.2489   0.8550   0.0000   0.0000   58.952   28.635  ?   ?  0.000000 28.63519 
1 1 1   25   15    0 o  160.384   8.0474   2.1026   0.2062   2.1026   0.2062   2.1026   0.2062  160.384   8.0474  160.384   8.0474 0.000000 0.000000 
1 1 1   25   15    1 o  273.502   5.3802   6.0329   0.2365   6.2856   0.3590   5.8391   0.3143  278.539   8.0195  268.660   7.2799 9.879547 10.83098 
1 1 1   25   15    2 o  161.886   5.6972   2.1151   0.1482   2.1781   0.2026   2.0426   0.2174  163.981   7.6893  158.418   8.5698 5.562881 11.51375 
1 1 1   25   15    3 o   85.449   8.0700   0.5976   0.1095   0.6531   0.1543   0.5412   0.1554   88.686   11.066   80.250   12.457 8.436157 16.66259 
1 1 1   25   15    4 o   71.293   10.313   0.4241   0.1147   0.2751   0.1625   0.5720   0.1619   56.569   16.717   82.356   12.640 -25.78608 20.95793 
1 1 1   25   15    5 o   61.862   11.994   0.3267   0.1149   0.4021   0.1578   0.2416   0.1677   67.974   14.865   53.489   17.192 14.48470 22.72675 
1 1 1   25   15    6 o  171.363   6.4503   2.3842   0.1776   2.2247   0.2458   2.5584   0.2570  164.352   9.3460  176.395   9.0958 -12.04268 13.04155 
1 1 1   25   15    7 o  154.699   7.1683   1.9528   0.1782   2.2097   0.2545   1.7054   0.2496  163.244   9.7447  142.742   10.967 20.50166 14.67075 
1 1 1   25   15    8 o   80.310   11.286   0.5509   0.1416   0.6913   0.1976   0.4024   0.2031   88.651   14.361   65.714   18.469 22.93655 23.39535 
1 1 1   25   15    9 o   45.630   14.865   0.1824   0.1251   0.3369   0.1738   0.0163   0.1802   59.938   17.165   37.458   16.228 22.48014 23.62122 
1 1 1   25   15   10 o   92.726   10.503   0.7437   0.1537   0.9260   0.2190   0.5667   0.2158  101.105   13.845   75.773   17.994 25.33208 22.70399 
1 1 1   25   16    0 o   64.504   21.047   0.4478   0.1932   0.4478   0.1932   0.4478   0.1932   64.504   21.047   64.504   21.047 0.000000 0.000000 
1 1 1   25   16    1 o   49.570   12.677   0.2099   0.1014   0.2180   0.1377   0.2003   0.1498   50.920   15.466   49.672   16.272 1.248123 22.44973 
1 1 1   25   16    2 o  123.402   7.4983   1.2391   0.1480   1.4448   0.2159   1.0567   0.2033  132.605   10.208  112.973   11.351 19.63264 15.26616 
1 1 1   25   16    3 o   58.694   11.769   0.2931   0.1071   0.4039   0.1634   0.2096   0.1419   68.234   15.281   50.086   15.787 18.14810 21.97093 
1 1 1   25   16    4 o   99.758   7.6730   0.8137   0.1221   0.9016   0.1756   0.7316   0.1698  104.239   10.633   93.525   11.541 10.71419 15.69259 
1 1 1   25   16    5 o  164.446   6.0144   2.1912   0.1589   2.2509   0.2265   2.1332   0.2231  165.765   8.5301  161.323   8.6381 4.442001 12.14002 
1 1 1   25   16    6 o  124.631   7.7373   1.2729   0.1542   1.3484   0.2169   1.1958   0.2193  127.174   10.713  119.350   11.577 7.824440 15.77372 
1 1 1   25   16    7 o   71.705   11.368   0.4390   0.1266   0.4381   0.1778   0.4400   0.1804   69.788   16.168   69.874   16.356 -0.8659363E-01 22.99858 
1 1 1   25   16    8 f   74.290   11.010   0.4722   0.1275   0.5939   0.1840   0.3599   0.1767   81.828   14.527   62.462   17.103 19.36568 22.43978 
1 1 1   25   16    9 o   54.272   14.272   0.2693   0.1261   0.1850   0.1774   0.3555   0.1793   47.307   17.546   61.074   17.420 -13.76745 24.72445 
1 1 1   25   17    0 o  216.882   7.4101   3.8398   0.2576   3.8398   0.2576   3.8398   0.2576  216.882   7.4101  216.882   7.4101 0.000000 0.000000 
1 1 1   25   17    1 o   86.919   8.6480   0.6209   0.1192   0.7021   0.1788   0.5560   0.1599   91.451   12.497   81.156   12.672 10.29475 17.79773 
1 1 1   25   17    2 o  182.623   5.3601   2.6940   0.1573   2.5802   0.2248   2.8033   0.2202  178.180   7.8513  185.849   7.3725 -7.668564 10.77014 
1 1 1   25   17    3 o   69.650   10.448   0.4065   0.1133   0.4301   0.1678   0.3867   0.1537   70.289   15.291   66.732   14.725 3.557640 21.22820 
1 1 1   25   17    4 o  167.452   5.9206   2.2706   0.1593   2.4176   0.2382   2.1515   0.2143  171.829   8.6541  162.213   8.2487 9.616730 11.95554 
1 1 1   25   17    5 o  207.012   7.2550   3.4885   0.2413   3.2982   0.4298   3.5762   0.2917  197.677   13.614  209.011   8.6839 -11.33427 16.14741 
1 1 1   25   17    6 o  182.473   7.3513   2.7161   0.2156   2.9869   0.3108   2.4653   0.2992  189.773   10.231  172.007   10.880 17.76587 14.93480 
1 1 1   25   17    7 o   99.124   8.6345   0.8146   0.1362   0.9722   0.2022   0.6837   0.1842  106.926   11.972   88.877   13.307 18.04903 17.89977 
1 1 1   25   17    8 o   61.648   13.759   0.3402   0.1328   0.3210   0.1990   0.3556   0.1784   58.674   18.714   61.745   17.295 -3.071384 25.48198 
1 1 1   25   17    9 o   50.329   24.948  -0.8210   0.7615  -0.8210   0.7615   0.0000   0.0000   50.329   24.948  ?   ?  0.000000 24.94788 
1 1 1   25   18    0 o  182.335   8.0642   2.7324   0.2352   2.7324   0.2352   2.7324   0.2352  182.335   8.0642  182.335   8.0642 0.000000 0.000000 
1 1 1   25   18    1 o  124.468   6.5955   1.2588   0.1315   1.4716   0.1845   1.0394   0.1873  134.104   8.6067  112.066   10.526 22.03734 13.59650 
1 1 1   25   18    2 o  128.688   6.3501   1.3415   0.1313   1.3016   0.1779   1.3894   0.1947  125.986   8.8412  130.019   9.3819 -4.033249 12.89133 
1 1 1   25   18    3 o  101.370   7.5022   0.8401   0.1213   0.9022   0.1709   0.7769   0.1723  104.295   10.332   96.394   11.342 7.900864 15.34262 
1 1 1   25   18    4 o   44.364   13.531   0.1664   0.1052   0.3234   0.1544   0.0302   0.1438   60.589   15.722   35.715   14.946 24.87373 21.69274 
1 1 1   25   18    5 o   32.036   13.362   0.0251   0.1144   0.1079   0.1595  -0.0627   0.1642   42.206   16.398   32.919   14.810 9.287045 22.09599 
1 1 1   25   18    6 o   67.734   12.205   0.3952   0.1280   0.4554   0.1851   0.3401   0.1771   71.188   16.501   61.391   17.241 9.796429 23.86546 
1 1 1   25   18    7 o  106.488   9.4877   0.9475   0.1607   1.2013   0.2409   0.7443   0.2156  118.191   12.894   91.579   15.181 26.61151 19.91782 
1 1 1   25   18    8 o   79.917   36.064   0.8690   0.9827   0.8690   0.9827   0.0000   0.0000   79.917   36.064  ?   ?  0.000000 36.06415 
1 1 1   25   19    0 f   25.314   15.361   0.0589   0.1160   0.0589   0.1160   0.0589   0.1160   25.314   15.361   25.314   15.361 0.000000 0.000000 
1 1 1   25   19    1 o  128.079   6.6797   1.3337   0.1370   1.5299   0.2100   1.1882   0.1808  136.366   9.6434  120.156   9.4398 16.21022 13.49458 
1 1 1   25   19    2 o   41.280   13.595   0.1376   0.1045   0.0395   0.1581   0.2137   0.1393   37.827   15.737   50.202   15.611 -12.37495 22.16660 
1 1 1   25   19    3 o  215.253   5.9270   3.7522   0.2050   3.7284   0.2909   3.7757   0.2890  213.699   8.4722  215.095   8.3595 -1.396149 11.90207 
1 1 1   25   19    4 o  151.662   7.4417   1.8732   0.1814   1.6920   0.2561   2.0555   0.2568  142.505   11.277  157.642   10.193 -15.13741 15.20132 
1 1 1   25   19    5 o  156.785   6.3187   1.9970   0.1592   2.0858   0.2197   1.8988   0.2311  159.267   8.6143  151.545   9.5368 7.722321 12.85134 
1 1 1   25   19    6 o   52.899   14.224   0.2481   0.1235   0.2524   0.1867   0.2447   0.1647   53.904   18.182   52.804   17.048 1.100262 24.92375 
1 1 1   25   19    7 o   65.220   29.093   0.2295   0.6194   0.2295   0.6194   0.0000   0.0000   65.220   29.093  ?   ?  0.000000 29.09318 
1 1 1   25   20    0 o   43.970   16.995   0.2249   0.1140   0.2249   0.1140   0.2249   0.1140   43.970   16.995   43.970   16.995 0.000000 0.000000 
1 1 1   25   20    1 o   59.105   9.4168   0.2927   0.0864   0.3089   0.1180   0.2740   0.1269   59.923   12.654   56.140   14.092 3.782513 18.94011 
1 1 1   25   20    2 o   65.175   8.7643   0.3531   0.0895   0.5337   0.1317   0.1985   0.1219   79.872   10.519   48.224   14.530 31.64834 17.93770 
1 1 1   25   20    3 f   57.193   10.503   0.2777   0.0930   0.2495   0.1309   0.3063   0.1321   53.466   14.754   59.222   14.082 -5.755333 20.39605 
1 1 1   25   20    4 f   59.498   11.267   0.3029   0.1038   0.3414   0.1533   0.2704   0.1410   62.056   15.440   55.383   15.322 6.672215 21.75214 
1 1 1   25   20    5 o   50.311   13.320   0.2222   0.1094   0.1790   0.1593   0.2608   0.1505   47.265   16.750   54.202   16.103 -6.936787 23.23444 
1 1 1   25   20    6 o   78.964   35.037   0.5977   0.8863   0.5977   0.8863   0.0000   0.0000   78.964   35.037  ?   ?  0.000000 35.03691 
1 1 1   25   21    0 f   42.120   16.255   0.2069   0.1044   0.2069   0.1044   0.2069   0.1044   42.120   16.255   42.120   16.255 0.000000 0.000000 
1 1 1   25   21    1 o   53.718   9.1803   0.2427   0.0764   0.1993   0.1102   0.2829   0.1060   48.072   13.637   57.396   11.884 -9.323654 18.08858 
1 1 1   25   21    2 o   43.691   11.265   0.1641   0.0796   0.2290   0.1217   0.1156   0.1052   51.288   14.256   38.916   13.628 12.37183 19.72218 
1 1 1   25   21    3 o  114.502   6.6182   1.0694   0.1213   1.0606   0.1697   1.0787   0.1733  113.164   9.4190  114.090   9.5395 -0.9252930 13.40594 
1 1 1   25   21    4 o   62.549   23.044   0.3349   0.3051   0.6463   0.4235  -0.0008   0.4399   80.270   27.380   54.973   24.520 25.29713 36.75461 
1 1 1   25   22    0 o   96.621   42.932   1.7750   0.7049   1.7750   0.7049   1.7750   0.7049   96.621   42.932   96.621   42.932 0.000000 0.000000 
1 1 1   25   22    1 o   56.424   26.991  -0.5590   0.6930  -0.5590   0.6930   0.0000   0.0000   56.424   26.991  ?   ?  0.000000 26.99121 
1 1 1   26    1    0 o  347.283   6.8737   9.7090   0.3833   9.7090   0.3833   9.7090   0.3833  347.283   6.8737  347.283   6.8737 0.000000 0.000000 
1 1 1   26    1    1 o  162.309   5.8173   2.1181   0.1517   2.1013   0.2091   2.1368   0.2205  161.616   8.0513  162.747   8.4609 -1.131165 11.67948 
1 1 1   26    1    2 o   51.645   12.531   0.2236   0.1029   0.1680   0.1491   0.2743   0.1423   47.606   16.245   57.287   15.205 -9.680908 22.25100 
1 1 1   26    1    3 o  256.905   5.0639   5.3061   0.2091   5.1034   0.3162   5.4636   0.2787  251.849   7.8121  260.635   6.6536 -8.785522 10.26158 
1 1 1   26    1    4 o   74.394   10.476   0.4547   0.1218   0.4527   0.1875   0.4561   0.1601   73.382   16.326   73.953   13.986 -0.5711823 21.49702 
1 1 1   26    1    5 o  162.875   6.2325   2.1342   0.1631   2.0722   0.2368   2.1902   0.2250  160.103   9.2448  164.688   8.5313 -4.585388 12.57973 
1 1 1   26    1    6 o  383.056   4.6706   11.801   0.2875   11.788   0.4048   11.814   0.4084  382.668   6.5836  383.090   6.6333 -0.4218750 9.345770 
1 1 1   26    1    7 o   53.653   13.617   0.2428   0.1176   0.2247   0.1634   0.2623   0.1694   52.993   16.963   56.471   17.156 -3.477772 24.12605 
1 1 1   26    1    8 o  147.062   6.4732   1.7438   0.1530   1.5796   0.2059   1.9462   0.2286  139.416   9.2416  154.816   9.2304 -15.39922 13.06163 
1 1 1   26    1    9 o  220.925   5.8679   3.9381   0.2083   3.8327   0.2957   4.0420   0.2935  217.457   8.4621  223.380   8.1771 -5.922958 11.76740 
1 1 1   26    1   10 o  145.145   7.0276   1.7086   0.1639   1.7010   0.2196   1.7182   0.2464  143.957   9.5451  144.299   10.701 -0.3423004 14.33944 
1 1 1   26    1   11 o   83.200   10.578   0.5840   0.1382   0.8945   0.1969   0.2819   0.1941  102.518   12.188   56.483   18.524 46.03476 22.17428 
1 1 1   26    1   12 o   58.313   15.664   0.3189   0.1499   0.1911   0.1981   0.4900   0.2293   48.268   18.400   70.031   19.601 -21.76248 26.88471 
1 1 1   26    1   13 o   44.874   15.834   0.1913   0.1422   0.1125   0.1942   0.2824   0.2088   41.344   17.338   52.056   19.081 -10.71228 25.78192 
1 1 1   26    1   14 o   74.072   12.348   0.5235   0.1418   0.3120   0.1941   0.7655   0.2076   51.542   18.468   86.072   15.586 -34.53027 24.16525 
1 1 1   26    1   15 o   30.258   13.592   0.0313   0.1378   0.2474   0.2015  -0.1583   0.1887   42.952   17.809   27.329   13.315 15.62331 22.23663 
1 1 1   26    2    0 o  370.535   6.5762   11.050   0.3913   11.050   0.3913   11.050   0.3913  370.535   6.5762  370.535   6.5762 0.000000 0.000000 
1 1 1   26    2    1 o  313.666   4.9300   7.9093   0.2485   7.7350   0.3432   8.1014   0.3603  310.117   6.8863  317.368   7.0647 -7.251129 9.865663 
1 1 1   26    2    2 o  616.007   4.7951   30.505   0.4747   29.885   0.7179   30.987   0.6327  609.508   7.3292  620.732   6.3433 -11.22418 9.692990 
1 1 1   26    2    3 o  455.905   4.6651   16.710   0.3418   16.001   0.5102   17.286   0.4603  445.980   7.1193  463.606   6.1787 -17.62613 9.426553 
1 1 1   26    2    4 o  503.091   4.9700   20.351   0.4018   20.219   0.5979   20.460   0.5426  501.234   7.4230  504.284   6.6956 -3.050201 9.996574 
1 1 1   26    2    5 o   95.252   8.5494   0.7368   0.1295   0.7080   0.1771   0.7699   0.1897   92.836   12.167   96.821   12.483 -3.985107 17.43145 
1 1 1   26    2    6 o  120.290   7.3226   1.1699   0.1409   1.2361   0.1991   1.1037   0.1993  123.315   10.139  116.385   10.780 6.929550 14.79850 
1 1 1   26    2    7 o  331.270   5.0330   8.8322   0.2679   9.0945   0.3786   8.5689   0.3793  335.891   7.0135  326.007   7.2393 9.884552 10.07950 
1 1 1   26    2    8 o  160.314   6.9536   2.0742   0.1791   2.1979   0.2449   1.9318   0.2627  164.482   9.3032  153.892   10.690 10.59026 14.17146 
1 1 1   26    2    9 o  224.021   5.9069   4.0514   0.2126   4.0488   0.3012   4.0540   0.3003  223.414   8.3888  223.567   8.3580 -0.1537628 11.84184 
1 1 1   26    2   10 o  103.889   8.1365   0.8846   0.1348   0.9020   0.1859   0.8652   0.1957  103.986   11.305  101.503   12.242 2.482895 16.66322 
1 1 1   26    2   11 f   93.664   9.8679   0.7360   0.1463   0.8653   0.1995   0.5856   0.2152  100.352   12.651   80.083   17.232 20.26925 21.37745 
1 1 1   26    2   12 o   72.004   12.185   0.4605   0.1360   0.6066   0.1928   0.3160   0.1918   80.742   15.421   56.899   18.396 23.84244 24.00433 
1 1 1   26    2   13 o  100.593   10.094   0.8891   0.1610   0.8397   0.2262   0.9398   0.2292   92.425   15.794   98.822   14.894 -6.397308 21.70937 
1 1 1   26    2   14 o   35.555   14.574   0.0958   0.1329   0.0425   0.1804   0.1591   0.1966   35.286   15.723   41.713   17.467 -6.426960 23.50157 
1 1 1   26    2   15 o   44.686   16.924   0.2683   0.1669   0.5262   0.2212  -0.0722   0.2543   58.405   19.789   32.409   15.713 25.99656 25.26874 
1 1 1   26    3    0 o  174.131   9.2285   2.4608   0.2566   2.4608   0.2566   2.4608   0.2566  174.131   9.2285  174.131   9.2285 0.000000 0.000000 
1 1 1   26    3    1 o  797.868   4.6317   51.175   0.5939   51.748   0.8947   50.724   0.7940  802.073   6.9415  794.185   6.2212 7.887512 9.321327 
1 1 1   26    3    2 o  306.591   5.2133   7.5578   0.2569   7.5461   0.3927   7.5665   0.3396  306.216   7.9797  306.691   6.8901 -0.4747009 10.54275 
1 1 1   26    3    3 o  428.928   5.0577   14.793   0.3486   14.725   0.4986   14.858   0.4876  427.776   7.2535  429.728   7.0608 -1.952637 10.12265 
1 1 1   26    3    4 o  185.723   5.9707   2.7748   0.1782   2.9033   0.2534   2.6491   0.2506  189.871   8.3061  181.353   8.5992 8.517899 11.95567 
1 1 1   26    3    5 o  444.380   4.6628   15.881   0.3330   16.015   0.4785   15.756   0.4637  446.037   6.6751  442.428   6.5217 3.608337 9.332241 
1 1 1   26    3    6 o  428.140   5.0126   14.748   0.3449   14.947   0.4870   14.549   0.4885  430.723   7.0357  424.938   7.1532 5.784454 10.03341 
1 1 1   26    3    7 o  239.027   5.6662   4.6015   0.2176   4.6916   0.3080   4.5116   0.3076  241.083   7.9511  236.393   8.0962 4.690506 11.34758 
1 1 1   26    3    8 o   26.889   12.323  -0.0831   0.1204  -0.1349   0.1532   0.0008   0.1947   29.077   13.527   39.902   17.072 -10.82561 21.78100 
1 1 1   26    3    9 o  112.333   8.6352   1.0312   0.1547   0.8803   0.2139   1.1967   0.2240  102.518   13.297  120.250   11.740 -17.73248 17.73777 
1 1 1   26    3   10 o   47.366   15.069   0.1888   0.1291   0.2441   0.1757   0.1240   0.1903   53.678   17.621   45.625   17.862 8.052746 25.09085 
1 1 1   26    3   11 o   62.098   14.477   0.3466   0.1418   0.2534   0.2017   0.4377   0.1994   53.830   18.869   68.410   17.923 -14.58010 26.02467 
1 1 1   26    3   12 o   53.656   15.940   0.2750   0.1475   0.5623   0.2164   0.0258   0.2015   75.306   18.103   38.740   16.966 36.56598 24.81038 
1 1 1   26    3   13 o   45.750   15.912   0.2051   0.1433   0.2054   0.2090   0.2049   0.1968   46.670   18.578   46.394   18.166 0.2762413 25.98314 
1 1 1   26    3   14 o   37.019   15.064   0.1144   0.1407  -0.0398   0.1973   0.2739   0.2007   32.949   15.337   48.213   18.487 -15.26369 24.02073 
1 1 1   26    3   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   26    4    0 o  421.266   7.6561   14.292   0.5179   14.292   0.5179   14.292   0.5179  421.266   7.6561  421.266   7.6561 0.000000 0.000000 
1 1 1   26    4    1 o  513.293   5.3049   21.185   0.4376   20.435   0.6126   21.967   0.6253  503.930   7.5642  522.494   7.4473 -18.56384 10.61508 
1 1 1   26    4    2 o  704.470   5.5100   39.910   0.6238   39.701   0.8506   40.152   0.9175  702.365   7.5360  706.262   8.0840 -3.896851 11.05179 
1 1 1   26    4    3 o  382.333   4.9118   11.754   0.3018   11.569   0.4136   11.966   0.4413  379.167   6.7881  385.594   7.1218 -6.426941 9.838626 
1 1 1   26    4    4 o  461.884   4.6453   17.156   0.3448   17.054   0.5012   17.246   0.4751  460.308   6.7757  462.937   6.3858 -2.629425 9.310711 
1 1 1   26    4    5 o   61.019   13.357   0.3133   0.1273   0.5262   0.2076   0.1848   0.1613   78.929   16.875   49.578   16.895 29.35122 23.87885 
1 1 1   26    4    6 o  167.406   5.9163   2.2566   0.1592   2.3608   0.2301   2.1611   0.2204  171.042   8.3714  163.431   8.4200 7.611237 11.87339 
1 1 1   26    4    7 o  127.650   7.4531   1.3196   0.1522   1.4318   0.2148   1.2064   0.2158  132.554   10.160  121.412   11.186 11.14213 15.11094 
1 1 1   26    4    8 o  125.153   7.4984   1.2711   0.1501   1.3043   0.2177   1.2411   0.2073  126.108   10.846  123.052   10.586 3.055923 15.15616 
1 1 1   26    4    9 o   50.516   14.244   0.2182   0.1206   0.1753   0.1569   0.2800   0.1885   47.736   16.650   57.521   18.202 -9.784424 24.66856 
1 1 1   26    4   10 o  116.888   8.1119   1.1225   0.1514   1.0528   0.2118   1.1954   0.2166  111.743   11.983  119.382   11.428 -7.638603 16.55886 
1 1 1   26    4   11 o   62.350   13.013   0.3453   0.1262   0.3704   0.1772   0.3194   0.1796   62.940   17.086   58.493   17.642 4.447113 24.55942 
1 1 1   26    4   12 o   78.670   12.147   0.5533   0.1486   0.7104   0.2024   0.3695   0.2189   87.193   14.986   59.775   19.673 27.41803 24.73130 
1 1 1   26    4   13 o   42.742   15.891   0.1696   0.1457   0.3100   0.1930  -0.0165   0.2222   53.542   18.476   36.861   16.836 16.68135 24.99634 
1 1 1   26    4   14 o   25.321   12.013  -0.0961   0.1316   0.0207   0.1842  -0.2180   0.1882   34.115   15.483   26.993   13.183 7.121939 20.33508 
1 1 1   26    5    0 o  333.761   7.0406   8.9744   0.3772   8.9744   0.3772   8.9744   0.3772  333.761   7.0406  333.761   7.0406 0.000000 0.000000 
1 1 1   26    5    1 o  299.869   5.1471   7.2309   0.2480   7.3528   0.3404   7.0929   0.3622  302.283   7.0066  296.853   7.5928 5.428925 10.33165 
1 1 1   26    5    2 o  280.824   5.1850   6.3421   0.2340   6.2157   0.3079   6.5147   0.3599  277.921   6.8947  284.458   7.8743 -6.537445 10.46623 
1 1 1   26    5    3 o  406.138   5.2741   13.267   0.3442   12.824   0.4467   13.914   0.5401  399.155   6.9642  415.636   8.0857 -16.48111 10.67144 
1 1 1   26    5    4 o   86.995   12.106   0.6235   0.1647   0.8644   0.2090   0.2292   0.2674  102.551   12.972   58.818   21.587 43.73386 25.18422 
1 1 1   26    5    5 o  321.240   5.2378   8.3039   0.2704   8.4606   0.3568   8.0925   0.4144  324.087   6.8510  316.795   8.1403 7.292542 10.63955 
1 1 1   26    5    6 o  198.824   5.7257   3.1835   0.1829   3.0690   0.2445   3.3291   0.2758  195.029   7.8008  203.050   8.4514 -8.020508 11.50127 
1 1 1   26    5    7 o   96.166   9.8327   0.7573   0.1498   0.8785   0.1816   0.4988   0.2652  103.406   11.101   76.043   21.004 27.36231 23.75682 
1 1 1   26    5    8 o  145.502   7.9297   1.7200   0.1847   1.8185   0.2236   1.5082   0.3279  149.301   9.3650  134.102   15.502 15.19862 18.11141 
1 1 1   26    5    9 o   82.785   10.049   0.5693   0.1309   0.5633   0.1748   0.5770   0.1977   81.183   13.895   81.593   15.651 -0.4096909 20.92867 
1 1 1   26    5   10 o   48.684   14.699   0.2063   0.1246   0.1735   0.1686   0.2459   0.1851   47.312   17.176   53.544   18.101 -6.232468 24.95330 
1 1 1   26    5   11 o   38.617   14.272   0.1127   0.1172   0.0054   0.1603   0.2359   0.1718   34.970   15.228   51.167   17.437 -16.19667 23.14994 
1 1 1   26    5   12 o   27.826   12.631  -0.0435   0.1227  -0.0371   0.1692  -0.0507   0.1781   32.955   14.909   33.190   15.125 -0.2355385 21.23843 
1 1 1   26    5   13 o   60.632   14.577   0.3628   0.1403   0.5499   0.1926   0.1516   0.2047   72.981   16.775   43.238   17.940 29.74239 24.56099 
1 1 1   26    5   14 o   40.596   15.641   0.1723   0.1441  -0.0108   0.1913   0.4126   0.2191   32.985   15.266   55.377   19.644 -22.39231 24.87867 
1 1 1   26    6    0 o  167.690   11.824   2.3028   0.3150   2.3028   0.3150   2.3028   0.3150  167.690   11.824  167.690   11.824 0.000000 0.000000 
1 1 1   26    6    1 o  304.072   6.0944   7.4387   0.2978   7.6884   0.3965   7.1155   0.4511  308.990   7.9848  297.122   9.4472 11.86780 12.36960 
1 1 1   26    6    2 o  325.165   5.7021   8.5059   0.2980   9.1802   0.4325   7.8967   0.4111  337.611   7.9715  313.103   8.1699 24.50858 11.41458 
1 1 1   26    6    3 o  314.869   5.7545   7.9772   0.2912   8.1547   0.4161   7.8068   0.4076  318.130   8.1392  311.270   8.1484 6.860291 11.51705 
1 1 1   26    6    4 o  221.166   5.3245   3.9358   0.1892   3.6913   0.2554   4.2333   0.2817  214.043   7.4261  229.198   7.6495 -15.15523 10.66123 
1 1 1   26    6    5 o  568.442   4.9761   26.002   0.4546   26.343   0.6283   25.628   0.6585  571.768   6.8379  563.852   7.2669 7.915222 9.978214 
1 1 1   26    6    6 f  116.781   7.7012   1.1056   0.1437   1.1437   0.1851   1.0478   0.2280  118.464   9.8120  112.774   12.809 5.690216 16.13533 
1 1 1   26    6    7 o   43.852   14.481   0.1513   0.1186   0.0985   0.1445   0.2601   0.2074   41.111   15.705   57.196   19.159 -16.08509 24.77375 
1 1 1   26    6    8 o  191.108   6.7810   2.9549   0.2082   2.9431   0.2675   2.9731   0.3317  190.290   8.7491  190.366   10.889 -0.7612610E-01 13.96817 
1 1 1   26    6    9 f   91.997   9.6623   0.7015   0.1407   0.9360   0.2011   0.4765   0.1970  105.585   12.067   73.292   17.046 32.29344 20.88543 
1 1 1   26    6   10 o   41.762   14.451   0.1406   0.1181   0.1232   0.1608   0.1610   0.1740   42.900   16.524   46.410   17.344 -3.510757 23.95567 
1 1 1   26    6   11 o   82.123   11.872   0.5899   0.1521   0.6172   0.2100   0.5597   0.2207   81.043   16.677   75.966   18.298 5.076935 24.75807 
1 1 1   26    6   12 o   95.229   10.240   0.7892   0.1542   0.8625   0.2189   0.7170   0.2173   95.991   14.658   85.959   16.331 10.03177 21.94434 
1 1 1   26    6   13 o   40.555   15.385   0.1483   0.1381   0.1054   0.1865   0.2004   0.2055   39.775   16.851   45.715   18.344 -5.940029 24.90911 
1 1 1   26    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   26    7    0 o   90.858   12.854   0.7057   0.1769   0.7057   0.1769   0.7057   0.1769   90.858   12.854   90.858   12.854 0.000000 0.000000 
1 1 1   26    7    1 o  342.518   5.2738   9.4371   0.2903   9.5217   0.4152   9.3562   0.4059  343.851   7.5149  340.860   7.4111 2.991150 10.55458 
1 1 1   26    7    2 o  101.686   7.7778   0.8378   0.1261   1.1047   0.1906   0.6299   0.1682  116.539   10.283   87.412   12.318 29.12682 16.04611 
1 1 1   26    7    3 o  312.262   5.0854   7.8446   0.2552   7.7045   0.3586   7.9885   0.3633  309.263   7.2146  314.915   7.1783 -5.651978 10.17737 
1 1 1   26    7    4 o  231.196   5.1883   4.3014   0.1928   4.3516   0.2726   4.2512   0.2726  232.366   7.2993  229.661   7.3876 2.705200 10.38540 
1 1 1   26    7    5 o  123.566   7.7086   1.2367   0.1523   1.3850   0.2036   1.0481   0.2295  130.497   9.7798  112.851   12.886 17.64666 16.17735 
1 1 1   26    7    6 o  454.709   5.2595   16.654   0.3843   16.979   0.5070   16.217   0.5892  458.710   6.8784  447.900   8.1859 10.81061 10.69210 
1 1 1   26    7    7 o  101.797   8.3495   0.8452   0.1354   0.9990   0.1893   0.6840   0.1937  110.211   10.826   90.263   13.794 19.94812 17.53546 
1 1 1   26    7    8 o  146.259   6.7600   1.7326   0.1589   1.8378   0.2164   1.6097   0.2340  149.905   9.0266  139.825   10.490 10.08055 13.83884 
1 1 1   26    7    9 o  101.952   9.6385   0.8623   0.1560   0.7205   0.1950   1.1145   0.2601   91.648   13.661  113.922   14.538 -22.27390 19.94915 
1 1 1   26    7   10 o   81.935   10.807   0.5718   0.1388   0.4170   0.1854   0.7694   0.2094   67.126   17.131   93.372   14.424 -26.24604 22.39411 
1 1 1   26    7   11 o   48.641   15.349   0.2174   0.1341   0.2986   0.1853   0.1282   0.1944   55.719   18.091   43.995   17.775 11.72428 25.36195 
1 1 1   26    7   12 o   60.845   15.365   0.3595   0.1503   0.3720   0.2014   0.3438   0.2257   59.655   18.806   57.027   19.962 2.627949 27.42519 
1 1 1   26    7   13 o   44.160   16.327   0.1945   0.1534   0.2506   0.2051   0.1232   0.2311   48.287   18.644   42.110   18.310 6.176590 26.13111 
1 1 1   26    8    0 o   76.466   14.286   0.5197   0.1576   0.5197   0.1576   0.5197   0.1576   76.466   14.286   76.466   14.286 0.000000 0.000000 
1 1 1   26    8    1 o  311.933   4.7560   7.8265   0.2384   8.1191   0.3414   7.5479   0.3331  317.546   6.6900  306.164   6.7700 11.38208 9.517774 
1 1 1   26    8    2 o  359.791   4.9543   10.414   0.2864   10.119   0.4045   10.711   0.4057  354.419   7.1020  364.675   6.9231 -10.25674 9.918056 
1 1 1   26    8    3 o  181.869   5.7505   2.6626   0.1681   2.7374   0.2412   2.5920   0.2343  184.234   8.1461  179.273   8.1340 4.961090 11.51177 
1 1 1   26    8    4 o  403.367   5.2389   13.097   0.3396   12.757   0.4550   13.524   0.5102  397.796   7.1183  409.452   7.7535 -11.65613 10.52553 
1 1 1   26    8    5 o   93.550   8.8313   0.7138   0.1312   0.8180   0.1782   0.5904   0.1939   99.760   11.314   83.771   14.952 15.98923 18.74999 
1 1 1   26    8    6 f  154.911   6.1557   1.9358   0.1532   2.1699   0.2173   1.7042   0.2162  163.538   8.2946  144.681   9.3474 18.85648 12.49695 
1 1 1   26    8    7 o   52.657   13.215   0.2371   0.1116   0.3389   0.1524   0.1193   0.1640   62.699   15.271   44.033   16.751 18.66567 22.66711 
1 1 1   26    8    8 o   67.021   11.806   0.3812   0.1225   0.2361   0.1756   0.5188   0.1710   53.309   17.622   77.685   14.225 -24.37567 22.64709 
1 1 1   26    8    9 o  128.397   7.6135   1.3517   0.1564   1.5873   0.2226   1.1221   0.2198  138.153   10.096  115.189   12.051 22.96461 15.72127 
1 1 1   26    8   10 o  131.684   8.5187   1.4413   0.1793   1.4705   0.2531   1.4120   0.2540  130.792   12.183  127.914   12.519 2.877670 17.46824 
1 1 1   26    8   11 f   40.260   14.815   0.1302   0.1261   0.3552   0.1803  -0.0848   0.1763   60.301   17.548   32.088   14.781 28.21301 22.94392 
1 1 1   26    8   12 o   42.515   14.843   0.1643   0.1247   0.2715   0.1780   0.0610   0.1748   51.964   17.752   37.839   16.183 14.12584 24.02075 
1 1 1   26    8   13 o   43.477   15.933   0.1920   0.1456   0.3062   0.2030   0.0711   0.2089   51.275   18.810   38.407   17.027 12.86871 25.37198 
1 1 1   26    9    0 o  107.856   10.503   0.9664   0.1781   0.9664   0.1781   0.9664   0.1781  107.856   10.503  107.856   10.503 0.000000 0.000000 
1 1 1   26    9    1 o  224.621   5.1272   4.0598   0.1851   4.0205   0.2602   4.1000   0.2633  223.371   7.2492  225.569   7.2633 -2.198166 10.26186 
1 1 1   26    9    2 o  170.860   6.0106   2.3506   0.1650   2.5587   0.2206   2.0861   0.2487  178.142   7.7063  160.404   9.6931 17.73805 12.38321 
1 1 1   26    9    3 o  389.265   5.2201   12.197   0.3265   12.426   0.4727   11.987   0.4517  392.543   7.4928  385.580   7.2893 6.963318 10.45354 
1 1 1   26    9    4 o  236.842   6.2545   4.5207   0.2380   4.5518   0.3268   4.4855   0.3475  237.344   8.5679  235.512   9.1809 1.832825 12.55774 
1 1 1   26    9    5 o  181.003   5.6941   2.6405   0.1656   2.5858   0.2313   2.6982   0.2373  178.843   8.0478  182.683   8.0827 -3.840240 11.40595 
1 1 1   26    9    6 o  238.482   5.8283   4.5890   0.2234   5.0726   0.3186   4.1217   0.3132  250.288   7.9219  225.449   8.6451 24.83957 11.72575 
1 1 1   26    9    7 o  103.273   7.7452   0.8704   0.1276   0.8399   0.1763   0.9038   0.1849  100.634   11.085  104.399   11.199 -3.765434 15.75677 
1 1 1   26    9    8 o  168.544   6.6074   2.3060   0.1790   2.3086   0.2531   2.3034   0.2530  167.502   9.4431  167.311   9.4495 0.1912079 13.35910 
1 1 1   26    9    9 o   77.143   10.461   0.5034   0.1263   0.3363   0.1764   0.6795   0.1810   60.781   17.255   88.686   13.097 -27.90479 21.66201 
1 1 1   26    9   10 o   54.970   14.617   0.2757   0.1314   0.4344   0.1801   0.0955   0.1920   68.185   16.597   42.559   17.487 25.62594 24.10959 
1 1 1   26    9   11 o   73.731   12.470   0.4859   0.1425   0.3341   0.2042   0.6301   0.1989   57.963   18.997   81.959   15.674 -23.99553 24.62838 
1 1 1   26    9   12 o   36.107   14.654   0.0835   0.1327   0.2644   0.1900  -0.0887   0.1855   51.021   18.272   31.979   14.880 19.04218 23.56385 
1 1 1   26   10    0 o  401.558   6.8551   13.008   0.4421   13.008   0.4421   13.008   0.4421  401.558   6.8551  401.558   6.8551 0.000000 0.000000 
1 1 1   26   10    1 o  107.295   7.4768   0.9328   0.1281   0.6289   0.1740   1.2924   0.1893   87.118   12.812  126.125   9.4080 -39.00762 15.89511 
1 1 1   26   10    2 o  106.833   7.4366   0.9249   0.1269   1.0103   0.1776   0.8360   0.1813  111.308   10.037  100.932   11.377 10.37569 15.17173 
1 1 1   26   10    3 o  176.945   5.8235   2.5222   0.1656   2.4537   0.2393   2.5852   0.2294  174.265   8.5450  178.936   7.9771 -4.671295 11.68979 
1 1 1   26   10    4 o  248.205   5.9614   4.9659   0.2378   4.8305   0.3679   5.0632   0.3116  244.218   9.3731  250.345   7.7462 -6.127655 12.15971 
1 1 1   26   10    5 o   99.360   8.0827   0.8043   0.1279   0.7842   0.1777   0.8259   0.1844   97.401   11.580   99.964   11.697 -2.563843 16.45942 
1 1 1   26   10    6 o  103.235   8.0346   0.8695   0.1322   0.8686   0.1900   0.8704   0.1842  102.302   11.772  102.517   11.371 -0.2142563 16.36693 
1 1 1   26   10    7 o   95.018   8.7270   0.7422   0.1318   0.7316   0.1834   0.7537   0.1895   93.219   12.561   94.559   12.798 -1.340050 17.93185 
1 1 1   26   10    8 o   66.996   12.310   0.3858   0.1277   0.3930   0.1772   0.3780   0.1840   66.267   16.660   64.848   17.328 1.419159 24.03803 
1 1 1   26   10    9 o   40.554   15.092   0.1194   0.1315   0.0669   0.1918   0.1659   0.1807   41.511   17.306   46.953   17.647 -5.442272 24.71654 
1 1 1   26   10   10 f   84.462   10.330   0.6097   0.1373   0.6830   0.1932   0.5350   0.1951   87.250   14.274   75.709   16.502 11.54034 21.81903 
1 1 1   26   10   11 o   93.305   10.339   0.7520   0.1524   0.7115   0.2092   0.7977   0.2225   87.165   15.505   92.361   15.542 -5.196152 21.95401 
1 1 1   26   10   12 o   47.549   16.047   0.2246   0.1455   0.0810   0.1992   0.3887   0.2129   39.735   17.138   59.139   19.400 -19.40399 25.88602 
1 1 1   26   11    0 o  141.737   9.5358   1.6476   0.2149   1.6476   0.2149   1.6476   0.2149  141.737   9.5358  141.737   9.5358 0.000000 0.000000 
1 1 1   26   11    1 o  180.709   5.8915   2.6308   0.1711   2.7992   0.2549   2.4926   0.2308  186.137   8.5203  175.687   8.1760 10.44971 11.80858 
1 1 1   26   11    2 o  139.332   6.3957   1.5651   0.1432   1.6615   0.2081   1.4783   0.1973  143.036   9.1021  134.875   9.1591 8.160538 12.91265 
1 1 1   26   11    3 o   94.352   8.8364   0.7266   0.1324   0.7516   0.1903   0.7031   0.1844   95.199   12.758   92.010   12.820 3.188812 18.08659 
1 1 1   26   11    4 o  164.872   6.0094   2.1927   0.1592   2.4864   0.2249   1.8974   0.2255  175.304   7.9817  152.689   9.2330 22.61569 12.20477 
1 1 1   26   11    5 o   99.109   8.0937   0.8014   0.1278   0.9934   0.1747   0.5804   0.1874  110.018   9.9892   82.670   14.643 27.34888 17.72550 
1 1 1   26   11    6 o  125.640   7.7616   1.2863   0.1559   1.0286   0.2170   1.5615   0.2242  111.051   12.371  137.809   10.198 -26.75874 16.03207 
1 1 1   26   11    7 o  106.743   8.1238   0.9344   0.1383   1.0350   0.1968   0.8363   0.1944  111.419   11.142   99.601   12.414 11.81803 16.68106 
1 1 1   26   11    8 o   71.687   11.510   0.4388   0.1281   0.6213   0.1843   0.2681   0.1782   84.512   14.063   55.217   17.721 29.29529 22.62293 
