data_r5g3qsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2017-05-31 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5g3q 
_cell.length_a      39.2380 
_cell.length_b      70.3240 
_cell.length_c      82.2550 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.92819 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.613 
_diffrn_reflns.pdbx_d_res_low    53.452 
_diffrn_reflns.limit_h_max       24 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       43 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       50 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            30062 
_diffrn_reflns.pdbx_number_obs   29953 
# 
_entry.id   5g3q 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5g3q 
_symmetry.space_group_name_H-M   "P 21 21 21" 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"           
2 "-X+1/2,  -Y,  Z+1/2" 
3 "X+1/2,  -Y+1/2,  -Z" 
4 "-X,  Y+1/2,  -Z+1/2" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 0  0  4  o 209.150 2.3295 437.629 9.7415  437.629 9.7415  437.629 9.7415  209.150 2.3295 209.150 2.3295 -0.000000      0.000000  
1 1 1 0  0  6  o 96.453  1.1252 93.071  2.1700  93.071  2.1700  93.071  2.1700  96.453  1.1252 96.453  1.1252 0.000000       0.000000  
1 1 1 0  0  8  o 586.673 6.5001 3444.13 76.247  3444.13 76.247  3444.13 76.247  586.673 6.5001 586.673 6.5001 -0.000000      0.000000  
1 1 1 0  0  10 o 217.060 2.4397 471.354 10.588  471.354 10.588  471.354 10.588  217.060 2.4397 217.060 2.4397 0.000000       0.000000  
1 1 1 0  0  12 o 129.914 1.5277 168.853 3.9681  168.853 3.9681  168.853 3.9681  129.914 1.5277 129.914 1.5277 0.000000       0.000000  
1 1 1 0  0  14 o 37.698  0.8991 14.236  0.6770  14.236  0.6770  14.236  0.6770  37.698  0.8991 37.698  0.8991 0.000000       0.000000  
1 1 1 0  0  16 o 245.323 2.7751 602.118 13.612  602.118 13.612  602.118 13.612  245.323 2.7751 245.323 2.7751 -0.000000      0.000000  
1 1 1 0  0  20 o 724.641 8.0408 5256.88 116.502 5256.88 116.502 5256.88 116.502 724.641 8.0408 724.641 8.0408 -0.000000      0.000000  
1 1 1 0  0  22 o 288.860 3.2675 834.853 18.872  834.853 18.872  834.853 18.872  288.860 3.2675 288.860 3.2675 -0.000000      0.000000  
1 1 1 0  0  24 o 449.294 5.0187 2020.68 45.085  2020.68 45.085  2020.68 45.085  449.294 5.0187 449.294 5.0187 -0.000000      0.000000  
1 1 1 0  0  26 o 111.660 1.5011 124.757 3.3509  124.757 3.3509  124.757 3.3509  111.660 1.5011 111.660 1.5011 -0.000000      0.000000  
1 1 1 0  0  28 o 324.973 3.6775 1057.34 23.895  1057.34 23.895  1057.34 23.895  324.973 3.6775 324.973 3.6775 -0.000000      0.000000  
1 1 1 0  0  30 o 6.8268  3.9861 0.5721  0.8882  0.5721  0.8882  0.5721  0.8882  6.8268  3.9861 6.8268  3.9861 -0.000000      0.000000  
1 1 1 0  0  32 o 136.023 1.7512 185.198 4.7624  185.198 4.7624  185.198 4.7624  136.023 1.7512 136.023 1.7512 0.000000       0.000000  
1 1 1 0  0  34 o 138.404 1.7957 191.773 4.9686  191.773 4.9686  191.773 4.9686  138.404 1.7957 138.404 1.7957 -0.000000      0.000000  
1 1 1 0  0  36 o 8.8823  4.6569 1.1592  1.0785  1.1592  1.0785  1.1592  1.0785  8.8823  4.6569 8.8823  4.6569 0.000000       0.000000  
1 1 1 0  0  38 o 109.869 1.6368 120.901 3.5949  120.901 3.5949  120.901 3.5949  109.869 1.6368 109.869 1.6368 0.000000       0.000000  
1 1 1 0  0  40 o 23.066  2.6879 5.5534  1.2114  5.5534  1.2114  5.5534  1.2114  23.066  2.6879 23.066  2.6879 -0.000000      0.000000  
1 1 1 0  0  42 o 6.1750  3.9826 0.0866  1.1033  0.0866  1.1033  0.0866  1.1033  6.1750  3.9826 6.1750  3.9826 -0.000000      0.000000  
1 1 1 0  0  44 o 26.583  2.2851 7.2911  1.1977  7.2911  1.1977  7.2911  1.1977  26.583  2.2851 26.583  2.2851 -0.000000      0.000000  
1 1 1 0  0  46 o 11.093  4.8154 1.8492  1.0964  1.8492  1.0964  1.8492  1.0964  11.093  4.8154 11.093  4.8154 0.000000       0.000000  
1 1 1 0  0  48 o 20.041  3.0685 4.3776  1.1674  4.3776  1.1674  4.3776  1.1674  20.041  3.0685 20.041  3.0685 -0.000000      0.000000  
1 1 1 0  0  50 o 18.581  3.6478 4.0910  1.2088  4.0910  1.2088  4.0910  1.2088  18.581  3.6478 18.581  3.6478 -0.000000      0.000000  
1 1 1 0  1  2  o 385.818 3.4871 1489.49 26.903  1489.49 26.903  1489.49 26.903  385.818 3.4871 385.818 3.4871 0.000000       0.000000  
1 1 1 0  1  3  o 28.039  0.3135 7.8647  0.1758  7.8647  0.1758  7.8647  0.1758  28.039  0.3135 28.039  0.3135 0.000000       0.000000  
1 1 1 0  1  4  o 145.694 1.1568 212.315 3.3703  212.315 3.3703  212.315 3.3703  145.694 1.1568 145.694 1.1568 -0.000000      0.000000  
1 1 1 0  1  5  o 185.970 1.4706 345.928 5.4690  345.928 5.4690  345.928 5.4690  185.970 1.4706 185.970 1.4706 -0.000000      0.000000  
1 1 1 0  1  6  o 265.112 2.0863 703.024 11.060  703.024 11.060  703.024 11.060  265.112 2.0863 265.112 2.0863 0.000000       0.000000  
1 1 1 0  1  7  o 675.095 10.586 4568.46 142.856 4568.46 142.856 4568.46 142.856 675.095 10.586 675.095 10.586 -0.000000      0.000000  
1 1 1 0  1  8  o 452.000 3.5424 2043.78 32.019  2043.78 32.019  2043.78 32.019  452.000 3.5424 452.000 3.5424 -0.000000      0.000000  
1 1 1 0  1  9  o 130.196 1.0629 169.548 2.7674  169.548 2.7674  169.548 2.7674  130.196 1.0629 130.196 1.0629 0.000000       0.000000  
1 1 1 0  1  10 o 60.581  0.5983 36.711  0.7248  36.711  0.7248  36.711  0.7248  60.581  0.5983 60.581  0.5983 -0.000000      0.000000  
1 1 1 0  1  11 o 28.867  0.5646 8.3425  0.3257  8.3425  0.3257  8.3425  0.3257  28.867  0.5646 28.867  0.5646 0.000000       0.000000  
1 1 1 0  1  12 o 689.168 5.4009 4755.60 74.432  4755.60 74.432  4755.60 74.432  689.168 5.4009 689.168 5.4009 0.000000       0.000000  
1 1 1 0  1  13 o 41.475  0.5979 17.213  0.4958  17.213  0.4958  17.213  0.4958  41.475  0.5979 41.475  0.5979 0.000000       0.000000  
1 1 1 0  1  14 f 323.604 2.5577 1047.69 16.551  1047.69 16.551  1047.69 16.551  323.604 2.5577 323.604 2.5577 0.000000       0.000000  
1 1 1 0  1  15 o 312.966 2.4768 979.868 15.501  979.868 15.501  979.868 15.501  312.966 2.4768 312.966 2.4768 0.000000       0.000000  
1 1 1 0  1  16 o 492.169 3.8668 2423.57 38.057  2423.57 38.057  2423.57 38.057  492.169 3.8668 492.169 3.8668 -0.000000      0.000000  
1 1 1 0  1  17 o 352.099 2.7829 1240.14 19.594  1240.14 19.594  1240.14 19.594  352.099 2.7829 352.099 2.7829 -0.000000      0.000000  
1 1 1 0  1  19 o 536.078 5.9686 2876.90 63.975  2876.90 63.975  2876.90 63.975  536.078 5.9686 536.078 5.9686 0.000000       0.000000  
1 1 1 0  1  20 o 282.036 2.2520 795.687 12.701  795.687 12.701  795.687 12.701  282.036 2.2520 282.036 2.2520 -0.000000      0.000000  
1 1 1 0  1  21 o 36.301  0.9883 13.207  0.7163  13.207  0.7163  13.207  0.7163  36.301  0.9883 36.301  0.9883 -0.000000      0.000000  
1 1 1 0  1  22 o 237.389 1.9217 563.710 9.1223  563.710 9.1223  563.710 9.1223  237.389 1.9217 237.389 1.9217 -0.000000      0.000000  
1 1 1 0  1  23 o 43.175  0.9908 18.671  0.8545  18.671  0.8545  18.671  0.8545  43.175  0.9908 43.175  0.9908 0.000000       0.000000  
1 1 1 0  1  24 o 484.939 3.8248 2353.82 37.090  2353.82 37.090  2353.82 37.090  484.939 3.8248 484.939 3.8248 0.000000       0.000000  
1 1 1 0  1  25 o 187.020 1.5600 349.884 5.8341  349.884 5.8341  349.884 5.8341  187.020 1.5600 187.020 1.5600 0.000000       0.000000  
1 1 1 0  1  26 o 115.207 1.0831 132.772 2.4952  132.772 2.4952  132.772 2.4952  115.207 1.0831 115.207 1.0831 0.000000       0.000000  
1 1 1 0  1  27 o 52.235  0.9296 27.313  0.9705  27.313  0.9705  27.313  0.9705  52.235  0.9296 52.235  0.9296 0.000000       0.000000  
1 1 1 0  1  28 o 158.526 1.3673 251.418 4.3344  251.418 4.3344  251.418 4.3344  158.526 1.3673 158.526 1.3673 -0.000000      0.000000  
1 1 1 0  1  29 o 56.254  0.9321 31.675  1.0480  31.675  1.0480  31.675  1.0480  56.254  0.9321 56.254  0.9321 -0.000000      0.000000  
1 1 1 0  1  30 f 47.709  0.9574 22.793  0.9127  22.793  0.9127  22.793  0.9127  47.709  0.9574 47.709  0.9574 -0.000000      0.000000  
1 1 1 0  1  31 o 154.206 1.3525 237.961 4.1705  237.961 4.1705  237.961 4.1705  154.206 1.3525 154.206 1.3525 -0.000000      0.000000  
1 1 1 0  1  32 o 31.606  1.2434 10.040  0.7833  10.040  0.7833  10.040  0.7833  31.606  1.2434 31.606  1.2434 0.000000       0.000000  
1 1 1 0  1  33 o 36.882  1.1412 13.647  0.8400  13.647  0.8400  13.647  0.8400  36.882  1.1412 36.882  1.1412 -0.000000      0.000000  
1 1 1 0  1  34 f 38.588  1.1485 14.938  0.8847  14.938  0.8847  14.938  0.8847  38.588  1.1485 38.588  1.1485 -0.000000      0.000000  
1 1 1 0  1  36 o 4.7071  3.1409 -0.1864 0.7740  -0.1864 0.7740  -0.1864 0.7740  4.7071  3.1409 4.7071  3.1409 0.000000       0.000000  
1 1 1 0  1  37 o 113.027 1.1516 127.890 2.6026  127.890 2.6026  127.890 2.6026  113.027 1.1516 113.027 1.1516 0.000000       0.000000  
1 1 1 0  1  38 o 136.476 1.2915 186.517 3.5244  186.517 3.5244  186.517 3.5244  136.476 1.2915 136.476 1.2915 -0.000000      0.000000  
1 1 1 0  1  39 o 29.612  1.5471 8.8575  0.9109  8.8575  0.9109  8.8575  0.9109  29.612  1.5471 29.612  1.5471 0.000000       0.000000  
1 1 1 0  1  40 o 14.673  3.1642 2.4466  0.8141  2.4466  0.8141  2.4466  0.8141  14.673  3.1642 14.673  3.1642 0.000000       0.000000  
1 1 1 0  1  41 o 26.604  1.6394 7.1847  0.8654  7.1847  0.8654  7.1847  0.8654  26.604  1.6394 26.604  1.6394 -0.000000      0.000000  
1 1 1 0  1  42 o 6.1966  3.6668 0.4718  0.7681  0.4718  0.7681  0.4718  0.7681  6.1966  3.6668 6.1966  3.6668 0.000000       0.000000  
1 1 1 0  1  43 o 37.096  1.2872 13.866  0.9525  13.866  0.9525  13.866  0.9525  37.096  1.2872 37.096  1.2872 0.000000       0.000000  
1 1 1 0  1  44 o 21.603  1.9160 4.8405  0.8155  4.8405  0.8155  4.8405  0.8155  21.603  1.9160 21.603  1.9160 0.000000       0.000000  
1 1 1 0  1  45 o 9.2619  4.0145 1.2935  0.7623  1.2935  0.7623  1.2935  0.7623  9.2619  4.0145 9.2619  4.0145 -0.000000      0.000000  
1 1 1 0  1  46 o 62.967  1.0871 39.961  1.3682  39.961  1.3682  39.961  1.3682  62.967  1.0871 62.967  1.0871 -0.000000      0.000000  
1 1 1 0  1  47 o 6.3944  3.6845 0.6332  0.7434  0.6332  0.7434  0.6332  0.7434  6.3944  3.6845 6.3944  3.6845 0.000000       0.000000  
1 1 1 0  1  48 o 6.6158  3.7728 0.7189  0.7704  0.7189  0.7704  0.7189  0.7704  6.6158  3.7728 6.6158  3.7728 -0.000000      0.000000  
1 1 1 0  1  50 o 29.678  1.5899 9.2154  0.9380  9.2154  0.9380  9.2154  0.9380  29.678  1.5899 29.678  1.5899 -0.000000      0.000000  
1 1 1 0  2  1  o 217.518 1.9744 473.314 8.5879  473.314 8.5879  473.314 8.5879  217.518 1.9744 217.518 1.9744 0.000000       0.000000  
1 1 1 0  2  2  o 257.329 2.0208 662.383 10.399  662.383 10.399  662.383 10.399  257.329 2.0208 257.329 2.0208 0.000000       0.000000  
1 1 1 0  2  3  o 513.083 5.6850 2635.70 58.322  2635.70 58.322  2635.70 58.322  513.083 5.6850 513.083 5.6850 -0.000000      0.000000  
1 1 1 0  2  4  o 17.843  0.3727 3.1880  0.1329  3.1880  0.1329  3.1880  0.1329  17.843  0.3727 17.843  0.3727 -0.000000      0.000000  
1 1 1 0  2  5  o 15.804  0.4472 2.5037  0.1411  2.5037  0.1411  2.5037  0.1411  15.804  0.4472 15.804  0.4472 -0.000000      0.000000  
1 1 1 0  2  7  o 166.968 1.3328 278.842 4.4500  278.842 4.4500  278.842 4.4500  166.968 1.3328 166.968 1.3328 0.000000       0.000000  
1 1 1 0  2  8  o 117.498 0.9651 138.087 2.2677  138.087 2.2677  138.087 2.2677  117.498 0.9651 117.498 0.9651 0.000000       0.000000  
1 1 1 0  2  9  o 188.561 1.5049 355.635 5.6745  355.635 5.6745  355.635 5.6745  188.561 1.5049 188.561 1.5049 -0.000000      0.000000  
1 1 1 0  2  10 o 58.891  0.5932 34.692  0.6986  34.692  0.6986  34.692  0.6986  58.891  0.5932 58.891  0.5932 0.000000       0.000000  
1 1 1 0  2  11 o 353.984 2.7850 1253.55 19.714  1253.55 19.714  1253.55 19.714  353.984 2.7850 353.984 2.7850 0.000000       0.000000  
1 1 1 0  2  12 o 50.128  0.5913 25.139  0.5927  25.139  0.5927  25.139  0.5927  50.128  0.5913 50.128  0.5913 0.000000       0.000000  
1 1 1 0  2  13 o 360.429 2.8402 1299.82 20.471  1299.82 20.471  1299.82 20.471  360.429 2.8402 360.429 2.8402 0.000000       0.000000  
1 1 1 0  2  14 o 363.899 2.8683 1324.93 20.872  1324.93 20.872  1324.93 20.872  363.899 2.8683 363.899 2.8683 0.000000       0.000000  
1 1 1 0  2  15 o 240.784 1.9228 579.947 9.2582  579.947 9.2582  579.947 9.2582  240.784 1.9228 240.784 1.9228 -0.000000      0.000000  
1 1 1 0  2  16 o 437.728 3.4439 1916.90 30.146  1916.90 30.146  1916.90 30.146  437.728 3.4439 437.728 3.4439 -0.000000      0.000000  
1 1 1 0  2  17 f 301.988 2.3985 912.232 14.484  912.232 14.484  912.232 14.484  301.988 2.3985 301.988 2.3985 -0.000000      0.000000  
1 1 1 0  2  19 o 287.172 3.2407 825.166 18.607  825.166 18.607  825.166 18.607  287.172 3.2407 287.172 3.2407 0.000000       0.000000  
1 1 1 0  2  20 o 220.090 1.7846 484.529 7.8544  484.529 7.8544  484.529 7.8544  220.090 1.7846 220.090 1.7846 -0.000000      0.000000  
1 1 1 0  2  21 o 413.867 3.2684 1713.68 27.050  1713.68 27.050  1713.68 27.050  413.867 3.2684 413.867 3.2684 0.000000       0.000000  
1 1 1 0  2  22 o 107.724 1.0263 116.080 2.2107  116.080 2.2107  116.080 2.2107  107.724 1.0263 107.724 1.0263 -0.000000      0.000000  
1 1 1 0  2  23 o 296.913 2.3745 881.924 14.098  881.924 14.098  881.924 14.098  296.913 2.3745 296.913 2.3745 -0.000000      0.000000  
1 1 1 0  2  24 o 285.999 2.2941 818.333 13.120  818.333 13.120  818.333 13.120  285.999 2.2941 285.999 2.2941 0.000000       0.000000  
1 1 1 0  2  25 o 198.617 1.6438 394.629 6.5288  394.629 6.5288  394.629 6.5288  198.617 1.6438 198.617 1.6438 -0.000000      0.000000  
1 1 1 0  2  26 o 49.418  0.9433 24.450  0.9315  24.450  0.9315  24.450  0.9315  49.418  0.9433 49.418  0.9433 -0.000000      0.000000  
1 1 1 0  2  27 f 194.975 1.6220 380.321 6.3238  380.321 6.3238  380.321 6.3238  194.975 1.6220 194.975 1.6220 -0.000000      0.000000  
1 1 1 0  2  28 o 24.687  1.4420 6.1581  0.7069  6.1581  0.7069  6.1581  0.7069  24.687  1.4420 24.687  1.4420 0.000000       0.000000  
1 1 1 0  2  29 o 137.592 1.2369 189.408 3.4032  189.408 3.4032  189.408 3.4032  137.592 1.2369 137.592 1.2369 0.000000       0.000000  
1 1 1 0  2  30 o 18.530  1.8443 3.5369  0.6712  3.5369  0.6712  3.5369  0.6712  18.530  1.8443 18.530  1.8443 0.000000       0.000000  
1 1 1 0  2  31 o 76.320  0.9436 58.288  1.4398  58.288  1.4398  58.288  1.4398  76.320  0.9436 76.320  0.9436 0.000000       0.000000  
1 1 1 0  2  32 o 78.881  0.9637 62.267  1.5199  62.267  1.5199  62.267  1.5199  78.881  0.9637 78.881  0.9637 -0.000000      0.000000  
1 1 1 0  2  33 o 22.603  1.6526 5.1946  0.7391  5.1946  0.7391  5.1946  0.7391  22.603  1.6526 22.603  1.6526 0.000000       0.000000  
1 1 1 0  2  34 o 27.099  1.6625 7.4339  0.8940  7.4339  0.8940  7.4339  0.8940  27.099  1.6625 27.099  1.6625 0.000000       0.000000  
1 1 1 0  2  36 o 154.870 1.3923 240.119 4.3116  240.119 4.3116  240.119 4.3116  154.870 1.3923 154.870 1.3923 -0.000000      0.000000  
1 1 1 0  2  37 o 5.0573  3.2918 -0.0112 0.7781  -0.0112 0.7781  -0.0112 0.7781  5.0573  3.2918 5.0573  3.2918 0.000000       0.000000  
1 1 1 0  2  38 o 58.278  1.0599 34.023  1.2345  34.023  1.2345  34.023  1.2345  58.278  1.0599 58.278  1.0599 -0.000000      0.000000  
1 1 1 0  2  39 o 63.551  1.0545 40.459  1.3395  40.459  1.3395  40.459  1.3395  63.551  1.0545 63.551  1.0545 0.000000       0.000000  
1 1 1 0  2  40 o 7.8854  4.0213 0.9328  0.7900  0.9328  0.7900  0.9328  0.7900  7.8854  4.0213 7.8854  4.0213 -0.000000      0.000000  
1 1 1 0  2  41 o 16.475  2.6550 2.9011  0.8183  2.9011  0.8183  2.9011  0.8183  16.475  2.6550 16.475  2.6550 0.000000       0.000000  
1 1 1 0  2  42 o 11.918  3.7583 1.8156  0.7848  1.8156  0.7848  1.8156  0.7848  11.918  3.7583 11.918  3.7583 -0.000000      0.000000  
1 1 1 0  2  43 o 32.299  1.4029 10.543  0.9026  10.543  0.9026  10.543  0.9026  32.299  1.4029 32.299  1.4029 -0.000000      0.000000  
1 1 1 0  2  44 o 21.316  1.9377 4.7199  0.8132  4.7199  0.8132  4.7199  0.8132  21.316  1.9377 21.316  1.9377 0.000000       0.000000  
1 1 1 0  2  45 o 36.713  1.3121 13.637  0.9607  13.637  0.9607  13.637  0.9607  36.713  1.3121 36.713  1.3121 0.000000       0.000000  
1 1 1 0  2  46 o 6.4769  3.7450 0.6227  0.7718  0.6227  0.7718  0.6227  0.7718  6.4769  3.7450 6.4769  3.7450 0.000000       0.000000  
1 1 1 0  2  47 o 16.231  2.6137 2.9158  0.7938  2.9158  0.7938  2.9158  0.7938  16.231  2.6137 16.231  2.6137 -0.000000      0.000000  
1 1 1 0  2  48 o 20.963  1.9695 4.6686  0.8122  4.6686  0.8122  4.6686  0.8122  20.963  1.9695 20.963  1.9695 0.000000       0.000000  
1 1 1 0  2  50 o 5.5659  3.6247 0.3109  0.9448  0.3109  0.9448  0.3109  0.9448  5.5659  3.6247 5.5659  3.6247 0.000000       0.000000  
1 1 1 0  3  1  o 323.100 2.5363 1044.31 16.387  1044.31 16.387  1044.31 16.387  323.100 2.5363 323.100 2.5363 -0.000000      0.000000  
1 1 1 0  3  3  o 320.030 2.5099 1024.52 16.063  1024.52 16.063  1024.52 16.063  320.030 2.5099 320.030 2.5099 0.000000       0.000000  
1 1 1 0  3  4  o 29.632  0.4488 8.7868  0.2659  8.7868  0.2659  8.7868  0.2659  29.632  0.4488 29.632  0.4488 0.000000       0.000000  
1 1 1 0  3  5  o 33.564  0.5823 11.276  0.3906  11.276  0.3906  11.276  0.3906  33.564  0.5823 33.564  0.5823 -0.000000      0.000000  
1 1 1 0  3  6  o 629.419 6.9713 3966.03 87.733  3966.03 87.733  3966.03 87.733  629.419 6.9713 629.419 6.9713 0.000000       0.000000  
1 1 1 0  3  8  o 223.480 1.7715 499.549 7.9168  499.549 7.9168  499.549 7.9168  223.480 1.7715 223.480 1.7715 -0.000000      0.000000  
1 1 1 0  3  9  o 424.474 3.3315 1802.46 28.279  1802.46 28.279  1802.46 28.279  424.474 3.3315 424.474 3.3315 -0.000000      0.000000  
1 1 1 0  3  10 o 389.188 3.0582 1515.27 23.801  1515.27 23.801  1515.27 23.801  389.188 3.0582 389.188 3.0582 0.000000       0.000000  
1 1 1 0  3  11 o 82.576  0.8624 68.212  1.4240  68.212  1.4240  68.212  1.4240  82.576  0.8624 82.576  0.8624 -0.000000      0.000000  
1 1 1 0  3  12 o 78.616  0.7318 61.823  1.1505  61.823  1.1505  61.823  1.1505  78.616  0.7318 78.616  0.7318 -0.000000      0.000000  
1 1 1 0  3  13 o 145.040 1.1963 210.424 3.4697  210.424 3.4697  210.424 3.4697  145.040 1.1963 145.040 1.1963 -0.000000      0.000000  
1 1 1 0  3  14 o 42.693  0.6290 18.239  0.5368  18.239  0.5368  18.239  0.5368  42.693  0.6290 42.693  0.6290 -0.000000      0.000000  
1 1 1 0  3  15 o 147.721 1.2269 218.271 3.6244  218.271 3.6244  218.271 3.6244  147.721 1.2269 147.721 1.2269 0.000000       0.000000  
1 1 1 0  3  16 o 85.392  0.8194 72.939  1.3991  72.939  1.3991  72.939  1.3991  85.392  0.8194 85.392  0.8194 -0.000000      0.000000  
1 1 1 0  3  17 o 400.373 3.6452 1603.77 29.184  1603.77 29.184  1603.77 29.184  400.373 3.6452 400.373 3.6452 0.000000       0.000000  
1 1 1 0  3  19 o 536.940 5.9713 2886.22 64.106  2886.22 64.106  2886.22 64.106  536.940 5.9713 536.940 5.9713 -0.000000      0.000000  
1 1 1 0  3  20 o 370.839 2.9344 1375.76 21.761  1375.76 21.761  1375.76 21.761  370.839 2.9344 370.839 2.9344 0.000000       0.000000  
1 1 1 0  3  21 o 430.150 3.3944 1851.23 29.198  1851.23 29.198  1851.23 29.198  430.150 3.3944 430.150 3.3944 -0.000000      0.000000  
1 1 1 0  3  22 o 87.697  0.9295 76.935  1.6299  76.935  1.6299  76.935  1.6299  87.697  0.9295 87.697  0.9295 -0.000000      0.000000  
1 1 1 0  3  23 o 314.297 2.5085 988.254 15.766  988.254 15.766  988.254 15.766  314.297 2.5085 314.297 2.5085 0.000000       0.000000  
1 1 1 0  3  24 f 68.437  0.9076 46.863  1.2418  46.863  1.2418  46.863  1.2418  68.437  0.9076 68.437  0.9076 -0.000000      0.000000  
1 1 1 0  3  25 f 258.929 2.0912 670.743 10.828  670.743 10.828  670.743 10.828  258.929 2.0912 258.929 2.0912 0.000000       0.000000  
1 1 1 0  3  26 o 134.636 1.2053 181.331 3.2450  181.331 3.2450  181.331 3.2450  134.636 1.2053 134.636 1.2053 0.000000       0.000000  
1 1 1 0  3  27 o 31.647  1.2079 10.060  0.7621  10.060  0.7621  10.060  0.7621  31.647  1.2079 31.647  1.2079 0.000000       0.000000  
1 1 1 0  3  28 o 212.792 1.7554 453.078 7.4696  453.078 7.4696  453.078 7.4696  212.792 1.7554 212.792 1.7554 0.000000       0.000000  
1 1 1 0  3  29 o 160.986 1.3935 259.308 4.4860  259.308 4.4860  259.308 4.4860  160.986 1.3935 160.986 1.3935 0.000000       0.000000  
1 1 1 0  3  30 o 160.342 1.3935 257.250 4.4679  257.250 4.4679  257.250 4.4679  160.342 1.3935 160.342 1.3935 -0.000000      0.000000  
1 1 1 0  3  31 o 55.882  0.9526 31.263  1.0640  31.263  1.0640  31.263  1.0640  55.882  0.9526 55.882  0.9526 -0.000000      0.000000  
1 1 1 0  3  32 o 64.171  0.9468 41.217  1.2145  41.217  1.2145  41.217  1.2145  64.171  0.9468 64.171  0.9468 -0.000000      0.000000  
1 1 1 0  3  33 o 66.747  0.9547 44.591  1.2739  44.591  1.2739  44.591  1.2739  66.747  0.9547 66.747  0.9547 -0.000000      0.000000  
1 1 1 0  3  34 o 131.631 1.4348 173.471 3.7764  173.471 3.7764  173.471 3.7764  131.631 1.4348 131.631 1.4348 -0.000000      0.000000  
1 1 1 0  3  36 o 54.370  1.2410 29.628  1.3478  29.628  1.3478  29.628  1.3478  54.370  1.2410 54.370  1.2410 -0.000000      0.000000  
1 1 1 0  3  37 o 27.386  1.6202 7.5900  0.8810  7.5900  0.8810  7.5900  0.8810  27.386  1.6202 27.386  1.6202 -0.000000      0.000000  
1 1 1 0  3  38 o 6.3230  3.7289 0.4805  0.7898  0.4805  0.7898  0.4805  0.7898  6.3230  3.7289 6.3230  3.7289 0.000000       0.000000  
1 1 1 0  3  39 o 33.134  1.3937 11.055  0.9200  11.055  0.9200  11.055  0.9200  33.134  1.3937 33.134  1.3937 -0.000000      0.000000  
1 1 1 0  3  40 o 48.480  1.1368 23.573  1.1009  23.573  1.1009  23.573  1.1009  48.480  1.1368 48.480  1.1368 0.000000       0.000000  
1 1 1 0  3  41 o 22.949  1.8481 5.3943  0.8375  5.3943  0.8375  5.3943  0.8375  22.949  1.8481 22.949  1.8481 0.000000       0.000000  
1 1 1 0  3  42 o 25.018  1.6807 6.3779  0.8332  6.3779  0.8332  6.3779  0.8332  25.018  1.6807 25.018  1.6807 -0.000000      0.000000  
1 1 1 0  3  43 o 6.7810  3.7875 0.6683  0.7569  0.6683  0.7569  0.6683  0.7569  6.7810  3.7875 6.7810  3.7875 -0.000000      0.000000  
1 1 1 0  3  44 o 6.0477  3.5895 0.4698  0.7397  0.4698  0.7397  0.4698  0.7397  6.0477  3.5895 6.0477  3.5895 -0.000000      0.000000  
1 1 1 0  3  45 o 47.443  1.1560 22.689  1.0954  22.689  1.0954  22.689  1.0954  47.443  1.1560 47.443  1.1560 -0.000000      0.000000  
1 1 1 0  3  46 o 9.0919  3.9849 1.2757  0.7504  1.2757  0.7504  1.2757  0.7504  9.0919  3.9849 9.0919  3.9849 0.000000       0.000000  
1 1 1 0  3  47 o 7.8553  3.9557 1.0256  0.7590  1.0256  0.7590  1.0256  0.7590  7.8553  3.9557 7.8553  3.9557 0.000000       0.000000  
1 1 1 0  3  48 o 9.3152  4.0775 1.3941  0.7857  1.3941  0.7857  1.3941  0.7857  9.3152  4.0775 9.3152  4.0775 -0.000000      0.000000  
1 1 1 0  3  50 o 15.345  3.6071 3.0637  0.9608  3.0637  0.9608  3.0637  0.9608  15.345  3.6071 15.345  3.6071 0.000000       0.000000  
1 1 1 0  4  1  o 14.514  0.4821 2.1135  0.1396  2.1135  0.1396  2.1135  0.1396  14.514  0.4821 14.514  0.4821 0.000000       0.000000  
1 1 1 0  4  2  o 348.374 2.7330 1214.06 19.040  1214.06 19.040  1214.06 19.040  348.374 2.7330 348.374 2.7330 -0.000000      0.000000  
1 1 1 0  4  4  o 358.345 3.2489 1284.66 23.281  1284.66 23.281  1284.66 23.281  358.345 3.2489 358.345 3.2489 -0.000000      0.000000  
1 1 1 0  4  5  o 666.607 10.452 4454.33 139.276 4454.33 139.276 4454.33 139.276 666.607 10.452 666.607 10.452 -0.000000      0.000000  
1 1 1 0  4  6  o 494.535 4.4789 2446.95 44.291  2446.95 44.291  2446.95 44.291  494.535 4.4789 494.535 4.4789 0.000000       0.000000  
1 1 1 0  4  7  o 166.731 1.3381 278.052 4.4614  278.052 4.4614  278.052 4.4614  166.731 1.3381 166.731 1.3381 -0.000000      0.000000  
1 1 1 0  4  8  o 493.966 3.8754 2441.05 38.281  2441.05 38.281  2441.05 38.281  493.966 3.8754 493.966 3.8754 0.000000       0.000000  
1 1 1 0  4  9  o 329.178 2.5907 1083.92 17.054  1083.92 17.054  1083.92 17.054  329.178 2.5907 329.178 2.5907 -0.000000      0.000000  
1 1 1 0  4  10 o 272.100 2.1512 740.612 11.705  740.612 11.705  740.612 11.705  272.100 2.1512 272.100 2.1512 0.000000       0.000000  
1 1 1 0  4  11 o 363.721 2.8626 1323.57 20.821  1323.57 20.821  1323.57 20.821  363.721 2.8626 363.721 2.8626 -0.000000      0.000000  
1 1 1 0  4  12 o 218.223 1.7438 476.371 7.6095  476.371 7.6095  476.371 7.6095  218.223 1.7438 218.223 1.7438 0.000000       0.000000  
1 1 1 0  4  13 o 357.666 2.8205 1279.95 20.173  1279.95 20.173  1279.95 20.173  357.666 2.8205 357.666 2.8205 -0.000000      0.000000  
1 1 1 0  4  14 o 49.535  0.6411 24.550  0.6349  24.550  0.6349  24.550  0.6349  49.535  0.6411 49.535  0.6411 -0.000000      0.000000  
1 1 1 0  4  15 o 49.234  0.9269 24.266  0.9120  24.266  0.9120  24.266  0.9120  49.234  0.9269 49.234  0.9269 0.000000       0.000000  
1 1 1 0  4  16 o 493.338 3.8779 2434.96 38.257  2434.96 38.257  2434.96 38.257  493.338 3.8779 493.338 3.8779 -0.000000      0.000000  
1 1 1 0  4  17 o 332.926 3.7275 1109.10 24.812  1109.10 24.812  1109.10 24.812  332.926 3.7275 332.926 3.7275 0.000000       0.000000  
1 1 1 0  4  18 f 388.562 6.1588 1512.06 47.834  1512.06 47.834  1512.06 47.834  388.562 6.1588 388.562 6.1588 0.000000       0.000000  
1 1 1 0  4  19 o 194.910 1.8408 380.026 7.1744  380.026 7.1744  380.026 7.1744  194.910 1.8408 194.910 1.8408 -0.000000      0.000000  
1 1 1 0  4  20 o 292.380 2.3322 855.142 13.636  855.142 13.636  855.142 13.636  292.380 2.3322 292.380 2.3322 0.000000       0.000000  
1 1 1 0  4  21 o 123.487 1.1088 152.532 2.7379  152.532 2.7379  152.532 2.7379  123.487 1.1088 123.487 1.1088 -0.000000      0.000000  
1 1 1 0  4  22 o 57.720  0.8816 33.340  1.0172  33.340  1.0172  33.340  1.0172  57.720  0.8816 57.720  0.8816 -0.000000      0.000000  
1 1 1 0  4  23 o 308.812 2.4657 954.069 15.226  954.069 15.226  954.069 15.226  308.812 2.4657 308.812 2.4657 -0.000000      0.000000  
1 1 1 0  4  24 o 49.545  0.9433 24.575  0.9339  24.575  0.9339  24.575  0.9339  49.545  0.9433 49.545  0.9433 0.000000       0.000000  
1 1 1 0  4  25 o 264.700 2.1349 700.988 11.300  700.988 11.300  700.988 11.300  264.700 2.1349 264.700 2.1349 -0.000000      0.000000  
1 1 1 0  4  26 o 34.864  1.1219 12.194  0.7805  12.194  0.7805  12.194  0.7805  34.864  1.1219 34.864  1.1219 -0.000000      0.000000  
1 1 1 0  4  27 o 162.521 1.3946 264.239 4.5323  264.239 4.5323  264.239 4.5323  162.521 1.3946 162.521 1.3946 0.000000       0.000000  
1 1 1 0  4  28 o 155.857 1.3548 243.030 4.2223  243.030 4.2223  243.030 4.2223  155.857 1.3548 155.857 1.3548 -0.000000      0.000000  
1 1 1 0  4  29 o 314.430 2.5216 989.912 15.855  989.912 15.855  989.912 15.855  314.430 2.5216 314.430 2.5216 -0.000000      0.000000  
1 1 1 0  4  30 o 49.426  0.9738 24.463  0.9618  24.463  0.9618  24.463  0.9618  49.426  0.9738 49.426  0.9738 -0.000000      0.000000  
1 1 1 0  4  31 o 198.386 1.6630 393.953 6.5972  393.953 6.5972  393.953 6.5972  198.386 1.6630 198.386 1.6630 0.000000       0.000000  
1 1 1 0  4  32 o 5.6102  3.3659 0.3408  0.6620  0.3408  0.6620  0.3408  0.6620  5.6102  3.3659 5.6102  3.3659 0.000000       0.000000  
1 1 1 0  4  33 o 58.397  0.9613 34.140  1.1220  34.140  1.1220  34.140  1.1220  58.397  0.9613 58.397  0.9613 0.000000       0.000000  
1 1 1 0  4  34 f 74.260  1.3882 55.246  2.0601  55.246  2.0601  55.246  2.0601  74.260  1.3882 74.260  1.3882 -0.000000      0.000000  
1 1 1 0  4  35 o 20.207  4.7428 4.7250  1.6638  4.7250  1.6638  4.7250  1.6638  20.207  4.7428 20.207  4.7428 -0.000000      0.000000  
1 1 1 0  4  36 o 152.502 1.3815 232.828 4.2127  232.828 4.2127  232.828 4.2127  152.502 1.3815 152.502 1.3815 -0.000000      0.000000  
1 1 1 0  4  37 o 12.748  3.5773 1.9738  0.7886  1.9738  0.7886  1.9738  0.7886  12.748  3.5773 12.748  3.5773 0.000000       0.000000  
1 1 1 0  4  38 f 21.097  2.0279 4.5864  0.8411  4.5864  0.8411  4.5864  0.8411  21.097  2.0279 21.097  2.0279 0.000000       0.000000  
1 1 1 0  4  39 o 30.836  1.4793 9.5925  0.9078  9.5925  0.9078  9.5925  0.9078  30.836  1.4793 30.836  1.4793 0.000000       0.000000  
1 1 1 0  4  40 o 16.642  2.5634 2.9260  0.8084  2.9260  0.8084  2.9260  0.8084  16.642  2.5634 16.642  2.5634 0.000000       0.000000  
1 1 1 0  4  41 o 32.003  1.4200 10.334  0.9050  10.334  0.9050  10.334  0.9050  32.003  1.4200 32.003  1.4200 0.000000       0.000000  
1 1 1 0  4  42 o 6.3885  3.7068 0.5413  0.7604  0.5413  0.7604  0.5413  0.7604  6.3885  3.7068 6.3885  3.7068 0.000000       0.000000  
1 1 1 0  4  43 o 9.6359  3.9359 1.3362  0.7431  1.3362  0.7431  1.3362  0.7431  9.6359  3.9359 9.6359  3.9359 -0.000000      0.000000  
1 1 1 0  4  44 o 6.5005  3.6923 0.6149  0.7345  0.6149  0.7345  0.6149  0.7345  6.5005  3.6923 6.5005  3.6923 -0.000000      0.000000  
1 1 1 0  4  45 o 19.478  2.0602 3.9934  0.7866  3.9934  0.7866  3.9934  0.7866  19.478  2.0602 19.478  2.0602 0.000000       0.000000  
1 1 1 0  4  46 o 4.1520  2.8749 -0.4162 0.7648  -0.4162 0.7648  -0.4162 0.7648  4.1520  2.8749 4.1520  2.8749 0.000000       0.000000  
1 1 1 0  4  47 o 20.615  1.9975 4.4992  0.8094  4.4992  0.8094  4.4992  0.8094  20.615  1.9975 20.615  1.9975 0.000000       0.000000  
1 1 1 0  4  48 o 25.582  1.9585 6.8966  0.9904  6.8966  0.9904  6.8966  0.9904  25.582  1.9585 25.582  1.9585 0.000000       0.000000  
1 1 1 0  4  50 o 10.106  4.4882 1.8244  0.9520  1.8244  0.9520  1.8244  0.9520  10.106  4.4882 10.106  4.4882 0.000000       0.000000  
1 1 1 0  5  1  o 332.393 2.6126 1105.19 17.366  1105.19 17.366  1105.19 17.366  332.393 2.6126 332.393 2.6126 -0.000000      0.000000  
1 1 1 0  5  2  o 153.895 1.2357 236.888 3.8028  236.888 3.8028  236.888 3.8028  153.895 1.2357 153.895 1.2357 -0.000000      0.000000  
1 1 1 0  5  3  o 285.040 2.2453 812.695 12.798  812.695 12.798  812.695 12.798  285.040 2.2453 285.040 2.2453 0.000000       0.000000  
1 1 1 0  5  4  o 28.673  0.5428 8.2302  0.3110  8.2302  0.3110  8.2302  0.3110  28.673  0.5428 28.673  0.5428 0.000000       0.000000  
1 1 1 0  5  5  o 401.249 3.1510 1610.53 25.283  1610.53 25.283  1610.53 25.283  401.249 3.1510 401.249 3.1510 -0.000000      0.000000  
1 1 1 0  5  6  o 339.356 3.0843 1152.06 20.930  1152.06 20.930  1152.06 20.930  339.356 3.0843 339.356 3.0843 -0.000000      0.000000  
1 1 1 0  5  7  o 473.371 3.7135 2241.69 35.153  2241.69 35.153  2241.69 35.153  473.371 3.7135 473.371 3.7135 -0.000000      0.000000  
1 1 1 0  5  8  o 233.396 2.1374 544.919 9.9753  544.919 9.9753  544.919 9.9753  233.396 2.1374 233.396 2.1374 0.000000       0.000000  
1 1 1 0  5  9  o 407.864 3.2039 1664.24 26.131  1664.24 26.131  1664.24 26.131  407.864 3.2039 407.864 3.2039 -0.000000      0.000000  
1 1 1 0  5  10 o 22.054  0.6663 4.8773  0.2933  4.8773  0.2933  4.8773  0.2933  22.054  0.6663 22.054  0.6663 -0.000000      0.000000  
1 1 1 0  5  11 o 15.765  0.8627 2.5076  0.2703  2.5076  0.2703  2.5076  0.2703  15.765  0.8627 15.765  0.8627 -0.000000      0.000000  
1 1 1 0  5  12 o 266.320 2.1133 709.546 11.255  709.546 11.255  709.546 11.255  266.320 2.1133 266.320 2.1133 0.000000       0.000000  
1 1 1 0  5  13 o 241.481 1.9256 583.332 9.2984  583.332 9.2984  583.332 9.2984  241.481 1.9256 241.481 1.9256 -0.000000      0.000000  
1 1 1 0  5  14 f 12.733  1.2872 1.6707  0.3218  1.6707  0.3218  1.6707  0.3218  12.733  1.2872 12.733  1.2872 0.000000       0.000000  
1 1 1 0  5  15 o 63.194  0.7044 39.950  0.8900  39.950  0.8900  39.950  0.8900  63.194  0.7044 63.194  0.7044 0.000000       0.000000  
1 1 1 0  5  16 o 44.720  0.7255 20.014  0.6485  20.014  0.6485  20.014  0.6485  44.720  0.7255 44.720  0.7255 -0.000000      0.000000  
1 1 1 0  5  17 o 189.222 2.1823 358.223 8.2564  358.223 8.2564  358.223 8.2564  189.222 2.1823 189.222 2.1823 0.000000       0.000000  
1 1 1 0  5  18 o 95.305  1.2942 90.883  2.4658  90.883  2.4658  90.883  2.4658  95.305  1.2942 95.305  1.2942 -0.000000      0.000000  
1 1 1 0  5  19 o 442.951 4.0319 1963.26 35.712  1963.26 35.712  1963.26 35.712  442.951 4.0319 442.951 4.0319 0.000000       0.000000  
1 1 1 0  5  20 o 449.232 3.5429 2019.14 31.827  2019.14 31.827  2019.14 31.827  449.232 3.5429 449.232 3.5429 0.000000       0.000000  
1 1 1 0  5  21 o 132.712 1.1700 176.172 3.1048  176.172 3.1048  176.172 3.1048  132.712 1.1700 132.712 1.1700 0.000000       0.000000  
1 1 1 0  5  22 o 39.991  1.1479 16.033  0.9164  16.033  0.9164  16.033  0.9164  39.991  1.1479 39.991  1.1479 -0.000000      0.000000  
1 1 1 0  5  23 o 17.163  2.0295 3.0683  0.6803  3.0683  0.6803  3.0683  0.6803  17.163  2.0295 17.163  2.0295 -0.000000      0.000000  
1 1 1 0  5  24 o 40.677  1.0207 16.578  0.8292  16.578  0.8292  16.578  0.8292  40.677  1.0207 40.677  1.0207 0.000000       0.000000  
1 1 1 0  5  25 o 75.132  0.9171 56.477  1.3777  56.477  1.3777  56.477  1.3777  75.132  0.9171 75.132  0.9171 0.000000       0.000000  
1 1 1 0  5  26 o 184.827 1.5476 341.748 5.7198  341.748 5.7198  341.748 5.7198  184.827 1.5476 184.827 1.5476 0.000000       0.000000  
1 1 1 0  5  27 o 33.902  1.1291 11.533  0.7637  11.533  0.7637  11.533  0.7637  33.902  1.1291 33.902  1.1291 -0.000000      0.000000  
1 1 1 0  5  28 o 244.278 1.9897 597.177 9.7191  597.177 9.7191  597.177 9.7191  244.278 1.9897 244.278 1.9897 0.000000       0.000000  
1 1 1 0  5  29 o 73.505  0.9343 54.064  1.3730  54.064  1.3730  54.064  1.3730  73.505  0.9343 73.505  0.9343 0.000000       0.000000  
1 1 1 0  5  30 o 94.462  1.0040 89.281  1.8963  89.281  1.8963  89.281  1.8963  94.462  1.0040 94.462  1.0040 -0.000000      0.000000  
1 1 1 0  5  31 o 135.817 1.2376 184.588 3.3612  184.588 3.3612  184.588 3.3612  135.817 1.2376 135.817 1.2376 -0.000000      0.000000  
1 1 1 0  5  32 o 50.324  1.1277 25.373  1.1337  25.373  1.1337  25.373  1.1337  50.324  1.1277 50.324  1.1277 -0.000000      0.000000  
1 1 1 0  5  33 o 46.735  1.0220 21.880  0.9542  21.880  0.9542  21.880  0.9542  46.735  1.0220 46.735  1.0220 0.000000       0.000000  
1 1 1 0  5  34 o 4.4665  3.1230 -0.8392 0.9773  -0.8392 0.9773  -0.8392 0.9773  4.4665  3.1230 4.4665  3.1230 0.000000       0.000000  
1 1 1 0  5  35 o 28.927  1.9854 8.4995  1.1377  8.4995  1.1377  8.4995  1.1377  28.927  1.9854 28.927  1.9854 0.000000       0.000000  
1 1 1 0  5  36 o 6.6122  3.7917 0.5750  0.7830  0.5750  0.7830  0.5750  0.7830  6.6122  3.7917 6.6122  3.7917 0.000000       0.000000  
1 1 1 0  5  37 o 96.092  1.0822 92.432  2.0793  92.432  2.0793  92.432  2.0793  96.092  1.0822 96.092  1.0822 0.000000       0.000000  
1 1 1 0  5  38 o 25.660  1.6865 6.6836  0.8579  6.6836  0.8579  6.6836  0.8579  25.660  1.6865 25.660  1.6865 -0.000000      0.000000  
1 1 1 0  5  39 o 11.126  3.9648 1.6482  0.8026  1.6482  0.8026  1.6482  0.8026  11.126  3.9648 11.126  3.9648 -0.000000      0.000000  
1 1 1 0  5  40 o 31.568  1.4312 10.049  0.8996  10.049  0.8996  10.049  0.8996  31.568  1.4312 31.568  1.4312 0.000000       0.000000  
1 1 1 0  5  41 o 3.7506  2.6620 -0.8298 0.7730  -0.8298 0.7730  -0.8298 0.7730  3.7506  2.6620 3.7506  2.6620 -0.000000      0.000000  
1 1 1 0  5  42 o 27.265  1.5798 7.5476  0.8554  7.5476  0.8554  7.5476  0.8554  27.265  1.5798 27.265  1.5798 -0.000000      0.000000  
1 1 1 0  5  43 o 4.7477  3.1304 -0.0551 0.7317  -0.0551 0.7317  -0.0551 0.7317  4.7477  3.1304 4.7477  3.1304 0.000000       0.000000  
1 1 1 0  5  44 o 12.581  3.4463 1.9559  0.7486  1.9559  0.7486  1.9559  0.7486  12.581  3.4463 12.581  3.4463 -0.000000      0.000000  
1 1 1 0  5  45 o 12.178  3.5350 1.8800  0.7464  1.8800  0.7464  1.8800  0.7464  12.178  3.5350 12.178  3.5350 0.000000       0.000000  
1 1 1 0  5  46 o 15.094  2.7833 2.5859  0.7594  2.5859  0.7594  2.5859  0.7594  15.094  2.7833 15.094  2.7833 -0.000000      0.000000  
1 1 1 0  5  47 o 8.4359  3.9659 1.1613  0.7465  1.1613  0.7465  1.1613  0.7465  8.4359  3.9659 8.4359  3.9659 0.000000       0.000000  
1 1 1 0  5  48 o 11.412  4.8618 2.1634  1.1219  2.1634  1.1219  2.1634  1.1219  11.412  4.8618 11.412  4.8618 -0.000000      0.000000  
1 1 1 0  5  49 o 7.2513  4.8107 0.6576  1.7635  0.6576  1.7635  0.6576  1.7635  7.2513  4.8107 7.2513  4.8107 0.000000       0.000000  
1 1 1 0  5  50 o 6.3111  3.8849 0.6796  0.9313  0.6796  0.9313  0.6796  0.9313  6.3111  3.8849 6.3111  3.8849 -0.000000      0.000000  
1 1 1 0  6  0  o 388.580 4.3177 1510.71 33.546  1510.71 33.546  1510.71 33.546  388.580 4.3177 388.580 4.3177 0.000000       0.000000  
1 1 1 0  6  1  o 266.708 2.1063 711.511 11.234  711.511 11.234  711.511 11.234  266.708 2.1063 266.708 2.1063 -0.000000      0.000000  
1 1 1 0  6  2  f 478.739 4.3371 2293.10 41.519  2293.10 41.519  2293.10 41.519  478.739 4.3371 478.739 4.3371 0.000000       0.000000  
1 1 1 0  6  3  o 324.793 2.5562 1055.20 16.602  1055.20 16.602  1055.20 16.602  324.793 2.5562 324.793 2.5562 0.000000       0.000000  
1 1 1 0  6  4  o 607.848 9.5392 3702.22 115.903 3702.22 115.903 3702.22 115.903 607.848 9.5392 607.848 9.5392 -0.000000      0.000000  
1 1 1 0  6  6  o 276.026 2.1817 762.101 12.042  762.101 12.042  762.101 12.042  276.026 2.1817 276.026 2.1817 -0.000000      0.000000  
1 1 1 0  6  7  o 479.458 3.7610 2299.81 36.060  2299.81 36.060  2299.81 36.060  479.458 3.7610 479.458 3.7610 -0.000000      0.000000  
1 1 1 0  6  8  o 163.816 1.8669 268.482 6.1147  268.482 6.1147  268.482 6.1147  163.816 1.8669 163.816 1.8669 -0.000000      0.000000  
1 1 1 0  6  9  o 376.105 3.4196 1415.40 25.718  1415.40 25.718  1415.40 25.718  376.105 3.4196 376.105 3.4196 0.000000       0.000000  
1 1 1 0  6  10 o 217.741 1.7407 474.259 7.5792  474.259 7.5792  474.259 7.5792  217.741 1.7407 217.741 1.7407 -0.000000      0.000000  
1 1 1 0  6  11 o 9.2448  1.7710 0.9398  0.2935  0.9398  0.2935  0.9398  0.2935  9.2448  1.7710 9.2448  1.7710 -0.000000      0.000000  
1 1 1 0  6  12 o 277.021 2.1994 767.718 12.184  767.718 12.184  767.718 12.184  277.021 2.1994 277.021 2.1994 0.000000       0.000000  
1 1 1 0  6  13 o 73.777  0.8426 54.453  1.2429  54.453  1.2429  54.453  1.2429  73.777  0.8426 73.777  0.8426 0.000000       0.000000  
1 1 1 0  6  14 o 192.096 1.5562 369.105 5.9780  369.105 5.9780  369.105 5.9780  192.096 1.5562 192.096 1.5562 -0.000000      0.000000  
1 1 1 0  6  15 o 702.676 5.5088 4941.31 77.407  4941.31 77.407  4941.31 77.407  702.676 5.5088 702.676 5.5088 0.000000       0.000000  
1 1 1 0  6  16 o 370.814 4.1396 1375.97 30.692  1375.97 30.692  1375.97 30.692  370.814 4.1396 370.814 4.1396 -0.000000      0.000000  
1 1 1 0  6  17 o 707.935 11.132 5027.46 157.531 5027.46 157.531 5027.46 157.531 707.935 11.132 707.935 11.132 0.000000       0.000000  
1 1 1 0  6  18 o 62.085  1.1123 38.584  1.3802  38.584  1.3802  38.584  1.3802  62.085  1.1123 62.085  1.1123 0.000000       0.000000  
1 1 1 0  6  19 o 311.272 2.4769 969.230 15.418  969.230 15.418  969.230 15.418  311.272 2.4769 311.272 2.4769 0.000000       0.000000  
1 1 1 0  6  20 o 496.773 3.9107 2469.33 38.849  2469.33 38.849  2469.33 38.849  496.773 3.9107 496.773 3.9107 0.000000       0.000000  
1 1 1 0  6  21 o 71.855  1.0040 51.663  1.4422  51.663  1.4422  51.663  1.4422  71.855  1.0040 71.855  1.0040 -0.000000      0.000000  
1 1 1 0  6  22 o 9.7759  3.5811 1.2755  0.6441  1.2755  0.6441  1.2755  0.6441  9.7759  3.5811 9.7759  3.5811 0.000000       0.000000  
1 1 1 0  6  23 o 72.623  0.9041 52.767  1.3128  52.767  1.3128  52.767  1.3128  72.623  0.9041 72.623  0.9041 0.000000       0.000000  
1 1 1 0  6  24 o 151.140 1.3104 228.506 3.9604  228.506 3.9604  228.506 3.9604  151.140 1.3104 151.140 1.3104 -0.000000      0.000000  
1 1 1 0  6  25 o 83.363  0.9344 69.524  1.5575  69.524  1.5575  69.524  1.5575  83.363  0.9344 83.363  0.9344 0.000000       0.000000  
1 1 1 0  6  26 o 109.644 1.0562 120.264 2.3156  120.264 2.3156  120.264 2.3156  109.644 1.0562 109.644 1.0562 -0.000000      0.000000  
1 1 1 0  6  27 o 128.394 1.1691 164.917 3.0017  164.917 3.0017  164.917 3.0017  128.394 1.1691 128.394 1.1691 0.000000       0.000000  
1 1 1 0  6  28 o 25.053  1.4209 6.3389  0.7072  6.3389  0.7072  6.3389  0.7072  25.053  1.4209 25.053  1.4209 0.000000       0.000000  
1 1 1 0  6  29 o 6.1313  3.4425 0.5130  0.6297  0.5130  0.6297  0.5130  0.6297  6.1313  3.4425 6.1313  3.4425 0.000000       0.000000  
1 1 1 0  6  30 o 3.6204  2.5233 -0.5158 0.6277  -0.5158 0.6277  -0.5158 0.6277  3.6204  2.5233 3.6204  2.5233 -0.000000      0.000000  
1 1 1 0  6  31 o 19.407  1.8053 3.8667  0.6894  3.8667  0.6894  3.8667  0.6894  19.407  1.8053 19.407  1.8053 0.000000       0.000000  
1 1 1 0  6  32 o 114.735 1.1182 131.731 2.5654  131.731 2.5654  131.731 2.5654  114.735 1.1182 114.735 1.1182 -0.000000      0.000000  
1 1 1 0  6  33 o 16.192  2.7010 2.8048  0.8105  2.8048  0.8105  2.8048  0.8105  16.192  2.7010 16.192  2.7010 -0.000000      0.000000  
1 1 1 0  6  34 o 23.042  2.4204 5.4950  1.0935  5.4950  1.0935  5.4950  1.0935  23.042  2.4204 23.042  2.4204 -0.000000      0.000000  
1 1 1 0  6  35 o 17.439  3.5066 3.3929  1.0855  3.3929  1.0855  3.3929  1.0855  17.439  3.5066 17.439  3.5066 0.000000       0.000000  
1 1 1 0  6  36 o 55.675  1.0568 31.048  1.1758  31.048  1.1758  31.048  1.1758  55.675  1.0568 55.675  1.0568 -0.000000      0.000000  
1 1 1 0  6  37 o 24.010  1.7574 5.8670  0.8349  5.8670  0.8349  5.8670  0.8349  24.010  1.7574 24.010  1.7574 -0.000000      0.000000  
1 1 1 0  6  38 o 59.894  1.0566 35.937  1.2648  35.937  1.2648  35.937  1.2648  59.894  1.0566 59.894  1.0566 0.000000       0.000000  
1 1 1 0  6  39 o 23.602  1.8294 5.6884  0.8533  5.6884  0.8533  5.6884  0.8533  23.602  1.8294 23.602  1.8294 -0.000000      0.000000  
1 1 1 0  6  40 o 16.299  2.6555 2.8412  0.8072  2.8412  0.8072  2.8412  0.8072  16.299  2.6555 16.299  2.6555 -0.000000      0.000000  
1 1 1 0  6  41 o 18.738  2.2451 3.6890  0.8212  3.6890  0.8212  3.6890  0.8212  18.738  2.2451 18.738  2.2451 -0.000000      0.000000  
1 1 1 0  6  42 o 37.578  1.2730 14.220  0.9544  14.220  0.9544  14.220  0.9544  37.578  1.2730 37.578  1.2730 -0.000000      0.000000  
1 1 1 0  6  43 o 34.232  1.3371 11.839  0.9124  11.839  0.9124  11.839  0.9124  34.232  1.3371 34.232  1.3371 -0.000000      0.000000  
1 1 1 0  6  44 o 7.0792  3.8166 0.7763  0.7404  0.7763  0.7404  0.7763  0.7404  7.0792  3.8166 7.0792  3.8166 0.000000       0.000000  
1 1 1 0  6  45 o 6.6084  3.7033 0.6621  0.7268  0.6621  0.7268  0.6621  0.7268  6.6084  3.7033 6.6084  3.7033 0.000000       0.000000  
1 1 1 0  6  46 o 12.764  3.4337 2.0506  0.7560  2.0506  0.7560  2.0506  0.7560  12.764  3.4337 12.764  3.4337 0.000000       0.000000  
1 1 1 0  6  47 f 4.3539  2.9605 -0.2206 0.7477  -0.2206 0.7477  -0.2206 0.7477  4.3539  2.9605 4.3539  2.9605 -0.000000      0.000000  
1 1 1 0  6  48 o 17.721  3.6195 3.8368  1.1352  3.8368  1.1352  3.8368  1.1352  17.721  3.6195 17.721  3.6195 0.000000       0.000000  
1 1 1 0  6  49 f 6.1004  3.9501 0.4021  1.1015  0.4021  1.1015  0.4021  1.1015  6.1004  3.9501 6.1004  3.9501 -0.000000      0.000000  
1 1 1 0  6  50 o 19.388  2.5911 4.2388  0.9951  4.2388  0.9951  4.2388  0.9951  19.388  2.5911 19.388  2.5911 0.000000       0.000000  
1 1 1 0  7  1  o 352.214 2.7704 1240.91 19.512  1240.91 19.512  1240.91 19.512  352.214 2.7704 352.214 2.7704 0.000000       0.000000  
1 1 1 0  7  2  o 65.676  0.6287 43.146  0.8256  43.146  0.8256  43.146  0.8256  65.676  0.6287 65.676  0.6287 -0.000000      0.000000  
1 1 1 0  7  3  o 645.030 7.1484 4165.23 92.193  4165.23 92.193  4165.23 92.193  645.030 7.1484 645.030 7.1484 -0.000000      0.000000  
1 1 1 0  7  4  o 264.962 2.0964 702.229 11.108  702.229 11.108  702.229 11.108  264.962 2.0964 264.962 2.0964 0.000000       0.000000  
1 1 1 0  7  5  o 108.005 0.9148 116.676 1.9757  116.676 1.9757  116.676 1.9757  108.005 0.9148 108.005 0.9148 -0.000000      0.000000  
1 1 1 0  7  6  o 117.374 1.4058 137.831 3.2990  137.831 3.2990  137.831 3.2990  117.374 1.4058 117.374 1.4058 -0.000000      0.000000  
1 1 1 0  7  7  o 127.649 1.0609 162.980 2.7080  162.980 2.7080  162.980 2.7080  127.649 1.0609 127.649 1.0609 0.000000       0.000000  
1 1 1 0  7  8  o 236.968 1.8865 561.708 8.9395  561.708 8.9395  561.708 8.9395  236.968 1.8865 236.968 1.8865 0.000000       0.000000  
1 1 1 0  7  9  o 205.223 1.9002 421.333 7.7979  421.333 7.7979  421.333 7.7979  205.223 1.9002 205.223 1.9002 0.000000       0.000000  
1 1 1 0  7  10 f 153.378 1.8056 235.381 5.5370  235.381 5.5370  235.381 5.5370  153.378 1.8056 153.378 1.8056 0.000000       0.000000  
1 1 1 0  7  11 o 7.4759  2.1570 0.6818  0.2794  0.6818  0.2794  0.6818  0.2794  7.4759  2.1570 7.4759  2.1570 -0.000000      0.000000  
1 1 1 0  7  12 o 240.725 1.9225 579.681 9.2548  579.681 9.2548  579.681 9.2548  240.725 1.9225 240.725 1.9225 -0.000000      0.000000  
1 1 1 0  7  13 o 113.850 0.9931 129.652 2.2610  129.652 2.2610  129.652 2.2610  113.850 0.9931 113.850 0.9931 0.000000       0.000000  
1 1 1 0  7  14 o 459.275 3.6151 2110.32 33.202  2110.32 33.202  2110.32 33.202  459.275 3.6151 459.275 3.6151 0.000000       0.000000  
1 1 1 0  7  15 o 129.435 1.2799 167.587 3.3126  167.587 3.3126  167.587 3.3126  129.435 1.2799 129.435 1.2799 -0.000000      0.000000  
1 1 1 0  7  16 o 477.044 5.3094 2277.76 50.643  2277.76 50.643  2277.76 50.643  477.044 5.3094 477.044 5.3094 -0.000000      0.000000  
1 1 1 0  7  18 o 298.763 3.3664 893.156 20.110  893.156 20.110  893.156 20.110  298.763 3.3664 298.763 3.3664 -0.000000      0.000000  
1 1 1 0  7  19 o 16.033  1.7577 2.6625  0.5518  2.6625  0.5518  2.6625  0.5518  16.033  1.7577 16.033  1.7577 0.000000       0.000000  
1 1 1 0  7  20 o 42.535  1.0647 18.127  0.9045  18.127  0.9045  18.127  0.9045  42.535  1.0647 42.535  1.0647 -0.000000      0.000000  
1 1 1 0  7  21 o 89.430  1.0813 80.016  1.9335  80.016  1.9335  80.016  1.9335  89.430  1.0813 89.430  1.0813 0.000000       0.000000  
1 1 1 0  7  22 f 17.421  1.9663 3.1500  0.6701  3.1500  0.6701  3.1500  0.6701  17.421  1.9663 17.421  1.9663 0.000000       0.000000  
1 1 1 0  7  23 o 267.521 2.1541 715.993 11.524  715.993 11.524  715.993 11.524  267.521 2.1541 267.521 2.1541 -0.000000      0.000000  
1 1 1 0  7  24 o 176.306 1.4857 310.944 5.2378  310.944 5.2378  310.944 5.2378  176.306 1.4857 176.306 1.4857 -0.000000      0.000000  
1 1 1 0  7  25 o 68.999  0.9021 47.636  1.2443  47.636  1.2443  47.636  1.2443  68.999  0.9021 68.999  0.9021 -0.000000      0.000000  
1 1 1 0  7  26 o 56.767  0.9046 32.252  1.0265  32.252  1.0265  32.252  1.0265  56.767  0.9046 56.767  0.9046 -0.000000      0.000000  
1 1 1 0  7  27 o 39.479  1.0258 15.620  0.8087  15.620  0.8087  15.620  0.8087  39.479  1.0258 39.479  1.0258 0.000000       0.000000  
1 1 1 0  7  28 o 33.902  1.1099 11.533  0.7508  11.533  0.7508  11.533  0.7508  33.902  1.1099 33.902  1.1099 -0.000000      0.000000  
1 1 1 0  7  29 o 61.001  0.9154 37.243  1.1163  37.243  1.1163  37.243  1.1163  61.001  0.9154 61.001  0.9154 -0.000000      0.000000  
1 1 1 0  7  30 o 33.518  1.1509 11.278  0.7695  11.278  0.7695  11.278  0.7695  33.518  1.1509 33.518  1.1509 -0.000000      0.000000  
1 1 1 0  7  31 f 5.5446  3.3158 0.3387  0.6391  0.3387  0.6391  0.3387  0.6391  5.5446  3.3158 5.5446  3.3158 0.000000       0.000000  
1 1 1 0  7  32 o 47.647  0.9962 22.739  0.9484  22.739  0.9484  22.739  0.9484  47.647  0.9962 47.647  0.9962 0.000000       0.000000  
1 1 1 0  7  33 o 76.612  1.3818 58.795  2.1157  58.795  2.1157  58.795  2.1157  76.612  1.3818 76.612  1.3818 -0.000000      0.000000  
1 1 1 0  7  34 o 203.600 2.4302 415.634 9.8927  415.634 9.8927  415.634 9.8927  203.600 2.4302 203.600 2.4302 0.000000       0.000000  
1 1 1 0  7  35 o 58.930  1.4514 34.824  1.7083  34.824  1.7083  34.824  1.7083  58.930  1.4514 58.930  1.4514 -0.000000      0.000000  
1 1 1 0  7  36 o 145.401 1.3361 211.687 3.8846  211.687 3.8846  211.687 3.8846  145.401 1.3361 145.401 1.3361 -0.000000      0.000000  
1 1 1 0  7  37 o 30.595  1.4685 9.4377  0.8941  9.4377  0.8941  9.4377  0.8941  30.595  1.4685 30.595  1.4685 0.000000       0.000000  
1 1 1 0  7  38 o 12.368  3.7115 1.9028  0.7986  1.9028  0.7986  1.9028  0.7986  12.368  3.7115 12.368  3.7115 -0.000000      0.000000  
1 1 1 0  7  39 o 66.571  1.0594 44.401  1.4097  44.401  1.4097  44.401  1.4097  66.571  1.0594 66.571  1.0594 0.000000       0.000000  
1 1 1 0  7  40 o 6.3529  3.7088 0.5134  0.7687  0.5134  0.7687  0.5134  0.7687  6.3529  3.7088 6.3529  3.7088 0.000000       0.000000  
1 1 1 0  7  41 o 38.574  1.2574 14.970  0.9678  14.970  0.9678  14.970  0.9678  38.574  1.2574 38.574  1.2574 0.000000       0.000000  
1 1 1 0  7  42 o 52.948  1.0909 28.148  1.1542  28.148  1.1542  28.148  1.1542  52.948  1.0909 52.948  1.0909 -0.000000      0.000000  
1 1 1 0  7  43 o 52.107  1.1079 27.307  1.1534  27.307  1.1534  27.307  1.1534  52.107  1.1079 52.107  1.1079 0.000000       0.000000  
1 1 1 0  7  44 o 45.381  1.1570 20.755  1.0486  20.755  1.0486  20.755  1.0486  45.381  1.1570 45.381  1.1570 0.000000       0.000000  
1 1 1 0  7  45 o 7.5224  3.8340 0.9027  0.7179  0.9027  0.7179  0.9027  0.7179  7.5224  3.8340 7.5224  3.8340 0.000000       0.000000  
1 1 1 0  7  46 o 6.1997  3.6240 0.5739  0.7355  0.5739  0.7355  0.5739  0.7355  6.1997  3.6240 6.1997  3.6240 0.000000       0.000000  
1 1 1 0  7  47 o 12.692  3.5146 2.0802  0.7706  2.0802  0.7706  2.0802  0.7706  12.692  3.5146 12.692  3.5146 0.000000       0.000000  
1 1 1 0  7  48 o 18.599  3.4099 4.1373  1.1480  4.1373  1.1480  4.1373  1.1480  18.599  3.4099 18.599  3.4099 0.000000       0.000000  
1 1 1 0  7  49 o 7.9537  4.5261 1.2442  1.1060  1.2442  1.1060  1.2442  1.1060  7.9537  4.5261 7.9537  4.5261 0.000000       0.000000  
1 1 1 0  7  50 o 6.9532  4.0605 0.9495  0.9219  0.9495  0.9219  0.9495  0.9219  6.9532  4.0605 6.9532  4.0605 0.000000       0.000000  
1 1 1 0  8  1  o 268.110 2.1229 719.019 11.382  719.019 11.382  719.019 11.382  268.110 2.1229 268.110 2.1229 0.000000       0.000000  
1 1 1 0  8  2  o 504.530 3.9582 2546.64 39.935  2546.64 39.935  2546.64 39.935  504.530 3.9582 504.530 3.9582 -0.000000      0.000000  
1 1 1 0  8  3  o 549.261 4.3069 3018.42 47.305  3018.42 47.305  3018.42 47.305  549.261 4.3069 549.261 4.3069 -0.000000      0.000000  
1 1 1 0  8  4  o 355.253 2.7975 1262.48 19.874  1262.48 19.874  1262.48 19.874  355.253 2.7975 355.253 2.7975 0.000000       0.000000  
1 1 1 0  8  5  o 177.631 1.4337 315.603 5.0925  315.603 5.0925  315.603 5.0925  177.631 1.4337 177.631 1.4337 -0.000000      0.000000  
1 1 1 0  8  6  o 102.516 0.8892 105.122 1.8229  105.122 1.8229  105.122 1.8229  102.516 0.8892 102.516 0.8892 0.000000       0.000000  
1 1 1 0  8  7  o 156.065 1.2765 243.626 3.9836  243.626 3.9836  243.626 3.9836  156.065 1.2765 156.065 1.2765 -0.000000      0.000000  
1 1 1 0  8  8  o 243.395 1.9391 592.614 9.4379  592.614 9.4379  592.614 9.4379  243.395 1.9391 243.395 1.9391 -0.000000      0.000000  
1 1 1 0  8  9  o 23.354  0.7310 5.4704  0.3407  5.4704  0.3407  5.4704  0.3407  23.354  0.7310 23.354  0.7310 0.000000       0.000000  
1 1 1 0  8  10 f 237.297 1.8975 563.300 9.0044  563.300 9.0044  563.300 9.0044  237.297 1.8975 237.297 1.8975 0.000000       0.000000  
1 1 1 0  8  11 o 280.805 2.5823 788.925 14.500  788.925 14.500  788.925 14.500  280.805 2.5823 280.805 2.5823 -0.000000      0.000000  
1 1 1 0  8  12 o 184.311 1.7282 339.827 6.3691  339.827 6.3691  339.827 6.3691  184.311 1.7282 184.311 1.7282 -0.000000      0.000000  
1 1 1 0  8  13 o 107.712 1.1114 116.058 2.3937  116.058 2.3937  116.058 2.3937  107.712 1.1114 107.712 1.1114 0.000000       0.000000  
1 1 1 0  8  14 o 186.681 1.5261 348.583 5.6972  348.583 5.6972  348.583 5.6972  186.681 1.5261 186.681 1.5261 -0.000000      0.000000  
1 1 1 0  8  15 o 363.667 4.0655 1323.43 29.562  1323.43 29.562  1323.43 29.562  363.667 4.0655 363.667 4.0655 -0.000000      0.000000  
1 1 1 0  8  16 o 500.478 5.5683 2507.22 55.720  2507.22 55.720  2507.22 55.720  500.478 5.5683 500.478 5.5683 0.000000       0.000000  
1 1 1 0  8  17 o 25.724  1.6682 6.7006  0.8509  6.7006  0.8509  6.7006  0.8509  25.724  1.6682 25.724  1.6682 0.000000       0.000000  
1 1 1 0  8  18 o 102.713 1.4142 105.565 2.9038  105.565 2.9038  105.565 2.9038  102.713 1.4142 102.713 1.4142 -0.000000      0.000000  
1 1 1 0  8  19 o 134.123 1.3526 179.954 3.6274  179.954 3.6274  179.954 3.6274  134.123 1.3526 134.123 1.3526 -0.000000      0.000000  
1 1 1 0  8  20 o 392.876 3.1139 1544.26 24.464  1544.26 24.464  1544.26 24.464  392.876 3.1139 392.876 3.1139 0.000000       0.000000  
1 1 1 0  8  21 o 18.643  2.0750 3.6039  0.7571  3.6039  0.7571  3.6039  0.7571  18.643  2.0750 18.643  2.0750 -0.000000      0.000000  
1 1 1 0  8  22 o 58.359  0.8993 34.083  1.0491  34.083  1.0491  34.083  1.0491  58.359  0.8993 58.359  0.8993 0.000000       0.000000  
1 1 1 0  8  23 o 394.579 3.1259 1558.06 24.665  1558.06 24.665  1558.06 24.665  394.579 3.1259 394.579 3.1259 -0.000000      0.000000  
1 1 1 0  8  24 f 82.396  0.9276 67.921  1.5281  67.921  1.5281  67.921  1.5281  82.396  0.9276 82.396  0.9276 0.000000       0.000000  
1 1 1 0  8  25 o 118.791 1.1062 141.165 2.6277  141.165 2.6277  141.165 2.6277  118.791 1.1062 118.791 1.1062 0.000000       0.000000  
1 1 1 0  8  26 o 130.087 1.1760 169.294 3.0591  169.294 3.0591  169.294 3.0591  130.087 1.1760 130.087 1.1760 0.000000       0.000000  
1 1 1 0  8  27 o 30.313  1.1842 9.2327  0.7156  9.2327  0.7156  9.2327  0.7156  30.313  1.1842 30.313  1.1842 -0.000000      0.000000  
1 1 1 0  8  28 o 138.458 1.2401 191.804 3.4336  191.804 3.4336  191.804 3.4336  138.458 1.2401 138.458 1.2401 -0.000000      0.000000  
1 1 1 0  8  29 o 60.785  0.9183 36.980  1.1158  36.980  1.1158  36.980  1.1158  60.785  0.9183 60.785  0.9183 -0.000000      0.000000  
1 1 1 0  8  30 o 37.732  1.0992 14.278  0.8280  14.278  0.8280  14.278  0.8280  37.732  1.0992 37.732  1.0992 0.000000       0.000000  
1 1 1 0  8  31 o 39.548  1.0617 15.680  0.8384  15.680  0.8384  15.680  0.8384  39.548  1.0617 39.548  1.0617 -0.000000      0.000000  
1 1 1 0  8  32 o 140.624 1.2746 197.904 3.5841  197.904 3.5841  197.904 3.5841  140.624 1.2746 140.624 1.2746 -0.000000      0.000000  
1 1 1 0  8  33 o 129.672 1.7219 168.436 4.4639  168.436 4.4639  168.436 4.4639  129.672 1.7219 129.672 1.7219 0.000000       0.000000  
1 1 1 0  8  34 o 23.884  1.9994 5.8323  0.9421  5.8323  0.9421  5.8323  0.9421  23.884  1.9994 23.884  1.9994 -0.000000      0.000000  
1 1 1 0  8  35 o 29.502  2.0439 8.8448  1.1943  8.8448  1.1943  8.8448  1.1943  29.502  2.0439 29.502  2.0439 0.000000       0.000000  
1 1 1 0  8  36 o 83.681  1.0456 70.103  1.7494  70.103  1.7494  70.103  1.7494  83.681  1.0456 83.681  1.0456 -0.000000      0.000000  
1 1 1 0  8  37 o 7.4295  3.9485 0.8115  0.7835  0.8115  0.7835  0.8115  0.7835  7.4295  3.9485 7.4295  3.9485 -0.000000      0.000000  
1 1 1 0  8  38 o 60.024  1.0718 36.099  1.2858  36.099  1.2858  36.099  1.2858  60.024  1.0718 60.024  1.0718 -0.000000      0.000000  
1 1 1 0  8  39 o 6.6972  3.8352 0.6007  0.7998  0.6007  0.7998  0.6007  0.7998  6.6972  3.8352 6.6972  3.8352 -0.000000      0.000000  
1 1 1 0  8  40 o 40.081  1.2430 16.147  0.9943  16.147  0.9943  16.147  0.9943  40.081  1.2430 40.081  1.2430 -0.000000      0.000000  
1 1 1 0  8  41 o 41.514  1.1960 17.325  0.9912  17.325  0.9912  17.325  0.9912  41.514  1.1960 41.514  1.1960 0.000000       0.000000  
1 1 1 0  8  42 o 39.102  1.2302 15.392  0.9600  15.392  0.9600  15.392  0.9600  39.102  1.2302 39.102  1.2302 0.000000       0.000000  
1 1 1 0  8  43 o 30.977  1.3937 9.7252  0.8597  9.7252  0.8597  9.7252  0.8597  30.977  1.3937 30.977  1.3937 -0.000000      0.000000  
1 1 1 0  8  44 o 56.261  1.0834 31.858  1.2180  31.858  1.2180  31.858  1.2180  56.261  1.0834 56.261  1.0834 -0.000000      0.000000  
1 1 1 0  8  45 o 4.6127  3.0713 -0.0841 0.7305  -0.0841 0.7305  -0.0841 0.7305  4.6127  3.0713 4.6127  3.0713 0.000000       0.000000  
1 1 1 0  8  46 o 6.8077  3.7530 0.7543  0.7299  0.7543  0.7299  0.7543  0.7299  6.8077  3.7530 6.8077  3.7530 -0.000000      0.000000  
1 1 1 0  8  47 o 18.599  2.4651 3.7296  0.9107  3.7296  0.9107  3.7296  0.9107  18.599  2.4651 18.599  2.4651 -0.000000      0.000000  
1 1 1 0  8  48 o 8.2744  4.5397 1.3130  1.0624  1.3130  1.0624  1.3130  1.0624  8.2744  4.5397 8.2744  4.5397 0.000000       0.000000  
1 1 1 0  8  49 o 23.984  2.6607 6.5295  1.2490  6.5295  1.2490  6.5295  1.2490  23.984  2.6607 23.984  2.6607 0.000000       0.000000  
1 1 1 0  8  50 o 5.7588  3.5826 0.5418  0.8084  0.5418  0.8084  0.5418  0.8084  5.7588  3.5826 5.7588  3.5826 0.000000       0.000000  
1 1 1 0  9  1  o 63.009  0.6522 39.715  0.8218  39.715  0.8218  39.715  0.8218  63.009  0.6522 63.009  0.6522 -0.000000      0.000000  
1 1 1 0  9  2  o 676.516 10.632 4592.27 143.770 4592.27 143.770 4592.27 143.770 676.516 10.632 676.516 10.632 0.000000       0.000000  
1 1 1 0  9  3  o 303.189 2.3982 919.543 14.540  919.543 14.540  919.543 14.540  303.189 2.3982 303.189 2.3982 -0.000000      0.000000  
1 1 1 0  9  4  o 314.780 2.4872 991.228 15.656  991.228 15.656  991.228 15.656  314.780 2.4872 314.780 2.4872 0.000000       0.000000  
1 1 1 0  9  5  o 46.087  0.5963 21.251  0.5494  21.251  0.5494  21.251  0.5494  46.087  0.5963 46.087  0.5963 -0.000000      0.000000  
1 1 1 0  9  6  o 176.001 1.4291 309.850 5.0298  309.850 5.0298  309.850 5.0298  176.001 1.4291 176.001 1.4291 -0.000000      0.000000  
1 1 1 0  9  7  o 453.662 3.5685 2059.62 32.373  2059.62 32.373  2059.62 32.373  453.662 3.5685 453.662 3.5685 -0.000000      0.000000  
1 1 1 0  9  8  o 62.129  0.7696 38.619  0.9559  38.619  0.9559  38.619  0.9559  62.129  0.7696 62.129  0.7696 0.000000       0.000000  
1 1 1 0  9  9  o 26.698  0.8201 7.1484  0.4370  7.1484  0.4370  7.1484  0.4370  26.698  0.8201 26.698  0.8201 -0.000000      0.000000  
1 1 1 0  9  10 o 191.082 1.5510 365.230 5.9264  365.230 5.9264  365.230 5.9264  191.082 1.5510 191.082 1.5510 0.000000       0.000000  
1 1 1 0  9  11 o 289.734 2.3037 839.759 13.347  839.759 13.347  839.759 13.347  289.734 2.3037 289.734 2.3037 0.000000       0.000000  
1 1 1 0  9  12 o 42.349  0.7096 17.950  0.6007  17.950  0.6007  17.950  0.6007  42.349  0.7096 42.349  0.7096 0.000000       0.000000  
1 1 1 0  9  13 o 375.101 2.9627 1407.50 22.223  1407.50 22.223  1407.50 22.223  375.101 2.9627 375.101 2.9627 0.000000       0.000000  
1 1 1 0  9  14 o 265.494 2.9966 705.253 15.907  705.253 15.907  705.253 15.907  265.494 2.9966 265.494 2.9966 -0.000000      0.000000  
1 1 1 0  9  15 o 671.090 7.4451 4510.10 99.899  4510.10 99.899  4510.10 99.899  671.090 7.4451 671.090 7.4451 0.000000       0.000000  
1 1 1 0  9  16 o 719.513 6.5195 5182.70 93.800  5182.70 93.800  5182.70 93.800  719.513 6.5195 719.513 6.5195 0.000000       0.000000  
1 1 1 0  9  17 o 209.191 2.4297 437.843 10.162  437.843 10.162  437.843 10.162  209.191 2.4297 209.191 2.4297 0.000000       0.000000  
1 1 1 0  9  18 o 89.931  0.9190 80.904  1.6526  80.904  1.6526  80.904  1.6526  89.931  0.9190 89.931  0.9190 -0.000000      0.000000  
1 1 1 0  9  19 o 111.799 1.0507 125.027 2.3488  125.027 2.3488  125.027 2.3488  111.799 1.0507 111.799 1.0507 -0.000000      0.000000  
1 1 1 0  9  20 o 25.172  1.4315 6.3980  0.7158  6.3980  0.7158  6.3980  0.7158  25.172  1.4315 25.172  1.4315 -0.000000      0.000000  
1 1 1 0  9  21 o 21.543  1.6849 4.7261  0.7172  4.7261  0.7172  4.7261  0.7172  21.543  1.6849 21.543  1.6849 0.000000       0.000000  
1 1 1 0  9  22 o 331.823 2.6487 1101.69 17.576  1101.69 17.576  1101.69 17.576  331.823 2.6487 331.823 2.6487 -0.000000      0.000000  
1 1 1 0  9  23 o 190.187 1.5943 361.840 6.0635  361.840 6.0635  361.840 6.0635  190.187 1.5943 190.187 1.5943 0.000000       0.000000  
1 1 1 0  9  24 o 72.624  1.0565 52.781  1.5338  52.781  1.5338  52.781  1.5338  72.624  1.0565 72.624  1.0565 0.000000       0.000000  
1 1 1 0  9  25 o 99.603  1.0043 99.247  2.0002  99.247  2.0002  99.247  2.0002  99.603  1.0043 99.603  1.0043 -0.000000      0.000000  
1 1 1 0  9  26 o 51.628  0.9196 26.682  0.9489  26.682  0.9489  26.682  0.9489  51.628  0.9196 51.628  0.9196 0.000000       0.000000  
1 1 1 0  9  27 o 51.382  0.9199 26.430  0.9447  26.430  0.9447  26.430  0.9447  51.382  0.9199 51.382  0.9199 0.000000       0.000000  
1 1 1 0  9  28 o 86.392  0.9600 74.675  1.6583  74.675  1.6583  74.675  1.6583  86.392  0.9600 86.392  0.9600 -0.000000      0.000000  
1 1 1 0  9  29 o 77.294  0.9400 59.783  1.4527  59.783  1.4527  59.783  1.4527  77.294  0.9400 77.294  0.9400 -0.000000      0.000000  
1 1 1 0  9  30 o 155.362 1.3627 241.559 4.2334  241.559 4.2334  241.559 4.2334  155.362 1.3627 155.362 1.3627 -0.000000      0.000000  
1 1 1 0  9  31 o 46.063  1.0010 21.255  0.9212  21.255  0.9212  21.255  0.9212  46.063  1.0010 46.063  1.0010 -0.000000      0.000000  
1 1 1 0  9  32 o 84.932  1.1501 72.208  1.9527  72.208  1.9527  72.208  1.9527  84.932  1.1501 84.932  1.1501 0.000000       0.000000  
1 1 1 0  9  33 o 41.750  1.5921 17.523  1.3251  17.523  1.3251  17.523  1.3251  41.750  1.5921 41.750  1.5921 0.000000       0.000000  
1 1 1 0  9  34 o 19.306  2.3348 3.8973  0.8796  3.8973  0.8796  3.8973  0.8796  19.306  2.3348 19.306  2.3348 0.000000       0.000000  
1 1 1 0  9  35 o 176.941 2.1731 313.947 7.6878  313.947 7.6878  313.947 7.6878  176.941 2.1731 176.941 2.1731 -0.000000      0.000000  
1 1 1 0  9  36 o 93.371  1.0733 87.271  2.0037  87.271  2.0037  87.271  2.0037  93.371  1.0733 93.371  1.0733 -0.000000      0.000000  
1 1 1 0  9  37 o 11.433  3.8688 1.7009  0.7898  1.7009  0.7898  1.7009  0.7898  11.433  3.8688 11.433  3.8688 -0.000000      0.000000  
1 1 1 0  9  38 o 8.2609  4.0420 1.0229  0.7836  1.0229  0.7836  1.0229  0.7836  8.2609  4.0420 8.2609  4.0420 0.000000       0.000000  
1 1 1 0  9  39 o 51.229  1.1069 26.315  1.1329  26.315  1.1329  26.315  1.1329  51.229  1.1069 51.229  1.1069 -0.000000      0.000000  
1 1 1 0  9  40 f 62.335  1.0628 38.960  1.3241  38.960  1.3241  38.960  1.3241  62.335  1.0628 62.335  1.0628 0.000000       0.000000  
1 1 1 0  9  41 o 14.013  3.1916 2.2751  0.7783  2.2751  0.7783  2.2751  0.7783  14.013  3.1916 14.013  3.1916 -0.000000      0.000000  
1 1 1 0  9  42 o 8.5759  3.9619 1.1142  0.7435  1.1142  0.7435  1.1142  0.7435  8.5759  3.9619 8.5759  3.9619 -0.000000      0.000000  
1 1 1 0  9  43 o 5.1426  3.2884 0.1412  0.7319  0.1412  0.7319  0.1412  0.7319  5.1426  3.2884 5.1426  3.2884 0.000000       0.000000  
1 1 1 0  9  44 o 34.774  1.3395 12.248  0.9286  12.248  0.9286  12.248  0.9286  34.774  1.3395 34.774  1.3395 -0.000000      0.000000  
1 1 1 0  9  45 o 45.933  1.1605 21.324  1.0646  21.324  1.0646  21.324  1.0646  45.933  1.1605 45.933  1.1605 -0.000000      0.000000  
1 1 1 0  9  46 o 5.4907  3.4197 0.3296  0.7382  0.3296  0.7382  0.3296  0.7382  5.4907  3.4197 5.4907  3.4197 0.000000       0.000000  
1 1 1 0  9  47 o 9.0799  4.6009 1.4734  1.0304  1.4734  1.0304  1.4734  1.0304  9.0799  4.6009 9.0799  4.6009 0.000000       0.000000  
1 1 1 0  9  48 o 15.657  3.4349 3.0605  0.9404  3.0605  0.9404  3.0605  0.9404  15.657  3.4349 15.657  3.4349 0.000000       0.000000  
1 1 1 0  9  49 o 6.4618  4.0974 0.6670  1.1156  0.6670  1.1156  0.6670  1.1156  6.4618  4.0974 6.4618  4.0974 0.000000       0.000000  
1 1 1 0  10 0  f 242.030 2.7310 586.084 13.216  586.084 13.216  586.084 13.216  242.030 2.7310 242.030 2.7310 -0.000000      0.000000  
1 1 1 0  10 1  o 147.200 1.2182 216.733 3.5858  216.733 3.5858  216.733 3.5858  147.200 1.2182 147.200 1.2182 0.000000       0.000000  
1 1 1 0  10 2  o 309.681 2.4513 959.404 15.180  959.404 15.180  959.404 15.180  309.681 2.4513 309.681 2.4513 0.000000       0.000000  
1 1 1 0  10 3  o 43.175  0.6166 18.652  0.5321  18.652  0.5321  18.652  0.5321  43.175  0.6166 43.175  0.6166 -0.000000      0.000000  
1 1 1 0  10 4  o 318.642 2.5205 1015.78 16.061  1015.78 16.061  1015.78 16.061  318.642 2.5205 318.642 2.5205 0.000000       0.000000  
1 1 1 0  10 5  o 31.979  0.6456 10.239  0.4125  10.239  0.4125  10.239  0.4125  31.979  0.6456 31.979  0.6456 -0.000000      0.000000  
1 1 1 0  10 6  o 130.969 1.1058 171.575 2.8960  171.575 2.8960  171.575 2.8960  130.969 1.1058 130.969 1.1058 -0.000000      0.000000  
1 1 1 0  10 7  o 122.534 1.0506 150.186 2.5741  150.186 2.5741  150.186 2.5741  122.534 1.0506 122.534 1.0506 0.000000       0.000000  
1 1 1 0  10 8  o 42.549  0.6548 18.117  0.5570  18.117  0.5570  18.117  0.5570  42.549  0.6548 42.549  0.6548 -0.000000      0.000000  
1 1 1 0  10 9  f 186.249 1.5182 346.986 5.6545  346.986 5.6545  346.986 5.6545  186.249 1.5182 186.249 1.5182 -0.000000      0.000000  
1 1 1 0  10 10 o 172.662 1.4200 298.201 4.9028  298.201 4.9028  298.201 4.9028  172.662 1.4200 172.662 1.4200 0.000000       0.000000  
1 1 1 0  10 11 o 152.302 1.2763 232.017 3.8872  232.017 3.8872  232.017 3.8872  152.302 1.2763 152.302 1.2763 -0.000000      0.000000  
1 1 1 0  10 12 o 220.739 1.7842 487.383 7.8756  487.383 7.8756  487.383 7.8756  220.739 1.7842 220.739 1.7842 0.000000       0.000000  
1 1 1 0  10 13 o 89.672  1.0044 80.443  1.8008  80.443  1.8008  80.443  1.8008  89.672  1.0044 89.672  1.0044 0.000000       0.000000  
1 1 1 0  10 14 o 242.265 2.7512 587.238 13.327  587.238 13.327  587.238 13.327  242.265 2.7512 242.265 2.7512 -0.000000      0.000000  
1 1 1 0  10 15 o 326.754 2.9923 1068.14 19.551  1068.14 19.551  1068.14 19.551  326.754 2.9923 326.754 2.9923 -0.000000      0.000000  
1 1 1 0  10 16 o 261.824 2.9834 685.921 15.618  685.921 15.618  685.921 15.618  261.824 2.9834 261.824 2.9834 0.000000       0.000000  
1 1 1 0  10 17 o 313.680 3.5458 984.643 22.239  984.643 22.239  984.643 22.239  313.680 3.5458 313.680 3.5458 0.000000       0.000000  
1 1 1 0  10 18 o 57.427  0.9598 33.007  1.1017  33.007  1.1017  33.007  1.1017  57.427  0.9598 57.427  0.9598 0.000000       0.000000  
1 1 1 0  10 19 o 88.205  0.9425 77.831  1.6622  77.831  1.6622  77.831  1.6622  88.205  0.9425 88.205  0.9425 -0.000000      0.000000  
1 1 1 0  10 20 o 192.519 1.6036 370.749 6.1734  370.749 6.1734  370.749 6.1734  192.519 1.6036 192.519 1.6036 -0.000000      0.000000  
1 1 1 0  10 21 o 36.899  1.1414 13.655  0.8405  13.655  0.8405  13.655  0.8405  36.899  1.1414 36.899  1.1414 -0.000000      0.000000  
1 1 1 0  10 22 o 20.676  1.8679 4.3795  0.7605  4.3795  0.7605  4.3795  0.7605  20.676  1.8679 20.676  1.8679 -0.000000      0.000000  
1 1 1 0  10 23 o 385.197 3.0615 1484.97 23.582  1484.97 23.582  1484.97 23.582  385.197 3.0615 385.197 3.0615 0.000000       0.000000  
1 1 1 0  10 24 o 48.973  0.9896 24.015  0.9684  24.015  0.9684  24.015  0.9684  48.973  0.9896 48.973  0.9896 0.000000       0.000000  
1 1 1 0  10 25 o 94.246  1.1309 88.874  2.1310  88.874  2.1310  88.874  2.1310  94.246  1.1309 94.246  1.1309 0.000000       0.000000  
1 1 1 0  10 26 o 73.210  1.1023 53.643  1.6132  53.643  1.6132  53.643  1.6132  73.210  1.1023 73.210  1.1023 -0.000000      0.000000  
1 1 1 0  10 27 o 113.652 1.1087 129.232 2.5196  129.232 2.5196  129.232 2.5196  113.652 1.1087 113.652 1.1087 0.000000       0.000000  
1 1 1 0  10 28 o 70.836  0.9617 50.214  1.3620  50.214  1.3620  50.214  1.3620  70.836  0.9617 70.836  0.9617 0.000000       0.000000  
1 1 1 0  10 29 o 91.337  1.0199 83.480  1.8626  83.480  1.8626  83.480  1.8626  91.337  1.0199 91.337  1.0199 -0.000000      0.000000  
1 1 1 0  10 30 o 28.759  1.4236 8.3365  0.8146  8.3365  0.8146  8.3365  0.8146  28.759  1.4236 28.759  1.4236 -0.000000      0.000000  
1 1 1 0  10 31 o 83.234  1.0239 69.334  1.7039  69.334  1.7039  69.334  1.7039  83.234  1.0239 83.234  1.0239 -0.000000      0.000000  
1 1 1 0  10 32 o 12.535  4.4516 2.0800  1.0139  2.0800  1.0139  2.0800  1.0139  12.535  4.4516 12.535  4.4516 0.000000       0.000000  
1 1 1 0  10 33 o 72.870  1.1510 53.167  1.6765  53.167  1.6765  53.167  1.6765  72.870  1.1510 72.870  1.1510 0.000000       0.000000  
1 1 1 0  10 34 o 4.5265  3.1623 -0.8439 0.9979  -0.8439 0.9979  -0.8439 0.9979  4.5265  3.1623 4.5265  3.1623 0.000000       0.000000  
1 1 1 0  10 35 o 22.537  2.7202 5.3187  1.1964  5.3187  1.1964  5.3187  1.1964  22.537  2.7202 22.537  2.7202 -0.000000      0.000000  
1 1 1 0  10 36 o 21.704  1.9470 4.8344  0.8323  4.8344  0.8323  4.8344  0.8323  21.704  1.9470 21.704  1.9470 0.000000       0.000000  
1 1 1 0  10 37 o 50.829  1.1092 25.898  1.1264  25.898  1.1264  25.898  1.1264  50.829  1.1092 50.829  1.1092 0.000000       0.000000  
1 1 1 0  10 38 o 72.728  1.0383 52.984  1.5095  52.984  1.5095  52.984  1.5095  72.728  1.0383 72.728  1.0383 0.000000       0.000000  
1 1 1 0  10 39 o 55.205  1.0810 30.555  1.1925  30.555  1.1925  30.555  1.1925  55.205  1.0810 55.205  1.0810 0.000000       0.000000  
1 1 1 0  10 40 o 7.1437  3.8925 0.7510  0.7768  0.7510  0.7768  0.7510  0.7768  7.1437  3.8925 7.1437  3.8925 0.000000       0.000000  
1 1 1 0  10 41 o 14.251  3.1099 2.3313  0.7756  2.3313  0.7756  2.3313  0.7756  14.251  3.1099 14.251  3.1099 0.000000       0.000000  
1 1 1 0  10 42 o 48.706  1.0955 23.852  1.0659  23.852  1.0659  23.852  1.0659  48.706  1.0955 48.706  1.0955 -0.000000      0.000000  
1 1 1 0  10 43 o 32.728  1.3533 10.848  0.8825  10.848  0.8825  10.848  0.8825  32.728  1.3533 32.728  1.3533 0.000000       0.000000  
1 1 1 0  10 44 o 7.1495  3.8203 0.8066  0.7365  0.8066  0.7365  0.8066  0.7365  7.1495  3.8203 7.1495  3.8203 0.000000       0.000000  
1 1 1 0  10 45 f 8.9451  3.9277 1.2482  0.7290  1.2482  0.7290  1.2482  0.7290  8.9451  3.9277 8.9451  3.9277 0.000000       0.000000  
1 1 1 0  10 46 o 25.814  1.6552 6.9008  0.8473  6.9008  0.8473  6.9008  0.8473  25.814  1.6552 25.814  1.6552 -0.000000      0.000000  
1 1 1 0  10 47 o 3.6284  2.6527 -1.6993 1.0127  -1.6993 1.0127  -1.6993 1.0127  3.6284  2.6527 3.6284  2.6527 0.000000       0.000000  
1 1 1 0  10 48 o 8.8309  4.0735 1.3337  0.7859  1.3337  0.7859  1.3337  0.7859  8.8309  4.0735 8.8309  4.0735 -0.000000      0.000000  
1 1 1 0  10 49 o 11.591  4.7799 2.3557  1.0929  2.3557  1.0929  2.3557  1.0929  11.591  4.7799 11.591  4.7799 0.000000       0.000000  
1 1 1 0  11 1  o 59.678  0.6734 35.628  0.8035  35.628  0.8035  35.628  0.8035  59.678  0.6734 59.678  0.6734 0.000000       0.000000  
1 1 1 0  11 2  o 105.260 0.9338 110.827 1.9656  110.827 1.9656  110.827 1.9656  105.260 0.9338 105.260 0.9338 -0.000000      0.000000  
1 1 1 0  11 3  o 312.339 2.4756 976.017 15.463  976.017 15.463  976.017 15.463  312.339 2.4756 312.339 2.4756 -0.000000      0.000000  
1 1 1 0  11 4  o 111.760 0.9789 124.937 2.1876  124.937 2.1876  124.937 2.1876  111.760 0.9789 111.760 0.9789 -0.000000      0.000000  
1 1 1 0  11 5  o 88.114  0.9575 77.671  1.6869  77.671  1.6869  77.671  1.6869  88.114  0.9575 88.114  0.9575 0.000000       0.000000  
1 1 1 0  11 6  o 499.537 3.9281 2497.47 39.239  2497.47 39.239  2497.47 39.239  499.537 3.9281 499.537 3.9281 -0.000000      0.000000  
1 1 1 0  11 7  o 108.426 0.9651 117.595 2.0925  117.595 2.0925  117.595 2.0925  108.426 0.9651 108.426 0.9651 -0.000000      0.000000  
1 1 1 0  11 8  o 366.079 2.8927 1340.76 21.176  1340.76 21.176  1340.76 21.176  366.079 2.8927 366.079 2.8927 -0.000000      0.000000  
1 1 1 0  11 9  o 135.353 1.3283 183.267 3.5951  183.267 3.5951  183.267 3.5951  135.353 1.3283 135.353 1.3283 -0.000000      0.000000  
1 1 1 0  11 10 o 182.002 1.4943 331.329 5.4386  331.329 5.4386  331.329 5.4386  182.002 1.4943 182.002 1.4943 0.000000       0.000000  
1 1 1 0  11 11 o 445.247 3.5071 1983.26 31.226  1983.26 31.226  1983.26 31.226  445.247 3.5071 445.247 3.5071 -0.000000      0.000000  
1 1 1 0  11 12 o 316.931 2.5216 1004.76 15.981  1004.76 15.981  1004.76 15.981  316.931 2.5216 316.931 2.5216 0.000000       0.000000  
1 1 1 0  11 13 o 377.863 4.2233 1428.83 31.907  1428.83 31.907  1428.83 31.907  377.863 4.2233 377.863 4.2233 -0.000000      0.000000  
1 1 1 0  11 14 o 400.129 3.6529 1601.86 29.227  1601.86 29.227  1601.86 29.227  400.129 3.6529 400.129 3.6529 -0.000000      0.000000  
1 1 1 0  11 16 f 185.517 2.1855 344.351 8.1066  344.351 8.1066  344.351 8.1066  185.517 2.1855 185.517 2.1855 0.000000       0.000000  
1 1 1 0  11 17 o 257.026 2.0731 660.834 10.655  660.834 10.655  660.834 10.655  257.026 2.0731 257.026 2.0731 0.000000       0.000000  
1 1 1 0  11 18 o 390.013 3.0905 1521.82 24.104  1521.82 24.104  1521.82 24.104  390.013 3.0905 390.013 3.0905 0.000000       0.000000  
1 1 1 0  11 19 o 42.586  1.0246 18.168  0.8715  18.168  0.8715  18.168  0.8715  42.586  1.0246 42.586  1.0246 -0.000000      0.000000  
1 1 1 0  11 20 o 87.002  0.9667 75.725  1.6816  75.725  1.6816  75.725  1.6816  87.002  0.9667 87.002  0.9667 -0.000000      0.000000  
1 1 1 0  11 21 f 589.941 4.6437 3485.07 54.783  3485.07 54.783  3485.07 54.783  589.941 4.6437 589.941 4.6437 -0.000000      0.000000  
1 1 1 0  11 22 o 379.654 3.0183 1442.44 22.915  1442.44 22.915  1442.44 22.915  379.654 3.0183 379.654 3.0183 0.000000       0.000000  
1 1 1 0  11 23 o 37.597  1.1258 14.175  0.8449  14.175  0.8449  14.175  0.8449  37.597  1.1258 37.597  1.1258 -0.000000      0.000000  
1 1 1 0  11 24 o 177.781 1.5100 316.196 5.3682  316.196 5.3682  316.196 5.3682  177.781 1.5100 177.781 1.5100 0.000000       0.000000  
1 1 1 0  11 25 o 222.429 1.8338 495.056 8.1564  495.056 8.1564  495.056 8.1564  222.429 1.8338 222.429 1.8338 -0.000000      0.000000  
1 1 1 0  11 26 o 26.807  1.3776 7.2449  0.7345  7.2449  0.7345  7.2449  0.7345  26.807  1.3776 26.807  1.3776 0.000000       0.000000  
1 1 1 0  11 27 o 121.821 1.1562 148.480 2.8163  148.480 2.8163  148.480 2.8163  121.821 1.1562 121.821 1.1562 0.000000       0.000000  
1 1 1 0  11 28 o 55.659  1.1505 31.029  1.2795  31.029  1.2795  31.029  1.2795  55.659  1.1505 55.659  1.1505 0.000000       0.000000  
1 1 1 0  11 29 o 25.858  1.4794 6.7557  0.7598  6.7557  0.7598  6.7557  0.7598  25.858  1.4794 25.858  1.4794 0.000000       0.000000  
1 1 1 0  11 30 o 148.977 1.3509 222.126 4.0245  222.126 4.0245  222.126 4.0245  148.977 1.3509 148.977 1.3509 -0.000000      0.000000  
1 1 1 0  11 31 o 3.7033  2.6125 -0.7095 0.7146  -0.7095 0.7146  -0.7095 0.7146  3.7033  2.6125 3.7033  2.6125 -0.000000      0.000000  
1 1 1 0  11 32 o 77.828  1.3979 60.677  2.1744  60.677  2.1744  60.677  2.1744  77.828  1.3979 77.828  1.3979 -0.000000      0.000000  
1 1 1 0  11 33 o 18.818  2.1413 3.6837  0.7880  3.6837  0.7880  3.6837  0.7880  18.818  2.1413 18.818  2.1413 0.000000       0.000000  
1 1 1 0  11 34 o 41.261  1.8394 17.152  1.5114  17.152  1.5114  17.152  1.5114  41.261  1.8394 41.261  1.8394 -0.000000      0.000000  
1 1 1 0  11 35 o 180.221 1.8400 325.526 6.6307  325.526 6.6307  325.526 6.6307  180.221 1.8400 180.221 1.8400 -0.000000      0.000000  
1 1 1 0  11 36 o 60.209  1.1050 36.321  1.3296  36.321  1.3296  36.321  1.3296  60.209  1.1050 60.209  1.1050 0.000000       0.000000  
1 1 1 0  11 37 o 71.976  1.0794 51.893  1.5531  51.893  1.5531  51.893  1.5531  71.976  1.0794 71.976  1.0794 0.000000       0.000000  
1 1 1 0  11 38 o 68.016  1.0927 46.354  1.4855  46.354  1.4855  46.354  1.4855  68.016  1.0927 68.016  1.0927 -0.000000      0.000000  
1 1 1 0  11 39 o 21.294  2.1043 4.6940  0.8802  4.6940  0.8802  4.6940  0.8802  21.294  2.1043 21.294  2.1043 0.000000       0.000000  
1 1 1 0  11 40 o 5.8601  3.6100 0.3219  0.8054  0.3219  0.8054  0.3219  0.8054  5.8601  3.6100 5.8601  3.6100 0.000000       0.000000  
1 1 1 0  11 41 o 22.993  1.8654 5.4340  0.8468  5.4340  0.8468  5.4340  0.8468  22.993  1.8654 22.993  1.8654 -0.000000      0.000000  
1 1 1 0  11 42 o 4.9205  3.2310 -0.0167 0.7692  -0.0167 0.7692  -0.0167 0.7692  4.9205  3.2310 4.9205  3.2310 -0.000000      0.000000  
1 1 1 0  11 43 o 6.0306  3.6060 0.4615  0.7557  0.4615  0.7557  0.4615  0.7557  6.0306  3.6060 6.0306  3.6060 -0.000000      0.000000  
1 1 1 0  11 44 o 8.7921  4.0313 1.2091  0.7691  1.2091  0.7691  1.2091  0.7691  8.7921  4.0313 8.7921  4.0313 -0.000000      0.000000  
1 1 1 0  11 45 o 6.2788  3.7096 0.5795  0.7840  0.5795  0.7840  0.5795  0.7840  6.2788  3.7096 6.2788  3.7096 0.000000       0.000000  
1 1 1 0  11 46 o 3.9725  2.7958 -0.6229 0.8092  -0.6229 0.8092  -0.6229 0.8092  3.9725  2.7958 3.9725  2.7958 -0.000000      0.000000  
1 1 1 0  11 47 o 5.7700  3.7875 0.2217  1.0559  0.2217  1.0559  0.2217  1.0559  5.7700  3.7875 5.7700  3.7875 -0.000000      0.000000  
1 1 1 0  11 48 f 6.0946  3.6805 0.5960  0.8024  0.5960  0.8024  0.5960  0.8024  6.0946  3.6805 6.0946  3.6805 0.000000       0.000000  
1 1 1 0  11 49 o 4.9313  3.4285 -0.3342 1.1340  -0.3342 1.1340  -0.3342 1.1340  4.9313  3.4285 4.9313  3.4285 0.000000       0.000000  
1 1 1 0  12 0  o 366.625 4.0999 1345.14 30.054  1345.14 30.054  1345.14 30.054  366.625 4.0999 366.625 4.0999 -0.000000      0.000000  
1 1 1 0  12 1  o 83.361  0.8131 69.513  1.3553  69.513  1.3553  69.513  1.3553  83.361  0.8131 83.361  0.8131 0.000000       0.000000  
1 1 1 0  12 2  o 255.654 2.0453 653.832 10.456  653.832 10.456  653.832 10.456  255.654 2.0453 255.654 2.0453 -0.000000      0.000000  
1 1 1 0  12 3  o 99.800  0.9114 99.629  1.8188  99.629  1.8188  99.629  1.8188  99.800  0.9114 99.800  0.9114 -0.000000      0.000000  
1 1 1 0  12 4  o 9.3742  2.4276 1.0371  0.3926  1.0371  0.3926  1.0371  0.3926  9.3742  2.4276 9.3742  2.4276 -0.000000      0.000000  
1 1 1 0  12 5  o 432.654 3.4090 1873.02 29.494  1873.02 29.494  1873.02 29.494  432.654 3.4090 432.654 3.4090 0.000000       0.000000  
1 1 1 0  12 6  o 483.774 3.8058 2341.87 36.818  2341.87 36.818  2341.87 36.818  483.774 3.8058 483.774 3.8058 -0.000000      0.000000  
1 1 1 0  12 7  o 425.241 3.3533 1809.17 28.515  1809.17 28.515  1809.17 28.515  425.241 3.3533 425.241 3.3533 0.000000       0.000000  
1 1 1 0  12 8  o 12.868  1.5627 1.7283  0.3924  1.7283  0.3924  1.7283  0.3924  12.868  1.5627 12.868  1.5627 0.000000       0.000000  
1 1 1 0  12 9  o 263.621 2.1110 695.154 11.128  695.154 11.128  695.154 11.128  263.621 2.1110 263.621 2.1110 0.000000       0.000000  
1 1 1 0  12 10 o 445.226 3.5093 1983.06 31.244  1983.06 31.244  1983.06 31.244  445.226 3.5093 445.226 3.5093 -0.000000      0.000000  
1 1 1 0  12 12 o 651.864 7.2350 4255.16 94.299  4255.16 94.299  4255.16 94.299  651.864 7.2350 651.864 7.2350 -0.000000      0.000000  
1 1 1 0  12 13 o 228.535 2.6087 522.556 11.920  522.556 11.920  522.556 11.920  228.535 2.6087 228.535 2.6087 -0.000000      0.000000  
1 1 1 0  12 14 o 270.118 2.5097 729.928 13.556  729.928 13.556  729.928 13.556  270.118 2.5097 270.118 2.5097 0.000000       0.000000  
1 1 1 0  12 15 o 155.908 1.9164 243.207 5.9736  243.207 5.9736  243.207 5.9736  155.908 1.9164 155.908 1.9164 -0.000000      0.000000  
1 1 1 0  12 16 o 181.024 1.7454 327.816 6.3179  327.816 6.3179  327.816 6.3179  181.024 1.7454 181.024 1.7454 -0.000000      0.000000  
1 1 1 0  12 17 o 155.308 1.8716 241.337 5.8116  241.337 5.8116  241.337 5.8116  155.308 1.8716 155.308 1.8716 -0.000000      0.000000  
1 1 1 0  12 18 o 140.619 1.2406 197.793 3.4885  197.793 3.4885  197.793 3.4885  140.619 1.2406 140.619 1.2406 -0.000000      0.000000  
1 1 1 0  12 19 o 551.426 4.3437 3043.77 47.898  3043.77 47.898  3043.77 47.898  551.426 4.3437 551.426 4.3437 0.000000       0.000000  
1 1 1 0  12 20 o 429.096 3.3973 1842.74 29.151  1842.74 29.151  1842.74 29.151  429.096 3.3973 429.096 3.3973 -0.000000      0.000000  
1 1 1 0  12 21 o 288.231 2.3199 831.188 13.371  831.188 13.371  831.188 13.371  288.231 2.3199 288.231 2.3199 0.000000       0.000000  
1 1 1 0  12 22 o 377.123 2.9993 1423.42 22.619  1423.42 22.619  1423.42 22.619  377.123 2.9993 377.123 2.9993 -0.000000      0.000000  
1 1 1 0  12 23 o 83.910  1.0932 70.452  1.8340  70.452  1.8340  70.452  1.8340  83.910  1.0932 83.910  1.0932 0.000000       0.000000  
1 1 1 0  12 24 o 25.039  1.4660 6.3354  0.7289  6.3354  0.7289  6.3354  0.7289  25.039  1.4660 25.039  1.4660 0.000000       0.000000  
1 1 1 0  12 25 o 136.161 1.2375 185.487 3.3693  185.487 3.3693  185.487 3.3693  136.161 1.2375 136.161 1.2375 0.000000       0.000000  
1 1 1 0  12 26 o 192.713 1.6277 371.630 6.2726  371.630 6.2726  371.630 6.2726  192.713 1.6277 192.713 1.6277 0.000000       0.000000  
1 1 1 0  12 27 o 76.159  0.9650 58.041  1.4694  58.041  1.4694  58.041  1.4694  76.159  0.9650 76.159  0.9650 -0.000000      0.000000  
1 1 1 0  12 28 o 99.761  1.0561 99.587  2.1066  99.587  2.1066  99.587  2.1066  99.761  1.0561 99.761  1.0561 0.000000       0.000000  
1 1 1 0  12 29 o 37.490  1.2723 14.110  0.9515  14.110  0.9515  14.110  0.9515  37.490  1.2723 37.490  1.2723 -0.000000      0.000000  
1 1 1 0  12 30 o 57.114  0.9972 32.660  1.1384  32.660  1.1384  32.660  1.1384  57.114  0.9972 57.114  0.9972 -0.000000      0.000000  
1 1 1 0  12 31 o 117.059 1.6126 137.245 3.7738  137.245 3.7738  137.245 3.7738  117.059 1.6126 117.059 1.6126 0.000000       0.000000  
1 1 1 0  12 32 o 18.792  2.9846 3.7424  1.0535  3.7424  1.0535  3.7424  1.0535  18.792  2.9846 18.792  2.9846 0.000000       0.000000  
1 1 1 0  12 33 o 29.823  1.7257 8.9957  1.0221  8.9957  1.0221  8.9957  1.0221  29.823  1.7257 29.823  1.7257 0.000000       0.000000  
1 1 1 0  12 34 o 13.170  4.9933 2.3700  1.2294  2.3700  1.2294  2.3700  1.2294  13.170  4.9933 13.170  4.9933 0.000000       0.000000  
1 1 1 0  12 35 o 12.745  3.8970 2.0308  0.8660  2.0308  0.8660  2.0308  0.8660  12.745  3.8970 12.745  3.8970 0.000000       0.000000  
1 1 1 0  12 36 o 60.711  1.1096 36.931  1.3463  36.931  1.3463  36.931  1.3463  60.711  1.1096 60.711  1.1096 -0.000000      0.000000  
1 1 1 0  12 37 o 61.290  1.1094 37.646  1.3589  37.646  1.3589  37.646  1.3589  61.290  1.1094 61.290  1.1094 0.000000       0.000000  
1 1 1 0  12 38 o 60.105  1.1176 36.214  1.3425  36.214  1.3425  36.214  1.3425  60.105  1.1176 60.105  1.1176 0.000000       0.000000  
1 1 1 0  12 39 o 49.716  1.1803 24.814  1.1721  24.814  1.1721  24.814  1.1721  49.716  1.1803 49.716  1.1803 -0.000000      0.000000  
1 1 1 0  12 40 o 35.693  1.3596 12.845  0.9675  12.845  0.9675  12.845  0.9675  35.693  1.3596 35.693  1.3596 0.000000       0.000000  
1 1 1 0  12 41 o 9.1589  4.0253 1.2478  0.7657  1.2478  0.7657  1.2478  0.7657  9.1589  4.0253 9.1589  4.0253 0.000000       0.000000  
1 1 1 0  12 42 o 5.8367  3.5543 0.3830  0.7624  0.3830  0.7624  0.3830  0.7624  5.8367  3.5543 5.8367  3.5543 -0.000000      0.000000  
1 1 1 0  12 43 o 20.194  2.0677 4.2847  0.8194  4.2847  0.8194  4.2847  0.8194  20.194  2.0677 20.194  2.0677 -0.000000      0.000000  
1 1 1 0  12 44 o 16.641  2.5800 3.0189  0.8121  3.0189  0.8121  3.0189  0.8121  16.641  2.5800 16.641  2.5800 0.000000       0.000000  
1 1 1 0  12 45 o 7.8046  3.9812 1.0162  0.7745  1.0162  0.7745  1.0162  0.7745  7.8046  3.9812 7.8046  3.9812 0.000000       0.000000  
1 1 1 0  12 46 o 16.547  3.2374 3.2441  0.9560  3.2441  0.9560  3.2441  0.9560  16.547  3.2374 16.547  3.2374 -0.000000      0.000000  
1 1 1 0  12 47 f 3.6624  2.6421 -1.0325 0.8631  -1.0325 0.8631  -1.0325 0.8631  3.6624  2.6421 3.6624  2.6421 0.000000       0.000000  
1 1 1 0  12 48 o 8.6303  4.0993 1.3376  0.7996  1.3376  0.7996  1.3376  0.7996  8.6303  4.0993 8.6303  4.0993 -0.000000      0.000000  
1 1 1 0  12 49 o 4.3312  3.1128 -0.9556 1.1540  -0.9556 1.1540  -0.9556 1.1540  4.3312  3.1128 4.3312  3.1128 0.000000       0.000000  
1 1 1 0  13 1  o 24.671  0.8907 6.1104  0.4382  6.1104  0.4382  6.1104  0.4382  24.671  0.8907 24.671  0.8907 0.000000       0.000000  
1 1 1 0  13 2  f 117.207 1.0381 137.411 2.4330  137.411 2.4330  137.411 2.4330  117.207 1.0381 117.207 1.0381 0.000000       0.000000  
1 1 1 0  13 3  o 52.358  0.7227 27.429  0.7564  27.429  0.7564  27.429  0.7564  52.358  0.7227 52.358  0.7227 -0.000000      0.000000  
1 1 1 0  13 4  o 567.594 4.4600 3223.88 50.622  3223.88 50.622  3223.88 50.622  567.594 4.4600 567.594 4.4600 0.000000       0.000000  
1 1 1 0  13 5  o 38.933  0.8554 15.180  0.6653  15.180  0.6653  15.180  0.6653  38.933  0.8554 38.933  0.8554 -0.000000      0.000000  
1 1 1 0  13 6  o 64.961  0.7590 42.217  0.9857  42.217  0.9857  42.217  0.9857  64.961  0.7590 64.961  0.7590 -0.000000      0.000000  
1 1 1 0  13 7  o 577.652 4.5392 3338.71 52.435  3338.71 52.435  3338.71 52.435  577.652 4.5392 577.652 4.5392 -0.000000      0.000000  
1 1 1 0  13 8  o 204.959 1.6720 420.188 6.8529  420.188 6.8529  420.188 6.8529  204.959 1.6720 204.959 1.6720 -0.000000      0.000000  
1 1 1 0  13 9  o 146.394 1.2479 214.364 3.6532  214.364 3.6532  214.364 3.6532  146.394 1.2479 146.394 1.2479 0.000000       0.000000  
1 1 1 0  13 10 o 148.068 1.4555 219.315 4.3094  219.315 4.3094  219.315 4.3094  148.068 1.4555 148.068 1.4555 -0.000000      0.000000  
1 1 1 0  13 11 o 70.524  1.1160 49.775  1.5733  49.775  1.5733  49.775  1.5733  70.524  1.1160 70.524  1.1160 -0.000000      0.000000  
1 1 1 0  13 12 o 243.982 2.7768 595.600 13.546  595.600 13.546  595.600 13.546  243.982 2.7768 243.982 2.7768 0.000000       0.000000  
1 1 1 0  13 13 o 209.810 1.9886 440.361 8.3429  440.361 8.3429  440.361 8.3429  209.810 1.9886 209.810 1.9886 -0.000000      0.000000  
1 1 1 0  13 14 o 110.227 1.5134 121.577 3.3350  121.577 3.3350  121.577 3.3350  110.227 1.5134 110.227 1.5134 0.000000       0.000000  
1 1 1 0  13 15 o 93.234  1.1443 86.968  2.1331  86.968  2.1331  86.968  2.1331  93.234  1.1443 93.234  1.1443 0.000000       0.000000  
1 1 1 0  13 16 o 210.882 1.7399 444.843 7.3369  444.843 7.3369  444.843 7.3369  210.882 1.7399 210.882 1.7399 0.000000       0.000000  
1 1 1 0  13 17 o 326.909 2.6077 1069.15 17.047  1069.15 17.047  1069.15 17.047  326.909 2.6077 326.909 2.6077 -0.000000      0.000000  
1 1 1 0  13 18 o 62.281  1.0238 38.823  1.2745  38.823  1.2745  38.823  1.2745  62.281  1.0238 62.281  1.0238 0.000000       0.000000  
1 1 1 0  13 19 o 105.914 1.4650 112.254 3.1019  112.254 3.1019  112.254 3.1019  105.914 1.4650 105.914 1.4650 0.000000       0.000000  
1 1 1 0  13 20 o 242.812 1.9798 589.822 9.6128  589.822 9.6128  589.822 9.6128  242.812 1.9798 242.812 1.9798 -0.000000      0.000000  
1 1 1 0  13 21 o 32.179  1.2556 10.403  0.8054  10.403  0.8054  10.403  0.8054  32.179  1.2556 32.179  1.2556 0.000000       0.000000  
1 1 1 0  13 22 f 100.931 1.0347 101.911 2.0882  101.911 2.0882  101.911 2.0882  100.931 1.0347 100.931 1.0347 0.000000       0.000000  
1 1 1 0  13 23 o 234.887 1.9242 552.046 9.0380  552.046 9.0380  552.046 9.0380  234.887 1.9242 234.887 1.9242 -0.000000      0.000000  
1 1 1 0  13 24 o 16.120  2.1131 2.6473  0.6791  2.6473  0.6791  2.6473  0.6791  16.120  2.1131 16.120  2.1131 -0.000000      0.000000  
1 1 1 0  13 25 o 113.752 1.1100 129.458 2.5247  129.458 2.5247  129.458 2.5247  113.752 1.1100 113.752 1.1100 0.000000       0.000000  
1 1 1 0  13 26 o 45.129  1.0259 20.402  0.9249  20.402  0.9249  20.402  0.9249  45.129  1.0259 45.129  1.0259 -0.000000      0.000000  
1 1 1 0  13 27 o 21.608  1.6776 4.7565  0.7164  4.7565  0.7164  4.7565  0.7164  21.608  1.6776 21.608  1.6776 -0.000000      0.000000  
1 1 1 0  13 28 o 63.121  0.9734 39.882  1.2281  39.882  1.2281  39.882  1.2281  63.121  0.9734 63.121  0.9734 0.000000       0.000000  
1 1 1 0  13 29 o 19.954  1.8467 4.0873  0.7252  4.0873  0.7252  4.0873  0.7252  19.954  1.8467 19.954  1.8467 -0.000000      0.000000  
1 1 1 0  13 30 o 65.440  1.1071 42.880  1.4480  42.880  1.4480  42.880  1.4480  65.440  1.1071 65.440  1.1071 -0.000000      0.000000  
1 1 1 0  13 31 o 70.714  1.3912 50.100  1.9659  50.100  1.9659  50.100  1.9659  70.714  1.3912 70.714  1.3912 -0.000000      0.000000  
1 1 1 0  13 32 o 30.950  1.4314 9.6482  0.8820  9.6482  0.8820  9.6482  0.8820  30.950  1.4314 30.950  1.4314 0.000000       0.000000  
1 1 1 0  13 33 o 12.328  4.2176 1.9824  0.9320  1.9824  0.9320  1.9824  0.9320  12.328  4.2176 12.328  4.2176 -0.000000      0.000000  
1 1 1 0  13 34 f 97.199  1.6117 94.696  3.1312  94.696  3.1312  94.696  3.1312  97.199  1.6117 97.199  1.6117 -0.000000      0.000000  
1 1 1 0  13 35 o 58.027  1.1121 33.738  1.2895  33.738  1.2895  33.738  1.2895  58.027  1.1121 58.027  1.1121 -0.000000      0.000000  
1 1 1 0  13 36 o 133.001 1.2931 177.193 3.4390  177.193 3.4390  177.193 3.4390  133.001 1.2931 133.001 1.2931 0.000000       0.000000  
1 1 1 0  13 37 o 10.378  4.2242 1.5227  0.8568  1.5227  0.8568  1.5227  0.8568  10.378  4.2242 10.378  4.2242 -0.000000      0.000000  
1 1 1 0  13 38 o 43.014  1.2660 18.591  1.0870  18.591  1.0870  18.591  1.0870  43.014  1.2660 43.014  1.2660 -0.000000      0.000000  
1 1 1 0  13 39 o 7.3103  3.9586 0.7929  0.7994  0.7929  0.7994  0.7929  0.7994  7.3103  3.9586 7.3103  3.9586 0.000000       0.000000  
1 1 1 0  13 40 o 9.3674  4.0723 1.2916  0.7839  1.2916  0.7839  1.2916  0.7839  9.3674  4.0723 9.3674  4.0723 0.000000       0.000000  
1 1 1 0  13 41 o 30.656  1.4617 9.5312  0.8919  9.5312  0.8919  9.5312  0.8919  30.656  1.4617 30.656  1.4617 -0.000000      0.000000  
1 1 1 0  13 42 o 4.4664  3.0081 -0.2103 0.7445  -0.2103 0.7445  -0.2103 0.7445  4.4664  3.0081 4.4664  3.0081 0.000000       0.000000  
1 1 1 0  13 43 o 51.371  1.1493 26.607  1.1795  26.607  1.1795  26.607  1.1795  51.371  1.1493 51.371  1.1493 0.000000       0.000000  
1 1 1 0  13 44 o 6.4890  3.7618 0.6446  0.7820  0.6446  0.7820  0.6446  0.7820  6.4890  3.7618 6.4890  3.7618 0.000000       0.000000  
1 1 1 0  13 45 o 9.2124  4.0903 1.3618  0.7907  1.3618  0.7907  1.3618  0.7907  9.2124  4.0903 9.2124  4.0903 0.000000       0.000000  
1 1 1 0  13 46 o 6.2420  3.9628 0.4494  1.0463  0.4494  1.0463  0.4494  1.0463  6.2420  3.9628 6.2420  3.9628 0.000000       0.000000  
1 1 1 0  13 47 o 4.5313  3.0604 -0.1160 0.7803  -0.1160 0.7803  -0.1160 0.7803  4.5313  3.0604 4.5313  3.0604 -0.000000      0.000000  
1 1 1 0  13 48 o 4.7501  3.2496 -0.1522 0.9237  -0.1522 0.9237  -0.1522 0.9237  4.7501  3.2496 4.7501  3.2496 0.000000       0.000000  
1 1 1 0  14 0  o 756.947 8.3963 5735.88 127.076 5735.88 127.076 5735.88 127.076 756.947 8.3963 756.947 8.3963 -0.000000      0.000000  
1 1 1 0  14 1  o 433.789 3.4235 1882.52 29.697  1882.52 29.697  1882.52 29.697  433.789 3.4235 433.789 3.4235 0.000000       0.000000  
1 1 1 0  14 2  f 238.946 1.9279 571.104 9.2121  571.104 9.2121  571.104 9.2121  238.946 1.9279 238.946 1.9279 -0.000000      0.000000  
1 1 1 0  14 3  o 77.040  0.8198 59.373  1.2628  59.373  1.2628  59.373  1.2628  77.040  0.8198 77.040  0.8198 -0.000000      0.000000  
1 1 1 0  14 4  o 162.293 1.3628 263.456 4.4227  263.456 4.4227  263.456 4.4227  162.293 1.3628 162.293 1.3628 -0.000000      0.000000  
1 1 1 0  14 5  o 79.922  0.8379 63.897  1.3391  63.897  1.3391  63.897  1.3391  79.922  0.8379 79.922  0.8379 -0.000000      0.000000  
1 1 1 0  14 6  o 24.462  1.1833 6.0261  0.5761  6.0261  0.5761  6.0261  0.5761  24.462  1.1833 24.462  1.1833 -0.000000      0.000000  
1 1 1 0  14 7  o 303.253 2.4184 919.896 14.666  919.896 14.666  919.896 14.666  303.253 2.4184 303.253 2.4184 -0.000000      0.000000  
1 1 1 0  14 8  o 78.974  1.1841 62.413  1.8693  62.413  1.8693  62.413  1.8693  78.974  1.1841 78.974  1.1841 -0.000000      0.000000  
1 1 1 0  14 9  o 84.956  1.2209 72.223  2.0735  72.223  2.0735  72.223  2.0735  84.956  1.2209 84.956  1.2209 -0.000000      0.000000  
1 1 1 0  14 10 o 260.692 2.9614 679.988 15.436  679.988 15.436  679.988 15.436  260.692 2.9614 260.692 2.9614 0.000000       0.000000  
1 1 1 0  14 11 o 257.754 2.9402 664.753 15.153  664.753 15.153  664.753 15.153  257.754 2.9402 257.754 2.9402 0.000000       0.000000  
1 1 1 0  14 12 o 86.842  1.0637 75.451  1.8468  75.451  1.8468  75.451  1.8468  86.842  1.0637 86.842  1.0637 0.000000       0.000000  
1 1 1 0  14 13 o 83.305  1.3366 69.453  2.2256  69.453  2.2256  69.453  2.2256  83.305  1.3366 83.305  1.3366 -0.000000      0.000000  
1 1 1 0  14 14 o 236.527 2.7415 559.794 12.965  559.794 12.965  559.794 12.965  236.527 2.7415 236.527 2.7415 0.000000       0.000000  
1 1 1 0  14 15 o 66.516  0.9049 44.269  1.2033  44.269  1.2033  44.269  1.2033  66.516  0.9049 66.516  0.9049 0.000000       0.000000  
1 1 1 0  14 16 o 65.045  0.9249 42.336  1.2027  42.336  1.2027  42.336  1.2027  65.045  0.9249 65.045  0.9249 -0.000000      0.000000  
1 1 1 0  14 17 o 23.394  1.5970 5.5494  0.7401  5.5494  0.7401  5.5494  0.7401  23.394  1.5970 23.394  1.5970 0.000000       0.000000  
1 1 1 0  14 18 o 92.835  1.1402 86.228  2.1163  86.228  2.1163  86.228  2.1163  92.835  1.1402 92.835  1.1402 0.000000       0.000000  
1 1 1 0  14 19 o 91.510  0.9855 83.775  1.8032  83.775  1.8032  83.775  1.8032  91.510  0.9855 91.510  0.9855 -0.000000      0.000000  
1 1 1 0  14 20 o 314.587 2.5217 990.267 15.864  990.267 15.864  990.267 15.864  314.587 2.5217 314.587 2.5217 -0.000000      0.000000  
1 1 1 0  14 21 o 246.098 2.0058 605.963 9.8710  605.963 9.8710  605.963 9.8710  246.098 2.0058 246.098 2.0058 -0.000000      0.000000  
1 1 1 0  14 22 o 27.459  1.5037 7.6091  0.8206  7.6091  0.8206  7.6091  0.8206  27.459  1.5037 27.459  1.5037 0.000000       0.000000  
1 1 1 0  14 23 o 13.531  2.8398 2.0553  0.6768  2.0553  0.6768  2.0553  0.6768  13.531  2.8398 13.531  2.8398 -0.000000      0.000000  
1 1 1 0  14 24 o 76.516  0.9484 58.582  1.4509  58.582  1.4509  58.582  1.4509  76.516  0.9484 76.516  0.9484 0.000000       0.000000  
1 1 1 0  14 25 o 175.156 1.5019 306.988 5.2604  306.988 5.2604  306.988 5.2604  175.156 1.5019 175.156 1.5019 -0.000000      0.000000  
1 1 1 0  14 26 o 93.472  1.0166 87.423  1.9000  87.423  1.9000  87.423  1.9000  93.472  1.0166 93.472  1.0166 -0.000000      0.000000  
1 1 1 0  14 27 o 21.385  1.6943 4.6625  0.7158  4.6625  0.7158  4.6625  0.7158  21.385  1.6943 21.385  1.6943 -0.000000      0.000000  
1 1 1 0  14 28 o 33.641  1.1914 11.365  0.7994  11.365  0.7994  11.365  0.7994  33.641  1.1914 33.641  1.1914 -0.000000      0.000000  
1 1 1 0  14 29 o 63.219  1.1524 40.024  1.4559  40.024  1.4559  40.024  1.4559  63.219  1.1524 63.219  1.1524 -0.000000      0.000000  
1 1 1 0  14 30 o 38.177  1.5966 14.666  1.2144  14.666  1.2144  14.666  1.2144  38.177  1.5966 38.177  1.5966 0.000000       0.000000  
1 1 1 0  14 31 o 18.470  2.4358 3.5939  0.8751  3.5939  0.8751  3.5939  0.8751  18.470  2.4358 18.470  2.4358 -0.000000      0.000000  
1 1 1 0  14 32 f 46.823  1.1247 21.974  1.0519  21.974  1.0519  21.974  1.0519  46.823  1.1247 46.823  1.1247 -0.000000      0.000000  
1 1 1 0  14 33 o 25.698  2.5290 6.8168  1.2768  6.8168  1.2768  6.8168  1.2768  25.698  2.5290 25.698  2.5290 -0.000000      0.000000  
1 1 1 0  14 34 o 57.366  1.6361 33.041  1.8737  33.041  1.8737  33.041  1.8737  57.366  1.6361 57.366  1.6361 -0.000000      0.000000  
1 1 1 0  14 35 o 47.837  1.1806 22.950  1.1280  22.950  1.1280  22.950  1.1280  47.837  1.1806 47.837  1.1806 0.000000       0.000000  
1 1 1 0  14 36 o 16.411  2.9154 2.9319  0.8726  2.9319  0.8726  2.9319  0.8726  16.411  2.9154 16.411  2.9154 -0.000000      0.000000  
1 1 1 0  14 37 o 31.199  1.6900 9.8496  1.0480  9.8496  1.0480  9.8496  1.0480  31.199  1.6900 31.199  1.6900 0.000000       0.000000  
1 1 1 0  14 38 o 8.2477  4.1045 1.0321  0.8134  1.0321  0.8134  1.0321  0.8134  8.2477  4.1045 8.2477  4.1045 0.000000       0.000000  
1 1 1 0  14 39 o 9.6039  4.0899 1.3435  0.7940  1.3435  0.7940  1.3435  0.7940  9.6039  4.0899 9.6039  4.0899 -0.000000      0.000000  
1 1 1 0  14 40 o 25.585  1.7121 6.6845  0.8681  6.6845  0.8681  6.6845  0.8681  25.585  1.7121 25.585  1.7121 -0.000000      0.000000  
1 1 1 0  14 41 f 7.4811  3.8972 0.8757  0.7515  0.8757  0.7515  0.8757  0.7515  7.4811  3.8972 7.4811  3.8972 0.000000       0.000000  
1 1 1 0  14 42 f 32.705  1.4198 10.856  0.9249  10.856  0.9249  10.856  0.9249  32.705  1.4198 32.705  1.4198 0.000000       0.000000  
1 1 1 0  14 43 o 16.664  2.5606 3.0120  0.8092  3.0120  0.8092  3.0120  0.8092  16.664  2.5606 16.664  2.5606 -0.000000      0.000000  
1 1 1 0  14 44 o 4.4822  3.0398 -0.2202 0.7815  -0.2202 0.7815  -0.2202 0.7815  4.4822  3.0398 4.4822  3.0398 0.000000       0.000000  
1 1 1 0  14 45 o 6.6788  4.0097 0.6902  0.9405  0.6902  0.9405  0.6902  0.9405  6.6788  4.0097 6.6788  4.0097 -0.000000      0.000000  
1 1 1 0  14 46 o 3.9863  2.8805 -1.2787 1.0482  -1.2787 1.0482  -1.2787 1.0482  3.9863  2.8805 3.9863  2.8805 0.000000       0.000000  
1 1 1 0  14 47 o 4.5010  3.0687 -0.1665 0.8108  -0.1665 0.8108  -0.1665 0.8108  4.5010  3.0687 4.5010  3.0687 0.000000       0.000000  
1 1 1 0  14 48 o 5.4139  3.6622 0.0804  1.1241  0.0804  1.1241  0.0804  1.1241  5.4139  3.6622 5.4139  3.6622 0.000000       0.000000  
1 1 1 0  15 1  o 310.660 2.4773 965.389 15.390  965.389 15.390  965.389 15.390  310.660 2.4773 310.660 2.4773 -0.000000      0.000000  
1 1 1 0  15 2  o 645.972 5.0720 4175.53 65.519  4175.53 65.519  4175.53 65.519  645.972 5.0720 645.972 5.0720 0.000000       0.000000  
1 1 1 0  15 3  o 154.318 1.3140 238.202 4.0547  238.202 4.0547  238.202 4.0547  154.318 1.3140 154.318 1.3140 0.000000       0.000000  
1 1 1 0  15 4  o 181.898 1.5115 330.953 5.4980  330.953 5.4980  330.953 5.4980  181.898 1.5115 181.898 1.5115 -0.000000      0.000000  
1 1 1 0  15 5  o 332.108 2.6427 1103.31 17.550  1103.31 17.550  1103.31 17.550  332.108 2.6427 332.108 2.6427 0.000000       0.000000  
1 1 1 0  15 6  o 28.817  1.0021 8.3345  0.5760  8.3345  0.5760  8.3345  0.5760  28.817  1.0021 28.817  1.0021 0.000000       0.000000  
1 1 1 0  15 7  o 181.638 1.7446 330.036 6.3363  330.036 6.3363  330.036 6.3363  181.638 1.7446 181.638 1.7446 0.000000       0.000000  
1 1 1 0  15 8  o 30.269  1.4141 9.2223  0.8521  9.2223  0.8521  9.2223  0.8521  30.269  1.4141 30.269  1.4141 0.000000       0.000000  
1 1 1 0  15 9  o 101.663 1.3688 103.413 2.7820  103.413 2.7820  103.413 2.7820  101.663 1.3688 101.663 1.3688 -0.000000      0.000000  
1 1 1 0  15 10 o 347.455 2.7648 1207.70 19.210  1207.70 19.210  1207.70 19.210  347.455 2.7648 347.455 2.7648 -0.000000      0.000000  
1 1 1 0  15 11 o 348.277 3.9260 1213.92 27.339  1213.92 27.339  1213.92 27.339  348.277 3.9260 348.277 3.9260 0.000000       0.000000  
1 1 1 0  15 12 f 186.612 2.2218 348.436 8.2897  348.436 8.2897  348.436 8.2897  186.612 2.2218 186.612 2.2218 0.000000       0.000000  
1 1 1 0  15 13 o 547.029 4.9782 2995.33 54.455  2995.33 54.455  2995.33 54.455  547.029 4.9782 547.029 4.9782 0.000000       0.000000  
1 1 1 0  15 14 o 173.517 1.4736 301.166 5.1130  301.166 5.1130  301.166 5.1130  173.517 1.4736 173.517 1.4736 0.000000       0.000000  
1 1 1 0  15 15 o 194.042 1.6241 376.637 6.3020  376.637 6.3020  376.637 6.3020  194.042 1.6241 194.042 1.6241 0.000000       0.000000  
1 1 1 0  15 16 o 98.713  1.2034 97.493  2.3750  97.493  2.3750  97.493  2.3750  98.713  1.2034 98.713  1.2034 0.000000       0.000000  
1 1 1 0  15 17 o 151.265 1.3384 228.886 4.0482  228.886 4.0482  228.886 4.0482  151.265 1.3384 151.265 1.3384 -0.000000      0.000000  
1 1 1 0  15 18 o 262.999 2.1372 692.000 11.240  692.000 11.240  692.000 11.240  262.999 2.1372 262.999 2.1372 -0.000000      0.000000  
1 1 1 0  15 19 f 298.355 2.3973 890.676 14.303  890.676 14.303  890.676 14.303  298.355 2.3973 298.355 2.3973 0.000000       0.000000  
1 1 1 0  15 20 o 138.281 1.4236 191.308 3.9363  191.308 3.9363  191.308 3.9363  138.281 1.4236 138.281 1.4236 -0.000000      0.000000  
1 1 1 0  15 21 o 174.670 1.4887 305.228 5.1999  305.228 5.1999  305.228 5.1999  174.670 1.4887 174.670 1.4887 0.000000       0.000000  
1 1 1 0  15 22 o 137.934 1.2427 190.342 3.4276  190.342 3.4276  190.342 3.4276  137.934 1.2427 137.934 1.2427 0.000000       0.000000  
1 1 1 0  15 23 o 172.332 1.4784 297.150 5.0947  297.150 5.0947  297.150 5.0947  172.332 1.4784 172.332 1.4784 0.000000       0.000000  
1 1 1 0  15 24 o 55.191  1.0571 30.500  1.1659  30.500  1.1659  30.500  1.1659  55.191  1.0571 55.191  1.0571 -0.000000      0.000000  
1 1 1 0  15 25 o 44.868  1.0078 20.167  0.9033  20.167  0.9033  20.167  0.9033  44.868  1.0078 44.868  1.0078 -0.000000      0.000000  
1 1 1 0  15 26 o 79.595  0.9744 63.398  1.5506  63.398  1.5506  63.398  1.5506  79.595  0.9744 79.595  0.9744 -0.000000      0.000000  
1 1 1 0  15 27 o 99.959  1.0558 99.984  2.1101  99.984  2.1101  99.984  2.1101  99.959  1.0558 99.959  1.0558 0.000000       0.000000  
1 1 1 0  15 28 o 93.700  1.0389 87.859  1.9464  87.859  1.9464  87.859  1.9464  93.700  1.0389 93.700  1.0389 -0.000000      0.000000  
1 1 1 0  15 29 o 50.322  1.2318 25.383  1.2380  25.383  1.2380  25.383  1.2380  50.322  1.2318 50.322  1.2318 -0.000000      0.000000  
1 1 1 0  15 30 o 8.3986  4.4893 1.0293  1.0173  1.0293  1.0173  1.0293  1.0173  8.3986  4.4893 8.3986  4.4893 0.000000       0.000000  
1 1 1 0  15 31 o 152.886 1.3879 234.002 4.2429  234.002 4.2429  234.002 4.2429  152.886 1.3879 152.886 1.3879 -0.000000      0.000000  
1 1 1 0  15 32 o 59.270  1.0671 35.183  1.2641  35.183  1.2641  35.183  1.2641  59.270  1.0671 59.270  1.0671 -0.000000      0.000000  
1 1 1 0  15 33 o 99.366  1.6345 98.965  3.2463  98.965  3.2463  98.965  3.2463  99.366  1.6345 99.366  1.6345 -0.000000      0.000000  
1 1 1 0  15 34 o 86.516  1.0977 74.954  1.8986  74.954  1.8986  74.954  1.8986  86.516  1.0977 86.516  1.0977 -0.000000      0.000000  
1 1 1 0  15 35 o 13.202  3.7096 2.1236  0.8469  2.1236  0.8469  2.1236  0.8469  13.202  3.7096 13.202  3.7096 0.000000       0.000000  
1 1 1 0  15 36 o 4.6152  3.1130 -0.2878 0.8027  -0.2878 0.8027  -0.2878 0.8027  4.6152  3.1130 4.6152  3.1130 -0.000000      0.000000  
1 1 1 0  15 37 o 7.7987  4.0572 0.9143  0.8136  0.9143  0.8136  0.9143  0.8136  7.7987  4.0572 7.7987  4.0572 0.000000       0.000000  
1 1 1 0  15 38 o 36.503  1.3538 13.424  0.9854  13.424  0.9854  13.424  0.9854  36.503  1.3538 36.503  1.3538 0.000000       0.000000  
1 1 1 0  15 39 o 5.1975  3.3510 0.0778  0.7801  0.0778  0.7801  0.0778  0.7801  5.1975  3.3510 5.1975  3.3510 0.000000       0.000000  
1 1 1 0  15 40 o 11.343  3.8699 1.7206  0.7861  1.7206  0.7861  1.7206  0.7861  11.343  3.8699 11.343  3.8699 -0.000000      0.000000  
1 1 1 0  15 41 o 5.0699  3.2741 0.0897  0.7492  0.0897  0.7492  0.0897  0.7492  5.0699  3.2741 5.0699  3.2741 -0.000000      0.000000  
1 1 1 0  15 42 o 4.9853  3.2355 0.0672  0.7452  0.0672  0.7452  0.0672  0.7452  4.9853  3.2355 4.9853  3.2355 -0.000000      0.000000  
1 1 1 0  15 43 o 8.6805  4.0480 1.2144  0.7770  1.2144  0.7770  1.2144  0.7770  8.6805  4.0480 8.6805  4.0480 -0.000000      0.000000  
1 1 1 0  15 44 o 34.563  1.4048 12.200  0.9676  12.200  0.9676  12.200  0.9676  34.563  1.4048 34.563  1.4048 0.000000       0.000000  
1 1 1 0  15 45 o 7.0810  4.2773 0.8003  1.0843  0.8003  1.0843  0.8003  1.0843  7.0810  4.2773 7.0810  4.2773 -0.000000      0.000000  
1 1 1 0  15 46 o 8.2948  4.3589 1.2892  0.9466  1.2892  0.9466  1.2892  0.9466  8.2948  4.3589 8.2948  4.3589 -0.000000      0.000000  
1 1 1 0  15 47 o 7.3616  4.1580 1.0582  0.9255  1.0582  0.9255  1.0582  0.9255  7.3616  4.1580 7.3616  4.1580 0.000000       0.000000  
1 1 1 0  16 0  o 376.597 4.2271 1419.04 31.829  1419.04 31.829  1419.04 31.829  376.597 4.2271 376.597 4.2271 -0.000000      0.000000  
1 1 1 0  16 1  o 494.827 3.9006 2449.73 38.597  2449.73 38.597  2449.73 38.597  494.827 3.9006 494.827 3.9006 0.000000       0.000000  
1 1 1 0  16 2  f 96.832  0.9596 93.794  1.8579  93.794  1.8579  93.794  1.8579  96.832  0.9596 96.832  0.9596 0.000000       0.000000  
1 1 1 0  16 3  o 438.606 3.4638 1924.57 30.381  1924.57 30.381  1924.57 30.381  438.606 3.4638 438.606 3.4638 0.000000       0.000000  
1 1 1 0  16 4  o 132.829 1.1766 176.481 3.1251  176.481 3.1251  176.481 3.1251  132.829 1.1766 132.829 1.1766 0.000000       0.000000  
1 1 1 0  16 5  o 41.150  1.2817 16.983  1.0526  16.983  1.0526  16.983  1.0526  41.150  1.2817 41.150  1.2817 0.000000       0.000000  
1 1 1 0  16 6  o 332.679 3.7458 1107.51 24.916  1107.51 24.916  1107.51 24.916  332.679 3.7458 332.679 3.7458 -0.000000      0.000000  
1 1 1 0  16 7  o 270.428 3.0747 731.753 16.625  731.753 16.625  731.753 16.625  270.428 3.0747 270.428 3.0747 -0.000000      0.000000  
1 1 1 0  16 8  o 444.321 4.0591 1975.50 36.064  1975.50 36.064  1975.50 36.064  444.321 4.0591 444.321 4.0591 0.000000       0.000000  
1 1 1 0  16 9  o 337.174 3.8061 1137.73 25.659  1137.73 25.659  1137.73 25.659  337.174 3.8061 337.174 3.8061 0.000000       0.000000  
1 1 1 0  16 10 o 264.813 3.0349 701.714 16.069  701.714 16.069  701.714 16.069  264.813 3.0349 264.813 3.0349 -0.000000      0.000000  
1 1 1 0  16 11 o 25.056  2.0502 6.4042  1.0140  6.4042  1.0140  6.4042  1.0140  25.056  2.0502 25.056  2.0502 0.000000       0.000000  
1 1 1 0  16 12 o 53.602  1.1159 28.770  1.1951  28.770  1.1951  28.770  1.1951  53.602  1.1159 53.602  1.1159 -0.000000      0.000000  
1 1 1 0  16 13 o 364.621 2.9039 1330.11 21.173  1330.11 21.173  1330.11 21.173  364.621 2.9039 364.621 2.9039 -0.000000      0.000000  
1 1 1 0  16 14 o 142.197 1.2703 202.262 3.6120  202.262 3.6120  202.262 3.6120  142.197 1.2703 142.197 1.2703 0.000000       0.000000  
1 1 1 0  16 15 o 218.330 1.8043 476.854 7.8773  476.854 7.8773  476.854 7.8773  218.330 1.8043 218.330 1.8043 0.000000       0.000000  
1 1 1 0  16 16 o 52.919  0.9822 28.034  1.0387  28.034  1.0387  28.034  1.0387  52.919  0.9822 52.919  0.9822 0.000000       0.000000  
1 1 1 0  16 17 o 222.240 1.8371 494.105 8.1645  494.105 8.1645  494.105 8.1645  222.240 1.8371 222.240 1.8371 -0.000000      0.000000  
1 1 1 0  16 18 o 72.254  0.9585 52.237  1.3846  52.237  1.3846  52.237  1.3846  72.254  0.9585 72.254  0.9585 -0.000000      0.000000  
1 1 1 0  16 19 o 189.554 1.6061 359.462 6.0877  359.462 6.0877  359.462 6.0877  189.554 1.6061 189.554 1.6061 0.000000       0.000000  
1 1 1 0  16 20 o 25.150  1.4572 6.3898  0.7278  6.3898  0.7278  6.3898  0.7278  25.150  1.4572 25.150  1.4572 -0.000000      0.000000  
1 1 1 0  16 21 o 54.379  1.0824 29.610  1.1762  29.610  1.1762  29.610  1.1762  54.379  1.0824 54.379  1.0824 0.000000       0.000000  
1 1 1 0  16 22 o 267.663 2.1726 717.101 11.629  717.101 11.629  717.101 11.629  267.663 2.1726 267.663 2.1726 -0.000000      0.000000  
1 1 1 0  16 23 o 78.547  0.9572 61.734  1.5032  61.734  1.5032  61.734  1.5032  78.547  0.9572 78.547  0.9572 -0.000000      0.000000  
1 1 1 0  16 24 o 70.072  0.9477 49.137  1.3276  49.137  1.3276  49.137  1.3276  70.072  0.9477 70.072  0.9477 -0.000000      0.000000  
1 1 1 0  16 25 o 106.622 1.0780 113.754 2.2983  113.754 2.2983  113.754 2.2983  106.622 1.0780 106.622 1.0780 0.000000       0.000000  
1 1 1 0  16 26 o 47.490  1.1831 22.604  1.1222  22.604  1.1222  22.604  1.1222  47.490  1.1831 47.490  1.1831 0.000000       0.000000  
1 1 1 0  16 27 o 66.309  0.9788 44.011  1.2975  44.011  1.2975  44.011  1.2975  66.309  0.9788 66.309  0.9788 0.000000       0.000000  
1 1 1 0  16 28 o 27.531  1.4329 7.6466  0.7845  7.6466  0.7845  7.6466  0.7845  27.531  1.4329 27.531  1.4329 0.000000       0.000000  
1 1 1 0  16 29 o 20.502  2.6953 4.4292  1.0749  4.4292  1.0749  4.4292  1.0749  20.502  2.6953 20.502  2.6953 -0.000000      0.000000  
1 1 1 0  16 30 o 163.416 1.6629 267.435 5.4338  267.435 5.4338  267.435 5.4338  163.416 1.6629 163.416 1.6629 -0.000000      0.000000  
1 1 1 0  16 31 f 6.3413  3.7824 0.4533  0.8281  0.4533  0.8281  0.4533  0.8281  6.3413  3.7824 6.3413  3.7824 0.000000       0.000000  
1 1 1 0  16 32 o 72.560  1.2438 52.743  1.8038  52.743  1.8038  52.743  1.8038  72.560  1.2438 72.560  1.2438 0.000000       0.000000  
1 1 1 0  16 33 o 17.827  4.0301 3.6495  1.2511  3.6495  1.2511  3.6495  1.2511  17.827  4.0301 17.827  4.0301 -0.000000      0.000000  
1 1 1 0  16 34 o 4.9452  3.2796 -0.1333 0.8187  -0.1333 0.8187  -0.1333 0.8187  4.9452  3.2796 4.9452  3.2796 -0.000000      0.000000  
1 1 1 0  16 35 o 62.861  1.2803 39.629  1.6081  39.629  1.6081  39.629  1.6081  62.861  1.2803 62.861  1.2803 0.000000       0.000000  
1 1 1 0  16 36 o 4.7368  3.1883 -0.2766 0.8341  -0.2766 0.8341  -0.2766 0.8341  4.7368  3.1883 4.7368  3.1883 -0.000000      0.000000  
1 1 1 0  16 37 o 28.056  1.6339 7.9854  0.9103  7.9854  0.9103  7.9854  0.9103  28.056  1.6339 28.056  1.6339 0.000000       0.000000  
1 1 1 0  16 38 o 37.971  1.3048 14.520  0.9883  14.520  0.9883  14.520  0.9883  37.971  1.3048 37.971  1.3048 0.000000       0.000000  
1 1 1 0  16 39 o 3.2138  2.3468 -1.4561 0.7859  -1.4561 0.7859  -1.4561 0.7859  3.2138  2.3468 3.2138  2.3468 -0.000000      0.000000  
1 1 1 0  16 40 o 35.028  1.3732 12.417  0.9588  12.417  0.9588  12.417  0.9588  35.028  1.3732 35.028  1.3732 0.000000       0.000000  
1 1 1 0  16 41 o 13.711  3.4026 2.2689  0.8066  2.2689  0.8066  2.2689  0.8066  13.711  3.4026 13.711  3.4026 0.000000       0.000000  
1 1 1 0  16 42 o 17.160  2.3611 3.1173  0.7950  3.1173  0.7950  3.1173  0.7950  17.160  2.3611 17.160  2.3611 0.000000       0.000000  
1 1 1 0  16 43 o 4.6884  3.1425 -0.1201 0.7949  -0.1201 0.7949  -0.1201 0.7949  4.6884  3.1425 4.6884  3.1425 0.000000       0.000000  
1 1 1 0  16 44 o 4.7823  3.3746 -0.8551 1.1944  -0.8551 1.1944  -0.8551 1.1944  4.7823  3.3746 4.7823  3.3746 0.000000       0.000000  
1 1 1 0  16 45 o 5.7873  4.0248 -0.5283 1.5726  -0.5283 1.5726  -0.5283 1.5726  5.7873  4.0248 5.7873  4.0248 -0.000000      0.000000  
1 1 1 0  16 46 o 5.8863  3.7271 0.4452  0.9201  0.4452  0.9201  0.4452  0.9201  5.8863  3.7271 5.8863  3.7271 0.000000       0.000000  
1 1 1 0  16 47 o 6.8430  4.0261 0.9022  0.9171  0.9022  0.9171  0.9022  0.9171  6.8430  4.0261 6.8430  4.0261 0.000000       0.000000  
1 1 1 0  17 1  o 240.975 2.2608 580.908 10.894  580.908 10.894  580.908 10.894  240.975 2.2608 240.975 2.2608 0.000000       0.000000  
1 1 1 0  17 2  o 438.254 4.9014 1922.44 42.949  1922.44 42.949  1922.44 42.949  438.254 4.9014 438.254 4.9014 0.000000       0.000000  
1 1 1 0  17 3  o 357.269 4.0205 1277.38 28.720  1277.38 28.720  1277.38 28.720  357.269 4.0205 357.269 4.0205 -0.000000      0.000000  
1 1 1 0  17 5  o 74.828  1.7549 56.089  2.6231  56.089  2.6231  56.089  2.6231  74.828  1.7549 74.828  1.7549 0.000000       0.000000  
1 1 1 0  17 6  o 363.927 5.7959 1326.60 42.162  1326.60 42.162  1326.60 42.162  363.927 5.7959 363.927 5.7959 0.000000       0.000000  
1 1 1 0  17 7  o 293.474 3.3369 861.866 19.580  861.866 19.580  861.866 19.580  293.474 3.3369 293.474 3.3369 -0.000000      0.000000  
1 1 1 0  17 8  o 143.741 1.7994 206.730 5.1711  206.730 5.1711  206.730 5.1711  143.741 1.7994 143.741 1.7994 -0.000000      0.000000  
1 1 1 0  17 9  o 110.167 1.5168 121.445 3.3405  121.445 3.3405  121.445 3.3405  110.167 1.5168 110.167 1.5168 -0.000000      0.000000  
1 1 1 0  17 10 o 460.854 4.2089 2125.55 38.787  2125.55 38.787  2125.55 38.787  460.854 4.2089 460.854 4.2089 0.000000       0.000000  
1 1 1 0  17 11 o 43.791  1.2134 19.221  1.0609  19.221  1.0609  19.221  1.0609  43.791  1.2134 43.791  1.2134 0.000000       0.000000  
1 1 1 0  17 12 f 227.027 1.8644 515.585 8.4639  515.585 8.4639  515.585 8.4639  227.027 1.8644 227.027 1.8644 0.000000       0.000000  
1 1 1 0  17 13 o 18.660  1.9812 3.5992  0.7246  3.5992  0.7246  3.5992  0.7246  18.660  1.9812 18.660  1.9812 -0.000000      0.000000  
1 1 1 0  17 14 o 346.538 2.7680 1201.61 19.181  1201.61 19.181  1201.61 19.181  346.538 2.7680 346.538 2.7680 -0.000000      0.000000  
1 1 1 0  17 15 o 120.720 1.1490 145.783 2.7736  145.783 2.7736  145.783 2.7736  120.720 1.1490 120.720 1.1490 -0.000000      0.000000  
1 1 1 0  17 16 o 22.792  1.6667 5.2787  0.7516  5.2787  0.7516  5.2787  0.7516  22.792  1.6667 22.792  1.6667 -0.000000      0.000000  
1 1 1 0  17 17 o 116.263 1.1289 135.222 2.6243  135.222 2.6243  135.222 2.6243  116.263 1.1289 116.263 1.1289 -0.000000      0.000000  
1 1 1 0  17 18 o 128.094 1.1968 164.145 3.0655  164.145 3.0655  164.145 3.0655  128.094 1.1968 128.094 1.1968 0.000000       0.000000  
1 1 1 0  17 19 o 118.414 1.1446 140.277 2.7101  140.277 2.7101  140.277 2.7101  118.414 1.1446 118.414 1.1446 0.000000       0.000000  
1 1 1 0  17 20 o 152.463 1.3581 232.560 4.1406  232.560 4.1406  232.560 4.1406  152.463 1.3581 152.463 1.3581 0.000000       0.000000  
1 1 1 0  17 21 o 22.138  1.6058 4.9799  0.7035  4.9799  0.7035  4.9799  0.7035  22.138  1.6058 22.138  1.6058 -0.000000      0.000000  
1 1 1 0  17 22 o 60.406  1.1056 36.533  1.3346  36.533  1.3346  36.533  1.3346  60.406  1.1056 60.406  1.1056 0.000000       0.000000  
1 1 1 0  17 23 o 82.326  1.0941 67.828  1.8007  67.828  1.8007  67.828  1.8007  82.326  1.0941 82.326  1.0941 -0.000000      0.000000  
1 1 1 0  17 24 o 140.574 1.2774 197.745 3.5906  197.745 3.5906  197.745 3.5906  140.574 1.2774 140.574 1.2774 -0.000000      0.000000  
1 1 1 0  17 25 o 40.762  1.0631 16.655  0.8654  16.655  0.8654  16.655  0.8654  40.762  1.0631 40.762  1.0631 0.000000       0.000000  
1 1 1 0  17 26 o 27.054  1.4310 7.3853  0.7697  7.3853  0.7697  7.3853  0.7697  27.054  1.4310 27.054  1.4310 -0.000000      0.000000  
1 1 1 0  17 27 o 106.354 1.1008 113.195 2.3409  113.195 2.3409  113.195 2.3409  106.354 1.1008 106.354 1.1008 -0.000000      0.000000  
1 1 1 0  17 28 o 25.438  2.1745 6.6236  1.0908  6.6236  1.0908  6.6236  1.0908  25.438  2.1745 25.438  2.1745 0.000000       0.000000  
1 1 1 0  17 29 o 30.772  1.8793 9.5874  1.1476  9.5874  1.1476  9.5874  1.1476  30.772  1.8793 30.772  1.8793 -0.000000      0.000000  
1 1 1 0  17 30 o 89.889  1.0636 80.878  1.9115  80.878  1.9115  80.878  1.9115  89.889  1.0636 89.889  1.0636 -0.000000      0.000000  
1 1 1 0  17 31 o 126.583 1.2401 160.416 3.1388  160.416 3.1388  160.416 3.1388  126.583 1.2401 126.583 1.2401 0.000000       0.000000  
1 1 1 0  17 32 o 19.371  3.4345 4.0785  1.2139  4.0785  1.2139  4.0785  1.2139  19.371  3.4345 19.371  3.4345 0.000000       0.000000  
1 1 1 0  17 33 o 15.696  3.5959 2.8368  0.9817  2.8368  0.9817  2.8368  0.9817  15.696  3.5959 15.696  3.5959 -0.000000      0.000000  
1 1 1 0  17 34 f 15.771  2.9638 2.7396  0.8414  2.7396  0.8414  2.7396  0.8414  15.771  2.9638 15.771  2.9638 -0.000000      0.000000  
1 1 1 0  17 35 o 6.3142  3.7825 0.4493  0.8340  0.4493  0.8340  0.4493  0.8340  6.3142  3.7825 6.3142  3.7825 0.000000       0.000000  
1 1 1 0  17 36 o 101.165 1.1497 102.583 2.3256  102.583 2.3256  102.583 2.3256  101.165 1.1497 101.165 1.1497 -0.000000      0.000000  
1 1 1 0  17 37 o 29.444  1.5737 8.7844  0.9211  8.7844  0.9211  8.7844  0.9211  29.444  1.5737 29.444  1.5737 0.000000       0.000000  
1 1 1 0  17 38 o 8.3435  4.0659 1.0656  0.7916  1.0656  0.7916  1.0656  0.7916  8.3435  4.0659 8.3435  4.0659 -0.000000      0.000000  
1 1 1 0  17 39 o 16.626  2.5675 2.9630  0.8083  2.9630  0.8083  2.9630  0.8083  16.626  2.5675 16.626  2.5675 -0.000000      0.000000  
1 1 1 0  17 40 o 13.448  3.4773 2.2029  0.8067  2.2029  0.8067  2.2029  0.8067  13.448  3.4773 13.448  3.4773 0.000000       0.000000  
1 1 1 0  17 41 f 43.323  1.4411 19.027  1.2457  19.027  1.2457  19.027  1.2457  43.323  1.4411 43.323  1.4411 -0.000000      0.000000  
1 1 1 0  17 42 o 9.1511  4.3818 1.3882  0.9154  1.3882  0.9154  1.3882  0.9154  9.1511  4.3818 9.1511  4.3818 0.000000       0.000000  
1 1 1 0  17 43 o 29.625  1.6307 9.0480  0.9601  9.0480  0.9601  9.0480  0.9601  29.625  1.6307 29.625  1.6307 -0.000000      0.000000  
1 1 1 0  17 44 o 33.643  2.8990 12.474  1.9229  12.474  1.9229  12.474  1.9229  33.643  2.8990 33.643  2.8990 0.000000       0.000000  
1 1 1 0  17 45 f 31.708  2.1955 10.805  1.3788  10.805  1.3788  10.805  1.3788  31.708  2.1955 31.708  2.1955 -0.000000      0.000000  
1 1 1 0  17 46 o 4.7156  3.1494 0.0297  0.7824  0.0297  0.7824  0.0297  0.7824  4.7156  3.1494 4.7156  3.1494 0.000000       0.000000  
1 1 1 0  18 3  o 305.137 4.8967 932.425 29.866  932.425 29.866  932.425 29.866  305.137 4.8967 305.137 4.8967 -0.000000      0.000000  
1 1 1 0  18 4  o 79.180  1.3151 62.749  2.0814  62.749  2.0814  62.749  2.0814  79.180  1.3151 79.180  1.3151 0.000000       0.000000  
1 1 1 0  18 5  o 223.133 2.5920 498.184 11.564  498.184 11.564  498.184 11.564  223.133 2.5920 223.133 2.5920 0.000000       0.000000  
1 1 1 0  18 6  o 147.230 1.8365 216.889 5.4060  216.889 5.4060  216.889 5.4060  147.230 1.8365 147.230 1.8365 -0.000000      0.000000  
1 1 1 0  18 7  o 53.829  1.0941 29.013  1.1769  29.013  1.1769  29.013  1.1769  53.829  1.0941 53.829  1.0941 0.000000       0.000000  
1 1 1 0  18 8  o 156.724 1.3626 245.693 4.2702  245.693 4.2702  245.693 4.2702  156.724 1.3626 156.724 1.3626 0.000000       0.000000  
1 1 1 0  18 9  o 71.674  0.9290 51.399  1.3312  51.399  1.3312  51.399  1.3312  71.674  0.9290 71.674  0.9290 -0.000000      0.000000  
1 1 1 0  18 10 o 186.245 1.5725 346.978 5.8566  346.978 5.8566  346.978 5.8566  186.245 1.5725 186.245 1.5725 0.000000       0.000000  
1 1 1 0  18 11 o 61.511  1.0814 37.873  1.3294  37.873  1.3294  37.873  1.3294  61.511  1.0814 61.511  1.0814 -0.000000      0.000000  
1 1 1 0  18 12 o 344.200 2.7503 1185.44 18.931  1185.44 18.931  1185.44 18.931  344.200 2.7503 344.200 2.7503 -0.000000      0.000000  
1 1 1 0  18 13 f 120.623 1.3484 145.569 3.2520  145.569 3.2520  145.569 3.2520  120.623 1.3484 120.623 1.3484 -0.000000      0.000000  
1 1 1 0  18 14 o 373.716 2.9778 1397.62 22.254  1397.62 22.254  1397.62 22.254  373.716 2.9778 373.716 2.9778 0.000000       0.000000  
1 1 1 0  18 15 o 55.229  1.1576 30.546  1.2774  30.546  1.2774  30.546  1.2774  55.229  1.1576 55.229  1.1576 -0.000000      0.000000  
1 1 1 0  18 16 f 169.588 1.4652 287.713 4.9689  287.713 4.9689  287.713 4.9689  169.588 1.4652 169.588 1.4652 -0.000000      0.000000  
1 1 1 0  18 17 o 93.778  1.0210 87.982  1.9144  87.982  1.9144  87.982  1.9144  93.778  1.0210 93.778  1.0210 -0.000000      0.000000  
1 1 1 0  18 18 o 86.629  0.9973 75.084  1.7273  75.084  1.7273  75.084  1.7273  86.629  0.9973 86.629  0.9973 0.000000       0.000000  
1 1 1 0  18 19 o 23.848  1.5589 5.7617  0.7370  5.7617  0.7370  5.7617  0.7370  23.848  1.5589 23.848  1.5589 -0.000000      0.000000  
1 1 1 0  18 20 o 29.866  1.2973 8.9727  0.7718  8.9727  0.7718  8.9727  0.7718  29.866  1.2973 29.866  1.2973 0.000000       0.000000  
1 1 1 0  18 21 o 20.033  2.0426 4.1400  0.8030  4.1400  0.8030  4.1400  0.8030  20.033  2.0426 20.033  2.0426 0.000000       0.000000  
1 1 1 0  18 22 o 245.310 2.0113 602.408 9.8664  602.408 9.8664  602.408 9.8664  245.310 2.0113 245.310 2.0113 0.000000       0.000000  
1 1 1 0  18 23 o 115.508 1.1287 133.505 2.6069  133.505 2.6069  133.505 2.6069  115.508 1.1287 115.508 1.1287 -0.000000      0.000000  
1 1 1 0  18 24 o 5.9550  3.4341 0.4571  0.6463  0.4571  0.6463  0.4571  0.6463  5.9550  3.4341 5.9550  3.4341 -0.000000      0.000000  
1 1 1 0  18 25 o 76.304  0.9800 58.269  1.4951  58.269  1.4951  58.269  1.4951  76.304  0.9800 76.304  0.9800 0.000000       0.000000  
1 1 1 0  18 26 o 4.9529  3.1630 0.0898  0.6753  0.0898  0.6753  0.0898  0.6753  4.9529  3.1630 4.9529  3.1630 0.000000       0.000000  
1 1 1 0  18 27 o 18.776  2.4163 3.7055  0.8832  3.7055  0.8832  3.7055  0.8832  18.776  2.4163 18.776  2.4163 -0.000000      0.000000  
1 1 1 0  18 28 o 84.110  1.4263 70.861  2.3977  70.861  2.3977  70.861  2.3977  84.110  1.4263 84.110  1.4263 0.000000       0.000000  
1 1 1 0  18 29 o 33.976  1.3298 11.606  0.9006  11.606  0.9006  11.606  0.9006  33.976  1.3298 33.976  1.3298 -0.000000      0.000000  
1 1 1 0  18 30 o 88.457  1.0714 78.327  1.8947  78.327  1.8947  78.327  1.8947  88.457  1.0714 88.457  1.0714 -0.000000      0.000000  
1 1 1 0  18 31 o 84.780  1.2577 71.988  2.1316  71.988  2.1316  71.988  2.1316  84.780  1.2577 84.780  1.2577 -0.000000      0.000000  
1 1 1 0  18 32 o 25.913  2.5373 6.9376  1.2919  6.9376  1.2919  6.9376  1.2919  25.913  2.5373 25.913  2.5373 -0.000000      0.000000  
1 1 1 0  18 33 o 62.300  1.0966 38.890  1.3654  38.890  1.3654  38.890  1.3654  62.300  1.0966 62.300  1.0966 0.000000       0.000000  
1 1 1 0  18 34 o 61.738  1.0919 38.199  1.3473  38.199  1.3473  38.199  1.3473  61.738  1.0919 61.738  1.0919 -0.000000      0.000000  
1 1 1 0  18 35 o 106.104 1.1664 112.822 2.4744  112.822 2.4744  112.822 2.4744  106.104 1.1664 106.104 1.1664 -0.000000      0.000000  
1 1 1 0  18 36 o 18.661  2.4010 3.6861  0.8723  3.6861  0.8723  3.6861  0.8723  18.661  2.4010 18.661  2.4010 -0.000000      0.000000  
1 1 1 0  18 37 o 46.011  1.2104 21.282  1.1121  21.282  1.1121  21.282  1.1121  46.011  1.2104 46.011  1.2104 0.000000       0.000000  