1 1 1   26   11    9 o   82.885   11.253   0.5882   0.1460   0.6210   0.2103   0.5576   0.2029   82.550   16.432   77.976   16.694 4.573936 23.42423 
1 1 1   26   11   10 o   40.297   14.978   0.1244   0.1294  -0.0428   0.1823   0.2944   0.1838   34.688   15.605   55.844   18.003 -21.15587 23.82497 
1 1 1   26   11   11 o   75.464   12.425   0.5121   0.1454   0.5674   0.2049   0.4560   0.2065   76.039   17.172   66.927   18.553 9.112106 25.28037 
1 1 1   26   11   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   26   12    0 o  176.168   8.1895   2.5265   0.2307   2.5265   0.2307   2.5265   0.2307  176.168   8.1895  176.168   8.1895 0.000000 0.000000 
1 1 1   26   12    1 o  176.312   5.6583   2.5051   0.1603   2.4872   0.2283   2.5225   0.2252  175.413   8.0978  176.674   7.9324 -1.260635 11.33568 
1 1 1   26   12    2 f  130.828   6.4858   1.3810   0.1364   1.4907   0.2025   1.2900   0.1844  135.306   9.3731  125.861   9.1806 9.445679 13.12014 
1 1 1   26   12    3 o   72.994   9.7698   0.4401   0.1117   0.5371   0.1601   0.3480   0.1560   80.075   12.881   63.741   15.398 16.33416 20.07562 
1 1 1   26   12    4 o  151.387   6.1393   1.8505   0.1494   2.0448   0.2190   1.6815   0.2043  158.525   8.6274  143.654   8.8914 14.87090 12.38908 
1 1 1   26   12    5 o  122.384   8.2615   1.2220   0.1615   1.1463   0.2217   1.3076   0.2359  117.558   11.897  125.652   11.820 -8.094131 16.77087 
1 1 1   26   12    6 f   55.255   13.166   0.2636   0.1152   0.2512   0.1603   0.2768   0.1658   54.206   16.729   56.573   16.921 -2.367821 23.79501 
1 1 1   26   12    7 o   50.624   13.413   0.2232   0.1109   0.1589   0.1532   0.2938   0.1606   45.655   16.401   57.635   16.501 -11.97990 23.26521 
1 1 1   26   12    8 o   40.030   14.996   0.1122   0.1303   0.0146   0.1819   0.2151   0.1867   38.105   16.405   51.044   18.128 -12.93975 24.44874 
1 1 1   26   12    9 o   52.850   14.477   0.2520   0.1266   0.0733   0.1794   0.4289   0.1786   40.644   16.825   68.140   16.487 -27.49554 23.55603 
1 1 1   26   12   10 o   46.314   14.999   0.1924   0.1275   0.0173   0.1726   0.4022   0.1890   36.517   15.851   64.550   17.693 -28.03297 23.75508 
1 1 1   26   12   11 f   44.969   15.792   0.1859   0.1413   0.4790   0.2045  -0.0820   0.1955   68.277   18.276   33.415   15.454 34.86196 23.93393 
1 1 1   26   13    0 o   24.040   15.341   0.0156   0.1316   0.0156   0.1316   0.0156   0.1316   24.040   15.341   24.040   15.341 0.000000 0.000000 
1 1 1   26   13    1 o  142.878   6.0817   1.6470   0.1396   1.7198   0.1957   1.5715   0.1993  145.493   8.4073  138.950   8.9721 6.543900 12.29560 
1 1 1   26   13    2 o   35.081   12.964   0.0799   0.0967   0.1288   0.1396   0.0349   0.1341   43.076   15.630   35.418   14.591 7.658375 21.38155 
1 1 1   26   13    3 o   46.265   13.217   0.1804   0.1032   0.3099   0.1483   0.0589   0.1436   60.037   15.318   38.014   15.308 22.02336 21.65559 
1 1 1   26   13    4 o  221.535   5.5695   3.9624   0.1983   3.8640   0.2955   4.0430   0.2674  218.091   8.4316  223.352   7.4503 -5.261414 11.25165 
1 1 1   26   13    5 o  108.956   8.6231   0.9729   0.1497   0.9642   0.2243   0.9799   0.2011  107.035   13.332  108.465   11.725 -1.430428 17.75416 
1 1 1   26   13    6 o   90.418   8.8242   0.6747   0.1266   0.9631   0.1886   0.4381   0.1708  107.448   11.079   70.671   15.468 36.77701 19.02622 
1 1 1   26   13    7 o  120.703   8.0991   1.1976   0.1562   1.0310   0.2290   1.3425   0.2136  109.890   13.235  126.849   10.572 -16.95994 16.93950 
1 1 1   26   13    8 o  150.645   7.3993   1.8584   0.1791   1.9506   0.2505   1.7619   0.2562  152.710   10.269  144.620   11.109 8.090485 15.12811 
1 1 1   26   13    9 o   40.785   15.345   0.1214   0.1367   0.0066   0.2033   0.2160   0.1846   39.062   17.075   50.304   18.011 -11.24218 24.81880 
1 1 1   26   13   10 o   33.293   14.203   0.0261   0.1341  -0.1632   0.1953   0.1947   0.1844   31.295   14.784   47.777   17.853 -16.48250 23.17945 
1 1 1   26   14    0 o  409.770   7.0209   13.609   0.4620   13.609   0.4620   13.609   0.4620  409.770   7.0209  409.770   7.0209 0.000000 0.000000 
1 1 1   26   14    1 o   95.307   7.3097   0.7393   0.1111   0.7310   0.1545   0.7481   0.1598   94.161   10.387   95.213   10.627 -1.051361 14.85957 
1 1 1   26   14    2 o  155.792   5.7026   1.9592   0.1428   2.1853   0.2057   1.7490   0.1983  164.206   7.7939  146.555   8.4578 17.65167 11.50130 
1 1 1   26   14    3 o  116.707   7.1165   1.1072   0.1328   0.9726   0.1952   1.2233   0.1813  108.357   11.379  122.216   9.3006 -13.85966 14.69599 
1 1 1   26   14    4 o  122.292   7.8049   1.2197   0.1526   1.1669   0.2126   1.2758   0.2191  118.644   11.288  124.167   11.097 -5.523056 15.82932 
1 1 1   26   14    5 o   45.896   14.102   0.1776   0.1141   0.2746   0.1696   0.0975   0.1541   56.332   17.175   41.287   16.099 15.04550 23.54068 
1 1 1   26   14    6 o   96.729   9.0154   0.7736   0.1385   0.6968   0.1978   0.8476   0.1941   89.926   14.155  100.117   12.322 -10.19186 18.76694 
1 1 1   26   14    7 f  153.827   7.3153   1.9324   0.1808   1.8436   0.2584   2.0175   0.2531  148.445   10.910  155.717   10.171 -7.272736 14.91586 
1 1 1   26   14    8 o   79.432   10.500   0.5351   0.1307   0.4009   0.1857   0.6668   0.1841   65.939   17.309   87.428   13.539 -21.48950 21.97525 
1 1 1   26   14    9 o   45.977   14.928   0.1860   0.1262   0.1512   0.1848   0.2165   0.1728   45.569   17.667   49.783   17.463 -4.214336 24.84041 
1 1 1   26   14   10 o   51.451   18.725   0.2486   0.2006   0.3021   0.2651   0.1770   0.3068   55.689   21.272   50.708   21.555 4.981598 30.28359 
1 1 1   26   15    0 o   38.548   18.595   0.1863   0.1338   0.1863   0.1338   0.1863   0.1338   38.548   18.595   38.548   18.595 0.000000 0.000000 
1 1 1   26   15    1 o  249.905   5.5081   5.0420   0.2212   5.0302   0.2942   5.0573   0.3356  249.152   7.3469  249.510   8.3690 -0.3582001 11.13634 
1 1 1   26   15    2 o  134.286   6.4195   1.4589   0.1385   1.7269   0.2017   1.2194   0.1906  145.444   8.6672  121.840   9.8197 23.60484 13.09756 
1 1 1   26   15    3 o  158.196   5.9594   2.0239   0.1515   2.4101   0.2181   1.6637   0.2106  172.215   7.8803  142.497   9.2475 29.71823 12.14967 
1 1 1   26   15    4 o  122.961   7.1720   1.2318   0.1411   1.1292   0.1862   1.3701   0.2162  116.946   10.004  128.712   10.548 -11.76596 14.53733 
1 1 1   26   15    5 o  116.585   7.3697   1.1104   0.1374   1.1357   0.1964   1.0861   0.1922  116.916   10.568  114.311   10.582 2.605247 14.95516 
1 1 1   26   15    6 o   99.782   9.1138   0.8244   0.1445   0.6771   0.1917   1.0184   0.2200   88.586   13.926  109.546   12.734 -20.96050 18.87004 
1 1 1   26   15    7 o   47.674   14.626   0.1972   0.1227   0.2593   0.1742   0.1360   0.1730   54.300   17.530   44.759   17.163 9.540726 24.53309 
1 1 1   26   15    8 o   66.086   13.125   0.3849   0.1345   0.4267   0.1825   0.3351   0.1989   68.067   16.789   60.095   18.648 7.972225 25.09251 
1 1 1   26   15    9 o   87.412   10.974   0.6588   0.1508   0.9916   0.2159   0.3420   0.2106  106.195   12.918   59.414   19.284 46.78105 23.21110 
1 1 1   26   16    0 f   79.223   12.596   0.5571   0.1482   0.5571   0.1482   0.5571   0.1482   79.223   12.596   79.223   12.596 0.000000 0.000000 
1 1 1   26   16    1 o  208.638   5.5367   3.5169   0.1856   3.5946   0.2624   3.4391   0.2626  210.372   7.7623  205.721   7.9444 4.650406 11.10709 
1 1 1   26   16    2 o  160.421   5.7760   2.0808   0.1489   2.2940   0.2089   1.8605   0.2123  168.022   7.7357  150.823   8.7988 17.19893 11.71583 
1 1 1   26   16    3 o  153.108   5.9032   1.8970   0.1452   2.0641   0.2066   1.7337   0.2042  159.015   8.1138  145.503   8.7737 13.51251 11.95039 
1 1 1   26   16    4 o  148.778   6.3922   1.7948   0.1528   1.8368   0.2196   1.7555   0.2128  149.519   9.1839  146.189   9.1043 3.329437 12.93180 
1 1 1   26   16    5 o  127.169   7.2510   1.3207   0.1476   1.2225   0.2055   1.4252   0.2120  121.199   10.660  131.134   10.140 -9.934372 14.71254 
1 1 1   26   16    6 o   92.473   8.4464   0.7064   0.1241   0.6388   0.1748   0.7753   0.1763   86.294   13.010   95.759   11.700 -9.465607 17.49689 
1 1 1   26   16    7 o   79.233   10.560   0.5312   0.1311   0.4304   0.1794   0.6469   0.1921   68.912   16.429   85.853   14.438 -16.94102 21.87144 
1 1 1   26   16    8 o   74.755   11.100   0.4807   0.1293   0.5038   0.1839   0.4581   0.1818   74.216   15.901   70.453   16.369 3.762581 22.82007 
1 1 1   26   17    0 o  101.443   12.590   0.8966   0.1967   0.8966   0.1967   0.8966   0.1967  101.443   12.590  101.443   12.590 0.000000 0.000000 
1 1 1   26   17    1 f  150.625   5.7469   1.8348   0.1391   1.8860   0.1998   1.7867   0.1938  151.989   8.2109  147.928   8.1835 4.061020 11.59263 
1 1 1   26   17    2 o   67.990   10.944   0.3894   0.1155   0.5098   0.1643   0.2716   0.1624   77.139   13.759   56.044   16.748 21.09527 21.67476 
1 1 1   26   17    3 o  115.904   7.0696   1.0951   0.1310   1.2196   0.1893   0.9805   0.1816  121.571   9.7723  108.690   10.529 12.88115 14.36489 
1 1 1   26   17    4 o   99.859   7.7905   0.8174   0.1240   0.7441   0.1741   0.8930   0.1768   94.048   11.775  103.500   10.787 -9.452225 15.96887 
1 1 1   26   17    5 o   79.984   10.059   0.5351   0.1264   0.7065   0.1869   0.3906   0.1717   90.924   13.177   66.242   16.249 24.68244 20.92040 
1 1 1   26   17    6 o   67.343   12.119   0.3906   0.1263   0.6000   0.1816   0.1941   0.1759   82.999   14.119   49.257   17.585 33.74198 22.55184 
1 1 1   26   17    7 o   52.224   14.203   0.2434   0.1223   0.2856   0.1794   0.2067   0.1673   56.142   17.756   49.434   17.191 6.708679 24.71496 
1 1 1   26   17    8 o   84.205   38.114   1.1777   1.1072   1.1777   1.1072   0.0000   0.0000   84.205   38.114  ?   ?  0.000000 38.11409 
1 1 1   26   18    0 o   47.903   18.338   0.2669   0.1333   0.2669   0.1333   0.2669   0.1333   47.903   18.338   47.903   18.338 0.000000 0.000000 
1 1 1   26   18    1 o   71.483   9.6275   0.4255   0.1078   0.4183   0.1564   0.4320   0.1488   69.487   14.475   70.924   13.545 -1.436958 19.82414 
1 1 1   26   18    2 o  191.227   6.0896   2.9615   0.1871   2.8679   0.2647   3.0550   0.2646  187.385   8.7909  193.499   8.5088 -6.113510 12.23435 
1 1 1   26   18    3 o  201.204   6.1965   3.2811   0.2004   3.5780   0.2935   3.0221   0.2741  209.223   8.7304  192.230   8.8744 16.99284 12.44893 
1 1 1   26   18    4 o  131.925   6.7613   1.4178   0.1429   1.5310   0.2052   1.3113   0.1991  136.241   9.4284  125.863   9.9218 10.37729 13.68711 
1 1 1   26   18    5 o   71.328   11.029   0.4315   0.1223   0.3517   0.1814   0.4981   0.1657   62.516   17.412   75.586   14.162 -13.07012 22.44347 
1 1 1   26   18    6 o   39.011   14.535   0.1073   0.1221   0.0055   0.1705   0.2145   0.1748   36.552   15.809   50.549   17.576 -13.99739 23.64013 
1 1 1   26   18    7 o   70.694   32.879   0.2312   0.9040   0.2312   0.9040   0.0000   0.0000   70.694   32.879  ?   ?  0.000000 32.87900 
1 1 1   26   19    0 o   53.906   20.548   0.3451   0.1676   0.3451   0.1676   0.3451   0.1676   53.906   20.548   53.906   20.548 0.000000 0.000000 
1 1 1   26   19    1 o   56.950   11.003   0.2759   0.0971   0.2525   0.1449   0.2949   0.1307   53.981   15.740   58.220   14.114 -4.238918 21.14073 
1 1 1   26   19    2 o   67.986   10.766   0.3897   0.1137   0.3351   0.1537   0.4557   0.1690   61.750   15.507   72.282   15.041 -10.53214 21.60319 
1 1 1   26   19    3 o   57.538   10.816   0.2818   0.0963   0.3381   0.1380   0.2284   0.1345   62.223   14.124   51.358   15.218 10.86542 20.76252 
1 1 1   26   19    4 o   84.671   8.7144   0.5937   0.1169   0.6972   0.1667   0.4937   0.1639   90.816   11.695   75.339   14.056 15.47630 18.28489 
1 1 1   26   19    5 o   59.629   13.786   0.3137   0.1295   0.2983   0.1866   0.3280   0.1797   57.691   18.091   60.179   17.523 -2.487240 25.18586 
1 1 1   26   20    0 o   52.732   16.400   0.2969   0.1218   0.2969   0.1218   0.2969   0.1218   52.732   16.400   52.732   16.400 0.000000 0.000000 
1 1 1   26   20    1 o   67.883   9.6727   0.3856   0.1025   0.3122   0.1458   0.4574   0.1442   59.578   15.188   73.095   12.737 -13.51754 19.82170 
1 1 1   26   20    2 o   84.821   8.4340   0.5940   0.1134   0.5096   0.1748   0.6553   0.1491   76.439   14.765   88.447   10.708 -12.00880 18.23896 
1 1 1   26   20    3 o   92.086   8.8681   0.7021   0.1296   0.7084   0.1835   0.6958   0.1830   91.054   12.905   90.187   13.006 0.8674088 18.32192 
1 1 1   26   20    4 o   45.861   21.420  -0.2375   0.3902  -0.2375   0.3902   0.0000   0.0000   45.861   21.420  ?   ?  0.000000 21.41997 
1 1 1   26   21    0 o   72.799   45.122   1.8478   1.0515   1.8478   1.0515   1.8478   1.0515   72.799   45.122   72.799   45.122 0.000000 0.000000 
1 1 1   27    1    0 o  926.611   6.2349   69.049   0.9283   69.049   0.9283   69.049   0.9283  926.611   6.2349  926.611   6.2349 0.000000 0.000000 
1 1 1   27    1    1 o  567.544   4.3165   25.892   0.3937   25.337   0.5533   26.461   0.5602  561.306   6.1341  573.628   6.0776 -12.32227 8.635109 
1 1 1   27    1    2 o  473.464   4.3876   18.020   0.3338   17.748   0.4731   18.290   0.4711  469.766   6.2666  476.885   6.1480 -7.119354 8.778862 
1 1 1   27    1    3 o  215.104   5.0891   3.7204   0.1759   3.6641   0.2499   3.7757   0.2477  213.391   7.2869  216.625   7.1155 -3.233902 10.18475 
1 1 1   27    1    4 o  484.612   5.0132   18.885   0.3904   19.017   0.5455   18.747   0.5590  486.111   6.9835  482.628   7.2070 3.482910 10.03547 
1 1 1   27    1    5 o  241.437   5.9231   4.6904   0.2298   4.9011   0.3153   4.4518   0.3356  246.659   7.9558  235.006   8.8863 11.65230 11.92733 
1 1 1   27    1    6 o  208.504   6.9371   3.5020   0.2324   3.4063   0.2811   3.7089   0.4134  205.505   8.5115  213.689   12.087 -8.184006 14.78305 
1 1 1   27    1    7 o  284.698   5.8508   6.5286   0.2677   6.3665   0.3383   6.8000   0.4378  280.921   7.4936  289.996   9.3935 -9.075043 12.01633 
1 1 1   27    1    8 o   82.141   9.8201   0.5549   0.1271   0.5811   0.1659   0.5178   0.1976   83.449   12.777   77.869   16.315 5.580780 20.72241 
1 1 1   27    1    9 o  234.261   5.7770   4.4313   0.2175   4.4127   0.2885   4.4558   0.3310  233.325   7.6933  234.145   8.7977 -0.8203430 11.68708 
1 1 1   27    1   10 o   37.452   14.399   0.0844   0.1219   0.1403   0.1591   0.0049   0.1898   44.699   16.608   38.871   16.748 5.827282 23.58642 
1 1 1   27    1   11 o   50.532   15.715   0.2270   0.1412   0.2709   0.1777   0.1521   0.2323   54.813   17.709   48.721   19.520 6.091991 26.35596 
1 1 1   27    1   12 o   94.863   11.682   0.7906   0.1743   1.0915   0.2382   0.4438   0.2558  109.905   13.792   64.788   21.263 45.11689 25.34444 
1 1 1   27    1   13 o   66.238   14.965   0.4317   0.1555   0.3262   0.2062   0.5708   0.2369   54.645   19.082   71.306   19.911 -16.66119 27.57901 
1 1 1   27    1   14 o   44.914   15.855   0.2157   0.1426   0.2340   0.1908   0.1926   0.2146   45.821   17.900   43.607   18.254 2.214626 25.56592 
1 1 1   27    1   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   27    2    0 o  344.904   6.8940   9.5795   0.3818   9.5795   0.3818   9.5795   0.3818  344.904   6.8940  344.904   6.8940 0.000000 0.000000 
1 1 1   27    2    1 o  327.681   4.8810   8.6327   0.2570   8.0844   0.3614   9.1939   0.3656  316.998   7.0944  338.073   6.7297 -21.07501 9.778488 
1 1 1   27    2    2 o  173.944   5.7936   2.4333   0.1619   2.4452   0.2335   2.4222   0.2248  174.285   8.3372  173.474   8.0638 0.8116150 11.59887 
1 1 1   27    2    3 o  285.792   5.3483   6.5685   0.2456   6.7906   0.3465   6.3439   0.3483  290.467   7.4223  280.731   7.7203 9.735840 10.70954 
1 1 1   27    2    4 f  185.642   5.3883   2.7720   0.1607   2.7522   0.2261   2.7923   0.2286  184.880   7.6105  186.219   7.6381 -1.338150 10.78241 
1 1 1   27    2    5 o  121.890   7.4468   1.2012   0.1452   1.0462   0.1898   1.4196   0.2253  113.339   10.543  132.150   10.701 -18.81119 15.02221 
1 1 1   27    2    6 o  257.254   5.6586   5.3276   0.2339   5.2424   0.3202   5.4250   0.3426  254.971   7.8148  259.324   8.2207 -4.352829 11.34244 
1 1 1   27    2    7 o  181.383   5.9412   2.6509   0.1732   3.0199   0.2447   2.2807   0.2451  193.391   7.8737  167.678   9.1312 25.71359 12.05708 
1 1 1   27    2    8 o  146.584   6.7292   1.7352   0.1585   1.8883   0.2172   1.5608   0.2318  152.374   8.9107  138.138   10.522 14.23621 13.78788 
1 1 1   27    2    9 o  122.062   8.0456   1.2151   0.1569   1.3612   0.2136   1.0438   0.2313  128.599   10.426  111.682   13.140 16.91718 16.77404 
1 1 1   27    2   10 o  135.092   7.3810   1.4916   0.1596   1.4843   0.2167   1.5003   0.2361  133.757   10.156  134.098   11.053 -0.3403778 15.01077 
1 1 1   27    2   11 f   46.948   15.493   0.1921   0.1357   0.1210   0.1748   0.3002   0.2154   43.226   17.056   57.178   19.528 -13.95243 25.92776 
1 1 1   27    2   12 o   67.876   16.415   0.4470   0.1771   0.6685   0.2541   0.2380   0.2469   80.464   19.791   51.522   20.292 28.94175 28.34524 
1 1 1   27    2   13 o   69.761   14.560   0.4743   0.1580   0.5623   0.2146   0.3702   0.2334   72.266   18.420   56.838   20.261 15.42806 27.38283 
1 1 1   27    2   14 o   41.655   15.395   0.1797   0.1364   0.2977   0.1863   0.0433   0.2002   49.862   18.061   35.989   16.255 13.87241 24.29855 
1 1 1   27    3    0 o   64.884   21.184   0.4340   0.1956   0.4340   0.1956   0.4340   0.1956   64.884   21.184   64.884   21.184 0.000000 0.000000 
1 1 1   27    3    1 o  392.465   5.3442   12.386   0.3371   12.450   0.4715   12.320   0.4820  393.316   7.4602  391.244   7.6658 2.071350 10.69674 
1 1 1   27    3    2 o  223.052   6.0354   4.0021   0.2163   4.3406   0.3223   3.7246   0.2918  232.157   8.6397  215.063   8.4441 17.09396 12.08087 
1 1 1   27    3    3 o  349.723   4.9071   9.8355   0.2758   9.9513   0.3729   9.6957   0.4097  351.655   6.5990  347.047   7.3462 4.607513 9.874827 
1 1 1   27    3    4 o   77.922   10.614   0.4991   0.1295   0.3729   0.1695   0.6756   0.2005   66.456   16.055   90.231   14.303 -23.77531 21.50175 
1 1 1   27    3    5 o  486.612   5.7190   19.058   0.4472   19.655   0.6745   18.590   0.5974  493.669   8.5025  480.263   7.7405 13.40604 11.49818 
1 1 1   27    3    6 f   41.724   14.084   0.1323   0.1121   0.1195   0.1613   0.1443   0.1558   44.299   16.670   45.793   16.527 -1.493904 23.47416 
1 1 1   27    3    7 o   76.909   9.9020   0.4871   0.1195   0.4223   0.1681   0.5534   0.1701   70.467   15.282   81.306   13.488 -10.83936 20.38278 
1 1 1   27    3    8 o  243.207   5.8164   4.7728   0.2273   4.8927   0.3116   4.6365   0.3323  245.806   7.8891  239.096   8.6495 6.709854 11.70688 
1 1 1   27    3    9 o  125.369   8.3060   1.2847   0.1664   1.4764   0.2296   1.0728   0.2414  133.690   10.781  112.879   13.582 20.81053 17.34049 
1 1 1   27    3   10 o   60.932   13.441   0.3251   0.1281   0.6438   0.1865   0.0409   0.1762   86.174   13.947   39.189   16.478 46.98492 21.58861 
1 1 1   27    3   11 o   39.865   14.732   0.1208   0.1249   0.1948   0.1702   0.0346   0.1837   47.990   17.282   38.628   16.557 9.362907 23.93290 
1 1 1   27    3   12 o   67.255   14.043   0.4220   0.1469   0.2104   0.2040   0.6495   0.2116   48.495   18.629   81.735   16.675 -33.24044 25.00175 
1 1 1   27    3   13 o   60.388   15.172   0.3648   0.1471   0.8140   0.2086  -0.0790   0.2073   91.707   14.647   33.628   15.675 58.07875 21.45341 
1 1 1   27    3   14 o   44.321   15.626   0.2156   0.1385   0.1078   0.1965   0.3219   0.1951   38.220   16.745   50.663   18.464 -12.44357 24.92628 
1 1 1   27    4    0 f  104.215   12.171   0.9114   0.1966   0.9114   0.1966   0.9114   0.1966  104.215   12.171  104.215   12.171 0.000000 0.000000 
1 1 1   27    4    1 o  135.373   7.8719   1.4804   0.1705   1.7338   0.2363   1.2051   0.2463  146.303   10.111  121.473   12.812 24.82972 16.32118 
1 1 1   27    4    2 o  169.645   6.7496   2.3161   0.1840   2.2593   0.2315   2.4137   0.3032  167.242   8.6435  172.605   10.989 -5.362793 13.98110 
1 1 1   27    4    3 o  532.232   6.3088   22.797   0.5396   23.136   0.6599   22.113   0.9371  535.972   7.6622  523.305   11.144 12.66779 13.52395 
1 1 1   27    4    4 o  549.723   5.1990   24.312   0.4593   24.620   0.6376   23.980   0.6621  552.874   7.1767  545.570   7.5520 7.303345 10.41813 
1 1 1   27    4    5 o  236.588   5.3683   4.5050   0.2041   4.3104   0.2848   4.7104   0.2926  231.221   7.6650  241.725   7.5334 -10.50443 10.74724 
1 1 1   27    4    6 o  137.671   6.5930   1.5278   0.1459   1.2931   0.1986   1.8027   0.2149  126.022   9.8860  149.068   9.0144 -23.04579 13.37876 
1 1 1   27    4    7 o  161.404   6.2151   2.1013   0.1612   1.9982   0.2227   2.2147   0.2336  156.836   8.8745  165.147   8.8338 -8.310883 12.52166 
1 1 1   27    4    8 f  325.216   6.2026   8.5448   0.3242   8.3772   0.4620   8.7073   0.4549  321.062   8.9545  327.452   8.6454 -6.390228 12.44699 
1 1 1   27    4    9 o   54.063   14.111   0.2538   0.1239  -0.0263   0.1705   0.5669   0.1803   35.496   15.575   81.165   14.349 -45.66837 21.17700 
1 1 1   27    4   10 o   27.104   12.296  -0.0566   0.1160  -0.0826   0.1567  -0.0250   0.1726   30.951   14.137   35.265   15.563 -4.313774 21.02541 
1 1 1   27    4   11 o  123.143   8.6297   1.2687   0.1697   1.3310   0.2345   1.2002   0.2459  123.978   11.917  116.628   13.360 7.349380 17.90247 
1 1 1   27    4   12 o   45.863   15.326   0.1965   0.1327   0.2524   0.1947   0.1480   0.1813   50.963   18.465   43.561   17.314 7.402267 25.31206 
1 1 1   27    4   13 o   56.617   15.205   0.3239   0.1413   0.3861   0.1962   0.2569   0.2035   58.951   18.561   49.331   18.688 9.619743 26.33891 
1 1 1   27    4   14 f   48.102   18.753   0.3029   0.2091   0.2005   0.3089   0.3894   0.2841   43.268   19.795   50.431   21.047 -7.163197 28.89323 
1 1 1   27    5    0 o  126.134   12.187   1.3202   0.2417   1.3202   0.2417   1.3202   0.2417  126.134   12.187  126.134   12.187 0.000000 0.000000 
1 1 1   27    5    1 o  220.561   6.1491   3.9144   0.2179   4.0007   0.2766   3.7730   0.3540  222.889   7.7225  216.271   10.185 6.617813 12.78131 
1 1 1   27    5    2 o  268.995   6.9245   5.8253   0.2993   5.9363   0.3637   5.5923   0.5269  271.427   8.3383  262.988   12.469 8.439026 14.99979 
1 1 1   27    5    3 o  281.118   5.5077   6.3587   0.2488   6.3059   0.3598   6.4070   0.3444  279.733   8.0042  282.009   7.6004 -2.275452 11.03780 
1 1 1   27    5    4 o  308.798   4.8221   7.6714   0.2393   7.4935   0.3371   7.8521   0.3397  304.999   6.8772  312.225   6.7714 -7.225555 9.651314 
1 1 1   27    5    5 o  212.465   5.4776   3.6343   0.1870   3.6589   0.2600   3.6079   0.2692  212.990   7.5970  211.465   7.9214 1.525314 10.97558 
1 1 1   27    5    6 o  314.267   4.9909   7.9523   0.2521   8.0867   0.3552   7.8161   0.3577  316.594   6.9821  311.220   7.1522 5.373657 9.995141 
1 1 1   27    5    7 o  364.891   5.7074   10.738   0.3347   10.663   0.4808   10.808   0.4661  362.888   8.2447  365.453   7.9372 -2.565674 11.44440 
1 1 1   27    5    8 o  198.816   6.9012   3.2008   0.2205   3.3549   0.3369   3.0854   0.2916  202.297   10.397  194.575   9.3271 7.722366 13.96780 
1 1 1   27    5    9 o  129.129   7.3735   1.3618   0.1524   1.2870   0.2103   1.4443   0.2210  124.444   10.620  131.920   10.514 -7.475937 14.94363 
1 1 1   27    5   10 o   84.618   9.9690   0.6034   0.1330   0.4393   0.1827   0.7882   0.1939   69.293   16.620   95.446   12.977 -26.15272 21.08575 
1 1 1   27    5   11 o   68.565   12.370   0.4178   0.1313   0.5589   0.1847   0.2737   0.1866   77.749   15.330   53.876   18.175 23.87288 23.77680 
1 1 1   27    5   12 o   42.294   14.983   0.1596   0.1275   0.3784   0.1832  -0.0457   0.1775   60.938   17.673   33.202   15.118 27.73592 23.25751 
1 1 1   27    5   13 o   49.508   15.423   0.2511   0.1359   0.2276   0.1849   0.2786   0.2004   46.965   17.808   50.400   18.654 -3.435234 25.78946 
1 1 1   27    6    0 f  121.416   11.512   1.2224   0.2200   1.2224   0.2200   1.2224   0.2200  121.416   11.512  121.416   11.512 0.000000 0.000000 
1 1 1   27    6    1 o  298.905   5.3148   7.1876   0.2553   7.0131   0.3796   7.3316   0.3449  295.024   8.0076  301.737   7.1133 -6.712494 10.71077 
1 1 1   27    6    2 o  172.708   6.1928   2.4010   0.1719   2.2461   0.2594   2.5222   0.2295  166.543   9.7339  176.904   8.0726 -10.36072 12.64582 
1 1 1   27    6    3 o  482.387   4.7714   18.719   0.3699   18.437   0.5475   18.956   0.5016  478.388   7.1222  485.191   6.4339 -6.802338 9.597905 
1 1 1   27    6    4 o  213.217   5.7648   3.6602   0.1975   3.6133   0.2753   3.7100   0.2836  211.637   8.0947  214.435   8.2290 -2.797562 11.54295 
1 1 1   27    6    5 o  186.530   5.6144   2.8022   0.1683   2.8859   0.2395   2.7205   0.2366  189.079   7.8811  183.565   8.0193 5.513565 11.24376 
1 1 1   27    6    6 f  167.763   6.0189   2.2693   0.1623   2.3499   0.2281   2.1868   0.2309  170.443   8.3285  164.132   8.7846 6.311356 12.10509 
1 1 1   27    6    7 o  276.253   5.5922   6.1573   0.2483   6.3006   0.3587   6.0255   0.3439  278.849   8.0055  272.738   7.8469 6.111298 11.20993 
1 1 1   27    6    8 o   97.251   8.7857   0.7770   0.1358   0.7251   0.1926   0.8284   0.1916   92.601   13.325   99.453   12.246 -6.852135 18.09779 
1 1 1   27    6    9 o   44.846   15.047   0.1650   0.1279   0.5103   0.1903  -0.1197   0.1727   75.782   16.120   31.449   14.538 44.33346 21.70710 
1 1 1   27    6   10 o   34.443   13.931   0.0567   0.1195  -0.0006   0.1583   0.1326   0.1823   34.741   15.130   44.531   17.469 -9.790173 23.11002 
1 1 1   27    6   11 o  108.930   9.3919   1.0064   0.1628   1.2293   0.2250   0.7615   0.2358  118.592   11.970   89.499   17.020 29.09217 20.80790 
1 1 1   27    6   12 o   39.645   14.901   0.1295   0.1288   0.1830   0.1848   0.0788   0.1797   45.712   17.683   39.185   16.568 6.527008 24.23219 
1 1 1   27    6   13 o   50.931   15.291   0.2692   0.1352  -0.0067   0.1830   0.6004   0.2005   33.873   15.396   75.011   17.025 -41.13787 22.95410 
1 1 1   27    7    0 f  421.075   7.3223   14.297   0.4951   14.297   0.4951   14.297   0.4951  421.075   7.3223  421.075   7.3223 0.000000 0.000000 
1 1 1   27    7    1 o   90.331   9.2985   0.6654   0.1330   0.7010   0.2004   0.6373   0.1779   91.932   14.006   87.759   13.011 4.173439 19.11711 
1 1 1   27    7    2 o  232.333   5.7081   4.3448   0.2131   4.5983   0.3218   4.1467   0.2844  238.773   8.3864  226.803   7.8040 11.96974 11.45574 
1 1 1   27    7    3 o  164.505   6.4518   2.1798   0.1706   2.1973   0.2573   2.1661   0.2278  164.614   9.7706  163.592   8.6960 1.021744 13.07998 
1 1 1   27    7    4 o  173.771   6.1131   2.4326   0.1707   2.4244   0.2455   2.4404   0.2375  173.004   8.8604  173.834   8.5029 -0.8298035 12.28030 
1 1 1   27    7    5 o   78.070   9.7438   0.5012   0.1196   0.2703   0.1673   0.7424   0.1710   56.908   16.995   94.922   11.439 -38.01446 20.48608 
1 1 1   27    7    6 o  226.980   5.5533   4.1540   0.2026   4.0834   0.2894   4.2217   0.2836  224.622   8.0184  228.453   7.7244 -3.831116 11.13378 
1 1 1   27    7    7 o   32.299   13.610   0.0137   0.1206   0.0869   0.1609  -0.0800   0.1821   41.444   16.363   34.562   15.567 6.881607 22.58505 
1 1 1   27    7    8 o  101.695   8.8834   0.8513   0.1437   0.9755   0.2003   0.7196   0.2063  108.001   11.730   91.592   14.500 16.40829 18.65094 
1 1 1   27    7    9 o  123.061   7.6064   1.2432   0.1497   1.1996   0.2103   1.2879   0.2131  119.475   11.078  123.952   10.808 -4.477402 15.47681 
1 1 1   27    7   10 o  100.355   9.4474   0.8472   0.1506   0.7604   0.2120   0.9356   0.2139   92.136   14.818  103.428   13.169 -11.29105 19.82396 
1 1 1   27    7   11 o   83.148   10.610   0.5992   0.1385   0.4754   0.1938   0.7286   0.1981   69.852   17.344   89.365   14.277 -19.51232 22.46416 
1 1 1   27    7   12 o   59.746   14.917   0.3463   0.1428   0.2454   0.1959   0.4608   0.2086   49.917   18.451   65.955   18.776 -16.03840 26.32403 
1 1 1   27    7   13 o   37.911   17.935  -0.0509   0.2893  -0.4745   0.4145   0.3514   0.4039   36.006   17.940   51.185   23.108 -15.17834 29.25427 
1 1 1   27    8    0 o  169.932   8.5493   2.3476   0.2321   2.3476   0.2321   2.3476   0.2321  169.932   8.5493  169.932   8.5493 0.000000 0.000000 
1 1 1   27    8    1 o  251.962   5.3552   5.1095   0.2168   5.3143   0.3144   4.9237   0.2994  256.745   7.6210  247.138   7.5390 9.606796 10.71992 
1 1 1   27    8    2 o  163.037   6.1644   2.1408   0.1615   2.0282   0.2300   2.2504   0.2269  158.215   9.0831  166.770   8.4937 -8.554825 12.43563 
1 1 1   27    8    3 o  336.040   5.2885   9.0910   0.2856   8.9761   0.3929   9.2197   0.4158  333.611   7.3289  338.050   7.6544 -4.438904 10.59734 
1 1 1   27    8    4 o  427.098   4.9114   14.686   0.3371   14.868   0.5001   14.534   0.4563  429.238   7.2504  424.529   6.6888 4.708466 9.864529 
1 1 1   27    8    5 o  266.378   5.6659   5.7200   0.2425   5.9899   0.3604   5.4966   0.3279  272.098   8.2432  260.741   7.8249 11.35727 11.36565 
1 1 1   27    8    6 o  180.536   5.9980   2.6313   0.1740   3.0847   0.2648   2.2868   0.2308  195.016   8.4503  167.671   8.5962 27.34572 12.05417 
1 1 1   27    8    7 o  155.880   6.3835   1.9667   0.1599   1.8994   0.2296   2.0300   0.2228  152.260   9.4296  157.609   8.8339 -5.349640 12.92114 
1 1 1   27    8    8 o   70.934   11.821   0.4283   0.1300   0.2886   0.1848   0.5653   0.1830   57.467   17.996   80.679   14.652 -23.21200 23.20669 
1 1 1   27    8    9 o   43.841   14.961   0.1585   0.1265   0.2668   0.1856   0.0645   0.1728   54.872   18.116   39.974   16.527 14.89772 24.52149 
1 1 1   27    8   10 o   94.620   10.478   0.7636   0.1567   0.6392   0.2272   0.8762   0.2163   82.260   17.714   99.363   13.926 -17.10334 22.53228 
1 1 1   27    8   11 o  147.013   7.8146   1.8038   0.1840   2.0004   0.2725   1.6392   0.2493  151.884   11.246  137.284   11.404 14.59937 16.01647 
1 1 1   27    8   12 o   42.001   15.238   0.1600   0.1327   0.2920   0.1901   0.0347   0.1852   52.879   18.333   36.889   16.207 15.99017 24.46922 
1 1 1   27    9    0 o   51.625   19.565   0.2949   0.1524   0.2949   0.1524   0.2949   0.1524   51.625   19.565   51.625   19.565 0.000000 0.000000 
1 1 1   27    9    1 o  234.825   5.1470   4.4386   0.1942   4.7032   0.2777   4.1853   0.2717  241.520   7.1556  227.805   7.4230 13.71564 10.31030 
1 1 1   27    9    2 o  129.279   6.5816   1.3506   0.1363   1.3142   0.1974   1.3837   0.1883  127.087   9.7415  130.535   9.0344 -3.448105 13.28596 
1 1 1   27    9    3 o  346.493   5.0731   9.6669   0.2825   9.7198   0.3990   9.6137   0.4000  347.079   7.1535  345.167   7.2110 1.912018 10.15732 
1 1 1   27    9    4 o   77.842   9.9690   0.4993   0.1218   0.4651   0.1693   0.5361   0.1754   74.062   14.747   79.780   14.204 -5.717461 20.47511 
1 1 1   27    9    5 o   97.246   8.3667   0.7718   0.1295   0.7330   0.1819   0.8115   0.1843   93.893   12.358   99.001   11.818 -5.108559 17.09933 
1 1 1   27    9    6 o   58.440   12.271   0.2909   0.1116   0.3216   0.1549   0.2577   0.1608   60.964   15.712   55.124   16.709 5.839378 22.93631 
1 1 1   27    9    7 o   51.607   14.521   0.2299   0.1255   0.3437   0.1815   0.1255   0.1737   62.466   17.421   44.782   17.194 17.68402 24.47709 
1 1 1   27    9    8 o   93.330   8.7856   0.7210   0.1302   0.7768   0.1880   0.6696   0.1805   95.516   12.555   88.356   13.109 7.159027 18.15191 
1 1 1   27    9    9 o  131.126   8.4083   1.4236   0.1762   1.4144   0.2648   1.4309   0.2361  128.105   13.045  129.867   11.432 -1.761719 17.34538 
1 1 1   27    9   10 o   77.129   12.179   0.5218   0.1459   0.6823   0.2226   0.4008   0.1933   85.483   16.805   64.571   17.967 20.91175 24.60153 
1 1 1   27    9   11 o   48.326   15.870   0.2181   0.1425   0.2584   0.2010   0.1774   0.2020   52.092   18.778   46.766   18.373 5.325733 26.27115 
1 1 1   27    9   12 o   58.302   15.896   0.3462   0.1530   0.4082   0.2224   0.2904   0.2109   59.853   19.835   51.905   19.153 7.947979 27.57300 
1 1 1   27   10    0 o  127.114   9.2439   1.3282   0.1865   1.3282   0.1865   1.3282   0.1865  127.114   9.2439  127.114   9.2439 0.000000 0.000000 
1 1 1   27   10    1 o  264.094   4.9558   5.6151   0.2103   5.6149   0.3001   5.6153   0.2948  263.817   7.0791  263.847   6.9537 -0.2947998E-01 9.923049 
1 1 1   27   10    2 o   96.904   8.2543   0.7644   0.1273   0.5974   0.1812   0.9270   0.1789   84.489   13.828  106.381   10.605 -21.89196 17.42605 
1 1 1   27   10    3 o  152.324   6.1038   1.8711   0.1494   1.8608   0.2107   1.8815   0.2119  151.376   8.6993  152.219   8.6976 -0.8426514 12.30150 
1 1 1   27   10    4 o  161.363   6.9480   2.1039   0.1802   2.4742   0.2626   1.7747   0.2476  174.339   9.4091  147.311   10.530 27.02817 14.12121 
1 1 1   27   10    5 o   35.238   13.515   0.0711   0.1073   0.0331   0.1499   0.1110   0.1536   36.915   15.337   42.618   16.215 -5.702663 22.31882 
1 1 1   27   10    6 o   76.031   10.076   0.4808   0.1201   0.5975   0.1623   0.3397   0.1785   84.250   12.353   62.343   17.238 21.90738 21.20753 
1 1 1   27   10    7 o   59.947   12.189   0.3089   0.1134   0.3451   0.1562   0.2684   0.1650   62.567   15.590   55.545   16.941 7.021603 23.02325 
1 1 1   27   10    8 o   49.702   14.193   0.2169   0.1190   0.2371   0.1696   0.1973   0.1669   52.392   17.322   49.052   17.167 3.339828 24.38799 
1 1 1   27   10    9 o   57.888   13.604   0.2994   0.1244   0.3151   0.1813   0.2854   0.1711   58.347   17.749   55.842   17.289 2.504967 24.77751 
1 1 1   27   10   10 o   46.224   14.946   0.1907   0.1266   0.1073   0.1792   0.2737   0.1788   42.158   17.057   54.116   17.780 -11.95842 24.63859 
1 1 1   27   10   11 o   61.833   13.930   0.3571   0.1351   0.3389   0.1907   0.3754   0.1914   57.846   18.309   60.812   18.179 -2.966129 25.80101 
1 1 1   27   11    0 o   66.199   17.011   0.4230   0.1564   0.4230   0.1564   0.4230   0.1564   66.199   17.011   66.199   17.011 0.000000 0.000000 
1 1 1   27   11    1 o  137.201   6.3570   1.5184   0.1402   1.4529   0.1972   1.5853   0.1992  133.606   9.2426  139.648   8.9242 -6.042603 12.84785 
1 1 1   27   11    2 o  144.197   6.3555   1.6777   0.1473   1.8071   0.2159   1.5652   0.2014  149.061   9.0562  138.685   9.0871 10.37656 12.82931 
1 1 1   27   11    3 o  178.368   5.9680   2.5670   0.1711   2.6801   0.2528   2.4716   0.2323  181.836   8.6527  174.685   8.2753 7.150833 11.97289 
1 1 1   27   11    4 o   61.590   13.735   0.3244   0.1325   0.2485   0.1885   0.3986   0.1862   55.293   18.259   67.792   17.096 -12.49927 25.01366 
1 1 1   27   11    5 o  139.401   7.0328   1.5783   0.1570   1.6030   0.2149   1.5500   0.2300  139.845   9.6231  137.242   10.508 2.603119 14.24866 
1 1 1   27   11    6 o   52.924   13.014   0.2420   0.1099   0.1751   0.1582   0.3044   0.1528   47.535   16.707   58.980   15.804 -11.44501 22.99788 
1 1 1   27   11    7 o   40.462   13.939   0.1288   0.1098   0.2008   0.1530   0.0523   0.1578   49.116   16.460   38.317   15.811 10.79865 22.82371 
1 1 1   27   11    8 o   59.913   13.076   0.3154   0.1224   0.4680   0.1845   0.1957   0.1635   71.919   16.336   48.620   16.991 23.29843 23.57033 
1 1 1   27   11    9 o   62.232   13.601   0.3459   0.1322   0.4534   0.1880   0.2406   0.1860   69.862   16.923   52.272   18.132 17.58934 24.80243 
1 1 1   27   11   10 o   51.538   15.277   0.2460   0.1356   0.2400   0.1875   0.2524   0.1962   51.372   18.177   52.439   18.589 -1.067554 25.99976 
1 1 1   27   11   11 o   45.531   15.881   0.1936   0.1428   0.2599   0.1944   0.1157   0.2105   51.207   18.463   42.867   18.018 8.339874 25.79790 
1 1 1   27   12    0 o  160.070   8.2012   2.0935   0.2097   2.0935   0.2097   2.0935   0.2097  160.070   8.2012  160.070   8.2012 0.000000 0.000000 
1 1 1   27   12    1 o  143.617   5.9506   1.6642   0.1373   1.6353   0.1916   1.6946   0.1969  141.826   8.4453  144.367   8.5271 -2.540512 12.00138 
1 1 1   27   12    2 o  103.189   7.2768   0.8654   0.1199   0.7537   0.1712   0.9728   0.1679   95.439   11.391  108.977   9.6890 -13.53856 14.95414 
1 1 1   27   12    3 o  186.732   6.0996   2.8163   0.1830   2.7450   0.2591   2.8872   0.2586  183.846   8.7715  188.602   8.5309 -4.756287 12.23588 
1 1 1   27   12    4 o   95.607   8.8784   0.7500   0.1348   0.7805   0.1913   0.7199   0.1901   96.558   12.633   92.520   13.157 4.038704 18.23963 
1 1 1   27   12    5 f  134.939   7.0282   1.4810   0.1519   1.8833   0.2206   1.1184   0.2094  151.623   9.0954  116.012   11.379 35.61103 14.56751 
1 1 1   27   12    6 o   59.398   12.614   0.3044   0.1167   0.3852   0.1634   0.2203   0.1667   66.113   15.625   51.447   17.179 14.66574 23.22212 
1 1 1   27   12    7 o   81.514   9.9787   0.5568   0.1280   0.7210   0.1843   0.4037   0.1779   91.785   12.845   66.995   16.607 24.78922 20.99474 
1 1 1   27   12    8 o   54.903   14.621   0.2697   0.1313   0.0501   0.1804   0.5173   0.1915   39.732   16.689   75.589   16.250 -35.85721 23.29317 
1 1 1   27   12    9 o   76.248   11.772   0.5041   0.1396   0.4798   0.1994   0.5276   0.1955   71.456   17.502   75.541   16.561 -4.084503 24.09564 
1 1 1   27   12   10 o   78.688   11.340   0.5420   0.1393   0.5281   0.2001   0.5549   0.1939   73.983   17.166   76.537   16.264 -2.554253 23.64743 
1 1 1   27   13    0 o  165.962   8.8545   2.2607   0.2346   2.2607   0.2346   2.2607   0.2346  165.962   8.8545  165.962   8.8545 0.000000 0.000000 
1 1 1   27   13    1 o  207.643   6.0833   3.4822   0.2030   3.4510   0.3009   3.5082   0.2749  206.061   9.0882  207.976   8.2266 -1.915649 12.25856 
1 1 1   27   13    2 o  107.099   7.6643   0.9343   0.1310   0.9744   0.1895   0.8975   0.1814  108.623   11.011  104.215   10.995 4.409019 15.56035 
1 1 1   27   13    3 o  127.511   7.0823   1.3211   0.1446   1.5341   0.2008   1.0921   0.2082  136.939   9.1784  114.824   11.438 22.11418 14.66528 
1 1 1   27   13    4 o  142.819   6.2591   1.6510   0.1437   1.6392   0.2026   1.6628   0.2037  141.500   8.9566  142.523   8.9393 -1.023453 12.65431 
1 1 1   27   13    5 o   30.123   12.728   0.0115   0.1059   0.1190   0.1451  -0.1113   0.1550   42.165   15.819   29.899   13.804 12.26540 20.99547 
1 1 1   27   13    6 o  127.011   7.9115   1.3222   0.1607   1.6121   0.2306   1.0485   0.2240  139.351   10.371  111.263   12.759 28.08855 16.44289 
1 1 1   27   13    7 o  144.956   7.0700   1.7144   0.1647   1.6952   0.2403   1.7315   0.2262  142.456   10.570  144.363   9.8085 -1.906967 14.42004 
1 1 1   27   13    8 o   92.039   10.022   0.7129   0.1458   0.7235   0.2026   0.7016   0.2100   90.661   14.390   88.785   15.271 1.875496 20.98236 
1 1 1   27   13    9 o   99.190   10.773   0.8408   0.1690   0.7060   0.2331   0.9900   0.2453   86.885   17.302  105.006   14.958 -18.12104 22.87176 
1 1 1   27   13   10 o   57.374   28.139  -0.2520   0.8850  -0.2520   0.8850   0.0000   0.0000   57.374   28.139  ?   ?  0.000000 28.13936 
1 1 1   27   14    0 o   39.676   18.820   0.1972   0.1364   0.1972   0.1364   0.1972   0.1364   39.676   18.820   39.676   18.820 0.000000 0.000000 
1 1 1   27   14    1 o  162.769   6.2395   2.1422   0.1632   2.2700   0.2300   2.0128   0.2316  166.865   8.6082  156.931   9.2236 9.933731 12.61648 
1 1 1   27   14    2 o  139.847   6.0385   1.5813   0.1357   1.4915   0.1925   1.6699   0.1913  135.041   8.9228  143.070   8.3569 -8.028793 12.22513 
1 1 1   27   14    3 o  142.247   6.0648   1.6371   0.1386   2.0034   0.2052   1.3295   0.1880  156.718   8.1773  127.293   9.2550 29.42524 12.35003 
1 1 1   27   14    4 o   41.901   13.581   0.1433   0.1045   0.3617   0.1529  -0.0478   0.1431   64.363   15.053   31.329   13.978 33.03388 20.54265 
1 1 1   27   14    5 f   96.031   9.3410   0.7632   0.1423   0.8791   0.2119   0.6679   0.1921  101.716   13.279   88.174   14.029 13.54253 19.31741 
1 1 1   27   14    6 o  201.193   6.0871   3.2858   0.1968   3.5357   0.2912   3.0756   0.2670  207.595   8.7281  193.683   8.5798 13.91214 12.23896 
1 1 1   27   14    7 o   33.574   13.731   0.0438   0.1177   0.0171   0.1648   0.0716   0.1680   36.702   15.705   40.155   16.413 -3.453030 22.71651 
1 1 1   27   14    8 o   70.181   13.078   0.4330   0.1421   0.5313   0.1878   0.3012   0.2173   76.586   15.781   57.573   19.612 19.01213 25.17280 
1 1 1   27   14    9 o  102.716   10.411   0.9020   0.1695   0.7674   0.2272   1.0707   0.2544   91.019   16.126  108.746   14.956 -17.72720 21.99322 
1 1 1   27   15    0 o  186.155   7.7844   2.8393   0.2319   2.8393   0.2319   2.8393   0.2319  186.155   7.7844  186.155   7.7844 0.000000 0.000000 
1 1 1   27   15    1 o  215.267   5.2551   3.7423   0.1818   3.6452   0.2508   3.8497   0.2639  211.942   7.3638  217.753   7.5408 -5.811508 10.53993 
1 1 1   27   15    2 o  211.702   5.8299   3.6246   0.1983   3.6049   0.2702   3.6476   0.2920  210.526   7.9878  211.570   8.5884 -1.044205 11.72883 
1 1 1   27   15    3 o  137.529   6.5507   1.5333   0.1448   1.6357   0.2111   1.4423   0.1989  141.108   9.3624  132.455   9.4071 8.653595 13.27205 
1 1 1   27   15    4 o   39.259   13.899   0.1152   0.1097   0.1574   0.1558   0.0739   0.1543   45.870   16.534   39.602   15.895 6.267761 22.93548 
1 1 1   27   15    5 o   64.870   12.484   0.3620   0.1254   0.7458   0.1850   0.0358   0.1706   93.739   12.602   38.607   16.224 55.13213 20.54329 
1 1 1   27   15    6 o   60.563   13.027   0.3196   0.1230   0.2752   0.1642   0.3764   0.1857   55.779   16.878   64.539   17.475 -8.760887 24.29519 
1 1 1   27   15    7 o  139.448   7.7678   1.5991   0.1734   1.3844   0.2489   1.8013   0.2416  127.535   12.298  146.782   10.310 -19.24722 16.04740 
1 1 1   27   15    8 o   44.764   15.038   0.1719   0.1277   0.0482   0.1729   0.3207   0.1896   38.603   16.283   58.522   18.217 -19.91911 24.43325 
1 1 1   27   16    0 o  171.177   8.4013   2.4162   0.2298   2.4162   0.2298   2.4162   0.2298  171.177   8.4013  171.177   8.4013 0.000000 0.000000 
1 1 1   27   16    1 f   72.471   9.7276   0.4372   0.1104   0.4814   0.1562   0.3929   0.1562   75.038   13.444   67.255   14.847 7.783607 20.02963 
1 1 1   27   16    2 o  155.957   6.1215   1.9695   0.1534   1.6200   0.2089   2.3785   0.2260  140.447   9.3095  170.858   8.2319 -30.41127 12.42707 
1 1 1   27   16    3 o  179.293   5.7631   2.6018   0.1660   2.6579   0.2320   2.5428   0.2378  180.613   7.9932  176.538   8.3810 4.074677 11.58155 
1 1 1   27   16    4 o  132.444   6.9911   1.4296   0.1483   1.4621   0.2015   1.3912   0.2189  133.171   9.4799  129.467   10.614 3.703522 14.23116 
1 1 1   27   16    5 o  120.221   7.4474   1.1826   0.1432   1.1219   0.2045   1.2409   0.2005  115.809   11.128  122.175   10.306 -6.366341 15.16758 
1 1 1   27   16    6 o   50.869   14.294   0.2276   0.1217   0.1958   0.1695   0.2613   0.1748   49.086   17.291   54.573   17.554 -5.486881 24.64011 
1 1 1   27   16    7 o   50.360   15.174   0.2257   0.1329   0.3568   0.1893   0.0980   0.1868   62.008   17.959   42.859   17.386 19.14992 24.99617 
1 1 1   27   17    0 o   46.598   19.421   0.2652   0.1453   0.2652   0.1453   0.2652   0.1453   46.598   19.421   46.598   19.421 0.000000 0.000000 
1 1 1   27   17    1 o   35.649   13.374   0.0817   0.1037   0.0596   0.1445   0.1052   0.1488   37.817   15.310   41.457   15.914 -3.639771 22.08292 
1 1 1   27   17    2 o  135.122   6.2389   1.4793   0.1355   1.7301   0.1949   1.2449   0.1884  145.414   8.3759  122.903   9.6175 22.51038 12.75353 
1 1 1   27   17    3 o  134.656   6.4973   1.4709   0.1406   1.7341   0.2032   1.2292   0.1947  145.398   8.7368  121.911   10.029 23.48660 13.30100 
1 1 1   27   17    4 o  129.692   7.0807   1.3723   0.1470   1.4273   0.2167   1.3255   0.2001  131.153   10.367  126.532   9.9198 4.621483 14.34871 
1 1 1   27   17    5 o   50.180   14.161   0.2202   0.1192   0.3323   0.1718   0.1162   0.1654   60.857   16.945   43.076   16.712 17.78077 23.79940 
1 1 1   27   17    6 o  106.012   8.8406   0.9329   0.1492   1.2777   0.2274   0.6723   0.1978  122.813   11.665   87.429   14.589 35.38360 18.67906 
1 1 1   27   18    0 o   54.099   19.525   0.3366   0.1556   0.3366   0.1556   0.3366   0.1556   54.099   19.525   54.099   19.525 0.000000 0.000000 
1 1 1   27   18    1 o   66.709   10.219   0.3736   0.1061   0.3117   0.1474   0.4400   0.1527   59.652   15.301   71.431   13.805 -11.77840 20.60816 
1 1 1   27   18    2 f   75.963   9.7441   0.4809   0.1162   0.5620   0.1601   0.3906   0.1690   81.293   12.665   66.547   15.998 14.74592 20.40481 
1 1 1   27   18    3 o   74.882   9.5389   0.4676   0.1122   0.4865   0.1600   0.4493   0.1574   75.035   13.774   71.923   14.118 3.112366 19.72461 
1 1 1   27   18    4 o  134.042   7.4271   1.4699   0.1594   1.4878   0.2244   1.4517   0.2264  133.668   10.530  131.921   10.773 1.746780 15.06460 
1 1 1   27   18    5 o  101.541   11.460   0.8728   0.1837   1.2167   0.2423   0.4077   0.2818  119.354   12.835   66.294   22.336 53.06011 25.76073 
1 1 1   27   19    0 o   39.495   18.220   0.2019   0.1272   0.2019   0.1272   0.2019   0.1272   39.495   18.220   39.495   18.220 0.000000 0.000000 
1 1 1   27   19    1 o   70.695   10.350   0.4200   0.1141   0.6829   0.1687   0.1984   0.1549   89.923   11.972   49.129   16.559 40.79351 20.43363 
1 1 1   27   19    2 o   64.069   10.096   0.3460   0.1005   0.2907   0.1428   0.4002   0.1415   57.433   15.226   67.958   13.431 -10.52436 20.30328 
1 1 1   27   19    3 o  112.972   10.399   1.0645   0.1867   1.4969   0.2913   0.7634   0.2431  132.346   13.906   92.677   16.949 39.66885 21.92414 
1 1 1   27   19    4 o   65.737   30.574  -0.1195   0.7817  -0.1195   0.7817   0.0000   0.0000   65.737   30.574  ?   ?  0.000000 30.57373 
1 1 1   28    1    0 o  116.260   10.878   1.1173   0.1991   1.1173   0.1991   1.1173   0.1991  116.260   10.878  116.260   10.878 0.000000 0.000000 
1 1 1   28    1    1 o  363.659   5.0774   10.634   0.2967   10.627   0.4500   10.639   0.3947  363.371   7.7065  363.649   6.7538 -0.2776489 10.24715 
1 1 1   28    1    2 o   99.558   8.5946   0.8041   0.1362   0.9384   0.2066   0.7010   0.1810  107.144   12.217   92.351   12.522 14.79213 17.49428 
1 1 1   28    1    3 o  184.615   5.5978   2.7415   0.1661   2.5777   0.2452   2.8802   0.2257  178.889   8.5299  189.152   7.4258 -10.26248 11.30939 
1 1 1   28    1    4 o   54.612   12.087   0.2505   0.1033   0.2776   0.1458   0.2232   0.1463   57.526   15.449   52.335   15.949 5.191269 22.20434 
1 1 1   28    1    5 o  152.673   7.0657   1.8776   0.1734   1.5881   0.2420   2.1826   0.2484  139.760   10.860  164.178   9.4567 -24.41765 14.40052 
1 1 1   28    1    6 o  260.934   5.3515   5.4809   0.2244   5.6279   0.3169   5.3330   0.3178  264.178   7.4645  257.135   7.6910 7.043152 10.71772 
1 1 1   28    1    7 o  145.339   7.0102   1.7045   0.1637   1.5687   0.2270   1.8518   0.2364  138.724   10.256  150.872   9.8025 -12.14803 14.18684 
1 1 1   28    1    8 o  152.974   6.4865   1.8899   0.1595   2.0313   0.2209   1.7360   0.2305  158.030   8.7306  145.792   9.8950 12.23744 13.19604 
1 1 1   28    1    9 o   54.335   13.636   0.2547   0.1189   0.1803   0.1649   0.3351   0.1716   48.476   17.056   61.928   16.809 -13.45182 23.94636 
1 1 1   28    1   10 o  187.943   6.2279   2.8698   0.1881   2.5392   0.2595   3.2359   0.2730  175.400   9.2391  198.598   8.5551 -23.19771 12.59165 
1 1 1   28    1   11 o   51.315   14.302   0.2384   0.1223   0.3254   0.1739   0.1532   0.1721   58.901   17.262   45.067   17.158 13.83394 24.33867 
1 1 1   28    1   12 o   76.239   12.584   0.5250   0.1488   0.4515   0.2234   0.5836   0.1994   65.596   19.651   77.544   16.511 -11.94843 25.66697 
1 1 1   28    1   13 o   49.321   15.718   0.2459   0.1404   0.2576   0.1989   0.2342   0.1981   49.647   18.546   48.089   18.385 1.557228 26.11451 
1 1 1   28    1   14 o   43.453   15.573   0.2046   0.1381   0.2381   0.1902   0.1673   0.2007   45.286   17.819   41.309   17.491 3.976242 24.96861 
1 1 1   28    2    0 o  203.993   7.3966   3.3619   0.2417   3.3619   0.2417   3.3619   0.2417  203.993   7.3966  203.993   7.3966 0.000000 0.000000 
1 1 1   28    2    1 o  375.959   4.5643   11.364   0.2758   11.483   0.3926   11.249   0.3874  377.792   6.4673  373.918   6.4469 3.873749 9.131747 
1 1 1   28    2    2 o  535.155   4.5834   23.028   0.3942   22.590   0.5762   23.413   0.5404  529.823   6.7680  539.441   6.2333 -9.618591 9.201125 
1 1 1   28    2    3 o  252.226   5.6379   5.1179   0.2285   5.2277   0.3493   5.0358   0.3022  254.715   8.5333  250.075   7.5188 4.639877 11.37313 
1 1 1   28    2    4 o  274.599   5.7611   6.0679   0.2542   6.2336   0.3869   5.9420   0.3372  278.058   8.6589  271.572   7.7275 6.485992 11.60567 
1 1 1   28    2    5 o   65.582   11.245   0.3577   0.1142   0.2083   0.1700   0.4806   0.1542   51.924   17.350   75.917   13.118 -23.99339 21.75110 
1 1 1   28    2    6 o  265.967   5.7583   5.6974   0.2461   6.3742   0.3904   5.2508   0.3171  280.901   8.6476  255.087   7.7350 25.81425 11.60217 
1 1 1   28    2    7 o  123.783   7.6836   1.2429   0.1521   1.4206   0.2302   1.1052   0.2026  131.762   10.974  116.106   10.987 15.65562 15.52893 
1 1 1   28    2    8 o   91.224   9.3309   0.6835   0.1349   0.5080   0.1836   0.8893   0.1988   77.012   15.370  103.479   12.189 -26.46635 19.61670 
1 1 1   28    2    9 o  116.457   7.9484   1.1089   0.1479   0.9687   0.2071   1.2548   0.2112  107.525   12.200  123.054   10.790 -15.52890 16.28664 
1 1 1   28    2   10 o   89.079   9.7176   0.6638   0.1369   0.4898   0.1890   0.8554   0.1984   73.747   16.377   99.999   12.627 -26.25110 20.67915 
1 1 1   28    2   11 f   71.878   11.901   0.4527   0.1327   0.5170   0.1868   0.3874   0.1884   74.590   16.056   63.575   17.761 11.01566 23.94260 
1 1 1   28    2   12 o   59.779   15.054   0.3430   0.1445   0.4358   0.2019   0.2455   0.2070   65.068   18.455   50.677   18.920 14.39113 26.43058 
1 1 1   28    2   13 o   59.945   15.710   0.3664   0.1532   0.4282   0.2097   0.2956   0.2243   61.608   19.153   51.807   19.619 9.801365 27.41792 
1 1 1   28    2   14 o   35.410   14.938   0.0980   0.1455   0.1256   0.1927   0.0614   0.2220   38.558   16.742   36.908   16.847 1.649265 23.75058 
1 1 1   28    3    0 o  257.613   7.3218   5.3547   0.3026   5.3547   0.3026   5.3547   0.3026  257.613   7.3218  257.613   7.3218 0.000000 0.000000 
1 1 1   28    3    1 o   75.272   10.351   0.4655   0.1219   0.4513   0.1627   0.4837   0.1841   73.435   14.297   75.891   15.615 -2.455612 21.17179 
1 1 1   28    3    2 o  349.249   5.6255   9.8127   0.3157   9.8405   0.4224   9.7775   0.4752  349.575   7.5199  348.349   8.4891 1.225281 11.34084 
1 1 1   28    3    3 o  318.855   5.7445   8.1808   0.2943   8.0712   0.4158   8.2909   0.4167  316.477   8.1765  320.766   8.0839 -4.288422 11.49800 
1 1 1   28    3    4 o  293.872   5.0449   6.9482   0.2382   6.8293   0.3301   7.0773   0.3442  291.166   7.0556  296.386   7.2260 -5.220612 10.09930 
1 1 1   28    3    5 o  251.006   5.7351   5.0728   0.2313   5.3299   0.3528   4.8789   0.3064  256.962   8.5430  245.949   7.7526 11.01331 11.53625 
1 1 1   28    3    6 o   65.628   12.005   0.3607   0.1219   0.4058   0.1773   0.3202   0.1680   68.990   16.256   61.420   16.619 7.570038 23.24714 
1 1 1   28    3    7 o  141.148   6.7213   1.6087   0.1525   1.5347   0.2180   1.6796   0.2133  137.113   9.9599  143.612   9.2935 -6.499115 13.62234 
1 1 1   28    3    8 o  132.887   7.5720   1.4361   0.1610   1.5801   0.2245   1.2837   0.2311  138.768   10.139  124.562   11.680 14.20580 15.46684 
1 1 1   28    3    9 o  117.483   9.0933   1.1369   0.1703   1.3300   0.2335   0.9170   0.2491  126.180   11.645  103.007   15.530 23.17273 19.41111 
1 1 1   28    3   10 o   35.648   14.270   0.0647   0.1240   0.2066   0.1804  -0.0623   0.1707   50.003   17.816   33.273   15.022 16.72943 23.30325 
1 1 1   28    3   11 o   33.982   14.656   0.0165   0.1457  -0.3007   0.2132   0.2944   0.1995   29.419   14.292   55.624   18.792 -26.20467 23.60929 
1 1 1   28    3   12 o   34.991   14.920   0.0434   0.1478   0.1871   0.2175  -0.0799   0.2015   47.163   18.892   33.972   15.703 13.19096 24.56619 
1 1 1   28    3   13 o   40.556   16.041   0.1416   0.1549   0.1767   0.2197   0.1068   0.2185   44.649   18.559   41.216   17.863 3.432861 25.75908 
1 1 1   28    3   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   28    4    0 o  539.674   9.0241   23.495   0.7821   23.495   0.7821   23.495   0.7821  539.674   9.0241  539.674   9.0241 0.000000 0.000000 
1 1 1   28    4    1 o  189.585   6.7919   2.8935   0.2069   2.8794   0.2816   2.9100   0.3050  188.968   9.2746  189.649   10.044 -0.6808167 13.67139 
1 1 1   28    4    2 o  325.930   5.3709   8.5465   0.2813   8.4427   0.3785   8.6746   0.4205  323.773   7.2746  328.111   7.9744 -4.337921 10.79403 
1 1 1   28    4    3 o   60.777   13.017   0.3106   0.1233   0.3556   0.1665   0.2559   0.1835   64.845   16.059   56.476   17.968 8.368832 24.09879 
1 1 1   28    4    4 o  119.167   7.3520   1.1489   0.1401   1.1980   0.2036   1.1048   0.1931  121.262   10.551  116.434   10.432 4.828751 14.83785 
1 1 1   28    4    5 o   33.199   13.108   0.0501   0.1033   0.0028   0.1411   0.1047   0.1515   34.356   14.611   42.369   16.107 -8.013271 21.74666 
1 1 1   28    4    6 o  198.650   5.5963   3.1798   0.1787   3.2414   0.2539   3.1194   0.2515  200.282   7.8875  196.465   7.9646 3.817245 11.20928 
1 1 1   28    4    7 o  357.163   5.3768   10.287   0.3086   11.337   0.4521   9.3703   0.4223  374.320   7.5164  340.235   7.7230 34.08493 10.77688 
1 1 1   28    4    8 o  102.558   8.1409   0.8603   0.1331   0.7866   0.1840   0.9411   0.1926   96.999   12.066  106.416   11.445 -9.417488 16.63070 
1 1 1   28    4    9 o  165.479   7.4080   2.2321   0.1970   2.3538   0.2779   2.1091   0.2793  168.518   10.310  159.154   10.989 9.363983 15.06848 
1 1 1   28    4   10 o   82.753   10.024   0.5789   0.1306   0.5534   0.1792   0.6078   0.1907   78.757   14.699   82.498   14.934 -3.741020 20.95455 
1 1 1   28    4   11 o   65.295   13.938   0.3900   0.1418   0.5489   0.2041   0.2417   0.1972   75.619   17.186   51.462   18.590 24.15694 25.31631 
1 1 1   28    4   12 o   52.140   15.735   0.2655   0.1429   0.1142   0.2026   0.4152   0.2015   42.430   17.746   63.066   18.608 -20.63572 25.71346 
1 1 1   28    4   13 o   48.789   15.938   0.2485   0.1438   0.7227   0.2002  -0.2563   0.2066   84.861   15.241   28.307   13.822 56.55428 20.57546 
1 1 1   28    5    0 o   57.794   20.358   0.3566   0.1716   0.3566   0.1716   0.3566   0.1716   57.794   20.358   57.794   20.358 0.000000 0.000000 
1 1 1   28    5    1 o  394.150   5.3343   12.499   0.3379   12.289   0.4596   12.747   0.4984  390.584   7.3226  397.731   7.7976 -7.147766 10.69682 
1 1 1   28    5    2 o  431.324   5.0986   14.968   0.3534   15.201   0.4882   14.711   0.5122  434.417   6.9938  427.293   7.4592 7.124786 10.22512 
1 1 1   28    5    3 o  215.872   5.7719   3.7514   0.2002   3.6461   0.2960   3.8402   0.2718  212.571   8.6660  218.246   7.7510 -5.675095 11.62660 
1 1 1   28    5    4 o  159.296   5.9542   2.0437   0.1524   2.2841   0.2206   1.8240   0.2109  168.234   8.1593  150.032   8.7838 18.20222 11.98873 
1 1 1   28    5    5 o  374.176   4.8043   11.271   0.2889   11.204   0.4081   11.338   0.4090  372.715   6.8142  374.937   6.7874 -2.221680 9.617787 
1 1 1   28    5    6 o  255.145   5.2965   5.2461   0.2172   5.3931   0.3123   5.1086   0.3022  258.306   7.5243  251.410   7.4790 6.896317 10.60896 
1 1 1   28    5    7 o  114.021   7.3515   1.0570   0.1340   1.2378   0.1950   0.8952   0.1844  122.856   9.9615  104.049   11.207 18.80659 14.99411 
1 1 1   28    5    8 o  123.021   8.7101   1.2408   0.1711   1.1893   0.2345   1.2994   0.2502  119.208   12.423  124.553   12.675 -5.345024 17.74767 
1 1 1   28    5    9 o   54.165   14.351   0.2589   0.1269   0.3265   0.1748   0.1836   0.1845   60.242   17.204   48.919   17.937 11.32273 24.85407 
1 1 1   28    5   10 o   46.388   15.422   0.1868   0.1344   0.0843   0.1974   0.2753   0.1835   42.514   17.627   54.880   18.008 -12.36618 25.19900 
1 1 1   28    5   11 o   53.188   15.805   0.2672   0.1450   0.2090   0.2105   0.3198   0.1999   49.422   18.938   57.064   18.802 -7.641560 26.68640 
1 1 1   28    5   12 o   58.318   15.457   0.3331   0.1472   0.1826   0.2106   0.4768   0.2058   46.388   18.586   67.598   18.438 -21.20911 26.18025 
1 1 1   28    5   13 o   58.773   15.202   0.3588   0.1447   0.2010   0.2085   0.5052   0.2008   44.723   18.284   66.688   18.223 -21.96524 25.81422 
1 1 1   28    6    0 o  102.441   10.962   0.8769   0.1752   0.8769   0.1752   0.8769   0.1752  102.441   10.962  102.441   10.962 0.000000 0.000000 
1 1 1   28    6    1 o  318.139   4.9434   8.1431   0.2527   8.0146   0.3678   8.2579   0.3478  315.380   7.2580  320.190   6.7597 -4.810425 9.918303 
1 1 1   28    6    2 o  142.920   6.6891   1.6455   0.1536   1.4318   0.2150   1.8684   0.2196  132.714   10.157  151.868   9.0399 -19.15382 13.59750 
1 1 1   28    6    3 f  243.356   5.4028   4.7674   0.2113   4.9898   0.3054   4.5633   0.2926  248.734   7.6408  237.863   7.6550 10.87064 10.81580 
1 1 1   28    6    4 o  308.884   4.9316   7.6803   0.2448   7.7311   0.3490   7.6311   0.3434  309.612   7.0149  307.614   6.9472 1.997345 9.872801 
1 1 1   28    6    5 o  289.503   5.1250   6.7509   0.2384   6.6207   0.3420   6.8739   0.3326  286.311   7.4334  291.801   7.0921 -5.489716 10.27397 
1 1 1   28    6    6 o  133.349   6.8888   1.4408   0.1471   1.4801   0.2043   1.3985   0.2121  134.659   9.5002  130.722   10.175 3.936447 13.92068 
1 1 1   28    6    7 o  136.638   6.7982   1.5117   0.1493   1.3420   0.2143   1.6717   0.2081  127.646   10.540  142.977   9.1032 -15.33036 13.92710 
1 1 1   28    6    8 o  106.368   9.5197   0.9352   0.1610   0.8154   0.2197   1.0741   0.2366   97.487   14.464  112.622   13.332 -15.13438 19.67076 
1 1 1   28    6    9 o   52.974   13.484   0.2478   0.1151   0.2857   0.1588   0.2057   0.1670   56.393   16.481   49.619   17.184 6.773811 23.81025 
1 1 1   28    6   10 o  106.969   8.6431   0.9559   0.1473   1.1810   0.2113   0.7432   0.2054  117.426   11.341   91.132   14.514 26.29359 18.41905 
1 1 1   28    6   11 o   24.226   11.558  -0.1406   0.1253  -0.1676   0.1712  -0.1095   0.1838   28.636   13.619   31.854   14.819 -3.218197 20.12637 
1 1 1   28    6   12 o   76.688   13.266   0.5467   0.1576   0.6560   0.2331   0.4547   0.2138   79.137   18.639   64.913   19.171 14.22405 26.73808 
1 1 1   28    7    0 o  339.900   7.3796   9.3282   0.4027   9.3282   0.4027   9.3282   0.4027  339.900   7.3796  339.900   7.3796 0.000000 0.000000 
1 1 1   28    7    1 o  219.271   5.1822   3.8696   0.1826   3.9538   0.2608   3.7888   0.2557  221.458   7.3296  216.786   7.3403 4.671448 10.37316 
1 1 1   28    7    2 o  126.119   7.0700   1.2863   0.1427   1.3479   0.2037   1.2269   0.2000  128.722   9.9221  122.723   10.236 5.999252 14.25598 
1 1 1   28    7    3 o  204.268   5.4244   3.3600   0.1781   3.3078   0.2522   3.4119   0.2514  202.443   7.7518  205.621   7.6096 -3.177567 10.86262 
1 1 1   28    7    4 o   36.630   13.636   0.0844   0.1074  -0.0152   0.1505   0.1877   0.1532   34.366   14.859   49.124   16.471 -14.75732 22.18281 
1 1 1   28    7    5 f  480.738   5.0055   18.621   0.3867   19.688   0.5865   17.800   0.5144  493.520   7.3946  469.470   6.8178 24.04965 10.05797 
1 1 1   28    7    6 o   49.204   13.282   0.2062   0.1075   0.3479   0.1508   0.0598   0.1532   63.557   15.004   38.976   15.770 24.58075 21.76711 
1 1 1   28    7    7 o   70.914   13.305   0.4301   0.1460   0.3527   0.1965   0.5257   0.2183   63.384   18.281   77.115   17.953 -13.73030 25.62266 
1 1 1   28    7    8 o  108.430   8.5616   0.9686   0.1480   0.8490   0.2080   1.0911   0.2105   99.733   13.310  113.971   11.660 -14.23849 17.69509 
1 1 1   28    7    9 o  123.836   8.1672   1.2669   0.1616   1.5252   0.2361   1.0391   0.2217  134.465   11.022  109.914   12.792 24.55167 16.88560 
1 1 1   28    7   10 o  118.512   8.4774   1.1722   0.1604   1.1746   0.2288   1.1698   0.2248  116.206   12.449  116.119   12.233 0.8685303E-01 17.45330 
1 1 1   28    7   11 o   94.405   10.083   0.7668   0.1506   0.8154   0.2149   0.7199   0.2111   94.119   14.691   87.685   15.551 6.433601 21.39239 
1 1 1   28    7   12 o   51.397   15.716   0.2649   0.1419   0.4095   0.2066   0.1359   0.1952   61.139   19.009   42.464   17.559 18.67527 25.87834 
1 1 1   28    8    0 o   60.270   20.482   0.3853   0.1778   0.3853   0.1778   0.3853   0.1778   60.270   20.482   60.270   20.482 0.000000 0.000000 
1 1 1   28    8    1 o  149.908   6.4700   1.8111   0.1559   2.0521   0.2216   1.5750   0.2193  159.141   8.6962  139.171   9.8700 19.96974 13.15449 
1 1 1   28    8    2 o  315.784   4.9931   8.0280   0.2534   7.8888   0.3471   8.1869   0.3707  312.756   6.9059  318.551   7.2424 -5.795074 10.00718 
1 1 1   28    8    3 o  129.208   6.8649   1.3507   0.1420   1.2100   0.2010   1.4909   0.2007  121.713   10.377  135.395   9.2795 -13.68251 13.92111 
1 1 1   28    8    4 o  311.164   5.2013   7.8017   0.2601   7.7573   0.3717   7.8442   0.3641  309.814   7.4650  311.592   7.2713 -1.777374 10.42103 
1 1 1   28    8    5 o  100.780   7.7502   0.8272   0.1246   0.9757   0.1784   0.6859   0.1740  108.981   10.308   90.744   12.244 18.23770 16.00555 
1 1 1   28    8    6 o  110.733   8.0029   1.0008   0.1414   1.0543   0.1936   0.9395   0.2072  112.969   10.794  106.118   12.384 6.850777 16.42763 
1 1 1   28    8    7 o   81.812   9.7718   0.5564   0.1259   0.4786   0.1752   0.6395   0.1811   74.097   15.224   86.602   13.450 -12.50507 20.31441 
1 1 1   28    8    8 o  116.363   7.9950   1.1134   0.1486   1.1388   0.2145   1.0900   0.2060  116.238   11.641  113.793   11.421 2.444572 16.30770 
1 1 1   28    8    9 o   60.402   13.321   0.3238   0.1258   0.4952   0.1802   0.1608   0.1758   73.937   15.654   46.185   17.397 27.75264 23.40282 
1 1 1   28    8   10 o   70.761   12.412   0.4422   0.1360   0.4604   0.1875   0.4220   0.1976   69.793   16.897   66.159   18.071 3.633553 24.74019 
1 1 1   28    8   11 o   70.186   12.917   0.4472   0.1403   0.6133   0.1988   0.2824   0.1981   80.212   15.986   53.664   18.705 26.54800 24.60532 
1 1 1   28    8   12 o   56.979   27.844   0.4250   0.8432   0.4250   0.8432   0.0000   0.0000   56.979   27.844  ?   ?  0.000000 27.84439 
1 1 1   28    9    0 o  258.348   8.1118   5.4118   0.3360   5.4118   0.3360   5.4118   0.3360  258.348   8.1118  258.348   8.1118 0.000000 0.000000 
1 1 1   28    9    1 o  164.544   6.2485   2.1828   0.1652   1.9360   0.2387   2.4096   0.2289  154.306   9.6761  172.668   8.2495 -18.36169 12.71542 
1 1 1   28    9    2 o  100.908   7.9959   0.8281   0.1286   0.9346   0.1844   0.7273   0.1794  106.721   10.907   93.741   12.198 12.98049 16.36364 
1 1 1   28    9    3 o   62.599   12.431   0.3308   0.1206   0.2891   0.1661   0.3773   0.1755   58.413   16.799   66.310   16.527 -7.897026 23.56635 
1 1 1   28    9    4 o  215.686   5.7478   3.7532   0.1992   3.4736   0.2677   4.1000   0.2982  207.093   8.0451  224.944   8.2494 -17.85138 11.52282 
1 1 1   28    9    5 o   76.448   10.491   0.4859   0.1255   0.6977   0.1846   0.3038   0.1711   91.187   12.961   59.415   17.038 31.77230 21.40719 
1 1 1   28    9    6 o   52.481   13.538   0.2376   0.1149   0.2220   0.1608   0.2539   0.1644   51.711   16.853   54.596   16.954 -2.885937 23.90507 
1 1 1   28    9    7 o   43.385   14.617   0.1519   0.1207   0.0210   0.1625   0.3132   0.1803   36.994   15.704   59.474   17.617 -22.47978 23.60003 
1 1 1   28    9    8 o   42.019   14.777   0.1392   0.1237   0.3073   0.1769  -0.0218   0.1732   58.345   17.486   35.504   15.633 22.84166 23.45573 
1 1 1   28    9    9 o   37.151   14.303   0.0901   0.1205   0.0406   0.1643   0.1476   0.1771   37.552   15.859   45.214   17.360 -7.661865 23.51330 
1 1 1   28    9   10 o   57.203   14.605   0.3015   0.1347   0.2579   0.1919   0.3439   0.1892   52.925   18.414   59.737   18.124 -6.811863 25.83711 
1 1 1   28    9   11 o   56.083   15.309   0.3036   0.1418   0.4438   0.1973   0.1536   0.2040   65.999   18.074   44.935   18.192 21.06426 25.64391 
1 1 1   28   10    0 o   98.635   10.868   0.8200   0.1669   0.8200   0.1669   0.8200   0.1669   98.635   10.868   98.635   10.868 0.000000 0.000000 
1 1 1   28   10    1 o  110.593   7.2371   0.9922   0.1279   0.9607   0.1778   1.0261   0.1842  108.270   10.342  111.923   10.359 -3.652496 14.63796 
1 1 1   28   10    2 o  306.674   5.4453   7.5817   0.2684   7.4985   0.3941   7.6537   0.3664  304.390   8.0565  307.695   7.4111 -3.304382 10.94677 
1 1 1   28   10    3 o  163.593   6.4359   2.1615   0.1692   2.4895   0.2548   1.9029   0.2263  174.888   9.0985  152.804   9.2582 22.08394 12.98064 
1 1 1   28   10    4 o  108.696   7.8403   0.9627   0.1360   0.7895   0.1898   1.1458   0.1951   97.301   12.419  118.051   10.391 -20.75010 16.19219 
1 1 1   28   10    5 o  147.092   7.7888   1.7619   0.1835   1.7161   0.2720   1.8000   0.2484  143.906   11.869  147.880   10.523 -3.973785 15.86270 
1 1 1   28   10    6 o  132.458   7.1362   1.4296   0.1513   1.8107   0.2262   1.1209   0.2036  148.346   9.5403  116.072   11.049 32.27402 14.59810 