1 1 1 0  18 38 o 45.794  1.1959 21.104  1.0936  21.104  1.0936  21.104  1.0936  45.794  1.1959 45.794  1.1959 0.000000       0.000000  
1 1 1 0  18 39 o 24.123  2.0810 6.0471  0.9897  6.0471  0.9897  6.0471  0.9897  24.123  2.0810 24.123  2.0810 -0.000000      0.000000  
1 1 1 0  18 40 o 55.529  1.3179 31.139  1.4618  31.139  1.4618  31.139  1.4618  55.529  1.3179 55.529  1.3179 -0.000000      0.000000  
1 1 1 0  18 41 o 5.4165  3.5417 0.0721  0.9128  0.0721  0.9128  0.0721  0.9128  5.4165  3.5417 5.4165  3.5417 0.000000       0.000000  
1 1 1 0  18 42 o 44.881  1.4403 20.533  1.2899  20.533  1.2899  20.533  1.2899  44.881  1.4403 44.881  1.4403 0.000000       0.000000  
1 1 1 0  18 43 o 5.3234  3.5278 0.0524  0.9451  0.0524  0.9451  0.0524  0.9451  5.3234  3.5278 5.3234  3.5278 -0.000000      0.000000  
1 1 1 0  18 44 o 10.291  4.8945 1.9393  1.1403  1.9393  1.1403  1.9393  1.1403  10.291  4.8945 10.291  4.8945 -0.000000      0.000000  
1 1 1 0  18 45 o 10.535  4.1310 1.7555  0.8299  1.7555  0.8299  1.7555  0.8299  10.535  4.1310 10.535  4.1310 0.000000       0.000000  
1 1 1 0  18 46 f 19.623  2.2932 4.3252  0.8792  4.3252  0.8792  4.3252  0.8792  19.623  2.2932 19.623  2.2932 0.000000       0.000000  
1 1 1 0  19 1  o 110.392 1.0710 121.903 2.3642  121.903 2.3642  121.903 2.3642  110.392 1.0710 110.392 1.0710 -0.000000      0.000000  
1 1 1 0  19 2  o 148.446 1.3052 220.426 3.8745  220.426 3.8745  220.426 3.8745  148.446 1.3052 148.446 1.3052 0.000000       0.000000  
1 1 1 0  19 3  o 164.691 1.4161 271.310 4.6635  271.310 4.6635  271.310 4.6635  164.691 1.4161 164.691 1.4161 -0.000000      0.000000  
1 1 1 0  19 4  o 405.908 3.2199 1648.48 26.136  1648.48 26.136  1648.48 26.136  405.908 3.2199 405.908 3.2199 -0.000000      0.000000  
1 1 1 0  19 5  o 86.353  1.3780 74.629  2.3785  74.629  2.3785  74.629  2.3785  86.353  1.3780 86.353  1.3780 0.000000       0.000000  
1 1 1 0  19 6  o 152.160 1.5387 231.617 4.6815  231.617 4.6815  231.617 4.6815  152.160 1.5387 152.160 1.5387 0.000000       0.000000  
1 1 1 0  19 7  o 245.424 2.0022 602.541 9.8263  602.541 9.8263  602.541 9.8263  245.424 2.0022 245.424 2.0022 -0.000000      0.000000  
1 1 1 0  19 8  o 69.052  1.1037 47.720  1.5234  47.720  1.5234  47.720  1.5234  69.052  1.1037 69.052  1.1037 0.000000       0.000000  
1 1 1 0  19 9  o 31.641  1.4865 10.079  0.9362  10.079  0.9362  10.079  0.9362  31.641  1.4865 31.641  1.4865 0.000000       0.000000  
1 1 1 0  19 10 o 22.968  1.6501 5.3575  0.7502  5.3575  0.7502  5.3575  0.7502  22.968  1.6501 22.968  1.6501 0.000000       0.000000  
1 1 1 0  19 11 o 133.273 1.4239 177.697 3.7945  177.697 3.7945  177.697 3.7945  133.273 1.4239 133.273 1.4239 -0.000000      0.000000  
1 1 1 0  19 12 o 575.133 4.5342 3312.29 52.148  3312.29 52.148  3312.29 52.148  575.133 4.5342 575.133 4.5342 -0.000000      0.000000  
1 1 1 0  19 13 o 49.319  1.2170 24.371  1.1988  24.371  1.1988  24.371  1.1988  49.319  1.2170 49.319  1.2170 0.000000       0.000000  
1 1 1 0  19 14 o 220.280 1.8272 485.454 8.0488  485.454 8.0488  485.454 8.0488  220.280 1.8272 220.280 1.8272 -0.000000      0.000000  
1 1 1 0  19 15 o 20.796  1.8589 4.4289  0.7615  4.4289  0.7615  4.4289  0.7615  20.796  1.8589 20.796  1.8589 -0.000000      0.000000  
1 1 1 0  19 16 f 45.140  1.2417 20.426  1.1191  20.426  1.1191  20.426  1.1191  45.140  1.2417 45.140  1.2417 -0.000000      0.000000  
1 1 1 0  19 17 o 220.812 1.8339 487.875 8.0979  487.875 8.0979  487.875 8.0979  220.812 1.8339 220.812 1.8339 0.000000       0.000000  
1 1 1 0  19 18 o 65.109  0.9598 42.425  1.2492  42.425  1.2492  42.425  1.2492  65.109  0.9598 65.109  0.9598 -0.000000      0.000000  
1 1 1 0  19 19 o 24.670  1.5210 6.1577  0.7446  6.1577  0.7446  6.1577  0.7446  24.670  1.5210 24.670  1.5210 -0.000000      0.000000  
1 1 1 0  19 20 o 36.033  1.1855 13.029  0.8523  13.029  0.8523  13.029  0.8523  36.033  1.1855 36.033  1.1855 -0.000000      0.000000  
1 1 1 0  19 21 o 159.246 1.4163 253.765 4.5099  253.765 4.5099  253.765 4.5099  159.246 1.4163 159.246 1.4163 -0.000000      0.000000  
1 1 1 0  19 22 o 7.4627  3.6786 0.8262  0.6509  0.8262  0.6509  0.8262  0.6509  7.4627  3.6786 7.4627  3.6786 0.000000       0.000000  
1 1 1 0  19 23 o 93.009  1.0251 86.566  1.9063  86.566  1.9063  86.566  1.9063  93.009  1.0251 93.009  1.0251 -0.000000      0.000000  
1 1 1 0  19 24 o 10.778  3.5898 1.4951  0.6871  1.4951  0.6871  1.4951  0.6871  10.778  3.5898 10.778  3.5898 -0.000000      0.000000  
1 1 1 0  19 25 o 38.368  1.1252 14.765  0.8618  14.765  0.8618  14.765  0.8618  38.368  1.1252 38.368  1.1252 0.000000       0.000000  
1 1 1 0  19 26 o 40.347  1.1638 16.328  0.9374  16.328  0.9374  16.328  0.9374  40.347  1.1638 40.347  1.1638 0.000000       0.000000  
1 1 1 0  19 27 o 14.893  3.9544 2.6446  1.0152  2.6446  1.0152  2.6446  1.0152  14.893  3.9544 14.893  3.9544 0.000000       0.000000  
1 1 1 0  19 28 o 30.924  1.4258 9.6328  0.8778  9.6328  0.8778  9.6328  0.8778  30.924  1.4258 30.924  1.4258 0.000000       0.000000  
1 1 1 0  19 29 o 92.176  1.0746 85.046  1.9804  85.046  1.9804  85.046  1.9804  92.176  1.0746 92.176  1.0746 -0.000000      0.000000  
1 1 1 0  19 30 o 10.379  4.0821 1.4920  0.8094  1.4920  0.8094  1.4920  0.8094  10.379  4.0821 10.379  4.0821 -0.000000      0.000000  
1 1 1 0  19 31 f 97.597  1.6151 95.507  3.1506  95.507  3.1506  95.507  3.1506  97.597  1.6151 97.597  1.6151 -0.000000      0.000000  
1 1 1 0  19 32 o 113.896 1.3827 129.984 3.1487  129.984 3.1487  129.984 3.1487  113.896 1.3827 113.896 1.3827 0.000000       0.000000  
1 1 1 0  19 33 o 9.6234  4.1428 1.3379  0.8129  1.3379  0.8129  1.3379  0.8129  9.6234  4.1428 9.6234  4.1428 -0.000000      0.000000  
1 1 1 0  19 34 o 12.290  3.8253 1.9092  0.8216  1.9092  0.8216  1.9092  0.8216  12.290  3.8253 12.290  3.8253 -0.000000      0.000000  
1 1 1 0  19 35 o 39.963  1.3202 16.068  1.0526  16.068  1.0526  16.068  1.0526  39.963  1.3202 39.963  1.3202 0.000000       0.000000  
1 1 1 0  19 36 o 85.279  1.2607 73.013  2.1492  73.013  2.1492  73.013  2.1492  85.279  1.2607 85.279  1.2607 0.000000       0.000000  
1 1 1 0  19 37 o 10.857  4.4856 1.7164  0.9619  1.7164  0.9619  1.7164  0.9619  10.857  4.4856 10.857  4.4856 0.000000       0.000000  
1 1 1 0  19 38 o 5.9479  3.7563 0.2650  0.9292  0.2650  0.9292  0.2650  0.9292  5.9479  3.7563 5.9479  3.7563 -0.000000      0.000000  
1 1 1 0  19 39 o 8.8094  4.3793 1.2437  0.9256  1.2437  0.9256  1.2437  0.9256  8.8094  4.3793 8.8094  4.3793 0.000000       0.000000  
1 1 1 0  19 40 o 39.818  1.5172 16.117  1.2044  16.117  1.2044  16.117  1.2044  39.818  1.5172 39.818  1.5172 -0.000000      0.000000  
1 1 1 0  19 41 o 26.747  1.7410 7.4084  0.9232  7.4084  0.9232  7.4084  0.9232  26.747  1.7410 26.747  1.7410 -0.000000      0.000000  
1 1 1 0  19 42 o 9.6648  4.0919 1.4645  0.7957  1.4645  0.7957  1.4645  0.7957  9.6648  4.0919 9.6648  4.0919 0.000000       0.000000  
1 1 1 0  19 43 o 4.9139  3.4035 -0.4341 1.0732  -0.4341 1.0732  -0.4341 1.0732  4.9139  3.4035 4.9139  3.4035 -0.000000      0.000000  
1 1 1 0  19 44 o 7.2093  3.9534 0.9384  0.8054  0.9384  0.8054  0.9384  0.8054  7.2093  3.9534 7.2093  3.9534 -0.000000      0.000000  
1 1 1 0  19 45 o 9.0455  4.1837 1.4622  0.8292  1.4622  0.8292  1.4622  0.8292  9.0455  4.1837 9.0455  4.1837 -0.000000      0.000000  
1 1 1 0  20 0  o 123.780 1.6481 153.303 4.0785  153.303 4.0785  153.303 4.0785  123.780 1.6481 123.780 1.6481 0.000000       0.000000  
1 1 1 0  20 1  o 280.765 2.2697 788.606 12.743  788.606 12.743  788.606 12.743  280.765 2.2697 280.765 2.2697 -0.000000      0.000000  
1 1 1 0  20 2  o 247.904 2.0236 614.791 10.032  614.791 10.032  614.791 10.032  247.904 2.0236 247.904 2.0236 0.000000       0.000000  
1 1 1 0  20 3  o 29.308  1.3506 8.6451  0.7881  8.6451  0.7881  8.6451  0.7881  29.308  1.3506 29.308  1.3506 0.000000       0.000000  
1 1 1 0  20 4  o 7.3703  3.7537 0.8017  0.6879  0.8017  0.6879  0.8017  0.6879  7.3703  3.7537 7.3703  3.7537 0.000000       0.000000  
1 1 1 0  20 5  o 147.795 1.3129 218.504 3.8801  218.504 3.8801  218.504 3.8801  147.795 1.3129 147.795 1.3129 0.000000       0.000000  
1 1 1 0  20 6  o 300.108 2.4167 901.096 14.503  901.096 14.503  901.096 14.503  300.108 2.4167 300.108 2.4167 -0.000000      0.000000  
1 1 1 0  20 7  o 98.312  1.0426 96.690  2.0495  96.690  2.0495  96.690  2.0495  98.312  1.0426 98.312  1.0426 -0.000000      0.000000  
1 1 1 0  20 8  o 443.128 3.5119 1965.33 31.120  1965.33 31.120  1965.33 31.120  443.128 3.5119 443.128 3.5119 0.000000       0.000000  
1 1 1 0  20 9  o 174.697 1.5001 305.295 5.2402  305.295 5.2402  305.295 5.2402  174.697 1.5001 174.697 1.5001 0.000000       0.000000  
1 1 1 0  20 10 o 188.414 1.5948 355.127 6.0088  355.127 6.0088  355.127 6.0088  188.414 1.5948 188.414 1.5948 -0.000000      0.000000  
1 1 1 0  20 11 o 332.194 2.6626 1104.27 17.688  1104.27 17.688  1104.27 17.688  332.194 2.6626 332.194 2.6626 0.000000       0.000000  
1 1 1 0  20 12 o 69.388  1.4248 48.216  1.9755  48.216  1.9755  48.216  1.9755  69.388  1.4248 69.388  1.4248 -0.000000      0.000000  
1 1 1 0  20 13 o 78.084  1.1517 61.018  1.7976  61.018  1.7976  61.018  1.7976  78.084  1.1517 78.084  1.1517 -0.000000      0.000000  
1 1 1 0  20 14 o 327.594 2.6310 1074.10 17.236  1074.10 17.236  1074.10 17.236  327.594 2.6310 327.594 2.6310 0.000000       0.000000  
1 1 1 0  20 15 o 122.121 1.3387 149.219 3.2688  149.219 3.2688  149.219 3.2688  122.121 1.3387 122.121 1.3387 0.000000       0.000000  
1 1 1 0  20 16 f 76.896  0.9744 59.166  1.4980  59.166  1.4980  59.166  1.4980  76.896  0.9744 76.896  0.9744 0.000000       0.000000  
1 1 1 0  20 17 o 35.802  1.1465 12.860  0.8191  12.860  0.8191  12.860  0.8191  35.802  1.1465 35.802  1.1465 -0.000000      0.000000  
1 1 1 0  20 18 o 223.885 1.8604 501.646 8.3289  501.646 8.3289  501.646 8.3289  223.885 1.8604 223.885 1.8604 0.000000       0.000000  
1 1 1 0  20 19 o 124.810 1.3660 155.888 3.4089  155.888 3.4089  155.888 3.4089  124.810 1.3660 124.810 1.3660 0.000000       0.000000  
1 1 1 0  20 20 o 53.302  1.0139 28.449  1.0800  28.449  1.0800  28.449  1.0800  53.302  1.0139 53.302  1.0139 -0.000000      0.000000  
1 1 1 0  20 21 o 77.840  0.9956 60.637  1.5494  60.637  1.5494  60.637  1.5494  77.840  0.9956 77.840  0.9956 -0.000000      0.000000  
1 1 1 0  20 22 o 52.018  1.0302 27.099  1.0708  27.099  1.0708  27.099  1.0708  52.018  1.0302 52.018  1.0302 -0.000000      0.000000  
1 1 1 0  20 23 o 27.055  1.4077 7.3837  0.7574  7.3837  0.7574  7.3837  0.7574  27.055  1.4077 27.055  1.4077 0.000000       0.000000  
1 1 1 0  20 24 o 27.517  1.4222 7.6373  0.7783  7.6373  0.7783  7.6373  0.7783  27.517  1.4222 27.517  1.4222 0.000000       0.000000  
1 1 1 0  20 25 o 41.456  1.1346 17.234  0.9392  17.234  0.9392  17.234  0.9392  41.456  1.1346 41.456  1.1346 0.000000       0.000000  
1 1 1 0  20 26 o 7.9029  4.3698 0.8806  0.9936  0.8806  0.9936  0.8806  0.9936  7.9029  4.3698 7.9029  4.3698 -0.000000      0.000000  
1 1 1 0  20 27 o 107.872 1.2886 116.502 2.7792  116.502 2.7792  116.502 2.7792  107.872 1.2886 107.872 1.2886 0.000000       0.000000  
1 1 1 0  20 28 o 90.272  1.0698 81.569  1.9309  81.569  1.9309  81.569  1.9309  90.272  1.0698 90.272  1.0698 -0.000000      0.000000  
1 1 1 0  20 29 o 62.198  1.0539 38.744  1.3101  38.744  1.3101  38.744  1.3101  62.198  1.0539 62.198  1.0539 -0.000000      0.000000  
1 1 1 0  20 30 f 51.713  1.6356 26.871  1.6879  26.871  1.6879  26.871  1.6879  51.713  1.6356 51.713  1.6356 -0.000000      0.000000  
1 1 1 0  20 31 o 20.691  3.2127 4.5355  1.2568  4.5355  1.2568  4.5355  1.2568  20.691  3.2127 20.691  3.2127 0.000000       0.000000  
1 1 1 0  20 32 o 35.264  1.4130 12.519  0.9931  12.519  0.9931  12.519  0.9931  35.264  1.4130 35.264  1.4130 0.000000       0.000000  
1 1 1 0  20 33 o 32.304  1.4805 10.526  0.9522  10.526  0.9522  10.526  0.9522  32.304  1.4805 32.304  1.4805 0.000000       0.000000  
1 1 1 0  20 34 o 27.855  2.3153 7.9810  1.2726  7.9810  1.2726  7.9810  1.2726  27.855  2.3153 27.855  2.3153 -0.000000      0.000000  
1 1 1 0  20 35 o 58.806  1.3185 34.752  1.5490  34.752  1.5490  34.752  1.5490  58.806  1.3185 58.806  1.3185 0.000000       0.000000  
1 1 1 0  20 36 o 22.115  2.4567 5.1374  1.0633  5.1374  1.0633  5.1374  1.0633  22.115  2.4567 22.115  2.4567 -0.000000      0.000000  
1 1 1 0  20 37 o 4.9735  3.3325 -0.2000 0.8925  -0.2000 0.8925  -0.2000 0.8925  4.9735  3.3325 4.9735  3.3325 -0.000000      0.000000  
1 1 1 0  20 38 o 9.0667  4.3855 1.3033  0.9193  1.3033  0.9193  1.3033  0.9193  9.0667  4.3855 9.0667  4.3855 -0.000000      0.000000  
1 1 1 0  20 39 o 5.2946  3.3998 0.1499  0.7906  0.1499  0.7906  0.1499  0.7906  5.2946  3.3998 5.2946  3.3998 0.000000       0.000000  
1 1 1 0  20 40 o 17.913  2.3263 3.4829  0.8110  3.4829  0.8110  3.4829  0.8110  17.913  2.3263 17.913  2.3263 0.000000       0.000000  
1 1 1 0  20 41 o 19.087  2.2927 3.9437  0.8542  3.9437  0.8542  3.9437  0.8542  19.087  2.2927 19.087  2.2927 0.000000       0.000000  
1 1 1 0  20 42 o 5.3380  3.5162 0.0927  0.9202  0.0927  0.9202  0.0927  0.9202  5.3380  3.5162 5.3380  3.5162 0.000000       0.000000  
1 1 1 0  20 43 o 4.6616  3.2674 -0.6079 1.0829  -0.6079 1.0829  -0.6079 1.0829  4.6616  3.2674 4.6616  3.2674 0.000000       0.000000  
1 1 1 0  20 44 o 14.809  3.1664 2.7116  0.8233  2.7116  0.8233  2.7116  0.8233  14.809  3.1664 14.809  3.1664 0.000000       0.000000  
1 1 1 0  20 45 o 5.4354  3.4402 0.4051  0.7832  0.4051  0.7832  0.4051  0.7832  5.4354  3.4402 5.4354  3.4402 0.000000       0.000000  
1 1 1 0  21 1  o 164.158 1.4291 269.569 4.6910  269.569 4.6910  269.569 4.6910  164.158 1.4291 164.158 1.4291 0.000000       0.000000  
1 1 1 0  21 2  o 138.338 1.2616 191.438 3.4900  191.438 3.4900  191.438 3.4900  138.338 1.2616 138.338 1.2616 0.000000       0.000000  
1 1 1 0  21 3  o 24.918  1.6070 6.2870  0.7940  6.2870  0.7940  6.2870  0.7940  24.918  1.6070 24.918  1.6070 0.000000       0.000000  
1 1 1 0  21 4  o 16.987  2.1619 2.9228  0.7394  2.9228  0.7394  2.9228  0.7394  16.987  2.1619 16.987  2.1619 -0.000000      0.000000  
1 1 1 0  21 5  o 11.859  3.4568 1.7218  0.7110  1.7218  0.7110  1.7218  0.7110  11.859  3.4568 11.859  3.4568 -0.000000      0.000000  
1 1 1 0  21 6  o 45.320  1.2402 20.587  1.1222  20.587  1.1222  20.587  1.1222  45.320  1.2402 45.320  1.2402 0.000000       0.000000  
1 1 1 0  21 7  o 191.429 1.6186 366.587 6.1960  366.587 6.1960  366.587 6.1960  191.429 1.6186 191.429 1.6186 0.000000       0.000000  
1 1 1 0  21 8  f 184.752 1.5735 341.464 5.8131  341.464 5.8131  341.464 5.8131  184.752 1.5735 184.752 1.5735 0.000000       0.000000  
1 1 1 0  21 9  o 99.802  1.0561 99.646  2.1075  99.646  2.1075  99.646  2.1075  99.802  1.0561 99.802  1.0561 0.000000       0.000000  
1 1 1 0  21 10 o 42.885  1.3011 18.444  1.1137  18.444  1.1137  18.444  1.1137  42.885  1.3011 42.885  1.3011 -0.000000      0.000000  
1 1 1 0  21 11 o 349.782 2.7990 1224.54 19.578  1224.54 19.578  1224.54 19.578  349.782 2.7990 349.782 2.7990 0.000000       0.000000  
1 1 1 0  21 12 o 228.002 1.8845 520.137 8.5922  520.137 8.5922  520.137 8.5922  228.002 1.8845 228.002 1.8845 -0.000000      0.000000  
1 1 1 0  21 13 o 196.932 1.6627 388.025 6.5477  388.025 6.5477  388.025 6.5477  196.932 1.6627 196.932 1.6627 0.000000       0.000000  
1 1 1 0  21 14 o 167.721 1.4582 281.445 4.8907  281.445 4.8907  281.445 4.8907  167.721 1.4582 167.721 1.4582 0.000000       0.000000  
1 1 1 0  21 15 o 30.662  1.5380 9.4757  0.9381  9.4757  0.9381  9.4757  0.9381  30.662  1.5380 30.662  1.5380 0.000000       0.000000  
1 1 1 0  21 16 o 104.465 1.0737 109.186 2.2427  109.186 2.2427  109.186 2.2427  104.465 1.0737 104.465 1.0737 -0.000000      0.000000  
1 1 1 0  21 17 f 201.866 1.7038 407.797 6.8778  407.797 6.8778  407.797 6.8778  201.866 1.7038 201.866 1.7038 0.000000       0.000000  
1 1 1 0  21 18 o 145.750 1.3246 212.561 3.8605  212.561 3.8605  212.561 3.8605  145.750 1.3246 145.750 1.3246 -0.000000      0.000000  
1 1 1 0  21 19 o 83.590  1.0034 69.921  1.6770  69.921  1.6770  69.921  1.6770  83.590  1.0034 83.590  1.0034 0.000000       0.000000  
1 1 1 0  21 20 o 9.7429  3.7945 1.3044  0.7020  1.3044  0.7020  1.3044  0.7020  9.7429  3.7945 9.7429  3.7945 -0.000000      0.000000  
1 1 1 0  21 21 o 7.6861  3.8442 0.8774  0.7149  0.8774  0.7149  0.8774  0.7149  7.6861  3.8442 7.6861  3.8442 -0.000000      0.000000  
1 1 1 0  21 22 o 24.081  1.7101 5.8916  0.8153  5.8916  0.8153  5.8916  0.8153  24.081  1.7101 24.081  1.7101 -0.000000      0.000000  
1 1 1 0  21 23 o 47.540  1.1073 22.647  1.0515  22.647  1.0515  22.647  1.0515  47.540  1.1073 47.540  1.1073 -0.000000      0.000000  
1 1 1 0  21 24 o 5.5569  3.3971 0.2887  0.7025  0.2887  0.7025  0.2887  0.7025  5.5569  3.3971 5.5569  3.3971 0.000000       0.000000  
1 1 1 0  21 25 o 20.832  2.6485 4.5583  1.0747  4.5583  1.0747  4.5583  1.0747  20.832  2.6485 20.832  2.6485 0.000000       0.000000  
1 1 1 0  21 26 o 111.895 1.3118 125.356 2.9348  125.356 2.9348  125.356 2.9348  111.895 1.3118 111.895 1.3118 -0.000000      0.000000  
1 1 1 0  21 27 o 22.195  1.8687 5.0384  0.8182  5.0384  0.8182  5.0384  0.8182  22.195  1.8687 22.195  1.8687 -0.000000      0.000000  
1 1 1 0  21 28 o 46.344  1.1646 21.535  1.0779  21.535  1.0779  21.535  1.0779  46.344  1.1646 46.344  1.1646 0.000000       0.000000  
1 1 1 0  21 29 o 16.854  3.3463 3.1645  1.0036  3.1645  1.0036  3.1645  1.0036  16.854  3.3463 16.854  3.3463 0.000000       0.000000  
1 1 1 0  21 30 o 63.949  1.5701 41.048  2.0054  41.048  2.0054  41.048  2.0054  63.949  1.5701 63.949  1.5701 -0.000000      0.000000  
1 1 1 0  21 31 o 49.946  1.3669 25.047  1.3632  25.047  1.3632  25.047  1.3632  49.946  1.3669 49.946  1.3669 0.000000       0.000000  
1 1 1 0  21 32 f 125.998 1.4619 159.178 3.6827  159.178 3.6827  159.178 3.6827  125.998 1.4619 125.998 1.4619 -0.000000      0.000000  
1 1 1 0  21 33 o 18.640  2.8643 3.6851  1.0124  3.6851  1.0124  3.6851  1.0124  18.640  2.8643 18.640  2.8643 -0.000000      0.000000  
1 1 1 0  21 34 o 48.891  1.3688 24.044  1.3361  24.044  1.3361  24.044  1.3361  48.891  1.3688 48.891  1.3688 0.000000       0.000000  
1 1 1 0  21 35 o 14.246  3.8929 2.4856  0.9574  2.4856  0.9574  2.4856  0.9574  14.246  3.8929 14.246  3.8929 -0.000000      0.000000  
1 1 1 0  21 36 o 49.968  1.3422 25.168  1.3392  25.168  1.3392  25.168  1.3392  49.968  1.3422 49.968  1.3422 0.000000       0.000000  
1 1 1 0  21 37 o 7.6097  3.9733 0.9100  0.7826  0.9100  0.7826  0.9100  0.7826  7.6097  3.9733 7.6097  3.9733 0.000000       0.000000  
1 1 1 0  21 38 f 31.591  1.4829 10.149  0.9325  10.149  0.9325  10.149  0.9325  31.591  1.4829 31.591  1.4829 0.000000       0.000000  
1 1 1 0  21 39 o 31.242  1.4883 9.9589  0.9255  9.9589  0.9255  9.9589  0.9255  31.242  1.4883 31.242  1.4883 -0.000000      0.000000  
1 1 1 0  21 40 o 4.6055  3.0934 -0.1388 0.7776  -0.1388 0.7776  -0.1388 0.7776  4.6055  3.0934 4.6055  3.0934 -0.000000      0.000000  
1 1 1 0  21 41 o 3.5455  2.5433 -0.8695 0.7603  -0.8695 0.7603  -0.8695 0.7603  3.5455  2.5433 3.5455  2.5433 -0.000000      0.000000  
1 1 1 0  21 42 o 6.3736  4.0692 0.4882  1.1170  0.4882  1.1170  0.4882  1.1170  6.3736  4.0692 6.3736  4.0692 -0.000000      0.000000  
1 1 1 0  21 43 o 3.9880  2.7907 -0.4943 0.7837  -0.4943 0.7837  -0.4943 0.7837  3.9880  2.7907 3.9880  2.7907 0.000000       0.000000  
1 1 1 0  21 44 o 4.5287  3.0750 -0.1047 0.8029  -0.1047 0.8029  -0.1047 0.8029  4.5287  3.0750 4.5287  3.0750 0.000000       0.000000  
1 1 1 0  22 0  o 531.777 5.9441 2832.18 63.202  2832.18 63.202  2832.18 63.202  531.777 5.9441 531.777 5.9441 -0.000000      0.000000  
1 1 1 0  22 1  o 202.073 1.7013 408.499 6.8745  408.499 6.8745  408.499 6.8745  202.073 1.7013 202.073 1.7013 0.000000       0.000000  
1 1 1 0  22 2  o 113.281 1.3007 128.391 2.9459  128.391 2.9459  128.391 2.9459  113.281 1.3007 113.281 1.3007 -0.000000      0.000000  
1 1 1 0  22 3  o 145.293 1.3126 211.178 3.8136  211.178 3.8136  211.178 3.8136  145.293 1.3126 145.293 1.3126 0.000000       0.000000  
1 1 1 0  22 4  o 295.420 2.3888 873.256 14.112  873.256 14.112  873.256 14.112  295.420 2.3888 295.420 2.3888 0.000000       0.000000  
1 1 1 0  22 5  o 110.431 1.1107 121.999 2.4525  121.999 2.4525  121.999 2.4525  110.431 1.1107 110.431 1.1107 -0.000000      0.000000  
1 1 1 0  22 6  o 7.0431  3.8034 0.7116  0.7363  0.7116  0.7363  0.7116  0.7363  7.0431  3.8034 7.0431  3.8034 0.000000       0.000000  
1 1 1 0  22 7  o 276.633 2.2479 765.725 12.435  765.725 12.435  765.725 12.435  276.633 2.2479 276.633 2.2479 0.000000       0.000000  
1 1 1 0  22 8  o 149.184 1.3370 222.648 3.9886  222.648 3.9886  222.648 3.9886  149.184 1.3370 149.184 1.3370 0.000000       0.000000  
1 1 1 0  22 9  f 55.760  0.9963 31.124  1.1103  31.124  1.1103  31.124  1.1103  55.760  0.9963 55.760  0.9963 0.000000       0.000000  
1 1 1 0  22 10 o 261.529 2.1348 684.440 11.165  684.440 11.165  684.440 11.165  261.529 2.1348 261.529 2.1348 0.000000       0.000000  
1 1 1 0  22 11 o 157.114 1.3883 246.962 4.3618  246.962 4.3618  246.962 4.3618  157.114 1.3883 157.114 1.3883 0.000000       0.000000  
1 1 1 0  22 12 o 112.344 1.2986 126.292 2.9169  126.292 2.9169  126.292 2.9169  112.344 1.2986 112.344 1.2986 0.000000       0.000000  
1 1 1 0  22 13 o 110.848 1.1089 122.934 2.4578  122.934 2.4578  122.934 2.4578  110.848 1.1089 110.848 1.1089 0.000000       0.000000  
1 1 1 0  22 14 o 90.801  1.1906 82.510  2.1613  82.510  2.1613  82.510  2.1613  90.801  1.1906 90.801  1.1906 0.000000       0.000000  
1 1 1 0  22 15 o 6.1329  3.4925 0.4983  0.6591  0.4983  0.6591  0.4983  0.6591  6.1329  3.4925 6.1329  3.4925 0.000000       0.000000  
1 1 1 0  22 16 o 46.970  1.0239 22.098  0.9609  22.098  0.9609  22.098  0.9609  46.970  1.0239 46.970  1.0239 -0.000000      0.000000  
1 1 1 0  22 17 o 106.696 1.1024 113.910 2.3518  113.910 2.3518  113.910 2.3518  106.696 1.1024 106.696 1.1024 0.000000       0.000000  
1 1 1 0  22 18 o 80.391  0.9991 64.674  1.6059  64.674  1.6059  64.674  1.6059  80.391  0.9991 80.391  0.9991 0.000000       0.000000  
1 1 1 0  22 19 o 4.2998  2.8855 -0.2134 0.6740  -0.2134 0.6740  -0.2134 0.6740  4.2998  2.8855 4.2998  2.8855 -0.000000      0.000000  
1 1 1 0  22 20 o 39.268  1.1638 15.467  0.9122  15.467  0.9122  15.467  0.9122  39.268  1.1638 39.268  1.1638 0.000000       0.000000  
1 1 1 0  22 21 o 135.767 1.2863 184.475 3.4921  184.475 3.4921  184.475 3.4921  135.767 1.2863 135.767 1.2863 0.000000       0.000000  
1 1 1 0  22 22 o 94.506  1.0904 89.389  2.0603  89.389  2.0603  89.389  2.0603  94.506  1.0904 94.506  1.0904 0.000000       0.000000  
1 1 1 0  22 23 o 13.875  3.3204 2.2314  0.7987  2.2314  0.7987  2.2314  0.7987  13.875  3.3204 13.875  3.3204 0.000000       0.000000  
1 1 1 0  22 24 o 127.123 1.7208 161.877 4.3731  161.877 4.3731  161.877 4.3731  127.123 1.7208 127.123 1.7208 0.000000       0.000000  
1 1 1 0  22 25 o 50.133  1.4947 25.227  1.4958  25.227  1.4958  25.227  1.4958  50.133  1.4947 50.133  1.4947 0.000000       0.000000  
1 1 1 0  22 26 o 10.811  3.8623 1.5506  0.7604  1.5506  0.7604  1.5506  0.7604  10.811  3.8623 10.811  3.8623 0.000000       0.000000  
1 1 1 0  22 27 o 59.335  1.0681 35.264  1.2666  35.264  1.2666  35.264  1.2666  59.335  1.0681 59.335  1.0681 0.000000       0.000000  
1 1 1 0  22 28 o 26.358  2.0145 7.0872  1.0497  7.0872  1.0497  7.0872  1.0497  26.358  2.0145 26.358  2.0145 -0.000000      0.000000  
1 1 1 0  22 29 o 91.804  1.5883 84.523  2.9143  84.523  2.9143  84.523  2.9143  91.804  1.5883 91.804  1.5883 0.000000       0.000000  
1 1 1 0  22 30 o 60.193  1.6155 36.401  1.9417  36.401  1.9417  36.401  1.9417  60.193  1.6155 60.193  1.6155 0.000000       0.000000  
1 1 1 0  22 31 o 138.219 1.5498 191.599 4.2831  191.599 4.2831  191.599 4.2831  138.219 1.5498 138.219 1.5498 0.000000       0.000000  
1 1 1 0  22 32 o 26.309  1.9859 7.0777  1.0331  7.0777  1.0331  7.0777  1.0331  26.309  1.9859 26.309  1.9859 0.000000       0.000000  
1 1 1 0  22 33 o 61.820  1.2748 38.379  1.5746  38.379  1.5746  38.379  1.5746  61.820  1.2748 61.820  1.2748 -0.000000      0.000000  
1 1 1 0  22 34 o 24.741  1.8108 6.2628  0.8864  6.2628  0.8864  6.2628  0.8864  24.741  1.8108 24.741  1.8108 0.000000       0.000000  
1 1 1 0  22 35 o 13.556  3.4900 2.2156  0.8164  2.2156  0.8164  2.2156  0.8164  13.556  3.4900 13.556  3.4900 0.000000       0.000000  
1 1 1 0  22 36 o 21.127  2.0229 4.6559  0.8403  4.6559  0.8403  4.6559  0.8403  21.127  2.0229 21.127  2.0229 0.000000       0.000000  
1 1 1 0  22 37 o 33.291  1.4196 11.246  0.9415  11.246  0.9415  11.246  0.9415  33.291  1.4196 33.291  1.4196 0.000000       0.000000  
1 1 1 0  22 38 o 3.9069  2.7461 -0.6476 0.7756  -0.6476 0.7756  -0.6476 0.7756  3.9069  2.7461 3.9069  2.7461 0.000000       0.000000  
1 1 1 0  22 39 o 10.438  4.0277 1.6101  0.7938  1.6101  0.7938  1.6101  0.7938  10.438  4.0277 10.438  4.0277 0.000000       0.000000  
1 1 1 0  22 40 o 6.9560  3.8531 0.8083  0.7744  0.8083  0.7744  0.8083  0.7744  6.9560  3.8531 6.9560  3.8531 0.000000       0.000000  
1 1 1 0  22 41 o 6.0669  3.9085 0.3475  1.0580  0.3475  1.0580  0.3475  1.0580  6.0669  3.9085 6.0669  3.9085 0.000000       0.000000  
1 1 1 0  22 42 o 3.9992  2.8367 -0.7132 0.8742  -0.7132 0.8742  -0.7132 0.8742  3.9992  2.8367 3.9992  2.8367 0.000000       0.000000  
1 1 1 0  22 43 o 4.0218  2.8131 -0.4521 0.7945  -0.4521 0.7945  -0.4521 0.7945  4.0218  2.8131 4.0218  2.8131 0.000000       0.000000  
1 1 1 0  22 44 o 11.267  4.0000 1.9840  0.8188  1.9840  0.8188  1.9840  0.8188  11.267  4.0000 11.267  4.0000 -0.000000      0.000000  
1 1 1 0  23 1  o 126.906 1.2025 161.114 3.0515  161.114 3.0515  161.114 3.0515  126.906 1.2025 126.906 1.2025 -0.000000      0.000000  
1 1 1 0  23 2  o 94.049  1.0321 88.493  1.9408  88.493  1.9408  88.493  1.9408  94.049  1.0321 94.049  1.0321 0.000000       0.000000  
1 1 1 0  23 3  o 131.608 1.2299 173.277 3.2366  173.277 3.2366  173.277 3.2366  131.608 1.2299 131.608 1.2299 0.000000       0.000000  
1 1 1 0  23 4  o 242.389 1.9950 587.865 9.6700  587.865 9.6700  587.865 9.6700  242.389 1.9950 242.389 1.9950 0.000000       0.000000  
1 1 1 0  23 5  o 271.702 2.2132 738.720 12.025  738.720 12.025  738.720 12.025  271.702 2.2132 271.702 2.2132 0.000000       0.000000  
1 1 1 0  23 6  o 124.683 1.1892 155.524 2.9649  155.524 2.9649  155.524 2.9649  124.683 1.1892 124.683 1.1892 -0.000000      0.000000  
1 1 1 0  23 7  o 110.096 1.1090 121.266 2.4413  121.266 2.4413  121.266 2.4413  110.096 1.1090 110.096 1.1090 0.000000       0.000000  
1 1 1 0  23 8  o 94.652  1.0322 89.633  1.9534  89.633  1.9534  89.633  1.9534  94.652  1.0322 94.652  1.0322 -0.000000      0.000000  
1 1 1 0  23 9  o 37.858  1.1450 14.374  0.8652  14.374  0.8652  14.374  0.8652  37.858  1.1450 37.858  1.1450 0.000000       0.000000  
1 1 1 0  23 10 o 234.880 1.9401 552.107 9.1125  552.107 9.1125  552.107 9.1125  234.880 1.9401 234.880 1.9401 0.000000       0.000000  
1 1 1 0  23 11 o 76.046  0.9816 57.868  1.4923  57.868  1.4923  57.868  1.4923  76.046  0.9816 76.046  0.9816 -0.000000      0.000000  
1 1 1 0  23 12 o 22.327  1.6954 5.0730  0.7484  5.0730  0.7484  5.0730  0.7484  22.327  1.6954 22.327  1.6954 0.000000       0.000000  
1 1 1 0  23 13 o 154.142 1.3718 237.734 4.2283  237.734 4.2283  237.734 4.2283  154.142 1.3718 154.142 1.3718 0.000000       0.000000  
1 1 1 0  23 14 o 13.574  2.7637 2.0551  0.6643  2.0551  0.6643  2.0551  0.6643  13.574  2.7637 13.574  2.7637 0.000000       0.000000  
1 1 1 0  23 15 o 6.2047  3.5204 0.5150  0.6669  0.5150  0.6669  0.5150  0.6669  6.2047  3.5204 6.2047  3.5204 0.000000       0.000000  
1 1 1 0  23 16 o 36.902  1.1508 13.662  0.8475  13.662  0.8475  13.662  0.8475  36.902  1.1508 36.902  1.1508 -0.000000      0.000000  
1 1 1 0  23 17 o 31.321  1.2903 9.8647  0.8053  9.8647  0.8053  9.8647  0.8053  31.321  1.2903 31.321  1.2903 0.000000       0.000000  
1 1 1 0  23 18 o 17.814  2.1023 3.3083  0.7314  3.3083  0.7314  3.3083  0.7314  17.814  2.1023 17.814  2.1023 -0.000000      0.000000  
1 1 1 0  23 19 o 178.176 1.5540 317.780 5.5366  317.780 5.5366  317.780 5.5366  178.176 1.5540 178.176 1.5540 0.000000       0.000000  
1 1 1 0  23 20 o 31.790  1.4152 10.173  0.8960  10.173  0.8960  10.173  0.8960  31.790  1.4152 31.790  1.4152 0.000000       0.000000  
1 1 1 0  23 21 o 58.158  1.0623 33.873  1.2347  33.873  1.2347  33.873  1.2347  58.158  1.0623 58.158  1.0623 0.000000       0.000000  
1 1 1 0  23 22 o 94.251  1.0989 88.911  2.0708  88.911  2.0708  88.911  2.0708  94.251  1.0989 94.251  1.0989 -0.000000      0.000000  
1 1 1 0  23 23 o 119.437 1.6639 142.899 3.9728  142.899 3.9728  142.899 3.9728  119.437 1.6639 119.437 1.6639 -0.000000      0.000000  
1 1 1 0  23 24 o 8.0527  4.4429 0.9198  1.0241  0.9198  1.0241  0.9198  1.0241  8.0527  4.4429 8.0527  4.4429 -0.000000      0.000000  
1 1 1 0  23 25 o 27.714  1.5606 7.7635  0.8593  7.7635  0.8593  7.7635  0.8593  27.714  1.5606 27.714  1.5606 0.000000       0.000000  
1 1 1 0  23 26 o 29.129  1.5562 8.5691  0.9012  8.5691  0.9012  8.5691  0.9012  29.129  1.5562 29.129  1.5562 0.000000       0.000000  
1 1 1 0  23 27 o 31.226  1.7181 9.8591  1.0662  9.8591  1.0662  9.8591  1.0662  31.226  1.7181 31.226  1.7181 0.000000       0.000000  
1 1 1 0  23 28 o 29.792  2.2536 9.0622  1.3275  9.0622  1.3275  9.0622  1.3275  29.792  2.2536 29.792  2.2536 -0.000000      0.000000  
1 1 1 0  23 29 o 9.1252  4.8667 1.2395  1.1935  1.2395  1.1935  1.2395  1.1935  9.1252  4.8667 9.1252  4.8667 -0.000000      0.000000  
1 1 1 0  23 30 o 75.353  1.2551 56.923  1.8904  56.923  1.8904  56.923  1.8904  75.353  1.2551 75.353  1.2551 0.000000       0.000000  
1 1 1 0  23 31 o 14.114  3.9295 2.4354  0.9586  2.4354  0.9586  2.4354  0.9586  14.114  3.9295 14.114  3.9295 0.000000       0.000000  
1 1 1 0  23 32 o 18.701  2.3234 3.6895  0.8470  3.6895  0.8470  3.6895  0.8470  18.701  2.3234 18.701  2.3234 -0.000000      0.000000  
1 1 1 0  23 33 o 6.7971  3.8711 0.6458  0.8098  0.6458  0.8098  0.6458  0.8098  6.7971  3.8711 6.7971  3.8711 0.000000       0.000000  
1 1 1 0  23 34 f 9.3994  4.1434 1.3190  0.8113  1.3190  0.8113  1.3190  0.8113  9.3994  4.1434 9.3994  4.1434 0.000000       0.000000  
1 1 1 0  23 35 o 50.520  1.1927 25.708  1.2036  25.708  1.2036  25.708  1.2036  50.520  1.1927 50.520  1.1927 -0.000000      0.000000  
1 1 1 0  23 36 o 38.714  1.3107 15.156  1.0123  15.156  1.0123  15.156  1.0123  38.714  1.3107 38.714  1.3107 -0.000000      0.000000  
1 1 1 0  23 37 o 7.2606  3.9249 0.8361  0.7847  0.8361  0.7847  0.8361  0.7847  7.2606  3.9249 7.2606  3.9249 0.000000       0.000000  
1 1 1 0  23 38 o 11.991  3.7702 1.9236  0.7916  1.9236  0.7916  1.9236  0.7916  11.991  3.7702 11.991  3.7702 0.000000       0.000000  
1 1 1 0  23 39 o 11.306  3.8966 1.7946  0.7918  1.7946  0.7918  1.7946  0.7918  11.306  3.8966 11.306  3.8966 -0.000000      0.000000  
1 1 1 0  23 40 o 5.3914  3.5450 0.1113  0.9299  0.1113  0.9299  0.1113  0.9299  5.3914  3.5450 5.3914  3.5450 -0.000000      0.000000  
1 1 1 0  23 41 o 6.6825  4.1307 0.7225  1.0615  0.7225  1.0615  0.7225  1.0615  6.6825  4.1307 6.6825  4.1307 -0.000000      0.000000  
1 1 1 0  23 42 o 8.4132  4.0676 1.2716  0.7907  1.2716  0.7907  1.2716  0.7907  8.4132  4.0676 8.4132  4.0676 -0.000000      0.000000  
1 1 1 0  23 43 f 10.386  4.0706 1.7610  0.8059  1.7610  0.8059  1.7610  0.8059  10.386  4.0706 10.386  4.0706 0.000000       0.000000  
1 1 1 0  24 0  o 78.154  1.3918 61.146  2.1740  61.146  2.1740  61.146  2.1740  78.154  1.3918 78.154  1.3918 -0.000000      0.000000  
1 1 1 0  24 1  o 84.937  0.9991 72.182  1.6967  72.182  1.6967  72.182  1.6967  84.937  0.9991 84.937  0.9991 0.000000       0.000000  
1 1 1 0  24 2  o 138.428 1.2757 191.710 3.5313  191.710 3.5313  191.710 3.5313  138.428 1.2757 138.428 1.2757 0.000000       0.000000  
1 1 1 0  24 3  o 175.673 1.5169 308.769 5.3285  308.769 5.3285  308.769 5.3285  175.673 1.5169 175.673 1.5169 0.000000       0.000000  
1 1 1 0  24 4  o 42.374  1.0930 17.994  0.9250  17.994  0.9250  17.994  0.9250  42.374  1.0930 42.374  1.0930 -0.000000      0.000000  
1 1 1 0  24 5  o 187.400 1.5996 351.390 5.9942  351.390 5.9942  351.390 5.9942  187.400 1.5996 187.400 1.5996 0.000000       0.000000  
1 1 1 0  24 6  o 93.197  1.0289 86.902  1.9173  86.902  1.9173  86.902  1.9173  93.197  1.0289 93.197  1.0289 -0.000000      0.000000  
1 1 1 0  24 7  o 90.850  1.0188 82.582  1.8506  82.582  1.8506  82.582  1.8506  90.850  1.0188 90.850  1.0188 -0.000000      0.000000  
1 1 1 0  24 8  o 153.826 1.3718 236.754 4.2197  236.754 4.2197  236.754 4.2197  153.826 1.3718 153.826 1.3718 0.000000       0.000000  
1 1 1 0  24 9  o 172.756 1.4999 298.628 5.1816  298.628 5.1816  298.628 5.1816  172.756 1.4999 172.756 1.4999 -0.000000      0.000000  
1 1 1 0  24 10 o 51.096  1.0121 26.144  1.0334  26.144  1.0334  26.144  1.0334  51.096  1.0121 51.096  1.0121 0.000000       0.000000  
1 1 1 0  24 11 o 117.053 1.1514 137.089 2.6949  137.089 2.6949  137.089 2.6949  117.053 1.1514 117.053 1.1514 0.000000       0.000000  
1 1 1 0  24 12 o 62.229  0.9745 38.761  1.2122  38.761  1.2122  38.761  1.2122  62.229  0.9745 62.229  0.9745 -0.000000      0.000000  
1 1 1 0  24 13 o 20.308  1.8209 4.2261  0.7283  4.2261  0.7283  4.2261  0.7283  20.308  1.8209 20.308  1.8209 -0.000000      0.000000  
1 1 1 0  24 14 o 34.843  1.1961 12.188  0.8314  12.188  0.8314  12.188  0.8314  34.843  1.1961 34.843  1.1961 0.000000       0.000000  
1 1 1 0  24 15 o 76.371  0.9999 58.372  1.5267  58.372  1.5267  58.372  1.5267  76.371  0.9999 76.371  0.9999 0.000000       0.000000  
1 1 1 0  24 16 f 157.486 1.4091 248.229 4.4375  248.229 4.4375  248.229 4.4375  157.486 1.4091 157.486 1.4091 -0.000000      0.000000  
1 1 1 0  24 17 o 70.673  1.1995 50.013  1.6943  50.013  1.6943  50.013  1.6943  70.673  1.1995 70.673  1.1995 0.000000       0.000000  
1 1 1 0  24 18 o 142.341 1.3229 202.778 3.7652  202.778 3.7652  202.778 3.7652  142.341 1.3229 142.341 1.3229 0.000000       0.000000  
1 1 1 0  24 19 o 23.383  1.7737 5.5682  0.8201  5.5682  0.8201  5.5682  0.8201  23.383  1.7737 23.383  1.7737 0.000000       0.000000  
1 1 1 0  24 20 o 225.687 1.8971 510.177 8.5617  510.177 8.5617  510.177 8.5617  225.687 1.8971 225.687 1.8971 -0.000000      0.000000  
1 1 1 0  24 21 o 123.026 1.4483 151.538 3.5624  151.538 3.5624  151.538 3.5624  123.026 1.4483 123.026 1.4483 -0.000000      0.000000  
1 1 1 0  24 22 o 97.349  1.5221 94.938  2.9618  94.938  2.9618  94.938  2.9618  97.349  1.5221 97.349  1.5221 -0.000000      0.000000  
1 1 1 0  24 23 o 10.093  4.7094 1.5065  1.0518  1.5065  1.0518  1.5065  1.0518  10.093  4.7094 10.093  4.7094 -0.000000      0.000000  
1 1 1 0  24 24 o 13.609  4.2318 2.3307  1.0063  2.3307  1.0063  2.3307  1.0063  13.609  4.2318 13.609  4.2318 0.000000       0.000000  
1 1 1 0  24 25 o 129.555 1.5064 168.126 3.9021  168.126 3.9021  168.126 3.9021  129.555 1.5064 129.555 1.5064 0.000000       0.000000  
1 1 1 0  24 26 o 17.291  2.5924 3.1367  0.8563  3.1367  0.8563  3.1367  0.8563  17.291  2.5924 17.291  2.5924 -0.000000      0.000000  
1 1 1 0  24 27 o 55.784  1.5807 31.258  1.7605  31.258  1.7605  31.258  1.7605  55.784  1.5807 55.784  1.5807 0.000000       0.000000  
1 1 1 0  24 28 o 32.640  2.0874 10.829  1.3512  10.829  1.3512  10.829  1.3512  32.640  2.0874 32.640  2.0874 0.000000       0.000000  
1 1 1 0  24 29 o 6.4670  3.7819 0.5258  0.8016  0.5258  0.8016  0.5258  0.8016  6.4670  3.7819 6.4670  3.7819 0.000000       0.000000  
1 1 1 0  24 30 o 4.5346  3.0807 -0.3416 0.8074  -0.3416 0.8074  -0.3416 0.8074  4.5346  3.0807 4.5346  3.0807 -0.000000      0.000000  
1 1 1 0  24 31 o 17.995  2.3757 3.4364  0.8315  3.4364  0.8315  3.4364  0.8315  17.995  2.3757 17.995  2.3757 -0.000000      0.000000  
1 1 1 0  24 32 o 3.8759  2.7309 -0.7283 0.7763  -0.7283 0.7763  -0.7283 0.7763  3.8759  2.7309 3.8759  2.7309 -0.000000      0.000000  
1 1 1 0  24 33 o 20.521  2.0634 4.3866  0.8313  4.3866  0.8313  4.3866  0.8313  20.521  2.0634 20.521  2.0634 0.000000       0.000000  
1 1 1 0  24 34 o 11.900  3.7827 1.8466  0.7900  1.8466  0.7900  1.8466  0.7900  11.900  3.7827 11.900  3.7827 0.000000       0.000000  
1 1 1 0  24 35 o 21.413  2.0265 4.7887  0.8534  4.7887  0.8534  4.7887  0.8534  21.413  2.0265 21.413  2.0265 -0.000000      0.000000  
1 1 1 0  24 36 o 5.1794  3.3323 0.1322  0.7652  0.1322  0.7652  0.1322  0.7652  5.1794  3.3323 5.1794  3.3323 0.000000       0.000000  
1 1 1 0  24 37 o 15.442  2.9299 2.7364  0.8127  2.7364  0.8127  2.7364  0.8127  15.442  2.9299 15.442  2.9299 -0.000000      0.000000  
1 1 1 0  24 38 o 28.135  1.6324 8.1617  0.9121  8.1617  0.9121  8.1617  0.9121  28.135  1.6324 28.135  1.6324 0.000000       0.000000  
1 1 1 0  24 39 o 25.904  1.7662 7.0011  0.9064  7.0011  0.9064  7.0011  0.9064  25.904  1.7662 25.904  1.7662 0.000000       0.000000  
1 1 1 0  24 40 o 15.988  4.1275 3.4075  1.1386  3.4075  1.1386  3.4075  1.1386  15.988  4.1275 15.988  4.1275 -0.000000      0.000000  
1 1 1 0  24 41 o 6.1648  3.6803 0.6254  0.7851  0.6254  0.7851  0.6254  0.7851  6.1648  3.6803 6.1648  3.6803 -0.000000      0.000000  
1 1 1 0  24 42 o 6.6809  3.8074 0.8368  0.7840  0.8368  0.7840  0.8368  0.7840  6.6809  3.8074 6.6809  3.8074 -0.000000      0.000000  
1 1 1 0  25 1  o 131.633 1.2304 173.360 3.2385  173.360 3.2385  173.360 3.2385  131.633 1.2304 131.633 1.2304 -0.000000      0.000000  
1 1 1 0  25 2  f 73.337  0.9689 53.820  1.4206  53.820  1.4206  53.820  1.4206  73.337  0.9689 73.337  0.9689 0.000000       0.000000  
1 1 1 0  25 3  o 107.715 1.0964 116.085 2.3615  116.085 2.3615  116.085 2.3615  107.715 1.0964 107.715 1.0964 -0.000000      0.000000  
1 1 1 0  25 4  o 84.298  1.0002 71.103  1.6858  71.103  1.6858  71.103  1.6858  84.298  1.0002 84.298  1.0002 -0.000000      0.000000  
1 1 1 0  25 5  o 64.564  0.9777 41.721  1.2618  41.721  1.2618  41.721  1.2618  64.564  0.9777 64.564  0.9777 -0.000000      0.000000  
1 1 1 0  25 6  o 202.607 1.7081 410.797 6.9202  410.797 6.9202  410.797 6.9202  202.607 1.7081 202.607 1.7081 0.000000       0.000000  
1 1 1 0  25 7  o 79.679  0.9857 63.528  1.5703  63.528  1.5703  63.528  1.5703  79.679  0.9857 79.679  0.9857 0.000000       0.000000  
1 1 1 0  25 8  o 38.200  1.1235 14.634  0.8567  14.634  0.8567  14.634  0.8567  38.200  1.1235 38.200  1.1235 -0.000000      0.000000  
1 1 1 0  25 9  o 30.125  1.3134 9.1305  0.7881  9.1305  0.7881  9.1305  0.7881  30.125  1.3134 30.125  1.3134 0.000000       0.000000  
1 1 1 0  25 10 o 38.186  1.1298 14.625  0.8612  14.625  0.8612  14.625  0.8612  38.186  1.1298 38.186  1.1298 -0.000000      0.000000  
1 1 1 0  25 11 o 3.7420  2.6149 -0.5848 0.6832  -0.5848 0.6832  -0.5848 0.6832  3.7420  2.6149 3.7420  2.6149 0.000000       0.000000  
1 1 1 0  25 12 o 134.697 1.2657 181.563 3.4091  181.563 3.4091  181.563 3.4091  134.697 1.2657 134.697 1.2657 0.000000       0.000000  
1 1 1 0  25 13 o 174.589 1.5253 305.091 5.3250  305.091 5.3250  305.091 5.3250  174.589 1.5253 174.589 1.5253 0.000000       0.000000  
1 1 1 0  25 14 o 56.787  1.0280 32.290  1.1667  32.290  1.1667  32.290  1.1667  56.787  1.0280 56.787  1.0280 -0.000000      0.000000  
1 1 1 0  25 15 o 104.966 1.1186 110.260 2.3477  110.260 2.3477  110.260 2.3477  104.966 1.1186 104.966 1.1186 0.000000       0.000000  
1 1 1 0  25 16 o 69.411  1.0142 48.225  1.4072  48.225  1.4072  48.225  1.4072  69.411  1.0142 69.411  1.0142 -0.000000      0.000000  
1 1 1 0  25 17 o 24.414  1.6977 6.0527  0.8208  6.0527  0.8208  6.0527  0.8208  24.414  1.6977 24.414  1.6977 -0.000000      0.000000  
1 1 1 0  25 18 o 159.214 1.4409 253.762 4.5872  253.762 4.5872  253.762 4.5872  159.214 1.4409 159.214 1.4409 -0.000000      0.000000  
1 1 1 0  25 19 o 98.872  1.5706 97.921  3.1040  97.921  3.1040  97.921  3.1040  98.872  1.5706 98.872  1.5706 -0.000000      0.000000  
1 1 1 0  25 20 o 80.854  1.5057 65.503  2.4330  65.503  2.4330  65.503  2.4330  80.854  1.5057 80.854  1.5057 -0.000000      0.000000  
1 1 1 0  25 21 o 156.780 2.8185 246.944 8.8312  246.944 8.8312  246.944 8.8312  156.780 2.8185 156.780 2.8185 -0.000000      0.000000  
1 1 1 0  25 22 o 37.122  2.0160 13.929  1.4875  13.929  1.4875  13.929  1.4875  37.122  2.0160 37.122  2.0160 0.000000       0.000000  
1 1 1 0  25 23 o 40.405  1.5760 16.423  1.2693  16.423  1.2693  16.423  1.2693  40.405  1.5760 40.405  1.5760 0.000000       0.000000  
1 1 1 0  25 24 o 36.088  1.6682 13.129  1.1985  13.129  1.1985  13.129  1.1985  36.088  1.6682 36.088  1.6682 0.000000       0.000000  
1 1 1 0  25 25 o 5.2918  3.5358 -0.2455 0.9886  -0.2455 0.9886  -0.2455 0.9886  5.2918  3.5358 5.2918  3.5358 0.000000       0.000000  
1 1 1 0  25 26 o 34.695  1.9770 12.194  1.3625  12.194  1.3625  12.194  1.3625  34.695  1.9770 34.695  1.9770 -0.000000      0.000000  
1 1 1 0  25 27 o 80.890  1.5504 65.663  2.5062  65.663  2.5062  65.663  2.5062  80.890  1.5504 80.890  1.5504 -0.000000      0.000000  
1 1 1 0  25 28 o 5.0829  3.3314 -0.0465 0.8132  -0.0465 0.8132  -0.0465 0.8132  5.0829  3.3314 5.0829  3.3314 -0.000000      0.000000  
1 1 1 0  25 29 o 21.325  2.0490 4.7002  0.8590  4.7002  0.8590  4.7002  0.8590  21.325  2.0490 21.325  2.0490 -0.000000      0.000000  
1 1 1 0  25 30 o 50.823  1.1694 25.937  1.1873  25.937  1.1873  25.937  1.1873  50.823  1.1694 50.823  1.1694 0.000000       0.000000  
1 1 1 0  25 31 o 22.525  1.9447 5.2280  0.8636  5.2280  0.8636  5.2280  0.8636  22.525  1.9447 22.525  1.9447 0.000000       0.000000  
1 1 1 0  25 32 f 18.757  2.2567 3.7182  0.8261  3.7182  0.8261  3.7182  0.8261  18.757  2.2567 18.757  2.2567 -0.000000      0.000000  
1 1 1 0  25 33 o 30.681  1.8151 9.6311  1.1057  9.6311  1.1057  9.6311  1.1057  30.681  1.8151 30.681  1.8151 -0.000000      0.000000  
1 1 1 0  25 34 o 10.394  3.9837 1.5378  0.7786  1.5378  0.7786  1.5378  0.7786  10.394  3.9837 10.394  3.9837 0.000000       0.000000  
1 1 1 0  25 35 o 23.939  1.8020 5.9203  0.8531  5.9203  0.8531  5.9203  0.8531  23.939  1.8020 23.939  1.8020 0.000000       0.000000  
1 1 1 0  25 36 o 21.033  2.0309 4.6712  0.8396  4.6712  0.8396  4.6712  0.8396  21.033  2.0309 21.033  2.0309 0.000000       0.000000  
1 1 1 0  25 37 o 16.508  2.6293 3.0127  0.8147  3.0127  0.8147  3.0127  0.8147  16.508  2.6293 16.508  2.6293 -0.000000      0.000000  
1 1 1 0  25 38 o 8.0401  4.0121 1.1020  0.7781  1.1020  0.7781  1.1020  0.7781  8.0401  4.0121 8.0401  4.0121 0.000000       0.000000  
1 1 1 0  25 39 o 5.0957  3.4734 -0.1930 1.0380  -0.1930 1.0380  -0.1930 1.0380  5.0957  3.4734 5.0957  3.4734 -0.000000      0.000000  
1 1 1 0  25 40 o 4.1933  2.9266 -0.4871 0.8504  -0.4871 0.8504  -0.4871 0.8504  4.1933  2.9266 4.1933  2.9266 0.000000       0.000000  
1 1 1 0  25 41 o 6.8202  3.8663 0.8736  0.8036  0.8736  0.8036  0.8736  0.8036  6.8202  3.8663 6.8202  3.8663 -0.000000      0.000000  
1 1 1 0  26 0  o 92.831  1.4560 86.259  2.7017  86.259  2.7017  86.259  2.7017  92.831  1.4560 92.831  1.4560 -0.000000      0.000000  
1 1 1 0  26 1  o 34.609  1.1938 12.024  0.8242  12.024  0.8242  12.024  0.8242  34.609  1.1938 34.609  1.1938 0.000000       0.000000  
1 1 1 0  26 2  o 153.759 1.3755 236.570 4.2293  236.570 4.2293  236.570 4.2293  153.759 1.3755 153.759 1.3755 0.000000       0.000000  
1 1 1 0  26 3  o 105.586 1.0921 111.549 2.3056  111.549 2.3056  111.549 2.3056  105.586 1.0921 105.586 1.0921 0.000000       0.000000  
1 1 1 0  26 4  o 154.236 1.3783 238.049 4.2508  238.049 4.2508  238.049 4.2508  154.236 1.3783 154.236 1.3783 -0.000000      0.000000  
1 1 1 0  26 5  o 18.480  1.9787 3.5346  0.7165  3.5346  0.7165  3.5346  0.7165  18.480  1.9787 18.480  1.9787 -0.000000      0.000000  
1 1 1 0  26 6  o 84.545  1.0074 71.527  1.7029  71.527  1.7029  71.527  1.7029  84.545  1.0074 84.545  1.0074 0.000000       0.000000  
1 1 1 0  26 7  o 93.561  1.0459 87.595  1.9565  87.595  1.9565  87.595  1.9565  93.561  1.0459 93.561  1.0459 -0.000000      0.000000  
1 1 1 0  26 8  o 55.771  1.0006 31.143  1.1153  31.143  1.1153  31.143  1.1153  55.771  1.0006 55.771  1.0006 0.000000       0.000000  
1 1 1 0  26 9  o 123.739 1.1972 153.220 2.9621  153.220 2.9621  153.220 2.9621  123.739 1.1972 123.739 1.1972 -0.000000      0.000000  
1 1 1 0  26 10 f 53.996  1.0135 29.196  1.0936  29.196  1.0936  29.196  1.0936  53.996  1.0135 53.996  1.0135 0.000000       0.000000  
1 1 1 0  26 11 o 100.196 1.0838 100.463 2.1712  100.463 2.1712  100.463 2.1712  100.196 1.0838 100.196 1.0838 -0.000000      0.000000  
1 1 1 0  26 12 o 6.3425  3.5914 0.5415  0.6924  0.5415  0.6924  0.5415  0.6924  6.3425  3.5914 6.3425  3.5914 -0.000000      0.000000  
1 1 1 0  26 13 o 18.665  2.0439 3.6121  0.7470  3.6121  0.7470  3.6121  0.7470  18.665  2.0439 18.665  2.0439 -0.000000      0.000000  
1 1 1 0  26 14 o 69.379  1.0143 48.182  1.4068  48.182  1.4068  48.182  1.4068  69.379  1.0143 69.379  1.0143 0.000000       0.000000  
1 1 1 0  26 15 o 74.441  1.0218 55.467  1.5206  55.467  1.5206  55.467  1.5206  74.441  1.0218 74.441  1.0218 0.000000       0.000000  
1 1 1 0  26 16 o 10.603  3.9051 1.5094  0.7637  1.5094  0.7637  1.5094  0.7637  10.603  3.9051 10.603  3.9051 -0.000000      0.000000  
1 1 1 0  26 17 o 15.368  2.9077 2.5959  0.8032  2.5959  0.8032  2.5959  0.8032  15.368  2.9077 15.368  2.9077 0.000000       0.000000  
1 1 1 0  26 18 o 20.484  2.5661 4.4012  1.0244  4.4012  1.0244  4.4012  1.0244  20.484  2.5661 20.484  2.5661 0.000000       0.000000  
1 1 1 0  26 19 o 46.320  2.3093 21.668  2.1280  21.668  2.1280  21.668  2.1280  46.320  2.3093 46.320  2.3093 -0.000000      0.000000  
1 1 1 0  26 20 o 104.781 2.2494 110.199 4.7089  110.199 4.7089  110.199 4.7089  104.781 2.2494 104.781 2.2494 0.000000       0.000000  
1 1 1 0  26 21 o 16.029  4.4058 3.1078  1.2196  3.1078  1.2196  3.1078  1.2196  16.029  4.4058 16.029  4.4058 -0.000000      0.000000  
1 1 1 0  26 22 o 16.405  3.6526 3.0738  1.0455  3.0738  1.0455  3.0738  1.0455  16.405  3.6526 16.405  3.6526 0.000000       0.000000  
1 1 1 0  26 23 o 58.970  1.3284 34.870  1.5649  34.870  1.5649  34.870  1.5649  58.970  1.3284 58.970  1.3284 -0.000000      0.000000  
1 1 1 0  26 24 o 15.927  3.2606 2.8466  0.9187  2.8466  0.9187  2.8466  0.9187  15.927  3.2606 15.927  3.2606 -0.000000      0.000000  
1 1 1 0  26 25 o 120.824 1.8500 146.546 4.4681  146.546 4.4681  146.546 4.4681  120.824 1.8500 120.824 1.8500 -0.000000      0.000000  
1 1 1 0  26 26 o 74.766  1.7266 56.160  2.5788  56.160  2.5788  56.160  2.5788  74.766  1.7266 74.766  1.7266 -0.000000      0.000000  
1 1 1 0  26 27 o 6.1638  3.7115 0.4174  0.8106  0.4174  0.8106  0.4174  0.8106  6.1638  3.7115 6.1638  3.7115 -0.000000      0.000000  
1 1 1 0  26 28 o 24.323  1.8343 6.0471  0.8822  6.0471  0.8822  6.0471  0.8822  24.323  1.8343 24.323  1.8343 0.000000       0.000000  
1 1 1 0  26 29 o 26.436  1.6871 7.1117  0.8845  7.1117  0.8845  7.1117  0.8845  26.436  1.6871 26.436  1.6871 -0.000000      0.000000  
1 1 1 0  26 30 o 3.2471  2.3567 -1.2998 0.7580  -1.2998 0.7580  -1.2998 0.7580  3.2471  2.3567 3.2471  2.3567 -0.000000      0.000000  
1 1 1 0  26 31 o 11.261  3.9217 1.7052  0.7967  1.7052  0.7967  1.7052  0.7967  11.261  3.9217 11.261  3.9217 0.000000       0.000000  
1 1 1 0  26 32 f 13.189  3.4450 2.1180  0.7836  2.1180  0.7836  2.1180  0.7836  13.189  3.4450 13.189  3.4450 -0.000000      0.000000  
1 1 1 0  26 33 o 24.976  1.7573 6.4146  0.8690  6.4146  0.8690  6.4146  0.8690  24.976  1.7573 24.976  1.7573 -0.000000      0.000000  
1 1 1 0  26 34 o 59.077  1.1191 35.161  1.3212  35.161  1.3212  35.161  1.3212  59.077  1.1191 59.077  1.1191 0.000000       0.000000  
1 1 1 0  26 35 o 3.2921  2.3837 -1.1459 0.7509  -1.1459 0.7509  -1.1459 0.7509  3.2921  2.3837 3.2921  2.3837 -0.000000      0.000000  
1 1 1 0  26 36 o 4.4835  3.0303 -0.1921 0.7674  -0.1921 0.7674  -0.1921 0.7674  4.4835  3.0303 4.4835  3.0303 0.000000       0.000000  
1 1 1 0  26 37 o 39.176  1.3318 15.663  1.0409  15.663  1.0409  15.663  1.0409  39.176  1.3318 39.176  1.3318 -0.000000      0.000000  
1 1 1 0  26 38 o 6.6935  4.1516 0.6723  1.0794  0.6723  1.0794  0.6723  1.0794  6.6935  4.1516 6.6935  4.1516 -0.000000      0.000000  
1 1 1 0  26 39 o 3.9505  2.8605 -1.4355 1.0839  -1.4355 1.0839  -1.4355 1.0839  3.9505  2.8605 3.9505  2.8605 0.000000       0.000000  
1 1 1 0  26 40 o 24.802  1.8454 6.5708  0.9053  6.5708  0.9053  6.5708  0.9053  24.802  1.8454 24.802  1.8454 0.000000       0.000000  
1 1 1 0  27 1  f 24.523  1.5544 6.0898  0.7560  6.0898  0.7560  6.0898  0.7560  24.523  1.5544 24.523  1.5544 -0.000000      0.000000  
1 1 1 0  27 2  o 123.350 1.1932 152.256 2.9430  152.256 2.9430  152.256 2.9430  123.350 1.1932 123.350 1.1932 -0.000000      0.000000  
1 1 1 0  27 3  o 168.322 1.4796 283.567 4.9802  283.567 4.9802  283.567 4.9802  168.322 1.4796 168.322 1.4796 -0.000000      0.000000  
1 1 1 0  27 4  o 79.373  1.0010 63.049  1.5885  63.049  1.5885  63.049  1.5885  79.373  1.0010 79.373  1.0010 -0.000000      0.000000  
1 1 1 0  27 5  o 72.758  0.9985 52.983  1.4524  52.983  1.4524  52.983  1.4524  72.758  0.9985 72.758  0.9985 0.000000       0.000000  
1 1 1 0  27 6  o 78.100  1.0083 61.046  1.5743  61.046  1.5743  61.046  1.5743  78.100  1.0083 78.100  1.0083 0.000000       0.000000  
1 1 1 0  27 7  o 22.365  1.7187 5.0945  0.7598  5.0945  0.7598  5.0945  0.7598  22.365  1.7187 22.365  1.7187 0.000000       0.000000  
1 1 1 0  27 8  o 71.724  1.0007 51.490  1.4348  51.490  1.4348  51.490  1.4348  71.724  1.0007 71.724  1.0007 -0.000000      0.000000  
1 1 1 0  27 9  o 58.476  1.0192 34.237  1.1912  34.237  1.1912  34.237  1.1912  58.476  1.0192 58.476  1.0192 -0.000000      0.000000  
1 1 1 0  27 10 o 121.398 1.1983 147.484 2.9087  147.484 2.9087  147.484 2.9087  121.398 1.1983 121.398 1.1983 -0.000000      0.000000  
1 1 1 0  27 11 o 69.750  1.0130 48.698  1.4124  48.698  1.4124  48.698  1.4124  69.750  1.0130 69.750  1.0130 0.000000       0.000000  
1 1 1 0  27 12 o 7.0353  3.7676 0.7190  0.7176  0.7190  0.7176  0.7190  0.7176  7.0353  3.7676 7.0353  3.7676 0.000000       0.000000  
1 1 1 0  27 13 o 43.513  1.1261 18.981  0.9785  18.981  0.9785  18.981  0.9785  43.513  1.1261 43.513  1.1261 0.000000       0.000000  
1 1 1 0  27 14 o 57.475  1.0566 33.082  1.2136  33.082  1.2136  33.082  1.2136  57.475  1.0566 57.475  1.0566 -0.000000      0.000000  
1 1 1 0  27 15 o 101.196 1.3027 102.522 2.6357  102.522 2.6357  102.522 2.6357  101.196 1.3027 101.196 1.3027 0.000000       0.000000  
1 1 1 0  27 16 o 109.261 1.3486 119.525 2.9460  119.525 2.9460  119.525 2.9460  109.261 1.3486 109.261 1.3486 0.000000       0.000000  
1 1 1 0  27 17 o 41.117  1.9209 17.046  1.5723  17.046  1.5723  17.046  1.5723  41.117  1.9209 41.117  1.9209 0.000000       0.000000  
1 1 1 0  27 18 o 84.003  2.1042 70.841  3.5302  70.841  3.5302  70.841  3.5302  84.003  2.1042 84.003  2.1042 -0.000000      0.000000  
1 1 1 0  27 19 o 24.822  3.1690 6.2782  1.5821  6.2782  1.5821  6.2782  1.5821  24.822  3.1690 24.822  3.1690 -0.000000      0.000000  
1 1 1 0  27 20 o 61.980  1.3003 38.502  1.6103  38.502  1.6103  38.502  1.6103  61.980  1.3003 61.980  1.3003 0.000000       0.000000  
1 1 1 0  27 21 o 62.758  1.1239 39.456  1.4097  39.456  1.4097  39.456  1.4097  62.758  1.1239 62.758  1.1239 -0.000000      0.000000  
1 1 1 0  27 22 o 35.281  1.4489 12.530  1.0186  12.530  1.0186  12.530  1.0186  35.281  1.4489 35.281  1.4489 0.000000       0.000000  
1 1 1 0  27 23 o 61.536  1.1438 37.948  1.4066  37.948  1.4066  37.948  1.4066  61.536  1.1438 61.536  1.1438 -0.000000      0.000000  
1 1 1 0  27 24 o 103.698 1.7593 107.955 3.6464  107.955 3.6464  107.955 3.6464  103.698 1.7593 103.698 1.7593 0.000000       0.000000  
1 1 1 0  27 25 o 13.229  5.5189 2.5231  1.4520  2.5231  1.4520  2.5231  1.4520  13.229  5.5189 13.229  5.5189 0.000000       0.000000  
1 1 1 0  27 26 o 6.2946  3.8145 0.4195  0.8686  0.4195  0.8686  0.4195  0.8686  6.2946  3.8145 6.2946  3.8145 0.000000       0.000000  
1 1 1 0  27 27 o 47.018  1.2090 22.205  1.1352  22.205  1.1352  22.205  1.1352  47.018  1.2090 47.018  1.2090 -0.000000      0.000000  
1 1 1 0  27 28 o 50.525  1.1687 25.639  1.1796  25.639  1.1796  25.639  1.1796  50.525  1.1687 50.525  1.1687 -0.000000      0.000000  
1 1 1 0  27 29 o 9.2664  4.1025 1.2750  0.7954  1.2750  0.7954  1.2750  0.7954  9.2664  4.1025 9.2664  4.1025 0.000000       0.000000  
1 1 1 0  27 30 o 14.743  3.0619 2.4834  0.7965  2.4834  0.7965  2.4834  0.7965  14.743  3.0619 14.743  3.0619 0.000000       0.000000  
1 1 1 0  27 31 o 6.5999  3.7585 0.6332  0.7633  0.6332  0.7633  0.6332  0.7633  6.5999  3.7585 6.5999  3.7585 0.000000       0.000000  
1 1 1 0  27 32 o 27.045  1.6278 7.4802  0.8738  7.4802  0.8738  7.4802  0.8738  27.045  1.6278 27.045  1.6278 0.000000       0.000000  
1 1 1 0  27 33 o 19.045  2.2230 3.8622  0.8272  3.8622  0.8272  3.8622  0.8272  19.045  2.2230 19.045  2.2230 -0.000000      0.000000  
1 1 1 0  27 34 o 15.076  2.9530 2.6238  0.7943  2.6238  0.7943  2.6238  0.7943  15.076  2.9530 15.076  2.9530 0.000000       0.000000  
1 1 1 0  27 35 o 11.962  3.6997 1.9038  0.7728  1.9038  0.7728  1.9038  0.7728  11.962  3.6997 11.962  3.6997 -0.000000      0.000000  
1 1 1 0  27 36 o 4.8112  3.1817 0.0225  0.7635  0.0225  0.7635  0.0225  0.7635  4.8112  3.1817 4.8112  3.1817 0.000000       0.000000  
1 1 1 0  27 37 o 17.466  3.0608 3.5534  0.9782  3.5534  0.9782  3.5534  0.9782  17.466  3.0608 17.466  3.0608 -0.000000      0.000000  
1 1 1 0  27 38 o 23.137  2.6939 6.0337  1.2179  6.0337  1.2179  6.0337  1.2179  23.137  2.6939 23.137  2.6939 -0.000000      0.000000  
1 1 1 0  27 39 o 35.860  1.4338 13.326  1.0248  13.326  1.0248  13.326  1.0248  35.860  1.4338 35.860  1.4338 0.000000       0.000000  
1 1 1 0  27 40 o 16.957  2.6651 3.3685  0.8514  3.3685  0.8514  3.3685  0.8514  16.957  2.6651 16.957  2.6651 0.000000       0.000000  
1 1 1 0  28 0  o 68.799  1.4259 47.409  1.9601  47.409  1.9601  47.409  1.9601  68.799  1.4259 68.799  1.4259 0.000000       0.000000  
1 1 1 0  28 1  o 37.171  1.2012 13.866  0.8909  13.866  0.8909  13.866  0.8909  37.171  1.2012 37.171  1.2012 -0.000000      0.000000  
1 1 1 0  28 2  o 34.466  1.2430 11.931  0.8544  11.931  0.8544  11.931  0.8544  34.466  1.2430 34.466  1.2430 -0.000000      0.000000  
1 1 1 0  28 3  o 11.778  3.5103 1.7142  0.7187  1.7142  0.7187  1.7142  0.7187  11.778  3.5103 11.778  3.5103 0.000000       0.000000  
1 1 1 0  28 4  o 176.397 1.5437 311.464 5.4453  311.464 5.4453  311.464 5.4453  176.397 1.5437 176.397 1.5437 -0.000000      0.000000  
1 1 1 0  28 5  o 9.6809  3.9300 1.3116  0.7422  1.3116  0.7422  1.3116  0.7422  9.6809  3.9300 9.6809  3.9300 0.000000       0.000000  
1 1 1 0  28 6  o 14.593  2.7370 2.3348  0.7193  2.3348  0.7193  2.3348  0.7193  14.593  2.7370 14.593  2.7370 0.000000       0.000000  
1 1 1 0  28 7  o 8.7515  3.9089 1.1120  0.7221  1.1120  0.7221  1.1120  0.7221  8.7515  3.9089 8.7515  3.9089 0.000000       0.000000  
1 1 1 0  28 8  o 60.269  1.0263 36.369  1.2363  36.369  1.2363  36.369  1.2363  60.269  1.0263 60.269  1.0263 0.000000       0.000000  
1 1 1 0  28 9  o 5.0710  3.2317 0.1029  0.7017  0.1029  0.7017  0.1029  0.7017  5.0710  3.2317 5.0710  3.2317 0.000000       0.000000  
1 1 1 0  28 10 o 25.617  1.6046 6.6459  0.8155  6.6459  0.8155  6.6459  0.8155  25.617  1.6046 25.617  1.6046 0.000000       0.000000  
1 1 1 0  28 11 o 51.086  1.2817 26.164  1.3077  26.164  1.3077  26.164  1.3077  51.086  1.2817 51.086  1.2817 -0.000000      0.000000  
1 1 1 0  28 12 o 82.520  1.2237 68.180  2.0185  68.180  2.0185  68.180  2.0185  82.520  1.2237 82.520  1.2237 -0.000000      0.000000  
1 1 1 0  28 13 o 56.343  1.2531 31.812  1.4105  31.812  1.4105  31.812  1.4105  56.343  1.2531 56.343  1.2531 -0.000000      0.000000  
1 1 1 0  28 14 o 24.535  2.0650 6.1578  0.9994  6.1578  0.9994  6.1578  0.9994  24.535  2.0650 24.535  2.0650 0.000000       0.000000  
1 1 1 0  28 15 o 5.4827  3.5590 0.0055  0.9022  0.0055  0.9022  0.0055  0.9022  5.4827  3.5590 5.4827  3.5590 -0.000000      0.000000  
1 1 1 0  28 16 o 7.2820  4.6456 0.2189  1.4534  0.2189  1.4534  0.2189  1.4534  7.2820  4.6456 7.2820  4.6456 0.000000       0.000000  
1 1 1 0  28 17 o 16.314  5.3163 3.4207  1.5301  3.4207  1.5301  3.4207  1.5301  16.314  5.3163 16.314  5.3163 -0.000000      0.000000  
1 1 1 0  28 18 o 43.871  1.4391 19.331  1.2597  19.331  1.2597  19.331  1.2597  43.871  1.4391 43.871  1.4391 -0.000000      0.000000  
1 1 1 0  28 19 o 47.048  1.1964 22.198  1.1241  22.198  1.1241  22.198  1.1241  47.048  1.1964 47.048  1.1964 0.000000       0.000000  
1 1 1 0  28 20 f 35.297  1.4238 12.539  1.0016  12.539  1.0016  12.539  1.0016  35.297  1.4238 35.297  1.4238 -0.000000      0.000000  
1 1 1 0  28 21 o 5.9348  3.6903 0.2798  0.8570  0.2798  0.8570  0.2798  0.8570  5.9348  3.6903 5.9348  3.6903 0.000000       0.000000  
1 1 1 0  28 22 o 12.033  4.8358 2.0411  1.1272  2.0411  1.1272  2.0411  1.1272  12.033  4.8358 12.033  4.8358 -0.000000      0.000000  
1 1 1 0  28 23 o 8.6266  4.9475 1.0115  1.3333  1.0115  1.3333  1.0115  1.3333  8.6266  4.9475 8.6266  4.9475 0.000000       0.000000  
1 1 1 0  28 25 o 6.1980  3.7846 0.3856  0.8696  0.3856  0.8696  0.3856  0.8696  6.1980  3.7846 6.1980  3.7846 -0.000000      0.000000  
1 1 1 0  28 26 o 19.829  2.3024 4.1251  0.8922  4.1251  0.8922  4.1251  0.8922  19.829  2.3024 19.829  2.3024 -0.000000      0.000000  
1 1 1 0  28 27 f 27.983  1.7832 7.9782  0.9897  7.9782  0.9897  7.9782  0.9897  27.983  1.7832 27.983  1.7832 0.000000       0.000000  
1 1 1 0  28 28 o 41.951  1.2516 17.715  1.0480  17.715  1.0480  17.715  1.0480  41.951  1.2516 41.951  1.2516 0.000000       0.000000  
1 1 1 0  28 29 o 57.181  1.1305 32.882  1.2917  32.882  1.2917  32.882  1.2917  57.181  1.1305 57.181  1.1305 0.000000       0.000000  
1 1 1 0  28 30 o 6.1179  3.6350 0.4822  0.7599  0.4822  0.7599  0.4822  0.7599  6.1179  3.6350 6.1179  3.6350 -0.000000      0.000000  
1 1 1 0  28 31 f 5.4307  3.4119 0.2424  0.7550  0.2424  0.7550  0.2424  0.7550  5.4307  3.4119 5.4307  3.4119 0.000000       0.000000  
1 1 1 0  28 32 o 34.457  1.3796 12.050  0.9474  12.050  0.9474  12.050  0.9474  34.457  1.3796 34.457  1.3796 0.000000       0.000000  
1 1 1 0  28 33 o 5.7105  3.5250 0.3793  0.7709  0.3793  0.7709  0.3793  0.7709  5.7105  3.5250 5.7105  3.5250 -0.000000      0.000000  
1 1 1 0  28 34 o 8.3476  4.0508 1.1515  0.7849  1.1515  0.7849  1.1515  0.7849  8.3476  4.0508 8.3476  4.0508 -0.000000      0.000000  
1 1 1 0  28 35 o 16.321  2.6360 2.9811  0.8043  2.9811  0.8043  2.9811  0.8043  16.321  2.6360 16.321  2.6360 0.000000       0.000000  
1 1 1 0  28 36 o 4.6736  3.1273 -0.0548 0.7802  -0.0548 0.7802  -0.0548 0.7802  4.6736  3.1273 4.6736  3.1273 0.000000       0.000000  
1 1 1 0  28 37 o 14.384  4.6200 3.0474  1.1687  3.0474  1.1687  3.0474  1.1687  14.384  4.6200 14.384  4.6200 0.000000       0.000000  
1 1 1 0  28 38 o 36.469  1.4024 13.759  1.0195  13.759  1.0195  13.759  1.0195  36.469  1.4024 36.469  1.4024 -0.000000      0.000000  
1 1 1 0  28 39 o 6.0040  3.6636 0.6408  0.8136  0.6408  0.8136  0.6408  0.8136  6.0040  3.6636 6.0040  3.6636 0.000000       0.000000  
1 1 1 0  29 1  o 102.149 1.1149 104.431 2.2771  104.431 2.2771  104.431 2.2771  102.149 1.1149 102.149 1.1149 0.000000       0.000000  
1 1 1 0  29 2  o 48.603  1.1046 23.670  1.0725  23.670  1.0725  23.670  1.0725  48.603  1.1046 48.603  1.1046 -0.000000      0.000000  
1 1 1 0  29 3  o 20.191  1.9598 4.1967  0.7777  4.1967  0.7777  4.1967  0.7777  20.191  1.9598 20.191  1.9598 0.000000       0.000000  
1 1 1 0  29 4  o 50.840  1.0818 25.894  1.0989  25.894  1.0989  25.894  1.0989  50.840  1.0818 50.840  1.0818 -0.000000      0.000000  
1 1 1 0  29 5  o 33.803  1.3107 11.486  0.8833  11.486  0.8833  11.486  0.8833  33.803  1.3107 33.803  1.3107 0.000000       0.000000  
1 1 1 0  29 6  o 4.9399  3.2037 0.0077  0.7288  0.0077  0.7288  0.0077  0.7288  4.9399  3.2037 4.9399  3.2037 -0.000000      0.000000  
1 1 1 0  29 7  o 41.429  1.1968 17.216  0.9898  17.216  0.9898  17.216  0.9898  41.429  1.1968 41.429  1.1968 0.000000       0.000000  
1 1 1 0  29 8  o 73.964  1.2094 54.781  1.7880  54.781  1.7880  54.781  1.7880  73.964  1.2094 73.964  1.2094 -0.000000      0.000000  
1 1 1 0  29 9  o 20.665  2.3267 4.4393  0.9406  4.4393  0.9406  4.4393  0.9406  20.665  2.3267 20.665  2.3267 0.000000       0.000000  
1 1 1 0  29 10 o 45.192  1.3709 20.495  1.2366  20.495  1.2366  20.495  1.2366  45.192  1.3709 45.192  1.3709 0.000000       0.000000  
1 1 1 0  29 11 o 39.294  1.3015 15.502  1.0203  15.502  1.0203  15.502  1.0203  39.294  1.3015 39.294  1.3015 -0.000000      0.000000  
1 1 1 0  29 12 o 72.052  1.2379 51.998  1.7827  51.998  1.7827  51.998  1.7827  72.052  1.2379 72.052  1.2379 0.000000       0.000000  
1 1 1 0  29 13 o 6.0156  3.7607 0.2543  0.9033  0.2543  0.9033  0.2543  0.9033  6.0156  3.7607 6.0156  3.7607 0.000000       0.000000  
1 1 1 0  29 14 o 5.6283  3.7362 -0.1848 1.0659  -0.1848 1.0659  -0.1848 1.0659  5.6283  3.7362 5.6283  3.7362 0.000000       0.000000  
1 1 1 0  29 15 o 41.693  1.7087 17.500  1.4196  17.500  1.4196  17.500  1.4196  41.693  1.7087 41.693  1.7087 0.000000       0.000000  
1 1 1 0  29 16 o 53.742  1.5247 28.989  1.6359  28.989  1.6359  28.989  1.6359  53.742  1.5247 53.742  1.5247 -0.000000      0.000000  
1 1 1 0  29 17 o 76.887  1.0922 59.198  1.6788  59.198  1.6788  59.198  1.6788  76.887  1.0922 76.887  1.0922 0.000000       0.000000  
1 1 1 0  29 18 o 25.537  1.8093 6.6352  0.9148  6.6352  0.9148  6.6352  0.9148  25.537  1.8093 25.537  1.8093 -0.000000      0.000000  
1 1 1 0  29 19 o 72.710  1.0987 52.956  1.5969  52.956  1.5969  52.956  1.5969  72.710  1.0987 72.710  1.0987 0.000000       0.000000  
1 1 1 0  29 20 o 10.054  4.3424 1.4620  0.8925  1.4620  0.8925  1.4620  0.8925  10.054  4.3424 10.054  4.3424 -0.000000      0.000000  
1 1 1 0  29 21 o 34.127  2.2634 11.859  1.5309  11.859  1.5309  11.859  1.5309  34.127  2.2634 34.127  2.2634 0.000000       0.000000  
1 1 1 0  29 22 o 52.414  1.8106 27.668  1.8930  27.668  1.8930  27.668  1.8930  52.414  1.8106 52.414  1.8106 0.000000       0.000000  
1 1 1 0  29 23 o 37.010  1.6549 13.831  1.2197  13.831  1.2197  13.831  1.2197  37.010  1.6549 37.010  1.6549 -0.000000      0.000000  
1 1 1 0  29 24 o 40.304  1.5693 16.385  1.2608  16.385  1.2608  16.385  1.2608  40.304  1.5693 40.304  1.5693 -0.000000      0.000000  
1 1 1 0  29 25 o 21.619  2.1030 4.8453  0.8935  4.8453  0.8935  4.8453  0.8935  21.619  2.1030 21.619  2.1030 -0.000000      0.000000  
1 1 1 0  29 26 o 31.781  1.5619 10.229  0.9876  10.229  0.9876  10.229  0.9876  31.781  1.5619 31.781  1.5619 0.000000       0.000000  
1 1 1 0  29 27 o 7.9120  4.0761 0.9687  0.8164  0.9687  0.8164  0.9687  0.8164  7.9120  4.0761 7.9120  4.0761 -0.000000      0.000000  
1 1 1 0  29 28 o 7.7366  4.2229 0.9288  0.9155  0.9288  0.9155  0.9288  0.9155  7.7366  4.2229 7.7366  4.2229 0.000000       0.000000  
1 1 1 0  29 29 o 6.4956  3.7167 0.6106  0.7505  0.6106  0.7505  0.6106  0.7505  6.4956  3.7167 6.4956  3.7167 0.000000       0.000000  
1 1 1 0  29 30 o 12.911  3.4401 2.0525  0.7658  2.0525  0.7658  2.0525  0.7658  12.911  3.4401 12.911  3.4401 -0.000000      0.000000  
1 1 1 0  29 31 o 23.682  1.7799 5.8031  0.8336  5.8031  0.8336  5.8031  0.8336  23.682  1.7799 23.682  1.7799 -0.000000      0.000000  
1 1 1 0  29 32 o 12.836  3.4869 2.0861  0.7724  2.0861  0.7724  2.0861  0.7724  12.836  3.4869 12.836  3.4869 -0.000000      0.000000  
1 1 1 0  29 33 o 18.494  2.2373 3.7019  0.8074  3.7019  0.8074  3.7019  0.8074  18.494  2.2373 18.494  2.2373 -0.000000      0.000000  
1 1 1 0  29 34 o 5.7786  3.5274 0.4487  0.7549  0.4487  0.7549  0.4487  0.7549  5.7786  3.5274 5.7786  3.5274 -0.000000      0.000000  
1 1 1 0  29 35 o 7.6628  4.0010 1.0401  0.7935  1.0401  0.7935  1.0401  0.7935  7.6628  4.0010 7.6628  4.0010 0.000000       0.000000  
1 1 1 0  29 36 o 8.6853  4.6981 1.4767  1.1249  1.4767  1.1249  1.4767  1.1249  8.6853  4.6981 8.6853  4.6981 0.000000       0.000000  
1 1 1 0  29 37 o 3.6000  2.5855 -0.8278 0.7923  -0.8278 0.7923  -0.8278 0.7923  3.6000  2.5855 3.6000  2.5855 0.000000       0.000000  
1 1 1 0  29 38 o 17.389  2.5277 3.4700  0.8476  3.4700  0.8476  3.4700  0.8476  17.389  2.5277 17.389  2.5277 -0.000000      0.000000  
1 1 1 0  30 0  o 117.100 1.6958 137.286 3.9697  137.286 3.9697  137.286 3.9697  117.100 1.6958 117.100 1.6958 0.000000       0.000000  
1 1 1 0  30 1  o 39.292  1.2327 15.493  0.9666  15.493  0.9666  15.493  0.9666  39.292  1.2327 39.292  1.2327 -0.000000      0.000000  
1 1 1 0  30 2  o 13.774  3.2149 2.1853  0.7691  2.1853  0.7691  2.1853  0.7691  13.774  3.2149 13.774  3.2149 0.000000       0.000000  
1 1 1 0  30 3  f 6.0348  3.6178 0.3979  0.7638  0.3979  0.7638  0.3979  0.7638  6.0348  3.6178 6.0348  3.6178 -0.000000      0.000000  
1 1 1 0  30 4  o 101.490 1.1309 103.093 2.2948  103.093 2.2948  103.093 2.2948  101.490 1.1309 101.490 1.1309 0.000000       0.000000  
1 1 1 0  30 5  o 43.626  1.3663 19.103  1.1896  19.103  1.1896  19.103  1.1896  43.626  1.3663 43.626  1.3663 0.000000       0.000000  
1 1 1 0  30 6  o 55.041  1.2639 30.364  1.3896  30.364  1.3896  30.364  1.3896  55.041  1.2639 55.041  1.2639 -0.000000      0.000000  
1 1 1 0  30 7  o 86.190  1.2504 74.388  2.1545  74.388  2.1545  74.388  2.1545  86.190  1.2504 86.190  1.2504 -0.000000      0.000000  
1 1 1 0  30 8  o 70.114  1.2462 49.242  1.7463  49.242  1.7463  49.242  1.7463  70.114  1.2462 70.114  1.2462 0.000000       0.000000  
1 1 1 0  30 9  o 105.282 1.3354 110.987 2.8109  110.987 2.8109  110.987 2.8109  105.282 1.3354 105.282 1.3354 0.000000       0.000000  
1 1 1 0  30 10 o 181.619 1.8536 330.499 6.7314  330.499 6.7314  330.499 6.7314  181.619 1.8536 181.619 1.8536 0.000000       0.000000  
1 1 1 0  30 11 o 151.191 1.6284 228.997 4.9228  228.997 4.9228  228.997 4.9228  151.191 1.6284 151.191 1.6284 0.000000       0.000000  
1 1 1 0  30 12 f 59.045  1.2544 34.943  1.4798  34.943  1.4798  34.943  1.4798  59.045  1.2544 59.045  1.2544 0.000000       0.000000  
1 1 1 0  30 13 o 22.858  2.5650 5.4384  1.1471  5.4384  1.1471  5.4384  1.1471  22.858  2.5650 22.858  2.5650 0.000000       0.000000  
1 1 1 0  30 14 o 70.106  1.4719 49.277  2.0617  49.277  2.0617  49.277  2.0617  70.106  1.4719 70.106  1.4719 -0.000000      0.000000  
1 1 1 0  30 15 o 34.382  1.4716 11.904  1.0079  11.904  1.0079  11.904  1.0079  34.382  1.4716 34.382  1.4716 0.000000       0.000000  
1 1 1 0  30 16 o 11.284  4.0690 1.7012  0.8391  1.7012  0.8391  1.7012  0.8391  11.284  4.0690 11.284  4.0690 0.000000       0.000000  
1 1 1 0  30 17 o 46.933  1.2132 22.098  1.1371  22.098  1.1371  22.098  1.1371  46.933  1.2132 46.933  1.2132 -0.000000      0.000000  
1 1 1 0  30 18 o 34.385  1.4670 11.912  1.0049  11.912  1.0049  11.912  1.0049  34.385  1.4670 34.385  1.4670 -0.000000      0.000000  
1 1 1 0  30 19 o 52.400  1.7755 27.640  1.8560  27.640  1.8560  27.640  1.8560  52.400  1.7755 52.400  1.7755 0.000000       0.000000  
1 1 1 0  30 20 o 74.759  1.6624 56.138  2.4828  56.138  2.4828  56.138  2.4828  74.759  1.6624 74.759  1.6624 0.000000       0.000000  
1 1 1 0  30 21 o 29.923  2.4504 9.2034  1.4474  9.2034  1.4474  9.2034  1.4474  29.923  2.4504 29.923  2.4504 -0.000000      0.000000  
1 1 1 0  30 22 o 88.257  1.2974 78.155  2.2890  78.155  2.2890  78.155  2.2890  88.257  1.2974 88.257  1.2974 0.000000       0.000000  
1 1 1 0  30 23 o 8.9326  4.2131 1.2070  0.8431  1.2070  0.8431  1.2070  0.8431  8.9326  4.2131 8.9326  4.2131 0.000000       0.000000  
1 1 1 0  30 24 o 24.420  1.9063 6.1180  0.9199  6.1180  0.9199  6.1180  0.9199  24.420  1.9063 24.420  1.9063 0.000000       0.000000  
1 1 1 0  30 25 o 4.3041  2.9724 -0.4775 0.8088  -0.4775 0.8088  -0.4775 0.8088  4.3041  2.9724 4.3041  2.9724 -0.000000      0.000000  
1 1 1 0  30 26 o 7.8084  4.0824 0.9500  0.8270  0.9500  0.8270  0.9500  0.8270  7.8084  4.0824 7.8084  4.0824 0.000000       0.000000  
1 1 1 0  30 27 o 10.497  4.0614 1.5709  0.8063  1.5709  0.8063  1.5709  0.8063  10.497  4.0614 10.497  4.0614 0.000000       0.000000  
1 1 1 0  30 28 o 41.238  1.3369 17.195  1.1001  17.195  1.1001  17.195  1.1001  41.238  1.3369 41.238  1.3369 0.000000       0.000000  
1 1 1 0  30 29 o 17.051  2.3129 3.0543  0.7774  3.0543  0.7774  3.0543  0.7774  17.051  2.3129 17.051  2.3129 0.000000       0.000000  
1 1 1 0  30 30 o 11.178  3.7440 1.6963  0.7446  1.6963  0.7446  1.6963  0.7446  11.178  3.7440 11.178  3.7440 -0.000000      0.000000  
1 1 1 0  30 31 o 20.418  2.0442 4.4253  0.8196  4.4253  0.8196  4.4253  0.8196  20.418  2.0442 20.418  2.0442 0.000000       0.000000  
1 1 1 0  30 32 o 7.9117  3.9649 1.0520  0.7611  1.0520  0.7611  1.0520  0.7611  7.9117  3.9649 7.9117  3.9649 -0.000000      0.000000  
1 1 1 0  30 33 o 7.4334  3.9473 0.9494  0.7825  0.9494  0.7825  0.9494  0.7825  7.4334  3.9473 7.4334  3.9473 0.000000       0.000000  
1 1 1 0  30 34 o 3.3166  2.4013 -1.0656 0.7564  -1.0656 0.7564  -1.0656 0.7564  3.3166  2.4013 3.3166  2.4013 0.000000       0.000000  
1 1 1 0  30 35 o 3.7380  2.7356 -1.7471 1.0845  -1.7471 1.0845  -1.7471 1.0845  3.7380  2.7356 3.7380  2.7356 0.000000       0.000000  
1 1 1 0  30 36 o 8.6699  4.1622 1.3740  0.8265  1.3740  0.8265  1.3740  0.8265  8.6699  4.1622 8.6699  4.1622 0.000000       0.000000  
1 1 1 0  31 1  o 127.067 1.4555 161.680 3.6977  161.680 3.6977  161.680 3.6977  127.067 1.4555 127.067 1.4555 0.000000       0.000000  
1 1 1 0  31 2  o 25.878  2.0534 6.8352  1.0497  6.8352  1.0497  6.8352  1.0497  25.878  2.0534 25.878  2.0534 -0.000000      0.000000  
1 1 1 0  31 3  o 109.935 1.3607 121.016 2.9907  121.016 2.9907  121.016 2.9907  109.935 1.3607 109.935 1.3607 -0.000000      0.000000  
1 1 1 0  31 4  o 118.605 1.4129 140.866 3.3505  140.866 3.3505  140.866 3.3505  118.605 1.4129 118.605 1.4129 0.000000       0.000000  
1 1 1 0  31 5  o 52.369  1.3464 27.504  1.4081  27.504  1.4081  27.504  1.4081  52.369  1.3464 52.369  1.3464 0.000000       0.000000  
1 1 1 0  31 6  o 49.704  1.3422 24.783  1.3321  24.783  1.3321  24.783  1.3321  49.704  1.3422 49.704  1.3422 -0.000000      0.000000  
1 1 1 0  31 7  o 11.733  4.3616 1.8617  0.9479  1.8617  0.9479  1.8617  0.9479  11.733  4.3616 11.733  4.3616 0.000000       0.000000  
1 1 1 0  31 8  o 42.355  1.2530 18.003  1.0594  18.003  1.0594  18.003  1.0594  42.355  1.2530 42.355  1.2530 0.000000       0.000000  
1 1 1 0  31 9  o 19.524  2.2388 3.9707  0.8545  3.9707  0.8545  3.9707  0.8545  19.524  2.2388 19.524  2.2388 0.000000       0.000000  
1 1 1 0  31 10 o 107.931 1.6498 116.753 3.5593  116.753 3.5593  116.753 3.5593  107.931 1.6498 107.931 1.6498 -0.000000      0.000000  
1 1 1 0  31 11 f 103.091 1.6123 106.531 3.3224  106.531 3.3224  106.531 3.3224  103.091 1.6123 103.091 1.6123 -0.000000      0.000000  
1 1 1 0  31 12 o 21.191  2.8621 4.6235  1.1973  4.6235  1.1973  4.6235  1.1973  21.191  2.8621 21.191  2.8621 0.000000       0.000000  
1 1 1 0  31 13 o 40.569  1.4892 16.553  1.2048  16.553  1.2048  16.553  1.2048  40.569  1.4892 40.569  1.4892 -0.000000      0.000000  
1 1 1 0  31 14 o 41.580  1.2753 17.361  1.0583  17.361  1.0583  17.361  1.0583  41.580  1.2753 41.580  1.2753 0.000000       0.000000  
1 1 1 0  31 15 o 63.340  1.1195 40.202  1.4172  40.202  1.4172  40.202  1.4172  63.340  1.1195 63.340  1.1195 0.000000       0.000000  
1 1 1 0  31 16 o 57.012  1.1453 32.585  1.3047  32.585  1.3047  32.585  1.3047  57.012  1.1453 57.012  1.1453 0.000000       0.000000  
1 1 1 0  31 18 o 58.096  1.6904 33.943  1.9604  33.943  1.9604  33.943  1.9604  58.096  1.6904 58.096  1.6904 0.000000       0.000000  
1 1 1 0  31 19 o 34.737  2.1703 12.284  1.4957  12.284  1.4957  12.284  1.4957  34.737  2.1703 34.737  2.1703 0.000000       0.000000  
1 1 1 0  31 20 o 5.1800  3.3807 -0.0113 0.8272  -0.0113 0.8272  -0.0113 0.8272  5.1800  3.3807 5.1800  3.3807 -0.000000      0.000000  
1 1 1 0  31 21 o 11.035  4.0904 1.6658  0.8350  1.6658  0.8350  1.6658  0.8350  11.035  4.0904 11.035  4.0904 0.000000       0.000000  
1 1 1 0  31 22 o 4.5314  3.0682 -0.2986 0.7917  -0.2986 0.7917  -0.2986 0.7917  4.5314  3.0682 4.5314  3.0682 -0.000000      0.000000  
1 1 1 0  31 23 o 13.630  3.5129 2.2304  0.8262  2.2304  0.8262  2.2304  0.8262  13.630  3.5129 13.630  3.5129 -0.000000      0.000000  
1 1 1 0  31 24 o 19.388  2.2610 3.9671  0.8565  3.9671  0.8565  3.9671  0.8565  19.388  2.2610 19.388  2.2610 0.000000       0.000000  
1 1 1 0  31 25 o 31.306  1.5530 9.9635  0.9673  9.9635  0.9673  9.9635  0.9673  31.306  1.5530 31.306  1.5530 -0.000000      0.000000  
1 1 1 0  31 26 o 44.653  1.2684 20.123  1.1307  20.123  1.1307  20.123  1.1307  44.653  1.2684 44.653  1.2684 0.000000       0.000000  
1 1 1 0  31 27 o 28.601  1.6616 8.3681  0.9438  8.3681  0.9438  8.3681  0.9438  28.601  1.6616 28.601  1.6616 -0.000000      0.000000  
1 1 1 0  31 28 o 4.8093  3.2053 -0.0999 0.8002  -0.0999 0.8002  -0.0999 0.8002  4.8093  3.2053 4.8093  3.2053 0.000000       0.000000  
1 1 1 0  31 29 o 7.3453  3.8237 0.8852  0.7230  0.8852  0.7230  0.8852  0.7230  7.3453  3.8237 7.3453  3.8237 -0.000000      0.000000  
1 1 1 0  31 30 o 7.6679  3.9041 0.9760  0.7440  0.9760  0.7440  0.9760  0.7440  7.6679  3.9041 7.6679  3.9041 0.000000       0.000000  
1 1 1 0  31 31 o 8.6659  3.9817 1.2299  0.7505  1.2299  0.7505  1.2299  0.7505  8.6659  3.9817 8.6659  3.9817 -0.000000      0.000000  
1 1 1 0  31 32 o 3.6020  2.5673 -0.7491 0.7410  -0.7491 0.7410  -0.7491 0.7410  3.6020  2.5673 3.6020  2.5673 -0.000000      0.000000  
1 1 1 0  31 33 o 4.8726  3.2052 0.1019  0.7611  0.1019  0.7611  0.1019  0.7611  4.8726  3.2052 4.8726  3.2052 0.000000       0.000000  
1 1 1 0  31 34 o 6.0753  3.9351 0.4197  1.0944  0.4197  1.0944  0.4197  1.0944  6.0753  3.9351 6.0753  3.9351 0.000000       0.000000  
1 1 1 0  31 35 o 4.0189  2.8089 -0.4353 0.7891  -0.4353 0.7891  -0.4353 0.7891  4.0189  2.8089 4.0189  2.8089 0.000000       0.000000  
1 1 1 0  32 0  o 10.491  5.8098 1.5535  1.7600  1.5535  1.7600  1.5535  1.7600  10.491  5.8098 10.491  5.8098 0.000000       0.000000  
1 1 1 0  32 1  o 122.217 1.7672 149.726 4.3175  149.726 4.3175  149.726 4.3175  122.217 1.7672 122.217 1.7672 0.000000       0.000000  
1 1 1 0  32 2  o 172.633 2.1951 298.968 7.5763  298.968 7.5763  298.968 7.5763  172.633 2.1951 172.633 2.1951 -0.000000      0.000000  
1 1 1 0  32 3  o 49.785  1.6883 24.911  1.6768  24.911  1.6768  24.911  1.6768  49.785  1.6883 49.785  1.6883 0.000000       0.000000  
1 1 1 0  32 4  o 6.5797  3.8893 0.5132  0.8625  0.5132  0.8625  0.5132  0.8625  6.5797  3.8893 6.5797  3.8893 0.000000       0.000000  
1 1 1 0  32 5  o 22.375  2.0631 5.1452  0.9085  5.1452  0.9085  5.1452  0.9085  22.375  2.0631 22.375  2.0631 -0.000000      0.000000  
1 1 1 0  32 6  o 133.191 1.3079 177.643 3.4832  177.643 3.4832  177.643 3.4832  133.191 1.3079 133.191 1.3079 -0.000000      0.000000  
1 1 1 0  32 7  o 22.184  2.3967 5.1106  1.0416  5.1106  1.0416  5.1106  1.0416  22.184  2.3967 22.184  2.3967 -0.000000      0.000000  
1 1 1 0  32 8  o 90.685  1.5657 82.460  2.8378  82.460  2.8378  82.460  2.8378  90.685  1.5657 90.685  1.5657 -0.000000      0.000000  
1 1 1 0  32 9  o 39.641  1.7857 15.847  1.4095  15.847  1.4095  15.847  1.4095  39.641  1.7857 39.641  1.7857 -0.000000      0.000000  
1 1 1 0  32 10 o 34.644  1.9911 12.158  1.3701  12.158  1.3701  12.158  1.3701  34.644  1.9911 34.644  1.9911 -0.000000      0.000000  
1 1 1 0  32 11 f 28.737  1.6503 8.3580  0.9419  8.3580  0.9419  8.3580  0.9419  28.737  1.6503 28.737  1.6503 0.000000       0.000000  
1 1 1 0  32 12 o 7.9502  4.1111 0.9441  0.8323  0.9441  0.8323  0.9441  0.8323  7.9502  4.1111 7.9502  4.1111 0.000000       0.000000  
1 1 1 0  32 13 o 16.702  2.7641 2.9909  0.8573  2.9909  0.8573  2.9909  0.8573  16.702  2.7641 16.702  2.7641 0.000000       0.000000  
1 1 1 0  32 14 o 22.727  2.4020 5.3659  1.0701  5.3659  1.0701  5.3659  1.0701  22.727  2.4020 22.727  2.4020 -0.000000      0.000000  
1 1 1 0  32 15 o 9.3084  4.9466 1.2965  1.2296  1.2965  1.2296  1.2965  1.2296  9.3084  4.9466 9.3084  4.9466 -0.000000      0.000000  
1 1 1 0  32 16 o 14.680  4.8397 2.8034  1.2573  2.8034  1.2573  2.8034  1.2573  14.680  4.8397 14.680  4.8397 -0.000000      0.000000  
1 1 1 0  32 17 o 62.386  1.6848 39.166  2.0988  39.166  2.0988  39.166  2.0988  62.386  1.6848 62.386  1.6848 -0.000000      0.000000  
1 1 1 0  32 18 o 80.303  1.1244 64.659  1.8050  64.659  1.8050  64.659  1.8050  80.303  1.1244 80.303  1.1244 -0.000000      0.000000  
1 1 1 0  32 19 o 21.397  2.0633 4.7410  0.8678  4.7410  0.8678  4.7410  0.8678  21.397  2.0633 21.397  2.0633 0.000000       0.000000  
1 1 1 0  32 20 o 25.615  1.7716 6.6981  0.8988  6.6981  0.8988  6.6981  0.8988  25.615  1.7716 25.615  1.7716 -0.000000      0.000000  
1 1 1 0  32 21 o 10.689  4.0208 1.5805  0.8005  1.5805  0.8005  1.5805  0.8005  10.689  4.0208 10.689  4.0208 0.000000       0.000000  
1 1 1 0  32 22 o 38.659  1.3490 15.080  1.0402  15.080  1.0402  15.080  1.0402  38.659  1.3490 38.659  1.3490 -0.000000      0.000000  
1 1 1 0  32 23 o 15.113  3.1126 2.6165  0.8312  2.6165  0.8312  2.6165  0.8312  15.113  3.1126 15.113  3.1126 0.000000       0.000000  
1 1 1 0  32 24 o 24.799  1.8378 6.3344  0.9016  6.3344  0.9016  6.3344  0.9016  24.799  1.8378 24.799  1.8378 -0.000000      0.000000  
1 1 1 0  32 25 o 27.683  1.7030 7.8507  0.9355  7.8507  0.9355  7.8507  0.9355  27.683  1.7030 27.683  1.7030 0.000000       0.000000  
1 1 1 0  32 26 o 28.486  1.6344 8.3023  0.9248  8.3023  0.9248  8.3023  0.9248  28.486  1.6344 28.486  1.6344 0.000000       0.000000  
1 1 1 0  32 27 o 5.4913  3.4554 0.2686  0.7781  0.2686  0.7781  0.2686  0.7781  5.4913  3.4554 5.4913  3.4554 0.000000       0.000000  
1 1 1 0  32 28 o 3.5400  2.5439 -0.9332 0.7702  -0.9332 0.7702  -0.9332 0.7702  3.5400  2.5439 3.5400  2.5439 -0.000000      0.000000  
1 1 1 0  32 29 f 10.847  4.0034 1.7077  0.8017  1.7077  0.8017  1.7077  0.8017  10.847  4.0034 10.847  4.0034 -0.000000      0.000000  
1 1 1 0  32 30 o 4.2692  2.9210 -0.2601 0.7469  -0.2601 0.7469  -0.2601 0.7469  4.2692  2.9210 4.2692  2.9210 -0.000000      0.000000  
1 1 1 0  32 31 o 4.1006  2.8469 -0.3764 0.7582  -0.3764 0.7582  -0.3764 0.7582  4.1006  2.8469 4.1006  2.8469 -0.000000      0.000000  
1 1 1 0  32 32 o 17.094  2.4943 3.2507  0.8212  3.2507  0.8212  3.2507  0.8212  17.094  2.4943 17.094  2.4943 0.000000       0.000000  
1 1 1 0  32 33 o 7.1397  4.3075 0.9651  1.0966  0.9651  1.0966  0.9651  1.0966  7.1397  4.3075 7.1397  4.3075 0.000000       0.000000  
1 1 1 0  32 34 o 3.1195  2.2863 -1.2855 0.7656  -1.2855 0.7656  -1.2855 0.7656  3.1195  2.2863 3.1195  2.2863 -0.000000      0.000000  
1 1 1 0  33 1  o 33.222  1.7623 11.156  1.1640  11.156  1.1640  11.156  1.1640  33.222  1.7623 33.222  1.7623 0.000000       0.000000  
1 1 1 0  33 2  o 30.789  2.2470 9.6671  1.3690  9.6671  1.3690  9.6671  1.3690  30.789  2.2470 30.789  2.2470 0.000000       0.000000  
1 1 1 0  33 3  o 135.782 1.8799 184.987 5.1029  184.987 5.1029  184.987 5.1029  135.782 1.8799 135.782 1.8799 0.000000       0.000000  
1 1 1 0  33 4  o 114.217 1.7255 130.854 3.9397  130.854 3.9397  130.854 3.9397  114.217 1.7255 114.217 1.7255 -0.000000      0.000000  
1 1 1 0  33 5  o 27.985  2.3988 8.0387  1.3237  8.0387  1.3237  8.0387  1.3237  27.985  2.3988 27.985  2.3988 0.000000       0.000000  
1 1 1 0  33 6  o 5.8951  3.8891 -0.1247 1.1315  -0.1247 1.1315  -0.1247 1.1315  5.8951  3.8891 5.8951  3.8891 0.000000       0.000000  
1 1 1 0  33 7  o 63.072  1.5529 39.937  1.9563  39.937  1.9563  39.937  1.9563  63.072  1.5529 63.072  1.5529 0.000000       0.000000  
1 1 1 0  33 8  o 39.976  1.5419 16.087  1.2288  16.087  1.2288  16.087  1.2288  39.976  1.5419 39.976  1.5419 0.000000       0.000000  
1 1 1 0  33 9  o 46.482  1.4176 21.709  1.3152  21.709  1.3152  21.709  1.3152  46.482  1.4176 46.482  1.4176 0.000000       0.000000  
1 1 1 0  33 10 o 74.339  1.2886 55.406  1.9146  55.406  1.9146  55.406  1.9146  74.339  1.2886 74.339  1.2886 0.000000       0.000000  
1 1 1 0  33 11 o 76.881  1.5888 59.336  2.4406  59.336  2.4406  59.336  2.4406  76.881  1.5888 76.881  1.5888 0.000000       0.000000  
1 1 1 0  33 12 f 8.9711  4.8693 1.1871  1.2118  1.1871  1.2118  1.1871  1.2118  8.9711  4.8693 8.9711  4.8693 0.000000       0.000000  
1 1 1 0  33 13 o 28.182  2.4463 8.1775  1.3590  8.1775  1.3590  8.1775  1.3590  28.182  2.4463 28.182  2.4463 -0.000000      0.000000  
1 1 1 0  33 14 o 8.9053  4.8424 1.1802  1.2002  1.1802  1.2002  1.1802  1.2002  8.9053  4.8424 8.9053  4.8424 0.000000       0.000000  
1 1 1 0  33 15 o 45.693  1.4611 21.014  1.3323  21.014  1.3323  21.014  1.3323  45.693  1.4611 45.693  1.4611 0.000000       0.000000  
1 1 1 0  33 16 o 24.375  1.8409 6.0780  0.8873  6.0780  0.8873  6.0780  0.8873  24.375  1.8409 24.375  1.8409 0.000000       0.000000  
1 1 1 0  33 17 f 15.690  2.9918 2.7398  0.8423  2.7398  0.8423  2.7398  0.8423  15.690  2.9918 15.690  2.9918 -0.000000      0.000000  
1 1 1 0  33 18 o 52.285  1.1852 27.464  1.2380  27.464  1.2380  27.464  1.2380  52.285  1.1852 52.285  1.1852 0.000000       0.000000  
1 1 1 0  33 19 o 23.104  1.9183 5.4949  0.8746  5.4949  0.8746  5.4949  0.8746  23.104  1.9183 23.104  1.9183 0.000000       0.000000  
1 1 1 0  33 20 o 6.5138  3.7871 0.5765  0.7963  0.5765  0.7963  0.5765  0.7963  6.5138  3.7871 6.5138  3.7871 0.000000       0.000000  
1 1 1 0  33 21 o 43.876  1.2637 19.415  1.1069  19.415  1.1069  19.415  1.1069  43.876  1.2637 43.876  1.2637 0.000000       0.000000  
1 1 1 0  33 22 o 42.321  1.2887 18.081  1.0885  18.081  1.0885  18.081  1.0885  42.321  1.2887 42.321  1.2887 -0.000000      0.000000  
1 1 1 0  33 23 o 5.4252  3.4379 0.2063  0.7843  0.2063  0.7843  0.2063  0.7843  5.4252  3.4379 5.4252  3.4379 0.000000       0.000000  
1 1 1 0  33 24 o 42.844  1.2767 18.552  1.0919  18.552  1.0919  18.552  1.0919  42.844  1.2767 42.844  1.2767 0.000000       0.000000  
1 1 1 0  33 25 o 8.1734  4.0766 1.0821  0.8031  1.0821  0.8031  1.0821  0.8031  8.1734  4.0766 8.1734  4.0766 0.000000       0.000000  
1 1 1 0  33 26 o 14.046  3.3351 2.3996  0.8126  2.3996  0.8126  2.3996  0.8126  14.046  3.3351 14.046  3.3351 0.000000       0.000000  
1 1 1 0  33 27 o 30.034  1.5793 9.2702  0.9431  9.2702  0.9431  9.2702  0.9431  30.034  1.5793 30.034  1.5793 -0.000000      0.000000  
1 1 1 0  33 28 o 4.8064  3.2038 -0.0376 0.8002  -0.0376 0.8002  -0.0376 0.8002  4.8064  3.2038 4.8064  3.2038 0.000000       0.000000  
1 1 1 0  33 29 o 4.1802  2.9046 -0.4389 0.8036  -0.4389 0.8036  -0.4389 0.8036  4.1802  2.9046 4.1802  2.9046 -0.000000      0.000000  
1 1 1 0  33 30 o 6.1688  3.6661 0.6128  0.7733  0.6128  0.7733  0.6128  0.7733  6.1688  3.6661 6.1688  3.6661 0.000000       0.000000  
1 1 1 0  33 31 o 3.9569  2.7734 -0.5096 0.7801  -0.5096 0.7801  -0.5096 0.7801  3.9569  2.7734 3.9569  2.7734 0.000000       0.000000  
1 1 1 0  33 32 o 8.4571  4.6104 1.4716  1.0902  1.4716  1.0902  1.4716  1.0902  8.4571  4.6104 8.4571  4.6104 -0.000000      0.000000  
1 1 1 0  33 33 o 5.1096  3.3224 0.2591  0.7901  0.2591  0.7901  0.2591  0.7901  5.1096  3.3224 5.1096  3.3224 0.000000       0.000000  
1 1 1 0  34 4  o 62.372  2.3334 39.281  2.9019  39.281  2.9019  39.281  2.9019  62.372  2.3334 62.372  2.3334 -0.000000      0.000000  
1 1 1 0  34 5  o 29.373  3.4344 9.0771  1.9709  9.0771  1.9709  9.0771  1.9709  29.373  3.4344 29.373  3.4344 0.000000       0.000000  
1 1 1 0  34 6  o 33.691  3.0140 11.725  2.0001  11.725  2.0001  11.725  2.0001  33.691  3.0140 33.691  3.0140 -0.000000      0.000000  
1 1 1 0  34 7  o 6.8717  4.6279 -0.5548 1.7620  -0.5548 1.7620  -0.5548 1.7620  6.8717  4.6279 6.8717  4.6279 -0.000000      0.000000  
1 1 1 0  34 8  o 9.9104  5.6666 1.3713  1.7431  1.3713  1.7431  1.3713  1.7431  9.9104  5.6666 9.9104  5.6666 0.000000       0.000000  
1 1 1 0  34 9  o 21.502  4.9838 5.4131  1.8622  5.4131  1.8622  5.4131  1.8622  21.502  4.9838 21.502  4.9838 -0.000000      0.000000  
1 1 1 0  34 10 o 46.205  2.5656 21.741  2.3555  21.741  2.3555  21.741  2.3555  46.205  2.5656 46.205  2.5656 -0.000000      0.000000  
1 1 1 0  34 11 o 5.5151  3.7106 -0.3467 1.1276  -0.3467 1.1276  -0.3467 1.1276  5.5151  3.7106 5.5151  3.7106 0.000000       0.000000  
1 1 1 0  34 12 o 14.878  3.3070 2.5457  0.8587  2.5457  0.8587  2.5457  0.8587  14.878  3.3070 14.878  3.3070 0.000000       0.000000  
1 1 1 0  34 13 o 20.965  2.1133 4.5628  0.8698  4.5628  0.8698  4.5628  0.8698  20.965  2.1133 20.965  2.1133 -0.000000      0.000000  
1 1 1 0  34 14 o 58.895  1.1400 34.816  1.3417  34.816  1.3417  34.816  1.3417  58.895  1.1400 58.895  1.1400 -0.000000      0.000000  
1 1 1 0  34 15 o 5.9511  3.6188 0.3756  0.7878  0.3756  0.7878  0.3756  0.7878  5.9511  3.6188 5.9511  3.6188 0.000000       0.000000  
1 1 1 0  34 16 o 30.967  1.5125 9.7092  0.9320  9.7092  0.9320  9.7092  0.9320  30.967  1.5125 30.967  1.5125 -0.000000      0.000000  
1 1 1 0  34 17 o 23.303  1.9589 5.6003  0.9006  5.6003  0.9006  5.6003  0.9006  23.303  1.9589 23.303  1.9589 -0.000000      0.000000  
1 1 1 0  34 18 o 51.565  1.3499 26.807  1.3900  26.807  1.3900  26.807  1.3900  51.565  1.3499 51.565  1.3499 -0.000000      0.000000  
1 1 1 0  34 19 o 9.2767  4.0838 1.2985  0.7882  1.2985  0.7882  1.2985  0.7882  9.2767  4.0838 9.2767  4.0838 0.000000       0.000000  
1 1 1 0  34 20 o 16.157  2.7808 2.8760  0.8259  2.8760  0.8259  2.8760  0.8259  16.157  2.7808 16.157  2.7808 0.000000       0.000000  
1 1 1 0  34 21 o 32.826  1.4804 10.948  0.9676  10.948  0.9676  10.948  0.9676  32.826  1.4804 32.826  1.4804 -0.000000      0.000000  
1 1 1 0  34 22 o 18.580  2.2990 3.6937  0.8328  3.6937  0.8328  3.6937  0.8328  18.580  2.2990 18.580  2.2990 0.000000       0.000000  
1 1 1 0  34 23 o 9.8679  4.1476 1.4730  0.8188  1.4730  0.8188  1.4730  0.8188  9.8679  4.1476 9.8679  4.1476 0.000000       0.000000  
1 1 1 0  34 24 o 22.887  1.9388 5.4897  0.8752  5.4897  0.8752  5.4897  0.8752  22.887  1.9388 22.887  1.9388 0.000000       0.000000  
1 1 1 0  34 25 o 3.9723  2.7812 -0.5720 0.7805  -0.5720 0.7805  -0.5720 0.7805  3.9723  2.7812 3.9723  2.7812 0.000000       0.000000  
1 1 1 0  34 26 o 17.213  2.4827 3.2225  0.8261  3.2225  0.8261  3.2225  0.8261  17.213  2.4827 17.213  2.4827 0.000000       0.000000  
1 1 1 0  34 27 o 6.7187  3.8576 0.7429  0.8116  0.7429  0.8116  0.7429  0.8116  6.7187  3.8576 6.7187  3.8576 0.000000       0.000000  
1 1 1 0  34 28 o 3.7140  2.6458 -0.7597 0.7840  -0.7597 0.7840  -0.7597 0.7840  3.7140  2.6458 3.7140  2.6458 0.000000       0.000000  
1 1 1 0  34 29 f 29.870  1.6217 9.2963  0.9628  9.2963  0.9628  9.2963  0.9628  29.870  1.6217 29.870  1.6217 -0.000000      0.000000  
1 1 1 0  34 30 o 5.5102  3.5753 0.2916  0.9092  0.2916  0.9092  0.2916  0.9092  5.5102  3.5753 5.5102  3.5753 -0.000000      0.000000  
1 1 1 0  34 31 o 17.462  3.9743 4.0611  1.2077  4.0611  1.2077  4.0611  1.2077  17.462  3.9743 17.462  3.9743 0.000000       0.000000  
1 1 1 0  35 1  o 29.612  1.6332 8.8805  0.9611  8.8805  0.9611  8.8805  0.9611  29.612  1.6332 29.612  1.6332 0.000000       0.000000  
1 1 1 0  35 2  o 46.071  1.2597 21.320  1.1588  21.320  1.1588  21.320  1.1588  46.071  1.2597 46.071  1.2597 0.000000       0.000000  
1 1 1 0  35 3  o 5.4337  3.5044 0.0709  0.8541  0.0709  0.8541  0.0709  0.8541  5.4337  3.5044 5.4337  3.5044 -0.000000      0.000000  
1 1 1 0  35 4  o 11.257  4.1055 1.7142  0.8486  1.7142  0.8486  1.7142  0.8486  11.257  4.1055 11.257  4.1055 -0.000000      0.000000  
1 1 1 0  35 5  o 32.153  1.5418 10.447  0.9866  10.447  0.9866  10.447  0.9866  32.153  1.5418 32.153  1.5418 -0.000000      0.000000  
1 1 1 0  35 6  o 22.895  1.9998 5.3932  0.9024  5.3932  0.9024  5.3932  0.9024  22.895  1.9998 22.895  1.9998 0.000000       0.000000  
1 1 1 0  35 7  o 9.6705  4.2822 1.3795  0.8666  1.3795  0.8666  1.3795  0.8666  9.6705  4.2822 9.6705  4.2822 0.000000       0.000000  
1 1 1 0  35 8  o 43.755  1.3144 19.255  1.1479  19.255  1.1479  19.255  1.1479  43.755  1.3144 43.755  1.3144 0.000000       0.000000  
1 1 1 0  35 9  o 95.299  1.3444 91.182  2.5613  91.182  2.5613  91.182  2.5613  95.299  1.3444 95.299  1.3444 0.000000       0.000000  
1 1 1 0  35 10 o 47.969  1.4395 23.168  1.3783  23.168  1.3783  23.168  1.3783  47.969  1.4395 47.969  1.4395 0.000000       0.000000  
1 1 1 0  35 11 o 44.114  1.4731 19.615  1.2965  19.615  1.2965  19.615  1.2965  44.114  1.4731 44.114  1.4731 -0.000000      0.000000  
1 1 1 0  35 12 o 11.590  4.0136 1.7911  0.8375  1.7911  0.8375  1.7911  0.8375  11.590  4.0136 11.590  4.0136 0.000000       0.000000  
1 1 1 0  35 13 o 4.9330  3.3110 -0.2398 0.8881  -0.2398 0.8881  -0.2398 0.8881  4.9330  3.3110 4.9330  3.3110 0.000000       0.000000  
1 1 1 0  35 14 o 22.638  2.1958 5.3338  0.9769  5.3338  0.9769  5.3338  0.9769  22.638  2.1958 22.638  2.1958 0.000000       0.000000  
1 1 1 0  35 15 o 12.608  4.2717 2.1309  0.9621  2.1309  0.9621  2.1309  0.9621  12.608  4.2717 12.608  4.2717 0.000000       0.000000  
1 1 1 0  35 16 o 26.656  1.8938 7.3075  0.9994  7.3075  0.9994  7.3075  0.9994  26.656  1.8938 26.656  1.8938 0.000000       0.000000  
1 1 1 0  35 17 f 12.515  3.7477 2.0009  0.8157  2.0009  0.8157  2.0009  0.8157  12.515  3.7477 12.515  3.7477 0.000000       0.000000  
1 1 1 0  35 18 o 5.2811  3.3827 0.1505  0.7774  0.1505  0.7774  0.1505  0.7774  5.2811  3.3827 5.2811  3.3827 0.000000       0.000000  
1 1 1 0  35 19 o 35.593  1.4028 12.843  0.9952  12.843  0.9952  12.843  0.9952  35.593  1.4028 35.593  1.4028 -0.000000      0.000000  
1 1 1 0  35 20 o 45.278  1.2383 20.705  1.1195  20.705  1.1195  20.705  1.1195  45.278  1.2383 45.278  1.2383 0.000000       0.000000  
1 1 1 0  35 21 o 7.1401  3.8899 0.8131  0.7757  0.8131  0.7757  0.8131  0.7757  7.1401  3.8899 7.1401  3.8899 0.000000       0.000000  
1 1 1 0  35 22 o 15.075  3.0722 2.6562  0.8200  2.6562  0.8200  2.6562  0.8200  15.075  3.0722 15.075  3.0722 -0.000000      0.000000  
1 1 1 0  35 23 o 17.912  2.3872 3.5127  0.8314  3.5127  0.8314  3.5127  0.8314  17.912  2.3872 17.912  2.3872 0.000000       0.000000  
1 1 1 0  35 24 o 31.206  1.5496 10.009  0.9621  10.009  0.9621  10.009  0.9621  31.206  1.5496 31.206  1.5496 -0.000000      0.000000  
1 1 1 0  35 25 o 20.592  2.1202 4.5512  0.8566  4.5512  0.8566  4.5512  0.8566  20.592  2.1202 20.592  2.1202 -0.000000      0.000000  
1 1 1 0  35 26 o 10.669  4.0389 1.7084  0.8050  1.7084  0.8050  1.7084  0.8050  10.669  4.0389 10.669  4.0389 0.000000       0.000000  
1 1 1 0  35 27 o 12.708  3.7312 2.1971  0.8230  2.1971  0.8230  2.1971  0.8230  12.708  3.7312 12.708  3.7312 -0.000000      0.000000  
1 1 1 0  35 28 o 22.386  2.0433 5.3981  0.9005  5.3981  0.9005  5.3981  0.9005  22.386  2.0433 22.386  2.0433 -0.000000      0.000000  
1 1 1 0  35 29 o 11.484  4.9987 2.4260  1.1809  2.4260  1.1809  2.4260  1.1809  11.484  4.9987 11.484  4.9987 -0.000000      0.000000  
1 1 1 0  35 30 o 6.5049  4.1526 0.7366  1.1630  0.7366  1.1630  0.7366  1.1630  6.5049  4.1526 6.5049  4.1526 0.000000       0.000000  
1 1 1 0  36 0  o 75.556  1.6343 57.318  2.4670  57.318  2.4670  57.318  2.4670  75.556  1.6343 75.556  1.6343 0.000000       0.000000  
1 1 1 0  36 1  o 11.993  4.0217 1.8882  0.8585  1.8882  0.8585  1.8882  0.8585  11.993  4.0217 11.993  4.0217 -0.000000      0.000000  
1 1 1 0  36 2  o 29.009  1.6795 8.5463  0.9676  8.5463  0.9676  8.5463  0.9676  29.009  1.6795 29.009  1.6795 0.000000       0.000000  
1 1 1 0  36 3  o 4.0304  2.8285 -0.7171 0.8166  -0.7171 0.8166  -0.7171 0.8166  4.0304  2.8285 4.0304  2.8285 -0.000000      0.000000  
1 1 1 0  36 4  o 25.835  1.8493 6.8230  0.9457  6.8230  0.9457  6.8230  0.9457  25.835  1.8493 25.835  1.8493 0.000000       0.000000  
1 1 1 0  36 5  o 7.3251  4.0068 0.7953  0.8256  0.7953  0.8256  0.7953  0.8256  7.3251  4.0068 7.3251  4.0068 0.000000       0.000000  
1 1 1 0  36 6  o 73.535  1.1461 54.269  1.6847  54.269  1.6847  54.269  1.6847  73.535  1.1461 73.535  1.1461 -0.000000      0.000000  
1 1 1 0  36 7  o 53.773  1.3996 29.102  1.5029  29.102  1.5029  29.102  1.5029  53.773  1.3996 53.773  1.3996 0.000000       0.000000  
1 1 1 0  36 8  o 106.075 1.2279 112.961 2.6041  112.961 2.6041  112.961 2.6041  106.075 1.2279 106.075 1.2279 0.000000       0.000000  
1 1 1 0  36 9  f 80.685  1.1636 65.363  1.8768  65.363  1.8768  65.363  1.8768  80.685  1.1636 80.685  1.1636 -0.000000      0.000000  
1 1 1 0  36 10 o 29.866  1.6552 9.0688  0.9823  9.0688  0.9823  9.0688  0.9823  29.866  1.6552 29.866  1.6552 -0.000000      0.000000  
1 1 1 0  36 11 o 21.168  2.1923 4.6888  0.9103  4.6888  0.9103  4.6888  0.9103  21.168  2.1923 21.168  2.1923 0.000000       0.000000  
1 1 1 0  36 12 o 7.5563  4.0294 0.8863  0.8181  0.8863  0.8181  0.8863  0.8181  7.5563  4.0294 7.5563  4.0294 -0.000000      0.000000  
1 1 1 0  36 13 o 4.6411  3.1828 -0.4227 0.8977  -0.4227 0.8977  -0.4227 0.8977  4.6411  3.1828 4.6411  3.1828 -0.000000      0.000000  
1 1 1 0  36 14 o 6.2742  3.8425 0.4380  0.9020  0.4380  0.9020  0.4380  0.9020  6.2742  3.8425 6.2742  3.8425 -0.000000      0.000000  
1 1 1 0  36 15 o 5.5002  3.5596 0.1054  0.8928  0.1054  0.8928  0.1054  0.8928  5.5002  3.5596 5.5002  3.5596 0.000000       0.000000  
1 1 1 0  36 16 o 5.5666  3.7304 -0.1974 1.1192  -0.1974 1.1192  -0.1974 1.1192  5.5666  3.7304 5.5666  3.7304 0.000000       0.000000  
1 1 1 0  36 17 o 4.4294  3.0309 -0.3470 0.8044  -0.3470 0.8044  -0.3470 0.8044  4.4294  3.0309 4.4294  3.0309 0.000000       0.000000  
1 1 1 0  36 18 o 19.363  2.4530 3.9172  0.9578  3.9172  0.9578  3.9172  0.9578  19.363  2.4530 19.363  2.4530 -0.000000      0.000000  
1 1 1 0  36 19 o 13.114  3.9723 2.2654  0.9072  2.2654  0.9072  2.2654  0.9072  13.114  3.9723 13.114  3.9723 -0.000000      0.000000  
1 1 1 0  36 20 o 6.1292  3.7515 0.4825  0.8588  0.4825  0.8588  0.4825  0.8588  6.1292  3.7515 6.1292  3.7515 -0.000000      0.000000  
1 1 1 0  36 21 o 4.5341  3.1324 -0.4221 0.8997  -0.4221 0.8997  -0.4221 0.8997  4.5341  3.1324 4.5341  3.1324 -0.000000      0.000000  
1 1 1 0  36 22 o 24.194  1.8339 6.1232  0.8773  6.1232  0.8773  6.1232  0.8773  24.194  1.8339 24.194  1.8339 0.000000       0.000000  
1 1 1 0  36 23 o 15.378  3.0006 2.7742  0.8239  2.7742  0.8239  2.7742  0.8239  15.378  3.0006 15.378  3.0006 0.000000       0.000000  
1 1 1 0  36 24 o 14.167  3.3785 2.4941  0.8300  2.4941  0.8300  2.4941  0.8300  14.167  3.3785 14.167  3.3785 -0.000000      0.000000  
1 1 1 0  36 25 o 19.479  2.2445 4.1736  0.8546  4.1736  0.8546  4.1736  0.8546  19.479  2.2445 19.479  2.2445 0.000000       0.000000  
1 1 1 0  36 26 o 10.529  4.1366 1.7431  0.8315  1.7431  0.8315  1.7431  0.8315  10.529  4.1366 10.529  4.1366 -0.000000      0.000000  
1 1 1 0  36 27 o 3.7449  2.6618 -0.6572 0.7811  -0.6572 0.7811  -0.6572 0.7811  3.7449  2.6618 3.7449  2.6618 -0.000000      0.000000  
1 1 1 0  36 28 o 5.7587  3.8308 0.2882  1.1302  0.2882  1.1302  0.2882  1.1302  5.7587  3.8308 5.7587  3.8308 0.000000       0.000000  
1 1 1 0  37 1  o 27.636  1.7512 7.7933  0.9599  7.7933  0.9599  7.7933  0.9599  27.636  1.7512 27.636  1.7512 0.000000       0.000000  
1 1 1 0  37 2  o 5.7010  3.5738 0.2539  0.8227  0.2539  0.8227  0.2539  0.8227  5.7010  3.5738 5.7010  3.5738 0.000000       0.000000  
1 1 1 0  37 3  o 28.014  1.7134 8.0018  0.9525  8.0018  0.9525  8.0018  0.9525  28.014  1.7134 28.014  1.7134 0.000000       0.000000  
1 1 1 0  37 4  o 21.047  2.1592 4.6288  0.8917  4.6288  0.8917  4.6288  0.8917  21.047  2.1592 21.047  2.1592 -0.000000      0.000000  
1 1 1 0  37 5  o 38.331  1.3957 14.843  1.0669  14.843  1.0669  14.843  1.0669  38.331  1.3957 38.331  1.3957 0.000000       0.000000  
1 1 1 0  37 6  o 66.835  1.1686 44.919  1.5610  44.919  1.5610  44.919  1.5610  66.835  1.1686 66.835  1.1686 0.000000       0.000000  
1 1 1 0  37 7  o 24.341  1.9566 6.1202  0.9405  6.1202  0.9405  6.1202  0.9405  24.341  1.9566 24.341  1.9566 -0.000000      0.000000  
1 1 1 0  37 8  o 15.061  3.2552 2.6322  0.8593  2.6322  0.8593  2.6322  0.8593  15.061  3.2552 15.061  3.2552 -0.000000      0.000000  
1 1 1 0  37 9  o 5.4721  3.4843 0.1840  0.8142  0.1840  0.8142  0.1840  0.8142  5.4721  3.4843 5.4721  3.4843 -0.000000      0.000000  
1 1 1 0  37 10 o 8.2147  4.1069 1.0657  0.8158  1.0657  0.8158  1.0657  0.8158  8.2147  4.1069 8.2147  4.1069 -0.000000      0.000000  
1 1 1 0  37 11 o 29.290  1.6337 8.7556  0.9508  8.7556  0.9508  8.7556  0.9508  29.290  1.6337 29.290  1.6337 -0.000000      0.000000  
1 1 1 0  37 12 o 23.735  1.8917 5.8290  0.8868  5.8290  0.8868  5.8290  0.8868  23.735  1.8917 23.735  1.8917 0.000000       0.000000  
1 1 1 0  37 13 o 30.078  1.6098 9.2334  0.9625  9.2334  0.9625  9.2334  0.9625  30.078  1.6098 30.078  1.6098 0.000000       0.000000  
1 1 1 0  37 14 o 20.390  2.1460 4.3853  0.8579  4.3853  0.8579  4.3853  0.8579  20.390  2.1460 20.390  2.1460 0.000000       0.000000  
1 1 1 0  37 15 o 11.538  3.9154 1.8103  0.8075  1.8103  0.8075  1.8103  0.8075  11.538  3.9154 11.538  3.9154 0.000000       0.000000  
1 1 1 0  37 16 o 9.9034  4.0100 1.4610  0.7733  1.4610  0.7733  1.4610  0.7733  9.9034  4.0100 9.9034  4.0100 -0.000000      0.000000  
1 1 1 0  37 17 o 13.177  3.6412 2.2163  0.8289  2.2163  0.8289  2.2163  0.8289  13.177  3.6412 13.177  3.6412 0.000000       0.000000  
1 1 1 0  37 18 o 4.9692  3.3276 -0.1080 0.8872  -0.1080 0.8872  -0.1080 0.8872  4.9692  3.3276 4.9692  3.3276 -0.000000      0.000000  
1 1 1 0  37 19 o 11.886  4.3111 2.0538  0.9385  2.0538  0.9385  2.0538  0.9385  11.886  4.3111 11.886  4.3111 -0.000000      0.000000  
1 1 1 0  37 20 o 5.9850  3.8446 0.3305  1.0125  0.3305  1.0125  0.3305  1.0125  5.9850  3.8446 5.9850  3.8446 -0.000000      0.000000  
1 1 1 0  37 21 o 12.746  4.2727 2.3171  0.9693  2.3171  0.9693  2.3171  0.9693  12.746  4.2727 12.746  4.2727 0.000000       0.000000  
1 1 1 0  37 22 o 22.778  2.3196 5.6317  1.0369  5.6317  1.0369  5.6317  1.0369  22.778  2.3196 22.778  2.3196 0.000000       0.000000  
1 1 1 0  37 23 o 5.3632  3.5147 0.1888  0.9049  0.1888  0.9049  0.1888  0.9049  5.3632  3.5147 5.3632  3.5147 0.000000       0.000000  
1 1 1 0  37 24 o 33.000  1.7569 11.401  1.1526  11.401  1.1526  11.401  1.1526  33.000  1.7569 33.000  1.7569 0.000000       0.000000  
1 1 1 0  37 25 o 4.7451  3.2495 -0.1788 0.9288  -0.1788 0.9288  -0.1788 0.9288  4.7451  3.2495 4.7451  3.2495 0.000000       0.000000  
1 1 1 0  37 26 o 14.005  4.7693 3.1150  1.1954  3.1150  1.1954  3.1150  1.1954  14.005  4.7693 14.005  4.7693 -0.000000      0.000000  
1 1 1 0  38 0  o 34.973  2.0912 12.470  1.4519  12.470  1.4519  12.470  1.4519  34.973  2.0912 34.973  2.0912 -0.000000      0.000000  
1 1 1 0  38 1  o 4.3447  2.9889 -0.4155 0.8052  -0.4155 0.8052  -0.4155 0.8052  4.3447  2.9889 4.3447  2.9889 -0.000000      0.000000  
1 1 1 0  38 2  o 6.7113  3.8614 0.6488  0.8151  0.6488  0.8151  0.6488  0.8151  6.7113  3.8614 6.7113  3.8614 0.000000       0.000000  
1 1 1 0  38 3  o 4.6656  3.1340 -0.1990 0.7986  -0.1990 0.7986  -0.1990 0.7986  4.6656  3.1340 4.6656  3.1340 -0.000000      0.000000  
1 1 1 0  38 4  o 30.341  1.5825 9.3776  0.9547  9.3776  0.9547  9.3776  0.9547  30.341  1.5825 30.341  1.5825 0.000000       0.000000  
1 1 1 0  38 5  o 15.357  3.0977 2.6998  0.8439  2.6998  0.8439  2.6998  0.8439  15.357  3.0977 15.357  3.0977 -0.000000      0.000000  
1 1 1 0  38 6  o 5.9315  3.6186 0.4000  0.7934  0.4000  0.7934  0.4000  0.7934  5.9315  3.6186 5.9315  3.6186 -0.000000      0.000000  
1 1 1 0  38 7  o 18.065  2.3257 3.3927  0.8426  3.3927  0.8426  3.3927  0.8426  18.065  2.3257 18.065  2.3257 -0.000000      0.000000  
1 1 1 0  38 8  o 10.989  3.9792 1.6784  0.8004  1.6784  0.8004  1.6784  0.8004  10.989  3.9792 10.989  3.9792 -0.000000      0.000000  
1 1 1 0  38 9  o 4.7814  3.1832 -0.0972 0.7840  -0.0972 0.7840  -0.0972 0.7840  4.7814  3.1832 4.7814  3.1832 -0.000000      0.000000  
1 1 1 0  38 10 o 32.422  1.4958 10.696  0.9655  10.696  0.9655  10.696  0.9655  32.422  1.4958 32.422  1.4958 0.000000       0.000000  
1 1 1 0  38 11 o 14.763  3.2288 2.5609  0.8340  2.5609  0.8340  2.5609  0.8340  14.763  3.2288 14.763  3.2288 -0.000000      0.000000  
1 1 1 0  38 12 f 5.6280  3.5106 0.3171  0.7817  0.3171  0.7817  0.3171  0.7817  5.6280  3.5106 5.6280  3.5106 0.000000       0.000000  
1 1 1 0  38 13 o 11.064  3.9092 1.7151  0.7844  1.7151  0.7844  1.7151  0.7844  11.064  3.9092 11.064  3.9092 -0.000000      0.000000  
1 1 1 0  38 14 o 8.3511  4.0955 1.1545  0.8052  1.1545  0.8052  1.1545  0.8052  8.3511  4.0955 8.3511  4.0955 0.000000       0.000000  
1 1 1 0  38 15 o 16.326  2.6157 2.9480  0.8002  2.9480  0.8002  2.9480  0.8002  16.326  2.6157 16.326  2.6157 -0.000000      0.000000  
1 1 1 0  38 16 o 6.2406  3.7060 0.5660  0.7892  0.5660  0.7892  0.5660  0.7892  6.2406  3.7060 6.2406  3.7060 0.000000       0.000000  
1 1 1 0  38 17 o 4.4493  3.0008 -0.1551 0.7455  -0.1551 0.7455  -0.1551 0.7455  4.4493  3.0008 4.4493  3.0008 0.000000       0.000000  
1 1 1 0  38 18 o 4.9614  3.2386 0.1026  0.7595  0.1026  0.7595  0.1026  0.7595  4.9614  3.2386 4.9614  3.2386 0.000000       0.000000  
1 1 1 0  38 19 o 5.0204  3.2745 0.1158  0.7746  0.1158  0.7746  0.1158  0.7746  5.0204  3.2745 5.0204  3.2745 0.000000       0.000000  
1 1 1 0  38 20 o 5.1769  3.3301 0.2251  0.7637  0.2251  0.7637  0.2251  0.7637  5.1769  3.3301 5.1769  3.3301 0.000000       0.000000  
1 1 1 0  38 21 o 18.293  2.3974 3.7496  0.8532  3.7496  0.8532  3.7496  0.8532  18.293  2.3974 18.293  2.3974 -0.000000      0.000000  
1 1 1 0  38 22 o 12.986  3.7024 2.2729  0.8323  2.2729  0.8323  2.2729  0.8323  12.986  3.7024 12.986  3.7024 -0.000000      0.000000  
1 1 1 0  38 23 o 3.7711  2.6757 -0.6253 0.7792  -0.6253 0.7792  -0.6253 0.7792  3.7711  2.6757 3.7711  2.6757 0.000000       0.000000  
1 1 1 0  38 24 o 6.1523  3.8035 0.6345  0.9003  0.6345  0.9003  0.6345  0.9003  6.1523  3.8035 6.1523  3.8035 -0.000000      0.000000  
1 1 1 0  39 1  o 21.379  2.1116 4.8038  0.8868  4.8038  0.8868  4.8038  0.8868  21.379  2.1116 21.379  2.1116 -0.000000      0.000000  
1 1 1 0  39 2  o 6.7103  3.8040 0.6786  0.7779  0.6786  0.7779  0.6786  0.7779  6.7103  3.8040 6.7103  3.8040 0.000000       0.000000  
1 1 1 0  39 3  o 5.3228  3.3903 0.1885  0.7714  0.1885  0.7714  0.1885  0.7714  5.3228  3.3903 5.3228  3.3903 0.000000       0.000000  
1 1 1 0  39 4  f 6.7144  3.8234 0.6792  0.7898  0.6792  0.7898  0.6792  0.7898  6.7144  3.8234 6.7144  3.8234 -0.000000      0.000000  
1 1 1 0  39 5  o 50.789  1.2042 26.048  1.2217  26.048  1.2217  26.048  1.2217  50.789  1.2042 50.789  1.2042 -0.000000      0.000000  
1 1 1 0  39 6  o 19.220  2.1768 3.9334  0.8183  3.9334  0.8183  3.9334  0.8183  19.220  2.1768 19.220  2.1768 -0.000000      0.000000  
1 1 1 0  39 7  o 5.5603  3.4726 0.3078  0.7677  0.3078  0.7677  0.3078  0.7677  5.5603  3.4726 5.5603  3.4726 0.000000       0.000000  
1 1 1 0  39 8  o 8.6287  4.0697 1.2013  0.7867  1.2013  0.7867  1.2013  0.7867  8.6287  4.0697 8.6287  4.0697 -0.000000      0.000000  
1 1 1 0  39 9  o 15.793  2.8028 2.8183  0.8075  2.8183  0.8075  2.8183  0.8075  15.793  2.8028 15.793  2.8028 0.000000       0.000000  
1 1 1 0  39 10 o 7.4548  3.9255 0.9250  0.7689  0.9250  0.7689  0.9250  0.7689  7.4548  3.9255 7.4548  3.9255 0.000000       0.000000  
1 1 1 0  39 11 o 9.0020  4.0944 1.3030  0.7927  1.3030  0.7927  1.3030  0.7927  9.0020  4.0944 9.0020  4.0944 -0.000000      0.000000  
1 1 1 0  39 12 o 27.956  1.6498 8.0626  0.9158  8.0626  0.9158  8.0626  0.9158  27.956  1.6498 27.956  1.6498 0.000000       0.000000  
1 1 1 0  39 13 o 8.0941  4.0474 1.1025  0.7924  1.1025  0.7924  1.1025  0.7924  8.0941  4.0474 8.0941  4.0474 -0.000000      0.000000  
1 1 1 0  39 14 o 11.018  3.8716 1.7342  0.7721  1.7342  0.7721  1.7342  0.7721  11.018  3.8716 11.018  3.8716 -0.000000      0.000000  
1 1 1 0  39 15 o 5.6252  3.4872 0.3874  0.7608  0.3874  0.7608  0.3874  0.7608  5.6252  3.4872 5.6252  3.4872 -0.000000      0.000000  
1 1 1 0  39 16 o 15.093  2.9746 2.6784  0.8000  2.6784  0.8000  2.6784  0.8000  15.093  2.9746 15.093  2.9746 -0.000000      0.000000  
1 1 1 0  39 17 o 6.6919  3.7881 0.7646  0.7701  0.7646  0.7701  0.7646  0.7701  6.6919  3.7881 6.6919  3.7881 -0.000000      0.000000  
1 1 1 0  39 18 f 5.4566  3.4254 0.3658  0.7591  0.3658  0.7591  0.3658  0.7591  5.4566  3.4254 5.4566  3.4254 0.000000       0.000000  
1 1 1 0  39 19 o 4.5961  3.0862 -0.0663 0.7730  -0.0663 0.7730  -0.0663 0.7730  4.5961  3.0862 4.5961  3.0862 0.000000       0.000000  
1 1 1 0  39 20 o 4.9229  3.2263 0.1446  0.7626  0.1446  0.7626  0.1446  0.7626  4.9229  3.2263 4.9229  3.2263 -0.000000      0.000000  
1 1 1 0  39 21 o 21.340  2.0449 4.9631  0.8580  4.9631  0.8580  4.9631  0.8580  21.340  2.0449 21.340  2.0449 0.000000       0.000000  
1 1 1 0  39 22 o 8.0182  4.0461 1.2148  0.7949  1.2148  0.7949  1.2148  0.7949  8.0182  4.0461 8.0182  4.0461 -0.000000      0.000000  
1 1 1 0  40 0  o 17.202  3.7720 3.4782  1.1348  3.4782  1.1348  3.4782  1.1348  17.202  3.7720 17.202  3.7720 -0.000000      0.000000  
1 1 1 0  40 1  o 7.6756  3.9513 0.9822  0.7669  0.9822  0.7669  0.9822  0.7669  7.6756  3.9513 7.6756  3.9513 -0.000000      0.000000  
1 1 1 0  40 2  o 8.6857  4.0165 1.2185  0.7643  1.2185  0.7643  1.2185  0.7643  8.6857  4.0165 8.6857  4.0165 -0.000000      0.000000  
1 1 1 0  40 3  o 25.405  1.7679 6.7035  0.8895  6.7035  0.8895  6.7035  0.8895  25.405  1.7679 25.405  1.7679 0.000000       0.000000  
1 1 1 0  40 4  o 6.1892  3.6816 0.5506  0.7810  0.5506  0.7810  0.5506  0.7810  6.1892  3.6816 6.1892  3.6816 -0.000000      0.000000  
1 1 1 0  40 5  o 13.979  3.2470 2.3647  0.7886  2.3647  0.7886  2.3647  0.7886  13.979  3.2470 13.979  3.2470 0.000000       0.000000  
1 1 1 0  40 6  o 48.939  1.2175 24.275  1.1901  24.275  1.1901  24.275  1.1901  48.939  1.2175 48.939  1.2175 -0.000000      0.000000  
1 1 1 0  40 7  o 25.217  1.7715 6.6116  0.8846  6.6116  0.8846  6.6116  0.8846  25.217  1.7715 25.217  1.7715 0.000000       0.000000  
1 1 1 0  40 8  o 7.1778  3.8706 0.8644  0.7616  0.8644  0.7616  0.8644  0.7616  7.1778  3.8706 7.1778  3.8706 -0.000000      0.000000  
1 1 1 0  40 9  o 5.5743  3.4651 0.3674  0.7551  0.3674  0.7551  0.3674  0.7551  5.5743  3.4651 5.5743  3.4651 0.000000       0.000000  
1 1 1 0  40 10 o 28.644  1.5940 8.4796  0.9073  8.4796  0.9073  8.4796  0.9073  28.644  1.5940 28.644  1.5940 0.000000       0.000000  
1 1 1 0  40 11 o 7.2960  3.9179 0.9120  0.7777  0.9120  0.7777  0.9120  0.7777  7.2960  3.9179 7.2960  3.9179 -0.000000      0.000000  
1 1 1 0  40 12 o 18.350  2.2958 3.6884  0.8210  3.6884  0.8210  3.6884  0.8210  18.350  2.2958 18.350  2.2958 0.000000       0.000000  
1 1 1 0  40 13 o 7.3690  3.9320 0.9465  0.7793  0.9465  0.7793  0.9465  0.7793  7.3690  3.9320 7.3690  3.9320 0.000000       0.000000  
1 1 1 0  40 14 o 5.2242  3.3433 0.2590  0.7580  0.2590  0.7580  0.2590  0.7580  5.2242  3.3433 5.2242  3.3433 -0.000000      0.000000  
1 1 1 0  40 15 o 18.649  2.2670 3.8483  0.8248  3.8483  0.8248  3.8483  0.8248  18.649  2.2670 18.649  2.2670 -0.000000      0.000000  
1 1 1 0  40 16 o 7.4668  3.9303 0.9992  0.7705  0.9992  0.7705  0.9992  0.7705  7.4668  3.9303 7.4668  3.9303 0.000000       0.000000  
1 1 1 0  40 17 o 16.070  2.6560 2.9705  0.7930  2.9705  0.7930  2.9705  0.7930  16.070  2.6560 16.070  2.6560 -0.000000      0.000000  
1 1 1 0  40 18 o 4.7811  3.1616 0.1015  0.7537  0.1015  0.7537  0.1015  0.7537  4.7811  3.1616 4.7811  3.1616 -0.000000      0.000000  
1 1 1 0  40 19 o 10.310  4.0008 1.7005  0.7815  1.7005  0.7815  1.7005  0.7815  10.310  4.0008 10.310  4.0008 -0.000000      0.000000  
1 1 1 0  40 20 o 9.4766  4.1411 1.5849  0.8104  1.5849  0.8104  1.5849  0.8104  9.4766  4.1411 9.4766  4.1411 -0.000000      0.000000  
1 1 1 0  41 1  o 24.246  1.7990 6.1551  0.8628  6.1551  0.8628  6.1551  0.8628  24.246  1.7990 24.246  1.7990 -0.000000      0.000000  
1 1 1 0  41 2  o 6.5830  3.7527 0.7106  0.7619  0.7106  0.7619  0.7106  0.7619  6.5830  3.7527 6.5830  3.7527 -0.000000      0.000000  
1 1 1 0  41 3  o 13.435  3.2931 2.2407  0.7656  2.2407  0.7656  2.2407  0.7656  13.435  3.2931 13.435  3.2931 0.000000       0.000000  
1 1 1 0  41 4  o 6.3844  3.6834 0.6545  0.7440  0.6545  0.7440  0.6545  0.7440  6.3844  3.6834 6.3844  3.6834 0.000000       0.000000  
1 1 1 0  41 5  o 14.608  3.0950 2.5518  0.7950  2.5518  0.7950  2.5518  0.7950  14.608  3.0950 14.608  3.0950 0.000000       0.000000  
1 1 1 0  41 6  o 6.4629  3.7249 0.6781  0.7600  0.6781  0.7600  0.6781  0.7600  6.4629  3.7249 6.4629  3.7249 0.000000       0.000000  
1 1 1 0  41 7  o 10.319  3.8969 1.5840  0.7503  1.5840  0.7503  1.5840  0.7503  10.319  3.8969 10.319  3.8969 0.000000       0.000000  
1 1 1 0  41 8  o 17.602  2.3627 3.4403  0.8083  3.4403  0.8083  3.4403  0.8083  17.602  2.3627 17.602  2.3627 -0.000000      0.000000  
1 1 1 0  41 9  o 17.499  2.8578 3.5100  0.9321  3.5100  0.9321  3.5100  0.9321  17.499  2.8578 17.499  2.8578 0.000000       0.000000  
1 1 1 0  41 10 o 17.982  2.3687 3.6160  0.8285  3.6160  0.8285  3.6160  0.8285  17.982  2.3687 17.982  2.3687 -0.000000      0.000000  
1 1 1 0  41 11 o 4.5388  3.0483 -0.0676 0.7549  -0.0676 0.7549  -0.0676 0.7549  4.5388  3.0483 4.5388  3.0483 -0.000000      0.000000  
1 1 1 0  41 12 o 15.898  2.7358 2.9163  0.7995  2.9163  0.7995  2.9163  0.7995  15.898  2.7358 15.898  2.7358 0.000000       0.000000  
1 1 1 0  41 13 o 29.325  1.5896 8.9621  0.9265  8.9621  0.9265  8.9621  0.9265  29.325  1.5896 29.325  1.5896 0.000000       0.000000  
1 1 1 0  41 14 o 5.3434  3.3850 0.3488  0.7598  0.3488  0.7598  0.3488  0.7598  5.3434  3.3850 5.3434  3.3850 -0.000000      0.000000  
1 1 1 0  41 15 o 5.0449  3.2696 0.2294  0.7572  0.2294  0.7572  0.2294  0.7572  5.0449  3.2696 5.0449  3.2696 0.000000       0.000000  
1 1 1 0  41 16 o 4.5820  3.0805 -0.0203 0.7746  -0.0203 0.7746  -0.0203 0.7746  4.5820  3.0805 4.5820  3.0805 -0.000000      0.000000  
1 1 1 0  41 17 o 4.8186  3.1725 0.1654  0.7479  0.1654  0.7479  0.1654  0.7479  4.8186  3.1725 4.8186  3.1725 0.000000       0.000000  
1 1 1 0  42 0  o 7.5654  4.3700 0.9056  1.0491  0.9056  1.0491  0.9056  1.0491  7.5654  4.3700 7.5654  4.3700 -0.000000      0.000000  
1 1 1 0  42 1  o 12.162  3.7004 2.0335  0.7842  2.0335  0.7842  2.0335  0.7842  12.162  3.7004 12.162  3.7004 0.000000       0.000000  
1 1 1 0  42 2  o 4.4319  3.0039 -0.1413 0.7615  -0.1413 0.7615  -0.1413 0.7615  4.4319  3.0039 4.4319  3.0039 -0.000000      0.000000  
1 1 1 0  42 3  o 5.9721  3.5837 0.5617  0.7507  0.5617  0.7507  0.5617  0.7507  5.9721  3.5837 5.9721  3.5837 0.000000       0.000000  
1 1 1 0  42 4  o 3.7104  2.6239 -0.5937 0.7330  -0.5937 0.7330  -0.5937 0.7330  3.7104  2.6239 3.7104  2.6239 -0.000000      0.000000  
1 1 1 0  42 5  f 4.8820  3.2081 0.1055  0.7600  0.1055  0.7600  0.1055  0.7600  4.8820  3.2081 4.8820  3.2081 0.000000       0.000000  
1 1 1 0  42 6  f 13.934  3.2579 2.4277  0.7883  2.4277  0.7883  2.4277  0.7883  13.934  3.2579 13.934  3.2579 -0.000000      0.000000  
1 1 1 0  42 7  f 38.979  1.3398 15.601  1.0418  15.601  1.0418  15.601  1.0418  38.979  1.3398 38.979  1.3398 0.000000       0.000000  
1 1 1 0  42 8  o 4.9936  3.2690 0.1563  0.7804  0.1563  0.7804  0.1563  0.7804  4.9936  3.2690 4.9936  3.2690 0.000000       0.000000  
1 1 1 0  42 9  o 20.294  2.0808 4.5018  0.8286  4.5018  0.8286  4.5018  0.8286  20.294  2.0808 20.294  2.0808 -0.000000      0.000000  
1 1 1 0  42 10 o 4.6878  3.1221 0.0500  0.7559  0.0500  0.7559  0.0500  0.7559  4.6878  3.1221 4.6878  3.1221 0.000000       0.000000  
1 1 1 0  42 11 o 4.8065  3.1835 0.1018  0.7682  0.1018  0.7682  0.1018  0.7682  4.8065  3.1835 4.8065  3.1835 -0.000000      0.000000  
1 1 1 0  42 12 o 6.1559  3.6504 0.6722  0.7639  0.6722  0.7639  0.6722  0.7639  6.1559  3.6504 6.1559  3.6504 0.000000       0.000000  
1 1 1 0  42 13 o 21.541  1.9516 5.0568  0.8278  5.0568  0.8278  5.0568  0.8278  21.541  1.9516 21.541  1.9516 -0.000000      0.000000  
1 1 1 0  43 1  o 3.1384  2.2957 -1.2570 0.7614  -1.2570 0.7614  -1.2570 0.7614  3.1384  2.2957 3.1384  2.2957 0.000000       0.000000  
1 1 1 0  43 2  f 14.372  3.2689 2.6203  0.8176  2.6203  0.8176  2.6203  0.8176  14.372  3.2689 14.372  3.2689 -0.000000      0.000000  
1 1 1 0  43 3  f 4.2095  2.9014 -0.2440 0.7647  -0.2440 0.7647  -0.2440 0.7647  4.2095  2.9014 4.2095  2.9014 -0.000000      0.000000  
1 1 1 0  43 4  o 2.8835  2.1337 -1.6436 0.7631  -1.6436 0.7631  -1.6436 0.7631  2.8835  2.1337 2.8835  2.1337 0.000000       0.000000  
1 1 1 0  43 5  o 23.262  1.9003 5.8289  0.8726  5.8289  0.8726  5.8289  0.8726  23.262  1.9003 23.262  1.9003 0.000000       0.000000  
1 1 1 0  43 6  o 4.7618  3.1683 0.0881  0.7740  0.0881  0.7740  0.0881  0.7740  4.7618  3.1683 4.7618  3.1683 -0.000000      0.000000  
1 1 1 0  43 7  o 9.2125  4.0862 1.4963  0.7891  1.4963  0.7891  1.4963  0.7891  9.2125  4.0862 9.2125  4.0862 -0.000000      0.000000  
1 1 1 0  43 8  o 6.1324  3.6514 0.6921  0.7694  0.6921  0.7694  0.6921  0.7694  6.1324  3.6514 6.1324  3.6514 -0.000000      0.000000  
1 1 1 1  0  1  o 129.013 1.0174 166.480 2.6249  166.480 2.6249  166.480 2.6249  129.013 1.0174 129.013 1.0174 0.000000       0.000000  
1 1 1 1  0  2  o 30.369  0.3077 9.2258  0.1869  9.2258  0.1869  9.2258  0.1869  30.369  0.3077 30.369  0.3077 -0.000000      0.000000  
1 1 1 1  0  3  o 94.837  0.7640 89.959  1.4489  89.959  1.4489  89.959  1.4489  94.837  0.7640 94.837  0.7640 -0.000000      0.000000  
1 1 1 1  0  4  o 30.499  0.4059 9.3071  0.2475  9.3071  0.2475  9.3071  0.2475  30.499  0.4059 30.499  0.4059 0.000000       0.000000  
1 1 1 1  0  5  o 245.280 1.9299 601.777 9.4660  601.777 9.4660  601.777 9.4660  245.280 1.9299 245.280 1.9299 -0.000000      0.000000  
1 1 1 1  0  7  o 522.438 4.7251 2730.96 49.362  2730.96 49.362  2730.96 49.362  522.438 4.7251 522.438 4.7251 -0.000000      0.000000  
1 1 1 1  0  8  o 22.613  0.5030 5.1211  0.2272  5.1211  0.2272  5.1211  0.2272  22.613  0.5030 22.613  0.5030 -0.000000      0.000000  
1 1 1 1  0  9  o 271.844 2.1446 739.184 11.659  739.184 11.659  739.184 11.659  271.844 2.1446 271.844 2.1446 -0.000000      0.000000  
1 1 1 1  0  10 o 412.030 3.2344 1698.35 26.649  1698.35 26.649  1698.35 26.649  412.030 3.2344 412.030 3.2344 -0.000000      0.000000  
1 1 1 1  0  11 o 591.304 4.6347 3499.14 54.802  3499.14 54.802  3499.14 54.802  591.304 4.6347 591.304 4.6347 -0.000000      0.000000  
1 1 1 1  0  12 o 33.767  0.6762 11.416  0.4563  11.416  0.4563  11.416  0.4563  33.767  0.6762 33.767  0.6762 -0.000000      0.000000  
1 1 1 1  0  13 o 414.570 3.2609 1719.85 27.034  1719.85 27.034  1719.85 27.034  414.570 3.2609 414.570 3.2609 -0.000000      0.000000  
1 1 1 1  0  14 o 293.912 2.3273 864.203 13.678  864.203 13.678  864.203 13.678  293.912 2.3273 293.912 2.3273 -0.000000      0.000000  
1 1 1 1  0  15 o 109.574 0.9560 120.096 2.0947  120.096 2.0947  120.096 2.0947  109.574 0.9560 109.574 0.9560 -0.000000      0.000000  
1 1 1 1  0  16 o 327.500 2.5913 1072.92 16.971  1072.92 16.971  1072.92 16.971  327.500 2.5913 327.500 2.5913 -0.000000      0.000000  
1 1 1 1  0  17 o 700.119 5.4911 4905.20 76.878  4905.20 76.878  4905.20 76.878  700.119 5.4911 700.119 5.4911 -0.000000      0.000000  
1 1 1 1  0  19 o 825.464 9.1595 6827.91 151.175 6827.91 151.175 6827.91 151.175 825.464 9.1595 825.464 9.1595 0.000000       0.000000  
1 1 1 1  0  20 o 32.616  0.9653 10.666  0.6285  10.666  0.6285  10.666  0.6285  32.616  0.9653 32.616  0.9653 -0.000000      0.000000  
1 1 1 1  0  21 o 420.188 3.3173 1766.44 27.874  1766.44 27.874  1766.44 27.874  420.188 3.3173 420.188 3.3173 -0.000000      0.000000  
1 1 1 1  0  22 o 47.509  0.9279 22.598  0.8810  22.598  0.8810  22.598  0.8810  47.509  0.9279 47.509  0.9279 0.000000       0.000000  
1 1 1 1  0  23 o 198.592 1.6396 394.509 6.5114  394.509 6.5114  394.509 6.5114  198.592 1.6396 198.592 1.6396 -0.000000      0.000000  
1 1 1 1  0  24 o 73.025  0.9152 53.354  1.3361  53.354  1.3361  53.354  1.3361  73.025  0.9152 73.025  0.9152 0.000000       0.000000  
1 1 1 1  0  25 o 206.179 1.6998 425.253 7.0083  425.253 7.0083  425.253 7.0083  206.179 1.6998 206.179 1.6998 0.000000       0.000000  
1 1 1 1  0  26 o 190.834 1.5895 364.318 6.0657  364.318 6.0657  364.318 6.0657  190.834 1.5895 190.834 1.5895 -0.000000      0.000000  
1 1 1 1  0  27 o 122.440 1.1331 149.973 2.7743  149.973 2.7743  149.973 2.7743  122.440 1.1331 122.440 1.1331 0.000000       0.000000  
1 1 1 1  0  28 o 215.020 1.7704 462.607 7.6124  462.607 7.6124  462.607 7.6124  215.020 1.7704 215.020 1.7704 0.000000       0.000000  
1 1 1 1  0  29 f 71.678  0.9247 51.410  1.3251  51.410  1.3251  51.410  1.3251  71.678  0.9247 71.678  0.9247 -0.000000      0.000000  
1 1 1 1  0  30 o 60.491  0.9303 36.624  1.1248  36.624  1.1248  36.624  1.1248  60.491  0.9303 60.491  0.9303 0.000000       0.000000  
1 1 1 1  0  31 o 18.507  1.8643 3.5315  0.6774  3.5315  0.6774  3.5315  0.6774  18.507  1.8643 18.507  1.8643 -0.000000      0.000000  
1 1 1 1  0  32 o 21.018  1.7267 4.5101  0.7163  4.5101  0.7163  4.5101  0.7163  21.018  1.7267 21.018  1.7267 0.000000       0.000000  
1 1 1 1  0  33 o 33.235  1.2365 11.097  0.8194  11.097  0.8194  11.097  0.8194  33.235  1.2365 33.235  1.2365 0.000000       0.000000  
1 1 1 1  0  34 o 18.065  2.3293 3.3195  0.8435  3.3195  0.8435  3.3195  0.8435  18.065  2.3293 18.065  2.3293 0.000000       0.000000  
1 1 1 1  0  36 o 75.103  1.1784 56.482  1.7690  56.482  1.7690  56.482  1.7690  75.103  1.1784 75.103  1.1784 -0.000000      0.000000  
1 1 1 1  0  37 o 45.392  1.1501 20.660  1.0426  20.660  1.0426  20.660  1.0426  45.392  1.1501 45.392  1.1501 -0.000000      0.000000  
1 1 1 1  0  38 o 83.747  1.0586 70.223  1.7725  70.223  1.7725  70.223  1.7725  83.747  1.0586 83.747  1.0586 -0.000000      0.000000  
1 1 1 1  0  39 o 29.509  1.5597 8.7985  0.9151  8.7985  0.9151  8.7985  0.9151  29.509  1.5597 29.509  1.5597 0.000000       0.000000  
1 1 1 1  0  40 o 17.135  2.5407 3.0781  0.8344  3.0781  0.8344  3.0781  0.8344  17.135  2.5407 17.135  2.5407 0.000000       0.000000  
1 1 1 1  0  41 o 8.8581  4.1135 1.1722  0.8020  1.1722  0.8020  1.1722  0.8020  8.8581  4.1135 8.8581  4.1135 0.000000       0.000000  
1 1 1 1  0  42 o 26.352  1.6680 7.0643  0.8719  7.0643  0.8719  7.0643  0.8719  26.352  1.6680 26.352  1.6680 -0.000000      0.000000  
1 1 1 1  0  43 f 31.674  1.4187 10.143  0.8949  10.143  0.8949  10.143  0.8949  31.674  1.4187 31.674  1.4187 0.000000       0.000000  
1 1 1 1  0  44 o 9.2102  4.0255 1.2738  0.7658  1.2738  0.7658  1.2738  0.7658  9.2102  4.0255 9.2102  4.0255 0.000000       0.000000  
1 1 1 1  0  45 o 23.123  1.7920 5.5201  0.8189  5.5201  0.8189  5.5201  0.8189  23.123  1.7920 23.123  1.7920 0.000000       0.000000  
1 1 1 1  0  46 o 5.0369  3.2606 0.0993  0.7498  0.0993  0.7498  0.0993  0.7498  5.0369  3.2606 5.0369  3.2606 -0.000000      0.000000  
1 1 1 1  0  47 o 43.005  1.2253 18.757  1.0520  18.757  1.0520  18.757  1.0520  43.005  1.2253 43.005  1.2253 0.000000       0.000000  
1 1 1 1  0  48 o 6.4836  3.7463 0.6782  0.7714  0.6782  0.7714  0.6782  0.7714  6.4836  3.7463 6.4836  3.7463 0.000000       0.000000  
1 1 1 1  0  49 o 7.9561  5.0749 1.1937  1.7338  1.1937  1.7338  1.1937  1.7338  7.9561  5.0749 7.9561  5.0749 -0.000000      0.000000  
1 1 1 1  0  50 o 6.1563  3.8513 0.5943  0.9493  0.5943  0.9493  0.5943  0.9493  6.1563  3.8513 6.1563  3.8513 -0.000000      0.000000  
1 1 1 1  1  0  o 55.950  0.6730 31.318  0.7528  31.318  0.7528  31.318  0.7528  55.950  0.6730 55.950  0.6730 0.000000       0.000000  
1 1 1 1  1  1  f 367.957 4.0746 1355.31 29.985  1355.31 29.985  ?       ?       367.957 4.0746 ?       ?      ?              ?         