1 1 1   28   10    7 o   90.252   9.1636   0.6761   0.1311   0.6904   0.1869   0.6622   0.1838   89.661   13.385   87.752   13.463 1.909531 18.98422 
1 1 1   28   10    8 o   46.303   14.308   0.1861   0.1172   0.3652   0.1633  -0.0042   0.1683   63.505   16.010   35.802   15.597 27.70386 22.35124 
1 1 1   28   10    9 o   36.177   14.620   0.0658   0.1315   0.3692   0.1850  -0.2445   0.1870   62.736   17.621   28.548   13.751 34.18782 22.35107 
1 1 1   28   10   10 o   89.131   11.176   0.6892   0.1566   0.6077   0.2218   0.7701   0.2210   79.325   17.832   91.303   15.626 -11.97749 23.71018 
1 1 1   28   10   11 o   53.163   26.135  -0.2084   0.7776  -0.2084   0.7776   0.0000   0.0000   53.163   26.135  ?   ?  0.000000 26.13475 
1 1 1   28   11    0 o   24.572   15.821   0.0088   0.1438   0.0088   0.1438   0.0088   0.1438   24.572   15.821   24.572   15.821 0.000000 0.000000 
1 1 1   28   11    1 o   28.990   12.243   0.0076   0.0979  -0.0415   0.1371   0.0587   0.1399   31.184   13.811   37.671   15.130 -6.486528 20.48580 
1 1 1   28   11    2 o  117.947   7.5866   1.1308   0.1430   0.9841   0.2005   1.2829   0.2041  109.116   11.613  125.091   10.243 -15.97523 15.48494 
1 1 1   28   11    3 o   82.920   8.9527   0.5652   0.1174   0.5815   0.1655   0.5488   0.1665   83.180   12.793   80.614   13.321 2.566803 18.46965 
1 1 1   28   11    4 f  101.880   8.8536   0.8512   0.1435   0.6940   0.1850   1.0889   0.2274   90.785   13.055  114.242   12.598 -23.45741 18.14251 
1 1 1   28   11    5 f  118.304   7.4156   1.1414   0.1403   1.4143   0.2041   0.8974   0.1931  131.065   9.7628  103.616   11.805 27.44904 15.31882 
1 1 1   28   11    6 o   93.519   8.8615   0.7223   0.1316   0.8332   0.1868   0.6132   0.1853   99.470   11.926   84.313   14.183 15.15662 18.53123 
1 1 1   28   11    7 o   26.735   11.938  -0.0355   0.1046  -0.1046   0.1434   0.0430   0.1528   28.529   13.208   37.145   15.464 -8.615969 20.33716 
1 1 1   28   11    8 o   29.171   12.752  -0.0124   0.1134  -0.0849   0.1604   0.0600   0.1603   31.173   14.263   38.589   15.932 -7.415827 21.38355 
1 1 1   28   11    9 f   87.657   10.424   0.6543   0.1440   0.7161   0.2090   0.5985   0.1986   89.175   15.126   80.952   15.831 8.222221 21.89539 
1 1 1   28   11   10 o   56.903   15.617   0.3075   0.1471   0.4014   0.1960   0.1865   0.2227   63.545   18.241   48.376   19.201 15.16927 26.48413 
1 1 1   28   12    0 o   55.841   19.000   0.3373   0.1529   0.3373   0.1529   0.3373   0.1529   55.841   19.000   55.841   19.000 0.000000 0.000000 
1 1 1   28   12    1 o   33.721   13.039   0.0622   0.1004  -0.0513   0.1410   0.1789   0.1430   31.109   13.879   47.499   15.913 -16.39085 21.11551 
1 1 1   28   12    2 o   74.421   10.382   0.4607   0.1208   0.6708   0.1705   0.2492   0.1711   89.589   12.159   54.643   17.346 34.94592 21.18271 
1 1 1   28   12    3 o  106.311   7.4514   0.9211   0.1265   0.7045   0.1712   1.1813   0.1877   91.827   11.883  119.882   9.8281 -28.05435 15.42055 
1 1 1   28   12    4 o  110.883   9.0466   1.0100   0.1598   0.9768   0.2295   1.0413   0.2226  107.584   13.576  111.465   12.653 -3.880898 18.55865 
1 1 1   28   12    5 o   49.505   13.920   0.2115   0.1154   0.1973   0.1611   0.2266   0.1652   49.400   16.888   52.013   17.091 -2.613197 24.02736 
1 1 1   28   12    6 o  135.388   7.0521   1.4962   0.1529   1.7613   0.2260   1.2722   0.2077  145.949   9.6898  123.603   10.556 22.34572 14.32871 
1 1 1   28   12    7 o   64.140   11.992   0.3551   0.1191   0.1765   0.1651   0.5486   0.1719   47.337   17.023   79.271   14.004 -31.93378 22.04262 
1 1 1   28   12    8 o  103.193   9.0532   0.8877   0.1486   1.0326   0.2124   0.7488   0.2080  109.789   12.249   92.145   14.527 17.64366 19.00179 
1 1 1   28   12    9 o   96.092   9.7382   0.7819   0.1483   0.7394   0.2058   0.8278   0.2139   90.653   14.622   96.248   14.263 -5.595078 20.42631 
1 1 1   28   12   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   28   13    0 o   96.639   11.276   0.7995   0.1689   0.7995   0.1689   0.7995   0.1689   96.639   11.276   96.639   11.276 0.000000 0.000000 
1 1 1   28   13    1 o  163.379   5.8578   2.1571   0.1538   2.2189   0.2232   2.1013   0.2122  164.982   8.4476  160.595   8.2504 4.387817 11.80805 
1 1 1   28   13    2 o   59.808   11.383   0.3032   0.1054   0.3401   0.1531   0.2699   0.1453   62.568   15.345   55.906   15.590 6.662518 21.87496 
1 1 1   28   13    3 o   93.572   8.3801   0.7185   0.1247   0.5895   0.1723   0.8604   0.1806   83.304   13.320  101.669   11.244 -18.36476 17.43117 
1 1 1   28   13    4 o   41.804   13.824   0.1410   0.1080   0.0924   0.1518   0.1909   0.1538   40.719   15.948   48.624   16.501 -7.905384 22.94810 
1 1 1   28   13    5 o  128.762   7.0929   1.3524   0.1462   1.6729   0.2019   0.9995   0.2119  142.678   8.8517  108.917   12.325 33.76010 15.17412 
1 1 1   28   13    6 o  201.760   7.4409   3.3213   0.2413   2.8896   0.3665   3.6515   0.3205  185.363   12.374  210.562   9.4721 -25.19899 15.58284 
1 1 1   28   13    7 o   52.979   14.337   0.2487   0.1250   0.2868   0.1778   0.2114   0.1758   56.605   17.644   50.430   17.621 6.175884 24.93631 
1 1 1   28   13    8 o   57.074   13.994   0.2923   0.1274   0.2527   0.1877   0.3260   0.1734   53.371   18.228   59.375   17.186 -6.004364 25.05265 
1 1 1   28   13    9 o   42.360   17.965   0.0757   0.2123  -0.0825   0.2530   0.4517   0.3900   38.885   17.836   65.522   25.594 -26.63686 31.19566 
1 1 1   28   14    0 o   81.844   13.592   0.6016   0.1639   0.6016   0.1639   0.6016   0.1639   81.844   13.592   81.844   13.592 0.000000 0.000000 
1 1 1   28   14    1 o  103.972   7.5851   0.8825   0.1259   0.6874   0.1772   1.0812   0.1788   90.393   12.534  114.574   9.8072 -24.18088 15.91476 
1 1 1   28   14    2 o  153.018   6.2603   1.8958   0.1539   2.1193   0.2231   1.6926   0.2127  161.005   8.6528  143.648   9.2642 17.35693 12.67666 
1 1 1   28   14    3 o   65.233   11.317   0.3604   0.1143   0.2854   0.1603   0.4381   0.1631   57.224   16.513   71.039   14.773 -13.81487 22.15714 
1 1 1   28   14    4 o   53.470   12.629   0.2472   0.1068   0.3361   0.1557   0.1682   0.1468   61.797   15.657   46.261   16.102 15.53549 22.45885 
1 1 1   28   14    5 o   81.580   10.446   0.5577   0.1338   0.5276   0.1921   0.5861   0.1865   77.331   15.987   82.138   14.664 -4.806412 21.69413 
1 1 1   28   14    6 o   71.311   11.057   0.4318   0.1226   0.5212   0.1789   0.3527   0.1684   76.959   15.005   62.684   16.491 14.27504 22.29599 
1 1 1   28   14    7 o  126.640   7.6785   1.3194   0.1555   1.0123   0.2201   1.6258   0.2198  108.557   12.865  139.606   9.8625 -31.04956 16.21027 
1 1 1   28   14    8 o  123.055   10.340   1.2815   0.2026   1.3453   0.2723   1.2025   0.3032  123.629   13.949  114.505   16.991 9.123810 21.98271 
1 1 1   28   15    0 o  177.848   8.4892   2.6093   0.2414   2.6093   0.2414   2.6093   0.2414  177.848   8.4892  177.848   8.4892 0.000000 0.000000 
1 1 1   28   15    1 o  129.237   6.5574   1.3570   0.1357   1.5740   0.1932   1.1457   0.1907  138.641   8.7168  117.773   10.178 20.86748 13.40057 
1 1 1   28   15    2 o  145.090   6.1750   1.7050   0.1440   1.5403   0.1989   1.8862   0.2087  136.989   9.0875  151.814   8.5879 -14.82504 12.50337 
1 1 1   28   15    3 o  136.423   6.4723   1.5093   0.1419   1.6070   0.2017   1.4135   0.1996  139.896   9.0220  130.996   9.5478 8.900009 13.13615 
1 1 1   28   15    4 o  206.190   5.6225   3.4417   0.1863   3.6464   0.2671   3.2479   0.2599  211.478   7.8607  199.496   8.1081 11.98184 11.29301 
1 1 1   28   15    5 o  126.838   7.4593   1.3161   0.1514   1.4404   0.2149   1.1938   0.2132  131.701   10.236  119.426   11.242 12.27571 15.20412 
1 1 1   28   15    6 o   45.600   14.064   0.1789   0.1133   0.1338   0.1588   0.2256   0.1617   43.734   16.522   51.228   16.912 -7.493881 23.64334 
1 1 1   28   15    7 o   98.230   10.050   0.8127   0.1564   0.8223   0.2241   0.8035   0.2185   96.262   14.970   95.264   14.746 0.9978714 21.01314 
1 1 1   28   16    0 o   44.264   18.886   0.2413   0.1369   0.2413   0.1369   0.2413   0.1369   44.264   18.886   44.264   18.886 0.000000 0.000000 
1 1 1   28   16    1 o   90.139   7.9236   0.6663   0.1136   0.8106   0.1632   0.5305   0.1583   98.809   10.433   78.965   12.921 19.84370 16.60718 
1 1 1   28   16    2 o   67.572   10.121   0.3827   0.1065   0.3779   0.1496   0.3876   0.1518   65.908   14.513   66.753   14.557 -0.8444138 20.55569 
1 1 1   28   16    3 o   83.928   8.7221   0.5817   0.1159   0.6689   0.1685   0.5035   0.1597   89.019   12.095   76.585   13.467 12.43365 18.10069 
1 1 1   28   16    4 o   48.777   14.220   0.2056   0.1183   0.2036   0.1686   0.2076   0.1661   50.038   17.267   50.262   17.144 -0.2235565 24.33266 
1 1 1   28   16    5 o   66.446   12.980   0.3832   0.1336   0.3534   0.1895   0.4127   0.1884   62.510   17.932   67.544   17.288 -5.034122 24.90900 
1 1 1   28   16    6 o   63.028   13.933   0.3523   0.1374   0.2953   0.1849   0.4226   0.2053   57.144   18.018   67.429   18.423 -10.28468 25.76931 
1 1 1   28   17    0 o   39.292   19.093   0.2033   0.1414   0.2033   0.1414   0.2033   0.1414   39.292   19.093   39.292   19.093 0.000000 0.000000 
1 1 1   28   17    1 o   97.472   7.5807   0.7777   0.1178   0.6835   0.1655   0.8743   0.1677   90.182   11.696  102.627   10.309 -12.44474 15.59109 
1 1 1   28   17    2 o   28.848   12.123   0.0137   0.0953  -0.0905   0.1360   0.1140   0.1334   28.367   13.037   40.848   15.203 -12.48125 20.02681 
1 1 1   28   17    3 o   56.896   12.236   0.2794   0.1086   0.3538   0.1565   0.2104   0.1507   63.281   15.511   49.987   16.316 13.29311 22.51273 
1 1 1   28   17    4 o   62.878   13.207   0.3443   0.1292   0.3699   0.1957   0.3246   0.1720   63.927   18.182   60.206   17.023 3.721222 24.90722 
1 1 1   28   17    5 o  174.933   12.831   2.6035   0.3582   2.5935   0.5104   2.6132   0.5028  169.084   19.120  170.146   18.697 -1.062027 26.74272 
1 1 1   28   18    0 o   34.848   20.098   0.1606   0.1814   0.1606   0.1814   0.1606   0.1814   34.848   20.098   34.848   20.098 0.000000 0.000000 
1 1 1   28   18    1 o  153.753   7.4248   1.9255   0.1835   2.3264   0.2521   1.4743   0.2675  168.086   9.3706  132.278   12.739 35.80804 15.81456 
1 1 1   28   18    2 o   48.451   14.432   0.2025   0.1208   0.2709   0.1762   0.1419   0.1659   55.747   17.590   45.085   16.916 10.66141 24.40453 
1 1 1   28   18    3 o   70.443   18.536   0.4534   0.2127   0.6136   0.3319   0.3417   0.2770   79.796   23.959   62.635   22.101 17.16066 32.59600 
1 1 1   29    1    0 o  290.111   6.7651   6.7836   0.3150   6.7836   0.3150   6.7836   0.3150  290.111   6.7651  290.111   6.7651 0.000000 0.000000 
1 1 1   29    1    1 o   93.859   8.1192   0.7148   0.1213   0.6103   0.1710   0.8204   0.1719   85.984   12.765  100.258   10.845 -14.27397 16.74967 
1 1 1   29    1    2 o  365.866   4.6268   10.764   0.2720   10.656   0.3875   10.869   0.3819  363.864   6.6274  367.507   6.4674 -3.643524 9.260057 
1 1 1   29    1    3 o   33.152   13.280   0.0425   0.1075   0.1478   0.1532  -0.0596   0.1509   46.043   16.414   32.263   14.377 13.78064 21.82002 
1 1 1   29    1    4 o  147.454   6.0636   1.7502   0.1437   1.6029   0.2034   1.8971   0.2030  140.663   9.0451  153.171   8.2787 -12.50793 12.26173 
1 1 1   29    1    5 f  276.950   5.2885   6.1736   0.2354   6.2948   0.3188   6.0283   0.3490  279.462   7.0983  273.375   7.9441 6.086548 10.65339 
1 1 1   29    1    6 o   77.903   10.423   0.5003   0.1272   0.4582   0.1827   0.5400   0.1773   73.414   15.939   80.189   14.282 -6.774773 21.40178 
1 1 1   29    1    7 o  251.688   5.5789   5.1068   0.2256   4.6073   0.3266   5.5631   0.3121  238.537   8.5192  262.362   7.4035 -23.82565 11.28665 
1 1 1   29    1    8 o  227.450   6.2579   4.1817   0.2287   4.3339   0.3270   4.0357   0.3201  230.880   8.8125  222.755   8.9422 8.124664 12.55484 
1 1 1   29    1    9 o  135.440   7.2911   1.4961   0.1581   1.6157   0.2255   1.3803   0.2218  139.838   10.101  128.935   10.803 10.90317 14.78975 
1 1 1   29    1   10 o   61.830   12.703   0.3346   0.1220   0.2903   0.1707   0.3809   0.1745   56.675   17.218   64.606   16.688 -7.930550 23.97806 
1 1 1   29    1   11 o   71.029   12.907   0.4501   0.1419   0.5274   0.1971   0.3671   0.2044   74.633   16.838   61.267   18.887 13.36662 25.30275 
1 1 1   29    1   12 o   60.632   14.625   0.3508   0.1408   0.4101   0.1942   0.2851   0.2046   63.150   18.163   53.210   18.969 9.940083 26.26274 
1 1 1   29    1   13 o   55.748   14.923   0.3132   0.1363   0.3516   0.1964   0.2774   0.1894   56.031   18.643   50.652   18.232 5.379108 26.07611 
1 1 1   29    1   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29    2    0 o  325.291   7.9572   8.5374   0.4154   8.5374   0.4154   8.5374   0.4154  325.291   7.9572  325.291   7.9572 0.000000 0.000000 
1 1 1   29    2    1 o  290.799   5.3955   6.8026   0.2521   6.8829   0.3544   6.7202   0.3588  292.350   7.5432  288.856   7.7300 3.493896 10.80058 
1 1 1   29    2    2 o   79.615   10.173   0.5198   0.1272   0.5309   0.1779   0.5082   0.1818   79.735   14.418   77.854   15.077 1.881310 20.86159 
1 1 1   29    2    3 o   26.120   11.709  -0.0468   0.1016  -0.0055   0.1445  -0.0874   0.1431   34.356   14.702   29.927   13.606 4.429834 20.03202 
1 1 1   29    2    4 o  139.024   6.8218   1.5570   0.1524   1.4119   0.2137   1.7072   0.2174  131.789   10.171  145.106   9.3724 -13.31757 13.83067 
1 1 1   29    2    5 o  132.260   6.5203   1.4097   0.1386   1.5731   0.2014   1.2627   0.1910  139.239   9.0501  124.600   9.6125 14.63950 13.20243 
1 1 1   29    2    6 o  121.559   6.8734   1.1960   0.1337   1.2807   0.1909   1.1145   0.1873  125.387   9.5468  116.829   10.077 8.558586 13.88135 
1 1 1   29    2    7 o  249.163   5.7654   5.0083   0.2308   5.0016   0.3169   5.0158   0.3369  248.555   7.9341  248.786   8.4280 -0.2314301 11.57504 
1 1 1   29    2    8 o   58.825   13.664   0.2979   0.1267   0.3135   0.1800   0.2826   0.1784   60.167   17.537   57.509   17.632 2.657555 24.86844 
1 1 1   29    2    9 o   52.236   15.149   0.2379   0.1346   0.2191   0.1852   0.2590   0.1960   51.887   18.085   55.296   18.625 -3.408939 25.96086 
1 1 1   29    2   10 o  133.792   7.7634   1.4758   0.1662   1.6448   0.2201   1.2517   0.2534  140.218   9.8316  120.231   13.343 19.98699 16.57375 
1 1 1   29    2   11 o   28.931   12.847  -0.0215   0.1194   0.0918   0.1647  -0.1467   0.1733   39.972   16.286   29.662   13.985 10.31038 21.46684 
1 1 1   29    2   12 o   67.698   13.492   0.4261   0.1416   0.2818   0.1910   0.6024   0.2110   52.891   18.373   77.586   17.360 -24.69513 25.27765 
1 1 1   29    2   13 o   37.160   14.860   0.1086   0.1343   0.0904   0.1873   0.1278   0.1927   38.750   16.666   40.929   17.223 -2.178905 23.96683 
1 1 1   29    3    0 o   39.437   19.748   0.1868   0.1531   0.1868   0.1531   0.1868   0.1531   39.437   19.748   39.437   19.748 0.000000 0.000000 
1 1 1   29    3    1 o  441.921   4.8054   15.708   0.3413   15.541   0.4805   15.878   0.4847  439.334   6.8062  444.073   6.7928 -4.739166 9.615950 
1 1 1   29    3    2 o  334.384   5.0173   8.9950   0.2696   8.9305   0.3810   9.0598   0.3815  332.976   7.1212  335.382   7.0788 -2.406281 10.04093 
1 1 1   29    3    3 o  342.259   5.4549   9.4274   0.3000   9.5761   0.4130   9.2613   0.4366  344.706   7.4555  338.914   8.0161 5.792725 10.94729 
1 1 1   29    3    4 o  168.789   6.0280   2.2944   0.1635   2.3287   0.2209   2.2529   0.2432  169.888   8.0906  166.763   9.1090 3.124725 12.18326 
1 1 1   29    3    5 o  144.327   6.6364   1.6794   0.1539   1.6408   0.2202   1.7163   0.2152  142.060   9.7037  145.379   9.2611 -3.319122 13.41382 
1 1 1   29    3    6 o  190.715   5.8462   2.9325   0.1792   2.7257   0.2578   3.1258   0.2492  183.477   8.7441  196.624   7.8862 -13.14717 11.77504 
1 1 1   29    3    7 o  167.008   6.8093   2.2554   0.1827   2.1238   0.2525   2.4000   0.2648  161.237   9.7917  171.474   9.6497 -10.23709 13.74754 
1 1 1   29    3    8 o  112.962   7.4695   1.0409   0.1348   1.1561   0.1935   0.9321   0.1880  118.313   10.278  105.855   11.223 12.45734 15.21810 
1 1 1   29    3    9 o   65.319   12.923   0.3701   0.1308   0.4428   0.1753   0.2787   0.1967   70.515   15.853   56.557   18.649 13.95797 24.47659 
1 1 1   29    3   10 o   69.174   13.759   0.4261   0.1476   0.6486   0.2109   0.2124   0.2066   84.400   16.135   50.903   18.921 33.49717 24.86693 
1 1 1   29    3   11 o   96.765   9.3463   0.7955   0.1435   1.0011   0.2052   0.5988   0.2008  106.728   12.185   79.616   16.244 27.11149 20.30610 
1 1 1   29    3   12 o   59.823   14.345   0.3416   0.1361   0.1998   0.1862   0.5042   0.1995   46.834   17.843   70.339   17.669 -23.50422 25.11146 
1 1 1   29    3   13 o   67.262   15.351   0.4651   0.1623   0.5196   0.2251   0.4061   0.2341   65.915   19.718   57.184   20.303 8.730549 28.30257 
1 1 1   29    4    0 o  204.931   7.6253   3.3983   0.2503   3.3983   0.2503   3.3983   0.2503  204.931   7.6253  204.931   7.6253 0.000000 0.000000 
1 1 1   29    4    1 o  191.227   5.4418   2.9427   0.1672   3.0878   0.2390   2.8035   0.2340  195.745   7.5985  186.501   7.8092 9.243698 10.89587 
1 1 1   29    4    2 o  225.386   5.3519   4.0881   0.1938   4.5048   0.2898   3.7506   0.2608  236.405   7.6280  215.717   7.5225 20.68810 10.71326 
1 1 1   29    4    3 o  102.293   7.6014   0.8484   0.1241   0.8006   0.1773   0.8941   0.1736   98.792   11.378  104.625   10.467 -5.832863 15.46018 
1 1 1   29    4    4 o  186.816   5.9166   2.8113   0.1776   3.0499   0.2599   2.6022   0.2433  194.345   8.3219  179.501   8.4351 14.84370 11.84927 
1 1 1   29    4    5 o  103.969   7.6619   0.8777   0.1271   0.9682   0.1835   0.7942   0.1762  108.726   10.638   98.225   11.376 10.50161 15.57555 
1 1 1   29    4    6 o  228.955   5.9718   4.2292   0.2197   4.1809   0.3281   4.2685   0.2958  227.056   8.9929  229.639   8.0167 -2.582779 12.04739 
1 1 1   29    4    7 o   58.327   13.654   0.2922   0.1257   0.3798   0.1874   0.2205   0.1695   66.001   17.417   52.155   17.319 13.84617 24.56208 
1 1 1   29    4    8 o   66.868   13.981   0.3875   0.1454   0.3839   0.2217   0.3902   0.1926   65.634   19.553   66.222   17.744 -0.5884171 26.40379 
1 1 1   29    4    9 o   40.289   14.542   0.1221   0.1206   0.1749   0.1834   0.0818   0.1601   48.086   17.836   40.168   16.167 7.918766 24.07319 
1 1 1   29    4   10 o   89.050   10.476   0.6756   0.1470   0.5630   0.2239   0.7611   0.1950   76.889   18.369   92.972   13.443 -16.08320 22.76216 
1 1 1   29    4   11 f   69.138   13.406   0.4346   0.1436   0.3834   0.2114   0.4785   0.1956   61.660   19.243   69.993   17.448 -8.332546 25.97534 
1 1 1   29    4   12 o   47.414   15.819   0.2174   0.1413   0.1848   0.2075   0.2456   0.1931   46.237   18.477   49.855   18.336 -3.617554 26.03116 
1 1 1   29    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29    5    0 o  222.124   8.9297   4.0021   0.3176   4.0021   0.3176   4.0021   0.3176  222.124   8.9297  222.124   8.9297 0.000000 0.000000 
1 1 1   29    5    1 o   50.170   14.064   0.2103   0.1180  -0.0566   0.1626   0.5070   0.1714   33.783   14.997   77.798   14.236 -44.01473 20.67803 
1 1 1   29    5    2 o  213.429   5.5336   3.6671   0.1898   3.7085   0.2738   3.6288   0.2633  214.413   7.9453  212.119   7.7256 2.294159 11.08209 
1 1 1   29    5    3 o  213.701   5.4558   3.6771   0.1874   3.5141   0.2752   3.8177   0.2558  208.637   8.2096  217.569   7.3150 -8.932053 10.99573 
1 1 1   29    5    4 o  344.793   4.8786   9.5709   0.2703   9.4199   0.3821   9.7222   0.3825  341.716   6.9581  347.176   6.8553 -5.459747 9.767800 
1 1 1   29    5    5 o   77.979   9.3138   0.4997   0.1144   0.4265   0.1611   0.5741   0.1624   70.844   14.639   82.970   12.578 -12.12530 19.30014 
1 1 1   29    5    6 o  147.836   6.6210   1.7664   0.1573   1.6535   0.2211   1.8821   0.2239  142.237   9.7300  151.919   9.2132 -9.682236 13.39985 
1 1 1   29    5    7 o  148.648   6.3918   1.7886   0.1527   1.7559   0.2137   1.8227   0.2182  146.453   9.1265  149.218   9.1439 -2.765778 12.91909 
1 1 1   29    5    8 o   79.210   10.476   0.5262   0.1301   0.4889   0.1796   0.5673   0.1887   74.583   15.488   80.634   15.116 -6.050728 21.64209 
1 1 1   29    5    9 o   58.754   14.537   0.3086   0.1365   0.3487   0.2026   0.2752   0.1847   61.504   18.777   55.519   18.063 5.985634 26.05473 
1 1 1   29    5   10 o   46.737   14.905   0.1944   0.1262   0.3908   0.1777  -0.0058   0.1794   64.395   16.940   36.205   15.927 28.18948 23.25127 
1 1 1   29    5   11 o   92.960   10.755   0.7494   0.1577   0.8697   0.2275   0.6381   0.2188   97.033   15.077   81.188   17.301 15.84455 22.94896 
1 1 1   29    5   12 o   30.517   13.670  -0.0164   0.1383   0.0232   0.1960  -0.0558   0.1953   37.092   16.466   33.865   15.583 3.226742 22.67085 
1 1 1   29    6    0 o   84.393   16.342   0.6411   0.1977   0.6411   0.1977   0.6411   0.1977   84.393   16.342   84.393   16.342 0.000000 0.000000 
1 1 1   29    6    1 o  146.918   6.9319   1.7400   0.1637   1.9081   0.2323   1.5743   0.2306  153.350   9.4732  139.091   10.392 14.25856 14.06179 
1 1 1   29    6    2 o   88.838   8.9304   0.6441   0.1258   0.8772   0.1843   0.4408   0.1721  103.417   11.269   72.135   15.318 31.28226 19.01705 
1 1 1   29    6    3 o  203.458   5.3885   3.3339   0.1762   3.2951   0.2502   3.3721   0.2481  202.021   7.7083  204.387   7.5530 -2.366180 10.79194 
1 1 1   29    6    4 o  130.425   6.6428   1.3761   0.1388   1.4958   0.2008   1.2667   0.1920  135.574   9.2721  124.635   9.6613 10.93950 13.39074 
1 1 1   29    6    5 o  116.548   7.0471   1.1018   0.1314   1.1806   0.1856   1.0228   0.1859  120.165   9.6945  111.621   10.490 8.543732 14.28338 
1 1 1   29    6    6 o  210.664   5.7564   3.5842   0.1949   3.7692   0.2740   3.3948   0.2772  215.543   7.9099  204.421   8.4394 11.12236 11.56676 
1 1 1   29    6    7 o  111.793   8.2829   1.0238   0.1477   1.1077   0.2053   0.9335   0.2128  115.423   11.207  105.306   12.843 10.11625 17.04535 
1 1 1   29    6    8 o  124.283   7.5879   1.2656   0.1508   1.3556   0.2097   1.1691   0.2171  127.619   10.311  117.911   11.610 9.707504 15.52744 
1 1 1   29    6    9 o   40.801   14.613   0.1297   0.1215   0.0884   0.1725   0.1704   0.1713   41.238   16.716   46.750   17.260 -5.512100 24.02735 
1 1 1   29    6   10 f   78.206   10.958   0.5280   0.1339   0.6190   0.1892   0.4366   0.1896   82.618   14.793   67.716   17.350 14.90225 22.80023 
1 1 1   29    6   11 f   39.236   15.222   0.1125   0.1372   0.3538   0.1948  -0.1252   0.1934   59.370   18.463   32.084   15.016 27.28516 23.79777 
1 1 1   29    6   12 o   73.077   14.852   0.5224   0.1685   0.5520   0.2266   0.4859   0.2518   70.492   19.397   63.965   21.105 6.526814 28.66435 
1 1 1   29    7    0 o   44.030   20.036   0.2324   0.1536   0.2324   0.1536   0.2324   0.1536   44.030   20.036   44.030   20.036 0.000000 0.000000 
1 1 1   29    7    1 o  144.209   6.5148   1.6766   0.1510   1.3853   0.2085   1.9975   0.2189  130.414   10.026  156.964   8.7119 -26.55051 13.28241 
1 1 1   29    7    2 o  139.566   6.3586   1.5705   0.1426   1.6241   0.1995   1.5144   0.2039  141.438   8.8225  136.470   9.3545 4.967957 12.85856 
1 1 1   29    7    3 o  137.398   6.6313   1.5232   0.1464   1.3607   0.2106   1.6752   0.2037  129.092   10.238  143.585   8.8700 -14.49251 13.54607 
1 1 1   29    7    4 o  163.602   5.8569   2.1590   0.1540   2.1332   0.2191   2.1842   0.2165  162.070   8.4411  164.249   8.2012 -2.179810 11.76914 
1 1 1   29    7    5 o   98.161   7.9876   0.7862   0.1249   0.8791   0.1750   0.6897   0.1783  103.244   10.703   90.851   12.550 12.39317 16.49436 
1 1 1   29    7    6 o  221.831   5.8649   3.9783   0.2091   3.9488   0.2923   4.0092   0.2991  220.343   8.2564  221.981   8.3850 -1.638199 11.76758 
1 1 1   29    7    7 o   90.876   9.1336   0.6829   0.1316   0.8203   0.1807   0.5278   0.1920   98.884   11.590   77.531   15.942 21.35366 19.71012 
1 1 1   29    7    8 o   68.773   13.776   0.4144   0.1469   0.4222   0.2033   0.4060   0.2126   67.851   18.249   66.404   18.976 1.446526 26.32702 
1 1 1   29    7    9 o  139.466   7.5911   1.6029   0.1695   1.6420   0.2396   1.5638   0.2398  139.422   10.776  135.854   11.082 3.567886 15.45751 
1 1 1   29    7   10 o   66.735   12.332   0.3942   0.1274   0.2713   0.1777   0.5241   0.1827   53.931   17.725   75.321   15.605 -21.39059 23.61539 
1 1 1   29    7   11 o   73.099   12.871   0.4854   0.1457   0.4098   0.2045   0.5633   0.2076   63.186   18.769   75.409   17.473 -12.22390 25.64314 
1 1 1   29    8    0 o  539.753   6.5546   23.523   0.5683   23.523   0.5683   23.523   0.5683  539.753   6.5546  539.753   6.5546 0.000000 0.000000 
1 1 1   29    8    1 o  239.660   5.1436   4.6264   0.1981   4.2674   0.2781   4.9963   0.2822  229.848   7.5290  248.785   7.0599 -18.93666 10.32123 
1 1 1   29    8    2 o   80.280   9.9045   0.5306   0.1251   0.4473   0.1786   0.6107   0.1752   72.374   15.801   85.494   13.173 -13.12075 20.57216 
1 1 1   29    8    3 o  109.111   7.4783   0.9671   0.1303   1.1549   0.1838   0.7771   0.1848  118.874   9.7071   96.821   12.146 22.05215 15.54880 
1 1 1   29    8    4 o   33.517   13.168   0.0553   0.1037   0.0664   0.1526   0.0458   0.1414   39.410   15.812   36.891   15.066 2.519085 21.84028 
1 1 1   29    8    5 o   96.859   8.3156   0.7677   0.1282   0.7396   0.1767   0.7990   0.1862   94.151   11.947   97.871   12.099 -3.719292 17.00296 
1 1 1   29    8    6 o  108.134   8.4982   0.9590   0.1465   1.0469   0.2075   0.8716   0.2069  112.032   11.696  101.689   12.952 10.34225 17.45176 
1 1 1   29    8    7 o  157.374   6.9307   2.0151   0.1753   1.9893   0.2529   2.0389   0.2431  154.928   10.216  157.103   9.6770 -2.174973 14.07201 
1 1 1   29    8    8 o   30.378   13.178  -0.0055   0.1192  -0.0855   0.1688   0.0739   0.1682   32.165   14.685   40.237   16.432 -8.071629 22.03787 
1 1 1   29    8    9 o   30.094   12.978   0.0029   0.1142   0.1807   0.1555  -0.2051   0.1682   46.622   16.546   27.641   13.243 18.98072 21.19326 
1 1 1   29    8   10 o   33.302   14.026   0.0338   0.1280  -0.0192   0.1809   0.0869   0.1811   35.482   15.782   40.947   16.922 -5.464886 23.13919 
1 1 1   29    8   11 o   85.329   13.279   0.6677   0.1762   0.7778   0.2389   0.5364   0.2608   88.503   17.417   69.377   21.326 19.12649 27.53486 
1 1 1   29    9    0 o  211.429   8.1450   3.6380   0.2758   3.6380   0.2758   3.6380   0.2758  211.429   8.1450  211.429   8.1450 0.000000 0.000000 
1 1 1   29    9    1 o  215.859   5.4552   3.7563   0.1892   3.5026   0.2566   4.0589   0.2802  208.107   7.6719  224.002   7.7846 -15.89584 10.92973 
1 1 1   29    9    2 o   84.435   8.6539   0.5838   0.1158   0.6936   0.1660   0.4798   0.1616   91.496   11.545   75.304   13.861 16.19132 18.03869 
1 1 1   29    9    3 o  225.546   5.4126   4.1035   0.1962   4.0102   0.2715   4.2054   0.2838  222.548   7.5914  227.865   7.7502 -5.316666 10.84871 
1 1 1   29    9    4 o  135.921   7.2277   1.5006   0.1573   1.5000   0.2221   1.5012   0.2228  135.149   10.304  135.192   10.335 -0.4290771E-01 14.59384 
1 1 1   29    9    5 o   79.673   10.093   0.5275   0.1263   0.5051   0.1746   0.5521   0.1831   76.593   14.717   80.148   14.757 -3.555016 20.84101 
1 1 1   29    9    6 o   38.584   13.603   0.1119   0.1049   0.0946   0.1462   0.1302   0.1507   40.342   15.693   43.385   16.155 -3.042297 22.52224 
1 1 1   29    9    7 o   30.106   13.093  -0.0100   0.1182   0.2009   0.1694  -0.2101   0.1650   49.624   17.298   27.446   13.140 22.17765 21.72281 
1 1 1   29    9    8 o  103.738   8.9974   0.8952   0.1485   0.8470   0.2145   0.9396   0.2058   98.618   13.919  104.708   12.479 -6.090347 18.69431 
1 1 1   29    9    9 o   55.962   13.606   0.2811   0.1212   0.3603   0.1746   0.2075   0.1683   62.148   16.994   49.144   17.236 13.00399 24.20516 
1 1 1   29    9   10 o   82.021   10.995   0.5845   0.1413   0.6631   0.2061   0.5149   0.1940   84.330   15.787   73.389   16.815 10.94153 23.06400 
1 1 1   29   10    0 f  172.954   9.6372   2.4602   0.2659   2.4602   0.2659   2.4602   0.2659  172.954   9.6372  172.954   9.6372 0.000000 0.000000 
1 1 1   29   10    1 o  219.679   6.5001   3.8991   0.2295   3.7867   0.3199   4.0183   0.3294  215.887   9.2204  222.391   9.2161 -6.503998 13.03655 
1 1 1   29   10    2 f  127.824   7.8825   1.3292   0.1611   1.5941   0.2267   1.0588   0.2290  139.488   10.186  112.814   12.862 26.67355 16.40689 
1 1 1   29   10    3 o   76.103   11.263   0.4841   0.1336   0.6650   0.1956   0.3261   0.1828   88.588   14.223   61.421   17.612 27.16677 22.63830 
1 1 1   29   10    4 o  109.012   7.6466   0.9694   0.1331   0.9524   0.1796   0.9902   0.1982  107.319   10.553  109.175   11.469 -1.856339 15.58496 
1 1 1   29   10    5 o  107.136   7.7769   0.9388   0.1330   0.9153   0.1927   0.9602   0.1837  104.641   11.659  107.501   10.781 -2.859779 15.87919 
1 1 1   29   10    6 o   52.448   14.080   0.2401   0.1212   0.3033   0.1729   0.1791   0.1699   58.564   17.223   48.166   17.273 10.39726 24.39249 
1 1 1   29   10    7 o  104.867   8.6875   0.9096   0.1451   0.6567   0.2016   1.1810   0.2089   86.472   15.057  118.585   11.092 -32.11220 18.70162 
1 1 1   29   10    8 o   37.500   14.511   0.0883   0.1245   0.1410   0.1848   0.0444   0.1684   45.524   17.661   38.354   16.119 7.170666 23.91149 
1 1 1   29   10    9 o   67.323   13.648   0.4058   0.1426   0.4300   0.1993   0.3803   0.2042   67.167   18.067   62.990   18.765 4.177345 26.04877 
1 1 1   29   10   10 o   47.983   16.227   0.2128   0.1488   0.2694   0.2155   0.1614   0.2056   53.137   19.400   46.044   18.393 7.093277 26.73347 
1 1 1   29   11    0 o   55.831   19.294   0.3406   0.1560   0.3406   0.1560   0.3406   0.1560   55.831   19.294   55.831   19.294 0.000000 0.000000 
1 1 1   29   11    1 o   95.991   8.4382   0.7540   0.1288   0.6673   0.1785   0.8482   0.1861   89.175   12.828  101.069   11.675 -11.89447 17.34493 
1 1 1   29   11    2 o   50.486   12.949   0.2182   0.1056   0.0517   0.1462   0.3997   0.1526   37.656   15.342   68.196   14.378 -30.53944 21.02618 
1 1 1   29   11    3 o  117.857   8.0405   1.1340   0.1514   1.1842   0.2212   1.0898   0.2076  119.426   11.675  114.605   11.424 4.821259 16.33464 
1 1 1   29   11    4 o   95.903   8.2782   0.7546   0.1263   0.5974   0.1747   0.9268   0.1829   83.783   13.429  105.604   10.936 -21.82158 17.31865 
1 1 1   29   11    5 o   69.817   12.317   0.4162   0.1331   0.7594   0.2006   0.1458   0.1780   94.356   13.622   46.323   17.494 48.03378 22.17184 
1 1 1   29   11    6 o  131.841   6.9900   1.4189   0.1476   1.4939   0.2091   1.3445   0.2083  134.310   9.7548  127.170   10.279 7.139992 14.17114 
1 1 1   29   11    7 o   60.689   12.944   0.3220   0.1224   0.4829   0.1709   0.1527   0.1753   73.868   14.914   46.080   17.371 27.78759 22.89480 
1 1 1   29   11    8 o  105.406   8.7242   0.9240   0.1464   0.9011   0.2060   0.9474   0.2082  102.130   12.837  104.875   12.607 -2.744652 17.99203 
1 1 1   29   11    9 o   51.975   15.051   0.2481   0.1329   0.2479   0.1831   0.2484   0.1934   52.172   17.994   52.390   18.467 -0.2177505 25.78335 
1 1 1   29   12    0 o  194.062   8.0198   3.0848   0.2491   3.0848   0.2491   3.0848   0.2491  194.062   8.0198  194.062   8.0198 0.000000 0.000000 
1 1 1   29   12    1 o  104.589   7.6593   0.8925   0.1278   0.7858   0.1762   1.0112   0.1858   97.145   11.510  110.631   10.578 -13.48619 15.63251 
1 1 1   29   12    2 o  264.853   6.4531   5.6794   0.2747   5.7297   0.3821   5.6257   0.3951  265.085   8.9691  262.497   9.3661 2.588806 12.96795 
1 1 1   29   12    3 o   94.682   8.6124   0.7367   0.1296   0.8296   0.1894   0.6548   0.1778   99.508   12.091   87.971   12.963 11.53750 17.72652 
1 1 1   29   12    4 f   56.130   13.001   0.2725   0.1150   0.4223   0.1592   0.1091   0.1662   69.672   14.680   43.020   16.735 26.65196 22.26079 
1 1 1   29   12    5 o  167.466   6.4501   2.2767   0.1736   2.2123   0.2591   2.3291   0.2338  163.676   9.8965  168.483   8.6656 -4.807053 13.15416 
1 1 1   29   12    6 o   64.558   11.989   0.3582   0.1198   0.3539   0.1674   0.3628   0.1715   62.876   16.400   63.608   16.600 -0.7310905 23.33484 
1 1 1   29   12    7 o  160.694   6.7591   2.1059   0.1745   2.1033   0.2476   2.1085   0.2460  159.070   9.7349  159.308   9.6564 -0.2385406 13.71181 
1 1 1   29   12    8 o   48.138   14.607   0.2060   0.1229   0.2200   0.1755   0.1926   0.1721   50.450   17.605   48.214   17.375 2.235447 24.73516 