1 1 1 1  1  2  o 92.839  0.5655 86.357  1.0475  83.310  1.5181  89.126  1.4472  91.273  0.8316 94.405  0.7665 -3.132439      1.131000  
1 1 1 1  1  4  o 174.683 1.0068 305.604 3.4181  303.318 5.5194  307.026 4.3535  174.150 1.5847 175.216 1.2423 -1.065155      2.013583  
1 1 1 1  1  5  o 206.577 1.1528 426.297 4.7566  435.857 6.9355  417.806 6.5360  208.761 1.6611 204.393 1.5989 4.367981       2.305589  
1 1 1 1  1  6  o 734.638 8.1555 5419.02 119.800 5466.45 171.546 5373.87 167.376 737.750 11.626 731.526 11.440 6.223572       16.31100  
1 1 1 1  1  7  o 402.778 2.2329 1622.61 17.985  1632.54 25.663  1613.02 25.213  403.989 3.1762 401.567 3.1393 2.421448       4.465859  
1 1 1 1  1  8  o 247.789 1.3835 614.012 6.8558  617.377 9.7709  610.749 9.6218  248.457 1.9663 247.120 1.9468 1.336914       2.767023  
1 1 1 1  1  9  o 276.097 1.5396 762.069 8.4974  772.489 12.247  752.396 11.800  277.915 2.2033 274.278 2.1511 3.637207       3.079273  
1 1 1 1  1  10 o 418.200 2.3213 1749.68 19.415  1749.03 27.441  1750.32 27.473  418.123 3.2815 418.277 3.2840 -0.1539612     4.642534  
1 1 1 1  1  11 o 420.542 2.3353 1769.63 19.641  1773.73 27.867  1765.58 27.688  421.025 3.3094 420.058 3.2957 0.9672241      4.670581  
1 1 1 1  1  12 o 562.268 3.1197 3166.22 35.081  3154.90 49.357  3177.78 49.870  561.255 4.3970 563.281 4.4268 -2.025940      6.239398  
1 1 1 1  1  13 o 243.453 1.3698 592.810 6.6686  597.497 9.5347  588.322 9.3303  244.394 1.9507 242.512 1.9237 1.882477       2.739658  
1 1 1 1  1  14 o 270.775 1.5198 733.471 8.2306  734.547 11.664  732.405 11.616  270.972 2.1523 270.577 2.1465 0.3950806      3.039679  
1 1 1 1  1  15 o 89.091  0.5833 79.347  1.0389  78.333  1.4472  80.425  1.4924  88.504  0.8176 89.678  0.8321 -1.174103      1.166515  
1 1 1 1  1  16 o 435.754 2.4244 1899.53 21.126  1913.40 30.184  1886.20 29.578  437.313 3.4511 434.195 3.4060 3.117371       4.848830  
1 1 1 1  1  17 o 216.544 1.3320 469.433 5.7243  465.199 8.6275  472.764 7.6510  215.669 2.0002 217.419 1.7595 -1.750076      2.663932  
1 1 1 1  1  18 o 170.942 2.8250 0.0000  0.0000  ?       ?       292.301 9.6582  ?       ?      170.942 2.8250 ?              ?         
1 1 1 1  1  19 o 96.769  0.9349 93.248  1.8036  98.425  2.6848  88.990  2.4348  99.206  1.3532 94.332  1.2905 4.874374       1.869896  
1 1 1 1  1  20 o 241.755 1.3760 584.495 6.6523  588.493 9.4943  580.640 9.3237  242.567 1.9571 240.943 1.9348 1.623291       2.752021  
1 1 1 1  1  21 o 223.464 1.2821 499.442 5.7298  500.864 8.1394  498.045 8.0674  223.780 1.8186 223.149 1.8076 0.6304932      2.564153  
1 1 1 1  1  22 o 329.549 1.8532 1086.36 12.213  1079.13 17.115  1093.86 17.432  328.433 2.6056 330.665 2.6360 -2.231903      3.706406  
1 1 1 1  1  23 o 92.605  0.6818 85.700  1.2621  83.772  1.7520  87.779  1.8196  91.524  0.9571 93.687  0.9711 -2.163452      1.363502  
1 1 1 1  1  24 o 180.246 1.0678 324.933 3.8490  322.808 5.4021  327.124 5.4855  179.648 1.5035 180.844 1.5166 -1.196625      2.135596  
1 1 1 1  1  25 o 247.662 1.4184 613.600 7.0250  616.777 10.009  610.515 9.8628  248.293 2.0155 247.031 1.9963 1.262589       2.836766  
1 1 1 1  1  26 o 107.666 0.7395 115.835 1.5913  113.402 2.2000  118.505 2.3044  106.482 1.0331 108.851 1.0585 -2.369102      1.479067  
1 1 1 1  1  27 o 58.221  0.6517 33.867  0.7584  34.964  1.0951  32.857  1.0512  59.125  0.9261 57.317  0.9170 1.808407       1.303333  
1 1 1 1  1  28 o 78.659  0.6594 61.878  1.0373  61.360  1.4536  62.415  1.4806  78.324  0.9279 78.995  0.9371 -0.6701431     1.318820  
1 1 1 1  1  29 o 182.944 1.0917 334.937 3.9944  333.862 5.6222  336.032 5.6760  182.649 1.5391 183.240 1.5488 -0.5917664     2.183463  
1 1 1 1  1  30 f 46.735  0.6905 21.837  0.6451  22.921  0.9236  20.805  0.9014  47.867  0.9647 45.604  0.9883 2.263512       1.381057  
1 1 1 1  1  31 o 62.200  0.6594 38.695  0.8201  39.638  1.1706  37.786  1.1494  62.944  0.9299 61.456  0.9351 1.487984       1.318761  
1 1 1 1  1  32 o 99.388  0.7324 98.833  1.4557  99.744  2.0716  97.944  2.0461  99.840  1.0375 98.935  1.0341 0.9046097      1.464784  
1 1 1 1  1  33 o 94.496  0.7238 89.260  1.3669  91.696  1.9803  87.044  1.8891  95.725  1.0344 93.267  1.0127 2.458412       1.447603  
1 1 1 1  1  34 o 49.663  0.8439 24.681  0.8379  24.316  1.1653  25.071  1.2056  49.284  1.1822 50.042  1.2046 -0.7576141     1.687813  
1 1 1 1  1  36 o 26.098  1.2508 6.8612  0.6456  7.0527  0.8583  6.6119  0.9795  26.525  1.6180 25.671  1.9078 0.8543053      2.501564  
1 1 1 1  1  37 o 44.418  0.8283 19.757  0.7357  19.377  1.0314  20.151  1.0498  43.983  1.1725 44.853  1.1703 -0.8700104     1.656569  
1 1 1 1  1  38 o 13.239  2.1482 1.8283  0.5888  1.0210  0.8312  2.6415  0.8342  10.301  3.4371 16.178  2.5780 -5.877482      4.296480  
1 1 1 1  1  39 o 59.898  0.7546 35.903  0.9034  37.502  1.3035  34.424  1.2533  61.180  1.0653 58.615  1.0691 2.564568       1.509205  
1 1 1 1  1  40 o 15.607  1.8844 2.5139  0.5738  2.2973  0.8131  2.7288  0.8099  14.796  2.8494 16.417  2.4667 -1.620278      3.768769  
1 1 1 1  1  41 o 37.305  0.9093 13.983  0.6784  13.893  0.9577  14.073  0.9612  37.184  1.2878 37.426  1.2842 -0.2412987     1.818658  
1 1 1 1  1  42 o 22.386  1.3071 5.0892  0.5814  5.8254  0.8305  4.3817  0.8142  23.995  1.7305 20.777  1.9594 3.218752       2.614213  
1 1 1 1  1  43 o 19.647  1.4674 3.9434  0.5765  3.8665  0.8110  4.0219  0.8198  19.452  2.0846 19.843  2.0658 -0.3908367     2.934785  
1 1 1 1  1  44 o 27.672  1.0929 7.8032  0.6044  8.1157  0.8543  7.4901  0.8553  28.237  1.5128 27.106  1.5776 1.131010       2.185731  
1 1 1 1  1  45 o 21.894  1.3038 4.9499  0.5689  5.4682  0.8101  4.4455  0.7990  23.057  1.7567 20.731  1.9271 2.326056       2.607642  
1 1 1 1  1  46 o 14.881  1.8929 2.4427  0.5458  1.9782  0.7586  2.9415  0.7860  13.167  2.9537 16.595  2.3682 -3.428113      3.785892  
1 1 1 1  1  47 f 13.216  2.0832 2.0503  0.5413  1.5711  0.7564  2.5536  0.7751  11.439  3.1884 14.993  2.6818 -3.553520      4.166302  
1 1 1 1  1  48 o 22.710  1.3117 5.4985  0.5957  5.3609  0.8372  5.6395  0.8477  22.413  1.8677 23.007  1.8422 -0.5946579     2.623354  
1 1 1 1  1  49 o 6.7947  3.3346 0.0000  0.0000  ?       ?       -1.6093 1.5472  ?       ?      6.7947  3.3346 ?              ?         
1 1 1 1  1  50 o 19.206  1.8985 4.4999  0.7242  3.9714  1.0194  5.0383  1.0289  17.836  2.8576 20.575  2.5003 -2.739149      3.797048  
1 1 1 1  2  0  o 22.158  0.3343 4.9133  0.1481  4.9133  0.1481  4.9133  0.1481  22.158  0.3343 22.158  0.3343 -0.000000      0.000000  
1 1 1 1  2  1  o 304.260 2.1709 928.487 13.024  940.095 17.103  912.462 20.094  306.543 2.7896 301.976 3.3271 4.566528       4.341814  
1 1 1 1  2  2  o 84.092  0.4842 70.580  0.8126  68.757  1.1076  72.705  1.1958  82.919  0.6679 85.266  0.7012 -2.347321      0.9683845 
1 1 1 1  2  3  o 114.056 0.6469 130.090 1.4756  129.727 2.0787  130.459 2.0952  113.896 0.9125 114.216 0.9172 -0.3209152     1.293818  
1 1 1 1  2  4  o 115.932 0.6609 134.405 1.5322  134.697 2.1738  134.116 2.1602  116.057 0.9365 115.807 0.9327 0.2504349      1.321700  
1 1 1 1  2  5  o 686.193 7.6347 4689.03 103.771 4464.65 136.256 4998.93 160.126 666.955 10.215 705.431 11.350 -38.47656      15.26937  
1 1 1 1  2  6  o 330.258 1.9702 1093.05 12.979  1057.71 18.878  1124.73 17.873  325.182 2.9027 335.334 2.6649 -10.15106      3.940475  
1 1 1 1  2  7  o 496.797 2.7522 2468.99 27.344  2481.29 38.914  2457.00 38.432  498.019 3.9068 495.576 3.8776 2.442963       5.504439  
1 1 1 1  2  8  o 179.678 1.0132 322.752 3.6397  326.577 5.2311  319.163 5.0673  180.709 1.4474 178.646 1.4183 2.062866       2.026429  
1 1 1 1  2  9  o 455.852 2.5272 2078.64 23.037  2064.89 32.273  2092.93 32.895  454.316 3.5518 457.388 3.5959 -3.072296      5.054311  
1 1 1 1  2  10 o 159.430 0.9101 254.183 2.9017  252.936 4.0753  255.466 4.1324  159.034 1.2813 159.827 1.2928 -0.7931976     1.820141  
1 1 1 1  2  11 o 513.362 2.8478 2637.70 29.235  2620.32 40.960  2655.76 41.741  511.641 4.0028 515.083 4.0519 -3.442535      5.695636  
1 1 1 1  2  12 o 183.608 1.0456 337.084 3.8385  340.777 5.5094  333.601 5.3511  184.584 1.4924 182.631 1.4650 1.953247       2.091271  
1 1 1 1  2  13 o 368.624 2.0534 1359.85 15.138  1354.81 21.294  1364.99 21.525  367.935 2.8938 369.312 2.9142 -1.377380      4.106886  
1 1 1 1  2  14 o 186.220 1.0652 346.841 3.9673  347.532 5.6253  346.158 5.5960  186.405 1.5089 186.036 1.5040 0.3686066      2.130446  
1 1 1 1  2  15 o 372.771 2.0785 1390.29 15.496  1394.32 22.001  1386.32 21.828  373.307 2.9468 372.236 2.9320 1.071228       4.156992  
1 1 1 1  2  16 o 129.258 0.7783 167.080 2.0121  167.709 2.8605  166.464 2.8306  129.499 1.1045 129.018 1.0970 0.4812622      1.556675  
1 1 1 1  2  17 o 524.573 3.1386 2758.29 32.753  2707.24 48.665  2800.55 44.283  520.108 4.6784 529.037 4.1852 -8.928833      6.277204  
1 1 1 1  2  18 o 146.143 2.4683 0.0000  0.0000  ?       ?       213.628 7.2144  ?       ?      146.143 2.4683 ?              ?         
1 1 1 1  2  19 o 687.348 4.9337 4729.19 66.299  4755.82 105.674 4711.91 85.141  688.800 7.6709 685.896 6.2065 2.903687       9.867325  
1 1 1 1  2  20 o 329.212 1.8478 1084.15 12.166  1086.39 17.261  1081.94 17.151  329.549 2.6188 328.875 2.6075 0.6739807      3.695542  
1 1 1 1  2  21 f 66.237  0.5983 43.874  0.7925  43.557  1.1173  44.195  1.1243  65.996  0.8465 66.478  0.8456 -0.4816666     1.196502  
1 1 1 1  2  22 f 241.966 1.3832 585.500 6.6922  590.675 9.5824  580.573 9.3502  243.009 1.9716 240.923 1.9405 2.086014       2.766366  
1 1 1 1  2  23 o 61.826  0.6350 38.170  0.7846  39.816  1.1362  36.669  1.0848  63.098  0.9003 60.553  0.8957 2.544876       1.270023  
1 1 1 1  2  24 o 149.038 0.9156 222.152 2.7291  223.090 3.8825  221.236 3.8371  149.349 1.2998 148.727 1.2900 0.6219177      1.831269  
1 1 1 1  2  25 o 144.952 0.8973 210.095 2.6005  212.283 3.7295  208.024 3.6279  145.686 1.2800 144.217 1.2578 1.468292       1.794540  
1 1 1 1  2  26 o 244.343 1.4019 597.363 6.8504  599.509 9.7386  595.261 9.6380  244.777 1.9893 243.909 1.9757 0.8678741      2.803704  
1 1 1 1  2  27 o 151.340 0.9311 229.113 2.8183  229.158 3.9862  229.068 3.9852  151.355 1.3168 151.326 1.3168 0.2967834E-01  1.862233  
1 1 1 1  2  28 o 141.003 0.8849 198.865 2.4951  200.630 3.5662  197.174 3.4921  141.615 1.2591 140.391 1.2437 1.224258       1.769789  
1 1 1 1  2  29 o 269.946 1.5454 729.787 8.3425  734.181 11.898  725.538 11.701  270.743 2.1973 269.149 2.1737 1.593750       3.090768  
1 1 1 1  2  30 o 80.541  0.6719 64.869  1.0820  63.994  1.5101  65.793  1.5510  79.983  0.9440 81.098  0.9563 -1.115646      1.343735  
1 1 1 1  2  31 o 32.865  0.8321 10.794  0.5455  9.7518  0.7569  11.921  0.7870  31.216  1.2124 34.515  1.1401 -3.299118      1.664253  
1 1 1 1  2  32 o 39.081  0.7718 15.283  0.6033  15.154  0.8501  15.415  0.8562  38.914  1.0923 39.248  1.0907 -0.3337898     1.543640  
1 1 1 1  2  33 o 99.369  0.7391 98.774  1.4685  100.448 2.1054  97.187  2.0493  100.189 1.0507 98.550  1.0397 1.638924       1.478194  
1 1 1 1  2  34 o 109.017 1.0098 118.528 2.1425  116.862 2.7224  121.238 3.4725  108.035 1.2600 109.999 1.5784 -1.964722      2.019632  
1 1 1 1  2  35 o 86.581  2.1464 75.229  3.7167  75.229  3.7167  ?       ?       86.581  2.1464 ?       ?      ?              ?         
1 1 1 1  2  36 o 136.328 1.0414 186.029 2.8367  182.138 3.9102  190.352 4.1215  134.829 1.4500 137.827 1.4952 -2.998459      2.082827  
1 1 1 1  2  37 o 98.732  0.7727 97.522  1.5249  100.184 2.2052  95.083  2.1108  100.020 1.1024 97.443  1.0831 2.577156       1.545430  
1 1 1 1  2  38 o 25.835  1.1948 6.7022  0.6167  6.3151  0.8666  7.0994  0.8779  25.077  1.7278 26.593  1.6505 -1.516582      2.389501  
1 1 1 1  2  39 o 17.741  1.6668 3.1785  0.5911  3.1017  0.8406  3.2536  0.8315  17.526  2.3981 17.956  2.3155 -0.4299488     3.333533  
1 1 1 1  2  40 o 29.481  1.0897 8.7394  0.6411  9.4653  0.9124  8.0314  0.9011  30.696  1.4863 28.266  1.5939 2.430103       2.179343  
1 1 1 1  2  41 o 28.760  1.1585 8.2439  0.6615  9.1006  1.0129  7.6067  0.8736  30.042  1.6858 27.479  1.5896 2.563599       2.317061  
1 1 1 1  2  42 o 27.096  1.1171 7.4177  0.6050  7.6790  0.8545  7.1549  0.8569  27.580  1.5491 26.612  1.6099 0.9679508      2.234139  
1 1 1 1  2  43 o 28.165  1.0863 8.0596  0.6078  9.1466  0.8615  6.9820  0.8578  30.085  1.4318 26.244  1.6342 3.841221       2.172678  
1 1 1 1  2  44 o 6.6615  1.9958 -0.3181 0.5269  -1.2275 0.7431  0.6013  0.7471  4.8895  2.3798 8.4334  3.2046 -3.543867      3.991610  
1 1 1 1  2  45 o 21.870  1.3118 4.9375  0.5710  5.5737  0.8189  4.3355  0.7966  23.275  1.7592 20.464  1.9464 2.811636       2.623554  
1 1 1 1  2  46 o 23.363  1.2501 5.6946  0.5775  6.7200  0.8237  4.7032  0.8100  25.513  1.6143 21.212  1.9092 4.301277       2.500248  
1 1 1 1  2  47 o 18.328  1.5262 3.6057  0.5594  3.6715  0.7910  3.5399  0.7911  18.508  2.1369 18.148  2.1796 0.3591576      3.052422  
1 1 1 1  2  48 o 12.313  2.2275 1.8724  0.5606  2.3066  0.7984  1.4499  0.7875  13.872  2.9643 10.754  3.3257 3.118242       4.454998  
1 1 1 1  2  49 o 14.028  4.7716 0.0000  0.0000  ?       ?       3.4533  1.6019  ?       ?      14.028  4.7716 ?              ?         
1 1 1 1  2  50 o 20.730  1.7027 5.0576  0.7058  4.9648  0.9868  5.1547  1.0098  20.543  2.4019 20.916  2.4139 -0.3733616     3.405312  
1 1 1 1  3  0  o 40.373  0.3987 16.304  0.3219  16.304  0.3219  16.304  0.3219  40.373  0.3987 40.373  0.3987 0.000000       0.000000  
1 1 1 1  3  1  o 396.605 2.6962 1572.10 20.105  1579.79 35.063  1568.33 24.540  397.280 4.4128 395.930 3.0991 1.349823       5.392323  
1 1 1 1  3  2  o 192.964 1.1617 372.880 4.4528  376.673 5.9755  368.143 6.6770  194.070 1.5395 191.857 1.7401 2.212830       2.323387  
1 1 1 1  3  3  o 166.660 0.9612 278.661 3.1270  281.923 4.0195  273.662 4.9767  167.901 1.1970 165.419 1.5043 2.481140       1.922393  
1 1 1 1  3  4  o 359.338 1.9925 1291.56 14.319  1286.81 20.140  1296.42 20.361  358.669 2.8076 360.006 2.8279 -1.336700      3.984903  
1 1 1 1  3  6  o 163.127 1.0624 266.075 3.4653  263.886 4.8454  268.366 4.9579  162.440 1.4914 163.814 1.5133 -1.373093      2.124702  
1 1 1 1  3  7  o 200.209 1.2168 399.952 4.7996  406.141 7.4869  395.634 6.2536  201.520 1.8576 198.899 1.5721 2.620926       2.433536  
1 1 1 1  3  8  f 261.625 1.4979 687.362 7.6744  670.524 12.078  698.763 9.9385  258.924 2.3324 264.327 1.8800 -5.403442      2.995731  
1 1 1 1  3  9  o 373.712 2.0763 1396.63 15.513  1411.87 22.281  1382.29 21.612  375.689 2.9653 371.735 2.9069 3.953888       4.152507  
1 1 1 1  3  10 o 347.058 1.9311 1204.91 13.404  1208.05 19.023  1201.81 18.889  347.507 2.7371 346.609 2.7248 0.8976746      3.862119  
1 1 1 1  3  11 o 111.791 0.6686 124.761 1.4923  128.499 2.1879  121.510 2.0406  113.354 0.9651 110.228 0.9256 3.125809       1.337226  
1 1 1 1  3  12 o 306.957 1.7148 942.664 10.527  946.920 14.981  938.513 14.795  307.641 2.4348 306.273 2.4153 1.367340       3.429529  
1 1 1 1  3  13 o 151.130 0.8782 228.353 2.6535  231.252 3.8148  225.636 3.6933  152.059 1.2544 150.201 1.2294 1.857224       1.756417  
1 1 1 1  3  14 o 115.056 0.7000 132.223 1.6088  135.481 2.3466  129.334 2.2099  116.392 1.0080 113.721 0.9716 2.670540       1.400066  
1 1 1 1  3  15 o 387.064 2.1570 1498.74 16.695  1510.18 23.867  1487.78 23.361  388.508 3.0716 385.619 3.0291 2.888489       4.313948  
1 1 1 1  3  16 o 101.932 0.6498 103.829 1.3240  101.916 1.8337  105.912 1.9135  100.952 0.9082 102.912 0.9297 -1.959991      1.299698  
1 1 1 1  3  17 f 510.838 4.6523 2607.77 40.954  2602.09 47.149  2625.20 82.647  509.910 4.6233 511.765 8.0747 -1.854645      9.304594  
1 1 1 1  3  18 o 166.598 2.7598 0.0000  0.0000  ?       ?       277.630 9.1954  ?       ?      166.598 2.7598 ?              ?         
1 1 1 1  3  19 o 243.568 1.5988 593.371 7.7883  594.688 11.050  592.070 10.979  243.836 2.2659 243.299 2.2562 0.5371552      3.197654  
1 1 1 1  3  20 o 615.484 3.4178 3792.60 42.072  3794.47 59.547  3790.73 59.450  615.636 4.8362 615.333 4.8307 0.3032227      6.835546  
1 1 1 1  3  21 o 126.092 0.7946 159.002 2.0037  158.504 2.8265  159.505 2.8410  125.894 1.1226 126.291 1.1248 -0.3968506     1.589105  
1 1 1 1  3  22 o 294.574 1.6648 868.011 9.8079  864.893 13.800  871.194 13.943  294.040 2.3465 295.108 2.3623 -1.068481      3.329655  
1 1 1 1  3  23 o 264.003 1.5028 697.201 7.9346  699.639 11.277  694.810 11.167  264.460 2.1320 263.546 2.1185 0.9136047      3.005609  
1 1 1 1  3  24 o 245.980 1.4087 605.196 6.9287  610.813 9.9247  599.856 9.6772  247.093 2.0083 244.868 1.9760 2.224716       2.817422  
1 1 1 1  3  25 o 89.957  0.6776 80.884  1.2186  82.603  1.7533  79.277  1.6948  90.881  0.9646 89.033  0.9518 1.848160       1.355153  
1 1 1 1  3  26 o 82.413  0.6597 67.928  1.0874  67.814  1.5342  68.043  1.5415  82.344  0.9316 82.483  0.9344 -0.1388779     1.319438  
1 1 1 1  3  27 o 157.458 0.9599 248.012 3.0227  248.796 4.2934  247.241 4.2563  157.704 1.3612 157.211 1.3537 0.4933472      1.919738  
1 1 1 1  3  28 o 148.185 0.9182 219.648 2.7208  221.558 3.8912  217.822 3.8059  148.815 1.3074 147.555 1.2896 1.259308       1.836432  
1 1 1 1  3  29 o 214.655 1.2542 461.250 5.3844  460.836 7.6061  461.666 7.6234  214.558 1.7725 214.751 1.7749 -0.1929474     2.508426  
1 1 1 1  3  30 o 174.211 1.0515 303.751 3.6634  304.919 5.2103  302.609 5.1519  174.542 1.4926 173.880 1.4814 0.6613464      2.102953  
1 1 1 1  3  31 o 13.561  1.7694 1.8956  0.4645  1.4274  0.6488  2.3879  0.6653  11.688  2.8066 15.433  2.1556 -3.744917      3.538864  
1 1 1 1  3  32 o 78.315  0.6782 61.367  1.0623  61.431  1.5032  61.303  1.5014  78.356  0.9592 78.274  0.9591 0.8177948E-01  1.356423  
1 1 1 1  3  33 o 41.468  0.7578 17.209  0.6285  17.171  0.8857  17.247  0.8920  41.422  1.0692 41.515  1.0743 -0.9233475E-01 1.515650  
1 1 1 1  3  34 o 56.939  1.1371 31.688  1.1084  30.971  1.2659  34.042  2.2942  55.623  1.1379 58.256  1.9690 -2.633564      2.274210  
1 1 1 1  3  35 o 122.774 1.6993 151.419 4.1727  152.120 5.9185  150.726 5.8837  123.057 2.4048 122.492 2.4017 0.5644531      3.398698  
1 1 1 1  3  36 o 34.245  1.0744 11.745  0.7352  12.453  1.0528  11.071  1.0271  35.253  1.4932 33.236  1.5451 2.016502       2.148705  
1 1 1 1  3  37 o 89.367  0.7506 79.950  1.3414  81.124  1.9161  78.822  1.8785  90.010  1.0644 88.724  1.0586 1.285713       1.501218  
1 1 1 1  3  38 o 32.549  0.9911 10.624  0.6449  10.253  0.9071  11.003  0.9171  31.973  1.4186 33.124  1.3843 -1.150530      1.982114  
1 1 1 1  3  39 o 29.364  1.0838 8.6550  0.6357  8.0655  0.8891  9.2715  0.9092  28.339  1.5686 30.389  1.4960 -2.050709      2.167612  
1 1 1 1  3  40 o 48.357  0.8678 23.499  0.8310  23.149  1.2620  23.766  1.1042  48.028  1.3138 48.686  1.1340 -0.6577263     1.735532  
1 1 1 1  3  41 o 17.622  1.6321 3.1685  0.5696  3.7105  0.8121  2.6437  0.7991  19.133  2.1224 16.111  2.4800 3.022396       3.264175  
1 1 1 1  3  42 f 37.780  0.8996 14.367  0.6797  14.062  0.9594  14.675  0.9630  37.375  1.2835 38.185  1.2610 -0.8103065     1.799299  
1 1 1 1  3  43 o 33.596  0.9542 11.396  0.6411  11.603  0.9095  11.191  0.9039  33.902  1.3413 33.290  1.3575 0.6119461      1.908426  
1 1 1 1  3  44 o 19.458  1.4409 3.9131  0.5559  3.2831  0.7723  4.5906  0.8009  17.790  2.1707 21.126  1.8955 -3.336880      2.881812  
1 1 1 1  3  45 o 18.555  1.5146 3.6179  0.5563  4.1434  0.7807  3.0759  0.7928  20.000  1.9518 17.111  2.3167 2.888784       3.029282  
1 1 1 1  3  46 o 18.327  1.5301 3.5642  0.5602  3.6484  0.7817  3.4752  0.8034  18.578  2.1038 18.075  2.2223 0.5027809      3.060151  
1 1 1 1  3  47 o 7.4822  2.1398 0.2765  0.5303  -0.2610 0.7378  0.8510  0.7628  6.0743  2.7635 8.8901  3.2678 -2.815788      4.279613  
1 1 1 1  3  48 o 22.523  1.3997 5.4274  0.6269  5.7308  0.9470  5.1906  0.8365  23.017  2.0571 22.029  1.8987 0.9882412      2.799430  
1 1 1 1  3  49 o 8.6000  2.6812 -0.4365 0.9586  -2.0696 1.2119  2.2937  1.5670  5.6158  2.7905 11.584  4.5791 -5.968535      5.362360  
1 1 1 1  3  50 o 9.2502  2.4575 1.1495  0.6498  0.5876  0.9073  1.7415  0.9312  7.7322  3.3048 10.768  3.6380 -3.035935      4.914956  
1 1 1 1  4  0  o 236.634 1.8654 560.099 8.8271  560.099 8.8271  560.099 8.8271  236.634 1.8654 236.634 1.8654 -0.000000      0.000000  
1 1 1 1  4  2  o 129.418 0.7378 167.464 1.9092  168.977 2.7336  166.023 2.6675  129.988 1.0515 128.847 1.0352 1.140961       1.475526  
1 1 1 1  4  3  o 336.237 2.0159 1131.01 13.424  1131.87 17.786  1129.87 20.462  336.392 2.6437 336.081 3.0441 0.3104553      4.031836  
1 1 1 1  4  4  o 571.335 4.0890 3264.25 45.680  3284.28 72.795  3251.23 58.670  572.716 6.3552 569.954 5.1469 2.762451       8.177991  
1 1 1 1  4  5  o 622.952 5.9395 3905.31 70.516  3833.68 118.881 3944.19 87.588  618.326 9.6131 627.578 6.9783 -9.252075      11.87891  
1 1 1 1  4  6  o 421.102 2.3369 1771.14 19.647  1731.44 26.875  1816.70 28.795  416.046 3.2298 426.159 3.3784 -10.11383      4.673877  
1 1 1 1  4  7  o 509.925 2.8254 2601.41 28.815  2606.34 40.852  2596.52 40.650  510.406 4.0019 509.444 3.9896 0.9614868      5.650830  
1 1 1 1  4  8  o 122.317 0.7139 149.589 1.7460  150.989 2.4999  148.255 2.4396  122.876 1.0172 121.758 1.0018 1.117477       1.427752  
1 1 1 1  4  9  o 635.082 3.6577 4018.07 44.495  4105.91 74.942  3970.24 55.297  640.317 5.8520 629.846 4.3897 10.47150       7.315397  
1 1 1 1  4  10 o 240.110 1.3933 576.120 6.4674  578.735 10.618  574.578 8.1546  240.536 2.2072 239.684 1.7011 0.8522339      2.786666  
1 1 1 1  4  11 o 255.396 1.4768 653.317 7.3283  648.982 11.845  656.005 9.3276  254.698 2.3254 256.093 1.8211 -1.395004      2.953638  
1 1 1 1  4  12 o 187.421 1.0675 351.302 4.0009  349.116 5.6079  353.568 5.7098  186.827 1.5008 188.014 1.5185 -1.186920      2.134979  
1 1 1 1  4  13 o 317.355 1.7735 1006.94 11.247  1025.12 16.305  990.434 15.534  320.084 2.5470 314.627 2.4687 5.456360       3.547010  
1 1 1 1  4  14 o 177.597 1.0209 315.437 3.6260  316.871 5.1598  314.037 5.0968  177.995 1.4494 177.198 1.4382 0.7973480      2.041842  
1 1 1 1  4  15 o 133.706 0.7987 178.784 2.1359  178.988 3.0277  178.583 3.0136  133.782 1.1316 133.631 1.1276 0.1512756      1.597478  
1 1 1 1  4  16 o 268.466 1.5123 720.758 8.1189  726.210 11.604  715.531 11.363  269.460 2.1532 267.472 2.1242 1.988037       3.024664  
1 1 1 1  4  17 o 404.820 3.8829 1648.32 30.000  1666.81 37.336  1614.63 50.397  408.108 4.5743 401.532 6.2756 6.575073       7.765764  
1 1 1 1  4  18 o 169.367 1.9850 286.940 6.7238  287.087 9.5265  286.794 9.4914  169.410 2.8117 169.324 2.8027 0.8625793E-01  3.969977  
1 1 1 1  4  19 o 174.590 1.1809 304.842 4.1232  306.043 5.8606  303.666 5.8020  174.930 1.6751 174.250 1.6648 0.6806030      2.361728  
1 1 1 1  4  20 f 133.786 0.8254 178.998 2.2085  178.708 3.1182  179.289 3.1283  133.677 1.1663 133.894 1.1682 -0.2168884     1.650753  
1 1 1 1  4  21 o 196.802 1.1441 387.343 4.5030  389.219 6.4136  385.519 6.3237  197.271 1.6256 196.332 1.6105 0.9396210      2.288247  
1 1 1 1  4  22 o 221.821 1.2777 492.149 5.6683  492.783 8.0307  491.519 8.0017  221.964 1.8090 221.679 1.8048 0.2847290      2.555346  
1 1 1 1  4  23 o 256.482 1.4633 658.015 7.5053  661.771 10.698  654.373 10.533  257.202 2.0796 255.761 2.0591 1.440842       2.926524  
1 1 1 1  4  24 o 236.438 1.3586 559.214 6.4238  562.365 9.1552  556.158 9.0157  237.094 1.9307 235.783 1.9119 1.311264       2.717134  
1 1 1 1  4  25 o 276.928 1.5745 767.353 8.7205  766.914 12.323  767.793 12.342  276.848 2.2256 277.007 2.2278 -0.1584778     3.149009  
1 1 1 1  4  26 o 82.316  0.6574 67.769  1.0823  67.957  1.5312  67.580  1.5300  82.430  0.9288 82.202  0.9307 0.2287827      1.314812  
1 1 1 1  4  27 o 92.984  0.6904 86.387  1.2829  88.566  1.8604  84.411  1.7714  94.100  0.9885 91.867  0.9641 2.233215       1.380828  
1 1 1 1  4  28 o 79.147  0.7145 62.226  1.1112  64.931  1.7591  60.430  1.4334  80.566  1.0917 77.728  0.9221 2.838974       1.429040  
1 1 1 1  4  29 o 175.079 1.0527 306.728 3.6858  308.774 5.2556  304.747 5.1704  175.653 1.4960 174.505 1.4814 1.147842       2.105417  
1 1 1 1  4  30 f 115.977 0.7857 134.565 1.8224  133.737 2.5587  135.417 2.5961  115.615 1.1066 116.338 1.1158 -0.7236557     1.571429  
1 1 1 1  4  31 o 31.995  0.8520 10.237  0.5439  11.248  0.7818  9.2892  0.7571  33.525  1.1661 30.465  1.2426 3.060261       1.704068  
1 1 1 1  4  32 o 70.694  0.6712 49.989  0.9488  49.199  1.3262  50.818  1.3580  70.122  0.9456 71.267  0.9527 -1.144257      1.342372  
1 1 1 1  4  33 o 41.391  0.7605 17.129  0.6288  18.317  0.9031  16.012  0.8761  42.782  1.0555 40.000  1.0951 2.782494       1.520979  
1 1 1 1  4  34 o 67.915  1.1897 45.771  1.5206  44.906  1.8506  47.570  2.6679  66.961  1.3818 68.869  1.9370 -1.907585      2.379361  
1 1 1 1  4  35 o 12.152  2.8993 1.4050  0.8862  0.2003  1.5406  2.0008  1.0834  10.459  4.3806 13.844  3.7994 -3.385634      5.798661  
1 1 1 1  4  36 o 60.965  0.8412 37.205  1.0255  36.585  1.4351  37.851  1.4658  60.446  1.1871 61.483  1.1921 -1.036640      1.682310  
1 1 1 1  4  37 o 17.201  1.6366 2.9769  0.5630  2.9503  0.7985  3.0032  0.7939  17.124  2.3316 17.278  2.2973 -0.1543293     3.273193  
1 1 1 1  4  38 o 31.281  1.0191 9.8197  0.6370  10.321  0.9029  9.3224  0.8988  32.079  1.4072 30.483  1.4744 1.596264       2.038154  
1 1 1 1  4  39 o 63.490  0.7488 40.390  0.9508  40.562  1.3535  40.222  1.3360  63.623  1.0637 63.357  1.0544 0.2662354      1.497694  
1 1 1 1  4  40 o 31.962  1.0139 10.258  0.6480  9.9823  0.9090  10.542  0.9239  31.526  1.4417 32.399  1.4259 -0.8735962     2.027711  
1 1 1 1  4  41 o 26.924  1.1473 7.3090  0.6178  7.3314  0.8698  7.2861  0.8776  26.967  1.6126 26.881  1.6324 0.8600807E-01  2.294602  
1 1 1 1  4  42 o 22.874  1.2818 5.3037  0.5862  5.5027  0.8331  5.1087  0.8249  23.303  1.7877 22.445  1.8376 0.8581028      2.563690  
1 1 1 1  4  43 o 30.374  1.1032 9.2499  0.6629  10.025  1.0309  8.7034  0.8655  31.425  1.6402 29.322  1.4759 2.103127       2.206431  
1 1 1 1  4  44 o 20.022  1.4122 4.1370  0.5642  3.7770  0.7893  4.5131  0.8067  19.109  2.0652 20.934  1.9268 -1.824450      2.824455  
1 1 1 1  4  45 o 30.788  1.0122 9.6744  0.6217  10.523  0.8834  8.8414  0.8751  32.151  1.3738 29.425  1.4869 2.725777       2.024434  
1 1 1 1  4  46 o 15.490  1.7985 2.6467  0.5392  3.0486  0.7664  2.2529  0.7588  16.880  2.2703 14.099  2.7900 2.780194       3.596990  
1 1 1 1  4  47 o 14.066  2.0211 2.2952  0.5491  2.1161  0.7720  2.4786  0.7813  13.430  2.9541 14.701  2.7591 -1.270764      4.042186  
1 1 1 1  4  48 o 9.6529  2.3961 0.9657  0.6332  0.1797  0.8598  1.8968  0.9359  7.2422  3.1579 12.064  3.6046 -4.821304      4.792228  
1 1 1 1  4  49 o 10.681  2.9425 1.7457  0.9336  2.0431  1.1831  1.2549  1.5199  11.566  4.0873 9.7967  4.2342 1.769416       5.885089  
1 1 1 1  4  50 o 9.1697  2.5047 1.1930  0.6523  1.2582  0.9111  1.1245  0.9343  9.3527  3.5431 8.9867  3.5411 0.3659992      5.009316  
1 1 1 1  5  0  o 373.439 2.9312 1395.03 21.889  1395.03 21.889  1395.03 21.889  373.439 2.9312 373.439 2.9312 0.000000       0.000000  
1 1 1 1  5  2  o 660.385 7.3201 4368.54 96.682  4368.54 96.682  ?       ?       660.385 7.3201 ?       ?      ?              ?         
1 1 1 1  5  3  o 453.716 2.5162 2058.26 22.819  2029.64 31.632  2089.31 32.949  450.431 3.5113 457.000 3.6049 -6.568542      5.032349  
1 1 1 1  5  4  o 159.276 0.9041 253.689 2.8797  252.611 4.0478  254.794 4.0977  158.934 1.2734 159.619 1.2836 -0.6851807     1.808111  
1 1 1 1  5  5  o 580.838 3.4790 3371.45 39.888  3348.05 52.265  3404.08 61.728  578.459 4.5176 583.217 5.2920 -4.758118      6.958033  
1 1 1 1  5  6  o 350.263 2.0073 1228.69 13.657  1233.72 17.376  1220.55 22.090  351.213 2.4737 349.314 3.1619 1.898926       4.014539  
1 1 1 1  5  7  o 196.684 1.2044 384.913 4.6435  377.257 5.9710  396.628 7.3863  194.224 1.5371 199.144 1.8545 -4.920547      2.408738  
1 1 1 1  5  8  o 246.892 1.4897 610.504 7.3088  617.407 9.8276  601.961 10.933  248.458 1.9777 245.325 2.2283 3.132675       2.979338  
1 1 1 1  5  9  o 202.965 1.1471 411.999 4.6562  411.259 6.5682  412.747 6.6017  202.782 1.6195 203.148 1.6249 -0.3662415     2.294129  
1 1 1 1  5  10 o 424.535 2.4344 1804.71 20.040  1799.90 32.593  1807.63 25.410  424.038 3.8432 425.033 2.9892 -0.9952087     4.868782  
1 1 1 1  5  11 o 370.775 2.1337 1375.21 15.308  1378.31 25.059  1373.36 19.335  371.071 3.3766 370.480 2.6094 0.5914917      4.267400  
1 1 1 1  5  12 o 183.216 1.0857 334.616 3.8276  339.905 6.3708  331.628 4.7882  184.340 1.7280 182.092 1.3148 2.247879       2.171320  
1 1 1 1  5  13 f 163.616 0.9739 268.470 3.1086  264.411 4.9599  271.097 3.9894  162.592 1.5253 164.640 1.2115 -2.048615      1.947878  
1 1 1 1  5  14 o 200.420 1.1867 400.314 4.5753  406.980 7.6227  396.560 5.7204  201.715 1.8895 199.126 1.4364 2.589752       2.373446  
1 1 1 1  5  15 o 411.067 2.2899 1690.45 18.825  1696.95 26.759  1684.09 26.489  411.849 3.2486 410.286 3.2281 1.562378       4.579755  
1 1 1 1  5  16 o 569.580 3.1635 3246.44 36.036  3256.71 51.196  3236.36 50.732  570.471 4.4872 568.688 4.4604 1.783264       6.326934  
1 1 1 1  5  17 o 198.994 2.2858 395.909 9.0912  402.283 13.139  390.054 12.593  200.529 3.2760 197.460 3.1887 3.069168       4.571599  
1 1 1 1  5  18 o 355.098 2.5623 1262.92 17.872  1254.59 28.004  1268.65 23.213  354.091 3.9544 356.106 3.2593 -2.014709      5.124521  
1 1 1 1  5  19 o 368.914 2.3834 1361.69 17.586  1362.21 24.878  1361.16 24.861  368.986 3.3712 368.843 3.3702 0.1431274      4.766882  
1 1 1 1  5  20 o 197.951 1.1477 391.903 4.5437  391.992 6.4258  391.813 6.4257  197.974 1.6229 197.929 1.6232 0.4515076E-01  2.295348  
1 1 1 1  5  21 o 178.762 1.0522 319.503 3.7606  315.921 5.2413  323.305 5.3987  177.730 1.4745 179.795 1.5013 -2.064636      2.104341  
1 1 1 1  5  22 o 176.205 1.0433 310.435 3.6757  306.887 5.1256  314.191 5.2740  175.169 1.4630 177.241 1.4878 -2.071899      2.086625  
1 1 1 1  5  23 o 133.262 0.8411 177.271 2.2377  172.267 3.0583  183.037 3.2827  131.242 1.1651 135.282 1.2133 -4.039581      1.682137  
1 1 1 1  5  24 o 239.688 1.3763 574.693 6.5969  571.404 9.2573  578.087 9.4033  238.991 1.9367 240.384 1.9559 -1.392456      2.752538  
1 1 1 1  5  25 o 164.973 0.9932 272.228 3.2768  271.443 4.6181  273.023 4.6504  164.734 1.4017 165.213 1.4074 -0.4786987     1.986316  
1 1 1 1  5  26 o 99.626  0.7095 99.268  1.4136  98.893  1.9932  99.647  2.0052  99.437  1.0023 99.815  1.0044 -0.3784485     1.418950  
1 1 1 1  5  27 o 138.052 0.8692 190.585 2.3991  188.348 3.3432  192.959 3.4447  137.218 1.2182 138.887 1.2401 -1.668640      1.738352  
1 1 1 1  5  28 f 123.813 0.8094 153.239 2.0028  156.303 2.8976  150.437 2.7713  124.996 1.1591 122.630 1.1300 2.366692       1.618733  
1 1 1 1  5  29 o 87.956  0.6860 77.333  1.2062  79.019  1.7400  75.774  1.6736  88.878  0.9789 87.034  0.9614 1.843697       1.372051  
1 1 1 1  5  30 o 114.933 0.7813 132.057 1.7946  134.962 2.5977  129.403 2.4823  116.141 1.1183 113.725 1.0914 2.415619       1.562604  
1 1 1 1  5  31 o 52.656  0.6746 27.736  0.7104  28.296  1.0123  27.192  0.9972  53.181  0.9518 52.132  0.9564 1.048374       1.349283  
1 1 1 1  5  32 o 71.783  0.6743 51.550  0.9680  50.866  1.3600  52.253  1.3783  71.300  0.9537 72.265  0.9536 -0.9651108     1.348659  
1 1 1 1  5  33 o 85.793  0.7029 73.652  1.2061  73.898  1.7147  73.412  1.6968  85.934  0.9977 85.652  0.9905 0.2823715      1.405882  
1 1 1 1  5  34 o 50.889  1.2530 26.203  1.2121  26.766  1.5060  25.167  2.0426  51.693  1.4566 50.086  2.0391 1.607143       2.505955  
1 1 1 1  5  35 o 10.054  2.8178 0.5378  0.7472  0.7660  1.5000  0.4625  0.8618  11.386  4.4867 8.7210  3.4102 2.664963       5.635610  
1 1 1 1  5  36 o 56.105  0.8487 31.518  0.9523  31.085  1.3376  31.962  1.3560  55.715  1.2004 56.495  1.2001 -0.7797623     1.697387  
1 1 1 1  5  37 o 12.449  2.1767 1.6300  0.5539  2.1934  0.7841  1.0689  0.7826  14.508  2.8025 10.391  3.3313 4.116443       4.353384  
1 1 1 1  5  38 o 8.0013  2.2633 0.2882  0.5585  0.5545  0.7890  0.0207  0.7907  8.7008  3.2969 7.3017  3.1018 1.399171       4.526671  
1 1 1 1  5  39 o 11.748  2.2438 1.4361  0.5723  2.0962  0.8048  0.7610  0.8139  14.104  2.9486 9.3913  3.3828 4.713161       4.487511  
1 1 1 1  5  40 o 33.156  0.9835 11.042  0.6518  11.519  0.9252  10.572  0.9184  33.870  1.3658 32.442  1.4154 1.428371       1.966909  
1 1 1 1  5  41 o 69.504  0.7466 48.485  1.0378  48.836  1.4680  48.135  1.4675  69.756  1.0522 69.252  1.0595 0.5041656      1.493248  
1 1 1 1  5  42 f 30.702  1.0122 9.5100  0.6214  9.6721  0.8786  9.3476  0.8791  30.966  1.4186 30.437  1.4441 0.5287342      2.024321  
1 1 1 1  5  43 o 14.809  1.8611 2.3184  0.5397  2.2236  0.7648  2.4125  0.7618  14.372  2.7591 15.246  2.4984 -0.8747587     3.722215  
1 1 1 1  5  44 f 16.014  1.6862 2.6844  0.5399  2.7228  0.7605  2.6454  0.7668  16.138  2.3562 15.890  2.4127 0.2480860      3.372378  
1 1 1 1  5  45 o 12.121  2.1806 1.6687  0.5365  2.0041  0.7564  1.3293  0.7609  13.390  2.9061 10.852  3.2518 2.538342       4.361190  
1 1 1 1  5  46 o 10.319  2.2670 1.2270  0.5439  1.7099  0.7658  0.7355  0.7726  12.023  3.1479 8.6141  3.2630 3.409206       4.533918  
1 1 1 1  5  47 o 20.265  1.4363 4.3907  0.5761  3.6345  0.7979  5.2143  0.8328  18.346  2.1746 22.185  1.8769 -3.838518      2.872542  
1 1 1 1  5  48 o 14.946  2.4410 2.8566  0.7002  2.9185  0.8865  2.7538  1.1418  15.630  2.9438 14.261  3.8945 1.368834       4.881925  
1 1 1 1  5  49 o 8.0808  2.5099 0.4185  0.7871  0.7924  1.1396  0.0774  1.0884  8.7319  3.7171 7.4297  3.3738 1.302180       5.019846  
1 1 1 1  5  50 o 7.2037  2.2343 0.3058  0.6361  0.7190  0.8809  -0.1446 0.9196  7.9579  3.3215 6.4496  2.9894 1.508232       4.468637  
1 1 1 1  6  0  o 124.722 1.0228 155.589 2.5510  155.589 2.5510  155.589 2.5510  124.722 1.0228 124.722 1.0228 -0.000000      0.000000  
1 1 1 1  6  1  o 462.015 2.5616 2135.08 23.666  2119.31 33.122  2151.53 33.826  460.274 3.5981 463.757 3.6469 -3.483551      5.123116  
1 1 1 1  6  2  o 248.566 1.3899 617.862 6.9089  621.667 9.8561  614.186 9.6873  249.319 1.9766 247.814 1.9546 1.504288       2.779792  
1 1 1 1  6  3  o 754.387 11.845 0.0000  0.0000  ?       ?       5713.35 178.713 ?       ?      754.387 11.845 ?              ?         
1 1 1 1  6  4  o 366.910 2.1982 1348.36 16.022  1362.26 21.508  1331.02 24.016  369.044 2.9139 364.776 3.2919 4.268158       4.396326  
1 1 1 1  6  5  o 241.081 1.3509 581.123 6.5116  575.661 9.0849  586.894 9.3378  239.917 1.8933 242.246 1.9273 -2.329071      2.701737  
1 1 1 1  6  6  o 327.882 1.8261 1075.02 11.971  1086.24 17.177  1064.41 16.692  329.546 2.6062 326.218 2.5585 3.327240       3.652141  
1 1 1 1  6  7  o 607.943 4.1476 3686.93 47.130  3661.93 57.152  3740.05 83.322  604.878 4.7243 611.009 6.8184 -6.131714      8.295106  
1 1 1 1  6  8  o 184.842 1.1337 341.563 4.1445  340.743 5.4651  342.673 6.3582  184.582 1.4804 185.101 1.7175 -0.5184326     2.267461  
1 1 1 1  6  9  o 89.912  0.7215 80.505  1.2625  79.396  1.6043  82.310  2.0464  89.102  0.9002 90.721  1.1278 -1.619148      1.443078  
1 1 1 1  6  10 o 177.251 1.0416 315.467 3.6123  320.352 4.6685  308.180 5.7022  178.971 1.3043 175.531 1.6243 3.439682       2.083107  
1 1 1 1  6  11 o 154.638 0.9307 237.698 2.7559  244.223 4.6509  234.167 3.4211  156.260 1.4882 153.016 1.1179 3.243866       1.861302  
1 1 1 1  6  12 o 54.844  0.4671 29.941  0.4957  30.623  0.8154  29.541  0.6244  55.337  0.7367 54.351  0.5744 0.9858704      0.9341798 
1 1 1 1  6  13 o 138.963 0.8518 192.357 2.2771  195.923 3.7954  190.352 2.8462  139.964 1.3558 137.963 1.0315 2.000534       1.703616  
1 1 1 1  6  14 o 157.873 0.9942 249.417 3.1110  248.110 4.7205  250.421 4.1365  157.506 1.4985 158.240 1.3070 -0.7341766     1.988428  
1 1 1 1  6  15 o 370.880 2.1418 1374.02 15.338  1383.52 25.269  1368.47 19.300  371.877 3.3974 369.882 2.6089 1.994751       4.283552  
1 1 1 1  6  16 o 371.250 2.9314 1379.12 21.765  1381.38 30.850  1376.89 30.712  371.552 4.1515 370.948 4.1396 0.6037292      5.862710  
1 1 1 1  6  17 o 82.835  1.1748 68.337  1.9400  72.042  2.8877  65.288  2.6191  84.873  1.7012 80.797  1.6208 4.075859       2.349692  
1 1 1 1  6  18 f 348.912 2.5230 1218.10 17.252  1217.74 27.266  1218.34 22.279  348.850 3.9079 348.974 3.1921 -0.1231995     5.045960  
1 1 1 1  6  19 o 267.388 1.7489 715.118 9.3520  711.048 13.117  719.326 13.337  266.615 2.4599 268.162 2.4868 -1.546600      3.497896  
1 1 1 1  6  20 o 272.734 1.5451 744.034 8.4278  745.096 11.945  742.982 11.892  272.928 2.1883 272.541 2.1818 0.3872986      3.090141  
1 1 1 1  6  21 o 301.113 1.6998 906.951 10.236  911.771 14.582  902.268 14.371  301.901 2.4150 300.325 2.3926 1.576477       3.399545  
1 1 1 1  6  22 o 45.432  0.8847 19.717  0.7747  24.112  1.3268  17.443  0.9543  49.101  1.3511 41.763  1.1425 7.337440       1.769408  
1 1 1 1  6  23 o 147.058 0.9053 216.107 2.6604  212.004 3.6734  220.633 3.8581  145.592 1.2616 148.524 1.2988 -2.932449      1.810648  
1 1 1 1  6  24 o 159.651 0.9667 254.874 3.0858  252.299 4.3071  257.588 4.4231  158.823 1.3560 160.479 1.3781 -1.655411      1.933334  
1 1 1 1  6  25 o 170.159 1.0197 289.625 3.4702  290.061 4.9171  289.191 4.8981  170.286 1.4438 170.031 1.4403 0.2554321      2.039377  
1 1 1 1  6  26 f 165.158 0.9969 272.868 3.2928  273.303 4.6653  272.436 4.6483  165.289 1.4112 165.027 1.4083 0.2619934      1.993754  
1 1 1 1  6  27 o 128.462 0.8269 165.077 2.1245  164.938 3.0016  165.217 3.0075  128.408 1.1688 128.516 1.1701 -0.1082916     1.653820  
1 1 1 1  6  28 o 136.490 0.8664 186.359 2.3648  184.868 3.3129  187.908 3.3766  135.934 1.2186 137.047 1.2319 -1.112289      1.732783  
1 1 1 1  6  29 o 40.295  0.7279 16.243  0.5866  16.007  0.8279  16.481  0.8313  40.001  1.0348 40.589  1.0240 -0.5883369     1.455816  
1 1 1 1  6  30 o 37.221  0.7716 13.839  0.5739  14.569  0.8310  13.174  0.7935  38.158  1.0889 36.285  1.0934 1.872906       1.543141  
1 1 1 1  6  31 o 84.594  0.6859 71.557  1.1599  72.961  1.6717  70.254  1.6108  85.393  0.9788 83.795  0.9611 1.598129       1.371824  
1 1 1 1  6  32 o 85.906  0.6956 73.826  1.1949  72.702  1.6736  74.994  1.7065  85.240  0.9817 86.572  0.9856 -1.332535      1.391107  
1 1 1 1  6  33 o 116.524 0.8691 135.885 2.0033  136.254 3.0703  135.612 2.6435  116.652 1.3160 116.397 1.1355 0.2558975      1.738189  
1 1 1 1  6  34 o 102.485 1.3126 105.938 2.5775  107.557 3.2269  103.083 4.2842  103.614 1.5572 101.357 2.1134 2.256531       2.625128  
1 1 1 1  6  35 o 91.211  0.9578 82.987  1.7061  84.933  2.7397  81.754  2.1805  92.065  1.4879 90.357  1.2066 1.707939       1.915670  
1 1 1 1  6  36 o 13.529  2.3171 1.9302  0.6235  1.6444  0.8866  2.2099  0.8769  12.544  3.4348 14.514  3.1110 -1.969767      4.634172  
1 1 1 1  6  37 o 57.418  0.7486 32.991  0.8593  31.918  1.1996  34.123  1.2315  56.458  1.0624 58.377  1.0548 -1.918358      1.497110  
1 1 1 1  6  38 o 47.224  0.8045 22.338  0.7594  21.323  1.0634  23.395  1.0849  46.128  1.1527 48.320  1.1226 -2.191952      1.608999  
1 1 1 1  6  39 o 44.588  0.8270 19.934  0.7375  20.076  1.0467  19.795  1.0392  44.745  1.1696 44.431  1.1695 0.3139839      1.654015  
1 1 1 1  6  40 o 49.916  0.8553 25.174  0.8458  23.561  1.2623  26.488  1.1393  48.441  1.3030 51.390  1.1085 -2.949532      1.710668  
1 1 1 1  6  41 o 54.176  0.7713 29.459  0.8355  30.243  1.1952  28.709  1.1684  54.881  1.0889 53.471  1.0926 1.410400       1.542533  
1 1 1 1  6  42 f 17.713  1.5523 3.2095  0.5482  2.9054  0.7719  3.5189  0.7786  16.849  2.2907 18.578  2.0956 -1.728630      3.104667  
1 1 1 1  6  43 o 10.947  2.2731 1.3090  0.5303  1.2488  0.7401  1.3725  0.7603  10.713  3.2063 11.181  3.2229 -0.4676914     4.546139  
1 1 1 1  6  44 f 40.986  0.8492 17.004  0.6961  16.886  0.9845  17.122  0.9842  40.842  1.2053 41.130  1.1965 -0.2876434     1.698316  
1 1 1 1  6  45 o 6.8007  2.0166 -0.1488 0.5156  -0.9001 0.7174  0.6542  0.7416  5.1157  2.4524 8.4858  3.2020 -3.370108      4.033267  
1 1 1 1  6  46 o 10.049  2.2481 1.1535  0.5411  1.6934  0.7594  0.5965  0.7713  11.928  3.1400 8.1709  3.2181 3.757144       4.496232  
1 1 1 1  6  47 o 20.333  1.4273 4.4367  0.5803  4.3034  0.8113  4.5763  0.8303  20.015  2.0268 20.651  2.0103 -0.6364021     2.854662  
1 1 1 1  6  48 o 10.441  2.7592 1.4356  0.7815  1.1821  1.0987  1.6952  1.1119  9.7869  3.8452 11.095  3.9581 -1.307842      5.518321  
1 1 1 1  6  49 o 11.259  2.7335 1.8019  0.7306  2.1897  1.1686  1.5531  0.9361  11.985  4.0755 10.534  3.6439 1.451195       5.466983  
1 1 1 1  6  50 o 13.727  2.4516 2.7233  0.6857  3.2716  0.9694  2.1743  0.9700  15.545  3.2260 11.908  3.6926 3.637212       4.903292  
1 1 1 1  7  0  o 274.852 2.1722 755.626 11.939  755.626 11.939  755.626 11.939  274.852 2.1722 274.852 2.1722 -0.000000      0.000000  
1 1 1 1  7  1  o 76.969  0.4942 59.143  0.7595  60.953  1.1116  57.558  1.0401  78.072  0.7119 75.867  0.6855 2.205238       0.9883054 
1 1 1 1  7  2  o 281.254 1.5709 791.024 8.8351  797.361 12.634  784.960 12.360  282.355 2.2373 280.152 2.2059 2.203674       3.141883  
1 1 1 1  7  3  o 828.716 13.027 0.0000  0.0000  ?       ?       6902.37 215.914 ?       ?      828.716 13.027 ?              ?         
1 1 1 1  7  4  o 539.974 2.9940 2917.26 32.332  2905.71 45.462  2929.08 45.992  538.894 4.2181 541.055 4.2502 -2.160706      5.988028  
1 1 1 1  7  5  o 478.293 2.6538 2288.73 25.385  2295.96 36.044  2281.62 35.758  479.042 3.7620 477.544 3.7439 1.497681       5.307543  
1 1 1 1  7  6  o 230.807 1.2977 532.570 5.9876  539.588 8.6256  526.044 8.3183  232.273 1.8568 229.341 1.8135 2.932785       2.595480  
1 1 1 1  7  7  o 171.372 0.9798 293.643 3.3575  290.790 4.6876  296.649 4.8111  170.517 1.3745 172.226 1.3968 -1.708878      1.959649  
1 1 1 1  7  8  o 129.534 0.7635 167.445 1.9735  162.762 2.6881  172.921 2.9067  127.574 1.0535 131.494 1.1053 -3.920517      1.526933  
1 1 1 1  7  9  o 179.885 1.0642 323.413 3.7012  322.740 4.6686  324.551 6.0725  179.637 1.2995 180.132 1.6856 -0.4947815     2.128328  
1 1 1 1  7  10 o 64.471  0.4907 41.468  0.6113  41.187  0.7695  41.948  1.0064  64.176  0.5995 64.765  0.7769 -0.5890198     0.9813542 
1 1 1 1  7  11 o 70.045  0.5776 49.002  0.8083  47.740  1.1131  50.409  1.1756  69.092  0.8055 70.997  0.8279 -1.905151      1.155130  
1 1 1 1  7  12 o 42.586  0.5489 18.331  0.4535  18.985  0.5807  17.308  0.7259  43.571  0.6664 41.602  0.8724 1.969334       1.097820  
1 1 1 1  7  13 f 88.018  0.6279 77.131  1.0872  79.348  1.7093  75.624  1.4090  89.075  0.9595 86.960  0.8101 2.115013       1.255741  
1 1 1 1  7  14 o 570.552 3.2778 3252.81 36.080  3278.29 59.570  3238.04 45.344  572.250 5.2049 568.855 3.9855 3.394897       6.555596  
1 1 1 1  7  15 o 338.353 2.0445 1145.36 13.700  1143.77 20.878  1146.56 18.156  338.139 3.0872 338.566 2.6813 -0.4265747     4.089051  
1 1 1 1  7  16 o 235.237 2.3011 555.485 10.295  559.785 12.748  547.423 17.455  236.565 2.6944 233.909 3.7311 2.656250       4.602207  
1 1 1 1  7  17 o 490.614 3.5257 2408.90 33.885  2411.87 53.642  2406.93 43.709  490.817 5.4646 490.411 4.4564 0.4058228      7.051326  
1 1 1 1  7  18 o 75.582  0.7259 57.079  1.0382  57.283  1.7870  56.975  1.2756  75.683  1.1806 75.480  0.8450 0.2029877      1.451783  
1 1 1 1  7  19 f 419.638 2.8718 1761.98 22.716  1763.98 39.379  1760.99 27.809  419.755 4.6908 419.520 3.3143 0.2349243      5.743523  
1 1 1 1  7  20 o 257.173 1.5041 663.758 7.5572  651.087 11.995  672.099 9.7316  255.123 2.3508 259.222 1.8771 -4.099197      3.008242  
1 1 1 1  7  21 o 99.173  0.8623 97.121  1.5800  101.591 2.8753  95.187  1.8910  100.786 1.4264 97.561  0.9692 3.224876       1.724532  
1 1 1 1  7  22 o 337.140 1.8966 1137.31 12.788  1134.58 18.021  1140.08 18.150  336.733 2.6759 337.548 2.6885 -0.8146362     3.793217  
1 1 1 1  7  23 o 167.672 1.0061 281.151 3.3732  283.783 4.8233  278.630 4.7194  168.440 1.4318 166.904 1.4138 1.535889       2.012149  
1 1 1 1  7  24 o 42.291  0.7694 17.739  0.6413  18.736  1.0074  17.059  0.8315  43.282  1.1637 41.301  1.0067 1.981388       1.538732  
1 1 1 1  7  25 o 227.814 1.3160 519.210 5.9956  522.851 8.5559  515.698 8.4041  228.597 1.8714 227.030 1.8509 1.567795       2.632089  
1 1 1 1  7  26 o 170.135 1.0223 289.558 3.4783  291.101 4.9514  288.055 4.8872  170.582 1.4513 169.687 1.4401 0.8942566      2.044544  
1 1 1 1  7  27 o 138.500 0.8738 191.900 2.4203  192.152 3.4271  191.648 3.4185  138.591 1.2364 138.409 1.2349 0.1818390      1.747506  
1 1 1 1  7  28 o 80.763  0.6637 65.225  1.0719  64.279  1.4977  66.219  1.5346  80.162  0.9342 81.363  0.9431 -1.200653      1.327429  
1 1 1 1  7  29 o 124.505 0.8186 155.016 2.0374  157.497 2.9363  152.713 2.8292  125.464 1.1702 123.545 1.1450 1.918869       1.637186  
1 1 1 1  7  30 o 34.602  0.7942 11.980  0.5496  12.066  0.7831  11.896  0.7714  34.724  1.1276 34.479  1.1187 0.2445145      1.588422  
1 1 1 1  7  31 o 39.083  0.7628 15.284  0.5961  14.784  0.8385  15.795  0.8477  38.436  1.0907 39.730  1.0668 -1.293705      1.525698  
1 1 1 1  7  32 o 45.392  0.7250 20.574  0.6574  21.694  0.9560  19.570  0.9056  46.561  1.0266 44.224  1.0239 2.337101       1.449904  
1 1 1 1  7  33 o 64.381  0.8999 41.593  1.1386  42.007  1.4827  40.999  1.7776  64.779  1.1444 63.982  1.3891 0.7969360      1.799819  
1 1 1 1  7  34 o 105.572 1.3397 112.247 2.6934  113.381 3.3428  110.149 4.5476  106.380 1.5712 104.764 2.1704 1.616333       2.679412  
1 1 1 1  7  35 o 53.310  1.0457 28.478  1.1149  28.308  1.5788  28.647  1.5747  53.151  1.4852 53.469  1.4725 -0.3177109     2.091429  
1 1 1 1  7  36 o 34.764  1.0713 12.109  0.7445  11.754  1.0365  12.487  1.0702  34.239  1.5137 35.289  1.5163 -1.050564      2.142518  
1 1 1 1  7  37 o 67.894  0.7321 46.159  0.9940  45.971  1.4007  46.349  1.4110  67.755  1.0336 68.032  1.0370 -0.2777634     1.464151  
1 1 1 1  7  38 o 9.4909  2.2248 0.7409  0.5467  1.4353  0.7743  0.0505  0.7721  11.697  3.2129 7.2850  3.0784 4.411855       4.449675  
1 1 1 1  7  39 o 69.566  0.7388 48.491  1.0278  49.321  1.4673  47.690  1.4402  70.151  1.0458 68.982  1.0439 1.169243       1.477638  
1 1 1 1  7  40 o 31.538  1.0152 10.001  0.6403  9.7872  0.9024  10.217  0.9086  31.198  1.4463 31.878  1.4251 -0.6803436     2.030392  
1 1 1 1  7  41 o 15.721  1.8568 2.5896  0.5593  1.9514  0.7764  3.2782  0.8065  13.502  2.9560 17.939  2.2478 -4.437012      3.713586  
1 1 1 1  7  42 o 34.329  1.1517 11.776  0.7432  12.386  1.3092  11.485  0.9028  34.908  1.8752 33.750  1.3375 1.158222       2.303373  
1 1 1 1  7  43 o 41.590  0.8488 17.444  0.7052  16.375  0.9748  18.618  1.0214  40.252  1.2109 42.928  1.1897 -2.676212      1.697515  
1 1 1 1  7  44 o 13.638  2.0260 2.0580  0.5351  2.0328  0.7556  2.0835  0.7578  13.547  2.8757 13.730  2.8546 -0.1827555     4.051989  
1 1 1 1  7  45 o 10.490  2.2357 1.2178  0.5319  1.7147  0.7588  0.7378  0.7458  12.250  3.0944 8.7302  3.2278 3.520330       4.471470  
1 1 1 1  7  46 o 10.070  2.3386 1.2007  0.5444  1.2382  0.7659  1.1624  0.7739  10.204  3.2980 9.9361  3.3165 0.2680483      4.677155  
1 1 1 1  7  47 o 17.161  1.6741 3.2606  0.5729  3.5671  0.8187  2.9665  0.8020  18.017  2.2720 16.305  2.4594 1.712263       3.348214  
1 1 1 1  7  48 o 8.7636  2.5505 0.6434  0.7716  1.4671  1.0950  -0.1691 1.0876  10.361  3.8951 7.1657  3.2937 3.195722       5.101039  
1 1 1 1  7  49 o 9.6676  2.3114 1.0508  0.6443  -0.1075 0.9043  2.2453  0.9183  6.5997  3.0209 12.735  3.4992 -6.135827      4.622797  
1 1 1 1  7  50 o 6.5971  2.0811 -0.4825 0.6497  1.0445  0.9198  -2.0024 0.9177  8.6212  3.4717 4.5730  2.2960 4.048167       4.162281  
1 1 1 1  8  0  o 569.650 5.1560 3247.25 58.731  3247.25 58.731  3247.25 58.731  569.650 5.1560 569.650 5.1560 -0.000000      0.000000  
1 1 1 1  8  1  o 511.817 2.8401 2620.33 29.064  2595.57 40.527  2646.56 41.703  509.331 3.9784 514.304 4.0543 -4.972900      5.680251  
1 1 1 1  8  2  o 260.273 1.4586 677.512 7.5925  675.932 10.704  679.113 10.771  259.967 2.0587 260.578 2.0668 -0.6108704     2.917172  
1 1 1 1  8  3  o 416.385 2.3137 1734.45 19.268  1737.02 27.314  1731.92 27.184  416.691 3.2775 416.079 3.2667 0.6118774      4.627468  
1 1 1 1  8  4  o 459.280 2.5501 2110.46 23.423  2102.86 32.952  2118.23 33.301  458.444 3.5939 460.115 3.6188 -1.670776      5.100169  
1 1 1 1  8  5  o 119.052 0.7088 141.487 1.6845  145.629 2.4735  137.905 2.3004  120.674 1.0249 117.430 0.9795 3.243279       1.417669  
1 1 1 1  8  6  o 98.025  0.6071 96.091  1.1902  95.725  1.6769  96.463  1.6896  97.837  0.8570 98.214  0.8602 -0.3766556     1.214191  
1 1 1 1  8  7  o 325.409 1.8170 1059.33 11.825  1065.18 16.845  1053.65 16.603  326.294 2.5813 324.525 2.5580 1.769745       3.634086  
1 1 1 1  8  8  o 150.607 0.8768 226.813 2.6405  224.916 3.6927  228.797 3.7773  149.962 1.2312 151.250 1.2487 -1.287918      1.753604  
1 1 1 1  8  9  o 80.008  0.5387 64.008  0.8619  64.609  1.2293  63.427  1.2088  80.377  0.7647 79.639  0.7590 0.7383804      1.077374  
1 1 1 1  8  10 o 21.884  0.6806 4.7266  0.2957  5.3212  0.4530  4.2854  0.3903  23.067  0.9820 20.700  0.9426 2.366232       1.361224  
1 1 1 1  8  11 o 118.697 0.7507 140.001 1.7051  137.860 2.1147  143.977 2.8825  117.410 0.9006 119.984 1.2012 -2.573509      1.501311  
1 1 1 1  8  12 o 363.463 2.0943 1323.26 14.778  1328.08 18.783  1315.44 23.942  364.355 2.5776 362.571 3.3016 1.783783       4.188668  
1 1 1 1  8  13 o 183.603 1.1032 334.995 3.8744  329.938 4.8031  344.415 6.5555  181.635 1.3222 185.572 1.7663 -3.936661      2.206344  
1 1 1 1  8  14 o 130.362 0.7917 169.936 2.0640  171.062 2.9400  168.841 2.8984  130.788 1.1239 129.936 1.1153 0.8516541      1.583395  
1 1 1 1  8  15 f 415.078 3.2705 1724.17 27.148  1732.26 38.646  1716.29 38.146  416.038 4.6445 414.118 4.6057 1.919983       6.540929  
1 1 1 1  8  16 o 336.921 3.2538 1139.56 20.836  1124.92 35.389  1147.33 25.777  335.216 5.2785 338.626 3.8061 -3.410187      6.507609  
1 1 1 1  8  17 o 461.899 3.1544 2133.50 27.428  2140.60 47.701  2130.00 33.524  462.407 5.1579 461.391 3.6330 1.015717       6.308882  
1 1 1 1  8  18 o 303.323 2.0822 923.813 12.026  909.360 20.332  931.589 14.914  301.471 3.3722 305.174 2.4435 -3.703308      4.164417  
1 1 1 1  8  19 o 260.291 1.5940 678.789 8.2527  666.841 12.272  688.653 11.151  258.192 2.3766 262.389 2.1248 -4.197021      3.187920  
1 1 1 1  8  20 o 198.749 1.2042 392.359 4.5785  404.336 7.7492  385.935 5.6749  201.058 1.9271 196.440 1.4444 4.618591       2.408358  
1 1 1 1  8  21 f 343.295 2.0033 1174.69 13.212  1195.36 22.081  1163.16 16.490  345.612 3.1945 340.978 2.4181 4.633728       4.006519  
1 1 1 1  8  22 o 100.693 0.7364 101.643 1.4473  100.284 2.3071  102.525 1.8585  100.135 1.1520 101.251 0.9178 -1.115135      1.472866  
1 1 1 1  8  23 o 172.105 1.0652 296.222 3.5544  296.485 5.7881  296.064 4.5036  172.161 1.6810 172.049 1.3088 0.1117706      2.130441  
1 1 1 1  8  24 o 55.787  0.6788 30.952  0.7356  31.848  1.1997  30.413  0.9312  56.430  1.0630 55.145  0.8443 1.284866       1.357530  
1 1 1 1  8  25 o 84.428  0.7286 70.700  1.2105  74.519  1.9108  68.140  1.5645  86.315  1.1069 82.541  0.9477 3.774910       1.457154  
1 1 1 1  8  26 f 159.029 1.0465 252.930 3.2916  253.646 5.0472  252.400 4.3420  159.219 1.5850 158.839 1.3668 0.3804016      2.092913  
1 1 1 1  8  27 o 183.008 1.0899 335.148 3.9890  334.298 5.6217  336.010 5.6611  182.775 1.5379 183.242 1.5447 -0.4667511     2.179709  
1 1 1 1  8  28 o 87.980  0.6826 77.411  1.2009  78.461  1.7168  76.404  1.6804  88.564  0.9692 87.395  0.9614 1.168526       1.365162  
1 1 1 1  8  29 o 38.720  0.7517 14.998  0.5820  14.565  0.8184  15.442  0.8278  38.154  1.0725 39.286  1.0535 -1.132122      1.503403  
1 1 1 1  8  30 o 76.667  0.6692 58.748  1.0256  57.109  1.4208  60.531  1.4818  75.552  0.9403 77.782  0.9525 -2.230240      1.338467  
1 1 1 1  8  31 o 41.902  0.7379 17.565  0.6183  18.011  0.8821  17.134  0.8669  42.425  1.0396 41.380  1.0475 1.045452       1.475822  
1 1 1 1  8  32 o 40.531  0.7660 16.440  0.6209  16.379  0.8787  16.502  0.8775  40.455  1.0860 40.606  1.0805 -0.1517982     1.531953  
1 1 1 1  8  33 o 51.332  1.0262 26.390  1.0534  26.044  1.4782  26.747  1.5015  50.990  1.4495 51.675  1.4529 -0.6841812     2.052305  
1 1 1 1  8  34 o 102.924 1.0014 104.584 1.9837  111.609 3.3370  100.745 2.4669  105.538 1.5809 100.311 1.2296 5.227783       2.002826  
1 1 1 1  8  35 f 120.112 1.0763 144.948 2.5464  142.376 3.9424  146.790 3.3355  119.172 1.6541 121.052 1.3777 -1.879494      2.152677  
1 1 1 1  8  36 o 94.726  0.8229 89.728  1.5429  88.900  2.0359  90.844  2.3647  94.224  1.0804 95.228  1.2416 -1.004318      1.645848  
1 1 1 1  8  37 o 62.271  0.7403 38.808  0.9216  39.994  1.3269  37.702  1.2810  63.190  1.0499 61.353  1.0440 1.836517       1.480604  
1 1 1 1  8  38 o 32.649  0.9875 10.697  0.6448  10.840  0.9111  10.553  0.9126  32.869  1.3859 32.429  1.4071 0.4405975      1.975046  
1 1 1 1  8  39 o 53.308  0.7743 28.488  0.8255  28.585  1.1672  28.391  1.1678  53.399  1.0929 53.217  1.0972 0.1817207      1.548604  
1 1 1 1  8  40 o 19.921  1.4485 4.0270  0.5744  3.5708  0.8094  4.4900  0.8154  18.768  2.1562 21.074  1.9346 -2.305418      2.896913  
1 1 1 1  8  41 o 20.039  1.4176 4.0800  0.5680  4.0689  0.8133  4.0906  0.7935  20.008  2.0324 20.070  1.9769 -0.6204796E-01 2.835248  
1 1 1 1  8  42 o 8.0325  2.1606 0.3887  0.5150  0.8933  0.7237  -0.1291 0.7331  9.4669  3.2071 6.5980  2.8961 2.868974       4.321207  
1 1 1 1  8  43 o 16.362  1.6753 2.7997  0.5444  3.2038  0.7773  2.4105  0.7628  17.568  2.2123 15.157  2.5164 2.410970       3.350646  
1 1 1 1  8  44 o 35.805  0.9123 13.016  0.6531  12.569  0.9196  13.472  0.9276  35.177  1.3072 36.433  1.2731 -1.256096      1.824687  
1 1 1 1  8  45 o 22.042  1.3195 5.1070  0.5710  4.0182  0.8053  6.2081  0.8098  19.561  2.0585 24.523  1.6512 -4.962614      2.638919  
1 1 1 1  8  46 o 29.196  1.0607 8.8185  0.6191  9.1308  0.8900  8.5256  0.8618  29.697  1.4984 28.694  1.5018 1.003242       2.121486  
1 1 1 1  8  47 o 15.448  1.9619 2.7734  0.5859  2.7145  0.8865  2.8192  0.7807  15.007  3.0596 15.890  2.4568 -0.8829279     3.923895  
1 1 1 1  8  48 o 15.077  2.4499 3.0954  0.7403  3.5365  0.9761  2.4978  1.1360  17.148  2.8459 13.006  3.9887 4.142582       4.899898  
1 1 1 1  8  49 o 10.933  2.5665 1.7626  0.6553  1.8033  0.9388  1.7240  0.9150  11.031  3.6527 10.834  3.6063 0.1973114      5.133012  
1 1 1 1  8  50 o 6.9489  2.1998 0.2726  0.6394  0.6021  0.8949  -0.0710 0.9138  7.5083  3.2472 6.3894  2.9686 1.118946       4.399618  
1 1 1 1  9  0  o 187.824 1.5142 352.867 5.6873  352.867 5.6873  352.867 5.6873  187.824 1.5142 187.824 1.5142 -0.000000      0.000000  
1 1 1 1  9  1  o 259.166 1.4551 671.774 7.5416  674.818 10.733  668.804 10.600  259.746 2.0660 258.586 2.0496 1.159698       2.910132  
1 1 1 1  9  2  o 52.307  0.4273 27.357  0.4470  27.618  0.6372  27.104  0.6271  52.552  0.6063 52.061  0.6023 0.4906006      0.8545912 
1 1 1 1  9  3  o 133.576 0.7862 178.386 2.0997  180.409 3.0143  176.480 2.9263  134.312 1.1221 132.841 1.1014 1.470474       1.572381  
1 1 1 1  9  4  o 236.200 1.3317 558.002 6.2905  555.646 8.8461  560.412 8.9468  235.696 1.8766 236.704 1.8899 -1.008438      2.663317  
1 1 1 1  9  5  o 45.562  0.4638 20.771  0.4172  20.832  0.5483  20.688  0.6430  45.641  0.6007 45.483  0.7068 0.1577911      0.9275860 
1 1 1 1  9  6  o 239.981 1.3538 576.072 6.4976  577.401 9.2225  574.762 9.1559  240.256 1.9193 239.707 1.9098 0.5492859      2.707595  
1 1 1 1  9  7  o 111.063 0.6794 123.321 1.5086  124.815 2.1668  121.914 2.1018  111.716 0.9698 110.410 0.9518 1.305527       1.358807  
1 1 1 1  9  8  o 199.799 1.1395 399.124 4.5514  394.070 6.3244  404.553 6.5552  198.489 1.5931 201.110 1.6298 -2.621796      2.279074  
1 1 1 1  9  9  o 210.269 1.1972 442.240 5.0345  441.787 7.1087  442.696 7.1310  210.161 1.6912 210.377 1.6948 -0.2158356     2.394306  
1 1 1 1  9  10 o 103.357 0.6518 106.802 1.3470  105.595 1.8785  108.079 1.9325  102.756 0.9141 103.957 0.9295 -1.201363      1.303622  
1 1 1 1  9  11 o 100.811 0.6661 101.445 1.2968  100.913 1.6316  102.358 2.1368  100.453 0.8121 101.169 1.0561 -0.7150497     1.332198  
1 1 1 1  9  12 o 230.753 1.3483 533.991 6.0654  539.095 7.7749  526.054 9.6951  232.170 1.6744 229.336 2.1137 2.833755       2.696562  
1 1 1 1  9  13 o 178.865 1.0704 320.541 3.7248  322.515 4.7535  317.400 5.9952  179.581 1.3235 178.148 1.6826 1.433258       2.140782  
1 1 1 1  9  14 o 168.583 1.1914 286.268 3.8621  291.868 4.8620  276.694 6.3576  170.835 1.4230 166.330 1.9111 4.505005       2.382725  
1 1 1 1  9  15 o 302.077 2.9345 914.181 16.761  916.403 20.600  909.829 28.833  302.653 3.4032 301.500 4.7816 1.153564       5.869031  
1 1 1 1  9  16 o 122.995 0.9864 151.555 2.3936  149.657 3.6904  152.934 3.1449  122.328 1.5084 123.662 1.2716 -1.333824      1.972846  
1 1 1 1  9  17 o 124.429 0.8527 154.428 2.0899  157.159 3.2643  152.531 2.7205  125.358 1.3020 123.500 1.1014 1.858101       1.705364  
1 1 1 1  9  18 o 369.479 2.3934 1365.17 17.674  1387.11 25.551  1345.03 24.474  372.322 3.4313 366.637 3.3376 5.685669       4.786812  
1 1 1 1  9  19 o 128.860 0.9360 166.044 2.4120  167.454 3.4417  164.682 3.3812  129.397 1.3299 128.322 1.3175 1.075195       1.871970  
1 1 1 1  9  20 o 114.551 0.7808 131.026 1.7320  132.041 2.8341  130.421 2.1882  114.903 1.2332 114.198 0.9581 0.7047729      1.561664  
1 1 1 1  9  21 o 125.757 0.8749 157.473 2.1626  161.872 3.4091  154.511 2.7976  127.219 1.3398 124.296 1.1254 2.923492       1.749766  
1 1 1 1  9  22 f 148.092 0.9871 218.471 2.8726  224.040 4.5301  214.725 3.7150  149.661 1.5135 146.522 1.2677 3.138947       1.974259  
1 1 1 1  9  23 o 74.401  0.6748 54.690  0.9640  57.723  1.6267  53.048  1.1968  75.971  1.0706 72.831  0.8216 3.139221       1.349558  
1 1 1 1  9  24 o 185.642 1.1384 344.336 4.0860  346.440 6.7086  343.095 5.1518  186.083 1.8026 185.201 1.3909 0.8819427      2.276800  
1 1 1 1  9  25 o 61.500  0.6922 37.801  0.8407  38.006  1.2976  37.653  1.1037  61.642  1.0525 61.358  0.8994 0.2846985      1.384474  
1 1 1 1  9  26 o 50.741  0.6904 25.528  0.6783  26.635  1.1190  24.885  0.8529  51.602  1.0843 49.880  0.8549 1.721474       1.380787  
1 1 1 1  9  27 o 111.666 0.7913 124.799 1.7185  124.511 2.7739  124.978 2.1893  111.557 1.2433 111.776 0.9793 -0.2196732     1.582648  
1 1 1 1  9  28 o 44.070  0.7395 19.429  0.6351  19.432  1.0203  19.427  0.8114  44.071  1.1575 44.069  0.9206 0.2315521E-02  1.478969  
1 1 1 1  9  29 o 123.552 0.8518 152.794 2.0453  152.629 3.3086  152.896 2.6021  123.488 1.3397 123.617 1.0525 -0.1291122     1.703639  
1 1 1 1  9  30 o 53.662  0.7049 28.890  0.7406  28.432  1.1692  29.197  0.9572  53.303  1.0967 54.022  0.8859 -0.7194252     1.409844  
1 1 1 1  9  31 o 78.151  0.7105 60.952  1.0804  61.814  1.7484  60.420  1.3742  78.591  1.1123 77.711  0.8842 0.8803940      1.420914  
1 1 1 1  9  32 o 104.949 0.9454 109.664 1.8704  112.149 3.2588  108.443 2.2840  105.808 1.5400 104.090 1.0971 1.718254       1.890817  
1 1 1 1  9  33 o 66.539  0.9775 44.315  1.3004  43.391  1.8115  45.298  1.8679  65.824  1.3760 67.254  1.3887 -1.430389      1.954980  
1 1 1 1  9  34 o 67.297  0.8061 45.341  1.0849  45.541  1.5428  45.145  1.5258  67.444  1.1437 67.151  1.1361 0.2935181      1.612100  
1 1 1 1  9  35 o 55.850  0.8589 31.238  0.9593  31.336  1.3663  31.142  1.3474  55.937  1.2213 55.764  1.2081 0.1727371      1.717850  
1 1 1 1  9  36 o 43.859  0.8989 19.315  0.7829  19.658  1.0517  18.888  1.1725  44.302  1.1869 43.416  1.3503 0.8859329      1.797794  
1 1 1 1  9  37 o 53.246  0.7678 28.370  0.8171  29.506  1.1791  27.320  1.1335  54.270  1.0863 52.221  1.0853 2.049076       1.535534  
1 1 1 1  9  38 o 38.166  0.9008 14.594  0.6872  15.171  0.9921  14.062  0.9529  38.890  1.2755 37.442  1.2725 1.448338       1.801687  
1 1 1 1  9  39 o 34.887  0.9396 12.215  0.6555  12.516  0.9355  11.924  0.9187  35.311  1.3247 34.464  1.3329 0.8469849      1.879233  
1 1 1 1  9  40 o 29.995  1.0295 9.0502  0.6172  9.4983  0.8870  8.6296  0.8594  30.716  1.4438 29.275  1.4678 1.441492       2.058944  
1 1 1 1  9  41 o 47.112  0.8012 22.316  0.7549  22.019  1.0648  22.616  1.0703  46.795  1.1377 47.428  1.1284 -0.6327667     1.602383  
1 1 1 1  9  42 o 27.988  1.0577 7.9242  0.5893  9.0113  0.8515  6.9248  0.8164  29.844  1.4265 26.132  1.5621 3.712463       2.115476  
1 1 1 1  9  43 o 25.578  1.1323 6.6690  0.5789  6.9905  0.8351  6.3717  0.8031  26.172  1.5955 24.983  1.6073 1.188923       2.264694  
1 1 1 1  9  44 o 5.8886  1.9021 -0.4246 0.5087  -0.1564 0.7236  -0.6867 0.7152  6.3710  2.8288 5.4063  2.5435 0.9647250      3.804105  
1 1 1 1  9  45 o 12.850  2.1186 1.9110  0.5350  1.8540  0.7587  1.9674  0.7545  12.633  3.0359 13.067  2.9559 -0.4340391     4.237225  
1 1 1 1  9  46 o 21.927  1.3371 5.0839  0.5784  6.1833  0.8372  4.0800  0.8000  24.297  1.7228 19.556  2.0454 4.740650       2.674259  
1 1 1 1  9  47 o 12.331  2.4929 1.8025  0.6827  0.9734  0.8810  3.0486  1.0801  9.2091  3.4856 15.453  3.5650 -6.243378      4.985820  
1 1 1 1  9  48 o 9.2783  2.4299 1.1014  0.5967  1.3008  0.8993  0.9446  0.7975  9.8047  3.5535 8.7520  3.3152 1.052712       4.859807  
1 1 1 1  9  49 o 8.2791  2.6808 0.0527  0.7927  2.2232  1.7496  -0.5079 0.8892  10.671  4.5760 5.8871  2.7943 4.783867       5.361680  
1 1 1 1  10 0  o 286.189 2.2699 819.345 12.991  819.345 12.991  819.345 12.991  286.189 2.2699 286.189 2.2699 0.000000       0.000000  
1 1 1 1  10 1  o 164.796 0.9530 271.480 3.1395  275.460 4.5273  267.795 4.3573  165.959 1.3640 163.634 1.3314 2.324753       1.906081  
1 1 1 1  10 2  o 168.928 0.9748 285.401 3.2935  284.642 4.6407  286.172 4.6749  168.701 1.3754 169.154 1.3818 -0.4529266     1.949673  
1 1 1 1  10 3  o 531.735 2.9551 2829.11 31.397  2880.72 45.561  2782.43 43.328  536.338 4.2474 527.133 4.1098 9.205078       5.910229  
1 1 1 1  10 4  o 122.483 0.7374 150.029 1.8063  150.618 2.5671  149.451 2.5420  122.721 1.0459 122.244 1.0397 0.4766083      1.474775  
1 1 1 1  10 5  o 88.401  0.5776 78.018  1.0195  80.395  1.4928  75.940  1.3956  89.661  0.8325 87.141  0.8008 2.519554       1.155112  
1 1 1 1  10 6  o 294.649 1.6527 868.465 9.7376  861.401 13.613  875.867 13.935  293.423 2.3197 295.874 2.3548 -2.451385      3.305498  
1 1 1 1  10 7  o 74.957  0.5276 56.145  0.7905  57.411  1.1416  54.978  1.0956  75.768  0.7534 74.145  0.7388 1.623108       1.055177  
1 1 1 1  10 8  o 264.025 1.4876 697.245 7.8538  692.082 10.991  702.632 11.227  263.027 2.0893 265.023 2.1181 -1.995941      2.975151  
1 1 1 1  10 9  o 192.532 1.1057 370.743 4.2574  369.786 5.9985  371.715 6.0435  192.282 1.5598 192.782 1.5674 -0.5005188     2.211325  
1 1 1 1  10 10 o 104.163 0.6633 108.435 1.3810  110.440 1.9941  106.588 1.9143  105.088 0.9488 103.239 0.9271 1.848976       1.326562  
1 1 1 1  10 11 o 299.596 1.6843 896.894 10.081  880.132 13.876  915.631 14.670  296.635 2.3389 302.556 2.4244 -5.920441      3.368667  
1 1 1 1  10 12 o 270.299 1.5777 729.898 8.2377  727.479 10.373  734.029 13.554  269.700 1.9231 270.899 2.5017 -1.198883      3.155448  
1 1 1 1  10 13 o 480.021 3.2612 2310.44 29.659  2319.96 36.542  2292.06 50.771  481.533 3.7943 478.509 5.3051 3.023834       6.522332  
1 1 1 1  10 14 f 509.761 4.0092 2601.80 40.874  2603.03 57.824  2600.56 57.786  509.882 5.6704 509.640 5.6693 0.2413940      8.018324  
1 1 1 1  10 15 o 133.741 1.6544 178.885 4.4253  178.885 4.4253  ?       ?       133.741 1.6544 ?       ?      ?              ?         
1 1 1 1  10 16 o 396.497 2.5606 1572.67 20.300  1588.27 29.097  1557.87 28.336  398.410 3.6517 394.584 3.5906 3.826416       5.121271  
1 1 1 1  10 17 o 221.459 1.4738 490.065 6.5206  500.470 9.4836  480.735 8.9800  223.686 2.1199 219.233 2.0481 4.452957       2.947597  
1 1 1 1  10 18 o 141.951 1.1189 202.326 3.1608  191.915 4.6347  211.378 4.3218  138.522 1.6729 145.379 1.4864 -6.856873      2.237858  
1 1 1 1  10 19 o 152.166 0.9299 231.097 2.8242  238.561 4.1543  224.683 3.8510  154.445 1.3449 149.887 1.2846 4.558807       1.859861  
1 1 1 1  10 20 o 320.449 1.8096 1027.39 11.597  1027.93 16.417  1026.85 16.386  320.533 2.5608 320.366 2.5574 0.1670227      3.619129  
1 1 1 1  10 21 o 119.659 0.7937 142.974 1.8967  147.202 2.7733  139.258 2.5999  121.319 1.1430 118.000 1.1016 3.318459       1.587466  
1 1 1 1  10 22 o 99.323  0.7207 98.653  1.4315  99.179  2.0414  98.145  2.0079  99.583  1.0250 99.062  1.0134 0.5202789      1.441417  
1 1 1 1  10 23 o 113.612 0.7729 129.076 1.7559  130.119 2.5110  128.079 2.4563  114.060 1.1007 113.163 1.0853 0.8973007      1.545791  
1 1 1 1  10 24 o 123.287 0.8732 152.195 2.1391  150.614 3.2056  153.465 2.8720  122.707 1.3062 123.867 1.1593 -1.159691      1.746482  
1 1 1 1  10 25 o 101.516 0.7480 103.040 1.4731  103.248 2.3958  102.913 1.8679  101.595 1.1791 101.437 0.9207 0.1587372      1.495974  
1 1 1 1  10 26 o 55.308  0.6770 30.648  0.7292  30.374  1.1708  30.823  0.9320  55.103  1.0624 55.512  0.8395 -0.4089699     1.354044  
1 1 1 1  10 27 o 143.704 0.9341 206.870 2.6104  205.606 4.2101  207.659 3.3270  143.337 1.4686 144.071 1.1547 -0.7340088     1.868167  
1 1 1 1  10 28 o 209.763 1.2769 439.909 5.1771  443.310 8.5090  437.911 6.5234  210.369 2.0224 209.157 1.5595 1.212402       2.553816  
1 1 1 1  10 29 o 72.530  0.6939 52.773  0.9838  51.972  1.5605  53.301  1.2674  72.068  1.0826 72.993  0.8682 -0.9246140     1.387753  
1 1 1 1  10 30 o 29.069  0.9559 8.4783  0.5399  8.3793  0.8714  8.5400  0.6878  28.927  1.5062 29.211  1.1774 -0.2838402     1.911785  
1 1 1 1  10 31 o 115.187 0.8246 132.936 1.8498  132.170 2.9724  133.420 2.3632  114.904 1.2934 115.469 1.0233 -0.5650177     1.649275  
1 1 1 1  10 32 o 52.746  1.0022 27.841  1.0567  26.808  1.4709  28.944  1.5192  51.735  1.4215 53.757  1.4131 -2.021385      2.004355  
1 1 1 1  10 33 o 60.301  0.8254 36.400  0.9954  36.399  1.4017  36.400  1.4137  60.301  1.1623 60.301  1.1722 -0.2555847E-03 1.650737  
1 1 1 1  10 34 o 38.846  1.0710 15.170  0.7876  14.976  1.3487  15.270  0.9702  38.644  1.7450 39.049  1.2423 -0.4049187     2.142033  
1 1 1 1  10 35 o 115.614 1.0168 133.594 2.2237  135.209 3.8378  132.777 2.7284  116.094 1.6529 115.134 1.1849 0.9594498      2.033695  
1 1 1 1  10 36 o 103.175 0.8236 106.379 1.6494  107.696 2.6854  105.581 2.0900  103.666 1.2952 102.685 1.0177 0.9811249      1.647228  
1 1 1 1  10 37 o 27.700  1.1849 7.8802  0.6325  6.9972  1.0092  8.4515  0.8118  26.374  1.9132 29.026  1.3983 -2.651218      2.369736  
1 1 1 1  10 38 o 74.226  0.7818 54.813  1.1234  56.879  1.8519  53.609  1.4130  75.303  1.2297 73.149  0.9659 2.153862       1.563629  
1 1 1 1  10 39 o 35.116  0.9909 12.067  0.6773  13.780  1.1199  11.080  0.8505  37.014  1.5128 33.217  1.2802 3.796494       1.981824  
1 1 1 1  10 40 o 8.5151  2.3294 0.5131  0.5497  0.5148  0.9042  0.5122  0.6924  8.8660  3.4866 8.1642  3.0900 0.7017679      4.658849  
1 1 1 1  10 41 o 19.530  1.5144 3.9265  0.5726  3.7512  0.9225  4.0363  0.7302  19.119  2.4126 19.940  1.8311 -0.8217049     3.028745  
1 1 1 1  10 42 o 14.046  1.9875 1.9750  0.5393  2.9322  0.8883  1.4163  0.6787  16.731  2.6547 11.360  2.9585 5.371307       3.974928  
1 1 1 1  10 43 o 23.505  1.2532 5.4699  0.5749  6.6155  0.9481  4.8037  0.7230  25.348  1.8702 21.663  1.6687 3.684490       2.506470  
1 1 1 1  10 44 o 10.464  2.2282 1.2682  0.5290  0.7326  0.8551  1.6003  0.6733  8.9785  3.4234 11.949  2.8529 -2.970300      4.456305  
1 1 1 1  10 45 o 6.4636  1.9898 -0.1030 0.5213  -0.9185 0.8380  0.4120  0.6659  5.5548  2.6599 7.3724  2.9600 -1.817574      3.979566  
1 1 1 1  10 46 o 19.026  1.5346 3.8344  0.5720  4.3549  0.9254  3.5126  0.7276  19.943  2.3201 18.108  2.0091 1.834826       3.069118  
1 1 1 1  10 47 o 14.526  2.6262 2.7919  0.7825  2.0930  1.0790  3.5671  1.1364  12.332  3.9073 16.719  3.5102 -4.386763      5.252423  
1 1 1 1  10 48 o 8.3242  2.3241 0.6074  0.5986  1.3932  0.9260  0.0433  0.7845  10.089  3.6107 6.5598  2.9273 3.528767       4.648293  
1 1 1 1  10 49 o 11.012  2.5910 2.0746  0.7442  0.8083  1.7790  2.3431  0.8193  8.8321  4.1183 13.192  3.1451 -4.360059      5.181909  
1 1 1 1  11 0  f 92.706  0.8502 85.969  1.5761  85.969  1.5761  85.969  1.5761  92.706  0.8502 92.706  0.8502 0.000000       0.000000  
1 1 1 1  11 1  o 308.772 1.7316 953.652 10.690  943.368 14.903  964.554 15.343  307.060 2.4267 310.485 2.4709 -3.425720      3.463219  
1 1 1 1  11 2  o 87.706  0.5803 76.926  1.0178  76.574  1.4331  77.285  1.4459  87.504  0.8189 87.909  0.8224 -0.4052887     1.160541  
1 1 1 1  11 3  o 57.185  0.5110 32.454  0.5740  33.994  0.9103  31.437  0.7396  58.303  0.7807 56.068  0.6595 2.235287       1.021956  
1 1 1 1  11 4  o 88.012  0.5849 77.370  1.0283  79.367  1.4976  75.589  1.4145  89.085  0.8406 86.939  0.8135 2.145920       1.169765  
1 1 1 1  11 5  o 200.150 1.1457 400.541 4.5841  395.779 6.3753  405.639 6.5961  198.919 1.6025 201.381 1.6377 -2.461731      2.291303  
1 1 1 1  11 6  o 147.690 0.8723 217.996 2.5746  221.945 3.7259  214.387 3.5616  148.969 1.2506 146.411 1.2163 2.557709       1.744514  
1 1 1 1  11 7  o 169.295 0.9850 286.592 3.3343  284.063 4.6592  289.248 4.7738  168.530 1.3823 170.061 1.4035 -1.530609      1.969959  
1 1 1 1  11 8  o 343.963 1.9251 1183.62 13.243  1180.13 18.649  1187.17 18.809  343.453 2.7149 344.474 2.7301 -1.021484      3.850219  
1 1 1 1  11 9  o 255.985 1.4484 655.104 7.4111  646.549 10.283  664.351 10.691  254.248 2.0222 257.723 2.0741 -3.475235      2.896756  
1 1 1 1  11 10 o 144.394 0.8628 208.400 2.4904  205.440 3.4544  211.602 3.5935  143.328 1.2051 145.461 1.2352 -2.133377      1.725667  
1 1 1 1  11 11 o 110.060 0.7032 120.960 1.5456  118.048 2.1197  124.266 2.2586  108.648 0.9755 111.473 1.0131 -2.824661      1.406376  
1 1 1 1  11 12 o 97.109  0.8461 93.700  1.5885  91.996  1.9960  96.645  2.6235  95.913  1.0405 98.305  1.3344 -2.392403      1.692120  
1 1 1 1  11 13 o 327.264 2.5942 1071.21 16.973  1083.93 24.401  1059.29 23.624  329.143 3.7068 325.384 3.6302 3.759003       5.188318  
1 1 1 1  11 14 o 813.244 6.3914 6630.54 103.867 6746.86 150.539 6524.86 143.495 820.004 9.1792 806.483 8.8963 13.52112       12.78288  
1 1 1 1  11 15 o 294.017 2.0413 862.444 11.255  858.098 13.694  871.491 19.758  292.897 2.3376 295.136 3.3472 -2.238953      4.082692  
1 1 1 1  11 16 o 115.796 0.8772 134.102 2.0314  132.595 2.8727  135.609 2.8731  115.145 1.2474 116.447 1.2337 -1.301765      1.754408  
1 1 1 1  11 17 o 62.716  0.7160 39.333  0.8981  38.935  1.2660  39.737  1.2741  62.396  1.0145 63.035  1.0106 -0.6392555     1.431988  
1 1 1 1  11 18 o 429.774 2.4021 1848.21 20.646  1859.12 29.432  1837.64 28.969  431.021 3.4142 428.527 3.3800 2.494019       4.804286  
1 1 1 1  11 19 o 36.276  0.8121 13.010  0.5844  14.323  0.8988  12.048  0.7692  37.844  1.1875 34.708  1.1081 3.135242       1.624181  
1 1 1 1  11 20 o 194.462 1.2333 378.565 4.7598  380.741 6.3592  375.793 7.1776  195.101 1.6297 193.822 1.8516 1.279160       2.466661  
1 1 1 1  11 21 o 327.136 1.8486 1070.98 12.095  1069.55 17.080  1072.42 17.131  326.917 2.6123 327.354 2.6165 -0.4376526     3.697300  
1 1 1 1  11 22 o 73.814  0.7062 54.576  1.0363  55.293  1.3967  53.697  1.5457  74.355  0.9392 73.273  1.0548 1.081917       1.412304  
1 1 1 1  11 23 o 95.041  0.7094 90.342  1.3484  90.490  1.9119  90.195  1.9021  95.119  1.0050 94.964  1.0015 0.1550522      1.418800  
1 1 1 1  11 24 o 71.275  0.7027 50.903  0.9967  51.794  1.3508  49.838  1.4766  71.962  0.9386 70.589  1.0459 1.372879       1.405303  
1 1 1 1  11 25 o 121.998 0.8127 148.882 1.9830  148.276 2.7939  149.496 2.8150  121.748 1.1474 122.248 1.1514 -0.4996567     1.625478  
1 1 1 1  11 26 o 43.910  0.7329 19.277  0.6434  18.653  0.8984  19.934  0.9219  43.182  1.0403 44.639  1.0326 -1.457851      1.465798  
1 1 1 1  11 27 o 23.989  1.0778 5.7651  0.5165  5.4737  0.7330  6.0526  0.7280  23.385  1.5672 24.592  1.4802 -1.206642      2.155696  
1 1 1 1  11 28 o 160.340 0.9974 256.947 3.1939  250.504 4.3787  264.274 4.6689  158.199 1.3839 162.482 1.4367 -4.283936      1.994850  
1 1 1 1  11 29 o 109.891 0.7840 120.837 1.7231  120.077 2.4211  121.617 2.4528  109.541 1.1051 110.241 1.1125 -0.6996078     1.568096  
1 1 1 1  11 30 o 57.309  0.7058 32.840  0.8086  33.661  1.1646  32.076  1.1237  57.999  1.0040 56.618  0.9924 1.381218       1.411630  
1 1 1 1  11 31 o 116.784 0.8353 137.124 1.9127  133.381 2.9969  139.696 2.4844  115.422 1.2982 118.147 1.0514 -2.724937      1.670606  
1 1 1 1  11 32 o 49.004  1.0283 24.038  1.0072  25.270  1.4431  22.867  1.4063  50.229  1.4365 47.780  1.4717 2.449249       2.056586  
1 1 1 1  11 33 o 40.987  0.8924 16.743  0.7278  17.579  1.0953  16.082  0.9740  41.896  1.3072 40.077  1.2151 1.819126       1.784724  
1 1 1 1  11 34 o 12.308  2.5678 1.4754  0.6479  1.8694  1.1180  1.2762  0.7950  13.447  3.9189 11.169  3.3192 2.278030       5.135632  
1 1 1 1  11 35 o 9.1574  2.4819 0.5437  0.6629  -0.2083 1.1167  0.9529  0.8238  8.2398  3.5958 10.075  3.4218 -1.835092      4.963718  
1 1 1 1  11 36 o 75.146  0.7722 56.584  1.1306  56.504  1.8161  56.635  1.4448  75.088  1.2093 75.204  0.9606 -0.1167908     1.544393  
1 1 1 1  11 37 o 20.281  1.5554 4.2021  0.6110  3.9192  0.9776  4.3833  0.7826  19.690  2.4825 20.872  1.8748 -1.181555      3.110861  
1 1 1 1  11 38 o 35.374  1.0133 12.606  0.6962  12.396  1.1229  12.738  0.8874  35.115  1.5988 35.633  1.2452 -0.5176468     2.026503  
1 1 1 1  11 39 o 19.287  1.6527 3.9750  0.6002  3.0591  0.9564  4.5704  0.7710  17.297  2.7645 21.276  1.8119 -3.979013      3.305390  
1 1 1 1  11 40 o 8.2966  2.2768 0.4630  0.5552  0.0023  0.9042  0.7419  0.7035  7.6526  3.2858 8.9407  3.1524 -1.288084      4.553522  
1 1 1 1  11 41 o 9.9743  2.2964 1.0377  0.5355  0.6806  0.8595  1.2642  0.6846  9.1142  3.4447 10.835  3.0376 -1.720325      4.592762  
1 1 1 1  11 42 o 13.645  1.9935 1.8716  0.5282  2.7999  0.8728  1.3352  0.6635  16.292  2.6785 10.998  2.9533 5.293768       3.987076  
1 1 1 1  11 43 o 7.0709  2.1602 0.0373  0.5581  -0.6382 1.0159  0.3292  0.6678  6.8116  3.1514 7.3302  2.9556 -0.5185862     4.320464  
1 1 1 1  11 44 o 10.751  2.2455 1.3575  0.5296  0.9477  0.8546  1.6130  0.6749  9.5538  3.4639 11.947  2.8584 -2.393521      4.490996  
1 1 1 1  11 45 o 13.593  2.0853 2.1308  0.5395  2.2899  0.8697  2.0313  0.6878  13.838  3.2033 13.347  2.6707 0.4906635      4.170612  
1 1 1 1  11 46 o 18.483  1.9364 4.0284  0.6166  3.6502  1.1231  4.1915  0.7377  17.143  3.3965 19.822  1.8607 -2.678679      3.872767  
1 1 1 1  11 47 o 7.8750  2.4384 0.3177  0.7443  0.6900  1.0554  -0.0507 1.0498  8.5274  3.6011 7.2227  3.2887 1.304697       4.876862  
1 1 1 1  11 48 o 6.6839  2.1883 -0.1328 0.6442  -0.1490 1.1780  -0.1259 0.7694  7.2231  3.3615 6.1447  2.8026 1.078324       4.376547  
1 1 1 1  11 49 o 7.4612  2.4195 0.3580  0.7149  0.0373  1.6536  0.4317  0.7928  7.8352  3.7481 7.0873  3.0606 0.7479177      4.838982  
1 1 1 1  12 0  o 131.610 1.1213 173.258 2.9509  173.258 2.9509  173.258 2.9509  131.610 1.1213 131.610 1.1213 -0.000000      0.000000  
1 1 1 1  12 1  o 256.811 1.4516 659.636 7.4540  654.163 10.421  665.370 10.667  255.721 2.0375 257.901 2.0680 -2.179810      2.903102  
1 1 1 1  12 2  o 103.129 0.6568 106.356 1.3547  106.940 1.9295  105.787 1.9025  103.408 0.9330 102.849 0.9249 0.5590286      1.313694  
1 1 1 1  12 3  o 90.032  0.6007 81.060  1.0816  80.723  1.5246  81.402  1.5347  89.844  0.8485 90.220  0.8505 -0.3769379     1.201370  
1 1 1 1  12 4  o 206.523 1.1829 426.606 4.8858  426.718 6.9149  426.495 6.9043  206.550 1.6739 206.496 1.6718 0.5392456E-01  2.365749  
1 1 1 1  12 5  o 245.669 1.3924 603.680 6.8413  602.198 9.6437  605.183 9.7068  245.365 1.9652 245.972 1.9731 -0.6070862     2.784812  
1 1 1 1  12 6  o 292.415 1.6452 855.309 9.6213  852.006 13.535  858.683 13.680  291.845 2.3188 292.986 2.3345 -1.140808      3.290431  
1 1 1 1  12 7  o 179.824 1.0446 323.401 3.7570  323.203 5.3069  323.600 5.3195  179.769 1.4760 179.879 1.4786 -0.1104584     2.089273  
1 1 1 1  12 8  o 182.875 1.0623 334.348 3.8840  338.465 5.5832  330.487 5.4065  183.965 1.5175 181.785 1.4871 2.180634       2.124640  
1 1 1 1  12 9  o 68.332  0.6241 46.634  0.8521  48.085  1.2368  45.323  1.1756  69.342  0.8918 67.322  0.8732 2.020866       1.248107  
1 1 1 1  12 10 o 157.182 0.9330 247.041 2.9327  249.094 4.1895  245.068 4.1066  157.822 1.3273 156.542 1.3117 1.280289       1.866063  
1 1 1 1  12 11 o 349.589 2.2613 1221.94 15.801  1240.19 22.816  1205.12 21.904  352.093 3.2401 347.084 3.1554 5.009247       4.522700  
1 1 1 1  12 12 o 113.324 0.9306 128.335 2.0685  127.941 2.6733  128.924 3.2653  113.108 1.1818 113.540 1.4380 -0.4322052     1.861263  
1 1 1 1  12 13 o 442.311 3.4914 1958.12 30.882  1971.27 44.076  1945.43 43.282  443.768 4.9661 440.854 4.9088 2.913361       6.982784  
1 1 1 1  12 14 f 348.866 2.5253 1219.44 17.324  1227.02 22.568  1208.57 27.033  350.206 3.2221 347.526 3.8894 2.679626       5.050672  
1 1 1 1  12 15 f 141.178 0.8963 199.585 2.4589  200.420 3.1304  198.240 3.9730  141.565 1.1056 140.790 1.4110 0.7750549      1.792562  
1 1 1 1  12 16 o 417.849 2.8777 1741.12 22.492  1729.41 27.292  1765.90 39.708  415.736 3.2824 419.961 4.7275 -4.225586      5.755320  
1 1 1 1  12 17 o 171.926 1.2679 294.863 4.0937  293.387 4.9880  297.910 7.1652  171.274 1.4561 172.578 2.0759 -1.303711      2.535707  
1 1 1 1  12 18 o 252.704 1.6652 638.687 8.4136  632.610 11.742  645.100 12.062  251.470 2.3347 253.938 2.3749 -2.468658      3.330332  
1 1 1 1  12 19 o 130.419 0.9537 170.117 2.4877  170.613 3.5308  169.628 3.5056  130.608 1.3517 130.231 1.3459 0.3771820      1.907492  
1 1 1 1  12 20 o 261.062 1.4939 681.865 7.8001  681.114 11.015  682.622 11.047  260.918 2.1108 261.206 2.1146 -0.2885132     2.987839  
1 1 1 1  12 21 o 38.814  0.8358 14.915  0.6437  13.934  0.8485  16.245  0.9880  37.326  1.1366 40.302  1.2258 -2.976025      1.671632  
1 1 1 1  12 22 o 64.924  0.6599 42.113  0.8564  43.790  1.2338  40.554  1.1898  66.169  0.9323 63.678  0.9342 2.491154       1.319808  
1 1 1 1  12 23 o 126.638 0.8291 160.411 2.0999  160.598 2.9745  160.226 2.9649  126.712 1.1737 126.565 1.1713 0.1466064      1.658172  
1 1 1 1  12 24 o 209.262 1.2280 438.166 5.1389  441.067 7.3297  435.361 7.2068  209.942 1.7456 208.581 1.7276 1.360901       2.455972  
1 1 1 1  12 25 o 69.762  0.6626 48.660  0.9243  47.738  1.2899  49.632  1.3252  69.084  0.9336 70.441  0.9406 -1.356567      1.325292  
1 1 1 1  12 26 o 91.664  0.7077 84.052  1.2974  83.833  1.8319  84.273  1.8377  91.544  1.0006 91.785  1.0011 -0.2402802     1.415368  
1 1 1 1  12 27 f 105.065 0.7567 110.415 1.5898  111.682 2.2754  109.205 2.2223  105.653 1.0768 104.476 1.0635 1.177368       1.513499  
1 1 1 1  12 28 o 86.379  0.7056 74.644  1.2188  75.332  1.7383  73.978  1.7093  86.770  1.0017 85.987  0.9939 0.7830353      1.411110  
1 1 1 1  12 29 o 36.543  0.8354 13.366  0.6100  12.626  0.8572  14.126  0.8683  35.517  1.2067 37.569  1.1557 -2.051369      1.670840  
1 1 1 1  12 30 o 130.827 0.8731 171.276 2.2839  173.326 3.2732  169.332 3.1883  131.589 1.2437 130.065 1.2256 1.523224       1.746167  
1 1 1 1  12 31 o 54.931  0.9945 30.189  1.0919  29.080  1.5163  31.383  1.5738  53.884  1.4070 55.977  1.4057 -2.093002      1.988908  
1 1 1 1  12 32 o 96.858  0.9649 93.885  1.8323  94.271  2.8958  93.627  2.3661  97.011  1.4925 96.706  1.2234 0.3053589      1.929806  
1 1 1 1  12 33 o 40.906  1.0057 16.731  0.8218  15.656  1.1363  17.911  1.1900  39.530  1.4372 42.282  1.4073 -2.752327      2.011466  
1 1 1 1  12 34 f 124.736 1.0927 154.670 2.5173  159.497 4.5678  152.565 3.0167  126.059 1.8118 123.413 1.2222 2.645775       2.185458  
1 1 1 1  12 35 o 23.288  1.6130 5.4559  0.7511  5.5068  1.0762  5.4075  1.0488  23.393  2.3002 23.183  2.2619 0.2096081      3.226067  
1 1 1 1  12 36 o 82.487  0.7723 68.167  1.2740  68.282  1.8092  68.055  1.7943  82.555  1.0957 82.419  1.0885 0.1360092      1.544506  
1 1 1 1  12 37 o 32.284  1.0736 10.467  0.6922  9.7207  0.9683  11.247  0.9900  31.104  1.5566 33.464  1.4791 -2.360315      2.147268  
1 1 1 1  12 38 o 66.967  0.7762 44.970  1.0396  44.938  1.4724  45.001  1.4681  66.943  1.0998 66.990  1.0958 -0.4735565E-01 1.552487  
1 1 1 1  12 39 o 66.495  0.7773 44.383  1.0336  45.246  1.4746  43.549  1.4492  67.131  1.0983 65.860  1.1002 1.270943       1.554559  
1 1 1 1  12 40 o 31.386  1.0672 9.9490  0.6696  10.336  0.9490  9.5660  0.9448  31.998  1.4830 30.773  1.5350 1.224531       2.134357  
1 1 1 1  12 41 o 10.083  2.2185 0.9961  0.5473  0.2951  0.7758  1.6910  0.7723  7.7475  3.1620 12.418  3.1128 -4.670900      4.437087  
1 1 1 1  12 42 o 19.695  1.4512 4.0098  0.5715  4.0848  0.8162  3.9377  0.8006  19.875  2.0534 19.515  2.0512 0.3604259      2.902364  
1 1 1 1  12 43 o 33.078  1.0050 11.139  0.6617  12.659  0.9556  9.7383  0.9173  35.272  1.3546 30.883  1.4851 4.389709       2.010083  
1 1 1 1  12 44 o 7.2339  2.1464 0.1892  0.5370  0.5192  0.7620  -0.1364 0.7570  8.0137  3.1851 6.4540  2.8779 1.559678       4.292720  
1 1 1 1  12 45 o 11.250  2.1716 1.4951  0.5570  2.3253  0.7830  0.6448  0.7924  14.177  2.8619 8.3230  3.2669 5.853608       4.343156  
1 1 1 1  12 46 o 14.351  2.8474 2.9330  0.8344  2.4651  1.6114  3.1044  0.9754  12.712  4.7357 15.989  3.1628 -3.276911      5.694772  
1 1 1 1  12 47 o 16.686  2.3158 3.4783  0.7348  4.3728  1.1744  2.9028  0.9420  18.390  3.3142 14.982  3.2355 3.407447       4.631646  
1 1 1 1  12 48 f 16.899  2.2073 3.7233  0.7223  4.5358  1.0385  2.9620  1.0052  19.278  2.6934 14.521  3.4977 4.756948       4.414559  
1 1 1 1  13 0  o 294.092 2.3416 865.212 13.771  865.212 13.771  865.212 13.771  294.092 2.3416 294.092 2.3416 0.000000       0.000000  
1 1 1 1  13 1  o 333.789 1.8717 1114.60 12.495  1112.22 17.617  1117.01 17.723  333.430 2.6418 334.147 2.6520 -0.7168884     3.743304  
1 1 1 1  13 2  o 313.956 1.7638 985.999 11.075  989.684 15.749  982.395 15.576  314.536 2.5035 313.376 2.4853 1.159637       3.527598  
1 1 1 1  13 3  o 88.031  0.6046 77.493  1.0644  77.912  1.5145  77.084  1.4962  88.266  0.8579 87.796  0.8521 0.4704361      1.209195  
1 1 1 1  13 4  o 478.110 2.6618 2287.45 25.452  2282.86 35.891  2292.08 36.100  477.629 3.7572 478.591 3.7715 -0.9627075     5.323596  
1 1 1 1  13 5  o 283.746 1.6010 804.988 9.0814  815.316 13.069  795.345 12.628  285.505 2.2888 281.988 2.2391 3.516968       3.201909  
1 1 1 1  13 6  o 148.049 0.8863 219.151 2.6236  221.405 3.7569  217.006 3.6656  148.792 1.2625 147.307 1.2442 1.485626       1.772520  
1 1 1 1  13 7  f 586.993 3.2608 3448.23 38.281  3456.24 54.289  3440.31 53.986  587.671 4.6190 586.316 4.6039 1.354919       6.521548  
1 1 1 1  13 8  o 435.961 2.4312 1901.41 21.198  1897.30 29.887  1905.56 30.070  435.488 3.4315 436.434 3.4450 -0.9459229     4.862409  
1 1 1 1  13 9  o 370.255 2.2383 1371.75 16.415  1368.80 24.995  1373.99 21.767  369.894 3.3787 370.615 2.9366 -0.7205200     4.476563  
1 1 1 1  13 10 o 261.420 1.7126 683.335 8.9508  691.294 12.866  675.872 12.460  262.894 2.4471 259.947 2.3967 2.947662       3.425227  
1 1 1 1  13 11 o 106.663 1.1454 113.775 2.4435  113.775 2.4435  ?       ?       106.663 1.1454 ?       ?      ?              ?         