1 1 1   29   12    9 o   67.517   31.499   0.3811   0.8401   0.3811   0.8401   0.0000   0.0000   67.517   31.499  ?   ?  0.000000 31.49928 
1 1 1   29   13    0 o   87.767   12.960   0.6816   0.1711   0.6816   0.1711   0.6816   0.1711   87.767   12.960   87.767   12.960 0.000000 0.000000 
1 1 1   29   13    1 o  138.502   6.5693   1.5541   0.1462   1.7826   0.2092   1.3357   0.2045  147.587   8.8601  127.322   10.076 20.26402 13.41734 
1 1 1   29   13    2 o   47.186   13.555   0.1901   0.1082   0.1856   0.1458   0.1957   0.1614   47.908   16.068   49.456   16.904 -1.548103 23.32215 
1 1 1   29   13    3 o   29.240   12.328   0.0117   0.0990   0.0479   0.1437  -0.0211   0.1366   36.929   15.147   31.944   13.980 4.984854 20.61243 
1 1 1   29   13    4 o  160.802   7.0768   2.1019   0.1829   1.9744   0.2559   2.2350   0.2614  154.506   10.368  164.617   9.9276 -10.11086 14.35431 
1 1 1   29   13    5 o  122.194   7.2358   1.2200   0.1415   1.2692   0.2025   1.1731   0.1977  123.617   10.288  118.746   10.465 4.870018 14.67538 
1 1 1   29   13    6 o  127.589   7.5954   1.3346   0.1550   1.4519   0.2299   1.2369   0.2099  131.711   10.963  121.551   10.861 10.16002 15.43208 
1 1 1   29   13    7 o   36.742   14.185   0.0846   0.1187   0.2581   0.1659  -0.0978   0.1700   53.788   17.079   31.725   14.578 22.06313 22.45456 
1 1 1   29   13    8 o   48.132   21.016   0.0645   0.3072   0.0645   0.3072   0.0000   0.0000   48.132   21.016  ?   ?  0.000000 21.01587 
1 1 1   29   14    0 o   67.632   16.195   0.4456   0.1527   0.4456   0.1527   0.4456   0.1527   67.632   16.195   67.632   16.195 0.000000 0.000000 
1 1 1   29   14    1 o   49.738   12.617   0.2130   0.1010   0.2448   0.1429   0.1812   0.1428   53.302   15.654   47.361   15.899 5.940929 22.31153 
1 1 1   29   14    2 o  121.706   6.6991   1.2050   0.1305   1.2345   0.1857   1.1762   0.1835  122.439   9.5124  119.456   9.6402 2.983063 13.54327 
1 1 1   29   14    3 o  121.329   7.2165   1.2006   0.1401   1.3266   0.2104   1.1002   0.1877  126.566   10.435  115.257   10.243 11.30952 14.62249 
1 1 1   29   14    4 o  171.082   6.2494   2.3739   0.1718   2.3916   0.2539   2.3590   0.2333  170.514   9.3028  169.638   8.5868 0.8762054 12.66001 
1 1 1   29   14    5 o   56.951   12.950   0.2824   0.1158   0.2876   0.1589   0.2765   0.1692   56.981   16.442   56.061   17.170 0.9194336 23.77287 
1 1 1   29   14    6 o   68.417   13.099   0.4079   0.1388   0.4364   0.1975   0.3802   0.1950   69.041   17.714   64.422   18.093 4.619217 25.32096 
1 1 1   29   14    7 o   73.987   18.055   0.5133   0.2128   0.2879   0.2775   0.8348   0.3314   57.917   21.850   91.496   22.659 -33.57911 31.47787 
1 1 1   29   15    0 o   62.648   18.032   0.4081   0.1574   0.4081   0.1574   0.4081   0.1574   62.648   18.032   62.648   18.032 0.000000 0.000000 
1 1 1   29   15    1 o  120.919   6.9677   1.1907   0.1348   1.1984   0.1931   1.1834   0.1884  120.447   10.067  119.748   9.8762 0.6995010 14.10243 
1 1 1   29   15    2 o   45.587   13.366   0.1771   0.1043   0.1300   0.1514   0.2195   0.1438   43.482   16.191   50.826   15.869 -7.343674 22.67134 
1 1 1   29   15    3 o   95.279   8.3907   0.7469   0.1272   0.7863   0.1775   0.7053   0.1823   96.773   11.648   91.175   12.792 5.598007 17.30006 
1 1 1   29   15    4 o   56.692   12.550   0.2784   0.1113   0.3305   0.1581   0.2273   0.1567   61.037   15.947   51.610   16.624 9.426949 23.03622 
1 1 1   29   15    5 o  142.846   7.4732   1.6711   0.1710   1.8983   0.2431   1.4489   0.2404  151.137   10.067  131.275   11.514 19.86246 15.29443 
1 1 1   29   15    6 o   48.696   19.086   0.1622   0.2175   0.5406   0.3177  -0.1712   0.2983   73.925   23.656   40.764   18.935 33.16103 30.30047 
1 1 1   29   16    0 o  163.793   8.4417   2.2250   0.2208   2.2250   0.2208   2.2250   0.2208  163.793   8.4417  163.793   8.4417 0.000000 0.000000 
1 1 1   29   16    1 o   54.233   12.293   0.2536   0.1047   0.2567   0.1505   0.2506   0.1456   54.374   16.093   53.749   15.808 0.6248817 22.55807 
1 1 1   29   16    2 o   66.147   10.371   0.3685   0.1066   0.3397   0.1490   0.3987   0.1527   62.187   15.066   67.615   14.486 -5.427921 20.90028 
1 1 1   29   16    3 o   59.298   12.033   0.3027   0.1108   0.2358   0.1540   0.3743   0.1594   52.314   16.437   65.066   15.472 -12.75173 22.57333 
1 1 1   29   16    4 o  106.307   8.2002   0.9308   0.1390   0.8279   0.1923   1.0435   0.2012   98.674   12.400  111.374   11.402 -12.70090 16.84515 
1 1 1   29   16    5 o   66.019   24.991   0.3864   0.3638   0.3864   0.3638   0.0000   0.0000   66.019   24.991  ?   ?  0.000000 24.99133 
1 1 1   29   17    0 o   60.754   19.092   0.4062   0.1637   0.4062   0.1637   0.4062   0.1637   60.754   19.092   60.754   19.092 0.000000 0.000000 
1 1 1   29   17    1 o   45.027   13.623   0.1727   0.1070   0.3356   0.1585   0.0366   0.1450   61.533   15.914   36.154   15.057 25.37882 21.90859 
1 1 1   29   17    2 o   62.096   14.918   0.3404   0.1470   0.4010   0.2239   0.2944   0.1949   66.406   19.620   57.921   18.526 8.484703 26.98450 
1 1 1   29   17    3 o   53.287   23.229   0.0490   0.3739   0.0490   0.3739   0.0000   0.0000   53.287   23.229  ?   ?  0.000000 23.22859 
1 1 1   30    1    0 o  376.791   7.1462   11.444   0.4324   11.444   0.4324   11.444   0.4324  376.791   7.1462  376.791   7.1462 0.000000 0.000000 
1 1 1   30    1    1 o  237.117   5.3250   4.5233   0.2029   4.3870   0.2996   4.6387   0.2758  233.335   7.9894  240.003   7.1509 -6.668076 10.72220 
1 1 1   30    1    2 o  489.642   4.6409   19.283   0.3652   20.083   0.5396   18.608   0.4960  499.414   6.7241  480.763   6.4196 18.65076 9.296530 
1 1 1   30    1    3 o  225.497   5.4632   4.0922   0.1980   4.0255   0.2804   4.1584   0.2796  223.469   7.8071  227.142   7.6595 -3.672882 10.93702 
1 1 1   30    1    4 o  109.827   7.2102   0.9765   0.1265   1.0896   0.1855   0.8781   0.1730  115.652   10.084  103.656   10.535 11.99583 14.58306 
1 1 1   30    1    5 o  115.118   7.2927   1.0733   0.1342   1.0304   0.1963   1.1110   0.1839  112.199   11.032  116.747   9.8946 -4.548683 14.81918 
1 1 1   30    1    6 o  197.044   6.2573   3.1317   0.1981   2.8601   0.2793   3.4069   0.2811  187.878   9.2504  205.183   8.5262 -17.30467 12.58037 
1 1 1   30    1    7 o   72.738   9.9364   0.4384   0.1131   0.3856   0.1563   0.4964   0.1639   67.037   14.896   76.529   13.835 -9.491936 20.32979 
1 1 1   30    1    8 o   73.525   11.118   0.4539   0.1273   0.3582   0.1769   0.5566   0.1833   63.879   16.949   80.456   14.716 -16.57650 22.44594 
1 1 1   30    1    9 o  100.024   9.5334   0.8312   0.1514   0.6606   0.2079   1.0238   0.2209   86.737   15.484  109.765   12.759 -23.02766 20.06339 
1 1 1   30    1   10 o   56.686   14.332   0.2898   0.1306   0.4152   0.1722   0.1200   0.2004   67.217   16.147   44.848   18.075 22.36935 24.23727 
1 1 1   30    1   11 o   73.374   12.261   0.4782   0.1395   0.4677   0.1973   0.4887   0.1972   69.234   17.673   70.973   17.419 -1.739693 24.81432 
1 1 1   30    1   12 o   31.689   13.819   0.0116   0.1324   0.1326   0.1805  -0.1295   0.1949   42.326   17.119   31.649   14.895 10.67655 22.69254 
1 1 1   30    1   13 o   27.245   12.615  -0.0572   0.1309   0.0333   0.1916  -0.1363   0.1792   36.068   16.129   28.998   13.830 7.070496 21.24660 
1 1 1   30    2    0 o   61.621   18.361   0.3799   0.1583   0.3799   0.1583   0.3799   0.1583   61.621   18.361   61.621   18.361 0.000000 0.000000 
1 1 1   30    2    1 o   23.231   10.843  -0.0960   0.0997   0.0176   0.1422  -0.2059   0.1399   35.484   14.857   24.934   11.980 10.54908 19.08538 
1 1 1   30    2    2 o  178.993   5.8557   2.5790   0.1684   2.6902   0.2396   2.4703   0.2368  182.655   8.1626  175.011   8.4212 7.644257 11.72791 
1 1 1   30    2    3 o  346.505   5.0131   9.6616   0.2791   9.6512   0.3960   9.6719   0.3936  346.056   7.1210  346.434   7.0692 -0.3779907 10.03406 
1 1 1   30    2    4 o   75.094   10.868   0.4661   0.1273   0.4362   0.1635   0.5120   0.2030   71.886   14.652   77.634   16.759 -5.748276 22.26092 
1 1 1   30    2    5 o  162.736   6.7536   2.1362   0.1766   2.0121   0.2310   2.3110   0.2741  157.417   9.1697  168.550   10.167 -11.13275 13.69128 
1 1 1   30    2    6 o  136.626   6.6774   1.5073   0.1466   1.6611   0.2151   1.3738   0.2004  142.775   9.4261  129.734   9.6815 13.04126 13.51232 
1 1 1   30    2    7 o  145.158   6.3194   1.7034   0.1474   1.9775   0.2141   1.4562   0.2033  155.777   8.5853  133.371   9.5474 22.40662 12.83985 
1 1 1   30    2    8 o   36.425   13.737   0.0845   0.1097  -0.0829   0.1555   0.2503   0.1547   31.164   14.175   53.915   16.396 -22.75126 21.67434 
1 1 1   30    2    9 o   29.008   12.850  -0.0289   0.1187   0.0375   0.1579  -0.1154   0.1802   37.239   15.627   32.301   14.902 4.937187 21.59330 
1 1 1   30    2   10 o   66.099   14.461   0.3950   0.1493   0.3109   0.2019   0.4965   0.2219   57.687   18.890   71.875   18.943 -14.18769 26.75220 
1 1 1   30    2   11 o   92.870   10.059   0.7404   0.1477   0.7031   0.2044   0.7812   0.2137   87.146   15.146   92.091   14.954 -4.944588 21.28450 
1 1 1   30    2   12 o   34.752   14.226   0.0693   0.1264  -0.0700   0.1734   0.2276   0.1848   31.697   14.622   48.571   17.928 -16.87406 23.13465 
1 1 1   30    2   13 o   39.482   18.742  -0.0429   0.3213   0.0084   0.3612  -0.2370   0.7027   42.001   19.920   45.678   22.851 -3.676746 30.31450 
1 1 1   30    3    0 o  100.301   12.666   0.8529   0.1953   0.8529   0.1953   0.8529   0.1953  100.301   12.666  100.301   12.666 0.000000 0.000000 
1 1 1   30    3    1 o  112.803   7.7113   1.0306   0.1389   0.8796   0.1941   1.1892   0.1990  103.561   11.877  120.861   10.346 -17.29976 15.75140 
1 1 1   30    3    2 o  152.605   6.3728   1.8758   0.1563   1.7967   0.2251   1.9494   0.2172  148.841   9.4589  155.161   8.7458 -6.319107 12.88255 
1 1 1   30    3    3 o   61.144   11.892   0.3134   0.1126   0.2469   0.1653   0.3710   0.1539   54.941   16.995   66.191   14.833 -11.24974 22.55778 
1 1 1   30    3    4 o  133.717   6.6269   1.4416   0.1424   1.4168   0.2076   1.4637   0.1957  131.922   9.8637  134.226   9.1271 -2.303467 13.43859 
1 1 1   30    3    5 o   44.133   14.298   0.1552   0.1158   0.0095   0.1722   0.2755   0.1565   38.088   16.169   57.082   16.268 -18.99390 22.93639 
1 1 1   30    3    6 o  149.150   6.6259   1.7975   0.1588   1.6100   0.2382   1.9475   0.2131  140.152   10.657  154.722   8.6035 -14.56960 13.69619 
1 1 1   30    3    7 o  106.736   8.4014   0.9321   0.1429   0.8235   0.2148   1.0185   0.1915   98.717   13.927  110.951   10.881 -12.23421 17.67310 
1 1 1   30    3    8 o   55.430   14.587   0.2689   0.1317  -0.0004   0.2014   0.4699   0.1741   39.649   17.167   73.229   15.284 -33.57906 22.98529 
1 1 1   30    3    9 o   60.045   13.636   0.3187   0.1286   0.2728   0.1881   0.3591   0.1762   55.455   18.235   62.722   17.038 -7.266735 24.95593 
1 1 1   30    3   10 o   80.051   11.229   0.5531   0.1405   0.5581   0.2125   0.5492   0.1872   76.860   17.585   77.441   15.585 -0.5811844 23.49696 
1 1 1   30    3   11 o   58.962   14.411   0.3241   0.1354   0.2045   0.1985   0.4283   0.1852   48.608   18.444   66.227   17.234 -17.61938 25.24206 
1 1 1   30    3   12 o   41.701   15.535   0.1533   0.1394   0.1076   0.2034   0.1936   0.1914   41.624   17.616   46.095   17.950 -4.471569 25.15010 
1 1 1   30    4    0 o  318.084   6.8718   8.1661   0.3509   8.1661   0.3509   8.1661   0.3509  318.084   6.8718  318.084   6.8718 0.000000 0.000000 
1 1 1   30    4    1 o   62.124   11.384   0.3223   0.1095   0.4562   0.1571   0.1959   0.1526   73.752   13.758   49.969   16.427 23.78217 21.42720 
1 1 1   30    4    2 o   92.577   8.5099   0.6978   0.1252   0.6932   0.1764   0.7025   0.1777   91.617   12.289   92.241   12.296 -0.6237183 17.38379 
1 1 1   30    4    3 o   92.618   8.3436   0.6985   0.1229   0.5322   0.1702   0.8791   0.1775   79.717   13.788  103.587   10.821 -23.87060 17.52684 
1 1 1   30    4    4 o   90.832   8.2513   0.6724   0.1191   0.8017   0.1725   0.5545   0.1647   98.748   11.060   81.481   13.018 17.26793 17.08187 
1 1 1   30    4    5 o   91.813   8.3182   0.6881   0.1214   0.6904   0.1746   0.6859   0.1689   91.157   12.230   90.948   11.835 0.2090225 17.01843 
1 1 1   30    4    6 o  167.758   6.0217   2.2733   0.1623   2.2854   0.2316   2.2617   0.2276  167.520   8.6311  166.673   8.5278 0.8468018 12.13342 
1 1 1   30    4    7 o   98.996   10.091   0.8110   0.1583   1.0116   0.2259   0.6177   0.2218  109.670   13.078   83.992   17.019 25.67824 21.46315 
1 1 1   30    4    8 o  111.668   8.4386   1.0266   0.1503   0.9650   0.2149   1.0856   0.2103  106.604   12.800  113.632   11.684 -7.027756 17.33115 
1 1 1   30    4    9 o  145.586   7.5164   1.7425   0.1752   2.0673   0.2535   1.4452   0.2425  157.218   10.087  130.446   11.694 26.77171 15.44365 
1 1 1   30    4   10 o   96.191   9.4593   0.7815   0.1443   0.9332   0.2059   0.6349   0.2024  103.305   12.667   83.168   15.719 20.13656 20.18781 
1 1 1   30    4   11 o   47.469   15.569   0.2085   0.1371   0.4411   0.1805  -0.1094   0.2109   67.415   16.736   34.212   15.902 33.20259 23.08619 
1 1 1   30    4   12 o   70.162   13.970   0.4709   0.1520   0.5065   0.2126   0.4337   0.2174   68.321   18.780   62.327   19.520 5.993675 27.08779 
1 1 1   30    5    0 o  227.754   8.2994   4.2067   0.3028   4.2067   0.3028   4.2067   0.3028  227.754   8.2994  227.754   8.2994 0.000000 0.000000 
1 1 1   30    5    1 o  313.130   5.1524   7.8937   0.2593   7.7441   0.3686   8.0401   0.3647  309.827   7.4034  315.728   7.1887 -5.901276 10.31932 
1 1 1   30    5    2 o  168.515   6.0933   2.2884   0.1650   2.2415   0.2371   2.3324   0.2298  166.271   8.9044  169.902   8.4174 -3.631271 12.25315 
1 1 1   30    5    3 o  203.459   5.3568   3.3346   0.1751   3.4951   0.2531   3.1872   0.2426  208.032   7.5708  198.654   7.6001 9.378433 10.72744 
1 1 1   30    5    4 o   93.695   8.0834   0.7154   0.1205   0.7352   0.1741   0.6972   0.1670   94.275   11.744   91.807   11.580 2.468132 16.49242 
1 1 1   30    5    5 f  100.572   7.7586   0.8239   0.1244   0.7609   0.1747   0.8887   0.1772   95.812   11.583  103.850   10.777 -8.037560 15.82107 
1 1 1   30    5    6 o  140.005   7.1766   1.5927   0.1609   1.5994   0.2362   1.5870   0.2199  139.382   10.623  139.056   9.9043 0.3254547 14.52400 
1 1 1   30    5    7 o  189.407   6.4954   2.9097   0.1977   2.9863   0.2883   2.8416   0.2716  190.916   9.3980  186.357   9.0697 4.559250 13.06067 
1 1 1   30    5    8 o  124.990   8.2063   1.2856   0.1639   1.1402   0.2250   1.4499   0.2393  116.000   12.257  131.354   11.449 -15.35400 16.77237 
1 1 1   30    5    9 o  149.639   7.4195   1.8377   0.1784   1.8990   0.2549   1.7787   0.2498  150.145   10.633  145.197   10.783 4.947800 15.14421 
1 1 1   30    5   10 o   81.240   11.017   0.5699   0.1401   0.8765   0.2121   0.3324   0.1867   99.355   13.644   58.968   18.027 40.38746 22.60868 
1 1 1   30    5   11 o   44.462   15.266   0.1785   0.1317   0.2542   0.1848   0.1002   0.1878   51.472   18.058   41.401   17.181 10.07116 24.92535 
1 1 1   30    5   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   30    6    0 f  477.189   6.6533   18.383   0.5100   18.383   0.5100   18.383   0.5100  477.189   6.6533  477.189   6.6533 0.000000 0.000000 
1 1 1   30    6    1 o  246.894   5.1265   4.9089   0.2034   5.0340   0.2901   4.7879   0.2853  249.741   7.2281  243.553   7.2886 6.188354 10.26491 
1 1 1   30    6    2 o  186.765   5.5337   2.8106   0.1661   2.6030   0.2344   3.0199   0.2353  179.440   8.1295  193.355   7.5738 -13.91559 11.11089 
1 1 1   30    6    3 o  177.982   5.6186   2.5537   0.1607   2.8192   0.2329   2.3122   0.2221  186.729   7.7600  169.047   8.1743 17.68146 11.27106 
1 1 1   30    6    4 o  139.709   6.4847   1.5765   0.1456   1.7552   0.2160   1.4277   0.1971  146.751   9.2062  132.271   9.3318 14.48013 13.10861 
1 1 1   30    6    5 o   75.544   9.3909   0.4715   0.1115   0.3536   0.1552   0.5976   0.1605   63.985   15.298   84.489   12.169 -20.50393 19.54767 
1 1 1   30    6    6 o  147.174   6.9811   1.7567   0.1651   1.4701   0.2306   2.0583   0.2365  133.346   10.855  158.469   9.3289 -25.12265 14.31284 
1 1 1   30    6    7 o  121.217   7.9029   1.2039   0.1531   1.0598   0.2130   1.3579   0.2202  112.283   11.988  127.725   10.833 -15.44177 16.15757 
1 1 1   30    6    8 o  138.164   7.2448   1.5638   0.1603   1.7620   0.2319   1.3823   0.2219  145.458   9.9793  128.342   10.859 17.11594 14.74794 
1 1 1   30    6    9 o  105.861   8.4334   0.9317   0.1423   0.9773   0.2026   0.8875   0.1998  106.639   12.034  101.292   12.545 5.346657 17.38355 
1 1 1   30    6   10 o   36.077   14.159   0.0819   0.1198   0.0184   0.1729   0.1406   0.1662   36.643   15.886   43.512   16.787 -6.869579 23.11184 
1 1 1   30    6   11 o   41.554   15.081   0.1489   0.1300   0.5651   0.1874  -0.2365   0.1804   76.721   15.732   27.339   13.250 49.38148 20.56855 
1 1 1   30    7    0 o  108.987   12.770   1.0096   0.2156   1.0096   0.2156   1.0096   0.2156  108.987   12.770  108.987   12.770 0.000000 0.000000 
1 1 1   30    7    1 o  382.836   5.0539   11.807   0.3109   11.281   0.4363   12.350   0.4432  373.689   7.2656  391.061   7.0522 -17.37219 10.12537 
1 1 1   30    7    2 o  155.615   6.3292   1.9543   0.1583   1.8448   0.2284   2.0554   0.2195  150.495   9.4919  159.068   8.6211 -8.572876 12.82261 
1 1 1   30    7    3 o  136.152   6.3835   1.4969   0.1397   1.3812   0.1979   1.6117   0.1971  130.049   9.5357  140.703   8.7625 -10.65385 12.95030 
1 1 1   30    7    4 o  123.857   7.3216   1.2463   0.1451   1.0618   0.2038   1.4361   0.2066  113.377   11.336  132.435   9.7768 -19.05846 14.96996 
1 1 1   30    7    5 o   55.869   12.947   0.2680   0.1140   0.3491   0.1603   0.1852   0.1620   63.340   15.803   48.795   16.923 14.54566 23.15391 
1 1 1   30    7    6 o   61.220   12.250   0.3211   0.1163   0.4540   0.1598   0.1713   0.1696   72.461   14.229   47.799   17.248 24.66216 22.35930 
1 1 1   30    7    7 o  118.311   7.7917   1.1481   0.1473   1.5517   0.2206   0.8236   0.1979  136.718   10.115   98.332   12.827 38.38538 16.33550 
1 1 1   30    7    8 o  190.089   7.1551   2.9541   0.2186   3.4321   0.3068   2.4615   0.3115  203.641   9.3749  170.940   11.404 32.70082 14.76258 
1 1 1   30    7    9 o   37.954   14.796   0.0910   0.1302  -0.2045   0.1816   0.4033   0.1867   29.108   13.895   65.615   17.415 -36.50683 22.27839 
1 1 1   30    7   10 o   59.831   14.114   0.3287   0.1335   0.5714   0.1894   0.0892   0.1882   78.456   15.575   41.465   17.203 36.99127 23.20558 
1 1 1   30    7   11 o   46.806   21.877  -0.0206   0.4082  -0.6756   0.7509   0.2542   0.4864   48.200   24.036   55.487   25.174 -7.286728 34.80633 
1 1 1   30    8    0 o   74.785   16.610   0.5237   0.1745   0.5237   0.1745   0.5237   0.1745   74.785   16.610   74.785   16.610 0.000000 0.000000 
1 1 1   30    8    1 o   77.859   10.050   0.5008   0.1228   0.5741   0.1734   0.4271   0.1739   82.624   13.529   70.546   15.743 12.07771 20.75712 
1 1 1   30    8    2 o  234.575   5.7277   4.4399   0.2159   4.2037   0.3036   4.6816   0.3071  227.727   8.2960  240.409   7.9498 -12.68207 11.49012 
1 1 1   30    8    3 o  199.267   6.2610   3.2084   0.2005   3.2430   0.2885   3.1760   0.2788  199.749   8.9872  197.728   8.7753 2.020447 12.56089 
1 1 1   30    8    4 o  138.063   6.8178   1.5434   0.1513   1.5835   0.2118   1.5016   0.2161  139.027   9.5359  135.229   10.018 3.798538 13.83055 
1 1 1   30    8    5 o  116.187   7.1528   1.0997   0.1329   1.3829   0.1937   0.8476   0.1827  129.748   9.3505  100.797   11.486 28.95167 14.81077 
1 1 1   30    8    6 o  122.851   7.5995   1.2341   0.1493   1.0810   0.2078   1.3975   0.2147  113.648   11.536  129.818   10.377 -16.17007 15.51631 
1 1 1   30    8    7 o  108.552   8.3932   0.9718   0.1453   0.8650   0.2028   1.0844   0.2082  100.657   12.829  113.432   11.585 -12.77546 17.28560 
1 1 1   30    8    8 o   72.279   12.077   0.4514   0.1353   0.6323   0.1945   0.2818   0.1884   84.479   14.873   56.031   18.241 28.44771 23.53610 
1 1 1   30    8    9 o   46.871   15.351   0.1928   0.1333   0.1174   0.1901   0.2657   0.1870   43.869   17.631   54.072   18.196 -10.20217 25.33687 
1 1 1   30    8   10 o   40.620   14.903   0.1337   0.1274  -0.0806   0.1760   0.3700   0.1848   32.209   14.811   61.403   17.732 -29.19428 23.10404 
1 1 1   30    9    0 o  284.990   7.5905   6.6031   0.3471   6.6031   0.3471   6.6031   0.3471  284.990   7.5905  284.990   7.5905 0.000000 0.000000 
1 1 1   30    9    1 o  119.107   7.1396   1.1520   0.1360   1.0125   0.1908   1.2962   0.1940  110.840   10.852  125.836   9.6659 -14.99568 14.53217 
1 1 1   30    9    2 o   89.367   9.0447   0.6559   0.1281   0.6438   0.1802   0.6682   0.1822   87.478   13.230   89.188   13.101 -1.710060 18.61906 
1 1 1   30    9    3 o   34.469   13.649   0.0566   0.1123   0.1322   0.1577  -0.0212   0.1599   44.403   16.526   34.810   15.181 9.592648 22.44071 
1 1 1   30    9    4 o   51.513   13.168   0.2284   0.1094   0.3600   0.1581   0.1075   0.1516   64.270   15.491   41.949   16.070 22.32088 22.32126 
1 1 1   30    9    5 f   87.370   9.5489   0.6327   0.1319   0.6379   0.1912   0.6279   0.1822   86.180   14.308   85.708   13.686 0.4717102 19.79945 
1 1 1   30    9    6 o  144.006   6.5816   1.6852   0.1523   1.7815   0.2164   1.5906   0.2144  147.011   9.2067  138.693   9.6804 8.318100 13.35938 
1 1 1   30    9    7 f  108.190   7.7958   0.9629   0.1346   1.0151   0.1918   0.9121   0.1890  109.867   11.012  103.878   11.517 5.988983 15.93428 
1 1 1   30    9    8 o   72.742   12.013   0.4574   0.1355   0.3548   0.1903   0.5630   0.1931   61.915   18.028   79.100   15.744 -17.18491 23.93528 
1 1 1   30    9    9 o   70.333   12.370   0.4353   0.1347   0.3070   0.1864   0.5756   0.1949   57.115   18.102   79.115   15.882 -21.99954 24.08156 
1 1 1   30    9   10 o   65.918   31.460   0.4432   0.9302   0.4432   0.9302   0.0000   0.0000   65.918   31.460  ?   ?  0.000000 31.46012 
1 1 1   30   10    0 o  179.665   8.5201   2.6487   0.2447   2.6487   0.2447   2.6487   0.2447  179.665   8.5201  179.665   8.5201 0.000000 0.000000 
1 1 1   30   10    1 o   55.119   13.257   0.2607   0.1160   0.2100   0.1579   0.3202   0.1709   50.788   16.709   60.791   16.890 -10.00211 23.75881 
1 1 1   30   10    2 o   34.619   13.704   0.0575   0.1131   0.2052   0.1637  -0.0777   0.1566   50.556   17.021   31.675   14.335 18.88132 22.25343 
1 1 1   30   10    3 f   93.176   8.4376   0.7124   0.1250   0.6354   0.1782   0.7869   0.1753   86.632   13.218   97.161   11.448 -10.52839 17.48611 
1 1 1   30   10    4 o   93.151   9.5108   0.7173   0.1404   0.7445   0.2020   0.6919   0.1952   93.511   13.859   90.056   13.942 3.454796 19.65840 
1 1 1   30   10    5 o  107.080   7.9141   0.9400   0.1352   0.9829   0.1947   0.9000   0.1880  108.408   11.342  103.638   11.479 4.770233 16.13721 
1 1 1   30   10    6 o   39.027   13.802   0.1157   0.1081   0.0853   0.1506   0.1480   0.1553   39.824   15.796   44.811   16.450 -4.986343 22.80594 
1 1 1   30   10    7 o  146.570   6.9406   1.7525   0.1635   1.7150   0.2389   1.7854   0.2241  143.297   10.448  146.671   9.5621 -3.373428 14.16340 
1 1 1   30   10    8 o   75.040   12.617   0.4908   0.1467   0.6244   0.2140   0.3722   0.2016   82.692   16.679   63.000   18.620 19.69172 24.99801 
1 1 1   30   10    9 o   76.536   12.624   0.5185   0.1498   0.2376   0.1937   0.9369   0.2364   51.450   18.447  101.707   14.908 -50.25680 23.71761 
1 1 1   30   11    0 o   66.854   20.751   0.4770   0.1953   0.4770   0.1953   0.4770   0.1953   66.854   20.751   66.854   20.751 0.000000 0.000000 
1 1 1   30   11    1 o  154.504   7.1185   1.9357   0.1767   1.7212   0.2533   2.1392   0.2467  144.397   10.998  161.571   9.5455 -17.17427 14.56291 
1 1 1   30   11    2 o  134.750   7.5100   1.4790   0.1620   1.6815   0.2384   1.3054   0.2207  142.829   10.461  125.564   11.052 17.26482 15.21748 
1 1 1   30   11    3 o  111.483   8.4657   1.0189   0.1505   1.0567   0.2171   0.9838   0.2089  112.371   12.218  108.390   12.207 3.981071 17.27146 
1 1 1   30   11    4 o   56.973   12.952   0.2807   0.1159   0.2837   0.1641   0.2777   0.1637   56.992   16.784   56.453   16.801 0.5391693 23.74850 
1 1 1   30   11    5 o   32.020   13.123   0.0353   0.1078   0.0564   0.1543   0.0151   0.1506   38.330   15.705   35.438   15.084 2.892284 21.77523 
1 1 1   30   11    6 o  131.479   7.1774   1.4132   0.1511   1.2385   0.2100   1.6005   0.2174  121.705   10.854  138.939   9.8018 -17.23476 14.62458 
1 1 1   30   11    7 o   76.529   11.476   0.5006   0.1368   0.5265   0.1925   0.4741   0.1944   76.477   16.166   72.103   17.049 4.373550 23.49469 
1 1 1   30   11    8 o   36.969   14.744   0.0765   0.1319   0.0849   0.1943   0.0693   0.1796   42.323   17.511   40.374   16.783 1.948742 24.25537 
1 1 1   30   12    0 o   65.760   18.643   0.4456   0.1706   0.4456   0.1706   0.4456   0.1706   65.760   18.643   65.760   18.643 0.000000 0.000000 
1 1 1   30   12    1 f   95.636   9.2465   0.7538   0.1403   0.8418   0.2004   0.6692   0.1966  100.040   12.757   88.512   14.307 11.52816 19.16877 
1 1 1   30   12    2 f   71.832   10.797   0.4331   0.1208   0.3233   0.1735   0.5365   0.1683   60.720   17.067   79.196   13.720 -18.47640 21.89757 
1 1 1   30   12    3 o  142.681   7.4630   1.6599   0.1705   1.2868   0.2335   2.0865   0.2496  124.156   11.846  159.207   9.8056 -35.05169 15.37746 
1 1 1   30   12    4 o  121.902   7.1213   1.2122   0.1389   1.2402   0.2009   1.1865   0.1923  122.316   10.315  119.699   10.090 2.616371 14.42931 
1 1 1   30   12    5 f  112.658   8.1295   1.0424   0.1462   0.9778   0.2074   1.1062   0.2061  107.640   12.207  114.939   11.303 -7.299362 16.63629 
1 1 1   30   12    6 o   82.592   9.8959   0.5715   0.1287   0.6876   0.1842   0.4606   0.1800   89.384   13.222   71.768   16.013 17.61630 20.76590 
1 1 1   30   12    7 o   46.827   14.830   0.1907   0.1251   0.2380   0.1699   0.1346   0.1850   52.073   17.342   45.083   17.621 6.989849 24.72335 
1 1 1   30   12    8 o   67.150   31.850   0.1116   0.9240   0.1116   0.9240   0.0000   0.0000   67.150   31.850  ?   ?  0.000000 31.85031 
1 1 1   30   13    0 o  165.709   8.4528   2.2691   0.2238   2.2691   0.2238   2.2691   0.2238  165.709   8.4528  165.709   8.4528 0.000000 0.000000 
1 1 1   30   13    1 o   65.033   10.840   0.3567   0.1093   0.4629   0.1580   0.2591   0.1514   73.367   13.909   54.752   16.120 18.61484 21.29136 
1 1 1   30   13    2 o   68.600   11.347   0.3978   0.1207   0.3450   0.1683   0.4538   0.1732   62.602   16.501   72.114   15.411 -9.512218 22.57819 
1 1 1   30   13    3 o  148.181   6.4766   1.7809   0.1542   1.6391   0.2263   1.9038   0.2107  140.902   10.061  152.428   8.6386 -11.52577 13.26079 
1 1 1   30   13    4 o   55.805   13.422   0.2711   0.1189   0.1677   0.1603   0.3977   0.1773   46.831   16.779   66.884   16.578 -20.05285 23.58758 
1 1 1   30   13    5 o   41.798   14.169   0.1406   0.1134   0.1201   0.1597   0.1614   0.1611   42.988   16.489   46.186   16.786 -3.198200 23.52986 
1 1 1   30   13    6 o   46.479   14.206   0.1874   0.1159   0.2688   0.1619   0.1018   0.1660   54.883   16.792   41.883   16.594 12.99936 23.60818 
1 1 1   30   13    7 o   70.656   25.746   0.5073   0.3794   0.5073   0.3794   0.0000   0.0000   70.656   25.746  ?   ?  0.000000 25.74649 
1 1 1   30   14    0 o  128.363   9.5655   1.3831   0.1948   1.3831   0.1948   1.3831   0.1948  128.363   9.5655  128.363   9.5655 0.000000 0.000000 
1 1 1   30   14    1 o   77.004   9.2796   0.4918   0.1125   0.5526   0.1594   0.4314   0.1589   80.668   12.716   70.536   14.500 10.13207 19.28580 
1 1 1   30   14    2 o   89.768   8.7117   0.6643   0.1241   0.7144   0.1701   0.6072   0.1815   92.213   11.743   84.170   13.902 8.042404 18.19771 
1 1 1   30   14    3 o  117.778   7.2329   1.1326   0.1362   1.3090   0.1964   0.9689   0.1892  125.851   9.7865  107.723   11.085 18.12842 14.78725 
1 1 1   30   14    4 o   88.097   10.649   0.6507   0.1477   0.8374   0.2139   0.4807   0.2042   98.794   13.856   73.065   17.600 25.72830 22.39911 
1 1 1   30   14    5 o   52.400   13.881   0.2419   0.1187   0.2512   0.1675   0.2325   0.1684   53.579   17.177   52.023   17.262 1.555477 24.35198 
1 1 1   30   14    6 o   76.821   30.681   0.6065   0.5718   0.6065   0.5718   0.0000   0.0000   76.821   30.681  ?   ?  0.000000 30.68112 
1 1 1   30   15    0 o  152.270   9.1031   1.9370   0.2209   1.9370   0.2209   1.9370   0.2209  152.270   9.1031  152.270   9.1031 0.000000 0.000000 
1 1 1   30   15    1 o   66.355   10.862   0.3721   0.1118   0.5165   0.1617   0.2398   0.1548   77.575   13.460   52.860   16.459 24.71525 21.26160 
1 1 1   30   15    2 o  124.318   7.0842   1.2609   0.1409   1.3752   0.2076   1.1632   0.1919  128.866   10.107  118.429   10.185 10.43719 14.34838 
1 1 1   30   15    3 o  153.210   6.6900   1.9084   0.1647   2.0341   0.2515   1.8139   0.2180  156.740   10.037  148.342   9.1886 8.398361 13.60811 
1 1 1   30   15    4 o   53.836   16.775   0.2546   0.1608   0.3007   0.2242   0.2059   0.2306   58.634   19.921   52.574   19.899 6.060360 28.15667 
1 1 1   30   16    0 f   35.975   20.125   0.1792   0.1743   0.1792   0.1743   0.1792   0.1743   35.975   20.125   35.975   20.125 0.000000 0.000000 
1 1 1   30   16    1 o   75.458   14.740   0.4976   0.1723   0.5990   0.2338   0.3770   0.2550   81.459   18.308   64.893   21.227 16.56622 28.03114 
1 1 1   30   16    2 o   99.429   21.490   0.9208   0.3334   0.8349   0.3934   1.1396   0.6277   92.142   25.634  101.949   33.304 -9.806763 42.02678 
1 1 1   31    1    0 o  204.375   7.5652   3.3804   0.2477   3.3804   0.2477   3.3804   0.2477  204.375   7.5652  204.375   7.5652 0.000000 0.000000 
1 1 1   31    1    1 o  418.379   4.6027   14.081   0.3095   13.931   0.4371   14.232   0.4382  415.895   6.5399  420.374   6.4863 -4.479492 9.210999 
1 1 1   31    1    2 o   99.577   7.7129   0.8042   0.1225   0.8738   0.1772   0.7406   0.1694  103.378   10.826   94.991   11.323 8.387512 15.66580 
1 1 1   31    1    3 o  268.229   5.2524   5.7914   0.2264   5.6787   0.3173   5.9082   0.3231  265.364   7.4415  270.676   7.4280 -5.312286 10.51428 
1 1 1   31    1    4 o   79.701   10.312   0.5229   0.1290   0.3730   0.1794   0.6834   0.1856   66.162   16.831   90.727   13.110 -24.56568 21.33427 
1 1 1   31    1    5 o  257.412   5.5130   5.3395   0.2280   5.1620   0.3156   5.5334   0.3298  252.734   7.7719  261.654   7.8445 -8.919876 11.04256 
1 1 1   31    1    6 o  129.640   7.6262   1.3648   0.1582   1.6039   0.2348   1.1663   0.2140  139.942   10.519  119.014   11.326 20.92731 15.45764 
1 1 1   31    1    7 o   92.526   8.9995   0.7036   0.1321   0.7870   0.1835   0.6141   0.1903   97.096   12.020   84.856   14.477 12.24035 18.81662 
1 1 1   31    1    8 o   43.813   15.030   0.1522   0.1276   0.0829   0.1658   0.2529   0.2000   41.134   16.487   55.130   18.815 -13.99565 25.01684 
1 1 1   31    1    9 o   68.422   12.432   0.4059   0.1317   0.6122   0.1797   0.1669   0.1934   83.760   13.835   47.924   18.203 35.83591 22.86396 
1 1 1   31    1   10 o   69.829   12.720   0.4308   0.1375   0.5591   0.1950   0.3041   0.1938   77.866   16.116   56.939   18.502 20.92707 24.53650 
1 1 1   31    1   11 o   47.458   16.055   0.2061   0.1456   0.2095   0.1968   0.2020   0.2165   48.898   18.409   49.038   19.092 -0.1404648 26.52184 
1 1 1   31    1   12 o   60.583   15.463   0.3622   0.1510   0.2472   0.1984   0.5211   0.2330   49.821   18.537   68.800   19.928 -18.97911 27.21615 
1 1 1   31    2    0 o  177.717   7.8115   2.5621   0.2221   2.5621   0.2221   2.5621   0.2221  177.717   7.8115  177.717   7.8115 0.000000 0.000000 
1 1 1   31    2    1 o  356.326   4.7368   10.216   0.2712   10.591   0.3880   9.8575   0.3793  362.564   6.6598  349.769   6.7481 12.79483 9.481018 
1 1 1   31    2    2 o  431.254   5.0232   14.968   0.3481   14.898   0.5064   15.032   0.4793  429.832   7.3314  431.842   6.9072 -2.010040 10.07268 
1 1 1   31    2    3 o  164.534   6.4768   2.1820   0.1713   1.9143   0.2561   2.3983   0.2303  153.381   10.455  172.325   8.3156 -18.94398 13.35846 
1 1 1   31    2    4 o  221.060   5.5903   3.9373   0.1986   4.1437   0.3092   3.7923   0.2591  226.376   8.5002  216.725   7.4389 9.651886 11.29562 
1 1 1   31    2    5 o  194.373   6.3577   3.0491   0.1986   3.0439   0.3103   3.0526   0.2585  193.330   10.021  194.191   8.2825 -0.8607483 13.00075 
1 1 1   31    2    6 o  127.936   7.9169   1.3318   0.1620   0.8570   0.2209   1.8839   0.2382  101.005   13.984  151.783   9.8182 -50.77801 17.08648 