1 1 1 1  13 12 o 184.350 1.5297 339.122 5.6257  350.461 8.3099  329.529 7.6437  187.187 2.2197 181.513 2.1056 5.674072       3.059472  
1 1 1 1  13 13 o 267.266 2.1549 713.783 11.502  699.944 15.783  729.455 16.796  264.509 2.9835 270.023 3.1101 -5.513519      4.309768  
1 1 1 1  13 14 o 484.710 2.7033 2350.84 26.201  2369.98 37.490  2332.56 36.634  486.635 3.8519 482.784 3.7940 3.851349       5.406624  
1 1 1 1  13 15 o 135.228 1.1110 181.955 2.9194  179.027 3.6984  186.796 4.7551  133.794 1.3821 136.662 1.7397 -2.868195      2.221928  
1 1 1 1  13 16 o 205.570 1.4631 425.284 5.7523  431.731 7.1836  413.761 9.6033  207.762 1.7288 203.376 2.3610 4.385956       2.926242  
1 1 1 1  13 17 o 353.921 2.0529 1255.64 14.129  1263.33 18.019  1243.37 22.767  355.354 2.5354 352.487 3.2294 2.867310       4.105794  
1 1 1 1  13 18 o 495.678 2.8476 2466.42 27.499  2487.23 35.202  2433.85 44.049  498.448 3.5312 492.908 4.4682 5.539856       5.695110  
1 1 1 1  13 19 o 162.220 1.0735 261.966 3.4165  256.964 4.4013  269.549 5.4192  160.285 1.3730 164.155 1.6506 -3.870544      2.147004  
1 1 1 1  13 20 o 254.505 1.4598 647.982 7.4298  652.081 10.596  644.016 10.421  255.296 2.0752 253.714 2.0537 1.582291       2.919621  
1 1 1 1  13 21 o 398.369 2.2370 1589.23 17.823  1590.82 25.238  1587.64 25.172  398.568 3.1661 398.171 3.1610 0.3967896      4.473913  
1 1 1 1  13 22 o 176.285 1.1456 309.651 3.9736  304.124 5.1528  317.760 6.2414  174.359 1.4776 178.212 1.7511 -3.852615      2.291251  
1 1 1 1  13 23 o 94.995  0.7672 90.400  1.4541  83.080  2.0548  97.743  2.0580  91.136  1.1273 98.854  1.0409 -7.717773      1.534397  
1 1 1 1  13 24 o 101.058 0.7311 102.147 1.4776  101.381 2.0739  102.938 2.1058  100.673 1.0300 101.443 1.0379 -0.7698135     1.462258  
1 1 1 1  13 25 o 112.670 0.7790 126.993 1.7554  127.511 2.4926  126.483 2.4726  112.898 1.1039 112.442 1.0995 0.4559937      1.558049  
1 1 1 1  13 26 o 115.510 0.7934 133.485 1.8328  132.736 2.5787  134.250 2.6054  115.183 1.1194 115.838 1.1246 -0.6550903     1.586736  
1 1 1 1  13 27 o 106.545 0.7641 113.578 1.6282  114.256 2.3196  112.919 2.2859  106.858 1.0853 106.232 1.0759 0.6265411      1.528255  
1 1 1 1  13 28 o 69.517  0.6850 48.353  0.9523  48.241  1.3528  48.464  1.3408  69.436  0.9741 69.597  0.9633 -0.1607361     1.369967  
1 1 1 1  13 29 o 121.844 0.8324 148.557 2.0282  150.253 2.9014  146.936 2.8363  122.523 1.1840 121.164 1.1705 1.358864       1.664899  
1 1 1 1  13 30 o 77.519  0.7721 60.359  1.1868  61.938  1.5904  58.375  1.7829  78.671  1.0108 76.366  1.1673 2.305344       1.544138  
1 1 1 1  13 31 o 85.048  1.0027 72.329  1.7038  74.986  2.4783  69.947  2.3462  86.525  1.4321 83.570  1.4037 2.954994       2.005347  
1 1 1 1  13 32 o 42.114  0.8336 17.756  0.7021  17.906  0.9962  17.609  0.9897  42.290  1.1779 41.938  1.1799 0.3523254      1.667196  
1 1 1 1  13 33 o 18.004  1.9896 3.3804  0.6729  2.2839  0.9387  4.5394  0.9651  14.752  3.2681 21.255  2.2702 -6.503058      3.979259  
1 1 1 1  13 34 o 37.432  1.0998 14.030  0.8227  14.615  1.1913  13.497  1.1376  38.177  1.5602 36.688  1.5504 1.488644       2.199557  
1 1 1 1  13 35 o 58.287  0.9145 34.049  1.0657  32.776  1.4960  35.362  1.5186  57.178  1.3081 59.395  1.2784 -2.216820      1.829090  
1 1 1 1  13 36 f 49.349  0.8387 24.412  0.8278  24.427  1.1767  24.397  1.1647  49.363  1.1919 49.334  1.1804 0.2898026E-01  1.677495  
1 1 1 1  13 37 o 7.3357  2.2256 -0.0321 0.5860  -0.0839 0.8392  0.0172  0.8187  7.2721  3.1448 7.3994  3.1501 -0.1272731     4.451156  
1 1 1 1  13 38 o 58.097  0.7983 33.848  0.9272  32.533  1.2931  35.240  1.3302  56.936  1.1356 59.259  1.1223 -2.323421      1.596601  
1 1 1 1  13 39 o 35.351  0.9815 12.589  0.6938  12.351  0.9835  12.825  0.9789  35.015  1.4044 35.686  1.3715 -0.6711044     1.962963  
1 1 1 1  13 40 o 13.829  2.1129 2.0679  0.5687  1.8023  0.8059  2.3313  0.8025  12.882  3.1501 14.776  2.8169 -1.894049      4.225826  
1 1 1 1  13 41 o 7.6498  2.1948 0.2608  0.5412  -0.1125 0.7739  0.6182  0.7572  6.7555  2.9703 8.5441  3.2320 -1.788577      4.389633  
1 1 1 1  13 42 o 11.648  2.2945 1.5289  0.5548  1.5968  0.7847  1.4611  0.7846  11.900  3.2191 11.395  3.2706 0.5047989      4.589022  
1 1 1 1  13 43 o 8.8972  2.3118 0.7516  0.5471  1.0005  0.7840  0.5154  0.7639  9.6699  3.3357 8.1246  3.2017 1.545281       4.623640  
1 1 1 1  13 44 f 7.4962  2.2569 0.2547  0.5912  0.1876  0.9003  0.3055  0.7839  7.5461  3.2601 7.4463  3.1221 0.9976768E-01  4.513901  
1 1 1 1  13 45 o 7.9845  2.3062 0.5090  0.5933  0.2152  0.9032  0.7320  0.7869  7.5023  3.2536 8.4668  3.2693 -0.9644418     4.612420  
1 1 1 1  13 46 o 15.231  2.6725 3.0974  0.8126  3.3449  1.1453  2.8465  1.1532  16.011  3.6556 14.452  3.8994 1.558622       5.344984  
1 1 1 1  13 47 o 11.639  2.3126 1.8682  0.6201  2.5665  0.8265  0.9693  0.9377  14.351  2.9792 8.9258  3.5379 5.425441       4.625163  
1 1 1 1  13 48 o 7.0063  2.2275 0.1817  0.6569  -0.0469 0.9226  0.4169  0.9357  6.6003  3.0337 7.4123  3.2626 -0.8119702     4.455096  
1 1 1 1  14 0  o 643.163 5.0483 4139.40 64.929  4139.40 64.929  4139.40 64.929  643.163 5.0483 643.163 5.0483 0.000000       0.000000  
1 1 1 1  14 1  o 262.777 1.4899 690.623 7.8301  692.513 11.116  688.762 11.031  263.134 2.1123 262.420 2.1018 0.7134705      2.979805  
1 1 1 1  14 2  o 192.029 1.1144 368.643 4.2783  373.518 6.1541  364.083 5.9518  193.257 1.5922 190.801 1.5597 2.456207       2.228859  
1 1 1 1  14 3  o 152.633 0.9126 232.969 2.7856  234.153 3.9644  231.816 3.9148  153.016 1.2954 152.250 1.2856 0.7655182      1.825106  
1 1 1 1  14 4  o 258.845 1.4696 670.109 7.6081  670.939 10.777  669.286 10.742  259.005 2.0805 258.686 2.0762 0.3191223      2.939264  
1 1 1 1  14 5  o 248.262 1.4133 616.398 7.0171  619.081 9.9851  613.780 9.8634  248.796 2.0067 247.728 1.9908 1.067215       2.826655  
1 1 1 1  14 6  o 552.798 3.0740 3057.85 33.984  3069.16 48.305  3046.77 47.821  553.809 4.3612 551.787 4.3332 2.021118       6.147900  
1 1 1 1  14 7  o 60.581  0.5966 36.822  0.7188  35.453  1.0634  37.972  0.9753  59.542  0.8930 61.621  0.7914 -2.079369      1.193206  
1 1 1 1  14 8  o 196.517 1.3165 386.177 5.1733  389.303 7.3994  383.189 7.2357  197.294 1.8752 195.739 1.8483 1.555008       2.632993  
1 1 1 1  14 9  o 227.721 1.5071 518.308 6.8588  527.222 9.9288  510.171 9.4860  229.592 2.1623 225.850 2.1001 3.742142       3.014261  
1 1 1 1  14 10 o 361.927 3.3020 1313.19 20.813  1315.39 24.112  1306.78 41.227  362.600 3.3248 361.254 5.7061 1.346680       6.604067  
1 1 1 1  14 11 o 73.612  0.8481 54.193  1.2483  54.037  1.7807  54.344  1.7505  73.507  1.2113 73.716  1.1873 -0.2084351     1.696134  
1 1 1 1  14 12 o 237.680 1.7560 566.229 8.2171  558.543 12.755  571.681 10.743  236.292 2.6991 239.069 2.2469 -2.776169      3.511941  
1 1 1 1  14 13 o 278.033 1.5805 773.214 8.7885  770.736 12.377  775.733 12.481  277.584 2.2294 278.482 2.2410 -0.8980103     3.161035  
1 1 1 1  14 14 o 510.974 3.2921 2613.66 33.635  2590.97 46.965  2637.55 48.194  508.703 4.6161 513.244 4.6950 -4.541687      6.584222  
1 1 1 1  14 15 f 484.252 3.1247 2347.47 30.258  2366.80 43.262  2328.96 42.334  486.199 4.4490 482.304 4.3888 3.894440       6.249414  
1 1 1 1  14 16 o 55.220  0.8750 30.743  0.9506  32.006  1.2519  29.022  1.4608  56.572  1.1065 53.869  1.3559 2.703220       1.750067  
1 1 1 1  14 17 o 68.183  0.7775 47.576  0.9709  49.313  1.1711  43.759  1.7362  70.221  0.8339 66.146  1.3124 4.075447       1.554923  
1 1 1 1  14 18 o 195.125 1.1954 379.831 4.4934  377.081 5.6314  384.649 7.4547  194.164 1.4502 196.086 1.9009 -1.922653      2.390892  
1 1 1 1  14 19 o 307.165 1.7990 944.747 10.720  946.470 13.603  941.921 17.414  307.563 2.2114 306.768 2.8383 0.7948914      3.598098  
1 1 1 1  14 20 o 375.566 2.1130 1412.07 15.869  1402.39 22.223  1422.13 22.667  374.257 2.9690 376.876 3.0073 -2.618591      4.225946  
1 1 1 1  14 21 f 202.402 1.1918 409.724 4.8226  405.178 6.7165  414.563 6.9288  201.244 1.6687 203.559 1.7019 -2.315567      2.383529  
1 1 1 1  14 22 o 235.331 1.3630 554.080 6.4130  548.470 8.9411  560.024 9.2032  234.107 1.9096 236.556 1.9452 -2.449600      2.725920  
1 1 1 1  14 23 o 153.274 0.9515 235.028 2.9167  236.447 4.1490  233.641 4.1011  153.731 1.3494 152.817 1.3418 0.9142761      1.903036  
1 1 1 1  14 24 o 32.723  0.8308 10.697  0.5422  9.6351  0.7518  11.848  0.7827  31.033  1.2113 34.413  1.1373 -3.380445      1.661523  
1 1 1 1  14 25 o 28.421  0.9319 8.0850  0.5295  8.2143  0.7429  7.9515  0.7550  28.652  1.2964 28.189  1.3391 0.4626179      1.863830  
1 1 1 1  14 26 o 126.455 0.9006 159.784 2.2537  161.733 3.4568  158.343 2.9723  127.118 1.3597 125.792 1.1814 1.325897       1.801248  
1 1 1 1  14 27 o 62.705  0.6803 39.310  0.8527  40.327  1.2281  38.364  1.1850  63.486  0.9672 61.923  0.9568 1.563576       1.360522  
1 1 1 1  14 28 o 81.459  0.7022 66.391  1.1439  66.902  1.6289  65.894  1.6068  81.768  0.9960 81.150  0.9900 0.6185074      1.404360  
1 1 1 1  14 29 o 63.891  0.6949 40.836  0.8878  40.009  1.2449  41.692  1.2663  63.232  0.9844 64.549  0.9809 -1.316578      1.389706  
1 1 1 1  14 30 o 43.425  1.0800 18.891  0.9379  18.505  1.3219  19.283  1.3309  42.978  1.5379 43.872  1.5168 -0.8943977     2.160036  
1 1 1 1  14 31 o 63.620  0.9047 40.219  1.1227  41.891  1.8159  39.184  1.4284  64.674  1.4039 62.566  1.1415 2.108204       1.809437  
1 1 1 1  14 32 o 40.409  0.9428 16.326  0.7539  16.158  0.9939  16.554  1.1569  40.169  1.2371 40.648  1.4231 -0.4790916     1.885661  
1 1 1 1  14 33 o 22.266  1.5662 4.9773  0.6961  4.5562  0.9648  5.4344  1.0052  21.282  2.2668 23.249  2.1619 -1.967047      3.132391  
1 1 1 1  14 34 o 46.926  0.9745 21.966  0.9124  23.998  1.3432  20.225  1.2432  48.932  1.3725 44.920  1.3838 4.012291       1.948979  
1 1 1 1  14 35 o 39.127  1.0031 15.439  0.7777  16.041  1.0439  14.688  1.1658  39.998  1.3049 38.255  1.5238 1.742512       2.006167  
1 1 1 1  14 36 o 19.780  1.5820 3.9567  0.6234  4.3893  0.8874  3.5351  0.8761  20.859  2.1272 18.702  2.3423 2.156837       3.164004  
1 1 1 1  14 37 o 73.075  0.7668 53.529  1.1205  54.199  1.6031  52.888  1.5668  73.522  1.0902 72.629  1.0787 0.8925247      1.533662  
1 1 1 1  14 38 o 63.059  0.7784 39.906  0.9814  41.108  1.4016  38.750  1.3747  63.991  1.0952 62.126  1.1064 1.864853       1.556753  
1 1 1 1  14 39 o 30.769  1.0605 9.5536  0.6521  10.081  0.9315  9.0465  0.9132  31.607  1.4735 29.931  1.5255 1.675770       2.120937  
1 1 1 1  14 40 o 12.005  2.2306 1.5667  0.5649  0.9735  0.7954  2.1705  0.8025  9.8473  3.3622 14.162  2.9322 -4.314986      4.461187  
1 1 1 1  14 41 o 9.8524  2.3076 1.0166  0.5395  0.7393  0.7673  1.2879  0.7588  8.9090  3.2770 10.796  3.2498 -1.886712      4.615177  
1 1 1 1  14 42 f 14.481  2.1614 2.3060  0.6006  2.6783  0.9323  2.0418  0.7853  15.455  3.1254 13.508  2.9864 1.946755       4.322809  
1 1 1 1  14 43 o 36.818  1.0263 13.884  0.7459  14.012  1.1526  13.792  0.9785  36.890  1.5621 36.745  1.3314 0.1454315      2.052548  
1 1 1 1  14 44 o 7.6005  2.2697 0.3028  0.5896  0.2228  0.7918  0.4024  0.8834  7.2611  3.0949 7.9400  3.3208 -0.6788917     4.539396  
1 1 1 1  14 45 o 11.759  2.5879 1.8745  0.7286  2.4219  0.9413  1.0563  1.1509  13.844  3.4161 9.6738  3.8884 4.170078       5.175862  
1 1 1 1  14 46 o 5.6931  1.9692 -1.4223 0.7547  -1.7113 1.0753  -1.1417 1.0594  5.4786  2.7026 5.9077  2.8647 -0.4291158     3.938307  
1 1 1 1  14 47 o 8.0047  2.1761 0.5169  0.5659  -0.3602 0.7892  1.4452  0.8119  5.8109  2.7208 10.199  3.3970 -4.387790      4.352270  
1 1 1 1  14 48 o 7.3372  2.2950 0.4211  0.6686  0.1712  0.9349  0.6826  0.9564  6.8621  3.1189 7.8122  3.3674 -0.9500337     4.589916  
1 1 1 1  15 0  o 101.327 0.9631 102.701 1.9513  102.701 1.9513  102.701 1.9513  101.327 0.9631 101.327 0.9631 0.000000       0.000000  
1 1 1 1  15 1  f 44.635  0.5691 19.902  0.5078  19.118  0.7053  20.745  0.7317  43.724  0.8065 45.546  0.8033 -1.822018      1.138261  
1 1 1 1  15 2  o 259.114 1.4742 671.409 7.6387  666.262 10.689  676.781 10.920  258.100 2.0707 260.129 2.0990 -2.028778      2.948482  
1 1 1 1  15 3  o 157.515 0.9434 248.035 2.9707  251.255 4.2718  245.019 4.1340  158.505 1.3475 156.526 1.3205 1.979202       1.886705  
1 1 1 1  15 4  o 39.205  0.6392 15.482  0.4976  16.832  0.6852  13.976  0.7237  41.026  0.8351 37.383  0.9679 3.642761       1.278355  
1 1 1 1  15 5  o 372.777 2.2550 1390.46 16.647  1388.17 25.373  1392.18 22.057  372.498 3.4058 373.057 2.9563 -0.5586548     4.509903  
1 1 1 1  15 6  f 107.121 0.8165 114.747 1.7491  115.271 2.4936  114.239 2.4541  107.362 1.1613 106.880 1.1481 0.4818192      1.632993  
1 1 1 1  15 7  o 260.792 1.7121 680.227 8.9293  684.039 12.731  676.536 12.527  261.511 2.4341 260.073 2.4084 1.437683       3.424243  
1 1 1 1  15 8  o 264.243 1.9318 700.410 10.077  711.032 13.280  685.995 15.470  266.618 2.4905 261.868 2.9539 4.749878       3.863680  
1 1 1 1  15 9  o 170.597 1.4369 290.162 4.8862  301.834 7.2681  280.536 6.6004  173.717 2.0919 167.478 1.9705 6.239273       2.873884  
1 1 1 1  15 10 o 453.004 3.5790 2052.44 32.385  2096.80 47.201  2012.99 44.514  457.613 5.1573 448.395 4.9638 9.218140       7.158009  
1 1 1 1  15 11 o 348.188 2.1155 1212.96 14.580  1212.66 22.273  1213.19 19.286  348.138 3.1989 348.238 2.7691 -0.1000671     4.230969  
1 1 1 1  15 12 o 437.760 2.4471 1917.52 21.424  1908.48 30.097  1926.81 30.503  436.716 3.4458 438.805 3.4757 -2.089569      4.894291  
1 1 1 1  15 13 o 388.722 2.5222 1512.18 19.609  1509.08 27.660  1515.30 27.803  388.323 3.5614 389.121 3.5725 -0.7982178     5.044437  
1 1 1 1  15 14 o 259.140 1.7180 671.788 8.9042  672.694 12.607  670.886 12.578  259.314 2.4309 258.966 2.4284 0.3486328      3.436053  
1 1 1 1  15 15 o 210.868 1.3315 445.608 5.5815  452.811 7.5261  436.804 8.3204  212.769 1.7686 208.968 1.9908 3.801193       2.662976  
1 1 1 1  15 16 o 354.246 1.9974 1255.69 14.150  1246.92 19.817  1264.80 20.210  352.987 2.8071 355.506 2.8424 -2.519287      3.994858  
1 1 1 1  15 17 o 194.012 1.1866 376.124 4.4530  374.955 5.6187  378.098 7.3020  193.615 1.4510 194.410 1.8780 -0.7945404     2.373231  
1 1 1 1  15 18 o 141.141 0.9263 198.066 2.5091  195.128 3.1236  203.411 4.2129  139.678 1.1181 142.605 1.4771 -2.926224      1.852597  
1 1 1 1  15 19 o 172.166 1.0765 296.790 3.5982  297.696 4.5728  295.317 5.8305  172.518 1.3253 171.814 1.6967 0.7041779      2.153006  
1 1 1 1  15 20 o 134.559 0.9013 180.480 2.3385  178.769 2.9327  183.468 3.8749  133.691 1.0968 135.427 1.4306 -1.735992      1.802690  
1 1 1 1  15 21 o 70.016  0.6533 49.021  0.9146  48.508  1.2801  49.556  1.3073  69.642  0.9190 70.390  0.9286 -0.7481155     1.306509  
1 1 1 1  15 22 o 21.593  1.1331 4.6653  0.4893  4.7484  0.6950  4.5837  0.6889  21.784  1.5953 21.402  1.6094 0.3813038      2.266103  
1 1 1 1  15 23 o 172.798 1.1255 299.048 3.8593  300.573 5.1521  297.098 5.8253  173.309 1.4864 172.287 1.6906 1.022583       2.251097  
1 1 1 1  15 24 o 70.227  0.6677 49.299  0.9375  50.849  1.3469  47.842  1.3055  71.298  0.9446 69.157  0.9439 2.140251       1.335364  
1 1 1 1  15 25 o 71.885  0.6729 51.691  0.9674  52.368  1.3746  51.027  1.3618  72.351  0.9499 71.419  0.9534 0.9325867      1.345871  
1 1 1 1  15 26 o 44.985  0.7316 20.249  0.6582  20.139  0.9333  20.358  0.9285  44.863  1.0401 45.107  1.0292 -0.2431335     1.463263  
1 1 1 1  15 27 o 153.559 0.9682 236.075 2.9734  235.594 4.1988  236.559 4.2113  153.402 1.3686 153.716 1.3698 -0.3137054     1.936333  
1 1 1 1  15 28 o 20.461  1.2714 4.2026  0.5178  4.7255  0.7382  3.6961  0.7265  21.718  1.6994 19.204  1.8915 2.514700       2.542826  
1 1 1 1  15 29 o 93.758  0.8578 87.991  1.6082  90.611  2.2898  85.440  2.2594  95.137  1.2034 92.380  1.2229 2.756561       1.715683  
1 1 1 1  15 30 o 12.463  2.5334 1.5278  0.7108  0.7218  0.9902  2.3847  1.0210  9.8486  3.7038 15.078  3.4575 -5.229162      5.066790  
1 1 1 1  15 31 o 125.473 0.8671 157.621 2.1756  155.935 3.0460  159.377 3.1085  124.789 1.2205 126.157 1.2320 -1.367828      1.734192  
1 1 1 1  15 32 o 90.396  0.8880 81.841  1.6054  82.036  2.2644  81.644  2.2763  90.504  1.2510 90.287  1.2606 0.2174072      1.775971  
1 1 1 1  15 33 o 74.600  0.9382 55.670  1.3063  56.015  2.3109  55.508  1.5835  74.743  1.5459 74.457  1.0634 0.2866516      1.876330  
1 1 1 1  15 34 o 26.127  1.4335 6.8698  0.7479  6.3734  1.0495  7.3818  1.0659  25.164  2.0854 27.091  1.9673 -1.927309      2.866911  
1 1 1 1  15 35 o 23.841  1.3222 5.7316  0.6283  6.2593  0.8878  5.2020  0.8894  24.949  1.7792 22.732  1.9563 2.217697       2.644339  
1 1 1 1  15 36 o 74.954  0.7621 56.247  1.1417  58.197  1.6522  54.465  1.5794  76.195  1.0842 73.713  1.0713 2.481697       1.524204  
1 1 1 1  15 37 o 71.355  0.7704 51.083  1.0994  50.790  1.5489  51.380  1.5608  71.149  1.0885 71.561  1.0905 -0.4119492     1.540841  
1 1 1 1  15 38 o 47.339  0.8461 22.487  0.7994  20.516  1.1067  24.637  1.1560  45.168  1.2251 49.509  1.1674 -4.341095      1.692268  
1 1 1 1  15 39 o 33.335  1.0036 11.211  0.6689  11.661  0.9561  10.779  0.9361  33.992  1.4063 32.677  1.4323 1.315639       2.007288  
1 1 1 1  15 40 o 26.269  1.2753 7.0628  0.6613  7.0231  1.0184  7.0918  0.8696  26.157  1.9466 26.381  1.6481 -0.2244053     2.550633  
1 1 1 1  15 41 o 41.608  0.9572 17.689  0.7858  16.873  1.1977  18.306  1.0413  40.702  1.4713 42.514  1.2247 -1.811890      1.914338  
1 1 1 1  15 42 o 7.4869  2.2463 0.1077  0.5857  -0.1551 0.7694  0.4698  0.9033  6.5595  2.9141 8.4143  3.4193 -1.854831      4.492651  
1 1 1 1  15 43 o 13.733  2.2545 2.2351  0.6049  2.2313  0.8087  2.2400  0.9115  13.834  3.0068 13.633  3.3602 0.2014656      4.509028  
1 1 1 1  15 44 o 8.7101  2.3408 0.7927  0.5638  0.8323  0.8021  0.7541  0.7926  8.8350  3.3311 8.5852  3.2895 0.2498503      4.681527  
1 1 1 1  15 45 o 8.6115  2.5513 0.5380  0.7666  1.1450  1.0874  -0.0616 1.0808  9.7875  3.8300 7.4355  3.3715 2.352018       5.102575  
1 1 1 1  15 46 o 9.4410  2.2095 1.0199  0.5768  0.0510  0.8234  1.9537  0.8084  6.6860  2.9909 12.196  3.2531 -5.509877      4.419054  
1 1 1 1  15 47 o 7.8418  2.2640 0.5574  0.6277  1.2494  0.8413  -0.3117 0.9428  9.3894  3.4335 6.2943  2.9519 3.095118       4.528008  
1 1 1 1  16 0  o 423.111 3.8627 1791.20 32.681  1791.20 32.681  1791.20 32.681  423.111 3.8627 423.111 3.8627 0.000000       0.000000  
1 1 1 1  16 1  o 536.325 3.2281 2876.76 34.218  2892.18 52.650  2865.49 45.023  537.534 4.8973 535.116 4.2068 2.418701       6.456120  
1 1 1 1  16 2  o 308.757 2.0142 953.118 12.430  940.176 17.233  967.153 17.947  306.575 2.8106 310.940 2.8859 -4.364594      4.028368  
1 1 1 1  16 3  o 399.455 2.8796 1599.00 22.625  1609.57 29.492  1583.89 35.272  401.086 3.6765 397.824 4.4331 3.261841       5.759266  
1 1 1 1  16 4  o 184.928 1.4008 342.218 5.0863  342.983 6.5966  341.096 7.9875  185.186 1.7811 184.670 2.1626 0.5158386      2.801650  
1 1 1 1  16 5  o 249.451 2.0139 622.467 10.047  622.022 14.210  622.912 14.208  249.361 2.8493 249.540 2.8469 -0.1784210     4.027792  
1 1 1 1  16 6  o 111.271 0.9447 124.086 2.0739  125.469 2.7264  122.187 3.1950  112.009 1.2171 110.533 1.4453 1.476143       1.889441  
1 1 1 1  16 7  o 161.440 1.3745 260.534 4.4356  256.649 6.1541  264.733 6.3988  160.189 1.9209 162.691 1.9665 -2.502441      2.749017  
1 1 1 1  16 8  o 170.841 1.4411 291.922 4.9239  292.701 6.9904  291.155 6.9368  171.067 2.0432 170.615 2.0329 0.4523926      2.882214  
1 1 1 1  16 9  o 172.745 1.4663 296.676 5.0325  283.830 6.6839  313.489 7.6469  168.455 1.9839 177.034 2.1597 -8.579315      2.932620  
1 1 1 1  16 10 o 468.219 2.6148 2193.41 24.479  2172.58 34.140  2215.45 35.118  465.935 3.6636 470.502 3.7319 -4.567108      5.229685  
1 1 1 1  16 11 o 165.583 1.0855 273.269 3.5359  279.389 5.5524  269.093 4.5861  167.136 1.6610 164.031 1.3979 3.104767       2.171004  
1 1 1 1  16 12 o 353.591 2.3004 1251.09 16.268  1252.56 23.034  1249.62 22.978  353.799 3.2553 353.383 3.2512 0.4160767      4.600794  
1 1 1 1  16 13 o 358.696 2.3347 1287.18 16.743  1273.28 23.308  1301.99 24.065  356.699 3.2672 360.693 3.3359 -3.994354      4.669385  
1 1 1 1  16 14 o 46.757  0.7800 21.738  0.7208  22.665  1.1180  21.079  0.9429  47.605  1.1742 45.910  1.0269 1.694870       1.559915  
1 1 1 1  16 15 o 184.993 1.1050 342.293 4.0880  340.894 5.7483  343.724 5.8148  184.610 1.5569 185.375 1.5684 -0.7643738     2.209911  
1 1 1 1  16 16 o 161.149 0.9916 259.742 3.1959  258.929 4.5050  260.566 4.5344  160.895 1.4000 161.403 1.4047 -0.5078735     1.983191  
1 1 1 1  16 17 o 236.828 1.3732 561.086 6.5040  558.075 9.1365  564.179 9.2608  236.184 1.9342 237.471 1.9499 -1.287277      2.746481  
1 1 1 1  16 18 o 171.027 1.2546 286.717 3.7312  280.881 4.2962  304.633 7.5270  167.575 1.2819 174.479 2.1570 -6.904144      2.509149  
1 1 1 1  16 19 o 80.506  0.6998 64.853  1.0935  64.948  1.3885  64.696  1.7743  80.586  0.8615 80.426  1.1031 0.1598129      1.399616  
1 1 1 1  16 20 o 244.021 1.4597 595.316 6.8846  593.408 8.6779  598.556 11.309  243.521 1.7818 244.521 2.3125 -1.000092      2.919307  
1 1 1 1  16 21 o 65.664  0.8124 41.984  0.9385  40.782  1.0853  45.549  1.8688  63.855  0.8498 67.473  1.3849 -3.618095      1.624833  
1 1 1 1  16 22 o 62.014  0.6591 38.425  0.8170  39.954  1.1787  37.011  1.1335  63.201  0.9325 60.828  0.9317 2.372028       1.318160  
1 1 1 1  16 23 o 78.376  0.6751 61.448  1.0583  61.465  1.4929  61.430  1.5003  78.387  0.9523 78.365  0.9573 0.2284241E-01  1.350249  
1 1 1 1  16 24 o 93.080  0.7163 86.677  1.3334  86.553  1.8845  86.800  1.8869  93.013  1.0130 93.146  1.0129 -0.1326447     1.432547  
1 1 1 1  16 25 o 78.506  0.6842 61.664  1.0743  61.848  1.5214  61.481  1.5172  78.623  0.9675 78.390  0.9678 0.2337952      1.368441  
1 1 1 1  16 26 o 88.360  0.7138 78.100  1.2611  77.244  1.7591  79.005  1.8089  87.862  1.0010 88.857  1.0179 -0.9948883     1.427651  
1 1 1 1  16 27 o 46.272  0.7389 21.424  0.6837  21.635  0.9727  21.218  0.9613  46.497  1.0459 46.047  1.0439 0.4497070      1.477713  
1 1 1 1  16 28 o 138.783 0.9806 193.253 2.7029  196.204 3.6303  189.581 4.0488  139.987 1.2967 137.579 1.4715 2.407227       1.961265  
1 1 1 1  16 29 o 84.215  1.0029 71.026  1.6891  70.451  2.3736  71.617  2.4042  83.869  1.4151 84.560  1.4216 -0.6908722     2.005826  
1 1 1 1  16 30 o 136.415 0.9739 186.547 2.6391  184.987 3.9619  187.791 3.5383  135.889 1.4578 136.941 1.2919 -1.052063      1.947846  
1 1 1 1  16 31 o 97.482  0.8441 95.165  1.6269  95.241  2.1451  95.062  2.4963  97.538  1.0996 97.427  1.2811 0.1107864      1.688299  
1 1 1 1  16 32 o 47.065  0.9516 22.152  0.8947  20.924  1.2348  23.509  1.2983  45.694  1.3512 48.435  1.3402 -2.740887      1.903119  
1 1 1 1  16 33 o 54.386  0.9303 29.641  1.0114  29.799  1.4559  29.493  1.4060  54.524  1.3351 54.247  1.2959 0.2770309      1.860636  
1 1 1 1  16 34 o 22.628  1.6075 5.1601  0.7273  5.3095  1.0420  5.0181  1.0155  22.947  2.2704 22.308  2.2761 0.6390991      3.214904  
1 1 1 1  16 35 o 31.696  1.0623 10.093  0.6733  10.364  0.9536  9.8236  0.9507  32.122  1.4843 31.270  1.5202 0.8521023      2.124677  
1 1 1 1  16 36 o 41.331  0.9009 17.147  0.7446  16.798  1.0489  17.501  1.0572  40.906  1.2821 41.755  1.2659 -0.8486977     1.801717  
1 1 1 1  16 37 o 21.729  1.4501 4.7971  0.6219  5.8378  0.8984  3.8396  0.8617  24.022  1.8700 19.437  2.2167 4.585466       2.900143  
1 1 1 1  16 38 o 46.414  0.9207 21.606  0.8435  22.265  1.3109  21.140  1.1020  46.991  1.3948 45.837  1.2021 1.154457       1.841322  
1 1 1 1  16 39 o 39.942  0.9957 16.159  0.7882  15.920  1.1926  16.345  1.0502  39.648  1.5040 40.236  1.3051 -0.5876045     1.991324  
1 1 1 1  16 40 o 48.278  0.9128 23.883  0.8699  25.857  1.1733  21.474  1.2964  50.579  1.1598 45.977  1.4099 4.602112       1.825610  
1 1 1 1  16 41 o 18.661  1.6463 3.5796  0.6078  3.0834  0.7937  4.2831  0.9450  17.136  2.3158 20.186  2.3407 -3.049807      3.292642  
1 1 1 1  16 42 o 32.577  1.0365 10.892  0.6732  11.990  0.9605  9.8310  0.9438  34.227  1.4032 30.927  1.5259 3.299107       2.072952  
1 1 1 1  16 43 o 18.275  1.5985 3.6093  0.5830  3.3333  0.8189  3.8929  0.8302  17.520  2.3372 19.030  2.1813 -1.510859      3.196952  
1 1 1 1  16 44 o 27.660  1.3147 8.1884  0.7206  8.3932  0.9656  7.9309  1.0826  28.183  1.7131 27.137  1.9947 1.045080       2.629352  
1 1 1 1  16 45 o 8.6329  2.5853 0.7164  0.7730  0.6468  1.0842  0.7883  1.1024  8.4806  3.6183 8.7852  3.6938 -0.3046198     5.170677  
1 1 1 1  16 46 o 11.226  2.3632 1.7191  0.5809  2.0362  0.8156  1.3926  0.8275  12.376  3.2524 10.075  3.4295 2.301517       4.726491  
1 1 1 1  16 47 o 15.715  2.2947 3.3824  0.6970  3.1454  0.9981  3.6080  0.9738  14.914  3.4177 16.516  3.0630 -1.601735      4.589426  
1 1 1 1  17 0  o 287.362 3.2601 826.288 18.731  826.288 18.731  826.288 18.731  287.362 3.2601 287.362 3.2601 0.000000       0.000000  
1 1 1 1  17 1  o 165.702 1.4037 274.490 4.6496  278.487 6.7026  270.782 6.4553  166.864 2.0084 164.540 1.9616 2.323853       2.807429  
1 1 1 1  17 2  o 628.408 4.9458 3957.58 62.152  3982.75 88.716  3933.32 87.098  630.361 7.0369 626.455 6.9517 3.906494       9.891607  
1 1 1 1  17 3  o 158.882 1.2381 252.610 3.8630  253.211 5.0120  251.731 6.0631  159.117 1.5750 158.646 1.9109 0.4701691      2.476275  
1 1 1 1  17 4  o 305.161 1.9956 930.814 12.168  914.855 16.785  948.490 17.665  302.408 2.7752 307.913 2.8685 -5.504913      3.991215  
1 1 1 1  17 5  o 300.637 2.4094 903.945 14.480  916.671 20.875  892.144 20.102  302.673 3.4484 298.601 3.3660 4.072388       4.818866  
1 1 1 1  17 6  o 214.949 1.7663 461.898 7.5881  469.586 10.970  454.845 10.507  216.663 2.5316 213.237 2.4637 3.425934       3.532572  
1 1 1 1  17 7  o 397.663 2.8724 1585.25 22.467  1569.12 35.021  1596.53 29.288  395.907 4.4229 399.418 3.6663 -3.510315      5.744897  
1 1 1 1  17 8  o 410.465 2.4857 1684.84 20.169  1693.63 31.013  1678.39 26.550  411.371 3.7694 409.559 3.2413 1.811707       4.971403  
1 1 1 1  17 9  o 106.726 0.7984 114.120 1.6899  112.274 2.5505  115.564 2.2562  105.955 1.2036 107.497 1.0494 -1.542336      1.596856  
1 1 1 1  17 10 o 154.669 1.1010 239.224 3.4053  241.441 4.8641  237.092 4.7690  155.372 1.5653 153.967 1.5487 1.405304       2.201978  
1 1 1 1  17 11 o 96.073  0.9302 91.381  1.7286  88.787  2.1685  95.904  2.8629  94.222  1.1507 97.923  1.4618 -3.700890      1.860401  
1 1 1 1  17 12 o 274.009 1.8109 751.182 9.9236  749.672 13.986  752.714 14.083  273.732 2.5547 274.286 2.5671 -0.5541382     3.621704  
1 1 1 1  17 13 o 270.716 1.5492 733.191 8.3876  735.313 11.905  731.101 11.819  271.105 2.1957 270.328 2.1860 0.7770081      3.098345  
1 1 1 1  17 14 o 159.588 0.9827 254.722 3.1363  256.000 4.4619  253.473 4.4093  159.983 1.3945 159.192 1.3849 0.7912598      1.965345  
1 1 1 1  17 15 o 133.332 0.8624 177.805 2.2997  177.696 3.2478  177.913 3.2566  133.292 1.2183 133.373 1.2209 -0.8117676E-01 1.724766  
1 1 1 1  17 16 o 108.153 0.7630 116.783 1.6479  120.485 2.4122  113.542 2.2565  109.757 1.0989 106.549 1.0589 3.208717       1.526065  
1 1 1 1  17 17 o 19.733  1.3031 3.8940  0.5135  4.1996  0.7355  3.6035  0.7172  20.488  1.7949 18.978  1.8897 1.510113       2.606285  
1 1 1 1  17 18 f 58.657  0.6824 34.406  0.8005  34.040  1.1226  34.786  1.1419  58.339  0.9621 58.974  0.9681 -0.6357689     1.364877  
1 1 1 1  17 19 o 69.653  0.8202 48.683  1.1192  49.314  1.4492  47.750  1.7618  70.216  1.0320 69.089  1.2750 1.126740       1.640333  
1 1 1 1  17 20 o 57.026  0.6910 32.159  0.7576  31.235  0.9423  33.847  1.2739  55.883  0.8431 58.169  1.0950 -2.286175      1.381973  
1 1 1 1  17 21 o 107.728 0.7857 116.632 1.6546  118.707 2.1361  113.521 2.6161  108.936 0.9804 106.520 1.2280 2.415581       1.571366  
1 1 1 1  17 22 o 63.451  0.6599 40.271  0.8375  40.700  1.1888  39.848  1.1799  63.787  0.9319 63.116  0.9347 0.6709785      1.319881  
1 1 1 1  17 23 o 71.670  0.6705 51.351  0.9608  50.127  1.3364  52.660  1.3823  70.787  0.9440 72.553  0.9526 -1.766281      1.341089  
1 1 1 1  17 24 o 79.387  0.6866 63.039  1.0899  63.847  1.5604  62.270  1.5230  79.883  0.9767 78.891  0.9653 0.9920731      1.373195  
1 1 1 1  17 25 o 22.186  1.1583 4.9274  0.5137  5.0100  0.7390  4.8502  0.7147  22.365  1.6521 22.006  1.6238 0.3590069      2.316539  
1 1 1 1  17 26 o 91.905  0.7303 84.520  1.3424  83.935  1.8933  85.112  1.9037  91.585  1.0336 92.225  1.0321 -0.6403275     1.460695  
1 1 1 1  17 27 o 64.073  0.6946 41.072  0.8899  41.687  1.2704  40.479  1.2471  64.544  0.9841 63.602  0.9804 0.9419861      1.389127  
1 1 1 1  17 28 o 47.582  0.9677 22.591  0.9093  22.164  1.1899  23.190  1.4099  47.049  1.2646 48.115  1.4651 -1.066135      1.935368  
1 1 1 1  17 29 o 38.266  1.0710 14.645  0.8038  14.797  1.2705  14.543  1.0380  38.425  1.6532 38.108  1.3619 0.3173027      2.141939  
1 1 1 1  17 30 o 24.253  1.2612 5.9465  0.5983  7.5537  0.8613  4.4482  0.8316  27.453  1.5688 21.053  1.9751 6.399864       2.522317  
1 1 1 1  17 31 o 69.559  0.8630 48.390  1.1990  47.048  1.6458  49.908  1.7505  68.535  1.2007 70.583  1.2400 -2.048157      1.726051  
1 1 1 1  17 32 o 18.663  1.7556 3.5280  0.6471  3.3750  0.9845  3.6444  0.8588  18.293  2.6907 19.033  2.2559 -0.7398720     3.511293  
1 1 1 1  17 33 o 70.599  0.8848 49.965  1.2493  49.647  1.7691  50.281  1.7644  70.375  1.2569 70.824  1.2457 -0.4489899     1.769582  
1 1 1 1  17 34 o 39.489  0.9288 15.642  0.7332  14.953  1.0293  16.351  1.0446  38.605  1.3332 40.373  1.2936 -1.768147      1.857668  
1 1 1 1  17 35 o 38.377  1.0273 14.767  0.7764  14.944  1.2118  14.644  1.0111  38.557  1.5714 38.197  1.3236 0.3592911      2.054559  
1 1 1 1  17 36 o 29.523  1.2273 8.7457  0.7156  9.0987  1.1125  8.4966  0.9346  30.010  1.8535 29.036  1.6093 0.9734268      2.454675  
1 1 1 1  17 37 o 42.435  0.9047 18.120  0.7675  17.413  1.0785  18.846  1.0925  41.592  1.2966 43.278  1.2622 -1.685627      1.809457  
1 1 1 1  17 38 o 18.356  1.9824 3.1873  0.6596  1.7750  0.8143  5.8841  1.1252  12.769  3.1934 23.942  2.3498 -11.17255      3.964789  
1 1 1 1  17 39 o 52.509  0.8715 27.710  0.9047  26.821  1.1843  28.955  1.4019  51.542  1.1489 53.477  1.3108 -1.934906      1.742987  
1 1 1 1  17 40 o 9.6877  2.2720 0.9357  0.5485  1.4855  0.7789  0.3949  0.7725  11.487  3.2464 7.8880  3.1794 3.599397       4.544009  
1 1 1 1  17 41 o 32.606  1.0206 10.858  0.6655  10.907  0.9389  10.809  0.9435  32.683  1.4364 32.529  1.4502 0.1538963      2.041153  
1 1 1 1  17 42 o 28.140  1.1384 8.2219  0.6403  8.6370  0.9137  7.8215  0.8975  28.855  1.5833 27.425  1.6362 1.429548       2.276836  
1 1 1 1  17 43 o 18.788  1.6070 3.8395  0.6038  3.9127  0.8548  3.7667  0.8530  18.981  2.2517 18.596  2.2935 0.3849792      3.214087  
1 1 1 1  17 44 o 6.1495  2.0991 -1.1625 0.7748  -0.9653 1.1083  -1.3511 1.0836  6.3796  3.0558 5.9194  2.8788 0.4601498      4.198262  
1 1 1 1  17 45 o 13.601  2.3291 2.4176  0.6241  2.4990  0.9405  2.3536  0.8342  13.649  3.4434 13.553  3.1371 0.9559250E-01  4.658156  
1 1 1 1  17 46 o 20.828  1.5161 4.9478  0.6278  5.6057  0.9019  4.3293  0.8744  22.315  2.0208 19.341  2.2606 2.973902       3.032133  
1 1 1 1  18 0  o 284.672 2.2922 810.653 13.048  810.653 13.048  810.653 13.048  284.672 2.2922 284.672 2.2922 0.000000       0.000000  
1 1 1 1  18 1  f 260.540 1.6109 678.855 8.3034  677.990 10.962  680.018 12.718  260.351 2.1053 260.729 2.4389 -0.3781433     3.221891  
1 1 1 1  18 2  o 266.101 1.7559 708.180 9.3424  701.565 13.044  715.147 13.387  264.826 2.4628 267.376 2.5033 -2.549591      3.511723  
1 1 1 1  18 3  o 194.404 1.3229 377.750 5.1400  371.759 7.1137  384.295 7.4351  192.792 1.8449 196.015 1.8966 -3.222534      2.645878  
1 1 1 1  18 4  o 148.420 1.1879 219.730 3.4379  217.706 4.3875  222.949 5.5333  147.539 1.4869 149.300 1.8531 -1.760651      2.375869  
1 1 1 1  18 5  o 194.476 1.3267 377.553 5.1495  389.119 7.5731  367.607 7.0230  197.240 1.9198 191.712 1.8317 5.527740       2.653401  
1 1 1 1  18 6  o 263.049 1.8527 689.502 9.1121  699.909 16.105  684.601 11.051  264.485 3.0446 261.614 2.1121 2.870941       3.705461  
1 1 1 1  18 7  o 133.486 0.9904 177.768 2.6381  172.103 3.5899  184.418 3.8897  131.180 1.3683 135.792 1.4322 -4.611328      1.980785  
1 1 1 1  18 8  f 529.947 3.4147 2812.62 36.191  2802.73 50.921  2822.72 51.447  529.008 4.8129 530.886 4.8454 -1.877319      6.829434  
1 1 1 1  18 9  o 189.625 1.3052 359.270 4.9442  351.967 6.8038  367.441 7.1972  187.586 1.8135 191.663 1.8776 -4.077362      2.610373  
1 1 1 1  18 10 o 196.566 1.3468 386.494 5.2948  386.485 7.4857  386.504 7.4903  196.564 1.9041 196.568 1.9053 -0.4806519E-02 2.693653  
1 1 1 1  18 11 o 308.325 1.7520 949.750 10.785  928.084 14.757  974.589 15.801  304.560 2.4227 312.090 2.5315 -7.529297      3.504031  
1 1 1 1  18 12 o 211.987 1.2452 448.278 5.2639  434.083 7.1327  465.257 7.8007  208.314 1.7120 215.660 1.8086 -7.346466      2.490358  
1 1 1 1  18 13 o 359.492 2.0289 1292.19 14.571  1267.55 20.053  1319.76 21.207  355.870 2.8175 363.114 2.9202 -7.243469      4.057790  
1 1 1 1  18 14 o 197.319 1.1697 389.416 4.6153  386.410 6.4600  392.550 6.5961  196.542 1.6434 198.097 1.6649 -1.554581      2.339361  
1 1 1 1  18 15 o 259.471 1.4938 673.542 7.7506  679.723 11.091  667.641 10.836  260.633 2.1276 258.309 2.0975 2.324432       2.987659  
1 1 1 1  18 16 o 100.882 0.7414 101.778 1.4956  102.519 2.1326  101.061 2.0981  101.243 1.0532 100.520 1.0436 0.7222137      1.482710  
1 1 1 1  18 17 o 82.633  0.6930 68.295  1.1453  68.695  1.6201  67.896  1.6193  82.875  0.9774 82.392  0.9827 0.4829865      1.386003  
1 1 1 1  18 18 o 53.956  0.6893 29.092  0.7434  30.229  1.0696  28.029  1.0340  54.975  0.9728 52.937  0.9767 2.038628       1.378519  
1 1 1 1  18 19 o 76.129  0.7516 58.132  1.1292  58.974  1.4870  56.984  1.7356  76.785  0.9683 75.474  1.1498 1.310738       1.503187  
1 1 1 1  18 20 o 103.298 0.7695 107.291 1.5535  109.411 2.0058  104.112 2.4557  104.584 0.9590 102.011 1.2036 2.572723       1.538932  
1 1 1 1  18 21 o 108.009 0.7945 116.941 1.6709  117.728 2.1359  115.701 2.6826  108.484 0.9844 107.535 1.2473 0.9490204      1.588991  
1 1 1 1  18 22 o 65.313  0.6978 42.499  0.8835  41.966  1.1162  43.391  1.4458  64.771  0.8616 65.855  1.0977 -1.083900      1.395501  
1 1 1 1  18 23 o 28.225  0.9416 7.9833  0.5309  8.3221  0.7452  7.6341  0.7566  28.835  1.2922 27.616  1.3698 1.219200       1.883129  
1 1 1 1  18 24 o 76.459  0.6862 58.491  1.0493  58.740  1.4884  58.244  1.4795  76.621  0.9713 76.297  0.9696 0.3237915      1.372371  
1 1 1 1  18 25 o 95.883  0.7374 91.978  1.4139  90.782  1.9782  93.226  2.0217  95.247  1.0385 96.520  1.0473 -1.272896      1.474854  
1 1 1 1  18 26 o 29.018  0.9681 8.4299  0.5617  8.7197  0.7996  8.1476  0.7892  29.511  1.3548 28.525  1.3833 0.9853821      1.936272  
1 1 1 1  18 27 o 53.745  0.8742 29.273  0.9004  30.215  1.1326  27.654  1.4841  54.945  1.0307 52.545  1.4122 2.399960       1.748340  
1 1 1 1  18 28 o 34.038  1.2458 11.574  0.8462  12.708  1.2340  10.568  1.1626  35.608  1.7328 32.468  1.7903 3.139492       2.491553  
1 1 1 1  18 29 o 82.739  0.7840 68.490  1.2868  68.898  1.9502  68.175  1.7126  82.951  1.1755 82.527  1.0376 0.4242783      1.567944  
1 1 1 1  18 30 o 75.179  0.8062 56.474  1.1992  55.776  1.5798  57.424  1.8421  74.639  1.0583 75.719  1.2164 -1.080528      1.612314  
1 1 1 1  18 31 o 63.637  0.8764 40.445  1.1134  38.581  1.5201  42.602  1.6354  62.062  1.2247 65.213  1.2539 -3.150883      1.752734  
1 1 1 1  18 32 o 78.723  0.8268 62.161  1.2912  61.626  1.9506  62.578  1.7225  78.411  1.2439 79.035  1.0897 -0.6244965     1.653691  
1 1 1 1  18 33 o 47.961  0.9735 23.061  0.9334  24.041  1.3395  22.136  1.3014  48.951  1.3682 46.971  1.3853 1.980457       1.947062  
1 1 1 1  18 34 o 15.280  2.2064 2.4292  0.6481  2.7976  0.9883  2.1512  0.8584  16.302  3.1434 14.257  3.0970 2.044358       4.412740  
1 1 1 1  18 35 o 78.898  0.8395 62.185  1.3056  60.769  1.6992  64.225  2.0400  77.830  1.0916 79.966  1.2756 -2.135834      1.678900  
1 1 1 1  18 36 o 64.902  0.8444 42.526  1.0846  43.763  1.4455  40.934  1.6405  66.012  1.0949 63.791  1.2858 2.220501       1.688839  
1 1 1 1  18 37 o 34.280  1.0344 11.946  0.7039  13.277  0.9800  10.528  1.0116  36.290  1.3503 32.271  1.5674 4.019146       2.068778  
1 1 1 1  18 38 o 19.040  1.5595 3.7310  0.5935  3.6174  0.8230  3.8542  0.8568  18.741  2.1957 19.339  2.2152 -0.5986862     3.119033  
1 1 1 1  18 39 o 13.178  2.1697 1.9424  0.5686  2.4578  0.8094  1.4402  0.7988  15.004  2.8013 11.352  3.3139 3.652371       4.339304  
1 1 1 1  18 40 o 20.751  1.4250 4.4723  0.5912  4.4743  0.8250  4.4703  0.8476  20.767  1.9863 20.735  2.0438 0.3134346E-01  2.849988  
1 1 1 1  18 41 o 22.039  1.3647 5.0829  0.6013  5.0044  0.8371  5.1666  0.8643  21.871  1.9137 22.206  1.9461 -0.3349380     2.729351  
1 1 1 1  18 42 o 8.9369  2.3241 0.8380  0.5568  1.1231  0.7871  0.5527  0.7876  9.8056  3.3448 8.0681  3.2276 1.737526       4.648107  
1 1 1 1  18 43 o 5.9432  1.9842 -0.6431 0.6129  -0.7030 0.8162  -0.5657 0.9279  5.6402  2.6772 6.2462  2.9292 -0.6059513     3.968328  
1 1 1 1  18 44 o 18.310  2.3498 4.2608  0.8388  4.7391  1.1940  3.7949  1.1786  19.722  3.0272 16.899  3.5947 2.822859       4.699595  
1 1 1 1  18 45 o 11.816  2.4566 1.9635  0.6253  2.1315  0.8289  1.7417  0.9526  12.660  3.2558 10.972  3.6796 1.688381       4.913223  
1 1 1 1  18 46 o 14.336  2.2903 2.7788  0.6426  2.2242  0.8551  3.4987  0.9741  12.491  3.3521 16.180  3.1218 -3.688619      4.580600  
1 1 1 1  19 1  o 178.436 1.5152 318.483 5.4073  317.714 7.6262  319.260 7.6681  178.220 2.1396 178.653 2.1461 -0.4328613     3.030410  
1 1 1 1  19 2  o 366.406 2.9198 1343.18 21.383  1323.40 29.619  1364.72 30.900  363.595 4.0731 369.217 4.1846 -5.621979      5.839604  
1 1 1 1  19 3  o 288.348 2.1308 828.763 11.946  845.321 19.400  818.651 15.161  290.640 3.3375 286.056 2.6500 4.583801       4.261637  
1 1 1 1  19 4  o 357.624 2.3280 1279.68 16.648  1289.60 23.794  1270.15 23.302  358.981 3.3142 356.267 3.2703 2.714111       4.656021  
1 1 1 1  19 5  o 240.210 1.6045 577.048 7.7060  570.846 10.744  583.617 11.058  238.882 2.2489 241.538 2.2891 -2.655914      3.208982  
1 1 1 1  19 6  o 407.204 2.6408 1659.80 21.506  1665.03 30.542  1654.66 30.289  407.839 3.7443 406.569 3.7250 1.270081       5.281607  
1 1 1 1  19 7  o 413.768 2.6827 1714.00 22.201  1716.21 31.456  1711.82 31.337  414.033 3.7987 413.504 3.7892 0.5287781      5.365476  
1 1 1 1  19 8  o 244.605 1.5327 596.756 7.3749  588.771 9.5683  608.443 11.575  242.604 1.9720 246.605 2.3469 -4.001831      3.065413  
1 1 1 1  19 9  o 140.263 0.8935 196.769 2.5064  196.911 3.5475  196.628 3.5417  140.314 1.2641 140.213 1.2630 0.1010895      1.786934  
1 1 1 1  19 10 o 171.560 1.0420 294.270 3.5738  290.285 4.9682  298.542 5.1445  170.358 1.4582 172.763 1.4889 -2.404907      2.084001  
1 1 1 1  19 11 o 142.962 0.9090 204.341 2.5979  207.022 3.7352  201.829 3.6157  143.869 1.2981 142.054 1.2727 1.815353       1.817909  
1 1 1 1  19 12 o 205.009 1.2111 420.373 4.9650  423.553 7.0924  417.318 6.9527  205.768 1.7234 204.249 1.7020 1.519287       2.422184  
1 1 1 1  19 13 o 149.132 0.9386 222.415 2.7989  224.533 4.0039  220.391 3.9142  149.826 1.3362 148.438 1.3185 1.387680       1.877159  
1 1 1 1  19 14 o 151.671 0.9512 230.100 2.8854  230.864 4.1008  229.350 4.0605  151.921 1.3497 151.422 1.3408 0.4984741      1.902440  
1 1 1 1  19 15 o 49.088  0.7145 24.102  0.7014  23.859  0.9933  24.343  0.9906  48.842  1.0169 49.334  1.0040 -0.4923744     1.428986  
1 1 1 1  19 16 o 114.306 0.7907 130.682 1.8076  131.500 2.5752  129.887 2.5379  114.659 1.1230 113.954 1.1136 0.7048340      1.581498  
1 1 1 1  19 17 o 130.480 0.8601 170.292 2.2441  169.024 3.1453  171.606 3.2028  129.986 1.2099 130.975 1.2227 -0.9886780     1.720113  
1 1 1 1  19 18 o 76.590  0.6893 58.548  1.0545  61.214  1.5398  56.193  1.4470  78.228  0.9842 74.952  0.9653 3.276199       1.378559  
1 1 1 1  19 19 o 139.824 0.9048 195.537 2.5293  192.899 3.5213  198.349 3.6354  138.851 1.2680 140.797 1.2910 -1.946533      1.809579  
1 1 1 1  19 20 o 72.328  0.6926 52.327  1.0018  52.851  1.4256  51.815  1.4080  72.686  0.9807 71.970  0.9782 0.7161102      1.385126  
1 1 1 1  19 21 o 149.847 0.9741 225.810 2.8593  230.280 3.7086  219.258 4.4900  151.699 1.2224 147.996 1.5169 3.702194       1.948129  
1 1 1 1  19 22 o 37.311  0.8338 13.686  0.6029  12.992  0.7553  14.905  1.0011  36.033  1.0481 38.589  1.2971 -2.555389      1.667636  
1 1 1 1  19 23 o 55.141  0.8096 29.797  0.8166  28.912  0.9679  31.986  1.5215  53.757  0.9002 56.526  1.3458 -2.769375      1.619136  
1 1 1 1  19 24 o 58.970  0.6867 34.775  0.8096  35.879  1.1604  33.729  1.1301  59.881  0.9689 58.059  0.9733 1.822205       1.373325  
1 1 1 1  19 25 o 44.592  0.7534 19.857  0.6711  21.288  0.9731  18.558  0.9266  46.122  1.0549 43.062  1.0759 3.059551       1.506810  
1 1 1 1  19 26 f 32.257  1.1131 10.792  0.6727  11.604  0.8367  9.3099  1.1312  34.044  1.2288 30.471  1.8562 3.573008       2.226122  
1 1 1 1  19 27 o 38.724  1.1416 15.026  0.8837  15.681  1.2558  14.384  1.2437  39.561  1.5872 37.887  1.6413 1.673935       2.283233  
1 1 1 1  19 28 o 64.242  0.7782 41.426  0.9945  40.183  1.4725  42.468  1.3484  63.350  1.1622 65.135  1.0351 -1.784626      1.556327  
1 1 1 1  19 29 o 65.077  0.7388 42.380  0.9614  43.363  1.3752  41.440  1.3446  65.815  1.0447 64.338  1.0449 1.476105       1.477607  
1 1 1 1  19 30 o 61.865  0.9927 38.592  1.1996  37.233  1.8961  39.498  1.5491  60.936  1.5558 62.794  1.2334 -1.857487      1.985436  
1 1 1 1  19 31 o 51.147  1.0203 25.874  0.9622  27.179  1.7587  25.317  1.1495  52.026  1.6902 50.268  1.1434 1.757839       2.040629  
1 1 1 1  19 32 o 70.941  0.8893 50.435  1.2614  51.333  1.8135  49.593  1.7556  71.552  1.2673 70.331  1.2481 1.220932       1.778698  
1 1 1 1  19 33 o 14.738  2.2378 2.2645  0.6346  2.0383  0.8350  2.5737  0.9765  13.876  3.0894 15.599  3.2382 -1.722304      4.475514  
1 1 1 1  19 34 o 46.306  0.9201 21.604  0.8436  22.089  1.1236  20.977  1.2770  46.918  1.1974 45.693  1.3974 1.224697       1.840228  
1 1 1 1  19 35 o 39.772  0.9862 15.879  0.7776  15.615  1.0301  16.229  1.1858  39.405  1.3071 40.139  1.4771 -0.7348022     1.972358  
1 1 1 1  19 36 o 76.341  0.7824 58.569  1.1943  60.595  1.7014  56.601  1.6768  77.646  1.0956 75.036  1.1173 2.609711       1.564839  
1 1 1 1  19 37 o 44.502  0.8755 19.979  0.7786  20.813  1.0998  19.140  1.1025  45.443  1.2101 43.562  1.2655 1.881111       1.750934  
1 1 1 1  19 38 o 28.258  1.1346 8.1223  0.6400  7.4741  0.8814  8.8454  0.9309  27.060  1.6286 29.456  1.5801 -2.395502      2.269179  
1 1 1 1  19 39 o 39.696  0.9098 15.982  0.7220  15.543  1.0042  16.452  1.0389  39.133  1.2830 40.258  1.2904 -1.124310      1.819657  
1 1 1 1  19 40 o 19.600  1.6210 4.1380  0.6202  4.5880  0.8263  3.5575  0.9384  20.983  1.9690 18.218  2.5757 2.765598       3.242047  
1 1 1 1  19 41 o 17.720  1.7238 3.4752  0.5764  2.5239  0.7985  4.5106  0.8330  14.845  2.7920 20.594  2.0225 -5.749228      3.447545  
1 1 1 1  19 42 o 21.501  1.4222 4.9396  0.6097  4.4423  0.8357  5.5054  0.8914  20.315  2.0569 22.687  1.9647 -2.371254      2.844409  
1 1 1 1  19 43 o 14.810  3.1349 3.0197  0.9449  2.5808  1.1366  4.0018  1.7002  13.713  3.9368 15.908  4.8798 -2.194382      6.269841  
1 1 1 1  19 44 o 31.820  1.2515 10.946  0.7940  11.751  1.1163  10.122  1.1296  33.115  1.6855 30.526  1.8503 2.589058       2.502911  
1 1 1 1  19 45 o 7.1425  2.2067 0.2930  0.5982  0.7036  0.9081  -0.0218 0.7952  7.9761  3.3530 6.3089  2.8699 1.667139       4.413493  
1 1 1 1  20 0  o 33.973  1.2136 11.586  0.8223  11.586  0.8223  11.586  0.8223  33.973  1.2136 33.973  1.2136 0.000000       0.000000  
1 1 1 1  20 1  o 282.404 1.6135 797.099 9.1040  782.044 12.546  813.846 13.232  279.592 2.2436 285.216 2.3196 -5.624084      3.227078  
1 1 1 1  20 2  o 213.504 1.2515 455.793 5.3420  450.186 7.4348  461.777 7.6806  212.148 1.7523 214.861 1.7873 -2.712631      2.503014  
1 1 1 1  20 3  o 187.719 1.1202 352.431 4.2052  350.278 5.8996  354.654 5.9957  187.137 1.5763 188.301 1.5920 -1.165024      2.240369  
1 1 1 1  20 4  o 56.704  0.6788 32.150  0.7697  31.851  1.0768  32.463  1.1007  56.435  0.9540 56.974  0.9660 -0.5393219     1.357674  
1 1 1 1  20 5  o 273.816 1.5679 750.120 8.5866  750.232 12.149  750.008 12.138  273.836 2.2182 273.796 2.2166 0.4074097E-01  3.135887  
1 1 1 1  20 6  o 175.370 1.0605 307.614 3.7194  308.561 5.2818  306.683 5.2386  175.638 1.5036 175.103 1.4959 0.5351105      2.120962  
1 1 1 1  20 7  o 201.315 1.1907 405.265 4.7922  400.591 6.6729  410.242 6.8865  200.117 1.6673 202.512 1.7003 -2.395065      2.381309  
1 1 1 1  20 8  o 203.124 1.2007 412.701 4.8773  410.751 6.8543  414.702 6.9417  202.638 1.6913 203.610 1.7047 -0.9715576     2.401305  
1 1 1 1  20 9  o 171.243 1.0433 293.284 3.5727  295.303 5.0958  291.333 5.0105  171.822 1.4829 170.664 1.4679 1.158524       2.086548  
1 1 1 1  20 10 o 304.681 1.7352 928.865 10.572  935.900 15.101  922.102 14.806  305.811 2.4691 303.551 2.4388 2.260010       3.470454  
1 1 1 1  20 11 o 78.942  0.6931 62.316  1.0941  61.809  1.5293  62.847  1.5658  78.614  0.9727 79.271  0.9876 -0.6569214     1.386200  
1 1 1 1  20 12 o 197.098 1.1739 388.452 4.6254  394.409 6.6644  382.916 6.4249  198.554 1.6782 195.642 1.6420 2.912491       2.347894  
1 1 1 1  20 13 o 160.316 0.9930 257.053 3.1833  259.465 4.5519  254.744 4.4534  161.052 1.4132 159.581 1.3953 1.471054       1.985962  
1 1 1 1  20 14 o 170.130 1.0413 289.492 3.5423  286.543 4.9454  292.600 5.0764  169.240 1.4611 171.019 1.4842 -1.778519      2.082654  
1 1 1 1  20 15 o 215.899 1.2716 466.439 5.4902  463.940 7.7096  469.011 7.8201  215.313 1.7903 216.485 1.8062 -1.172134      2.543119  
1 1 1 1  20 16 o 104.604 0.8258 109.676 1.7134  111.215 2.2904  107.720 2.5822  105.441 1.0861 103.767 1.2442 1.675049       1.651559  
1 1 1 1  20 17 o 28.472  1.0423 8.0512  0.5890  8.5870  0.9004  7.6505  0.7788  29.293  1.5369 27.651  1.4082 1.641821       2.084513  
1 1 1 1  20 18 o 116.471 0.8113 135.707 1.8898  134.852 2.6551  136.586 2.6905  116.099 1.1435 116.843 1.1513 -0.7439880     1.622672  
1 1 1 1  20 19 f 43.227  0.7656 18.692  0.6618  18.405  0.9314  18.985  0.9405  42.891  1.0858 43.562  1.0795 -0.6710320     1.531105  
1 1 1 1  20 20 o 172.759 1.0658 298.770 3.6822  297.393 5.1744  300.182 5.2409  172.357 1.5011 173.161 1.5133 -0.8046722     2.131518  
1 1 1 1  20 21 o 79.406  0.7596 63.167  1.1977  63.721  1.6046  62.470  1.7998  79.803  1.0054 79.009  1.1390 0.7934113      1.519213  
1 1 1 1  20 22 o 20.412  1.3402 4.2500  0.5250  4.4637  0.6651  3.8969  0.8550  21.112  1.5751 19.713  2.1687 1.399073       2.680318  
1 1 1 1  20 23 o 47.744  0.7919 22.959  0.7497  24.156  1.0130  21.509  1.1146  49.132  1.0309 46.356  1.2023 2.776340       1.583741  
1 1 1 1  20 24 o 69.060  0.8502 46.940  1.0447  46.020  1.2185  49.493  2.0299  67.819  0.8983 70.300  1.4437 -2.481125      1.700396  
1 1 1 1  20 25 o 63.568  0.7654 40.447  0.9592  40.448  1.2551  40.446  1.4874  63.574  0.9871 63.563  1.1700 0.1177597E-01  1.530829  
1 1 1 1  20 26 o 41.052  1.1262 16.864  0.9241  16.259  1.2804  17.522  1.3349  40.284  1.5892 41.819  1.5961 -1.534981      2.252359  
1 1 1 1  20 27 o 97.068  0.9336 93.906  1.7055  95.760  2.9793  93.002  2.0800  97.751  1.5239 96.385  1.0790 1.365768       1.867232  
1 1 1 1  20 28 o 62.094  0.8022 38.748  0.9857  37.565  1.4946  39.659  1.3112  61.246  1.2202 62.942  1.0416 -1.696583      1.604334  
1 1 1 1  20 29 o 25.734  1.5904 6.6399  0.8060  6.7779  1.2602  6.5444  1.0486  25.947  2.4284 25.521  2.0544 0.4266243      3.180810  
1 1 1 1  20 30 o 76.370  0.9853 58.328  1.4701  57.767  1.8827  59.204  2.3530  75.922  1.2399 76.818  1.5316 -0.8952789     1.970529  
1 1 1 1  20 31 o 51.629  0.9355 26.724  0.9658  27.258  1.3792  26.211  1.3529  52.135  1.3227 51.124  1.3231 1.011673       1.870911  
1 1 1 1  20 32 o 21.936  1.6612 4.8799  0.7262  4.4562  1.0349  5.2909  1.0193  20.983  2.4659 22.889  2.2265 -1.906168      3.322374  
1 1 1 1  20 33 o 43.302  0.9425 18.573  0.8064  17.309  1.0481  20.406  1.2623  41.530  1.2618 45.074  1.4003 -3.543659      1.884965  
1 1 1 1  20 34 o 16.049  1.9883 2.8175  0.5964  4.2385  0.8495  1.4363  0.8375  20.450  2.0771 11.648  3.3910 8.801913       3.976564  
1 1 1 1  20 35 o 63.179  0.7934 40.110  1.0022  39.838  1.3988  40.397  1.4366  62.962  1.1108 63.396  1.1330 -0.4334869     1.586708  
1 1 1 1  20 36 o 25.061  1.2667 6.3729  0.6340  5.9154  0.8831  6.8595  0.9108  24.125  1.8303 25.997  1.7517 -1.871445      2.533476  
1 1 1 1  20 37 o 55.224  0.8033 30.785  0.8871  30.851  1.2441  30.717  1.2652  55.289  1.1251 55.159  1.1469 0.1300926      1.606586  
1 1 1 1  20 38 o 38.570  0.9238 15.102  0.7122  15.510  1.0017  14.684  1.0129  39.109  1.2807 38.032  1.3316 1.077087       1.847519  
1 1 1 1  20 39 o 23.696  1.2894 5.8360  0.6044  6.8144  0.8564  4.8649  0.8532  25.751  1.6628 21.641  1.9712 4.110596       2.578854  
1 1 1 1  20 40 o 16.440  2.0892 3.4135  0.6224  4.4517  0.8056  1.8765  0.9802  20.546  1.9606 12.335  3.6898 8.210610       4.178312  
1 1 1 1  20 41 o 13.220  2.1813 2.2300  0.6101  3.0059  0.7932  1.1059  0.9547  16.595  2.3899 9.8444  3.6497 6.750603       4.362572  
1 1 1 1  20 42 o 18.241  2.2020 3.9305  0.7625  3.7808  0.9690  4.1739  1.2357  18.245  2.6556 18.238  3.5132 0.6916046E-02  4.403945  
1 1 1 1  20 43 o 18.309  2.6645 4.6143  0.8548  4.5019  1.6321  4.6568  1.0034  16.570  4.7048 20.047  2.5027 -3.477055      5.329010  
1 1 1 1  20 44 o 9.2886  2.3504 1.1521  0.6029  0.5012  0.9051  1.6714  0.8085  7.6256  3.2813 10.952  3.3662 -3.326166      4.700839  
1 1 1 1  20 45 o 7.2177  2.1885 0.4943  0.5664  0.5623  0.7861  0.4209  0.8169  7.3486  3.1058 7.0868  3.0841 0.2617793      4.376955  
1 1 1 1  21 0  o 248.257 2.0303 616.578 10.079  616.578 10.079  616.578 10.079  248.257 2.0303 248.257 2.0303 0.000000       0.000000  
1 1 1 1  21 1  o 245.280 1.4200 601.815 6.9649  606.136 9.9443  597.654 9.7582  246.143 2.0200 244.416 1.9962 1.727112       2.839959  
1 1 1 1  21 2  o 402.147 2.2607 1618.92 18.181  1627.82 25.913  1610.29 25.516  403.234 3.2131 401.061 3.1810 2.172729       4.521413  
1 1 1 1  21 3  o 136.423 0.9469 186.503 2.5696  189.758 3.4751  182.577 3.8169  137.740 1.2615 135.106 1.4126 2.634445       1.893827  
1 1 1 1  21 4  o 144.517 0.9172 208.891 2.6512  208.656 3.7438  209.128 3.7548  144.436 1.2960 144.599 1.2984 -0.1631927     1.834498  
1 1 1 1  21 5  o 143.409 0.9127 205.485 2.6153  210.281 3.8006  201.171 3.6044  144.997 1.3106 141.822 1.2707 3.174927       1.825478  
1 1 1 1  21 6  f 202.373 1.1995 409.622 4.8541  406.142 6.7946  413.250 6.9371  201.496 1.6860 203.251 1.7065 -1.754822      2.398958  
1 1 1 1  21 7  o 115.618 0.8621 133.363 1.9660  135.712 3.0563  131.704 2.5679  116.483 1.3119 114.754 1.1189 1.729515       1.724235  
1 1 1 1  21 8  o 83.622  0.7017 69.921  1.1735  69.064  1.6430  70.814  1.6766  83.099  0.9886 84.145  0.9962 -1.046173      1.403498  
1 1 1 1  21 9  o 177.203 1.0765 314.117 3.8151  313.634 5.3827  314.605 5.4080  177.066 1.5200 177.340 1.5248 -0.2738800     2.152943  
1 1 1 1  21 10 o 74.488  0.6896 55.396  1.0262  57.611  1.4934  53.415  1.4125  75.896  0.9839 73.080  0.9664 2.815842       1.379124  
1 1 1 1  21 11 o 242.788 1.4094 589.600 6.8400  581.777 9.4962  598.035 9.8605  241.117 1.9692 244.459 2.0168 -3.341812      2.818734  
1 1 1 1  21 12 o 40.284  0.7903 16.234  0.6366  16.101  0.9057  16.363  0.8950  40.121  1.1287 40.447  1.1063 -0.3257065     1.580508  
1 1 1 1  21 13 o 59.400  0.8108 35.294  0.9632  35.360  1.3649  35.229  1.3596  59.456  1.1478 59.345  1.1455 0.1105576      1.621599  
1 1 1 1  21 14 f 122.084 0.8279 149.100 2.0214  149.210 2.8587  148.990 2.8588  122.129 1.1703 122.039 1.1713 0.9028625E-01  1.655762  
1 1 1 1  21 15 o 115.922 0.8033 134.379 1.8617  132.544 2.5927  136.332 2.6751  115.105 1.1262 116.738 1.1458 -1.632332      1.606594  
1 1 1 1  21 16 o 76.086  0.6896 57.906  1.0493  58.401  1.4904  57.419  1.4776  76.408  0.9753 75.763  0.9751 0.6447525      1.379165  
1 1 1 1  21 17 o 68.029  0.6829 46.286  0.9290  45.830  1.2992  46.763  1.3290  67.687  0.9597 68.372  0.9719 -0.6849594     1.365885  
1 1 1 1  21 18 o 55.994  0.7067 31.360  0.7913  32.108  1.1272  30.634  1.1112  56.651  0.9948 55.336  1.0041 1.315464       1.413434  
1 1 1 1  21 19 o 157.751 0.9960 249.113 3.1422  248.990 4.4394  249.236 4.4482  157.712 1.4074 157.790 1.4095 -0.7769775E-01 1.991906  
1 1 1 1  21 20 o 94.926  0.7490 90.167  1.4220  89.917  2.0060  90.419  2.0160  94.794  1.0581 95.058  1.0604 -0.2643509     1.498007  
1 1 1 1  21 21 o 60.439  0.7186 36.464  0.8676  34.678  1.1919  38.477  1.2652  58.869  1.0124 62.010  1.0202 -3.140530      1.437209  
1 1 1 1  21 22 o 26.283  1.0801 6.8277  0.5522  6.5484  0.6973  7.2979  0.9045  25.575  1.3632 26.991  1.6756 -1.415903      2.160102  
1 1 1 1  21 23 o 72.451  0.7372 52.441  1.0367  52.152  1.3141  52.917  1.6869  72.195  0.9101 72.708  1.1600 -0.5138550     1.474456  
1 1 1 1  21 24 o 42.701  0.8671 18.169  0.7294  17.772  0.9481  18.746  1.1419  42.136  1.1250 43.267  1.3196 -1.131050      1.734101  
1 1 1 1  21 25 o 8.7720  2.5635 0.1928  0.7399  -0.1580 1.1006  0.4821  0.9994  8.2851  3.5923 9.2590  3.6579 -0.9739628     5.126926  
1 1 1 1  21 26 o 68.526  1.1338 47.581  1.2651  46.190  2.7405  47.958  1.4262  67.834  2.0200 69.218  1.0302 -1.383797      2.267578  
1 1 1 1  21 27 o 59.097  0.8123 34.972  0.9496  34.962  1.4545  34.979  1.2537  59.085  1.2308 59.110  1.0605 -0.2525711E-01 1.624676  
1 1 1 1  21 28 o 8.5106  2.4862 0.2456  0.6564  0.3231  0.7978  0.0830  1.1550  8.0991  3.2449 8.9222  3.7675 -0.8230886     4.972322  
1 1 1 1  21 29 o 64.852  0.9865 42.068  1.2459  41.724  1.5873  42.620  2.0109  64.526  1.2299 65.177  1.5426 -0.6505508     1.972933  
1 1 1 1  21 30 o 58.031  0.7893 33.716  0.9157  35.147  1.3149  32.369  1.2759  59.226  1.1101 56.836  1.1225 2.389751       1.578680  
1 1 1 1  21 31 o 60.548  0.9071 36.780  1.0984  36.735  1.5592  36.823  1.5477  60.511  1.2883 60.585  1.2773 -0.7406235E-01 1.814177  
1 1 1 1  21 32 o 45.624  0.9210 20.713  0.8306  19.792  1.0842  22.021  1.2921  44.417  1.2205 46.831  1.3796 -2.413998      1.841961  
1 1 1 1  21 33 o 48.857  0.8335 23.971  0.8143  24.583  1.1542  23.364  1.1491  49.480  1.1663 48.233  1.1912 1.246716       1.667082  
1 1 1 1  21 34 o 10.646  2.2898 1.1446  0.5705  1.7443  0.7977  0.5165  0.8164  12.721  3.1482 8.5708  3.3258 4.150450       4.579536  
1 1 1 1  21 35 o 38.494  0.9264 14.942  0.7127  15.136  0.9924  14.736  1.0242  38.758  1.2802 38.229  1.3395 0.5284653      1.852896  
1 1 1 1  21 36 o 19.601  1.5071 3.9415  0.5882  3.4536  0.8063  4.4966  0.8600  18.290  2.2041 20.912  2.0561 -2.622461      3.014276  
1 1 1 1  21 37 o 7.4241  2.1314 0.0240  0.5561  0.8159  0.7886  -0.7592 0.7843  9.1848  3.3278 5.6634  2.6642 3.521453       4.262853  
1 1 1 1  21 38 o 26.645  1.2775 7.3738  0.6700  7.6596  0.8844  6.9888  1.0266  27.336  1.6176 25.955  1.9776 1.380758       2.554960  
1 1 1 1  21 39 o 22.581  1.4267 5.3475  0.6358  5.2778  0.8327  5.4450  0.9846  22.492  1.8511 22.670  2.1716 -0.1774673     2.853438  
1 1 1 1  21 40 o 12.784  2.1427 1.7838  0.6031  3.2132  0.9299  0.7458  0.7924  16.951  2.7429 8.6165  3.2926 8.333997       4.285377  
1 1 1 1  21 41 o 9.8057  2.4413 1.1803  0.6019  0.9655  0.8898  1.3615  0.8172  9.1964  3.4964 10.415  3.4080 -1.218544      4.882561  
1 1 1 1  21 42 o 6.5245  2.1867 -0.6802 0.7668  -0.7861 1.0877  -0.5755 1.0812  6.4149  3.0618 6.6340  3.1229 -0.2191682     4.373438  
1 1 1 1  21 43 o 10.907  2.3699 1.5967  0.5781  1.2654  0.8126  1.9361  0.8226  9.7441  3.3927 12.070  3.3100 -2.325500      4.739880  
1 1 1 1  21 44 o 8.6804  2.3174 0.9899  0.5655  0.6404  0.7929  1.3518  0.8069  7.6579  3.1709 9.7028  3.3805 -2.044876      4.634873  
1 1 1 1  22 0  o 128.269 1.2001 164.588 3.0781  164.588 3.0781  164.588 3.0781  128.269 1.2001 128.269 1.2001 0.000000       0.000000  
1 1 1 1  22 1  o 154.496 0.9669 238.751 2.9877  238.539 4.2233  238.964 4.2272  154.428 1.3674 154.565 1.3675 -0.1372528     1.933851  
1 1 1 1  22 2  o 256.175 1.4797 656.059 7.5738  669.407 10.996  644.012 10.447  258.649 2.1258 253.700 2.0588 4.948746       2.959331  
1 1 1 1  22 3  o 44.865  0.7439 20.134  0.6675  20.353  0.9421  19.913  0.9459  45.111  1.0442 44.620  1.0599 0.4908333      1.487859  
1 1 1 1  22 4  o 137.911 0.8921 190.237 2.4605  190.723 3.4883  189.755 3.4710  138.087 1.2631 137.736 1.2600 0.3508911      1.784100  
1 1 1 1  22 5  o 62.148  0.6964 38.628  0.8655  38.767  1.2313  38.493  1.2169  62.258  0.9888 62.038  0.9808 0.2203789      1.392752  
1 1 1 1  22 6  o 390.386 2.2005 1526.28 17.180  1532.97 24.447  1519.75 24.148  391.229 3.1243 389.543 3.0995 1.685822       4.400935  
1 1 1 1  22 7  o 163.308 1.0107 266.688 3.2998  270.229 4.7422  263.363 4.5945  164.358 1.4426 162.258 1.4158 2.100143       2.021304  
1 1 1 1  22 8  o 103.195 0.7578 106.317 1.5618  110.030 2.2840  103.057 2.1404  104.884 1.0888 101.507 1.0543 3.377243       1.515609  
1 1 1 1  22 9  o 113.458 0.7928 128.759 1.7990  128.670 2.5429  128.848 2.5454  113.419 1.1210 113.497 1.1213 -0.7854462E-01 1.585586  
1 1 1 1  22 10 o 120.424 0.8231 145.046 1.9821  143.810 2.7817  146.320 2.8252  119.903 1.1600 120.945 1.1680 -1.041626      1.646104  
1 1 1 1  22 11 o 177.958 1.0815 316.708 3.8472  312.024 5.3423  321.754 5.5448  176.592 1.5126 179.323 1.5460 -2.730148      2.162917  
1 1 1 1  22 12 o 27.109  0.9864 7.3467  0.5346  7.5993  0.7695  7.1111  0.7432  27.559  1.3960 26.659  1.3938 0.8998966      1.972749  
1 1 1 1  22 13 o 68.471  0.7466 46.729  1.0071  47.867  1.5748  45.942  1.3100  69.172  1.1383 67.771  0.9665 1.400764       1.493290  
1 1 1 1  22 14 o 151.000 0.9560 228.032 2.8856  224.598 4.0071  231.731 4.1590  149.821 1.3373 152.179 1.3665 -2.358292      1.911960  
1 1 1 1  22 15 o 54.806  0.7012 30.048  0.7686  30.251  1.0865  29.844  1.0875  54.991  0.9879 54.620  0.9955 0.3711205      1.402456  
1 1 1 1  22 16 f 91.028  0.7249 82.820  1.3190  85.291  1.9031  80.535  1.8298  92.333  1.0305 89.722  1.0197 2.610481       1.449776  
1 1 1 1  22 17 o 17.150  1.7960 3.3176  0.5425  4.3951  0.7159  1.8636  0.8316  20.949  1.7086 13.352  3.1595 7.597651       3.591902  
1 1 1 1  22 18 o 36.735  0.8201 13.495  0.6023  14.014  0.8644  13.005  0.8397  37.422  1.1550 36.049  1.1646 1.372963       1.640241  
1 1 1 1  22 19 o 81.122  0.7174 65.812  1.1635  64.706  1.6169  66.999  1.6755  80.416  1.0054 81.827  1.0238 -1.411247      1.434897  
1 1 1 1  22 20 o 62.467  0.7137 39.046  0.8916  39.431  1.2645  38.665  1.2574  62.774  1.0072 62.161  1.0114 0.6127205      1.427344  
1 1 1 1  22 21 o 138.845 0.9221 192.903 2.5596  190.109 3.5608  195.892 3.6820  137.806 1.2919 139.883 1.3161 -2.077408      1.844255  
1 1 1 1  22 22 o 60.259  0.8193 36.486  0.9763  35.393  1.4850  37.317  1.2956  59.457  1.2488 61.061  1.0609 -1.604725      1.638587  
1 1 1 1  22 23 o 21.160  1.5652 4.4871  0.6618  4.2674  0.9156  4.7275  0.9577  20.618  2.2204 21.702  2.2065 -1.083624      3.130346  
1 1 1 1  22 24 o 95.671  1.0828 91.700  2.0713  91.618  2.9594  91.779  2.9000  95.627  1.5474 95.715  1.5149 -0.8774567E-01 2.165511  
1 1 1 1  22 25 o 58.549  0.9933 33.836  1.1321  32.258  1.4292  36.494  1.8546  56.754  1.2591 60.344  1.5367 -3.589912      1.986664  
1 1 1 1  22 26 o 22.619  1.4108 5.0199  0.6308  4.2124  0.8255  6.1530  0.9778  20.482  2.0151 24.756  1.9749 -4.274292      2.821526  
1 1 1 1  22 27 o 44.553  1.0340 19.537  0.8562  18.951  1.0275  20.868  1.5484  43.499  1.1811 45.607  1.6975 -2.108639      2.067972  
1 1 1 1  22 28 o 37.847  1.2047 14.348  0.8938  14.554  1.4161  14.212  1.1523  38.057  1.8605 37.637  1.5308 0.4201851      2.409318  
1 1 1 1  22 29 o 25.204  1.2695 6.3841  0.6399  6.2590  0.8990  6.5127  0.9109  24.953  1.8014 25.455  1.7893 -0.5016594     2.539031  
1 1 1 1  22 30 o 25.506  1.4382 6.5602  0.7334  6.4713  1.0479  6.6455  1.0267  25.334  2.0682 25.679  1.9992 -0.3457298     2.876460  
1 1 1 1  22 31 o 38.446  1.0244 14.978  0.7785  15.907  1.0455  13.822  1.1664  39.810  1.3131 37.081  1.5727 2.729301       2.048847  
1 1 1 1  22 32 f 17.043  1.7486 2.9625  0.5948  3.1163  0.8310  2.8009  0.8516  17.509  2.3732 16.576  2.5688 0.9328041      3.497241  
1 1 1 1  22 33 o 28.027  1.1410 7.9234  0.6391  7.7398  0.8829  8.1255  0.9262  27.690  1.5942 28.365  1.6327 -0.6749439     2.281947  
1 1 1 1  22 34 o 9.9847  2.3348 0.9306  0.5720  0.4159  0.7878  1.5044  0.8318  8.1690  3.2412 11.800  3.3614 -3.631441      4.669578  
1 1 1 1  22 35 o 14.085  1.9880 2.2565  0.5705  3.7158  0.8015  0.7571  0.8124  19.016  2.1074 9.1541  3.3715 9.861826       3.975903  
1 1 1 1  22 36 o 11.461  2.3338 1.5170  0.5982  1.9899  0.7737  0.8141  0.9433  13.407  2.9645 9.5160  3.6053 3.890879       4.667551  
1 1 1 1  22 37 o 7.2484  2.1881 -0.2068 0.5844  -0.7966 0.7533  0.6850  0.9262  5.4419  2.5777 9.0550  3.5365 -3.613022      4.376274  
1 1 1 1  22 38 o 12.611  2.3315 1.8605  0.5933  1.7561  0.9021  1.9402  0.7877  12.207  3.5081 13.014  3.0720 -0.8073568     4.662997  
1 1 1 1  22 39 o 12.415  2.3006 1.9085  0.5897  1.4480  0.8973  2.2586  0.7824  10.885  3.5712 13.945  2.9013 -3.059990      4.601174  
1 1 1 1  22 40 o 17.086  1.8191 3.3391  0.5829  4.3772  0.8345  2.3502  0.8145  20.143  2.0714 14.030  2.9911 6.112304       3.638286  
1 1 1 1  22 41 f 8.5014  2.5220 0.6034  0.7128  0.4597  0.9255  0.8128  1.1174  7.9578  3.3670 9.0450  3.7558 -1.087164      5.044065  
1 1 1 1  22 42 o 22.283  1.6921 5.6857  0.7209  5.6457  1.1942  5.7086  0.9042  21.781  2.7415 22.785  1.9843 -1.004345      3.384257  
1 1 1 1  22 43 o 9.9289  2.3565 1.3766  0.5717  0.9693  0.8028  1.7956  0.8142  8.5784  3.3044 11.279  3.3605 -2.701066      4.712972  
1 1 1 1  23 0  o 304.761 2.4597 929.469 14.990  929.469 14.990  929.469 14.990  304.761 2.4597 304.761 2.4597 0.000000       0.000000  
1 1 1 1  23 1  o 212.493 1.2557 451.693 5.3353  447.539 7.4554  456.054 7.6385  211.493 1.7626 213.493 1.7889 -2.000473      2.511360  
1 1 1 1  23 2  o 214.338 1.2649 459.544 5.4206  454.645 7.5582  464.731 7.7784  213.164 1.7729 215.513 1.8046 -2.349258      2.529770  
1 1 1 1  23 3  o 79.189  0.6968 62.715  1.1036  63.136  1.5723  62.306  1.5492  79.451  0.9895 78.927  0.9814 0.5234299      1.393678  
1 1 1 1  23 4  o 51.426  0.7138 26.449  0.7341  25.893  1.0336  27.016  1.0428  50.880  1.0157 51.971  1.0033 -1.091660      1.427694  
1 1 1 1  23 5  f 125.059 0.8405 156.317 2.1009  159.663 3.0387  153.253 2.9079  126.339 1.2026 123.778 1.1746 2.561203       1.681074  
1 1 1 1  23 6  o 104.599 0.7646 109.413 1.5991  110.517 2.2909  108.363 2.2332  105.114 1.0897 104.085 1.0728 1.029175       1.529189  
1 1 1 1  23 7  o 200.505 1.1951 402.214 4.7915  405.750 6.8594  398.844 6.6959  201.365 1.7032 199.646 1.6769 1.718811       2.390206  
1 1 1 1  23 8  o 99.682  0.7483 99.388  1.4917  99.764  2.1248  99.023  2.0948  99.868  1.0638 99.497  1.0527 0.3710480      1.496608  
1 1 1 1  23 9  f 237.704 1.3860 565.622 6.5889  564.126 9.2904  567.135 9.3460  237.388 1.9568 238.019 1.9633 -0.6314392     2.771917  
1 1 1 1  23 10 f 75.012  0.6885 56.214  1.0321  54.614  1.4251  57.978  1.4969  73.891  0.9643 76.132  0.9831 -2.241432      1.377059  
1 1 1 1  23 11 o 78.455  0.6900 61.548  1.0825  62.630  1.5514  60.522  1.5110  79.127  0.9803 77.784  0.9713 1.342354       1.380042  
1 1 1 1  23 12 o 82.053  0.6988 67.258  1.1458  69.535  1.6631  65.200  1.5808  83.374  0.9974 80.733  0.9790 2.640129       1.397558  
1 1 1 1  23 13 o 86.599  0.7761 74.109  1.3119  71.030  1.6660  79.135  2.1284  84.264  0.9886 88.935  1.1966 -4.670677      1.552162  
1 1 1 1  23 14 o 65.641  0.6883 43.046  0.9030  41.665  1.2472  44.568  1.3090  64.536  0.9663 66.746  0.9806 -2.210098      1.376676  
1 1 1 1  23 15 o 25.974  1.0274 6.7533  0.5336  6.9257  0.7577  6.5837  0.7516  26.303  1.4403 25.645  1.4654 0.6580162      2.054706  
1 1 1 1  23 16 o 122.535 0.8412 150.262 2.0615  149.759 2.9004  150.775 2.9305  122.329 1.1855 122.742 1.1938 -0.4133606     1.682400  
1 1 1 1  23 17 o 89.664  0.7304 80.438  1.3096  79.949  1.8361  80.945  1.8685  89.387  1.0271 89.942  1.0387 -0.5549088     1.460757  
1 1 1 1  23 18 o 73.020  0.7096 53.350  1.0362  53.160  1.4555  53.545  1.4755  72.888  0.9985 73.151  1.0085 -0.2629852     1.419189  
1 1 1 1  23 19 o 83.479  0.7964 69.814  1.3147  69.267  2.0120  70.221  1.7367  83.189  1.2093 83.769  1.0366 -0.5806885     1.592779  
1 1 1 1  23 20 o 42.728  0.9104 18.427  0.7678  17.246  1.1629  19.340  1.0223  41.499  1.4011 43.957  1.1629 -2.457520      1.820831  
1 1 1 1  23 21 o 71.598  0.8081 51.081  1.1389  52.616  1.7877  50.033  1.4776  72.493  1.2330 70.703  1.0449 1.789680       1.616247  
1 1 1 1  23 22 o 168.004 1.3750 282.441 4.4942  280.392 5.7169  285.757 7.2713  167.263 1.7090 168.745 2.1545 -1.482315      2.750004  
1 1 1 1  23 23 o 50.684  1.2249 25.445  1.0864  25.123  1.2574  26.393  2.1577  50.089  1.2552 51.278  2.1039 -1.189003      2.449898  
1 1 1 1  23 24 o 82.009  0.9806 67.851  1.5844  70.424  2.0919  64.390  2.4265  83.859  1.2473 80.159  1.5135 3.699860       1.961256  
1 1 1 1  23 25 o 30.258  1.1204 9.2838  0.6538  9.5929  0.8296  8.7773  1.0620  30.942  1.3406 29.574  1.7956 1.367743       2.240795  
1 1 1 1  23 26 o 47.143  1.0270 22.768  0.8647  23.404  1.0232  21.176  1.6174  48.348  1.0582 45.938  1.7604 2.409649       2.053965  
1 1 1 1  23 27 o 30.686  1.2195 9.4243  0.7471  8.7690  1.0241  10.170  1.0923  29.548  1.7329 31.823  1.7163 -2.274340      2.438936  
1 1 1 1  23 28 o 6.6221  2.1219 -0.6094 0.6123  -0.1019 0.9193  -1.0142 0.8210  7.6017  3.2893 5.6426  2.6814 1.959180       4.243776  
1 1 1 1  23 29 f 56.266  0.9131 31.721  1.0266  32.699  1.4905  30.839  1.4160  57.088  1.3054 55.444  1.2770 1.644207       1.826156  
1 1 1 1  23 30 o 69.917  0.8821 49.031  1.2331  49.609  1.7694  48.486  1.7193  70.315  1.2582 69.519  1.2365 0.7962036      1.764123  
1 1 1 1  23 31 o 11.765  2.2484 1.4480  0.5771  2.1554  0.8162  0.7408  0.8161  14.248  2.9626 9.2825  3.3830 4.965014       4.496851  
1 1 1 1  23 32 o 38.209  0.9260 14.681  0.7073  14.373  0.9809  15.014  1.0207  37.794  1.2977 38.624  1.3213 -0.8293724     1.851994  
1 1 1 1  23 33 o 34.669  1.0786 12.120  0.7309  12.034  0.9377  12.254  1.1668  34.548  1.3571 34.789  1.6770 -0.2406006     2.157299  
1 1 1 1  23 34 o 27.122  1.2741 7.2881  0.6765  6.5433  0.8570  8.5194  1.1019  25.366  1.6892 28.878  1.9079 -3.511698      2.548242  
1 1 1 1  23 35 o 13.674  2.1389 2.0781  0.5692  2.1719  0.7852  1.9742  0.8263  14.056  2.8923 13.292  3.1520 0.7637720      4.277893  
1 1 1 1  23 36 o 17.442  1.8287 3.2061  0.6043  4.3918  0.9162  2.2932  0.8039  20.493  2.2354 14.390  2.8948 6.102906       3.657437  
1 1 1 1  23 37 o 11.780  2.3765 1.5723  0.5892  1.9697  0.8897  1.2618  0.7864  13.011  3.3866 10.549  3.3350 2.461401       4.753051  
1 1 1 1  23 38 o 18.169  1.6099 3.5635  0.5844  3.3866  0.8243  3.7424  0.8288  17.683  2.3306 18.655  2.2214 -0.9712238     3.219722  
1 1 1 1  23 39 o 18.805  1.5589 3.8370  0.5837  4.2117  0.8243  3.4603  0.8267  19.806  2.0810 17.804  2.3216 2.002260       3.117730  
1 1 1 1  23 40 o 13.040  2.5429 2.1797  0.6591  2.1271  0.8021  2.2891  1.1565  13.204  3.0892 12.875  4.0401 0.3285923      5.085821  
1 1 1 1  23 41 o 6.2916  2.1032 -0.5286 0.6851  -0.3346 1.0395  -0.6775 0.9109  6.7046  3.1347 5.8786  2.8049 0.8259988      4.206409  
1 1 1 1  23 42 o 11.380  2.3214 1.7811  0.5618  1.5448  0.7902  2.0226  0.7989  10.521  3.3448 12.239  3.2200 -1.717663      4.642860  
1 1 1 1  23 43 o 8.0335  2.2706 0.8132  0.5650  1.1165  0.7927  0.5000  0.8054  8.8332  3.3154 7.2338  3.1035 1.599381       4.541292  
1 1 1 1  24 0  o 131.328 1.2287 172.548 3.2265  172.548 3.2265  172.548 3.2265  131.328 1.2287 131.328 1.2287 0.000000       0.000000  
1 1 1 1  24 1  o 64.924  0.6865 42.161  0.8913  42.157  1.2654  42.164  1.2557  64.921  0.9745 64.926  0.9670 -0.5592346E-02 1.372919  
1 1 1 1  24 2  o 83.751  0.7029 70.150  1.1772  70.702  1.6824  69.620  1.6476  84.074  1.0005 83.428  0.9875 0.6460114      1.405764  
1 1 1 1  24 3  o 80.738  0.6990 65.197  1.1286  65.569  1.6123  64.839  1.5802  80.964  0.9957 80.513  0.9813 0.4513245      1.398033  
1 1 1 1  24 4  o 115.663 0.8043 133.823 1.8605  133.177 2.6246  134.477 2.6378  115.382 1.1374 115.943 1.1375 -0.5617294     1.608593  
1 1 1 1  24 5  o 14.134  1.8064 2.0632  0.4916  2.0808  0.7088  2.0469  0.6824  14.187  2.5947 14.080  2.5141 0.1077375      3.612857  
1 1 1 1  24 6  o 58.596  0.6838 34.314  0.8010  35.396  1.1543  33.308  1.1124  59.486  0.9702 57.705  0.9639 1.781620       1.367613  
1 1 1 1  24 7  o 97.611  0.7405 95.286  1.4453  96.502  2.0713  94.132  2.0175  98.218  1.0545 97.005  1.0399 1.213226       1.480977  
1 1 1 1  24 8  o 169.711 1.0444 288.192 3.5443  286.098 4.9663  290.365 5.0599  169.084 1.4686 170.338 1.4853 -1.254578      2.088717  
1 1 1 1  24 9  o 90.139  0.7197 81.220  1.2968  83.169  1.8693  79.412  1.8005  91.180  1.0250 89.098  1.0104 2.082779       1.439314  
1 1 1 1  24 10 o 30.322  1.0176 9.2732  0.6086  9.6973  0.8081  8.7173  0.9253  31.131  1.2979 29.512  1.5676 1.618979       2.035176  
1 1 1 1  24 11 o 250.917 1.4586 630.644 7.3196  631.282 10.365  630.009 10.338  251.043 2.0643 250.791 2.0611 0.2525787      2.917128  
1 1 1 1  24 12 o 40.566  0.7764 16.435  0.6293  15.654  0.8695  17.295  0.9120  39.554  1.0991 41.577  1.0968 -2.022083      1.552753  
1 1 1 1  24 13 o 47.514  0.7262 22.562  0.6895  21.348  0.9586  23.863  0.9926  46.191  1.0376 48.837  1.0162 -2.645958      1.452373  
1 1 1 1  24 14 o 66.782  0.7425 44.560  0.9803  44.202  1.2894  45.051  1.5091  66.467  0.9699 67.096  1.1245 -0.6292114     1.485059  
1 1 1 1  24 15 o 112.945 0.8059 127.645 1.8204  128.858 2.5965  126.473 2.5528  113.472 1.1441 112.418 1.1354 1.054276       1.611873  
1 1 1 1  24 16 o 54.995  0.7849 30.136  0.8505  31.017  1.3305  29.528  1.1059  55.668  1.1951 54.322  1.0180 1.345757       1.569831  
1 1 1 1  24 17 o 50.803  0.8193 25.987  0.8210  24.833  1.2549  26.850  1.0854  49.807  1.2598 51.799  1.0477 -1.991970      1.638545  
1 1 1 1  24 18 o 77.454  0.8519 60.041  1.3195  61.143  1.8781  58.966  1.8542  78.157  1.2015 76.752  1.2079 1.404434       1.703709  
1 1 1 1  24 19 o 21.937  1.4290 4.7775  0.6205  4.5021  0.8119  5.1644  0.9622  21.188  1.9158 22.686  2.1208 -1.497604      2.857999  
1 1 1 1  24 20 f 91.717  0.8413 83.929  1.5169  82.702  1.9649  85.739  2.3866  90.899  1.0808 92.535  1.2895 -1.635948      1.682579  
1 1 1 1  24 21 o 79.081  0.9819 62.179  1.5002  60.928  1.8822  64.359  2.4839  78.013  1.2063 80.150  1.5496 -2.137344      1.963768  
1 1 1 1  24 22 o 60.383  0.9500 36.710  1.1305  37.703  1.4888  35.358  1.7373  61.361  1.2131 59.404  1.4623 1.957592       1.899982  
1 1 1 1  24 23 o 50.301  0.9264 25.352  0.9314  24.358  1.3171  26.346  1.3174  49.313  1.3354 51.290  1.2843 -1.976639      1.852759  
1 1 1 1  24 24 o 55.411  0.8111 30.463  0.8733  29.581  1.1032  31.945  1.4294  54.356  1.0148 56.467  1.2657 -2.111118      1.622267  
1 1 1 1  24 25 o 33.172  1.2850 11.456  0.7475  11.945  0.8791  10.178  1.4205  34.530  1.2730 31.813  2.2326 2.717249       2.570045  
1 1 1 1  24 26 o 69.075  0.9589 47.695  1.2439  47.413  1.5153  48.279  2.1778  68.795  1.1014 69.355  1.5701 -0.5602417     1.917833  
1 1 1 1  24 27 o 48.025  0.8967 23.118  0.8554  23.185  1.2880  23.066  1.1442  48.079  1.3395 47.970  1.1926 0.1084747      1.793477  
1 1 1 1  24 28 o 10.366  2.5107 1.0195  0.6285  0.8496  0.9506  1.1515  0.8377  10.013  3.6509 10.719  3.4476 -0.7065134     5.021493  
1 1 1 1  24 29 o 29.016  1.3072 8.4811  0.7586  8.5616  1.0773  8.4020  1.0683  29.152  1.8478 28.879  1.8496 0.2731438      2.614460  
1 1 1 1  24 30 o 34.343  1.0102 11.887  0.6924  12.685  0.9744  11.074  0.9841  35.518  1.3716 33.169  1.4835 2.348221       2.020437  
1 1 1 1  24 31 o 61.384  0.8494 37.851  1.0243  37.717  1.3285  38.046  1.6086  61.281  1.0839 61.487  1.3081 -0.2058563     1.698806  
1 1 1 1  24 32 o 23.267  1.4645 5.6106  0.6611  5.9638  0.8549  5.0854  1.0425  24.254  1.7625 22.281  2.3394 1.972794       2.929007  
1 1 1 1  24 33 o 13.626  2.1724 2.0828  0.6015  1.2537  0.8925  2.7728  0.8141  10.893  3.5616 16.358  2.4884 -5.465136      4.344781  
1 1 1 1  24 34 o 21.264  1.4730 4.6129  0.6220  5.3955  0.9421  4.0080  0.8283  22.848  2.0616 19.679  2.1044 3.169043       2.945938  
1 1 1 1  24 35 o 38.259  0.9981 14.934  0.7588  14.594  1.1317  15.211  1.0229  37.821  1.4961 38.697  1.3217 -0.8760643     1.996265  
1 1 1 1  24 36 o 17.990  1.6331 3.4461  0.5754  4.2561  0.8202  2.6608  0.8075  20.200  2.0302 15.781  2.5585 4.418902       3.266122  
1 1 1 1  24 37 o 30.000  1.0775 9.2943  0.6451  8.4793  0.8951  10.175  0.9304  28.606  1.5646 31.393  1.4819 -2.786482      2.154971  
1 1 1 1  24 38 o 12.577  2.2245 1.9006  0.5598  2.0702  0.7853  1.7253  0.7983  13.230  3.0313 11.924  3.2564 1.305208       4.448915  
1 1 1 1  24 39 o 10.150  2.2966 1.2638  0.6048  1.9412  0.7932  0.3230  0.9348  12.554  3.1594 7.7459  3.3339 4.807985       4.593130  
1 1 1 1  24 40 o 8.2302  2.4686 0.2153  0.7739  -0.8603 1.0458  1.5175  1.1507  6.1401  2.9477 10.320  3.9607 -4.180117      4.937237  
1 1 1 1  24 41 o 6.2541  2.0411 -0.2062 0.5964  -0.3708 0.8977  -0.0762 0.7979  6.1840  2.8967 6.3242  2.8763 -0.1402221     4.082109  
1 1 1 1  24 42 o 11.774  2.2249 1.9192  0.5719  2.7250  0.8222  1.1638  0.7961  14.474  2.9425 9.0735  3.3379 5.400666       4.449763  
1 1 1 1  25 0  o 88.242  1.0172 77.910  1.7946  77.910  1.7946  77.910  1.7946  88.242  1.0172 88.242  1.0172 0.000000       0.000000  
1 1 1 1  25 1  o 135.365 0.8880 183.321 2.4040  184.396 3.4221  182.273 3.3779  135.756 1.2604 134.973 1.2513 0.7832642      1.776057  
1 1 1 1  25 2  o 42.907  0.7528 18.418  0.6460  18.315  0.9169  18.520  0.9101  42.788  1.0715 43.027  1.0577 -0.2389565     1.505572  
1 1 1 1  25 3  o 101.669 0.7551 103.382 1.5350  104.578 2.1974  102.242 2.1451  102.243 1.0746 101.095 1.0610 1.147736       1.510103  
1 1 1 1  25 4  o 60.740  0.6865 36.891  0.8338  37.666  1.1931  36.152  1.1658  61.362  0.9722 60.117  0.9696 1.245468       1.373040  
1 1 1 1  25 5  o 95.963  0.7380 92.124  1.4164  92.246  2.0107  92.004  1.9957  96.026  1.0470 95.900  1.0405 0.1259460      1.476065  
1 1 1 1  25 6  o 21.816  1.1542 4.7657  0.5025  4.3674  0.7048  5.1774  0.7166  20.888  1.6871 22.744  1.5755 -1.856113      2.308350  
1 1 1 1  25 7  o 53.098  0.7028 28.205  0.7463  28.269  1.0532  28.140  1.0577  53.159  0.9906 53.037  0.9972 0.1212845      1.405594  
1 1 1 1  25 8  o 140.268 0.9107 196.845 2.5544  194.949 3.5708  198.832 3.6556  139.577 1.2791 140.958 1.2967 -1.381546      1.821432  
1 1 1 1  25 9  o 124.017 0.8417 153.821 2.0869  151.346 2.9006  156.477 3.0047  122.984 1.1793 125.049 1.2014 -2.065712      1.683486  
1 1 1 1  25 10 o 95.376  0.7401 91.013  1.4117  90.507  1.9880  91.528  2.0051  95.109  1.0451 95.643  1.0482 -0.5346146     1.480211  
1 1 1 1  25 11 o 57.336  0.7643 32.578  0.8608  34.535  1.3683  31.296  1.1074  58.744  1.1646 55.928  0.9900 2.816261       1.528553  
1 1 1 1  25 12 o 92.412  0.7369 85.426  1.3616  84.360  1.8998  86.552  1.9526  91.820  1.0345 93.004  1.0498 -1.184242      1.473843  
1 1 1 1  25 13 o 55.243  0.7785 30.283  0.8467  31.955  1.3347  29.156  1.0954  56.506  1.1811 53.980  1.0146 2.525566       1.557036  
1 1 1 1  25 14 o 60.905  0.7692 37.258  0.9292  35.987  1.3940  38.274  1.2466  59.963  1.1624 61.846  1.0078 -1.882992      1.538427  
1 1 1 1  25 15 f 126.500 0.9373 160.196 2.3459  160.240 3.5910  160.163 3.0983  126.505 1.4193 126.495 1.2247 0.9941101E-02  1.874640  
1 1 1 1  25 16 o 28.588  1.0556 8.1815  0.6022  7.4583  0.8403  8.9450  0.8634  27.289  1.5397 29.888  1.4444 -2.598978      2.111151  
1 1 1 1  25 17 o 133.060 0.9748 177.822 2.5777  182.316 3.4809  172.365 3.8356  134.939 1.2898 131.181 1.4620 3.757645       1.949590  
1 1 1 1  25 18 o 71.073  0.8029 50.553  1.1227  50.499  1.4615  50.632  1.7536  71.033  1.0288 71.113  1.2330 -0.8029938E-01 1.605796  
1 1 1 1  25 19 o 46.592  0.9289 21.700  0.8642  21.117  1.1838  22.366  1.2646  45.924  1.2889 47.260  1.3379 -1.336620      1.857769  
1 1 1 1  25 20 f 59.034  0.8747 34.873  1.0319  34.348  1.4275  35.448  1.4934  58.569  1.2187 59.498  1.2550 -0.9289284     1.749302  
1 1 1 1  25 21 o 66.621  0.9451 44.589  1.2466  45.440  1.6586  43.484  1.8898  67.362  1.2311 65.880  1.4343 1.482697       1.890203  
1 1 1 1  25 22 o 94.570  0.9029 89.584  1.7075  89.597  2.4363  89.572  2.3937  94.575  1.2880 94.564  1.2657 0.1062775E-01  1.805808  
1 1 1 1  25 23 o 92.589  0.7953 85.833  1.4725  84.678  2.0632  87.033  2.1022  91.954  1.1218 93.223  1.1275 -1.269150      1.590544  
1 1 1 1  25 24 o 45.057  0.9723 20.424  0.8620  20.779  1.1280  19.925  1.3365  45.540  1.2385 44.574  1.4991 0.9659081      1.944563  
1 1 1 1  25 25 o 53.046  1.0199 28.064  1.0124  27.766  1.2278  28.696  1.7892  52.638  1.1663 53.453  1.6736 -0.8153496     2.039877  
1 1 1 1  25 26 o 8.0560  2.3682 0.0865  0.6312  -0.2158 0.8329  0.4943  0.9673  6.9894  3.0773 9.1226  3.6004 -2.133188      4.736341  
1 1 1 1  25 27 o 27.749  1.3266 7.6858  0.7306  7.2314  0.9646  8.2973  1.1190  26.803  1.7994 28.694  1.9499 -1.891020      2.653271  
1 1 1 1  25 28 o 41.110  1.1523 17.010  0.9319  17.045  1.2139  16.960  1.4541  41.185  1.4738 41.036  1.7717 0.1485710      2.304588  
1 1 1 1  25 29 o 11.028  2.6133 1.2174  0.6613  1.3288  0.8046  0.9853  1.1611  11.246  3.3386 10.810  4.0214 0.4361143      5.226642  
1 1 1 1  25 30 o 18.337  1.6546 3.4517  0.6020  3.9086  0.8469  2.9851  0.8559  19.598  2.1608 17.076  2.5063 2.522251       3.309150  
1 1 1 1  25 31 o 16.458  2.1625 2.4148  0.6669  4.9871  1.2025  1.2723  0.8014  21.965  2.7373 10.951  3.3486 11.01473       4.325012  
1 1 1 1  25 32 o 10.029  2.4036 1.0109  0.5943  0.5955  0.8838  1.3538  0.8029  8.8911  3.4582 11.167  3.3392 -2.275779      4.807214  
1 1 1 1  25 33 o 12.569  2.2075 1.7687  0.5539  1.9333  0.7712  1.5933  0.7962  13.212  2.9881 11.926  3.2501 1.286338       4.414946  
1 1 1 1  25 34 o 28.369  1.1223 8.2100  0.6345  7.2856  0.8758  9.2309  0.9204  26.670  1.6419 30.067  1.5305 -3.396778      2.244658  
1 1 1 1  25 35 f 30.845  1.0673 9.7463  0.6572  10.466  0.9321  9.0346  0.9267  32.003  1.4562 29.687  1.5608 2.316689       2.134626  
1 1 1 1  25 36 o 15.169  1.9276 2.5876  0.5675  2.1695  0.7969  3.0179  0.8084  13.659  2.9985 16.679  2.4232 -3.019906      3.855288  
1 1 1 1  25 37 o 12.213  2.2094 1.7787  0.5617  1.1815  0.7816  2.4168  0.8079  9.9936  3.3330 14.432  2.9011 -4.438007      4.418707  
1 1 1 1  25 38 o 25.254  1.2659 6.8062  0.6334  7.8044  0.8948  5.8038  0.8967  27.236  1.6427 23.272  1.9266 3.964211       2.531889  
1 1 1 1  25 39 o 9.7560  2.5677 1.2420  0.7080  1.6495  0.9189  0.6466  1.1107  10.997  3.6139 8.5152  3.6485 2.481698       5.135362  
1 1 1 1  25 40 o 19.806  1.8630 4.5921  0.7015  4.7182  1.1833  4.5237  0.8711  19.528  3.0298 20.083  2.1688 -0.5551205     3.726038  
1 1 1 1  25 41 o 16.441  1.8217 3.2705  0.5987  3.1603  0.8456  3.3812  0.8477  16.110  2.6245 16.773  2.5271 -0.6629524     3.643414  
1 1 1 1  26 0  o 150.206 1.3530 225.761 4.0637  225.761 4.0637  225.761 4.0637  150.206 1.3530 150.206 1.3530 -0.000000      0.000000  
1 1 1 1  26 1  o 29.339  0.9431 8.6149  0.5533  8.5237  0.7846  8.7051  0.7805  29.184  1.3443 29.493  1.3231 -0.3093891     1.886205  
1 1 1 1  26 2  o 33.290  0.8638 11.090  0.5751  11.064  0.8141  11.115  0.8126  33.252  1.2242 33.328  1.2191 -0.7638550E-01 1.727678  
1 1 1 1  26 3  o 45.834  0.7369 21.016  0.6754  21.412  0.9593  20.627  0.9511  46.262  1.0368 45.406  1.0474 0.8563385      1.473729  
1 1 1 1  26 4  f 60.073  0.6875 36.103  0.8259  35.966  1.1634  36.241  1.1728  59.959  0.9701 60.187  0.9743 -0.2287254     1.374913  
1 1 1 1  26 5  o 61.798  0.6870 38.202  0.8490  38.703  1.2094  37.715  1.1922  62.197  0.9722 61.399  0.9709 0.7984695      1.373976  
1 1 1 1  26 6  o 38.419  0.7960 14.771  0.6116  14.509  0.8640  15.034  0.8658  38.078  1.1346 38.761  1.1168 -0.6831436     1.592010  
1 1 1 1  26 7  o 160.821 1.0089 258.887 3.2445  256.827 4.5455  261.026 4.6325  160.170 1.4190 161.472 1.4345 -1.302200      2.017711  
1 1 1 1  26 8  o 117.360 0.8209 137.777 1.9261  139.956 2.7700  135.738 2.6801  118.257 1.1712 116.463 1.1506 1.793892       1.641823  
1 1 1 1  26 9  o 62.426  0.7039 38.977  0.8786  38.352  1.2261  39.636  1.2595  61.912  0.9902 62.939  1.0006 -1.027653      1.407729  
1 1 1 1  26 10 o 112.132 0.8699 125.816 1.9296  126.072 2.9563  125.626 2.5469  112.224 1.3172 112.040 1.1366 0.1837158      1.739768  
1 1 1 1  26 11 o 95.713  0.8156 91.915  1.5506  89.623  2.3169  93.773  2.0868  94.625  1.2242 96.801  1.0779 -2.176186      1.631110  
1 1 1 1  26 12 o 112.776 0.8807 127.539 1.9694  125.507 2.9738  129.127 2.6284  111.967 1.3280 113.586 1.1570 -1.618713      1.761310  
1 1 1 1  26 13 o 34.364  0.9776 11.739  0.6629  11.335  0.8629  12.321  1.0355  33.650  1.2822 35.077  1.4761 -1.426704      1.955169  
1 1 1 1  26 14 o 93.842  0.8308 87.685  1.5296  85.842  1.9702  90.483  2.4271  92.615  1.0636 95.069  1.2765 -2.453964      1.661544  
1 1 1 1  26 15 o 78.769  0.8039 61.939  1.2470  61.165  1.6223  63.057  1.9494  78.175  1.0376 79.362  1.2282 -1.186562      1.607819  
1 1 1 1  26 16 o 110.848 0.8188 123.004 1.8151  123.173 2.5613  122.834 2.5727  110.925 1.1545 110.771 1.1613 0.1533279      1.637517  
1 1 1 1  26 17 o 61.532  0.9332 36.892  1.0676  35.263  1.2778  40.660  1.9428  59.356  1.0764 63.709  1.5248 -4.352482      1.866409  
1 1 1 1  26 18 o 123.974 1.0024 153.952 2.4855  154.607 3.5183  153.299 3.5118  124.238 1.4160 123.710 1.4194 0.5273819      2.004873  
1 1 1 1  26 19 o 96.111  0.8987 92.364  1.7257  95.702  2.5109  89.376  2.3757  97.752  1.2843 94.469  1.2574 3.283173       1.797356  
1 1 1 1  26 20 o 23.048  1.6552 5.4683  0.7433  6.1359  0.9880  4.5977  1.1282  24.724  1.9980 21.372  2.6395 3.352020       3.310409  
1 1 1 1  26 21 o 54.930  0.9104 30.233  1.0001  30.183  1.4222  30.282  1.4066  54.885  1.2956 54.976  1.2792 -0.9138107E-01 1.820743  
1 1 1 1  26 22 o 65.347  0.8550 42.679  1.1005  42.240  1.4335  43.310  1.7175  64.947  1.1036 65.747  1.3061 -0.7995224     1.709901  
1 1 1 1  26 23 o 43.762  1.0119 19.523  0.8662  21.046  1.1413  17.453  1.3305  45.824  1.2453 41.700  1.5953 4.124107       2.023762  
1 1 1 1  26 24 o 14.083  2.5669 2.0907  0.7442  2.7386  1.0626  1.4671  1.0425  16.103  3.4042 12.062  3.8427 4.041004       5.133705  
1 1 1 1  26 25 o 12.308  2.6654 1.4020  0.6760  1.1051  0.8086  2.0913  1.2321  10.521  3.3875 14.094  4.1160 -3.573697      5.330735  
1 1 1 1  26 26 o 67.269  0.9710 45.431  1.2306  45.440  1.5064  45.412  2.1340  67.323  1.1188 67.214  1.5875 0.1082993      1.942080  
1 1 1 1  26 27 o 20.069  2.6433 3.4694  0.8354  3.0089  0.9176  5.7008  2.0197  17.195  2.6680 22.942  4.5639 -5.746258      5.286550  
1 1 1 1  26 28 o 53.273  0.9175 28.534  0.9770  27.263  1.3746  29.832  1.3887  52.069  1.3200 54.477  1.2746 -2.407822      1.834964  
1 1 1 1  26 29 o 22.254  1.4171 4.9970  0.6267  5.3177  0.9519  4.7517  0.8326  22.867  2.0815 21.642  1.9235 1.224712       2.834191  
1 1 1 1  26 30 f 20.698  1.4568 4.3829  0.5984  3.7414  0.8411  5.0404  0.8515  19.132  2.1983 22.265  1.9123 -3.133284      2.913655  
1 1 1 1  26 31 o 26.800  1.1510 7.3007  0.6169  7.2264  0.8771  7.3734  0.8677  26.661  1.6449 26.940  1.6105 -0.2788830     2.302057  
1 1 1 1  26 32 o 10.524  2.3124 1.2079  0.5457  1.4580  0.7680  0.9528  0.7756  11.429  3.2218 9.6198  3.3179 1.809010       4.624736  
1 1 1 1  26 33 o 20.616  1.6062 4.5225  0.6434  4.8316  0.8373  4.0766  1.0055  21.617  1.9366 19.616  2.5631 2.001335       3.212496  
1 1 1 1  26 34 o 30.801  1.0579 9.6828  0.6508  9.0732  0.8967  10.361  0.9461  29.774  1.5058 31.827  1.4863 -2.053034      2.115796  
1 1 1 1  26 35 o 17.823  1.6471 3.4250  0.5807  2.8297  0.8062  4.0668  0.8372  16.113  2.5018 19.532  2.1430 -3.419573      3.294204  
1 1 1 1  26 36 o 8.8186  2.2433 0.7368  0.5575  1.3822  0.7791  0.0597  0.7980  10.708  3.3073 6.9293  3.0317 3.778608       4.486557  
1 1 1 1  26 37 f 20.761  1.4891 4.6707  0.6048  3.5355  0.8296  5.9589  0.8837  17.897  2.3177 23.625  1.8703 -5.728331      2.978178  
1 1 1 1  26 38 o 11.076  2.6462 1.7234  0.7201  2.0139  0.9194  1.2622  1.1582  12.264  3.5471 9.8882  3.9279 2.375460       5.292449  
1 1 1 1  26 39 o 17.335  2.2347 3.7358  0.7467  4.0761  1.1723  3.5034  0.9687  17.609  3.4518 17.061  2.8389 0.5479259      4.469301  
1 1 1 1  26 40 o 8.7510  2.2980 0.9672  0.5683  0.4468  0.7923  1.5183  0.8155  7.2225  3.0877 10.280  3.4044 -3.057068      4.596072  
1 1 1 1  27 0  o 74.571  0.9919 55.654  1.4787  55.654  1.4787  55.654  1.4787  74.571  0.9919 74.571  0.9919 0.000000       0.000000  
1 1 1 1  27 1  o 66.744  0.6969 44.562  0.9302  45.319  1.3276  43.833  1.3037  67.300  0.9864 66.188  0.9848 1.112549       1.393840  
1 1 1 1  27 2  o 56.816  0.7020 32.240  0.7970  33.834  1.1567  30.800  1.0998  58.151  0.9945 55.482  0.9911 2.668816       1.404069  
1 1 1 1  27 3  o 40.937  0.7836 16.764  0.6411  15.900  0.8977  17.664  0.9158  39.861  1.1261 42.014  1.0899 -2.152954      1.567124  
1 1 1 1  27 4  o 70.301  0.7019 49.427  0.9866  48.433  1.3760  50.480  1.4154  69.574  0.9889 71.028  0.9963 -1.454597      1.403788  
1 1 1 1  27 5  o 28.218  0.9881 7.9718  0.5574  7.6430  0.7839  8.3080  0.7926  27.629  1.4187 28.808  1.3757 -1.178087      1.976161  
1 1 1 1  27 6  o 106.594 0.7874 113.672 1.6781  115.184 2.4073  112.243 2.3405  107.283 1.1219 105.906 1.1050 1.377243       1.574708  
1 1 1 1  27 7  o 89.429  0.7977 80.114  1.4141  79.476  2.1432  80.605  1.8818  89.109  1.2026 89.749  1.0484 -0.6401749     1.595379  
1 1 1 1  27 8  o 45.589  0.8222 20.824  0.7425  20.639  1.1285  20.965  0.9859  45.408  1.2426 45.770  1.0771 -0.3623810     1.644415  
1 1 1 1  27 9  o 49.014  0.8168 23.867  0.7897  25.082  1.2353  23.028  1.0270  50.058  1.2339 47.970  1.0704 2.087921       1.633522  
1 1 1 1  27 10 o 46.660  0.8340 21.705  0.7671  21.298  0.9990  22.290  1.1974  46.132  1.0827 47.188  1.2688 -1.055470      1.667985  
1 1 1 1  27 11 o 38.655  0.9190 14.983  0.6979  15.086  0.9073  14.833  1.0921  38.822  1.1685 38.488  1.4187 0.3347015      1.837955  
1 1 1 1  27 12 o 38.342  0.9359 14.566  0.7056  13.922  0.9089  15.541  1.1193  37.291  1.2187 39.393  1.4207 -2.101185      1.871785  
1 1 1 1  27 13 o 85.444  0.7442 73.037  1.2713  71.930  1.7677  74.222  1.8296  84.775  1.0426 86.113  1.0623 -1.338417      1.488476  
1 1 1 1  27 14 o 57.284  0.7485 32.828  0.8574  33.485  1.2297  32.206  1.1960  57.841  1.0630 56.726  1.0542 1.114971       1.497081  
1 1 1 1  27 15 o 20.666  1.3701 4.2880  0.5656  4.0645  0.8035  4.5075  0.7963  20.130  1.9958 21.202  1.8778 -1.072292      2.740258  
1 1 1 1  27 16 o 69.607  0.7970 48.331  1.0975  49.652  1.6911  47.370  1.4425  70.421  1.2007 68.794  1.0484 1.626587       1.593992  
1 1 1 1  27 17 o 15.537  2.1629 2.5141  0.6559  3.0541  0.9212  1.9589  0.9341  17.419  2.6441 13.655  3.4236 3.764228       4.325780  
1 1 1 1  27 18 o 86.058  0.8792 74.135  1.5127  73.060  2.1056  75.282  2.1747  85.415  1.2326 86.702  1.2541 -1.287041      1.758429  
1 1 1 1  27 19 o 68.843  0.9505 47.065  1.2859  45.309  1.6564  49.729  2.0398  67.253  1.2315 70.433  1.4481 -3.180084      1.900912  
1 1 1 1  27 20 o 44.888  0.9730 20.179  0.8732  20.688  1.2548  19.702  1.2158  45.435  1.3809 44.340  1.3710 1.094604       1.945916  
1 1 1 1  27 21 o 86.171  0.7907 74.382  1.3627  74.838  1.9211  73.920  1.9333  86.438  1.1112 85.904  1.1252 0.5337372      1.581461  
1 1 1 1  27 22 o 28.110  1.6948 7.7451  0.9222  7.1321  1.1481  8.8597  1.5483  26.610  2.1573 29.609  2.6145 -2.998745      3.389621  
1 1 1 1  27 23 o 78.022  0.9266 60.991  1.4448  59.546  1.9962  62.581  2.0938  77.055  1.2953 78.989  1.3254 -1.933884      1.853245  
1 1 1 1  27 24 o 63.289  0.8920 39.969  1.1131  38.959  1.4485  41.426  1.7394  62.333  1.1619 64.245  1.3537 -1.912022      1.783964  
1 1 1 1  27 25 o 62.600  1.0439 38.415  1.1988  41.758  2.2278  37.053  1.4223  64.417  1.7292 60.783  1.1700 3.633640       2.087853  
1 1 1 1  27 26 o 11.092  2.7588 1.1564  0.7620  1.3417  1.0034  0.9038  1.1711  11.530  3.7764 10.655  4.0228 0.8753338      5.517581  
1 1 1 1  27 27 o 23.308  1.6215 5.4431  0.7202  5.2520  0.8856  5.8164  1.2377  22.771  1.9446 23.844  2.5954 -1.073763      3.243096  
1 1 1 1  27 28 o 32.932  1.0717 10.729  0.6832  10.126  0.8538  11.804  1.1393  31.702  1.3466 34.161  1.6675 -2.458679      2.143361  
1 1 1 1  27 29 o 26.346  1.1738 7.0314  0.6160  6.2143  0.8581  7.9000  0.8848  24.751  1.7334 27.940  1.5833 -3.188677      2.347654  
1 1 1 1  27 30 o 18.333  1.5635 3.4743  0.5713  3.1405  0.8048  3.8134  0.8112  17.417  2.3103 19.248  2.1074 -1.830423      3.127028  
1 1 1 1  27 31 o 13.788  2.0640 2.1314  0.5706  3.0484  0.8032  1.1975  0.8106  17.084  2.3509 10.493  3.3931 6.591215       4.127926  
1 1 1 1  27 32 o 30.702  1.0663 9.6262  0.6535  10.407  0.9311  8.8683  0.9173  31.950  1.4572 29.454  1.5572 2.496496       2.132613  
1 1 1 1  27 33 o 25.007  1.2423 6.4585  0.6211  6.6208  0.8773  6.2954  0.8796  25.334  1.7315 24.681  1.7819 0.6526680      2.484601  
1 1 1 1  27 34 o 12.163  2.2040 1.7616  0.5549  2.2831  0.7800  1.2274  0.7895  14.102  2.8653 10.225  3.3497 3.876637       4.408007  
1 1 1 1  27 35 o 11.432  2.2172 1.5522  0.5521  2.1962  0.7894  0.9358  0.7724  13.693  2.9662 9.1715  3.2961 4.521763       4.434306  
1 1 1 1  27 36 o 10.487  2.3332 1.3584  0.5584  1.7143  0.7998  1.0199  0.7800  11.695  3.2847 9.2782  3.3145 2.417098       4.666420  
1 1 1 1  27 37 o 9.9670  2.5279 1.3136  0.6506  1.5035  0.8005  0.9440  1.1169  10.749  3.3588 9.1854  3.7789 1.563195       5.055829  
1 1 1 1  27 38 o 16.986  2.2869 3.6663  0.7435  3.6548  1.1706  3.6741  0.9626  16.388  3.6643 17.583  2.7374 -1.195509      4.573894  
1 1 1 1  27 39 o 8.4977  2.3127 0.9116  0.5686  0.5764  0.7932  1.2660  0.8156  7.5326  3.1484 9.4629  3.3885 -1.930211      4.625404  
1 1 1 1  28 0  o 51.044  1.0435 26.097  1.0643  26.097  1.0643  26.097  1.0643  51.044  1.0435 51.044  1.0435 0.000000       0.000000  
1 1 1 1  28 1  o 24.557  1.1161 6.0479  0.5465  5.4758  0.7689  6.6322  0.7770  23.380  1.6442 25.734  1.5097 -2.353975      2.232158  
1 1 1 1  28 2  o 64.397  0.7104 41.495  0.9149  41.599  1.2978  41.392  1.2901  64.477  1.0064 64.316  1.0029 0.1604614      1.420812  
1 1 1 1  28 3  o 62.863  0.7790 39.561  0.9682  39.461  1.4847  39.635  1.2772  62.791  1.1822 62.936  1.0147 -0.1454620     1.557959  
1 1 1 1  28 4  o 53.456  0.7957 28.509  0.8401  29.155  1.3012  28.047  1.1000  53.970  1.2055 52.942  1.0389 1.028770       1.591363  
1 1 1 1  28 5  o 77.062  0.7798 59.585  1.1921  58.178  1.7930  60.699  1.5959  76.241  1.1759 77.884  1.0246 -1.642311      1.559611  
1 1 1 1  28 6  o 188.307 1.1542 355.187 4.3465  356.914 6.1947  353.513 6.1003  188.756 1.6409 187.858 1.6236 0.8979645      2.308437  
1 1 1 1  28 7  o 77.797  0.7905 60.579  1.2147  60.600  1.5972  60.551  1.8706  77.818  1.0262 77.776  1.2026 0.4247284E-01  1.580930  
1 1 1 1  28 8  o 58.781  0.8023 34.306  0.9285  33.085  1.2013  36.118  1.4632  57.496  1.0447 60.065  1.2180 -2.569019      1.604671  
1 1 1 1  28 9  o 157.884 1.0933 249.723 3.4132  249.619 4.5011  249.863 5.2357  157.868 1.4256 157.900 1.6579 -0.3283691E-01 2.186555  
1 1 1 1  28 10 o 32.552  0.9872 10.613  0.6427  10.654  0.9040  10.571  0.9138  32.616  1.3858 32.488  1.4064 0.1280670      1.974396  
1 1 1 1  28 11 o 103.944 0.7980 108.149 1.6589  108.371 2.3520  107.930 2.3401  104.050 1.1302 103.838 1.1268 0.2114105      1.595964  
1 1 1 1  28 12 o 84.291  0.7486 71.110  1.2619  71.061  1.7874  71.159  1.7819  84.262  1.0606 84.320  1.0566 -0.5825043E-01 1.497122  
1 1 1 1  28 13 o 21.295  1.3366 4.5503  0.5688  4.7551  0.8036  4.3448  0.8052  21.776  1.8451 20.813  1.9343 0.9634743      2.673198  
1 1 1 1  28 14 o 23.910  1.2352 5.7362  0.5902  5.4777  0.8355  5.9937  0.8338  23.370  1.7875 24.449  1.7052 -1.079039      2.470391  
1 1 1 1  28 15 o 94.948  0.8942 90.260  1.6977  91.587  2.4276  88.990  2.3752  95.630  1.2693 94.266  1.2599 1.364380       1.788369  
1 1 1 1  28 16 o 108.086 0.9419 117.019 2.0361  117.907 2.8951  116.149 2.8641  108.492 1.3343 107.681 1.3299 0.8114777      1.883846  
1 1 1 1  28 17 o 54.241  0.9416 29.341  0.9839  28.967  1.2317  30.001  1.6356  53.780  1.1452 54.701  1.4950 -0.9211578     1.883214  
1 1 1 1  28 18 o 33.767  1.1557 11.438  0.7802  11.106  1.1024  11.771  1.1045  33.275  1.6564 34.259  1.6120 -0.9833069     2.311336  
1 1 1 1  28 19 o 34.767  1.0913 12.134  0.7565  11.996  1.1106  12.253  1.0332  34.578  1.6060 34.956  1.4779 -0.3784294     2.182519  
1 1 1 1  28 20 o 57.172  0.8802 32.883  0.9920  33.503  1.3044  32.031  1.5278  57.826  1.1278 56.517  1.3516 1.308571       1.760370  
1 1 1 1  28 21 o 96.110  0.9521 92.648  1.8302  92.697  2.5825  92.599  2.5940  96.137  1.3431 96.084  1.3499 0.5251312E-01  1.904255  
1 1 1 1  28 22 o 39.995  1.1332 16.086  0.9057  16.623  1.2726  15.534  1.2894  40.677  1.5643 39.313  1.6399 1.364006       2.266318  
1 1 1 1  28 23 o 33.897  1.3922 12.067  0.8566  10.373  1.5231  12.851  1.0360  32.022  2.3782 35.771  1.4480 -3.749504      2.784399  
1 1 1 1  28 24 o 37.226  1.3349 13.724  0.9641  14.992  1.5968  12.997  1.2093  38.522  2.0726 35.930  1.6829 2.592236       2.669787  
1 1 1 1  28 25 o 47.821  1.1818 22.882  1.0963  23.809  1.7982  22.334  1.3831  48.539  1.8523 47.103  1.4682 1.436516       2.363611  
1 1 1 1  28 26 o 22.489  1.6635 5.0312  0.7271  4.6452  0.9116  5.7063  1.2056  21.374  2.1325 23.605  2.5538 -2.231342      3.327075  
1 1 1 1  28 27 o 28.072  1.1704 7.8529  0.6403  7.4619  0.8099  8.5050  1.0459  27.186  1.4895 28.959  1.8059 -1.773117      2.340896  
1 1 1 1  28 28 o 12.569  2.2893 1.7767  0.5768  2.0014  0.7326  1.4105  0.9354  13.650  2.7801 11.488  3.6379 2.162024       4.578594  
1 1 1 1  28 29 o 25.160  1.1913 6.4514  0.5980  7.0882  0.8615  5.8593  0.8308  26.372  1.6334 23.948  1.7345 2.423424       2.382564  
1 1 1 1  28 30 o 19.497  1.4520 3.9358  0.5657  4.0972  0.7976  3.7724  0.8025  19.916  2.0023 19.078  2.1032 0.8373260      2.903927  
1 1 1 1  28 31 o 7.6250  2.1185 0.2315  0.5201  -0.3852 0.7224  0.8951  0.7494  5.9382  2.7106 9.3119  3.2565 -3.373758      4.236994  
1 1 1 1  28 32 o 16.688  1.7002 2.9602  0.5673  2.9075  0.7915  3.0159  0.8136  16.540  2.3926 16.836  2.4162 -0.2956905     3.400375  
1 1 1 1  28 33 o 27.399  1.1411 7.8002  0.6250  8.1292  0.8891  7.4788  0.8787  27.986  1.5885 26.812  1.6387 1.174131       2.282215  
1 1 1 1  28 34 o 8.4170  2.2612 0.6564  0.5437  1.0520  0.7824  0.2870  0.7561  9.5467  3.3286 7.2873  3.0613 2.259353       4.522344  
1 1 1 1  28 35 o 21.027  1.4149 4.7642  0.5949  4.6637  0.8440  4.8634  0.8385  20.784  2.0303 21.269  1.9713 -0.4851761     2.829850  
1 1 1 1  28 36 o 19.759  1.8521 4.2616  0.6929  3.7641  0.8367  5.3473  1.2361  18.350  2.2799 21.169  2.9195 -2.818960      3.704274  
1 1 1 1  28 37 o 24.923  1.6655 7.2106  0.8020  6.2713  1.2405  7.8849  1.0512  23.031  2.6932 26.815  1.9600 -3.784479      3.330941  
1 1 1 1  28 38 o 14.618  2.2128 2.7847  0.6239  3.2574  0.9537  2.4311  0.8249  15.704  3.1476 13.533  3.1110 2.170800       4.425562  
1 1 1 1  28 39 o 5.0459  1.7331 -0.8422 0.5516  -0.4439 0.7812  -1.2383 0.7790  5.4768  2.6088 4.6150  2.2823 0.8617287      3.466196  
1 1 1 1  29 0  o 75.881  1.1939 57.654  1.8109  57.654  1.8109  57.654  1.8109  75.881  1.1939 75.881  1.1939 -0.000000      0.000000  
1 1 1 1  29 1  o 80.010  0.8041 64.258  1.2798  62.202  1.8939  65.986  1.7362  78.824  1.2014 81.195  1.0691 -2.371597      1.608190  
1 1 1 1  29 2  o 54.073  0.8130 29.385  0.8714  28.340  1.3103  30.213  1.1669  53.204  1.2314 54.942  1.0619 -1.738445      1.626044  
1 1 1 1  29 3  o 31.659  1.0646 10.225  0.6591  11.145  0.8713  8.9946  1.0077  33.361  1.3058 29.958  1.6819 3.403576       2.129297  
1 1 1 1  29 4  o 52.951  0.8175 28.135  0.8562  28.539  1.1346  27.600  1.3050  53.398  1.0624 52.504  1.2428 0.8947182      1.634981  
1 1 1 1  29 5  o 67.451  0.7893 45.833  1.0566  48.528  1.4358  42.650  1.5604  69.632  1.0310 65.270  1.1953 4.362244       1.578508  
1 1 1 1  29 6  o 51.049  0.7726 26.086  0.7885  27.087  1.1197  25.100  1.1106  52.022  1.0761 50.076  1.1090 1.945827       1.545270  
1 1 1 1  29 7  o 115.710 0.8388 134.023 1.9410  134.912 2.7636  133.157 2.7267  116.088 1.1903 115.332 1.1821 0.7565079      1.677581  
1 1 1 1  29 8  o 53.748  0.7717 28.915  0.8295  28.410  1.1705  29.423  1.1756  53.277  1.0985 54.219  1.0842 -0.9424477     1.543441  
1 1 1 1  29 9  o 170.248 1.0726 290.308 3.6517  287.466 5.1127  293.266 5.2173  169.399 1.5091 171.096 1.5247 -1.697311      2.145210  
1 1 1 1  29 10 o 68.796  0.7441 47.370  1.0238  46.567  1.4419  48.186  1.4538  68.208  1.0570 69.384  1.0477 -1.175819      1.488238  
1 1 1 1  29 11 o 66.854  0.7490 44.726  1.0012  45.542  1.4324  43.946  1.4001  67.449  1.0618 66.258  1.0565 1.191818       1.497910  
1 1 1 1  29 12 o 76.990  0.7562 59.338  1.1644  59.249  1.6564  59.426  1.6372  76.932  1.0765 77.048  1.0624 -0.1155930     1.512495  
1 1 1 1  29 13 o 120.600 0.9935 145.701 2.3962  146.618 3.4068  144.802 3.3709  120.975 1.4081 120.224 1.4019 0.7506485      1.986983  
1 1 1 1  29 14 o 19.760  1.6908 3.9313  0.6677  4.0865  0.9419  3.7745  0.9468  20.155  2.3365 19.365  2.4446 0.7900600      3.381575  
1 1 1 1  29 15 o 26.218  1.2900 6.7305  0.6680  5.7485  0.8678  8.1578  1.0463  23.930  1.8133 28.506  1.8352 -4.575748      2.579901  
1 1 1 1  29 16 o 55.701  1.0081 31.277  1.1013  32.072  1.4343  30.136  1.7191  56.581  1.2675 54.821  1.5679 1.760567       2.016184  
1 1 1 1  29 17 o 33.432  1.6365 11.217  1.0942  11.217  1.0942  ?       ?       33.432  1.6365 ?       ?      ?              ?         
1 1 1 1  29 18 o 49.684  0.9094 24.834  0.8939  25.371  1.1875  24.132  1.3579  50.316  1.1800 49.052  1.3842 1.263157       1.818893  
1 1 1 1  29 19 o 21.585  1.7735 4.7322  0.7612  5.1994  1.0619  4.2384  1.0916  22.701  2.3389 20.468  2.6667 2.232231       3.547015  
1 1 1 1  29 20 o 70.734  0.9186 50.087  1.2980  48.061  1.7838  52.366  1.8922  69.219  1.2886 72.249  1.3095 -3.030312      1.837180  
1 1 1 1  29 21 o 46.722  0.9611 21.941  0.8904  21.681  1.3459  22.144  1.1874  46.463  1.4484 46.980  1.2637 -0.5169792     1.922136  
1 1 1 1  29 22 o 15.197  2.2692 2.4639  0.6645  2.5977  0.8895  2.2948  0.9997  15.725  2.9372 14.670  3.4596 1.055230       4.538303  
1 1 1 1  29 23 o 52.558  1.0013 27.783  1.0524  27.414  1.4890  28.151  1.4877  52.208  1.4260 52.908  1.4060 -0.7009239     2.002540  
1 1 1 1  29 24 o 19.872  1.9142 4.1016  0.7491  3.3946  1.0811  4.7544  1.0390  18.151  2.9780 21.592  2.4059 -3.440687      3.828455  
1 1 1 1  29 25 o 41.763  0.9379 17.562  0.7830  18.287  1.1162  16.859  1.0988  42.616  1.3096 40.911  1.3429 1.704716       1.875754  
1 1 1 1  29 26 o 31.270  1.1147 9.8764  0.6949  11.016  1.0030  8.8241  0.9637  33.016  1.5189 29.525  1.6319 3.491039       2.229421  
1 1 1 1  29 27 f 27.579  1.1745 7.6215  0.6268  7.3158  0.7855  8.1575  1.0402  26.878  1.4612 28.279  1.8392 -1.401005      2.348951  
1 1 1 1  29 28 o 15.074  2.0045 2.2848  0.5768  1.7473  0.7175  3.2668  0.9697  12.585  2.9070 17.563  2.7606 -4.977969      4.008916  
1 1 1 1  29 29 o 20.494  1.4842 4.3662  0.5836  4.3861  0.7311  4.3313  0.9689  20.667  1.7688 20.321  2.3838 0.3454399      2.968365  
1 1 1 1  29 30 o 6.8724  2.0846 0.0689  0.5135  0.0431  0.7121  0.0969  0.7411  6.7504  2.9077 6.9944  2.9880 -0.2440019     4.169277  
1 1 1 1  29 31 o 11.663  2.1485 1.5653  0.5367  2.2294  0.7570  0.8942  0.7610  14.111  2.7811 9.2143  3.2757 4.897086       4.297070  
1 1 1 1  29 32 o 26.205  1.1702 7.1437  0.6111  6.3609  0.8451  8.0016  0.8848  24.665  1.7132 27.745  1.5945 -3.079878      2.340395  
1 1 1 1  29 33 o 9.5166  2.2432 0.9963  0.5384  0.4363  0.7543  1.5778  0.7686  7.6364  3.1174 11.397  3.2264 -3.760408      4.486378  
1 1 1 1  29 34 o 9.7768  2.3350 1.1691  0.5424  1.1431  0.7742  1.1940  0.7603  9.6886  3.3171 9.8649  3.2872 -0.1762829     4.670006  
1 1 1 1  29 35 o 17.641  2.0211 3.4675  0.6750  2.9894  0.8133  4.5262  1.2103  16.130  2.5211 19.152  3.1596 -3.021709      4.042160  
1 1 1 1  29 36 o 7.1492  3.2957 0.0000  0.0000  ?       ?       -0.1297 1.0981  ?       ?      7.1492  3.2957 ?              ?         
1 1 1 1  29 37 o 8.7940  2.3992 1.0500  0.6009  0.9189  0.9293  1.1441  0.7877  8.4842  3.4613 9.1039  3.3232 -0.6196995     4.798362  
1 1 1 1  29 38 o 9.2608  2.3398 1.2555  0.5782  0.7425  0.8116  1.7843  0.8240  7.7096  3.2011 10.812  3.4134 -3.102563      4.679533  
1 1 1 1  30 0  o 8.3889  4.2826 1.0451  0.8966  1.0451  0.8966  1.0451  0.8966  8.3889  4.2826 8.3889  4.2826 0.000000       0.000000  
1 1 1 1  30 1  o 64.522  0.8618 41.679  1.1121  41.664  1.5643  41.694  1.5812  64.511  1.2124 64.533  1.2251 -0.2175140E-01 1.723628  
1 1 1 1  30 2  o 53.735  0.9414 29.257  0.9603  30.046  1.1929  27.804  1.6186  54.788  1.0886 52.681  1.5362 2.107361       1.882826  
1 1 1 1  30 3  o 109.682 0.8880 120.549 1.9296  121.170 2.5630  119.737 2.9316  110.018 1.1648 109.346 1.3405 0.6716614      1.775901  
1 1 1 1  30 4  f 48.237  0.8704 23.453  0.8315  24.621  1.1182  22.009  1.2437  49.593  1.1274 46.880  1.3265 2.713627       1.740825  
1 1 1 1  30 5  o 32.839  0.9817 10.811  0.6439  11.466  0.9108  10.157  0.9103  33.835  1.3460 31.842  1.4294 1.992662       1.963378  
1 1 1 1  30 6  o 9.0442  2.3005 0.6726  0.5387  0.9060  0.7665  0.4448  0.7572  9.7998  3.3006 8.2886  3.2057 1.511161       4.601099  
1 1 1 1  30 7  o 46.807  0.8111 21.932  0.7591  22.099  1.0864  21.774  1.0612  46.980  1.1562 46.634  1.1378 0.3461761      1.622114  
1 1 1 1  30 8  o 36.356  0.9346 13.234  0.6794  13.651  0.9712  12.834  0.9508  36.917  1.3153 35.795  1.3282 1.122250       1.869262  
1 1 1 1  30 9  o 133.093 0.9141 177.407 2.4332  177.132 3.4437  177.682 3.4384  132.989 1.2947 133.196 1.2907 -0.2066498     1.828204  
1 1 1 1  30 10 o 74.927  0.8088 56.460  1.2039  53.757  1.7836  58.722  1.6317  73.266  1.2172 76.588  1.0653 -3.321655      1.617516  
1 1 1 1  30 11 o 14.274  2.2978 2.1411  0.6425  1.9039  0.8979  2.3900  0.9198  13.450  3.3471 15.098  3.1491 -1.648003      4.595689  
1 1 1 1  30 12 o 42.648  0.9896 18.234  0.8439  18.516  1.1873  17.947  1.1998  42.982  1.3812 42.314  1.4177 0.6680412      1.979249  
1 1 1 1  30 13 o 60.065  0.9478 36.174  1.0750  36.221  1.3192  36.080  1.8549  60.144  1.0967 59.986  1.5461 0.1572800      1.895556  
1 1 1 1  30 14 o 60.333  0.9898 36.553  1.1754  36.860  1.5352  36.119  1.8271  60.652  1.2656 60.013  1.5223 0.6390381      1.979649  
1 1 1 1  30 15 o 66.402  0.9840 44.432  1.2834  45.418  1.6753  43.031  1.9969  67.317  1.2444 65.487  1.5246 1.830101       1.967969  
1 1 1 1  30 16 o 95.669  1.0429 92.038  1.9623  90.706  3.0559  92.973  2.5597  95.049  1.6075 96.290  1.3292 -1.241196      2.085881  
1 1 1 1  30 17 o 90.454  0.9239 82.053  1.6715  82.400  2.3682  81.708  2.3594  90.644  1.3063 90.263  1.3070 0.3811188      1.847887  
1 1 1 1  30 18 o 21.636  1.7227 4.7486  0.7415  5.3238  1.0509  4.1784  1.0463  22.959  2.2886 20.313  2.5755 2.645895       3.445405  
1 1 1 1  30 19 o 67.331  0.8556 45.563  1.1422  44.747  1.7245  46.200  1.5246  66.779  1.2912 67.883  1.1229 -1.104263      1.711166  
1 1 1 1  30 20 o 24.314  1.3377 5.9568  0.6504  6.1202  0.9268  5.7982  0.9129  24.644  1.8805 23.985  1.9030 0.6591530      2.675407  
1 1 1 1  30 21 o 65.006  0.8790 42.737  1.1286  40.314  1.7089  44.612  1.5031  63.335  1.3491 66.676  1.1271 -3.340904      1.757974  
1 1 1 1  30 22 o 47.159  1.2002 22.948  1.1010  19.867  1.6976  25.184  1.4465  44.306  1.9158 50.013  1.4461 -5.706509      2.400347  
1 1 1 1  30 23 o 31.150  1.3075 9.8293  0.8128  9.8580  1.1901  9.8042  1.1127  31.179  1.9084 31.121  1.7876 0.5871582E-01  2.614914  
1 1 1 1  30 24 o 56.018  0.8326 31.570  0.9327  30.832  1.3140  32.319  1.3241  55.355  1.1868 56.680  1.1681 -1.324886      1.665228  
1 1 1 1  30 25 o 32.784  1.0649 10.869  0.6979  11.371  0.9979  10.389  0.9764  33.529  1.4881 32.039  1.5238 1.489346       2.129882  
1 1 1 1  30 26 o 9.2447  2.3824 0.7802  0.5821  1.0536  0.8164  0.4973  0.8303  10.070  3.4063 8.4196  3.3316 1.650021       4.764732  
1 1 1 1  30 27 f 33.112  1.0705 11.298  0.6858  11.731  0.8764  10.614  1.1015  34.024  1.2879 32.201  1.7104 1.823498       2.141033  
1 1 1 1  30 28 o 13.851  2.1066 2.1808  0.5603  2.4031  0.7106  1.8153  0.9112  15.128  2.3486 12.573  3.4979 2.554612       4.213255  
1 1 1 1  30 29 o 14.808  2.0048 2.2248  0.5673  1.6041  0.7056  3.3601  0.9543  11.924  2.9670 17.693  2.6969 -5.769089      4.009590  
1 1 1 1  30 30 o 18.223  1.5605 3.5568  0.5555  4.4761  0.7971  2.6888  0.7746  20.659  1.9292 15.787  2.4533 4.872218       3.120930  
1 1 1 1  30 31 o 13.640  2.0299 2.1435  0.5487  1.5527  0.7616  2.7813  0.7913  11.361  3.2101 15.920  2.4853 -4.559749      4.059756  
1 1 1 1  30 32 o 7.7514  2.1623 0.4515  0.5236  -0.0170 0.7392  0.9231  0.7417  6.4956  2.8747 9.0073  3.2307 -2.511735      4.324533  
1 1 1 1  30 33 o 7.1701  2.1438 0.2942  0.5301  0.2799  0.7524  0.3084  0.7469  7.1435  3.0298 7.1967  3.0338 -0.5314732E-01 4.287613  
1 1 1 1  30 34 o 15.040  2.3582 3.0326  0.6683  3.2367  0.8133  2.6081  1.1727  16.820  2.4175 13.260  4.0497 3.560234       4.716441  
1 1 1 1  30 35 o 10.419  2.7455 1.5607  0.7752  1.2354  1.0785  1.9083  1.1149  9.5752  3.7945 11.264  3.9689 -1.688540      5.490984  
1 1 1 1  30 36 o 8.1129  2.4300 0.6041  0.6449  1.3383  1.1351  0.2541  0.7837  9.4335  3.8332 6.7922  2.9878 2.641293       4.860096  
1 1 1 1  31 0  o 19.435  2.2351 3.9336  0.8492  3.9336  0.8492  3.9336  0.8492  19.435  2.2351 19.435  2.2351 -0.000000      0.000000  
1 1 1 1  31 1  o 95.617  0.7899 91.533  1.5106  91.302  2.1413  91.761  2.1313  95.497  1.1211 95.738  1.1131 -0.2408066     1.579854  
1 1 1 1  31 2  o 70.905  0.8220 50.143  1.1498  51.505  1.7898  49.186  1.5003  71.716  1.2479 70.095  1.0702 1.620155       1.643918  
1 1 1 1  31 3  o 65.694  0.8178 43.092  1.0597  43.916  1.6479  42.512  1.3837  66.221  1.2443 65.166  1.0617 1.054375       1.635659  
1 1 1 1  31 4  o 54.424  0.8459 29.760  0.9110  28.953  1.3829  30.378  1.2108  53.765  1.2861 55.084  1.0990 -1.318909      1.691725  
1 1 1 1  31 5  o 113.632 0.9121 129.386 2.0511  129.059 3.1342  129.631 2.7127  113.492 1.3808 113.772 1.1921 -0.2799072     1.824236  
1 1 1 1  31 6  o 16.208  1.9767 2.7118  0.6186  2.8385  0.8270  2.5507  0.9320  16.791  2.4626 15.624  3.0926 1.167482       3.953314  
1 1 1 1  31 7  o 53.401  0.9043 28.570  0.9657  28.142  1.3612  29.004  1.3703  52.997  1.2842 53.804  1.2734 -0.8071060     1.808515  
1 1 1 1  31 8  o 38.729  1.1571 15.212  0.8793  16.025  1.1560  14.097  1.3544  39.983  1.4457 37.474  1.8071 2.508720       2.314179  
1 1 1 1  31 9  o 49.034  1.0319 23.975  0.9930  23.468  1.2799  24.742  1.5741  48.397  1.3223 49.671  1.5845 -1.274326      2.063747  
1 1 1 1  31 10 o 87.644  1.0017 77.291  1.7207  78.542  2.2319  75.459  2.7017  88.543  1.2604 86.746  1.5572 1.797203       2.003365  
1 1 1 1  31 11 o 59.014  0.9665 34.897  1.0713  34.871  1.3071  34.952  1.8701  59.004  1.1076 59.024  1.5842 -0.1924133E-01 1.933018  
1 1 1 1  31 12 o 70.275  0.9860 49.985  1.3704  53.444  1.8478  45.757  2.0430  73.019  1.2653 67.530  1.5127 5.488647       1.972093  
1 1 1 1  31 13 o 33.303  1.4241 11.073  0.9445  12.540  1.4043  9.8609  1.2764  35.304  1.9888 31.301  2.0389 4.002478       2.848211  
1 1 1 1  31 14 o 26.408  1.7059 7.0570  0.8987  6.5892  1.2842  7.5060  1.2582  25.538  2.5142 27.279  2.3062 -1.740993      3.411701  
1 1 1 1  31 15 o 39.253  1.0797 15.459  0.8470  16.268  1.2161  14.697  1.1805  40.251  1.5107 38.254  1.5429 1.996838       2.159336  
1 1 1 1  31 16 o 20.937  1.7791 4.4753  0.7250  3.2403  1.0039  5.8212  1.0480  17.861  2.8104 24.014  2.1822 -6.152666      3.558141  
1 1 1 1  31 17 o 52.324  0.8961 27.351  0.9272  28.229  1.4322  26.718  1.2166  53.032  1.3503 51.616  1.1785 1.415791       1.792271  
1 1 1 1  31 18 o 34.715  1.0276 12.105  0.7127  11.367  0.9978  12.874  1.0185  33.632  1.4834 35.799  1.4225 -2.166740      2.055236  
1 1 1 1  31 19 o 8.7416  2.4415 0.2774  0.6402  0.9703  1.0293  -0.1597 0.8176  10.489  3.8016 6.9946  3.0644 3.494067       4.882922  
1 1 1 1  31 20 o 33.059  1.2353 11.053  0.8157  10.589  1.1662  11.497  1.1412  32.368  1.8015 33.750  1.6907 -1.381401      2.470595  
1 1 1 1  31 21 o 34.214  1.2109 11.815  0.8275  12.223  1.2090  11.456  1.1350  34.762  1.7390 33.666  1.6857 1.095959       2.421895  
1 1 1 1  31 22 o 24.936  1.3942 6.2716  0.6913  5.8726  0.9200  6.7891  1.0479  24.044  1.9131 25.827  2.0286 -1.783251      2.788369  
1 1 1 1  31 23 o 46.501  0.8838 21.764  0.8215  22.619  1.1856  20.974  1.1392  47.379  1.2512 45.624  1.2485 1.755238       1.767533  
1 1 1 1  31 24 o 30.379  1.1219 9.3733  0.6815  9.5922  0.9737  9.1631  0.9543  30.727  1.5843 30.031  1.5889 0.6964779      2.243809  
1 1 1 1  31 25 o 24.891  1.2877 6.3575  0.6409  6.4575  0.9028  6.2559  0.9101  25.096  1.7986 24.686  1.8433 0.4102058      2.575458  
1 1 1 1  31 26 o 14.578  2.1018 2.3484  0.5918  2.2076  0.8162  2.5045  0.8593  14.098  2.9859 15.058  2.9590 -0.9595366     4.203673  
1 1 1 1  31 27 o 6.3381  2.0333 -0.3422 0.5616  -0.2496 0.7810  -0.4413 0.8082  6.4438  2.8968 6.2323  2.8540 0.2114697      4.066569  
1 1 1 1  31 28 f 9.3936  2.3329 0.9437  0.5412  1.0651  0.6788  0.7318  0.8964  9.7731  3.0994 9.0142  3.4876 0.7589197      4.665818  
1 1 1 1  31 29 o 7.6989  2.2358 0.4107  0.5423  0.4744  0.6841  0.3031  0.8896  7.6180  3.0210 7.7797  3.2968 -0.1617603     4.471636  
1 1 1 1  31 30 o 17.963  1.6499 3.3704  0.5778  2.9370  0.7251  4.1247  0.9565  16.523  2.1941 19.403  2.4648 -2.879601      3.299860  
1 1 1 1  31 31 o 22.289  1.3062 5.2797  0.5803  4.7174  0.8019  5.8981  0.8409  20.999  1.9093 23.579  1.7832 -2.579714      2.612480  
1 1 1 1  31 32 o 10.849  2.3179 1.4820  0.5456  1.5673  0.7740  1.3977  0.7693  11.159  3.2633 10.539  3.2926 0.6201277      4.635751  
1 1 1 1  31 33 o 9.6313  2.5044 1.2570  0.6380  1.4013  0.7823  0.9705  1.1025  10.241  3.3345 9.0217  3.7374 1.219268       5.008708  
1 1 1 1  31 34 o 10.944  2.7587 1.8205  0.7947  2.3148  1.0896  1.2586  1.1616  12.363  3.9274 9.5242  3.8751 2.838799       5.517338  
1 1 1 1  31 35 o 8.5740  2.4895 0.8839  0.6487  1.3849  1.1334  0.6398  0.7911  9.4947  3.8412 7.6533  3.1680 1.841374       4.979035  
1 1 1 1  32 0  o 34.272  1.4264 11.820  0.9740  11.820  0.9740  11.820  0.9740  34.272  1.4264 34.272  1.4264 0.000000       0.000000  
1 1 1 1  32 1  o 69.903  0.7723 48.929  1.0797  48.585  1.5226  49.277  1.5314  69.656  1.0930 70.151  1.0915 -0.4944534     1.544625  
1 1 1 1  32 2  o 50.284  0.9013 25.354  0.8968  25.166  1.3693  25.495  1.1867  50.114  1.3662 50.454  1.1761 -0.3399773     1.802644  
1 1 1 1  32 3  o 176.567 1.2031 312.986 4.2119  311.204 6.3790  314.363 5.6082  176.083 1.8114 177.052 1.5838 -0.9688568     2.406117  
1 1 1 1  32 4  o 143.265 1.1157 205.725 3.1951  209.324 4.6077  202.391 4.4344  144.467 1.5947 142.063 1.5607 2.404083       2.231348  
1 1 1 1  32 5  f 87.790  0.9086 77.169  1.5946  78.956  2.2999  75.514  2.2127  88.766  1.2955 86.813  1.2744 1.953529       1.817253  
1 1 1 1  32 6  f 10.521  2.7013 0.9367  0.7318  0.8647  1.1123  0.9916  0.9716  10.526  3.9320 10.516  3.7052 0.9813309E-02  5.402666  
1 1 1 1  32 7  o 49.787  1.1574 24.858  1.1518  24.220  1.5950  25.552  1.6649  49.122  1.6235 50.452  1.6500 -1.329762      2.314798  
1 1 1 1  32 8  o 74.403  0.9963 54.802  1.4430  52.532  1.8239  58.599  2.3595  72.393  1.2597 76.413  1.5439 -4.020676      1.992631  
1 1 1 1  32 9  o 67.400  1.0001 45.401  1.3209  44.754  1.6994  46.390  2.0993  66.815  1.2717 67.985  1.5439 -1.170029      2.000257  
1 1 1 1  32 10 o 52.950  1.1351 28.124  1.2015  29.167  1.7316  27.156  1.6686  53.895  1.6064 52.005  1.6042 1.890518       2.270280  
1 1 1 1  32 11 o 32.760  1.4365 10.812  0.9396  10.019  1.3208  11.624  1.3369  31.536  2.0941 33.983  1.9670 -2.446791      2.873010  
1 1 1 1  32 12 o 41.958  1.2503 17.686  1.0485  18.218  1.5172  17.201  1.4505  42.559  1.7825 41.357  1.7536 1.201336       2.500529  
1 1 1 1  32 13 o 18.016  2.1524 3.3702  0.7475  3.4532  0.9881  3.2592  1.1429  18.452  2.6775 17.580  3.3709 0.8718128      4.304878  
1 1 1 1  32 14 o 36.637  1.1332 13.493  0.8302  13.804  1.1774  13.186  1.1708  37.057  1.5886 36.216  1.6164 0.8410568      2.266375  
1 1 1 1  32 15 o 44.337  0.8844 19.705  0.7838  20.248  1.1330  19.206  1.0854  44.922  1.2611 43.753  1.2404 1.168533       1.768879  
1 1 1 1  32 16 o 59.625  0.8731 35.433  1.0255  37.125  1.6111  34.280  1.3296  60.796  1.3250 58.454  1.1373 2.342358       1.746171  
1 1 1 1  32 17 f 60.097  0.8762 36.329  1.0398  35.979  1.5987  36.586  1.3689  59.823  1.3361 60.371  1.1337 -0.5478058     1.752312  
1 1 1 1  32 18 o 44.732  1.0587 20.174  0.9464  19.256  1.3400  21.088  1.3367  43.708  1.5329 45.756  1.4607 -2.048588      2.117407  
1 1 1 1  32 19 o 31.832  1.2894 10.323  0.8157  9.2156  1.1715  11.365  1.1364  30.138  1.9436 33.526  1.6948 -3.388395      2.578753  
1 1 1 1  32 20 o 16.899  1.9550 3.0686  0.6276  3.5665  0.8491  2.4689  0.9318  18.677  2.2731 15.122  3.1813 3.555454       3.909975  
1 1 1 1  32 21 o 21.059  1.4487 4.5378  0.6082  4.1719  0.8672  4.8921  0.8532  20.201  2.1464 21.918  1.9464 -1.716827      2.897481  
1 1 1 1  32 22 f 30.405  1.0959 9.3825  0.6662  9.0413  0.9401  9.7265  0.9441  29.843  1.5750 30.968  1.5243 -1.124870      2.191881  
1 1 1 1  32 23 f 37.344  0.9627 14.137  0.7188  14.380  1.0322  13.909  1.0016  37.651  1.3707 37.037  1.3521 0.6139793      1.925399  
1 1 1 1  32 24 o 31.787  1.0791 10.290  0.6833  9.1055  0.9492  11.565  0.9845  29.864  1.5893 33.710  1.4602 -3.845957      2.158260  
1 1 1 1  32 25 o 10.212  2.3869 1.1301  0.5710  0.9412  0.7988  1.3275  0.8166  9.5468  3.3600 10.878  3.3910 -1.331238      4.773711  
1 1 1 1  32 26 o 39.476  0.9549 15.855  0.7532  16.796  1.0842  14.977  1.0473  40.615  1.3347 38.336  1.3659 2.278954       1.909749  
1 1 1 1  32 27 o 9.2732  2.3319 0.8967  0.5637  1.2633  0.7834  0.5031  0.8117  10.434  3.3317 8.1119  3.2634 2.322578       4.663731  
1 1 1 1  32 28 o 26.801  1.1899 7.4513  0.6180  7.2950  0.7800  7.7146  1.0128  26.563  1.4683 27.040  1.8727 -0.4768391     2.379701  
1 1 1 1  32 29 o 9.8891  2.0849 1.1592  0.5444  1.9070  0.6928  -0.0477 0.8801  12.808  2.7824 6.9702  3.1058 5.837808       4.169815  
1 1 1 1  32 30 o 7.5286  2.2238 0.3888  0.5454  0.3399  0.6920  0.4690  0.8860  7.1178  2.9556 7.9394  3.3236 -0.8216228     4.447619  
1 1 1 1  32 31 o 14.718  1.9743 2.5707  0.5657  3.0965  0.8116  2.0737  0.7890  16.537  2.4540 12.900  3.0934 3.636533       3.948540  
1 1 1 1  32 32 o 9.5541  2.5155 1.1995  0.6265  1.2045  0.7661  1.1894  1.0885  9.5945  3.2986 9.5138  3.7988 0.8064365E-01  5.031087  
1 1 1 1  32 33 o 9.4652  2.4570 1.1821  0.7121  2.0234  0.9406  0.0523  1.0900  11.727  3.6362 7.2034  3.3053 4.523657       4.913923  
1 1 1 1  32 34 o 8.2220  2.4319 0.5903  0.6425  1.6812  1.1366  0.0781  0.7789  10.066  3.9205 6.3783  2.8787 3.687542       4.863862  
1 1 1 1  33 0  o 12.158  5.0993 2.1188  1.2382  2.1188  1.2382  2.1188  1.2382  12.158  5.0993 12.158  5.0993 0.000000       0.000000  
1 1 1 1  33 1  o 92.963  1.1367 86.690  2.1120  84.688  2.9227  88.878  3.0553  91.844  1.5911 94.081  1.6238 -2.237114      2.273377  
1 1 1 1  33 2  o 28.529  1.6673 8.2364  0.9455  7.1525  1.3312  9.3398  1.3431  26.614  2.5009 30.445  2.2057 -3.831129      3.334654  
1 1 1 1  33 3  o 29.266  2.2607 8.6344  1.3232  8.6344  1.3232  ?       ?       29.266  2.2607 ?       ?      ?              ?         
1 1 1 1  33 4  o 87.305  1.0215 76.285  1.7460  75.539  2.2453  77.425  2.7773  86.796  1.2934 87.815  1.5813 -1.018227      2.042922  
1 1 1 1  33 5  o 59.759  0.9317 35.816  1.1134  36.765  1.5782  34.874  1.5709  60.550  1.3032 58.968  1.3320 1.581600       1.863489  
1 1 1 1  33 6  o 57.462  1.0367 32.818  1.1678  31.590  1.4965  34.730  1.8675  56.119  1.3333 58.806  1.5878 -2.686119      2.073398  
1 1 1 1  33 7  o 66.467  1.0985 44.357  1.4598  42.686  2.0469  46.086  2.0824  65.191  1.5699 67.743  1.5370 -2.552757      2.197040  
1 1 1 1  33 8  o 46.602  1.2172 21.834  1.1337  20.728  1.5894  22.980  1.6177  45.397  1.7506 47.808  1.6918 -2.410839      2.434498  
1 1 1 1  33 9  o 20.630  2.0685 4.3277  0.8533  4.3590  1.2216  4.2979  1.1923  20.699  2.9509 20.560  2.8996 0.1394863      4.137037  
1 1 1 1  33 10 o 32.295  1.3668 10.500  0.8695  10.566  1.3540  10.453  1.1342  32.361  2.0920 32.229  1.7596 0.1318817      2.733615  
1 1 1 1  33 11 o 43.284  1.0893 19.215  0.8901  17.603  1.5011  20.089  1.1054  41.817  1.7948 44.751  1.2351 -2.933800      2.178692  
1 1 1 1  33 12 o 41.997  0.9901 17.861  0.8203  16.713  1.2444  18.743  1.0909  40.777  1.5259 43.217  1.2621 -2.440529      1.980197  
1 1 1 1  33 13 o 26.704  1.3075 7.1955  0.6873  7.1789  1.0704  7.2072  0.8965  26.657  2.0077 26.751  1.6756 -0.9381485E-01 2.615073  
1 1 1 1  33 14 o 40.973  1.0339 17.142  0.8309  15.383  1.2666  18.471  1.1009  39.071  1.6209 42.875  1.2839 -3.804199      2.067736  
1 1 1 1  33 15 o 57.506  1.0501 33.408  1.1978  34.150  1.6053  32.476  1.7992  58.257  1.3778 56.755  1.5850 1.502060       2.100154  
1 1 1 1  33 16 o 23.474  1.7760 5.5681  0.8283  4.8395  1.1067  6.4961  1.2490  21.742  2.5451 25.206  2.4776 -3.463346      3.551908  
1 1 1 1  33 17 o 47.502  1.1171 22.835  1.0545  23.172  1.4197  22.419  1.5750  47.923  1.4812 47.080  1.6726 0.8430252      2.234232  
1 1 1 1  33 18 o 38.954  1.1385 15.484  0.8521  15.857  1.0737  14.848  1.4005  39.659  1.3537 38.248  1.8308 1.411140       2.276927  
1 1 1 1  33 19 o 46.278  0.8777 21.560  0.8118  22.169  1.1750  21.004  1.1229  46.899  1.2526 45.657  1.2297 1.242134       1.755341  
1 1 1 1  33 20 o 11.027  2.3184 1.2879  0.5716  1.8149  0.8243  0.7997  0.7933  12.816  3.2178 9.2380  3.3385 3.578398       4.636799  
1 1 1 1  33 21 o 21.652  1.4156 4.8216  0.6097  5.5322  0.8845  4.1781  0.8417  23.199  1.9063 20.105  2.0933 3.094406       2.831244  
1 1 1 1  33 22 o 16.114  1.8660 2.7836  0.5847  2.4446  0.8208  3.1329  0.8332  14.937  2.8499 17.291  2.4094 -2.353775      3.731930  
1 1 1 1  33 23 o 27.267  1.1621 7.6183  0.6337  7.5736  0.8948  7.6632  0.8978  27.186  1.6456 27.348  1.6414 -0.1620178     2.324260  
1 1 1 1  33 24 o 33.809  1.0288 11.630  0.6944  10.766  0.9523  12.611  1.0145  32.467  1.4666 35.151  1.4431 -2.683857      2.057579  
1 1 1 1  33 25 o 14.568  2.0726 2.4058  0.5827  2.2039  0.8226  2.6092  0.8256  13.872  3.0477 15.264  2.8096 -1.392149      4.145165  
1 1 1 1  33 26 o 7.6922  2.2367 0.3951  0.5562  0.2334  0.7867  0.5568  0.7864  7.2864  3.0946 8.0981  3.2304 -0.8116980     4.473445  
1 1 1 1  33 27 o 9.2497  2.3662 0.9416  0.5713  0.6956  0.8198  1.1740  0.7967  8.5223  3.3275 9.9770  3.3649 -1.454700      4.732314  
1 1 1 1  33 28 o 11.302  2.3615 1.5999  0.5814  1.9579  0.8303  1.2555  0.8144  12.534  3.2760 10.071  3.4022 2.462325       4.723050  
1 1 1 1  33 29 o 18.113  1.6331 3.5976  0.5809  3.4764  0.7497  3.7798  0.9189  17.886  2.0958 18.340  2.5052 -0.4532452     3.266256  
1 1 1 1  33 30 o 7.6616  2.1956 0.2032  0.5571  -0.4598 0.7021  1.3303  0.9154  5.3969  2.5340 9.9264  3.5864 -4.529491      4.391253  
1 1 1 1  33 31 o 6.6298  2.1594 -0.1709 0.6258  -0.2592 0.7651  0.0075  1.0876  5.9499  2.7459 7.3097  3.3335 -1.359845      4.318775  
1 1 1 1  33 32 o 9.3250  2.5381 0.8601  0.7273  2.4266  1.1728  -0.1190 0.9272  12.122  4.0827 6.5277  3.0164 5.594607       5.076130  
1 1 1 1  33 33 o 8.7534  2.5183 0.9621  0.6485  1.8108  1.1670  0.5830  0.7800  10.144  3.9681 7.3624  3.1019 2.782074       5.036620  
1 1 1 1  34 0  o 55.400  1.3470 30.803  1.4906  30.803  1.4906  30.803  1.4906  55.400  1.3470 55.400  1.3470 -0.000000      0.000000  
1 1 1 1  34 1  o 82.798  0.9161 68.741  1.5165  66.975  2.1105  70.626  2.1804  81.700  1.2916 83.895  1.2995 -2.195656      1.832183  
1 1 1 1  34 2  o 56.540  0.9003 31.981  1.0092  31.399  1.3363  32.755  1.5396  55.954  1.1941 57.126  1.3476 -1.172363      1.800504  
1 1 1 1  34 3  o 55.831  1.0549 31.181  1.1518  31.936  1.8421  30.696  1.4759  56.358  1.6343 55.304  1.3343 1.054764       2.109833  
1 1 1 1  34 4  o 30.812  1.4222 9.4288  0.8604  10.307  1.3766  8.8657  1.1023  31.953  2.1541 29.671  1.8575 2.282246       2.844366  
1 1 1 1  34 5  o 22.132  1.8890 5.1857  0.7929  4.1497  1.2630  5.8598  1.0187  20.168  3.1311 24.096  2.1139 -3.928238      3.777906  
1 1 1 1  34 6  o 38.335  1.2352 15.020  0.9230  13.645  1.4400  15.979  1.2024  36.792  1.9569 39.879  1.5076 -3.086758      2.470301  
1 1 1 1  34 7  f 27.140  1.3006 7.4342  0.6986  7.3209  1.0634  7.5203  0.9266  26.943  1.9734 27.338  1.6947 -0.3946514     2.601220  
1 1 1 1  34 8  o 15.371  2.0301 2.5135  0.6003  1.7975  0.8607  3.1918  0.8377  12.993  3.3039 17.750  2.3598 -4.756774      4.060102  
1 1 1 1  34 9  o 41.187  1.0104 17.283  0.8181  15.561  1.2395  18.613  1.0891  39.321  1.5761 43.053  1.2648 -3.732277      2.020885  
1 1 1 1  34 10 o 44.728  0.9824 20.039  0.8614  20.503  1.3674  19.734  1.1091  45.132  1.5149 44.324  1.2511 0.8084641      1.964729  
1 1 1 1  34 11 f 71.551  0.8778 51.482  1.2378  51.202  1.9186  51.682  1.6201  71.354  1.3445 71.747  1.1290 -0.3935318     1.755632  
1 1 1 1  34 12 o 35.251  1.1852 12.531  0.8343  12.792  1.2194  12.301  1.1440  35.588  1.7132 34.914  1.6383 0.6746292      2.370468  
1 1 1 1  34 13 o 43.740  1.0742 19.296  0.9367  19.300  1.3806  19.293  1.2751  43.729  1.5786 43.751  1.4572 -0.2233124E-01 2.148342  
1 1 1 1  34 14 o 24.083  1.5645 5.9069  0.7506  6.0096  1.1159  5.8221  1.0143  24.254  2.3003 23.911  2.1210 0.3435020      3.128960  
1 1 1 1  34 15 o 27.081  1.6006 7.3686  0.8375  8.0010  1.3990  7.0154  1.0455  27.903  2.5069 26.259  1.9908 1.644367       3.201247  
1 1 1 1  34 16 o 49.807  0.9304 24.851  0.9135  25.941  1.4306  24.101  1.1869  50.692  1.4111 48.922  1.2131 1.770336       1.860859  
1 1 1 1  34 17 o 34.975  1.0996 12.528  0.7553  11.630  1.1597  13.190  0.9953  33.824  1.7144 36.125  1.3776 -2.300987      2.199298  
1 1 1 1  34 18 o 42.811  1.0560 18.594  0.9037  19.208  1.3019  18.022  1.2555  43.492  1.4967 42.130  1.4900 1.361469       2.111900  
1 1 1 1  34 19 o 16.237  2.1165 2.9753  0.6493  3.4390  0.8515  2.3310  1.0037  18.156  2.3450 14.319  3.5240 3.837150       4.232913  
1 1 1 1  34 20 o 45.893  0.9296 21.313  0.8476  20.911  1.1307  21.829  1.2807  45.435  1.2444 46.352  1.3814 -0.9172859     1.859251  
1 1 1 1  34 21 o 20.506  1.6100 4.5048  0.6434  5.2143  0.8715  3.6549  0.9538  22.449  1.9410 18.563  2.5691 3.886417       3.219914  
1 1 1 1  34 22 o 26.422  1.2723 7.2238  0.6690  7.4168  0.9100  6.9968  0.9868  26.854  1.6944 25.991  1.8983 0.8632107      2.544541  
1 1 1 1  34 23 o 12.830  2.3012 1.9361  0.5971  2.2281  0.8167  1.6009  0.8751  13.985  3.0064 11.676  3.4849 2.308780       4.602493  
1 1 1 1  34 24 o 21.579  1.4871 4.9462  0.6354  4.8519  0.8390  5.0730  0.9731  21.427  1.9578 21.731  2.2390 -0.3039589     2.974232  
1 1 1 1  34 25 o 16.643  1.7578 3.0367  0.5846  3.2152  0.8374  2.8671  0.8163  17.145  2.4422 16.140  2.5289 1.004662       3.515603  
1 1 1 1  34 26 o 11.150  2.2601 1.4914  0.5727  0.7853  0.7959  2.2495  0.8248  8.6322  3.2996 13.667  3.0897 -5.034623      4.520298  
1 1 1 1  34 27 o 22.588  1.4684 5.4106  0.6545  4.3723  0.8644  6.8055  1.0020  20.031  2.1577 25.144  1.9924 -5.112495      2.936885  
1 1 1 1  34 28 o 18.727  1.6288 3.9247  0.6053  4.5051  0.8669  3.3724  0.8456  20.212  2.1445 17.242  2.4522 2.969990       3.257625  
1 1 1 1  34 29 o 6.9865  2.1492 0.0521  0.5681  -0.4269 0.7308  0.7838  0.9033  5.5546  2.6039 8.4184  3.4199 -2.863810      4.298359  
1 1 1 1  34 30 o 12.672  2.4795 2.3832  0.6615  2.6192  0.8071  1.9003  1.1545  14.405  2.9034 10.939  4.0201 3.466131       4.958960  
1 1 1 1  34 31 o 6.7709  2.2164 -0.0601 0.7105  0.0461  0.9165  -0.2199 1.1248  6.7162  3.0620 6.8257  3.2053 -0.1094947     4.432817  
1 1 1 1  35 0  o 69.342  2.2314 48.566  3.0876  48.566  3.0876  48.566  3.0876  69.342  2.2314 69.342  2.2314 -0.000000      0.000000  
1 1 1 1  35 1  o 30.543  2.3082 9.5935  1.4088  9.9974  2.0420  9.2266  1.9462  31.152  3.2776 29.934  3.2508 1.217937       4.616304  
1 1 1 1  35 2  o 34.091  1.5398 11.838  1.0438  11.068  1.5280  12.512  1.4293  33.017  2.3139 35.166  2.0322 -2.149048      3.079602  
1 1 1 1  35 3  o 7.8230  2.5530 -0.6434 0.8225  -1.4504 1.6779  -0.3881 0.9437  8.5214  3.9836 7.1246  3.1941 1.396835       5.105985  
1 1 1 1  35 4  o 41.065  1.5517 16.844  1.0823  17.613  2.2461  16.612  1.2351  41.514  2.7053 40.617  1.5205 0.8971443      3.103307  
1 1 1 1  35 5  o 33.880  1.3650 11.684  0.8962  11.309  1.4471  11.917  1.1414  33.386  2.1673 34.374  1.6602 -0.9886360     2.730094  
1 1 1 1  35 6  o 45.206  1.0327 20.583  0.9327  20.432  1.3469  20.723  1.2929  45.039  1.4952 45.373  1.4247 -0.3341599     2.065345  
1 1 1 1  35 7  o 43.420  1.0760 18.989  0.9328  19.214  1.3632  18.791  1.2793  43.653  1.5614 43.188  1.4810 0.4652023      2.152081  
1 1 1 1  35 8  o 106.363 1.0004 113.957 2.1276  113.204 3.0336  114.686 2.9849  106.009 1.4308 106.718 1.3985 -0.7089310     2.000762  
1 1 1 1  35 9  o 33.564  1.4094 11.371  0.9364  11.001  1.2303  11.880  1.4436  32.950  1.8669 34.178  2.1119 -1.228695      2.818777  
1 1 1 1  35 10 o 55.057  0.9892 30.536  1.0871  30.819  1.5907  30.288  1.4891  55.283  1.4387 54.830  1.3579 0.4532547      1.978339  
1 1 1 1  35 11 o 30.795  1.3103 9.5884  0.8045  10.051  1.1958  9.2056  1.0873  31.460  1.9006 30.130  1.8044 1.329903       2.620677  
1 1 1 1  35 12 o 53.227  0.9204 28.589  0.9746  28.959  1.3173  28.141  1.4487  53.631  1.2281 52.823  1.3713 0.8072701      1.840793  
1 1 1 1  35 13 o 23.955  1.3594 5.8743  0.6475  5.3844  0.9392  6.3180  0.8939  22.970  2.0445 24.940  1.7921 -1.970034      2.718770  
1 1 1 1  35 14 o 20.772  1.4918 4.3815  0.6128  5.3894  0.9117  3.5505  0.8278  22.960  1.9853 18.584  2.2272 4.376720       2.983555  
1 1 1 1  35 15 o 43.757  0.8946 19.330  0.7820  19.807  1.1393  18.905  1.0753  44.259  1.2871 43.255  1.2430 1.003696       1.789279  
1 1 1 1  35 16 o 20.628  1.6637 4.5204  0.6689  4.9385  0.8824  3.9555  1.0256  21.883  2.0162 19.373  2.6471 2.510204       3.327478  
1 1 1 1  35 17 f 23.925  1.2935 5.8940  0.6172  5.4865  0.8819  6.2851  0.8640  23.084  1.9103 24.766  1.7444 -1.682161      2.586907  
1 1 1 1  35 18 o 16.642  1.8250 2.9635  0.5782  3.8450  0.8471  2.1947  0.7911  19.203  2.2057 14.082  2.9082 5.121344       3.650033  
1 1 1 1  35 19 o 8.2854  2.1858 0.4170  0.5534  -0.3815 0.7939  1.1716  0.7718  6.2719  2.8569 10.299  3.3088 -4.026816      4.371560  
1 1 1 1  35 20 o 7.8790  2.1803 0.1540  0.5972  -1.0346 0.9027  1.0793  0.7965  5.8016  2.7739 9.9563  3.3646 -4.154678      4.360605  
1 1 1 1  35 21 o 13.102  2.3327 2.0199  0.6091  1.9050  0.9200  2.1096  0.8128  12.655  3.5127 13.548  3.0701 -0.8934221     4.665307  
1 1 1 1  35 22 o 10.994  2.4143 1.4711  0.5941  1.2208  0.9038  1.6616  0.7883  10.210  3.5759 11.777  3.2448 -1.566827      4.828610  
1 1 1 1  35 23 f 17.120  1.8189 3.2222  0.6171  3.3404  0.9432  3.1338  0.8160  17.294  2.7270 16.947  2.4076 0.3466625      3.637743  
1 1 1 1  35 24 o 12.598  2.3617 1.9343  0.6038  2.2968  0.9159  1.6557  0.8030  13.617  3.3755 11.578  3.3040 2.038795       4.723384  
1 1 1 1  35 25 o 8.2437  2.3743 0.6075  0.6229  0.3262  0.9829  0.7962  0.8052  7.8717  3.4036 8.6157  3.3112 -0.7440276     4.748590  
1 1 1 1  35 26 o 31.073  1.1639 10.114  0.7194  9.3388  0.9583  11.114  1.0890  29.758  1.6101 32.388  1.6811 -2.630247      2.327779  
1 1 1 1  35 27 o 14.807  2.1636 2.8710  0.6235  3.5107  0.8311  2.0475  0.9430  17.515  2.3725 12.099  3.6189 5.415773       4.327250  
1 1 1 1  35 28 o 7.0721  2.2385 0.1301  0.6534  0.0783  0.9389  0.1787  0.9098  7.0214  3.1652 7.1227  3.1662 -0.1013713     4.476938  
1 1 1 1  35 29 o 9.2397  2.5802 1.0017  0.7342  0.2552  0.9483  2.1186  1.1600  7.1681  3.2081 11.311  4.0421 -4.143199      5.160429  
1 1 1 1  35 30 o 19.534  1.8630 4.7628  0.7218  5.1272  0.9982  4.3633  1.0451  20.619  2.4205 18.448  2.8326 2.171053       3.725915  
1 1 1 1  36 0  o 6.8302  3.9088 0.6433  0.8302  0.6433  0.8302  0.6433  0.8302  6.8302  3.9088 6.8302  3.9088 -0.000000      0.000000  
1 1 1 1  36 1  o 35.537  1.0255 12.724  0.7271  13.965  1.0456  11.562  1.0118  37.222  1.4046 33.851  1.4945 3.371582       2.050945  
1 1 1 1  36 2  o 47.921  0.9558 23.336  0.9050  24.715  1.2130  21.605  1.3592  49.563  1.2237 46.279  1.4685 3.284313       1.911512  
1 1 1 1  36 3  o 26.074  1.3503 6.9345  0.6974  7.1744  0.9342  6.6324  1.0481  26.616  1.7550 25.532  2.0526 1.084145       2.700572  
1 1 1 1  36 4  o 9.1980  2.4627 0.6770  0.6229  0.7908  0.8347  0.5338  0.9358  9.4164  3.4224 8.9796  3.5421 0.4368219      4.925397  
1 1 1 1  36 5  o 26.576  1.3457 7.3139  0.7007  8.3107  0.9482  6.1151  1.0399  28.660  1.6543 24.492  2.1229 4.167929       2.691334  
1 1 1 1  36 6  o 12.208  2.3914 1.6092  0.6056  1.8084  0.8704  1.4223  0.8431  12.892  3.3467 11.523  3.4169 1.369503       4.782858  
1 1 1 1  36 7  o 52.406  0.9370 27.819  0.9656  26.904  1.4961  28.472  1.2642  51.623  1.4491 53.188  1.1884 -1.565765      1.874069  
1 1 1 1  36 8  o 19.001  1.8071 3.5579  0.6709  4.7911  1.0823  2.7881  0.8551  21.568  2.5091 16.435  2.6014 5.132725       3.614249  
1 1 1 1  36 9  o 17.455  2.0316 3.4086  0.6511  2.4782  1.0191  4.0503  0.8463  15.015  3.4621 19.896  2.1269 -4.881208      4.063238  
1 1 1 1  36 10 o 60.668  0.8243 36.833  0.9954  39.672  1.4997  34.598  1.3309  62.731  1.1953 58.605  1.1355 4.126045       1.648656  
1 1 1 1  36 11 o 24.619  1.4372 6.3744  0.6859  5.4512  1.0604  7.0386  0.8994  22.955  2.3097 26.282  1.7111 -3.327703      2.874419  
1 1 1 1  36 12 o 66.568  0.8161 44.714  1.0859  45.549  1.5699  43.948  1.5035  67.155  1.1689 65.981  1.1393 1.174065       1.632282  
1 1 1 1  36 13 o 12.394  2.3065 1.7212  0.5788  1.7843  0.8446  1.6653  0.7948  12.594  3.3096 12.195  3.2134 0.3991251      4.612975  
1 1 1 1  36 14 o 23.839  1.2766 5.8216  0.6077  6.2913  0.8808  5.3949  0.8395  24.764  1.7784 22.915  1.8319 1.849663       2.553110  
1 1 1 1  36 15 o 36.844  0.9775 13.779  0.7196  14.314  1.0463  13.298  0.9913  37.517  1.3944 36.172  1.3702 1.345284       1.954953  
1 1 1 1  36 16 o 8.6869  2.1570 0.4970  0.5521  -0.4299 0.7798  1.4289  0.7819  6.1294  2.8054 11.244  3.2773 -5.115002      4.314089  
1 1 1 1  36 17 o 14.237  1.9840 2.2239  0.5535  2.5713  0.7885  1.8864  0.7773  15.551  2.5354 12.923  3.0523 2.627956       3.967970  
1 1 1 1  36 18 o 14.118  2.0187 2.2206  0.5592  1.7704  0.7879  2.6774  0.7936  12.410  3.1643 15.825  2.5075 -3.415530      4.037353  
1 1 1 1  36 19 o 13.241  2.2110 2.0432  0.5808  2.4736  0.8357  1.6411  0.8077  14.711  2.9442 11.772  3.2993 2.939262       4.421980  
1 1 1 1  36 20 o 33.296  1.0283 11.445  0.6845  11.626  0.9833  11.274  0.9536  33.544  1.4657 33.049  1.4426 0.4950676      2.056569  
1 1 1 1  36 21 o 19.103  1.5566 3.9201  0.5933  4.2997  0.8571  3.5708  0.8222  20.027  2.1399 18.179  2.2613 1.847549       3.113270  
1 1 1 1  36 22 o 6.8631  2.0842 -0.0200 0.5481  -0.6161 0.7604  0.6244  0.7906  5.5526  2.6153 8.1735  3.2457 -2.620865      4.168308  
1 1 1 1  36 23 o 15.858  1.8862 2.8829  0.5847  3.0645  0.8343  2.7077  0.8197  16.519  2.5253 15.196  2.8024 1.323436       3.772328  
1 1 1 1  36 24 o 8.0443  2.2631 0.6047  0.5579  0.3054  0.7978  0.8912  0.7805  7.2839  3.1056 8.8046  3.2928 -1.520643      4.526267  
1 1 1 1  36 25 o 28.439  1.1980 8.6802  0.6812  8.8744  0.9612  8.4843  0.9655  28.787  1.6695 28.092  1.7185 0.6951141      2.395951  
1 1 1 1  36 26 o 7.8961  2.3185 0.5958  0.6031  0.5000  0.9122  0.6702  0.8038  7.7905  3.3212 8.0018  3.2359 -0.2113032     4.636930  
1 1 1 1  36 27 o 7.1976  2.3082 0.1788  0.7057  0.2783  1.1048  0.1102  0.9172  7.5234  3.4102 6.8718  3.1114 0.6515889      4.616325  
1 1 1 1  36 28 o 17.312  2.2990 4.0179  0.7620  4.2751  1.2126  3.8501  0.9796  17.149  3.6451 17.476  2.8028 -0.3269234     4.598059  
1 1 1 1  37 0  o 20.917  2.1308 4.5645  0.8747  4.5645  0.8747  4.5645  0.8747  20.917  2.1308 20.917  2.1308 -0.000000      0.000000  
1 1 1 1  37 1  o 25.900  1.2803 6.8337  0.6632  6.9423  0.9419  6.7268  0.9339  26.106  1.8040 25.694  1.8173 0.4118996      2.560650  
1 1 1 1  37 2  o 36.085  1.0318 13.171  0.7437  14.166  1.0684  12.235  1.0357  37.416  1.4278 34.754  1.4901 2.661648       2.063695  
1 1 1 1  37 3  o 51.791  0.8557 27.061  0.8863  26.910  1.2593  27.210  1.2475  51.644  1.2193 51.938  1.2009 -0.2940712     1.711385  
1 1 1 1  37 4  o 18.201  1.6708 3.4253  0.6066  3.7691  0.8728  3.1039  0.8438  19.104  2.2843 17.298  2.4390 1.805922       3.341643  
1 1 1 1  37 5  f 13.399  2.0605 1.9749  0.5990  0.5922  0.8431  3.3846  0.8513  8.7294  3.3814 18.068  2.3558 -9.338712      4.121099  
1 1 1 1  37 6  o 21.576  1.4742 4.7958  0.6346  5.2379  0.9089  4.3753  0.8865  22.567  2.0138 20.584  2.1534 1.982506       2.948311  
1 1 1 1  37 7  o 41.404  1.0070 17.447  0.8301  17.957  1.1322  16.855  1.2207  42.092  1.3449 40.715  1.4991 1.377522       2.013957  
1 1 1 1  37 8  o 11.300  2.4812 1.4146  0.6328  1.7364  0.8751  1.0620  0.9161  12.410  3.4187 10.190  3.5969 2.219489       4.962417  
1 1 1 1  37 9  o 57.149  0.8948 32.775  1.0126  31.059  1.3272  35.166  1.5663  55.414  1.1975 58.885  1.3300 -3.471809      1.789665  
1 1 1 1  37 10 o 19.564  1.6687 3.9632  0.6493  3.4665  0.8732  4.5774  0.9710  18.192  2.4000 20.936  2.3191 -2.744196      3.337410  
1 1 1 1  37 11 o 7.2561  2.2160 0.0090  0.5831  0.2299  0.8989  -0.1514 0.7662  7.9158  3.3322 6.5964  2.9221 1.319393       4.431980  
1 1 1 1  37 12 o 29.282  1.2260 8.7440  0.7085  9.2044  1.1062  8.4238  0.9224  29.876  1.8514 28.688  1.6077 1.187880       2.451985  
1 1 1 1  37 13 o 22.707  1.4567 5.1987  0.6501  6.7649  1.0186  4.1222  0.8444  25.532  1.9947 19.882  2.1235 5.649576       2.913436  
1 1 1 1  37 14 o 12.637  2.3147 1.7619  0.5934  2.4133  0.9211  1.2995  0.7760  14.547  3.2489 10.727  3.2979 3.819209       4.629421  
1 1 1 1  37 15 o 10.474  2.3250 1.2144  0.5601  1.6550  0.8054  0.8016  0.7796  11.961  3.2728 8.9859  3.3034 2.975471       4.650084  
1 1 1 1  37 16 o 6.1903  1.9859 -0.3026 0.5377  -0.5227 0.7640  -0.0865 0.7569  5.8178  2.7074 6.5627  2.9061 -0.7448545     3.971799  
1 1 1 1  37 17 o 9.8793  2.2480 1.1036  0.5329  0.6137  0.7523  1.5969  0.7550  8.1815  3.1890 11.577  3.1693 -3.395544      4.495999  
1 1 1 1  37 18 o 16.320  1.7698 2.9283  0.5768  2.7630  0.8164  3.0931  0.8150  15.813  2.5814 16.827  2.4218 -1.013869      3.539612  
1 1 1 1  37 19 f 17.496  1.6546 3.3301  0.5780  3.5995  0.8311  3.0777  0.8043  18.216  2.2813 16.776  2.3972 1.440193       3.309232  
1 1 1 1  37 20 o 6.2617  2.0031 -0.1656 0.5388  -0.2197 0.7699  -0.1136 0.7542  6.1968  2.8202 6.3265  2.8453 -0.1297312     4.006120  
1 1 1 1  37 21 f 19.747  1.5135 4.2433  0.5977  4.1956  0.8375  4.2928  0.8532  19.640  2.1322 19.854  2.1486 -0.2138081     3.026997  
1 1 1 1  37 22 f 6.8863  2.0353 -0.1751 0.5491  0.9600  0.7934  -1.2182 0.7606  8.9927  3.3284 4.7799  2.3433 4.212807       4.070584  
1 1 1 1  37 23 o 11.900  2.3494 1.8888  0.5812  1.8119  0.8303  1.9627  0.8137  11.603  3.3757 12.197  3.2686 -0.5947409     4.698827  
1 1 1 1  37 24 o 9.8874  2.0728 0.9941  0.5677  2.4083  0.8279  -0.2605 0.7798  13.771  3.0833 6.0036  2.7712 7.767753       4.145657  
1 1 1 1  37 25 o 13.410  2.2310 2.5279  0.6284  1.6144  0.9521  3.2329  0.8364  10.375  3.6665 16.445  2.5430 -6.069490      4.462046  
1 1 1 1  37 26 o 13.622  2.4705 2.6646  0.6783  2.9642  0.9828  2.3922  0.9372  14.474  3.4411 12.771  3.5457 1.702257       4.940933  
1 1 1 1  38 0  o 4.6245  3.1205 -0.2422 0.8080  -0.2422 0.8080  -0.2422 0.8080  4.6245  3.1205 4.6245  3.1205 0.000000       0.000000  
1 1 1 1  38 1  o 6.8633  2.1281 -0.0991 0.5644  -0.3070 0.8071  0.0998  0.7895  6.4893  2.9295 7.2373  3.0877 -0.7479639     4.256268  
1 1 1 1  38 2  o 29.506  1.1364 8.8916  0.6703  9.2603  0.9555  8.5343  0.9406  30.116  1.5863 28.896  1.6275 1.220366       2.272717  
1 1 1 1  38 3  f 21.753  1.4380 4.8936  0.6243  5.3327  0.8962  4.4796  0.8702  22.722  1.9721 20.784  2.0934 1.938593       2.875984  
1 1 1 1  38 4  o 40.103  0.9563 16.295  0.7660  17.407  1.1142  15.297  1.0549  41.401  1.3456 38.805  1.3592 2.596313       1.912623  
1 1 1 1  38 5  o 23.348  1.3746 5.6337  0.6404  6.1298  0.9134  5.1543  0.8980  24.386  1.8729 22.310  2.0125 2.075966       2.749147  
1 1 1 1  38 6  o 50.108  0.8646 25.430  0.8662  26.231  1.2428  24.673  1.2078  50.876  1.2214 49.340  1.2240 1.536045       1.729144  
1 1 1 1  38 7  o 26.580  1.2361 7.2653  0.6567  7.2226  0.9428  7.3057  0.9153  26.490  1.7795 26.669  1.7160 -0.1785507     2.472104  
1 1 1 1  38 8  o 8.3018  2.2947 0.4824  0.5691  0.8709  0.8196  0.1209  0.7907  9.3546  3.3922 7.2490  3.0913 2.105613       4.589462  
1 1 1 1  38 9  o 17.350  1.6786 3.1705  0.5814  3.4510  0.8383  2.9106  0.8069  18.111  2.3144 16.590  2.4321 1.521164       3.357283  
1 1 1 1  38 10 o 8.6025  2.3174 0.6580  0.5539  0.5440  0.7844  0.7713  0.7823  8.2679  3.2488 8.9370  3.3056 -0.6690760     4.634832  
1 1 1 1  38 11 o 17.259  1.7193 3.1722  0.5932  3.0528  0.8364  3.2930  0.8415  16.915  2.4723 17.604  2.3900 -0.6890602     3.438684  
1 1 1 1  38 12 o 29.700  1.1922 9.1920  0.7006  9.6681  0.9418  8.6021  1.0484  30.652  1.5362 28.748  1.8235 1.904427       2.384368  
1 1 1 1  38 13 o 22.861  1.4119 5.5341  0.6403  5.6589  0.8597  5.3786  0.9595  23.237  1.8499 22.485  2.1336 0.7521534      2.823879  
1 1 1 1  38 14 o 20.922  1.5244 4.6173  0.6328  4.0262  0.8369  5.4067  0.9671  19.381  2.1591 22.464  2.1525 -3.082745      3.048745  
1 1 1 1  38 15 o 21.972  1.3897 5.1194  0.6101  5.4049  0.8708  4.8440  0.8551  22.598  1.9268 21.345  2.0031 1.252125       2.779352  
1 1 1 1  38 16 o 7.3714  2.1933 0.1901  0.5599  0.6797  0.8457  -0.1921 0.7471  8.5145  3.3645 6.2282  2.8147 2.286324       4.386625  
1 1 1 1  38 17 o 24.450  1.3407 6.3693  0.6488  6.4296  0.9914  6.3242  0.8580  24.441  2.0281 24.460  1.7540 -0.1832390E-01 2.681360  
1 1 1 1  38 18 o 12.111  2.3785 1.8485  0.5942  1.8981  0.8941  1.8093  0.7952  12.163  3.4915 12.058  3.2311 0.1045513      4.757098  
1 1 1 1  38 19 o 7.8533  2.2960 0.0828  0.6024  1.3161  1.0304  -0.5576 0.7425  10.189  3.7887 5.5177  2.5946 4.671239       4.591958  
1 1 1 1  38 20 o 7.1164  2.1312 0.2798  0.5388  -0.0793 0.7634  0.6363  0.7606  6.3067  2.8480 7.9262  3.1714 -1.619502      4.262487  
1 1 1 1  38 21 f 11.054  2.3752 1.6432  0.5710  1.6145  0.8245  1.6696  0.7916  10.915  3.4085 11.194  3.3088 -0.2788181     4.750367  
1 1 1 1  38 22 o 14.427  2.1482 2.6330  0.6000  2.6863  0.8663  2.5839  0.8318  14.532  3.0752 14.322  3.0005 0.2102108      4.296457  
1 1 1 1  38 23 o 11.640  2.1415 1.8427  0.5788  0.7590  0.8226  2.9051  0.8145  8.0337  3.2636 15.247  2.7736 -7.213140      4.282957  
1 1 1 1  38 24 o 9.9783  2.4032 1.4142  0.6473  0.5487  0.9293  2.2301  0.9023  7.6049  3.2992 12.352  3.4952 -4.746747      4.806386  
1 1 1 1  39 0  o 9.1132  4.1724 1.2989  0.8238  1.2989  0.8238  1.2989  0.8238  9.1132  4.1724 9.1132  4.1724 0.000000       0.000000  
1 1 1 1  39 1  o 20.580  1.5131 4.4553  0.6170  5.1527  0.8763  3.7696  0.8689  22.256  1.9686 18.904  2.2983 3.352245       3.026176  
1 1 1 1  39 2  o 15.926  1.9042 2.7840  0.5826  2.1821  0.8173  3.4059  0.8308  13.893  3.0254 17.958  2.3130 -4.064783      3.808348  
1 1 1 1  39 3  o 14.054  2.2167 2.1517  0.6093  3.1140  0.9595  1.5013  0.7887  16.680  2.9840 11.428  3.2790 5.252074       4.433477  
1 1 1 1  39 4  o 10.973  2.3163 1.3562  0.5671  0.9010  0.7914  1.8368  0.8132  9.3227  3.3379 12.622  3.2124 -3.299660      4.632568  
1 1 1 1  39 5  f 26.810  1.1966 7.4315  0.6405  6.9786  0.9079  7.8802  0.9038  25.967  1.7482 27.652  1.6342 -1.685478      2.393120  
1 1 1 1  39 6  o 12.190  2.2549 1.7320  0.5598  1.9605  0.7856  1.4964  0.7978  13.056  3.0591 11.325  3.3137 1.731057       4.509827  
1 1 1 1  39 7  o 28.826  1.1185 8.5802  0.6449  8.6249  0.9119  8.5355  0.9121  28.904  1.5774 28.749  1.5863 0.1551838      2.237078  
1 1 1 1  39 8  o 19.929  1.4945 4.2314  0.5895  4.9740  0.8435  3.5228  0.8240  21.735  1.9405 18.122  2.2735 3.612568       2.989040  
1 1 1 1  39 9  o 16.154  1.8118 2.9009  0.5689  3.2112  0.8045  2.5904  0.8046  17.228  2.3347 15.080  2.7713 2.148048       3.623671  
1 1 1 1  39 10 o 8.1836  2.2104 0.5343  0.5417  -0.0191 0.7616  1.1011  0.7707  6.6395  2.9308 9.7277  3.3098 -3.088213      4.420896  
1 1 1 1  39 11 o 15.753  1.8704 2.8075  0.5629  2.1316  0.7891  3.5077  0.8031  13.468  3.0065 18.039  2.2261 -4.571225      3.740873  
1 1 1 1  39 12 o 10.893  2.3149 1.4332  0.5531  1.1647  0.7917  1.6894  0.7732  9.9378  3.3544 11.849  3.1910 -1.911382      4.629766  
1 1 1 1  39 13 o 12.936  2.1911 2.0144  0.5602  1.9881  0.7948  2.0404  0.7898  12.832  3.1222 13.039  3.0749 -0.2064524     4.382149  
1 1 1 1  39 14 o 9.1898  2.3047 0.9768  0.5389  1.2465  0.7765  0.7263  0.7486  10.047  3.3220 8.3323  3.1955 1.715121       4.609494  
1 1 1 1  39 15 o 6.7080  2.0158 -0.2229 0.5382  0.8052  0.7848  -1.1354 0.7394  8.6195  3.2817 4.7966  2.3417 3.822934       4.031523  
1 1 1 1  39 16 o 9.4031  2.3681 0.9839  0.5781  1.5614  0.8764  0.5391  0.7692  10.993  3.5254 7.8128  3.1629 3.180651       4.736290  
1 1 1 1  39 17 o 10.433  2.4204 1.4291  0.5818  1.4537  0.7698  1.3963  0.8886  10.597  3.2904 10.269  3.5505 0.3281870      4.840724  
1 1 1 1  39 18 o 15.911  1.9564 3.0337  0.6061  2.9029  0.8117  3.1986  0.9112  15.749  2.5769 16.073  2.9445 -0.3235407     3.912864  
1 1 1 1  39 19 o 5.4524  1.8459 -0.7790 0.5721  -1.0174 0.7715  -0.4880 0.8525  4.9772  2.4230 5.9276  2.7853 -0.9504795     3.691761  
1 1 1 1  39 20 f 8.1609  2.3156 0.7725  0.5840  0.9550  0.8002  0.5643  0.8544  8.6329  3.3059 7.6890  3.2433 0.9438934      4.631148  
1 1 1 1  39 21 o 8.7437  2.3778 0.9398  0.6003  1.5426  0.9175  0.4884  0.7939  10.166  3.5985 7.3218  3.1092 2.843739       4.755645  
1 1 1 1  39 22 o 6.7554  2.1355 -0.0247 0.6030  0.8573  0.9382  -0.6456 0.7872  8.2026  3.4259 5.3082  2.5505 2.894435       4.271070  
1 1 1 1  40 0  o 7.4842  3.9436 0.9348  0.7764  0.9348  0.7764  0.9348  0.7764  7.4842  3.9436 7.4842  3.9436 0.000000       0.000000  
1 1 1 1  40 1  o 9.8313  2.3484 1.1317  0.5487  1.1676  0.7838  1.0973  0.7684  9.9535  3.3376 9.7091  3.3047 0.2444210      4.696837  
1 1 1 1  40 2  o 13.038  2.0160 1.9538  0.5657  3.3257  0.8271  0.7478  0.7755  17.482  2.3657 8.5937  3.2651 8.888246       4.031994  
1 1 1 1  40 3  o 6.3440  2.0145 -0.2313 0.5451  0.1494  0.7779  -0.5986 0.7640  7.0497  3.0378 5.6383  2.6466 1.411386       4.029039  
1 1 1 1  40 4  o 18.443  1.6075 3.6782  0.5929  3.6571  0.8411  3.6991  0.8360  18.382  2.2879 18.505  2.2587 -0.1230640     3.214994  
1 1 1 1  40 5  o 8.3979  2.2833 0.6792  0.5441  0.5086  0.7739  0.8460  0.7652  7.9145  3.1856 8.8813  3.2720 -0.9668078     4.566566  
1 1 1 1  40 6  o 7.1848  2.0951 0.0557  0.5425  -0.6946 0.7569  0.8487  0.7781  5.4700  2.5877 8.8997  3.2957 -3.429655      4.190199  
1 1 1 1  40 7  o 11.553  2.2811 1.6205  0.5481  1.5180  0.7801  1.7203  0.7702  11.169  3.2795 11.936  3.1715 -0.7671547     4.562188  
1 1 1 1  40 8  f 8.1098  2.2295 0.5843  0.5377  0.9568  0.7647  0.2200  0.7563  9.1456  3.2805 7.0740  3.0202 2.071626       4.459036  
1 1 1 1  40 9  o 14.081  2.0881 2.3645  0.5693  2.2787  0.8016  2.4518  0.8086  13.784  2.9919 14.379  2.9135 -0.5956087     4.176151  
1 1 1 1  40 10 o 20.100  1.4635 4.3754  0.5882  4.4221  0.8279  4.3277  0.8359  20.225  2.0466 19.975  2.0924 0.2508736      2.926922  
1 1 1 1  40 11 o 10.702  2.2775 1.4192  0.5511  0.9431  0.7889  1.8730  0.7702  9.0454  3.3232 12.358  3.1153 -3.312383      4.555064  
1 1 1 1  40 12 o 24.423  1.2651 6.3434  0.6171  6.3432  0.8953  6.3436  0.8518  24.384  1.8359 24.462  1.7410 -0.7800484E-01 2.530113  
1 1 1 1  40 13 f 21.001  1.4593 4.8397  0.6088  4.3734  0.8771  5.2734  0.8458  19.896  2.2042 22.107  1.9130 -2.211802      2.918548  
1 1 1 1  40 14 o 10.554  2.3219 1.4635  0.5525  1.1680  0.7832  1.7563  0.7796  9.5039  3.3288 11.605  3.2378 -2.100950      4.643715  
1 1 1 1  40 15 o 6.9986  2.1244 0.2855  0.5391  0.0963  0.7714  0.4662  0.7539  6.6096  2.9295 7.3876  3.0773 -0.7779059     4.248722  
1 1 1 1  40 16 o 9.8563  2.1867 1.1673  0.5536  0.3152  0.7763  2.0490  0.7897  7.0951  3.0455 12.617  3.1386 -5.522382      4.373308  
1 1 1 1  40 17 o 9.3929  2.2760 1.1246  0.5537  1.7331  0.7943  0.5494  0.7722  11.255  3.3105 7.5307  3.1244 3.724324       4.552023  
1 1 1 1  40 18 o 6.5507  2.0272 0.0396  0.5369  0.6869  0.7719  -0.5674 0.7475  7.7833  3.1615 5.3181  2.5383 2.465215       4.054369  
1 1 1 1  40 19 o 6.9778  2.1392 0.3679  0.5519  0.3609  0.7808  0.3748  0.7801  6.9636  3.0226 6.9920  3.0278 -0.2841854E-01 4.278349  
1 1 1 1  40 20 o 6.4105  2.0697 0.0512  0.5849  0.2682  0.8916  -0.1127 0.7749  6.8683  3.0910 5.9526  2.7533 0.9156828      4.139443  
1 1 1 1  41 0  o 4.3104  2.9406 -0.2334 0.7461  -0.2334 0.7461  -0.2334 0.7461  4.3104  2.9406 4.3104  2.9406 -0.000000      0.000000  
1 1 1 1  41 1  o 17.257  1.6532 3.2909  0.5703  3.1680  0.8001  3.4178  0.8132  16.909  2.3658 17.604  2.3097 -0.6940956     3.306324  
1 1 1 1  41 2  o 13.314  2.0266 2.1409  0.5557  3.2199  0.7936  1.1027  0.7785  17.078  2.3235 9.5504  3.3212 7.527179       4.053274  
1 1 1 1  41 3  o 10.069  2.3348 1.2532  0.5468  1.0976  0.7839  1.4007  0.7630  9.5339  3.3311 10.603  3.2725 -1.069436      4.669590  
1 1 1 1  41 4  o 15.531  1.8554 2.7669  0.5537  3.4002  0.7960  2.1735  0.7706  17.591  2.2626 13.471  2.9412 4.119642       3.710823  
1 1 1 1  41 5  o 24.547  1.2427 6.3944  0.6094  6.1722  0.8708  6.6076  0.8532  24.088  1.8076 25.006  1.7060 -0.9170609     2.485495  
1 1 1 1  41 6  o 7.1168  2.0299 0.0536  0.5291  -0.9360 0.7578  0.9948  0.7390  5.0898  2.4590 9.1438  3.2304 -4.053980      4.059857  
1 1 1 1  41 7  o 20.864  1.4382 4.7197  0.5996  4.9474  0.8691  4.5127  0.8283  21.342  2.0362 20.386  2.0316 0.9555054      2.876403  
1 1 1 1  41 8  o 13.439  2.0503 2.2243  0.5537  1.4340  0.7846  3.0081  0.7814  10.539  3.3312 16.339  2.3912 -5.800245      4.100622  
1 1 1 1  41 9  o 16.728  1.7143 3.2004  0.5712  2.9529  0.8161  3.4380  0.7996  15.979  2.5537 17.477  2.2877 -1.497721      3.428521  
1 1 1 1  41 10 o 7.9450  2.2280 0.6737  0.5313  0.5176  0.7570  0.8253  0.7459  7.5275  3.1063 8.3624  3.1948 -0.8349538     4.455966  
1 1 1 1  41 11 o 23.427  1.3064 5.9449  0.6108  6.4939  0.8904  5.4570  0.8394  24.474  1.8192 22.380  1.8754 2.093328       2.612738  
1 1 1 1  41 12 o 11.173  2.1431 1.6064  0.5530  0.6991  0.7870  2.4911  0.7772  8.0662  3.2266 14.281  2.8216 -6.214334      4.286276  
1 1 1 1  41 13 o 6.2634  1.9913 -0.0821 0.5380  -0.4819 0.7676  0.3040  0.7542  5.5798  2.6280 6.9470  2.9924 -1.367270      3.982558  
1 1 1 1  41 14 o 8.7995  2.2876 0.9911  0.5534  1.4329  0.7850  0.5546  0.7803  10.107  3.3403 7.4924  3.1265 2.614334       4.575209  
1 1 1 1  41 15 o 17.439  1.6693 3.5698  0.5819  3.4662  0.8238  3.6730  0.8222  17.140  2.4030 17.739  2.3176 -0.5984325     3.338554  
1 1 1 1  41 16 o 11.455  2.2783 1.8494  0.5579  1.4471  0.7889  2.2518  0.7890  9.9895  3.3484 12.921  3.0903 -2.931158      4.556541  
1 1 1 1  41 17 o 6.0044  1.9542 -0.0671 0.5406  -0.2083 0.7635  0.0750  0.7655  5.7659  2.6922 6.2428  2.8334 -0.4769330     3.908437  
1 1 1 1  42 0  o 4.3267  2.9535 -0.1937 0.7542  -0.1937 0.7542  -0.1937 0.7542  4.3267  2.9535 4.3267  2.9535 0.000000       0.000000  
1 1 1 1  42 1  o 11.493  2.2584 1.7246  0.5543  2.2292  0.7995  1.2575  0.7691  13.227  3.0773 9.7594  3.3063 3.467384       4.516748  
1 1 1 1  42 2  o 12.975  2.1478 2.1504  0.5536  1.7252  0.7833  2.5747  0.7825  11.415  3.2651 14.535  2.7914 -3.119715      4.295684  
1 1 1 1  42 3  o 12.752  2.1842 2.0764  0.5518  2.1883  0.7924  1.9711  0.7688  13.115  3.0718 12.389  3.1060 0.7256269      4.368436  
1 1 1 1  42 4  o 13.720  2.0469 2.3284  0.5555  1.8108  0.7833  2.8521  0.7879  11.753  3.2328 15.687  2.5114 -3.933893      4.093726  
1 1 1 1  42 5  o 8.6035  2.2860 0.8945  0.5361  0.7952  0.7694  0.9882  0.7473  8.3122  3.2280 8.8947  3.2377 -0.5824862     4.571971  
1 1 1 1  42 6  o 21.372  1.3738 4.9971  0.5863  5.3961  0.8468  4.6299  0.8125  22.226  1.9051 20.519  1.9799 1.707464       2.747561  
1 1 1 1  42 7  o 11.449  2.1700 1.7150  0.5506  0.9392  0.7774  2.4958  0.7800  8.6846  3.2780 14.214  2.8442 -5.528987      4.339928  
1 1 1 1  42 8  o 5.1475  1.7532 -0.7653 0.5343  -0.6991 0.7656  -0.8282 0.7459  5.2670  2.5270 5.0280  2.4309 0.2390337      3.506438  
1 1 1 1  42 9  o 13.368  2.1356 2.3236  0.5584  2.5419  0.8035  2.1198  0.7766  14.077  2.9488 12.659  3.0901 1.417925       4.271292  
1 1 1 1  42 10 o 16.670  1.8171 3.3477  0.5865  3.8898  0.8502  2.8554  0.8101  18.255  2.3285 15.085  2.7902 3.170047       3.634220  
1 1 1 1  42 11 o 14.481  2.0015 2.6409  0.5678  3.0585  0.8237  2.2628  0.7838  15.887  2.5924 13.075  3.0501 2.811290       4.002938  
1 1 1 1  42 12 o 7.5344  2.1754 0.5692  0.5445  0.1024  0.7710  1.0337  0.7691  6.3996  2.8775 8.6691  3.2633 -2.269470      4.350722  
1 1 1 1  42 13 o 17.442  1.7076 3.6810  0.5914  3.2368  0.8318  4.1351  0.8410  16.174  2.5713 18.709  2.2477 -2.535084      3.415231  
1 1 1 1  43 0  o 13.083  3.5964 2.3142  0.8125  2.3142  0.8125  2.3142  0.8125  13.083  3.5964 13.083  3.5964 0.000000       0.000000  
1 1 1 1  43 1  o 11.058  2.3437 1.7228  0.5598  1.6189  0.7853  1.8302  0.7981  10.693  3.3239 11.423  3.3050 -0.7295494     4.687424  
1 1 1 1  43 2  o 10.030  2.3152 1.4130  0.5450  1.7020  0.7671  1.1186  0.7743  11.051  3.2543 9.0093  3.2941 2.041959       4.630489  
1 1 1 1  43 3  o 10.981  2.3503 1.7094  0.5608  1.8174  0.7970  1.6035  0.7892  11.358  3.3082 10.604  3.3394 0.7533674      4.700574  
1 1 1 1  43 4  o 7.1624  2.1174 0.3543  0.5449  -0.2438 0.7663  0.9658  0.7749  5.8216  2.7100 8.5032  3.2540 -2.681633      4.234735  
1 1 1 1  43 5  o 9.9368  2.3343 1.4126  0.5454  1.6064  0.7818  1.2288  0.7614  10.570  3.3226 9.3037  3.2797 1.266074       4.668604  
1 1 1 1  43 6  o 18.185  1.6243 3.8981  0.5879  4.3486  0.8419  3.4694  0.8213  19.354  2.1749 17.017  2.4132 2.337408       3.248647  
1 1 1 1  43 7  o 8.0305  2.1996 0.7609  0.5463  0.1678  0.7704  1.3608  0.7747  6.4593  2.8911 9.6017  3.3157 -3.142447      4.399110  
1 1 1 1  43 8  o 9.1342  2.3439 1.2491  0.5544  1.3148  0.7703  1.1785  0.7986  9.3680  3.2992 8.9005  3.3303 0.4674711      4.687824  
1 1 1 2  0  0  o 122.354 1.3773 149.764 3.3693  149.764 3.3693  149.764 3.3693  122.354 1.3773 122.354 1.3773 0.000000       0.000000  
1 1 1 2  0  1  o 355.618 2.7862 1265.11 19.814  1265.11 19.814  1265.11 19.814  355.618 2.7862 355.618 2.7862 -0.000000      0.000000  
1 1 1 2  0  2  o 39.405  0.3814 15.532  0.3005  15.532  0.3005  15.532  0.3005  39.405  0.3814 39.405  0.3814 -0.000000      0.000000  
1 1 1 2  0  3  o 470.767 4.2583 2217.57 40.086  2217.57 40.086  2217.57 40.086  470.767 4.2583 470.767 4.2583 -0.000000      0.000000  
1 1 1 2  0  4  o 578.185 9.0662 3350.38 104.781 3350.38 104.781 3350.38 104.781 578.185 9.0662 578.185 9.0662 0.000000       0.000000  
1 1 1 2  0  5  o 346.716 3.1414 1202.61 21.779  1202.61 21.779  1202.61 21.779  346.716 3.1414 346.716 3.1414 0.000000       0.000000  
1 1 1 2  0  6  o 24.838  0.6423 6.1815  0.3186  6.1815  0.3186  6.1815  0.3186  24.838  0.6423 24.838  0.6423 0.000000       0.000000  
1 1 1 2  0  7  o 129.918 1.0539 168.822 2.7379  168.822 2.7379  168.822 2.7379  129.918 1.0539 129.918 1.0539 0.000000       0.000000  
1 1 1 2  0  8  o 198.747 1.5802 395.091 6.2803  395.091 6.2803  395.091 6.2803  198.747 1.5802 198.747 1.5802 0.000000       0.000000  
1 1 1 2  0  10 o 234.920 1.8635 552.024 8.7542  552.024 8.7542  552.024 8.7542  234.920 1.8635 234.920 1.8635 -0.000000      0.000000  
1 1 1 2  0  11 o 48.869  0.5748 23.892  0.5616  23.892  0.5616  23.892  0.5616  48.869  0.5748 48.869  0.5748 -0.000000      0.000000  
1 1 1 2  0  12 o 603.218 4.7302 3642.99 57.059  3642.99 57.059  3642.99 57.059  603.218 4.7302 603.218 4.7302 0.000000       0.000000  
1 1 1 2  0  13 o 86.799  0.7923 75.361  1.3751  75.361  1.3751  75.361  1.3751  86.799  0.7923 86.799  0.7923 0.000000       0.000000  
1 1 1 2  0  14 f 173.778 1.4135 302.072 4.9121  302.072 4.9121  302.072 4.9121  173.778 1.4135 173.778 1.4135 -0.000000      0.000000  
1 1 1 2  0  15 o 171.172 1.3988 293.072 4.7881  293.072 4.7881  293.072 4.7881  171.172 1.3988 171.172 1.3988 0.000000       0.000000  
1 1 1 2  0  16 o 172.904 1.4170 299.029 4.8993  299.029 4.8993  299.029 4.8993  172.904 1.4170 172.904 1.4170 0.000000       0.000000  
1 1 1 2  0  17 o 733.320 8.1344 5386.00 119.270 5386.00 119.270 5386.00 119.270 733.320 8.1344 733.320 8.1344 0.000000       0.000000  
1 1 1 2  0  18 o 741.127 11.651 5511.27 172.608 5511.27 172.608 5511.27 172.608 741.127 11.651 741.127 11.651 0.000000       0.000000  
1 1 1 2  0  19 o 205.397 2.3643 422.095 9.7093  422.095 9.7093  422.095 9.7093  205.397 2.3643 205.397 2.3643 0.000000       0.000000  
1 1 1 2  0  20 o 59.632  0.9576 35.588  1.1414  35.588  1.1414  35.588  1.1414  59.632  0.9576 59.632  0.9576 0.000000       0.000000  
1 1 1 2  0  21 o 56.491  0.8595 31.935  0.9706  31.935  0.9706  31.935  0.9706  56.491  0.8595 56.491  0.8595 0.000000       0.000000  
1 1 1 2  0  22 o 128.203 1.1500 164.406 2.9481  164.406 2.9481  164.406 2.9481  128.203 1.1500 128.203 1.1500 0.000000       0.000000  
1 1 1 2  0  23 o 127.318 1.1510 162.148 2.9303  162.148 2.9303  162.148 2.9303  127.318 1.1510 127.318 1.1510 -0.000000      0.000000  
1 1 1 2  0  24 o 296.671 2.3747 880.573 14.088  880.573 14.088  880.573 14.088  296.671 2.3747 296.671 2.3747 0.000000       0.000000  
1 1 1 2  0  25 o 184.380 1.5413 340.077 5.6827  340.077 5.6827  340.077 5.6827  184.380 1.5413 184.380 1.5413 0.000000       0.000000  
1 1 1 2  0  26 o 71.923  0.9080 51.757  1.3057  51.757  1.3057  51.757  1.3057  71.923  0.9080 71.923  0.9080 0.000000       0.000000  
1 1 1 2  0  27 o 226.969 1.8561 515.424 8.4242  515.424 8.4242  515.424 8.4242  226.969 1.8561 226.969 1.8561 -0.000000      0.000000  
1 1 1 2  0  28 o 38.382  1.0643 14.768  0.8156  14.768  0.8156  14.768  0.8156  38.382  1.0643 38.382  1.0643 -0.000000      0.000000  
1 1 1 2  0  29 o 82.298  0.9483 67.768  1.5604  67.768  1.5604  67.768  1.5604  82.298  0.9483 82.298  0.9483 0.000000       0.000000  
1 1 1 2  0  30 o 58.259  0.9300 33.973  1.0831  33.973  1.0831  33.973  1.0831  58.259  0.9300 58.259  0.9300 -0.000000      0.000000  
1 1 1 2  0  31 o 21.379  1.6565 4.6559  0.6999  4.6559  0.6999  4.6559  0.6999  21.379  1.6565 21.379  1.6565 0.000000       0.000000  
1 1 1 2  0  32 o 57.845  0.9580 33.497  1.1076  33.497  1.1076  33.497  1.1076  57.845  0.9580 57.845  0.9580 0.000000       0.000000  
1 1 1 2  0  33 o 41.832  1.0846 17.541  0.9061  17.541  0.9061  17.541  0.9061  41.832  1.0846 41.832  1.0846 0.000000       0.000000  
1 1 1 2  0  34 o 141.910 1.8244 201.749 5.1762  201.749 5.1762  201.749 5.1762  141.910 1.8244 141.910 1.8244 -0.000000      0.000000  
1 1 1 2  0  35 o 57.933  2.0683 33.747  2.3898  33.747  2.3898  33.747  2.3898  57.933  2.0683 57.933  2.0683 -0.000000      0.000000  
1 1 1 2  0  36 o 28.300  2.2210 8.1735  1.2419  8.1735  1.2419  8.1735  1.2419  28.300  2.2210 28.300  2.2210 0.000000       0.000000  
1 1 1 2  0  37 f 69.753  1.0352 48.718  1.4435  48.718  1.4435  48.718  1.4435  69.753  1.0352 69.753  1.0352 -0.000000      0.000000  
1 1 1 2  0  38 o 135.562 1.2857 184.044 3.4851  184.044 3.4851  184.044 3.4851  135.562 1.2857 135.562 1.2857 -0.000000      0.000000  
1 1 1 2  0  39 o 40.381  1.2537 16.376  1.0103  16.376  1.0103  16.376  1.0103  40.381  1.2537 40.381  1.2537 0.000000       0.000000  
1 1 1 2  0  40 o 25.845  1.6871 6.7840  0.8645  6.7840  0.8645  6.7840  0.8645  25.845  1.6871 25.845  1.6871 0.000000       0.000000  
1 1 1 2  0  41 o 31.525  1.4740 10.036  0.9250  10.036  0.9250  10.036  0.9250  31.525  1.4740 31.525  1.4740 0.000000       0.000000  
1 1 1 2  0  42 o 22.655  1.8800 5.2738  0.8405  5.2738  0.8405  5.2738  0.8405  22.655  1.8800 22.655  1.8800 -0.000000      0.000000  
1 1 1 2  0  43 o 41.024  1.2111 16.939  0.9918  16.939  0.9918  16.939  0.9918  41.024  1.2111 41.024  1.2111 -0.000000      0.000000  
1 1 1 2  0  44 o 36.034  1.2931 13.121  0.9293  13.121  0.9293  13.121  0.9293  36.034  1.2931 36.034  1.2931 0.000000       0.000000  
1 1 1 2  0  45 o 4.5941  3.0599 -0.1011 0.7264  -0.1011 0.7264  -0.1011 0.7264  4.5941  3.0599 4.5941  3.0599 0.000000       0.000000  
1 1 1 2  0  46 o 4.5657  3.0445 -0.0891 0.7241  -0.0891 0.7241  -0.0891 0.7241  4.5657  3.0445 4.5657  3.0445 0.000000       0.000000  
1 1 1 2  0  47 o 7.4086  3.8703 0.9124  0.7428  0.9124  0.7428  0.9124  0.7428  7.4086  3.8703 7.4086  3.8703 -0.000000      0.000000  
1 1 1 2  0  48 o 5.4581  3.5388 0.1957  0.8883  0.1957  0.8883  0.1957  0.8883  5.4581  3.5388 5.4581  3.5388 0.000000       0.000000  
1 1 1 2  0  49 o 5.4805  3.5735 0.2353  0.9217  0.2353  0.9217  0.2353  0.9217  5.4805  3.5735 5.4805  3.5735 0.000000       0.000000  
1 1 1 2  0  50 o 23.630  2.6597 6.3761  1.2295  6.3761  1.2295  6.3761  1.2295  23.630  2.6597 23.630  2.6597 -0.000000      0.000000  
1 1 1 2  1  0  o 680.830 10.688 4651.10 145.455 4651.10 145.455 4651.10 145.455 680.830 10.688 680.830 10.688 0.000000       0.000000  
1 1 1 2  1  1  o 281.112 1.5597 790.372 8.7683  786.906 12.316  793.935 12.487  280.487 2.1954 281.737 2.2160 -1.249390      3.119381  
1 1 1 2  1  2  o 241.716 1.4456 585.477 6.9566  571.924 10.275  596.949 9.4530  239.126 2.1484 244.306 1.9347 -5.180084      2.891103  
1 1 1 2  1  3  o 513.668 3.4685 2648.63 33.836  2665.45 41.820  2616.75 57.573  516.113 4.0515 511.223 5.6309 4.889862       6.936942  
1 1 1 2  1  4  o 400.733 2.2209 1606.32 17.798  1598.27 24.982  1614.61 25.362  399.715 3.1250 401.752 3.1565 -2.036530      4.441721  
1 1 1 2  1  5  f 163.580 0.9208 267.476 3.0108  271.207 4.3408  264.017 4.1795  164.679 1.3180 162.482 1.2862 2.197144       1.841525  
1 1 1 2  1  6  o 176.238 1.0212 311.148 3.5005  308.315 5.6388  312.925 4.4651  175.583 1.6057 176.893 1.2621 -1.310135      2.042359  
1 1 1 2  1  7  o 473.853 2.7201 2240.52 24.819  2267.56 41.212  2225.13 31.088  476.065 4.3284 471.641 3.2957 4.423279       5.440285  
1 1 1 2  1  8  o 425.228 2.3586 1808.72 20.058  1816.24 28.534  1801.37 28.201  426.102 3.3482 424.355 3.3228 1.746796       4.717193  
1 1 1 2  1  9  o 606.759 3.6355 3681.18 43.560  3710.28 67.282  3660.19 57.156  608.774 5.5260 604.744 4.7256 4.031067       7.271043  
1 1 1 2  1  10 o 443.060 2.4592 1962.32 21.767  2002.22 31.664  1926.58 29.971  447.321 3.5393 438.800 3.4152 8.521545       4.918333  
1 1 1 2  1  11 o 456.318 2.5335 2084.09 23.121  2078.82 32.586  2089.44 32.812  455.738 3.5750 456.898 3.5907 -1.160278      5.066974  
1 1 1 2  1  12 f 253.523 1.4230 642.503 7.2094  653.875 10.445  632.156 9.9635  255.662 2.0427 251.383 1.9817 4.279282       2.846025  
1 1 1 2  1  13 o 124.278 0.7395 154.435 1.8376  155.929 2.6294  153.009 2.5692  124.865 1.0529 123.691 1.0385 1.174507       1.478904  
1 1 1 2  1  14 o 107.977 0.6642 116.588 1.4343  115.866 2.0124  117.333 2.0448  107.638 0.9348 108.317 0.9439 -0.6789856     1.328442  
1 1 1 2  1  15 o 189.219 1.0840 358.078 4.1021  358.760 5.8182  357.405 5.7845  189.398 1.5360 189.040 1.5300 0.3581696      2.167944  
1 1 1 2  1  16 o 375.483 2.0941 1410.33 15.726  1407.12 22.173  1413.57 22.308  375.054 2.9559 375.912 2.9672 -0.8584595     4.188285  
1 1 1 2  1  17 o 578.274 4.5399 3349.00 52.505  3344.54 74.116  3353.49 74.393  577.889 6.4126 578.659 6.4280 -0.7701416     9.079726  
1 1 1 2  1  18 o 213.613 2.4497 454.590 10.418  475.733 15.634  437.705 13.971  218.059 3.5848 209.168 3.3397 8.890091       4.899489  
1 1 1 2  1  19 o 332.170 2.6355 1104.01 17.508  1103.21 24.732  1104.81 24.789  332.049 3.7242 332.291 3.7300 -0.2417297     5.270936  
1 1 1 2  1  20 o 437.371 2.4383 1913.76 21.325  1898.75 29.825  1929.47 30.502  435.619 3.4233 439.124 3.4730 -3.505707      4.876587  
1 1 1 2  1  21 o 130.136 0.8134 169.364 2.1169  168.942 2.9839  169.793 3.0038  129.973 1.1479 130.300 1.1526 -0.3268890     1.626727  
1 1 1 2  1  22 o 191.728 1.1207 367.640 4.2972  366.290 6.0438  369.021 6.1111  191.372 1.5791 192.084 1.5907 -0.7120209     2.241414  
1 1 1 2  1  23 o 220.291 1.2715 485.406 5.6020  486.224 7.9353  484.594 7.9096  220.476 1.7996 220.106 1.7968 0.3698425      2.543005  
1 1 1 2  1  24 o 163.688 0.9857 267.983 3.2269  269.192 4.5856  266.798 4.5418  164.053 1.3976 163.322 1.3904 0.7307434      1.971443  
1 1 1 2  1  25 o 258.474 1.4762 668.314 7.6300  674.030 10.915  662.853 10.670  259.553 2.1027 257.394 2.0726 2.158997       2.952492  
1 1 1 2  1  26 o 55.640  0.6452 30.950  0.7179  30.413  1.0020  31.516  1.0290  55.144  0.9085 56.135  0.9165 -0.9908638     1.290486  
1 1 1 2  1  27 o 106.635 0.7364 113.712 1.5703  115.043 2.2440  112.434 2.1981  107.246 1.0462 106.024 1.0366 1.222427       1.472789  
1 1 1 2  1  28 f 110.183 0.7537 121.438 1.6609  121.654 2.3562  121.224 2.3417  110.280 1.0683 110.085 1.0636 0.1948090      1.507475  
1 1 1 2  1  29 o 185.798 1.1064 345.492 4.1113  345.129 5.8062  345.856 5.8224  185.701 1.5633 185.896 1.5661 -0.1950836     2.212806  
1 1 1 2  1  30 f 29.501  0.9880 8.7923  0.5744  8.1706  0.8731  9.2667  0.7627  28.571  1.5279 30.432  1.2531 -1.860832      1.976050  
1 1 1 2  1  31 o 145.989 0.9195 213.325 2.6849  213.567 3.8047  213.085 3.7893  146.071 1.3023 145.907 1.2985 0.1645355      1.839089  
1 1 1 2  1  32 o 24.993  1.0209 6.2535  0.5103  6.1562  0.7165  6.3538  0.7270  24.796  1.4447 25.191  1.4429 -0.3948269     2.041869  
1 1 1 2  1  33 o 29.725  0.9273 8.8421  0.5495  9.8361  0.7895  7.9080  0.7653  31.347  1.2592 28.104  1.3615 3.242222       1.854590  
1 1 1 2  1  34 o 66.240  0.9750 43.946  1.2917  43.676  1.8328  44.213  1.8206  66.037  1.3877 66.443  1.3701 -0.4057770     1.950078  
1 1 1 2  1  35 o 59.278  1.2811 34.472  1.4037  37.210  2.5700  33.308  1.6757  60.892  2.1103 57.664  1.4530 3.228004       2.562146  
1 1 1 2  1  36 o 137.897 1.1770 190.376 3.1766  191.901 5.0500  189.377 4.0863  138.318 1.8255 137.476 1.4862 0.8425903      2.353975  
1 1 1 2  1  37 o 69.123  0.7319 47.818  1.0116  46.865  1.4125  48.821  1.4494  68.416  1.0323 69.829  1.0379 -1.412491      1.463832  
1 1 1 2  1  38 o 61.820  0.7495 38.268  0.9266  39.225  1.3238  37.348  1.2973  62.578  1.0577 61.062  1.0623 1.516426       1.499075  
1 1 1 2  1  39 o 63.802  0.7504 40.787  0.9575  40.884  1.3563  40.692  1.3521  63.877  1.0616 63.727  1.0608 0.1501160      1.500811  
1 1 1 2  1  40 o 27.141  1.1554 7.4216  0.6242  8.3365  0.8890  6.5323  0.8765  28.802  1.5433 25.480  1.7199 3.321655       2.310863  
1 1 1 2  1  41 o 31.608  1.1284 10.274  0.6965  8.8783  1.0612  11.330  0.9232  29.652  1.7893 33.564  1.3753 -3.911839      2.256785  
1 1 1 2  1  42 o 40.758  0.8671 16.678  0.7052  15.186  0.9749  18.315  1.0214  38.844  1.2549 42.671  1.1968 -3.827038      1.734103  
1 1 1 2  1  43 o 46.429  0.8124 21.710  0.7544  21.698  1.0627  21.723  1.0710  46.417  1.1447 46.442  1.1531 -0.2453995E-01 1.624818  
1 1 1 2  1  44 o 14.637  1.9126 2.3036  0.5417  1.7020  0.7441  2.9819  0.7902  12.369  3.0282 16.904  2.3371 -4.535089      3.825216  
1 1 1 2  1  45 o 17.655  1.5545 3.2698  0.5437  3.8103  0.7758  2.7481  0.7623  19.152  2.0254 16.158  2.3587 2.994123       3.108984  
1 1 1 2  1  46 o 7.1433  2.0906 0.1966  0.5089  0.5917  0.7158  -0.2075 0.7238  8.1072  3.1207 6.1793  2.7827 1.927895       4.181154  
1 1 1 2  1  47 o 6.5565  2.0519 -0.0405 0.5324  -0.0004 0.7541  -0.0804 0.7518  6.6435  2.9265 6.4694  2.8769 0.1740451      4.103811  
1 1 1 2  1  48 o 36.545  1.0966 13.972  0.8013  13.727  1.1212  14.229  1.1458  36.220  1.5477 36.870  1.5538 -0.6504097     2.193104  
1 1 1 2  1  49 o 7.4023  2.3904 0.0828  0.7572  0.3226  0.8910  -0.5406 1.4366  7.3780  3.2159 7.4265  3.5376 -0.4854870E-01 4.780889  
1 1 1 2  1  50 o 7.8286  2.4260 0.5492  0.7239  0.5332  1.0974  0.5616  0.9631  7.8988  3.4983 7.7584  3.3621 0.1403689      4.852019  
1 1 1 2  2  0  f 134.213 1.5260 180.209 4.0950  180.209 4.0950  180.209 4.0950  134.213 1.5260 134.213 1.5260 0.000000       0.000000  
1 1 1 2  2  1  o 488.779 3.8316 2390.50 37.429  2429.46 54.147  2354.85 51.796  492.582 5.4962 484.975 5.3401 7.606049       7.663224  
1 1 1 2  2  2  o 435.009 2.7853 1892.63 24.219  1868.46 33.617  1918.71 34.922  432.126 3.8898 437.892 3.9875 -5.765808      5.570532  
1 1 1 2  2  3  o 394.579 2.3640 1556.33 18.432  1549.60 24.234  1565.55 28.389  393.582 3.0787 395.577 3.5883 -1.995026      4.728000  
1 1 1 2  2  4  o 340.597 2.0445 1159.24 13.754  1167.61 21.223  1153.18 18.061  341.649 3.1059 339.545 2.6595 2.104065       4.088980  
1 1 1 2  2  5  o 142.026 0.8640 202.097 2.4488  208.665 3.3867  194.901 3.5451  144.449 1.1723 139.603 1.2697 4.845947       1.728099  
1 1 1 2  2  6  o 672.233 7.4471 0.0000  0.0000  ?       ?       4526.05 100.124 ?       ?      672.233 7.4471 ?              ?         
1 1 1 2  2  7  o 577.899 3.2006 3341.46 36.991  3355.30 52.636  3327.96 51.996  579.080 4.5448 576.719 4.5079 2.360657       6.401295  
1 1 1 2  2  8  o 248.669 1.4394 617.010 6.8967  623.769 11.432  613.141 8.6477  249.733 2.2888 247.605 1.7463 2.128036       2.878887  
1 1 1 2  2  9  o 240.106 1.3982 573.081 6.4189  588.482 10.869  564.833 7.9541  242.562 2.2405 237.649 1.6735 4.913269       2.796495  
1 1 1 2  2  10 o 196.923 1.1116 387.746 4.3768  384.053 6.1086  391.641 6.2742  195.960 1.5586 197.886 1.5853 -1.926132      2.223194  
1 1 1 2  2  11 o 249.253 1.3980 621.442 6.9690  620.129 9.8263  622.771 9.8854  248.988 1.9732 249.518 1.9809 -0.5296478     2.796002  
1 1 1 2  2  12 o 95.514  0.5944 91.226  1.1354  91.884  1.6193  90.590  1.5926  95.853  0.8447 95.176  0.8367 0.6774826      1.188889  
1 1 1 2  2  13 o 182.727 1.0445 333.597 3.8128  340.943 5.5523  327.042 5.2450  184.628 1.5037 180.826 1.4503 3.801804       2.089093  
1 1 1 2  2  14 o 131.517 0.7816 172.963 2.0555  174.159 2.9343  171.810 2.8803  131.963 1.1118 131.070 1.0988 0.8930969      1.563113  
1 1 1 2  2  15 o 229.945 1.3023 528.827 5.9888  530.476 8.5090  527.208 8.4304  230.301 1.8474 229.590 1.8360 0.7104187      2.604527  
1 1 1 2  2  16 o 647.616 3.5915 4196.94 46.504  4241.52 66.744  4154.88 64.831  650.951 5.1266 644.281 5.0313 6.670959       7.183044  
1 1 1 2  2  17 o 382.216 3.0161 1461.72 23.053  1470.82 32.892  1452.93 32.320  383.384 4.2898 381.048 4.2409 2.335876       6.032200  
1 1 1 2  2  19 o 425.745 3.0708 1811.36 25.532  1826.44 40.851  1801.69 32.707  427.161 4.7817 424.329 3.8540 2.832031       6.141510  
1 1 1 2  2  20 o 288.394 1.7532 833.201 10.047  843.253 13.512  820.768 15.027  290.348 2.3268 286.440 2.6231 3.907745       3.506375  
1 1 1 2  2  21 o 135.809 0.8392 184.451 2.2793  183.860 3.2077  185.054 3.2392  135.589 1.1829 136.029 1.1906 -0.4396973     1.678335  
1 1 1 2  2  22 o 123.808 0.7910 153.268 1.9582  154.838 2.7996  151.763 2.7401  124.429 1.1250 123.187 1.1121 1.241730       1.581921  
1 1 1 2  2  23 o 106.691 0.7862 113.605 1.6554  115.286 2.5664  112.408 2.1663  107.365 1.1952 106.018 1.0217 1.347092       1.572340  
1 1 1 2  2  24 o 176.370 1.0472 311.127 3.6936  309.928 5.1953  312.353 5.2521  176.027 1.4757 176.714 1.4861 -0.6869049     2.094309  
1 1 1 2  2  25 o 165.760 0.9970 274.650 3.3029  270.259 4.5734  279.437 4.7752  164.376 1.3911 167.143 1.4285 -2.766663      1.993938  
1 1 1 2  2  26 o 170.946 1.0242 292.279 3.5011  290.106 4.8985  294.548 5.0058  170.297 1.4382 171.595 1.4586 -1.298004      2.048401  
1 1 1 2  2  27 o 82.778  0.6636 68.527  1.0985  69.038  1.5665  68.032  1.5409  83.082  0.9428 82.474  0.9342 0.6070557      1.327214  
1 1 1 2  2  28 o 100.548 0.7777 100.889 1.5418  99.712  2.0126  102.561 2.3989  99.842  1.0079 101.253 1.1846 -1.410820      1.555344  
1 1 1 2  2  29 o 136.205 0.8673 185.610 2.3626  185.249 3.3336  185.975 3.3490  136.072 1.2250 136.338 1.2282 -0.2660828     1.734639  
1 1 1 2  2  30 f 190.104 1.1304 361.765 4.2977  362.986 6.1072  360.567 6.0490  190.421 1.6036 189.786 1.5936 0.6344757      2.260800  
1 1 1 2  2  31 o 66.959  0.6567 44.856  0.8794  44.905  1.2478  44.807  1.2395  66.995  0.9313 66.922  0.9261 0.7350159E-01  1.313371  
1 1 1 2  2  32 o 73.645  0.6717 54.224  0.9889  52.837  1.3738  55.716  1.4246  72.669  0.9452 74.622  0.9546 -1.952713      1.343360  
1 1 1 2  2  33 o 58.695  0.7325 34.336  0.8499  35.373  1.3139  33.589  1.1144  59.452  1.1050 57.939  0.9617 1.513168       1.464901  
1 1 1 2  2  34 o 52.436  1.0102 27.539  1.0594  27.871  1.5002  27.210  1.4961  52.750  1.4220 52.121  1.4352 0.6297150      2.020394  
1 1 1 2  2  35 o 107.536 1.0341 116.337 2.1821  113.193 3.4105  118.517 2.8393  106.281 1.6045 108.790 1.3049 -2.509033      2.068145  
1 1 1 2  2  36 o 12.103  2.5216 1.5055  0.6520  1.5697  0.9218  1.4413  0.9224  12.320  3.5480 11.887  3.5841 0.4329844      5.043218  
1 1 1 2  2  37 o 67.546  0.7332 45.647  0.9901  46.829  1.4262  44.547  1.3756  68.389  1.0427 66.703  1.0311 1.686241       1.466431  
1 1 1 2  2  38 o 27.874  1.1302 7.7965  0.6299  8.0614  0.8992  7.5412  0.8826  28.339  1.5864 27.408  1.6101 0.9312077      2.260340  
1 1 1 2  2  39 o 55.916  0.7693 31.328  0.8602  31.841  1.2245  30.828  1.2087  56.368  1.0862 55.464  1.0896 0.9039650      1.538512  
1 1 1 2  2  40 f 22.099  1.3707 4.9220  0.6058  4.9324  0.8616  4.9118  0.8518  22.121  1.9475 22.077  1.9292 0.4466057E-01  2.741302  
1 1 1 2  2  41 o 29.685  1.1739 9.0908  0.6806  7.5406  1.0186  10.341  0.9147  27.314  1.8647 32.056  1.4267 -4.742550      2.347841  
1 1 1 2  2  42 f 21.490  1.3668 4.6893  0.5873  4.6675  0.8224  4.7120  0.8391  21.442  1.9178 21.539  1.9479 -0.9702492E-01 2.733541  
1 1 1 2  2  43 o 23.408  1.2354 5.5720  0.5783  5.6128  0.8150  5.5305  0.8208  23.497  1.7343 23.318  1.7599 0.1786366      2.470861  
1 1 1 2  2  44 o 9.4371  2.2750 0.9104  0.5191  0.7185  0.7270  1.1099  0.7414  8.7479  3.1926 10.126  3.2420 -1.378295      4.550075  
1 1 1 2  2  45 o 9.7486  2.1878 0.9825  0.5239  1.5756  0.7317  0.3585  0.7505  11.815  3.0693 7.6826  3.1186 4.131959       4.375615  
1 1 1 2  2  46 o 10.418  2.1508 1.2088  0.5268  1.9377  0.7454  0.4814  0.7447  12.979  2.9396 7.8573  3.1404 5.121309       4.301559  
1 1 1 2  2  47 o 29.631  1.0732 9.0989  0.6350  8.4270  0.8869  9.8053  0.9095  28.482  1.5570 30.781  1.4774 -2.298306      2.146357  
1 1 1 2  2  48 o 8.9297  2.5356 0.8206  0.6804  0.8123  0.8710  0.8336  1.0899  8.7480  3.4269 9.1115  3.7381 -0.3634939     5.071230  
1 1 1 2  2  49 o 13.560  3.0910 2.9846  0.9598  3.0960  1.2066  2.7926  1.5840  14.513  4.0210 12.607  4.6955 1.906114       6.181976  
1 1 1 2  2  50 o 10.469  2.6129 1.7098  0.7301  1.0672  1.1383  2.1589  0.9516  8.8956  3.7474 12.042  3.6422 -3.146827      5.225814  
1 1 1 2  3  0  o 371.786 2.9169 1382.73 21.687  1382.73 21.687  1382.73 21.687  371.786 2.9169 371.786 2.9169 -0.000000      0.000000  
1 1 1 2  3  1  o 313.858 1.8844 984.710 11.691  981.289 15.390  989.378 17.977  313.220 2.4567 314.496 2.8580 -1.275848      3.768811  
1 1 1 2  3  2  o 271.502 1.5092 737.161 8.1941  732.011 11.479  742.511 11.700  270.535 2.1216 272.468 2.1471 -1.932983      3.018471  
1 1 1 2  3  3  o 364.562 2.1898 1326.60 15.728  1313.07 20.496  1345.99 24.530  362.315 2.8285 366.809 3.3438 -4.493622      4.379601  
1 1 1 2  3  4  o 334.652 2.0081 1119.80 13.290  1117.56 17.522  1122.84 20.392  334.263 2.6210 335.041 3.0431 -0.7774658     4.016251  
1 1 1 2  3  5  o 323.727 1.7978 1047.79 11.635  1061.17 16.739  1035.28 16.183  325.725 2.5696 321.729 2.5150 3.995819       3.595531  
1 1 1 2  3  6  o 240.266 1.5477 577.347 7.4371  576.164 10.486  578.544 10.549  240.018 2.1845 240.513 2.1931 -0.4950714     3.095388  
1 1 1 2  3  7  o 386.776 2.1464 1496.20 16.601  1505.86 23.692  1486.89 23.270  388.001 3.0531 385.550 3.0177 2.451019       4.292794  
1 1 1 2  3  8  o 76.623  0.5230 58.848  0.7995  56.094  1.1542  61.389  1.1085  74.895  0.7705 78.350  0.7074 -3.455467      1.045988  
1 1 1 2  3  9  o 115.920 0.7025 134.463 1.5813  134.027 2.5619  134.732 2.0098  115.767 1.1065 116.072 0.8658 -0.3051758     1.404943  
1 1 1 2  3  10 o 265.316 1.5354 703.163 7.8660  707.819 12.956  700.445 9.8992  266.001 2.4354 264.632 1.8704 1.369904       3.070736  
1 1 1 2  3  11 o 249.855 1.4519 623.261 6.9953  629.102 11.567  619.893 8.7836  250.766 2.3064 248.945 1.7642 1.820145       2.903709  
1 1 1 2  3  12 o 264.008 1.5310 696.780 7.8169  699.362 12.819  695.252 9.8629  264.383 2.4243 263.634 1.8706 0.7490845      3.062046  
1 1 1 2  3  13 o 229.951 1.2985 528.250 5.9631  540.915 8.7106  517.079 8.1805  232.541 1.8729 227.362 1.7990 5.178711       2.596963  
1 1 1 2  3  14 o 73.895  0.5198 54.598  0.7682  54.082  1.0771  55.133  1.0958  73.539  0.7324 74.250  0.7379 -0.7108612     1.039663  
1 1 1 2  3  15 o 405.810 2.2597 1647.44 18.338  1658.05 26.168  1637.20 25.707  407.093 3.2140 404.528 3.1774 2.564728       4.519480  
1 1 1 2  3  16 o 612.098 3.3957 3749.28 41.564  3775.99 59.376  3723.62 58.202  614.232 4.8333 609.964 4.7709 4.267456       6.791392  
1 1 1 2  3  17 o 408.672 3.9624 1667.27 30.335  1658.42 36.873  1685.81 53.360  407.081 4.5290 410.263 6.5032 -3.181274      7.924819  
1 1 1 2  3  18 o 183.719 1.5076 337.392 5.5362  342.829 7.9952  332.384 7.6734  185.139 2.1592 182.298 2.1046 2.841217       3.015250  
1 1 1 2  3  19 o 294.720 1.9172 868.871 11.301  867.318 15.939  870.440 16.024  294.455 2.7066 294.984 2.7161 -0.5293274     3.834457  
1 1 1 2  3  20 o 223.402 1.3878 497.403 6.0942  489.779 7.8900  508.677 9.5949  221.291 1.7827 225.512 2.1274 -4.220901      2.775566  
1 1 1 2  3  21 o 117.093 0.8190 136.566 1.8869  140.148 2.9635  134.123 2.4469  118.379 1.2517 115.808 1.0565 2.570885       1.637939  
1 1 1 2  3  22 f 108.097 0.7276 116.858 1.5730  116.725 2.2208  116.992 2.2282  108.035 1.0278 108.159 1.0301 -0.1236649     1.455132  
1 1 1 2  3  23 o 189.216 1.1111 358.103 4.2046  358.317 5.9529  357.890 5.9396  189.272 1.5726 189.159 1.5700 0.1128387      2.222125  
1 1 1 2  3  24 o 41.447  0.7275 17.181  0.6031  17.229  0.8496  17.132  0.8561  41.506  1.0235 41.389  1.0342 0.1170158      1.455056  
1 1 1 2  3  25 o 164.167 0.9890 269.500 3.2463  272.405 4.6566  266.754 4.5281  165.027 1.4109 163.307 1.3864 1.720062       1.978021  
1 1 1 2  3  26 o 192.315 1.1320 369.938 4.3532  366.783 6.0892  373.237 6.2259  191.477 1.5901 193.153 1.6117 -1.676163      2.264005  
1 1 1 2  3  27 o 96.347  0.6980 92.823  1.3448  91.724  1.8796  93.976  1.9248  95.763  0.9814 96.931  0.9929 -1.168159      1.396039  
1 1 1 2  3  28 o 67.412  0.6424 45.413  0.8656  46.592  1.2511  44.331  1.1988  68.250  0.9165 66.574  0.9003 1.676537       1.284790  
1 1 1 2  3  29 o 127.275 0.8286 162.004 2.1084  164.258 3.0289  159.885 2.9366  128.133 1.1820 126.417 1.1615 1.715981       1.657111  
1 1 1 2  3  30 o 144.164 0.9082 207.940 2.6180  209.882 3.7453  206.085 3.6609  144.821 1.2931 143.506 1.2755 1.314606       1.816322  
1 1 1 2  3  31 o 83.589  0.6844 69.907  1.1442  69.853  1.6152  69.961  1.6211  83.556  0.9665 83.621  0.9693 -0.6462097E-01 1.368879  
1 1 1 2  3  32 o 90.779  0.7066 82.399  1.2822  84.207  1.8513  80.733  1.7774  91.735  1.0091 89.824  0.9894 1.911201       1.413203  
1 1 1 2  3  33 o 69.721  0.6755 48.621  0.9417  47.753  1.3155  49.534  1.3487  69.082  0.9521 70.359  0.9584 -1.276291      1.350983  
1 1 1 2  3  34 o 67.225  0.9771 45.261  1.3136  45.590  1.8586  44.932  1.8570  67.470  1.3773 66.981  1.3862 0.4896240      1.954131  
1 1 1 2  3  35 o 121.187 1.0770 147.754 2.5727  143.428 3.9593  150.916 3.3846  119.624 1.6549 122.750 1.3787 -3.125931      2.153922  
1 1 1 2  3  36 o 57.058  0.8461 32.601  0.9655  32.771  1.3619  32.428  1.3689  57.209  1.1903 56.907  1.2027 0.3011780      1.692133  
1 1 1 2  3  37 o 58.780  0.7456 34.554  0.8760  33.170  1.2161  36.047  1.2629  57.557  1.0565 60.002  1.0524 -2.445129      1.491160  
1 1 1 2  3  38 o 27.535  1.1396 7.6094  0.6274  7.5030  0.8770  7.7210  0.8980  27.338  1.6040 27.732  1.6191 -0.3933315     2.279109  
1 1 1 2  3  39 o 12.103  2.2937 1.5361  0.5758  1.9320  0.8216  1.1540  0.8072  13.518  3.1028 10.688  3.3788 2.829761       4.587370  
1 1 1 2  3  40 o 53.523  0.7832 28.702  0.8380  29.816  1.2023  27.649  1.1687  54.533  1.1023 52.513  1.1128 2.020462       1.566349  
1 1 1 2  3  41 o 40.319  0.8800 16.335  0.7095  16.486  1.0097  16.187  0.9973  40.503  1.2465 40.134  1.2424 0.3689461      1.759916  
1 1 1 2  3  42 o 38.102  0.8971 14.573  0.6820  13.252  0.9391  16.047  0.9921  36.276  1.2944 39.929  1.2424 -3.653473      1.794156  
1 1 1 2  3  43 o 17.081  1.6057 3.0100  0.5470  3.2530  0.7720  2.7649  0.7752  17.797  2.1689 16.366  2.3683 1.430603       3.211392  
1 1 1 2  3  44 o 27.975  1.0846 7.9749  0.6068  7.9657  0.8544  7.9843  0.8620  27.961  1.5278 27.989  1.5398 -0.2853012E-01 2.169178  
1 1 1 2  3  45 o 24.823  1.1942 6.3317  0.5928  6.4145  0.8359  6.2479  0.8408  24.993  1.6722 24.653  1.7052 0.3396111      2.388338  
1 1 1 2  3  46 o 11.441  2.1866 1.5399  0.5375  2.0914  0.7551  0.9733  0.7653  13.502  2.8812 9.3795  3.2900 4.122403       4.373251  
1 1 1 2  3  47 o 6.0201  1.9289 -0.4877 0.5348  0.2559  0.7640  -1.2020 0.7488  7.2275  3.0586 4.8126  2.3510 2.414904       3.857771  
1 1 1 2  3  48 o 16.317  2.3271 3.4239  0.7256  4.0471  0.9452  2.5299  1.1321  18.994  2.4880 13.640  3.9333 5.354189       4.654136  
1 1 1 2  3  49 o 13.219  2.8044 2.5767  0.8228  3.2020  1.1797  1.9845  1.1480  14.963  3.9020 11.474  4.0290 3.488927       5.608799  
1 1 1 2  3  50 o 6.6911  2.1450 -0.0394 0.6428  0.5093  0.8930  -0.6293 0.9259  7.5331  3.2506 5.8491  2.7996 1.683982       4.290046  
1 1 1 2  4  0  o 148.460 1.1866 220.452 3.5229  220.452 3.5229  220.452 3.5229  148.460 1.1866 148.460 1.1866 0.000000       0.000000  
1 1 1 2  4  2  o 634.091 9.9545 4033.30 126.241 4033.30 126.241 ?       ?       634.091 9.9545 ?       ?      ?              ?         
1 1 1 2  4  3  o 295.720 1.6435 874.586 9.7197  870.067 13.646  879.239 13.848  294.945 2.3133 296.495 2.3353 -1.549957      3.287066  
1 1 1 2  4  4  f 72.905  0.4814 53.143  0.6956  53.088  0.9239  53.215  1.0571  72.861  0.6340 72.948  0.7245 -0.8677673E-01 0.9627680 
1 1 1 2  4  5  o 608.047 3.6374 3699.68 43.776  3701.77 66.904  3698.12 57.886  608.164 5.5005 607.929 4.7610 0.2356567      7.274752  
1 1 1 2  4  6  o 661.304 5.1847 4370.66 68.404  4506.50 100.942 4255.31 93.018  670.758 7.5244 651.850 7.1349 18.90802       10.36941  
1 1 1 2  4  7  o 139.597 0.8025 194.805 2.2396  192.372 3.1153  197.407 3.2218  138.695 1.1231 140.499 1.1466 -1.803207      1.604962  
1 1 1 2  4  8  o 68.623  0.4543 47.047  0.6229  46.042  0.8602  48.154  0.9033  67.854  0.6339 69.392  0.6509 -1.538528      0.9085383 
1 1 1 2  4  9  o 237.004 1.3302 561.685 6.3035  567.119 9.0341  556.529 8.7994  238.120 1.8970 235.887 1.8652 2.233063       2.660320  
1 1 1 2  4  10 o 70.674  0.5452 49.950  0.7706  49.917  1.0890  49.983  1.0905  70.650  0.7707 70.697  0.7712 -0.4680634E-01 1.090322  
1 1 1 2  4  11 o 240.427 1.4004 576.796 6.4870  583.635 10.757  572.888 8.1322  241.533 2.2267 239.320 1.6990 2.212540       2.800890  
1 1 1 2  4  12 o 171.485 1.0172 293.786 3.3720  295.445 5.5383  292.810 4.2508  171.865 1.6112 171.105 1.2422 0.7599640      2.034456  
1 1 1 2  4  13 o 247.509 1.4420 612.108 6.8954  615.522 11.339  610.105 8.6858  248.045 2.2858 246.972 1.7585 1.072647       2.883903  
1 1 1 2  4  14 o 313.795 1.8167 983.940 11.012  989.410 18.119  980.737 13.866  314.470 2.8808 313.121 2.2142 1.349152       3.633431  
1 1 1 2  4  15 o 514.217 2.9620 2637.46 29.282  2677.45 48.834  2615.01 36.589  517.200 4.7210 511.235 3.5785 5.964844       5.923967  
1 1 1 2  4  16 o 602.859 3.3463 3636.38 40.335  3673.71 57.852  3601.06 56.266  605.865 4.7743 599.853 4.6900 6.011902       6.692523  
1 1 1 2  4  17 o 356.803 3.9897 1274.47 28.467  1283.56 40.660  1265.73 39.868  358.048 5.6780 355.558 5.6064 2.490631       7.979423  
1 1 1 2  4  18 o 401.082 2.5860 1609.51 20.743  1606.38 29.231  1612.68 29.440  400.690 3.6476 401.474 3.6666 -0.7833252     5.171924  
1 1 1 2  4  19 o 311.463 2.0228 970.010 12.594  983.693 18.154  957.314 17.486  313.578 2.8946 309.348 2.8263 4.230347       4.045590  
1 1 1 2  4  20 o 216.893 1.3431 471.352 5.7941  478.906 7.8287  462.203 8.6160  218.820 1.7888 214.966 2.0040 3.854416       2.686288  
1 1 1 2  4  21 f 157.802 0.9477 248.937 2.9897  252.331 4.3045  245.773 4.1556  158.841 1.3550 156.764 1.3254 2.077332       1.895436  
1 1 1 2  4  22 o 148.659 0.9082 220.962 2.6995  223.318 3.8728  218.735 3.7648  149.430 1.2959 147.889 1.2729 1.541260       1.816437  
1 1 1 2  4  23 o 134.114 0.8448 179.885 2.2660  180.380 3.2207  179.400 3.1888  134.296 1.1991 133.931 1.1905 0.3651886      1.689674  
1 1 1 2  4  24 o 149.154 0.9159 222.480 2.7319  224.205 3.9030  220.823 3.8251  149.721 1.3034 148.588 1.2872 1.133026       1.831856  
1 1 1 2  4  25 o 144.752 0.8968 209.479 2.5951  212.615 3.7370  206.558 3.6064  145.798 1.2816 143.706 1.2548 2.091431       1.793584  
1 1 1 2  4  26 o 38.272  0.7450 14.635  0.5698  15.558  0.8190  13.770  0.7931  39.440  1.0383 37.104  1.0688 2.336037       1.490097  
1 1 1 2  4  27 o 85.284  0.6650 72.715  1.1339  73.945  1.6301  71.561  1.5783  85.983  0.9479 84.586  0.9330 1.397240       1.330042  
1 1 1 2  4  28 o 43.976  0.6901 19.343  0.6069  19.537  0.8622  19.153  0.8545  44.195  0.9755 43.758  0.9764 0.4367371      1.380176  
1 1 1 2  4  29 o 155.827 0.9593 242.938 2.9894  240.854 4.1867  245.105 4.2698  155.145 1.3493 156.508 1.3641 -1.362335      1.918664  
1 1 1 2  4  30 o 66.650  0.7090 44.389  0.9352  44.080  1.2339  44.806  1.4334  66.380  0.9294 66.920  1.0710 -0.5399094     1.418060  
1 1 1 2  4  31 o 53.162  0.6790 28.276  0.7219  28.112  1.0190  28.441  1.0228  53.007  0.9612 53.317  0.9592 -0.3097839     1.357918  
1 1 1 2  4  32 o 42.180  0.7441 17.803  0.6274  17.095  0.8821  18.527  0.8926  41.331  1.0672 43.029  1.0372 -1.697872      1.488186  
1 1 1 2  4  33 o 38.645  0.8030 14.932  0.6203  15.394  0.8963  14.508  0.8592  39.217  1.1427 38.073  1.1284 1.143734       1.605959  
1 1 1 2  4  34 o 16.817  2.6808 2.6220  0.8671  1.6720  1.0621  4.5208  1.5015  12.796  3.8433 20.837  3.7385 -8.040681      5.361692  
1 1 1 2  4  35 o 78.827  0.9311 61.630  1.4222  64.624  2.3444  59.886  1.7890  80.314  1.4595 77.340  1.1566 2.973221       1.862216  
1 1 1 2  4  36 f 79.498  0.8343 63.281  1.3265  63.827  1.8844  62.745  1.8676  79.838  1.1801 79.158  1.1797 0.6797791      1.668645  
1 1 1 2  4  37 o 36.546  0.9137 13.374  0.6673  14.136  0.9548  12.647  0.9331  37.564  1.2710 35.528  1.3131 2.035755       1.827486  
1 1 1 2  4  38 o 60.867  0.7432 37.109  0.9047  36.751  1.2747  37.473  1.2844  60.571  1.0523 61.163  1.0499 -0.5920448     1.486475  
1 1 1 2  4  39 o 15.822  1.9229 2.6317  0.5769  1.7361  0.8039  3.5826  0.8284  12.804  3.1556 18.841  2.1985 -6.037204      3.845897  
1 1 1 2  4  40 o 48.919  0.8026 23.984  0.7850  24.712  1.1270  23.297  1.0941  49.640  1.1352 48.198  1.1350 1.442879       1.605297  
1 1 1 2  4  41 o 42.286  0.8480 17.962  0.7169  17.331  1.0064  18.612  1.0215  41.530  1.2117 43.042  1.1867 -1.512020      1.695961  
1 1 1 2  4  42 o 26.739  1.1408 7.2357  0.6096  6.9094  0.8643  7.5586  0.8598  26.132  1.6537 27.347  1.5721 -1.215481      2.281696  
1 1 1 2  4  43 o 12.654  2.1518 1.7547  0.5386  1.6212  0.7596  1.8897  0.7638  12.150  3.1121 13.157  2.9724 -1.006725      4.303574  
1 1 1 2  4  44 o 28.753  1.0705 8.4160  0.6138  7.5763  0.8540  9.3134  0.8828  27.252  1.5669 30.255  1.4590 -3.002861      2.141009  
1 1 1 2  4  45 o 9.0357  2.2345 0.7915  0.5236  1.2163  0.7359  0.3558  0.7452  10.425  3.2130 7.6470  3.1063 2.777516       4.469044  
1 1 1 2  4  46 o 7.5151  2.1508 0.3041  0.5280  -0.1564 0.7405  0.7807  0.7532  6.3130  2.8298 8.7173  3.2398 -2.404359      4.301626  
1 1 1 2  4  47 o 14.194  1.9665 2.3196  0.5461  2.6765  0.7724  1.9628  0.7723  15.568  2.4807 12.819  3.0520 2.748910       3.932950  
1 1 1 2  4  48 o 16.488  2.2678 3.2077  0.7069  2.6920  0.8958  4.0589  1.1508  14.843  3.1169 18.132  3.2949 -3.289139      4.535559  
1 1 1 2  4  49 o 8.9105  2.6076 0.7716  0.7935  1.5635  1.1582  0.0710  1.0893  10.398  3.9785 7.4228  3.3718 2.975356       5.215172  
1 1 1 2  4  50 o 14.114  2.4100 2.7889  0.6728  2.8148  0.9298  2.7605  0.9748  14.319  3.3103 13.909  3.5035 0.4102077      4.820040  
1 1 1 2  5  0  o 514.680 4.6560 2650.45 47.918  2650.45 47.918  2650.45 47.918  514.680 4.6560 514.680 4.6560 0.000000       0.000000  
1 1 1 2  5  2  o 538.641 3.2167 2906.79 34.412  2935.71 46.156  2870.59 51.637  541.682 4.2604 535.601 4.8204 6.080322       6.433328  
1 1 1 2  5  3  o 52.321  0.3958 27.378  0.4133  25.180  0.5790  29.663  0.5903  50.180  0.5769 54.463  0.5419 -4.283821      0.7915286 
1 1 1 2  5  4  o 135.659 0.8412 183.811 2.2520  182.642 2.9489  185.445 3.4882  135.143 1.0910 136.175 1.2808 -1.032242      1.682481  
1 1 1 2  5  5  o 493.937 2.7377 2440.74 27.044  2448.16 38.409  2433.44 38.086  494.681 3.8822 493.193 3.8612 1.488098       5.475395  
1 1 1 2  5  6  o 266.751 1.4887 711.524 7.9407  705.534 11.096  717.814 11.369  265.600 2.0888 267.901 2.1218 -2.300964      2.977464  
1 1 1 2  5  7  o 179.097 1.0144 320.458 3.6294  327.261 5.2807  314.368 4.9967  180.896 1.4596 177.298 1.4091 3.598511       2.028803  
1 1 1 2  5  8  o 392.539 2.1815 1541.51 17.126  1536.09 24.091  1547.05 24.350  391.842 3.0741 393.235 3.0961 -1.393646      4.363000  
1 1 1 2  5  9  o 116.687 0.7432 136.354 1.7238  137.919 2.3205  134.427 2.5749  117.436 0.9880 115.938 1.1105 1.497200       1.486358  
1 1 1 2  5  10 o 116.124 0.7481 134.632 1.7151  133.457 2.2477  136.269 2.6535  115.519 0.9729 116.728 1.1366 -1.208847      1.496144  
1 1 1 2  5  11 o 292.362 1.6370 854.437 9.5625  871.071 13.887  839.439 13.187  295.064 2.3533 289.661 2.2762 5.402252       3.274005  
1 1 1 2  5  12 o 134.227 0.8549 179.659 2.2598  183.195 3.5346  177.215 2.9388  135.339 1.3058 133.115 1.1038 2.224167       1.709889  
1 1 1 2  5  13 o 63.339  0.5165 40.168  0.6494  39.720  0.9771  40.523  0.8691  63.022  0.7752 63.656  0.6827 -0.6340675     1.032936  
1 1 1 2  5  14 o 162.734 0.9774 264.788 3.0814  265.093 5.0274  264.605 3.8998  162.807 1.5440 162.661 1.1988 0.1458893      1.954711  
1 1 1 2  5  15 o 385.904 2.2301 1486.05 16.580  1503.60 27.494  1476.02 20.784  387.671 3.5461 384.138 2.7052 3.533691       4.460157  
1 1 1 2  5  16 o 324.814 2.3572 1053.48 14.939  1064.46 23.975  1046.52 19.100  326.180 3.6752 323.448 2.9526 2.732422       4.714306  
1 1 1 2  5  17 o 153.457 1.8094 235.544 5.5533  236.479 7.8884  234.627 7.8192  153.759 2.5652 153.156 2.5527 0.6030884      3.618894  
1 1 1 2  5  18 o 526.268 3.0242 2770.41 30.793  2776.68 50.419  2766.68 38.888  526.693 4.7864 525.843 3.6977 0.8496094      6.048325  
1 1 1 2  5  19 o 309.210 2.0095 956.453 12.426  959.929 17.668  953.051 17.480  309.766 2.8519 308.655 2.8317 1.110962       4.018929  
1 1 1 2  5  20 o 408.924 2.4662 1673.86 19.978  1677.27 26.506  1669.37 30.400  409.426 3.2370 408.422 3.7216 1.003967       4.932377  
1 1 1 2  5  21 o 223.813 1.2877 500.410 5.7563  512.284 8.3992  489.894 7.9046  226.313 1.8557 221.314 1.7858 4.999268       2.575391  
1 1 1 2  5  22 o 449.190 2.5079 2018.28 22.514  2051.56 32.581  1987.87 31.145  452.725 3.5983 445.654 3.4943 7.070587       5.015808  
1 1 1 2  5  23 o 282.055 1.6010 795.971 9.0313  796.098 12.779  795.844 12.765  282.078 2.2651 282.033 2.2631 0.4476929E-01  3.201949  
1 1 1 2  5  24 o 23.636  1.0795 5.5911  0.5100  5.3985  0.7236  5.7813  0.7190  23.232  1.5573 24.041  1.4954 -0.8098450     2.159048  
1 1 1 2  5  25 o 248.618 1.4241 618.453 7.0809  616.731 9.9789  620.199 10.049  248.270 2.0097 248.966 2.0182 -0.6964569     2.848153  
1 1 1 2  5  26 o 137.889 0.8670 190.185 2.3911  189.913 3.3787  190.458 3.3844  137.791 1.2260 137.988 1.2263 -0.1974640     1.734086  
1 1 1 2  5  27 o 47.451  0.6706 22.509  0.6363  23.088  0.9122  21.961  0.8879  48.045  0.9493 46.858  0.9474 1.187489       1.341201  
1 1 1 2  5  28 o 204.436 1.1993 418.316 4.9037  417.728 6.9226  418.908 6.9471  204.292 1.6943 204.580 1.6979 -0.2878418     2.398637  
1 1 1 2  5  29 o 70.127  0.6513 49.192  0.9134  49.127  1.2934  49.257  1.2901  70.080  0.9228 70.173  0.9192 -0.9251404E-01 1.302509  
1 1 1 2  5  30 o 63.899  0.6556 40.815  0.8375  41.814  1.2085  39.892  1.1616  64.650  0.9347 63.147  0.9197 1.503029       1.311293  
1 1 1 2  5  31 o 93.477  0.7118 87.417  1.3305  86.576  1.8654  88.289  1.8984  93.019  1.0027 93.934  1.0105 -0.9152527     1.423544  
1 1 1 2  5  32 o 46.113  0.7147 21.276  0.6591  21.609  0.9362  20.949  0.9282  46.471  1.0073 45.755  1.0143 0.7160149      1.429482  
1 1 1 2  5  33 o 82.983  0.7527 68.879  1.2368  69.215  1.8885  68.626  1.6367  83.156  1.1355 82.811  0.9882 0.3451538      1.505326  
1 1 1 2  5  34 o 93.860  1.4785 88.393  2.7755  88.241  3.9323  88.544  3.9181  93.779  2.0966 93.942  2.0854 -0.1626968     2.957100  
1 1 1 2  5  35 o 46.533  0.9042 21.686  0.8406  21.687  1.2170  21.685  1.1625  46.532  1.3077 46.534  1.2491 -0.1705170E-02 1.808363  
1 1 1 2  5  36 o 45.649  0.9160 20.877  0.8360  21.595  1.1862  20.168  1.1785  46.430  1.2775 44.868  1.3133 1.561749       1.832097  
1 1 1 2  5  37 o 48.417  0.7911 23.461  0.7658  24.274  1.0981  22.691  1.0685  49.233  1.1152 47.601  1.1223 1.632458       1.582177  
1 1 1 2  5  38 o 35.404  0.9360 12.566  0.6622  11.854  0.9276  13.305  0.9456  34.381  1.3490 36.428  1.2978 -2.047550      1.871945  
1 1 1 2  5  39 o 44.609  0.8304 19.954  0.7408  19.981  1.0441  19.926  1.0513  44.640  1.1694 44.578  1.1792 0.6242371E-01  1.660733  
1 1 1 2  5  40 o 28.212  1.0924 8.0054  0.6163  7.8636  0.8733  8.1460  0.8698  27.961  1.5617 28.462  1.5280 -0.5011787     2.184850  
1 1 1 2  5  41 o 28.891  1.1580 8.2256  0.6612  10.028  1.0294  6.9596  0.8627  31.523  1.6328 26.259  1.6426 5.263958       2.316040  
1 1 1 2  5  42 o 25.985  1.1360 6.8309  0.5900  6.5618  0.8327  7.1024  0.8363  25.465  1.6349 26.504  1.5776 -1.038929      2.271930  
1 1 1 2  5  43 o 13.539  1.9985 2.0057  0.5377  2.8178  0.7646  1.2108  0.7564  16.498  2.3172 10.580  3.2569 5.918063       3.997051  
1 1 1 2  5  44 o 5.9894  1.9177 -0.4466 0.5125  -0.9360 0.7238  0.0454  0.7258  5.1298  2.4601 6.8489  2.9424 -1.719089      3.835381  
1 1 1 2  5  45 o 6.2698  1.9443 -0.3694 0.5128  -1.1181 0.7234  0.3868  0.7270  4.8775  2.3658 7.6622  3.0861 -2.784670      3.888541  
1 1 1 2  5  46 o 34.984  0.9477 12.574  0.6629  12.802  0.9330  12.341  0.9420  35.318  1.3208 34.650  1.3593 0.6687889      1.895330  
1 1 1 2  5  47 o 8.2005  2.2474 0.6610  0.5290  0.7844  0.7350  0.5283  0.7621  8.5493  3.1957 7.8516  3.1608 0.6977253      4.494806  
1 1 1 2  5  48 o 10.033  2.6393 1.2400  0.6928  1.0316  0.8836  1.5726  1.1162  9.2866  3.4974 10.780  3.9536 -1.493332      5.278562  
1 1 1 2  5  49 o 12.257  2.6840 2.1613  0.8059  1.1007  1.1401  3.2202  1.1392  9.3346  3.8254 15.180  3.7658 -5.845206      5.367925  
1 1 1 2  5  50 o 7.3263  2.2759 0.4048  0.6388  0.2894  0.8557  0.5501  0.9602  6.9866  3.0924 7.6659  3.3400 -0.6793122     4.551731  
1 1 1 2  6  1  o 724.285 11.367 5264.86 164.662 5264.86 164.662 ?       ?       724.285 11.367 ?       ?      ?              ?         
1 1 1 2  6  2  f 578.558 3.9587 3327.82 42.546  3290.45 51.257  3410.62 76.290  573.463 4.4690 583.654 6.5356 -10.19135      7.917462  
1 1 1 2  6  3  o 278.254 1.5525 774.219 8.6380  780.975 12.365  767.779 12.073  279.440 2.2124 277.069 2.1786 2.370209       3.104998  
1 1 1 2  6  4  o 121.096 0.7071 146.627 1.7122  145.552 2.3985  147.745 2.4451  120.643 0.9940 121.549 1.0058 -0.9055252     1.414133  
1 1 1 2  6  5  o 289.700 1.6563 843.200 9.4077  859.315 12.219  819.745 14.742  293.119 2.0843 286.280 2.5748 6.839081       3.312686  
1 1 1 2  6  6  o 424.749 2.5496 1803.55 21.397  1795.58 28.126  1814.51 32.966  423.652 3.3195 425.846 3.8707 -2.194550      5.099133  
1 1 1 2  6  7  o 259.743 1.4988 675.824 7.5657  679.140 9.6350  670.492 12.218  260.582 1.8488 258.904 2.3596 1.677734       2.997636  
1 1 1 2  6  8  o 277.695 1.5527 771.369 8.6235  771.942 12.208  770.799 12.183  277.798 2.1972 277.592 2.1945 0.2056580      3.105403  
1 1 1 2  6  9  o 271.427 1.5202 736.842 8.2507  730.537 11.525  743.471 11.817  270.237 2.1324 272.617 2.1673 -2.380127      3.040472  
1 1 1 2  6  10 o 102.470 0.6294 105.008 1.2898  105.283 1.8291  104.735 1.8190  102.604 0.8914 102.337 0.8887 0.2674637      1.258715  
1 1 1 2  6  11 o 139.112 0.8177 193.502 2.2744  195.382 3.2592  191.717 3.1755  139.770 1.1659 138.454 1.1468 1.316757       1.635377  
1 1 1 2  6  12 o 65.945  0.5534 43.489  0.7299  43.621  1.0362  43.358  1.0283  66.044  0.7845 65.845  0.7808 0.1989517      1.106818  
1 1 1 2  6  13 o 164.566 0.9852 270.716 3.1403  271.398 5.1291  270.307 3.9718  164.730 1.5568 164.403 1.2079 0.3267212      1.970480  
1 1 1 2  6  14 o 118.498 0.7460 140.794 1.7251  138.721 2.7503  142.138 2.2151  117.776 1.1676 119.220 0.9290 -1.443130      1.492075  
1 1 1 2  6  15 o 578.356 3.3233 3342.07 37.079  3368.50 61.231  3326.76 46.593  580.099 5.2776 576.613 4.0402 3.486633       6.646583  
1 1 1 2  6  16 o 446.385 4.9770 1992.21 44.327  2052.86 65.366  1940.57 60.313  452.641 7.2206 440.130 6.8518 12.51056       9.954058  
1 1 1 2  6  17 o 222.107 2.1615 497.742 9.2696  476.811 15.075  510.468 11.755  218.309 3.4526 225.905 2.6017 -7.596603      4.323094  
1 1 1 2  6  18 o 738.253 4.2396 5449.15 60.376  5495.22 99.725  5422.50 75.860  740.560 6.7331 735.946 5.1539 4.613892       8.479179  
1 1 1 2  6  19 o 83.453  0.7761 68.366  1.2012  73.050  2.1813  66.328  1.4390  85.466  1.2761 81.440  0.8835 4.025795       1.552111  
1 1 1 2  6  20 o 180.668 1.1456 326.945 4.1158  321.750 6.1322  331.203 5.5523  179.359 1.7095 181.978 1.5255 -2.618820      2.291200  
1 1 1 2  6  21 o 590.116 3.4084 3471.79 38.575  3542.90 64.767  3432.69 48.022  594.656 5.4457 585.576 4.1004 9.080566       6.816841  
1 1 1 2  6  22 f 417.032 2.4096 1740.61 19.459  1741.61 31.779  1740.02 24.613  417.077 3.8097 416.986 2.9513 0.9100342E-01  4.819143  
1 1 1 2  6  23 o 385.870 2.1638 1489.78 16.690  1510.55 24.061  1470.53 23.171  388.456 3.0970 383.285 3.0226 5.170776       4.327578  
1 1 1 2  6  24 o 168.516 1.0102 283.898 3.4029  288.303 4.9071  279.817 4.7231  169.774 1.4452 167.258 1.4119 2.516327       2.020416  
1 1 1 2  6  25 o 61.649  0.6418 37.944  0.7906  39.604  1.1488  36.451  1.0897  62.927  0.9128 60.371  0.9025 2.556419       1.283644  
1 1 1 2  6  26 o 46.622  0.6766 21.739  0.6309  21.784  0.8994  21.696  0.8851  46.669  0.9636 46.575  0.9502 0.9418488E-01  1.353281  
1 1 1 2  6  27 o 119.776 0.7897 143.496 1.8915  142.476 2.6561  144.547 2.6944  119.344 1.1128 120.208 1.1207 -0.8639908     1.579332  
1 1 1 2  6  28 o 115.146 0.7766 132.638 1.7884  132.270 2.5224  133.010 2.5360  114.986 1.0969 115.307 1.0997 -0.3209686     1.553189  
1 1 1 2  6  29 o 167.911 1.0192 282.164 3.4228  282.133 4.8447  282.194 4.8364  167.902 1.4427 167.920 1.4401 -0.1818848E-01 2.038449  
1 1 1 2  6  30 o 126.616 0.8315 160.385 2.1050  158.478 2.9375  162.397 3.0178  125.843 1.1671 127.388 1.1845 -1.545227      1.662904  
1 1 1 2  6  31 o 42.404  0.7365 17.991  0.6246  17.826  0.8785  18.161  0.8881  42.207  1.0407 42.602  1.0423 -0.3952026     1.472939  
1 1 1 2  6  32 f 97.268  0.7296 94.664  1.4193  93.942  1.9922  95.408  2.0225  96.892  1.0281 97.644  1.0357 -0.7526169     1.459278  
1 1 1 2  6  33 o 77.669  0.8019 60.378  1.2456  61.500  1.7721  59.282  1.7511  78.383  1.1304 76.956  1.1378 1.427025       1.603841  
1 1 1 2  6  34 f 82.006  1.2376 67.215  1.9325  66.782  2.3881  68.035  3.2894  81.654  1.4624 82.358  1.9970 -0.7042999     2.475196  
1 1 1 2  6  35 o 63.840  0.7142 40.785  0.9118  39.998  1.2791  41.598  1.3001  63.214  1.0117 64.466  1.0083 -1.251865      1.428385  
1 1 1 2  6  36 o 48.988  1.0098 23.843  0.9723  25.167  1.5414  22.968  1.2530  50.098  1.5384 47.877  1.3086 2.220833       2.019640  
1 1 1 2  6  37 o 39.349  0.8800 15.507  0.6921  16.349  0.9895  14.701  0.9683  40.395  1.2248 38.303  1.2640 2.092499       1.760024  
1 1 1 2  6  38 o 25.732  1.1859 6.6519  0.6103  6.7280  0.8626  6.5756  0.8636  25.880  1.6664 25.584  1.6879 0.2963867      2.371888  
1 1 1 2  6  39 o 8.8316  2.2878 0.5438  0.5585  1.0644  0.8015  0.0524  0.7787  10.359  3.3751 7.3047  3.0894 3.053790       4.575584  
1 1 1 2  6  40 o 24.003  1.2348 5.8055  0.5923  6.1295  0.8454  5.4931  0.8301  24.664  1.7138 23.341  1.7782 1.322386       2.469618  
1 1 1 2  6  41 o 10.981  2.2652 1.2707  0.5469  0.8413  0.7870  1.6718  0.7606  9.4862  3.3354 12.476  3.0660 -2.990112      4.530447  
1 1 1 2  6  42 o 27.851  1.0792 7.8387  0.6011  7.6995  0.8440  7.9819  0.8562  27.600  1.5290 28.103  1.5234 -0.5026875     2.158316  
1 1 1 2  6  43 o 44.191  0.8186 19.706  0.7231  20.586  1.0332  18.862  1.0125  45.161  1.1439 43.220  1.1713 1.941349       1.637223  
1 1 1 2  6  44 o 20.690  1.3572 4.4342  0.5570  5.1094  0.7924  3.7748  0.7831  22.298  1.7768 19.081  2.0521 3.217770       2.714456  
1 1 1 2  6  45 o 22.609  1.2659 5.2847  0.5704  4.7312  0.7965  5.8675  0.8173  21.362  1.8643 23.855  1.7130 -2.493465      2.531773  
1 1 1 2  6  46 o 13.402  2.0326 2.0804  0.5447  2.8076  0.7813  1.3929  0.7598  16.029  2.4372 10.774  3.2536 5.254502       4.065195  
1 1 1 2  6  47 o 7.6457  2.2061 0.4492  0.5398  0.2194  0.7585  0.6850  0.7683  7.0362  3.0149 8.2551  3.2216 -1.218915      4.412289  
1 1 1 2  6  48 o 8.3837  2.6625 -0.0705 0.9013  -0.8678 1.1166  1.4198  1.5266  6.4204  3.0734 10.347  4.3485 -3.926682      5.324944  
1 1 1 2  6  49 o 11.868  2.6879 1.9445  0.7246  2.8450  1.1622  1.3717  0.9268  13.805  3.9865 9.9304  3.6066 3.874838       5.375790  
1 1 1 2  6  50 o 8.0748  2.3601 0.7194  0.6591  1.3178  0.9230  0.0969  0.9415  9.3529  3.5596 6.7966  3.1000 2.556320       4.720215  
1 1 1 2  7  0  o 567.996 4.4518 3227.77 50.565  3227.77 50.565  3227.77 50.565  567.996 4.4518 567.996 4.4518 0.000000       0.000000  
1 1 1 2  7  1  o 574.649 3.4424 3304.00 39.142  3300.20 51.706  3309.09 59.907  574.293 4.5017 575.004 5.2092 -0.7114868     6.884861  
1 1 1 2  7  2  o 729.939 6.6536 5317.58 83.176  5293.67 95.431  5393.17 169.663 727.073 6.5627 732.806 11.576 -5.733032      13.30712  
1 1 1 2  7  3  o 58.842  0.4523 34.500  0.5252  33.883  0.6861  35.373  0.8163  58.209  0.5893 59.475  0.6863 -1.265736      0.9045633 
1 1 1 2  7  4  o 110.958 0.6614 123.008 1.4664  125.581 2.1290  120.686 2.0228  112.061 0.9499 109.855 0.9206 2.206001       1.322842  
1 1 1 2  7  5  o 353.543 2.2728 1250.47 16.070  1248.51 22.672  1252.46 22.783  353.264 3.2089 353.821 3.2196 -0.5574341     4.545602  
1 1 1 2  7  6  o 248.405 1.5008 618.259 7.4168  606.282 11.012  628.205 10.034  246.196 2.2363 250.614 2.0020 -4.417908      3.001510  
1 1 1 2  7  7  o 155.575 0.9701 241.676 2.9775  239.738 3.8950  244.400 4.6184  154.827 1.2578 156.322 1.4772 -1.494965      1.940194  
1 1 1 2  7  8  o 117.315 0.7174 138.522 1.6562  142.975 2.1771  132.404 2.5518  119.568 0.9104 115.062 1.1089 4.506828       1.434733  
1 1 1 2  7  9  o 283.041 1.6414 800.107 8.9616  796.225 11.259  806.820 14.804  282.124 1.9954 283.959 2.6068 -1.834839      3.282784  
1 1 1 2  7  10 o 103.533 0.8050 107.128 1.6637  116.464 2.3882  98.325  2.3190  107.912 1.1066 99.153  1.1694 8.759384       1.609953  
1 1 1 2  7  11 o 207.159 1.1773 429.165 4.8770  425.471 6.8174  433.036 6.9797  206.246 1.6527 208.071 1.6772 -1.824692      2.354694  
1 1 1 2  7  12 o 115.637 0.7071 133.673 1.6347  131.868 2.2750  135.601 2.3504  114.830 0.9906 116.444 1.0093 -1.613785      1.414167  
1 1 1 2  7  13 o 151.767 0.8927 230.346 2.7095  230.921 3.8459  229.779 3.8178  151.955 1.2655 151.579 1.2593 0.3761444      1.785319  
1 1 1 2  7  14 o 379.342 2.1876 1438.23 16.042  1444.51 26.336  1434.53 20.227  379.982 3.4655 378.702 2.6706 1.280457       4.375111  
1 1 1 2  7  15 o 142.254 1.0877 202.987 3.0557  206.382 4.0335  198.415 4.6813  143.655 1.4039 140.853 1.6618 2.802216       2.175409  
1 1 1 2  7  16 o 308.843 3.4649 954.511 21.397  945.559 29.866  963.952 30.669  307.358 4.8584 310.328 4.9414 -2.969971      6.929758  
1 1 1 2  7  17 o 285.436 1.7410 814.216 9.8210  819.636 15.121  810.261 12.916  286.252 2.6412 284.621 2.2690 1.631104       3.481982  
1 1 1 2  7  18 o 438.059 2.5232 1919.25 21.387  1923.57 35.013  1916.68 27.012  438.418 3.9931 437.699 3.0857 0.7184143      5.046410  
1 1 1 2  7  19 o 340.122 2.3550 1151.40 14.936  1174.45 26.563  1140.74 18.061  342.561 3.8771 337.683 2.6742 4.878174       4.709961  
1 1 1 2  7  20 o 253.589 1.4877 644.684 7.3521  636.793 11.772  649.731 9.4137  252.306 2.3329 254.872 1.8467 -2.565704      2.975392  
1 1 1 2  7  21 o 500.511 2.8787 2508.85 27.929  2504.55 45.472  2511.45 35.391  500.095 4.5463 500.927 3.5326 -0.8317261     5.757474  
1 1 1 2  7  22 o 151.708 0.9636 229.122 2.8115  234.074 4.6918  226.347 3.5120  152.978 1.5335 150.439 1.1672 2.539276       1.927183  
1 1 1 2  7  23 o 185.472 1.1326 344.175 4.0750  343.774 6.6225  344.419 5.1695  185.379 1.7862 185.565 1.3929 -0.1864014     2.265111  
1 1 1 2  7  24 f 190.394 1.1623 362.007 4.2747  365.005 7.0371  360.253 5.3813  191.009 1.8421 189.779 1.4178 1.230438       2.324521  
1 1 1 2  7  25 o 97.211  0.7312 94.614  1.3828  94.094  2.2281  94.940  1.7636  96.992  1.1486 97.431  0.9051 -0.4388657     1.462320  
1 1 1 2  7  26 o 40.415  0.7555 16.312  0.5922  16.441  0.9653  16.235  0.7499  40.542  1.1905 40.289  0.9307 0.2534294      1.511087  
1 1 1 2  7  27 o 56.186  0.6801 31.422  0.7415  32.209  1.2117  30.951  0.9375  56.744  1.0677 55.628  0.8427 1.115589       1.360181  
1 1 1 2  7  28 o 71.860  0.6488 51.555  0.9313  53.580  1.3589  49.762  1.2787  73.188  0.9284 70.532  0.9065 2.655441       1.297544  
1 1 1 2  7  29 o 96.715  0.7139 93.578  1.3809  93.739  1.9547  93.417  1.9511  96.798  1.0097 96.632  1.0096 0.1661682      1.427835  
1 1 1 2  7  30 o 71.998  0.6596 51.859  0.9498  51.358  1.3378  52.369  1.3488  71.647  0.9336 72.349  0.9321 -0.7019958     1.319300  
1 1 1 2  7  31 o 82.415  0.6849 67.836  1.1276  70.509  1.6439  65.461  1.5495  83.945  0.9792 80.885  0.9579 3.060051       1.369763  
1 1 1 2  7  32 o 114.671 0.7933 131.465 1.8179  128.432 2.5103  134.810 2.6362  113.283 1.1080 116.060 1.1357 -2.776733      1.586652  
1 1 1 2  7  33 o 50.064  0.9620 25.454  0.9409  26.991  1.2290  23.279  1.4624  51.924  1.1835 48.204  1.5169 3.719379       1.923971  
1 1 1 2  7  34 o 25.186  1.9219 6.1177  0.9332  5.4683  1.1511  7.3629  1.5941  23.329  2.4672 27.042  2.9474 -3.713692      3.843752  
1 1 1 2  7  35 o 20.590  1.3960 4.3033  0.5649  3.3850  0.7986  5.2229  0.7991  18.359  2.1749 22.822  1.7507 -4.463158      2.792029  
1 1 1 2  7  36 o 137.985 1.0546 190.704 2.9079  195.174 4.2195  186.661 4.0131  139.518 1.5122 136.451 1.4705 3.066650       2.109290  
1 1 1 2  7  37 o 37.587  0.8927 14.153  0.6708  14.754  0.9593  13.578  0.9384  38.368  1.2502 36.806  1.2748 1.562313       1.785470  
1 1 1 2  7  38 o 29.940  1.0480 9.0000  0.6273  8.7821  0.8902  9.2150  0.8842  29.578  1.5048 30.301  1.4589 -0.7238083     2.095948  
1 1 1 2  7  39 o 41.713  0.8516 17.443  0.7102  18.067  1.0158  16.848  0.9933  42.442  1.1967 40.984  1.2118 1.458351       1.703107  
1 1 1 2  7  40 o 17.903  1.7110 3.3694  0.5676  2.1944  0.7898  4.6242  0.8162  14.413  2.8409 21.393  1.9076 -6.979720      3.421918  
1 1 1 2  7  41 o 32.050  0.9945 10.350  0.6363  9.5457  0.8907  11.188  0.9094  30.772  1.4473 33.329  1.3643 -2.556826      1.989003  
1 1 1 2  7  42 f 14.032  2.0040 2.1135  0.5428  1.9122  0.7613  2.3217  0.7740  13.305  2.9395 14.758  2.7247 -1.452396      4.008082  
1 1 1 2  7  43 o 31.570  0.9789 10.110  0.6180  9.9439  0.8644  10.283  0.8838  31.307  1.3806 31.834  1.3881 -0.5269470     1.957770  
1 1 1 2  7  44 o 38.354  0.8884 14.921  0.6815  14.948  0.9622  14.894  0.9654  38.390  1.2531 38.318  1.2597 0.7197952E-01  1.776869  
1 1 1 2  7  45 f 8.2398  2.1845 0.5282  0.5209  1.0536  0.7426  0.0192  0.7309  9.7564  3.2487 6.7232  2.9215 3.033204       4.369091  
1 1 1 2  7  46 o 25.500  1.1727 6.7847  0.5979  6.5906  0.8434  6.9809  0.8479  25.121  1.6786 25.880  1.6382 -0.7593861     2.345500  
1 1 1 2  7  47 o 16.277  1.8805 3.0763  0.5852  2.6868  0.8713  3.3964  0.7899  14.962  3.0174 17.592  2.2449 -2.629498      3.760929  
1 1 1 2  7  48 o 8.6619  2.7917 0.0859  1.1111  1.3820  1.6060  -1.1038 1.5388  10.122  4.3634 7.2019  3.4836 2.919975       5.583407  
1 1 1 2  7  49 o 8.2013  2.1746 0.5957  0.5955  -0.6492 0.9022  1.5564  0.7926  5.8080  2.7760 10.595  3.3480 -4.786505      4.349203  
1 1 1 2  7  50 o 12.927  2.2389 2.3360  0.6687  1.0479  0.9078  3.8642  0.9888  8.5548  3.4473 17.300  2.8577 -8.745285      4.477720  
1 1 1 2  8  0  f 210.063 1.6784 441.376 7.0504  441.376 7.0504  441.376 7.0504  210.063 1.6784 210.063 1.6784 -0.000000      0.000000  
1 1 1 2  8  1  o 227.723 1.2819 518.627 5.8379  520.550 8.2985  516.744 8.2143  228.140 1.8187 227.305 1.8069 0.8352509      2.563708  
1 1 1 2  8  2  o 410.105 2.2794 1682.57 18.695  1677.93 26.334  1687.29 26.545  409.535 3.2151 410.674 3.2319 -1.139252      4.558699  
1 1 1 2  8  3  o 352.083 1.9608 1239.63 13.801  1254.58 19.848  1225.64 19.204  354.135 2.8024 350.030 2.7431 4.104858       3.921505  
1 1 1 2  8  4  o 144.789 0.8403 209.640 2.4331  210.735 3.4654  208.576 3.4170  145.162 1.1936 144.416 1.1830 0.7455139      1.680583  
1 1 1 2  8  5  o 188.964 1.1565 357.875 4.3561  367.466 5.9683  346.942 6.3724  191.680 1.5568 186.247 1.7107 5.432556       2.313084  
1 1 1 2  8  6  o 355.126 1.9801 1261.78 14.063  1267.35 20.013  1256.35 19.764  355.899 2.8116 354.353 2.7888 1.545593       3.960105  
1 1 1 2  8  7  o 89.978  0.5746 80.954  1.0339  81.675  1.4747  80.257  1.4499  90.372  0.8159 89.584  0.8092 0.7874680      1.149137  
1 1 1 2  8  8  o 55.220  0.4555 30.438  0.4853  30.283  0.6099  30.706  0.8012  55.029  0.5542 55.412  0.7230 -0.3827782     0.9109414 
1 1 1 2  8  9  o 221.664 1.3000 490.289 5.5508  487.033 6.9572  495.991 9.2074  220.663 1.5764 222.665 2.0676 -2.001801      2.599989  
1 1 1 2  8  10 o 109.896 0.7337 120.556 1.5920  119.390 2.0865  122.182 2.4630  109.261 0.9548 110.530 1.1142 -1.269012      1.467328  
1 1 1 2  8  11 o 203.036 1.2045 409.940 4.6805  404.265 5.8077  420.454 7.9055  201.049 1.4444 205.024 1.9279 -3.974731      2.408971  
1 1 1 2  8  12 o 208.342 1.2199 436.053 4.9807  444.099 6.4615  424.273 7.8183  210.724 1.5332 205.960 1.8980 4.763901       2.439885  
1 1 1 2  8  13 o 171.044 1.0696 292.817 3.6314  294.499 4.8543  290.680 5.4723  171.603 1.4144 170.485 1.6049 1.118042       2.139235  
1 1 1 2  8  14 o 417.686 2.5113 1746.43 20.795  1737.59 31.525  1753.23 27.669  416.737 3.7824 418.634 3.3046 -1.896912      5.022673  
1 1 1 2  8  15 o 246.610 2.4316 604.916 11.171  618.093 19.912  598.864 13.495  248.538 4.0059 244.681 2.7577 3.856979       4.863286  
1 1 1 2  8  16 o 89.996  0.9850 82.312  1.6102  77.837  2.9431  84.223  1.9236  88.220  1.6681 91.771  1.0481 -3.550690      1.969988  
1 1 1 2  8  17 o 395.941 2.2880 1566.02 17.487  1577.58 28.831  1559.30 21.996  397.071 3.6304 394.811 2.7856 2.260223       4.575968  
1 1 1 2  8  18 o 113.971 0.8712 129.967 1.8009  129.754 3.3467  130.053 2.1365  113.903 1.4691 114.038 0.9368 -0.1350479     1.742353  
1 1 1 2  8  19 o 383.504 2.6435 1466.38 18.961  1487.60 33.485  1456.36 23.004  385.485 4.3433 381.524 3.0148 3.961273       5.287088  
1 1 1 2  8  20 o 234.042 1.3942 545.336 6.2626  556.922 10.500  538.938 7.8024  235.955 2.2250 232.130 1.6806 3.825348       2.788378  
1 1 1 2  8  21 o 216.250 1.2976 466.257 5.4012  473.297 8.9819  462.269 6.7601  217.517 2.0646 214.983 1.5722 2.533920       2.595128  
1 1 1 2  8  22 o 197.970 1.1972 392.234 4.5973  391.243 7.4717  392.837 5.8320  197.761 1.8891 198.178 1.4714 -0.4173584     2.394493  
1 1 1 2  8  23 o 31.907  0.8739 10.134  0.5439  10.399  0.8770  9.9685  0.6933  32.243  1.3600 31.571  1.0980 0.6726208      1.747890  
1 1 1 2  8  24 o 14.459  1.8361 2.3558  0.4819  1.4373  0.7747  2.9354  0.6154  11.788  3.2029 17.129  1.7964 -5.340670      3.672271  
1 1 1 2  8  25 o 198.485 1.2037 394.326 4.6370  393.515 7.5247  394.823 5.8878  198.308 1.8972 198.663 1.4818 -0.3540192     2.407340  
1 1 1 2  8  26 o 77.047  0.6736 59.638  1.0159  58.061  1.5999  60.703  1.3150  76.188  1.0499 77.906  0.8440 -1.717545      1.347106  
1 1 1 2  8  27 o 148.343 0.9581 219.292 2.7388  223.491 4.5468  216.902 3.4310  149.442 1.5213 147.245 1.1651 2.197540       1.916151  
1 1 1 2  8  28 o 114.622 0.8080 130.945 1.7875  133.335 2.9556  129.566 2.2445  115.437 1.2802 113.808 0.9861 1.629822       1.615935  
1 1 1 2  8  29 o 50.221  0.7098 25.303  0.6935  24.930  1.1150  25.538  0.8856  49.916  1.1169 50.526  0.8764 -0.6106682     1.419660  
1 1 1 2  8  30 o 72.985  0.6940 53.318  0.9862  53.208  1.5868  53.387  1.2589  72.919  1.0880 73.051  0.8617 -0.1314316     1.387920  
1 1 1 2  8  31 o 104.118 0.7890 107.058 1.5694  113.276 2.6799  103.813 1.9361  106.377 1.2596 101.859 0.9504 4.517914       1.577945  
1 1 1 2  8  32 o 68.794  0.7178 47.449  0.9593  46.982  1.5497  47.740  1.2214  68.513  1.1310 69.075  0.8841 -0.5625534     1.435529  
1 1 1 2  8  33 o 79.718  1.2098 64.056  1.8361  64.897  2.2799  62.502  3.0975  80.496  1.4161 78.939  1.9619 1.556526       2.419637  
1 1 1 2  8  34 o 66.458  0.9104 44.398  1.1865  43.356  1.8601  45.113  1.5406  65.788  1.4137 67.128  1.1475 -1.340340      1.820827  
1 1 1 2  8  35 o 91.991  0.7823 84.495  1.3919  85.607  2.2868  83.840  1.7544  92.457  1.2367 91.524  0.9584 0.9327164      1.564600  
1 1 1 2  8  36 o 30.595  1.2868 9.4141  0.7456  9.3359  1.2768  9.4546  0.9184  30.480  2.0945 30.710  1.4953 -0.2300739     2.573530  
1 1 1 2  8  37 o 39.982  0.9428 15.981  0.7441  16.322  1.1544  15.738  0.9732  40.338  1.4309 39.626  1.2280 0.7113647      1.885546  
1 1 1 2  8  38 o 60.572  0.7471 36.765  0.9050  36.130  1.2773  37.405  1.2825  60.046  1.0636 61.098  1.0496 -1.051514      1.494293  
1 1 1 2  8  39 o 14.975  1.9083 2.3300  0.5526  1.8073  0.7704  2.8840  0.7932  13.066  3.0083 16.884  2.3488 -3.817657      3.816685  
1 1 1 2  8  40 o 49.402  0.7849 24.487  0.7753  25.115  1.1108  23.890  1.0825  50.020  1.1104 48.784  1.1095 1.235683       1.569715  
1 1 1 2  8  41 o 20.826  1.3755 4.4228  0.5704  4.7775  0.7952  4.0467  0.8188  21.708  1.8316 19.944  2.0528 1.763973       2.751096  
1 1 1 2  8  42 o 41.448  0.8332 17.309  0.6906  17.622  0.9788  16.998  0.9746  41.823  1.1701 41.072  1.1865 0.7516861      1.666402  
1 1 1 2  8  43 o 16.715  1.6265 2.9404  0.5362  3.4303  0.7514  2.4318  0.7655  18.215  2.0624 15.216  2.5156 2.999633       3.252998  
1 1 1 2  8  44 f 15.013  1.7996 2.4180  0.5295  2.3184  0.7378  2.5236  0.7602  14.573  2.6274 15.452  2.4600 -0.8787661     3.599246  
1 1 1 2  8  45 o 30.869  1.1207 9.9500  0.6771  9.1798  1.0468  10.504  0.8879  29.718  1.7612 32.021  1.3864 -2.303268      2.241453  
1 1 1 2  8  46 o 13.906  2.1161 2.3301  0.5656  1.8875  0.9200  2.5990  0.7171  12.331  3.5424 15.481  2.3160 -3.149981      4.232296  
1 1 1 2  8  47 o 22.983  1.6661 5.8598  0.7255  5.7813  1.2260  5.9021  0.9001  22.489  2.7257 23.478  1.9168 -0.9885540     3.332194  
1 1 1 2  8  48 o 9.2507  2.8162 0.7444  0.9169  0.0834  1.1382  1.9664  1.5475  7.5268  3.4265 10.975  4.4703 -3.447857      5.632399  
1 1 1 2  8  49 o 10.911  2.2437 1.8775  0.6273  0.3971  1.2060  2.4266  0.7344  7.8617  3.5632 13.961  2.7276 -6.099289      4.487394  
1 1 1 2  9  0  o 139.624 1.1561 194.997 3.2278  194.997 3.2278  194.997 3.2278  139.624 1.1561 139.624 1.1561 0.000000       0.000000  
1 1 1 2  9  1  o 299.863 1.6771 899.465 10.058  901.533 14.272  897.424 14.177  300.205 2.3771 299.521 2.3666 0.6845093      3.354289  
1 1 1 2  9  2  o 480.498 2.6686 2310.82 25.645  2313.12 36.321  2308.54 36.214  480.736 3.7776 480.260 3.7703 0.4756775      5.337152  
1 1 1 2  9  3  o 208.309 1.1813 433.744 4.9179  440.757 7.1103  427.313 6.8095  209.922 1.6936 206.697 1.6472 3.225250       2.362509  
1 1 1 2  9  4  o 173.857 0.9976 302.256 3.4680  304.818 4.9613  299.808 4.8497  174.577 1.4210 173.137 1.4005 1.440338       1.995148  
1 1 1 2  9  5  o 312.170 1.7458 974.988 10.900  974.515 15.407  975.461 15.422  312.094 2.4683 312.245 2.4696 -0.1513062     3.491587  
1 1 1 2  9  6  o 206.178 1.1718 425.194 4.8321  425.697 6.8468  424.696 6.8205  206.299 1.6594 206.056 1.6550 0.2426758      2.343658  
1 1 1 2  9  7  o 364.479 2.0336 1329.46 14.824  1326.52 20.900  1332.43 21.029  364.075 2.8703 364.884 2.8816 -0.8091431     4.067192  
1 1 1 2  9  8  o 217.947 1.2371 474.870 5.3890  468.096 7.4681  482.230 7.7842  216.326 1.7261 219.567 1.7726 -3.240143      2.474209  
1 1 1 2  9  9  o 138.650 1.0165 191.517 2.6289  190.200 3.1816  194.350 4.6673  137.906 1.1535 139.394 1.6741 -1.488052      2.033063  
1 1 1 2  9  10 f 219.420 1.2912 480.628 5.4639  478.077 6.8614  485.049 9.0332  218.632 1.5692 220.208 2.0511 -1.575897      2.582473  
1 1 1 2  9  11 o 255.568 1.8126 638.222 8.3342  619.660 9.7660  687.972 15.988  248.906 1.9618 262.231 3.0485 -13.32539      3.625147  
1 1 1 2  9  12 o 296.454 1.7203 879.122 9.8794  879.335 12.505  878.769 16.116  296.510 2.1087 296.398 2.7186 0.1124573      3.440504  
1 1 1 2  9  13 o 331.116 1.9963 1098.82 13.162  1121.29 17.899  1072.36 19.421  334.815 2.6729 327.417 2.9658 7.397186       3.992579  
1 1 1 2  9  14 o 202.279 1.8991 407.770 6.6266  406.309 7.6297  412.259 13.370  201.557 1.8927 203.000 3.2930 -1.442749      3.798202  
1 1 1 2  9  15 o 45.433  1.4223 0.0000  0.0000  ?       ?       20.643  1.2924  ?       ?      45.433  1.4223 ?              ?         
1 1 1 2  9  16 o 69.320  0.7186 48.202  0.9828  48.987  1.2938  47.130  1.5112  69.990  0.9243 68.650  1.1007 1.339973       1.437271  
1 1 1 2  9  17 o 175.482 1.0515 309.834 3.6386  296.142 5.5686  320.036 4.8066  172.077 1.6181 178.887 1.3435 -6.810883      2.103091  
1 1 1 2  9  18 o 279.871 1.9286 787.122 10.297  771.779 17.320  795.509 12.806  277.734 3.1182 282.007 2.2705 -4.273285      3.857209  
1 1 1 2  9  19 o 115.035 0.9666 132.843 2.1952  129.111 3.3614  135.617 2.8987  113.619 1.4793 116.449 1.2446 -2.829826      1.933192  
1 1 1 2  9  20 f 266.166 1.5649 708.517 8.0690  709.381 13.169  707.997 10.210  266.285 2.4727 266.047 1.9188 0.2370605      3.129899  
1 1 1 2  9  21 o 225.204 1.3468 505.947 5.8442  512.537 9.6900  502.180 7.3266  226.344 2.1406 224.065 1.6349 2.278351       2.693512  
1 1 1 2  9  22 o 169.578 1.0540 286.798 3.4458  290.776 5.7079  284.518 4.3223  170.495 1.6739 168.661 1.2814 1.833939       2.108054  
1 1 1 2  9  23 o 120.440 0.8174 144.657 1.9040  146.737 3.1300  143.436 2.3989  121.122 1.2921 119.757 1.0016 1.365250       1.634797  
1 1 1 2  9  24 o 165.758 1.0402 273.261 3.3099  280.470 5.5535  269.289 4.1219  167.436 1.6584 164.080 1.2561 3.355911       2.080389  
1 1 1 2  9  25 o 142.653 0.9608 203.535 2.7116  203.852 4.1520  203.299 3.5806  142.746 1.4543 142.560 1.2558 0.1858978      1.921502  
1 1 1 2  9  26 o 97.005  0.7331 94.158  1.3833  93.995  2.2319  94.259  1.7628  96.934  1.1512 97.076  0.9079 -0.1427078     1.466175  
1 1 1 2  9  27 o 156.257 0.9934 244.540 3.0185  243.391 4.8707  245.256 3.8462  155.947 1.5617 156.567 1.2283 -0.6203918     1.986828  
1 1 1 2  9  28 o 84.578  0.7081 71.199  1.1600  73.006  1.9049  70.133  1.4624  85.423  1.1150 83.733  0.8733 1.690033       1.416261  
1 1 1 2  9  29 o 64.154  0.6840 41.292  0.8556  40.660  1.3671  41.699  1.0970  63.746  1.0723 64.563  0.8496 -0.8171463     1.368038  
1 1 1 2  9  30 o 84.882  0.7174 72.520  1.1931  69.891  1.8685  74.329  1.5503  83.570  1.1180 86.194  0.8993 -2.624084      1.434770  
1 1 1 2  9  31 o 53.137  0.7201 27.893  0.7399  29.638  1.2296  26.904  0.9263  54.418  1.1298 51.856  0.8932 2.562752       1.440182  
1 1 1 2  9  32 o 67.019  0.8522 45.010  1.0882  44.820  1.8426  45.112  1.3486  66.898  1.3771 67.140  1.0043 -0.2412720     1.704442  
1 1 1 2  9  33 o 80.779  1.4215 65.395  2.2955  63.619  3.1860  67.312  3.3101  79.641  2.0002 81.917  2.0204 -2.276001      2.843042  
1 1 1 2  9  34 o 10.822  2.5324 1.0939  0.6144  1.2718  1.0456  1.0002  0.7593  11.530  3.8551 10.115  3.2850 1.414581       5.064882  
1 1 1 2  9  35 o 44.451  0.8504 19.420  0.7285  21.153  1.2264  18.475  0.9056  45.947  1.3346 42.956  1.0541 2.991562       1.700717  
1 1 1 2  9  36 o 100.974 0.9685 101.730 1.8453  103.549 3.2051  100.828 2.2569  101.610 1.5772 100.339 1.1246 1.271339       1.937073  
1 1 1 2  9  37 f 67.164  0.7713 45.141  1.0048  45.411  1.6363  44.978  1.2731  67.309  1.2155 67.018  0.9498 0.2909317      1.542597  
1 1 1 2  9  38 f 20.764  1.5058 4.4513  0.5991  3.9655  0.9695  4.7515  0.7620  19.796  2.4486 21.732  1.7531 -1.935478      3.011509  
1 1 1 2  9  39 o 53.256  0.8166 28.468  0.8444  28.377  1.3682  28.523  1.0732  53.167  1.2867 53.344  1.0059 -0.1768188     1.633267  
1 1 1 2  9  40 o 22.531  1.4203 5.3443  0.6089  4.3858  0.9723  5.9626  0.7809  20.750  2.3429 24.312  1.6060 -3.562231      2.840523  
1 1 1 2  9  41 o 27.546  1.1635 7.7583  0.6224  7.3210  0.9923  8.0418  0.7991  26.857  1.8474 28.235  1.4151 -1.377234      2.327049  
1 1 1 2  9  42 o 9.5640  2.1801 0.9330  0.5389  0.0139  0.8829  1.4786  0.6803  7.4966  3.2335 11.631  2.9251 -4.134856      4.360268  
1 1 1 2  9  43 o 34.345  0.9845 11.974  0.6562  12.027  1.0656  11.942  0.8329  34.342  1.5515 34.349  1.2124 -0.7461548E-02 1.968966  
1 1 1 2  9  44 o 6.3941  2.0235 -0.2033 0.5308  -0.5013 0.8532  -0.0151 0.6781  6.3227  2.9109 6.4656  2.8117 -0.1429043     4.047087  
1 1 1 2  9  45 o 19.335  1.5469 4.0688  0.5727  3.6878  0.9264  4.3044  0.7285  18.387  2.5192 20.284  1.7958 -1.897558      3.093713  
1 1 1 2  9  46 o 31.308  1.0985 10.367  0.6617  9.4884  1.0657  10.918  0.8442  30.026  1.7747 32.591  1.2951 -2.565123      2.197006  
1 1 1 2  9  47 o 13.658  2.7392 2.7499  0.8200  1.7444  1.5438  3.1451  0.9679  11.214  4.5052 16.101  3.1168 -4.886920      5.478303  
1 1 1 2  9  48 o 10.139  2.4888 1.4097  0.8115  -1.1051 1.5690  2.3280  0.9482  7.2221  3.4976 13.056  3.5418 -5.833863      4.977684  
1 1 1 2  9  49 o 8.0000  2.3435 0.7271  0.6054  0.8290  0.9458  0.6564  0.7880  8.2839  3.4486 7.7162  3.1742 0.5676622      4.687042  
1 1 1 2  10 0  o 34.216  0.6176 11.719  0.4223  11.719  0.4223  11.719  0.4223  34.216  0.6176 34.216  0.6176 0.000000       0.000000  
1 1 1 2  10 1  o 226.787 1.2835 514.468 5.8217  514.280 8.2290  514.655 8.2373  226.746 1.8146 226.829 1.8157 -0.8268738E-01 2.567024  
1 1 1 2  10 2  o 245.213 1.3832 601.428 6.7826  605.460 9.6813  597.542 9.5052  246.020 1.9676 244.407 1.9445 1.613022       2.766339  
1 1 1 2  10 3  o 78.103  0.5315 60.766  0.8273  63.723  1.2330  58.345  1.1158  79.824  0.7723 76.382  0.7304 3.442207       1.062960  
1 1 1 2  10 4  o 155.843 0.9082 242.725 2.8284  247.183 4.0978  238.670 3.9087  157.208 1.3033 154.478 1.2651 2.730133       1.816353  
1 1 1 2  10 5  o 298.502 1.6739 891.495 9.9931  890.701 14.112  892.292 14.152  298.369 2.3649 298.635 2.3695 -0.2661438     3.347746  
1 1 1 2  10 6  o 146.474 0.8609 214.460 2.5206  211.313 3.4968  217.865 3.6368  145.357 1.2028 147.592 1.2320 -2.235641      1.721832  
1 1 1 2  10 7  o 112.055 0.6901 125.538 1.5461  124.178 2.1575  126.974 2.2168  111.431 0.9681 112.678 0.9837 -1.247482      1.380143  
1 1 1 2  10 8  o 375.341 2.0948 1409.72 15.726  1410.18 22.239  1409.27 22.239  375.402 2.9621 375.281 2.9630 0.1217041      4.189671  
1 1 1 2  10 9  o 322.835 1.8081 1042.63 11.674  1044.90 16.559  1040.39 16.461  323.184 2.5619 322.487 2.5522 0.6978149      3.616231  
1 1 1 2  10 10 o 174.302 1.3358 295.956 4.3516  282.641 5.2317  325.854 7.8395  168.110 1.5560 180.494 2.1717 -12.38464      2.671595  
1 1 1 2  10 11 o 612.922 3.4985 3770.56 41.814  3807.54 53.627  3713.22 66.781  616.831 4.3470 609.014 5.4827 7.817139       6.996912  
1 1 1 2  10 12 o 253.378 1.5446 643.205 7.7821  652.746 10.499  631.573 11.593  255.470 2.0549 251.287 2.3067 4.182510       3.089255  
1 1 1 2  10 13 o 407.849 3.5603 1675.45 23.612  1683.04 26.579  1647.06 51.428  410.167 3.2400 405.532 6.3408 4.635315       7.120677  
1 1 1 2  10 14 o 80.052  1.5982 0.0000  0.0000  ?       ?       64.089  2.5587  ?       ?      80.052  1.5982 ?              ?         
1 1 1 2  10 15 o 27.989  0.9632 7.8153  0.5240  7.9159  0.8503  7.7537  0.6654  28.134  1.5112 27.845  1.1948 0.2892418      1.926415  
1 1 1 2  10 16 o 332.143 1.9350 1100.36 12.370  1091.83 15.482  1115.41 20.568  330.385 2.3431 333.901 3.0800 -3.515869      3.869952  
1 1 1 2  10 17 f 156.176 0.9708 244.555 2.9549  246.734 3.7849  241.153 4.7285  157.072 1.2048 155.281 1.5226 1.790253       1.941597  
1 1 1 2  10 18 o 385.958 2.4996 1490.63 19.293  1482.68 27.087  1498.81 27.487  384.915 3.5185 387.001 3.5513 -2.086273      4.999171  
1 1 1 2  10 19 o 57.205  0.7977 32.897  0.8627  33.256  1.0623  32.202  1.4784  57.667  0.9210 56.744  1.3027 0.9230919      1.595382  
1 1 1 2  10 20 o 150.240 0.9500 225.487 2.7624  226.809 4.5232  224.700 3.4886  150.587 1.5019 149.891 1.1637 0.6960449      1.899948  
1 1 1 2  10 21 o 164.794 1.0294 270.487 3.2646  275.815 5.4371  267.484 4.0825  166.053 1.6372 163.536 1.2482 2.517029       2.058712  
1 1 1 2  10 22 o 121.293 0.8163 147.786 1.9390  143.891 3.0496  150.430 2.5122  119.943 1.2713 122.642 1.0242 -2.699127      1.632527  
1 1 1 2  10 23 o 188.649 1.1552 355.079 4.2041  359.593 6.9503  352.475 5.2795  189.583 1.8330 187.716 1.4062 1.866699       2.310310  
1 1 1 2  10 24 o 215.404 1.2971 463.452 5.3968  467.414 8.8871  461.137 6.7927  216.116 2.0561 214.693 1.5820 1.423126       2.594254  
1 1 1 2  10 25 o 185.122 1.1336 343.655 4.0894  339.555 6.5488  346.275 5.2358  184.202 1.7776 186.042 1.4071 -1.839661      2.267148  
1 1 1 2  10 26 o 213.613 1.2918 456.217 5.3380  458.948 8.7516  454.599 6.7361  214.094 2.0439 213.132 1.5803 0.9619141      2.583540  
1 1 1 2  10 27 o 149.107 0.9653 221.733 2.7769  225.263 4.5939  219.700 3.4858  150.026 1.5310 148.187 1.1761 1.839096       1.930631  
1 1 1 2  10 28 o 79.941  0.6974 63.686  1.0795  64.914  1.7716  62.960  1.3614  80.547  1.0997 79.334  0.8580 1.213272       1.394812  
1 1 1 2  10 29 o 62.407  0.6866 39.103  0.8341  38.365  1.3370  39.574  1.0672  61.919  1.0796 62.895  0.8484 -0.9756165     1.373101  
1 1 1 2  10 30 f 108.206 0.7942 117.082 1.6669  117.575 2.7134  116.782 2.1125  108.379 1.2518 108.033 0.9777 0.3452759      1.588408  
1 1 1 2  10 31 o 46.404  0.7555 21.627  0.6845  21.183  1.0877  21.919  0.8809  46.003  1.1822 46.804  0.9410 -0.8006592     1.510998  
1 1 1 2  10 32 o 47.890  1.0330 22.941  0.9886  21.742  1.3715  24.239  1.4262  46.588  1.4720 49.192  1.4496 -2.603535      2.065942  
1 1 1 2  10 33 f 48.883  1.0554 23.937  1.0318  24.073  1.4614  23.802  1.4571  49.021  1.4906 48.744  1.4946 0.2766762      2.110874  
1 1 1 2  10 34 o 21.911  1.4929 4.6177  0.6065  5.3593  1.1206  4.3104  0.7213  23.088  2.4267 20.733  1.7395 2.355169       2.985795  
1 1 1 2  10 35 o 18.559  2.0717 3.9573  0.6403  2.6811  1.1683  4.5051  0.7655  15.932  3.7287 21.185  1.8067 -5.252438      4.143314  
1 1 1 2  10 36 o 19.689  1.8510 3.9106  0.6956  3.9240  1.1747  3.9034  0.8632  19.687  2.9834 19.691  2.1919 -0.4062653E-02 3.702024  
1 1 1 2  10 37 o 7.5579  2.2471 0.1017  0.5656  -0.0314 0.9203  0.1824  0.7169  7.7464  3.3202 7.3694  3.0289 0.3769341      4.494233  
1 1 1 2  10 38 o 29.287  1.1332 8.5791  0.6445  8.8033  1.0512  8.4441  0.8158  29.575  1.7771 29.000  1.4065 0.5748024      2.266351  
1 1 1 2  10 39 o 34.791  1.0106 12.124  0.6774  12.349  1.1244  11.995  0.8488  35.019  1.6055 34.563  1.2278 0.4560509      2.021161  
1 1 1 2  10 40 o 15.674  1.9130 2.4619  0.5745  2.9914  0.9512  2.1578  0.7209  17.051  2.7893 14.297  2.6188 2.753908       3.826000  
1 1 1 2  10 41 o 50.154  0.8355 25.369  0.8122  25.108  1.3189  25.529  1.0309  49.904  1.3214 50.404  1.0226 -0.4990959     1.670909  
1 1 1 2  10 42 o 10.315  2.1464 1.1741  0.5429  0.1772  0.8705  1.8086  0.6944  7.7606  3.2735 12.869  2.7771 -5.108894      4.292802  
1 1 1 2  10 43 o 20.758  1.4098 4.3257  0.5678  5.0075  0.9482  3.9445  0.7091  21.933  2.1615 19.582  1.8105 2.351641       2.819591  
1 1 1 2  10 44 o 11.690  2.1682 1.6561  0.5386  0.9083  0.8772  2.1085  0.6824  9.5091  3.5033 13.870  2.5557 -4.361294      4.336473  
1 1 1 2  10 45 f 11.521  2.1380 1.7445  0.5824  0.3804  1.0452  2.3589  0.7014  8.3183  3.5510 14.724  2.3820 -6.405267      4.275911  
1 1 1 2  10 46 o 23.046  1.5836 5.9186  0.6536  5.5019  1.1972  6.0955  0.7801  21.985  2.7228 24.108  1.6180 -2.122326      3.167234  
1 1 1 2  10 47 o 9.5572  2.8199 1.0335  0.8835  1.1278  1.0988  0.8611  1.4863  9.6266  3.8252 9.4878  4.1443 0.1388588      5.639828  
1 1 1 2  10 48 o 12.323  2.7010 2.0886  0.7459  3.0630  1.1787  1.4378  0.9634  14.494  3.9565 10.151  3.6780 4.343685       5.402005  
1 1 1 2  10 49 o 8.5888  2.3420 1.0063  0.5708  0.8395  0.9534  1.0994  0.7126  8.2366  3.4478 8.9409  3.1707 -0.7042856     4.684050  
1 1 1 2  11 0  o 97.537  0.8802 95.161  1.7166  95.161  1.7166  95.161  1.7166  97.537  0.8802 97.537  0.8802 -0.000000      0.000000  
1 1 1 2  11 1  o 81.859  0.5933 67.124  0.9661  65.900  1.4360  68.135  1.3057  81.176  0.8845 82.542  0.7909 -1.366089      1.186568  
1 1 1 2  11 2  o 207.057 1.1812 428.810 4.8911  430.989 6.9635  426.687 6.8717  207.576 1.6773 206.538 1.6635 1.038330       2.362373  
1 1 1 2  11 3  o 216.606 1.2324 469.249 5.3382  465.861 7.4768  472.771 7.6241  215.809 1.7323 217.403 1.7534 -1.593979      2.464820  
1 1 1 2  11 4  o 251.592 1.4207 633.171 7.1483  636.039 10.174  630.375 10.046  252.154 2.0174 251.029 2.0009 1.124634       2.841399  
1 1 1 2  11 5  o 95.817  0.6195 91.788  1.1869  90.718  1.6563  92.918  1.7016  95.243  0.8695 96.391  0.8827 -1.148087      1.239008  
1 1 1 2  11 6  o 180.465 1.0425 325.705 3.7626  324.019 5.2848  327.439 5.3582  179.991 1.4681 180.938 1.4807 -0.9471283     2.085084  
1 1 1 2  11 7  o 24.224  0.5815 5.8660  0.2817  5.9751  0.4032  5.7620  0.3937  24.444  0.8247 24.004  0.8202 0.4399414      1.163076  
1 1 1 2  11 8  o 213.997 1.2222 458.010 5.2309  456.844 7.3741  459.191 7.4213  213.723 1.7251 214.271 1.7317 -0.5482178     2.444398  
1 1 1 2  11 9  o 394.887 2.2043 1559.56 17.403  1576.34 24.977  1543.73 24.263  396.949 3.1461 392.825 3.0882 4.124268       4.408514  
1 1 1 2  11 10 o 186.477 1.0801 347.744 4.0280  345.975 5.6565  349.565 5.7373  185.996 1.5206 186.958 1.5344 -0.9623871     2.160223  
1 1 1 2  11 11 o 332.517 2.3965 1108.50 15.706  1120.44 20.596  1091.91 24.280  334.673 3.0770 330.360 3.6748 4.313080       4.792902  
1 1 1 2  11 12 o 536.790 4.6618 2909.78 40.886  2927.37 46.123  2845.29 88.342  540.864 4.2638 532.716 8.2916 8.148743       9.323696  
1 1 1 2  11 13 o 297.432 2.6812 895.543 14.268  908.787 16.839  861.833 26.865  301.415 2.7933 293.449 4.5774 7.965729       5.362396  
1 1 1 2  11 14 o 187.532 1.4112 352.131 5.1984  349.653 8.1451  353.834 6.7524  186.971 2.1782 188.092 1.7950 -1.120544      2.822471  
1 1 1 2  11 15 o 176.830 1.1996 312.331 4.2374  320.527 6.1738  305.031 5.8265  179.020 1.7243 174.640 1.6681 4.380417       2.399177  
1 1 1 2  11 16 o 368.940 2.1291 1364.97 15.299  1375.85 19.572  1347.88 24.532  370.855 2.6388 367.025 3.3420 3.830383       4.258164  
1 1 1 2  11 17 o 234.607 1.4597 550.082 6.7707  547.535 8.9146  553.554 10.408  233.970 1.9051 235.244 2.2123 -1.273804      2.919484  
1 1 1 2  11 18 o 165.611 1.9780 274.338 6.5516  274.338 6.5516  ?       ?       165.611 1.9780 ?       ?      ?              ?         
1 1 1 2  11 19 o 222.050 1.2860 493.135 5.7105  489.885 8.0011  496.509 8.1526  221.305 1.8077 222.796 1.8296 -1.490433      2.572028  
1 1 1 2  11 20 f 87.871  0.6814 77.047  1.1956  74.346  1.6354  80.149  1.7524  86.220  0.9484 89.521  0.9788 -3.301559      1.362877  
1 1 1 2  11 21 o 83.446  0.6754 69.594  1.1267  70.945  1.6253  68.344  1.5632  84.225  0.9649 82.667  0.9455 1.558014       1.350885  
1 1 1 2  11 22 o 54.447  0.6698 29.592  0.7286  30.998  1.0592  28.329  1.0039  55.672  0.9512 53.222  0.9431 2.449974       1.339527  
1 1 1 2  11 23 o 157.117 0.9666 246.921 3.0374  248.122 4.3227  245.750 4.2687  157.495 1.3723 156.740 1.3617 0.7542267      1.933286  
1 1 1 2  11 24 o 31.965  0.8673 10.367  0.5356  9.6265  0.8620  10.833  0.6836  31.020  1.3893 32.909  1.0386 -1.889160      1.734604  
1 1 1 2  11 25 o 128.860 0.8616 166.009 2.1538  166.555 3.5045  165.678 2.7303  129.024 1.3581 128.696 1.0607 0.3276367      1.723258  
1 1 1 2  11 26 o 135.111 0.8904 183.298 2.3521  179.510 3.7236  185.813 3.0341  133.938 1.3901 136.285 1.1131 -2.347122      1.780823  
1 1 1 2  11 27 o 85.695  0.7113 73.151  1.1795  74.695  1.9397  72.245  1.4858  86.405  1.1224 84.984  0.8741 1.420525       1.422669  
1 1 1 2  11 28 o 20.388  1.2220 3.9931  0.4867  5.0069  0.7999  3.3971  0.6133  22.357  1.7889 18.418  1.6650 3.939371       2.443901  
1 1 1 2  11 29 f 153.969 0.9968 236.119 2.9524  241.776 4.9268  232.950 3.6880  155.376 1.5854 152.561 1.2087 2.815140       1.993625  
1 1 1 2  11 30 o 25.701  1.1090 6.6766  0.5648  5.8597  0.8190  7.4174  0.7799  24.185  1.6932 27.217  1.4328 -3.032326      2.218037  
1 1 1 2  11 31 o 98.651  0.8070 97.246  1.5757  98.568  2.4163  96.268  2.0784  99.226  1.2176 98.075  1.0596 1.151077       1.614061  
1 1 1 2  11 32 o 53.552  1.0263 28.704  1.0981  28.283  1.5157  29.170  1.5932  53.140  1.4262 53.964  1.4761 -0.8238716     2.052547  
1 1 1 2  11 33 o 70.226  0.8762 48.697  1.1572  51.397  2.0405  47.416  1.4051  71.625  1.4244 68.827  1.0207 2.798576       1.752397  
1 1 1 2  11 34 o 95.379  0.7837 91.065  1.4508  91.162  2.3559  91.007  1.8414  95.406  1.2347 95.353  0.9656 0.5309296E-01  1.567425  
1 1 1 2  11 35 o 87.827  0.8907 77.044  1.4275  77.834  2.6329  76.715  1.6988  88.114  1.4940 87.541  0.9703 0.5727081      1.781456  
1 1 1 2  11 36 o 46.826  1.0064 22.131  0.8924  21.565  1.5217  22.428  1.1017  46.343  1.6418 47.309  1.1643 -0.9659691     2.012748  
1 1 1 2  11 37 o 14.360  2.1146 2.2774  0.5804  1.5863  0.9317  2.7158  0.7420  12.317  3.5735 16.402  2.2619 -4.085312      4.229182  
1 1 1 2  11 38 o 46.497  0.8845 21.634  0.8108  22.025  1.2625  21.360  1.0578  46.840  1.3477 46.153  1.1460 0.6878853      1.769099  
1 1 1 2  11 39 o 23.946  1.3194 5.9098  0.6058  5.3662  0.9846  6.2410  0.7685  23.002  2.1401 24.890  1.5438 -1.887856      2.638823  
1 1 1 2  11 40 o 63.466  0.7877 40.434  0.9680  40.679  1.5825  40.288  1.2237  63.579  1.2445 63.352  0.9658 0.2265892      1.575307  
1 1 1 2  11 41 o 28.180  1.1340 8.1815  0.6149  7.5256  0.9947  8.5871  0.7823  27.194  1.8290 29.166  1.3411 -1.971905      2.267970  
1 1 1 2  11 42 o 25.644  1.2307 6.9210  0.5986  6.0764  0.9840  7.4172  0.7541  24.261  2.0279 27.028  1.3951 -2.767376      2.461457  
1 1 1 2  11 43 o 10.871  2.3007 0.8087  0.5684  2.6130  1.0714  0.1020  0.6705  15.017  3.6072 6.7255  2.8567 8.291525       4.601377  
1 1 1 2  11 44 o 17.728  1.8266 3.2455  0.5977  3.7968  1.1084  3.0195  0.7097  18.518  2.9927 16.937  2.0951 1.580420       3.653186  
1 1 1 2  11 45 f 33.193  1.0852 11.471  0.7149  11.003  1.0653  11.854  0.9642  32.491  1.6393 33.894  1.4224 -1.402397      2.170401  
1 1 1 2  11 46 o 8.9101  2.5083 0.8205  0.6508  0.8603  1.1058  0.7994  0.8050  9.1971  3.7679 8.6232  3.3119 0.5738621      5.016524  
1 1 1 2  11 47 o 14.174  2.5002 2.8302  0.7376  3.5295  0.9882  1.9504  1.1084  16.845  3.0448 11.503  3.9665 5.341290       5.000405  
1 1 1 2  11 48 o 12.557  2.4864 2.3564  0.6653  1.8411  1.1567  2.6111  0.8133  10.774  4.0127 14.340  2.9372 -3.565460      4.972800  
1 1 1 2  11 49 o 10.309  2.3860 1.6410  0.5830  1.3277  0.9865  1.8091  0.7227  9.2107  3.6357 11.408  3.0909 -2.197002      4.771959  
1 1 1 2  12 0  o 502.409 3.9505 2526.12 39.690  2526.12 39.690  2526.12 39.690  502.409 3.9505 502.409 3.9505 -0.000000      0.000000  
1 1 1 2  12 1  o 309.621 1.7378 958.896 10.758  967.579 15.408  950.636 15.028  310.987 2.4773 308.254 2.4377 2.732574       3.475524  
1 1 1 2  12 2  o 307.209 1.7243 944.134 10.594  939.819 14.883  948.565 15.084  306.498 2.4278 307.920 2.4493 -1.421631      3.448665  
1 1 1 2  12 3  o 78.245  0.5532 61.215  0.8655  61.814  1.2365  60.640  1.2120  78.620  0.7864 77.870  0.7782 0.7501678      1.106316  
1 1 1 2  12 4  o 241.709 1.3711 584.340 6.6278  581.630 9.3119  587.123 9.4355  241.141 1.9308 242.277 1.9473 -1.135391      2.742221  
1 1 1 2  12 5  o 351.003 1.9643 1232.57 13.790  1234.14 19.535  1231.01 19.468  351.225 2.7810 350.780 2.7750 0.4444275      3.928691  
1 1 1 2  12 6  o 351.927 1.9689 1238.71 13.855  1250.75 19.863  1227.30 19.335  353.591 2.8087 350.262 2.7601 3.328796       3.937889  
1 1 1 2  12 7  o 153.408 0.9086 235.291 2.7869  237.851 3.9991  232.873 3.8859  154.219 1.2966 152.597 1.2733 1.622177       1.817206  
1 1 1 2  12 8  o 163.513 0.9618 267.383 3.1452  267.406 4.4529  267.360 4.4430  163.520 1.3616 163.506 1.3587 0.1390076E-01  1.923504  
1 1 1 2  12 9  o 96.678  0.7026 92.972  1.3310  95.911  2.1199  91.060  1.7100  97.932  1.0824 95.424  0.8960 2.508072       1.405112  
1 1 1 2  12 10 o 265.966 1.7364 707.523 9.2364  705.414 13.009  709.667 13.116  265.567 2.4493 266.366 2.4621 -0.7991333     3.472849  
1 1 1 2  12 11 o 255.741 2.0508 654.067 10.486  647.308 14.622  661.224 15.047  254.382 2.8740 257.100 2.9262 -2.718460      4.101525  
1 1 1 2  12 12 o 354.737 3.2504 1258.91 23.060  1258.91 23.060  ?       ?       354.737 3.2504 ?       ?      ?              ?         
1 1 1 2  12 13 f 277.674 2.0238 773.254 11.082  759.313 17.087  783.375 14.559  275.500 3.1011 279.848 2.6012 -4.348145      4.047596  
1 1 1 2  12 14 o 272.884 1.7870 744.865 9.7528  742.107 13.726  747.677 13.860  272.375 2.5197 273.395 2.5348 -1.019958      3.574084  
1 1 1 2  12 15 o 290.467 1.6900 846.494 9.5773  855.677 12.298  832.339 15.268  292.485 2.1023 288.449 2.6465 4.036163       3.379908  
1 1 1 2  12 16 o 326.150 1.8947 1066.13 12.023  1072.69 15.344  1055.70 19.350  327.467 2.3428 324.832 2.9784 2.635742       3.789412  
1 1 1 2  12 17 o 218.839 1.5603 478.845 6.4336  478.431 7.8719  479.679 11.165  218.708 1.7996 218.971 2.5494 -0.2623901     3.120620  
1 1 1 2  12 18 o 226.086 1.6163 509.162 6.8310  505.250 8.2821  517.485 12.081  224.749 1.8425 227.423 2.6561 -2.673660      3.232609  
1 1 1 2  12 19 o 220.085 1.3229 484.326 5.6375  483.673 7.1273  485.415 9.2136  219.897 1.6206 220.274 2.0914 -0.3765106     2.645808  
1 1 1 2  12 20 o 142.230 0.8923 202.320 2.5382  201.420 3.5697  203.240 3.6096  141.910 1.2577 142.550 1.2661 -0.6395416     1.784632  
1 1 1 2  12 21 o 102.045 0.7286 104.130 1.4868  102.993 2.0854  105.305 2.1203  101.479 1.0275 102.612 1.0332 -1.132843      1.457125  
1 1 1 2  12 22 o 152.451 0.9433 232.368 2.8748  235.927 4.1405  229.056 3.9946  153.577 1.3480 151.325 1.3199 2.251953       1.886579  
1 1 1 2  12 23 o 326.655 1.8505 1068.36 12.089  1062.75 16.981  1074.13 17.213  325.787 2.6061 327.522 2.6277 -1.735077      3.700951  
1 1 1 2  12 24 o 67.594  0.7144 45.762  0.9560  46.132  1.2674  45.273  1.4559  67.913  0.9331 67.275  1.0820 0.6378860      1.428836  
1 1 1 2  12 25 f 101.647 0.7396 103.231 1.5020  106.071 2.1833  100.679 2.0696  102.973 1.0602 100.322 1.0315 2.650635       1.479141  
1 1 1 2  12 26 o 152.082 0.9529 231.390 2.8977  233.753 4.1478  229.137 4.0499  152.840 1.3569 151.324 1.3381 1.515289       1.905728  
1 1 1 2  12 27 o 117.539 0.8063 138.220 1.8953  136.923 2.6585  139.560 2.7026  116.979 1.1363 118.100 1.1442 -1.120621      1.612602  
1 1 1 2  12 28 o 178.153 1.0846 317.566 3.8616  323.641 5.5919  312.029 5.3391  179.777 1.5552 176.529 1.5123 3.248215       2.169247  
1 1 1 2  12 29 o 76.159  0.6977 58.005  1.0624  56.456  1.4823  59.641  1.5234  75.114  0.9867 77.204  0.9866 -2.089920      1.395325  
1 1 1 2  12 30 o 45.211  0.7996 20.453  0.7198  20.506  1.0703  20.409  0.9727  45.263  1.1823 45.159  1.0769 0.1042862      1.599281  
1 1 1 2  12 31 o 92.165  1.0291 84.978  1.8951  87.454  2.7542  82.753  2.6117  93.436  1.4738 90.894  1.4367 2.542221       2.058221  
1 1 1 2  12 32 o 93.924  1.2821 88.683  2.2757  87.711  3.9122  89.180  2.7977  93.495  2.0922 94.354  1.4826 -0.8599014     2.564227  
1 1 1 2  12 33 o 78.174  0.8809 61.416  1.3116  60.480  2.2160  61.921  1.6272  77.696  1.4261 78.651  1.0345 -0.9552536     1.761776  
1 1 1 2  12 34 o 29.923  1.0668 8.9115  0.6206  9.2582  1.0121  8.7025  0.7857  30.378  1.6658 29.469  1.3331 0.9085064      2.133537  
1 1 1 2  12 35 o 40.107  1.0824 15.697  0.8172  17.417  1.4535  14.903  0.9881  41.651  1.7448 38.563  1.2812 3.087933       2.164713  
1 1 1 2  12 36 o 72.257  0.8098 52.010  1.1549  54.194  1.8003  50.483  1.5054  73.528  1.2242 70.987  1.0604 2.540932       1.619619  
1 1 1 2  12 37 o 57.236  0.8002 33.122  0.8910  31.600  1.4196  34.112  1.1445  56.123  1.2648 58.348  0.9808 -2.225273      1.600479  
1 1 1 2  12 38 f 37.110  0.9519 13.722  0.6854  14.290  1.1241  13.386  0.8648  37.698  1.4909 36.523  1.1840 1.175087       1.903826  
1 1 1 2  12 39 o 27.054  1.1665 7.1552  0.6137  8.3777  1.0206  6.4630  0.7680  28.787  1.7727 25.321  1.5166 3.466022       2.332908  
1 1 1 2  12 40 o 18.735  1.5940 3.5422  0.5779  3.7738  0.9577  3.4095  0.7248  19.163  2.4987 18.306  1.9797 0.8564835      3.187921  
1 1 1 2  12 41 o 11.803  2.4311 1.5454  0.5798  1.3781  1.0864  1.6120  0.6856  11.452  3.9290 12.154  2.8642 -0.7026834     4.862152  
1 1 1 2  12 42 o 9.6902  2.2597 1.0216  0.5716  -0.1593 1.0722  1.4905  0.6756  7.7910  3.4533 11.589  2.9153 -3.798366      4.519369  
1 1 1 2  12 43 o 35.775  1.0172 13.021  0.7198  13.304  1.1077  12.814  0.9470  36.061  1.5359 35.489  1.3341 0.5721321      2.034436  
1 1 1 2  12 44 f 13.370  2.2506 2.0761  0.5902  2.4239  0.9020  1.8158  0.7804  14.331  3.2251 12.410  3.1399 1.920292       4.501178  
1 1 1 2  12 45 o 11.469  2.2967 1.4288  0.5536  2.3862  0.9319  0.9066  0.6882  13.971  3.3692 8.9659  3.1222 5.005182       4.593480  
1 1 1 2  12 46 o 27.440  1.5524 8.2411  0.8409  8.2121  1.2911  8.2625  1.1081  27.198  2.3735 27.681  2.0015 -0.4827747     3.104781  
1 1 1 2  12 47 o 7.6151  2.2777 0.2877  0.6485  -0.4807 0.9229  1.0372  0.9115  6.1670  2.8979 9.0632  3.5148 -2.896183      4.555383  
1 1 1 2  12 48 o 6.8761  2.1587 0.1104  0.6419  -1.0467 1.1356  0.6538  0.7782  6.0442  2.9418 7.7079  3.1599 -1.663680      4.317302  
1 1 1 2  13 0  o 581.376 4.5680 3382.39 53.108  3382.39 53.108  3382.39 53.108  581.376 4.5680 581.376 4.5680 -0.000000      0.000000  
1 1 1 2  13 1  o 194.512 1.1224 378.368 4.3661  380.551 6.2233  376.252 6.1270  195.065 1.5952 193.960 1.5795 1.104477       2.244835  
1 1 1 2  13 2  o 473.564 2.6363 2244.08 24.968  2250.12 35.446  2238.14 35.176  474.196 3.7375 472.933 3.7190 1.262939       5.272547  
1 1 1 2  13 3  o 194.566 1.1234 378.540 4.3706  381.688 6.2485  375.526 6.1156  195.357 1.5992 193.774 1.5780 1.583023       2.246714  
1 1 1 2  13 4  o 85.782  0.5966 73.532  1.0229  72.095  1.4169  75.096  1.4781  84.908  0.8344 86.656  0.8529 -1.748734      1.193126  
1 1 1 2  13 5  o 76.929  0.5671 59.177  0.8725  58.709  1.2262  59.657  1.2419  76.621  0.8001 77.237  0.8040 -0.6164322     1.134289  
1 1 1 2  13 6  o 353.929 1.9822 1252.53 14.025  1268.45 20.185  1237.68 19.501  356.102 2.8342 351.757 2.7720 4.344696       3.964396  
1 1 1 2  13 7  o 264.577 1.4990 700.065 7.9313  703.999 11.307  696.255 11.128  265.308 2.1309 263.845 2.1088 1.462921       2.998002  
1 1 1 2  13 8  o 195.220 1.3030 381.118 5.0867  383.590 7.2579  378.731 7.1311  195.842 1.8530 194.598 1.8323 1.244141       2.605908  
1 1 1 2  13 9  o 56.493  0.8693 31.916  0.9822  31.916  0.9822  ?       ?       56.493  0.8693 ?       ?      ?              ?         