1 1 1   31    2    7 o   58.857   12.929   0.2977   0.1189   0.2636   0.1720   0.3291   0.1647   55.611   17.355   61.351   16.392 -5.739403 23.87235 
1 1 1   31    2    8 o   27.584   12.268  -0.0335   0.1093   0.0954   0.1619  -0.1413   0.1481   41.508   16.406   27.769   13.043 13.73867 20.95844 
1 1 1   31    2    9 o  100.035   10.307   0.8425   0.1633   0.5863   0.2334   1.0882   0.2286   79.268   18.636  112.472   12.881 -33.20341 22.65442 
1 1 1   31    2   10 o   80.831   11.952   0.5697   0.1506   0.5621   0.2112   0.5775   0.2147   77.082   17.455   78.111   17.535 -1.029518 24.74216 
1 1 1   31    2   11 o   40.628   15.075   0.1332   0.1310   0.0334   0.1923   0.2197   0.1789   38.437   16.708   49.066   17.712 -10.62862 24.34948 
1 1 1   31    2   12 o   53.413   15.061   0.2826   0.1349   0.3775   0.1860   0.1775   0.1958   59.595   17.947   44.918   17.948 14.67707 25.38203 
1 1 1   31    3    0 f  153.152   9.5955   1.9194   0.2340   1.9194   0.2340   1.9194   0.2340  153.152   9.5955  153.152   9.5955 0.000000 0.000000 
1 1 1   31    3    1 o  350.513   5.0139   9.8891   0.2824   9.7827   0.4006   9.9942   0.3982  348.302   7.1581  352.069   7.0374 -3.766510 10.03809 
1 1 1   31    3    2 o  295.186   5.0562   7.0148   0.2398   6.6172   0.3315   7.4513   0.3474  286.415   7.2032  303.944   7.1126 -17.52927 10.12300 
1 1 1   31    3    3 o   71.538   10.235   0.4230   0.1143   0.5930   0.1658   0.2689   0.1578   84.453   12.599   56.592   16.404 27.86081 20.68359 
1 1 1   31    3    4 o  340.705   5.2708   9.3531   0.2886   9.4306   0.4276   9.2882   0.3910  341.550   7.7914  339.118   7.1756 2.432007 10.59221 
1 1 1   31    3    5 o  180.369   6.1690   2.6265   0.1788   3.0379   0.2699   2.3047   0.2387  193.532   8.6782  168.309   8.8570 25.22369 12.39989 
1 1 1   31    3    6 o  181.329   6.2421   2.6586   0.1819   2.8458   0.2599   2.4788   0.2547  187.067   8.6447  174.240   9.1272 12.82629 12.57121 
1 1 1   31    3    7 o   49.804   14.037   0.2137   0.1172   0.2317   0.1587   0.1921   0.1737   52.345   16.715   49.639   17.504 2.706367 24.20265 
1 1 1   31    3    8 o   37.109   14.019   0.0905   0.1143   0.2539   0.1650  -0.0604   0.1586   53.896   17.026   32.275   14.533 21.62152 22.38493 
1 1 1   31    3    9 o   36.659   14.155   0.0853   0.1183   0.1423   0.1685   0.0300   0.1660   44.513   16.971   37.215   15.838 7.298656 23.21297 
1 1 1   31    3   10 o   45.454   15.223   0.1813   0.1309   0.1050   0.1808   0.2653   0.1898   42.171   17.106   53.619   18.328 -11.44758 25.07048 
1 1 1   31    3   11 o   22.570   10.960  -0.1877   0.1250  -0.1811   0.1740  -0.1948   0.1798   28.396   13.568   28.585   13.694 -0.1887283 19.27694 
1 1 1   31    3   12 o   55.782   20.380   0.3590   0.2379   0.2069   0.3580   0.4793   0.3184   49.562   22.113   60.643   23.277 -11.08024 32.10643 
1 1 1   31    4    0 o  438.781   6.6193   15.540   0.4665   15.540   0.4665   15.540   0.4665  438.781   6.6193  438.781   6.6193 0.000000 0.000000 
1 1 1   31    4    1 o  242.973   5.3828   4.7547   0.2102   4.6214   0.2969   4.8885   0.2976  239.247   7.7216  246.094   7.5251 -6.846924 10.78198 
1 1 1   31    4    2 o  268.576   5.1876   5.8095   0.2239   5.8311   0.3113   5.7863   0.3223  268.783   7.2073  267.700   7.4909 1.082397 10.39511 
1 1 1   31    4    3 o  128.584   6.7847   1.3382   0.1397   1.4536   0.2045   1.2372   0.1913  133.561   9.5919  123.138   9.7463 10.42311 13.67462 
1 1 1   31    4    4 o  142.495   6.2536   1.6389   0.1432   1.5499   0.2028   1.7276   0.2023  137.907   9.2021  145.740   8.6759 -7.832703 12.64717 
1 1 1   31    4    5 o  290.923   5.5049   6.8302   0.2574   6.7818   0.3730   6.8742   0.3556  289.183   8.0257  291.285   7.5964 -2.102325 11.05071 
1 1 1   31    4    6 o  258.794   5.7569   5.4141   0.2394   5.7053   0.3479   5.1521   0.3300  264.848   8.1735  251.685   8.1594 13.16289 11.54909 
1 1 1   31    4    7 o  119.963   7.3613   1.1756   0.1412   1.1341   0.1996   1.2172   0.1998  116.738   10.762  121.118   10.366 -4.379532 14.94274 
1 1 1   31    4    8 o   58.697   15.126   0.3074   0.1436   0.2675   0.2026   0.3477   0.2034   55.576   18.938   61.773   18.807 -6.197525 26.69004 
1 1 1   31    4    9 o  108.784   8.4692   0.9834   0.1469   1.1578   0.2062   0.8040   0.2092  116.733   11.129   95.568   14.043 21.16531 17.91871 
1 1 1   31    4   10 o   33.050   13.945   0.0307   0.1268  -0.0583   0.1712   0.1393   0.1889   32.927   14.937   44.702   17.705 -11.77509 23.16376 
1 1 1   31    4   11 f   45.381   15.473   0.1894   0.1353   0.0806   0.1827   0.3212   0.2012   39.839   16.769   56.256   18.871 -16.41726 25.24533 
1 1 1   31    5    0 o   45.172   20.410   0.2459   0.1593   0.2459   0.1593   0.2459   0.1593   45.172   20.410   45.172   20.410 0.000000 0.000000 
1 1 1   31    5    1 o  489.872   4.6850   19.322   0.3688   19.813   0.5283   18.855   0.5151  495.538   6.6348  483.417   6.6303 12.12030 9.379869 
1 1 1   31    5    2 o  388.445   4.7743   12.152   0.2980   12.308   0.4277   12.005   0.4155  390.462   6.8159  385.648   6.7049 4.814514 9.560987 
1 1 1   31    5    3 o  119.041   6.8916   1.1486   0.1313   1.2584   0.1901   1.0486   0.1814  124.129   9.6074  113.147   10.085 10.98134 13.92859 
1 1 1   31    5    4 o   31.554   12.819   0.0347   0.1017  -0.0421   0.1442   0.1107   0.1434   32.005   14.170   41.818   15.723 -9.813221 21.16572 
1 1 1   31    5    5 o  193.066   6.0525   3.0131   0.1878   2.8468   0.2662   3.1779   0.2650  187.021   8.8563  197.745   8.3383 -10.72318 12.16388 
1 1 1   31    5    6 o   68.168   11.320   0.3926   0.1197   0.2077   0.1623   0.6128   0.1771   50.450   16.951   84.836   13.438 -34.38588 21.63142 
1 1 1   31    5    7 o  202.694   7.1437   3.3457   0.2327   3.7932   0.3323   2.9152   0.3260  214.654   9.6326  187.278   10.878 27.37561 14.52971 
1 1 1   31    5    8 o   54.055   14.420   0.2599   0.1276   0.3928   0.1827   0.1335   0.1782   65.559   17.149   44.801   17.354 20.75844 24.39754 
1 1 1   31    5    9 o   32.337   13.684   0.0224   0.1227   0.0077   0.1782   0.0357   0.1693   37.004   16.084   37.682   16.016 -0.6779671 22.69785 
1 1 1   31    5   10 f   99.025   9.2850   0.8292   0.1460   0.8630   0.2103   0.7977   0.2030   98.323   13.679   94.414   13.783 3.909180 19.41851 
1 1 1   31    5   11 o   32.343   13.989   0.0204   0.1335   0.0811   0.1802  -0.0532   0.1986   39.411   16.625   34.656   15.861 4.754436 22.97778 
1 1 1   31    6    0 o  213.207   7.6600   3.6938   0.2617   3.6938   0.2617   3.6938   0.2617  213.207   7.6600  213.207   7.6600 0.000000 0.000000 
1 1 1   31    6    1 o   55.877   12.478   0.2650   0.1092   0.3450   0.1552   0.1865   0.1537   63.460   15.380   48.905   16.496 14.55479 22.55346 
1 1 1   31    6    2 o  270.580   5.0710   5.9007   0.2205   5.5264   0.3095   6.2865   0.3142  261.413   7.3673  278.897   7.0110 -17.48407 10.17011 
1 1 1   31    6    3 o  183.342   6.1279   2.7144   0.1805   2.5397   0.2466   2.9164   0.2651  176.899   8.6743  189.558   8.7017 -12.65956 12.28666 
1 1 1   31    6    4 o  120.053   7.4938   1.1726   0.1438   1.1407   0.2097   1.2010   0.1977  117.493   11.244  120.853   10.277 -3.360153 15.23307 
1 1 1   31    6    5 o   70.269   10.462   0.4131   0.1145   0.5173   0.1627   0.3108   0.1613   77.919   13.483   59.720   16.333 18.19913 21.17915 
1 1 1   31    6    6 o   67.509   11.188   0.3859   0.1171   0.5161   0.1621   0.2436   0.1694   77.538   13.499   53.539   17.289 23.99976 21.93485 
1 1 1   31    6    7 o   75.128   12.547   0.4848   0.1461   0.6639   0.2098   0.3161   0.2037   86.855   15.606   59.568   18.926 27.28622 24.53063 
1 1 1   31    6    8 o  156.543   7.1534   2.0043   0.1800   2.1633   0.2548   1.8461   0.2542  161.075   9.8929  148.275   10.739 12.80023 14.60130 
1 1 1   31    6    9 o   46.367   14.989   0.1884   0.1273   0.2328   0.1790   0.1430   0.1811   51.421   17.790   45.016   17.480 6.404922 24.94086 
1 1 1   31    6   10 o   54.766   14.109   0.2769   0.1249   0.3876   0.1808   0.1759   0.1728   63.234   17.296   46.022   17.266 17.21136 24.43917 
1 1 1   31    7    0 o  144.219   9.3325   1.7140   0.2142   1.7140   0.2142   1.7140   0.2142  144.219   9.3325  144.219   9.3325 0.000000 0.000000 
1 1 1   31    7    1 o   74.913   10.201   0.4650   0.1196   0.3933   0.1677   0.5393   0.1706   67.594   15.734   79.890   13.790 -12.29639 20.92200 
1 1 1   31    7    2 o   36.092   13.622   0.0798   0.1079   0.0690   0.1544   0.0901   0.1508   39.724   15.916   40.875   15.929 -1.150864 22.51776 
1 1 1   31    7    3 o  137.844   6.4014   1.5363   0.1418   1.4058   0.2022   1.6627   0.1989  130.993   9.6722  142.765   8.7133 -11.77127 13.01823 
1 1 1   31    7    4 o  160.891   5.9692   2.0930   0.1543   2.2076   0.2193   1.9807   0.2172  164.547   8.3223  155.727   8.7138 8.819382 12.04953 
1 1 1   31    7    5 o  101.763   7.9029   0.8479   0.1282   0.7091   0.1783   0.9965   0.1846   91.721   12.414  109.601   10.612 -17.88023 16.33151 
1 1 1   31    7    6 f   85.766   11.199   0.6189   0.1507   0.5160   0.2150   0.7182   0.2112   75.746   17.942   91.015   14.957 -15.26911 23.35864 
1 1 1   31    7    7 o  116.621   8.1900   1.1201   0.1525   1.1830   0.2181   1.0599   0.2134  118.451   11.605  111.851   12.063 6.600151 16.73882 
1 1 1   31    7    8 o  105.863   8.6925   0.9306   0.1466   1.1206   0.2090   0.7468   0.2056  114.922   11.473   92.215   14.338 22.70753 18.36272 
1 1 1   31    7    9 o   31.491   13.476   0.0131   0.1214  -0.0041   0.1738   0.0296   0.1696   35.867   15.730   37.218   15.928 -1.350349 22.38646 
1 1 1   31    7   10 o   74.732   13.365   0.5071   0.1546   0.7298   0.2156   0.2711   0.2219   88.115   15.804   53.380   19.654 34.73486 25.21992 
1 1 1   31    8    0 o   51.726   21.451   0.3200   0.1774   0.3200   0.1774   0.3200   0.1774   51.726   21.451   51.726   21.451 0.000000 0.000000 
1 1 1   31    8    1 o  184.450   6.0193   2.7485   0.1784   2.5504   0.2516   2.9488   0.2531  177.128   8.8390  190.602   8.2617 -13.47437 12.09889 
1 1 1   31    8    2 f  109.885   7.3579   0.9828   0.1292   0.9715   0.1892   0.9926   0.1768  108.396   11.016  109.813   10.132 -1.417091 14.96693 
1 1 1   31    8    3 o   71.891   9.9846   0.4301   0.1122   0.4705   0.1589   0.3899   0.1586   74.195   13.834   67.102   15.074 7.092636 20.45969 
1 1 1   31    8    4 o  110.970   7.8716   1.0065   0.1395   1.1964   0.2017   0.8325   0.1930  120.271   10.542   99.610   12.323 20.66112 16.21688 
1 1 1   31    8    5 o   71.133   11.402   0.4282   0.1259   0.4392   0.1763   0.4167   0.1800   70.633   15.910   68.610   16.524 2.023300 22.93838 
1 1 1   31    8    6 o  160.690   6.7950   2.1004   0.1755   2.2625   0.2538   1.9520   0.2429  165.522   9.5826  153.567   9.8935 11.95483 13.77344 
1 1 1   31    8    7 o   88.861   9.6695   0.6600   0.1359   0.5523   0.1902   0.7722   0.1941   78.836   15.566   94.772   13.094 -15.93587 20.34119 
1 1 1   31    8    8 o   88.872   9.7370   0.6640   0.1368   0.6685   0.1933   0.6594   0.1936   87.062   14.312   86.381   14.459 0.6812134 20.34404 
1 1 1   31    8    9 o   89.693   10.608   0.6890   0.1499   0.8785   0.2153   0.5105   0.2090   99.399   13.853   72.998   17.940 26.40110 22.66618 
1 1 1   31    9    0 o  137.565   10.651   1.5840   0.2322   1.5840   0.2322   1.5840   0.2322  137.565   10.651  137.565   10.651 0.000000 0.000000 
1 1 1   31    9    1 f   26.688   12.144  -0.0665   0.1143  -0.2150   0.1563   0.1040   0.1674   26.528   12.724   43.071   16.784 -16.54375 21.06192 
1 1 1   31    9    2 o   65.946   12.689   0.3707   0.1296   0.1817   0.1778   0.5848   0.1893   49.314   17.673   82.589   14.805 -33.27516 23.05485 
1 1 1   31    9    3 o   85.735   9.5478   0.6081   0.1293   0.3049   0.1954   0.8444   0.1725   59.459   18.489  100.832   10.814 -41.37318 21.41929 
1 1 1   31    9    4 o  124.508   7.1320   1.2633   0.1421   1.3135   0.2020   1.2141   0.2000  126.106   10.049  121.105   10.376 5.000786 14.44494 
1 1 1   31    9    5 o   62.748   11.458   0.3358   0.1113   0.3694   0.1575   0.3022   0.1573   64.748   15.364   58.515   16.184 6.232910 22.31505 
1 1 1   31    9    6 o   47.074   14.894   0.1887   0.1262   0.1885   0.1731   0.1888   0.1845   48.867   17.446   49.422   17.962 -0.5547752 25.04011 
1 1 1   31    9    7 o   57.592   13.567   0.2927   0.1235   0.3838   0.1790   0.2099   0.1706   64.951   16.964   50.118   17.366 14.83286 24.27666 
1 1 1   31    9    8 o   48.312   15.160   0.2064   0.1310   0.0645   0.1794   0.3688   0.1918   40.206   16.747   62.735   18.056 -22.52921 24.62682 
1 1 1   31    9    9 o   91.060   30.042   1.0626   0.5103   1.0626   0.5103   0.0000   0.0000   91.060   30.042  ?   ?  0.000000 30.04212 
1 1 1   31   10    0 f   67.557   19.567   0.4741   0.1843   0.4741   0.1843   0.4741   0.1843   67.557   19.567   67.557   19.567 0.000000 0.000000 
1 1 1   31   10    1 o  125.635   7.9042   1.2880   0.1588   1.0872   0.2391   1.4463   0.2123  113.747   13.334  132.558   10.042 -18.81066 16.69281 
1 1 1   31   10    2 o   67.442   11.472   0.3845   0.1199   0.4239   0.1652   0.3407   0.1742   69.837   15.154   62.319   16.950 7.518436 22.73650 
1 1 1   31   10    3 o   48.559   13.845   0.2023   0.1133   0.1522   0.1638   0.2483   0.1569   46.050   16.898   53.821   16.540 -7.771416 23.64538 
1 1 1   31   10    4 o  161.572   6.2135   2.1162   0.1613   2.2426   0.2328   1.9993   0.2238  165.382   8.7917  156.067   8.9595 9.315048 12.55253 
1 1 1   31   10    5 o  114.357   7.9763   1.0727   0.1457   1.0586   0.2063   1.0867   0.2057  112.345   11.592  113.917   11.391 -1.572754 16.25177 
1 1 1   31   10    6 o   40.750   14.178   0.1302   0.1138   0.0278   0.1561   0.2463   0.1662   36.586   15.455   53.264   17.115 -16.67799 23.06018 
1 1 1   31   10    7 o   57.479   13.312   0.2918   0.1205   0.2581   0.1690   0.3268   0.1720   53.897   17.251   59.878   17.055 -5.981419 24.25810 
1 1 1   31   10    8 o   35.750   14.603   0.0592   0.1329   0.1050   0.1802   0.0046   0.1967   42.423   17.125   38.331   16.774 4.092876 23.97132 
1 1 1   31   11    0 o   50.981   19.558   0.3038   0.1515   0.3038   0.1515   0.3038   0.1515   50.981   19.558   50.981   19.558 0.000000 0.000000 
1 1 1   31   11    1 o   96.570   7.9704   0.7638   0.1226   0.9064   0.1771   0.6325   0.1699  104.515   10.693   86.548   12.583 17.96749 16.51281 
1 1 1   31   11    2 o  123.704   7.5298   1.2485   0.1490   1.3304   0.2123   1.1691   0.2091  126.820   10.511  118.633   11.098 8.186440 15.28537 
1 1 1   31   11    3 o  155.269   6.4739   1.9550   0.1615   1.6870   0.2261   2.2343   0.2308  143.042   9.8983  165.151   8.7286 -22.10890 13.19716 
1 1 1   31   11    4 o  120.364   7.9689   1.1866   0.1533   1.1223   0.2219   1.2452   0.2119  115.614   12.126  122.327   10.894 -6.712784 16.30103 
1 1 1   31   11    5 o  129.768   7.0931   1.3750   0.1474   1.3932   0.2065   1.3562   0.2103  129.620   9.9914  127.741   10.334 1.879189 14.37463 
1 1 1   31   11    6 o   70.358   11.339   0.4226   0.1238   0.2285   0.1714   0.6347   0.1792   51.759   17.418   85.656   13.460 -33.89731 22.01306 
1 1 1   31   11    7 o   56.794   14.139   0.2889   0.1285   0.1854   0.1839   0.3878   0.1797   48.383   17.880   64.805   17.033 -16.42160 24.69470 
1 1 1   31   12    0 o   59.714   20.871   0.4055   0.1813   0.4055   0.1813   0.4055   0.1813   59.714   20.871   59.714   20.871 0.000000 0.000000 
1 1 1   31   12    1 o   98.835   8.8657   0.8038   0.1393   0.7839   0.1990   0.8229   0.1951   96.241   13.216   98.879   12.562 -2.637421 18.23334 
1 1 1   31   12    2 o   90.448   9.0281   0.6751   0.1295   0.7575   0.1823   0.5913   0.1839   94.871   12.245   82.949   14.312 11.92147 18.83522 
1 1 1   31   12    3 o   67.147   11.565   0.3829   0.1203   0.4467   0.1680   0.3158   0.1723   71.517   15.091   59.865   17.076 11.65250 22.78844 
1 1 1   31   12    4 o   37.327   13.770   0.0963   0.1090   0.0127   0.1531   0.1822   0.1552   35.576   15.178   47.733   16.561 -12.15667 22.46419 
1 1 1   31   12    5 o  110.647   7.9606   1.0063   0.1406   1.1963   0.2006   0.8228   0.1972  119.720   10.532   98.223   12.795 21.49763 16.57182 
1 1 1   31   12    6 o   76.329   10.992   0.4960   0.1309   0.6168   0.1867   0.3789   0.1837   83.772   14.384   64.287   17.371 19.48534 22.55311 
1 1 1   31   13    0 o   75.198   16.910   0.5497   0.1783   0.5497   0.1783   0.5497   0.1783   75.198   16.910   75.198   16.910 0.000000 0.000000 
1 1 1   31   13    1 o  103.858   8.3245   0.8852   0.1378   1.1193   0.2028   0.6844   0.1878  116.024   11.007   89.667   13.445 26.35750 17.37570 
1 1 1   31   13    2 o  169.180   6.1830   2.3198   0.1681   2.5333   0.2491   2.1412   0.2278  175.792   8.8463  161.597   8.8044 14.19476 12.48091 
1 1 1   31   13    3 o   83.291   10.908   0.5824   0.1425   0.3828   0.1989   0.7931   0.2043   65.341   18.242   96.391   13.563 -31.04990 22.73171 
1 1 1   31   13    4 o   77.312   10.211   0.5017   0.1238   0.4653   0.1747   0.5384   0.1754   72.562   15.453   78.606   14.413 -6.044403 21.13155 
1 1 1   31   13    5 o   73.703   12.520   0.4689   0.1430   0.3702   0.1979   0.5766   0.2068   63.578   18.351   80.068   16.615 -16.49020 24.75554 
1 1 1   31   14    0 o  171.840   8.7814   2.4581   0.2410   2.4581   0.2410   2.4581   0.2410  171.840   8.7814  171.840   8.7814 0.000000 0.000000 
1 1 1   31   14    1 f  119.664   7.2837   1.1693   0.1394   1.1050   0.1967   1.2341   0.1975  115.231   10.749  122.043   10.165 -6.811035 14.79384 
1 1 1   31   14    2 o   72.974   10.757   0.4488   0.1224   0.6559   0.1841   0.2851   0.1637   87.479   13.537   56.923   16.766 30.55608 21.54877 
1 1 1   31   14    3 o  110.564   8.5176   1.0072   0.1502   0.7952   0.2097   1.2304   0.2151   96.112   13.988  121.238   11.168 -25.12558 17.89953 
1 1 1   31   14    4 o   44.700   19.863  -0.0321   0.2859  -0.2609   0.3715   0.3000   0.4476   44.116   20.700   65.214   26.739 -21.09753 33.81464 
1 1 1   31   15    0 o   49.864   31.621   0.4726   0.5487   0.4726   0.5487   0.4726   0.5487   49.864   31.621   49.864   31.621 0.000000 0.000000 
1 1 1   31   15    1 o   80.958   24.363   0.6295   0.3429   0.8447   0.3813  -0.2786   0.7833   93.204   24.960   64.602   30.230 28.60132 39.20300 
1 1 1   31   15    2 o   88.469   37.804   0.7627   0.9527   0.7627   0.9527   0.0000   0.0000   88.469   37.804  ?   ?  0.000000 37.80407 
1 1 1   32    1    0 o  119.299   9.7434   1.1739   0.1839   1.1739   0.1839   1.1739   0.1839  119.299   9.7434  119.299   9.7434 0.000000 0.000000 
1 1 1   32    1    1 o  249.409   5.2095   5.0075   0.2088   5.0124   0.3059   5.0032   0.2857  249.264   7.6367  249.099   7.1371 0.1652527 10.45263 
1 1 1   32    1    2 o   67.849   11.327   0.3832   0.1191   0.3942   0.1824   0.3750   0.1573   68.017   16.791   66.474   15.076 1.543053 22.56595 
1 1 1   32    1    3 o  181.834   6.0492   2.6648   0.1768   2.2429   0.2559   3.0494   0.2444  166.165   9.6262  194.317   7.8272 -28.15242 12.40679 
1 1 1   32    1    4 o  116.243   8.0886   1.0979   0.1502   1.2889   0.2358   0.9676   0.1947  125.256   11.856  108.485   11.338 16.77089 16.40481 
1 1 1   32    1    5 o   69.003   11.427   0.3985   0.1223   0.2768   0.1795   0.5038   0.1670   57.473   17.695   77.156   13.987 -19.68262 22.55561 
1 1 1   32    1    6 o  144.798   6.4580   1.6958   0.1503   1.8723   0.2194   1.5400   0.2062  151.404   9.0602  137.169   9.4121 14.23494 13.06424 
1 1 1   32    1    7 o  136.240   7.2632   1.5121   0.1584   1.4929   0.2195   1.5331   0.2290  134.466   10.233  136.160   10.547 -1.693741 14.69565 
1 1 1   32    1    8 o   66.438   11.832   0.3785   0.1217   0.3073   0.1690   0.4551   0.1753   58.653   16.968   71.580   15.675 -12.92730 23.10052 
1 1 1   32    1    9 o   55.822   14.178   0.2792   0.1274   0.1668   0.1792   0.3941   0.1812   46.848   17.583   65.322   17.072 -18.47379 24.50703 
1 1 1   32    1   10 o   71.287   12.590   0.4497   0.1390   0.6528   0.1899   0.2155   0.2039   85.120   14.395   50.375   18.783 34.74479 23.66489 
1 1 1   32    1   11 o   39.989   14.705   0.1307   0.1241   0.0408   0.1697   0.2341   0.1821   36.982   15.884   50.052   17.889 -13.07042 23.92302 
1 1 1   32    1   12 o   44.975   16.588   0.1958   0.1582   0.0311   0.2112   0.4061   0.2386   37.977   16.961   58.984   20.533 -21.00694 26.63198 
1 1 1   32    2    0 o   40.276   19.569   0.1974   0.1485   0.1974   0.1485   0.1974   0.1485   40.276   19.569   40.276   19.569 0.000000 0.000000 
1 1 1   32    2    1 o  171.481   5.9348   2.3693   0.1635   2.4348   0.2325   2.3051   0.2300  173.603   8.3355  168.686   8.5139 4.916641 11.91499 
1 1 1   32    2    2 o   75.563   9.6231   0.4696   0.1142   0.4639   0.1675   0.4746   0.1561   74.087   14.588   75.210   13.408 -1.123505 19.81376 
1 1 1   32    2    3 o  124.107   7.0675   1.2475   0.1404   1.2944   0.2011   1.2028   0.1960  125.936   10.019  121.347   10.146 4.588966 14.25921 
1 1 1   32    2    4 o   47.107   13.960   0.1850   0.1132   0.0924   0.1639   0.2697   0.1566   42.306   16.571   56.447   16.334 -14.14048 23.26794 
1 1 1   32    2    5 o  114.125   8.1543   1.0615   0.1486   0.9835   0.2136   1.1345   0.2068  108.808   12.440  117.323   11.099 -8.514442 16.67120 
1 1 1   32    2    6 o   62.661   12.329   0.3345   0.1197   0.1905   0.1689   0.4799   0.1697   49.535   17.275   74.684   14.663 -25.14823 22.65863 
1 1 1   32    2    7 o  107.774   8.0377   0.9524   0.1382   0.6538   0.1906   1.2837   0.2007   87.258   14.069  124.532   10.118 -37.27356 17.32944 
1 1 1   32    2    8 o   85.400   9.9449   0.6112   0.1339   0.6415   0.1850   0.5778   0.1941   85.944   13.866   80.743   15.526 5.201828 20.81663 
1 1 1   32    2    9 o   63.451   13.578   0.3582   0.1343   0.2661   0.1779   0.4800   0.2047   54.290   17.730   71.611   17.848 -17.32113 25.15722 
1 1 1   32    2   10 f   35.589   14.456   0.0644   0.1293   0.0360   0.1844   0.0919   0.1813   38.542   16.555   41.381   16.999 -2.838974 23.72861 
1 1 1   32    2   11 o   37.622   14.848   0.0973   0.1325   0.1471   0.1828   0.0423   0.1922   43.822   17.397   38.562   16.732 5.259964 24.13729 
1 1 1   32    3    0 o  192.911   7.7977   3.0228   0.2408   3.0228   0.2408   3.0228   0.2408  192.911   7.7977  192.911   7.7977 0.000000 0.000000 
1 1 1   32    3    1 o  131.738   6.3832   1.3996   0.1351   1.6131   0.1964   1.2076   0.1862  140.940   8.7133  121.719   9.5991 19.22105 12.96395 
1 1 1   32    3    2 o  171.329   6.0415   2.3669   0.1663   2.3120   0.2383   2.4191   0.2322  168.765   8.8191  172.927   8.3573 -4.162643 12.14993 
1 1 1   32    3    3 o  114.710   7.0826   1.0671   0.1299   1.1179   0.1879   1.0206   0.1798  116.878   10.105  111.629   10.134 5.248848 14.31128 
1 1 1   32    3    4 o  155.641   6.6400   1.9575   0.1661   2.2097   0.2373   1.7153   0.2325  164.735   8.9968  144.829   10.054 19.90569 13.49137 
1 1 1   32    3    5 o  161.741   6.5584   2.1163   0.1705   2.5716   0.2558   1.7528   0.2286  177.542   8.9966  146.279   9.7811 31.26324 13.28941 
1 1 1   32    3    6 o  170.560   6.5706   2.3576   0.1801   2.5196   0.2523   2.1895   0.2571  175.451   8.9795  163.215   9.8492 12.23587 13.32810 
1 1 1   32    3    7 o  133.235   7.4518   1.4511   0.1589   1.4854   0.2178   1.4120   0.2323  133.822   10.206  130.031   11.230 3.790863 15.17425 
1 1 1   32    3    8 o   38.510   14.213   0.1063   0.1161   0.1843   0.1668   0.0330   0.1618   47.910   17.123   37.252   15.736 10.65880 23.25536 
1 1 1   32    3    9 o   68.277   11.678   0.4046   0.1235   0.3667   0.1713   0.4457   0.1783   62.905   16.679   69.616   16.232 -6.710621 23.27392 
1 1 1   32    3   10 o   29.715   13.178  -0.0212   0.1252   0.0687   0.1773  -0.1105   0.1768   39.664   16.598   31.390   14.579 8.274065 22.09167 
1 1 1   32    3   11 o   49.648   15.887   0.2377   0.1433   0.2495   0.2067   0.2268   0.1989   50.827   18.920   49.187   18.509 1.640091 26.46771 
1 1 1   32    4    0 o  299.043   7.8612   7.2531   0.3772   7.2531   0.3772   7.2531   0.3772  299.043   7.8612  299.043   7.8612 0.000000 0.000000 
1 1 1   32    4    1 o  212.592   5.7764   3.6442   0.1973   3.6132   0.2723   3.6784   0.2865  211.346   8.0161  213.181   8.3618 -1.835312 11.58354 
1 1 1   32    4    2 o   95.161   8.5753   0.7395   0.1297   0.7369   0.1898   0.7417   0.1778   94.062   12.893   94.603   11.960 -0.5419083 17.58582 
1 1 1   32    4    3 o  104.208   7.8061   0.8841   0.1298   0.8523   0.1944   0.9097   0.1743  101.356   12.180  105.179   10.450 -3.823463 16.04834 
1 1 1   32    4    4 o  149.738   6.4910   1.8128   0.1562   1.4203   0.2133   2.2662   0.2293  131.574   10.169  166.818   8.5827 -35.24341 13.30664 
1 1 1   32    4    5 o   53.157   13.023   0.2429   0.1104   0.3101   0.1587   0.1800   0.1536   59.720   16.149   47.913   16.485 11.80787 23.07687 
1 1 1   32    4    6 o  171.524   6.9659   2.3895   0.1920   2.6066   0.2798   2.1962   0.2640  177.956   9.8207  163.180   10.117 14.77559 14.09990 
1 1 1   32    4    7 o  123.434   7.7973   1.2496   0.1539   1.1458   0.2172   1.3542   0.2180  116.671   11.746  127.377   10.750 -10.70623 15.92245 
1 1 1   32    4    8 o   56.707   13.977   0.2859   0.1265   0.2222   0.1753   0.3552   0.1829   51.094   17.608   62.231   17.538 -11.13707 24.85136 
1 1 1   32    4    9 o   58.248   14.359   0.3067   0.1335   0.3051   0.1953   0.3082   0.1830   57.351   18.569   57.601   17.889 -0.2502747 25.78418 
1 1 1   32    4   10 o   55.640   15.132   0.2891   0.1389   0.3776   0.1956   0.1991   0.1972   62.046   18.341   48.620   18.400 13.42656 25.98014 
1 1 1   32    4   11 o   48.051   24.021  -0.7188   0.7703  -0.7188   0.7703   0.0000   0.0000   48.051   24.021  ?   ?  0.000000 24.02097 
1 1 1   32    5    0 o  105.563   10.681   0.9365   0.1769   0.9365   0.1769   0.9365   0.1769  105.563   10.681  105.563   10.681 0.000000 0.000000 
1 1 1   32    5    1 o  136.901   6.3914   1.5134   0.1406   1.4824   0.1973   1.5455   0.2005  134.837   9.1580  137.699   9.1115 -2.862350 12.91853 
1 1 1   32    5    2 o  140.628   6.6777   1.5983   0.1509   1.3759   0.2111   1.8308   0.2158  129.592   10.218  149.895   9.0020 -20.30302 13.61810 
1 1 1   32    5    3 o   92.672   8.4477   0.7028   0.1244   0.7872   0.1783   0.6228   0.1737   97.376   11.627   86.111   12.952 11.26524 17.40482 
1 1 1   32    5    4 o   38.410   13.402   0.1103   0.1017   0.1824   0.1431   0.0368   0.1445   47.685   15.917   36.480   15.100 11.20457 21.94011 
1 1 1   32    5    5 o   94.451   8.6590   0.7334   0.1300   0.6095   0.1812   0.8648   0.1866   84.518   13.815  101.768   11.616 -17.24979 18.04943 
1 1 1   32    5    6 o   68.928   12.552   0.4074   0.1339   0.2012   0.1919   0.6028   0.1869   50.949   18.351   83.488   14.454 -32.53889 23.36018 
1 1 1   32    5    7 o  137.243   7.3573   1.5419   0.1617   1.5498   0.2319   1.5345   0.2256  136.218   10.677  135.662   10.426 0.5564270 14.92332 
1 1 1   32    5    8 o   67.895   12.519   0.4014   0.1316   0.3465   0.1905   0.4514   0.1819   61.318   18.090   70.436   16.382 -9.118629 24.40478 
1 1 1   32    5    9 o  129.929   8.0065   1.3991   0.1664   1.4031   0.2383   1.3953   0.2323  127.932   11.724  127.767   11.435 0.1653976 16.37713 
1 1 1   32    5   10 f   87.192   10.996   0.6614   0.1506   0.5231   0.2095   0.8095   0.2167   72.903   17.993   93.828   14.871 -20.92568 23.34318 
1 1 1   32    6    0 o  102.498   12.011   0.8975   0.1907   0.8975   0.1907   0.8975   0.1907  102.498   12.011  102.498   12.011 0.000000 0.000000 
1 1 1   32    6    1 f  103.929   7.8003   0.8801   0.1293   0.8116   0.1793   0.9544   0.1867   98.965   11.486  107.553   10.957 -8.588135 15.87442 
1 1 1   32    6    2 o   72.575   9.8511   0.4368   0.1119   0.4204   0.1568   0.4538   0.1598   70.061   14.412   72.919   14.144 -2.858299 20.19278 
1 1 1   32    6    3 o   65.188   10.757   0.3566   0.1088   0.2541   0.1535   0.4599   0.1541   54.590   16.273   73.481   13.550 -18.89159 21.17561 
1 1 1   32    6    4 o   42.356   13.876   0.1449   0.1089   0.0806   0.1530   0.2109   0.1551   40.134   15.921   50.582   16.557 -10.44828 22.97022 
1 1 1   32    6    5 o  144.664   7.8651   1.7094   0.1822   1.6282   0.2545   1.7946   0.2608  139.919   11.420  147.064   11.117 -7.144836 15.93755 
1 1 1   32    6    6 o   67.136   11.442   0.3839   0.1190   0.2378   0.1649   0.5428   0.1720   52.701   17.059   79.167   14.032 -26.46618 22.08884 
1 1 1   32    6    7 o   48.195   14.785   0.2016   0.1254   0.2918   0.1704   0.0950   0.1853   57.094   17.177   42.991   17.360 14.10276 24.42122 
1 1 1   32    6    8 o   63.013   14.842   0.3568   0.1478   0.5028   0.2191   0.2347   0.2003   73.285   18.576   52.644   18.768 20.64127 26.40670 
1 1 1   32    6    9 o   73.879   11.912   0.4766   0.1366   0.3044   0.1908   0.6578   0.1957   56.887   18.345   85.377   14.800 -28.49089 23.57069 
1 1 1   32    6   10 o   56.250   27.685  -0.3455   0.8810  -0.3455   0.8810   0.0000   0.0000   56.250   27.685  ?   ?  0.000000 27.68455 
1 1 1   32    7    0 o  191.236   7.9679   2.9907   0.2439   2.9907   0.2439   2.9907   0.2439  191.236   7.9679  191.236   7.9679 0.000000 0.000000 
1 1 1   32    7    1 o   76.057   9.5446   0.4786   0.1141   0.5815   0.1644   0.3830   0.1584   83.128   12.712   66.582   15.149 16.54586 19.77576 
1 1 1   32    7    2 o   87.881   8.5708   0.6340   0.1195   0.6455   0.1719   0.6232   0.1663   87.651   12.560   86.155   12.365 1.496086 17.62476 
1 1 1   32    7    3 o  106.827   7.9326   0.9326   0.1352   0.8096   0.1900   1.0588   0.1925   98.314   12.292  113.120   10.716 -14.80630 16.30791 
1 1 1   32    7    4 o   98.474   8.7616   0.7975   0.1372   0.7209   0.1896   0.8818   0.1988   92.247   13.163  102.488   12.317 -10.24163 18.02701 
1 1 1   32    7    5 o   59.837   11.898   0.3070   0.1104   0.3693   0.1573   0.2465   0.1549   64.790   15.346   53.421   16.438 11.36990 22.48780 
1 1 1   32    7    6 f  162.591   7.1185   2.1537   0.1860   2.3265   0.2644   1.9844   0.2617  167.669   9.8559  154.449   10.608 13.22006 14.48005 
1 1 1   32    7    7 f  110.379   8.7412   1.0084   0.1538   0.9409   0.2113   1.0844   0.2242  104.870   12.807  112.781   12.584 -7.910965 17.95481 
1 1 1   32    7    8 o   60.106   13.360   0.3207   0.1257   0.3491   0.1807   0.2942   0.1749   61.376   17.479   56.708   17.472 4.668312 24.71422 
1 1 1   32    7    9 o   69.739   13.133   0.4352   0.1418   0.5780   0.1958   0.2776   0.2056   78.868   15.995   54.572   19.055 24.29535 24.87819 
1 1 1   32    8    0 o  197.211   8.3743   3.1921   0.2643   3.1921   0.2643   3.1921   0.2643  197.211   8.3743  197.211   8.3743 0.000000 0.000000 
1 1 1   32    8    1 o  109.546   7.7456   0.9793   0.1355   0.9908   0.1916   0.9678   0.1916  109.335   11.056  108.002   11.202 1.332893 15.73929 
1 1 1   32    8    2 o   37.824   13.795   0.0993   0.1089   0.3139   0.1558  -0.1059   0.1524   60.022   15.901   29.894   13.760 30.12796 21.02825 
1 1 1   32    8    3 o   70.152   10.406   0.4122   0.1138   0.3893   0.1579   0.4370   0.1640   66.861   15.059   70.972   14.856 -4.110672 21.15385 
1 1 1   32    8    4 o   89.511   8.6562   0.6603   0.1230   0.5954   0.1738   0.7255   0.1740   83.499   13.404   92.866   11.936 -9.366570 17.94853 
1 1 1   32    8    5 o   81.764   10.288   0.5593   0.1322   0.5828   0.1870   0.5359   0.1868   81.890   14.756   78.201   15.415 3.689056 21.33913 
1 1 1   32    8    6 o   25.100   11.689  -0.0969   0.1148  -0.1988   0.1682  -0.0080   0.1572   28.180   13.430   34.722   15.099 -6.542364 20.20727 
1 1 1   32    8    7 o   90.380   10.727   0.6897   0.1528   0.5601   0.2246   0.8013   0.2084   77.950   18.252   96.027   13.908 -18.07658 22.94735 
1 1 1   32    8    8 o   85.023   10.182   0.6133   0.1364   0.7794   0.1987   0.4653   0.1875   94.243   13.503   70.856   16.734 23.38701 21.50242 
1 1 1   32    9    0 o   66.027   17.332   0.4355   0.1589   0.4355   0.1589   0.4355   0.1589   66.027   17.332   66.027   17.332 0.000000 0.000000 
1 1 1   32    9    1 o   79.782   9.7180   0.5280   0.1220   0.7157   0.1760   0.3543   0.1693   92.339   12.156   63.582   16.448 28.75711 20.45204 
1 1 1   32    9    2 o   75.821   10.019   0.4789   0.1191   0.4449   0.1670   0.5140   0.1699   71.592   14.997   77.347   14.189 -5.755539 20.64530 
1 1 1   32    9    3 o  102.817   7.9732   0.8660   0.1307   0.7937   0.1818   0.9433   0.1881   97.270   11.877  106.398   11.165 -9.128639 16.30131 