1 1 1 2  13 10 o 392.150 3.1018 1536.57 24.284  1577.07 35.608  1501.35 33.202  396.967 4.4851 387.333 4.2860 9.634003       6.203669  
1 1 1 2  13 11 o 146.486 1.0277 214.282 3.0062  219.997 4.3974  209.267 4.1190  148.316 1.4824 144.655 1.4237 3.661758       2.055392  
1 1 1 2  13 12 o 288.759 2.1064 834.721 11.941  831.121 18.753  837.175 15.487  288.224 3.2533 289.294 2.6767 -1.069824      4.212882  
1 1 1 2  13 13 o 497.834 3.2029 2480.53 31.885  2461.58 44.603  2500.34 45.598  495.893 4.4972 499.775 4.5618 -3.881897      6.405877  
1 1 1 2  13 14 o 243.684 1.6609 589.693 7.2102  584.610 8.4371  603.456 13.884  241.767 1.7449 245.600 2.8266 -3.832932      3.321753  
1 1 1 2  13 15 f 36.185  0.7450 12.719  0.5213  11.731  0.6480  14.533  0.8776  34.249  0.9460 38.121  1.1511 -3.871376      1.490003  
1 1 1 2  13 16 o 209.312 1.3220 437.791 5.4684  435.506 7.1908  440.924 8.4210  208.668 1.7230 209.955 2.0054 -1.287018      2.643970  
1 1 1 2  13 17 o 103.413 0.9186 105.416 1.7599  102.969 2.1095  111.020 3.1919  101.469 1.0395 105.357 1.5148 -3.887474      1.837170  
1 1 1 2  13 18 o 152.295 0.9703 231.841 2.8621  231.424 3.6197  232.536 4.6754  152.116 1.1898 152.474 1.5332 -0.3581238     1.940660  
1 1 1 2  13 19 o 90.543  0.8409 80.885  1.3503  79.631  1.5732  84.391  2.6313  89.233  0.8815 91.854  1.4323 -2.621529      1.681847  
1 1 1 2  13 20 o 202.086 1.2284 409.159 4.8365  411.312 6.1861  405.773 7.7571  202.780 1.5253 201.393 1.9259 1.386826       2.456741  
1 1 1 2  13 21 o 89.621  0.7471 80.611  1.3327  83.690  1.8191  77.044  1.9579  91.475  0.9943 87.767  1.1154 3.708679       1.494237  
1 1 1 2  13 22 o 98.244  0.7689 96.606  1.5004  97.102  2.0097  95.980  2.2551  98.531  1.0198 97.958  1.1511 0.5735168      1.537857  
1 1 1 2  13 23 o 118.561 0.8666 139.904 2.0171  137.007 2.6013  144.273 3.1942  117.033 1.1114 120.089 1.3299 -3.055664      1.733166  
1 1 1 2  13 24 o 89.203  0.6969 79.561  1.2428  80.870  1.7855  78.331  1.7310  89.914  0.9929 88.492  0.9780 1.422134       1.393711  
1 1 1 2  13 25 f 136.411 0.8802 186.107 2.4004  183.637 3.3415  188.740 3.4506  135.477 1.2332 137.345 1.2562 -1.867859      1.760341  
1 1 1 2  13 26 o 56.171  0.6787 31.555  0.7623  32.046  1.0901  31.085  1.0664  56.599  0.9630 55.744  0.9565 0.8548279      1.357347  
1 1 1 2  13 27 o 14.022  1.8093 2.0313  0.4898  2.5771  0.7000  1.5076  0.6857  16.033  2.1830 12.011  2.8859 4.021591       3.618584  
1 1 1 2  13 28 o 50.882  0.7129 25.889  0.7253  26.676  1.0409  25.147  1.0111  51.633  1.0080 50.131  1.0084 1.502369       1.425830  
1 1 1 2  13 29 o 15.067  1.7183 2.3194  0.5047  2.1380  0.7213  2.4933  0.7063  14.368  2.6061 15.765  2.2401 -1.396877      3.436539  
1 1 1 2  13 30 o 37.593  0.9298 14.145  0.6905  14.112  0.9079  14.190  1.0636  37.545  1.2091 37.641  1.4129 -0.9587479E-01 1.859583  
1 1 1 2  13 31 o 84.666  1.0123 71.795  1.7141  71.614  2.4158  71.979  2.4326  84.559  1.4285 84.774  1.4347 -0.2145691     2.024619  
1 1 1 2  13 32 o 24.015  1.4327 5.7935  0.6845  5.0369  0.9550  6.5925  0.9814  22.397  2.1321 25.633  1.9144 -3.236349      2.865433  
1 1 1 2  13 33 o 20.953  1.5088 4.4721  0.6226  3.9457  0.9297  4.9001  0.8384  19.810  2.3467 22.097  1.8971 -2.286924      3.017553  
1 1 1 2  13 34 f 81.012  0.7542 65.659  1.2214  67.382  1.7621  64.064  1.6945  82.034  1.0740 79.990  1.0592 2.043777       1.508408  
1 1 1 2  13 35 o 120.727 1.0097 146.166 2.4374  147.888 3.4888  144.525 3.4067  121.419 1.4367 120.035 1.4190 1.384056       2.019319  
1 1 1 2  13 36 o 47.171  0.8549 22.268  0.8057  20.944  1.1142  23.718  1.1664  45.704  1.2189 48.638  1.1990 -2.933784      1.709821  
1 1 1 2  13 37 o 54.877  0.8054 30.172  0.8835  28.949  1.2315  31.470  1.2682  53.731  1.1460 56.023  1.1319 -2.292397      1.610701  
1 1 1 2  13 38 o 27.688  1.2774 7.7512  0.6980  7.6727  1.0751  7.8085  0.9178  27.545  1.9515 27.832  1.6489 -0.2870274     2.554822  
1 1 1 2  13 39 o 21.431  1.5328 4.5996  0.6492  5.1799  1.0178  4.2016  0.8428  22.535  2.2582 20.327  2.0732 2.207874       3.065516  
1 1 1 2  13 40 o 45.053  0.8745 20.452  0.7879  20.290  1.1193  20.610  1.1093  44.874  1.2471 45.232  1.2262 -0.3576317     1.748962  
1 1 1 2  13 41 o 27.816  1.2211 7.9195  0.6750  7.9875  0.9077  7.8354  1.0097  27.986  1.6216 27.646  1.8261 0.3397694      2.442241  
1 1 1 2  13 42 o 8.9957  2.2245 0.3929  0.5890  -0.5807 0.7820  1.6693  0.8954  5.9031  2.7440 12.088  3.5020 -6.185108      4.448979  
1 1 1 2  13 43 o 7.8888  2.1820 0.3061  0.5492  0.9853  0.7844  -0.3470 0.7692  9.5933  3.3340 6.1843  2.8157 3.409015       4.363930  
1 1 1 2  13 44 o 7.1339  2.1616 0.1776  0.5523  0.0723  0.7823  0.2822  0.7799  6.9036  3.0112 7.3641  3.1021 -0.4605360     4.323222  
1 1 1 2  13 45 f 31.924  1.0813 10.641  0.6904  10.569  0.9774  10.712  0.9753  31.810  1.5362 32.037  1.5221 -0.2267418     2.162611  
1 1 1 2  13 46 o 12.053  2.3245 1.5914  0.7906  -0.5251 1.1067  3.7970  1.1297  6.7941  3.1885 17.313  3.3833 -10.51887      4.649004  
1 1 1 2  13 47 o 17.212  2.1187 3.6708  0.7110  3.4272  1.0147  3.9059  0.9966  16.347  3.2182 18.076  2.7568 -1.728855      4.237495  
1 1 1 2  13 48 o 10.434  2.4493 1.4721  0.6239  2.4628  0.9861  0.8105  0.8058  12.794  3.6648 8.0754  3.2504 4.718238       4.898557  
1 1 1 2  14 0  o 721.168 6.5308 5206.12 94.178  5206.12 94.178  5206.12 94.178  721.168 6.5308 721.168 6.5308 -0.000000      0.000000  
1 1 1 2  14 1  o 504.965 2.8096 2551.06 28.371  2534.78 39.755  2567.96 40.501  503.325 3.9493 506.605 3.9973 -3.280212      5.619153  
1 1 1 2  14 2  o 339.040 1.9028 1149.22 12.896  1133.75 17.896  1165.93 18.598  336.669 2.6578 341.411 2.7237 -4.742004      3.805603  
1 1 1 2  14 3  o 387.297 2.1655 1500.13 16.769  1514.94 24.045  1486.10 23.398  389.156 3.0894 385.437 3.0353 3.719543       4.330975  
1 1 1 2  14 4  o 308.288 1.7355 950.578 10.700  954.456 15.220  946.788 15.047  308.909 2.4635 307.666 2.4453 1.242767       3.471061  
1 1 1 2  14 5  o 131.383 0.8718 172.839 2.2749  170.757 3.4145  174.500 3.0506  130.670 1.3065 132.095 1.1547 -1.425293      1.743660  
1 1 1 2  14 6  o 253.027 1.6605 640.216 8.4007  646.320 12.042  634.429 11.725  254.201 2.3685 251.853 2.3278 2.348297       3.320933  
1 1 1 2  14 7  o 672.566 4.8302 4525.74 63.483  4504.25 81.430  4559.05 101.368 670.660 6.0709 674.473 7.5146 -3.812683      9.660483  
1 1 1 2  14 8  o 256.245 2.0568 656.832 10.541  656.548 14.910  657.115 14.904  256.189 2.9100 256.300 2.9076 -0.1105652     4.113673  
1 1 1 2  14 9  o 223.268 1.6494 499.286 7.2465  502.514 9.4540  494.690 11.283  224.148 2.1089 222.387 2.5368 1.760773       3.298885  
1 1 1 2  14 10 o 357.103 2.3136 1275.59 16.521  1286.01 23.642  1265.65 23.096  358.526 3.2971 355.679 3.2467 2.846405       4.627267  
1 1 1 2  14 11 o 163.046 1.2742 264.276 4.0184  259.718 5.0530  272.120 6.6280  161.148 1.5678 164.945 2.0092 -3.796677      2.548480  
1 1 1 2  14 12 f 727.780 4.6694 5307.92 67.955  5269.32 95.104  5348.19 97.133  725.088 6.5581 730.472 6.6487 -5.383667      9.338799  
1 1 1 2  14 13 o 147.400 0.9101 217.288 2.6830  217.168 3.7928  217.407 3.7960  147.359 1.2869 147.441 1.2873 -0.8097839E-01 1.820245  
1 1 1 2  14 14 o 342.633 1.9318 1174.14 13.233  1162.06 18.432  1186.99 19.011  340.816 2.7041 344.450 2.7596 -3.633606      3.863599  
1 1 1 2  14 15 o 131.058 0.9071 171.385 2.3477  169.341 3.0763  174.236 3.6330  130.125 1.1820 131.990 1.3762 -1.865417      1.814189  
1 1 1 2  14 16 o 310.943 2.1456 971.889 12.719  982.148 15.804  953.036 21.425  313.316 2.5221 308.570 3.4717 4.745911       4.291152  
1 1 1 2  14 17 o 89.351  0.8626 77.438  1.3934  74.417  1.6344  85.471  2.6656  86.262  0.9474 92.441  1.4418 -6.179520      1.725175  
1 1 1 2  14 18 o 86.024  0.7011 74.215  1.1752  74.938  1.5050  73.084  1.8810  86.563  0.8693 85.484  1.1002 1.079544       1.402193  
1 1 1 2  14 19 o 58.305  0.8259 33.058  0.8843  31.714  1.0486  36.367  1.6455  56.312  0.9311 60.299  1.3644 -3.986450      1.651830  
1 1 1 2  14 20 o 102.336 0.7555 104.929 1.5056  105.563 1.9245  103.927 2.4172  102.737 0.9366 101.934 1.1857 0.8031082      1.510960  
1 1 1 2  14 21 o 140.856 0.8918 198.435 2.5120  200.073 3.5855  196.855 3.5205  141.427 1.2676 140.286 1.2547 1.141296       1.783612  
1 1 1 2  14 22 o 168.342 1.0227 283.474 3.4429  280.913 4.8198  286.142 4.9197  167.566 1.4382 169.118 1.4545 -1.551392      2.045477  
1 1 1 2  14 23 o 57.711  0.7389 33.307  0.8528  34.008  1.2170  32.631  1.1952  58.307  1.0436 57.114  1.0464 1.192932       1.477860  
1 1 1 2  14 24 o 147.277 0.9268 216.954 2.7290  219.814 3.9203  214.264 3.8013  148.218 1.3225 146.336 1.2988 1.881821       1.853607  
1 1 1 2  14 25 o 56.207  0.6771 31.558  0.7606  33.050  1.0997  30.189  1.0531  57.479  0.9566 54.935  0.9585 2.543541       1.354156  
1 1 1 2  14 26 o 51.353  0.6926 26.385  0.7113  26.433  1.0076  26.336  1.0043  51.401  0.9801 51.306  0.9787 0.9471512E-01  1.385114  
1 1 1 2  14 27 o 104.296 0.7601 108.849 1.5855  108.779 2.2386  108.920 2.2459  104.262 1.0736 104.329 1.0764 -0.6736755E-01 1.520218  
1 1 1 2  14 28 o 67.102  0.6826 45.044  0.9159  45.507  1.3103  44.602  1.2807  67.438  0.9715 66.765  0.9591 0.6733322      1.365154  
1 1 1 2  14 29 o 74.128  0.7623 55.278  1.1217  52.303  1.6647  57.751  1.5181  72.288  1.1515 75.968  0.9992 -3.680260      1.524543  
1 1 1 2  14 30 o 67.728  0.9081 46.176  1.2213  48.406  1.6565  43.521  1.8077  69.535  1.1911 65.922  1.3711 3.613701       1.816200  
1 1 1 2  14 31 o 52.602  0.9652 27.655  1.0029  28.067  1.5495  27.358  1.3158  52.933  1.4636 52.271  1.2586 0.6617126      1.930365  
1 1 1 2  14 32 o 15.210  2.1910 2.4269  0.6539  3.1913  0.9220  1.6536  0.9274  17.810  2.5886 12.610  3.5356 5.200052       4.381906  
1 1 1 2  14 33 o 67.333  0.7480 45.337  1.0066  47.193  1.4558  43.637  1.3935  68.652  1.0603 66.015  1.0554 2.637405       1.496009  
1 1 1 2  14 34 f 92.069  0.7830 84.884  1.4416  83.633  2.0191  86.185  2.0589  91.378  1.1048 92.761  1.1098 -1.383179      1.565966  
1 1 1 2  14 35 o 52.571  0.9535 27.655  1.0013  29.461  1.4548  26.028  1.3803  54.199  1.3421 50.942  1.3548 3.257133       1.906982  
1 1 1 2  14 36 o 26.284  1.3477 6.8511  0.7018  7.7612  1.0874  6.2013  0.9189  27.752  1.9591 24.817  1.8513 2.934887       2.695468  
1 1 1 2  14 37 f 15.983  2.0881 2.6453  0.6456  2.6982  0.9931  2.6066  0.8496  15.957  3.2248 16.009  2.6533 -0.5261898E-01 4.176101  
1 1 1 2  14 38 o 56.704  0.8691 32.212  0.9748  31.621  1.2815  33.024  1.5018  56.108  1.1420 57.300  1.3105 -1.191658      1.738252  
1 1 1 2  14 39 o 37.598  1.0103 14.258  0.7536  14.234  1.0037  14.290  1.1409  37.582  1.3354 37.614  1.5166 -0.3193283E-01 2.020688  
1 1 1 2  14 40 o 44.827  0.9251 20.329  0.8233  20.543  1.1030  20.059  1.2370  45.123  1.2222 44.531  1.3889 0.5918846      1.850139  
1 1 1 2  14 41 o 24.003  1.2879 5.9363  0.6074  4.6002  0.8416  7.3887  0.8775  21.111  1.9933 26.894  1.6314 -5.782736      2.575788  
1 1 1 2  14 42 o 25.069  1.2157 6.4605  0.6081  5.8907  0.8499  7.0582  0.8704  23.913  1.7771 26.225  1.6594 -2.311857      2.431396  
1 1 1 2  14 43 o 7.2266  2.1603 0.1467  0.5506  0.5118  0.7860  -0.2050 0.7715  8.0657  3.2253 6.3875  2.8748 1.678203       4.320548  
1 1 1 2  14 44 o 12.658  2.2334 1.9156  0.5667  2.2041  0.8104  1.6396  0.7926  13.675  3.0427 11.641  3.2702 2.034358       4.466835  
1 1 1 2  14 45 o 9.8305  2.5443 1.1558  0.6654  1.5049  0.9470  0.8155  0.9350  10.801  3.6687 8.8599  3.5261 1.941091       5.088545  
1 1 1 2  14 46 f 6.2941  2.0657 -0.4258 0.6437  -1.0024 0.9207  0.1255  0.9003  5.5525  2.6873 7.0357  3.1379 -1.483151      4.131363  
1 1 1 2  14 47 o 13.835  2.4945 2.7073  0.6940  2.5524  0.9981  2.8523  0.9655  13.261  3.6499 14.408  3.4012 -1.146758      4.989006  
1 1 1 2  14 48 o 14.231  2.1715 2.7709  0.6009  2.4506  0.8581  3.0791  0.8418  13.097  3.2800 15.364  2.8465 -2.266414      4.342935  
1 1 1 2  15 0  o 15.168  1.9001 2.4077  0.5617  2.4077  0.5617  2.4077  0.5617  15.168  1.9001 15.168  1.9001 0.000000       0.000000  
1 1 1 2  15 1  o 411.007 2.6518 1689.58 21.790  1710.15 31.334  1670.31 30.322  413.427 3.7895 408.588 3.7106 4.839478       5.303667  
1 1 1 2  15 2  o 549.424 3.9473 3020.85 42.455  3015.37 54.676  3029.17 67.374  548.864 4.9808 549.985 6.1250 -1.121216      7.894594  
1 1 1 2  15 3  o 369.205 2.6701 1363.02 19.294  1359.75 24.835  1368.00 30.644  368.668 3.3683 369.742 4.1439 -1.074615      5.340167  
1 1 1 2  15 4  o 447.847 3.5308 2007.60 31.625  2003.95 44.608  2011.29 44.842  447.439 4.9848 448.256 5.0018 -0.8163147     7.061610  
1 1 1 2  15 5  o 538.725 4.2391 2906.25 45.673  2916.89 64.929  2895.83 64.258  539.699 6.0153 537.752 5.9747 1.947266       8.478226  
1 1 1 2  15 6  o 164.806 1.3811 271.635 4.5519  273.008 6.4826  270.300 6.3930  165.217 1.9619 164.396 1.9444 0.8213654      2.762164  
1 1 1 2  15 7  o 180.799 1.2290 326.858 4.4429  324.117 6.2055  329.741 6.3639  180.021 1.7236 181.576 1.7524 -1.554810      2.457963  
1 1 1 2  15 8  o 457.953 2.9506 2098.71 27.023  2107.66 38.444  2089.97 37.992  458.917 4.1886 456.989 4.1568 1.927765       5.901115  
1 1 1 2  15 9  o 300.065 1.8374 898.548 10.860  912.808 16.953  888.623 14.144  302.071 2.8061 298.058 2.3727 4.012848       3.674770  
1 1 1 2  15 10 o 241.312 1.5960 582.434 7.7021  579.592 10.820  585.354 10.966  240.716 2.2475 241.909 2.2666 -1.193085      3.191944  
1 1 1 2  15 11 o 254.446 1.6792 647.565 8.5445  651.642 12.187  643.624 11.983  255.233 2.3875 253.659 2.3619 1.574234       3.358427  
1 1 1 2  15 12 o 512.122 2.8554 2625.03 29.245  2613.67 41.100  2636.68 41.621  511.001 4.0216 513.242 4.0547 -2.240692      5.710837  
1 1 1 2  15 13 o 568.308 3.1656 3233.70 35.980  3228.34 50.777  3239.11 50.991  567.836 4.4711 568.781 4.4825 -0.9446411     6.331190  
1 1 1 2  15 14 o 193.490 1.2403 373.903 4.7341  377.813 7.3440  371.123 6.1925  194.350 1.8894 192.628 1.6074 1.721954       2.480591  
1 1 1 2  15 15 o 184.674 1.4289 340.968 5.1660  340.234 6.6532  342.082 8.1978  184.430 1.8037 184.918 2.2166 -0.4877319     2.857756  
1 1 1 2  15 16 o 158.948 1.2094 250.575 3.5670  247.060 4.2902  258.445 6.4196  157.166 1.3648 160.729 1.9970 -3.562958      2.418863  
1 1 1 2  15 17 o 248.993 1.4776 620.706 7.1372  622.069 9.0579  618.476 11.592  249.368 1.8162 248.617 2.3312 0.7504883      2.955155  
1 1 1 2  15 18 o 209.390 1.2633 439.669 5.1538  443.367 6.5973  433.877 8.2556  210.532 1.5668 208.248 1.9822 2.283905       2.526648  
1 1 1 2  15 19 o 254.850 1.5051 652.397 7.5013  662.069 9.6832  637.881 11.862  257.240 1.8821 252.460 2.3494 4.779770       3.010295  
1 1 1 2  15 20 o 104.028 0.7676 107.914 1.5432  106.988 1.9421  109.501 2.5417  103.427 0.9389 104.629 1.2146 -1.201981      1.535168  
1 1 1 2  15 21 o 199.467 1.2172 398.866 4.7245  401.360 6.0317  394.907 7.5997  200.290 1.5057 198.644 1.9129 1.646805       2.434439  
1 1 1 2  15 22 o 125.217 0.8255 156.817 2.0669  158.517 2.9588  155.197 2.8886  125.879 1.1752 124.555 1.1596 1.324303       1.651005  
1 1 1 2  15 23 f 92.420  0.7050 85.413  1.3028  86.946  1.8652  83.952  1.8206  93.229  1.0003 91.611  0.9937 1.618980       1.409952  
1 1 1 2  15 24 o 94.819  0.7169 89.936  1.3595  89.241  1.9137  90.644  1.9318  94.450  1.0131 95.189  1.0147 -0.7394180     1.433863  
1 1 1 2  15 25 o 47.564  0.7051 22.635  0.6707  22.764  0.9459  22.504  0.9511  47.700  0.9915 47.427  1.0027 0.2732849      1.410118  
1 1 1 2  15 26 o 114.545 0.7977 131.296 1.8274  131.949 2.5960  130.654 2.5728  114.827 1.1304 114.263 1.1258 0.5646439      1.595376  
1 1 1 2  15 27 o 26.652  1.0180 7.1181  0.5392  8.2006  0.7748  6.1017  0.7508  28.620  1.3536 24.684  1.5208 3.936609       2.035947  
1 1 1 2  15 28 o 38.124  0.8052 14.532  0.6134  13.675  0.8539  15.445  0.8817  36.964  1.1551 39.285  1.1222 -2.320946      1.610438  
1 1 1 2  15 29 o 75.276  0.8624 56.131  1.2222  54.994  1.4874  58.496  2.1446  74.128  1.0032 76.423  1.4031 -2.294426      1.724852  
1 1 1 2  15 30 o 79.022  0.9155 62.137  1.4114  64.256  2.2779  60.817  1.7982  80.098  1.4219 77.946  1.1535 2.152199       1.830953  
1 1 1 2  15 31 o 26.520  1.3222 7.0462  0.6982  6.1707  0.9667  8.0011  1.0095  24.797  1.9492 28.244  1.7871 -3.447187      2.644491  
1 1 1 2  15 32 o 69.910  0.7989 49.055  1.1091  47.932  1.6603  49.960  1.4904  69.179  1.2000 70.641  1.0549 -1.461166      1.597773  
1 1 1 2  15 33 o 19.148  1.5696 3.6912  0.6004  3.5266  0.8558  3.8506  0.8425  18.724  2.2852 19.572  2.1522 -0.8476868     3.139124  
1 1 1 2  15 34 o 55.468  0.8756 30.929  0.9625  30.136  1.4526  31.550  1.2851  54.823  1.3248 56.113  1.1451 -1.290295      1.751128  
1 1 1 2  15 35 o 34.759  1.1961 12.138  0.8309  12.781  1.1905  11.527  1.1604  35.659  1.6693 33.860  1.7135 1.799637       2.392164  
1 1 1 2  15 36 o 35.601  1.0703 12.710  0.7573  12.520  1.0120  12.951  1.1415  35.308  1.4331 35.893  1.5902 -0.5850296     2.140647  
1 1 1 2  15 37 o 62.016  0.8496 38.688  1.0440  39.096  1.3894  38.158  1.5823  62.412  1.1131 61.621  1.2839 0.7911301      1.699231  
1 1 1 2  15 38 o 59.194  0.8099 35.235  0.9577  37.453  1.3600  33.054  1.3488  61.051  1.1138 57.337  1.1762 3.713654       1.619880  
1 1 1 2  15 39 o 59.681  0.7931 35.844  0.9464  36.452  1.3322  35.224  1.3448  60.197  1.1065 59.165  1.1365 1.032253       1.586202  
1 1 1 2  15 40 o 22.532  1.3409 5.2141  0.6040  5.3450  0.8512  5.0813  0.8573  22.826  1.8646 22.237  1.9276 0.5893574      2.681839  
1 1 1 2  15 41 o 9.0850  2.3380 0.7914  0.5562  0.6115  0.7903  0.9680  0.7828  8.5330  3.2802 9.6369  3.3324 -1.103893      4.675989  
1 1 1 2  15 42 o 36.779  1.0440 13.779  0.7583  14.199  1.1762  13.480  0.9919  37.197  1.5810 36.361  1.3639 0.8356438      2.088039  
1 1 1 2  15 43 o 27.451  1.1756 7.8579  0.6446  8.3649  0.9164  7.3615  0.9068  28.359  1.6157 26.543  1.7081 1.815300       2.351245  
1 1 1 2  15 44 o 19.708  1.5406 4.2252  0.6035  4.7395  0.8559  3.7166  0.8511  21.000  2.0378 18.415  2.3111 2.585794       3.081190  
1 1 1 2  15 45 o 21.059  2.0001 5.1563  0.8413  5.5270  1.2149  4.8148  1.1661  21.833  2.7822 20.285  2.8742 1.548771       4.000216  
1 1 1 2  15 46 o 8.3398  2.2166 0.6298  0.5658  1.4708  0.8172  -0.1444 0.7840  10.459  3.4080 6.2209  2.8351 4.237783       4.433140  
1 1 1 2  15 47 o 8.8776  2.4591 1.0308  0.6625  1.5525  0.9446  0.5257  0.9294  10.138  3.6450 7.6177  3.3020 2.519878       4.918200  
1 1 1 2  16 0  o 352.016 3.9525 1240.02 27.819  1240.02 27.819  1240.02 27.819  352.016 3.9525 352.016 3.9525 -0.000000      0.000000  
1 1 1 2  16 1  o 408.112 3.2263 1666.32 26.322  1687.33 37.884  1646.71 36.599  410.594 4.6133 405.630 4.5114 4.964203       6.452569  
1 1 1 2  16 2  o 424.924 3.3568 1807.03 28.523  1794.80 39.936  1819.77 40.753  423.458 4.7155 426.389 4.7788 -2.930817      6.713640  
1 1 1 2  16 3  o 532.141 3.8332 2829.89 39.809  2811.17 50.918  2859.34 63.848  529.951 4.8040 534.332 5.9746 -4.381592      7.666452  
1 1 1 2  16 4  o 296.133 2.1649 875.548 12.514  869.358 16.010  885.271 20.064  294.802 2.7154 297.463 3.3726 -2.660522      4.329878  
1 1 1 2  16 5  o 168.545 1.1590 284.089 3.9066  285.538 5.5622  282.679 5.4882  168.969 1.6459 168.121 1.6322 0.8478088      2.318022  
1 1 1 2  16 6  o 360.148 2.1894 1295.24 15.548  1311.88 24.171  1283.50 20.306  362.104 3.3376 358.192 2.8345 3.912079       4.378832  
1 1 1 2  16 7  f 455.637 2.5435 2076.94 23.173  2096.42 33.206  2058.44 32.353  457.718 3.6273 453.557 3.5666 4.160522       5.087044  
1 1 1 2  16 8  o 267.477 1.6469 715.309 8.7116  713.404 11.486  717.889 13.368  267.064 2.1503 267.891 2.4950 -0.8268433     3.293760  
1 1 1 2  16 9  o 166.276 1.1531 276.026 3.8275  268.907 5.2301  284.236 5.6164  163.972 1.5948 168.580 1.6658 -4.607666      2.306144  
1 1 1 2  16 10 o 141.050 1.0137 198.820 2.8573  202.654 4.1385  195.328 3.9498  142.348 1.4537 139.752 1.4132 2.596420       2.027359  
1 1 1 2  16 11 o 369.886 2.0783 1368.79 15.374  1375.57 21.893  1362.19 21.594  370.789 2.9522 368.983 2.9262 1.806122       4.156687  
1 1 1 2  16 12 o 295.605 1.6786 874.145 9.9238  874.505 14.045  873.785 14.024  295.666 2.3751 295.544 2.3726 0.1216431      3.357113  
1 1 1 2  16 13 o 233.187 1.4592 543.651 6.7257  545.769 10.342  542.098 8.8540  233.574 2.2138 232.799 1.9016 0.7757111      2.918387  
1 1 1 2  16 14 o 77.392  0.7922 59.624  1.2224  56.552  1.6513  63.347  1.8181  75.197  1.0980 79.586  1.1422 -4.389236      1.584399  
1 1 1 2  16 15 o 194.179 1.3379 376.177 5.1811  364.529 7.0230  390.087 7.6747  190.892 1.8395 197.466 1.9433 -6.574341      2.675872  
1 1 1 2  16 16 o 58.934  0.7223 34.831  0.8462  35.670  1.1436  33.815  1.2579  59.721  0.9574 58.147  1.0817 1.574326       1.444554  
1 1 1 2  16 17 o 128.068 0.8589 164.612 2.1460  166.680 2.7568  161.433 3.4187  129.095 1.0677 127.042 1.3455 2.053497       1.717701  
1 1 1 2  16 18 o 189.119 1.1654 357.488 4.2627  356.556 5.3788  359.061 6.9896  188.798 1.4245 189.440 1.8448 -0.6424408     2.330758  
1 1 1 2  16 19 o 196.391 1.2003 386.275 4.5774  387.503 5.8192  384.282 7.4134  196.813 1.4784 195.969 1.8915 0.8438416      2.400674  
1 1 1 2  16 20 o 247.650 1.4788 614.015 7.0945  614.382 8.9809  613.405 11.570  247.778 1.8123 247.522 2.3372 0.2561798      2.957512  
1 1 1 2  16 21 o 96.501  0.8473 92.734  1.6266  97.143  2.4511  89.264  2.1743  98.540  1.2437 94.462  1.1509 4.077919       1.694513  
1 1 1 2  16 22 o 108.041 0.7922 116.624 1.6567  116.170 2.0924  117.388 2.7124  107.765 0.9708 108.318 1.2521 -0.5523071     1.584354  
1 1 1 2  16 23 o 154.974 0.9634 240.328 2.9861  241.008 4.2323  239.654 4.2136  155.192 1.3636 154.755 1.3614 0.4364471      1.926834  
1 1 1 2  16 24 o 56.979  0.6737 32.478  0.7678  32.293  1.0802  32.667  1.0915  56.815  0.9506 57.143  0.9550 -0.3284111     1.347492  
1 1 1 2  16 25 o 33.678  0.8321 11.353  0.5601  11.867  0.7944  10.845  0.7898  34.436  1.1535 32.919  1.1997 1.517197       1.664244  
1 1 1 2  16 26 f 14.448  1.6643 2.0943  0.4807  2.0867  0.6710  2.1024  0.6891  14.421  2.3264 14.474  2.3805 -0.5317497E-01 3.328509  
1 1 1 2  16 27 o 42.538  0.7620 18.107  0.6483  18.452  0.9204  17.768  0.9132  42.941  1.0717 42.136  1.0836 0.8042984      1.524066  
1 1 1 2  16 28 o 40.820  0.8742 16.653  0.7038  16.508  0.9198  16.859  1.0931  40.610  1.1325 41.031  1.3320 -0.4213257     1.748389  
1 1 1 2  16 29 o 19.189  1.8943 3.7114  0.7250  3.4391  1.0338  3.9749  1.0170  18.490  2.7955 19.888  2.5569 -1.397760      3.788520  
1 1 1 2  16 30 o 50.475  0.9798 25.553  0.9754  25.328  1.5070  25.716  1.2795  50.276  1.4987 50.675  1.2625 -0.3983498     1.959571  
1 1 1 2  16 31 o 9.4979  2.6072 0.5670  0.7185  0.0968  1.1597  0.8599  0.9152  8.9790  3.7825 10.017  3.5893 -1.037788      5.214457  
1 1 1 2  16 32 o 57.821  0.8420 33.516  0.9609  33.302  1.4817  33.671  1.2623  57.654  1.2850 57.987  1.0884 -0.3335724     1.684030  
1 1 1 2  16 33 o 43.542  0.9608 19.124  0.8248  18.291  1.2632  19.742  1.0889  42.700  1.4792 44.384  1.2267 -1.683987      1.921632  
1 1 1 2  16 34 o 164.278 1.2200 271.217 4.0085  270.372 5.6572  272.070 5.6807  164.021 1.7245 164.535 1.7263 -0.5135345     2.440097  
1 1 1 2  16 35 o 19.689  1.6987 3.8995  0.6624  3.7679  0.8713  4.0798  1.0195  19.311  2.2559 20.067  2.5404 -0.7557182     3.397416  
1 1 1 2  16 36 o 80.919  0.8307 65.860  1.3326  66.894  1.7787  64.536  2.0118  81.665  1.0890 80.173  1.2547 1.491936       1.661376  
1 1 1 2  16 37 o 79.304  0.7780 63.160  1.2340  63.871  1.7446  62.449  1.7455  79.753  1.0938 78.856  1.1068 0.8968658      1.556055  
1 1 1 2  16 38 o 66.442  0.7810 44.391  1.0376  45.085  1.4617  43.686  1.4732  66.970  1.0913 65.914  1.1175 1.055733       1.561984  
1 1 1 2  16 39 o 34.195  1.0059 11.864  0.6848  13.225  0.9725  10.525  0.9646  36.167  1.3444 32.223  1.4967 3.944313       2.011895  
1 1 1 2  16 40 o 29.208  1.0962 8.6947  0.6401  8.6009  0.8922  8.7942  0.9190  29.051  1.5355 29.365  1.5649 -0.3139954     2.192397  
1 1 1 2  16 41 o 12.262  2.2037 1.7146  0.5513  2.1189  0.7704  1.2901  0.7894  13.802  2.8845 10.722  3.3324 3.079329       4.407461  
1 1 1 2  16 42 o 9.8151  2.1609 0.9146  0.5690  1.9518  0.8045  -0.1241 0.8050  12.947  3.1356 6.6833  2.9744 6.263551       4.321874  
1 1 1 2  16 43 o 19.026  1.5816 3.9058  0.6014  3.9462  0.8384  3.8630  0.8631  19.157  2.1883 18.895  2.2840 0.2621918      3.163100  
1 1 1 2  16 44 o 12.891  2.5285 2.1490  0.6771  1.9316  0.9511  2.3724  0.9642  12.169  3.6334 13.614  3.5173 -1.445182      5.056975  
1 1 1 2  16 45 o 17.917  2.3195 4.0743  0.8115  4.6029  1.1791  3.5987  1.1185  19.346  3.0475 16.489  3.4977 2.856842       4.639086  
1 1 1 2  16 46 o 18.936  1.9456 4.5348  0.6677  5.6160  0.8961  3.1859  1.0009  22.456  1.9953 15.416  3.3406 7.040232       3.891126  
1 1 1 2  16 47 o 10.912  2.5644 1.8706  0.6709  2.2754  0.9467  1.4623  0.9509  12.169  3.6233 9.6548  3.6298 2.513802       5.128721  
1 1 1 2  17 0  o 644.605 5.0651 4158.52 65.291  4158.52 65.291  4158.52 65.291  644.605 5.0651 644.605 5.0651 0.000000       0.000000  
1 1 1 2  17 1  o 406.029 2.2731 1649.36 18.458  1642.68 25.953  1656.19 26.257  405.198 3.2026 406.859 3.2267 -1.661011      4.546225  
1 1 1 2  17 2  o 305.995 1.7314 935.888 10.587  952.958 15.350  920.402 14.620  308.653 2.4866 303.338 2.4099 5.315277       3.462763  
1 1 1 2  17 3  o 63.852  0.6104 40.771  0.7794  40.922  1.1100  40.624  1.0948  63.969  0.8676 63.736  0.8589 0.2337074      1.220787  
1 1 1 2  17 4  o 32.872  0.7336 10.806  0.4823  10.808  0.6876  10.804  0.6766  32.875  1.0457 32.868  1.0292 0.6816864E-02  1.467263  
1 1 1 2  17 5  o 383.853 2.1534 1473.92 16.529  1462.11 23.112  1486.27 23.647  382.282 3.0229 385.425 3.0676 -3.143005      4.306793  
1 1 1 2  17 6  o 115.910 0.8292 134.354 1.9018  134.309 2.5127  134.414 2.9098  115.888 1.0841 115.932 1.2550 -0.4401398E-01 1.658377  
1 1 1 2  17 7  o 61.189  0.7168 37.411  0.8769  36.336  1.2182  38.568  1.2632  60.277  1.0105 62.101  1.0171 -1.824089      1.433699  
1 1 1 2  17 8  o 212.003 1.4265 449.558 6.0483  449.134 8.5421  449.984 8.5652  211.902 2.0156 212.103 2.0191 -0.2002258     2.852967  
1 1 1 2  17 9  o 114.721 0.8945 131.212 2.0456  126.881 2.7648  136.449 3.0406  112.636 1.2273 116.805 1.3016 -4.169136      1.788978  
1 1 1 2  17 10 o 95.298  0.7486 90.817  1.4139  90.871  2.1491  90.775  1.8775  95.322  1.1273 95.273  0.9853 0.4950714E-01  1.497203  
1 1 1 2  17 11 o 73.172  0.6520 53.527  0.9540  52.604  1.3343  54.493  1.3645  72.526  0.9198 73.817  0.9242 -1.291199      1.303954  
1 1 1 2  17 12 o 91.703  0.9256 84.376  1.6710  82.545  2.5894  85.681  2.1873  90.847  1.4252 92.559  1.1816 -1.712074      1.851276  
1 1 1 2  17 13 o 355.339 2.3179 1264.06 16.473  1263.21 23.268  1264.91 23.325  355.220 3.2751 355.458 3.2810 -0.2382202     4.635857  
1 1 1 2  17 14 o 156.351 1.1240 244.415 3.5134  248.218 5.0536  240.856 4.8878  157.527 1.6040 155.174 1.5750 2.352921       2.247983  
1 1 1 2  17 15 o 30.854  0.9160 9.5272  0.5648  9.0796  0.7994  9.9733  0.7980  30.129  1.3266 31.578  1.2636 -1.448275      1.832047  
1 1 1 2  17 16 o 106.057 0.7565 112.372 1.6031  115.333 2.3276  109.701 2.2112  107.385 1.0838 104.730 1.0556 2.654602       1.512923  
1 1 1 2  17 17 o 86.881  0.7124 75.180  1.1952  74.305  1.5014  76.693  1.9749  86.195  0.8709 87.566  1.1276 -1.370552      1.424810  
1 1 1 2  17 18 o 109.614 0.9553 119.133 1.9507  117.328 2.3536  123.094 3.4864  108.306 1.0866 110.923 1.5715 -2.616158      1.910591  
1 1 1 2  17 19 o 103.945 0.7756 107.225 1.5462  105.154 1.9210  111.036 2.6054  102.534 0.9368 105.355 1.2365 -2.820999      1.551285  
1 1 1 2  17 20 o 160.867 1.0254 258.909 3.1966  258.829 4.0478  259.041 5.2107  160.846 1.2583 160.888 1.6193 -0.4226685E-01 2.050735  
1 1 1 2  17 21 o 29.043  0.9494 8.2973  0.5339  7.9020  0.6682  8.9953  0.8879  28.104  1.1888 29.981  1.4807 -1.877371      1.898874  
1 1 1 2  17 22 o 107.034 0.7912 114.658 1.6417  114.787 2.0807  114.444 2.6723  107.120 0.9712 106.948 1.2493 0.1722641      1.582431  
1 1 1 2  17 23 o 127.898 0.8803 163.616 2.1836  163.368 2.7673  164.024 3.5545  127.781 1.0828 128.015 1.3883 -0.2341766     1.760681  
1 1 1 2  17 24 o 27.891  0.9506 7.7936  0.5297  7.4159  0.7515  8.1664  0.7466  27.218  1.3806 28.563  1.3070 -1.345617      1.901116  
1 1 1 2  17 25 o 70.709  0.6802 50.026  0.9619  50.292  1.3599  49.760  1.3608  70.897  0.9590 70.521  0.9648 0.3768005      1.360364  
1 1 1 2  17 26 o 36.615  0.8186 13.401  0.5991  12.851  0.8306  13.997  0.8650  35.834  1.1590 37.397  1.1565 -1.563622      1.637250  
1 1 1 2  17 27 o 61.839  0.7616 38.416  0.9317  39.306  1.2383  37.253  1.4145  62.672  0.9879 61.005  1.1593 1.667034       1.523183  
1 1 1 2  17 28 o 81.115  0.8755 66.145  1.3577  66.808  1.6926  64.948  2.2737  81.702  1.0359 80.528  1.4117 1.174591       1.750991  
1 1 1 2  17 29 o 28.592  1.6311 7.8806  0.7615  8.7917  1.6992  7.6517  0.8519  29.549  2.8752 27.634  1.5413 1.914648       3.262251  
1 1 1 2  17 30 o 48.050  1.1274 22.969  1.0788  25.065  1.6188  21.294  1.4470  50.006  1.6186 46.094  1.5696 3.911610       2.254704  
1 1 1 2  17 31 o 87.793  0.8850 77.216  1.5539  77.609  2.2040  76.828  2.1911  88.015  1.2521 87.571  1.2510 0.4436798      1.769943  
1 1 1 2  17 32 f 107.604 0.8887 115.611 1.8832  113.737 2.4482  118.326 2.9472  106.558 1.1488 108.650 1.3563 -2.092537      1.777417  
1 1 1 2  17 33 o 84.900  0.8366 72.467  1.4134  74.847  1.9244  69.680  2.0828  86.429  1.1133 83.372  1.2491 3.057533       1.673191  
1 1 1 2  17 34 o 34.364  1.1802 11.838  0.8099  12.667  1.1824  11.105  1.1117  35.495  1.6656 33.233  1.6726 2.261368       2.360475  
1 1 1 2  17 35 o 35.301  1.0026 12.518  0.7078  12.660  1.0014  12.375  1.0006  35.503  1.4103 35.100  1.4254 0.4029579      2.005174  
1 1 1 2  17 36 o 11.926  2.3567 1.4973  0.5966  1.0846  0.8305  1.9375  0.8577  10.412  3.4357 13.439  3.2270 -3.027140      4.713489  
1 1 1 2  17 37 o 43.258  0.8956 18.815  0.7743  18.295  1.0715  19.383  1.1203  42.635  1.2565 43.881  1.2765 -1.245235      1.791205  
1 1 1 2  17 38 o 28.997  1.1211 8.5156  0.6501  8.6105  0.9204  8.4213  0.9184  29.159  1.5783 28.834  1.5926 0.3254147      2.242155  
1 1 1 2  17 39 o 49.071  0.8412 24.307  0.8247  23.625  1.1363  25.066  1.1989  48.351  1.1751 49.791  1.2039 -1.439861      1.682325  
1 1 1 2  17 40 o 35.149  0.9693 12.559  0.6813  12.283  0.9545  12.845  0.9728  34.755  1.3732 35.544  1.3685 -0.7887077     1.938660  
1 1 1 2  17 41 o 9.1116  2.2884 0.8131  0.5478  1.2228  0.7645  0.3807  0.7854  10.410  3.2879 7.8128  3.1839 2.597610       4.576859  
1 1 1 2  17 42 o 9.7557  2.0719 0.9052  0.5535  2.0598  0.7787  -0.2740 0.7869  13.247  3.0071 6.2643  2.8510 6.982713       4.143757  
1 1 1 2  17 43 o 37.942  0.9635 14.878  0.7312  14.922  1.0351  14.834  1.0330  37.999  1.3620 37.886  1.3633 0.1131554      1.927097  
1 1 1 2  17 44 o 8.7782  2.5553 0.6044  0.7726  1.3498  1.0807  -0.1746 1.1048  10.247  3.8657 7.3091  3.3428 2.938069       5.110623  
1 1 1 2  17 45 o 6.8355  2.0836 -0.0646 0.5915  -1.1537 0.8850  0.8146  0.7952  5.2780  2.5741 8.3930  3.2771 -3.114954      4.167182  
1 1 1 2  17 46 o 15.998  2.2230 3.3953  0.6934  4.0194  0.9763  2.7602  0.9849  18.103  2.6965 13.892  3.5350 4.211313       4.446095  
1 1 1 2  18 0  o 11.127  3.1842 1.5066  0.6136  1.5066  0.6136  1.5066  0.6136  11.127  3.1842 11.127  3.1842 -0.000000      0.000000  
1 1 1 2  18 1  o 345.642 1.9478 1195.19 13.465  1196.94 19.088  1193.46 18.997  345.894 2.7592 345.390 2.7501 0.5032349      3.895680  
1 1 1 2  18 2  o 405.988 2.2755 1649.17 18.475  1656.24 26.285  1642.26 25.973  406.848 3.2304 405.128 3.2056 1.719879       4.550934  
1 1 1 2  18 3  o 442.505 2.4747 1959.35 21.899  1969.88 31.205  1949.13 30.741  443.675 3.5166 441.335 3.4827 2.339935       4.949358  
1 1 1 2  18 4  o 269.051 1.6592 724.395 8.8436  726.141 11.734  722.099 13.455  269.433 2.1775 268.669 2.5041 0.7630615      3.318454  
1 1 1 2  18 5  o 165.854 1.1608 275.118 3.8506  275.746 5.4612  274.498 5.4299  166.042 1.6445 165.667 1.6388 0.3758850      2.321676  
1 1 1 2  18 6  o 192.981 1.3176 372.467 5.0852  374.622 7.2456  370.376 7.1386  193.531 1.8719 192.431 1.8549 1.099655       2.635271  
1 1 1 2  18 7  o 231.747 1.5489 537.040 7.1763  530.770 9.9848  543.740 10.321  230.349 2.1673 233.145 2.2135 -2.796005      3.097865  
1 1 1 2  18 8  o 180.583 1.0793 326.155 3.8982  326.595 5.5230  325.719 5.5029  180.705 1.5282 180.462 1.5247 0.2426147      2.158694  
1 1 1 2  18 9  o 198.174 1.1692 392.766 4.6337  395.613 6.6137  390.022 6.4940  198.879 1.6627 197.469 1.6443 1.409958       2.338475  
1 1 1 2  18 10 o 122.498 0.8801 150.227 2.1369  148.942 3.2389  151.217 2.8435  122.032 1.3271 122.963 1.1563 -0.9307709     1.760123  
1 1 1 2  18 11 o 263.271 1.7490 693.488 9.2083  698.032 13.132  689.093 12.916  264.119 2.4859 262.424 2.4609 1.694885       3.497979  
1 1 1 2  18 12 o 338.396 2.2126 1146.18 14.972  1155.30 21.396  1137.43 20.958  339.713 3.1492 337.079 3.1088 2.633362       4.425137  
1 1 1 2  18 13 o 291.211 1.7979 848.358 10.351  846.707 13.639  850.600 15.897  290.893 2.3443 291.529 2.7266 -0.6363831     3.595849  
1 1 1 2  18 14 o 237.992 1.3801 566.016 6.5607  554.328 9.0186  579.155 9.5617  235.387 1.9157 240.596 1.9871 -5.209335      2.760139  
1 1 1 2  18 15 o 203.293 1.2019 413.389 4.8858  410.039 6.8353  416.889 6.9863  202.452 1.6881 204.134 1.7112 -1.682785      2.403746  
1 1 1 2  18 16 o 214.313 1.2591 459.546 5.3969  459.478 7.6255  459.615 7.6392  214.297 1.7792 214.329 1.7821 -0.3167725E-01 2.518214  
1 1 1 2  18 17 o 63.199  0.6759 39.946  0.8543  39.668  1.2023  40.229  1.2141  62.977  0.9546 63.421  0.9572 -0.4441338     1.351793  
1 1 1 2  18 18 o 127.117 0.8610 162.173 2.1338  164.064 2.7369  159.243 3.4073  128.070 1.0685 126.164 1.3503 1.905899       1.721952  
1 1 1 2  18 19 o 58.971  0.7241 34.834  0.8452  35.127  1.1204  34.447  1.2876  59.261  0.9453 58.681  1.0971 0.5793762      1.448191  
1 1 1 2  18 20 o 48.918  0.7217 23.557  0.6809  22.568  0.8484  25.347  1.1416  47.500  0.8930 50.335  1.1340 -2.835442      1.443436  
1 1 1 2  18 21 o 70.459  0.6980 49.566  0.9507  49.288  1.1978  50.039  1.5630  70.196  0.8532 70.722  1.1050 -0.5261154     1.396060  
1 1 1 2  18 22 o 29.593  0.9630 8.8095  0.5542  8.9602  0.7089  8.5726  0.8888  29.924  1.1845 29.263  1.5187 0.6604710      1.925985  
1 1 1 2  18 23 o 147.910 0.9777 218.789 2.7988  218.140 3.5349  219.879 4.5819  147.636 1.1972 148.184 1.5460 -0.5476379     1.955352  
1 1 1 2  18 24 o 64.753  0.7209 41.749  0.9005  41.186  1.1291  42.733  1.4926  64.162  0.8799 65.344  1.1421 -1.182655      1.441734  
1 1 1 2  18 25 o 67.159  0.6924 45.132  0.9299  45.247  1.3094  45.015  1.3210  67.246  0.9736 67.072  0.9848 0.1734314      1.384770  
1 1 1 2  18 26 o 67.950  0.8180 46.217  1.1117  46.521  1.5712  45.913  1.5731  68.173  1.1524 67.726  1.1613 0.4468155      1.636057  
1 1 1 2  18 27 o 25.416  1.4454 6.6130  0.7159  7.2148  0.9409  5.7856  1.1033  26.828  1.7536 24.004  2.2982 2.824373       2.890810  
1 1 1 2  18 28 o 115.077 1.3295 133.408 2.6605  131.571 5.2680  134.038 3.0824  114.463 2.3012 115.693 1.3322 -1.230003      2.658973  
1 1 1 2  18 29 o 19.041  2.0573 3.6579  0.7813  3.7131  1.0706  3.5949  1.1428  19.201  2.7879 18.881  3.0263 0.3200321      4.114697  
1 1 1 2  18 30 o 90.397  0.9948 81.685  1.7501  80.973  2.2268  82.837  2.8305  89.906  1.2384 90.888  1.5572 -0.9825363     1.989560  
1 1 1 2  18 31 o 61.776  0.7611 38.216  0.9404  38.501  1.3271  37.928  1.3327  62.008  1.0701 61.544  1.0827 0.4638176      1.522291  
1 1 1 2  18 32 o 52.114  0.8078 27.184  0.8413  28.708  1.2103  25.759  1.1703  53.527  1.1306 50.701  1.1542 2.825981       1.615655  
1 1 1 2  18 33 o 48.712  0.9719 23.805  0.9457  22.226  1.3239  25.451  1.3514  47.059  1.4066 50.366  1.3416 -3.306561      1.943818  
1 1 1 2  18 34 o 33.566  1.1855 11.330  0.7958  11.520  1.1358  11.147  1.1154  33.843  1.6780 33.290  1.6752 0.5522041      2.371067  
1 1 1 2  18 35 o 67.027  0.7739 45.075  1.0373  46.132  1.4757  44.042  1.4585  67.805  1.0882 66.249  1.1007 1.555740       1.547862  
1 1 1 2  18 36 f 41.792  0.9106 17.593  0.7600  18.662  1.0736  16.518  1.0760  43.074  1.2462 40.509  1.3282 2.565582       1.821247  
1 1 1 2  18 37 o 19.619  1.5326 3.9345  0.6005  4.1981  0.8523  3.6748  0.8461  20.285  2.1008 18.954  2.2320 1.330656       3.065141  
1 1 1 2  18 38 o 62.522  0.7946 39.405  0.9931  38.901  1.3802  39.947  1.4300  62.113  1.1111 62.931  1.1362 -0.8179245     1.589132  
1 1 1 2  18 39 o 29.209  1.1036 8.7105  0.6442  9.0823  0.9086  8.3348  0.9134  29.851  1.5220 28.568  1.5987 1.282701       2.207291  
1 1 1 2  18 40 o 13.384  2.1619 2.0185  0.5671  1.8064  0.7925  2.2411  0.8119  12.611  3.1486 14.156  2.9633 -1.545906      4.323733  
1 1 1 2  18 41 o 15.553  1.8545 2.6745  0.5634  2.8426  0.7970  2.5067  0.7966  16.209  2.4585 14.897  2.7771 1.312294       3.708969  
1 1 1 2  18 42 o 27.649  1.1713 7.9751  0.6463  7.3143  0.9045  8.6644  0.9238  26.440  1.7105 28.857  1.6007 -2.416285      2.342616  
1 1 1 2  18 43 o 21.922  1.5305 5.2497  0.6604  5.3094  0.8666  5.1668  1.0200  22.243  1.9480 21.600  2.3611 0.6431732      3.060995  
1 1 1 2  18 44 o 6.0937  2.0512 -0.6575 0.6809  -0.9842 1.0962  -0.4523 0.8688  6.1522  2.9691 6.0351  2.8310 0.1170859      4.102464  
1 1 1 2  18 45 o 23.491  1.3248 6.0711  0.6220  5.7765  0.8680  6.3821  0.8917  22.878  1.8971 24.103  1.8497 -1.225252      2.649565  
1 1 1 2  18 46 o 7.6633  2.3339 0.6258  0.6497  0.7401  0.9185  0.5113  0.9192  7.8931  3.3476 7.4335  3.2530 0.4595470      4.667843  
1 1 1 2  19 0  o 138.238 1.2419 191.153 3.4331  191.153 3.4331  191.153 3.4331  138.238 1.2419 138.238 1.2419 -0.000000      0.000000  
1 1 1 2  19 1  o 167.049 1.1017 277.860 3.6145  272.744 4.6673  285.526 5.7131  165.139 1.4132 168.959 1.6907 -3.820663      2.203494  
1 1 1 2  19 2  o 309.295 2.0275 957.154 12.542  956.614 17.725  957.695 17.749  309.207 2.8662 309.382 2.8685 -0.1744995     4.054998  
1 1 1 2  19 3  o 227.930 1.5294 519.679 6.9717  520.870 9.8903  518.503 9.8288  228.189 2.1671 227.671 2.1586 0.5188751      3.058726  
1 1 1 2  19 4  o 449.182 2.9040 2019.93 26.087  2010.85 36.657  2029.26 37.132  448.161 4.0897 450.203 4.1239 -2.041870      5.807909  
1 1 1 2  19 5  f 245.462 1.6354 602.674 8.0274  598.140 11.241  607.391 11.467  244.521 2.2986 246.404 2.3269 -1.882263      3.270787  
1 1 1 2  19 6  o 305.074 1.7333 931.068 10.575  936.441 15.077  925.867 14.836  305.939 2.4641 304.208 2.4384 1.730560       3.466649  
1 1 1 2  19 7  o 385.303 2.3439 1484.44 17.834  1495.98 27.542  1476.11 23.404  386.562 3.5624 384.044 3.0470 2.518097       4.687767  
1 1 1 2  19 8  o 240.329 1.6100 577.872 7.7383  578.988 10.962  576.763 10.925  240.560 2.2785 240.097 2.2751 0.4625397      3.219907  
1 1 1 2  19 9  o 177.019 1.2389 312.535 4.3731  324.880 6.4858  302.245 5.9215  180.213 1.7995 173.825 1.7033 6.387985       2.477784  
1 1 1 2  19 10 o 209.546 1.4281 439.260 5.9843  437.011 8.3952  441.584 8.5325  209.002 2.0084 210.091 2.0307 -1.089584      2.856105  
1 1 1 2  19 11 o 128.045 1.0541 161.831 2.4846  158.578 2.9648  169.504 4.5533  125.918 1.1773 130.171 1.7490 -4.253448      2.108288  
1 1 1 2  19 12 o 418.670 2.3507 1755.27 19.684  1753.85 27.809  1756.69 27.864  418.501 3.3225 418.839 3.3263 -0.3381653     4.701447  
1 1 1 2  19 13 o 187.641 1.1239 352.106 4.2162  348.092 5.8738  356.371 6.0555  186.539 1.5744 188.743 1.6042 -2.204010      2.247705  
1 1 1 2  19 14 f 169.507 1.0341 287.416 3.5057  288.569 4.9796  286.283 4.9364  169.844 1.4659 169.170 1.4590 0.6738892      2.068251  
1 1 1 2  19 15 o 57.645  0.7260 33.354  0.8332  31.757  1.2200  34.750  1.1406  56.347  1.0826 58.944  0.9675 -2.596867      1.451929  
1 1 1 2  19 16 o 172.709 1.0529 298.420 3.6368  299.696 5.1658  297.165 5.1210  173.075 1.4923 172.343 1.4857 0.7321014      2.105809  
1 1 1 2  19 17 o 137.938 0.9596 190.248 2.6198  189.574 3.4613  191.151 4.0085  137.657 1.2572 138.219 1.4501 -0.5618744     1.919172  
1 1 1 2  19 18 o 107.142 0.9054 114.505 1.9352  110.333 2.6259  119.464 2.8629  105.014 1.2503 109.270 1.3100 -4.256203      1.810873  
1 1 1 2  19 19 o 76.112  0.7044 58.078  1.0403  58.484  1.3223  57.418  1.6854  76.465  0.8646 75.758  1.1123 0.7066193      1.408846  
1 1 1 2  19 20 o 52.815  0.8307 27.940  0.7851  27.979  0.9235  27.839  1.4910  52.887  0.8731 52.742  1.4135 0.1450424      1.661435  
1 1 1 2  19 21 o 102.562 0.7828 105.092 1.5506  104.638 1.9518  105.869 2.5530  102.270 0.9542 102.854 1.2411 -0.5836716     1.565505  
1 1 1 2  19 22 o 120.920 0.8580 146.178 2.0073  145.712 2.5336  146.964 3.2897  120.674 1.0498 121.165 1.3575 -0.4920425     1.716047  
1 1 1 2  19 23 o 127.848 0.9326 163.970 2.3738  167.596 3.2285  159.702 3.5024  129.397 1.2475 126.299 1.3865 3.098221       1.865146  
1 1 1 2  19 24 o 171.109 1.1494 292.744 3.8839  289.984 5.0927  296.582 6.0046  170.169 1.4964 172.050 1.7450 -1.881378      2.298742  
1 1 1 2  19 25 o 22.557  1.2984 5.1166  0.5797  4.9837  0.8796  5.2187  0.7707  22.293  1.9727 22.821  1.6887 -0.5282211     2.596781  
1 1 1 2  19 26 o 70.351  1.1216 47.362  1.2307  46.104  1.3566  53.210  2.9251  67.873  0.9994 72.829  2.0082 -4.956024      2.243134  
1 1 1 2  19 27 o 43.549  1.0264 19.089  0.8841  19.681  1.1773  18.324  1.3390  44.332  1.3278 42.765  1.5655 1.567150       2.052770  
1 1 1 2  19 28 o 41.213  1.2067 17.021  0.9926  16.869  1.3587  17.194  1.4536  41.020  1.6562 41.407  1.7553 -0.3864822     2.413311  
1 1 1 2  19 29 o 140.674 1.0832 198.386 3.0475  200.115 4.3323  196.692 4.2877  141.281 1.5332 140.067 1.5306 1.213211       2.166431  
1 1 1 2  19 30 o 62.062  0.7674 38.572  0.9524  37.991  1.3490  39.149  1.3450  61.595  1.0950 62.528  1.0755 -0.9326782     1.534847  
1 1 1 2  19 31 o 20.532  1.4758 4.2430  0.6054  4.0012  0.8498  4.4923  0.8628  19.935  2.1313 21.129  2.0418 -1.193827      2.951534  
1 1 1 2  19 32 o 75.556  0.7605 57.189  1.1491  58.102  1.6404  56.310  1.6103  76.148  1.0771 74.964  1.0740 1.183159       1.521084  
1 1 1 2  19 33 o 37.916  1.0995 14.444  0.8337  14.819  1.1892  14.081  1.1690  38.401  1.5484 37.431  1.5616 0.9700775      2.199060  
1 1 1 2  19 34 o 76.613  0.7698 58.868  1.1792  58.502  1.6460  59.255  1.6903  76.371  1.0776 76.856  1.0996 -0.4854126     1.539637  
1 1 1 2  19 35 o 44.816  0.8716 20.124  0.7799  18.709  1.0696  21.730  1.1395  43.138  1.2397 46.494  1.2254 -3.355587      1.743138  
1 1 1 2  19 36 o 46.261  0.8555 21.561  0.7907  22.276  1.1053  20.811  1.1316  47.056  1.1744 45.466  1.2444 1.590435       1.711079  
1 1 1 2  19 37 f 59.820  0.7865 36.043  0.9404  36.076  1.3076  36.008  1.3535  59.856  1.0923 59.784  1.1320 0.7163239E-01  1.573086  
1 1 1 2  19 38 o 25.955  1.2090 6.8846  0.6269  6.7075  0.8625  7.0829  0.9129  25.611  1.6838 26.300  1.7355 -0.6888180     2.418084  
1 1 1 2  19 39 o 16.885  1.7593 3.0762  0.5688  3.6966  0.8042  2.4552  0.8047  18.832  2.1352 14.938  2.7968 3.893620       3.518700  
1 1 1 2  19 40 f 9.4575  2.3273 0.9475  0.5477  1.2001  0.7742  0.6946  0.7748  10.290  3.3149 8.6249  3.2675 1.665124       4.654539  
1 1 1 2  19 41 o 34.065  0.9999 11.967  0.6811  11.857  0.9519  12.082  0.9749  33.913  1.4034 34.217  1.4246 -0.3038826     1.999718  
1 1 1 2  19 42 o 10.800  2.1581 1.3624  0.5652  2.3606  0.8035  0.3851  0.7951  14.067  2.9504 7.5319  3.1503 6.535239       4.316189  
1 1 1 2  19 43 o 10.613  2.7767 1.5183  0.7814  1.4526  1.0968  1.5861  1.1136  10.442  3.9038 10.784  3.9497 -0.3417692     5.553325  
1 1 1 2  19 44 o 7.9659  2.3272 0.5667  0.6019  0.9487  0.9203  0.2811  0.7957  8.8584  3.5068 7.0734  3.0605 1.784995       4.654468  
1 1 1 2  19 45 o 9.3241  2.5080 1.2268  0.6673  1.6664  0.9499  0.7986  0.9375  10.453  3.6655 8.1955  3.4240 2.257267       5.015917  
1 1 1 2  20 0  o 328.815 3.7343 1082.30 24.551  1082.30 24.551  1082.30 24.551  328.815 3.7343 328.815 3.7343 -0.000000      0.000000  
1 1 1 2  20 1  o 280.139 2.2723 785.267 12.727  794.733 18.286  776.374 17.724  281.773 3.2449 278.505 3.1820 3.268433       4.544684  
1 1 1 2  20 2  o 260.640 2.1260 679.868 11.082  683.637 15.778  676.198 15.568  261.352 3.0185 259.928 2.9947 1.424103       4.252025  
1 1 1 2  20 3  o 416.823 3.0164 1743.67 24.750  1722.41 38.455  1758.71 32.338  414.582 4.6378 419.064 3.8583 -4.481323      6.032870  
1 1 1 2  20 4  f 86.740  0.8121 75.170  1.4075  76.985  2.0430  73.531  1.9420  87.735  1.1643 85.745  1.1324 1.990219       1.624190  
1 1 1 2  20 5  o 70.272  0.7880 49.382  1.1074  50.006  1.5766  48.775  1.5558  70.710  1.1148 69.835  1.1139 0.8752975      1.575966  
1 1 1 2  20 6  o 178.589 1.2488 318.933 4.4587  322.985 6.4094  315.133 6.2065  179.687 1.7835 177.490 1.7484 2.196381       2.497561  
1 1 1 2  20 7  o 193.443 1.3335 374.238 5.1574  378.556 7.4026  370.166 7.1894  194.527 1.9027 192.360 1.8687 2.166595       2.666940  
1 1 1 2  20 8  o 213.703 1.4536 456.848 6.2121  460.188 8.8738  453.637 8.6993  214.469 2.0688 212.938 2.0427 1.530746       2.907295  
1 1 1 2  20 9  o 68.996  0.7429 47.581  1.0103  47.440  1.3201  47.781  1.5695  68.873  0.9584 69.119  1.1353 -0.2456741     1.485745  
1 1 1 2  20 10 o 130.507 0.8538 170.335 2.2284  168.969 3.1279  171.742 3.1754  129.976 1.2033 131.038 1.2116 -1.061890      1.707594  
1 1 1 2  20 11 o 88.541  0.7027 78.398  1.2442  77.651  1.7477  79.166  1.7717  88.114  0.9917 88.968  0.9957 -0.8548279     1.405300  
1 1 1 2  20 12 o 166.273 1.1007 276.969 3.6346  279.993 4.8739  273.181 5.4553  167.301 1.4566 165.245 1.6507 2.055756       2.201466  
1 1 1 2  20 13 o 63.452  0.6812 40.183  0.8635  38.402  1.1879  42.179  1.2573  61.964  0.9586 64.940  0.9681 -2.975788      1.362361  
1 1 1 2  20 14 o 107.299 0.7667 115.157 1.6454  115.582 2.3344  114.737 2.3195  107.496 1.0858 107.102 1.0828 0.3939056      1.533456  
1 1 1 2  20 15 o 122.649 0.8257 150.476 2.0253  150.089 2.8495  150.872 2.8791  122.490 1.1632 122.809 1.1722 -0.3185883     1.651356  
1 1 1 2  20 16 o 106.438 0.7678 113.330 1.6344  113.264 2.3021  113.397 2.3208  106.407 1.0817 106.470 1.0899 -0.6219482E-01 1.535554  
1 1 1 2  20 17 o 114.312 0.8008 130.700 1.8307  132.438 2.6146  129.028 2.5641  115.057 1.1362 113.566 1.1289 1.490479       1.601685  
1 1 1 2  20 18 o 150.060 1.0323 224.488 3.0468  220.725 3.9486  230.026 4.7898  148.522 1.3293 151.599 1.5798 -3.077225      2.064626  
1 1 1 2  20 19 o 139.531 0.9090 194.770 2.5361  192.638 3.5381  197.023 3.6370  138.747 1.2750 140.315 1.2960 -1.568771      1.818051  
1 1 1 2  20 20 o 36.881  0.8444 13.756  0.6045  14.250  0.7751  12.989  0.9660  37.739  1.0269 36.023  1.3408 1.715767       1.688838  
1 1 1 2  20 21 o 156.245 1.0690 243.572 3.2894  239.579 4.2762  249.361 5.1483  154.699 1.3821 157.792 1.6313 -3.092728      2.138100  
1 1 1 2  20 22 o 107.344 0.8545 115.364 1.8201  115.585 2.4278  115.080 2.7502  107.468 1.1295 107.220 1.2825 0.2476273      1.708989  
1 1 1 2  20 23 o 93.200  0.8857 87.793  1.5053  89.041  1.7989  84.879  2.7490  94.335  0.9535 92.065  1.4930 2.269501       1.771467  
1 1 1 2  20 24 o 68.934  0.8470 48.294  1.0669  49.403  1.2800  45.771  1.9311  70.265  0.9108 67.603  1.4282 2.662193       1.693934  
1 1 1 2  20 25 o 98.467  1.2011 96.279  1.8736  95.712  2.0852  98.654  4.2685  97.789  1.0662 99.145  2.1527 -1.355698      2.402245  
1 1 1 2  20 26 o 100.495 0.8890 101.120 1.7867  99.994  2.5257  102.247 2.5278  99.934  1.2637 101.055 1.2507 -1.120888      1.777938  
1 1 1 2  20 27 o 17.042  2.0149 3.0697  0.6278  2.6957  1.0575  3.2733  0.7802  16.030  3.4014 18.053  2.1608 -2.022690      4.029716  
1 1 1 2  20 28 o 75.037  0.9386 56.163  1.3830  55.140  1.7854  57.697  2.1867  74.199  1.2031 75.875  1.4410 -1.675766      1.877198  
1 1 1 2  20 29 o 20.856  1.5955 4.5076  0.6452  3.5803  0.9689  5.2464  0.8649  18.852  2.5698 22.859  1.8918 -4.007099      3.191032  
1 1 1 2  20 30 o 15.835  1.9110 2.5701  0.5901  2.2766  0.8182  2.8882  0.8518  14.755  2.8754 16.915  2.5177 -2.160639      3.821917  
1 1 1 2  20 31 o 44.968  0.8637 20.260  0.7765  19.769  1.0819  20.781  1.1150  44.407  1.2182 45.528  1.2246 -1.121536      1.727303  
1 1 1 2  20 32 o 60.438  0.9140 36.573  1.1034  34.252  1.5236  39.133  1.6002  58.424  1.3039 62.452  1.2812 -4.027504      1.827982  
1 1 1 2  20 33 o 38.468  1.1026 14.893  0.8459  13.465  1.1852  16.375  1.2076  36.579  1.6201 40.358  1.4961 -3.778854      2.205236  
1 1 1 2  20 34 o 16.468  1.8066 2.7688  0.5948  2.6617  0.8320  2.8806  0.8506  16.139  2.5777 16.796  2.5320 -0.6568184     3.613286  
1 1 1 2  20 35 o 13.213  2.1852 1.8770  0.5722  1.4566  0.7930  2.3338  0.8265  11.638  3.2714 14.788  2.8978 -3.150277      4.370307  
1 1 1 2  20 36 o 54.675  0.8033 30.112  0.8778  30.804  1.2289  29.391  1.2543  55.325  1.1107 54.025  1.1609 1.299709       1.606594  
1 1 1 2  20 37 o 13.717  2.1242 2.0824  0.5667  2.1924  0.7900  1.9658  0.8133  14.139  2.8935 13.296  3.1107 0.8429022      4.248392  
1 1 1 2  20 38 o 23.765  1.2568 5.8034  0.5972  5.7004  0.8331  5.9122  0.8565  23.551  1.7688 23.978  1.7859 -0.4272537     2.513572  
1 1 1 2  20 39 o 24.695  1.2167 6.2875  0.6005  6.3483  0.8360  6.2228  0.8629  24.834  1.6833 24.556  1.7571 0.2781067      2.433300  
1 1 1 2  20 40 o 11.619  2.2248 1.6151  0.5489  2.0953  0.7676  1.1126  0.7853  13.428  2.9390 9.8094  3.3408 3.618584       4.449556  
1 1 1 2  20 41 o 6.1470  1.9690 -0.3999 0.5436  -0.9690 0.7510  0.2262  0.7878  5.0740  2.4508 7.2199  3.0825 -2.145879      3.937999  
1 1 1 2  20 42 o 13.114  2.3596 2.3083  0.6520  2.7325  0.8027  1.4853  1.1180  15.552  2.5807 10.675  3.9511 4.876350       4.719275  
1 1 1 2  20 43 o 10.853  2.6553 1.6145  0.7051  2.2390  1.0922  1.1682  0.9232  12.293  3.9348 9.4132  3.5665 2.879439       5.310610  
1 1 1 2  20 44 o 21.627  1.4603 5.2857  0.6295  4.8399  0.8907  5.7303  0.8896  20.596  2.1624 22.658  1.9631 -2.062119      2.920610  
1 1 1 2  20 45 o 9.3905  2.4744 1.3354  0.6613  1.9045  0.9265  0.7445  0.9441  10.924  3.6288 7.8567  3.3650 3.067611       4.948855  
1 1 1 2  21 0  o 113.676 1.1071 129.268 2.5164  129.268 2.5164  129.268 2.5164  113.676 1.1071 113.676 1.1071 0.000000       0.000000  
1 1 1 2  21 1  o 174.265 1.0564 303.755 3.6820  303.266 5.1968  304.248 5.2175  174.124 1.4923 174.406 1.4958 -0.2815552     2.112888  
1 1 1 2  21 2  o 157.391 1.0536 248.005 3.2876  249.500 4.3766  246.069 4.9803  157.939 1.3855 156.844 1.5877 1.094803       2.107219  
1 1 1 2  21 3  o 162.515 1.0835 263.972 3.4781  262.864 4.5679  265.500 5.3652  162.113 1.4089 162.917 1.6466 -0.8040161     2.167092  
1 1 1 2  21 4  o 171.212 1.1296 292.953 3.8193  291.554 5.0127  294.889 5.8972  170.729 1.4680 171.695 1.7174 -0.9659882     2.259298  
1 1 1 2  21 5  o 161.552 0.9975 260.946 3.2218  264.780 4.6307  257.349 4.4853  162.701 1.4231 160.402 1.3982 2.298630       1.994990  
1 1 1 2  21 6  o 61.010  0.6731 37.226  0.8213  37.253  1.1602  37.199  1.1627  61.032  0.9505 60.987  0.9532 0.4446793E-01  1.346152  
1 1 1 2  21 7  o 168.202 1.0301 282.973 3.4652  285.086 4.9393  280.926 4.8625  168.820 1.4629 167.584 1.4508 1.235947       2.060297  
1 1 1 2  21 8  o 261.850 1.5078 685.875 7.8933  694.322 11.346  677.952 10.988  263.410 2.1537 260.290 2.1108 3.120361       3.015584  
1 1 1 2  21 9  o 271.478 1.5595 737.536 8.4670  740.700 12.043  734.444 11.906  272.052 2.2134 270.903 2.1975 1.149811       3.118990  
1 1 1 2  21 10 o 176.574 1.0716 311.904 3.7844  311.209 5.3388  312.605 5.3651  176.377 1.5135 176.771 1.5175 -0.3948669     2.143235  
1 1 1 2  21 11 o 125.842 0.8400 158.362 2.1136  160.187 3.0301  156.632 2.9498  126.548 1.1972 125.136 1.1786 1.411446       1.680019  
1 1 1 2  21 12 o 280.557 1.6088 787.975 9.0269  785.173 12.703  790.834 12.830  280.054 2.2679 281.060 2.2825 -1.005890      3.217601  
1 1 1 2  21 13 o 36.405  0.8349 13.251  0.6077  12.816  0.8498  13.707  0.8694  35.793  1.1870 37.016  1.1743 -1.222965      1.669762  
1 1 1 2  21 14 o 243.706 1.4164 594.448 6.9016  601.072 9.9020  588.189 9.6246  245.024 2.0206 242.389 1.9854 2.635208       2.832769  
1 1 1 2  21 15 o 198.740 1.1862 395.163 4.7129  390.003 6.5486  400.706 6.7878  197.397 1.6588 200.083 1.6963 -2.686249      2.372498  
1 1 1 2  21 16 o 70.776  0.6894 50.099  0.9758  50.845  1.3914  49.377  1.3689  71.294  0.9758 70.257  0.9742 1.036896       1.378897  
1 1 1 2  21 17 o 86.591  0.7207 74.972  1.2476  73.665  1.7361  76.368  1.7941  85.812  1.0116 87.371  1.0267 -1.559387      1.441339  
1 1 1 2  21 18 o 61.960  0.7570 38.635  0.9306  36.331  1.3816  40.550  1.2591  60.256  1.1464 63.664  0.9888 -3.407425      1.513942  
1 1 1 2  21 19 o 29.324  1.0840 8.7491  0.6236  7.7379  0.9454  9.5281  0.8297  27.795  1.7006 30.852  1.3447 -3.057386      2.167996  
1 1 1 2  21 20 o 121.531 0.9062 147.907 2.1857  148.387 2.9184  147.294 3.2983  121.763 1.1984 121.299 1.3596 0.4640503      1.812346  
1 1 1 2  21 21 o 34.693  1.0333 11.954  0.6489  11.824  0.7667  12.282  1.2184  34.373  1.1153 35.012  1.7399 -0.6394577     2.066691  
1 1 1 2  21 22 o 81.369  0.8572 66.306  1.2557  66.349  1.4824  66.195  2.3626  81.433  0.9102 81.305  1.4529 0.1280594      1.714464  
1 1 1 2  21 23 o 46.029  0.8052 21.141  0.7164  20.951  0.9019  21.466  1.1795  45.756  0.9855 46.302  1.2737 -0.5467682     1.610451  
1 1 1 2  21 24 o 50.781  0.8887 25.961  0.8558  26.274  1.0577  25.367  1.4564  51.237  1.0322 50.324  1.4470 0.9126968      1.777452  
1 1 1 2  21 25 o 108.855 0.9445 118.699 1.8809  118.751 2.2452  118.578 3.4441  108.926 1.0306 108.784 1.5830 0.1421356      1.888920  
1 1 1 2  21 26 o 103.606 0.9250 107.395 1.9149  110.119 2.7802  104.936 2.6413  104.852 1.3258 102.359 1.2902 2.492981       1.849952  
1 1 1 2  21 27 o 62.161  0.9364 38.912  1.1544  36.980  1.7232  40.484  1.5550  60.746  1.4183 63.576  1.2229 -2.830166      1.872758  
1 1 1 2  21 28 o 48.906  0.9246 23.976  0.9039  24.425  1.2650  23.507  1.2920  49.377  1.2809 48.436  1.3337 0.9410591      1.849230  
1 1 1 2  21 29 f 68.527  0.7510 47.008  1.0289  48.633  1.4754  45.468  1.4355  69.680  1.0587 67.374  1.0653 2.306122       1.501934  
1 1 1 2  21 30 o 62.328  0.7678 38.926  0.9570  39.462  1.3527  38.390  1.3543  62.758  1.0777 61.898  1.0939 0.8600311      1.535625  
1 1 1 2  21 31 o 49.409  0.8247 24.481  0.8149  24.628  1.1485  24.333  1.1564  49.559  1.1587 49.260  1.1738 0.2991066      1.649347  
1 1 1 2  21 32 o 24.023  1.5190 5.7919  0.7237  6.9405  1.0685  4.8185  0.9836  26.220  2.0375 21.825  2.2534 4.395819       3.037953  
1 1 1 2  21 33 o 77.334  0.7720 60.042  1.1938  60.973  1.6814  59.095  1.6954  77.942  1.0786 76.725  1.1048 1.216599       1.544014  
1 1 1 2  21 34 o 21.186  1.4205 4.5583  0.6016  4.3559  0.8405  4.7710  0.8613  20.700  2.0302 21.672  1.9873 -0.9712505     2.840927  
1 1 1 2  21 35 o 12.922  2.1907 1.8266  0.5625  2.1320  0.7817  1.4986  0.8102  14.089  2.8737 11.756  3.3074 2.332869       4.381384  
1 1 1 2  21 36 f 30.186  1.0754 9.3298  0.6435  10.564  0.9010  8.0445  0.9195  32.278  1.3957 28.095  1.6363 4.183218       2.150703  
1 1 1 2  21 37 o 8.0354  2.2589 0.4475  0.5457  0.5442  0.7549  0.3416  0.7896  8.2563  3.1993 7.8145  3.1898 0.4418426      4.517818  
1 1 1 2  21 38 o 15.246  1.8804 2.5138  0.5572  2.1498  0.7702  2.9133  0.8070  13.899  2.8687 16.594  2.4318 -2.694758      3.760751  
1 1 1 2  21 39 o 10.888  2.0435 1.2813  0.5495  2.4465  0.7763  0.1115  0.7779  14.737  2.7365 7.0395  3.0356 7.697077       4.087000  
1 1 1 2  21 40 o 25.624  1.2193 6.8615  0.6235  6.2558  0.8644  7.5183  0.9001  24.416  1.7702 26.831  1.6773 -2.415197      2.438657  
1 1 1 2  21 41 o 23.456  1.4442 5.9128  0.6610  5.7971  0.8451  6.0952  1.0610  23.350  1.8095 23.562  2.2514 -0.2118740     2.888496  
1 1 1 2  21 42 o 17.261  2.4125 3.8208  0.8137  2.6497  1.1040  5.2137  1.2041  13.677  3.8650 20.844  2.8883 -7.167179      4.825013  
1 1 1 2  21 43 o 11.929  2.3086 1.8125  0.6219  3.0462  0.9476  0.8789  0.8243  15.341  3.1939 8.5168  3.3342 6.823776       4.617168  
1 1 1 2  21 44 o 14.750  2.1901 3.0359  0.6364  3.8151  0.8528  2.0566  0.9560  17.942  2.3764 11.558  3.6795 6.384460       4.380204  
1 1 1 2  22 0  o 25.259  1.5176 6.4502  0.7609  6.4502  0.7609  6.4502  0.7609  25.259  1.5176 25.259  1.5176 -0.000000      0.000000  
1 1 1 2  22 1  o 183.289 1.1051 335.961 4.0498  331.941 5.6463  340.220 5.8118  182.161 1.5498 184.417 1.5757 -2.256577      2.210146  
1 1 1 2  22 2  o 133.612 0.8698 178.546 2.3242  177.387 3.2624  179.739 3.3121  133.172 1.2249 134.052 1.2354 -0.8798065     1.739677  
1 1 1 2  22 3  o 55.117  0.6907 30.377  0.7613  29.917  1.0678  30.852  1.0859  54.693  0.9761 55.541  0.9776 -0.8480835     1.381468  
1 1 1 2  22 4  o 105.645 0.7585 111.520 1.6014  108.982 2.2140  114.305 2.3189  104.385 1.0605 106.904 1.0846 -2.518089      1.516913  
1 1 1 2  22 5  o 223.123 1.3072 498.112 5.8331  497.877 8.2478  498.346 8.2507  223.071 1.8487 223.176 1.8485 -0.1050110     2.614300  
1 1 1 2  22 6  f 198.947 1.1833 395.949 4.7080  393.516 6.6049  398.463 6.7126  198.326 1.6652 199.568 1.6818 -1.241882      2.366667  
1 1 1 2  22 7  o 134.408 0.8763 180.673 2.3553  179.057 3.2966  182.357 3.3663  133.794 1.2320 135.021 1.2466 -1.226807      1.752653  
1 1 1 2  22 8  o 129.139 0.9201 166.601 2.3479  168.240 3.6200  165.411 3.0848  129.683 1.3957 128.595 1.1994 1.088409       1.840274  
1 1 1 2  22 9  o 43.275  0.7452 18.733  0.6450  18.492  0.9126  18.973  0.9117  42.997  1.0612 43.553  1.0466 -0.5557785     1.490490  
1 1 1 2  22 10 o 92.704  0.7216 85.945  1.3376  85.045  1.8725  86.882  1.9115  92.209  1.0154 93.199  1.0255 -0.9903946     1.443121  
1 1 1 2  22 11 o 95.724  0.7333 91.623  1.4036  93.088  2.0124  90.236  1.9587  96.468  1.0430 94.979  1.0311 1.488846       1.466663  
1 1 1 2  22 12 o 38.354  0.7905 14.718  0.6063  14.962  0.8564  14.472  0.8586  38.673  1.1072 38.035  1.1287 0.6378250      1.581074  
1 1 1 2  22 13 o 60.293  0.6893 36.362  0.8311  36.239  1.1692  36.488  1.1816  60.190  0.9713 60.396  0.9782 -0.2064400     1.378532  
1 1 1 2  22 14 o 87.754  0.7190 77.022  1.2617  77.752  1.8025  76.322  1.7667  88.161  1.0223 87.347  1.0113 0.8142471      1.437986  
1 1 1 2  22 15 o 130.654 0.9405 171.084 2.4379  168.678 3.6752  172.974 3.2577  129.827 1.4154 131.482 1.2389 -1.654327      1.881012  
1 1 1 2  22 16 o 72.657  0.7562 52.978  1.0884  51.593  1.6454  54.056  1.4513  71.808  1.1457 73.507  0.9872 -1.699066      1.512359  
1 1 1 2  22 17 o 58.148  0.7638 33.941  0.8849  35.447  1.2177  32.256  1.2881  59.521  1.0230 56.775  1.1344 2.746189       1.527530  
1 1 1 2  22 18 o 48.566  0.8116 23.633  0.7760  23.773  1.0135  23.435  1.2064  48.743  1.0396 48.389  1.2466 0.3541489      1.623198  
1 1 1 2  22 19 o 36.415  0.9436 13.338  0.6756  13.638  0.8838  12.917  1.0480  36.913  1.1972 35.916  1.4589 0.9970284      1.887227  
1 1 1 2  22 20 o 70.168  0.7892 48.963  1.0843  47.801  1.3898  50.770  1.7332  69.116  1.0054 71.220  1.2168 -2.103577      1.578449  
1 1 1 2  22 21 o 82.704  0.7439 68.531  1.1941  68.785  1.5172  68.118  1.9355  82.914  0.9150 82.495  1.1731 0.4183807      1.487726  
1 1 1 2  22 22 o 55.836  0.7777 31.061  0.8549  30.408  1.1093  32.016  1.3415  55.121  1.0063 56.551  1.1861 -1.429569      1.555445  
1 1 1 2  22 23 o 86.288  0.8820 75.252  1.4550  77.041  1.8206  72.090  2.4208  87.737  1.0375 84.840  1.4267 2.896812       1.764047  
1 1 1 2  22 24 f 23.249  1.4224 5.3721  0.6190  5.2800  0.7498  5.5692  1.0968  22.952  1.6333 23.545  2.3292 -0.5928574     2.844769  
1 1 1 2  22 25 o 54.719  0.8964 29.946  0.9803  31.113  1.4184  28.879  1.3565  55.738  1.2724 53.700  1.2630 2.038139       1.792819  
1 1 1 2  22 26 f 78.762  0.9883 62.037  1.5227  61.538  1.9555  62.806  2.4271  78.378  1.2474 79.146  1.5333 -0.7682037     1.976646  
1 1 1 2  22 27 f 33.395  1.1511 11.183  0.7687  11.028  1.0767  11.344  1.0979  33.159  1.6235 33.631  1.6323 -0.4714546     2.302227  
1 1 1 2  22 28 o 62.834  0.7594 39.549  0.9542  39.590  1.3419  39.506  1.3571  62.868  1.0672 62.800  1.0805 0.6807327E-01  1.518710  
1 1 1 2  22 29 o 52.232  0.8066 27.340  0.8425  27.304  1.1820  27.377  1.2011  52.197  1.1322 52.266  1.1490 -0.6891251E-01 1.613133  
1 1 1 2  22 30 o 80.159  0.7651 64.409  1.2266  64.895  1.7307  63.919  1.7387  80.464  1.0754 79.854  1.0887 0.6096497      1.530294  
1 1 1 2  22 31 o 34.513  1.1582 11.997  0.7984  11.360  1.1344  12.622  1.1238  33.598  1.6882 35.428  1.5861 -1.830265      2.316417  
1 1 1 2  22 32 o 88.702  0.9071 79.025  1.6087  76.535  2.2419  81.668  2.3096  87.262  1.2846 90.142  1.2811 -2.880219      1.814227  
1 1 1 2  22 33 o 50.786  0.8125 25.927  0.8245  27.361  1.1734  24.529  1.1589  52.179  1.1244 49.394  1.1731 2.784996       1.624909  
1 1 1 2  22 34 o 20.893  1.4456 4.5204  0.5898  5.5965  0.8314  3.4307  0.8367  23.486  1.7701 18.300  2.2859 5.185389       2.891147  
1 1 1 2  22 35 o 34.717  0.9636 12.183  0.6685  11.621  0.9246  12.799  0.9677  33.879  1.3646 35.555  1.3608 -1.676449      1.927156  
1 1 1 2  22 36 o 25.571  1.1956 6.6810  0.6101  6.5304  0.8314  6.8567  0.8980  25.275  1.6447 25.867  1.7357 -0.5917473     2.391141  
1 1 1 2  22 37 o 23.927  1.2450 5.9121  0.5936  6.3999  0.8325  5.4077  0.8465  24.970  1.6671 22.885  1.8495 2.085012       2.489961  
1 1 1 2  22 38 o 11.934  2.2205 1.6358  0.5573  1.0720  0.7700  2.2559  0.8075  9.7996  3.3082 14.069  2.9628 -4.269550      4.440944  
1 1 1 2  22 39 f 27.932  1.1550 8.1387  0.6435  8.2668  0.8832  7.9938  0.9395  28.213  1.5653 27.652  1.6987 0.5608559      2.309924  
1 1 1 2  22 40 o 13.540  2.1857 2.2405  0.5794  2.4378  0.7991  2.0217  0.8413  14.347  2.8862 12.734  3.2832 1.613421       4.371457  
1 1 1 2  22 41 o 7.7640  2.4105 0.2827  0.7041  0.2880  0.8886  0.2737  1.1542  7.4667  3.2325 8.0612  3.5768 -0.5945501     4.821049  
1 1 1 2  22 42 o 12.194  2.7254 2.1581  0.7435  2.1302  1.1117  2.1807  1.0002  11.974  3.9750 12.414  3.7298 -0.4400806     5.450876  
1 1 1 2  22 43 f 7.6254  2.2701 0.5689  0.6075  0.8694  0.7976  0.1538  0.9374  8.2843  3.2694 6.9664  3.1504 1.317881       4.540256  
1 1 1 2  23 0  o 272.930 2.2186 745.402 12.109  745.402 12.109  745.402 12.109  272.930 2.2186 272.930 2.2186 -0.000000      0.000000  
1 1 1 2  23 1  o 178.530 1.0837 318.865 3.8695  318.046 5.4514  319.697 5.4934  178.299 1.5287 178.760 1.5365 -0.4616547     2.167455  
1 1 1 2  23 2  o 114.900 0.7976 132.022 1.8326  133.696 2.6213  130.421 2.5630  115.613 1.1337 114.188 1.1223 1.424332       1.595199  
1 1 1 2  23 3  o 196.650 1.1741 386.921 4.6179  386.035 6.5116  387.818 6.5499  196.424 1.6575 196.877 1.6635 -0.4527435     2.348300  
1 1 1 2  23 4  o 92.716  0.7212 85.907  1.3364  83.992  1.8508  87.993  1.9318  91.638  1.0099 93.794  1.0298 -2.156837      1.442326  
1 1 1 2  23 5  o 117.766 0.8085 138.727 1.9043  138.690 2.6852  138.765 2.7010  117.750 1.1402 117.782 1.1466 -0.3144073E-01 1.617036  
1 1 1 2  23 6  o 171.798 1.0515 295.114 3.6107  290.428 5.0042  300.203 5.2148  170.377 1.4686 173.218 1.5053 -2.841415      2.102986  
1 1 1 2  23 7  o 183.523 1.1094 336.878 4.0704  332.581 5.6611  341.476 5.8566  182.313 1.5526 184.733 1.5852 -2.419754      2.218835  
1 1 1 2  23 8  o 61.447  0.7365 37.942  0.8987  39.436  1.2151  36.137  1.3353  62.790  0.9676 60.104  1.1108 2.686169       1.473095  
1 1 1 2  23 9  f 201.923 1.2029 408.024 4.8574  411.289 6.9353  404.880 6.8052  202.715 1.7106 201.132 1.6917 1.583664       2.405857  
1 1 1 2  23 10 o 30.894  0.9798 9.5740  0.5981  9.7105  0.7903  9.3908  0.9151  31.154  1.2683 30.634  1.4937 0.5201550      1.959546  
1 1 1 2  23 11 o 60.945  0.6883 37.126  0.8385  38.095  1.2086  36.228  1.1644  61.711  0.9792 60.180  0.9674 1.530819       1.376510  
1 1 1 2  23 12 o 111.383 0.8526 124.514 1.8916  119.019 2.7664  129.339 2.5923  109.065 1.2682 113.701 1.1400 -4.636383      1.705270  
1 1 1 2  23 13 o 72.173  0.7563 52.011  1.0758  52.697  1.6755  51.530  1.4032  72.574  1.1543 71.771  0.9776 0.8022995      1.512668  
1 1 1 2  23 14 o 189.210 1.1473 358.422 4.3415  359.300 6.1663  357.558 6.1136  189.439 1.6275 188.981 1.6175 0.4583282      2.294590  
1 1 1 2  23 15 o 21.401  1.3726 4.4466  0.5783  3.7058  0.7454  5.5668  0.9166  19.232  1.9379 23.571  1.9443 -4.339071      2.745147  
1 1 1 2  23 16 o 129.318 0.9486 167.223 2.4177  166.362 3.1570  168.445 3.7595  128.927 1.2244 129.709 1.4492 -0.7825470     1.897157  
1 1 1 2  23 17 o 34.823  0.9624 12.115  0.6577  12.015  0.8499  12.265  1.0382  34.647  1.2266 34.999  1.4833 -0.3518486     1.924710  
1 1 1 2  23 18 o 151.891 0.9758 230.981 2.9642  232.006 4.2114  229.975 4.1730  152.225 1.3833 151.558 1.3767 0.6667633      1.951600  
1 1 1 2  23 19 o 27.417  1.0801 7.5326  0.5887  6.4893  0.8198  8.6441  0.8461  25.453  1.6103 29.381  1.4398 -3.928322      2.160153  
1 1 1 2  23 20 o 152.010 0.9810 231.397 2.9823  232.066 4.2321  230.737 4.2033  152.228 1.3901 151.792 1.3845 0.4355927      1.961936  
1 1 1 2  23 21 o 25.428  1.2438 6.4521  0.6302  6.8121  0.9416  6.1599  0.8482  26.066  1.8061 24.790  1.7107 1.276005       2.487677  
1 1 1 2  23 22 o 92.221  0.9076 84.379  1.5657  83.003  1.8957  87.334  2.7774  91.068  1.0408 93.374  1.4873 -2.305695      1.815266  
1 1 1 2  23 23 o 28.057  1.2637 8.1019  0.6462  8.4249  0.7775  7.3808  1.1618  29.002  1.3405 27.111  2.1426 1.890772       2.527383  
1 1 1 2  23 24 o 43.228  0.9689 18.695  0.8370  19.330  1.2128  18.117  1.1567  43.928  1.3804 42.528  1.3600 1.399239       1.937785  
1 1 1 2  23 25 o 86.302  1.0987 74.693  1.8964  74.299  2.6879  75.083  2.6759  86.074  1.5614 86.530  1.5462 -0.4555893     2.197429  
1 1 1 2  23 26 o 28.894  1.4142 8.1534  0.7718  7.7125  0.9360  9.0904  1.3645  27.726  1.6879 30.062  2.2694 -2.335567      2.828305  
1 1 1 2  23 27 o 94.193  0.8189 88.810  1.4936  88.530  1.8877  89.278  2.4422  94.019  1.0039 94.368  1.2940 -0.3492737     1.637760  
1 1 1 2  23 28 o 75.776  0.7619 57.518  1.1545  58.650  1.6479  56.427  1.6179  76.509  1.0769 75.044  1.0779 1.464508       1.523720  
1 1 1 2  23 29 o 34.750  0.9903 12.124  0.6882  12.208  0.9674  12.039  0.9791  34.872  1.3871 34.627  1.4138 0.2455444      1.980639  
1 1 1 2  23 30 o 42.959  0.9684 18.461  0.8223  18.993  1.2712  18.077  1.0782  43.477  1.4619 42.440  1.2703 1.036930       1.936740  
1 1 1 2  23 31 o 62.527  0.8962 39.282  1.1203  37.942  1.5734  40.660  1.5956  61.442  1.2804 63.611  1.2542 -2.168785      1.792313  
1 1 1 2  23 32 o 36.544  0.9441 13.417  0.6890  12.446  0.9518  14.486  0.9987  35.155  1.3537 37.934  1.3164 -2.778385      1.888241  
1 1 1 2  23 33 o 7.9386  2.2474 0.3604  0.5423  0.4320  0.7590  0.2857  0.7751  8.1078  3.1926 7.7693  3.1640 0.3384595      4.494847  
1 1 1 2  23 34 f 37.191  0.9352 14.011  0.6943  14.519  0.9649  13.465  1.0000  37.907  1.2727 36.475  1.3707 1.431698       1.870469  
1 1 1 2  23 35 f 13.718  2.0650 2.0934  0.5493  2.3388  0.7582  1.8223  0.7969  14.676  2.6829 12.761  3.1398 1.914923       4.129925  
1 1 1 2  23 36 o 13.448  2.0368 1.9981  0.5576  1.0534  0.7685  3.0485  0.8104  9.8823  3.3050 17.014  2.3814 -7.132139      4.073583  
1 1 1 2  23 37 o 22.129  1.3493 5.0966  0.5969  4.8960  0.8310  5.3104  0.8579  21.676  1.9169 22.583  1.8995 -0.9068737     2.698628  
1 1 1 2  23 38 o 20.314  1.4430 4.3986  0.5858  4.5160  0.8206  4.2766  0.8365  20.621  1.9897 20.006  2.0905 0.6145859      2.886042  
1 1 1 2  23 39 o 9.1268  2.4031 0.7532  0.6538  -0.0839 0.9151  1.6257  0.9343  6.9762  3.1359 11.277  3.6423 -4.301241      4.806262  
1 1 1 2  23 40 o 12.747  3.0053 1.8100  0.7207  1.4578  0.7899  3.5592  1.7604  10.737  3.3328 14.757  5.0021 -4.019988      6.010672  
1 1 1 2  23 41 f 14.862  2.2738 3.2403  0.7195  1.3422  1.1402  4.4967  0.9276  9.8553  3.9027 19.869  2.3343 -10.01360      4.547563  
1 1 1 2  23 42 o 12.473  2.3921 2.1425  0.6292  2.9088  0.9434  1.5285  0.8445  14.650  3.2994 10.297  3.4645 4.352658       4.784196  
1 1 1 2  23 43 f 6.4016  2.1011 -0.2592 0.6594  -0.9375 0.8977  0.5359  0.9719  5.3160  2.5926 7.4871  3.3071 -2.171044      4.202189  
1 1 1 2  24 0  o 227.937 1.8888 519.912 8.6090  519.912 8.6090  519.912 8.6090  227.937 1.8888 227.937 1.8888 0.000000       0.000000  
1 1 1 2  24 1  o 46.202  0.7373 21.353  0.6813  21.298  0.9636  21.408  0.9634  46.142  1.0442 46.262  1.0413 -0.1194992     1.474625  
1 1 1 2  24 2  o 101.027 0.7507 102.061 1.5165  103.641 2.1745  100.564 2.1160  101.788 1.0681 100.266 1.0552 1.521851       1.501441  
1 1 1 2  24 3  o 145.327 0.9288 211.248 2.6990  213.708 3.8668  208.911 3.7691  146.151 1.3229 144.503 1.3042 1.648727       1.857625  
1 1 1 2  24 4  f 160.195 0.9977 256.527 3.1936  262.346 4.6336  251.262 4.4078  161.922 1.4308 158.467 1.3907 3.454971       1.995351  
1 1 1 2  24 5  o 80.285  0.6982 64.378  1.1202  66.790  1.6270  62.204  1.5445  81.713  0.9955 78.858  0.9793 2.855042       1.396470  
1 1 1 2  24 6  o 139.228 0.9030 193.944 2.5146  193.700 3.5470  194.191 3.5653  139.140 1.2746 139.316 1.2796 -0.1761169     1.806089  
1 1 1 2  24 7  o 35.680  0.8269 12.737  0.5900  12.775  0.8289  12.697  0.8399  35.735  1.1598 35.625  1.1789 0.1100388      1.653778  
1 1 1 2  24 8  o 36.902  0.8723 13.554  0.6348  14.041  0.9914  13.215  0.8264  37.460  1.3233 36.345  1.1368 1.114616       1.744595  
1 1 1 2  24 9  o 57.513  0.7590 33.288  0.8642  31.550  1.2991  34.668  1.1573  56.156  1.1567 58.870  0.9829 -2.713684      1.517967  
1 1 1 2  24 10 o 170.167 1.1327 290.246 3.8256  286.530 5.7573  293.184 5.1191  169.179 1.7016 171.154 1.4955 -1.974365      2.265319  
1 1 1 2  24 11 o 160.069 1.0053 256.047 3.2136  263.312 4.6983  249.659 4.4053  162.197 1.4483 157.941 1.3946 4.256012       2.010597  
1 1 1 2  24 12 o 129.736 0.9421 168.284 2.4119  167.395 3.1587  169.527 3.7351  129.335 1.2211 130.138 1.4351 -0.8036041     1.884295  
1 1 1 2  24 13 o 151.637 1.0470 230.512 3.1459  232.496 4.1847  227.934 4.7707  152.401 1.3729 150.873 1.5810 1.527771       2.093927  
1 1 1 2  24 14 o 53.336  0.9391 28.104  0.9851  30.454  1.5659  26.564  1.2673  55.154  1.4195 51.518  1.2299 3.635403       1.878252  
1 1 1 2  24 15 o 85.641  0.7254 73.377  1.2423  72.760  1.7372  74.024  1.7773  85.273  1.0186 86.009  1.0332 -0.7362671     1.450891  
1 1 1 2  24 16 o 22.580  1.1883 5.0960  0.5356  4.6801  0.7400  5.5536  0.7763  21.614  1.7120 23.546  1.6484 -1.932159      2.376566  
1 1 1 2  24 17 f 34.896  0.8890 12.190  0.6204  12.220  0.8721  12.159  0.8827  34.940  1.2480 34.853  1.2664 0.8721542E-01  1.777965  
1 1 1 2  24 18 o 71.587  0.7189 51.284  1.0293  51.224  1.4541  51.344  1.4573  71.545  1.0162 71.629  1.0172 -0.8437347E-01 1.437862  
1 1 1 2  24 19 o 68.506  0.7353 46.956  1.0072  48.150  1.4385  45.807  1.4108  69.361  1.0370 67.652  1.0427 1.708733       1.470541  
1 1 1 2  24 20 o 123.007 1.1024 152.515 2.6938  162.345 3.6825  141.200 3.9508  127.313 1.4462 118.702 1.6642 8.610878       2.204788  
1 1 1 2  24 21 o 101.903 0.9116 103.779 1.8546  100.749 2.5360  107.263 2.7192  100.309 1.2641 103.496 1.3137 -3.186592      1.823109  
1 1 1 2  24 22 o 33.011  1.0637 10.900  0.6978  10.746  0.9330  11.095  1.0514  32.750  1.4244 33.271  1.5801 -0.5207977     2.127319  
1 1 1 2  24 23 o 65.861  0.8669 43.445  1.1417  43.117  1.6250  43.763  1.6043  65.615  1.2383 66.107  1.2134 -0.4916611     1.733719  
1 1 1 2  24 24 o 51.848  1.1639 26.903  1.2055  28.593  1.7537  25.388  1.6598  53.389  1.6424 50.307  1.6496 3.081547       2.327806  
1 1 1 2  24 25 o 11.359  2.5752 1.3188  0.6984  1.7709  0.8490  0.3728  1.2281  12.971  3.2711 9.7467  3.9782 3.224428       5.150357  
1 1 1 2  24 26 o 67.048  0.7937 44.864  1.0308  44.344  1.3007  45.744  1.6901  66.542  0.9774 67.553  1.2509 -1.010857      1.587464  
1 1 1 2  24 27 o 36.402  1.0010 13.177  0.7083  12.807  0.8955  13.796  1.1575  35.738  1.2528 37.065  1.5615 -1.326344      2.001930  
1 1 1 2  24 28 o 75.305  0.8023 56.981  1.1740  57.388  1.4959  56.328  1.8945  75.680  0.9883 74.930  1.2641 0.7495041      1.604618  
1 1 1 2  24 29 o 41.493  0.8931 17.280  0.7408  16.630  1.0429  17.942  1.0525  40.703  1.2811 42.283  1.2446 -1.579655      1.786142  
1 1 1 2  24 30 o 9.5896  2.4544 0.6154  0.6539  1.4220  0.9640  -0.0720 0.8899  11.704  3.6916 7.4756  3.2355 4.228121       4.908857  
1 1 1 2  24 31 o 37.186  1.0023 14.003  0.7383  14.475  0.9882  13.407  1.1106  37.921  1.3030 36.451  1.5234 1.469444       2.004601  
1 1 1 2  24 32 o 24.277  1.2627 5.9836  0.6097  6.8268  0.8751  5.1882  0.8499  25.959  1.6855 22.595  1.8807 3.364517       2.525458  
1 1 1 2  24 33 o 35.050  0.9651 12.441  0.6759  12.855  0.9468  12.011  0.9652  35.656  1.3276 34.443  1.4011 1.212643       1.930230  
1 1 1 2  24 34 o 20.072  1.4344 4.1733  0.5740  4.4799  0.8044  3.8553  0.8193  20.856  1.9285 19.288  2.1239 1.567959       2.868840  
1 1 1 2  24 35 o 47.308  0.8425 22.684  0.7968  23.119  1.1180  22.235  1.1360  47.781  1.1699 46.836  1.2127 0.9448547      1.685032  
1 1 1 2  24 36 o 23.411  1.2834 5.6750  0.6007  5.5060  0.8361  5.8554  0.8636  23.052  1.8134 23.770  1.8166 -0.7187004     2.566825  
1 1 1 2  24 37 o 10.642  2.4233 1.3084  0.5858  1.0026  0.7642  1.7440  0.9121  9.4014  3.2886 11.883  3.5602 -2.481904      4.846615  
1 1 1 2  24 38 o 7.5951  2.2550 0.3348  0.5884  0.5708  0.7774  0.0185  0.9002  8.0391  3.2103 7.1511  3.1677 0.8880072      4.510034  
1 1 1 2  24 39 o 20.716  2.0380 5.1761  0.7746  5.9470  1.0118  4.0845  1.2040  23.345  2.1670 18.086  3.4522 5.258615       4.075999  
1 1 1 2  24 40 o 8.0597  2.5543 0.3306  0.7797  0.7257  1.4576  0.1722  0.9228  8.9489  3.9918 7.1706  3.1881 1.778284       5.108668  
1 1 1 2  24 41 o 10.765  2.4036 1.5221  0.6215  2.4946  0.9478  0.7885  0.8232  13.345  3.5056 8.1859  3.2893 5.158684       4.807202  
1 1 1 2  24 42 o 13.180  2.2505 2.4016  0.5895  2.6680  0.8317  2.1326  0.8358  14.149  3.0272 12.211  3.3308 1.937316       4.500906  
1 1 1 2  25 0  o 108.200 1.1017 117.133 2.3835  117.133 2.3835  117.133 2.3835  108.200 1.1017 108.200 1.1017 0.000000       0.000000  
1 1 1 2  25 1  f 115.938 0.8096 134.475 1.8772  134.904 2.6620  134.050 2.6477  116.122 1.1462 115.754 1.1437 0.3679276      1.619199  
1 1 1 2  25 2  o 53.854  0.7004 29.011  0.7544  29.187  1.0712  28.837  1.0626  54.016  0.9916 53.691  0.9895 0.3244553      1.400843  
1 1 1 2  25 3  o 64.866  0.6834 42.079  0.8865  41.387  1.2414  42.799  1.2663  64.323  0.9650 65.410  0.9679 -1.087860      1.366814  
1 1 1 2  25 4  o 10.687  2.0698 1.1694  0.4754  0.7012  0.6755  1.6291  0.6693  8.8733  3.0929 12.500  2.7515 -3.627141      4.139643  
1 1 1 2  25 5  o 50.326  0.7700 25.247  0.7654  25.905  1.1860  24.777  1.0021  50.885  1.1653 49.767  1.0068 1.117714       1.540002  
1 1 1 2  25 6  f 119.030 0.8883 141.753 2.0917  141.865 3.2040  141.671 2.7614  119.066 1.3455 118.995 1.1603 0.7077026E-01  1.776689  
1 1 1 2  25 7  o 63.559  0.7922 40.418  1.0071  40.001  1.4220  40.839  1.4263  63.230  1.1245 63.889  1.1163 -0.6591721     1.584484  
1 1 1 2  25 8  o 11.638  2.2083 1.3785  0.5225  1.1775  0.6894  1.6500  0.8010  10.703  3.0636 12.573  3.1812 -1.869772      4.416537  
1 1 1 2  25 9  o 79.931  0.7703 63.656  1.2114  62.467  1.5704  65.403  1.9035  79.017  0.9937 80.845  1.1772 -1.828003      1.540590  
1 1 1 2  25 10 o 52.405  0.7777 27.431  0.8025  27.201  1.0449  27.762  1.2531  52.140  1.0020 52.669  1.1896 -0.5293121     1.555330  
1 1 1 2  25 11 o 93.194  0.8024 87.177  1.4907  82.560  2.1594  91.381  2.0604  90.826  1.1887 95.562  1.0781 -4.735634      1.604784  
1 1 1 2  25 12 o 203.707 1.2213 415.526 4.9737  421.059 7.1523  410.344 6.9210  205.016 1.7443 202.398 1.7098 2.618546       2.442536  
1 1 1 2  25 13 o 64.966  0.7035 42.169  0.9132  40.800  1.2594  43.688  1.3261  63.856  0.9861 66.077  1.0035 -2.220905      1.406914  
1 1 1 2  25 14 o 57.859  0.7125 33.497  0.8244  33.370  1.1601  33.627  1.1719  57.748  1.0044 57.970  1.0108 -0.2215958     1.424974  
1 1 1 2  25 15 o 43.790  0.7761 19.190  0.6796  19.514  0.9649  18.870  0.9574  44.157  1.0926 43.423  1.1024 0.7340393      1.552146  
1 1 1 2  25 16 o 32.228  0.9310 10.377  0.5987  9.4193  0.8279  11.427  0.8668  30.671  1.3496 33.784  1.2829 -3.112469      1.862080  
1 1 1 2  25 17 o 94.170  0.7656 88.714  1.4415  90.576  2.0722  86.968  2.0065  95.127  1.0892 93.214  1.0763 1.913063       1.531254  
1 1 1 2  25 18 o 56.991  0.7945 32.645  0.9008  30.938  1.3223  34.122  1.2305  55.592  1.1893 58.389  1.0537 -2.797474      1.588926  
1 1 1 2  25 19 f 92.763  0.9897 86.597  1.8051  88.582  2.3616  83.809  2.7995  94.061  1.2554 91.465  1.5304 2.596405       1.979395  
1 1 1 2  25 20 o 72.749  0.9631 51.835  1.3395  49.208  1.6472  56.963  2.3016  70.104  1.1748 75.394  1.5264 -5.289711      1.926183  
1 1 1 2  25 21 o 42.513  0.8695 18.095  0.7392  17.871  1.0367  18.326  1.0542  42.246  1.2270 42.780  1.2322 -0.5340118     1.738934  
1 1 1 2  25 22 o 55.549  0.8956 30.885  0.9944  29.581  1.3847  32.274  1.4291  54.339  1.2741 56.760  1.2589 -2.420353      1.791121  
1 1 1 2  25 23 o 68.159  1.0855 46.567  1.4793  47.072  2.1218  46.089  2.0636  68.517  1.5483 67.801  1.5218 0.7164154      2.170996  
1 1 1 2  25 24 o 76.063  0.9434 58.078  1.3549  58.242  1.6630  57.754  2.3364  76.254  1.0905 75.872  1.5397 0.3821106      1.886739  
1 1 1 2  25 25 o 74.422  0.7931 55.079  1.1381  53.965  1.4240  57.047  1.8935  73.407  0.9699 75.436  1.2550 -2.029404      1.586162  
1 1 1 2  25 26 o 53.900  0.8358 29.099  0.8728  29.018  1.1041  29.234  1.4251  53.817  1.0258 53.982  1.3200 -0.1656418     1.671677  
1 1 1 2  25 27 o 20.827  1.5864 4.6372  0.6201  5.4240  0.7993  3.4480  0.9827  23.219  1.7213 18.435  2.6652 4.784056       3.172759  
1 1 1 2  25 28 o 10.303  2.4366 0.9592  0.5815  0.6945  0.7352  1.4016  0.9503  8.9334  3.2153 11.672  3.6621 -2.738935      4.873249  
1 1 1 2  25 29 o 15.250  2.1947 2.4705  0.6570  1.8301  0.9274  3.1157  0.9309  13.046  3.4864 17.453  2.6667 -4.407721      4.389345  
1 1 1 2  25 30 o 36.525  1.0085 13.352  0.7311  12.720  0.9668  14.197  1.1174  35.536  1.3603 37.514  1.4893 -1.978508      2.017002  
1 1 1 2  25 31 o 22.941  1.2817 5.3377  0.5851  4.6473  0.8112  6.0865  0.8448  21.380  1.8970 24.502  1.7239 -3.122639      2.563323  
1 1 1 2  25 32 o 34.355  0.9576 11.913  0.6569  11.007  0.9068  12.913  0.9527  32.978  1.3749 35.732  1.3332 -2.754162      1.915142  
1 1 1 2  25 33 o 44.277  0.8503 19.815  0.7526  19.285  1.0449  20.388  1.0851  43.664  1.1965 44.890  1.2086 -1.226196      1.700679  
1 1 1 2  25 34 o 56.586  0.8730 32.077  0.9682  30.596  1.2386  34.404  1.5525  54.993  1.1262 58.179  1.3342 -3.185528      1.745973  
1 1 1 2  25 35 o 28.794  1.2411 8.6673  0.7017  9.2139  0.9286  7.9396  1.0714  29.968  1.5493 27.621  1.9394 2.346689       2.482254  
1 1 1 2  25 36 o 9.9645  2.4397 1.1593  0.5922  1.2518  0.7745  1.0291  0.9189  10.281  3.3157 9.6481  3.5798 0.6326628      4.879433  
1 1 1 2  25 37 o 19.084  1.6877 4.0088  0.6322  3.8215  0.9748  4.1447  0.8307  18.520  2.6316 19.648  2.1139 -1.127605      3.375473  
1 1 1 2  25 38 o 17.159  2.1226 3.5130  0.7027  4.0252  0.9794  2.9697  1.0088  18.876  2.5944 15.443  3.3601 3.433596       4.245160  
1 1 1 2  25 39 o 7.2651  2.3175 0.0262  0.7353  0.4305  0.9565  -0.5579 1.1497  7.7627  3.3571 6.7675  3.1958 0.9952574      4.635057  
1 1 1 2  25 40 o 7.4841  2.3197 0.3671  0.6489  0.2617  1.0935  0.4244  0.8063  7.6266  3.4282 7.3417  3.1259 0.2848701      4.639359  
1 1 1 2  25 41 o 19.684  1.5846 4.5139  0.6221  4.7233  0.8671  4.2916  0.8931  20.279  2.1378 19.088  2.3395 1.191290       3.169162  
1 1 1 2  26 0  o 168.890 1.4827 285.449 5.0075  285.449 5.0075  285.449 5.0075  168.890 1.4827 168.890 1.4827 0.000000       0.000000  
1 1 1 2  26 1  o 104.232 0.8347 108.774 1.7222  108.284 2.6279  109.142 2.2800  104.021 1.2632 104.442 1.0915 -0.4210587     1.669411  
1 1 1 2  26 2  o 67.013  0.7547 44.804  0.9971  45.677  1.5530  44.192  1.3006  67.564  1.1493 66.462  0.9785 1.101791       1.509410  
1 1 1 2  26 3  o 110.719 0.8597 122.788 1.8856  121.846 2.8657  123.507 2.5040  110.339 1.2986 111.100 1.1269 -0.7606583     1.719380  
1 1 1 2  26 4  o 57.345  0.7637 32.801  0.8648  33.540  1.3401  32.274  1.1321  57.894  1.1574 56.796  0.9966 1.097546       1.527328  
1 1 1 2  26 5  o 68.575  0.7533 47.186  1.0226  48.028  1.3595  46.089  1.5519  69.285  0.9811 67.866  1.1434 1.419029       1.506627  
1 1 1 2  26 6  o 94.546  0.8035 89.606  1.5052  90.617  2.0031  88.294  2.2811  95.164  1.0525 93.927  1.2143 1.237129       1.606931  
1 1 1 2  26 7  o 67.142  0.7562 45.048  1.0015  44.740  1.3101  45.481  1.5534  66.870  0.9796 67.415  1.1521 -0.5452271     1.512319  
1 1 1 2  26 8  o 81.053  0.7136 65.733  1.1568  65.595  1.6284  65.873  1.6436  80.968  1.0056 81.138  1.0128 -0.1708984     1.427254  
1 1 1 2  26 9  f 62.548  0.7079 39.084  0.8848  40.740  1.2836  37.584  1.2214  63.809  1.0058 61.288  0.9964 2.520485       1.415810  
1 1 1 2  26 10 o 68.028  0.7050 46.301  0.9591  47.041  1.3642  45.578  1.3486  68.565  0.9948 67.490  0.9991 1.074921       1.409921  
1 1 1 2  26 11 o 96.413  0.7567 92.658  1.4553  97.894  2.1559  88.275  1.9724  98.904  1.0899 93.922  1.0500 4.982430       1.513427  
1 1 1 2  26 12 o 41.054  0.8066 16.869  0.6623  16.992  0.9367  16.745  0.9365  41.204  1.1366 40.904  1.1447 0.2999992      1.613158  
1 1 1 2  26 13 o 31.421  0.9475 9.8864  0.5937  8.9086  0.8300  10.911  0.8495  29.828  1.3912 33.014  1.2866 -3.185173      1.894948  
1 1 1 2  26 14 o 27.981  1.0356 7.8412  0.5795  7.9184  0.8222  7.7649  0.8169  28.118  1.4621 27.844  1.4670 0.2740479      2.071215  
1 1 1 2  26 15 o 98.782  0.7739 97.600  1.5282  95.594  2.1193  99.772  2.2056  97.726  1.0843 99.838  1.1046 -2.111397      1.547840  
1 1 1 2  26 16 o 80.355  0.7421 64.623  1.1927  64.878  1.6921  64.372  1.6814  80.512  1.0508 80.198  1.0483 0.3142853      1.484280  
1 1 1 2  26 17 o 133.149 1.0388 177.300 2.7626  172.607 3.7898  182.622 4.0355  131.275 1.4434 135.022 1.4944 -3.746964      2.077672  
1 1 1 2  26 18 o 20.906  1.6243 4.3768  0.6751  3.7460  0.9275  5.0875  0.9844  19.305  2.4022 22.508  2.1868 -3.202465      3.248515  
1 1 1 2  26 19 o 110.347 0.8925 122.009 1.9530  122.455 2.6014  121.433 2.9566  110.589 1.1762 110.105 1.3426 0.4834061      1.784917  
1 1 1 2  26 20 o 51.026  0.8165 26.073  0.8331  26.103  1.1703  26.042  1.1864  51.057  1.1460 50.996  1.1632 0.6083298E-01  1.632926  
1 1 1 2  26 21 o 47.100  1.0829 22.005  0.9916  21.266  1.2524  23.245  1.6231  46.065  1.3594 48.134  1.6860 -2.068542      2.165797  
1 1 1 2  26 22 o 112.079 1.1948 125.972 2.6767  128.015 3.8658  124.091 3.7098  112.946 1.7114 111.212 1.6679 1.734566       2.389693  
1 1 1 2  26 23 o 88.667  0.9356 78.823  1.6591  79.528  2.3548  78.127  2.3381  89.061  1.3220 88.273  1.3244 0.7885971      1.871256  
1 1 1 2  26 24 o 46.218  1.0772 20.848  0.9362  19.782  1.1308  23.172  1.6692  44.418  1.2729 48.018  1.7381 -3.600025      2.154317  
1 1 1 2  26 25 o 56.365  0.8330 31.207  0.8999  29.699  1.1104  34.091  1.5359  54.442  1.0198 58.289  1.3175 -3.846947      1.666082  
1 1 1 2  26 26 f 21.102  1.5381 4.4542  0.6272  4.3359  0.7863  4.6613  1.0400  20.745  1.8951 21.459  2.4232 -0.7138805     3.076207  
1 1 1 2  26 27 o 26.202  1.2551 6.8374  0.6385  6.5814  0.8042  7.2737  1.0500  25.570  1.5726 26.833  1.9565 -1.263130      2.510164  
1 1 1 2  26 28 o 21.258  1.9729 4.9752  0.7609  5.9472  0.9904  3.5754  1.1886  24.217  2.0449 18.299  3.3745 5.918428       3.945718  
1 1 1 2  26 29 o 19.153  1.9051 3.8163  0.6949  3.9141  0.8675  3.6412  1.1608  19.588  2.2142 18.717  3.1008 0.8712273      3.810181  
1 1 1 2  26 30 o 8.4728  2.2433 0.5400  0.5274  0.2154  0.7337  0.8871  0.7586  7.4203  3.0594 9.5253  3.2817 -2.104972      4.486573  
1 1 1 2  26 31 f 14.026  2.0162 2.1420  0.5464  2.2199  0.7603  2.0588  0.7859  14.334  2.7502 13.718  2.9491 0.6160793      4.032412  
1 1 1 2  26 32 o 31.251  1.1336 10.170  0.6915  11.203  0.9161  8.8010  1.0541  33.217  1.3790 29.285  1.7997 3.931412       2.267295  
1 1 1 2  26 33 o 16.053  1.9760 2.6687  0.6065  1.9991  0.7747  3.7292  0.9750  13.373  2.9743 18.732  2.6023 -5.359559      3.952035  
1 1 1 2  26 34 o 35.052  1.0598 12.594  0.7394  12.501  1.0980  12.671  1.0001  34.891  1.5735 35.213  1.4201 -0.3218536     2.119607  
1 1 1 2  26 35 o 13.639  2.2554 2.2445  0.6040  1.9442  0.9149  2.4765  0.8042  12.582  3.5066 14.695  2.8375 -2.112812      4.510881  
1 1 1 2  26 36 o 15.673  2.0626 2.9092  0.6170  2.2990  0.9264  3.3956  0.8271  13.691  3.3957 17.655  2.3424 -3.964069      4.125213  
1 1 1 2  26 37 o 17.471  1.9398 3.3477  0.6399  2.3660  0.8194  4.8829  1.0247  14.019  3.0091 20.922  2.4487 -6.902886      3.879580  
1 1 1 2  26 38 o 9.3152  2.5388 0.8669  0.6540  0.3690  0.7981  1.8852  1.1413  7.3093  3.1110 11.321  4.0129 -4.011861      5.077602  
1 1 1 2  26 39 o 16.681  2.2066 3.3379  0.6861  4.3843  1.1683  2.7872  0.8476  18.399  3.2941 14.963  2.9370 3.436160       4.413268  
1 1 1 2  26 40 o 12.606  2.2972 2.1940  0.5863  1.9530  0.8280  2.4363  0.8303  11.735  3.3572 13.477  3.1364 -1.741549      4.594368  
1 1 1 2  27 0  o 65.506  1.1587 42.968  1.5169  42.968  1.5169  42.968  1.5169  65.506  1.1587 65.506  1.1587 0.000000       0.000000  
1 1 1 2  27 1  o 86.932  0.9015 75.910  1.4781  76.452  1.8143  74.839  2.5492  87.410  1.0378 86.455  1.4743 0.9544983      1.802946  
1 1 1 2  27 2  o 137.953 1.1142 191.660 2.9211  194.100 3.6193  187.101 4.9473  139.251 1.2996 136.654 1.8102 2.596756       2.228348  
1 1 1 2  27 3  o 61.192  0.8810 37.296  1.0049  36.978  1.2151  37.985  1.7875  60.791  0.9994 61.594  1.4511 -0.8022003     1.761932  
1 1 1 2  27 4  o 112.208 0.8737 126.199 1.9441  127.429 2.5930  124.620 2.9381  112.840 1.1490 111.576 1.3166 1.264084       1.747462  
1 1 1 2  27 5  o 94.676  0.7493 89.691  1.4187  89.039  1.9944  90.358  2.0186  94.328  1.0572 95.024  1.0621 -0.6961517     1.498590  
1 1 1 2  27 6  o 23.976  1.1323 5.7601  0.5420  5.3245  0.7613  6.2079  0.7718  23.055  1.6511 24.897  1.5500 -1.841698      2.264649  
1 1 1 2  27 7  o 58.753  0.7130 34.538  0.8378  34.835  1.1927  34.249  1.1770  59.002  1.0107 58.504  1.0060 0.4980812      1.426006  
1 1 1 2  27 8  o 88.609  0.7375 78.558  1.3069  77.692  1.8337  79.453  1.8631  88.113  1.0405 89.106  1.0455 -0.9929276     1.475027  
1 1 1 2  27 9  f 91.733  0.7485 84.207  1.3733  83.906  1.9375  84.511  1.9468  91.568  1.0580 91.897  1.0592 -0.3296204     1.497070  
1 1 1 2  27 10 o 78.119  0.7237 61.040  1.1304  62.317  1.6211  59.831  1.5771  78.914  1.0272 77.324  1.0198 1.590065       1.447441  
1 1 1 2  27 11 o 45.470  0.8395 20.626  0.7575  20.151  1.0052  21.250  1.1524  44.869  1.1201 46.072  1.2507 -1.202747      1.678968  
1 1 1 2  27 12 o 132.259 0.8959 175.143 2.3697  175.305 3.3630  174.984 3.3395  132.319 1.2708 132.199 1.2630 0.1200104      1.791716  
1 1 1 2  27 13 o 102.733 0.8639 105.632 1.7512  105.460 2.2952  105.872 2.7090  102.643 1.1181 102.823 1.3173 -0.1805267     1.727830  
1 1 1 2  27 14 o 90.311  0.8186 81.362  1.4596  79.925  1.9093  83.384  2.2643  89.362  1.0683 91.261  1.2406 -1.899406      1.637145  
1 1 1 2  27 15 o 97.638  0.8399 95.332  1.6261  96.235  2.4715  94.642  2.1594  98.039  1.2605 97.237  1.1104 0.8012619      1.679778  
1 1 1 2  27 16 o 66.952  0.8423 44.871  1.1275  44.424  1.5713  45.345  1.6189  66.609  1.1795 67.295  1.2029 -0.6856308     1.684645  
1 1 1 2  27 17 o 150.376 1.1299 226.637 3.3980  228.758 4.8371  224.571 4.7745  151.070 1.6010 149.682 1.5949 1.387848       2.259798  
1 1 1 2  27 18 o 70.136  0.8156 48.919  1.1294  47.250  1.4725  51.304  1.7601  68.699  1.0717 71.573  1.2296 -2.873611      1.631109  
1 1 1 2  27 19 o 82.202  0.7702 67.661  1.2661  67.357  1.7768  67.974  1.8045  82.015  1.0832 82.388  1.0951 -0.3733444     1.540337  
1 1 1 2  27 20 o 41.293  1.8365 17.116  1.5167  17.116  1.5167  ?       ?       41.293  1.8365 ?       ?      ?              ?         
1 1 1 2  27 21 o 114.998 1.2138 132.803 2.7916  131.726 3.9411  133.886 3.9546  114.529 1.7206 115.466 1.7125 -0.9373856     2.427539  
1 1 1 2  27 22 f 89.040  0.8675 79.477  1.5287  79.414  2.3367  79.525  2.0212  88.994  1.3129 89.086  1.1344 -0.9272003E-01 1.735063  
1 1 1 2  27 23 o 50.043  0.8518 25.110  0.8525  25.300  1.2026  24.917  1.2086  50.235  1.1970 49.851  1.2122 0.3832359      1.703599  
1 1 1 2  27 24 o 15.579  2.0232 2.6312  0.5862  2.9615  0.7452  2.0947  0.9496  17.127  2.1754 14.032  3.4120 3.094530       4.046481  
1 1 1 2  27 25 o 12.580  2.3397 1.5679  0.5910  1.1604  0.7461  2.2542  0.9681  10.611  3.2281 14.548  3.3875 -3.936418      4.679322  
1 1 1 2  27 26 o 28.620  1.1746 8.2425  0.6475  8.2025  0.8122  8.3123  1.0728  28.555  1.4221 28.684  1.8700 -0.1287918     2.349283  
1 1 1 2  27 27 f 17.474  2.0973 3.2561  0.6746  3.3867  0.8389  3.0169  1.1351  18.231  2.3007 16.716  3.5073 1.514769       4.194551  
1 1 1 2  27 28 o 42.030  1.0977 18.085  0.8762  18.648  1.0910  17.061  1.4706  43.036  1.2676 41.024  1.7924 2.011856       2.195336  
1 1 1 2  27 29 o 25.240  1.4850 6.3178  0.6573  6.1145  0.7591  6.9271  1.3143  24.580  1.5441 25.901  2.5371 -1.321081      2.970091  
1 1 1 2  27 30 o 24.065  1.3336 5.8562  0.6307  5.5248  0.8102  6.3660  1.0049  23.256  1.7419 24.874  2.0199 -1.617552      2.667281  
1 1 1 2  27 31 o 11.349  2.3809 1.4622  0.5834  1.6440  0.7561  1.1946  0.9172  12.124  3.1046 10.575  3.6105 1.548549       4.761731  
1 1 1 2  27 32 o 27.147  1.2445 7.5585  0.6725  7.8377  1.0081  7.3347  0.9027  27.567  1.8284 26.728  1.6888 0.8393974      2.489026  
1 1 1 2  27 33 o 39.237  0.9821 15.773  0.7669  15.170  1.1288  16.290  1.0451  38.491  1.4663 39.983  1.3070 -1.491756      1.964236  
1 1 1 2  27 34 o 11.343  2.2753 1.5391  0.5533  1.9260  0.7835  1.1541  0.7815  12.753  3.0982 9.9342  3.3329 2.818566       4.550517  
1 1 1 2  27 35 o 7.9172  2.2357 0.5064  0.5432  0.7663  0.7728  0.2524  0.7638  8.6178  3.2636 7.2166  3.0564 1.401171       4.471314  
1 1 1 2  27 36 o 19.187  1.5507 4.0203  0.5930  3.6152  0.8274  4.4482  0.8504  18.126  2.2823 20.248  2.1000 -2.122318      3.101484  
1 1 1 2  27 37 o 13.692  2.4955 2.5270  0.6695  2.5619  0.8235  2.4589  1.1499  14.422  2.9568 12.961  4.0208 1.460869       4.990958  
1 1 1 2  27 38 o 15.306  2.3517 3.0179  0.6708  3.2438  1.1509  2.9017  0.8256  15.160  3.7996 15.452  2.7721 -0.2920637     4.703347  
1 1 1 2  27 39 o 7.3138  2.2398 0.3829  0.5993  0.7759  0.9296  0.1034  0.7841  8.1387  3.4054 6.4889  2.9102 1.649740       4.479562  
1 1 1 2  28 0  o 100.844 1.2809 101.796 2.5825  101.796 2.5825  101.796 2.5825  100.844 1.2809 100.844 1.2809 -0.000000      0.000000  
1 1 1 2  28 1  f 45.126  0.8408 20.128  0.7497  21.961  1.1728  18.862  0.9749  46.839  1.2519 43.413  1.1229 3.426601       1.681686  
1 1 1 2  28 2  o 59.730  0.7770 35.765  0.9195  35.250  1.3941  36.161  1.2233  59.346  1.1745 60.114  1.0175 -0.7683907     1.553971  
1 1 1 2  28 3  o 117.382 0.8373 137.907 1.9657  137.111 2.7760  138.707 2.7838  117.042 1.1859 117.721 1.1824 -0.6792603     1.674627  
1 1 1 2  28 4  o 115.802 0.8956 134.331 2.0548  134.921 2.7284  133.557 3.1232  116.104 1.1750 115.499 1.3521 0.6046753      1.791256  
1 1 1 2  28 5  o 56.648  0.8983 31.440  0.9487  30.302  1.1401  34.001  1.7105  55.028  1.0359 58.269  1.4678 -3.241268      1.796506  
1 1 1 2  28 6  f 76.661  0.7824 58.845  1.1877  59.006  1.5742  58.632  1.8097  76.787  1.0251 76.535  1.1822 0.2525558      1.564747  
1 1 1 2  28 7  o 106.692 0.8020 113.937 1.7113  114.786 2.4270  113.097 2.4133  107.088 1.1332 106.297 1.1352 0.7908173      1.603975  
1 1 1 2  28 8  o 87.328  0.7490 76.326  1.3081  75.987  1.8417  76.671  1.8583  87.133  1.0569 87.523  1.0616 -0.3908539     1.497988  
1 1 1 2  28 9  o 77.420  0.7346 59.981  1.1373  60.487  1.6246  59.496  1.5926  77.739  1.0449 77.101  1.0328 0.6387024      1.469195  
1 1 1 2  28 10 o 51.582  0.7637 26.629  0.7876  26.737  1.1303  26.526  1.0980  51.684  1.0934 51.481  1.0664 0.2030449      1.527383  
1 1 1 2  28 11 o 76.729  0.7344 58.922  1.1270  58.839  1.5949  59.005  1.5927  76.675  1.0400 76.783  1.0372 -0.1079254     1.468789  
1 1 1 2  28 12 o 119.920 0.8521 143.947 2.0436  142.533 2.8646  145.413 2.9161  119.321 1.2004 120.520 1.2098 -1.198723      1.704277  
1 1 1 2  28 13 o 97.845  0.8467 95.472  1.6368  98.258  2.5353  93.482  2.1432  99.055  1.2797 96.635  1.1089 2.420158       1.693358  
1 1 1 2  28 14 o 80.495  0.8558 64.884  1.3778  65.028  1.9483  64.739  1.9487  80.585  1.2089 80.405  1.2118 0.1793518      1.711641  
1 1 1 2  28 15 o 102.058 0.9160 104.265 1.8691  102.451 2.6007  106.202 2.6880  101.142 1.2857 102.974 1.3052 -1.832642      1.832067  
1 1 1 2  28 16 o 18.997  1.5489 3.6328  0.5869  3.3192  0.8284  3.9488  0.8317  18.169  2.2798 19.826  2.0974 -1.656620      3.097826  
1 1 1 2  28 17 o 59.640  0.7800 35.616  0.9303  35.950  1.3256  35.293  1.3060  59.915  1.1063 59.365  1.1000 0.5495453      1.560044  
1 1 1 2  28 18 o 107.750 1.0677 116.687 2.2743  118.368 3.0089  114.447 3.4737  108.679 1.3843 106.820 1.6260 1.859406       2.135416  
1 1 1 2  28 19 o 39.107  1.3096 15.361  1.0240  14.812  1.4341  15.932  1.4625  38.392  1.8677 39.821  1.8363 -1.429012      2.619233  
1 1 1 2  28 20 o 14.122  2.6790 2.1441  0.7849  1.5882  1.1811  2.5837  1.0504  12.614  4.0972 15.630  3.4526 -3.016459      5.357979  
1 1 1 2  28 21 o 50.327  0.8392 25.379  0.8441  26.736  1.2062  24.076  1.1817  51.647  1.1677 49.006  1.2056 2.640717       1.678427  
1 1 1 2  28 22 o 44.041  0.8971 19.439  0.7898  18.832  1.0960  20.094  1.1391  43.327  1.2648 44.755  1.2726 -1.427963      1.794159  
1 1 1 2  28 23 o 48.681  0.8604 23.782  0.8373  24.363  1.1773  23.188  1.1911  49.286  1.1944 48.077  1.2387 1.208813       1.720763  
1 1 1 2  28 24 f 31.183  1.1346 9.8004  0.7019  11.466  1.0095  8.2424  0.9765  33.763  1.4950 28.602  1.7070 5.161459       2.269145  
1 1 1 2  28 25 o 31.682  1.0810 10.256  0.6620  10.721  0.8461  9.5222  1.0631  32.654  1.2956 30.710  1.7308 1.944433       2.161988  
1 1 1 2  28 26 o 14.357  2.5005 2.1748  0.6784  2.0514  0.8226  2.4371  1.1992  13.818  3.0579 14.897  3.9572 -1.078896      5.000993  
1 1 1 2  28 27 o 18.905  2.5106 3.3894  0.7513  3.0983  0.8316  4.6824  1.7526  17.381  2.3922 20.429  4.4146 -3.048368      5.021135  
1 1 1 2  28 28 o 30.994  1.2691 9.5717  0.6984  9.3345  0.8133  10.238  1.3627  30.401  1.3376 31.588  2.1570 -1.187025      2.538114  
1 1 1 2  28 29 o 15.742  2.0794 2.9810  0.6140  4.1979  0.8177  1.4073  0.9299  20.177  2.0262 11.307  3.6319 8.870397       4.158871  
1 1 1 2  28 30 o 29.327  1.2142 8.9568  0.6968  9.6893  0.9212  7.9776  1.0651  30.838  1.4937 27.816  1.9146 3.021572       2.428306  
1 1 1 2  28 31 o 34.340  1.0367 12.004  0.7087  12.352  1.0603  11.722  0.9529  34.761  1.5251 33.919  1.4046 0.8411026      2.073407  
1 1 1 2  28 32 o 13.858  2.0381 2.1438  0.5575  1.6448  0.7733  2.6838  0.8045  11.920  3.1828 15.796  2.5467 -3.876070      4.076282  
1 1 1 2  28 33 o 16.558  1.8581 3.0656  0.5855  2.2605  0.8042  3.9736  0.8541  13.905  2.9781 19.211  2.2230 -5.305356      3.716296  
1 1 1 2  28 34 o 7.9490  2.2498 0.5347  0.5458  0.6782  0.7686  0.3887  0.7750  8.3285  3.2280 7.5695  3.1346 0.7589569      4.499560  
1 1 1 2  28 35 o 7.5535  2.2005 0.3799  0.5570  0.7408  0.7733  -0.0091 0.8029  8.4103  3.2424 6.6967  2.9758 1.713635       4.400916  
1 1 1 2  28 36 o 21.830  1.7667 5.4171  0.7225  5.2984  0.8813  5.6603  1.2617  21.978  2.0048 21.682  2.9096 0.2965279      3.533453  
1 1 1 2  28 37 o 19.122  1.7365 4.1553  0.6582  4.8014  1.0168  3.6894  0.8634  20.332  2.5005 17.911  2.4103 2.420935       3.473008  
1 1 1 2  28 38 f 8.7262  2.4546 1.0328  0.6588  0.6254  1.1179  1.2496  0.8155  8.0583  3.5547 9.3941  3.3859 -1.335861      4.909186  
1 1 1 2  29 0  o 64.308  1.0303 41.404  1.3243  41.404  1.3243  41.404  1.3243  64.308  1.0303 64.308  1.0303 -0.000000      0.000000  
1 1 1 2  29 1  o 95.397  0.7673 91.007  1.4631  93.321  2.1163  88.888  2.0249  96.557  1.0959 94.237  1.0744 2.319756       1.534688  
1 1 1 2  29 2  f 96.830  0.7723 93.722  1.4941  96.621  2.1722  91.120  2.0584  98.248  1.1055 95.412  1.0787 2.835892       1.544550  
1 1 1 2  29 3  o 155.237 0.9986 241.368 3.1004  241.375 4.3868  241.361 4.3825  155.240 1.4129 155.235 1.4116 0.4425049E-02  1.997209  
1 1 1 2  29 4  o 100.415 0.8473 100.791 1.6800  101.920 2.5972  99.979  2.2031  100.889 1.2871 99.941  1.1022 0.9478836      1.694555  
1 1 1 2  29 5  o 44.736  0.8638 20.022  0.7657  20.140  1.1665  19.932  1.0150  44.848  1.3005 44.623  1.1373 0.2256737      1.727644  
1 1 1 2  29 6  o 39.283  0.9300 15.456  0.7217  15.426  1.1103  15.479  0.9498  39.246  1.4145 39.321  1.2078 -0.7464600E-01 1.859946  
1 1 1 2  29 7  o 127.795 0.9568 163.028 2.4097  166.511 3.7599  160.600 3.1391  128.935 1.4580 126.654 1.2392 2.280800       1.913536  
1 1 1 2  29 8  o 29.074  1.1519 8.5594  0.6608  9.1438  0.8847  7.8222  0.9937  30.214  1.4641 27.934  1.7787 2.279619       2.303719  
1 1 1 2  29 9  o 138.082 0.9990 191.167 2.7364  192.502 3.6520  189.457 4.1321  138.647 1.3170 137.517 1.5024 1.130081       1.997920  
1 1 1 2  29 10 o 48.389  1.0381 23.638  0.9751  24.236  1.2466  22.697  1.5652  49.195  1.2670 47.583  1.6447 1.611401       2.076128  
1 1 1 2  29 11 o 94.728  0.9868 89.657  1.8300  88.744  2.3524  91.058  2.9124  94.135  1.2495 95.320  1.5277 -1.184914      1.973591  
1 1 1 2  29 12 o 52.740  0.9699 27.756  1.0071  27.267  1.3084  28.467  1.5778  52.180  1.2537 53.301  1.4801 -1.120537      1.939706  
1 1 1 2  29 13 o 70.492  0.8514 49.674  1.1992  47.717  1.6524  51.851  1.7433  69.029  1.1969 71.955  1.2114 -2.926392      1.702891  
1 1 1 2  29 14 o 32.378  1.0148 10.504  0.6570  10.272  0.9171  10.747  0.9417  32.013  1.4324 32.744  1.4380 -0.7314262     2.029687  
1 1 1 2  29 15 o 39.392  1.0151 15.349  0.7828  14.612  0.9982  16.525  1.2615  38.189  1.3069 40.595  1.5537 -2.406445      2.030297  
1 1 1 2  29 16 o 65.630  0.8956 43.140  1.1754  44.117  1.6798  42.203  1.6454  66.358  1.2657 64.902  1.2676 1.455528       1.791280  
1 1 1 2  29 17 o 48.953  1.1731 23.955  1.1459  25.691  1.6911  22.480  1.5581  50.585  1.6716 47.321  1.6464 3.264141       2.346187  
1 1 1 2  29 18 o 88.348  1.1071 78.307  1.9549  79.533  2.8239  77.178  2.7088  89.007  1.5864 87.688  1.5446 1.318352       2.214106  
1 1 1 2  29 19 o 27.721  1.2007 7.7306  0.6649  7.4872  0.9533  7.9613  0.9279  27.292  1.7465 28.151  1.6482 -0.8587475     2.401362  
1 1 1 2  29 20 o 60.246  0.7956 36.379  0.9585  37.045  1.3654  35.733  1.3459  60.790  1.1231 59.703  1.1272 1.087090       1.591142  
1 1 1 2  29 21 o 49.780  0.8457 24.854  0.8420  24.885  1.1900  24.822  1.1914  49.812  1.1945 49.748  1.1975 0.6344223E-01  1.691404  
1 1 1 2  29 22 o 45.155  0.8862 20.468  0.8002  20.891  1.1323  20.045  1.1309  45.624  1.2409 44.686  1.2654 0.9372101      1.772336  
1 1 1 2  29 23 o 48.019  0.8642 23.144  0.8294  22.676  1.1482  23.654  1.1994  47.515  1.2082 48.524  1.2358 -1.008423      1.728318  
1 1 1 2  29 24 o 16.580  2.1206 2.8740  0.6687  2.6621  0.8670  3.1852  1.0507  15.865  2.8347 17.294  3.1547 -1.429629      4.241123  
1 1 1 2  29 25 o 35.365  1.6202 13.267  0.9002  13.596  1.0086  11.982  1.9961  36.727  1.3731 34.003  2.9351 2.723766       3.240443  
1 1 1 2  29 26 o 31.545  1.3441 10.561  0.7927  11.595  0.9927  8.7418  1.3168  33.877  1.4651 29.212  2.2539 4.665464       2.688216  
1 1 1 2  29 27 o 25.196  1.3320 6.4871  0.6614  6.4568  0.8643  6.5299  1.0274  25.173  1.7167 25.220  2.0370 -0.4668999E-01 2.663940  
1 1 1 2  29 28 o 27.750  1.2516 8.0522  0.6758  8.7801  0.8870  7.0450  1.0434  29.367  1.5102 26.132  1.9964 3.234293       2.503237  
1 1 1 2  29 29 o 45.154  0.9044 20.164  0.7828  18.956  0.9646  22.496  1.3399  43.301  1.1138 47.008  1.4251 -3.706997      1.808750  
1 1 1 2  29 30 o 16.834  1.7755 2.8215  0.5777  2.2815  0.7142  3.8433  0.9824  14.682  2.4323 18.986  2.5872 -4.304939      3.550984  
1 1 1 2  29 31 f 19.010  1.4841 3.8110  0.5638  3.5998  0.7844  4.0367  0.8108  18.453  2.1255 19.567  2.0717 -1.114067      2.968103  
1 1 1 2  29 32 o 16.368  1.7798 2.9693  0.5646  2.5297  0.7829  3.4455  0.8150  14.891  2.7306 17.844  2.2836 -2.953210      3.559576  
1 1 1 2  29 33 o 12.109  2.2131 1.7879  0.5489  1.4031  0.7783  2.1686  0.7742  10.684  3.3065 13.534  2.9424 -2.849530      4.426113  
1 1 1 2  29 34 o 22.683  1.3329 5.4949  0.6044  5.2796  0.8423  5.7232  0.8677  22.217  1.8957 23.149  1.8742 -0.9315510     2.665725  
1 1 1 2  29 35 o 12.267  2.6098 2.0056  0.6602  1.7658  0.8035  2.5040  1.1585  11.554  3.3078 12.980  4.0376 -1.426355      5.219517  
1 1 1 2  29 36 o 24.551  1.5442 6.7587  0.7551  5.9958  1.0399  7.6100  1.0983  22.991  2.2615 26.111  2.1032 -3.120247      3.088359  
1 1 1 2  29 37 f 8.6704  2.4931 0.7876  0.6557  1.7728  1.1391  0.2994  0.8018  10.421  3.9577 6.9195  3.0331 3.501851       4.986285  
1 1 1 2  30 0  o 19.070  2.1691 3.7829  0.8089  3.7829  0.8089  3.7829  0.8089  19.070  2.1691 19.070  2.1691 -0.000000      0.000000  
1 1 1 2  30 1  o 78.360  0.7436 61.366  1.1643  59.320  1.6053  63.635  1.6911  76.986  1.0426 79.735  1.0604 -2.749397      1.487128  
1 1 1 2  30 2  o 33.019  0.9541 10.906  0.6296  10.364  0.8751  11.488  0.9066  32.168  1.3601 33.869  1.3384 -1.701149      1.908240  
1 1 1 2  30 3  o 82.530  0.7497 68.106  1.2368  65.972  1.7151  70.419  1.7854  81.184  1.0563 83.876  1.0643 -2.691238      1.499482  
1 1 1 2  30 4  o 36.871  0.9008 13.602  0.6639  14.275  0.9540  12.969  0.9244  37.755  1.2633 35.987  1.2844 1.768913       1.801567  
1 1 1 2  30 5  o 60.252  0.7531 36.343  0.9074  36.194  1.2923  36.489  1.2743  60.129  1.0746 60.375  1.0553 -0.2456017     1.506125  
1 1 1 2  30 6  o 27.610  1.0833 7.6400  0.5981  7.6268  0.8519  7.6528  0.8400  27.586  1.5441 27.634  1.5199 -0.4787254E-01 2.166637  
1 1 1 2  30 7  o 43.642  0.8853 19.003  0.7643  19.544  1.1779  18.609  1.0044  44.172  1.3334 43.111  1.1649 1.060207       1.770531  
1 1 1 2  30 8  f 47.367  1.0151 22.029  0.9403  24.566  1.5286  20.485  1.1926  49.511  1.5437 45.224  1.3185 4.286758       2.030171  
1 1 1 2  30 9  o 35.117  1.1647 12.482  0.8059  11.589  1.2250  13.163  1.0700  33.991  1.8020 36.244  1.4761 -2.252960      2.329425  
1 1 1 2  30 10 o 46.269  1.0313 21.605  0.9407  20.506  1.4374  22.428  1.2443  45.223  1.5892 47.315  1.3149 -2.091850      2.062624  
1 1 1 2  30 11 o 61.538  0.8829 37.917  1.0864  38.928  1.5589  36.964  1.5148  62.335  1.2504 60.742  1.2469 1.592632       1.765884  
1 1 1 2  30 12 o 9.2978  2.4159 0.5887  0.6048  0.1867  0.7998  1.1256  0.9242  7.7567  3.1955 10.839  3.6242 -3.082324      4.831831  
1 1 1 2  30 13 o 107.002 1.0163 113.293 2.0278  110.787 2.4451  118.815 3.6293  105.174 1.1624 108.829 1.6674 -3.655106      2.032598  
1 1 1 2  30 14 o 44.076  1.1119 19.608  0.9664  20.250  1.2767  18.746  1.4788  44.939  1.4205 43.212  1.7111 1.727623       2.223866  
1 1 1 2  30 15 o 77.920  0.9905 61.036  1.5284  61.942  2.0329  59.857  2.3182  78.604  1.2931 77.236  1.5007 1.368011       1.980989  
1 1 1 2  30 16 o 33.531  1.4510 11.327  0.9719  11.118  1.4014  11.521  1.3490  33.227  2.1089 33.836  1.9935 -0.6090126     2.901979  
1 1 1 2  30 17 o 35.317  1.1305 12.521  0.7980  12.754  1.1530  12.306  1.1055  35.631  1.6180 35.004  1.5792 0.6278687      2.260910  
1 1 1 2  30 18 o 29.127  1.1295 8.5259  0.6579  8.3232  0.9264  8.7321  0.9344  28.776  1.6096 29.477  1.5850 -0.7006035     2.258999  
1 1 1 2  30 19 o 33.052  1.0304 10.972  0.6811  11.232  0.9666  10.716  0.9598  33.442  1.4451 32.662  1.4693 0.7797165      2.060885  
1 1 1 2  30 20 o 15.985  1.9248 2.6369  0.6018  2.4875  0.8441  2.7913  0.8582  15.391  2.8493 16.578  2.5885 -1.186364      3.849551  
1 1 1 2  30 21 o 8.6071  2.3980 0.2315  0.6230  -0.2449 0.7932  0.9991  1.0068  6.7062  2.9716 10.508  3.7645 -3.801850      4.796066  
1 1 1 2  30 22 f 11.933  2.5139 1.4103  0.6357  1.0612  0.8019  2.0007  1.0428  10.270  3.3760 13.597  3.7257 -3.327026      5.027731  
1 1 1 2  30 23 o 32.418  1.1953 10.541  0.7634  11.137  1.2005  10.136  0.9892  33.154  1.8105 31.682  1.5611 1.471920       2.390621  
1 1 1 2  30 24 o 7.4257  2.3786 -0.4882 0.7554  -0.8869 1.2173  -0.2386 0.9633  7.4438  3.4461 7.4076  3.2796 0.3621721E-01  4.757240  
1 1 1 2  30 25 o 17.931  2.3497 3.6984  0.7812  2.6013  1.2407  4.4189  1.0055  15.179  4.0218 20.683  2.4308 -5.503633      4.699354  
1 1 1 2  30 26 o 20.429  1.7178 4.7064  0.6236  6.2290  0.8421  2.8571  0.9280  24.693  1.7051 16.165  2.9826 8.528267       3.435579  
1 1 1 2  30 27 o 27.376  1.1959 7.6896  0.6283  7.7391  0.7871  7.6026  1.0430  27.589  1.4265 27.163  1.9199 0.4257355      2.391888  
1 1 1 2  30 28 o 29.413  1.1330 8.7699  0.6429  8.5323  0.8045  9.1901  1.0696  28.952  1.3893 29.874  1.7901 -0.9221058     2.266018  
1 1 1 2  30 29 f 13.385  2.2081 2.0534  0.5701  2.1127  0.7274  1.9591  0.9178  13.809  2.7309 12.960  3.4706 0.8489161      4.416191  
1 1 1 2  30 30 o 27.254  1.2224 7.6740  0.6447  7.4836  0.8114  8.0001  1.0620  26.931  1.5064 27.577  1.9255 -0.6456223     2.444728  
1 1 1 2  30 31 o 7.0783  2.1488 0.1710  0.5456  0.3384  0.6916  -0.1051 0.8879  7.2256  2.9733 6.9310  3.1030 0.2946520      4.297591  
1 1 1 2  30 32 o 9.1929  2.2690 0.9460  0.5383  1.4141  0.7713  0.5015  0.7516  10.667  3.2897 7.7186  3.1258 2.948680       4.537904  
1 1 1 2  30 33 o 10.500  2.4660 1.4122  0.6117  1.1973  0.9219  1.5811  0.8175  9.8472  3.5949 11.152  3.3765 -1.304747      4.931949  
1 1 1 2  30 34 o 8.0222  2.4158 0.4125  0.6406  0.0618  0.7727  1.1839  1.1460  6.5460  2.9136 9.4984  3.8543 -2.952396      4.831601  
1 1 1 2  30 35 o 9.5644  2.3730 1.2295  0.5663  1.0448  0.8046  1.4109  0.7973  8.9708  3.3455 10.158  3.3664 -1.187108      4.746018  
1 1 1 2  30 36 o 15.137  2.3659 3.3634  0.6866  2.5731  1.1850  3.7627  0.8423  12.393  4.1040 17.881  2.3554 -5.488317      4.731842  
1 1 1 2  31 0  o 116.064 1.1997 134.846 2.7842  134.846 2.7842  134.846 2.7842  116.064 1.1997 116.064 1.1997 0.000000       0.000000  
1 1 1 2  31 1  o 29.396  1.0743 8.6573  0.6315  8.8957  0.9026  8.4288  0.8838  29.793  1.5148 29.000  1.5238 0.7926750      2.148586  
1 1 1 2  31 2  o 53.818  0.8392 28.971  0.8950  29.250  1.3641  28.759  1.1859  54.041  1.2621 53.595  1.1064 0.4459648      1.678387  
1 1 1 2  31 3  o 60.862  0.8180 37.066  0.9857  37.276  1.5067  36.909  1.3032  61.007  1.2349 60.718  1.0732 0.2895546      1.636016  
1 1 1 2  31 4  o 9.8265  2.4200 0.7080  0.6417  -0.0486 0.9040  1.4762  0.9109  7.6675  3.2886 11.985  3.5511 -4.318011      4.840023  
1 1 1 2  31 5  o 101.852 0.9212 103.927 1.8765  103.039 2.6369  104.839 2.6710  101.411 1.3001 102.293 1.3056 -0.8812408     1.842484  
1 1 1 2  31 6  o 90.262  0.8903 81.615  1.6071  81.016  2.2558  82.233  2.2901  89.926  1.2543 90.597  1.2639 -0.6715469     1.780627  
1 1 1 2  31 7  o 57.537  0.8921 33.145  1.0262  32.322  1.4281  34.023  1.4756  56.800  1.2571 58.275  1.2661 -1.474899      1.784174  
1 1 1 2  31 8  o 61.718  0.9430 38.533  1.1088  39.411  1.3814  36.943  1.8590  62.735  1.1009 60.700  1.5313 2.035080       1.885990  
1 1 1 2  31 9  o 105.404 0.8901 111.446 1.8607  112.464 2.4826  110.141 2.8106  105.967 1.1714 104.842 1.3404 1.125282       1.780119  
1 1 1 2  31 10 o 53.816  0.9313 29.010  1.0022  29.682  1.4358  28.373  1.3994  54.422  1.3191 53.209  1.3150 1.213058       1.862647  
1 1 1 2  31 11 o 12.124  2.5761 1.5131  0.6755  1.4131  0.9561  1.6127  0.9546  11.794  3.6678 12.455  3.6183 -0.6615162     5.152225  
1 1 1 2  31 12 o 42.284  1.2348 17.965  1.0436  17.887  1.5023  18.038  1.4507  42.191  1.7803 42.377  1.7117 -0.1858215     2.469679  
1 1 1 2  31 13 o 75.653  1.0809 57.211  1.6312  60.626  2.4161  54.351  2.2113  77.714  1.5545 73.592  1.5024 4.122917       2.161858  
1 1 1 2  31 14 o 43.908  1.1212 19.261  0.9598  19.805  1.5498  18.923  1.2224  44.388  1.7457 43.427  1.4074 0.9609909      2.242392  
1 1 1 2  31 15 o 35.177  1.1127 12.439  0.7823  12.225  1.1220  12.641  1.0912  34.879  1.6084 35.475  1.5380 -0.5960770     2.225393  
1 1 1 2  31 16 f 15.870  2.0948 2.6983  0.6356  2.0849  0.9558  3.1846  0.8510  13.998  3.4352 17.742  2.3984 -3.743949      4.189620  
1 1 1 2  31 17 o 68.981  0.8368 47.680  1.1442  47.397  1.5182  48.051  1.7409  68.758  1.1040 69.205  1.2578 -0.4469070     1.673616  
1 1 1 2  31 18 o 24.132  1.5667 5.4261  0.7219  4.3922  0.8758  7.6172  1.2749  20.846  2.1006 27.419  2.3249 -6.573214      3.133312  
1 1 1 2  31 19 o 35.935  1.2022 12.925  0.8201  12.715  1.0080  13.337  1.4105  35.553  1.4176 36.317  1.9420 -0.7643318     2.404381  
1 1 1 2  31 20 o 19.999  1.6251 4.0630  0.6459  3.9928  0.8627  4.1525  0.9742  19.821  2.1762 20.177  2.4141 -0.3554401     3.250243  
1 1 1 2  31 21 o 17.514  2.2348 3.1339  0.7525  2.2352  0.9813  4.4165  1.1723  14.340  3.4570 20.689  2.8333 -6.348941      4.469685  
1 1 1 2  31 22 o 44.929  1.1950 19.933  1.0332  22.288  1.7536  18.681  1.2787  46.847  1.8716 43.011  1.4864 3.835705       2.390070  
1 1 1 2  31 23 o 6.3573  2.1045 -0.8621 0.6693  -0.8023 0.9905  -0.9123 0.9079  6.6141  3.0798 6.1004  2.8688 0.5137177      4.208930  
1 1 1 2  31 24 o 22.426  1.4844 5.2342  0.6546  5.5329  0.8671  4.8385  0.9980  23.247  1.8651 21.605  2.3097 1.641356       2.968702  
1 1 1 2  31 25 o 27.966  1.1576 7.9725  0.6468  7.5468  0.8928  8.4429  0.9384  27.180  1.6424 28.752  1.6319 -1.572121      2.315238  
1 1 1 2  31 26 o 10.164  2.2963 1.1535  0.5395  1.3902  0.6808  0.7542  0.8843  11.156  2.9899 9.1723  3.4860 1.983981       4.592563  
1 1 1 2  31 27 o 28.833  1.1460 8.4228  0.6407  8.1170  0.8061  8.9476  1.0559  28.211  1.4286 29.455  1.7923 -1.244009      2.292045  
1 1 1 2  31 28 o 8.3680  2.2524 0.6239  0.5434  0.9205  0.6867  0.1270  0.8888  9.2095  3.1242 7.5265  3.2453 1.683036       4.504722  
1 1 1 2  31 29 o 23.632  1.3368 5.8471  0.6135  5.7093  0.7768  6.0755  1.0002  23.405  1.6595 23.858  2.0963 -0.4527245     2.673612  
1 1 1 2  31 30 f 10.015  2.2927 1.2148  0.5523  1.5443  0.7032  0.6842  0.8923  11.403  3.0307 8.6273  3.4411 2.776065       4.585412  
1 1 1 2  31 31 o 7.8344  2.2677 0.4777  0.5525  0.3217  0.7045  0.7268  0.8904  7.1050  2.9682 8.5637  3.4293 -1.458655      4.535425  
1 1 1 2  31 32 o 21.336  1.5872 5.1434  0.6547  5.6794  0.8603  4.4058  1.0092  23.000  1.8701 19.672  2.5651 3.328222       3.174469  
1 1 1 2  31 33 o 10.579  2.5923 1.5150  0.6391  1.3903  0.7744  1.7813  1.1318  10.219  3.3175 10.940  3.9843 -0.7207603     5.184600  
1 1 1 2  31 34 o 14.962  2.0423 2.8194  0.5893  2.8369  0.8347  2.8019  0.8322  15.016  2.8822 14.908  2.8942 0.1074057      4.084577  
1 1 1 2  31 35 o 12.508  2.4041 2.5095  0.6826  1.4601  1.1788  3.0388  0.8372  9.5629  3.8995 15.453  2.8130 -5.890342      4.808213  
1 1 1 2  32 0  o 112.741 1.6704 127.392 3.7647  127.392 3.7647  127.392 3.7647  112.741 1.6704 112.741 1.6704 -0.000000      0.000000  
1 1 1 2  32 1  o 58.876  1.0983 34.759  1.2932  34.576  1.8214  34.945  1.8364  58.720  1.5509 59.032  1.5555 -0.3116570     2.196528  
1 1 1 2  32 2  o 56.233  1.0994 31.686  1.2359  30.693  1.7204  32.745  1.7767  55.323  1.5549 57.143  1.5546 -1.819630      2.198729  
1 1 1 2  32 3  o 64.441  1.0728 41.627  1.3824  40.816  1.9337  42.474  1.9769  63.799  1.5155 65.082  1.5188 -1.282619      2.145548  
1 1 1 2  32 4  o 27.433  1.4901 7.6148  0.8066  7.8869  1.0687  7.2546  1.2297  28.020  1.9070 26.846  2.2902 1.173737       2.980193  
1 1 1 2  32 5  o 50.953  1.0368 25.871  1.0395  25.147  1.3457  26.942  1.6370  50.087  1.3434 51.819  1.5795 -1.732841      2.073514  
1 1 1 2  32 6  o 38.087  1.0783 14.541  0.8210  15.097  1.1806  14.021  1.1425  38.791  1.5217 37.382  1.5281 1.408817       2.156597  
1 1 1 2  32 7  o 28.350  1.3212 8.0867  0.7484  7.7606  1.0652  8.4046  1.0518  27.782  1.9171 28.919  1.8185 -1.137648      2.642408  
1 1 1 2  32 8  o 53.639  0.9300 28.851  0.9976  29.333  1.4095  28.368  1.4122  54.089  1.3029 53.190  1.3275 0.8989296      1.860091  
1 1 1 2  32 9  o 35.432  1.1571 12.607  0.8200  12.693  1.1627  12.522  1.1565  35.552  1.6351 35.312  1.6376 0.2399025      2.314176  
1 1 1 2  32 10 o 59.991  0.9913 36.883  1.1137  33.821  1.9090  38.463  1.3713  58.026  1.6450 61.956  1.1066 -3.929539      1.982579  
1 1 1 2  32 11 o 35.221  1.0480 12.409  0.7353  11.977  0.9903  12.940  1.0979  34.545  1.4334 35.898  1.5292 -1.353088      2.095915  
1 1 1 2  32 12 o 32.723  1.1673 10.774  0.7632  10.403  1.0902  11.130  1.0687  32.165  1.6946 33.280  1.6057 -1.114655      2.334527  
1 1 1 2  32 13 o 31.421  1.1963 9.8978  0.7451  11.834  1.0888  8.1920  1.0219  34.313  1.5865 28.529  1.7910 5.784498       2.392613  
1 1 1 2  32 14 o 7.5876  2.2785 -0.2828 0.6586  0.5669  0.9282  -1.1444 0.9347  9.1590  3.5478 6.0162  2.8600 3.142877       4.557051  
1 1 1 2  32 15 o 30.376  1.1958 9.3423  0.7147  9.6178  0.9383  8.9619  1.1028  30.932  1.5168 29.821  1.8491 1.110931       2.391618  
1 1 1 2  32 16 o 20.386  1.6654 4.1027  0.6687  3.3031  0.8719  5.2447  1.0420  18.032  2.4177 22.740  2.2911 -4.708010      3.330851  
1 1 1 2  32 17 o 49.238  0.9177 24.082  0.8931  26.211  1.3943  22.600  1.1631  51.047  1.3657 47.428  1.2261 3.619083       1.835332  
1 1 1 2  32 18 o 16.406  2.2359 2.9128  0.6800  2.5972  1.1504  3.0823  0.8430  15.436  3.7566 17.375  2.4260 -1.938713      4.471814  
1 1 1 2  32 19 o 40.282  1.1351 16.746  0.8585  15.332  1.4619  17.491  1.0607  38.879  1.8801 41.686  1.2723 -2.807178      2.270115  
1 1 1 2  32 20 f 44.667  1.4751 0.0000  0.0000  ?       ?       20.145  1.3177  ?       ?      44.667  1.4751 ?              ?         
1 1 1 2  32 21 o 12.894  2.7916 1.8389  0.7774  1.5981  1.3077  1.9706  0.9668  12.420  4.3059 13.368  3.5540 -0.9478550     5.583196  
1 1 1 2  32 22 o 36.064  1.2852 13.346  0.9215  13.922  1.2551  12.672  1.3573  36.961  1.6979 35.166  1.9298 1.794247       2.570416  
1 1 1 2  32 23 o 7.1842  2.2004 -0.0161 0.5836  -0.1634 0.7940  0.1570  0.8607  6.7169  2.9752 7.6514  3.2427 -0.9344268     4.400774  
1 1 1 2  32 24 o 28.453  1.2017 8.2299  0.6803  7.6799  0.9073  8.9362  1.0281  27.393  1.6560 29.512  1.7419 -2.119587      2.403417  
1 1 1 2  32 25 o 13.417  2.2858 2.0631  0.6071  2.2560  0.8259  1.8361  0.8956  14.202  3.0005 12.632  3.4491 1.570105       4.571561  
1 1 1 2  32 26 o 23.786  1.3762 5.9152  0.6502  6.2073  0.8849  5.5724  0.9586  24.491  1.8066 23.080  2.0766 1.410973       2.752490  
1 1 1 2  32 27 o 9.9268  2.3729 1.0766  0.5496  0.8595  0.6985  1.4293  0.8903  8.9128  3.1415 10.941  3.5572 -2.027974      4.745752  
1 1 1 2  32 28 o 11.091  2.3381 1.4240  0.5406  1.2264  0.6746  1.7787  0.9038  10.195  3.0633 11.987  3.5332 -1.792112      4.676236  
1 1 1 2  32 29 o 14.321  2.0483 2.2664  0.5693  1.7043  0.7232  3.1825  0.9232  11.900  3.0298 16.741  2.7571 -4.841280      4.096517  
1 1 1 2  32 30 o 12.465  2.2980 1.8241  0.5695  1.4180  0.7161  2.5231  0.9395  10.732  3.1391 14.198  3.3571 -3.466368      4.596083  
1 1 1 2  32 31 o 8.8933  2.3415 0.9290  0.5980  1.3688  0.7871  0.3286  0.9197  10.242  3.3447 7.5446  3.2777 2.697307       4.682983  
1 1 1 2  32 32 o 12.682  2.5110 2.2323  0.6552  2.3072  0.8127  2.0932  1.1074  13.488  3.0792 11.876  3.9673 1.612395       5.022068  
1 1 1 2  32 33 o 8.3636  2.3039 0.8747  0.5611  0.6513  0.7886  1.1038  0.7987  7.7297  3.1769 8.9975  3.3376 -1.267773      4.607809  
1 1 1 2  32 34 o 6.1561  2.0691 -0.6726 0.6430  0.4868  1.0974  -1.2787 0.7934  7.6420  3.4347 4.6702  2.3080 2.971798       4.138133  
1 1 1 2  33 0  o 33.230  1.4662 11.126  0.9704  11.126  0.9704  11.126  0.9704  33.230  1.4662 33.230  1.4662 -0.000000      0.000000  
1 1 1 2  33 1  o 37.505  0.9550 14.119  0.7157  13.645  1.0214  14.577  1.0033  36.883  1.3846 38.127  1.3157 -1.243702      1.910075  
1 1 1 2  33 2  o 117.945 0.8683 139.368 2.0474  136.763 2.8464  142.161 2.9473  116.805 1.2184 119.084 1.2375 -2.278145      1.736653  
1 1 1 2  33 3  o 73.002  0.8390 53.300  1.2082  54.113  1.8770  52.725  1.5786  73.463  1.2775 72.541  1.0881 0.9218750      1.678097  
1 1 1 2  33 4  o 28.898  1.1456 8.3888  0.6619  8.3411  0.9463  8.4345  0.9263  28.816  1.6419 28.980  1.5982 -0.1642838     2.291287  
1 1 1 2  33 5  o 98.559  0.8096 97.356  1.5959  96.813  2.2505  97.905  2.2635  98.283  1.1449 98.835  1.1451 -0.5525513     1.619276  
1 1 1 2  33 6  o 23.360  1.3599 5.5078  0.6334  5.0659  0.9022  5.9374  0.8895  22.426  2.0114 24.294  1.8306 -1.867529      2.719734  
1 1 1 2  33 7  o 63.488  0.7854 40.403  0.9972  40.165  1.4162  40.637  1.4043  63.302  1.1186 63.675  1.1027 -0.3730469     1.570753  
1 1 1 2  33 8  f 47.710  0.8479 22.828  0.8090  22.720  1.1472  22.935  1.1411  47.597  1.2051 47.823  1.1930 -0.2260971     1.695788  
1 1 1 2  33 9  o 38.365  1.0053 14.816  0.7666  15.144  1.0349  14.418  1.1411  38.845  1.3321 37.884  1.5060 0.9607277      2.010604  
1 1 1 2  33 10 o 47.238  0.9602 22.395  0.9071  22.872  1.2914  21.931  1.2744  47.735  1.3527 46.741  1.3632 0.9934540      1.920434  
1 1 1 2  33 11 o 43.565  1.1188 19.064  0.9563  18.995  1.2370  19.166  1.5077  43.490  1.4222 43.640  1.7275 -0.1504898     2.237604  
1 1 1 2  33 12 o 45.740  1.0086 20.963  0.9199  23.397  1.3367  18.775  1.2678  48.260  1.3849 43.220  1.4667 5.040691       2.017182  
1 1 1 2  33 13 o 44.577  0.9493 19.966  0.8390  19.945  1.1156  19.993  1.2731  44.564  1.2517 44.589  1.4276 -0.2471924E-01 1.898618  
1 1 1 2  33 14 o 17.876  1.8395 3.4217  0.6090  2.2549  0.8676  4.5551  0.8551  14.542  3.0775 21.210  2.0158 -6.667900      3.678930  
1 1 1 2  33 15 o 41.859  0.9921 17.462  0.8151  18.548  1.2991  16.757  1.0469  42.899  1.5142 40.820  1.2823 2.078518       1.984162  
1 1 1 2  33 16 o 43.712  0.9701 19.306  0.8339  18.906  1.2963  19.588  1.0892  43.295  1.4970 44.130  1.2341 -0.8349037     1.940104  
1 1 1 2  33 17 o 33.152  1.0834 11.186  0.7100  9.2606  1.0054  13.102  1.0027  30.254  1.6615 36.049  1.3908 -5.794746      2.166764  
1 1 1 2  33 18 f 43.199  1.2257 18.843  1.0160  19.196  1.7014  18.648  1.2667  43.430  1.9588 42.968  1.4740 0.4617767      2.451410  
1 1 1 2  33 19 o 55.552  0.9914 31.193  1.0998  31.106  1.5989  31.271  1.5152  55.462  1.4415 55.642  1.3616 -0.1804008     1.982862  
1 1 1 2  33 20 o 9.6710  2.5958 0.7846  0.6951  1.0615  1.0245  0.5483  0.9462  10.438  3.7918 8.9041  3.5461 1.533800       5.191580  
1 1 1 2  33 21 o 44.258  0.9016 19.840  0.7980  19.747  1.1351  19.931  1.1220  44.150  1.2855 44.365  1.2645 -0.2145157     1.803237  
1 1 1 2  33 22 o 31.778  1.0753 10.298  0.6833  10.243  0.9743  10.351  0.9585  31.688  1.5373 31.869  1.5039 -0.1804028     2.150585  
1 1 1 2  33 23 o 17.001  1.8328 3.0448  0.6172  3.2661  0.9522  2.8844  0.8105  17.477  2.7243 16.526  2.4523 0.9510517      3.665515  
1 1 1 2  33 24 o 26.969  1.2825 7.5950  0.6827  6.9185  1.0214  8.1413  0.9178  25.788  1.9804 28.150  1.6302 -2.362854      2.565056  
1 1 1 2  33 25 o 8.1671  2.3494 0.4825  0.5992  0.4147  0.9106  0.5342  0.7958  8.1751  3.3923 8.1591  3.2512 0.1601505E-01  4.698724  
1 1 1 2  33 26 o 6.8492  2.1497 -0.1149 0.5892  0.2682  0.8940  -0.4090 0.7835  7.6789  3.2812 6.0195  2.7782 1.659441       4.299415  
1 1 1 2  33 27 o 9.0193  2.4681 0.8328  0.6347  0.7324  0.9030  0.9309  0.8923  8.7608  3.4719 9.2778  3.5089 -0.5170336     4.936237  
1 1 1 2  33 28 o 27.181  1.3040 7.9820  0.6966  8.8011  0.9399  6.9840  1.0375  28.938  1.6241 25.424  2.0405 3.514307       2.607903  
1 1 1 2  33 29 o 18.295  1.7947 3.9078  0.6106  4.3189  0.7931  3.3094  0.9568  19.993  1.9835 16.598  2.9915 3.395042       3.589323  
1 1 1 2  33 30 o 10.867  2.4808 1.6935  0.6405  1.9576  0.7884  1.1804  1.0987  12.260  3.1865 9.4750  3.8031 2.785002       4.961576  
1 1 1 2  33 31 o 8.1723  2.3929 0.7088  0.6349  0.8439  0.7786  0.4404  1.0971  8.3910  3.2496 7.9536  3.5134 0.4374871      4.785754  
1 1 1 2  33 32 o 8.1977  2.3210 0.7227  0.5675  0.3729  0.7136  1.3250  0.9363  6.8857  2.9365 9.5097  3.5950 -2.624026      4.641935  
1 1 1 2  33 33 o 6.9808  2.2357 0.2888  0.6601  0.0757  1.1175  0.4029  0.8180  6.9845  3.2596 6.9770  3.0609 0.7484913E-02  4.471447  
1 1 1 2  34 0  o 16.009  2.8990 2.8018  0.8425  2.8018  0.8425  2.8018  0.8425  16.009  2.8990 16.009  2.8990 0.000000       0.000000  
1 1 1 2  34 1  o 39.759  0.9275 15.826  0.7356  17.515  1.0665  14.294  1.0160  41.781  1.2763 37.737  1.3461 4.043663       1.855021  
1 1 1 2  34 2  f 31.190  1.0702 9.7442  0.6663  10.621  0.9706  8.9621  0.9165  32.516  1.4924 29.865  1.5344 2.651323       2.140498  
1 1 1 2  34 3  o 42.507  0.8935 18.116  0.7594  18.785  1.0888  17.482  1.0596  43.271  1.2581 41.742  1.2692 1.528744       1.787090  
1 1 1 2  34 4  o 24.717  1.2900 6.1502  0.6377  6.2256  0.9094  6.0773  0.8944  24.865  1.8286 24.568  1.8202 0.2971935      2.580085  
1 1 1 2  34 5  o 30.463  1.0941 9.3248  0.6654  8.5753  0.9303  10.110  0.9520  29.206  1.5926 31.721  1.5007 -2.514980      2.188226  
1 1 1 2  34 6  o 43.362  0.9415 18.937  0.8102  19.413  1.0885  18.345  1.2133  43.986  1.2374 42.737  1.4195 1.248829       1.883085  
1 1 1 2  34 7  o 17.654  2.0326 3.2493  0.6813  4.3104  0.9900  2.2945  0.9391  20.624  2.4002 14.685  3.2809 5.938672       4.065147  
1 1 1 2  34 8  o 49.705  1.0641 24.817  1.0353  24.699  1.3323  24.998  1.6449  49.584  1.3435 49.826  1.6507 -0.2417755     2.128290  
1 1 1 2  34 9  o 77.457  1.0034 59.957  1.5203  58.580  1.9456  62.115  2.4362  76.365  1.2739 78.550  1.5507 -2.184883      2.006846  
1 1 1 2  34 10 o 24.434  1.4015 5.9816  0.6813  5.4360  0.9096  6.6790  1.0284  23.180  1.9621 25.688  2.0017 -2.507820      2.802997  
1 1 1 2  34 11 o 54.658  0.8870 29.880  0.9572  30.945  1.4883  29.128  1.2501  55.464  1.3417 53.852  1.1606 1.612331       1.774043  
1 1 1 2  34 12 o 11.012  2.4990 1.2119  0.6196  1.5131  0.9608  0.9974  0.8108  11.964  3.6682 10.061  3.3946 1.902737       4.997907  
1 1 1 2  34 13 o 41.378  1.0034 17.180  0.8160  17.661  1.2866  16.856  1.0553  41.832  1.5378 40.924  1.2894 0.9083481      2.006854  
1 1 1 2  34 14 o 28.019  1.1912 7.9594  0.6657  7.7233  0.9695  8.1699  0.9156  27.611  1.7556 28.427  1.6105 -0.8162270     2.382370  
1 1 1 2  34 15 o 49.947  0.9506 25.257  0.9289  24.625  1.4651  25.682  1.2012  49.378  1.4835 50.516  1.1889 -1.138241      1.901143  
1 1 1 2  34 16 o 23.725  1.5883 5.8164  0.7472  5.2850  1.0957  6.2782  1.0215  22.658  2.4180 24.792  2.0601 -2.134867      3.176610  
1 1 1 2  34 17 o 72.060  0.9481 52.493  1.3649  52.512  1.9769  52.476  1.8869  72.054  1.3718 72.066  1.3091 -0.1189423E-01 1.896234  
1 1 1 2  34 18 o 20.603  1.7767 4.4397  0.7293  4.4694  1.0800  4.4148  0.9889  20.627  2.6180 20.579  2.4027 0.4820251E-01  3.553419  
1 1 1 2  34 19 o 39.735  0.9421 16.004  0.7485  16.500  1.0740  15.535  1.0436  40.335  1.3314 39.136  1.3334 1.199200       1.884278  
1 1 1 2  34 20 o 9.1569  2.3166 0.7585  0.5615  1.2450  0.8119  0.3124  0.7773  10.622  3.3917 7.6914  3.1564 2.930902       4.633180  
1 1 1 2  34 21 o 26.909  1.1742 7.4259  0.6318  7.6154  0.9023  7.2436  0.8849  27.247  1.6558 26.570  1.6653 0.6774178      2.348409  
1 1 1 2  34 22 f 19.538  1.5139 4.0087  0.5889  3.5994  0.8349  4.4139  0.8307  18.494  2.2573 20.583  2.0179 -2.089088      3.027764  
1 1 1 2  34 23 o 23.801  1.2994 5.9123  0.6171  5.4512  0.8713  6.3765  0.8741  22.831  1.9081 24.772  1.7644 -1.940592      2.598850  
1 1 1 2  34 24 o 8.5727  2.3006 0.6905  0.5593  0.3428  0.7773  1.0638  0.8054  7.5134  3.1269 9.6319  3.3753 -2.118489      4.601149  
1 1 1 2  34 25 o 8.9793  2.1761 0.6973  0.5567  -0.2162 0.7820  1.6354  0.7925  6.3350  2.8705 11.624  3.2715 -5.288630      4.352271  
1 1 1 2  34 26 o 6.1413  1.9870 -0.3467 0.5582  -0.7664 0.7898  0.0723  0.7891  5.4579  2.6060 6.8247  3.0001 -1.366783      3.973907  
1 1 1 2  34 27 o 8.8724  2.4295 0.8509  0.6115  0.7625  0.8148  0.9649  0.9253  8.5284  3.3199 9.2164  3.5480 -0.6879644     4.858998  
1 1 1 2  34 28 o 27.541  1.2314 8.1902  0.6576  8.4067  0.8427  7.8531  1.0516  28.257  1.4911 26.825  1.9602 1.432148       2.462872  
1 1 1 2  34 29 o 26.310  1.5477 7.7068  0.7981  7.5115  1.0286  8.0024  1.2652  26.167  1.9655 26.453  2.3914 -0.2855759     3.095449  
1 1 1 2  34 30 o 18.411  2.1659 4.2468  0.7717  3.7077  0.9919  5.0738  1.2285  16.971  3.0317 19.851  3.0942 -2.880583      4.331898  
1 1 1 2  34 31 o 7.2860  2.2661 0.3382  0.6541  -0.1030 0.9129  0.8034  0.9376  6.4456  2.9841 8.1264  3.4112 -1.680813      4.532206  
1 1 1 2  35 0  o 108.394 1.1987 117.786 2.5980  117.786 2.5980  117.786 2.5980  108.394 1.1987 108.394 1.1987 0.000000       0.000000  
1 1 1 2  35 1  o 35.408  1.0081 12.613  0.7138  12.581  0.9999  12.645  1.0193  35.365  1.4136 35.451  1.4377 -0.8572769E-01 2.016244  
1 1 1 2  35 2  o 50.298  0.9013 25.378  0.9002  25.059  1.1999  25.789  1.3614  49.950  1.2011 50.645  1.3441 -0.6951942     1.802551  
1 1 1 2  35 3  o 18.942  1.8173 3.6817  0.6830  3.1777  0.9702  4.1767  0.9616  17.622  2.7529 20.262  2.3730 -2.640461      3.634500  
1 1 1 2  35 4  o 8.2562  2.4702 0.0149  0.6986  -0.2734 0.9007  0.4501  1.1066  7.1328  3.1629 9.3797  3.7952 -2.246941      4.940408  
1 1 1 2  35 5  o 42.279  1.1535 18.087  0.9595  18.361  1.2548  17.702  1.4889  42.700  1.4693 41.858  1.7785 0.8418694      2.306978  
1 1 1 2  35 6  o 50.209  1.0696 25.316  1.0537  24.953  1.3596  25.862  1.6673  49.796  1.3652 50.622  1.6468 -0.8258591     2.139100  
1 1 1 2  35 7  o 34.416  1.0911 11.904  0.7439  12.240  1.1393  11.654  0.9823  34.820  1.6360 34.012  1.4440 0.8085403      2.182114  
1 1 1 2  35 8  f 7.8638  2.3359 0.1196  0.6149  0.3072  0.9559  -0.0128 0.8030  8.5252  3.4997 7.2024  3.0947 1.322807       4.671772  
1 1 1 2  35 9  o 21.984  1.5479 5.0181  0.6627  4.4392  1.0254  5.4334  0.8685  20.820  2.4626 23.148  1.8759 -2.328405      3.095748  
1 1 1 2  35 10 o 52.063  0.9056 27.267  0.9286  27.441  1.4467  27.146  1.2110  52.173  1.3864 51.953  1.1655 0.2197304      1.811218  
1 1 1 2  35 11 o 32.448  1.1825 10.635  0.7501  10.776  1.1975  10.544  0.9622  32.583  1.8376 32.312  1.4889 0.2708092      2.365069  
1 1 1 2  35 12 o 65.500  0.9452 43.282  1.2372  42.723  1.7794  43.806  1.7214  65.077  1.3671 65.922  1.3056 -0.8450699     1.890411  
1 1 1 2  35 13 o 54.587  0.9861 30.079  1.0734  30.384  1.5827  29.820  1.4607  54.823  1.4435 54.351  1.3438 0.4718170      1.972163  
1 1 1 2  35 14 o 24.049  1.5368 5.9088  0.7365  6.4913  1.0993  5.4344  0.9920  25.112  2.1887 22.986  2.1579 2.125931       3.073607  
1 1 1 2  35 15 o 30.825  1.2929 9.8090  0.7902  8.7743  1.1504  10.733  1.0874  29.216  1.9689 32.435  1.6762 -3.219166      2.585747  
1 1 1 2  35 16 o 31.451  1.1436 10.041  0.7154  9.6033  0.9549  10.602  1.0801  30.697  1.5553 32.205  1.6769 -1.507675      2.287135  
1 1 1 2  35 17 o 6.2184  1.9789 -0.5256 0.5462  0.1801  0.7935  -1.1611 0.7529  7.4378  3.1308 4.9990  2.4213 2.438774       3.957875  
1 1 1 2  35 18 o 6.4850  2.0420 -0.2168 0.5413  -0.4479 0.7635  0.0167  0.7674  6.0301  2.7666 6.9398  3.0042 -0.9097786     4.084066  
1 1 1 2  35 19 o 9.0854  2.1869 0.7198  0.5407  -0.0441 0.7692  1.4661  0.7602  6.8004  2.9759 11.370  3.2055 -4.569927      4.373870  
1 1 1 2  35 20 o 9.7947  2.3344 1.0331  0.5478  1.2783  0.7851  0.8005  0.7647  10.616  3.3281 8.9731  3.2744 1.643282       4.668827  
1 1 1 2  35 21 o 31.836  1.0621 10.433  0.6747  9.5324  0.9444  11.372  0.9641  30.401  1.5533 33.271  1.4489 -2.870111      2.124140  
1 1 1 2  35 22 o 18.581  1.6041 3.7347  0.5929  3.3037  0.8354  4.1721  0.8415  17.418  2.3981 19.744  2.1311 -2.326202      3.208199  
1 1 1 2  35 23 o 6.4905  2.0403 -0.1052 0.5387  -0.3390 0.7660  0.1236  0.7576  6.0592  2.7763 6.9218  2.9905 -0.8625603     4.080580  
1 1 1 2  35 24 o 6.7825  2.0997 0.0511  0.5494  -0.1987 0.7774  0.3005  0.7767  6.2727  2.8492 7.2922  3.0849 -1.019465      4.199312  
1 1 1 2  35 25 o 5.5971  1.8918 -0.8709 0.6046  -1.4779 0.9509  -0.4589 0.7834  5.3424  2.6194 5.8518  2.7303 -0.5093865     3.783621  
1 1 1 2  35 26 o 20.745  1.4800 4.7268  0.6133  4.9579  0.8662  4.4944  0.8686  21.306  2.0327 20.184  2.1516 1.122551       2.959994  
1 1 1 2  35 27 o 18.125  1.8936 3.9637  0.6498  3.2452  0.9555  4.5819  0.8864  16.050  3.0869 20.201  2.1940 -4.151093      3.787129  
1 1 1 2  35 28 o 11.986  2.1832 2.1228  0.6611  3.0281  0.8229  0.4756  1.1100  15.993  2.5728 7.9788  3.5280 8.013933       4.366471  
1 1 1 2  35 29 o 17.396  2.0560 3.5797  0.6363  3.2065  0.7495  4.5424  1.2039  16.633  2.2531 18.159  3.4397 -1.526722      4.111979  
1 1 1 2  35 30 o 7.7052  2.3023 0.6419  0.6095  0.3000  0.7985  1.1194  0.9436  6.7451  2.9861 8.6654  3.5052 -1.920317      4.604699  
1 1 1 2  36 0  o 81.477  1.6433 66.841  2.6754  66.841  2.6754  66.841  2.6754  81.477  1.6433 81.477  1.6433 -0.000000      0.000000  
1 1 1 2  36 1  o 49.366  1.4796 24.484  1.3865  23.782  1.6999  25.879  2.3965  48.455  1.7541 50.276  2.3834 -1.820854      2.959274  
1 1 1 2  36 2  o 36.221  1.7866 14.337  1.1968  16.543  1.5158  10.686  1.9500  40.373  1.8772 32.069  3.0404 8.304401       3.573210  
1 1 1 2  36 3  o 45.117  1.2529 20.630  1.1305  20.505  1.6019  20.754  1.5958  44.978  1.7807 45.256  1.7631 -0.2780075     2.505865  
1 1 1 2  36 4  o 9.7364  2.6672 0.5447  0.7366  1.2513  1.2129  0.1319  0.9271  11.475  4.1299 7.9984  3.3763 3.476182       5.334371  
1 1 1 2  36 5  o 34.545  1.6284 0.0000  0.0000  ?       ?       12.074  1.1251  ?       ?      34.545  1.6284 ?              ?         
1 1 1 2  36 6  o 48.425  1.1109 24.008  1.0507  22.202  1.6386  25.270  1.3692  46.793  1.7509 50.056  1.3677 -3.263096      2.221771  
1 1 1 2  36 7  o 25.565  1.4803 6.7188  0.7505  6.1778  1.1052  7.1818  1.0225  24.563  2.2498 26.567  1.9243 -2.004505      2.960502  
1 1 1 2  36 8  o 25.085  1.6800 6.2610  0.8258  4.8214  1.0724  8.3589  1.2946  21.626  2.4794 28.545  2.2677 -6.918978      3.360014  
1 1 1 2  36 9  o 33.442  1.2129 11.395  0.8084  10.907  1.1770  11.832  1.1122  32.735  1.7978 34.148  1.6286 -1.413113      2.425730  
1 1 1 2  36 10 o 32.657  1.2547 10.774  0.8157  12.029  1.2253  9.7745  1.0932  34.346  1.7838 30.968  1.7650 3.378780       2.509428  
1 1 1 2  36 11 o 30.511  1.3279 9.6144  0.8030  8.7482  1.1810  10.359  1.0950  29.163  2.0248 31.859  1.7185 -2.695797      2.655741  
1 1 1 2  36 12 o 17.558  2.0851 3.2920  0.7055  4.1891  1.0546  2.5654  0.9492  19.940  2.6445 15.176  3.2243 4.764125       4.170112  
1 1 1 2  36 13 o 35.325  1.0667 12.570  0.7493  11.438  0.9965  14.042  1.1365  33.524  1.4863 37.126  1.5306 -3.602379      2.133456  
1 1 1 2  36 14 o 16.323  1.7785 2.8112  0.5791  2.7125  0.8394  2.9008  0.7999  16.014  2.6209 16.632  2.4047 -0.6182919     3.556926  
1 1 1 2  36 15 o 7.0534  2.1172 0.0605  0.5347  -0.3095 0.7700  0.4050  0.7430  6.3000  2.8518 7.8067  3.1300 -1.506701      4.234315  
1 1 1 2  36 16 o 7.6662  2.2523 0.2524  0.5782  0.5111  0.7802  -0.0629 0.8613  8.1950  3.2337 7.1375  3.1360 1.057524       4.504566  
1 1 1 2  36 17 o 10.341  2.2140 1.1430  0.5317  1.7656  0.7700  0.5753  0.7351  12.461  3.0987 8.2215  3.1630 4.239357       4.427942  
1 1 1 2  36 18 o 8.6910  2.2946 0.7128  0.5416  0.9305  0.7775  0.5075  0.7549  9.3592  3.3126 8.0227  3.1761 1.336461       4.589243  
1 1 1 2  36 19 o 19.937  1.4814 4.2189  0.5904  4.3774  0.8489  4.0703  0.8218  20.302  2.0907 19.572  2.0994 0.7299461      2.962858  
1 1 1 2  36 20 o 25.381  1.2313 6.7457  0.6249  6.8950  0.8968  6.6049  0.8711  25.649  1.7482 25.112  1.7345 0.5364456      2.462623  
1 1 1 2  36 21 o 13.246  2.1498 2.0736  0.5591  2.3723  0.8004  1.7889  0.7814  14.288  2.9019 12.203  3.1727 2.085815       4.299645  
1 1 1 2  36 22 o 7.0402  2.1321 0.1957  0.5409  0.4115  0.7709  -0.0135 0.7590  7.5357  3.1237 6.5448  2.9027 0.9909410      4.264160  
1 1 1 2  36 23 o 21.080  1.4308 4.7957  0.6027  5.0269  0.8545  4.5668  0.8501  21.621  1.9761 20.538  2.0696 1.082891       2.861516  
1 1 1 2  36 24 o 7.6720  2.2143 0.4390  0.5598  0.8938  0.8004  0.0034  0.7832  8.7731  3.3218 6.5710  2.9288 2.202162       4.428516  
1 1 1 2  36 25 o 29.269  1.1482 9.1290  0.6714  8.6089  0.9286  9.6987  0.9719  28.383  1.6359 30.155  1.6115 -1.771605      2.296333  
1 1 1 2  36 26 o 10.179  2.5303 1.4399  0.6416  1.2613  0.8951  1.6286  0.9201  9.6348  3.5399 10.724  3.6163 -1.088961      5.060519  
1 1 1 2  36 27 o 13.662  2.4024 2.6148  0.6613  3.0709  0.9398  2.1675  0.9307  15.166  3.1982 12.158  3.5858 3.007332       4.804841  
1 1 1 2  36 28 o 14.949  2.0917 3.0913  0.5739  3.4685  0.7126  2.3952  0.9680  17.408  2.0468 12.490  3.6484 4.917691       4.183350  
1 1 1 2  37 0  o 34.909  1.6323 12.366  1.1343  12.366  1.1343  12.366  1.1343  34.909  1.6323 34.909  1.6323 -0.000000      0.000000  
1 1 1 2  37 1  f 7.4374  2.2781 -0.0495 0.6371  -0.7309 1.0752  0.3191  0.7908  7.0246  3.2469 7.8502  3.1963 -0.8256264     4.556147  
1 1 1 2  37 2  o 11.118  2.5757 1.3261  0.6462  1.1523  1.1177  1.4134  0.7920  10.881  3.9598 11.356  3.2948 -0.4748020     5.151309  
1 1 1 2  37 3  o 26.858  1.2897 7.3917  0.6846  7.2180  1.0442  7.5226  0.9066  26.534  1.9678 27.182  1.6676 -0.6485329     2.579357  
1 1 1 2  37 4  f 20.019  1.5279 4.1367  0.6105  4.0989  0.8892  4.1704  0.8398  19.912  2.2329 20.127  2.0863 -0.2148514     3.055864  
1 1 1 2  37 5  o 14.732  2.0399 2.3637  0.5795  2.4225  0.8296  2.3076  0.8098  14.915  2.8840 14.549  2.8856 0.3658361      4.079709  
1 1 1 2  37 6  o 7.9574  2.1578 0.1338  0.5596  1.1259  0.8188  -0.7357 0.7666  10.288  3.4115 5.6270  2.6432 4.660709       4.315652  
1 1 1 2  37 7  o 29.439  1.0972 8.8335  0.6455  8.6848  0.9271  8.9734  0.8992  29.186  1.5883 29.693  1.5142 -0.5069103     2.194410  
1 1 1 2  37 8  o 14.218  2.0293 2.2127  0.5655  1.8319  0.8116  2.5721  0.7883  12.788  3.1822 15.647  2.5191 -2.858724      4.058606  
1 1 1 2  37 9  o 7.2100  2.1659 0.1169  0.5454  0.0620  0.7871  0.1676  0.7564  7.1479  3.0673 7.2721  3.0587 -0.1242204     4.331795  
1 1 1 2  37 10 o 18.724  1.5742 3.6514  0.5892  3.7094  0.8478  3.5972  0.8195  18.860  2.2477 18.587  2.2046 0.2730980      3.148375  
1 1 1 2  37 11 f 48.135  0.8644 23.458  0.8316  24.032  1.2027  22.933  1.1511  48.692  1.2350 47.579  1.2097 1.113930       1.728744  
1 1 1 2  37 12 o 25.522  1.2452 6.6714  0.6339  7.3602  0.9303  6.0744  0.8662  26.756  1.7386 24.289  1.7830 2.466249       2.490336  
1 1 1 2  37 13 o 23.364  1.3013 5.6307  0.6066  6.1861  0.8742  5.1147  0.8425  24.496  1.7843 22.232  1.8948 2.264585       2.602646  
1 1 1 2  37 14 o 42.991  0.8793 18.782  0.7558  18.685  1.0813  18.874  1.0568  42.874  1.2610 43.108  1.2257 -0.2346687     1.758566  
1 1 1 2  37 15 o 6.9820  2.0874 -0.0172 0.5332  0.6000  0.7752  -0.5714 0.7345  8.3343  3.2395 5.6297  2.6332 2.704593       4.174711  
1 1 1 2  37 16 f 7.2413  2.1547 0.2404  0.5313  0.3166  0.7619  0.1683  0.7413  7.4569  3.0991 7.0256  2.9945 0.4312515      4.309474  
1 1 1 2  37 17 o 11.697  2.2542 1.6232  0.5536  2.1005  0.8057  1.1963  0.7619  13.330  3.0815 10.065  3.2908 3.265599       4.508351  
1 1 1 2  37 18 o 30.672  1.0627 9.7417  0.6518  9.7514  0.9288  9.7323  0.9149  30.679  1.5137 30.665  1.4918 0.1465416E-01  2.125312  
1 1 1 2  37 19 f 25.037  1.2439 6.5955  0.6225  6.8950  0.8947  6.3143  0.8668  25.595  1.7477 24.478  1.7705 1.117567       2.487801  
1 1 1 2  37 20 o 10.036  2.3330 1.2439  0.5416  1.2454  0.7652  1.2425  0.7665  10.041  3.2979 10.030  3.3007 0.1093864E-01  4.665940  
1 1 1 2  37 21 o 21.195  1.4220 4.8517  0.6021  4.9568  0.8382  4.7396  0.8654  21.478  1.9514 20.912  2.0691 0.5657845      2.844098  
1 1 1 2  37 22 o 21.801  1.3892 5.1710  0.6053  4.9369  0.8506  5.4112  0.8616  21.269  1.9996 22.332  1.9291 -1.063030      2.778439  
1 1 1 2  37 23 o 18.003  1.6491 3.6953  0.5930  3.5457  0.8453  3.8401  0.8320  17.574  2.4050 18.432  2.2569 -0.8575706     3.298131  
1 1 1 2  37 24 o 19.123  1.6794 4.1250  0.6350  5.0710  0.9683  3.4110  0.8412  21.094  2.2951 17.152  2.4522 3.942024       3.358722  
1 1 1 2  37 25 o 8.1505  2.3723 0.7589  0.6299  1.0708  0.9073  0.4686  0.8753  8.8653  3.4906 7.4357  3.2135 1.429548       4.744589  
1 1 1 2  37 26 o 6.0606  2.0001 -0.2649 0.5930  -0.5216 0.7913  0.0639  0.8955  5.4816  2.6152 6.6397  3.0270 -1.158079      4.000284  
1 1 1 2  38 0  o 42.958  1.2650 18.627  1.0847  18.627  1.0847  18.627  1.0847  42.958  1.2650 42.958  1.2650 -0.000000      0.000000  
1 1 1 2  38 1  o 8.7264  2.2686 0.5685  0.5854  1.2409  0.7885  -0.2573 0.8739  10.599  3.3379 6.8537  3.0731 3.745426       4.537129  
1 1 1 2  38 2  o 8.3984  2.3592 0.5113  0.5911  0.5677  0.7856  0.4377  0.8975  8.4055  3.2623 8.3913  3.4089 0.1420498E-01  4.718411  
1 1 1 2  38 3  o 28.425  1.2261 8.2257  0.6935  7.6612  0.9256  8.9483  1.0472  27.339  1.6928 29.511  1.7743 -2.171816      2.452261  
1 1 1 2  38 4  o 15.038  2.1612 2.5251  0.6244  2.5748  0.8393  2.4634  0.9345  15.304  2.8485 14.773  3.2509 0.5308504      4.322313  
1 1 1 2  38 5  o 52.621  0.9035 28.209  0.9395  27.336  1.4314  28.869  1.2453  51.839  1.3807 53.403  1.1659 -1.563900      1.807098  
1 1 1 2  38 6  o 13.619  2.2139 2.1403  0.6028  1.5848  0.9349  2.5355  0.7886  11.771  3.6202 15.466  2.5495 -3.694988      4.427832  
1 1 1 2  38 7  o 29.600  1.1870 8.9264  0.6907  9.3596  1.0917  8.6373  0.8919  30.131  1.8117 29.069  1.5341 1.062231       2.373926  
1 1 1 2  38 8  o 35.574  1.0699 13.003  0.7496  12.517  1.1529  13.358  0.9866  34.923  1.6506 36.226  1.3618 -1.303326      2.139804  
1 1 1 2  38 9  o 7.3605  2.1605 0.1411  0.5439  0.6183  0.7909  -0.2872 0.7493  8.5007  3.2786 6.2203  2.8146 2.280369       4.321007  
1 1 1 2  38 10 f 7.9985  2.1377 0.3288  0.5265  1.1236  0.7699  -0.3695 0.7216  10.064  3.3079 5.9330  2.7086 4.130973       4.275354  
1 1 1 2  38 11 o 7.1192  2.1275 0.1003  0.5404  -0.3194 0.7725  0.5026  0.7562  6.2243  2.8306 8.0141  3.1769 -1.789840      4.255031  
1 1 1 2  38 12 o 12.703  2.2143 1.8850  0.5591  1.8913  0.8117  1.8793  0.7713  12.689  3.1974 12.717  3.0641 -0.2739525E-01 4.428556  
1 1 1 2  38 13 o 10.213  2.1561 1.1097  0.5465  2.0392  0.7870  0.2438  0.7595  13.190  3.0429 7.2364  3.0554 5.953903       4.312193  
1 1 1 2  38 14 o 21.033  1.4090 4.7012  0.5922  4.6614  0.8527  4.7383  0.8230  20.918  2.0382 21.147  1.9460 -0.2291527     2.817993  
1 1 1 2  38 15 o 19.528  1.4720 4.0743  0.5723  4.5638  0.8194  3.6080  0.7997  20.736  1.9757 18.321  2.1825 2.415195       2.943947  
1 1 1 2  38 16 o 16.177  1.7426 2.8882  0.5635  2.8406  0.8052  2.9340  0.7889  16.016  2.5136 16.339  2.4143 -0.3226185     3.485274  
1 1 1 2  38 17 o 23.605  1.2802 5.9203  0.6042  6.1100  0.8637  5.7384  0.8456  23.983  1.8007 23.227  1.8202 0.7556438      2.560396  
1 1 1 2  38 18 o 14.314  2.0070 2.4179  0.5611  2.9809  0.7966  1.8637  0.7904  16.356  2.4353 12.273  3.1909 4.083003       4.014090  
1 1 1 2  38 19 o 7.1081  2.1332 0.2913  0.5282  0.3382  0.7506  0.2452  0.7436  7.2285  3.0440 6.9877  2.9894 0.2407527      4.266399  
1 1 1 2  38 20 o 16.833  1.7019 3.2395  0.5723  3.0514  0.8031  3.4337  0.8157  16.284  2.4658 17.382  2.3464 -1.097902      3.403738  
1 1 1 2  38 21 o 19.640  1.5242 4.3091  0.5987  4.2859  0.8478  4.3322  0.8455  19.578  2.1653 19.702  2.1456 -0.1241932     3.048311  
1 1 1 2  38 22 f 10.645  2.3584 1.5472  0.5668  1.2615  0.7920  1.8473  0.8115  9.6385  3.3500 11.652  3.3205 -2.013539      4.716804  
1 1 1 2  38 23 o 21.177  1.8356 5.2506  0.7651  4.3199  0.9886  6.6407  1.2082  18.878  2.6183 23.476  2.5733 -4.598106      3.671168  
1 1 1 2  38 24 o 6.5672  2.1234 0.0018  0.6362  -0.3055 0.9107  0.2947  0.8893  6.1270  2.8789 7.0075  3.1221 -0.8804855     4.246871  
1 1 1 2  39 0  f 19.023  2.3085 3.8760  0.8568  3.8760  0.8568  3.8760  0.8568  19.023  2.3085 19.023  2.3085 0.000000       0.000000  
1 1 1 2  39 1  f 37.869  0.9671 14.631  0.7323  14.743  1.0477  14.523  1.0239  38.005  1.3784 37.733  1.3568 0.2721596      1.934145  
1 1 1 2  39 2  o 13.056  2.1201 1.9277  0.5722  1.1629  0.8033  2.7155  0.8153  10.200  3.3789 15.913  2.5618 -5.712563      4.240293  
1 1 1 2  39 3  o 20.068  1.4925 4.2620  0.5908  3.4911  0.8360  5.0312  0.8351  18.149  2.3031 21.987  1.8991 -3.838152      2.985056  
1 1 1 2  39 4  o 6.4702  2.0239 -0.3542 0.5513  0.3704  0.7954  -1.0238 0.7647  7.7799  3.1929 5.1605  2.4879 2.619445       4.047725  
1 1 1 2  39 5  o 23.916  1.3064 5.9634  0.6238  5.5594  0.8802  6.3712  0.8842  23.069  1.9076 24.762  1.7853 -1.692659      2.612764  
1 1 1 2  39 6  o 20.373  1.5676 4.3908  0.6369  4.0681  0.8621  4.7784  0.9449  19.561  2.2037 21.184  2.2301 -1.623705      3.135222  
1 1 1 2  39 7  o 14.644  2.1424 2.5040  0.6128  2.8642  0.8266  2.0643  0.9133  16.206  2.5502 13.082  3.4434 3.123425       4.284899  
1 1 1 2  39 8  o 14.685  2.1709 2.4949  0.6142  2.2589  0.8195  2.7974  0.9277  13.903  3.0313 15.467  3.1084 -1.563812      4.341747  
1 1 1 2  39 9  o 25.775  1.2334 6.9577  0.6357  6.9228  0.9040  6.9918  0.8942  25.701  1.7588 25.848  1.7296 -0.1472301     2.466764  
1 1 1 2  39 10 o 14.810  2.1145 2.5603  0.6077  2.3761  0.9292  2.6980  0.8034  13.988  3.3589 15.632  2.5695 -1.644964      4.229066  
1 1 1 2  39 11 o 11.097  2.2789 1.3347  0.5800  2.3873  0.9002  0.5878  0.7583  14.101  3.2556 8.0935  3.1898 6.007696       4.557786  
1 1 1 2  39 12 o 11.065  2.3116 1.3507  0.5891  2.3643  0.9120  0.6250  0.7717  13.934  3.3159 8.1948  3.2216 5.739660       4.623215  
1 1 1 2  39 13 o 19.764  1.4935 4.2337  0.5892  4.0708  0.8469  4.3865  0.8203  19.339  2.1897 20.189  2.0315 -0.8503437     2.986919  
1 1 1 2  39 14 o 10.496  2.3234 1.3688  0.5455  1.5585  0.7779  1.1852  0.7652  11.164  3.2736 9.8293  3.2979 1.334361       4.646803  
1 1 1 2  39 15 o 7.3957  2.0845 0.1927  0.5299  1.0450  0.7634  -0.5994 0.7360  9.3478  3.2852 5.4437  2.5666 3.904060       4.168957  
1 1 1 2  39 16 o 14.690  1.9611 2.5503  0.5550  2.6112  0.7951  2.4923  0.7751  14.861  2.7782 14.519  2.7685 0.3416452      3.922108  
1 1 1 2  39 17 o 9.7873  2.1212 1.1203  0.5403  0.1788  0.7672  2.0471  0.7612  6.8081  2.9756 12.767  3.0238 -5.958488      4.242412  
1 1 1 2  39 18 o 17.545  1.6312 3.4972  0.5719  3.6504  0.8089  3.3440  0.8086  17.981  2.2492 17.108  2.3632 0.8723831      3.262496  
1 1 1 2  39 19 o 9.5528  2.3557 1.2032  0.5544  1.2608  0.7818  1.1450  0.7862  9.7461  3.3335 9.3596  3.3293 0.3865728      4.711310  
1 1 1 2  39 20 o 16.406  2.0733 3.5733  0.6280  2.4881  0.9643  4.3725  0.8276  13.167  3.5717 19.645  2.1065 -6.477083      4.146579  
1 1 1 2  39 21 o 23.122  1.5228 6.1135  0.7033  6.5341  1.0223  5.7355  0.9690  23.895  2.1391 22.349  2.1679 1.545954       3.045635  
1 1 1 2  39 22 f 7.3700  2.2813 0.5005  0.6383  0.5619  0.9353  0.4469  0.8732  7.5256  3.2875 7.2144  3.1638 0.3112345      4.562551  
1 1 1 2  40 0  o 8.9105  4.1029 1.2848  0.7971  1.2848  0.7971  1.2848  0.7971  8.9105  4.1029 8.9105  4.1029 0.000000       0.000000  
1 1 1 2  40 1  o 14.685  2.0073 2.4878  0.5740  2.0179  0.8197  2.9398  0.8040  12.983  3.1780 16.388  2.4529 -3.404761      4.014549  
1 1 1 2  40 2  o 14.161  2.2063 2.3282  0.6046  2.8076  0.9310  1.9784  0.7951  15.428  3.1262 12.894  3.1140 2.534166       4.412532  
1 1 1 2  40 3  o 12.298  1.9847 1.6960  0.5673  3.1593  0.8229  0.3704  0.7832  17.009  2.4190 7.5873  3.1471 9.421906       3.969403  
1 1 1 2  40 4  o 21.928  1.3546 5.0859  0.5940  5.1389  0.8495  5.0351  0.8308  22.032  1.9279 21.824  1.9035 0.2083015      2.709272  
1 1 1 2  40 5  o 13.871  2.0656 2.2351  0.5676  2.8636  0.8128  1.6369  0.7929  16.123  2.5205 11.618  3.2732 4.505521       4.131146  
1 1 1 2  40 6  o 17.097  1.6694 3.1894  0.5705  3.3475  0.8192  3.0406  0.7949  17.522  2.3377 16.672  2.3840 0.8499165      3.338898  
1 1 1 2  40 7  o 7.4680  2.1473 0.3053  0.5322  0.8379  0.7631  -0.1993 0.7427  8.7733  3.2609 6.1626  2.7946 2.610677       4.294519  
1 1 1 2  40 8  o 23.903  1.3019 6.0828  0.6168  5.1154  0.8600  7.1076  0.8850  21.841  1.9687 25.966  1.7043 -4.124565      2.603886  
1 1 1 2  40 9  o 11.874  2.2265 1.7365  0.5566  2.3085  0.7995  1.1984  0.7754  13.873  2.9679 9.8746  3.3198 3.998072       4.453076  
1 1 1 2  40 10 o 17.288  1.8050 3.3341  0.6192  3.1280  0.8176  3.6112  0.9483  16.750  2.4406 17.826  2.6599 -1.075739      3.609947  
1 1 1 2  40 11 o 8.8102  2.3709 0.8131  0.5807  0.5473  0.7703  1.1631  0.8840  7.8605  3.1722 9.7598  3.5244 -1.899308      4.741764  
1 1 1 2  40 12 o 7.2089  2.1404 0.0447  0.5651  -0.6538 0.7561  0.9287  0.8507  5.4304  2.5772 8.9874  3.4181 -3.557035      4.280820  
1 1 1 2  40 13 o 17.668  1.7504 3.5826  0.6125  3.8664  0.8395  3.2594  0.8958  18.607  2.2558 16.730  2.6772 1.876614       3.500840  
1 1 1 2  40 14 o 12.275  2.1961 1.9773  0.5668  1.2814  0.8099  2.6454  0.7935  9.8101  3.3897 14.740  2.7931 -4.929897      4.392217  
1 1 1 2  40 15 o 21.051  1.5121 4.8683  0.6315  5.5874  0.9709  4.3409  0.8314  22.343  2.1726 19.759  2.1038 2.583641       3.024286  
1 1 1 2  40 16 o 8.6536  2.2861 0.8916  0.5729  0.3093  0.8687  1.3396  0.7620  7.2794  3.1742 10.028  3.2910 -2.748497      4.572282  
1 1 1 2  40 17 o 15.927  2.0541 3.3367  0.6131  2.2357  0.9129  4.2415  0.8275  12.536  3.5056 19.318  2.1419 -6.782537      4.108176  
1 1 1 2  40 18 o 9.3727  2.2882 1.1985  0.5954  0.3485  0.9084  1.8386  0.7883  7.2490  3.2002 11.496  3.2715 -4.247426      4.576496  
1 1 1 2  40 19 o 17.460  1.9364 3.8031  0.6746  4.1081  0.9958  3.5443  0.9171  18.086  2.7530 16.835  2.7239 1.250723       3.872864  
1 1 1 2  41 0  o 4.0437  2.8136 -0.4770 0.7739  -0.4770 0.7739  -0.4770 0.7739  4.0437  2.8136 4.0437  2.8136 0.000000       0.000000  
1 1 1 2  41 1  o 16.493  1.7589 3.0453  0.5790  3.2790  0.8240  2.8174  0.8136  17.181  2.3981 15.806  2.5738 1.374655       3.517877  
1 1 1 2  41 2  o 8.2946  2.2280 0.6414  0.5440  0.1242  0.7695  1.1580  0.7690  6.8525  2.9877 9.7368  3.3061 -2.884363      4.456092  
1 1 1 2  41 3  o 14.574  1.9721 2.4682  0.5616  2.8986  0.8134  2.0761  0.7763  16.054  2.5332 13.095  3.0231 2.959845       3.944118  
1 1 1 2  41 4  o 9.2700  2.3276 1.0208  0.5453  0.8693  0.7793  1.1662  0.7633  8.7910  3.2897 9.7490  3.2938 -0.9579754     4.655268  
1 1 1 2  41 5  o 9.8459  2.2231 1.1113  0.5523  0.3730  0.7734  1.8798  0.7891  7.4025  3.1022 12.289  3.1849 -4.886655      4.446102  
1 1 1 2  41 6  o 6.9487  2.1110 0.1738  0.5380  0.4881  0.7666  -0.1313 0.7553  7.6463  3.1357 6.2512  2.8273 1.395066       4.222099  
1 1 1 2  41 7  o 23.446  1.2964 5.9113  0.6068  5.6250  0.8670  6.1861  0.8496  22.830  1.8989 24.061  1.7655 -1.231747      2.592844  
1 1 1 2  41 8  o 22.715  1.3363 5.5893  0.6067  5.8789  0.8710  5.3164  0.8456  23.306  1.8685 22.124  1.9110 1.181562       2.672688  
1 1 1 2  41 9  o 9.6569  2.3301 1.2192  0.5399  1.2603  0.7782  1.1811  0.7497  9.7814  3.3258 9.5325  3.2643 0.2488680      4.660110  
1 1 1 2  41 10 o 8.6466  2.2228 0.8501  0.5395  0.2649  0.7684  1.4192  0.7577  6.9508  3.0075 10.342  3.2740 -3.391578      4.445651  
1 1 1 2  41 11 o 17.770  1.6039 3.5676  0.5694  3.4089  0.8062  3.7256  0.8044  17.322  2.3271 18.218  2.2077 -0.8961468     3.207705  
1 1 1 2  41 12 o 19.597  1.5004 4.2946  0.5871  4.0663  0.8345  4.5183  0.8261  19.009  2.1950 20.186  2.0462 -1.176449      3.000869  
1 1 1 2  41 13 o 12.641  2.2263 2.1157  0.5613  2.1544  0.8014  2.0785  0.7865  12.751  3.1555 12.530  3.1415 0.2212954      4.452644  
1 1 1 2  41 14 o 13.548  2.0595 2.3857  0.5590  3.1425  0.7927  1.6373  0.7883  16.310  2.4302 10.787  3.3256 5.522388       4.118947  
1 1 1 2  41 15 o 11.322  2.0993 1.7824  0.5910  2.9268  0.8053  0.4470  0.8700  15.298  2.7305 7.3458  3.1895 7.952237       4.198648  
1 1 1 2  41 16 o 7.1634  2.2341 0.3915  0.6251  0.3733  0.9050  0.4082  0.8644  7.1654  3.1748 7.1614  3.1441 0.4089355E-02  4.468142  
1 1 1 2  42 0  o 21.485  2.0395 4.9746  0.8618  4.9746  0.8618  4.9746  0.8618  21.485  2.0395 21.485  2.0395 0.000000       0.000000  
1 1 1 2  42 1  o 6.8531  2.0752 0.1089  0.5418  0.7293  0.7737  -0.4881 0.7590  8.1276  3.2161 5.5787  2.6233 2.548956       4.150337  
1 1 1 2  42 2  o 17.997  1.6119 3.6723  0.5688  2.8840  0.7929  4.5085  0.8165  15.774  2.5132 20.221  2.0191 -4.446538      3.223767  
1 1 1 2  42 3  o 21.735  1.3560 5.1634  0.5887  4.8872  0.8329  5.4392  0.8321  21.099  1.9738 22.371  1.8599 -1.271721      2.712023  
1 1 1 2  42 4  o 6.4072  2.0129 0.0314  0.5219  -0.1604 0.7406  0.2207  0.7355  6.0383  2.7529 6.7761  2.9374 -0.7378345     4.025717  
1 1 1 2  42 5  o 7.9905  2.1787 0.6081  0.5279  1.1925  0.7648  0.0766  0.7294  9.5418  3.2945 6.4392  2.8520 3.102554       4.357453  
1 1 1 2  42 6  o 7.0970  2.1326 0.3613  0.5301  0.2519  0.7566  0.4668  0.7428  6.8615  2.9768 7.3325  3.0545 -0.4709702     4.265165  
1 1 1 2  42 7  o 8.3693  2.2480 0.8205  0.5398  0.4303  0.7569  1.2244  0.7701  7.2192  3.0492 9.5194  3.3039 -2.300152      4.495951  
1 1 1 2  42 8  o 7.5787  2.1791 0.5709  0.5323  0.9063  0.7546  0.2388  0.7510  8.4343  3.2160 6.7231  2.9412 1.711226       4.358147  
1 1 1 2  42 9  o 5.3387  1.8110 -0.7001 0.5623  -1.2447 0.8830  -0.3286 0.7293  5.0859  2.5035 5.5915  2.6177 -0.5056143     3.622082  
1 1 1 2  42 10 o 11.173  2.1972 1.7154  0.5528  0.9875  0.7847  2.4325  0.7789  8.6148  3.2811 13.732  2.9232 -5.117225      4.394393  
1 1 1 2  42 11 o 8.2523  2.2705 0.8675  0.5447  1.0924  0.7741  0.6470  0.7666  8.8853  3.2879 7.6192  3.1320 1.266094       4.540947  
1 1 1 2  42 12 o 8.9636  2.3128 1.1289  0.5472  1.4307  0.7909  0.8519  0.7577  9.8514  3.3529 8.0757  3.1867 1.775746       4.625675  
1 1 1 2  43 0  o 4.3638  2.9814 -0.1549 0.7720  -0.1549 0.7720  -0.1549 0.7720  4.3638  2.9814 4.3638  2.9814 -0.000000      0.000000  
1 1 1 2  43 1  o 6.1540  1.9818 -0.2017 0.5755  0.4100  0.7633  -1.0074 0.8761  7.0501  3.0228 5.2578  2.5636 1.792351       3.963566  
1 1 1 2  43 2  o 7.5131  2.2026 0.6036  0.5425  0.5674  0.7668  0.6398  0.7678  7.4216  3.0983 7.6047  3.1316 -0.1831098     4.405254  
1 1 1 2  43 3  f 6.2280  1.9801 -0.0520 0.5341  0.4578  0.7623  -0.5436 0.7486  7.1369  3.0391 5.3191  2.5391 1.817767       3.960220  
1 1 1 2  43 4  o 19.699  1.5450 4.5120  0.6049  4.0626  0.8633  4.9456  0.8478  18.551  2.3268 20.848  2.0334 -2.297110      3.090084  
1 1 1 2  43 5  o 6.2130  1.9904 0.0326  0.5356  0.1110  0.7653  -0.0427 0.7500  6.3716  2.8657 6.0544  2.7629 0.3171482      3.980706  
1 1 1 2  43 6  o 6.9702  2.0981 0.3303  0.5415  0.9013  0.7741  -0.2170 0.7579  8.1790  3.2230 5.7614  2.6871 2.417663       4.196187  
1 1 1 2  43 7  o 7.8135  2.2487 0.7735  0.5555  0.9863  0.7984  0.5739  0.7733  8.3485  3.2785 7.2786  3.0786 1.069890       4.497351  
1 1 1 3  0  1  o 95.823  0.7842 91.840  1.5026  91.840  1.5026  91.840  1.5026  95.823  0.7842 95.823  0.7842 0.000000       0.000000  
1 1 1 3  0  2  f 190.839 1.5101 364.275 5.7630  364.275 5.7630  364.275 5.7630  190.839 1.5101 190.839 1.5101 -0.000000      0.000000  
1 1 1 3  0  3  f 450.906 3.5329 2033.92 31.856  2033.92 31.856  2033.92 31.856  450.906 3.5329 450.906 3.5329 0.000000       0.000000  
1 1 1 3  0  4  o 28.644  0.4132 8.2099  0.2366  8.2099  0.2366  8.2099  0.2366  28.644  0.4132 28.644  0.4132 0.000000       0.000000  
1 1 1 3  0  5  o 143.753 1.1552 206.692 3.3208  206.692 3.3208  206.692 3.3208  143.753 1.1552 143.753 1.1552 -0.000000      0.000000  
1 1 1 3  0  6  o 310.080 2.4400 961.757 15.130  961.757 15.130  961.757 15.130  310.080 2.4400 310.080 2.4400 -0.000000      0.000000  
1 1 1 3  0  7  o 201.082 1.5983 404.435 6.4268  404.435 6.4268  404.435 6.4268  201.082 1.5983 201.082 1.5983 0.000000       0.000000  
1 1 1 3  0  8  o 143.482 1.3467 205.932 3.8639  205.932 3.8639  205.932 3.8639  143.482 1.3467 143.482 1.3467 -0.000000      0.000000  
1 1 1 3  0  9  o 411.829 3.2335 1696.81 26.630  1696.81 26.630  1696.81 26.630  411.829 3.2335 411.829 3.2335 0.000000       0.000000  
1 1 1 3  0  10 o 394.810 3.1018 1559.56 24.489  1559.56 24.489  1559.56 24.489  394.810 3.1018 394.810 3.1018 -0.000000      0.000000  
1 1 1 3  0  11 o 436.380 3.4277 1905.61 29.911  1905.61 29.911  1905.61 29.911  436.380 3.4277 436.380 3.4277 0.000000       0.000000  
1 1 1 3  0  12 o 136.956 1.1342 187.620 3.1064  187.620 3.1064  187.620 3.1064  136.956 1.1342 136.956 1.1342 0.000000       0.000000  
1 1 1 3  0  13 o 43.417  0.6195 18.862  0.5377  18.862  0.5377  18.862  0.5377  43.417  0.6195 43.417  0.6195 0.000000       0.000000  
1 1 1 3  0  14 o 133.624 1.1233 178.599 3.0016  178.599 3.0016  178.599 3.0016  133.624 1.1233 133.624 1.1233 -0.000000      0.000000  
1 1 1 3  0  15 f 159.295 1.3152 253.809 4.1896  253.809 4.1896  253.809 4.1896  159.295 1.3152 159.295 1.3152 -0.000000      0.000000  
1 1 1 3  0  16 o 585.453 4.5928 3429.48 53.770  3429.48 53.770  3429.48 53.770  585.453 4.5928 585.453 4.5928 0.000000       0.000000  
1 1 1 3  0  17 o 266.278 3.0072 709.435 16.010  709.435 16.010  709.435 16.010  266.278 3.0072 266.278 3.0072 -0.000000      0.000000  
1 1 1 3  0  18 o 245.072 1.9689 600.765 9.6492  600.765 9.6492  600.765 9.6492  245.072 1.9689 245.072 1.9689 -0.000000      0.000000  
1 1 1 3  0  19 o 265.469 3.0074 705.154 15.963  705.154 15.963  705.154 15.963  265.469 3.0074 265.469 3.0074 -0.000000      0.000000  
1 1 1 3  0  20 o 393.884 3.1126 1552.14 24.517  1552.14 24.517  1552.14 24.517  393.884 3.1126 393.884 3.1126 -0.000000      0.000000  
1 1 1 3  0  21 o 312.528 2.4896 977.102 15.559  977.102 15.559  977.102 15.559  312.528 2.4896 312.528 2.4896 0.000000       0.000000  
1 1 1 3  0  22 o 35.801  1.1217 12.855  0.8014  12.855  0.8014  12.855  0.8014  35.801  1.1217 35.801  1.1217 0.000000       0.000000  
1 1 1 3  0  23 o 188.525 1.5673 355.532 5.9085  355.532 5.9085  355.532 5.9085  188.525 1.5673 188.525 1.5673 -0.000000      0.000000  
1 1 1 3  0  24 o 227.618 1.8544 518.301 8.4408  518.301 8.4408  518.301 8.4408  227.618 1.8544 227.618 1.8544 -0.000000      0.000000  
1 1 1 3  0  25 o 39.661  1.0433 15.764  0.8263  15.764  0.8263  15.764  0.8263  39.661  1.0433 39.661  1.0433 0.000000       0.000000  
1 1 1 3  0  26 o 94.427  0.9766 89.200  1.8439  89.200  1.8439  89.200  1.8439  94.427  0.9766 94.427  0.9766 0.000000       0.000000  
1 1 1 3  0  27 o 161.460 1.3844 260.805 4.4696  260.805 4.4696  260.805 4.4696  161.460 1.3844 161.460 1.3844 0.000000       0.000000  
1 1 1 3  0  28 o 84.165  0.9424 70.873  1.5859  70.873  1.5859  70.873  1.5859  84.165  0.9424 84.165  0.9424 0.000000       0.000000  
1 1 1 3  0  29 o 180.523 1.5264 326.086 5.5103  326.086 5.5103  326.086 5.5103  180.523 1.5264 180.523 1.5264 -0.000000      0.000000  
1 1 1 3  0  30 o 203.751 1.6969 415.505 6.9140  415.505 6.9140  415.505 6.9140  203.751 1.6969 203.751 1.6969 -0.000000      0.000000  
1 1 1 3  0  31 o 111.677 1.0950 124.796 2.4451  124.796 2.4451  124.796 2.4451  111.677 1.0950 111.677 1.0950 -0.000000      0.000000  
1 1 1 3  0  32 o 91.935  1.0086 84.578  1.8541  84.578  1.8541  84.578  1.8541  91.935  1.0086 91.935  1.0086 -0.000000      0.000000  
1 1 1 3  0  33 o 91.482  1.0184 83.750  1.8629  83.750  1.8629  83.750  1.8629  91.482  1.0184 91.482  1.0184 0.000000       0.000000  
1 1 1 3  0  34 o 57.758  1.4010 33.444  1.6163  33.444  1.6163  33.444  1.6163  57.758  1.4010 57.758  1.4010 0.000000       0.000000  
1 1 1 3  0  35 o 7.0065  3.9638 0.6654  0.8426  0.6654  0.8426  0.6654  0.8426  7.0065  3.9638 7.0065  3.9638 0.000000       0.000000  
1 1 1 3  0  36 o 51.834  1.5429 26.970  1.5964  26.970  1.5964  26.970  1.5964  51.834  1.5429 51.834  1.5429 -0.000000      0.000000  
1 1 1 3  0  37 o 94.738  1.0835 89.847  2.0524  89.847  2.0524  89.847  2.0524  94.738  1.0835 94.738  1.0835 0.000000       0.000000  
1 1 1 3  0  38 o 25.429  1.7413 6.5719  0.8772  6.5719  0.8772  6.5719  0.8772  25.429  1.7413 25.429  1.7413 0.000000       0.000000  
1 1 1 3  0  39 o 68.466  1.0601 46.960  1.4508  46.960  1.4508  46.960  1.4508  68.466  1.0601 68.466  1.0601 -0.000000      0.000000  
1 1 1 3  0  40 o 61.076  1.0746 37.385  1.3117  37.385  1.3117  37.385  1.3117  61.076  1.0746 61.076  1.0746 -0.000000      0.000000  
1 1 1 3  0  41 o 112.834 1.1805 127.648 2.6634  127.648 2.6634  127.648 2.6634  112.834 1.1805 112.834 1.1805 -0.000000      0.000000  
1 1 1 3  0  42 o 27.659  1.6103 7.7702  0.8845  7.7702  0.8845  7.7702  0.8845  27.659  1.6103 27.659  1.6103 -0.000000      0.000000  
1 1 1 3  0  43 o 7.7037  3.9147 0.9183  0.7472  0.9183  0.7472  0.9183  0.7472  7.7037  3.9147 7.7037  3.9147 0.000000       0.000000  
1 1 1 3  0  44 o 10.102  3.8834 1.4466  0.7390  1.4466  0.7390  1.4466  0.7390  10.102  3.8834 10.102  3.8834 -0.000000      0.000000  
1 1 1 3  0  45 o 4.6309  3.0752 -0.0734 0.7229  -0.0734 0.7229  -0.0734 0.7229  4.6309  3.0752 4.6309  3.0752 -0.000000      0.000000  
1 1 1 3  0  46 o 4.8078  3.1460 0.0455  0.7219  0.0455  0.7219  0.0455  0.7219  4.8078  3.1460 4.8078  3.1460 0.000000       0.000000  
1 1 1 3  0  47 o 30.700  1.4656 9.6589  0.8955  9.6589  0.8955  9.6589  0.8955  30.700  1.4656 30.700  1.4656 -0.000000      0.000000  
1 1 1 3  0  48 o 30.097  2.0680 9.5688  1.2329  9.5688  1.2329  9.5688  1.2329  30.097  2.0680 30.097  2.0680 0.000000       0.000000  
1 1 1 3  0  49 o 5.6820  3.5191 0.4436  0.7734  0.4436  0.7734  0.4436  0.7734  5.6820  3.5191 5.6820  3.5191 -0.000000      0.000000  
1 1 1 3  1  0  o 51.331  0.4717 26.355  0.4842  26.355  0.4842  26.355  0.4842  51.331  0.4717 51.331  0.4717 -0.000000      0.000000  
1 1 1 3  1  1  o 296.037 1.6433 876.359 9.7275  884.171 13.929  868.922 13.591  297.324 2.3424 294.750 2.3055 2.574249       3.286638  
1 1 1 3  1  2  o 252.907 1.4068 639.508 7.1132  632.869 9.9113  646.561 10.215  251.554 1.9700 254.260 2.0087 -2.705994      2.813527  
1 1 1 3  1  3  o 278.321 1.5468 774.439 8.6062  765.383 11.966  784.143 12.386  276.636 2.1628 280.005 2.2118 -3.368774      3.093537  
1 1 1 3  1  4  o 145.100 0.8214 210.439 2.3822  213.622 3.4382  207.499 3.3037  146.155 1.1762 144.046 1.1468 2.109467       1.642728  
1 1 1 3  1  5  o 321.988 1.8544 1033.86 11.486  1025.74 14.365  1048.25 19.125  320.249 2.2429 323.727 2.9539 -3.478241      3.708866  
1 1 1 3  1  6  o 181.917 1.0574 331.270 3.7313  332.234 4.7352  329.690 6.0602  182.268 1.2990 181.566 1.6689 0.7021027      2.114807  
1 1 1 3  1  7  o 164.156 0.9315 269.464 3.0578  271.045 4.3611  267.935 4.2885  164.630 1.3245 163.682 1.3100 0.9472961      1.862910  
1 1 1 3  1  8  o 157.618 0.9300 247.686 2.8209  251.250 4.6928  245.670 3.5298  158.502 1.4804 156.734 1.1260 1.767197       1.859947  
1 1 1 3  1  9  o 278.107 1.6042 773.404 8.6339  774.599 14.126  772.690 10.909  278.269 2.5381 277.945 1.9624 0.3240967      3.208307  
1 1 1 3  1  10 o 78.083  0.5214 60.973  0.7901  60.968  1.2831  60.976  1.0028  78.080  0.8217 78.086  0.6421 -0.6210327E-02 1.042816  
1 1 1 3  1  11 o 195.056 1.1941 380.480 4.6080  381.149 7.0581  379.983 6.0835  195.202 1.8079 194.911 1.5606 0.2916565      2.388281  
1 1 1 3  1  12 o 430.409 2.3928 1854.10 20.593  1838.20 28.767  1870.81 29.492  428.521 3.3566 432.297 3.4111 -3.776337      4.785647  
1 1 1 3  1  13 o 210.911 1.1958 444.881 5.0435  448.134 7.2036  441.754 7.0635  211.667 1.7016 210.156 1.6805 1.511444       2.391609  
1 1 1 3  1  14 o 89.044  0.5819 79.285  1.0363  78.798  1.4553  79.785  1.4760  88.767  0.8197 89.321  0.8262 -0.5541763     1.163860  
1 1 1 3  1  15 o 414.367 2.3068 1717.59 19.115  1707.39 26.805  1728.14 27.266  413.116 3.2443 415.617 3.2802 -2.501160      4.613578  
1 1 1 3  1  16 o 699.430 4.1844 4901.75 58.044  4926.49 77.353  4869.86 87.812  701.510 5.5133 697.351 6.2961 4.159058       8.368871  
1 1 1 3  1  17 o 474.195 3.7309 2250.57 35.376  2231.75 49.432  2270.34 50.648  472.167 5.2346 476.223 5.3177 -4.056091      7.461840  
1 1 1 3  1  18 o 380.604 2.4544 1449.12 18.680  1439.39 26.164  1459.25 26.680  379.302 3.4489 381.907 3.4930 -2.605682      4.908806  
1 1 1 3  1  19 o 214.273 1.7401 459.035 7.4533  465.692 10.748  452.869 10.345  215.768 2.4906 212.778 2.4309 2.990051       3.480282  
1 1 1 3  1  20 o 288.755 1.7577 834.954 10.074  841.380 13.469  826.797 15.175  290.023 2.3221 287.487 2.6393 2.536499       3.515409  
1 1 1 3  1  21 o 465.480 2.5939 2168.44 24.148  2165.69 34.089  2171.21 34.213  465.184 3.6640 465.776 3.6727 -0.5922852     5.187843  
1 1 1 3  1  22 f 312.070 1.7596 973.907 10.978  986.658 15.803  962.016 15.261  314.042 2.5160 310.099 2.4606 3.943542       3.519243  
1 1 1 3  1  23 o 262.573 1.4952 689.718 7.8516  692.018 11.155  687.460 11.054  263.006 2.1206 262.139 2.1084 0.8669434      2.990343  
1 1 1 3  1  24 f 184.048 1.0869 338.683 3.9993  343.394 5.7562  334.287 5.5606  185.284 1.5533 182.812 1.5208 2.472382       2.173887  
1 1 1 3  1  25 o 89.556  0.6745 80.210  1.2082  79.766  1.7018  80.660  1.7154  89.307  0.9528 89.806  0.9551 -0.4990768     1.349088  
1 1 1 3  1  26 o 97.174  0.6986 94.444  1.3577  94.412  1.9201  94.476  1.9201  97.158  0.9881 97.191  0.9878 -0.3305817E-01 1.397217  
1 1 1 3  1  27 o 26.769  0.9287 7.1718  0.4953  6.3734  0.6921  8.0100  0.7092  25.240  1.3710 28.297  1.2531 -3.056658      1.857333  
1 1 1 3  1  28 o 164.854 0.9986 271.895 3.2920  274.017 4.6995  269.849 4.6128  165.485 1.4199 164.223 1.4044 1.262268       1.997142  
1 1 1 3  1  29 o 224.556 1.3049 504.611 5.8574  497.770 8.1325  511.986 8.4436  222.978 1.8236 226.134 1.8670 -3.155304      2.609794  
1 1 1 3  1  30 o 97.924  0.7187 95.879  1.4070  94.008  1.9565  97.884  2.0250  96.935  1.0092 98.912  1.0237 -1.977089      1.437452  
1 1 1 3  1  31 o 133.400 0.8629 178.105 2.3023  177.568 3.2495  178.646 3.2625  133.198 1.2198 133.602 1.2210 -0.4037018     1.725896  
1 1 1 3  1  32 o 186.623 1.1191 348.836 4.1771  348.335 5.8968  349.340 5.9179  186.489 1.5810 186.757 1.5844 -0.2680664     2.238256  
1 1 1 3  1  33 o 52.274  0.7087 27.343  0.7409  26.958  1.0438  27.735  1.0517  51.902  1.0056 52.645  0.9988 -0.7428627     1.417349  
1 1 1 3  1  34 o 9.8426  2.5070 0.4873  0.7220  -0.5491 1.0091  1.5744  1.0335  7.2308  3.2693 12.454  3.8016 -5.223626      5.014023  
1 1 1 3  1  35 o 48.432  0.8791 23.491  0.8514  22.971  1.2025  24.013  1.2055  47.894  1.2554 48.970  1.2308 -1.076252      1.758118  
1 1 1 3  1  36 o 76.329  1.0307 58.384  1.5735  58.639  2.2246  58.130  2.2260  76.496  1.4540 76.163  1.4613 0.3336029      2.061493  
1 1 1 3  1  37 o 38.562  0.9013 14.906  0.6926  16.609  0.9907  13.279  0.9686  40.720  1.2165 36.404  1.3304 4.315960       1.802691  
1 1 1 3  1  38 o 53.592  0.7707 28.772  0.8260  29.237  1.1721  28.314  1.1642  54.022  1.0848 53.161  1.0950 0.8605042      1.541390  
1 1 1 3  1  39 o 44.922  0.8447 20.229  0.7586  19.411  1.0633  21.076  1.0827  43.997  1.2083 45.848  1.1807 -1.851227      1.689441  
1 1 1 3  1  40 o 10.968  2.3805 1.2269  0.5798  0.9530  0.8181  1.5033  0.8219  10.001  3.4098 11.934  3.3228 -1.933245      4.761064  
1 1 1 3  1  41 o 29.436  1.1062 8.7414  0.6470  10.072  0.9298  7.4921  0.9010  31.623  1.4702 27.249  1.6532 4.374628       2.212379  
1 1 1 3  1  42 o 56.914  0.7664 32.557  0.8724  32.741  1.2375  32.375  1.2301  57.075  1.0841 56.754  1.0837 0.3201981      1.532858  
1 1 1 3  1  43 o 11.752  2.2222 1.5161  0.5333  1.4088  0.7530  1.6241  0.7554  11.343  3.1878 12.161  3.0969 -0.8172836     4.444382  
1 1 1 3  1  44 o 21.498  1.2902 4.7466  0.5546  4.6206  0.7765  4.8778  0.7925  21.205  1.8309 21.791  1.8183 -0.5863686     2.580383  
1 1 1 3  1  45 f 8.8608  2.0028 0.4888  0.5184  1.6860  0.7461  -0.6285 0.7208  12.207  3.0593 5.5151  2.5855 6.691471       4.005545  
1 1 1 3  1  46 o 18.592  1.4789 3.6791  0.5494  3.8067  0.7710  3.5475  0.7830  18.950  2.0343 18.234  2.1470 0.7153454      2.957705  
1 1 1 3  1  47 o 8.9952  2.1932 0.7844  0.5329  0.1086  0.7333  1.5410  0.7759  6.7626  2.9322 11.228  3.2622 -4.465145      4.386343  
1 1 1 3  1  48 o 26.207  1.6307 7.6097  0.8542  7.7280  1.1952  7.4862  1.2212  26.468  2.2578 25.946  2.3534 0.5221596      3.261353  
1 1 1 3  1  49 o 8.2362  2.2764 0.7575  0.5469  0.5932  0.7640  0.9301  0.7832  7.7472  3.1459 8.7252  3.2911 -0.9780703     4.552844  
1 1 1 3  1  50 o 6.2409  2.1151 -0.9485 0.7869  0.1242  1.1075  -2.0421 1.1182  7.2553  3.3302 5.2265  2.6085 2.028842       4.230179  
1 1 1 3  2  0  o 304.670 2.3926 928.494 14.577  928.494 14.577  928.494 14.577  304.670 2.3926 304.670 2.3926 -0.000000      0.000000  
1 1 1 3  2  1  o 193.457 1.0819 374.251 4.1858  376.532 5.9687  372.044 5.8716  194.037 1.5380 192.878 1.5221 1.159683       2.163877  
1 1 1 3  2  2  o 444.053 2.8424 1972.77 25.244  1970.24 35.628  1975.33 35.772  443.767 4.0143 444.339 4.0253 -0.5722046     5.684841  
1 1 1 3  2  3  o 208.895 1.1671 435.871 4.8692  426.936 6.6837  445.976 7.1081  206.617 1.6174 211.173 1.6830 -4.556259      2.334197  
1 1 1 3  2  4  o 204.673 1.1847 418.470 4.6809  417.146 5.8895  420.742 7.7129  204.236 1.4418 205.110 1.8802 -0.8742676     2.369384  
1 1 1 3  2  5  o 544.870 3.4859 2970.86 37.987  2972.00 53.729  2969.72 53.714  544.975 4.9295 544.765 4.9300 0.2100220      6.971725  
1 1 1 3  2  6  o 293.622 1.6352 861.714 9.5953  848.831 13.270  875.828 13.891  291.324 2.2776 295.920 2.3470 -4.595154      3.270461  
1 1 1 3  2  7  o 284.428 1.5853 809.125 9.0178  810.835 12.792  807.435 12.715  284.727 2.2464 284.130 2.2375 0.5973511      3.170561  
1 1 1 3  2  8  o 84.793  0.5660 71.848  0.9497  72.261  1.4545  71.542  1.2538  85.005  0.8555 84.581  0.7412 0.4236832      1.131948  
1 1 1 3  2  9  o 104.643 0.6273 109.479 1.3126  108.358 1.8321  110.660 1.8815  104.093 0.8800 105.193 0.8943 -1.099678      1.254680  
1 1 1 3  2  10 o 68.957  0.4796 47.745  0.6468  46.616  1.0224  48.499  0.8352  68.275  0.7488 69.640  0.5996 -1.365326      0.9592687 
1 1 1 3  2  11 o 126.888 0.8032 161.324 2.0281  157.863 3.0059  164.216 2.7477  125.635 1.1963 128.140 1.0722 -2.504654      1.606433  
1 1 1 3  2  12 o 135.522 0.8596 183.306 2.2971  185.938 3.5725  181.451 2.9994  136.349 1.3100 134.696 1.1134 1.652588       1.719276  
1 1 1 3  2  13 o 188.004 1.1593 353.421 4.3118  354.260 6.6069  352.798 5.6906  188.196 1.7553 187.813 1.5150 0.3829803      2.318694  
1 1 1 3  2  14 o 139.852 0.8254 195.596 2.3087  196.255 3.2811  194.949 3.2491  140.086 1.1711 139.619 1.1636 0.4670105      1.650870  
1 1 1 3  2  15 o 311.394 1.7449 967.837 10.841  998.177 15.989  942.026 14.748  315.899 2.5308 306.889 2.4028 9.010010       3.489712  
1 1 1 3  2  16 o 354.474 2.1340 1258.55 15.026  1271.26 20.162  1242.69 22.534  356.496 2.8278 352.453 3.1968 4.042938       4.267985  
1 1 1 3  2  17 o 291.647 2.3190 850.930 13.527  851.390 19.143  850.471 19.116  291.725 3.2810 291.568 3.2781 0.1575012      4.638010  
1 1 1 3  2  18 o 201.466 1.3384 405.921 5.3924  404.010 7.5763  407.883 7.6766  200.986 1.8848 201.946 1.9007 -0.9606628     2.676738  
1 1 1 3  2  19 o 299.513 2.1739 898.641 12.798  891.149 20.002  903.833 16.652  298.442 3.3511 300.584 2.7700 -2.141693      4.347752  
1 1 1 3  2  20 o 432.108 2.7845 1868.75 24.064  1870.28 34.067  1867.23 33.997  432.284 3.9404 431.932 3.9355 0.3518066      5.569067  
1 1 1 3  2  21 o 285.669 1.6158 815.982 9.2274  826.844 13.289  805.870 12.822  287.503 2.3112 283.835 2.2587 3.667877       3.231622  
1 1 1 3  2  22 o 126.106 0.8052 159.010 2.0305  160.591 2.9048  157.500 2.8394  126.719 1.1462 125.493 1.1313 1.225471       1.610454  
1 1 1 3  2  23 o 255.574 1.4587 653.415 7.4558  656.597 10.617  650.319 10.473  256.188 2.0721 254.961 2.0538 1.226852       2.917492  
1 1 1 3  2  24 o 307.407 1.7372 945.609 10.680  943.358 15.055  947.890 15.155  307.039 2.4516 307.775 2.4620 -0.7356567     3.474433  
1 1 1 3  2  25 o 170.538 1.0206 290.913 3.4809  290.459 4.9136  291.370 4.9320  170.404 1.4417 170.671 1.4449 -0.2670288     2.041152  
1 1 1 3  2  26 o 124.296 0.8052 154.514 2.0014  153.475 2.8086  155.586 2.8529  123.871 1.1337 124.720 1.1437 -0.8487854     1.610364  
1 1 1 3  2  27 o 122.477 0.7992 150.047 1.9576  150.381 2.7806  149.718 2.7563  122.612 1.1339 122.342 1.1265 0.2701874      1.598354  
1 1 1 3  2  28 o 136.021 0.8632 185.087 2.3480  186.141 3.3441  184.062 3.2975  136.402 1.2258 135.639 1.2155 0.7631073      1.726302  
1 1 1 3  2  29 o 40.073  0.7352 16.060  0.5891  16.671  0.8402  15.470  0.8260  40.822  1.0291 39.324  1.0503 1.498318       1.470457  
1 1 1 3  2  30 o 149.487 0.9332 223.621 2.7897  221.979 3.9132  225.318 3.9780  148.929 1.3138 150.044 1.3256 -1.114731      1.866341  
1 1 1 3  2  31 o 52.326  0.6884 27.395  0.7205  27.160  1.0164  27.631  1.0214  52.101  0.9754 52.551  0.9718 -0.4503059     1.376891  
1 1 1 3  2  32 o 43.435  0.7369 18.878  0.6401  18.623  0.9017  19.137  0.9089  43.140  1.0451 43.731  1.0392 -0.5912666     1.473814  
1 1 1 3  2  33 o 51.186  0.8124 26.221  0.8315  26.013  1.1621  26.439  1.1902  50.979  1.1397 51.394  1.1579 -0.4150200     1.624717  
1 1 1 3  2  34 o 25.420  1.5508 6.4897  0.7879  6.7110  1.1089  6.2641  1.1197  25.860  2.1441 24.980  2.2411 0.8800964      3.101616  
1 1 1 3  2  35 o 57.159  0.8403 32.714  0.9605  32.520  1.3611  32.907  1.3557  56.989  1.1942 57.328  1.1824 -0.3389816     1.680506  
1 1 1 3  2  36 o 36.362  1.1742 12.896  0.8370  15.080  1.3571  11.555  1.0634  38.772  1.7501 33.951  1.5661 4.821602       2.348476  
1 1 1 3  2  37 o 12.499  2.2927 1.6398  0.5778  1.6239  0.8084  1.6564  0.8261  12.438  3.2240 12.561  3.2607 -0.1225042     4.585385  
1 1 1 3  2  38 o 50.436  0.7926 25.489  0.7995  25.283  1.1334  25.694  1.1280  50.233  1.1282 50.640  1.1137 -0.4077644     1.585297  
1 1 1 3  2  39 o 48.021  0.8149 23.113  0.7825  23.614  1.1163  22.629  1.0972  48.532  1.1501 47.509  1.1548 1.023163       1.629780  
1 1 1 3  2  40 o 50.591  0.7928 25.656  0.8018  24.723  1.1217  26.631  1.1466  49.650  1.1296 51.532  1.1125 -1.881958      1.585512  
1 1 1 3  2  41 o 48.754  0.8077 23.873  0.7876  23.733  1.1120  24.014  1.1156  48.610  1.1438 48.897  1.1407 -0.2871971     1.615383  
1 1 1 3  2  42 o 22.282  1.3204 5.0364  0.5862  5.6494  0.8443  4.4659  0.8145  23.604  1.7885 20.960  1.9429 2.643425       2.640774  
1 1 1 3  2  43 o 44.991  0.8176 20.412  0.7357  20.171  1.0390  20.655  1.0419  44.722  1.1616 45.259  1.1511 -0.5364647     1.635288  
1 1 1 3  2  44 o 19.525  1.4301 3.9428  0.5579  4.1685  0.7926  3.7213  0.7853  20.095  1.9722 18.956  2.0715 1.139177       2.860212  
1 1 1 3  2  45 o 17.312  1.5735 3.1471  0.5426  2.8059  0.7608  3.5003  0.7740  16.317  2.3312 18.307  2.1140 -1.990761      3.146996  
1 1 1 3  2  46 o 17.213  1.6630 3.2691  0.5441  4.0299  0.7696  2.5086  0.7694  19.523  1.9710 14.903  2.6791 4.620188       3.326012  
1 1 1 3  2  47 f 10.671  2.2791 1.3876  0.5335  1.6101  0.7474  1.1564  0.7619  11.513  3.1540 9.8289  3.2908 1.684219       4.558129  
1 1 1 3  2  48 o 23.914  1.7507 6.4503  0.8332  7.0820  1.1762  5.8141  1.1805  25.245  2.3297 22.583  2.6138 2.661880       3.501313  
1 1 1 3  2  49 o 7.5007  2.1705 0.3848  0.5706  0.9867  0.7652  -0.3692 0.8564  8.8909  3.2723 6.1105  2.8524 2.780402       4.341012  
1 1 1 3  2  50 o 12.782  2.5972 2.2693  0.7505  3.9768  1.2087  1.1983  0.9573  16.442  3.7564 9.1220  3.5875 7.320326       5.194304  
1 1 1 3  3  0  o 272.196 2.1431 741.092 11.665  741.092 11.665  741.092 11.665  272.196 2.1431 272.196 2.1431 -0.000000      0.000000  
1 1 1 3  3  1  o 285.619 1.8357 814.909 10.471  834.091 15.296  797.994 14.364  288.777 2.6484 282.461 2.5427 6.315430       3.671385  
1 1 1 3  3  2  o 156.941 1.1660 242.920 3.4903  235.412 4.2969  257.484 5.9844  153.427 1.4003 160.455 1.8648 -7.028183      2.332042  
1 1 1 3  3  3  o 155.352 0.8769 241.313 2.7241  239.435 3.8093  243.278 3.8970  154.734 1.2309 155.970 1.2493 -1.236603      1.753825  
1 1 1 3  3  4  o 734.443 7.0622 5404.68 97.605  5422.28 169.821 5395.99 119.274 734.990 11.553 733.896 8.1261 1.093384       14.12434  
1 1 1 3  3  5  o 110.071 0.6403 121.156 1.4095  120.824 1.9849  121.493 2.0019  109.919 0.9029 110.223 0.9081 -0.3037567     1.280582  
1 1 1 3  3  6  o 604.127 3.8649 3652.45 46.687  3621.92 65.212  3684.55 66.872  601.542 5.4204 606.712 5.5110 -5.169312      7.729898  
1 1 1 3  3  7  o 62.161  0.5744 38.492  0.7116  40.333  1.0606  36.984  0.9596  63.507  0.8350 60.814  0.7890 2.693340       1.148770  
1 1 1 3  3  8  o 188.734 1.0672 356.224 4.0282  358.048 5.7338  354.445 5.6603  189.211 1.5152 188.257 1.5034 0.9542694      2.134443  
1 1 1 3  3  9  o 196.144 1.1089 384.741 4.3496  387.288 6.2098  382.288 6.0942  196.781 1.5779 195.507 1.5586 1.273849       2.217829  
1 1 1 3  3  10 o 136.233 0.9128 185.619 2.4871  185.868 3.5242  185.372 3.5104  136.324 1.2926 136.142 1.2892 0.1820984      1.825618  
1 1 1 3  3  11 o 154.304 0.9150 238.869 2.7566  234.707 4.3854  241.588 3.5444  153.187 1.4314 155.422 1.1402 -2.234726      1.830035  
1 1 1 3  3  12 o 78.019  0.5624 60.933  0.8718  60.335  1.3064  61.413  1.1706  77.673  0.8410 78.365  0.7469 -0.6914978     1.124769  
1 1 1 3  3  13 o 162.931 1.0165 265.525 3.2794  265.356 5.0025  265.653 4.3427  162.884 1.5356 162.978 1.3323 -0.9436035E-01 2.033009  
1 1 1 3  3  14 o 139.973 0.8921 196.052 2.4750  195.095 3.7562  196.786 3.2903  139.670 1.3447 140.276 1.1728 -0.6055298     1.784270  
1 1 1 3  3  15 o 567.060 3.2671 3205.01 35.558  3264.60 59.578  3172.04 44.316  571.075 5.2163 563.045 3.9354 8.030090       6.534288  
1 1 1 3  3  16 o 525.478 3.6258 2732.11 35.059  2844.80 64.194  2684.21 41.851  533.016 6.0217 517.940 4.0402 15.07623       7.251511  
1 1 1 3  3  17 o 605.281 5.8497 3661.76 66.272  3640.52 80.488  3706.46 116.778 602.845 6.6757 607.717 9.6079 -4.872131      11.69945  
1 1 1 3  3  18 f 168.109 1.1383 282.580 3.8264  285.281 5.4763  280.004 5.3486  168.893 1.6212 167.324 1.5983 1.569244       2.276573  
1 1 1 3  3  19 o 510.095 3.2772 2604.21 33.426  2626.97 47.855  2582.52 46.709  512.268 4.6709 507.923 4.5980 4.344208       6.554348  
1 1 1 3  3  20 o 170.635 1.1647 291.206 3.9749  291.693 5.6335  290.724 5.6092  170.777 1.6494 170.493 1.6450 0.2838593      2.329472  
1 1 1 3  3  21 o 184.314 1.0818 339.761 3.9878  339.020 5.6241  340.510 5.6551  184.112 1.5274 184.516 1.5324 -0.4042053     2.163592  
1 1 1 3  3  22 o 248.969 1.4218 620.031 7.0795  621.480 10.048  618.603 9.9759  249.258 2.0156 248.680 2.0058 0.5772705      2.843576  
1 1 1 3  3  23 o 113.287 0.7563 128.325 1.7133  126.900 2.3957  129.816 2.4511  112.644 1.0634 113.930 1.0757 -1.286407      1.512602  
1 1 1 3  3  24 f 73.881  0.6441 54.581  0.9516  53.847  1.3365  55.336  1.3554  73.377  0.9107 74.385  0.9111 -1.008034      1.288177  
1 1 1 3  3  25 f 113.808 0.7620 129.506 1.7340  127.968 2.4206  131.127 2.4853  113.114 1.0700 114.501 1.0853 -1.387566      1.524034  
1 1 1 3  3  26 o 95.368  0.6979 90.845  1.3297  93.415  1.9354  88.548  1.8300  96.643  1.0013 94.092  0.9725 2.551041       1.395809  
1 1 1 3  3  27 o 54.879  0.6462 30.121  0.7092  30.284  1.0089  29.962  0.9972  55.025  0.9168 54.732  0.9110 0.2929153      1.292415  
1 1 1 3  3  28 o 36.842  0.7531 13.558  0.5543  12.700  0.7689  14.485  0.7997  35.631  1.0790 38.053  1.0508 -2.421967      1.506113  
1 1 1 3  3  29 o 72.662  0.6522 52.774  0.9474  54.085  1.3661  51.559  1.3151  73.531  0.9289 71.794  0.9159 1.737488       1.304484  
1 1 1 3  3  30 o 139.428 0.8874 194.540 2.4743  195.630 3.5227  193.477 3.4762  139.814 1.2598 139.043 1.2500 0.7706757      1.774719  
1 1 1 3  3  31 o 129.049 0.8455 166.529 2.1805  163.311 3.0124  170.071 3.1605  127.742 1.1791 130.356 1.2122 -2.614273      1.691080  
1 1 1 3  3  32 o 73.761  0.6751 54.413  0.9956  53.315  1.3889  55.574  1.4279  72.996  0.9514 74.526  0.9580 -1.530098      1.350133  
1 1 1 3  3  33 o 19.091  1.5708 3.6577  0.5997  3.6393  0.8425  3.6765  0.8538  19.043  2.2123 19.139  2.2305 -0.9634209E-01 3.141546  
1 1 1 3  3  34 o 141.869 1.2968 201.592 3.6761  205.990 5.3381  197.626 5.0698  143.333 1.8621 140.404 1.8054 2.928833       2.593653  
1 1 1 3  3  35 o 30.987  1.2522 9.7574  0.7621  10.450  1.0102  8.8432  1.1611  32.289  1.5644 29.685  1.9556 2.604166       2.504340  
1 1 1 3  3  36 o 47.235  0.9098 22.337  0.8592  21.827  1.1966  22.881  1.2346  46.678  1.2817 47.792  1.2916 -1.113190      1.819628  
1 1 1 3  3  37 o 17.502  1.7776 3.2035  0.5776  2.0823  0.8054  4.3904  0.8287  14.098  2.9516 20.906  1.9820 -6.808103      3.555258  
1 1 1 3  3  38 f 89.219  0.7558 79.733  1.3485  80.452  1.9233  79.038  1.8914  89.614  1.0731 88.825  1.0647 0.7896042      1.511629  
1 1 1 3  3  39 o 78.490  0.7451 61.740  1.1696  62.021  1.6615  61.465  1.6467  78.667  1.0560 78.314  1.0513 0.3530045      1.490143  
1 1 1 3  3  40 o 22.515  1.3198 5.1052  0.5934  5.5202  0.8539  4.7175  0.8252  23.403  1.8243 21.626  1.9078 1.776279       2.639689  
1 1 1 3  3  41 o 7.6320  2.2095 0.2055  0.5442  -0.0379 0.7646  0.4554  0.7748  6.9873  3.0114 8.2767  3.2342 -1.289443      4.419100  
1 1 1 3  3  42 o 24.321  1.2168 5.9929  0.5919  6.0341  0.8372  5.9518  0.8369  24.405  1.7151 24.236  1.7265 0.1690426      2.433613  
1 1 1 3  3  43 o 27.426  1.1051 7.6422  0.6061  7.5879  0.8560  7.6969  0.8584  27.327  1.5663 27.524  1.5593 -0.1975422     2.210136  
1 1 1 3  3  44 o 7.8560  2.1941 0.4021  0.5205  0.6858  0.7378  0.1210  0.7344  8.6497  3.2080 7.0623  2.9943 1.587407       4.388279  
1 1 1 3  3  45 o 20.501  1.3579 4.3698  0.5531  4.9807  0.7882  3.7772  0.7763  21.963  1.7944 19.040  2.0386 2.923536       2.715833  
1 1 1 3  3  46 o 11.384  2.1461 1.5362  0.5255  2.1311  0.7383  0.9253  0.7481  13.623  2.8057 9.1444  3.2482 4.478817       4.292160  
1 1 1 3  3  47 o 9.1345  2.2954 0.9579  0.5281  0.8647  0.7323  1.0588  0.7623  8.8031  3.2050 9.4658  3.2869 -0.6627359     4.590886  
1 1 1 3  3  48 o 21.651  1.9705 5.4804  0.8392  6.4627  1.1861  4.4958  1.1874  23.924  2.4788 19.378  3.0638 4.546135       3.941034  
1 1 1 3  3  49 o 7.7056  2.3038 0.4079  0.6398  -0.1322 0.9163  0.9216  0.8937  6.6539  3.0436 8.7573  3.4593 -2.103458      4.607637  
1 1 1 3  3  50 o 11.189  2.4482 1.8409  0.6651  2.6911  0.9437  1.0019  0.9375  13.766  3.4348 8.6120  3.4896 5.154488       4.896453  
1 1 1 3  4  0  o 446.247 3.5011 1992.07 31.243  1992.07 31.243  1992.07 31.243  446.247 3.5011 446.247 3.5011 -0.000000      0.000000  
1 1 1 3  4  1  o 474.679 3.3915 2257.92 31.658  2236.54 49.389  2272.83 41.245  472.740 5.2236 476.618 4.3269 -3.877716      6.782938  
1 1 1 3  4  2  f 407.225 2.4308 1662.03 19.740  1706.77 27.123  1611.64 28.783  413.069 3.2832 401.380 3.5855 11.68842       4.861613  
1 1 1 3  4  3  o 374.481 2.0789 1402.62 15.569  1409.28 22.166  1396.13 21.874  375.358 2.9526 373.603 2.9274 1.754822       4.157804  
1 1 1 3  4  4  o 400.764 2.4019 1607.33 19.071  1601.68 29.004  1611.64 25.312  400.133 3.6243 401.394 3.1530 -1.260834      4.803874  
1 1 1 3  4  5  o 336.428 1.8703 1131.22 12.573  1112.93 17.359  1151.41 18.236  333.570 2.6020 339.286 2.6874 -5.716064      3.740646  
1 1 1 3  4  6  o 53.070  0.4459 28.114  0.4728  29.743  0.6845  26.628  0.6538  54.537  0.6276 51.602  0.6335 2.934620       0.8917216 
1 1 1 3  4  7  o 515.728 2.8604 2661.05 29.497  2686.83 42.278  2636.61 41.173  518.157 4.0797 513.298 4.0106 4.858765       5.720895  
1 1 1 3  4  8  o 140.346 1.0373 197.140 2.8611  196.202 4.4775  197.787 3.7195  140.062 1.5984 140.630 1.3225 -0.5677948     2.074546  
1 1 1 3  4  9  o 406.038 2.2569 1649.10 18.317  1672.00 26.421  1627.91 25.418  408.747 3.2320 403.328 3.1510 5.418518       4.513786  
1 1 1 3  4  10 o 99.166  0.6965 98.346  1.3815  98.276  1.9526  98.417  1.9548  99.130  0.9849 99.201  0.9853 -0.7106018E-01 1.393088  
1 1 1 3  4  11 o 144.240 0.9659 208.041 2.7858  206.155 3.8901  210.027 3.9914  143.569 1.3548 144.911 1.3772 -1.341614      1.931870  
1 1 1 3  4  12 o 336.045 1.9367 1130.05 12.608  1129.59 20.565  1130.33 15.959  335.964 3.0606 336.125 2.3739 -0.1609802     3.873371  
1 1 1 3  4  13 o 152.467 0.9108 233.559 2.7224  226.910 4.2656  238.129 3.5363  150.626 1.4160 154.308 1.1458 -3.682022      1.821526  
1 1 1 3  4  14 o 364.315 2.1030 1325.58 14.784  1336.14 24.401  1319.46 18.582  365.440 3.3386 363.190 2.5582 2.249451       4.206003  
1 1 1 3  4  15 o 198.832 1.1821 393.590 4.5141  401.762 7.5563  389.055 5.6290  200.427 1.8850 197.238 1.4270 3.189667       2.364229  
1 1 1 3  4  16 o 207.466 1.8982 425.719 6.1688  438.312 14.287  422.832 6.8392  209.314 3.4127 205.618 1.6631 3.695465       3.796375  
1 1 1 3  4  17 o 145.197 1.4918 211.459 4.1198  208.914 6.9882  212.814 5.1004  144.522 2.4177 145.873 1.7482 -1.350601      2.983557  
1 1 1 3  4  18 o 339.271 2.0516 1151.99 13.793  1147.55 20.955  1155.38 18.322  338.685 3.0936 339.856 2.6956 -1.170715      4.103193  
1 1 1 3  4  19 o 318.046 2.1206 1010.19 12.144  1016.13 22.886  1007.86 14.328  318.663 3.5909 317.428 2.2568 1.235382       4.241195  
1 1 1 3  4  20 o 216.417 1.5311 468.080 6.2480  469.718 10.832  467.263 7.6486  216.691 2.4994 216.143 1.7693 0.5478973      3.062290  
1 1 1 3  4  21 o 391.438 2.1892 1533.10 17.138  1539.03 24.368  1527.30 24.108  392.186 3.1067 390.690 3.0853 1.495758       4.378413  
1 1 1 3  4  22 o 436.931 2.4403 1910.80 21.324  1903.16 29.983  1918.62 30.333  436.049 3.4380 437.814 3.4642 -1.763977      4.880607  
1 1 1 3  4  23 o 322.574 1.8191 1041.22 11.735  1036.47 16.486  1046.09 16.708  321.830 2.5612 323.318 2.5839 -1.488373      3.638175  
1 1 1 3  4  24 o 125.032 0.8082 156.353 2.0210  156.380 2.8605  156.326 2.8558  125.043 1.1438 125.021 1.1421 0.2179718E-01  1.616399  
1 1 1 3  4  25 o 107.759 0.7396 116.128 1.5938  115.127 2.2382  117.157 2.2701  107.289 1.0431 108.230 1.0487 -0.9416351     1.479135  
1 1 1 3  4  26 o 106.679 0.7368 113.826 1.5721  113.438 2.2186  114.217 2.2279  106.497 1.0416 106.862 1.0424 -0.3649368     1.473645  
1 1 1 3  4  27 o 51.196  0.6580 26.204  0.6735  26.768  0.9664  25.670  0.9392  51.733  0.9340 50.660  0.9270 1.072598       1.315903  
1 1 1 3  4  28 o 58.593  0.6498 34.324  0.7612  35.117  1.0922  33.574  1.0616  59.252  0.9217 57.935  0.9162 1.316933       1.299559  
1 1 1 3  4  29 o 85.996  0.6816 73.974  1.1722  73.473  1.6499  74.485  1.6658  85.702  0.9626 86.290  0.9652 -0.5882263     1.363141  
1 1 1 3  4  30 o 35.064  0.7968 12.304  0.5587  12.113  0.7922  12.494  0.7881  34.792  1.1385 35.336  1.1151 -0.5443764     1.593618  
1 1 1 3  4  31 o 115.240 0.7892 132.827 1.8180  134.976 2.6223  130.838 2.5227  116.136 1.1290 114.343 1.1031 1.792450       1.578431  
1 1 1 3  4  32 o 63.578  0.6696 40.435  0.8513  40.859  1.2187  40.032  1.1896  63.902  0.9535 63.253  0.9403 0.6495209      1.339205  
1 1 1 3  4  33 o 164.383 1.1736 270.458 3.8536  264.494 5.2973  277.163 5.6162  162.467 1.6303 166.300 1.6886 -3.833130      2.347146  
1 1 1 3  4  34 o 39.667  1.4023 15.640  1.0489  15.364  1.2795  16.204  1.8317  39.158  1.6337 40.175  2.2796 -1.017658      2.804612  
1 1 1 3  4  35 o 53.827  0.8546 28.968  0.9192  27.456  1.2734  30.613  1.3283  52.362  1.2159 55.291  1.2012 -2.929035      1.709200  
1 1 1 3  4  36 o 63.870  0.8343 40.791  1.0649  38.973  1.4720  42.787  1.5424  62.379  1.1799 65.360  1.1799 -2.980942      1.668648  
1 1 1 3  4  37 o 33.044  1.0605 10.888  0.6941  10.532  0.9137  11.374  1.0675  32.414  1.4094 33.673  1.5851 -1.259296      2.121070  
1 1 1 3  4  38 f 47.789  0.8772 22.984  0.8289  22.260  1.2605  23.536  1.1002  47.113  1.3377 48.464  1.1351 -1.351345      1.754400  
1 1 1 3  4  39 o 67.744  0.7456 45.979  1.0100  44.903  1.4138  47.102  1.4434  66.934  1.0561 68.554  1.0528 -1.619514      1.491214  
1 1 1 3  4  40 o 33.988  0.9568 11.601  0.6502  12.005  0.9289  11.213  0.9104  34.569  1.3435 33.407  1.3626 1.161636       1.913548  
1 1 1 3  4  41 o 8.0414  2.1698 0.2537  0.5407  -0.4354 0.7548  0.9804  0.7751  6.1455  2.7956 9.9373  3.3190 -3.791815      4.339536  
1 1 1 3  4  42 o 17.114  1.7553 3.1133  0.5583  4.2530  0.8021  2.0420  0.7777  20.445  1.9616 13.783  2.9113 6.661713       3.510520  
1 1 1 3  4  43 o 42.242  0.8420 18.019  0.7113  17.750  1.0051  18.290  1.0067  41.922  1.1988 42.561  1.1827 -0.6383438     1.683998  
1 1 1 3  4  44 o 28.175  1.0641 8.0852  0.5990  7.5690  0.8340  8.6351  0.8607  27.238  1.5310 29.112  1.4783 -1.874638      2.128181  
1 1 1 3  4  45 o 25.530  1.1414 6.6840  0.5822  6.2587  0.8073  7.1446  0.8402  24.677  1.6358 26.384  1.5923 -1.707253      2.282840  
1 1 1 3  4  46 o 6.8257  2.0383 0.0215  0.5106  -0.5311 0.7070  0.6242  0.7383  5.4887  2.5709 8.1627  3.1637 -2.673914      4.076638  
1 1 1 3  4  47 o 28.658  1.1007 8.5646  0.6294  7.7883  0.8700  9.4170  0.9116  27.268  1.5953 30.049  1.5169 -2.781296      2.201357  
1 1 1 3  4  48 o 17.860  2.3320 3.9751  0.8077  3.1783  1.1188  4.8422  1.1672  15.479  3.6658 20.240  2.8834 -4.761132      4.663930  
1 1 1 3  4  49 o 10.089  2.5340 1.3952  0.6493  1.6942  0.9366  1.1187  0.9008  10.929  3.6485 9.2499  3.5176 1.679026       5.068061  
1 1 1 3  4  50 o 12.206  2.5630 2.2518  0.6715  2.1055  0.9311  2.4103  0.9693  11.777  3.6111 12.636  3.6381 -0.8591051     5.126000  
1 1 1 3  5  0  o 128.465 1.2165 165.080 3.1250  165.080 3.1250  165.080 3.1250  128.465 1.2165 128.465 1.2165 -0.000000      0.000000  
1 1 1 3  5  1  o 272.561 1.5629 745.584 8.3179  755.237 10.702  730.858 13.219  274.801 1.9473 270.321 2.4450 4.480011       3.125707  
1 1 1 3  5  2  o 513.115 3.0608 2639.42 31.287  2697.61 42.670  2571.76 46.011  519.258 4.1088 506.973 4.5378 12.28458       6.121609  
1 1 1 3  5  3  o 374.731 2.0815 1404.48 15.599  1412.83 22.244  1396.40 21.880  375.827 2.9594 373.635 2.9280 2.191895       4.163081  
1 1 1 3  5  4  o 253.307 1.4148 641.622 7.1660  636.750 10.021  646.722 10.252  252.323 1.9857 254.290 2.0157 -1.967728      2.829522  
1 1 1 3  5  5  o 300.427 1.6734 902.389 10.050  891.618 13.968  913.950 14.471  298.570 2.3391 302.284 2.3935 -3.714508      3.346711  
1 1 1 3  5  6  o 338.757 1.8842 1147.88 12.765  1144.19 17.971  1151.65 18.137  338.207 2.6568 339.306 2.6726 -1.099335      3.768450  
1 1 1 3  5  7  o 326.419 1.8180 1065.79 11.868  1071.88 16.910  1059.89 16.660  327.337 2.5830 325.502 2.5591 1.834503       3.636054  
1 1 1 3  5  8  o 124.477 0.7298 154.935 1.8166  153.779 2.5435  156.139 2.5955  124.003 1.0256 124.951 1.0386 -0.9476776     1.459620  
1 1 1 3  5  9  o 84.373  0.6198 70.834  1.0394  74.288  1.5739  68.162  1.3842  86.188  0.9131 82.558  0.8383 3.629654       1.239526  
1 1 1 3  5  10 o 141.316 0.8882 199.517 2.4818  201.144 3.8157  198.324 3.2673  141.813 1.3453 140.819 1.1601 0.9943695      1.776429  
1 1 1 3  5  11 o 88.662  0.7899 78.419  1.3976  81.539  2.0586  75.751  1.9036  90.294  1.1399 87.031  1.0937 3.263344       1.579716  
1 1 1 3  5  12 o 191.952 1.0967 368.512 4.2101  367.289 5.9307  369.755 5.9776  191.631 1.5474 192.273 1.5545 -0.6421661     2.193378  
1 1 1 3  5  13 o 225.519 1.2786 508.522 5.7649  514.282 8.2805  503.104 8.0308  226.757 1.8259 224.280 1.7903 2.477127       2.557164  
1 1 1 3  5  14 f 303.342 1.7550 920.644 10.319  919.365 16.804  921.419 13.074  303.164 2.7714 303.521 2.1538 -0.3566589     3.509905  
1 1 1 3  5  15 o 372.514 2.2454 1388.08 16.556  1388.73 25.298  1387.60 21.896  372.579 3.3950 372.448 2.9395 0.1314697      4.490762  
1 1 1 3  5  16 o 350.194 3.1406 1242.00 19.677  1194.23 37.041  1260.78 23.225  345.386 5.3622 355.002 3.2712 -9.616272      6.281249  
1 1 1 3  5  17 o 303.934 2.4150 924.009 14.677  916.116 20.510  932.294 21.012  302.605 3.3888 305.263 3.4417 -2.658020      4.830053  
1 1 1 3  5  18 o 55.706  0.5798 31.006  0.6283  31.144  1.0151  30.921  0.7998  55.806  0.9095 55.606  0.7192 0.1998749      1.159528  
1 1 1 3  5  19 o 384.045 2.5521 1471.46 17.596  1486.05 33.352  1465.83 20.714  385.302 4.3280 382.787 2.7056 2.515015       5.104128  
1 1 1 3  5  20 o 229.684 1.6363 521.196 6.9212  544.344 12.664  511.338 8.2645  233.262 2.7146 226.106 1.8276 7.155991       3.272511  
1 1 1 3  5  21 o 401.703 2.3195 1615.16 18.060  1613.34 29.415  1616.26 22.880  401.486 3.6633 401.920 2.8463 -0.4336548     4.639058  
1 1 1 3  5  22 o 165.302 1.0293 272.237 3.2755  277.184 5.4500  269.440 4.0983  166.469 1.6369 164.135 1.2485 2.333847       2.058686  
1 1 1 3  5  23 o 143.677 0.9641 205.887 2.7285  209.799 4.2628  203.172 3.5514  144.827 1.4717 142.527 1.2459 2.300690       1.928221  
1 1 1 3  5  24 o 167.226 1.0412 279.370 3.3705  281.108 5.5175  278.336 4.2571  167.635 1.6457 166.818 1.2760 0.8175507      2.082419  
1 1 1 3  5  25 o 224.499 1.2981 504.191 5.8275  500.511 8.1575  508.025 8.3278  223.663 1.8236 225.334 1.8479 -1.671066      2.596198  
1 1 1 3  5  26 o 194.565 1.1444 378.667 4.4521  382.549 6.3774  374.977 6.2180  195.537 1.6307 193.594 1.6060 1.943161       2.288757  
1 1 1 3  5  27 o 92.688  0.6902 85.908  1.2791  84.806  1.7862  87.068  1.8326  92.078  0.9699 93.298  0.9821 -1.219559      1.380337  
1 1 1 3  5  28 o 162.568 0.9905 264.456 3.2206  263.891 4.5450  265.025 4.5642  162.394 1.3994 162.742 1.4023 -0.3482971     1.981071  
1 1 1 3  5  29 o 185.222 1.1056 343.288 4.0941  347.424 5.8842  339.407 5.7000  186.301 1.5792 184.143 1.5477 2.158356       2.211176  
1 1 1 3  5  30 o 64.276  0.6604 41.271  0.8482  42.751  1.2329  39.940  1.1687  65.369  0.9430 63.184  0.9249 2.185055       1.320867  
1 1 1 3  5  31 o 150.370 0.9418 226.354 2.8325  225.994 4.0038  226.714 4.0077  150.251 1.3324 150.490 1.3316 -0.2393646     1.883693  
1 1 1 3  5  32 o 70.167  0.7314 49.229  1.0147  49.521  1.5596  49.015  1.3361  70.344  1.1085 69.990  0.9545 0.3536224      1.462861  
1 1 1 3  5  33 o 73.725  0.9868 54.288  1.4521  56.681  2.1377  52.238  1.9786  75.227  1.4209 72.223  1.3698 3.004539       1.973596  
1 1 1 3  5  34 o 21.908  2.2950 5.0985  0.9175  5.5513  1.1502  4.3066  1.5211  23.508  2.4465 20.309  3.8836 3.198971       4.589955  
1 1 1 3  5  35 o 18.884  1.5966 3.4681  0.5926  4.4994  0.9330  2.7706  0.7673  21.164  2.2041 16.604  2.3105 4.560011       3.193172  
1 1 1 3  5  36 o 30.697  1.1753 9.4611  0.7209  9.7208  1.0085  9.1898  1.0310  31.130  1.6199 30.263  1.7034 0.8671303      2.350610  
1 1 1 3  5  37 o 9.3047  2.3968 0.5805  0.6032  0.0969  0.8034  1.2056  0.9133  7.5447  3.1619 11.065  3.6029 -3.520167      4.793589  
1 1 1 3  5  38 o 35.309  0.9511 12.509  0.6714  12.160  0.9531  12.853  0.9459  34.817  1.3688 35.800  1.3211 -0.9829063     1.902283  
1 1 1 3  5  39 o 44.383  0.8310 19.749  0.7374  19.056  1.0348  20.464  1.0512  43.591  1.1869 45.174  1.1635 -1.583252      1.662094  
1 1 1 3  5  40 o 31.850  1.0116 10.192  0.6429  11.165  0.9238  9.2791  0.8953  33.327  1.3859 30.373  1.4739 2.954773       2.023146  
1 1 1 3  5  41 o 9.5541  2.3131 0.8752  0.5355  0.7119  0.7529  1.0424  0.7618  8.9819  3.2518 10.126  3.2904 -1.144407      4.626139  
1 1 1 3  5  42 o 18.634  1.4984 3.5504  0.5574  3.7754  0.7857  3.3226  0.7908  19.243  2.0417 18.025  2.1937 1.217619       2.996790  
1 1 1 3  5  43 o 14.303  1.9652 2.2329  0.5459  2.9349  0.7767  1.5478  0.7673  16.805  2.3110 11.800  3.1793 5.004318       3.930476  
1 1 1 3  5  44 o 39.612  0.8632 15.897  0.6837  15.799  0.9573  16.000  0.9769  39.491  1.2120 39.734  1.2293 -0.2431526     1.726319  
1 1 1 3  5  45 o 8.4640  2.1907 0.6333  0.5120  1.0650  0.7159  0.1815  0.7324  9.8053  3.1899 7.1228  3.0036 2.682540       4.381454  
1 1 1 3  5  46 o 7.2566  2.0556 0.1412  0.5243  0.9155  0.7215  -0.7251 0.7631  9.0535  3.1926 5.4597  2.5901 3.593787       4.111106  
1 1 1 3  5  47 o 16.639  1.7809 3.1524  0.5676  3.7612  0.8026  2.5433  0.8028  18.579  2.1599 14.699  2.8321 3.880136       3.561734  
1 1 1 3  5  48 o 19.967  2.0874 4.7892  0.8332  4.6692  1.1573  4.9183  1.2006  19.730  2.9329 20.205  2.9710 -0.4753857     4.174753  
1 1 1 3  5  49 o 12.687  2.4610 2.4287  0.7278  1.2279  1.1550  3.2196  0.9373  9.4628  3.8594 15.910  3.0547 -6.447531      4.922032  
1 1 1 3  5  50 o 6.9474  2.2017 0.1650  0.6456  -0.2997 0.8821  0.7011  0.9474  6.0404  2.8369 7.8543  3.3677 -1.813896      4.403356  
1 1 1 3  6  0  o 591.001 5.3532 3495.30 63.263  3495.30 63.263  3495.30 63.263  591.001 5.3532 591.001 5.3532 0.000000       0.000000  
1 1 1 3  6  1  o 287.220 1.6015 825.086 9.1997  826.588 13.045  823.601 12.976  287.480 2.2688 286.961 2.2610 0.5198364      3.203038  
1 1 1 3  6  2  o 845.534 9.3823 0.0000  0.0000  ?       ?       7170.54 158.661 ?       ?      845.534 9.3823 ?              ?         
1 1 1 3  6  3  o 230.593 1.4041 529.216 6.3473  519.103 8.1645  544.665 10.091  227.825 1.7918 233.361 2.1622 -5.535797      2.808137  
1 1 1 3  6  4  o 126.261 0.7646 158.586 1.8476  156.579 2.2932  162.299 3.1193  125.129 0.9163 127.393 1.2243 -2.263695      1.529229  
1 1 1 3  6  5  o 119.140 0.8107 141.950 1.9317  141.702 2.7231  142.201 2.7407  119.035 1.1438 119.244 1.1492 -0.2093735     1.621419  
1 1 1 3  6  6  o 263.301 1.4724 693.438 7.7535  694.536 10.987  692.349 10.943  263.509 2.0847 263.094 2.0798 0.4150085      2.944754  
1 1 1 3  6  7  o 63.229  0.5120 39.832  0.6438  41.318  0.9703  38.663  0.8605  64.278  0.7548 62.179  0.6920 2.099232       1.023971  
1 1 1 3  6  8  o 123.964 0.7303 153.638 1.8101  152.015 2.5223  155.361 2.5992  123.289 1.0229 124.638 1.0427 -1.348938      1.460685  
1 1 1 3  6  9  o 205.386 1.1628 421.845 4.7752  425.991 6.8405  417.903 6.6691  206.370 1.6573 204.402 1.6314 1.967682       2.325546  
1 1 1 3  6  10 o 137.261 0.8060 188.318 2.2112  185.499 3.0648  191.378 3.1934  136.190 1.1252 138.331 1.1543 -2.141083      1.611946  
1 1 1 3  6  11 o 121.957 0.8374 148.745 2.0424  149.368 2.9024  148.135 2.8747  122.209 1.1875 121.704 1.1810 0.5056076      1.674762  
1 1 1 3  6  12 o 61.187  0.4790 37.439  0.5862  37.239  0.8268  37.640  0.8313  61.023  0.6775 61.351  0.6775 -0.3276978     0.9580932 
1 1 1 3  6  13 o 115.949 0.7676 134.042 1.7541  136.797 2.7361  132.119 2.2857  116.957 1.1697 114.940 0.9943 2.016258       1.535196  
1 1 1 3  6  14 o 76.611  0.5521 58.681  0.8458  59.210  1.2113  58.178  1.1815  76.947  0.7871 76.274  0.7745 0.6735306      1.104221  
1 1 1 3  6  15 f 139.368 1.0750 194.059 2.9366  195.213 4.6469  193.292 3.7891  139.711 1.6630 139.025 1.3627 0.6868439      2.150066  
1 1 1 3  6  16 o 89.358  1.1945 79.806  2.1334  81.229  3.0819  78.497  2.9563  90.122  1.7098 88.594  1.6685 1.528511       2.389011  
1 1 1 3  6  17 o 475.317 3.4108 2263.80 31.852  2248.81 49.873  2274.13 41.394  473.943 5.2615 476.691 4.3418 -2.747589      6.821572  
1 1 1 3  6  18 o 367.232 2.1406 1339.10 14.995  1382.52 25.550  1316.29 18.520  371.715 3.4368 362.749 2.5528 8.966583       4.281135  
1 1 1 3  6  19 o 140.644 1.0244 196.825 2.5831  200.094 4.9156  195.578 3.0361  141.443 1.7377 139.844 1.0855 1.598404       2.048877  
1 1 1 3  6  20 o 90.114  0.8162 80.685  1.3809  82.734  2.4271  79.705  1.6792  90.953  1.3342 89.275  0.9405 1.678230       1.632382  
1 1 1 3  6  21 o 272.198 1.6064 737.236 8.3783  754.893 14.109  727.618 10.413  274.689 2.5682 269.708 1.9305 4.980621       3.212806  
1 1 1 3  6  22 o 193.385 1.1810 371.088 4.3605  384.023 7.4193  364.263 5.3895  195.931 1.8934 190.838 1.4121 5.092743       2.361935  
1 1 1 3  6  23 o 210.809 1.2703 443.102 5.1558  449.928 8.5707  439.231 6.4542  212.067 2.0207 209.551 1.5400 2.516327       2.540673  
1 1 1 3  6  24 o 49.044  0.7114 24.338  0.6813  22.664  1.0668  25.490  0.8853  47.603  1.1205 50.485  0.8768 -2.881886      1.422790  
1 1 1 3  6  25 o 133.480 0.8799 178.081 2.2764  178.753 3.7127  177.676 2.8816  133.677 1.3887 133.282 1.0810 0.3949585      1.759845  
1 1 1 3  6  26 o 71.850  0.6686 51.761  0.9368  51.060  1.4967  52.212  1.2012  71.448  1.0474 72.252  0.8313 -0.8046646     1.337184  
1 1 1 3  6  27 o 68.440  0.6712 46.629  0.8932  47.795  1.4517  45.919  1.1331  69.123  1.0501 67.757  0.8362 1.366066       1.342332  
1 1 1 3  6  28 o 96.597  0.7390 92.941  1.3806  94.917  2.2731  91.785  1.7379  97.403  1.1668 95.791  0.9071 1.611710       1.477959  
1 1 1 3  6  29 o 162.079 1.0259 263.409 3.2401  260.812 5.1928  265.064 4.1462  161.407 1.6086 162.751 1.2738 -1.344208      2.051873  
1 1 1 3  6  30 o 141.105 0.8990 199.241 2.5364  201.021 3.6390  197.560 3.5371  141.717 1.2839 140.494 1.2588 1.222733       1.798058  
1 1 1 3  6  31 o 55.217  0.6799 30.495  0.7506  29.575  1.0513  31.453  1.0721  54.367  0.9669 56.067  0.9561 -1.699833      1.359755  
1 1 1 3  6  32 o 77.557  0.6840 60.034  1.0592  62.762  1.5539  57.666  1.4477  79.198  0.9810 75.916  0.9535 3.281677       1.368049  
1 1 1 3  6  33 o 59.764  0.9775 35.733  1.1677  37.007  1.6852  34.557  1.6196  60.787  1.3861 58.741  1.3786 2.046021       1.954941  
1 1 1 3  6  34 o 61.662  1.0174 38.086  1.2545  38.142  1.7613  38.029  1.7873  61.709  1.4271 61.616  1.4504 0.9350586E-01  2.034734  
1 1 1 3  6  35 o 125.975 0.8561 158.908 2.1570  159.227 3.0611  158.594 3.0399  126.101 1.2138 125.850 1.2077 0.2503586      1.712256  
1 1 1 3  6  36 o 76.671  0.8418 58.876  1.2907  59.499  1.8354  58.266  1.8156  77.072  1.1907 76.270  1.1902 0.8029633      1.683562  
1 1 1 3  6  37 o 42.294  0.9154 17.896  0.7674  17.674  1.0167  18.190  1.1699  41.996  1.2105 42.592  1.3734 -0.5954285     1.830702  
1 1 1 3  6  38 o 68.570  0.7343 47.098  1.0069  46.169  1.4138  48.053  1.4342  67.885  1.0413 69.256  1.0355 -1.371399      1.468516  
1 1 1 3  6  39 o 32.733  1.0015 10.761  0.6555  10.528  0.9298  10.992  0.9242  32.379  1.4358 33.087  1.3966 -0.7083168     2.002971  
1 1 1 3  6  40 o 37.004  0.9136 13.735  0.6751  12.698  0.9354  14.864  0.9753  35.544  1.3158 38.464  1.2678 -2.919586      1.827210  
1 1 1 3  6  41 o 10.688  2.2854 1.1990  0.5360  0.9673  0.7635  1.4242  0.7526  9.8530  3.2941 11.522  3.1687 -1.669156      4.570755  
1 1 1 3  6  42 o 6.5711  2.0325 -0.1856 0.5211  0.1621  0.7365  -0.5342 0.7374  7.2881  3.0392 5.8541  2.6994 1.433933       4.064908  
1 1 1 3  6  43 f 21.051  1.3221 4.5456  0.5558  4.2081  0.7727  4.9074  0.8000  20.231  1.9097 21.872  1.8289 -1.641153      2.644237  
1 1 1 3  6  44 o 13.702  1.9613 2.0768  0.5278  2.8617  0.7552  1.3272  0.7380  16.526  2.2849 10.879  3.1883 5.646832       3.922530  
1 1 1 3  6  45 o 9.7584  2.2885 1.0579  0.5210  1.0290  0.7276  1.0883  0.7463  9.6452  3.2159 9.8716  3.2568 -0.2263832     4.576952  
1 1 1 3  6  46 o 7.2310  2.1278 0.2770  0.5170  0.5268  0.7232  0.0159  0.7394  7.8367  3.1067 6.6253  2.9083 1.211379       4.255588  
1 1 1 3  6  47 o 8.0777  2.3637 0.4933  0.6003  0.7909  1.0109  0.3313  0.7460  8.9044  3.6177 7.2510  3.0432 1.653401       4.727444  
1 1 1 3  6  48 o 9.6479  2.7742 1.2021  0.8908  1.6640  1.1049  0.3443  1.5058  10.724  3.9337 8.5716  3.9129 2.152427       5.548404  
1 1 1 3  6  49 o 6.7074  2.1587 -0.0717 0.6503  -0.5668 0.9284  0.4052  0.9112  5.9770  2.8456 7.4379  3.2470 -1.460886      4.317468  
1 1 1 3  6  50 o 10.137  2.5047 1.5822  0.6645  0.9418  0.9247  2.2660  0.9555  8.2824  3.4265 11.991  3.6543 -3.709126      5.009454  
1 1 1 3  7  0  o 573.818 4.4986 3294.65 51.620  3294.65 51.620  3294.65 51.620  573.818 4.4986 573.818 4.4986 0.000000       0.000000  
1 1 1 3  7  1  o 154.397 0.8844 238.310 2.7300  241.394 3.9275  235.427 3.7973  155.363 1.2640 153.431 1.2375 1.932053       1.768891  
1 1 1 3  7  2  o 338.320 1.8850 1144.81 12.752  1136.70 17.850  1153.25 18.226  337.098 2.6476 339.542 2.6838 -2.443695      3.769966  
1 1 1 3  7  3  o 327.226 1.8240 1071.07 11.937  1074.48 16.968  1067.74 16.797  327.740 2.5886 326.712 2.5706 1.028137       3.648095  
1 1 1 3  7  4  o 163.178 0.9654 266.007 3.0407  265.198 3.8252  267.397 5.0116  162.843 1.1745 163.512 1.5325 -0.6693726     1.930804  
1 1 1 3  7  5  o 408.163 2.3330 1672.08 18.582  1690.31 23.867  1644.02 29.608  411.027 2.9034 405.298 3.6526 5.728638       4.665957  
1 1 1 3  7  6  o 322.213 1.8487 1041.98 11.622  1053.81 14.926  1023.75 18.523  324.562 2.2993 319.864 2.8954 4.698395       3.697333  
1 1 1 3  7  7  o 114.400 0.7376 131.138 1.6763  133.175 2.2541  128.617 2.5073  115.397 0.9767 113.404 1.1055 1.993279       1.475131  
1 1 1 3  7  8  o 92.241  0.6257 85.096  1.1416  85.132  1.5069  85.048  1.7489  92.264  0.8166 92.218  0.9482 0.4652405E-01  1.251414  
1 1 1 3  7  9  o 106.719 0.6529 113.850 1.3930  115.476 2.0045  112.330 1.9372  107.455 0.9327 105.982 0.9139 1.473511       1.305836  
1 1 1 3  7  10 o 186.422 1.0665 347.203 3.9714  340.216 5.4595  355.055 5.7876  184.433 1.4801 188.411 1.5359 -3.977966      2.132982  
1 1 1 3  7  11 o 237.410 1.3408 563.670 6.3651  568.514 9.1098  559.050 8.8971  238.406 1.9106 236.414 1.8817 1.991913       2.681593  
1 1 1 3  7  12 f 139.732 0.8277 195.244 2.3128  196.504 3.2976  194.024 3.2446  140.175 1.1763 139.288 1.1647 0.8874054      1.655322  
1 1 1 3  7  13 o 408.836 2.2781 1672.11 18.627  1675.50 26.425  1668.76 26.260  409.248 3.2285 408.424 3.2148 0.8240051      4.556150  
1 1 1 3  7  14 o 336.583 2.0381 1131.92 13.545  1125.12 17.765  1141.35 20.932  335.386 2.6484 337.781 3.0985 -2.395111      4.076140  
1 1 1 3  7  15 o 406.812 3.2057 1656.13 26.080  1665.47 37.188  1647.09 36.584  407.939 4.5580 405.685 4.5089 2.253784       6.411390  
1 1 1 3  7  16 o 251.106 1.8341 631.416 9.0486  626.920 14.166  634.514 11.760  250.344 2.8294 251.868 2.3346 -1.524353      3.668210  
1 1 1 3  7  17 o 482.900 2.8970 2337.09 27.805  2302.04 41.546  2365.54 37.422  479.593 4.3313 486.206 3.8483 -6.612915      5.793985  
1 1 1 3  7  18 o 266.401 1.5707 705.480 8.0052  724.844 13.539  695.070 9.9264  269.185 2.5147 263.617 1.8827 5.567535       3.141431  
1 1 1 3  7  19 o 343.605 2.2816 1182.06 14.193  1179.70 26.453  1183.01 16.819  343.321 3.8525 343.890 2.4455 -0.5692749     4.563128  
1 1 1 3  7  20 o 251.824 1.7785 629.040 8.3088  648.737 14.958  620.250 9.9921  254.633 2.9371 249.016 2.0063 5.616745       3.556982  
1 1 1 3  7  21 o 378.866 2.1882 1438.80 16.119  1426.60 25.992  1446.42 20.548  377.524 3.4424 380.207 2.7022 -2.683136      4.376343  
1 1 1 3  7  22 o 243.529 1.4466 591.786 6.7898  599.075 11.250  587.609 8.5156  244.691 2.2988 242.366 1.7568 2.324310       2.893214  
1 1 1 3  7  23 o 139.127 0.8983 193.732 2.4283  193.027 3.9274  194.169 3.0897  138.918 1.4135 139.335 1.1087 -0.4166565     1.796509  
1 1 1 3  7  24 o 176.886 1.0896 312.861 3.7341  313.530 6.0932  312.459 4.7253  177.029 1.7210 176.742 1.3368 0.2872620      2.179148  
1 1 1 3  7  25 o 233.587 1.4005 543.322 6.2773  555.487 10.533  536.622 7.8172  235.582 2.2355 231.592 1.6877 3.990036       2.801074  
1 1 1 3  7  26 o 67.941  0.7046 46.218  0.9524  45.690  1.4172  46.653  1.2862  67.585  1.0485 68.296  0.9416 -0.7107086     1.409254  
1 1 1 3  7  27 o 247.534 1.4781 611.599 7.0439  620.806 11.709  606.376 8.8179  248.944 2.3517 246.124 1.7914 2.820877       2.956261  
1 1 1 3  7  28 o 56.184  0.6839 31.473  0.7464  32.009  1.2141  31.148  0.9463  56.565  1.0732 55.803  0.8479 0.7615204      1.367739  
1 1 1 3  7  29 o 22.535  1.1536 5.0593  0.5057  5.1936  0.8212  4.9773  0.6419  22.772  1.8032 22.299  1.4393 0.4728184      2.307170  
1 1 1 3  7  30 o 81.250  0.7082 65.911  1.1161  66.635  1.8199  65.474  1.4130  81.601  1.1151 80.898  0.8733 0.7030792      1.416396  
1 1 1 3  7  31 o 95.508  0.7540 91.088  1.3977  92.091  2.2752  90.480  1.7714  95.921  1.1860 95.095  0.9314 0.8263550      1.508011  
1 1 1 3  7  32 o 140.650 0.9389 197.854 2.5593  198.936 4.1757  197.203 3.2390  140.936 1.4814 140.363 1.1538 0.5725250      1.877725  
1 1 1 3  7  33 o 51.987  1.2995 27.392  1.3110  25.820  2.0947  28.404  1.6809  50.729  2.0646 53.244  1.5785 -2.514790      2.598901  
1 1 1 3  7  34 o 102.952 0.9960 105.385 1.9901  109.400 3.2601  103.000 2.5126  104.483 1.5601 101.421 1.2387 3.062340       1.992059  
1 1 1 3  7  35 o 36.519  0.9365 13.499  0.6628  12.769  1.0640  13.961  0.8473  35.696  1.4903 37.342  1.1346 -1.645409      1.873064  
1 1 1 3  7  36 o 80.636  0.9142 65.113  1.3950  65.234  2.3996  65.052  1.7146  80.668  1.4873 80.604  1.0636 0.6430054E-01  1.828465  
1 1 1 3  7  37 o 33.979  1.0690 11.646  0.7176  11.173  1.0915  12.006  0.9524  33.358  1.6361 34.600  1.3763 -1.241463      2.137996  
1 1 1 3  7  38 o 10.198  2.3458 1.0357  0.5726  0.4717  0.9244  1.3869  0.7294  8.9150  3.5192 11.482  3.1028 -2.566806      4.691692  
1 1 1 3  7  39 o 22.258  1.4243 5.0088  0.6138  4.9488  0.9990  5.0451  0.7780  22.126  2.2575 22.390  1.7373 -0.2633381     2.848616  
1 1 1 3  7  40 o 21.774  1.4611 4.9551  0.6066  4.2403  0.9787  5.4008  0.7729  20.409  2.3977 23.139  1.6702 -2.729654      2.922108  
1 1 1 3  7  41 o 16.696  1.8780 3.0382  0.5763  2.4529  0.9273  3.4065  0.7356  15.087  3.1733 18.304  2.0095 -3.217244      3.756015  
1 1 1 3  7  42 o 21.474  1.4398 4.8800  0.5911  4.0385  0.9351  5.4403  0.7629  19.796  2.3617 23.153  1.6476 -3.356808      2.879651  
1 1 1 3  7  43 o 8.5628  2.3180 0.6128  0.5423  0.5920  0.8878  0.6252  0.6849  8.7868  3.4551 8.3388  3.0912 0.4480629      4.636071  
1 1 1 3  7  44 o 20.430  1.4547 4.2341  0.5809  4.8402  0.9483  3.8701  0.7349  21.513  2.2040 19.346  1.8992 2.166885       2.909424  
1 1 1 3  7  45 o 8.3056  2.3859 0.5123  0.5821  0.5001  1.0693  0.5174  0.6939  8.7742  3.6606 7.8369  3.0609 0.9373398      4.771744  
1 1 1 3  7  46 o 22.666  1.5053 5.1414  0.6298  6.4961  1.1861  4.6095  0.7432  24.375  2.4330 20.956  1.7733 3.418543       3.010687  
1 1 1 3  7  47 o 8.7914  2.4992 0.6961  0.7260  -0.1243 1.1425  1.2517  0.9403  7.5372  3.4316 10.046  3.6342 -2.508304      4.998353  
1 1 1 3  7  48 f 6.2221  3.0078 -1.0284 1.1404  -1.0284 1.1404  ?       ?       6.2221  3.0078 ?       ?      ?              ?         
1 1 1 3  7  49 o 8.5180  2.3911 0.9063  0.6047  1.1843  0.9270  0.7004  0.7978  9.1727  3.5471 7.8632  3.2075 1.309503       4.782246  
1 1 1 3  8  0  o 48.416  0.5572 23.450  0.5394  23.450  0.5394  23.450  0.5394  48.416  0.5572 48.416  0.5572 -0.000000      0.000000  
1 1 1 3  8  1  o 155.260 0.8942 241.020 2.7761  243.576 3.9793  238.597 3.8747  156.062 1.2749 154.459 1.2543 1.602890       1.788481  
1 1 1 3  8  2  o 329.103 1.8358 1083.53 12.083  1082.56 17.065  1084.52 17.111  328.954 2.5938 329.252 2.5985 -0.2973938     3.671510  
1 1 1 3  8  3  o 361.397 2.0135 1306.75 14.553  1310.42 20.660  1303.13 20.504  361.901 2.8544 360.893 2.8407 1.007416       4.027030  
1 1 1 3  8  4  o 240.500 1.3532 578.400 6.5071  584.543 9.3382  572.602 9.0723  241.740 1.9315 239.260 1.8959 2.480682       2.706472  
1 1 1 3  8  5  o 157.323 0.9799 247.816 3.0601  249.824 4.0936  245.272 4.6070  158.047 1.2950 156.598 1.4710 1.449432       1.959810  
1 1 1 3  8  6  o 145.505 0.9153 212.049 2.6437  214.294 3.5394  209.216 3.9761  146.378 1.2090 144.631 1.3746 1.747238       1.830585  
1 1 1 3  8  7  o 186.331 1.1493 347.416 4.2424  348.290 5.6302  346.267 6.4530  186.606 1.5086 186.057 1.7342 0.5490723      2.298510  
1 1 1 3  8  8  o 376.530 2.1625 1421.40 15.832  1429.53 20.183  1408.38 25.525  377.970 2.6699 375.089 3.4025 2.881042       4.324965  
1 1 1 3  8  9  f 89.743  0.6008 80.767  1.0486  81.519  1.3384  79.574  1.6872  90.286  0.7412 89.201  0.9457 1.084854       1.201591  
1 1 1 3  8  10 o 420.541 2.3406 1769.37 19.680  1751.99 27.434  1787.80 28.249  418.417 3.2783 422.665 3.3418 -4.248169      4.681290  
1 1 1 3  8  11 o 599.042 3.3245 3592.44 39.828  3579.32 56.016  3605.85 56.639  597.939 4.6841 600.146 4.7188 -2.207275      6.648901  
1 1 1 3  8  12 o 227.152 1.2911 515.849 5.8630  522.452 8.4365  509.681 8.1536  228.557 1.8456 225.747 1.8059 2.810120       2.582178  
1 1 1 3  8  13 o 235.938 1.4461 556.793 6.7548  557.058 8.9415  556.441 10.309  236.006 1.8943 235.870 2.1854 0.1356049      2.892130  
1 1 1 3  8  14 o 168.011 1.3786 282.300 4.6320  283.635 6.5945  281.001 6.5077  168.402 1.9580 167.619 1.9412 0.7834625      2.757175  
1 1 1 3  8  15 o 410.811 3.7133 1697.69 26.757  1672.39 52.289  1706.67 31.144  408.619 6.3983 413.003 3.7704 -4.384583      7.426538  
1 1 1 3  8  16 o 188.438 1.2674 355.115 4.7763  356.978 6.8018  353.303 6.7086  188.926 1.8001 187.951 1.7847 0.9747314      2.534859  
1 1 1 3  8  17 o 274.296 1.6148 746.942 8.4524  771.229 14.390  734.150 10.444  277.664 2.5913 270.927 1.9274 6.736847       3.229542  
1 1 1 3  8  18 o 162.235 1.0022 262.020 3.1246  267.578 5.2228  258.922 3.8994  163.566 1.5965 160.904 1.2117 2.662628       2.004307  
1 1 1 3  8  19 o 156.835 1.2228 245.408 3.7392  248.737 6.0176  243.314 4.7724  157.697 1.9080 155.974 1.5299 1.722473       2.445584  
1 1 1 3  8  20 o 368.053 2.5423 1350.56 17.496  1370.77 30.914  1341.03 21.223  370.013 4.1774 366.093 2.8985 3.920227       5.084534  
1 1 1 3  8  21 o 52.232  0.7553 27.217  0.7881  28.765  1.1494  25.844  1.0826  53.630  1.0716 50.834  1.0648 2.795692       1.510659  
1 1 1 3  8  22 o 102.651 0.7725 105.194 1.5647  106.550 2.4261  104.228 2.0474  103.215 1.1752 102.086 1.0028 1.129089       1.544928  
1 1 1 3  8  23 o 182.868 1.1723 333.076 4.2103  342.048 6.6524  327.080 5.4380  184.908 1.7988 180.828 1.5036 4.079819       2.344510  
1 1 1 3  8  24 o 117.289 0.8085 136.912 1.8279  140.138 3.0357  135.077 2.2894  118.364 1.2824 116.214 0.9850 2.150497       1.617012  
1 1 1 3  8  25 o 109.187 0.7748 119.037 1.6374  120.078 2.6830  118.420 2.0669  109.564 1.2244 108.811 0.9498 0.7527161      1.549590  
1 1 1 3  8  26 o 303.552 1.7878 919.638 10.433  935.216 17.405  910.899 13.035  305.482 2.8487 301.623 2.1608 3.859131       3.575523  
1 1 1 3  8  27 o 42.582  0.7479 17.901  0.6181  19.103  1.0186  17.201  0.7776  43.697  1.1656 41.468  0.9376 2.229572       1.495882  
1 1 1 3  8  28 o 24.859  1.0401 6.1207  0.5000  6.4321  0.8287  5.9423  0.6271  25.348  1.6345 24.369  1.2866 0.9793549      2.080131  
1 1 1 3  8  29 f 170.962 1.0756 292.118 3.5544  294.650 5.8426  290.631 4.4786  171.523 1.7031 170.402 1.3141 1.121140       2.151194  
1 1 1 3  8  30 o 27.421  1.0066 7.5822  0.5360  7.2974  0.8603  7.7629  0.6852  26.993  1.5936 27.849  1.2301 -0.8560410     2.013154  
1 1 1 3  8  31 o 147.806 0.9689 218.622 2.7791  219.149 4.5161  218.301 3.5257  147.928 1.5265 147.684 1.1937 0.2440491      1.937768  
1 1 1 3  8  32 o 85.525  0.8452 72.991  1.3108  73.785  2.4440  72.670  1.5530  85.831  1.4237 85.219  0.9112 0.6116333      1.690325  
1 1 1 3  8  33 o 86.463  1.4329 74.974  2.4770  75.684  3.5540  74.304  3.4543  86.859  2.0459 86.068  2.0067 0.7905121      2.865734  
1 1 1 3  8  34 o 52.402  0.8124 27.560  0.8396  27.090  1.2946  27.901  1.1030  52.010  1.2446 52.795  1.0446 -0.7848740     1.624891  
1 1 1 3  8  35 o 66.325  0.7540 44.212  0.9726  43.319  1.5624  44.777  1.2427  65.766  1.1878 66.884  0.9290 -1.117668      1.507957  
1 1 1 3  8  36 o 54.629  0.9400 29.676  0.9708  30.606  1.6847  29.213  1.1879  55.247  1.5247 54.011  1.0997 1.236767       1.879905  
1 1 1 3  8  37 o 51.679  0.8645 26.734  0.8853  27.036  1.3498  26.506  1.1728  51.927  1.2997 51.431  1.1402 0.4956436      1.728917  
1 1 1 3  8  38 o 26.499  1.2228 6.9934  0.6310  7.3652  1.0276  6.7685  0.7994  27.043  1.9000 25.956  1.5399 1.087189       2.445653  
1 1 1 3  8  39 o 40.610  0.9195 16.659  0.7223  16.144  1.1727  16.974  0.9168  40.080  1.4629 41.140  1.1143 -1.059795      1.838940  
1 1 1 3  8  40 o 34.134  1.0080 11.637  0.6660  12.099  1.0983  11.369  0.8376  34.638  1.5855 33.630  1.2454 1.007980       2.016099  
1 1 1 3  8  41 o 23.463  1.4118 6.0778  0.6062  3.9641  0.9553  7.5026  0.7843  19.658  2.4298 27.268  1.4382 -7.609863      2.823556  
1 1 1 3  8  42 f 29.136  1.1125 8.5947  0.6303  8.7259  1.0212  8.5139  0.8011  29.265  1.7447 29.008  1.3809 0.2572041      2.225029  
1 1 1 3  8  43 o 30.406  1.2124 9.2753  0.6728  9.9487  1.2549  9.0035  0.7971  31.024  2.0224 29.788  1.3380 1.236874       2.424890  
1 1 1 3  8  44 o 25.300  1.3762 6.4940  0.6390  7.0087  1.1803  6.2805  0.7601  25.823  2.2854 24.778  1.5338 1.045219       2.752343  
1 1 1 3  8  45 o 33.657  1.0926 11.685  0.7278  11.903  1.1161  11.524  0.9600  33.852  1.6485 33.461  1.4345 0.3909607      2.185248  
1 1 1 3  8  46 o 10.334  2.4390 1.2983  0.5944  1.1577  0.8977  1.4081  0.7933  9.9195  3.5546 10.749  3.3406 -0.8293219     4.878014  
1 1 1 3  8  47 o 9.4736  2.4033 1.0191  0.6734  -0.1381 1.1009  1.7109  0.8512  7.3823  3.3631 11.565  3.4340 -4.182531      4.806525  
1 1 1 3  8  48 o 6.9559  2.2820 -0.2894 0.7720  -0.8021 1.1308  0.1583  1.0565  6.4375  3.0843 7.4743  3.3641 -1.036789      4.564033  
1 1 1 3  8  49 o 10.426  2.3316 1.5874  0.5687  1.1553  0.9306  1.8450  0.7185  9.0621  3.5438 11.790  3.0308 -2.728378      4.663101  
1 1 1 3  9  0  o 152.536 1.2519 232.734 3.8185  232.734 3.8185  232.734 3.8185  152.536 1.2519 152.536 1.2519 -0.000000      0.000000  
1 1 1 3  9  1  o 125.180 0.7432 156.642 1.8597  154.486 2.5843  158.958 2.6783  124.287 1.0397 126.073 1.0622 -1.785904      1.486316  
1 1 1 3  9  2  o 150.316 0.8727 225.969 2.6235  225.006 3.6894  226.954 3.7314  149.993 1.2299 150.640 1.2385 -0.6476593     1.745420  
1 1 1 3  9  3  o 142.593 0.8338 203.281 2.3769  200.918 3.3092  205.800 3.4162  141.737 1.1674 143.448 1.1907 -1.711151      1.667522  
1 1 1 3  9  4  o 184.554 1.0549 340.646 3.8933  342.420 5.5471  338.923 5.4657  185.027 1.4990 184.080 1.4846 0.9468994      2.109760  
1 1 1 3  9  5  o 88.206  0.5681 77.775  1.0018  78.925  1.4406  76.699  1.3942  88.837  0.8108 87.575  0.7960 1.261383       1.136205  
1 1 1 3  9  6  o 304.569 1.7056 927.828 10.386  938.305 14.924  917.989 14.462  306.235 2.4367 302.904 2.3873 3.330139       3.411273  
1 1 1 3  9  7  o 279.647 1.6138 784.822 8.8057  793.769 11.311  771.056 14.030  281.690 2.0077 277.603 2.5271 4.087433       3.227512  
1 1 1 3  9  8  o 288.674 1.6737 833.453 9.3479  832.776 11.807  834.592 15.303  288.532 2.0460 288.815 2.6492 -0.2830811     3.347321  
1 1 1 3  9  9  o 26.271  0.5850 6.9138  0.3065  7.0785  0.4210  6.7280  0.4471  26.605  0.7911 25.938  0.8619 0.6672726      1.169943  
1 1 1 3  9  10 o 198.910 1.1693 397.481 4.5543  404.731 5.8992  386.784 7.1653  201.169 1.4662 196.652 1.8218 4.516495       2.338559  
1 1 1 3  9  11 o 113.358 0.9452 126.216 2.0436  121.215 2.5114  136.017 3.5160  110.095 1.1406 116.621 1.5074 -6.526276      1.890318  
1 1 1 3  9  12 o 459.902 2.6531 2110.62 23.494  2095.86 29.428  2136.56 39.016  457.721 3.2146 462.082 4.2217 -4.360870      5.306266  
1 1 1 3  9  13 o 249.483 1.9910 622.110 9.9253  633.399 14.400  611.894 13.699  251.636 2.8613 247.329 2.7694 4.306290       3.982046  
1 1 1 3  9  14 o 266.941 2.1270 712.063 11.342  727.477 16.522  698.326 15.597  269.668 3.0634 264.214 2.9516 5.454681       4.254021  
1 1 1 3  9  15 o 192.669 1.2920 371.228 4.9779  373.460 7.1037  369.074 6.9776  193.238 1.8381 192.100 1.8161 1.137802       2.583962  
1 1 1 3  9  16 o 289.902 1.7695 840.451 10.150  839.119 13.403  842.244 15.541  289.639 2.3137 290.165 2.6780 -0.5263672     3.539043  
1 1 1 3  9  17 o 303.152 1.7114 918.799 10.370  906.039 14.372  932.656 14.977  300.959 2.3877 305.345 2.4524 -4.386078      3.422821  
1 1 1 3  9  18 o 150.175 0.9351 226.217 2.7403  222.465 4.3665  228.656 3.5197  149.143 1.4639 151.208 1.1639 -2.064667      1.870159  
1 1 1 3  9  19 o 203.749 1.5292 415.140 6.1031  415.864 9.6651  414.660 7.8708  203.890 2.3702 203.607 1.9328 0.2828827      3.058361  
1 1 1 3  9  20 o 183.612 1.1754 336.163 4.2509  343.147 6.6447  331.325 5.5308  185.218 1.7938 182.006 1.5194 3.211975       2.350765  
1 1 1 3  9  21 o 350.907 2.0419 1230.44 13.830  1240.15 22.810  1224.79 17.391  351.959 3.2404 349.854 2.4855 2.104889       4.083848  
1 1 1 3  9  22 o 120.304 0.8115 145.237 1.9062  142.485 3.0309  147.037 2.4518  119.356 1.2697 121.252 1.0111 -1.895622      1.623077  
1 1 1 3  9  23 o 131.672 0.8674 172.905 2.2046  175.339 3.6412  171.497 2.7699  132.398 1.3751 130.946 1.0576 1.451126       1.734813  
1 1 1 3  9  24 o 53.326  0.6736 28.798  0.7023  26.596  1.0929  30.347  0.9165  51.566  1.0597 55.085  0.8319 -3.518932      1.347276  
1 1 1 3  9  25 o 189.220 1.1595 357.477 4.2367  361.263 6.9839  355.272 5.3293  189.996 1.8379 188.444 1.4140 1.552155       2.318920  
1 1 1 3  9  26 o 165.555 1.0356 274.818 3.3414  271.763 5.3512  276.771 4.2779  164.787 1.6237 166.323 1.2860 -1.536072      2.071280  
1 1 1 3  9  27 o 168.427 1.0517 284.868 3.4615  279.242 5.4891  288.582 4.4602  167.027 1.6432 169.826 1.3132 -2.799042      2.103429  
1 1 1 3  9  28 o 66.473  0.6746 44.389  0.8759  43.327  1.3890  45.091  1.1287  65.807  1.0553 67.139  0.8405 -1.331818      1.349156  
1 1 1 3  9  29 o 55.558  0.6912 30.721  0.7464  31.562  1.2151  30.211  0.9458  56.162  1.0818 54.954  0.8605 1.208527       1.382304  
1 1 1 3  9  30 o 90.761  0.7616 82.425  1.3663  82.500  2.0991  82.370  1.7998  90.791  1.1560 90.730  0.9918 0.6130219E-01  1.523163  
1 1 1 3  9  31 o 51.375  0.7273 26.609  0.7292  25.478  1.1530  27.363  0.9414  50.454  1.1426 52.296  0.9001 -1.841564      1.454551  
1 1 1 3  9  32 o 90.961  1.0507 82.834  1.9080  82.061  2.6154  83.713  2.7895  90.512  1.4448 91.410  1.5258 -0.8976135     2.101311  
1 1 1 3  9  33 o 33.718  1.8095 11.436  1.2191  10.909  1.7284  11.957  1.7197  32.940  2.6236 34.495  2.4927 -1.554878      3.618966  
1 1 1 3  9  34 o 25.304  1.1902 6.3631  0.5860  6.6606  0.9552  6.1835  0.7421  25.768  1.8535 24.841  1.4936 0.9264240      2.380421  
1 1 1 3  9  35 o 29.213  1.1065 8.7641  0.6228  7.7066  0.9911  9.4543  0.8007  27.709  1.7885 30.717  1.3033 -3.008654      2.212962  
1 1 1 3  9  36 o 22.353  1.6404 5.0898  0.6975  4.8432  1.1701  5.2258  0.8687  21.901  2.6712 22.804  1.9048 -0.9023933     3.280784  
1 1 1 3  9  37 o 41.502  0.9433 17.282  0.7778  17.211  1.1678  17.339  1.0427  41.418  1.4098 41.586  1.2537 -0.1682091     1.886579  
1 1 1 3  9  38 o 52.343  0.8218 27.519  0.8371  27.272  1.3466  27.674  1.0686  52.134  1.2915 52.551  1.0167 -0.4167976     1.643648  
1 1 1 3  9  39 o 34.497  1.0091 12.004  0.6748  11.804  1.0938  12.128  0.8574  34.240  1.5973 34.754  1.2335 -0.5141563     2.018107  
1 1 1 3  9  40 o 14.760  2.1001 2.4922  0.5807  1.6145  0.9488  3.0180  0.7344  12.290  3.6193 17.230  2.1311 -4.939857      4.200149  
1 1 1 3  9  41 o 53.018  0.9338 28.342  0.9015  28.321  1.6626  28.350  1.0729  52.917  1.5710 53.120  1.0099 -0.2034874     1.867560  
1 1 1 3  9  42 o 23.914  1.4655 5.7499  0.6396  6.2481  1.1957  5.5503  0.7570  24.485  2.4416 23.343  1.6215 1.142426       2.930971  
1 1 1 3  9  43 o 20.400  1.5816 4.4354  0.6290  3.7416  0.9492  4.9787  0.8399  18.832  2.5201 21.968  1.9116 -3.135885      3.163111  
1 1 1 3  9  44 o 12.252  2.3191 1.6618  0.5816  2.2407  0.9063  1.2563  0.7585  13.958  3.2952 10.547  3.2642 3.411694       4.638271  
1 1 1 3  9  45 o 21.150  1.4543 4.7389  0.5968  4.8717  0.9721  4.6586  0.7559  21.232  2.2894 21.068  1.7940 0.1635761      2.908598  
1 1 1 3  9  46 o 13.522  2.1172 2.3712  0.5790  1.3093  0.9189  3.0705  0.7456  10.265  3.6045 16.779  2.2219 -6.513492      4.234343  
1 1 1 3  9  47 o 16.056  2.7596 3.4911  0.8827  2.9428  1.2114  4.1118  1.2888  14.491  4.0337 17.621  3.7670 -3.129517      5.519104  
1 1 1 3  9  48 o 12.043  2.7911 2.0798  0.8026  2.9762  1.2129  1.3815  1.0705  14.130  4.0700 9.9569  3.8205 4.173212       5.582250  
1 1 1 3  9  49 o 7.1433  2.1766 0.1890  0.5572  1.0849  0.9363  -0.3022 0.6933  8.8199  3.5228 5.4667  2.5575 3.353191       4.353280  
1 1 1 3  10 0  o 184.636 1.4959 341.006 5.5232  341.006 5.5232  341.006 5.5232  184.636 1.4959 184.636 1.4959 -0.000000      0.000000  
1 1 1 3  10 1  o 302.697 1.6951 916.735 10.262  915.220 14.479  918.264 14.547  302.446 2.3936 302.948 2.4009 -0.5021362     3.390217  
1 1 1 3  10 2  o 209.864 1.1927 440.405 5.0045  445.565 7.1891  435.553 6.9709  211.056 1.7031 208.672 1.6703 2.383621       2.385491  
1 1 1 3  10 3  f 82.206  0.5483 67.346  0.8988  64.730  1.2161  70.494  1.3342  80.453  0.7558 83.958  0.7946 -3.505440      1.096627  
1 1 1 3  10 4  f 320.720 1.7950 1028.85 11.509  1017.22 16.016  1041.26 16.550  318.849 2.5115 322.591 2.5652 -3.741943      3.589953  
1 1 1 3  10 5  o 264.439 1.4886 699.522 7.8725  697.121 11.082  701.968 11.186  263.981 2.0990 264.897 2.1113 -0.9155273     2.977168  
1 1 1 3  10 6  o 128.059 0.8285 163.736 2.0963  165.749 3.2341  162.277 2.7529  128.736 1.2561 127.382 1.0806 1.353485       1.656944  
1 1 1 3  10 7  o 102.355 0.6474 104.771 1.3254  104.802 1.8742  104.739 1.8745  102.370 0.9154 102.339 0.9158 0.3090668E-01  1.294875  
1 1 1 3  10 8  o 377.477 2.1731 1426.88 15.918  1430.74 20.214  1420.58 25.828  378.174 2.6725 376.780 3.4274 1.394470       4.346214  
1 1 1 3  10 9  o 386.406 2.2292 1492.44 16.649  1488.59 20.987  1498.96 27.346  385.758 2.7202 387.055 3.5325 -1.296661      4.458487  
1 1 1 3  10 10 o 235.921 1.6662 550.515 7.2333  541.190 8.6357  572.436 13.241  232.620 1.8562 239.222 2.7675 -6.602051      3.332366  
1 1 1 3  10 11 o 409.035 2.4686 1670.95 19.911  1656.91 26.014  1690.82 30.939  406.977 3.1961 411.092 3.7630 -4.115112      4.937101  
1 1 1 3  10 12 o 394.738 3.5274 1577.65 24.867  1600.33 29.313  1519.43 46.964  399.941 3.6647 389.534 6.0282 10.40704       7.054743  
1 1 1 3  10 13 o 152.812 1.4773 231.689 3.8810  229.931 4.4569  237.206 7.8939  151.628 1.4697 153.995 2.5631 -2.366776      2.954521  
1 1 1 3  10 14 o 177.053 1.3309 314.852 4.6901  331.181 6.4349  296.347 6.8502  181.972 1.7681 172.133 1.9898 9.838760       2.661841  
1 1 1 3  10 15 o 327.624 2.1262 1073.66 13.930  1065.58 19.495  1082.09 19.911  326.366 2.9867 328.882 3.0270 -2.516235      4.252409  
1 1 1 3  10 16 o 79.429  0.6939 63.080  1.1022  63.780  1.5749  62.408  1.5430  79.860  0.9860 78.997  0.9766 0.8633118      1.387825  
1 1 1 3  10 17 o 354.723 1.9909 1258.78 14.124  1264.65 20.111  1253.08 19.840  355.537 2.8282 353.909 2.8029 1.628754       3.981845  
1 1 1 3  10 18 o 192.464 1.1276 370.391 4.3390  374.055 6.2248  366.928 6.0515  193.389 1.6094 191.539 1.5797 1.850479       2.255133  
1 1 1 3  10 19 o 403.494 2.7518 1636.07 21.135  1609.71 35.748  1650.23 26.206  400.915 4.4584 406.073 3.2268 -5.158600      5.503564  
1 1 1 3  10 20 o 199.315 1.2592 397.525 4.9767  396.366 7.5413  398.418 6.6238  199.054 1.8943 199.577 1.6595 -0.5229950     2.518358  
1 1 1 3  10 21 o 179.272 1.1085 318.665 3.7917  330.737 6.4655  312.337 4.6812  181.830 1.7779 176.714 1.3245 5.116364       2.217022  
1 1 1 3  10 22 o 131.294 0.8641 172.053 2.1940  173.829 3.6035  171.007 2.7657  131.828 1.3667 130.760 1.0575 1.068192       1.728103  
1 1 1 3  10 23 o 79.543  0.6779 62.273  1.0313  66.670  1.7612  59.979  1.2722  81.644  1.0786 77.442  0.8214 4.201889       1.355749  
1 1 1 3  10 24 o 164.767 1.0340 270.575 3.2795  275.352 5.4560  267.872 4.1035  165.892 1.6445 163.642 1.2538 2.249985       2.067905  
1 1 1 3  10 25 o 126.300 0.8490 159.126 2.0724  161.318 3.4124  157.845 2.6085  126.981 1.3437 125.618 1.0383 1.362366       1.698068  
1 1 1 3  10 26 o 106.644 0.7740 113.056 1.5898  116.412 2.6485  111.166 1.9878  107.867 1.2277 105.420 0.9428 2.447289       1.547920  
1 1 1 3  10 27 o 80.138  0.6906 64.467  1.0791  63.233  1.7223  65.265  1.3845  79.502  1.0832 80.775  0.8570 -1.273643      1.381200  
1 1 1 3  10 28 o 56.899  0.6798 32.468  0.7556  32.023  1.2015  32.760  0.9718  56.572  1.0620 57.226  0.8491 -0.6532860     1.359650  
1 1 1 3  10 29 o 9.0867  2.1816 0.7330  0.4633  0.9429  0.7549  0.6061  0.5869  9.9207  3.2756 8.2527  2.8823 1.667990       4.363217  
1 1 1 3  10 30 o 94.371  0.7526 88.435  1.3679  91.643  2.2825  86.637  1.7088  95.687  1.1927 93.054  0.9182 2.632698       1.505195  
1 1 1 3  10 31 o 58.078  0.7179 33.296  0.8053  35.494  1.3429  32.062  1.0063  59.549  1.1276 56.607  0.8889 2.942448       1.435814  
1 1 1 3  10 32 o 25.496  2.2158 6.5540  1.1261  7.2546  1.6085  5.8803  1.5771  26.841  2.9962 24.150  3.2653 2.691261       4.431661  
1 1 1 3  10 33 o 51.930  1.0415 27.019  1.0817  26.666  1.5267  27.374  1.5328  51.589  1.4797 52.271  1.4662 -0.6813202     2.083086  
1 1 1 3  10 34 o 58.808  0.7574 34.897  0.8685  33.337  1.3757  35.931  1.1200  57.699  1.1922 59.918  0.9346 -2.218887      1.514826  
1 1 1 3  10 35 o 54.084  0.7832 29.242  0.8258  29.510  1.3282  29.073  1.0543  54.278  1.2236 53.890  0.9782 0.3875923      1.566487  
1 1 1 3  10 36 o 38.559  1.1065 14.968  0.8067  14.782  1.3847  15.064  0.9925  38.353  1.8052 38.764  1.2802 -0.4111710     2.213043  
1 1 1 3  10 37 o 43.500  0.9305 19.039  0.8032  18.487  1.2042  19.482  1.0779  42.920  1.4028 44.079  1.2227 -1.158669      1.860920  
1 1 1 3  10 38 o 52.308  0.8234 27.279  0.8351  28.085  1.3687  26.801  1.0540  52.903  1.2936 51.713  1.0191 1.189907       1.646751  
1 1 1 3  10 39 o 22.617  1.6668 5.7558  0.6462  4.0371  1.1763  6.4985  0.7733  19.831  2.9658 25.404  1.5219 -5.572493      3.333538  
1 1 1 3  10 40 o 48.790  0.9668 23.979  0.8537  23.990  1.5914  23.975  1.0116  48.720  1.6332 48.859  1.0352 -0.1389580     1.933657  
1 1 1 3  10 41 o 16.498  1.9625 2.9457  0.6122  2.4878  0.9432  3.2791  0.8048  15.117  3.2157 17.879  2.2507 -2.761558      3.925097  
1 1 1 3  10 42 o 33.715  1.0444 11.651  0.6956  10.882  1.0483  12.256  0.9299  32.662  1.6047 34.768  1.3373 -2.106045      2.088871  
1 1 1 3  10 43 o 10.395  2.3428 1.1464  0.5384  1.4586  0.8714  0.9536  0.6847  11.348  3.4960 9.4418  3.1196 1.906503       4.685534  
1 1 1 3  10 44 o 26.344  1.2090 7.2201  0.6138  6.9916  1.0025  7.3571  0.7763  25.887  1.9363 26.801  1.4483 -0.9143562     2.417968  
1 1 1 3  10 45 o 14.096  2.1103 2.2643  0.5651  2.6471  0.9151  2.0284  0.7185  14.936  3.1606 13.256  2.7973 1.680090       4.220670  
1 1 1 3  10 46 o 28.345  1.3274 8.1015  0.6892  9.8364  1.3064  7.4323  0.8113  30.019  2.1759 26.672  1.5209 3.346474       2.654782  
1 1 1 3  10 47 o 10.078  3.0740 1.2028  1.1484  2.1219  1.6970  0.4263  1.5598  11.358  4.6628 8.7985  4.0069 2.559402       6.147956  
1 1 1 3  10 48 o 6.4527  2.1512 -0.4707 0.6218  0.3536  1.1849  -0.7839 0.7304  7.8851  3.5551 5.0204  2.4231 2.864659       4.302322  
1 1 1 3  10 49 o 14.702  2.1509 2.8151  0.5868  3.1911  1.0045  2.6203  0.7230  14.911  3.4366 14.493  2.5874 0.4182396      4.301702  
1 1 1 3  11 0  o 133.767 1.1287 178.985 3.0191  178.985 3.0191  178.985 3.0191  133.767 1.1287 133.767 1.1287 -0.000000      0.000000  
1 1 1 3  11 1  o 106.573 0.6641 113.582 1.4154  113.144 1.9931  114.027 2.0105  106.366 0.9369 106.780 0.9414 -0.4140091     1.328187  
1 1 1 3  11 2  o 45.467  0.4518 20.650  0.4106  19.944  0.5695  21.415  0.5926  44.658  0.6376 46.276  0.6403 -1.617653      0.9036063 
1 1 1 3  11 3  o 353.639 1.9762 1251.30 13.977  1246.20 19.651  1256.53 19.884  352.910 2.7841 354.368 2.8055 -1.458069      3.952479  
1 1 1 3  11 4  o 67.751  0.5072 45.859  0.6868  44.754  0.9505  47.067  0.9936  66.897  0.7104 68.604  0.7241 -1.706894      1.014434  
1 1 1 3  11 5  o 302.902 1.6999 917.820 10.298  915.297 14.507  920.383 14.620  302.482 2.3981 303.321 2.4101 -0.8385925     3.399868  
1 1 1 3  11 6  o 412.687 2.3007 1703.87 18.986  1717.18 27.139  1691.11 26.571  414.264 3.2756 411.111 3.2316 3.153442       4.601422  
1 1 1 3  11 7  o 377.993 2.1105 1429.37 15.955  1426.41 22.493  1432.36 22.634  377.600 2.9785 378.385 2.9909 -0.7853088     4.220999  
1 1 1 3  11 8  o 408.332 2.2772 1667.61 18.592  1651.11 25.931  1685.06 26.670  406.256 3.1915 410.408 3.2492 -4.152374      4.554449  
1 1 1 3  11 9  o 349.347 2.0228 1218.40 13.624  1211.85 17.102  1229.78 22.541  348.078 2.4566 350.616 3.2145 -2.537964      4.045691  
1 1 1 3  11 10 o 59.284  0.7945 34.178  0.8304  33.150  0.9611  37.203  1.6495  57.576  0.8347 60.992  1.3522 -3.416782      1.589078  
1 1 1 3  11 11 o 293.348 2.6285 872.598 13.858  888.002 16.415  834.373 25.858  297.951 2.7546 288.745 4.4776 9.205475       5.257035  
1 1 1 3  11 12 o 185.946 1.7592 332.931 4.9025  326.643 5.3537  365.592 12.202  180.725 1.4812 191.166 3.1914 -10.44150      3.518355  
1 1 1 3  11 13 o 468.621 2.6938 2198.41 24.476  2201.63 31.030  2193.12 39.819  469.110 3.3073 468.133 4.2529 0.9764709      5.387556  
1 1 1 3  11 14 o 72.704  0.7782 51.867  1.0770  49.760  1.3202  56.059  1.8623  70.539  0.9358 74.870  1.2437 -4.330719      1.556456  
1 1 1 3  11 15 o 263.926 1.6198 696.446 8.4527  694.682 11.138  698.844 12.981  263.537 2.1131 264.315 2.4555 -0.7775269     3.239583  
1 1 1 3  11 16 o 217.952 1.2996 475.218 5.4899  475.505 6.9546  474.744 8.9429  218.045 1.5948 217.860 2.0524 0.1848297      2.599194  
1 1 1 3  11 17 o 73.796  0.6554 54.013  0.9332  52.807  1.1680  56.141  1.5518  72.667  0.8037 74.925  1.0356 -2.257744      1.310846  
1 1 1 3  11 18 o 157.218 1.2399 247.854 3.8532  251.487 5.0964  243.006 5.8873  158.569 1.6070 155.867 1.8886 2.702286       2.479750  
1 1 1 3  11 19 o 388.901 2.8114 1518.57 21.567  1539.15 28.360  1490.34 33.212  392.083 3.6166 385.718 4.3052 6.364288       5.622714  
1 1 1 3  11 20 o 120.496 0.8160 144.439 1.8935  148.058 3.1525  142.396 2.3682  121.668 1.2955 119.324 0.9924 2.344460       1.631929  
1 1 1 3  11 21 o 71.409  0.7490 50.696  0.9736  51.731  1.8082  50.273  1.1554  71.917  1.2571 70.901  0.8148 1.016655       1.498075  
1 1 1 3  11 22 o 87.693  0.6922 77.246  1.1857  75.331  1.8801  78.510  1.5278  86.786  1.0832 88.601  0.8622 -1.815216      1.384429  
1 1 1 3  11 23 o 112.982 0.7841 128.249 1.7339  124.838 2.7322  130.548 2.2436  111.716 1.2228 114.248 0.9819 -2.532021      1.568271  
1 1 1 3  11 24 o 64.080  0.6833 40.892  0.8639  42.144  1.3455  40.014  1.1268  64.910  1.0364 63.251  0.8907 1.659111       1.366600  
1 1 1 3  11 25 o 39.070  0.7555 15.039  0.5727  16.201  0.9463  14.367  0.7195  40.242  1.1757 37.898  0.9492 2.343857       1.511081  
1 1 1 3  11 26 o 92.340  0.7226 85.419  1.3005  84.754  2.0844  85.843  1.6642  92.042  1.1323 92.639  0.8982 -0.5970459     1.445283  
1 1 1 3  11 27 o 34.466  0.8335 11.991  0.5560  11.461  0.8983  12.320  0.7078  33.841  1.3272 35.092  1.0085 -1.251106      1.666946  
1 1 1 3  11 28 o 53.581  0.6918 28.570  0.7216  29.388  1.1699  28.068  0.9168  54.193  1.0794 52.968  0.8655 1.225243       1.383520  
1 1 1 3  11 29 o 95.203  0.7737 90.905  1.4623  88.964  2.1933  92.458  1.9621  94.281  1.1632 96.124  1.0206 -1.842987      1.547435  
1 1 1 3  11 30 o 140.482 0.9340 197.611 2.5476  197.418 4.1316  197.730 3.2359  140.408 1.4713 140.557 1.1511 -0.1484985     1.868083  
1 1 1 3  11 31 o 85.864  0.8791 73.517  1.4274  74.735  2.4676  72.904  1.7499  86.380  1.4283 85.348  1.0252 1.031281       1.758171  
1 1 1 3  11 32 o 190.626 2.3085 365.870 8.7898  375.017 12.823  357.763 12.072  192.842 3.3248 188.410 3.2036 4.431992       4.617096  
1 1 1 3  11 33 o 15.051  1.9506 2.3543  0.5507  2.2150  0.9057  2.4360  0.6937  14.531  3.2027 15.572  2.2276 -1.040915      3.901208  
1 1 1 3  11 34 o 32.539  1.0001 10.437  0.6341  11.366  1.0377  9.8839  0.8010  33.668  1.5411 31.409  1.2750 2.258606       2.000168  
1 1 1 3  11 35 o 58.804  0.7754 34.587  0.8869  34.810  1.4341  34.449  1.1286  58.947  1.2164 58.660  0.9619 0.2866020      1.550821  
1 1 1 3  11 36 o 65.354  0.9115 43.102  1.1369  41.879  1.9054  43.778  1.4166  64.603  1.4747 66.105  1.0715 -1.502502      1.822904  
1 1 1 3  11 37 o 56.703  0.9114 32.093  0.9423  32.661  1.7431  31.858  1.1201  57.018  1.5285 56.388  0.9932 0.6298981      1.822874  
1 1 1 3  11 38 o 26.539  1.3793 7.0294  0.6681  7.2948  1.2388  6.9206  0.7934  26.842  2.3075 26.237  1.5119 0.6052761      2.758685  
1 1 1 3  11 39 o 19.881  1.6108 4.1074  0.6246  3.5216  0.9510  4.5519  0.8284  18.563  2.5615 21.200  1.9539 -2.637138      3.221619  
1 1 1 3  11 40 o 28.200  1.1972 8.0762  0.6641  7.9081  1.0311  8.1953  0.8681  27.916  1.8469 28.484  1.5239 -0.5687695     2.394397  
1 1 1 3  11 41 o 11.499  2.1201 1.1792  0.5518  2.6191  0.8931  0.2905  0.7017  15.551  2.9779 7.4472  3.0184 8.103325       4.240149  
1 1 1 3  11 42 o 6.6376  2.0821 -0.1521 0.5403  -0.2045 0.8660  -0.1187 0.6913  6.9325  3.0851 6.3427  2.7970 0.5898075      4.164262  
1 1 1 3  11 43 o 22.998  1.3202 5.4066  0.5925  5.7391  0.9593  5.2016  0.7534  23.490  2.0420 22.506  1.6738 0.9842892      2.640315  
1 1 1 3  11 44 o 27.805  1.1527 7.9287  0.6270  8.3914  1.0073  7.6360  0.8012  28.371  1.7752 27.239  1.4707 1.132290       2.305315  
1 1 1 3  11 45 o 18.744  1.5711 3.7242  0.5758  4.1054  0.9325  3.4893  0.7321  19.388  2.4049 18.099  2.0223 1.288973       3.142210  
1 1 1 3  11 46 o 14.411  2.4796 2.5671  0.6820  2.9432  1.1627  2.3699  0.8420  14.860  3.8733 13.962  3.0970 0.8973589      4.959220  
1 1 1 3  11 47 o 11.580  2.8203 2.0973  0.9492  3.0754  1.1970  0.4396  1.5582  14.468  4.0037 8.6923  3.9732 5.775734       5.640555  
1 1 1 3  11 48 o 13.269  2.2997 2.3320  0.5873  2.6514  0.9824  2.1543  0.7327  13.589  3.5687 12.949  2.9016 0.6398840      4.599432  
1 1 1 3  12 0  o 425.123 3.3501 1808.24 28.480  1808.24 28.480  1808.24 28.480  425.123 3.3501 425.123 3.3501 0.000000       0.000000  
1 1 1 3  12 1  o 337.116 1.8874 1136.81 12.723  1129.19 17.821  1144.73 18.171  335.965 2.6522 338.267 2.6860 -2.302094      3.774729  
1 1 1 3  12 2  o 415.558 2.3166 1727.93 19.253  1726.04 27.188  1729.83 27.269  415.330 3.2730 415.786 3.2792 -0.4553833     4.633155  
1 1 1 3  12 3  o 128.348 0.7797 164.721 2.0011  166.006 2.8581  163.484 2.8027  128.839 1.1092 127.857 1.0960 0.9822006      1.559338  
1 1 1 3  12 4  o 175.781 1.0222 309.021 3.5937  309.191 5.0872  308.852 5.0774  175.829 1.4466 175.733 1.4446 0.9632874E-01  2.044433  
1 1 1 3  12 5  o 244.518 1.3873 597.948 6.7837  594.834 9.5262  601.151 9.6625  243.872 1.9531 245.163 1.9706 -1.291046      2.774530  
1 1 1 3  12 6  o 377.160 2.1074 1422.87 15.895  1431.13 22.659  1414.86 22.304  378.237 2.9953 376.082 2.9653 2.154480       4.214867  
1 1 1 3  12 7  o 208.088 1.1940 432.901 4.9670  438.148 7.1420  427.987 6.9126  209.309 1.7061 206.868 1.6708 2.440796       2.387927  
1 1 1 3  12 8  f 156.721 1.0016 245.257 3.1006  248.006 4.7886  243.273 4.0687  157.476 1.5204 155.967 1.3043 1.508316       2.003235  
1 1 1 3  12 9  o 345.970 3.8707 1197.62 26.783  1197.62 26.783  ?       ?       345.970 3.8707 ?       ?      ?              ?         