1 1 1   32    9    4 o  139.686   7.1251   1.5904   0.1594   1.5945   0.2212   1.5860   0.2299  138.927   9.9755  138.383   10.415 0.5442657 14.42131 
1 1 1   32    9    5 o  160.639   6.3382   2.0949   0.1636   2.2135   0.2362   1.9855   0.2268  164.044   8.9950  155.283   9.1308 8.760559 12.81727 
1 1 1   32    9    6 o   66.351   13.595   0.3848   0.1401   0.2726   0.1995   0.4940   0.1967   56.051   18.794   74.055   16.904 -18.00345 25.27765 
1 1 1   32    9    7 o   38.821   14.718   0.1026   0.1263   0.1479   0.1827   0.0611   0.1748   45.870   17.626   39.872   16.564 5.997662 24.18775 
1 1 1   32    9    8 o   45.026   21.304  -0.2493   0.4085  -0.2493   0.4085   0.0000   0.0000   45.026   21.304  ?   ?  0.000000 21.30432 
1 1 1   32   10    0 o   36.222   20.525   0.1676   0.1845   0.1676   0.1845   0.1676   0.1845   36.222   20.525   36.222   20.525 0.000000 0.000000 
1 1 1   32   10    1 o  103.810   8.9265   0.8861   0.1475   0.8029   0.1959   0.9950   0.2240   97.597   12.798  108.695   13.089 -11.09827 18.30624 
1 1 1   32   10    2 o  105.107   8.0038   0.9047   0.1342   0.9456   0.1900   0.8639   0.1895  106.518   11.272  101.578   11.830 4.940216 16.34010 
1 1 1   32   10    3 o  108.078   7.8541   0.9562   0.1355   0.8656   0.1919   1.0462   0.1913  101.545   11.993  112.204   10.739 -10.65845 16.09822 
1 1 1   32   10    4 o   43.269   13.990   0.1547   0.1109   0.3359   0.1601  -0.0124   0.1538   61.642   16.018   34.288   14.923 27.35390 21.89195 
1 1 1   32   10    5 o   79.018   10.317   0.5240   0.1279   0.6610   0.1904   0.4116   0.1726   87.478   14.021   67.990   16.051 19.48714 21.31268 
1 1 1   32   10    6 o   61.063   14.215   0.3304   0.1369   0.2567   0.1939   0.4036   0.1933   54.493   18.524   66.394   17.768 -11.90031 25.66764 
1 1 1   32   10    7 o   73.086   18.691   0.5057   0.2204   0.3334   0.2549   1.0155   0.4386   60.180   21.204   97.039   27.091 -36.85977 34.40251 
1 1 1   32   11    0 o  159.234   9.6051   2.1159   0.2437   2.1159   0.2437   2.1159   0.2437  159.234   9.6051  159.234   9.6051 0.000000 0.000000 
1 1 1   32   11    1 o  138.986   7.5574   1.5752   0.1682   1.5114   0.2331   1.6444   0.2428  135.093   10.830  140.955   10.800 -5.862106 15.29515 
1 1 1   32   11    2 o   68.890   11.224   0.4010   0.1200   0.5684   0.1785   0.2632   0.1620   81.311   14.179   55.181   16.780 26.13010 21.96835 
1 1 1   32   11    3 o   59.665   14.008   0.3103   0.1320   0.0362   0.1819   0.6150   0.1919   39.788   16.739   84.348   14.688 -44.56021 22.26949 
1 1 1   32   11    4 o   36.876   13.837   0.0898   0.1110   0.0567   0.1579   0.1220   0.1560   38.667   15.872   42.988   16.343 -4.321304 22.78158 
1 1 1   32   11    5 o   31.313   13.102   0.0230   0.1105   0.0580   0.1591  -0.0097   0.1536   38.663   15.907   34.201   14.899 4.462536 21.79476 
1 1 1   32   11    6 o   84.177   14.130   0.6225   0.1844   0.6576   0.2290   0.5579   0.3107   84.835   17.386   75.178   23.305 9.656822 29.07505 
1 1 1   32   12    0 o  191.603   8.3266   3.0350   0.2553   3.0350   0.2553   3.0350   0.2553  191.603   8.3266  191.603   8.3266 0.000000 0.000000 
1 1 1   32   12    1 o   88.851   8.9300   0.6518   0.1258   0.6185   0.1765   0.6861   0.1793   85.159   13.334   89.989   12.756 -4.830406 18.45296 
1 1 1   32   12    2 f   55.157   14.044   0.2652   0.1248   0.2921   0.1786   0.2396   0.1745   57.803   17.627   53.325   17.566 4.478668 24.88501 
1 1 1   32   12    3 o  118.911   7.3610   1.1559   0.1400   1.2100   0.1999   1.1039   0.1961  120.660   10.410  115.094   10.725 5.565544 14.94608 
1 1 1   32   12    4 o  118.036   8.0007   1.1447   0.1509   0.8939   0.2082   1.4221   0.2189  102.384   12.941  130.623   10.520 -28.23959 16.67748 
1 1 1   32   12    5 o   53.395   20.156   0.2212   0.2362   0.1650   0.3197   0.2887   0.3506   54.358   22.476   61.158   24.150 -6.799747 32.99086 
1 1 1   32   13    0 o   75.301   19.654   0.5899   0.2055   0.5899   0.2055   0.5899   0.2055   75.301   19.654   75.301   19.654 0.000000 0.000000 
1 1 1   32   13    1 o  111.553   8.0576   1.0209   0.1435   1.0413   0.2015   0.9999   0.2044  111.539   11.399  109.106   11.847 2.433067 16.44071 
1 1 1   32   13    2 o   73.578   11.472   0.4593   0.1312   0.6332   0.1901   0.3010   0.1814   85.536   14.334   58.364   17.756 27.17238 22.81973 
1 1 1   32   13    3 o   34.557   15.652  -0.0791   0.1871  -0.2797   0.2829   0.0769   0.2494   37.175   17.630   46.828   19.645 -9.652771 26.39608 
1 1 1   33    1    0 o   32.217   18.012   0.1180   0.1396   0.1180   0.1396   0.1180   0.1396   32.217   18.012   32.217   18.012 0.000000 0.000000 
1 1 1   33    1    1 f  147.798   5.9845   1.7607   0.1421   1.8290   0.2042   1.6966   0.1980  150.160   8.4973  144.594   8.5580 5.566223 12.06001 
1 1 1   33    1    2 o  109.230   7.6796   0.9687   0.1339   1.1254   0.1920   0.8203   0.1869  117.319   10.290   99.693   11.902 17.62563 15.73387 
1 1 1   33    1    3 o  115.388   7.2414   1.0800   0.1336   1.0417   0.1920   1.1159   0.1860  112.674   10.735  116.808   10.005 -4.133865 14.67425 
1 1 1   33    1    4 o  196.733   6.5977   3.1270   0.2086   2.8705   0.2899   3.4022   0.3003  187.668   9.6462  204.693   9.1296 -17.02518 13.28154 
1 1 1   33    1    5 o   77.538   10.032   0.4984   0.1221   0.3976   0.1744   0.5952   0.1709   67.674   16.242   84.045   13.082 -16.37132 20.85513 
1 1 1   33    1    6 o   70.471   11.397   0.4188   0.1247   0.3173   0.1737   0.5266   0.1790   60.254   17.129   78.142   14.798 -17.88802 22.63575 
1 1 1   33    1    7 o   96.368   8.2756   0.7644   0.1269   0.8665   0.1826   0.6690   0.1765  101.621   11.376   88.641   12.761 12.97977 17.09520 
1 1 1   33    1    8 f   98.659   9.0527   0.8091   0.1419   0.8750   0.2034   0.7466   0.1981  101.014   12.821   92.794   13.696 8.219986 18.76059 
1 1 1   33    1    9 o   39.564   14.982   0.1103   0.1308   0.1724   0.1948   0.0593   0.1765   47.770   18.237   39.626   16.567 8.144356 24.63827 
1 1 1   33    1   10 o   42.106   15.073   0.1463   0.1293  -0.0080   0.1770   0.3228   0.1893   35.692   15.756   57.976   18.227 -22.28424 24.09286 
1 1 1   33    1   11 o   46.974   15.284   0.2082   0.1323   0.2806   0.1865   0.1351   0.1876   53.037   18.170   43.058   17.439 9.979149 25.18467 
1 1 1   33    2    0 o   53.216   20.762   0.3220   0.1695   0.3220   0.1695   0.3220   0.1695   53.216   20.762   53.216   20.762 0.000000 0.000000 
1 1 1   33    2    1 o  317.582   5.4664   8.1285   0.2790   7.8296   0.3928   8.4328   0.3963  311.186   7.8544  323.006   7.6351 -11.81995 10.95382 
1 1 1   33    2    2 f  427.508   5.1426   14.727   0.3533   14.719   0.5214   14.734   0.4804  426.661   7.6052  427.083   6.9990 -0.4213257 10.33565 
1 1 1   33    2    3 o   93.157   9.3538   0.7116   0.1381   0.6651   0.1900   0.7637   0.2012   88.994   13.728   95.559   13.475 -6.565804 19.23592 
1 1 1   33    2    4 o   48.947   13.267   0.2039   0.1070   0.2220   0.1551   0.1875   0.1477   51.864   16.521   48.502   16.170 3.362625 23.11717 
1 1 1   33    2    5 o  193.019   6.8243   3.0179   0.2117   2.7754   0.2960   3.2718   0.3029  183.978   10.048  200.250   9.4121 -16.27214 13.76786 
1 1 1   33    2    6 o   65.609   11.216   0.3644   0.1140   0.3498   0.1615   0.3790   0.1609   63.076   15.932   65.748   15.487 -2.672119 22.21865 
1 1 1   33    2    7 o   93.519   9.4725   0.7268   0.1404   0.7167   0.1933   0.7381   0.2043   91.319   13.584   92.426   14.208 -1.107201 19.65699 
1 1 1   33    2    8 o   90.150   9.2431   0.6784   0.1320   0.6416   0.1865   0.7153   0.1868   85.629   14.044   90.926   13.170 -5.297264 19.25309 
1 1 1   33    2    9 o   85.252   10.474   0.6183   0.1405   0.9813   0.2007   0.2701   0.1966  106.870   11.890   54.696   18.656 52.17423 22.12268 
1 1 1   33    2   10 o   49.580   14.866   0.2261   0.1278   0.1371   0.1825   0.3119   0.1791   43.989   17.407   56.985   17.699 -12.99620 24.82446 
1 1 1   33    2   11 o   73.515   29.203   0.8382   0.5155   0.8382   0.5155   0.0000   0.0000   73.515   29.203  ?   ?  0.000000 29.20339 
1 1 1   33    3    0 o  273.491   7.1521   6.0639   0.3138   6.0639   0.3138   6.0639   0.3138  273.491   7.1521  273.491   7.1521 0.000000 0.000000 
1 1 1   33    3    1 o   82.097   8.9334   0.5529   0.1160   0.7142   0.1691   0.4098   0.1593   92.869   11.586   69.289   14.756 23.57978 18.76101 
1 1 1   33    3    2 o  172.332   6.0858   2.3973   0.1685   2.1043   0.2352   2.7066   0.2416  160.741   9.1425  182.763   8.2276 -22.02240 12.29957 
1 1 1   33    3    3 o   44.495   14.151   0.1613   0.1138   0.2910   0.1624   0.0361   0.1596   58.277   16.564   38.117   15.830 20.15981 22.91185 
1 1 1   33    3    4 o   48.750   14.275   0.2013   0.1190   0.1299   0.1766   0.2606   0.1610   45.598   17.376   55.345   16.707 -9.746868 24.10468 
1 1 1   33    3    5 o   82.299   9.6861   0.5613   0.1257   0.5855   0.1779   0.5373   0.1775   82.831   13.857   79.066   14.501 3.764626 20.05748 
1 1 1   33    3    6 o  202.802   6.2158   3.3351   0.2026   3.1717   0.2885   3.4941   0.2845  196.735   9.1246  206.734   8.5645 -9.998505 12.51434 
1 1 1   33    3    7 o   88.636   9.8441   0.6563   0.1378   0.9049   0.2078   0.4611   0.1842  102.997   12.835   71.747   16.341 31.24944 20.77919 
1 1 1   33    3    8 o  101.204   8.8670   0.8517   0.1428   0.9155   0.2058   0.7926   0.1982  103.212   12.672   95.657   13.250 7.555550 18.33451 
1 1 1   33    3    9 o   57.178   13.849   0.2944   0.1259   0.3142   0.1747   0.2730   0.1816   58.074   17.371   54.624   17.917 3.450153 24.95536 
1 1 1   33    3   10 o   44.418   14.994   0.1754   0.1270   0.3648   0.1804  -0.0107   0.1788   61.160   17.482   35.455   15.735 25.70473 23.51988 
1 1 1   33    4    0 o  149.312   10.506   1.8487   0.2492   1.8487   0.2492   1.8487   0.2492  149.312   10.506  149.312   10.506 0.000000 0.000000 
1 1 1   33    4    1 o  146.530   6.9027   1.7362   0.1625   1.6188   0.2320   1.8494   0.2278  140.573   10.343  150.524   9.4648 -9.950897 14.02008 
1 1 1   33    4    2 o  310.642   5.6573   7.7891   0.2824   7.5952   0.4040   7.9743   0.3949  305.980   8.2167  313.659   7.8348 -7.678406 11.35336 
1 1 1   33    4    3 o  104.476   7.4749   0.8892   0.1247   0.8107   0.1765   0.9672   0.1761   98.847   11.318  108.363   10.232 -9.516785 15.25763 
1 1 1   33    4    4 o   53.284   13.300   0.2444   0.1135   0.2299   0.1602   0.2591   0.1608   52.463   16.801   55.060   16.713 -2.597225 23.69819 
1 1 1   33    4    5 o  125.310   7.5401   1.2815   0.1511   1.1722   0.2189   1.3812   0.2089  118.549   11.639  129.320   10.135 -10.77078 15.43331 
1 1 1   33    4    6 o   78.079   10.231   0.5108   0.1253   0.4211   0.1693   0.6192   0.1862   69.033   15.626   84.655   14.193 -15.62195 21.10929 
1 1 1   33    4    7 o  104.635   8.6493   0.9055   0.1441   1.0093   0.2078   0.8092   0.2001  109.111   12.050   97.073   13.168 12.03732 17.84986 
1 1 1   33    4    8 o  100.484   9.0483   0.8414   0.1445   0.5352   0.1947   1.2175   0.2158   76.844   16.272  119.888   11.334 -43.04440 19.83011 
1 1 1   33    4    9 o   38.278   14.844   0.0967   0.1305  -0.0474   0.1819   0.2493   0.1872   34.629   15.582   52.652   18.196 -18.02293 23.95614 
1 1 1   33    4   10 o   28.219   13.535  -0.1984   0.1769  -0.0900   0.3036  -0.2541   0.2177   41.388   19.182   30.619   14.770 10.76857 24.20920 
1 1 1   33    5    0 o   42.938   19.846   0.2293   0.1510   0.2293   0.1510   0.2293   0.1510   42.938   19.846   42.938   19.846 0.000000 0.000000 
1 1 1   33    5    1 o   27.075   11.915  -0.0248   0.1005   0.0673   0.1420  -0.1172   0.1422   38.355   15.297   28.233   13.100 10.12176 20.13983 
1 1 1   33    5    2 o  245.989   5.2517   4.8836   0.2076   4.8790   0.2950   4.8881   0.2922  245.313   7.4840  245.565   7.4039 -0.2516479 10.52746 
1 1 1   33    5    3 o  143.327   6.2956   1.6622   0.1450   1.5981   0.2051   1.7264   0.2051  139.695   9.1860  145.322   8.8230 -5.627579 12.73683 
1 1 1   33    5    4 o   69.353   11.428   0.4062   0.1229   0.2089   0.1661   0.6451   0.1828   50.747   17.147   87.109   13.494 -36.36205 21.82009 
1 1 1   33    5    5 o   42.947   13.940   0.1516   0.1100   0.0765   0.1572   0.2238   0.1541   40.006   16.049   51.408   16.475 -11.40209 22.99962 
1 1 1   33    5    6 o  131.935   8.0304   1.4280   0.1694   1.3763   0.2436   1.4765   0.2359  127.915   11.991  132.922   11.145 -5.006561 16.37019 
1 1 1   33    5    7 f  119.293   8.2933   1.1734   0.1580   1.1458   0.2300   1.1980   0.2174  116.016   12.535  119.175   11.495 -3.159004 17.00830 
1 1 1   33    5    8 o   64.611   12.416   0.3649   0.1242   0.1756   0.1744   0.5598   0.1770   47.261   17.422   79.459   14.389 -32.19856 22.59556 
1 1 1   33    5    9 o   48.207   14.848   0.2102   0.1264   0.3030   0.1802   0.1205   0.1772   56.605   17.782   42.918   17.099 13.68694 24.66953 
1 1 1   33    6    0 o   90.728   12.198   0.7157   0.1688   0.7157   0.1688   0.7157   0.1688   90.728   12.198   90.728   12.198 0.000000 0.000000 
1 1 1   33    6    1 o   31.835   12.925   0.0369   0.1033  -0.0670   0.1467   0.1390   0.1455   30.971   13.959   44.068   15.961 -13.09703 21.20409 
1 1 1   33    6    2 o   92.069   8.6466   0.6961   0.1264   0.6438   0.1808   0.7461   0.1768   87.228   13.323   94.475   11.913 -7.247055 17.87214 
1 1 1   33    6    3 o  156.895   6.5151   1.9943   0.1643   1.6914   0.2317   2.3003   0.2329  143.321   10.126  167.757   8.6685 -24.43591 13.32993 
1 1 1   33    6    4 o   63.250   11.577   0.3403   0.1133   0.3889   0.1638   0.2957   0.1570   66.587   15.580   58.108   16.204 8.479492 22.47916 
1 1 1   33    6    5 o   88.863   9.4046   0.6550   0.1323   0.6962   0.1958   0.6205   0.1794   90.035   13.987   85.055   13.579 4.980553 19.49423 
1 1 1   33    6    6 o  104.441   9.0588   0.9028   0.1505   0.9454   0.2227   0.8669   0.2043  105.105   13.497  100.849   12.899 4.256279 18.66983 
1 1 1   33    6    7 o  148.689   7.2662   1.8069   0.1736   1.9212   0.2425   1.6867   0.2486  151.889   9.9929  141.751   11.001 10.13763 14.86213 
1 1 1   33    6    8 f  116.491   8.9891   1.1317   0.1670   1.0595   0.2430   1.1962   0.2298  109.861   14.090  117.964   12.303 -8.103096 18.70604 
1 1 1   33    6    9 o   77.380   30.262   0.7744   0.5458   0.7744   0.5458   0.0000   0.0000   77.380   30.262  ?   ?  0.000000 30.26171 
1 1 1   33    7    0 o   73.856   15.841   0.5150   0.1651   0.5150   0.1651   0.5150   0.1651   73.856   15.841   73.856   15.841 0.000000 0.000000 
1 1 1   33    7    1 o   42.717   13.740   0.1490   0.1071   0.1197   0.1518   0.1780   0.1511   42.891   16.164   47.574   16.351 -4.682400 22.99219 
1 1 1   33    7    2 o   75.051   9.7016   0.4681   0.1143   0.6156   0.1641   0.3293   0.1592   85.477   12.300   61.370   15.986 24.10769 20.17008 
1 1 1   33    7    3 o   44.519   13.347   0.1675   0.1030   0.1069   0.1473   0.2255   0.1442   41.460   15.853   51.458   15.863 -9.998184 22.42645 
1 1 1   33    7    4 o   71.087   10.858   0.4257   0.1201   0.3339   0.1673   0.5235   0.1726   61.476   16.560   77.828   14.325 -16.35271 21.89584 
1 1 1   33    7    5 o  148.359   6.9988   1.7906   0.1669   2.0536   0.2420   1.5524   0.2303  157.761   9.5929  136.694   10.568 21.06743 14.27257 
1 1 1   33    7    6 o   89.514   9.6819   0.6682   0.1371   0.7394   0.1937   0.5968   0.1940   92.766   13.378   82.403   15.208 10.36323 20.25535 
1 1 1   33    7    7 o   57.890   14.229   0.2985   0.1314   0.5479   0.1949   0.0905   0.1780   78.019   16.079   41.960   16.990 36.05900 23.39226 
1 1 1   33    7    8 o   63.697   14.346   0.3670   0.1433   0.7415   0.2075   0.0254   0.1982   91.034   14.683   39.442   17.053 51.59231 22.50279 
1 1 1   33    8    0 f   78.565   14.345   0.5654   0.1632   0.5654   0.1632   0.5654   0.1632   78.565   14.345   78.565   14.345 0.000000 0.000000 
1 1 1   33    8    1 o  106.865   7.4817   0.9322   0.1277   1.0453   0.1845   0.8283   0.1769  112.429   10.327   99.702   11.235 12.72704 15.25994 
1 1 1   33    8    2 o  113.927   7.3333   1.0587   0.1335   0.9657   0.1876   1.1543   0.1902  107.776   10.984  118.210   10.108 -10.43466 14.92721 
1 1 1   33    8    3 o  205.199   5.9568   3.4096   0.1964   3.5570   0.2798   3.2664   0.2759  208.811   8.3371  200.010   8.5828 8.801193 11.96539 
1 1 1   33    8    4 o  114.159   7.6973   1.0664   0.1404   1.1429   0.2076   1.0020   0.1906  117.062   11.170  109.620   10.966 7.441513 15.65291 
1 1 1   33    8    5 o  160.210   7.1079   2.0898   0.1830   1.9871   0.2442   2.2214   0.2764  155.001   9.8545  163.570   10.572 -8.568298 14.45229 
1 1 1   33    8    6 o   86.516   9.7570   0.6260   0.1333   0.5847   0.1917   0.6646   0.1854   81.395   15.217   87.648   13.605 -6.252670 20.41235 
1 1 1   33    8    7 o   80.588   11.239   0.5553   0.1416   0.4623   0.1949   0.6593   0.2060   70.717   17.296   85.795   15.514 -15.07719 23.23387 
1 1 1   33    9    0 o   64.831   19.300   0.4443   0.1750   0.4443   0.1750   0.4443   0.1750   64.831   19.300   64.831   19.300 0.000000 0.000000 
1 1 1   33    9    1 o   83.627   9.5538   0.5795   0.1261   0.5154   0.1776   0.6446   0.1790   77.192   14.858   87.143   13.197 -9.951035 19.87215 
1 1 1   33    9    2 o  179.762   6.1081   2.6171   0.1764   2.4542   0.2484   2.7830   0.2507  173.068   8.9631  184.707   8.4446 -11.63861 12.31457 
1 1 1   33    9    3 o  131.174   7.3174   1.4035   0.1536   1.3884   0.2186   1.4182   0.2159  129.415   10.605  130.896   10.351 -1.480881 14.81894 
1 1 1   33    9    4 o  139.691   7.0340   1.5909   0.1574   1.4688   0.2222   1.7139   0.2229  133.030   10.481  144.086   9.6845 -11.05565 14.27022 
1 1 1   33    9    5 o   38.886   14.303   0.1074   0.1175  -0.0211   0.1595   0.2595   0.1736   34.309   15.058   54.593   17.487 -20.28455 23.07685 
1 1 1   33    9    6 o   81.964   10.490   0.5676   0.1350   0.4446   0.1881   0.6982   0.1939   69.852   16.932   89.516   13.931 -19.66432 21.92685 
1 1 1   33    9    7 o   54.299   24.414   0.0329   0.4456   0.0329   0.4456   0.0000   0.0000   54.299   24.414  ?   ?  0.000000 24.41400 
1 1 1   33   10    0 o  185.854   8.4664   2.8552   0.2517   2.8552   0.2517   2.8552   0.2517  185.854   8.4664  185.854   8.4664 0.000000 0.000000 
1 1 1   33   10    1 o   50.212   13.525   0.2177   0.1116   0.2218   0.1556   0.2134   0.1600   51.388   16.568   50.797   16.826 0.5903091 23.61398 
1 1 1   33   10    2 o  125.337   7.3787   1.2819   0.1480   1.2099   0.2069   1.3573   0.2117  120.710   10.777  128.045   10.379 -7.335121 14.96239 
1 1 1   33   10    3 o   87.168   9.4789   0.6305   0.1306   0.6738   0.1835   0.5859   0.1861   88.879   13.251   82.261   14.610 6.618126 19.72381 
1 1 1   33   10    4 o  123.981   7.8145   1.2599   0.1549   1.4807   0.2250   1.0611   0.2135  133.390   10.585  112.205   12.030 21.18478 16.02387 
1 1 1   33   10    5 o   60.920   13.203   0.3249   0.1255   0.3859   0.1779   0.2646   0.1771   65.295   16.846   54.859   17.673 10.43577 24.41532 
1 1 1   33   10    6 o   61.522   26.436   0.2150   0.4706   0.2150   0.4706   0.0000   0.0000   61.522   26.436  ?   ?  0.000000 26.43620 
1 1 1   33   11    0 o  203.341   10.944   3.4902   0.3552   3.4902   0.3552   3.4902   0.3552  203.341   10.944  203.341   10.944 0.000000 0.000000 
1 1 1   33   11    1 o   33.594   14.125   0.0213   0.1294   0.0982   0.1805  -0.0600   0.1857   43.329   17.259   35.453   15.863 7.875851 23.44168 
1 1 1   33   11    2 o   85.711   10.491   0.6143   0.1415   0.5000   0.1979   0.7337   0.2024   75.031   16.829   92.473   14.060 -17.44231 21.92920 
1 1 1   33   11    3 o  172.140   6.3129   2.4059   0.1746   2.6416   0.2484   2.1756   0.2455  179.577   8.6086  162.398   9.4494 17.17892 12.78273 
1 1 1   33   11    4 o   79.534   11.755   0.5389   0.1457   0.6079   0.1969   0.4552   0.2167   83.074   15.311   70.387   18.803 12.68673 24.24816 
1 1 1   33   12    0 f   26.616   17.220   0.0304   0.1733   0.0304   0.1733   0.0304   0.1733   26.616   17.220   26.616   17.220 0.000000 0.000000 
1 1 1   33   12    1 o   54.883   15.392   0.2646   0.1412   0.3871   0.2111   0.1654   0.1900   65.487   18.969   48.220   18.103 17.26759 26.22086 
1 1 1   33   12    2 o   62.913   19.059   0.3564   0.2093   0.3513   0.3017   0.3612   0.2906   63.994   23.013   64.323   22.642 -0.3289452 32.28448 
1 1 1   33   12    3 f   74.291   32.740   0.3023   0.7611   0.3023   0.7611   0.0000   0.0000   74.291   32.740  ?   ?  0.000000 32.73975 
1 1 1   34    1    0 o  334.966   6.8393   9.0823   0.3678   9.0823   0.3678   9.0823   0.3678  334.966   6.8393  334.966   6.8393 0.000000 0.000000 
1 1 1   34    1    1 o  326.731   5.1691   8.6038   0.2714   8.0465   0.3896   9.1291   0.3783  315.388   7.6878  336.129   7.0030 -20.74136 10.39923 
1 1 1   34    1    2 o  119.996   8.0354   1.1712   0.1541   1.0074   0.2206   1.3272   0.2152  110.202   12.689  127.218   10.625 -17.01556 16.54977 
1 1 1   34    1    3 o   93.901   8.7031   0.7218   0.1298   0.8104   0.1894   0.6431   0.1784   98.728   12.194   87.548   13.079 11.17980 17.88190 
1 1 1   34    1    4 o   53.918   13.609   0.2496   0.1179   0.2066   0.1653   0.2942   0.1683   50.813   17.104   58.479   16.935 -7.665943 24.06976 
1 1 1   34    1    5 o  142.372   6.7375   1.6428   0.1541   1.4325   0.2200   1.8458   0.2161  131.753   10.475  150.150   8.9969 -18.39740 13.80850 
1 1 1   34    1    6 o   57.231   12.445   0.2825   0.1112   0.3176   0.1617   0.2511   0.1531   59.986   16.336   53.836   16.300 6.150089 23.07660 
1 1 1   34    1    7 o   78.036   10.211   0.5118   0.1250   0.5776   0.1799   0.4503   0.1738   81.423   14.265   71.174   15.624 10.24898 21.15652 
1 1 1   34    1    8 o   79.209   10.541   0.5318   0.1308   0.2881   0.1794   0.8090   0.1913   56.480   17.739   97.008   12.565 -40.52735 21.73876 
1 1 1   34    1    9 o   63.648   14.430   0.3662   0.1442   0.5729   0.2076   0.1736   0.2004   78.599   16.939   47.971   18.454 30.62818 25.04960 
1 1 1   34    1   10 o   40.829   15.815   0.1216   0.1480   0.0339   0.2124   0.2043   0.2062   40.164   17.508   49.077   18.758 -8.913223 25.65914 
1 1 1   34    2    0 o  112.511   11.974   1.0725   0.2103   1.0725   0.2103   1.0725   0.2103  112.511   11.974  112.511   11.974 0.000000 0.000000 
1 1 1   34    2    1 o   60.884   12.514   0.3145   0.1183   0.2643   0.1706   0.3612   0.1644   56.120   17.245   64.742   15.911 -8.622013 23.46332 
1 1 1   34    2    2 o   91.238   9.9044   0.6856   0.1429   0.5823   0.2035   0.7860   0.2007   82.412   15.940   96.908   13.233 -14.49615 20.71735 
1 1 1   34    2    3 o  109.467   8.2193   0.9782   0.1435   0.9126   0.2060   1.0401   0.2001  104.630   12.497  112.154   11.256 -7.523582 16.81890 
1 1 1   34    2    4 o   78.084   10.411   0.5076   0.1274   0.6084   0.1778   0.4013   0.1826   84.705   13.517   67.698   16.848 17.00698 21.60022 
1 1 1   34    2    5 o   83.462   9.0628   0.5757   0.1196   0.4848   0.1694   0.6660   0.1689   74.869   14.606   88.931   12.133 -14.06287 18.98748 
1 1 1   34    2    6 o  152.309   7.1529   1.8881   0.1751   2.0069   0.2558   1.7835   0.2401  155.658   10.285  146.719   10.248 8.939163 14.51919 
1 1 1   34    2    7 o   82.514   10.159   0.5717   0.1319   0.4729   0.1855   0.6728   0.1875   72.605   16.295   88.189   13.676 -15.58369 21.27375 
1 1 1   34    2    8 o   60.062   13.491   0.3195   0.1270   0.2790   0.1804   0.3593   0.1789   55.678   17.824   62.517   17.249 -6.839146 24.80340 
1 1 1   34    2    9 o  117.726   8.6357   1.1561   0.1622   1.1960   0.2262   1.1139   0.2328  117.700   12.134  112.943   13.067 4.756973 17.83242 
1 1 1   34    2   10 o   38.393   15.263   0.0970   0.1409   0.1209   0.1975   0.0722   0.2011   43.346   17.765   40.958   17.433 2.387325 24.88995 
1 1 1   34    3    0 o   90.610   12.332   0.7116   0.1702   0.7116   0.1702   0.7116   0.1702   90.610   12.332   90.610   12.332 0.000000 0.000000 
1 1 1   34    3    1 o  115.122   7.3404   1.0776   0.1351   1.2668   0.1934   0.8973   0.1888  124.331   9.7587  104.078   11.477 20.25302 15.06503 
1 1 1   34    3    2 o   84.622   9.1372   0.5894   0.1223   0.7007   0.1736   0.4797   0.1722   91.611   12.089   74.785   14.856 16.82571 19.15333 
1 1 1   34    3    3 o   44.761   14.590   0.1624   0.1205   0.0476   0.1718   0.2737   0.1691   39.829   16.472   56.582   17.128 -16.75308 23.76350 
1 1 1   34    3    4 o  139.671   6.8547   1.5819   0.1539   1.6620   0.2243   1.5108   0.2114  142.141   9.8822  135.527   9.7727 6.614151 13.89834 
1 1 1   34    3    5 o  137.225   7.5719   1.5373   0.1663   1.6254   0.2422   1.4586   0.2288  139.977   10.851  132.565   10.837 7.412277 15.33559 
1 1 1   34    3    6 o   56.765   13.211   0.2810   0.1183   0.4412   0.1692   0.1278   0.1654   70.717   15.327   43.999   16.803 26.71758 22.74328 
1 1 1   34    3    7 o  153.382   6.7358   1.9171   0.1660   2.1133   0.2432   1.7459   0.2272  159.671   9.5219  144.939   9.8123 14.73228 13.67288 
1 1 1   34    3    8 o   52.641   14.263   0.2476   0.1237   0.2042   0.1770   0.2891   0.1729   49.552   17.644   56.383   17.367 -6.831104 24.75709 
1 1 1   34    3    9 o   64.056   13.841   0.3708   0.1383   0.3656   0.1914   0.3764   0.2001   61.769   18.111   62.476   18.569 -0.7076416 25.93862 
1 1 1   34    4    0 o  132.891   9.4973   1.4665   0.2004   1.4665   0.2004   1.4665   0.2004  132.891   9.4973  132.891   9.4973 0.000000 0.000000 
1 1 1   34    4    1 o  161.429   6.1483   2.1069   0.1595   2.2709   0.2339   1.9644   0.2180  166.846   8.7557  155.139   8.7814 11.70692 12.40061 
1 1 1   34    4    2 o  179.730   5.8387   2.6109   0.1686   2.7009   0.2426   2.5268   0.2346  182.257   8.2825  176.285   8.2809 5.972260 11.71214 
1 1 1   34    4    3 o   89.705   9.0777   0.6631   0.1291   0.7223   0.1801   0.6006   0.1850   92.720   12.398   83.820   14.246 8.899734 18.88561 
1 1 1   34    4    4 o  176.721   6.3144   2.5306   0.1793   2.4597   0.2592   2.5956   0.2483  173.124   9.3522  178.316   8.6660 -5.191071 12.75005 
1 1 1   34    4    5 o  136.645   7.6281   1.5259   0.1668   1.6246   0.2451   1.4406   0.2278  139.770   10.999  131.625   10.865 8.144745 15.46087 
1 1 1   34    4    6 o  109.644   8.1958   0.9891   0.1434   1.0383   0.2025   0.9397   0.2030  111.122   11.506  105.365   12.216 5.757164 16.78132 
1 1 1   34    4    7 o   56.443   14.658   0.2835   0.1341   0.0158   0.1928   0.5344   0.1867   39.200   16.885   77.479   15.537 -38.27861 22.94558 
1 1 1   34    4    8 o   52.435   14.391   0.2468   0.1249   0.3147   0.1769   0.1792   0.1765   58.405   17.481   47.515   17.525 10.88982 24.75237 
1 1 1   34    4    9 o  105.413   10.303   0.9489   0.1723   0.8807   0.2311   1.0344   0.2586   98.340   15.106  106.297   15.600 -7.957008 21.71536 
1 1 1   34    5    0 o   43.089   20.493   0.2380   0.1619   0.2380   0.1619   0.2380   0.1619   43.089   20.493   43.089   20.493 0.000000 0.000000 
1 1 1   34    5    1 o  135.317   6.7348   1.4833   0.1465   1.5599   0.2075   1.4074   0.2067  137.923   9.4173  130.834   9.9070 7.089584 13.66872 
1 1 1   34    5    2 o   94.672   8.3254   0.7350   0.1254   0.7888   0.1810   0.6853   0.1739   97.142   11.837   90.310   12.300 6.832092 17.07029 
1 1 1   34    5    3 o   64.223   11.366   0.3495   0.1130   0.3491   0.1619   0.3498   0.1578   63.102   15.956   63.218   15.625 -0.1162910 22.33239 
1 1 1   34    5    4 o   86.688   9.7163   0.6238   0.1330   0.7383   0.1928   0.5198   0.1838   93.217   13.241   77.214   15.354 16.00353 20.27455 
1 1 1   34    5    5 o  147.571   6.8255   1.7704   0.1619   1.5788   0.2336   1.9474   0.2245  137.848   10.626  153.818   9.1235 -15.96960 14.00554 
1 1 1   34    5    6 o  151.281   6.7081   1.8623   0.1631   1.9326   0.2334   1.7953   0.2280  152.851   9.5489  147.238   9.6891 5.612808 13.60374 
1 1 1   34    5    7 o   41.345   15.037   0.1287   0.1293   0.3633   0.1893  -0.0766   0.1771   62.921   17.877   33.403   15.168 29.51848 23.44513 
1 1 1   34    5    8 o   85.483   10.266   0.6207   0.1382   0.6587   0.1946   0.5820   0.1963   85.858   14.628   79.925   15.844 5.932762 21.56451 
1 1 1   34    6    0 o  102.292   11.075   0.8954   0.1766   0.8954   0.1766   0.8954   0.1766  102.292   11.075  102.292   11.075 0.000000 0.000000 
1 1 1   34    6    1 o   99.303   7.8606   0.8067   0.1244   0.7988   0.1771   0.8144   0.1748   97.844   11.480   98.890   11.199 -1.046501 16.03823 
1 1 1   34    6    2 o  103.314   7.7605   0.8728   0.1279   0.9169   0.1828   0.8305   0.1790  105.018   10.997   99.777   11.366 5.240517 15.81501 
1 1 1   34    6    3 o  107.859   7.5918   0.9509   0.1307   0.8039   0.1836   1.1021   0.1863   97.884   11.917  115.428   10.144 -17.54431 15.65006 
1 1 1   34    6    4 o   49.893   14.379   0.2150   0.1216   0.1835   0.1698   0.2481   0.1742   48.640   17.288   54.018   17.540 -5.378651 24.62765 
1 1 1   34    6    5 f   61.492   12.318   0.3258   0.1175   0.5149   0.1711   0.1569   0.1616   76.965   14.358   45.987   16.798 30.97879 22.09813 
1 1 1   34    6    6 o   62.650   14.371   0.3466   0.1416   0.4492   0.1967   0.2362   0.2040   70.350   17.475   53.495   18.958 16.85450 25.78331 
1 1 1   34    6    7 o   32.500   13.463   0.0348   0.1150  -0.1162   0.1592   0.1996   0.1663   29.774   13.831   48.884   17.135 -19.11015 22.02029 
1 1 1   34    6    8 o   77.573   28.976   0.7011   0.4856   0.7011   0.4856   0.0000   0.0000   77.573   28.976  ?   ?  0.000000 28.97634 
1 1 1   34    7    0 o   53.921   20.122   0.3376   0.1624   0.3376   0.1624   0.3376   0.1624   53.921   20.122   53.921   20.122 0.000000 0.000000 
1 1 1   34    7    1 o   91.443   8.6077   0.6878   0.1250   0.6268   0.1767   0.7488   0.1768   85.913   13.225   94.498   11.909 -8.585190 17.79644 
1 1 1   34    7    2 o  174.393   5.9854   2.4622   0.1677   2.3119   0.2350   2.6184   0.2396  168.061   8.7297  179.215   8.3181 -11.15491 12.05809 
1 1 1   34    7    3 o  148.397   6.4745   1.7860   0.1544   1.8249   0.2197   1.7479   0.2170  149.034   9.2180  145.810   9.3117 3.223190 13.10268 
1 1 1   34    7    4 o   95.473   8.7486   0.7518   0.1327   0.7795   0.1929   0.7268   0.1829   95.863   12.844   92.596   12.623 3.266525 18.00835 
1 1 1   34    7    5 o   49.743   14.094   0.2155   0.1178   0.1490   0.1677   0.2803   0.1655   45.657   17.032   56.359   16.921 -10.70287 24.00875 
1 1 1   34    7    6 o   42.067   15.358   0.1321   0.1351   0.2760   0.1994   0.0100   0.1837   56.087   18.787   38.095   16.443 17.99220 24.96642 
1 1 1   34    7    7 o   83.994   16.978   0.6478   0.2213   0.7635   0.2389  -0.0523   0.5876   91.431   16.879   58.338   26.913 33.09347 31.76815 
1 1 1   34    8    0 o   39.594   19.770   0.2074   0.1533   0.2074   0.1533   0.2074   0.1533   39.594   19.770   39.594   19.770 0.000000 0.000000 
1 1 1   34    8    1 o   90.943   8.6849   0.6809   0.1254   0.5443   0.1756   0.8229   0.1791   79.569   14.256   99.249   11.438 -19.67939 18.27777 
1 1 1   34    8    2 o  104.369   8.5181   0.8946   0.1416   0.9676   0.1992   0.8200   0.2014  107.570   11.712   98.458   13.051 9.111832 17.53514 
1 1 1   34    8    3 o   72.401   10.910   0.4416   0.1230   0.2867   0.1721   0.6030   0.1758   57.287   17.268   83.963   13.485 -26.67580 21.90944 
1 1 1   34    8    4 o  118.618   8.0925   1.1545   0.1533   1.1903   0.2187   1.1199   0.2151  119.194   11.562  115.507   11.751 3.687035 16.48482 
1 1 1   34    8    5 o  110.519   8.3283   1.0066   0.1468   1.0938   0.2146   0.9299   0.2013  113.797   11.911  104.711   12.194 9.086288 17.04542 
1 1 1   34    8    6 o  105.744   12.908   0.9623   0.2148   1.1341   0.2969   0.7737   0.3111  112.382   16.968   89.385   21.846 22.99731 27.66159 
1 1 1   34    9    0 o   91.028   15.126   0.7610   0.2029   0.7610   0.2029   0.7610   0.2029   91.028   15.126   91.028   15.126 0.000000 0.000000 
1 1 1   34    9    1 o   38.973   14.273   0.1064   0.1168   0.2068   0.1711   0.0188   0.1598   50.630   17.401   36.737   15.585 13.89314 23.35961 
1 1 1   34    9    2 f  127.714   7.3771   1.3313   0.1508   1.3506   0.2131   1.3119   0.2134  127.646   10.479  125.723   10.661 1.922157 14.94863 
1 1 1   34    9    3 o   70.570   11.466   0.4227   0.1256   0.4519   0.1800   0.3951   0.1752   71.463   16.068   66.663   16.455 4.800171 22.99881 
1 1 1   34    9    4 o   82.817   9.7401   0.5727   0.1272   0.4345   0.1780   0.7167   0.1817   69.779   16.189   91.672   12.671 -21.89267 20.55791 
1 1 1   34    9    5 o  124.525   12.430   1.3192   0.2454   1.0231   0.3605   1.5749   0.3350  103.359   22.357  133.927   15.875 -30.56782 27.41989 
1 1 1   34   10    0 o   86.793   14.154   0.6901   0.1817   0.6901   0.1817   0.6901   0.1817   86.793   14.154   86.793   14.154 0.000000 0.000000 
1 1 1   34   10    1 o   96.543   8.7695   0.7687   0.1346   0.7684   0.1923   0.7689   0.1884   95.140   12.910   95.283   12.614 -0.1427994 18.04941 
1 1 1   34   10    2 o   82.580   9.6867   0.5680   0.1261   0.5338   0.1754   0.6046   0.1814   78.392   14.457   83.738   13.974 -5.345947 20.10690 
1 1 1   34   10    3 o   85.922   11.120   0.6224   0.1499   0.6057   0.2201   0.6369   0.2048   82.249   17.208   85.152   15.537 -2.903038 23.18432 
1 1 1   34   10    4 o   83.196   27.049   0.7024   0.4143   0.7024   0.4143   0.0000   0.0000   83.196   27.049  ?   ?  0.000000 27.04857 
1 1 1   34   11    0 o   35.966   24.015   0.0639   0.3802   0.0639   0.3802   0.0639   0.3802   35.966   24.015   35.966   24.015 0.000000 0.000000 
1 1 1   34   11    1 f   42.472   19.542  -0.1596   0.3069  -0.2520   0.3269   0.5291   0.8923   41.485   19.449   83.324   36.105 -41.83961 41.01006 
1 1 1   34   11    2 o   42.811   20.279  -0.3295   0.3721  -0.3295   0.3721   0.0000   0.0000   42.811   20.279  ?   ?  0.000000 20.27861 
1 1 1   35    1    0 o  213.535   8.9354   3.7338   0.3054   3.7338   0.3054   3.7338   0.3054  213.535   8.9354  213.535   8.9354 0.000000 0.000000 
1 1 1   35    1    1 o  112.447   8.4277   1.0320   0.1512   0.9868   0.2143   1.0767   0.2133  108.944   12.465  114.045   11.811 -5.100487 17.17161 
1 1 1   35    1    2 o  218.665   5.6736   3.8608   0.1994   3.7911   0.2764   3.9365   0.2879  216.169   7.9559  220.226   8.1343 -4.057159 11.37818 
1 1 1   35    1    3 o   86.817   9.6448   0.6223   0.1323   0.7378   0.1986   0.5304   0.1773   93.479   13.625   78.713   14.554 14.76558 19.93631 
1 1 1   35    1    4 o   73.868   9.9514   0.4544   0.1151   0.4282   0.1666   0.4782   0.1593   70.211   15.202   74.723   13.774 -4.511772 20.51399 
1 1 1   35    1    5 o   44.481   15.242   0.1567   0.1313   0.1242   0.1892   0.1869   0.1822   45.674   17.831   49.583   17.879 -3.909176 25.25026 
1 1 1   35    1    6 o   50.979   13.472   0.2266   0.1120   0.2618   0.1585   0.1915   0.1584   54.676   16.587   48.552   16.739 6.124218 23.56469 
1 1 1   35    1    7 o   89.685   9.2614   0.6700   0.1316   0.6368   0.1932   0.6987   0.1797   85.254   14.627   90.242   12.743 -4.988388 19.39932 
1 1 1   35    1    8 o  116.824   8.0441   1.1277   0.1501   1.0904   0.2094   1.1671   0.2153  113.170   11.681  117.166   11.586 -3.995949 16.45192 
1 1 1   35    1    9 o   42.308   15.097   0.1465   0.1296   0.2987   0.1855   0.0011   0.1812   56.378   18.077   36.677   16.074 19.70165 24.19049 
1 1 1   35    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   35    2    0 o   42.322   20.658   0.2288   0.1658   0.2288   0.1658   0.2288   0.1658   42.322   20.658   42.322   20.658 0.000000 0.000000 
1 1 1   35    2    1 o  164.661   6.5308   2.1935   0.1728   2.2444   0.2430   2.1414   0.2458  165.775   9.1577  161.815   9.4939 3.960190 13.19078 
1 1 1   35    2    2 o  130.860   7.2214   1.3923   0.1513   1.2537   0.2183   1.5204   0.2099  123.143   11.150  136.155   9.6537 -13.01203 14.74837 
1 1 1   35    2    3 o   92.741   8.7908   0.7070   0.1294   0.8851   0.1906   0.5547   0.1763  103.035   11.723   80.541   14.139 22.49348 18.36691 
1 1 1   35    2    4 o   74.813   12.366   0.4751   0.1435   0.4739   0.2100   0.4761   0.1965   72.995   18.014   73.453   16.984 -0.4580154 24.75809 
1 1 1   35    2    5 o   83.581   9.6493   0.5808   0.1272   0.6092   0.1798   0.5524   0.1800   84.246   13.755   79.839   14.570 4.407715 20.03726 
1 1 1   35    2    6 o   51.306   13.576   0.2301   0.1137   0.1686   0.1629   0.2885   0.1587   46.840   16.902   57.036   16.422 -10.19585 23.56614 
1 1 1   35    2    7 f   66.117   12.075   0.3774   0.1236   0.3443   0.1712   0.4134   0.1786   61.672   16.812   67.602   16.565 -5.930954 23.60215 
1 1 1   35    2    8 o   77.399   11.670   0.5159   0.1406   0.4965   0.2010   0.5346   0.1969   73.202   17.350   76.458   16.508 -3.256302 23.94846 
1 1 1   35    2    9 o   79.504   11.599   0.5511   0.1438   0.6266   0.1981   0.4670   0.2092   82.500   15.509   69.206   18.467 13.29433 24.11582 
1 1 1   35    3    0 o   50.640   20.943   0.3095   0.1693   0.3095   0.1693   0.3095   0.1693   50.640   20.943   50.640   20.943 0.000000 0.000000 
1 1 1   35    3    1 o   89.374   9.8737   0.6604   0.1394   0.8503   0.1906   0.4418   0.2045  100.942   11.986   70.834   17.944 30.10889 21.57924 
1 1 1   35    3    2 o   63.613   13.816   0.3487   0.1372   0.5100   0.2019   0.2104   0.1870   76.310   16.908   51.880   18.169 24.43064 24.81910 
1 1 1   35    3    3 o  207.174   6.7654   3.4804   0.2252   3.4150   0.3325   3.5359   0.3062  204.062   10.141  208.031   9.1582 -3.969620 13.66402 
1 1 1   35    3    4 o  112.326   8.1177   1.0337   0.1455   1.0190   0.2052   1.0487   0.2065  110.367   11.751  112.020   11.639 -1.653397 16.53932 
1 1 1   35    3    5 o   62.977   11.800   0.3394   0.1150   0.3079   0.1655   0.3688   0.1600   58.993   16.705   64.605   15.587 -5.611839 22.84763 
1 1 1   35    3    6 o   61.721   13.204   0.3320   0.1270   0.2662   0.1790   0.3989   0.1803   55.239   17.762   66.607   16.833 -11.36755 24.47084 
1 1 1   35    3    7 o   36.359   13.964   0.0832   0.1146  -0.0487   0.1613   0.2179   0.1629   32.962   14.764   50.476   16.983 -17.51349 22.50321 
1 1 1   35    3    8 o   93.132   10.071   0.7333   0.1483   0.7789   0.2116   0.6894   0.2080   93.644   14.534   87.536   15.342 6.107796 21.13357 
1 1 1   35    3    9 o   85.573   37.067   1.3725   0.9399   1.3725   0.9399   0.0000   0.0000   85.573   37.067  ?   ?  0.000000 37.06673 
1 1 1   35    4    0 o  128.721   9.6232   1.3840   0.1965   1.3840   0.1965   1.3840   0.1965  128.721   9.6232  128.721   9.6232 0.000000 0.000000 
1 1 1   35    4    1 o   52.353   13.017   0.2360   0.1090   0.3836   0.1589   0.1045   0.1500   66.410   15.212   41.583   15.972 24.82738 22.05676 
1 1 1   35    4    2 o   92.012   8.7332   0.6965   0.1276   0.7928   0.1784   0.5956   0.1825   97.396   11.628   83.444   14.116 13.95252 18.28862 
1 1 1   35    4    3 o  148.930   6.5963   1.7986   0.1579   1.5106   0.2276   2.0658   0.2192  135.139   10.564  158.872   8.6169 -23.73308 13.63258 
1 1 1   35    4    4 o   60.927   12.919   0.3205   0.1226   0.4394   0.1800   0.2177   0.1674   70.545   16.215   51.300   17.214 19.24599 23.64812 
1 1 1   35    4    5 o  100.169   8.3548   0.8260   0.1333   0.8723   0.1920   0.7830   0.1851  101.718   11.978   96.202   12.249 5.515640 17.13213 
1 1 1   35    4    6 o   78.529   10.664   0.5202   0.1311   0.3513   0.1860   0.6868   0.1848   62.348   17.728   89.372   13.267 -27.02407 22.14265 
1 1 1   35    4    7 o   65.760   12.903   0.3785   0.1315   0.3021   0.1842   0.4580   0.1878   57.681   17.952   70.831   16.759 -13.14975 24.55936 
1 1 1   35    4    8 o   39.367   16.272   0.0708   0.1675   0.0586   0.1895   0.1142   0.3579   40.381   17.042   52.498   22.806 -12.11684 28.47015 
1 1 1   35    5    0 o  104.586   10.761   0.9333   0.1765   0.9333   0.1765   0.9333   0.1765  104.586   10.761  104.586   10.761 0.000000 0.000000 
1 1 1   35    5    1 o   48.152   13.489   0.1988   0.1085   0.1442   0.1538   0.2529   0.1532   44.861   16.388   54.235   16.275 -9.373730 23.09644 
1 1 1   35    5    2 o   82.027   9.2333   0.5568   0.1196   0.5463   0.1699   0.5670   0.1683   79.902   13.730   81.577   13.299 -1.675606 19.11465 
1 1 1   35    5    3 f  194.242   6.2530   3.0577   0.1952   2.5050   0.2701   3.6620   0.2824  174.528   9.6674  211.883   8.2937 -37.35518 12.73753 
1 1 1   35    5    4 o   95.149   8.6498   0.7461   0.1308   0.6601   0.1844   0.8331   0.1856   87.877   13.492   99.556   11.830 -11.67898 17.94407 
1 1 1   35    5    5 o  110.516   9.0481   1.0089   0.1593   1.1217   0.2229   0.8912   0.2277  115.329   12.215  101.760   14.318 13.56890 18.82042 
1 1 1   35    5    6 o   52.631   13.731   0.2440   0.1174   0.2782   0.1709   0.2135   0.1615   55.926   17.273   50.213   16.906 5.713345 24.16967 
1 1 1   35    5    7 o   54.893   14.590   0.2710   0.1309   0.2856   0.1801   0.2545   0.1906   56.039   17.798   53.708   18.367 2.331123 25.57545 
1 1 1   35    6    0 o   59.240   19.467   0.3850   0.1644   0.3850   0.1644   0.3850   0.1644   59.240   19.467   59.240   19.467 0.000000 0.000000 
1 1 1   35    6    1 o   88.611   8.9270   0.6474   0.1254   0.6805   0.1766   0.6138   0.1781   89.783   12.586   84.889   13.505 4.893974 18.46044 
1 1 1   35    6    2 o  156.251   6.3063   1.9784   0.1583   1.8469   0.2216   2.1156   0.2263  149.973   9.2409  160.706   8.7970 -10.73334 12.75860 
1 1 1   35    6    3 o  125.066   7.3104   1.2762   0.1463   0.9098   0.2016   1.6840   0.2126  103.989   12.300  143.089   9.2977 -39.09998 15.41878 
1 1 1   35    6    4 o  133.351   7.5886   1.4537   0.1619   1.6134   0.2368   1.3134   0.2220  139.380   10.653  125.491   11.123 13.88889 15.40105 
1 1 1   35    6    5 o   42.547   15.081   0.1397   0.1291   0.3198   0.1923  -0.0081   0.1742   59.802   18.302   36.467   15.878 23.33514 24.22904 
1 1 1   35    6    6 o   82.621   11.205   0.5805   0.1449   0.3315   0.1982   0.8666   0.2124   60.255   18.604  100.069   13.561 -39.81433 23.02160 
1 1 1   35    6    7 o   81.682   35.975   0.8314   0.9175   0.8314   0.9175   0.0000   0.0000   81.682   35.975  ?   ?  0.000000 35.97480 
1 1 1   35    7    0 o   53.139   20.245   0.3339   0.1628   0.3339   0.1628   0.3339   0.1628   53.139   20.245   53.139   20.245 0.000000 0.000000 
1 1 1   35    7    1 o   66.327   11.460   0.3729   0.1177   0.2929   0.1641   0.4578   0.1690   57.893   16.713   72.550   14.988 -14.65735 22.44866 
1 1 1   35    7    2 o   49.458   13.748   0.2111   0.1132   0.1681   0.1614   0.2528   0.1589   47.063   16.839   54.165   16.643 -7.102512 23.67575 
1 1 1   35    7    3 o   73.651   11.298   0.4585   0.1294   0.3539   0.1782   0.5754   0.1884   63.085   17.134   81.373   14.956 -18.28748 22.74313 
1 1 1   35    7    4 o  188.185   7.0822   2.8835   0.2142   3.0644   0.3107   2.7197   0.2957  192.457   10.080  181.223   10.194 11.23451 14.33613 
1 1 1   35    7    5 o  151.713   7.6920   1.8877   0.1869   2.2499   0.2763   1.5819   0.2538  164.252   10.522  137.051   11.635 27.20119 15.68738 
1 1 1   35    7    6 o   43.056   20.801  -0.4838   0.4357  -0.4838   0.4357   0.0000   0.0000   43.056   20.801  ?   ?  0.000000 20.80089 
1 1 1   35    8    0 o  174.358   8.8158   2.5272   0.2456   2.5272   0.2456   2.5272   0.2456  174.358   8.8158  174.358   8.8158 0.000000 0.000000 
1 1 1   35    8    1 o  134.547   7.2546   1.4763   0.1563   1.5359   0.2188   1.4142   0.2233  136.334   10.057  130.539   10.741 5.794891 14.71386 
1 1 1   35    8    2 o   73.877   11.204   0.4610   0.1288   0.4826   0.1792   0.4378   0.1854   74.154   15.533   70.202   16.683 3.951950 22.79409 
1 1 1   35    8    3 o  100.712   8.7436   0.8371   0.1401   0.8240   0.1965   0.8506   0.1999   98.511   12.706  100.103   12.711 -1.592369 17.97245 
1 1 1   35    8    4 o   93.949   11.473   0.7461   0.1696   0.6570   0.2279   0.8567   0.2540   85.576   17.168   98.281   16.678 -12.70461 23.93512 
1 1 1   35    8    5 o   65.354   30.665  -0.1499   0.8155  -0.1499   0.8155   0.0000   0.0000   65.354   30.665  ?   ?  0.000000 30.66541 
1 1 1   35    9    0 o   33.002   19.142   0.1402   0.1660   0.1402   0.1660   0.1402   0.1660   33.002   19.142   33.002   19.142 0.000000 0.000000 
1 1 1   35    9    1 o  130.721   7.7340   1.3985   0.1617   1.5418   0.2383   1.2760   0.2202  136.051   10.994  123.608   11.209 12.44304 15.70078 
1 1 1   35    9    2 o   52.162   15.833   0.2367   0.1443   0.1982   0.2193   0.2661   0.1917   51.857   19.454   55.632   18.416 -3.774433 26.78798 
1 1 1   35    9    3 o   68.614   21.768   0.4367   0.2695   0.5022   0.3740   0.3661   0.3886   73.087   25.690   66.604   25.678 6.482849 36.32243 
1 1 1   36    1    0 o   43.904   20.166   0.2424   0.1558   0.2424   0.1558   0.2424   0.1558   43.904   20.166   43.904   20.166 0.000000 0.000000 
1 1 1   36    1    1 o  212.626   5.9126   3.6548   0.2020   3.5223   0.2927   3.7752   0.2792  207.986   8.7587  215.540   8.0594 -7.554169 11.90247 
1 1 1   36    1    2 o  181.886   6.4384   2.6784   0.1882   2.6678   0.2836   2.6867   0.2515  180.371   9.8230  181.625   8.6173 -1.254486 13.06707 
1 1 1   36    1    3 o  106.215   9.0383   0.9275   0.1528   0.9523   0.2071   0.8980   0.2264  106.625   12.315  102.876   14.060 3.749374 18.69030 
1 1 1   36    1    4 o   53.283   13.577   0.2462   0.1166   0.3054   0.1696   0.1933   0.1605   58.997   16.978   49.080   16.853 9.916843 23.92261 
1 1 1   36    1    5 o   54.221   13.671   0.2564   0.1191   0.4666   0.1762   0.0797   0.1616   72.831   15.530   40.512   16.263 32.31901 22.48705 
1 1 1   36    1    6 o   60.475   12.503   0.3169   0.1175   0.5270   0.1721   0.1335   0.1608   77.743   14.304   44.018   16.625 33.72517 21.93150 
1 1 1   36    1    7 o   84.010   10.381   0.5949   0.1372   0.6641   0.1963   0.5289   0.1918   87.003   14.552   76.768   16.062 10.23504 21.67327 
1 1 1   36    1    8 o   63.504   13.859   0.3607   0.1375   0.4398   0.1914   0.2765   0.1976   68.635   17.343   55.266   18.701 13.36911 25.50532 
1 1 1   36    1    9 o   70.424   28.898   0.5876   0.5233   0.5876   0.5233   0.0000   0.0000   70.424   28.898  ?   ?  0.000000 28.89791 
1 1 1   36    2    0 o  154.561   9.7574   1.9870   0.2401   1.9870   0.2401   1.9870   0.2401  154.561   9.7574  154.561   9.7574 0.000000 0.000000 
1 1 1   36    2    1 o   58.574   12.804   0.2945   0.1172   0.2033   0.1633   0.3912   0.1682   50.265   17.004   66.943   15.872 -16.67804 23.26071 
1 1 1   36    2    2 o  219.996   5.8666   3.9151   0.2074   4.4868   0.3032   3.4125   0.2843  234.822   8.0361  204.589   8.6472 30.23357 11.80477 
1 1 1   36    2    3 o  169.993   6.4158   2.3420   0.1753   2.4709   0.2553   2.2272   0.2410  173.597   9.1852  164.807   9.1362 8.789597 12.95520 
1 1 1   36    2    4 o   80.434   10.192   0.5400   0.1288   0.8899   0.1908   0.2471   0.1746  103.023   11.732   53.979   17.558 49.04469 21.11748 
1 1 1   36    2    5 o   97.664   8.5655   0.7863   0.1331   0.9194   0.2031   0.6862   0.1762  104.324   12.354   89.873   12.539 14.45137 17.60239 
1 1 1   36    2    6 o   55.930   13.178   0.2737   0.1165   0.1092   0.1679   0.4265   0.1618   42.740   16.765   69.484   14.932 -26.74341 22.45105 
1 1 1   36    2    7 f   76.429   10.676   0.4960   0.1275   0.5050   0.1837   0.4876   0.1772   74.970   15.747   73.770   15.445 1.200401 22.05734 
1 1 1   36    2    8 o   60.673   15.046   0.3367   0.1460   0.1952   0.1928   0.5268   0.2234   48.972   18.265   74.104   18.748 -25.13280 26.17424 
1 1 1   36    3    0 o   73.068   20.906   0.5600   0.2128   0.5600   0.2128   0.5600   0.2128   73.068   20.906   73.068   20.906 0.000000 0.000000 
1 1 1   36    3    1 o  128.541   8.0199   1.3495   0.1648   1.6465   0.2517   1.1266   0.2181  140.995   11.203  116.258   11.839 24.73685 16.29902 
1 1 1   36    3    2 o  114.066   8.4152   1.0662   0.1532   1.0264   0.2202   1.1034   0.2132  110.580   12.620  115.037   11.693 -4.457146 17.20394 
1 1 1   36    3    3 o  142.179   6.8024   1.6407   0.1554   1.2738   0.2121   2.0660   0.2284  123.916   10.759  158.711   8.9911 -34.79495 14.02144 
1 1 1   36    3    4 o  172.750   6.3259   2.4205   0.1756   2.3996   0.2463   2.4421   0.2504  170.962   8.9983  172.445   9.0680 -1.483444 12.77490 
1 1 1   36    3    5 o   58.932   13.417   0.3029   0.1242   0.3713   0.1794   0.2399   0.1721   64.397   17.065   53.065   17.445 11.33239 24.40357 
1 1 1   36    3    6 o  103.683   8.4477   0.8879   0.1395   0.7168   0.1946   1.0691   0.2002   91.046   13.724  112.735   11.200 -21.68888 17.71400 
1 1 1   36    3    7 o  126.241   7.7338   1.3136   0.1561   1.5287   0.2271   1.1208   0.2150  134.799   10.570  114.642   11.840 20.15652 15.87197 
1 1 1   36    4    0 o   24.545   16.037   0.0015   0.1555   0.0015   0.1555   0.0015   0.1555   24.545   16.037   24.545   16.037 0.000000 0.000000 
1 1 1   36    4    1 o   49.987   13.643   0.2153   0.1127   0.0504   0.1570   0.3901   0.1617   38.432   15.807   66.834   15.376 -28.40243 22.05136 
1 1 1   36    4    2 o   96.509   8.7480   0.7664   0.1342   0.8321   0.2034   0.7158   0.1786   99.224   13.075   92.161   12.370 7.062325 17.99918 
1 1 1   36    4    3 o  208.094   6.0738   3.5082   0.2031   3.4029   0.2894   3.6105   0.2851  204.013   8.8278  210.303   8.4364 -6.289764 12.21077 
1 1 1   36    4    4 f  120.551   7.9135   1.1904   0.1525   1.2533   0.2213   1.1336   0.2103  122.496   11.372  116.446   11.385 6.049927 16.09148 
1 1 1   36    4    5 o   74.277   10.977   0.4668   0.1271   0.6314   0.1838   0.3159   0.1759   85.495   13.849   59.483   17.340 26.01264 22.19180 
1 1 1   36    4    6 o   44.471   14.533   0.1668   0.1195   0.0578   0.1719   0.2691   0.1664   39.603   16.435   54.955   17.056 -15.35241 23.68595 
1 1 1   36    4    7 o   86.805   30.309   0.8788   0.5202   0.8788   0.5202   0.0000   0.0000   86.805   30.309  ?   ?  0.000000 30.30901 
1 1 1   36    5    0 o   65.208   18.242   0.4388   0.1654   0.4388   0.1654   0.4388   0.1654   65.208   18.242   65.208   18.242 0.000000 0.000000 
1 1 1   36    5    1 o   58.757   12.599   0.2969   0.1154   0.2343   0.1587   0.3670   0.1681   52.600   16.708   64.595   16.215 -11.99512 23.28261 
1 1 1   36    5    2 o   76.995   11.007   0.4980   0.1323   0.4159   0.1869   0.5805   0.1874   68.503   17.045   81.973   14.766 -13.47039 22.55084 
1 1 1   36    5    3 o   74.879   10.824   0.4715   0.1265   0.6254   0.1847   0.3358   0.1735   85.342   13.950   61.574   16.984 23.76863 21.97887 
1 1 1   36    5    4 o  157.864   7.0236   2.0279   0.1782   1.8143   0.2524   2.2404   0.2516  147.740   10.702  164.795   9.5418 -17.05498 14.33794 
1 1 1   36    5    5 f   74.708   11.577   0.4758   0.1345   0.4890   0.1931   0.4634   0.1874   73.744   16.687   71.796   16.577 1.947922 23.52123 
1 1 1   36    5    6 o   88.408   18.048   0.7196   0.2477   0.5566   0.2709   1.5529   0.6124   75.857   21.330  116.920   31.769 -41.06380 38.26508 
1 1 1   36    6    0 o   30.580   18.063   0.1077   0.1524   0.1077   0.1524   0.1077   0.1524   30.580   18.063   30.580   18.063 0.000000 0.000000 
1 1 1   36    6    1 o   85.213   9.5876   0.6024   0.1290   0.7120   0.1840   0.4964   0.1809   91.676   12.842   75.402   15.452 16.27407 20.09133 
1 1 1   36    6    2 o   70.335   11.072   0.4178   0.1210   0.3179   0.1663   0.5304   0.1765   60.017   16.652   78.238   14.572 -18.22175 22.12776 
1 1 1   36    6    3 o   71.743   11.797   0.4380   0.1313   0.5459   0.1895   0.3383   0.1821   78.907   15.496   61.622   17.543 17.28529 23.40674 
1 1 1   36    6    4 o  126.733   8.0918   1.3193   0.1639   1.2280   0.2396   1.3996   0.2248  120.417   12.569  129.418   10.909 -9.001411 16.64268 
1 1 1   36    6    5 o  153.970   12.637   2.0158   0.3099   1.5326   0.4318   2.5293   0.4451  127.439   21.872  169.363   16.566 -41.92390 27.43742 
1 1 1   36    7    0 o   43.391   20.826   0.2550   0.1676   0.2550   0.1676   0.2550   0.1676   43.391   20.826   43.391   20.826 0.000000 0.000000 
1 1 1   36    7    1 o   61.183   12.558   0.3226   0.1193   0.2194   0.1696   0.4237   0.1679   51.452   17.327   69.414   15.452 -17.96185 23.21618 
1 1 1   36    7    2 o   48.429   13.939   0.2028   0.1143   0.1525   0.1610   0.2539   0.1624   45.635   16.751   54.110   16.861 -8.475510 23.76702 
1 1 1   36    7    3 o  143.145   7.9645   1.6801   0.1825   1.7474   0.2547   1.6092   0.2616  144.678   11.038  138.395   11.877 6.282135 16.21437 
1 1 1   36    7    4 o   79.812   29.034   0.6409   0.4822   0.6409   0.4822   0.0000   0.0000   79.812   29.034  ?   ?  0.000000 29.03448 
1 1 1   36    8    0 o   72.727   35.881   0.9654   0.5023   0.9654   0.5023   0.9654   0.5023   72.727   35.881   72.727   35.881 0.000000 0.000000 
1 1 1   36    8    1 o   53.442   23.621  -0.0008   0.3991  -0.1602   0.4421   0.6998   0.9268   51.481   23.601   87.838   37.405 -36.35748 44.22832 
1 1 1   36    8    2 o   70.443   27.301   0.4198   0.4411   0.4198   0.4411   0.0000   0.0000   70.443   27.301  ?   ?  0.000000 27.30138 
1 1 1   37    1    0 o  107.623   13.539   1.0159   0.2241   1.0159   0.2241   1.0159   0.2241  107.623   13.539  107.623   13.539 0.000000 0.000000 
1 1 1   37    1    1 o   90.966   9.9635   0.6854   0.1433   0.5559   0.2014   0.8182   0.2039   79.849   16.246   98.448   13.221 -18.59915 20.94541 
1 1 1   37    1    2 o  134.751   7.5539   1.4805   0.1629   1.3399   0.2207   1.6490   0.2415  127.161   10.905  141.222   10.723 -14.06085 15.29346 
1 1 1   37    1    3 o  188.071   6.4664   2.8680   0.1954   2.7800   0.2748   2.9580   0.2780  184.047   9.3207  190.160   9.0980 -6.113037 13.02498 
1 1 1   37    1    4 o   42.268   14.130   0.1439   0.1128   0.1007   0.1631   0.1836   0.1561   42.108   16.521   47.984   16.612 -5.875893 23.42897 
1 1 1   37    1    5 f  112.876   7.5944   1.0436   0.1370   1.0849   0.1999   1.0070   0.1880  113.914   11.058  109.816   10.794 4.098274 15.45324 
1 1 1   37    1    6 o   42.445   14.093   0.1485   0.1122   0.2782   0.1625   0.0303   0.1552   55.925   16.762   36.586   15.430 19.33926 22.78224 
1 1 1   37    1    7 o   28.898   12.892  -0.0350   0.1217  -0.2136   0.1684   0.1599   0.1760   27.527   13.205   46.268   17.411 -18.74100 21.85173 
1 1 1   37    1    8 o   42.932   20.700  -0.4009   0.4265  -0.4009   0.4265   0.0000   0.0000   42.932   20.700  ?   ?  0.000000 20.70047 
1 1 1   37    2    0 o   50.144   20.219   0.3032   0.1589   0.3032   0.1589   0.3032   0.1589   50.144   20.219   50.144   20.219 0.000000 0.000000 
1 1 1   37    2    1 o  204.510   5.9286   3.3848   0.1948   3.6364   0.2795   3.1471   0.2717  211.272   8.2338  196.422   8.6080 14.85017 11.91188 
1 1 1   37    2    2 o   88.194   9.7056   0.6446   0.1353   0.5960   0.1885   0.6962   0.1943   83.199   14.630   90.370   13.818 -7.170822 20.12422 
1 1 1   37    2    3 o   65.119   13.239   0.3656   0.1338   0.2876   0.1890   0.4441   0.1895   57.686   18.220   70.808   16.893 -13.12164 24.84597 
1 1 1   37    2    4 o  119.677   7.9400   1.1732   0.1518   0.9706   0.2149   1.3753   0.2146  107.164   12.728  128.744   10.461 -21.58038 16.47507 
1 1 1   37    2    5 o   92.085   9.1098   0.7030   0.1330   0.7641   0.1925   0.6472   0.1841   94.605   13.007   86.679   13.666 7.925278 18.86686 
1 1 1   37    2    6 o  100.578   8.7283   0.8385   0.1397   0.8931   0.2046   0.7908   0.1912  102.135   12.742   96.050   12.696 6.085205 17.98735 
1 1 1   37    2    7 o   97.405   18.069   0.8793   0.2724   0.8803   0.3014   0.8747   0.6367   95.915   20.193   85.087   32.849 10.82738 38.55951 
1 1 1   37    3    0 o  187.835   9.0377   2.9240   0.2714   2.9240   0.2714   2.9240   0.2714  187.835   9.0377  187.835   9.0377 0.000000 0.000000 
1 1 1   37    3    1 o   62.968   12.920   0.3407   0.1264   0.3319   0.1815   0.3490   0.1760   61.440   17.526   62.938   16.999 -1.497257 24.41590 
1 1 1   37    3    2 o  100.084   8.4476   0.8228   0.1346   0.7399   0.1995   0.8922   0.1824   93.200   13.730  103.439   11.147 -10.23856 17.68540 
1 1 1   37    3    3 o  107.235   8.9007   0.9469   0.1520   0.7140   0.2210   1.1559   0.2093   90.610   15.753  117.764   11.196 -27.15419 19.32644 
1 1 1   37    3    4 o  131.341   7.4026   1.4096   0.1556   1.3756   0.2217   1.4427   0.2185  128.527   10.833  131.820   10.398 -3.292435 15.01625 
1 1 1   37    3    5 o   84.790   9.6301   0.6002   0.1289   0.7273   0.1852   0.4809   0.1795   92.193   12.852   73.581   15.658 18.61189 20.25704 
1 1 1   37    3    6 o   59.760   15.249   0.3214   0.1469   0.3768   0.1836   0.2229   0.2450   64.030   17.392   53.670   20.463 10.35943 26.85540 
1 1 1   37    4    0 o   87.482   15.631   0.7108   0.1989   0.7108   0.1989   0.7108   0.1989   87.482   15.631   87.482   15.631 0.000000 0.000000 
1 1 1   37    4    1 o   68.358   11.928   0.3973   0.1263   0.5296   0.1825   0.2758   0.1749   78.104   15.085   56.494   17.480 21.60982 23.08886 
1 1 1   37    4    2 o  124.179   7.5877   1.2598   0.1507   1.1857   0.2095   1.3392   0.2169  119.362   11.046  127.030   10.727 -7.668427 15.39774 
1 1 1   37    4    3 o   54.329   14.158   0.2578   0.1249   0.1309   0.1789   0.3784   0.1744   45.266   17.430   65.242   16.592 -19.97568 24.06435 
1 1 1   37    4    4 o   52.641   14.059   0.2429   0.1212   0.1373   0.1703   0.3510   0.1724   44.960   17.081   62.611   16.791 -17.65081 23.95140 
1 1 1   37    4    5 o   68.814   14.355   0.4181   0.1536   0.3467   0.2066   0.5063   0.2297   61.660   18.987   73.826   19.184 -12.16547 26.99096 
1 1 1   37    5    0 o   40.190   20.705   0.2222   0.1711   0.2222   0.1711   0.2222   0.1711   40.190   20.705   40.190   20.705 0.000000 0.000000 
1 1 1   37    5    1 o   43.138   14.703   0.1479   0.1221   0.1711   0.1808   0.1284   0.1656   48.282   17.746   44.256   16.836 4.026333 24.46144 
1 1 1   37    5    2 o  137.937   7.5115   1.5543   0.1659   1.7250   0.2393   1.3964   0.2302  144.281   10.389  129.422   11.177 14.85928 15.25925 
1 1 1   37    5    3 o   82.984   10.657   0.5784   0.1388   0.7081   0.1995   0.4566   0.1933   90.583   14.170   71.358   17.084 19.22489 22.19546 
1 1 1   37    5    4 o   72.041   15.281   0.4604   0.1714   0.4069   0.2368   0.5194   0.2485   66.413   20.304   74.588   20.223 -8.175255 28.65763 
1 1 1   37    6    0 o   46.391   22.067   0.2983   0.1877   0.2983   0.1877   0.2983   0.1877   46.391   22.067   46.391   22.067 0.000000 0.000000 
1 1 1   37    6    1 o   94.901   10.184   0.7507   0.1529   0.5735   0.2027   0.9843   0.2328   80.591   16.214  107.333   13.820 -26.74156 21.30420 
1 1 1   37    6    2 f   95.943   13.826   0.7910   0.2070   0.9479   0.3258   0.6848   0.2681  101.522   20.673   86.422   19.736 15.10002 28.58080 
1 1 1   37    6    3 f   44.972   20.107  -0.0521   0.2977  -0.0521   0.2977   0.0000   0.0000   44.972   20.107  ?   ?  0.000000 20.10725 
1 1 1   38    1    0 o  155.752   9.8759   2.0287   0.2449   2.0287   0.2449   2.0287   0.2449  155.752   9.8759  155.752   9.8759 0.000000 0.000000 
1 1 1   38    1    1 o  129.003   7.6226   1.3579   0.1573   1.4674   0.2319   1.2646   0.2141  133.070   10.942  123.484   10.902 9.585907 15.44617 
1 1 1   38    1    2 o   80.552   10.025   0.5403   0.1270   0.5783   0.1810   0.5034   0.1782   82.028   14.244   76.121   15.100 5.907150 20.75796 
1 1 1   38    1    3 o   96.077   8.5979   0.7600   0.1313   0.7549   0.1880   0.7648   0.1835   94.443   12.713   95.224   12.280 -0.7818756 17.67544 
1 1 1   38    1    4 o  142.034   7.4497   1.6479   0.1694   1.4442   0.2453   1.8339   0.2344  131.335   11.746  148.965   9.8453 -17.63048 15.32615 
1 1 1   38    1    5 o   71.144   11.219   0.4304   0.1240   0.5499   0.1830   0.3289   0.1687   79.141   14.935   60.557   16.761 18.58309 22.45012 
1 1 1   38    1    6 o   77.816   12.278   0.5221   0.1484   0.3649   0.2080   0.6853   0.2120   62.808   18.991   87.735   15.605 -24.92706 24.58009 
1 1 1   38    2    0 o  100.310   13.935   0.8989   0.2122   0.8989   0.2122   0.8989   0.2122  100.310   13.935  100.310   13.935 0.000000 0.000000 
1 1 1   38    2    1 o  120.743   8.7363   1.1966   0.1684   1.2461   0.2342   1.1437   0.2422  122.076   12.099  116.485   13.170 5.591515 17.88367 
1 1 1   38    2    2 o   68.810   12.132   0.4035   0.1292   0.1797   0.1753   0.6698   0.1913   48.691   17.539   88.470   13.915 -39.77898 22.38792 
1 1 1   38    2    3 f  101.253   9.2725   0.8474   0.1492   0.7593   0.2247   0.9169   0.1995   93.509   15.496  104.361   12.123 -10.85188 19.67497 
1 1 1   38    2    4 o   81.478   10.266   0.5563   0.1314   0.4483   0.1893   0.6569   0.1826   70.738   16.886   87.465   13.422 -16.72713 21.57101 
1 1 1   38    2    5 o   57.088   13.729   0.2874   0.1244   0.2520   0.1789   0.3206   0.1731   53.840   17.789   59.602   17.150 -5.761307 24.70992 
1 1 1   38    2    6 f   82.563   30.799   0.7641   0.5483   0.7641   0.5483   0.0000   0.0000   82.563   30.799  ?   ?  0.000000 30.79934 
1 1 1   38    3    0 o   44.403   20.658   0.2605   0.1637   0.2605   0.1637   0.2605   0.1637   44.403   20.658   44.403   20.658 0.000000 0.000000 
1 1 1   38    3    1 f  110.434   8.3291   1.0009   0.1467   1.1890   0.2126   0.8297   0.2028  119.460   11.205   98.947   13.072 20.51298 17.21721 
1 1 1   38    3    2 o   49.913   14.838   0.2147   0.1277   0.1782   0.1820   0.2500   0.1793   48.826   17.828   54.268   17.804 -5.441505 25.19543 
1 1 1   38    3    3 o   75.162   12.115   0.4816   0.1414   0.3569   0.2115   0.5823   0.1900   63.082   19.172   81.677   15.030 -18.59467 24.36097 
1 1 1   38    3    4 o  158.901   7.2025   2.0596   0.1839   2.1224   0.2828   2.0135   0.2421  159.329   11.114  155.886   9.7138 3.442673 14.76058 
1 1 1   38    3    5 o   82.938   30.920   0.7406   0.5524   0.7406   0.5524   0.0000   0.0000   82.938   30.920  ?   ?  0.000000 30.92000 
1 1 1   38    4    0 o  135.423   10.059   1.5546   0.2161   1.5546   0.2161   1.5546   0.2161  135.423   10.059  135.423   10.059 0.000000 0.000000 
1 1 1   38    4    1 o   65.398   11.842   0.3654   0.1199   0.2332   0.1707   0.4940   0.1683   52.571   17.379   75.392   14.420 -22.82072 22.58186 
1 1 1   38    4    2 o   59.607   14.794   0.3130   0.1410   0.5370   0.2111   0.1325   0.1895   77.404   17.397   45.973   17.874 31.43090 24.94243 
1 1 1   38    4    3 f  205.743   10.475   3.5161   0.3452   3.6151   0.4908   3.4192   0.4856  205.181   14.988  199.269   15.282 5.912750 21.40516 
1 1 1   38    5    0 o   52.558   35.147   0.6376   0.8197   0.6376   0.8197   0.6376   0.8197   52.558   35.147   52.558   35.147 0.000000 0.000000 
1 1 1   38    5    1 o  155.386   27.007   2.3597   0.6499   2.3597   0.6499   0.0000   0.0000  155.386   27.007  ?   ?  0.000000 27.00685 
1 1 1   39    1    0 o   43.275   20.462   0.2483   0.1611   0.2483   0.1611   0.2483   0.1611   43.275   20.462   43.275   20.462 0.000000 0.000000 
1 1 1   39    1    1 o   56.852   13.151   0.2800   0.1178   0.2350   0.1630   0.3291   0.1704   52.666   16.950   61.054   16.825 -8.388527 23.88265 
1 1 1   39    1    2 o  139.976   7.1698   1.5976   0.1607   1.4833   0.2257   1.7151   0.2289  133.711   10.592  144.097   9.9469 -10.38678 14.53065 
1 1 1   39    1    3 o  148.181   6.7969   1.7853   0.1619   1.7736   0.2292   1.7968   0.2286  146.474   9.7934  147.470   9.7003 -0.9961548 13.78427 
1 1 1   39    1    4 o   52.550   15.494   0.2426   0.1398   0.1693   0.2118   0.2991   0.1860   49.438   18.983   58.000   18.039 -8.561226 26.18725 
1 1 1   39    1    5 o   67.169   26.028   0.3947   0.4009   0.3947   0.4009   0.0000   0.0000   67.169   26.028  ?   ?  0.000000 26.02803 
1 1 1   39    2    0 o   53.532   22.465   0.3698   0.1942   0.3698   0.1942   0.3698   0.1942   53.532   22.465   53.532   22.465 0.000000 0.000000 
1 1 1   39    2    1 o   76.094   11.659   0.4905   0.1380   0.4124   0.1903   0.5772   0.2004   67.921   17.370   81.069   15.954 -13.14801 23.58430 
1 1 1   39    2    2 o  103.786   8.8939   0.8891   0.1469   0.9748   0.2155   0.8147   0.2008  107.269   12.750   97.814   13.103 9.454865 18.28316 
1 1 1   39    2    3 o  142.143   10.068   1.6771   0.2285   1.3513   0.3149   2.0393   0.3320  124.428   16.128  154.928   13.471 -30.50012 21.01392 
1 1 1   39    2    4 o   75.942   28.637   0.5571   0.4765   0.5571   0.4765   0.0000   0.0000   75.942   28.637  ?   ?  0.000000 28.63669 
1 1 1   39    3    0 o  155.936   29.733   2.7514   0.6664   2.7514   0.6664   2.7514   0.6664  155.936   29.733  155.936   29.733 0.000000 0.000000 
1 1 1   39    3    1 o   96.460   23.416   0.8857   0.3593   1.1786   0.5366   0.6475   0.4838  106.644   30.032   81.589   29.162 25.05531 41.86066 
1 1 1   39    3    2 o  106.326   30.869   1.2010   0.5586   1.2010   0.5586   0.0000   0.0000  106.326   30.869  ?   ?  0.000000 30.86941 
1 1 1   40    1    0 o   72.818   32.366   0.8262   0.4006   0.8262   0.4006   0.8262   0.4006   72.818   32.366   72.818   32.366 0.000000 0.000000 
1 1 1   40    1    1 o   80.510   22.261   0.6094   0.2977   0.9032   0.4419   0.3653   0.4028   95.117   27.410   67.557   26.114 27.56023 37.85827 
1 1 1   40    1    2 o  152.932   22.988   2.1821   0.5475   2.3474   0.6377   1.7188   1.0677  155.341   26.495  113.155   42.818 42.18626 50.35246 
#END OF REFLECTIONS