1 1 1 3  12 10 o 535.417 4.8707 2866.20 44.997  2860.58 51.840  2883.40 90.613  534.601 4.8485 536.233 8.4490 -1.632263      9.741326  
1 1 1 3  12 11 f 367.911 2.9101 1354.04 21.413  1354.04 21.413  ?       ?       367.911 2.9101 ?       ?      ?              ?         
1 1 1 3  12 12 o 137.626 1.0778 190.452 2.9488  201.863 4.0362  177.388 4.3187  142.072 1.4205 133.180 1.6214 8.892563       2.155587  
1 1 1 3  12 13 o 200.525 1.5169 399.616 5.8800  392.400 7.3863  412.102 9.7157  198.075 1.8645 202.975 2.3933 -4.900696      3.033884  
1 1 1 3  12 14 o 188.927 1.2761 356.857 4.8196  361.456 6.9358  352.562 6.7021  190.103 1.8242 187.751 1.7848 2.352661       2.552139  
1 1 1 3  12 15 o 424.356 2.4358 1808.31 20.196  1832.26 26.017  1771.98 32.037  427.937 3.0398 420.776 3.8069 7.161621       4.871649  
1 1 1 3  12 16 o 191.096 1.1559 365.889 4.2968  368.068 5.4817  362.418 6.9194  191.839 1.4287 190.354 1.8175 1.485245       2.311852  
1 1 1 3  12 17 o 177.188 1.0924 313.351 3.7363  311.513 4.6974  316.516 6.1646  176.486 1.3308 177.890 1.7327 -1.403824      2.184771  
1 1 1 3  12 18 o 204.270 1.5726 410.065 6.1037  394.766 7.4714  440.761 10.583  198.656 1.8805 209.884 2.5212 -11.22786      3.145300  
1 1 1 3  12 19 o 294.005 2.0704 858.526 11.296  847.555 13.593  883.021 20.310  291.042 2.3352 296.968 3.4196 -5.926178      4.140860  
1 1 1 3  12 20 o 176.751 1.2800 308.422 3.9799  304.016 4.6173  321.157 7.8503  174.343 1.3242 179.159 2.1909 -4.816238      2.559975  
1 1 1 3  12 21 o 154.405 0.9501 238.189 2.9307  244.027 4.2678  232.979 4.0316  156.193 1.3662 152.618 1.3208 3.575211       1.900287  
1 1 1 3  12 22 o 135.075 0.8649 182.368 2.3349  185.734 3.3798  179.294 3.2293  136.266 1.2402 133.884 1.2060 2.382111       1.729881  
1 1 1 3  12 23 o 90.580  0.6994 82.059  1.2670  81.549  1.7815  82.581  1.8023  90.295  0.9865 90.865  0.9917 -0.5697327     1.398838  
1 1 1 3  12 24 o 26.388  0.9699 6.9515  0.4976  7.0310  0.8066  6.9026  0.6322  26.507  1.5214 26.268  1.2034 0.2399921      1.939811  
1 1 1 3  12 25 o 44.260  0.7203 19.706  0.6210  19.100  0.9906  20.098  0.7972  43.695  1.1335 44.825  0.8892 -1.130444      1.440682  
1 1 1 3  12 26 o 176.735 1.1034 311.556 3.7559  316.687 6.2394  308.640 4.7036  177.850 1.7541 175.620 1.3392 2.230072       2.206855  
1 1 1 3  12 27 o 60.013  0.6795 36.075  0.7953  35.841  1.2726  36.225  1.0188  59.850  1.0631 60.176  0.8465 -0.3263817     1.358986  
1 1 1 3  12 28 o 33.768  0.8472 11.367  0.5572  11.612  0.9011  11.215  0.7090  34.059  1.3229 33.478  1.0589 0.5811157      1.694488  
1 1 1 3  12 29 o 61.175  0.7031 37.568  0.8374  36.912  1.3426  37.987  1.0714  60.731  1.1053 61.619  0.8694 -0.8870583     1.406252  
1 1 1 3  12 30 o 80.031  0.7198 63.902  1.1187  64.910  1.8208  63.290  1.4178  80.529  1.1305 79.532  0.8913 0.9971924      1.439623  
1 1 1 3  12 31 o 72.567  1.2128 52.602  1.6615  52.245  2.0343  53.317  2.8797  72.225  1.4083 72.908  1.9749 -0.6834793     2.425602  
1 1 1 3  12 32 o 31.288  1.5670 9.1819  0.8854  11.359  1.7351  8.4157  1.0295  33.606  2.5816 28.970  1.7768 4.635462       3.133986  
1 1 1 3  12 33 o 108.017 0.8195 117.285 1.7308  114.579 2.7374  119.088 2.2340  106.960 1.2796 109.074 1.0241 -2.114204      1.638955  
1 1 1 3  12 34 o 90.167  0.8938 81.111  1.4577  82.241  2.7315  80.661  1.7237  90.570  1.5079 89.764  0.9601 0.8054962      1.787643  
1 1 1 3  12 35 o 67.073  0.8775 45.393  1.0747  44.343  1.9630  45.843  1.2842  66.484  1.4763 67.662  0.9490 -1.177948      1.755004  
1 1 1 3  12 36 o 39.332  1.0982 15.351  0.8150  16.085  1.4250  14.994  0.9935  39.997  1.7814 38.668  1.2847 1.329296       2.196301  
1 1 1 3  12 37 o 38.225  0.9898 14.672  0.7479  14.659  1.1481  14.682  0.9857  38.198  1.5029 38.252  1.2884 -0.5410004E-01 1.979521  
1 1 1 3  12 38 o 39.070  0.9648 15.202  0.7447  16.227  1.1617  14.487  0.9702  40.165  1.4462 37.975  1.2774 2.189529       1.929612  
1 1 1 3  12 39 o 24.415  1.3032 6.1918  0.6084  5.4531  0.9849  6.6478  0.7738  23.156  2.1267 25.674  1.5069 -2.518215      2.606417  
1 1 1 3  12 40 o 26.467  1.1754 7.0199  0.6053  7.4196  0.9880  6.7797  0.7659  27.028  1.8277 25.906  1.4783 1.122776       2.350709  
1 1 1 3  12 41 o 28.589  1.1187 8.4100  0.6198  7.9309  0.9925  8.7163  0.7935  27.846  1.7821 29.331  1.3527 -1.485113      2.237308  
1 1 1 3  12 42 o 29.002  1.0961 8.4629  0.6177  9.1067  1.0153  8.0846  0.7783  29.804  1.7033 28.201  1.3799 1.602720       2.192113  
1 1 1 3  12 43 o 21.609  1.3974 4.8993  0.5842  4.6803  0.9410  5.0367  0.7452  21.097  2.2302 22.120  1.6845 -1.022551      2.794847  
1 1 1 3  12 44 o 15.709  1.8828 2.6379  0.5664  3.5218  0.9191  2.0967  0.7192  17.885  2.5696 13.534  2.7527 4.351068       3.765679  
1 1 1 3  12 45 o 8.1611  2.2883 0.5534  0.5476  0.9586  0.8853  0.3022  0.6970  9.2476  3.4958 7.0746  2.9537 2.173035       4.576551  
1 1 1 3  12 46 o 8.4655  2.5393 0.5354  0.7619  0.9374  1.0828  0.1412  1.0722  9.2396  3.7477 7.6914  3.4275 1.548147       5.078628  
1 1 1 3  12 47 o 10.573  2.6684 1.6028  0.7206  1.3421  1.1611  1.7661  0.9190  9.8844  3.9308 11.262  3.6099 -1.377232      5.336870  
1 1 1 3  12 48 o 6.8419  2.0755 0.2537  0.5539  -0.5699 0.9093  0.7397  0.6985  5.8549  2.7957 7.8288  3.0685 -1.973875      4.151086  
1 1 1 3  13 0  o 265.552 2.1245 705.376 11.281  705.376 11.281  705.376 11.281  265.552 2.1245 265.552 2.1245 0.000000       0.000000  
1 1 1 3  13 1  o 405.308 2.2621 1643.19 18.334  1631.62 25.669  1655.23 26.197  403.854 3.1779 406.763 3.2201 -2.909332      4.524227  
1 1 1 3  13 2  o 357.206 1.9998 1276.34 14.287  1273.67 20.147  1279.04 20.263  356.831 2.8231 357.582 2.8333 -0.7517700     3.999663  
1 1 1 3  13 3  o 625.378 3.4712 3914.44 43.416  3907.17 61.248  3921.78 61.551  624.796 4.9014 625.961 4.9165 -1.165833      6.942361  
1 1 1 3  13 4  o 366.616 2.0511 1344.43 15.039  1339.31 21.144  1349.67 21.394  365.911 2.8893 367.322 2.9121 -1.411163      4.102243  
1 1 1 3  13 5  o 145.337 0.9367 211.639 2.7099  206.870 4.0071  215.659 3.6787  143.825 1.3930 146.849 1.2525 -3.024292      1.873341  
1 1 1 3  13 6  o 462.113 3.3224 2136.30 30.059  2132.85 38.725  2141.53 47.679  461.681 4.1939 462.544 5.1540 -0.8628540     6.644728  
1 1 1 3  13 7  o 204.864 1.6585 419.021 6.7811  430.978 9.9696  408.725 9.2504  207.578 2.4014 202.150 2.2880 5.428009       3.316900  
1 1 1 3  13 8  o 504.171 3.9656 2544.88 39.986  2554.76 56.842  2535.20 56.259  505.138 5.6264 503.204 5.5901 1.933594       7.931276  
1 1 1 3  13 9  o 352.595 2.5435 1245.56 17.640  1253.37 22.992  1234.39 27.504  353.956 3.2479 351.233 3.9153 2.723511       5.087081  
1 1 1 3  13 10 o 62.042  0.7478 38.909  0.9053  36.492  1.4235  40.550  1.1730  60.407  1.1783 63.678  0.9211 -3.271381      1.495541  
1 1 1 3  13 11 o 264.618 1.6198 701.229 8.5099  707.514 11.396  693.305 12.795  265.965 2.1423 263.272 2.4300 2.691956       3.239535  
1 1 1 3  13 12 o 132.677 1.0756 172.804 2.7279  165.516 3.3592  186.916 4.6744  128.648 1.3056 136.707 1.7097 -8.059753      2.151157  
1 1 1 3  13 13 o 458.191 2.9529 2101.12 27.056  2115.53 38.634  2087.24 37.902  459.731 4.2018 456.652 4.1500 3.078796       5.905742  
1 1 1 3  13 14 o 249.536 1.4749 622.104 7.1102  620.011 8.9555  625.674 11.695  248.977 1.7985 250.096 2.3381 -1.118500      2.949735  
1 1 1 3  13 15 f 214.378 1.2827 459.874 5.3329  460.505 6.7631  458.836 8.6714  214.577 1.5759 214.178 2.0243 0.3997803      2.565435  
1 1 1 3  13 16 o 260.752 1.5304 682.503 7.7964  691.471 10.042  668.896 12.370  262.925 1.9097 258.578 2.3919 4.346375       3.060727  
1 1 1 3  13 17 o 171.667 1.2795 292.818 4.0876  289.493 4.9318  300.114 7.3058  170.129 1.4494 173.204 2.1090 -3.074860      2.559067  
1 1 1 3  13 18 o 169.476 1.3313 287.765 4.4418  289.820 5.8027  284.856 6.9031  170.214 1.7045 168.738 2.0455 1.475708       2.662597  
1 1 1 3  13 19 f 72.496  0.8248 51.201  1.0872  49.402  1.2812  55.827  2.0546  70.283  0.9115 74.710  1.3750 -4.426353      1.649692  
1 1 1 3  13 20 o 267.174 1.5747 715.900 8.1933  721.415 10.479  707.224 13.143  268.522 1.9512 265.826 2.4720 2.696106       3.149313  
1 1 1 3  13 21 o 121.571 0.8315 148.410 1.9772  150.686 2.5531  144.999 3.1251  122.743 1.0400 120.399 1.2978 2.344635       1.663098  
1 1 1 3  13 22 o 231.080 1.3402 534.063 6.1898  526.284 8.5773  542.517 8.9413  229.327 1.8701 232.833 1.9201 -3.505386      2.680320  
1 1 1 3  13 23 o 191.128 1.1373 365.148 4.3424  373.528 6.3197  357.652 5.9770  193.201 1.6355 189.055 1.5807 4.146027       2.274569  
1 1 1 3  13 24 o 72.302  0.6633 52.262  0.9587  51.434  1.3316  53.153  1.3813  71.708  0.9285 72.895  0.9475 -1.187660      1.326606  
1 1 1 3  13 25 o 59.730  0.6740 35.673  0.8050  36.616  1.1515  34.772  1.1259  60.502  0.9517 58.958  0.9548 1.543701       1.348071  
1 1 1 3  13 26 o 161.449 1.0020 260.877 3.2351  258.979 4.5364  262.841 4.6148  160.852 1.4101 162.046 1.4239 -1.193512      2.003994  
1 1 1 3  13 27 o 51.254  0.7092 26.285  0.7270  25.921  1.0263  26.652  1.0299  50.898  1.0082 51.611  0.9977 -0.7121010     1.418416  
1 1 1 3  13 28 o 92.471  0.7293 85.543  1.3484  86.614  1.9310  84.524  1.8838  93.035  1.0378 91.906  1.0249 1.128593       1.458551  
1 1 1 3  13 29 o 104.372 0.7714 108.863 1.6085  105.792 2.2141  112.295 2.3408  102.816 1.0767 105.927 1.1049 -3.110725      1.542790  
1 1 1 3  13 30 o 14.775  2.2282 2.3908  0.6417  2.9802  0.8360  1.5457  1.0012  17.223  2.4271 12.326  3.7374 4.896675       4.456357  
1 1 1 3  13 31 o 120.410 1.4377 145.987 3.2834  143.719 5.5953  147.178 4.0549  119.633 2.3385 121.187 1.6730 -1.554604      2.875353  
1 1 1 3  13 32 o 12.480  2.7178 1.6074  0.6416  1.0409  1.5825  1.7188  0.7018  12.147  4.6498 12.813  2.8151 -0.6655807     5.435569  
1 1 1 3  13 33 o 103.707 0.9303 107.827 1.7517  107.617 3.2485  107.913 2.0800  103.593 1.5679 103.822 1.0017 -0.2284546     1.860615  
1 1 1 3  13 34 f 28.297  1.2262 8.1611  0.6816  7.1992  1.0272  8.9179  0.9111  26.772  1.9184 29.821  1.5276 -3.048813      2.452338  
1 1 1 3  13 35 o 60.287  0.9257 36.583  1.0614  35.987  1.7983  36.901  1.3148  59.883  1.5015 60.691  1.0832 -0.8070412     1.851440  
1 1 1 3  13 36 o 19.109  1.9207 3.3689  0.6818  5.2656  1.2105  2.4874  0.8252  22.791  2.6557 15.427  2.7757 7.363865       3.841453  
1 1 1 3  13 37 o 30.662  1.0919 9.5224  0.6510  9.1362  1.0398  9.7714  0.8349  30.126  1.7258 31.197  1.3381 -1.070663      2.183807  
1 1 1 3  13 38 o 48.162  0.8372 23.259  0.7836  23.480  1.2708  23.123  0.9954  48.322  1.3149 48.003  1.0368 0.3192368      1.674497  
1 1 1 3  13 39 o 34.897  0.9805 12.263  0.6645  12.332  1.0781  12.220  0.8438  34.944  1.5426 34.850  1.2106 0.9319305E-01  1.960907  
1 1 1 3  13 40 o 22.714  1.3242 5.1362  0.5860  5.7921  0.9643  4.7523  0.7378  23.801  2.0259 21.628  1.7058 2.172682       2.648363  
1 1 1 3  13 41 o 8.8342  2.2646 0.7323  0.5370  0.2400  0.8713  1.0338  0.6818  7.8744  3.2961 9.7940  3.1064 -1.919565      4.529198  
1 1 1 3  13 42 o 16.419  1.8444 2.9987  0.5552  2.5552  0.9079  3.2637  0.7017  15.092  3.1141 17.745  1.9772 -2.653128      3.688716  
1 1 1 3  13 43 o 23.853  1.2707 5.7623  0.5890  6.5360  0.9765  5.3197  0.7385  24.999  1.9530 22.706  1.6262 2.292753       2.541408  
1 1 1 3  13 44 o 11.598  2.2928 1.6389  0.5482  1.4992  0.8877  1.7250  0.6969  11.055  3.5483 12.141  2.9048 -1.086501      4.585637  
1 1 1 3  13 45 o 10.946  2.3175 1.5442  0.5648  1.1108  0.9072  1.8184  0.7217  9.6214  3.5596 12.270  2.9686 -2.648559      4.635027  
1 1 1 3  13 46 o 12.308  2.6849 2.1637  0.7991  3.1047  1.1164  1.1751  1.1443  15.037  3.7264 9.5797  3.8662 5.457114       5.369709  
1 1 1 3  13 47 o 11.106  2.4689 1.8602  0.6614  1.1142  1.1603  2.2193  0.8050  9.1899  3.8223 13.022  3.1261 -3.831953      4.937857  
1 1 1 3  13 48 o 14.526  2.1605 2.6749  0.5895  3.5362  0.9954  2.2095  0.7317  16.091  3.2066 12.960  2.8964 3.130856       4.321037  
1 1 1 3  14 0  o 83.548  0.9700 69.832  1.6203  69.832  1.6203  69.832  1.6203  83.548  0.9700 83.548  0.9700 -0.000000      0.000000  
1 1 1 3  14 1  o 300.402 1.9530 902.102 11.725  888.761 16.229  916.673 16.960  298.081 2.7222 302.723 2.8012 -4.642151      3.906052  
1 1 1 3  14 2  o 370.805 2.6732 1376.42 19.456  1379.53 25.216  1371.84 30.583  371.342 3.3953 370.268 4.1299 1.074615       5.346383  
1 1 1 3  14 3  o 732.094 5.7480 5372.56 84.159  5352.60 118.397 5392.95 119.649 730.726 8.1013 733.463 8.1564 -2.737000      11.49606  
1 1 1 3  14 4  o 479.777 3.7750 2304.34 36.223  2305.49 51.278  2303.19 51.176  479.897 5.3426 479.658 5.3347 0.2387390      7.549966  
1 1 1 3  14 5  o 206.150 1.6707 425.061 6.8880  423.645 9.7099  426.495 9.7726  205.804 2.3590 206.495 2.3663 -0.6910095     3.341322  
1 1 1 3  14 6  o 294.576 2.3438 867.994 13.807  861.491 19.325  874.773 19.732  293.450 3.2927 295.701 3.3365 -2.251678      4.687667  
1 1 1 3  14 7  o 289.731 2.1016 841.369 12.000  849.508 15.724  830.019 18.569  291.421 2.6978 288.041 3.2233 3.379913       4.203262  
1 1 1 3  14 8  f 189.339 1.1945 357.979 4.4642  361.929 6.9116  355.152 5.8477  190.232 1.8166 188.446 1.5516 1.785904       2.389031  
1 1 1 3  14 9  o 132.527 0.8881 175.830 2.3346  177.120 3.1152  174.177 3.5263  133.082 1.1704 131.971 1.3360 1.111511       1.776163  
1 1 1 3  14 10 o 363.293 2.0378 1320.34 14.806  1322.25 20.970  1318.43 20.908  363.555 2.8840 363.031 2.8796 0.5246887      4.075530  
1 1 1 3  14 11 o 482.548 2.9037 2331.65 27.769  2338.68 36.901  2322.47 42.168  483.416 3.8166 481.681 4.3772 1.735199       5.807448  
1 1 1 3  14 12 o 144.704 1.1478 208.414 3.2329  205.135 4.1072  213.754 5.2414  143.217 1.4339 146.190 1.7927 -2.972916      2.295606  
1 1 1 3  14 13 o 67.036  0.7685 45.848  0.9691  47.771  1.1975  42.199  1.6495  69.115  0.8663 64.957  1.2697 4.157967       1.537075  
1 1 1 3  14 14 o 306.237 1.7874 938.644 10.611  940.049 13.450  936.329 17.270  306.556 2.1937 305.918 2.8227 0.6377258      3.574872  
1 1 1 3  14 15 o 305.688 1.7781 938.352 10.624  951.700 13.698  918.206 16.829  308.441 2.2205 302.935 2.7777 5.506744       3.556150  
1 1 1 3  14 16 o 96.441  0.7293 92.498  1.3530  91.153  1.6895  94.902  2.2589  95.471  0.8848 97.412  1.1595 -1.941223      1.458533  
1 1 1 3  14 17 o 81.060  0.8829 66.034  1.4152  68.003  1.8820  63.472  2.1470  82.458  1.1412 79.661  1.3476 2.796562       1.765874  
1 1 1 3  14 18 o 303.803 2.1364 916.670 12.036  904.839 14.474  943.188 21.670  300.708 2.4067 306.899 3.5305 -6.191101      4.272770  
1 1 1 3  14 19 o 146.681 0.9427 215.744 2.6942  217.628 3.4496  212.798 4.3142  147.508 1.1693 145.854 1.4789 1.654144       1.885333  
1 1 1 3  14 20 o 149.314 1.1272 219.407 2.9450  215.661 3.4046  230.540 5.8695  146.838 1.1593 151.789 1.9334 -4.951294      2.254369  
1 1 1 3  14 21 o 112.218 0.8001 125.844 1.7383  125.496 2.1965  126.426 2.8437  112.015 0.9805 112.422 1.2647 -0.4070206     1.600259  
1 1 1 3  14 22 o 105.417 0.7805 110.207 1.5779  107.885 1.9598  114.487 2.6606  103.856 0.9435 106.978 1.2435 -3.121941      1.560965  
1 1 1 3  14 23 f 34.453  0.8544 11.859  0.5844  11.739  0.7787  12.014  0.8843  34.255  1.1366 34.652  1.2760 -0.3975830     1.708778  
1 1 1 3  14 24 o 54.632  0.6777 29.834  0.7402  28.918  1.0306  30.810  1.0638  53.766  0.9584 55.498  0.9584 -1.731373      1.355387  
1 1 1 3  14 25 o 142.000 0.9088 201.615 2.5789  197.766 3.5639  205.845 3.7363  140.580 1.2676 143.420 1.3026 -2.839905      1.817540  
1 1 1 3  14 26 o 29.242  0.9383 8.5631  0.5483  9.0142  0.7774  8.1166  0.7734  30.010  1.2953 28.475  1.3580 1.534742       1.876682  
1 1 1 3  14 27 o 53.743  0.6999 28.897  0.7522  28.617  1.0570  29.184  1.0708  53.479  0.9882 54.007  0.9913 -0.5272636     1.399777  
1 1 1 3  14 28 o 116.608 0.8116 135.977 1.8915  138.869 2.7372  133.334 2.6168  117.793 1.1619 115.424 1.1336 2.369019       1.623247  
1 1 1 3  14 29 o 57.954  0.8346 33.622  0.9673  33.409  1.3651  33.837  1.3710  57.770  1.1815 58.138  1.1791 -0.3686638     1.669176  
1 1 1 3  14 30 o 110.389 1.4084 120.922 2.9395  118.316 3.5921  126.205 5.1145  108.660 1.6529 112.118 2.2809 -3.458427      2.816819  
1 1 1 3  14 31 o 86.618  1.5204 0.0000  0.0000  ?       ?       75.183  2.6338  ?       ?      86.618  1.5204 ?              ?         
1 1 1 3  14 32 f 34.862  1.0389 12.130  0.7185  11.813  0.9517  12.550  1.0957  34.338  1.3858 35.385  1.5483 -1.046715      2.077895  
1 1 1 3  14 33 o 123.899 0.9426 154.154 2.3217  157.078 3.1333  150.593 3.4574  125.220 1.2511 122.579 1.4103 2.641281       1.885239  
1 1 1 3  14 34 o 33.762  1.0366 11.443  0.6990  10.732  0.9866  12.160  0.9905  32.705  1.5083 34.819  1.4224 -2.113400      2.073269  
1 1 1 3  14 35 o 59.813  0.9184 35.870  1.0982  36.254  1.5772  35.507  1.5302  60.122  1.3117 59.503  1.2858 0.6190758      1.836746  
1 1 1 3  14 36 o 18.798  2.0235 3.7542  0.7101  2.5258  1.0073  4.9676  1.0011  15.424  3.3588 22.172  2.2576 -6.747938      4.047001  
1 1 1 3  14 37 o 43.962  0.8744 19.397  0.7685  20.095  1.1005  18.732  1.0736  44.735  1.2301 43.189  1.2430 1.545677       1.748706  
1 1 1 3  14 38 o 24.461  1.2920 6.0565  0.6320  5.9441  0.8895  6.1712  0.8982  24.231  1.8355 24.692  1.8187 -0.4613647     2.583999  
1 1 1 3  14 39 o 40.830  0.9074 16.799  0.7406  17.490  1.0512  16.117  1.0435  41.669  1.2614 39.991  1.3047 1.678566       1.814748  
1 1 1 3  14 40 o 13.146  2.1935 1.9095  0.5681  2.0157  0.8030  1.8031  0.8037  13.535  3.0410 12.758  3.1619 0.7770023      4.386909  
1 1 1 3  14 41 o 23.160  1.3466 5.5596  0.6153  6.6608  0.8777  4.4956  0.8628  25.491  1.7216 20.829  2.0712 4.662424       2.693295  
1 1 1 3  14 42 o 22.773  1.3139 5.3644  0.5984  5.4584  0.8484  5.2713  0.8441  22.976  1.8462 22.569  1.8699 0.4067612      2.627780  
1 1 1 3  14 43 o 13.430  2.1517 2.1096  0.5661  2.3989  0.8059  1.8278  0.7953  14.453  2.8902 12.407  3.1885 2.046310       4.303420  
1 1 1 3  14 44 o 25.651  1.2403 6.9106  0.6360  6.7077  0.8853  7.1271  0.9144  25.263  1.7521 26.038  1.7559 -0.7749977     2.480505  
1 1 1 3  14 45 o 18.638  2.0458 4.1233  0.7202  3.1078  1.0243  5.1158  1.0127  15.800  3.3442 21.477  2.3576 -5.677551      4.091690  
1 1 1 3  14 46 o 7.6076  2.3971 0.2694  0.7319  0.3560  0.9530  0.1448  1.1426  7.5849  3.3159 7.6302  3.4627 -0.4531384E-01 4.794265  
1 1 1 3  14 47 o 8.2150  2.3180 0.7993  0.6124  0.2245  0.9483  1.2105  0.8021  7.1194  3.1966 9.3106  3.3578 -2.191191      4.636050  
1 1 1 3  15 0  o 401.444 4.4817 1612.81 35.973  1612.81 35.973  1612.81 35.973  401.444 4.4817 401.444 4.4817 -0.000000      0.000000  
1 1 1 3  15 1  o 345.655 2.7370 1195.34 18.919  1187.60 26.508  1203.37 27.010  344.516 3.8471 346.793 3.8942 -2.277344      5.474024  
1 1 1 3  15 2  o 384.102 3.0337 1476.21 23.302  1487.04 33.304  1465.83 32.614  385.480 4.3198 382.725 4.2607 2.754700       6.067490  
1 1 1 3  15 3  o 346.774 2.5115 1202.05 17.041  1197.97 21.917  1208.29 27.098  346.049 3.1668 347.500 3.8989 -1.450836      5.022963  
1 1 1 3  15 4  o 301.993 2.2000 910.721 12.976  904.841 16.621  919.899 20.766  300.760 2.7632 303.227 3.4241 -2.467285      4.399978  
1 1 1 3  15 5  o 446.582 2.6888 1996.76 23.805  1986.18 36.086  2004.91 31.675  445.516 4.0499 447.648 3.5379 -2.131409      5.377637  
1 1 1 3  15 6  o 157.219 1.0187 247.733 3.1872  252.953 4.3229  241.515 4.7178  159.039 1.3591 155.400 1.5179 3.638641       2.037449  
1 1 1 3  15 7  o 253.156 1.4439 640.997 7.3107  641.832 10.358  640.169 10.320  253.320 2.0445 252.992 2.0396 0.3283691      2.887854  
1 1 1 3  15 8  o 205.473 1.2839 423.128 5.2564  433.397 7.1802  411.268 7.7159  208.167 1.7246 202.780 1.9025 5.387299       2.567880  
1 1 1 3  15 9  o 226.505 1.3056 512.283 5.9037  499.898 8.0698  526.545 8.6595  223.565 1.8048 229.445 1.8871 -5.879456      2.611188  
1 1 1 3  15 10 o 154.234 1.0094 238.054 3.0874  239.038 4.1122  236.783 4.6740  154.601 1.3300 153.868 1.5188 0.7331238      2.018816  
1 1 1 3  15 11 o 385.274 2.4936 1485.42 19.214  1483.19 27.126  1487.66 27.221  384.985 3.5230 385.563 3.5300 -0.5779724     4.987231  
1 1 1 3  15 12 o 236.754 1.4682 561.570 6.9102  552.207 10.312  569.203 9.3100  234.956 2.1944 238.552 1.9513 -3.595566      2.936491  
1 1 1 3  15 13 o 86.977  0.7264 75.402  1.2479  74.094  1.6339  77.233  1.9332  86.075  0.9491 87.879  1.0999 -1.803886      1.452794  
1 1 1 3  15 14 o 128.367 0.8548 164.542 2.1197  163.809 2.6684  165.795 3.4894  127.982 1.0425 128.752 1.3551 -0.7699738     1.709684  
1 1 1 3  15 15 o 77.460  0.7388 59.923  1.1422  58.798  1.5587  61.228  1.6785  76.676  1.0164 78.244  1.0726 -1.567635      1.477696  
1 1 1 3  15 16 o 70.985  0.8231 50.399  1.0986  50.404  1.3418  50.388  1.9135  70.992  0.9450 70.978  1.3480 0.1426697E-01  1.646253  
1 1 1 3  15 17 o 305.605 2.1266 936.174 12.288  938.815 15.104  931.002 21.134  306.295 2.4656 304.914 3.4656 1.380219       4.253189  
1 1 1 3  15 18 o 125.786 0.8903 158.576 2.2351  165.406 3.1082  151.262 3.2165  128.597 1.2085 122.974 1.3078 5.623291       1.780685  
1 1 1 3  15 19 o 116.967 0.8156 136.652 1.8446  136.103 2.3259  137.583 3.0284  116.654 0.9969 117.280 1.2911 -0.6261673     1.631205  
1 1 1 3  15 20 o 200.950 1.2237 404.838 4.7831  407.494 6.1032  400.611 7.7005  201.820 1.5121 200.080 1.9244 1.739441       2.447330  
1 1 1 3  15 21 o 40.659  0.8166 16.330  0.6591  14.898  0.8698  18.261  1.0101  38.592  1.1270 42.726  1.1821 -4.134308      1.633216  
1 1 1 3  15 22 o 85.983  0.7181 73.553  1.1906  72.470  1.4914  75.456  1.9768  85.119  0.8761 86.848  1.1381 -1.728958      1.436234  
1 1 1 3  15 23 o 29.747  0.9329 8.8214  0.5391  8.7182  0.6832  8.9915  0.8775  29.520  1.1573 29.975  1.4637 -0.4550228     1.865888  
1 1 1 3  15 24 o 59.847  0.6687 35.830  0.8004  35.844  1.1303  35.816  1.1337  59.859  0.9441 59.836  0.9474 0.2288437E-01  1.337496  
1 1 1 3  15 25 o 139.400 0.8975 194.472 2.5020  195.897 3.5650  193.089 3.5122  139.902 1.2741 138.897 1.2643 1.005356       1.794969  
1 1 1 3  15 26 o 53.405  0.6988 28.516  0.7460  27.414  1.0401  29.683  1.0706  52.343  0.9935 54.467  0.9828 -2.123787      1.397508  
1 1 1 3  15 27 o 100.308 0.8166 100.816 1.6206  99.905  2.4744  101.501 2.1445  99.904  1.2384 100.711 1.0647 -0.8074722     1.633128  
1 1 1 3  15 28 o 35.399  0.9705 12.603  0.6811  12.100  1.0223  13.004  0.9132  34.758  1.4705 36.041  1.2670 -1.282677      1.941054  
1 1 1 3  15 29 o 53.382  0.9167 28.696  0.9235  29.030  1.1354  28.042  1.5874  53.856  1.0541 52.908  1.5002 0.9483604      1.833465  
1 1 1 3  15 30 o 52.976  1.2877 28.517  1.3366  26.022  2.0575  30.338  1.7581  50.928  2.0200 55.023  1.5976 -4.095360      2.575379  
1 1 1 3  15 31 o 45.637  0.9626 20.858  0.8783  21.581  1.2512  20.155  1.2333  46.417  1.3478 44.856  1.3748 1.561012       1.925208  
1 1 1 3  15 32 o 79.097  0.7484 62.613  1.1833  61.683  1.6428  63.616  1.7059  78.488  1.0465 79.706  1.0701 -1.217430      1.496799  
1 1 1 3  15 33 o 23.842  1.3236 5.7080  0.6309  5.4909  0.8844  5.9330  0.9003  23.380  1.8913 24.305  1.8522 -0.9251728     2.647195  
1 1 1 3  15 34 o 25.169  1.3748 6.4615  0.6786  5.8514  1.0385  6.9160  0.8965  24.101  2.1545 26.238  1.7083 -2.136570      2.749618  
1 1 1 3  15 35 o 84.624  0.8994 71.807  1.5219  69.850  2.1267  73.861  2.1789  83.443  1.2744 85.806  1.2697 -2.363281      1.798897  
1 1 1 3  15 36 o 33.708  1.1080 11.406  0.7419  11.261  0.9904  11.592  1.1200  33.474  1.4794 33.943  1.6498 -0.4688797     2.215912  
1 1 1 3  15 37 o 27.059  1.1972 7.3935  0.6465  8.0367  0.9213  6.7698  0.9073  28.228  1.6320 25.890  1.7521 2.337179       2.394436  
1 1 1 3  15 38 o 23.194  1.3806 5.4944  0.6286  4.2280  0.8732  6.8564  0.9056  20.367  2.1438 26.020  1.7402 -5.653227      2.761150  
1 1 1 3  15 39 o 22.365  1.3831 5.1397  0.6117  6.0130  0.8657  4.2688  0.8645  24.314  1.7802 20.415  2.1172 3.898972       2.766165  
1 1 1 3  15 40 o 28.561  1.1238 8.3131  0.6416  8.1303  0.8895  8.5115  0.9264  28.239  1.5749 28.883  1.6037 -0.6442490     2.247662  
1 1 1 3  15 41 o 13.302  2.1557 1.9886  0.5623  2.1110  0.7932  1.8651  0.7972  13.752  2.9684 12.852  3.1268 0.9002256      4.311466  
1 1 1 3  15 42 o 6.1430  1.9772 -0.4488 0.5489  0.0404  0.7819  -0.9239 0.7706  6.9685  3.0247 5.3175  2.5473 1.650969       3.954466  
1 1 1 3  15 43 o 31.350  1.0725 10.186  0.6722  10.499  0.9523  9.8743  0.9491  31.846  1.4951 30.854  1.5380 0.9926338      2.144970  
1 1 1 3  15 44 o 7.0637  2.0606 -0.1724 0.5683  1.0104  0.8021  -1.3645 0.8053  9.2669  3.3562 4.8605  2.3919 4.406349       4.121292  
1 1 1 3  15 45 o 18.279  3.3681 4.2427  1.1851  4.2427  1.1851  ?       ?       18.279  3.3681 ?       ?      ?              ?         
1 1 1 3  15 46 o 6.5814  2.1299 -0.3626 0.6644  0.4687  0.9429  -1.1823 0.9362  7.7500  3.3421 5.4128  2.6412 2.337163       4.259752  
1 1 1 3  15 47 o 9.4859  2.1840 1.1311  0.5712  0.1277  0.8083  2.1321  0.8073  6.5581  2.9476 12.414  3.2235 -5.855477      4.367993  
1 1 1 3  16 0  o 719.686 5.6493 5184.05 81.303  5184.05 81.303  5184.05 81.303  719.686 5.6493 719.686 5.6493 0.000000       0.000000  
1 1 1 3  16 1  o 532.822 2.9660 2841.15 31.606  2834.78 44.560  2847.60 44.838  532.222 4.1862 533.422 4.2028 -1.200500      5.931988  
1 1 1 3  16 2  o 299.920 1.6952 899.742 10.168  901.401 14.417  898.099 14.343  300.195 2.4013 299.645 2.3934 0.5500488      3.390374  
1 1 1 3  16 3  f 373.153 2.0916 1392.99 15.610  1391.49 22.044  1394.49 22.107  372.952 2.9554 373.354 2.9606 -0.4023132     4.183233  
1 1 1 3  16 4  o 370.584 2.0784 1373.87 15.404  1371.64 21.736  1376.12 21.834  370.282 2.9350 370.885 2.9435 -0.6035767     4.156734  
1 1 1 3  16 5  o 212.688 1.2327 452.218 5.2410  446.031 7.2811  458.870 7.5498  211.179 1.7239 214.196 1.7624 -3.017120      2.465331  
1 1 1 3  16 6  o 306.975 1.7352 942.529 10.652  936.645 14.931  948.628 15.201  306.000 2.4397 307.950 2.4680 -1.950134      3.470320  
1 1 1 3  16 7  o 295.905 1.6768 875.856 9.9232  877.831 14.068  873.901 14.000  296.237 2.3744 295.574 2.3682 0.6634827      3.353536  
1 1 1 3  16 8  o 204.230 1.1915 416.955 4.8641  423.267 7.0130  411.103 6.7521  205.718 1.7045 202.741 1.6652 2.976944       2.382903  
1 1 1 3  16 9  o 240.797 1.4937 580.104 7.1231  580.869 9.4396  579.092 10.855  240.986 1.9585 240.608 2.2558 0.3777924      2.987381  
1 1 1 3  16 10 o 109.862 0.9881 118.931 2.0719  114.977 2.5516  126.585 3.5501  107.223 1.1898 112.501 1.5778 -5.278778      1.976157  
1 1 1 3  16 11 o 106.573 0.7941 113.724 1.6800  112.439 2.5275  114.740 2.2487  106.032 1.1919 107.113 1.0497 -1.080803      1.588190  
1 1 1 3  16 12 o 142.536 0.9603 203.279 2.7127  203.835 3.6037  202.552 4.1206  142.762 1.2621 142.310 1.4478 0.4527435      1.920674  
1 1 1 3  16 13 o 277.363 1.5826 769.569 8.7782  764.992 12.312  774.302 12.520  276.525 2.2261 278.201 2.2501 -1.676239      3.165205  
1 1 1 3  16 14 o 330.536 2.0197 1092.53 13.193  1087.39 17.349  1099.59 20.314  329.635 2.6316 331.437 3.0645 -1.801697      4.039372  
1 1 1 3  16 15 o 82.126  0.8611 65.491  1.2863  62.903  1.5151  72.172  2.4344  79.307  0.9552 84.944  1.4329 -5.637192      1.722129  
1 1 1 3  16 16 o 147.227 1.1475 214.918 3.1286  211.853 3.7567  221.856 5.6518  145.537 1.2906 148.916 1.8977 -3.379135      2.294955  
1 1 1 3  16 17 o 243.636 1.4594 591.846 6.8324  586.460 8.5304  601.483 11.411  242.115 1.7616 245.156 2.3273 -3.040970      2.918864  
1 1 1 3  16 18 o 208.971 1.2644 437.798 5.1423  440.782 6.5681  433.073 8.2657  209.906 1.5645 208.036 1.9866 1.869583       2.528710  
1 1 1 3  16 19 o 199.308 1.2185 397.287 4.7002  396.742 5.9382  398.200 7.6911  199.140 1.4910 199.476 1.9278 -0.3359680     2.437097  
1 1 1 3  16 20 o 164.979 1.0435 272.079 3.3310  271.345 4.2054  273.315 5.4569  164.692 1.2768 165.266 1.6509 -0.5741577     2.087022  
1 1 1 3  16 21 o 96.052  0.7457 92.275  1.3901  92.222  1.7641  92.360  2.2579  96.020  0.9186 96.084  1.1750 -0.6377411E-01 1.491439  
1 1 1 3  16 22 o 84.857  0.7167 72.474  1.1869  74.143  1.5298  69.950  1.8812  86.095  0.8884 83.618  1.1249 2.476677       1.433399  
1 1 1 3  16 23 o 46.903  0.7437 21.906  0.6748  21.611  0.8494  22.410  1.1110  46.480  0.9138 47.326  1.1738 -0.8461037     1.487498  
1 1 1 3  16 24 o 129.437 0.9287 167.571 2.3773  168.484 3.6497  166.898 3.1331  129.735 1.4066 129.139 1.2131 0.5953064      1.857426  
1 1 1 3  16 25 o 71.589  0.7405 51.577  1.0530  48.163  1.5507  54.499  1.4344  69.374  1.1176 73.803  0.9718 -4.429131      1.481030  
1 1 1 3  16 26 o 138.064 0.9749 190.853 2.6622  190.806 4.0798  190.888 3.5132  138.036 1.4778 138.091 1.2721 -0.5451965E-01 1.949885  
1 1 1 3  16 27 o 59.709  0.7569 35.665  0.8933  35.589  1.1759  35.768  1.3735  59.637  0.9859 59.780  1.1488 -0.1427803     1.513837  
1 1 1 3  16 28 o 99.873  1.1936 99.396  1.9094  99.012  2.1338  100.936 4.2773  99.459  1.0727 100.286 2.1326 -0.8265076     2.387156  
1 1 1 3  16 29 o 50.786  1.2638 25.824  1.2836  25.824  1.2836  ?       ?       50.786  1.2638 ?       ?      ?              ?         
1 1 1 3  16 30 o 62.279  1.1574 38.393  1.2795  39.950  2.4870  37.833  1.4922  63.091  1.9709 61.466  1.2138 1.625153       2.314725  
1 1 1 3  16 31 o 64.174  0.7401 41.210  0.9497  42.309  1.3612  40.168  1.3256  65.007  1.0470 63.341  1.0464 1.666111       1.480215  
1 1 1 3  16 32 o 35.970  0.9538 12.964  0.6861  13.289  0.9756  12.646  0.9650  36.417  1.3395 35.524  1.3582 0.8924980      1.907631  
1 1 1 3  16 33 o 55.573  0.7831 30.941  0.8704  30.836  1.2271  31.048  1.2349  55.478  1.1059 55.669  1.1091 -0.1907654     1.566258  
1 1 1 3  16 34 o 22.354  1.4602 5.0578  0.6437  4.0305  0.8965  6.1510  0.9248  19.985  2.2430 24.723  1.8704 -4.737770      2.920495  
1 1 1 3  16 35 o 9.9658  2.6057 0.8102  0.6892  0.9048  0.9807  0.7180  0.9688  10.241  3.7108 9.6909  3.6589 0.5498495      5.211325  
1 1 1 3  16 36 o 82.467  0.7826 68.231  1.2904  67.489  1.8024  69.011  1.8483  82.010  1.0989 82.925  1.1145 -0.9158401     1.565110  
1 1 1 3  16 37 o 34.053  1.0153 11.691  0.6906  12.472  0.9817  10.926  0.9715  35.187  1.3950 32.920  1.4756 2.266788       2.030636  
1 1 1 3  16 38 o 59.202  0.7939 35.255  0.9396  35.308  1.3098  35.199  1.3486  59.253  1.1053 59.151  1.1400 0.1022263      1.587837  
1 1 1 3  16 39 f 30.356  1.0746 9.3605  0.6523  9.1552  0.9149  9.5728  0.9304  30.017  1.5239 30.696  1.5155 -0.6796646     2.149232  
1 1 1 3  16 40 o 30.796  1.0690 9.6640  0.6583  9.4842  0.9208  9.8519  0.9415  30.504  1.5092 31.087  1.5143 -0.5837383     2.137965  
1 1 1 3  16 41 o 22.594  1.3560 5.2953  0.6098  5.9623  0.8726  4.6586  0.8526  24.027  1.8158 21.161  2.0145 2.866045       2.712038  
1 1 1 3  16 42 o 33.132  1.0383 11.315  0.6874  11.973  0.9802  10.677  0.9641  34.101  1.4372 32.162  1.4989 1.939564       2.076615  
1 1 1 3  16 43 o 26.165  1.2231 7.1806  0.6400  7.1273  0.9095  7.2329  0.9007  26.058  1.7451 26.272  1.7143 -0.2141933     2.446248  
1 1 1 3  16 44 o 18.536  2.1245 4.0694  0.7586  4.1289  1.0070  3.9913  1.1536  19.071  2.6400 18.002  3.3293 1.068804       4.249022  
1 1 1 3  16 45 o 9.1632  2.4805 0.5605  0.7248  2.2687  1.1488  -0.5692 0.9343  12.237  4.0408 6.0891  2.8779 6.148151       4.960902  
1 1 1 3  16 46 o 13.945  2.4095 2.7180  0.6765  2.1670  0.9513  3.2818  0.9623  12.114  3.6370 15.776  3.1615 -3.661650      4.819016  
1 1 1 3  16 47 f 10.195  2.3457 1.5600  0.5766  2.0727  0.8185  1.0549  0.8124  11.869  3.3194 8.5208  3.3153 3.348516       4.691449  
1 1 1 3  17 0  o 101.571 0.9976 103.199 2.0261  103.199 2.0261  103.199 2.0261  101.571 0.9976 101.571 0.9976 0.000000       0.000000  
1 1 1 3  17 1  o 523.169 2.9149 2739.29 30.496  2723.44 42.770  2755.68 43.496  521.632 4.0996 524.706 4.1448 -3.074036      5.829775  
1 1 1 3  17 2  o 340.073 1.9152 1156.56 13.021  1143.37 18.126  1170.63 18.717  338.072 2.6808 342.075 2.7358 -4.003754      3.830327  
1 1 1 3  17 3  o 445.736 2.4910 1987.94 22.203  2001.02 31.692  1975.33 31.117  447.174 3.5435 444.298 3.5018 2.875824       4.981918  
1 1 1 3  17 4  o 235.646 1.3565 555.315 6.3918  559.883 9.1422  550.946 8.9401  236.594 1.9320 234.699 1.9046 1.895264       2.712964  
1 1 1 3  17 5  o 390.699 2.1904 1527.27 17.115  1530.62 24.281  1523.95 24.129  391.125 3.1040 390.273 3.0913 0.8525696      4.380727  
1 1 1 3  17 6  o 209.552 1.2210 439.184 5.1169  437.836 7.2047  440.556 7.2686  209.227 1.7217 209.876 1.7316 -0.6486816     2.441907  
1 1 1 3  17 7  o 431.267 2.4124 1861.20 20.808  1863.57 29.484  1858.84 29.369  431.540 3.4161 430.994 3.4071 0.5466919      4.824767  
1 1 1 3  17 8  f 110.745 0.8684 122.643 1.9233  121.810 2.6972  123.504 2.7432  110.363 1.2220 111.127 1.2343 -0.7645340     1.736851  
1 1 1 3  17 9  o 67.523  0.7339 45.592  0.9910  46.009  1.4128  45.188  1.3905  67.828  1.0415 67.219  1.0343 0.6084518      1.467763  
1 1 1 3  17 10 o 91.978  0.7456 84.526  1.3576  85.161  2.0772  84.052  1.7937  92.278  1.1255 91.677  0.9783 0.6013565      1.491238  
1 1 1 3  17 11 o 139.217 0.8808 193.561 2.4490  188.881 3.3604  198.862 3.5764  137.425 1.2226 141.009 1.2681 -3.583588      1.761530  
1 1 1 3  17 12 o 165.647 1.0089 274.396 3.3419  272.058 4.6729  276.844 4.7814  164.925 1.4167 166.369 1.4370 -1.443817      2.017898  
1 1 1 3  17 13 o 104.653 0.7440 109.473 1.5566  111.547 2.2424  107.544 2.1625  105.609 1.0616 103.697 1.0427 1.911896       1.488058  
1 1 1 3  17 14 o 236.533 1.5897 559.719 7.5192  555.755 10.526  563.851 10.745  235.679 2.2331 237.387 2.2632 -1.708603      3.179441  
1 1 1 3  17 15 o 180.639 1.3249 328.568 4.5738  333.802 5.7079  319.179 7.6451  182.674 1.5623 178.603 2.1402 4.070541       2.649809  
1 1 1 3  17 16 o 278.229 1.9083 767.192 9.3809  758.549 10.918  791.569 18.336  275.336 1.9827 281.122 3.2612 -5.786285      3.816577  
1 1 1 3  17 17 o 110.637 0.7884 123.038 1.7049  125.395 2.2014  119.506 2.6952  111.970 0.9830 109.304 1.2329 2.665810       1.576811  
1 1 1 3  17 18 o 109.081 0.7839 119.382 1.6657  120.656 2.1328  117.390 2.6670  109.833 0.9709 108.330 1.2309 1.503029       1.567785  
1 1 1 3  17 19 o 56.511  0.8356 32.072  0.8948  32.344  1.1038  31.551  1.5282  56.865  0.9705 56.157  1.3606 0.7082825      1.671279  
1 1 1 3  17 20 o 56.961  0.6953 32.386  0.7684  32.170  0.9731  32.743  1.2523  56.712  0.8580 57.211  1.0945 -0.4986343     1.390686  
1 1 1 3  17 21 o 113.430 0.8163 128.823 1.8005  129.154 2.2938  128.293 2.9062  113.626 1.0093 113.234 1.2833 0.3916397      1.632649  
1 1 1 3  17 22 o 93.041  0.7868 86.413  1.4487  85.283  1.9096  87.944  2.2237  92.329  1.0341 93.752  1.1860 -1.423012      1.573521  
1 1 1 3  17 23 o 12.518  2.1438 1.6301  0.5283  1.5777  0.7019  1.6985  0.8023  12.288  2.8994 12.748  3.1588 -0.4594240     4.287685  
1 1 1 3  17 24 o 104.873 0.9238 110.628 1.7534  111.364 2.0806  108.825 3.2574  105.500 0.9861 104.246 1.5623 1.253708       1.847506  
1 1 1 3  17 25 o 70.241  0.8660 48.930  1.1198  48.238  1.3383  50.545  2.0451  69.433  0.9637 71.048  1.4392 -1.615105      1.732096  
1 1 1 3  17 26 o 41.444  0.9316 17.371  0.7363  17.800  0.9190  16.600  1.2308  42.174  1.0895 40.713  1.5115 1.460716       1.863223  
1 1 1 3  17 27 o 98.293  0.9180 96.371  1.6990  95.645  2.0741  97.851  2.9620  97.754  1.0609 98.832  1.4985 -1.077499      1.835995  
1 1 1 3  17 28 o 41.500  0.9846 17.628  0.7814  18.687  0.9887  15.866  1.2755  43.207  1.1441 39.794  1.6026 3.412910       1.969110  
1 1 1 3  17 29 o 89.817  1.1952 80.642  1.8952  81.399  3.6879  80.371  2.2092  90.047  2.0478 89.587  1.2330 0.4598007      2.390332  
1 1 1 3  17 30 o 46.528  0.8785 21.569  0.8059  22.329  1.2594  21.042  1.0487  47.213  1.3337 45.843  1.1438 1.370476       1.757025  
1 1 1 3  17 31 o 79.926  0.7510 63.956  1.2005  64.511  1.7091  63.416  1.6866  80.267  1.0646 79.584  1.0597 0.6832886      1.502093  
1 1 1 3  17 32 o 43.433  0.8632 18.897  0.7495  19.658  1.0712  18.166  1.0491  44.290  1.2093 42.575  1.2321 1.715328       1.726356  
1 1 1 3  17 33 o 92.291  0.7825 85.335  1.4441  84.486  2.0213  86.220  2.0638  91.823  1.1007 92.759  1.1125 -0.9357300     1.564941  
1 1 1 3  17 34 o 33.513  1.1365 11.361  0.7534  10.754  1.1356  11.839  1.0069  32.693  1.7368 34.332  1.4663 -1.639488      2.273031  
1 1 1 3  17 35 o 52.961  0.9431 28.127  0.9974  26.023  1.3829  30.409  1.4400  50.895  1.3586 55.027  1.3084 -4.131653      1.886212  
1 1 1 3  17 36 o 55.577  0.8055 31.008  0.8948  30.559  1.2414  31.495  1.2910  55.161  1.1252 55.993  1.1529 -0.8320351     1.610987  
1 1 1 3  17 37 o 54.229  0.8084 29.606  0.8759  30.650  1.2262  28.518  1.2515  55.215  1.1104 53.243  1.1753 1.971840       1.616887  
1 1 1 3  17 38 o 13.120  2.2105 1.8933  0.5743  2.1571  0.8046  1.6193  0.8201  14.100  2.9487 12.141  3.2941 1.959012       4.421058  
1 1 1 3  17 39 o 36.053  0.9761 13.210  0.7030  13.605  0.9816  12.793  1.0074  36.624  1.3401 35.483  1.4195 1.140049       1.952179  
1 1 1 3  17 40 o 42.956  0.8838 18.703  0.7589  18.111  1.0533  19.341  1.0943  42.253  1.2465 43.660  1.2532 -1.407230      1.767518  
1 1 1 3  17 41 o 10.854  2.3362 1.3584  0.5562  1.5457  0.7861  1.1707  0.7871  11.531  3.2624 10.178  3.3447 1.352370       4.672350  
1 1 1 3  17 42 o 26.362  1.1963 7.2535  0.6303  6.9244  0.8744  7.6096  0.9094  25.736  1.6989 26.989  1.6848 -1.253008      2.392667  
1 1 1 3  17 43 o 22.138  1.4243 5.2544  0.6268  4.5199  0.8566  6.1009  0.9195  20.413  2.0982 23.862  1.9267 -3.449398      2.848567  
1 1 1 3  17 44 o 10.753  2.7523 1.5794  0.7767  1.9973  1.1032  1.1686  1.0937  11.841  3.9597 9.6642  3.8238 2.176871       5.504607  
1 1 1 3  17 45 o 18.774  1.9892 4.2753  0.7146  3.4544  1.0049  5.1153  1.0164  16.461  3.1653 21.087  2.4100 -4.626486      3.978343  
1 1 1 3  17 46 o 6.3858  2.0715 -0.0443 0.5992  -0.1220 0.9069  0.0158  0.7983  6.4252  2.9745 6.3464  2.8839 0.7878923E-01  4.142972  
1 1 1 3  18 0  o 147.220 1.2897 216.798 3.7967  216.798 3.7967  216.798 3.7967  147.220 1.2897 147.220 1.2897 -0.000000      0.000000  
1 1 1 3  18 1  o 209.756 1.2248 439.980 5.1371  443.829 7.3462  436.297 7.1863  210.653 1.7437 208.859 1.7204 1.794647       2.449505  
1 1 1 3  18 2  o 310.409 1.7574 963.802 10.909  957.851 15.295  969.963 15.563  309.435 2.4715 311.384 2.4991 -1.949036      3.514796  
1 1 1 3  18 3  o 289.379 1.6449 837.653 9.5195  834.777 13.398  840.584 13.528  288.878 2.3190 289.880 2.3334 -1.002319      3.289745  
1 1 1 3  18 4  o 362.807 2.0415 1316.96 14.813  1314.79 20.901  1319.15 20.998  362.506 2.8828 363.107 2.8915 -0.6008301     4.083058  
1 1 1 3  18 5  o 146.671 0.9123 215.067 2.6753  212.355 3.7247  217.957 3.8450  145.716 1.2781 147.626 1.3023 -1.909302      1.824671  
1 1 1 3  18 6  o 339.454 2.0710 1152.28 13.897  1148.52 18.297  1157.40 21.363  338.815 2.7002 340.093 3.1408 -1.277893      4.141935  
1 1 1 3  18 7  o 211.811 1.4309 448.769 6.0616  449.438 8.5898  448.104 8.5551  211.968 2.0262 211.654 2.0210 0.3147125      2.861821  
1 1 1 3  18 8  o 196.594 1.3409 386.566 5.2718  384.073 7.3944  389.143 7.5182  195.950 1.8868 197.239 1.9059 -1.288635      2.681843  
1 1 1 3  18 9  o 257.356 1.4774 662.581 7.6045  663.357 10.770  661.809 10.739  257.506 2.0911 257.206 2.0877 0.3005371      2.954883  
1 1 1 3  18 10 o 103.121 0.8036 106.510 1.6389  107.431 2.1672  105.280 2.5047  103.643 1.0455 102.598 1.2207 1.044807       1.607198  
1 1 1 3  18 11 o 167.672 1.0208 281.191 3.4230  279.872 4.8153  282.539 4.8668  167.275 1.4393 168.070 1.4479 -0.7948456     2.041573  
1 1 1 3  18 12 o 66.163  0.6720 43.769  0.8889  44.127  1.2796  43.435  1.2357  66.425  0.9632 65.902  0.9375 0.5227127      1.344096  
1 1 1 3  18 13 o 185.257 1.2897 343.340 4.7784  343.052 6.7411  343.631 6.7744  185.179 1.8202 185.335 1.8276 -0.1559601     2.579361  
1 1 1 3  18 14 o 146.933 1.0824 215.949 3.1805  214.874 4.4649  217.058 4.5317  146.561 1.5232 147.304 1.5382 -0.7424927     2.164767  
1 1 1 3  18 15 o 290.624 1.7965 845.498 10.330  845.453 13.646  845.557 15.809  290.637 2.3476 290.611 2.7200 0.2651978E-01  3.592998  
1 1 1 3  18 16 o 181.386 1.1242 329.720 3.9609  331.517 5.0411  326.819 6.4032  182.044 1.3846 180.728 1.7715 1.315170       2.248400  
1 1 1 3  18 17 f 208.893 1.2662 437.854 5.1554  442.021 6.6057  431.361 8.2455  210.185 1.5714 207.600 1.9859 2.584290       2.532429  
1 1 1 3  18 18 o 146.363 0.9532 214.659 2.7125  215.749 3.4569  212.913 4.3755  146.856 1.1770 145.871 1.4998 0.9855194      1.906464  
1 1 1 3  18 19 o 109.416 0.8349 119.874 1.8139  120.633 2.4285  118.917 2.7282  109.812 1.1057 109.021 1.2512 0.7902527      1.669809  
1 1 1 3  18 20 o 46.256  0.7839 21.485  0.7221  22.523  0.9921  20.315  1.0531  47.450  1.0454 45.062  1.1685 2.387932       1.567898  
1 1 1 3  18 21 o 129.761 0.8854 169.484 2.2539  173.887 2.9369  163.175 3.5157  131.832 1.1139 127.690 1.3766 4.142349       1.770833  
1 1 1 3  18 22 o 152.282 1.1471 232.238 3.1493  232.265 3.7211  232.169 5.9124  152.343 1.2213 152.221 1.9421 0.1224365      2.294143  
1 1 1 3  18 23 o 166.062 1.2168 278.652 3.7013  282.354 4.4372  270.184 6.7108  167.950 1.3210 164.175 2.0438 3.774475       2.433537  
1 1 1 3  18 24 o 161.981 1.0523 262.078 3.2841  260.273 4.1171  265.235 5.4454  161.246 1.2766 162.716 1.6733 -1.469650      2.104676  
1 1 1 3  18 25 o 71.847  0.8563 49.775  1.0751  47.903  1.2364  55.579  2.1769  69.194  0.8934 74.500  1.4610 -5.305878      1.712535  
1 1 1 3  18 26 o 30.258  1.1406 8.8245  0.6554  8.1349  0.7960  10.276  1.1551  28.500  1.3965 32.016  1.8039 -3.516150      2.281292  
1 1 1 3  18 27 o 88.541  0.8874 78.803  1.4925  79.503  1.8464  77.483  2.5351  89.128  1.0358 87.955  1.4411 1.172836       1.774746  
1 1 1 3  18 28 o 120.315 1.3714 143.936 2.8543  147.859 5.7537  142.655 3.2873  121.293 2.3718 119.337 1.3773 1.956070       2.742703  
1 1 1 3  18 29 o 115.076 1.3504 131.011 2.6698  136.522 5.4562  129.277 3.0613  116.547 2.3408 113.604 1.3473 2.942741       2.700853  
1 1 1 3  18 30 o 57.047  0.7678 32.580  0.8758  31.686  1.2288  33.503  1.2485  56.251  1.0923 57.842  1.0792 -1.591087      1.535511  
1 1 1 3  18 31 o 92.944  0.7803 86.512  1.4503  85.589  2.0321  87.471  2.0704  92.440  1.0992 93.449  1.1078 -1.009232      1.560542  
1 1 1 3  18 32 o 25.790  1.2333 6.6844  0.6348  7.2549  0.9068  6.1360  0.8891  26.874  1.6871 24.707  1.7993 2.166811       2.466541  
1 1 1 3  18 33 o 47.492  0.8399 22.517  0.7957  20.458  1.0881  24.885  1.1666  45.166  1.2046 49.818  1.1709 -4.651939      1.679896  
1 1 1 3  18 34 o 41.801  1.0424 17.567  0.8698  16.213  1.2225  18.955  1.2378  40.162  1.5219 43.440  1.4247 -3.277592      2.084734  
1 1 1 3  18 35 o 16.799  1.9075 2.8421  0.6348  2.5756  0.8309  3.2159  0.9839  15.879  2.6165 17.720  2.7763 -1.840914      3.814971  
1 1 1 3  18 36 o 28.707  1.1157 8.3182  0.6397  7.7346  0.8929  8.9336  0.9169  27.666  1.6136 29.747  1.5411 -2.080622      2.231337  
1 1 1 3  18 37 o 53.377  0.8095 28.648  0.8636  27.962  1.1942  29.400  1.2503  52.712  1.1327 54.043  1.1568 -1.331249      1.619016  
1 1 1 3  18 38 o 25.112  1.2178 6.4632  0.6097  6.9558  0.8553  5.9544  0.8693  26.113  1.6378 24.111  1.8027 2.002836       2.435586  
1 1 1 3  18 39 o 53.555  0.8091 28.977  0.8659  28.211  1.1957  29.822  1.2556  52.819  1.1319 54.292  1.1564 -1.473423      1.618158  
1 1 1 3  18 40 o 13.687  2.0897 2.0993  0.5567  1.7199  0.7689  2.5173  0.8071  12.285  3.1220 15.089  2.7785 -2.803864      4.179378  
1 1 1 3  18 41 o 12.740  2.2105 1.9221  0.5627  1.6258  0.7883  2.2300  0.8034  11.646  3.2579 13.834  2.9885 -2.188507      4.420971  
1 1 1 3  18 42 o 16.194  1.7805 2.9011  0.5764  2.7788  0.8078  3.0280  0.8226  15.825  2.5522 16.563  2.4834 -0.7378683     3.561026  
1 1 1 3  18 43 o 22.722  1.7119 5.6325  0.7667  5.0548  0.9878  6.5082  1.2161  21.394  2.3085 24.050  2.5283 -2.655849      3.423718  
1 1 1 3  18 44 o 12.958  2.6485 2.4223  0.7308  2.1909  1.1419  2.5829  0.9512  12.036  4.0285 13.880  3.4394 -1.844177      5.297045  
1 1 1 3  18 45 o 13.035  2.5340 2.4692  0.6868  2.7519  0.9684  2.1830  0.9741  13.994  3.4720 12.075  3.6917 1.919640       5.067915  
1 1 1 3  18 46 o 7.6120  2.2411 0.6814  0.5722  0.9636  0.8153  0.4074  0.8032  8.2734  3.2926 6.9507  3.0413 1.322710       4.482274  
1 1 1 3  19 0  o 502.775 3.9689 2529.75 39.904  2529.75 39.904  2529.75 39.904  502.775 3.9689 502.775 3.9689 0.000000       0.000000  
1 1 1 3  19 1  o 410.252 2.3003 1684.36 18.874  1686.66 26.740  1682.08 26.644  410.530 3.2568 409.973 3.2495 0.5571899      4.600688  
1 1 1 3  19 2  o 154.766 0.9540 239.500 2.9522  237.103 4.1209  242.027 4.2313  153.971 1.3382 155.561 1.3600 -1.590317      1.908002  
1 1 1 3  19 3  o 332.130 1.8769 1103.62 12.466  1109.63 17.758  1097.79 17.505  333.020 2.6661 331.239 2.6424 1.781250       3.753711  
1 1 1 3  19 4  o 134.573 0.9343 181.450 2.4955  183.870 3.3419  178.400 3.7520  135.590 1.2324 133.556 1.4047 2.034592       1.868628  
1 1 1 3  19 5  o 258.604 1.7168 669.101 8.8792  668.490 12.538  669.715 12.576  258.486 2.4253 258.722 2.4305 -0.2365723     3.433519  
1 1 1 3  19 6  o 234.176 1.5681 548.604 7.3436  545.927 10.314  551.357 10.458  233.597 2.2077 234.755 2.2275 -1.157959      3.136171  
1 1 1 3  19 7  o 218.748 1.3780 479.252 5.9827  474.072 9.0097  483.338 8.0013  217.684 2.0694 219.812 1.8200 -2.128235      2.755930  
1 1 1 3  19 8  o 103.447 0.7954 106.879 1.6283  108.044 2.4962  106.016 2.1484  103.936 1.2008 102.958 1.0433 0.9784851      1.590768  
1 1 1 3  19 9  o 176.813 1.0646 312.699 3.7646  313.748 5.3465  311.668 5.3017  177.107 1.5094 176.519 1.5017 0.5879059      2.129183  
1 1 1 3  19 10 o 187.947 1.1219 353.200 4.2154  357.919 6.0669  348.795 5.8613  189.160 1.6036 186.735 1.5694 2.425354       2.243818  
1 1 1 3  19 11 o 222.990 1.5101 496.810 6.7247  509.968 9.8310  485.240 9.2187  225.758 2.1773 220.221 2.0930 5.536682       3.020203  
1 1 1 3  19 12 o 148.988 1.0904 222.038 3.2488  221.289 4.5625  222.809 4.6272  148.733 1.5338 149.242 1.5502 -0.5093994     2.180747  
1 1 1 3  19 13 o 126.863 0.9771 160.952 2.4785  159.345 3.4591  162.648 3.5531  126.213 1.3703 127.514 1.3932 -1.300652      1.954190  
1 1 1 3  19 14 o 135.912 0.8795 184.770 2.3906  184.589 3.3713  184.954 3.3906  135.845 1.2409 135.979 1.2467 -0.1340485     1.758988  
1 1 1 3  19 15 o 192.098 1.1477 369.216 4.4093  369.418 6.2432  369.015 6.2283  192.150 1.6246 192.045 1.6216 0.1048126      2.295373  
1 1 1 3  19 16 o 195.960 1.2653 384.448 4.9085  383.334 7.4891  385.286 6.4991  195.701 1.9134 196.220 1.6561 -0.5197601     2.530547  
1 1 1 3  19 17 o 109.648 0.9028 120.186 1.9789  116.674 2.7514  123.949 2.8482  107.990 1.2739 111.306 1.2795 -3.316010      1.805524  
1 1 1 3  19 18 o 163.210 1.0882 266.980 3.5290  270.177 4.7431  263.015 5.2816  164.314 1.4433 162.106 1.6291 2.207840       2.176473  
1 1 1 3  19 19 o 95.990  0.9254 89.682  1.6174  86.335  1.9072  98.253  3.0520  92.899  1.0265 99.080  1.5401 -6.181213      1.850878  
1 1 1 3  19 20 o 209.798 1.4675 443.540 5.6213  447.318 6.7145  434.689 10.278  211.382 1.5882 208.214 2.4682 3.168289       2.935062  
1 1 1 3  19 21 o 44.514  1.0866 19.827  0.9674  19.827  0.9674  ?       ?       44.514  1.0866 ?       ?      ?              ?         
1 1 1 3  19 22 o 92.709  0.8901 84.080  1.4442  82.090  1.6672  90.060  2.8902  90.581  0.9203 94.836  1.5238 -4.254616      1.780145  
1 1 1 3  19 23 o 88.339  0.7548 77.595  1.2869  76.235  1.6131  79.976  2.1344  87.289  0.9240 89.389  1.1939 -2.099625      1.509660  
1 1 1 3  19 24 o 61.739  0.8589 38.775  0.9600  39.656  1.1441  36.680  1.7647  62.956  0.9087 60.522  1.4579 2.433941       1.717867  
1 1 1 3  19 25 o 113.254 0.9744 129.138 2.1055  130.775 2.6205  126.157 3.5367  114.298 1.1463 112.210 1.5759 2.087662       1.948738  
1 1 1 3  19 26 o 97.795  0.9203 95.609  1.6999  95.297  2.0840  96.230  2.9387  97.577  1.0679 98.013  1.4991 -0.4355316     1.840574  
1 1 1 3  19 27 o 65.076  0.9578 41.975  1.2141  44.320  1.9769  40.556  1.5385  66.509  1.4862 63.643  1.2087 2.866272       1.915633  
1 1 1 3  19 28 o 99.387  1.2546 97.767  2.1650  101.680 4.3535  96.482  2.4954  100.622 2.1633 98.153  1.2712 2.469032       2.509140  
1 1 1 3  19 29 o 9.8475  2.2409 0.7615  0.5798  -0.1297 0.8172  1.6647  0.8227  7.1076  3.0888 12.587  3.2474 -5.479661      4.481750  
1 1 1 3  19 30 o 63.965  0.7548 40.935  0.9651  39.774  1.3386  42.191  1.3927  63.023  1.0620 64.908  1.0728 -1.885555      1.509562  
1 1 1 3  19 31 o 33.695  1.0037 11.392  0.6759  11.967  0.9594  10.825  0.9523  34.542  1.3887 32.848  1.4495 1.694065       2.007387  
1 1 1 3  19 32 o 33.214  1.0260 11.066  0.6793  12.334  0.9778  9.8842  0.9443  35.055  1.3947 31.372  1.5051 3.682953       2.051919  
1 1 1 3  19 33 f 89.391  0.7837 80.071  1.4008  78.222  1.9534  82.028  2.0098  88.330  1.1057 90.452  1.1110 -2.122536      1.567460  
1 1 1 3  19 34 o 46.279  0.9910 21.546  0.9169  21.256  1.3091  21.826  1.2846  45.969  1.4239 46.589  1.3786 -0.6200867     1.981945  
1 1 1 3  19 35 o 52.235  0.8042 27.412  0.8400  28.206  1.1967  26.641  1.1794  52.982  1.1293 51.488  1.1453 1.494572       1.608423  
1 1 1 3  19 36 o 9.5360  2.2145 0.7708  0.5559  1.5577  0.7839  -0.0252 0.7885  11.988  3.2062 7.0835  3.0555 4.904912       4.428931  
1 1 1 3  19 37 o 13.770  2.0961 2.0681  0.5618  1.6644  0.7755  2.5141  0.8151  12.274  3.1449 15.265  2.7721 -2.990469      4.192235  
1 1 1 3  19 38 o 19.029  1.5404 3.7953  0.5804  4.2440  0.8042  3.3073  0.8386  20.275  1.9831 17.783  2.3578 2.491848       3.080863  
1 1 1 3  19 39 o 33.472  0.9963 11.425  0.6665  11.857  0.9387  10.986  0.9464  34.125  1.3754 32.818  1.4419 1.307018       1.992669  
1 1 1 3  19 40 o 12.492  2.2126 1.8192  0.5521  1.7754  0.7738  1.8647  0.7879  12.337  3.1298 12.647  3.1283 -0.3098850     4.425142  
1 1 1 3  19 41 o 16.510  1.7228 2.9809  0.5685  3.0982  0.8041  2.8636  0.8038  16.864  2.3840 16.155  2.4878 0.7099113      3.445647  
1 1 1 3  19 42 o 11.158  2.4079 1.6075  0.6035  1.8993  0.7969  1.2150  0.9242  12.385  3.1964 9.9309  3.6020 2.454075       4.815792  
1 1 1 3  19 43 o 15.394  2.6469 3.2379  0.8085  2.9812  1.1326  3.5045  1.1545  14.634  3.8267 16.154  3.6578 -1.519852      5.293714  
1 1 1 3  19 44 o 24.077  1.5537 6.5434  0.7478  6.4075  1.0372  6.6905  1.0790  23.845  2.1749 24.310  2.2193 -0.4645653     3.107327  
1 1 1 3  19 45 o 6.0937  2.0382 -0.4051 0.6540  -0.6061 0.9031  -0.1835 0.9483  5.7631  2.7600 6.4243  2.9999 -0.6611419     4.076430  
1 1 1 3  20 0  o 50.378  1.0031 25.411  1.0098  25.411  1.0098  25.411  1.0098  50.378  1.0031 50.378  1.0031 0.000000       0.000000  
1 1 1 3  20 1  o 305.641 1.8793 934.477 11.357  932.307 14.966  937.422 17.439  305.240 2.4515 306.042 2.8491 -0.8019714     3.758583  
1 1 1 3  20 2  o 266.980 1.7703 713.166 9.4512  708.047 13.229  718.502 13.508  266.003 2.4866 267.958 2.5205 -1.954346      3.540616  
1 1 1 3  20 3  o 228.442 1.5374 522.124 7.0242  521.341 9.9120  522.914 9.9555  228.270 2.1711 228.614 2.1774 -0.3438263     3.074825  
1 1 1 3  20 4  o 79.984  0.7950 63.893  1.2706  61.951  1.7517  66.050  1.8457  78.703  1.1129 81.265  1.1356 -2.561966      1.589989  
1 1 1 3  20 5  o 238.733 1.4969 569.526 7.0561  574.524 10.905  565.925 9.2548  239.624 2.2754 237.842 1.9456 1.781647       2.993748  
1 1 1 3  20 6  o 168.398 1.0259 283.423 3.4526  278.331 4.7732  289.010 5.0001  166.814 1.4307 169.983 1.4708 -3.168930      2.051832  
1 1 1 3  20 7  o 112.353 0.7769 126.240 1.7457  126.918 2.4878  125.582 2.4500  112.650 1.1042 112.056 1.0932 0.5944672      1.553856  
1 1 1 3  20 8  o 139.554 1.0335 194.682 2.8825  197.945 4.1676  191.689 3.9912  140.674 1.4813 138.434 1.4415 2.239685       2.066951  
1 1 1 3  20 9  o 185.301 1.2878 343.348 4.7702  338.650 6.6207  348.419 6.8787  183.984 1.7993 186.617 1.8430 -2.632935      2.575662  
1 1 1 3  20 10 o 46.521  0.8571 21.631  0.7971  20.747  1.1118  22.567  1.1434  45.544  1.2206 47.499  1.2036 -1.955299      1.714203  
1 1 1 3  20 11 o 18.568  1.6336 3.4648  0.6016  4.0132  0.8563  2.9302  0.8454  20.026  2.1380 17.109  2.4705 2.916281       3.267191  
1 1 1 3  20 12 o 199.296 1.2877 395.751 5.0375  388.928 6.4999  406.014 7.9713  197.165 1.6483 201.427 1.9787 -4.262543      2.575323  
1 1 1 3  20 13 o 51.856  0.9314 27.135  0.9485  25.570  1.4649  28.265  1.2447  50.556  1.4488 53.157  1.1708 -2.600998      1.862712  
1 1 1 3  20 14 o 102.120 0.8138 104.029 1.6348  105.898 2.5649  102.750 2.1215  102.888 1.2465 101.353 1.0466 1.535049       1.627576  
1 1 1 3  20 15 o 17.700  1.5802 3.0184  0.5478  4.0322  0.8707  2.3542  0.7047  20.067  2.1695 15.332  2.2981 4.734957       3.160371  
1 1 1 3  20 16 o 122.734 0.9059 150.639 2.1926  150.255 2.8688  151.179 3.4000  122.552 1.1705 122.917 1.3831 -0.3655624     1.811855  
1 1 1 3  20 17 o 67.925  0.7538 45.687  0.9992  44.109  1.2701  48.250  1.6187  66.404  0.9563 69.446  1.1655 -3.041252      1.507585  
1 1 1 3  20 18 o 64.976  0.8236 40.840  0.9269  39.520  1.0622  45.054  1.8976  62.856  0.8449 67.097  1.4141 -4.240532      1.647270  
1 1 1 3  20 19 o 51.385  0.7341 26.264  0.7266  25.857  0.9087  26.986  1.2100  50.840  0.8937 51.931  1.1650 -1.091488      1.468266  
1 1 1 3  20 20 o 38.257  0.8277 14.818  0.6081  15.294  0.7670  14.014  0.9978  39.097  0.9809 37.417  1.3334 1.679810       1.655349  
1 1 1 3  20 21 o 63.185  0.7135 40.020  0.8740  40.243  1.1091  39.655  1.4196  63.423  0.8744 62.948  1.1276 0.4745102      1.426909  
1 1 1 3  20 22 o 114.071 0.8308 130.647 1.8449  132.064 2.3598  128.421 2.9586  114.881 1.0271 113.261 1.3061 1.619377       1.661548  
1 1 1 3  20 23 o 32.257  0.9513 10.372  0.5948  10.237  0.7512  10.599  0.9739  31.980  1.1745 32.533  1.4968 -0.5523014     1.902588  
1 1 1 3  20 24 o 38.899  1.0012 15.428  0.7379  16.061  0.9185  14.275  1.2391  40.056  1.1466 37.742  1.6415 2.313381       2.002313  
1 1 1 3  20 25 o 103.263 0.9422 106.388 1.8323  105.629 2.2375  107.933 3.1927  102.729 1.0890 103.798 1.5379 -1.067924      1.884455  
1 1 1 3  20 26 o 23.887  1.4977 5.6826  0.6430  5.6249  0.7564  5.8328  1.2208  23.690  1.5964 24.084  2.5345 -0.3931465     2.995363  
1 1 1 3  20 27 o 82.575  1.1702 69.139  1.7284  66.598  3.2553  70.136  2.0397  81.459  1.9981 83.690  1.2186 -2.231125      2.340367  
1 1 1 3  20 28 o 69.801  0.8874 48.842  1.1845  48.708  1.9903  48.915  1.4740  69.707  1.4276 69.894  1.0545 -0.1862640     1.774812  
1 1 1 3  20 29 o 95.514  0.7814 91.296  1.4920  89.397  2.0698  93.350  2.1527  94.482  1.0953 96.545  1.1149 -2.063705      1.562898  
1 1 1 3  20 30 o 57.446  0.8221 33.149  0.9391  33.872  1.2700  32.276  1.3949  58.146  1.0921 56.746  1.2291 1.400532       1.644184  
1 1 1 3  20 31 o 45.849  0.8422 21.075  0.7722  21.141  1.0969  21.010  1.0874  45.920  1.1943 45.778  1.1877 0.1424522      1.684382  
1 1 1 3  20 32 o 68.596  0.7664 47.168  1.0515  47.417  1.4906  46.921  1.4833  68.777  1.0837 68.416  1.0841 0.3606186      1.532825  
1 1 1 3  20 33 o 27.389  1.3806 7.6086  0.7533  7.0292  1.0838  8.1500  1.0476  26.361  2.0558 28.417  1.8434 -2.055784      2.761192  
1 1 1 3  20 34 o 59.622  0.9022 35.747  1.0756  34.765  1.5101  36.758  1.5324  58.789  1.2844 60.455  1.2674 -1.666611      1.804402  
1 1 1 3  20 35 o 30.502  1.0508 9.3745  0.6402  8.8025  0.8842  10.005  0.9283  29.523  1.4975 31.480  1.4744 -1.956606      2.101506  
1 1 1 3  20 36 o 38.593  0.9106 15.054  0.7022  15.527  0.9826  14.561  1.0038  39.223  1.2526 37.964  1.3221 1.258934       1.821247  
1 1 1 3  20 37 o 30.517  1.0534 9.5023  0.6398  10.619  0.9076  8.3995  0.9020  32.334  1.4035 28.701  1.5713 3.633144       2.106873  
1 1 1 3  20 38 o 10.643  2.3396 1.2533  0.5570  1.0038  0.7787  1.5148  0.7972  9.7303  3.3268 11.555  3.2905 -1.824726      4.679196  
1 1 1 3  20 39 o 12.870  2.1467 1.9049  0.5529  2.4283  0.7823  1.3827  0.7814  14.779  2.7496 10.962  3.2975 3.816748       4.293428  
1 1 1 3  20 40 o 38.035  0.9388 14.865  0.7140  14.791  1.0008  14.942  1.0190  37.945  1.3187 38.124  1.3365 -0.1784630     1.877566  
1 1 1 3  20 41 f 8.7374  2.3080 0.8394  0.5433  0.8835  0.7493  0.7905  0.7889  8.8575  3.2403 8.6172  3.2875 0.2402992      4.615949  
1 1 1 3  20 42 o 6.3243  2.0950 -0.4758 0.6254  -0.5517 0.7655  -0.3234 1.0843  5.6097  2.6369 7.0388  3.2562 -1.429086      4.189981  
1 1 1 3  20 43 o 20.550  1.7838 4.8336  0.7025  5.1335  1.1788  4.6683  0.8749  20.638  2.8560 20.462  2.1379 0.1764069      3.567517  
1 1 1 3  20 44 o 7.3995  2.2573 0.2652  0.6564  1.0603  0.9210  -0.5557 0.9357  8.8306  3.5042 5.9683  2.8466 2.862278       4.514692  
1 1 1 3  21 0  o 94.312  1.4839 89.025  2.7974  89.025  2.7974  89.025  2.7974  94.312  1.4839 94.312  1.4839 0.000000       0.000000  
1 1 1 3  21 1  o 76.947  0.9936 59.222  1.5291  59.176  2.1570  59.270  2.1679  76.917  1.4022 76.978  1.4081 -0.6072235E-01 1.987180  
1 1 1 3  21 2  o 128.422 1.2164 164.976 3.1243  164.372 4.4024  165.589 4.4346  128.185 1.7172 128.658 1.7234 -0.4730988     2.432858  
1 1 1 3  21 3  o 225.887 1.7093 510.929 7.5686  509.013 11.943  512.215 9.7843  225.516 2.6478 226.257 2.1622 -0.7406464     3.418516  
1 1 1 3  21 4  o 371.103 2.4194 1379.21 17.956  1375.47 25.301  1383.01 25.489  370.597 3.4135 371.609 3.4295 -1.012146      4.838763  
1 1 1 3  21 5  o 208.320 1.4225 434.200 5.9264  432.875 8.3533  435.542 8.4094  208.000 2.0080 208.639 2.0153 -0.6393585     2.844903  
1 1 1 3  21 6  o 281.975 1.8667 795.873 10.527  798.276 14.948  793.509 14.828  282.396 2.6466 281.553 2.6332 0.8430786      3.733383  
1 1 1 3  21 7  o 156.366 1.1283 244.583 3.5283  243.392 4.9594  245.804 5.0208  155.980 1.5898 156.751 1.6015 -0.7705231     2.256593  
1 1 1 3  21 8  o 185.003 1.2886 342.388 4.7671  345.412 6.8140  339.489 6.6717  185.802 1.8337 184.204 1.8110 1.598663       2.577199  
1 1 1 3  21 9  o 112.802 0.9137 127.146 2.0595  124.267 2.8421  130.330 2.9886  111.459 1.2750 114.145 1.3091 -2.685646      1.827400  
1 1 1 3  21 10 o 77.397  0.8038 59.911  1.2441  60.476  1.7723  59.362  1.7470  77.756  1.1396 77.038  1.1338 0.7188721      1.607588  
1 1 1 3  21 11 o 140.337 0.9777 196.626 2.7037  199.327 4.2130  194.735 3.5254  141.150 1.4924 139.524 1.2634 1.625870       1.955317  
1 1 1 3  21 12 o 38.889  0.9204 15.136  0.7147  16.285  1.0177  14.018  1.0038  40.347  1.2612 37.432  1.3409 2.914940       1.840855  
1 1 1 3  21 13 o 124.831 0.9088 156.046 2.2453  156.930 2.9729  154.872 3.4256  125.247 1.1868 124.415 1.3767 0.8322372      1.817631  
1 1 1 3  21 14 o 139.574 0.9827 194.276 2.6966  191.456 3.4935  198.431 4.2417  138.333 1.2627 140.815 1.5061 -2.482178      1.965410  
1 1 1 3  21 15 o 159.690 1.0847 254.226 3.4009  250.159 4.3916  260.319 5.3753  158.113 1.3887 161.268 1.6666 -3.155319      2.169343  
1 1 1 3  21 16 o 109.224 0.7854 119.355 1.7157  119.554 2.4181  119.154 2.4346  109.316 1.1060 109.133 1.1154 0.1836166      1.570805  
1 1 1 3  21 17 o 71.272  0.6950 50.820  0.9906  51.513  1.4020  50.130  1.3999  71.757  0.9769 70.787  0.9888 0.9700928      1.389972  
1 1 1 3  21 18 o 69.931  0.6983 48.928  0.9767  48.933  1.3784  48.923  1.3840  69.934  0.9855 69.927  0.9896 0.7270813E-02  1.396612  
1 1 1 3  21 19 o 108.965 0.8050 119.380 1.7115  121.444 2.2019  116.228 2.7205  110.170 0.9993 107.760 1.2623 2.410187       1.609959  
1 1 1 3  21 20 o 125.651 0.8807 157.743 2.1365  156.929 2.6873  159.141 3.5224  125.227 1.0730 126.075 1.3969 -0.8483658     1.761464  
1 1 1 3  21 21 o 62.339  0.7473 38.850  0.9185  38.661  1.2006  39.117  1.4264  62.160  0.9657 62.518  1.1408 -0.3577499     1.494676  
1 1 1 3  21 22 o 42.177  0.8247 17.697  0.6747  17.371  0.8519  18.247  1.1053  41.663  1.0223 42.692  1.2944 -1.029148      1.649477  
1 1 1 3  21 23 o 114.816 0.9929 130.825 2.1220  128.785 2.5582  135.325 3.7991  113.426 1.1277 116.206 1.6346 -2.779984      1.985878  
1 1 1 3  21 24 o 38.413  1.0252 14.688  0.7463  14.498  0.9161  15.062  1.2872  38.055  1.2036 38.770  1.6600 -0.7143326     2.050436  
1 1 1 3  21 25 o 64.686  0.8779 42.270  1.0225  42.760  1.2108  41.050  1.9095  65.366  0.9261 64.007  1.4916 1.359276       1.755753  
1 1 1 3  21 26 o 67.790  1.0705 45.905  1.4488  48.506  2.1291  43.662  1.9771  69.572  1.5301 66.009  1.4976 3.562706       2.141061  
1 1 1 3  21 27 o 36.206  1.2752 13.203  0.8977  12.967  1.4438  13.352  1.1462  35.924  2.0095 36.488  1.5707 -0.5636559     2.550496  
1 1 1 3  21 28 o 31.137  1.0563 9.7198  0.6577  9.9716  0.9349  9.4731  0.9253  31.536  1.4823 30.737  1.5052 0.7996883      2.112560  
1 1 1 3  21 29 o 47.520  0.8226 22.627  0.7817  22.540  1.0969  22.717  1.1143  47.428  1.1564 47.612  1.1702 -0.1841354     1.645179  
1 1 1 3  21 30 o 37.056  0.9522 13.776  0.7056  13.625  0.9969  13.928  0.9989  36.851  1.3526 37.260  1.3405 -0.4087524     1.904361  
1 1 1 3  21 31 o 104.009 0.8151 108.466 1.6955  107.756 2.3822  109.195 2.4137  103.665 1.1490 104.353 1.1565 -0.6881332     1.630258  
1 1 1 3  21 32 o 40.430  0.9117 16.404  0.7369  17.079  1.0571  15.767  1.0277  41.239  1.2817 39.621  1.2969 1.618336       1.823339  
1 1 1 3  21 33 o 10.308  2.4688 0.9731  0.6510  0.2959  0.9527  1.5661  0.8916  8.5050  3.4931 12.111  3.4898 -3.606118      4.937648  
1 1 1 3  21 34 o 34.420  0.9739 11.968  0.6690  12.478  0.9297  11.420  0.9634  35.193  1.3209 33.647  1.4316 1.545444       1.947870  
1 1 1 3  21 35 o 34.044  0.9814 11.695  0.6677  11.083  0.9272  12.355  0.9622  33.116  1.3999 34.972  1.3757 -1.856155      1.962700  
1 1 1 3  21 36 o 33.541  0.9841 11.433  0.6588  11.684  0.9097  11.155  0.9553  33.947  1.3399 33.134  1.4416 0.8133240      1.968165  
1 1 1 3  21 37 f 13.201  2.1322 1.9443  0.5539  1.5711  0.7685  2.3478  0.7992  11.800  3.1831 14.602  2.8378 -2.802392      4.264373  
1 1 1 3  21 38 o 14.140  2.0699 2.2501  0.5658  2.4543  0.7883  2.0331  0.8126  14.903  2.7477 13.376  3.0964 1.526743       4.139722  
1 1 1 3  21 39 o 21.182  1.4049 4.7554  0.5945  4.9216  0.8325  4.5825  0.8493  21.595  1.9275 20.769  2.0445 0.8253937      2.809858  
1 1 1 3  21 40 o 15.282  1.9028 2.6384  0.5697  2.5357  0.7906  2.7492  0.8217  14.849  2.7654 15.715  2.6143 -0.8661537     3.805543  
1 1 1 3  21 41 o 12.900  2.5188 1.9970  0.6390  1.6558  0.7747  2.7234  1.1303  11.527  3.2314 14.273  3.8647 -2.746845      5.037636  
1 1 1 3  21 42 o 14.507  2.4895 2.8842  0.7156  2.5902  1.0904  3.1065  0.9484  13.384  3.8604 15.629  3.1446 -2.244915      4.979069  
1 1 1 3  21 43 f 14.597  2.1643 2.8859  0.6838  4.7588  0.9819  1.1217  0.9530  20.122  2.4398 9.0705  3.5755 11.05198       4.328645  
1 1 1 3  21 44 o 7.9517  2.3787 0.7511  0.6568  0.5130  0.9175  1.0014  0.9407  7.4251  3.2497 8.4784  3.4746 -1.053299      4.757459  
1 1 1 3  22 0  o 294.935 2.3812 870.426 14.044  870.426 14.044  870.426 14.044  294.935 2.3812 294.935 2.3812 -0.000000      0.000000  
1 1 1 3  22 1  o 233.886 1.3621 547.272 6.3706  543.236 8.9173  551.479 9.1045  233.007 1.9135 234.766 1.9391 -1.759338      2.724251  
1 1 1 3  22 2  o 216.459 1.3748 468.767 5.8875  468.400 7.7746  469.259 9.0146  216.370 1.7966 216.548 2.0814 -0.1789703     2.749578  
1 1 1 3  22 3  f 155.232 1.0505 240.428 3.2111  237.544 4.1777  244.593 5.0199  154.101 1.3555 156.362 1.6052 -2.260483      2.100983  
1 1 1 3  22 4  o 146.196 1.0037 213.643 2.8985  212.776 3.8072  214.838 4.4703  145.847 1.3052 146.545 1.5252 -0.6974640     2.007463  
1 1 1 3  22 5  o 75.190  0.7372 56.449  1.0942  55.950  1.4334  57.145  1.6937  74.794  0.9583 75.586  1.1204 -0.7922897     1.474304  
1 1 1 3  22 6  o 46.395  0.8090 21.562  0.7437  21.293  1.1281  21.769  0.9890  46.138  1.2226 46.653  1.0599 -0.5143127     1.618052  
1 1 1 3  22 7  o 174.889 1.1519 305.919 3.9822  306.713 6.1203  305.336 5.2441  175.079 1.7479 174.699 1.5009 0.3797455      2.303839  
1 1 1 3  22 8  o 139.080 0.9707 193.488 2.6695  193.664 4.0962  193.357 3.5195  139.130 1.4721 139.029 1.2657 0.1016693      1.941409  
1 1 1 3  22 9  f 88.866  0.7121 78.990  1.2656  79.107  1.7980  78.876  1.7818  88.931  1.0109 88.802  1.0033 0.1296616      1.424250  
1 1 1 3  22 10 o 58.049  0.7490 33.650  0.8540  33.409  1.1060  34.007  1.3440  57.794  0.9569 58.305  1.1525 -0.5113220     1.497965  
1 1 1 3  22 11 o 81.394  0.7545 66.217  1.2098  65.955  1.5784  66.591  1.8837  81.201  0.9719 81.587  1.1544 -0.3863068     1.509030  
1 1 1 3  22 12 o 16.649  1.7019 2.8835  0.5329  3.1239  0.6889  2.5254  0.8409  17.664  1.9502 15.634  2.7897 2.029359       3.403763  
1 1 1 3  22 13 o 89.069  0.7180 79.361  1.2790  79.389  1.8087  79.334  1.8089  89.085  1.0152 89.054  1.0156 0.3075409E-01  1.435972  
1 1 1 3  22 14 o 173.701 1.0637 301.971 3.6953  301.876 5.2211  302.066 5.2307  173.674 1.5031 173.729 1.5054 -0.5442810E-01 2.127366  
1 1 1 3  22 15 o 111.424 0.8534 124.021 1.8796  122.895 2.4707  125.569 2.8959  110.829 1.1147 112.018 1.2926 -1.189171      1.706851  
1 1 1 3  22 16 o 145.773 0.9355 212.629 2.7266  210.446 3.8047  214.934 3.9095  145.005 1.3119 146.541 1.3339 -1.535736      1.870963  
1 1 1 3  22 17 o 79.420  0.7136 63.074  1.1330  61.915  1.5745  64.319  1.6315  78.664  1.0008 80.176  1.0175 -1.511894      1.427155  
1 1 1 3  22 18 o 103.354 0.7760 106.894 1.6040  106.654 2.2579  107.138 2.2790  103.237 1.0935 103.471 1.1013 -0.2336578     1.551968  
1 1 1 3  22 19 o 78.947  0.7317 61.989  1.1099  61.026  1.3835  63.726  1.8591  78.100  0.8858 79.794  1.1649 -1.694168      1.463434  
1 1 1 3  22 20 o 39.704  0.8328 15.651  0.6384  15.307  0.7998  16.256  1.0596  39.111  1.0225 40.297  1.3148 -1.185757      1.665558  
1 1 1 3  22 21 o 107.897 0.8165 116.737 1.7102  117.384 2.1743  115.686 2.7693  108.303 1.0038 107.491 1.2881 0.8123932      1.633083  
1 1 1 3  22 22 o 25.211  1.4172 6.0676  0.6970  4.8138  0.8817  8.1574  1.1383  21.905  2.0125 28.516  1.9958 -6.611063      2.834299  
1 1 1 3  22 23 o 72.579  0.8626 52.807  1.1842  52.953  1.4561  52.523  2.0352  72.741  1.0009 72.418  1.4052 0.3225174      1.725195  
1 1 1 3  22 24 o 47.250  0.9520 22.349  0.8053  22.332  0.9471  22.395  1.5301  47.235  1.0025 47.266  1.6186 -0.3169632E-01 1.903963  
1 1 1 3  22 25 o 53.242  1.0289 28.399  1.0854  28.367  1.4398  28.441  1.6520  53.215  1.3528 53.270  1.5506 -0.5490112E-01 2.057797  
1 1 1 3  22 26 o 60.915  1.0013 37.087  1.1891  37.672  1.9148  36.720  1.5172  61.290  1.5620 60.541  1.2530 0.7492142      2.002501  
1 1 1 3  22 27 o 59.772  0.8003 35.753  0.9274  35.663  1.1745  35.903  1.5114  59.683  0.9839 59.860  1.2625 -0.1775208     1.600598  
1 1 1 3  22 28 o 45.305  0.8947 20.655  0.7836  20.891  0.9917  20.264  1.2785  45.665  1.0858 44.946  1.4223 0.7192574      1.789392  
1 1 1 3  22 29 o 63.239  0.7644 40.070  0.9665  39.891  1.3472  40.259  1.3872  63.095  1.0676 63.382  1.0943 -0.2866783     1.528827  
1 1 1 3  22 30 o 66.280  0.7671 44.037  1.0168  44.692  1.4404  43.387  1.4356  66.772  1.0786 65.788  1.0911 0.9838715      1.534203  
1 1 1 3  22 31 o 64.419  0.7695 41.623  0.9914  41.867  1.4019  41.380  1.4023  64.608  1.0849 64.230  1.0916 0.3785019      1.539030  
1 1 1 3  22 32 o 12.743  2.4393 1.6793  0.6691  2.5311  0.9870  0.9550  0.9101  15.351  3.3093 10.136  3.5844 5.215062       4.878506  
1 1 1 3  22 33 o 33.721  1.1510 11.482  0.7756  12.164  1.1175  10.849  1.0774  34.689  1.6107 32.753  1.6447 1.935677       2.302068  
1 1 1 3  22 34 o 11.645  2.2576 1.4673  0.5469  1.1989  0.7647  1.7484  0.7825  10.620  3.2758 12.670  3.1075 -2.050329      4.515227  
1 1 1 3  22 35 o 25.793  1.1601 6.7877  0.5974  6.8086  0.8223  6.7643  0.8695  25.850  1.5906 25.735  1.6892 0.1148224      2.320235  
1 1 1 3  22 36 o 11.356  2.2037 1.4283  0.5460  0.8147  0.7701  2.0488  0.7743  9.1236  3.2901 13.588  2.9327 -4.464685      4.407406  
1 1 1 3  22 37 o 25.774  1.1873 6.8141  0.6104  6.1651  0.8439  7.5266  0.8841  24.470  1.7243 27.078  1.6326 -2.607735      2.374521  
1 1 1 3  22 38 o 9.3634  2.2358 0.8528  0.5569  0.1221  0.7787  1.6182  0.7969  7.0566  3.0400 11.670  3.2791 -4.613505      4.471526  
1 1 1 3  22 39 o 23.381  1.3141 5.7742  0.6130  6.1894  0.8638  5.3530  0.8700  24.280  1.7788 22.482  1.9348 1.797640       2.628290  
1 1 1 3  22 40 o 23.432  1.4530 5.8974  0.6706  5.7045  0.8709  6.1784  1.0511  23.105  1.8847 23.759  2.2121 -0.6544476     2.906077  
1 1 1 3  22 41 o 7.3130  2.2967 -0.0654 0.6467  -0.5431 0.7940  0.8754  1.1144  5.6707  2.6714 8.9553  3.7366 -3.284596      4.593338  
1 1 1 3  22 42 o 7.1892  2.2422 0.2325  0.6361  -0.2537 1.0718  0.4968  0.7903  6.8714  3.2012 7.5069  3.1404 -0.6355133     4.484382  
1 1 1 3  22 43 o 16.055  2.2181 3.4261  0.6865  3.3749  0.9546  3.4810  0.9880  15.976  3.0981 16.133  3.1752 -0.1565838     4.436229  
1 1 1 3  23 0  o 30.677  1.2837 9.4615  0.7846  9.4615  0.7846  9.4615  0.7846  30.677  1.2837 30.677  1.2837 0.000000       0.000000  
1 1 1 3  23 1  f 127.200 0.8453 161.760 2.1493  164.528 3.0980  159.191 2.9843  128.248 1.2078 126.152 1.1828 2.096184       1.690511  
1 1 1 3  23 2  o 182.368 1.1021 332.758 4.0198  332.475 5.6790  333.043 5.6909  182.291 1.5577 182.446 1.5596 -0.1556396     2.204247  
1 1 1 3  23 3  o 92.561  0.7821 85.489  1.4267  86.919  2.2241  84.489  1.8596  93.215  1.1930 91.907  1.0117 1.307930       1.564222  
1 1 1 3  23 4  o 159.891 1.0758 255.546 3.3968  257.312 5.2457  254.270 4.4576  160.359 1.6356 159.422 1.3980 0.9374695      2.151680  
1 1 1 3  23 5  o 43.602  0.8093 18.887  0.6936  19.709  1.0970  18.339  0.8953  44.386  1.2358 42.818  1.0454 1.567776       1.618669  
1 1 1 3  23 6  o 82.237  0.7551 67.880  1.2331  69.767  1.6611  65.563  1.8403  83.516  0.9945 80.957  1.1366 2.558517       1.510229  
1 1 1 3  23 7  o 71.074  0.8480 50.215  1.1234  49.664  1.3575  51.413  2.0012  70.464  0.9633 71.683  1.3958 -1.219467      1.695958  
1 1 1 3  23 8  f 149.493 1.0276 223.427 3.0328  222.405 3.9780  224.846 4.6865  149.092 1.3341 149.893 1.5633 -0.8009186     2.055145  
1 1 1 3  23 9  o 78.214  0.7544 60.560  1.1537  58.321  1.4707  64.141  1.8601  76.357  0.9630 80.071  1.1615 -3.713593      1.508842  
1 1 1 3  23 10 o 115.012 0.8010 132.310 1.8422  133.557 2.6350  131.117 2.5764  115.541 1.1403 114.482 1.1253 1.059387       1.602007  
1 1 1 3  23 11 o 38.101  0.7945 14.506  0.6045  13.401  0.8402  15.691  0.8704  36.599  1.1478 39.604  1.0989 -3.004574      1.589063  
1 1 1 3  23 12 o 88.966  0.7191 79.172  1.2794  78.530  1.7957  79.834  1.8232  88.600  1.0134 89.332  1.0205 -0.7323227     1.438156  
1 1 1 3  23 13 o 98.418  0.7479 96.807  1.4709  94.498  2.0322  99.348  2.1317  97.187  1.0455 99.648  1.0696 -2.461525      1.495717  
1 1 1 3  23 14 o 67.166  0.6870 45.131  0.9228  45.635  1.3123  44.637  1.2980  67.537  0.9715 66.795  0.9716 0.7421722      1.374011  
1 1 1 3  23 15 o 17.643  1.4565 3.1252  0.5043  2.3745  0.6936  3.9673  0.7345  15.388  2.2536 19.899  1.8456 -4.511347      2.912923  
1 1 1 3  23 16 o 64.360  0.7825 41.072  0.9827  39.792  1.2497  43.146  1.5906  63.063  0.9909 65.658  1.2113 -2.594925      1.564901  
1 1 1 3  23 17 o 162.453 1.0976 264.763 3.5441  268.581 4.7735  260.073 5.2905  163.775 1.4573 161.132 1.6417 2.643509       2.195182  
1 1 1 3  23 18 o 106.778 0.7939 114.087 1.6953  115.332 2.4195  112.887 2.3762  107.350 1.1269 106.206 1.1187 1.143242       1.587870  
1 1 1 3  23 19 o 118.371 0.8405 140.173 1.9889  142.863 2.8642  137.668 2.7640  119.467 1.1987 117.276 1.1784 2.190430       1.680956  
1 1 1 3  23 20 o 45.297  0.9926 20.048  0.8210  19.359  0.9709  21.778  1.5383  43.978  1.1038 46.617  1.6499 -2.638939      1.985113  
1 1 1 3  23 21 o 177.359 1.3413 313.215 4.4312  309.415 5.3506  321.513 7.9065  175.745 1.5222 178.973 2.2089 -3.227097      2.682589  
1 1 1 3  23 22 o 36.378  1.1758 13.127  0.8500  12.097  1.1273  14.483  1.2941  34.744  1.6223 38.012  1.7022 -3.268169      2.351500  
1 1 1 3  23 23 o 113.248 1.0484 128.384 2.3746  128.384 2.3746  ?       ?       113.248 1.0484 ?       ?      ?              ?         
1 1 1 3  23 24 o 40.412  1.1662 16.519  0.9285  17.325  1.2306  15.452  1.4149  41.578  1.4799 39.246  1.8027 2.332191       2.332301  
1 1 1 3  23 25 o 86.846  1.0067 74.903  1.6918  78.312  2.7961  72.934  2.1250  88.367  1.5821 85.325  1.2452 3.041420       2.013366  
1 1 1 3  23 26 o 63.987  0.8233 41.232  1.0444  42.886  1.4042  39.185  1.5623  65.439  1.0729 62.535  1.2491 2.903946       1.646665  
1 1 1 3  23 27 o 47.313  0.8685 22.483  0.7959  22.623  1.0089  22.254  1.2952  47.521  1.0616 47.105  1.3748 0.4168854      1.736938  
1 1 1 3  23 28 o 29.203  1.1702 8.7337  0.6606  9.2915  0.8490  7.8779  1.0516  30.428  1.3950 27.978  1.8793 2.450319       2.340498  
1 1 1 3  23 29 o 65.846  0.7644 43.450  1.0064  44.503  1.4357  42.432  1.4112  66.631  1.0774 65.061  1.0845 1.569435       1.528714  
1 1 1 3  23 30 o 55.753  0.7914 31.151  0.8820  29.976  1.2253  32.413  1.2705  54.663  1.1208 56.842  1.1175 -2.178616      1.582731  
1 1 1 3  23 31 f 17.257  1.8472 3.0286  0.6301  3.1578  0.9761  2.9363  0.8251  17.545  2.7816 16.969  2.4313 0.5760841      3.694353  
1 1 1 3  23 32 o 22.165  1.5337 5.0045  0.6778  5.5497  0.9748  4.4942  0.9431  23.348  2.0874 20.981  2.2475 2.367069       3.067335  
1 1 1 3  23 33 o 9.8489  2.3517 0.9745  0.5502  1.0038  0.7645  0.9431  0.7923  9.9287  3.2964 9.7691  3.3549 0.1595936      4.703383  
1 1 1 3  23 34 o 12.001  2.2214 1.6302  0.5841  0.7580  0.8621  2.3706  0.7943  9.2224  3.4583 14.779  2.7891 -5.556457      4.442791  
1 1 1 3  23 35 f 10.494  2.2989 1.2143  0.5332  1.3159  0.7428  1.1063  0.7658  10.875  3.2024 10.114  3.2990 0.7604675      4.597705  
1 1 1 3  23 36 o 22.959  1.2887 5.4368  0.5915  5.2601  0.8240  5.6247  0.8496  22.573  1.8252 23.344  1.8198 -0.7713718     2.577406  
1 1 1 3  23 37 f 20.797  1.4357 4.5952  0.5872  5.5128  0.8305  3.6781  0.8302  23.002  1.8053 18.591  2.2328 4.410725       2.871318  
1 1 1 3  23 38 o 10.783  2.2193 1.3521  0.5527  0.6533  0.7766  2.0693  0.7868  8.3183  3.2405 13.248  3.0332 -4.930097      4.438565  
1 1 1 3  23 39 o 17.238  1.9755 3.5648  0.6302  4.0965  0.8247  2.8188  0.9769  19.414  2.1240 15.062  3.3316 4.352438       3.951032  
1 1 1 3  23 40 o 18.332  2.0664 3.9603  0.6879  3.8871  0.8390  4.1105  1.2016  18.724  2.2404 17.940  3.4728 0.7832851      4.132728  
1 1 1 3  23 41 o 23.877  1.6016 6.4314  0.7210  6.4171  1.2310  6.4389  0.8896  23.379  2.6327 24.376  1.8248 -0.9974384     3.203270  
1 1 1 3  23 42 o 14.800  2.2355 2.8385  0.6393  2.2247  0.8361  3.7024  0.9919  12.725  3.2685 16.876  3.0507 -4.151367      4.471029  
1 1 1 3  24 0  o 127.397 1.3951 162.406 3.5536  162.406 3.5536  162.406 3.5536  127.397 1.3951 127.397 1.3951 0.000000       0.000000  
1 1 1 3  24 1  o 103.739 0.8818 107.523 1.8277  110.680 2.6597  104.698 2.5158  105.179 1.2644 102.299 1.2296 2.880089       1.763685  
1 1 1 3  24 2  o 61.633  0.7982 37.999  0.9838  38.237  1.4009  37.768  1.3820  61.824  1.1330 61.443  1.1246 0.3800201      1.596381  
1 1 1 3  24 3  o 95.495  0.7949 91.046  1.4971  90.146  1.9559  92.319  2.3263  94.929  1.0302 96.061  1.2108 -1.131500      1.589771  
1 1 1 3  24 4  f 52.879  0.7644 27.741  0.7935  26.818  1.0206  29.151  1.2618  51.778  0.9855 53.980  1.1687 -2.202335      1.528792  
1 1 1 3  24 5  o 92.603  0.7861 85.629  1.4343  84.876  1.8704  86.704  2.2348  92.112  1.0153 93.093  1.2003 -0.9807510     1.572111  
1 1 1 3  24 6  o 47.116  0.7165 22.207  0.6752  22.313  0.9577  22.102  0.9520  47.228  1.0139 47.004  1.0126 0.2241249      1.432995  
1 1 1 3  24 7  o 70.496  0.7469 49.422  1.0349  48.189  1.3368  51.267  1.6350  69.407  0.9630 71.585  1.1420 -2.177864      1.493865  
1 1 1 3  24 8  o 156.496 0.9833 245.072 3.0776  244.245 4.3299  245.916 4.3753  156.230 1.3858 156.762 1.3955 -0.5328674     1.966673  
1 1 1 3  24 9  o 59.024  0.6929 34.848  0.8180  35.172  1.1651  34.532  1.1486  59.295  0.9825 58.753  0.9775 0.5422783      1.385880  
1 1 1 3  24 10 o 63.459  0.6917 40.286  0.8778  40.244  1.2396  40.329  1.2433  63.425  0.9772 63.492  0.9791 -0.6705093E-01 1.383309  
1 1 1 3  24 11 o 95.512  0.7415 91.274  1.4165  91.363  2.0081  91.185  1.9984  95.559  1.0507 95.466  1.0466 0.9300995E-01  1.483037  
1 1 1 3  24 12 o 98.186  0.7505 96.450  1.4736  95.597  2.0673  97.331  2.1009  97.745  1.0575 98.627  1.0651 -0.8820496     1.500922  
1 1 1 3  24 13 o 108.110 0.7875 116.955 1.7026  116.278 2.3976  117.644 2.4184  107.795 1.1121 108.426 1.1152 -0.6313553     1.574950  
1 1 1 3  24 14 o 33.779  0.8715 11.418  0.5886  11.067  0.8271  11.779  0.8379  33.252  1.2437 34.305  1.2212 -1.053272      1.743027  
1 1 1 3  24 15 o 121.402 0.8414 147.489 2.0427  149.089 2.9182  145.953 2.8602  122.047 1.1955 120.758 1.1843 1.289406       1.682791  
1 1 1 3  24 16 o 70.980  0.7138 50.415  1.0134  50.700  1.4318  50.129  1.4344  71.181  1.0057 70.779  1.0133 0.4022980      1.427678  
1 1 1 3  24 17 o 96.921  0.7633 93.995  1.4795  95.233  2.1092  92.796  2.0760  97.549  1.0811 96.293  1.0780 1.256065       1.526664  
1 1 1 3  24 18 o 25.734  1.1462 6.6522  0.5870  7.4652  0.8342  5.8549  0.8261  27.298  1.5279 24.170  1.7089 3.128345       2.292323  
1 1 1 3  24 19 o 71.045  0.8282 50.463  1.1757  49.156  1.6197  51.919  1.7092  70.075  1.1557 72.015  1.1867 -1.940369      1.656493  
1 1 1 3  24 20 o 55.979  0.8598 31.377  0.9624  31.643  1.3496  31.102  1.3728  56.221  1.2002 55.737  1.2315 0.4839439      1.719619  
1 1 1 3  24 21 o 90.138  0.7835 81.125  1.3603  80.554  1.7048  82.127  2.2571  89.715  0.9501 90.560  1.2462 -0.8449707     1.567043  
1 1 1 3  24 22 o 88.291  0.9579 78.018  1.6915  78.018  1.6915  ?       ?       88.291  0.9579 ?       ?      ?              ?         
1 1 1 3  24 23 o 72.506  0.9838 52.948  1.4131  54.809  1.8926  50.602  2.1243  73.965  1.2794 71.046  1.4950 2.919266       1.967680  
1 1 1 3  24 24 o 45.766  1.0863 21.203  0.9755  19.866  1.5079  22.166  1.2793  44.500  1.6943 47.032  1.3600 -2.532635      2.172598  
1 1 1 3  24 25 o 56.022  0.8095 31.538  0.8838  31.873  1.1328  31.015  1.4129  56.416  1.0040 55.628  1.2700 0.7883072      1.618901  
1 1 1 3  24 26 o 40.281  0.9523 16.475  0.7423  17.140  0.9487  15.426  1.1922  41.357  1.1469 39.204  1.5205 2.153790       1.904578  
1 1 1 3  24 27 o 32.663  1.0692 10.627  0.6799  10.345  0.8619  11.090  1.1060  32.110  1.3422 33.216  1.6648 -1.105820      2.138486  
1 1 1 3  24 28 o 16.545  1.8650 2.7234  0.6017  2.5518  0.7603  3.0113  0.9846  15.881  2.3937 17.208  2.8607 -1.327831      3.730040  
1 1 1 3  24 29 o 64.734  0.8063 42.303  1.0167  43.223  1.3061  40.887  1.6197  65.659  0.9946 63.808  1.2692 1.851200       1.612504  
1 1 1 3  24 30 o 49.656  0.8098 24.759  0.8041  24.109  1.1271  25.433  1.1474  48.991  1.1503 50.320  1.1401 -1.329369      1.619609  
1 1 1 3  24 31 o 11.622  2.4700 1.4272  0.6437  0.9215  0.9268  1.8984  0.8946  10.026  3.6099 13.219  3.3724 -3.193309      4.940042  
1 1 1 3  24 32 o 23.518  1.3248 5.6281  0.6191  5.6329  0.8300  5.6221  0.9293  23.553  1.7620 23.484  1.9787 0.6896400E-01  2.649504  
1 1 1 3  24 33 o 25.281  1.1809 6.5269  0.5962  6.8472  0.8374  6.1974  0.8492  25.927  1.6149 24.634  1.7235 1.292198       2.361875  
1 1 1 3  24 34 o 23.318  1.2753 5.5737  0.5888  4.5818  0.8104  6.6832  0.8571  21.083  1.9219 25.554  1.6770 -4.471075      2.550692  
1 1 1 3  24 35 f 15.924  1.8652 2.8110  0.5594  3.6576  0.7859  1.9415  0.7964  18.734  2.0976 13.114  3.0847 5.619809       3.730307  
1 1 1 3  24 36 f 8.6100  2.2968 0.7029  0.5427  0.8389  0.7642  0.5646  0.7708  9.0193  3.2750 8.2007  3.2211 0.8185396      4.593584  
1 1 1 3  24 37 o 7.2411  2.1766 0.2312  0.5514  0.2026  0.7776  0.2600  0.7820  7.1678  3.0614 7.3143  3.0948 -0.1465073     4.353192  
1 1 1 3  24 38 o 9.1961  2.3213 0.9738  0.5511  1.2573  0.7705  0.6770  0.7885  10.112  3.3093 8.2799  3.2561 1.832401       4.642575  
1 1 1 3  24 39 o 37.179  1.1910 14.505  0.8432  14.230  1.0417  15.028  1.4361  36.979  1.4085 37.380  1.9209 -0.4005737     2.382016  
1 1 1 3  24 40 o 24.395  1.4087 6.5474  0.6805  6.5666  1.0346  6.5327  0.9034  24.265  2.1319 24.526  1.8418 -0.2610931     2.817321  
1 1 1 3  24 41 o 17.030  2.5572 0.0000  0.0000  ?       ?       3.4794  0.8710  ?       ?      17.030  2.5572 ?              ?         
1 1 1 3  24 42 f 5.9712  2.0020 -0.3783 0.6433  -0.4648 0.8991  -0.2876 0.9209  5.8314  2.7834 6.1110  2.8782 -0.2795582     4.003964  
1 1 1 3  25 0  o 37.299  1.3477 13.971  1.0025  13.971  1.0025  13.971  1.0025  37.299  1.3477 37.299  1.3477 0.000000       0.000000  
1 1 1 3  25 1  o 122.387 0.9664 149.836 2.3647  147.948 3.2962  151.839 3.3945  121.593 1.3554 123.180 1.3778 -1.587051      1.932773  
1 1 1 3  25 2  o 144.392 1.2043 208.553 3.3953  207.978 4.3506  209.450 5.4303  144.154 1.5090 144.631 1.8773 -0.4763947     2.408597  
1 1 1 3  25 3  o 52.305  0.7613 27.075  0.7836  25.814  1.0110  28.972  1.2403  50.798  0.9951 53.812  1.1525 -3.014111      1.522620  
1 1 1 3  25 4  o 55.979  0.7536 31.384  0.8342  31.582  1.1021  31.119  1.2765  56.187  0.9808 55.771  1.1444 0.4166718      1.507167  
1 1 1 3  25 5  o 72.816  0.7443 53.074  1.0721  53.241  1.4169  52.851  1.6400  72.952  0.9711 72.680  1.1282 0.2723160      1.488591  
1 1 1 3  25 6  o 35.722  0.8302 12.771  0.5930  12.997  0.8345  12.541  0.8428  36.041  1.1578 35.403  1.1903 0.6378326      1.660467  
1 1 1 3  25 7  o 120.714 0.8298 145.770 2.0029  144.096 2.7956  147.537 2.8711  120.002 1.1648 121.425 1.1822 -1.423241      1.659663  
1 1 1 3  25 8  o 67.798  0.6911 45.980  0.9370  46.624  1.3355  45.355  1.3151  68.265  0.9782 67.330  0.9766 0.9355011      1.382213  
1 1 1 3  25 9  o 53.454  0.7066 28.579  0.7552  28.104  1.0553  29.078  1.0814  52.999  0.9956 53.909  1.0030 -0.9103394     1.413171  
1 1 1 3  25 10 o 78.087  0.7066 60.981  1.1032  59.880  1.5367  62.152  1.5847  77.360  0.9932 78.814  1.0053 -1.453377      1.413198  
1 1 1 3  25 11 o 33.489  0.8869 11.231  0.5937  10.884  0.8436  11.572  0.8357  32.975  1.2792 34.003  1.2289 -1.027287      1.773807  
1 1 1 3  25 12 o 93.170  0.7466 86.694  1.3894  90.118  2.0296  83.674  1.9061  94.897  1.0693 91.443  1.0422 3.454033       1.493216  
1 1 1 3  25 13 o 15.877  1.6298 2.5359  0.5155  2.7934  0.7286  2.2779  0.7293  16.688  2.1831 15.065  2.4205 1.623564       3.259562  
1 1 1 3  25 14 o 72.378  0.7113 52.342  1.0287  54.247  1.4937  50.623  1.4189  73.629  1.0144 71.127  0.9974 2.501472       1.422604  
1 1 1 3  25 15 o 54.779  0.7278 30.022  0.7973  30.415  1.1391  29.645  1.1163  55.130  1.0331 54.428  1.0255 0.7016716      1.455637  
1 1 1 3  25 16 o 41.471  0.8175 17.213  0.6776  16.405  0.9504  18.047  0.9664  40.482  1.1739 42.461  1.1380 -1.978493      1.634988  
1 1 1 3  25 17 o 39.646  0.9064 15.588  0.7137  16.983  1.0900  14.540  0.9442  41.183  1.3234 38.108  1.2388 3.074039       1.812784  
1 1 1 3  25 18 o 147.890 1.1070 218.918 3.2710  214.908 4.5077  223.377 4.7538  146.466 1.5388 149.314 1.5919 -2.848511      2.214064  
1 1 1 3  25 19 o 85.282  0.8624 72.825  1.4709  73.363  2.0769  72.283  2.0835  85.599  1.2132 84.965  1.2261 0.6336060      1.724814  
1 1 1 3  25 20 o 64.872  0.7581 42.125  0.9835  42.963  1.3975  41.304  1.3844  65.511  1.0666 64.233  1.0776 1.277992       1.516261  
1 1 1 3  25 21 o 39.169  1.0683 15.156  0.7902  14.727  0.9630  16.040  1.3827  38.347  1.2557 39.991  1.7288 -1.644672      2.136692  
1 1 1 3  25 22 o 44.321  1.1190 19.841  0.9777  20.620  1.2937  18.803  1.4930  45.355  1.4262 43.287  1.7246 2.068348       2.237919  
1 1 1 3  25 23 o 149.110 1.2814 221.687 3.6981  229.125 6.0933  217.349 4.6530  151.008 2.0175 147.212 1.5804 3.795990       2.562828  
1 1 1 3  25 24 o 13.430  2.3443 1.9547  0.6338  2.3625  0.8432  1.4247  0.9612  15.029  2.9089 11.831  3.6772 3.198388       4.688689  
1 1 1 3  25 25 o 30.354  1.1271 9.2551  0.6635  9.2632  0.8416  9.2417  1.0787  30.387  1.3848 30.321  1.7788 0.6634331E-01  2.254246  
1 1 1 3  25 26 o 78.467  0.7960 61.321  1.2032  60.257  1.5044  63.209  2.0043  77.554  0.9699 79.380  1.2624 -1.826210      1.592022  
1 1 1 3  25 27 o 11.381  2.4389 1.3310  0.5910  1.3221  0.7491  1.3455  0.9618  11.229  3.1870 11.533  3.6927 -0.3038540     4.877779  
1 1 1 3  25 28 o 34.658  1.0358 12.216  0.6952  12.655  0.8886  11.523  1.1164  35.497  1.2516 33.818  1.6507 1.679359       2.071515  
1 1 1 3  25 29 o 14.038  2.0550 1.8491  0.5817  0.8229  0.7325  3.6009  0.9570  9.3110  3.2232 18.765  2.5501 -9.454025      4.109977  
1 1 1 3  25 30 o 29.202  1.2263 8.6795  0.7123  7.7919  1.0206  9.5224  0.9946  27.716  1.8411 30.688  1.6204 -2.972424      2.452624  
1 1 1 3  25 31 o 28.439  1.2490 8.1848  0.7087  9.0319  1.0350  7.4371  0.9724  29.827  1.7349 27.051  1.7973 2.775978       2.498070  
1 1 1 3  25 32 f 37.094  0.9146 13.934  0.6781  14.346  0.9528  13.512  0.9653  37.660  1.2651 36.529  1.3213 1.130741       1.829278  
1 1 1 3  25 33 f 8.0467  2.2242 0.4556  0.5300  0.7336  0.7482  0.1758  0.7508  8.8299  3.2372 7.2636  3.0510 1.566293       4.448362  
1 1 1 3  25 34 o 18.785  1.4964 3.7109  0.5544  4.3710  0.7817  3.0426  0.7864  20.555  1.9014 17.014  2.3111 3.540829       2.992756  
1 1 1 3  25 35 o 26.871  1.1662 7.4525  0.6260  6.9630  0.8750  7.9657  0.8959  25.948  1.6861 27.793  1.6117 -1.845108      2.332490  
1 1 1 3  25 36 o 31.350  1.0485 10.165  0.6567  10.812  0.9381  9.5434  0.9196  32.351  1.4498 30.349  1.5150 2.001558       2.096972  
1 1 1 3  25 37 o 13.378  2.1714 2.1579  0.5697  2.0369  0.8054  2.2792  0.8059  12.941  3.1393 13.815  3.0006 -0.8747368     4.342715  
1 1 1 3  25 38 o 20.260  1.8609 4.7508  0.6961  4.9407  0.8540  4.3748  1.2016  21.397  1.9955 19.124  3.1416 2.272898       3.721798  
1 1 1 3  25 39 f 9.4631  2.4319 1.1829  0.6123  1.4492  0.8189  0.8452  0.9221  10.350  3.4116 8.5758  3.4667 1.774673       4.863791  
1 1 1 3  25 40 o 7.9584  2.3362 0.0166  0.6517  1.8518  1.1178  -0.9287 0.8022  10.801  3.9570 5.1163  2.4847 5.684288       4.672377  
1 1 1 3  25 41 o 6.6080  2.1499 0.0108  0.6578  0.0725  0.9096  -0.0568 0.9525  6.6554  3.0394 6.5606  3.0414 0.9489155E-01  4.299798  
1 1 1 3  26 0  o 59.208  0.9861 35.094  1.1670  35.094  1.1670  35.094  1.1670  59.208  0.9861 59.208  0.9861 0.000000       0.000000  
1 1 1 3  26 1  o 132.344 0.8822 175.278 2.3348  174.205 3.2804  176.380 3.3239  131.934 1.2432 132.754 1.2519 -0.8204498     1.764316  
1 1 1 3  26 2  o 78.253  0.7674 61.227  1.1860  61.564  1.8297  60.983  1.5574  78.435  1.1664 78.071  0.9975 0.3638992      1.534724  
1 1 1 3  26 3  o 111.838 0.8638 125.299 1.9137  124.289 2.9079  126.070 2.5418  111.434 1.3048 112.242 1.1323 -0.8084106     1.727556  
1 1 1 3  26 4  o 51.764  0.7738 26.789  0.7932  26.982  1.2119  26.644  1.0491  51.924  1.1670 51.603  1.0165 0.3212471      1.547613  
1 1 1 3  26 5  o 61.183  0.8549 37.033  0.9834  38.719  1.7315  36.230  1.1948  62.191  1.3921 60.175  0.9927 2.015488       1.709806  
1 1 1 3  26 6  f 111.745 0.8649 124.721 1.9073  123.437 2.4954  126.526 2.9578  111.062 1.1234 112.428 1.3154 -1.366096      1.729870  
1 1 1 3  26 7  o 39.762  0.8588 15.808  0.6761  15.713  0.8937  15.935  1.0338  39.625  1.1277 39.900  1.2955 -0.2746773     1.717532  
1 1 1 3  26 8  o 72.125  0.7605 52.099  1.0873  52.385  1.4470  51.729  1.6479  72.356  0.9999 71.895  1.1460 0.4613037      1.520938  
1 1 1 3  26 9  o 116.320 0.8859 135.464 2.0412  135.646 2.7070  135.222 3.1077  116.419 1.1626 116.221 1.3370 0.1978073      1.771800  
1 1 1 3  26 10 o 101.854 0.7758 103.822 1.5804  103.550 2.2322  104.095 2.2378  101.720 1.0972 101.988 1.0971 -0.2672577     1.551605  
1 1 1 3  26 11 o 83.099  0.7244 69.067  1.2036  67.774  1.6775  70.439  1.7280  82.298  1.0191 83.900  1.0298 -1.602173      1.448842  
1 1 1 3  26 12 o 140.137 0.9244 196.580 2.5905  195.215 3.6343  197.989 3.6935  139.643 1.3013 140.630 1.3132 -0.9871979     1.848744  
1 1 1 3  26 13 o 60.087  0.7196 36.119  0.8646  36.796  1.2372  35.472  1.2089  60.637  1.0202 59.537  1.0152 1.100296       1.439260  
1 1 1 3  26 14 o 41.353  0.8200 17.115  0.6781  17.407  0.9678  16.833  0.9504  41.700  1.1604 41.006  1.1588 0.6942024      1.639958  
1 1 1 3  26 15 o 13.471  2.0416 1.9510  0.5506  1.0748  0.8039  2.7253  0.7556  10.468  3.3782 16.474  2.2934 -6.005994      4.083144  
1 1 1 3  26 16 o 42.305  0.9241 17.920  0.7818  17.920  1.0970  17.920  1.1145  42.305  1.2965 42.304  1.3172 0.6561279E-03  1.848265  
1 1 1 3  26 17 o 26.626  1.2631 7.1115  0.6723  7.2251  0.9408  6.9929  0.9611  26.845  1.7522 26.408  1.8197 0.4376678      2.526150  
1 1 1 3  26 18 o 21.242  1.3780 4.5321  0.5848  4.7252  0.8231  4.3351  0.8312  21.701  1.8963 20.782  1.9998 0.9191360      2.755949  
1 1 1 3  26 19 o 23.331  1.4387 5.3316  0.6596  4.7984  0.8429  6.1742  1.0596  21.868  1.9272 24.795  2.1367 -2.927822      2.877458  
1 1 1 3  26 20 o 49.730  0.9670 24.785  0.9618  24.505  1.3576  25.067  1.3627  49.448  1.3728 50.013  1.3624 -0.5648880     1.934057  
1 1 1 3  26 21 o 23.804  1.6816 5.6722  0.7920  5.5072  1.0397  5.9005  1.2225  23.403  2.2213 24.205  2.5254 -0.8018551     3.363268  
1 1 1 3  26 22 o 27.121  1.3611 7.3981  0.7374  6.9831  1.0423  7.8140  1.0435  26.355  1.9773 27.886  1.8711 -1.531687      2.722274  
1 1 1 3  26 23 o 53.909  1.0620 27.642  1.0986  24.181  1.3438  34.617  1.9077  49.103  1.3684 58.715  1.6245 -9.613003      2.124036  
1 1 1 3  26 24 o 61.862  0.8008 38.773  0.9668  40.435  1.2534  36.331  1.5190  63.534  0.9864 60.190  1.2619 3.343502       1.601631  
1 1 1 3  26 25 o 99.390  0.8351 99.073  1.6075  99.100  2.0342  99.028  2.6231  99.443  1.0228 99.337  1.3203 0.1061859      1.670143  
1 1 1 3  26 26 o 67.962  0.8004 46.298  1.0538  46.227  1.3334  46.415  1.7198  67.917  0.9817 68.007  1.2644 -0.9023285E-01 1.600755  
1 1 1 3  26 27 o 37.459  1.0187 14.338  0.7505  15.827  1.0104  12.505  1.1208  39.687  1.2729 35.231  1.5907 4.456333       2.037316  
1 1 1 3  26 28 o 15.441  1.9672 2.3604  0.5816  1.7545  0.7385  3.3502  0.9439  12.802  2.9439 18.081  2.6101 -5.278685      3.934382  
1 1 1 3  26 29 o 10.835  2.4428 1.1528  0.6060  0.7665  0.8001  1.6727  0.9282  9.2481  3.3517 12.423  3.5547 -3.174767      4.885651  
1 1 1 3  26 30 o 13.264  2.4333 2.0000  0.6494  2.2675  0.8205  1.5514  1.0626  14.499  2.9321 12.030  3.8842 2.468328       4.866633  
1 1 1 3  26 31 o 6.7432  2.0649 -0.0371 0.5170  -0.1960 0.7201  0.1320  0.7428  6.3302  2.8152 7.1562  3.0215 -0.8260059     4.129795  
1 1 1 3  26 32 o 31.361  1.0157 10.003  0.6369  9.8619  0.8890  10.151  0.9129  31.137  1.4276 31.584  1.4452 -0.4471436     2.031433  
1 1 1 3  26 33 o 41.456  0.9297 17.400  0.7624  17.005  1.0018  17.945  1.1754  40.944  1.2234 41.968  1.4003 -1.024620      1.859476  
1 1 1 3  26 34 o 13.032  2.1371 1.9491  0.5484  1.6603  0.7702  2.2460  0.7810  11.960  3.1688 14.104  2.8685 -2.143937      4.274243  
1 1 1 3  26 35 o 6.5917  2.0526 -0.0949 0.5409  -0.4975 0.7627  0.3126  0.7674  5.7875  2.6978 7.3959  3.0943 -1.608348      4.105255  
1 1 1 3  26 36 o 17.262  1.6721 3.2838  0.5731  2.8469  0.8051  3.7327  0.8160  15.990  2.5174 18.533  2.2014 -2.542867      3.344142  
1 1 1 3  26 37 o 10.808  2.6192 1.4298  0.6549  1.1847  0.8046  1.9107  1.1271  9.8054  3.3797 11.811  4.0024 -2.005227      5.238419  
1 1 1 3  26 38 o 24.257  1.5613 6.4899  0.7227  6.1870  0.8914  7.0708  1.2345  23.828  1.8705 24.686  2.5005 -0.8580475     3.122688  
1 1 1 3  26 39 o 15.557  2.3744 3.5274  0.7532  2.0361  1.1533  4.6364  0.9946  11.301  4.0312 19.813  2.5100 -8.512359      4.748726  
1 1 1 3  26 40 o 10.238  2.3286 1.2532  0.6889  2.9210  1.0110  -0.1929 0.9414  14.101  3.5776 6.3753  2.9817 7.725483       4.657206  
1 1 1 3  27 0  o 97.035  1.0655 94.223  2.0673  94.223  2.0673  94.223  2.0673  97.035  1.0655 97.035  1.0655 0.000000       0.000000  
1 1 1 3  27 1  o 39.796  0.7998 15.846  0.6365  15.526  0.8934  16.176  0.9070  39.388  1.1341 40.204  1.1280 -0.8159790     1.599550  
1 1 1 3  27 2  o 31.934  0.9119 10.212  0.5822  9.8823  0.8246  10.540  0.8220  31.420  1.3122 32.449  1.2667 -1.029329      1.823796  
1 1 1 3  27 3  o 103.412 0.7755 107.015 1.6039  107.520 2.2808  106.521 2.2559  103.653 1.1002 103.171 1.0933 0.4824448      1.551034  
1 1 1 3  27 4  o 96.111  0.7534 92.428  1.4480  93.268  2.0632  91.613  2.0328  96.540  1.0685 95.681  1.0623 0.8595505      1.506726  
1 1 1 3  27 5  o 105.984 0.7872 112.410 1.6685  113.048 2.3713  111.785 2.3480  106.282 1.1156 105.687 1.1108 0.5949783      1.574316  
1 1 1 3  27 6  f 103.604 0.8432 107.556 1.7308  106.529 2.6274  108.344 2.3006  103.160 1.2734 104.048 1.1056 -0.8880997     1.686388  
1 1 1 3  27 7  o 113.706 0.8813 129.636 1.9888  127.588 2.9913  131.259 2.6626  112.892 1.3248 114.519 1.1625 -1.626823      1.762551  
1 1 1 3  27 8  o 124.644 0.9280 155.539 2.2897  155.472 3.4973  155.588 3.0291  124.610 1.4033 124.677 1.2148 -0.6608582E-01 1.856068  
1 1 1 3  27 9  o 74.815  0.7745 55.824  1.1455  57.265  1.7693  54.784  1.5031  75.639  1.1696 73.991  1.0158 1.648468       1.549081  
1 1 1 3  27 10 o 17.092  1.7961 2.9838  0.5592  1.6238  0.7453  4.7357  0.8459  12.453  3.0193 21.732  1.9462 -9.278559      3.592239  
1 1 1 3  27 11 o 88.566  0.7997 78.456  1.4024  78.081  1.8549  78.957  2.1426  88.325  1.0500 88.807  1.2063 -0.4821701     1.599317  
1 1 1 3  27 12 o 18.230  1.5940 3.2534  0.5676  2.3957  0.7460  4.4323  0.8746  15.442  2.4155 21.017  2.0806 -5.574770      3.188049  
1 1 1 3  27 13 o 29.365  1.1509 8.6399  0.6755  9.0468  0.9618  8.2436  0.9490  30.048  1.6004 28.682  1.6544 1.366838       2.301775  
1 1 1 3  27 14 o 69.206  0.8334 47.885  1.1524  46.634  1.5879  49.276  1.6750  68.254  1.1633 70.158  1.1937 -1.904572      1.666774  
1 1 1 3  27 15 o 33.540  1.0731 11.270  0.7198  11.099  1.0112  11.446  1.0247  33.281  1.5192 33.799  1.5159 -0.5175285     2.146146  
1 1 1 3  27 16 o 20.311  1.5062 4.1498  0.6068  4.1983  0.8104  4.0879  0.9154  20.452  1.9813 20.170  2.2693 0.2822151      3.012489  
1 1 1 3  27 17 f 8.5059  2.3247 0.4184  0.5880  0.8005  0.7701  -0.1161 0.9108  9.4463  3.3015 7.5655  3.2739 1.880842       4.649500  
1 1 1 3  27 18 o 84.545  0.8943 71.321  1.5084  75.600  2.2326  67.727  2.0460  86.866  1.2851 82.223  1.2442 4.642677       1.788688  
1 1 1 3  27 19 o 22.376  1.6494 5.0541  0.7352  5.2784  1.0107  4.8021  1.0715  22.912  2.2056 21.840  2.4530 1.072359       3.298799  
1 1 1 3  27 20 o 13.939  2.6209 1.9539  0.7322  2.5459  1.1875  1.5907  0.9301  15.507  3.8434 12.371  3.5642 3.135448       5.241724  
1 1 1 3  27 21 o 62.181  0.8889 38.748  1.1052  37.720  1.5505  39.810  1.5758  61.342  1.2638 63.020  1.2503 -1.678135      1.777748  
1 1 1 3  27 22 o 47.173  0.9800 22.294  0.9239  23.481  1.3324  21.196  1.2823  48.381  1.3770 45.964  1.3949 2.416550       1.960078  
1 1 1 3  27 23 o 78.525  0.7963 62.056  1.2169  62.896  1.5572  60.739  1.9505  79.233  0.9827 77.817  1.2533 1.415840       1.592561  
1 1 1 3  27 24 o 102.594 0.8502 104.939 1.6801  103.270 2.1014  107.896 2.7973  101.509 1.0351 103.678 1.3490 -2.168816      1.700376  
1 1 1 3  27 25 o 51.473  0.8595 26.641  0.8592  26.795  1.0933  26.392  1.3892  51.691  1.0575 51.254  1.3552 0.4363594      1.719039  
1 1 1 3  27 26 o 29.369  1.1671 8.7096  0.6623  8.7352  0.8359  8.6663  1.0855  29.461  1.4187 29.278  1.8537 0.1825962      2.334298  
1 1 1 3  27 27 o 19.209  1.6128 3.8642  0.5847  4.1043  0.7305  3.4363  0.9754  20.131  1.8145 18.287  2.6669 1.843792       3.225658  
1 1 1 3  27 28 o 7.6973  2.2874 0.0668  0.6005  -0.2250 0.7976  0.4488  0.9125  6.7167  2.9776 8.6779  3.4731 -1.961226      4.574778  
1 1 1 3  27 29 o 16.553  2.1228 2.8374  0.6544  2.5198  0.8104  3.4325  1.1095  15.340  2.7401 17.765  3.2430 -2.424399      4.245628  
1 1 1 3  27 30 o 7.7753  2.2268 0.1166  0.5379  -0.2897 0.6647  0.8870  0.9154  5.8682  2.6533 9.6824  3.5768 -3.814147      4.453531  
1 1 1 3  27 31 o 13.135  2.0120 1.8886  0.5299  1.2458  0.7354  2.5830  0.7643  10.596  3.2012 15.674  2.4382 -5.078202      4.023957  
1 1 1 3  27 32 o 11.052  2.2357 1.3675  0.5388  0.9135  0.7585  1.8300  0.7655  9.3705  3.2763 12.734  3.0428 -3.363318      4.471358  
1 1 1 3  27 33 o 14.688  1.9197 2.3991  0.5475  2.8477  0.7787  1.9605  0.7700  16.308  2.3876 13.068  3.0068 3.239665       3.839481  
1 1 1 3  27 34 o 9.0873  2.2597 0.8921  0.5336  1.2850  0.7422  0.4717  0.7677  10.377  3.2324 7.7974  3.1585 2.579886       4.519367  
1 1 1 3  27 35 o 16.954  1.7976 3.2501  0.5760  2.3821  0.7987  4.1911  0.8316  14.212  2.9102 19.697  2.1110 -5.484547      3.595252  
1 1 1 3  27 36 f 11.161  2.6162 1.7643  0.7106  2.0421  0.7837  0.4789  1.6858  12.934  3.0713 9.3884  4.2363 3.545372       5.232447  
1 1 1 3  27 37 o 14.024  2.5185 2.5430  0.6753  2.2236  0.8217  3.2075  1.1851  13.122  3.1634 14.926  3.9196 -1.803667      5.036908  
1 1 1 3  27 38 o 10.249  2.6579 1.4149  0.6798  2.1108  1.1910  1.0785  0.8280  11.471  4.0960 9.0271  3.3884 2.443828       5.315854  
1 1 1 3  27 39 o 19.529  2.5110 4.5004  0.7817  7.2566  1.7955  3.8558  0.8684  21.069  4.4040 17.990  2.4135 3.078625       5.022002  
1 1 1 3  28 0  f 105.536 1.1144 111.461 2.3516  111.461 2.3516  111.461 2.3516  105.536 1.1144 105.536 1.1144 0.000000       0.000000  
1 1 1 3  28 1  o 102.027 0.7776 104.177 1.5868  104.515 2.2479  103.841 2.2402  102.192 1.0998 101.862 1.0996 0.3300705      1.555232  
1 1 1 3  28 2  o 62.657  0.7146 39.267  0.8952  38.566  1.2478  40.010  1.2850  62.081  1.0050 63.232  1.0161 -1.151226      1.429138  
1 1 1 3  28 3  o 57.424  0.7242 32.997  0.8317  32.643  1.1725  33.356  1.1799  57.114  1.0265 57.735  1.0218 -0.6207237     1.448336  
1 1 1 3  28 4  o 35.582  0.8826 12.675  0.6277  13.318  0.8931  12.048  0.8823  36.475  1.2243 34.690  1.2717 1.784195       1.765252  
1 1 1 3  28 5  o 119.363 0.8408 142.616 2.0072  141.943 2.8250  143.303 2.8525  119.079 1.1862 119.647 1.1920 -0.5683594     1.681654  
1 1 1 3  28 6  o 80.241  0.7280 64.425  1.1681  65.113  1.6705  63.766  1.6340  80.660  1.0355 79.822  1.0236 0.8377991      1.456030  
1 1 1 3  28 7  o 37.541  0.8657 14.109  0.6499  14.381  0.9228  13.842  0.9155  37.900  1.2175 37.182  1.2311 0.7179680      1.731415  
1 1 1 3  28 8  o 70.707  0.7256 49.978  1.0251  51.371  1.4883  48.720  1.4140  71.643  1.0387 69.771  1.0133 1.871696       1.451131  
1 1 1 3  28 9  o 88.090  0.7483 77.635  1.3180  79.045  1.8906  76.301  1.8383  88.868  1.0637 87.313  1.0527 1.555389       1.496561  
1 1 1 3  28 10 o 62.072  0.7920 38.728  0.9726  37.404  1.4748  39.747  1.2938  61.125  1.2064 63.020  1.0265 -1.895596      1.583994  
1 1 1 3  28 11 o 24.114  1.3867 5.7866  0.6488  6.0165  1.0639  5.6505  0.8185  24.484  2.1727 23.744  1.7237 0.7404766      2.773368  
1 1 1 3  28 12 o 59.869  0.9239 35.786  1.0894  36.510  1.7028  35.284  1.4175  60.373  1.4102 59.364  1.1939 1.008408       1.847768  
1 1 1 3  28 13 o 23.057  1.5582 5.1872  0.7079  6.5636  1.1099  4.2434  0.9191  25.563  2.1708 20.552  2.2360 5.011772       3.116415  
1 1 1 3  28 14 f 72.411  0.8108 52.724  1.1655  54.615  1.5724  50.419  1.7363  73.864  1.0644 70.958  1.2234 2.905785       1.621645  
1 1 1 3  28 15 o 16.021  2.1711 2.5798  0.6533  2.2817  0.8192  3.1006  1.0827  14.800  2.8700 17.243  3.2585 -2.442952      4.342149  
1 1 1 3  28 16 o 13.786  2.5676 2.0222  0.7168  2.2148  0.9415  1.7567  1.1057  14.505  3.3161 13.066  3.9209 1.439391       5.135160  
1 1 1 3  28 17 o 64.564  1.2632 41.759  1.6311  41.759  1.6311  ?       ?       64.564  1.2632 ?       ?      ?              ?         
1 1 1 3  28 18 o 15.970  2.2079 2.6881  0.6847  2.0219  0.9885  3.3025  0.9493  13.846  3.5522 18.094  2.6232 -4.247882      4.415842  
1 1 1 3  28 19 o 15.252  2.3044 2.4497  0.6830  2.7685  0.9778  2.1460  0.9544  16.259  3.1182 14.245  3.3937 2.014109       4.608768  
1 1 1 3  28 20 o 85.021  0.8934 72.469  1.5191  73.026  2.1597  71.924  2.1373  85.344  1.2653 84.699  1.2617 0.6459198      1.786827  
1 1 1 3  28 21 o 67.999  0.7901 46.286  1.0738  44.546  1.4872  48.182  1.5521  66.665  1.1154 69.333  1.1193 -2.667374      1.580212  
1 1 1 3  28 22 o 60.250  0.8835 36.612  1.0487  37.634  1.3807  35.220  1.6124  61.267  1.1268 59.234  1.3610 2.032543       1.766911  
1 1 1 3  28 23 o 69.077  0.8016 47.559  1.0674  46.768  1.3363  48.954  1.7745  68.314  0.9780 69.841  1.2704 -1.526772      1.603247  
1 1 1 3  28 24 o 27.123  1.2267 7.3368  0.6457  7.0862  0.8135  7.7635  1.0617  26.530  1.5331 27.716  1.9153 -1.186367      2.453304  
1 1 1 3  28 25 o 59.764  0.8124 35.920  0.9419  36.040  1.1959  35.725  1.5285  59.929  0.9977 59.599  1.2823 0.3296890      1.624725  
1 1 1 3  28 26 o 10.846  2.4020 1.1977  0.5616  1.0907  0.7022  1.3876  0.9355  10.204  3.1372 11.488  3.6381 -1.283351      4.803963  
1 1 1 3  28 27 o 38.337  1.0211 14.896  0.7774  15.339  1.0488  14.355  1.1582  38.998  1.3447 37.677  1.5371 1.321117       2.042238  
1 1 1 3  28 28 o 32.487  1.2681 11.105  0.7776  11.939  0.9758  9.6534  1.2873  34.333  1.4211 30.641  2.1006 3.691690       2.536164  
1 1 1 3  28 29 o 17.082  1.8603 2.8437  0.5884  2.4967  0.6941  3.7300  1.1094  15.495  2.2396 18.669  2.9711 -3.174148      3.720663  
1 1 1 3  28 30 o 7.2228  2.1698 0.1272  0.5341  0.0739  0.6808  0.2127  0.8614  6.7103  2.8652 7.7353  3.2594 -1.025070      4.339684  
1 1 1 3  28 31 o 16.437  1.9215 3.1623  0.5671  3.7724  0.7231  2.1876  0.9140  19.083  1.8946 13.790  3.3436 5.293096       3.843097  
1 1 1 3  28 32 o 13.302  2.1260 2.0414  0.5528  1.9629  0.7782  2.1213  0.7853  13.021  3.0405 13.584  2.9722 -0.5630274     4.251927  
1 1 1 3  28 33 o 8.5083  2.3591 0.6480  0.5791  0.4639  0.7517  0.9168  0.9084  7.7343  3.1286 9.2823  3.5316 -1.548068      4.718103  
1 1 1 3  28 34 o 15.313  2.0727 2.7470  0.6033  2.6320  0.7842  2.9138  0.9444  15.091  2.6955 15.535  3.1494 -0.4442358     4.145416  
1 1 1 3  28 35 o 13.477  1.9592 2.6498  0.6739  4.2854  0.8337  -0.4312 1.1443  19.852  2.0999 7.1020  3.3082 12.75040       3.918396  
1 1 1 3  28 36 o 16.963  2.1060 3.5886  0.6844  4.3283  0.9606  2.8259  0.9754  19.331  2.4845 14.595  3.4013 4.736121       4.212028  
1 1 1 3  28 37 o 13.527  2.3263 2.7242  0.6831  1.5059  1.1359  3.4145  0.8551  10.029  3.9166 17.025  2.5112 -6.995868      4.652504  
1 1 1 3  28 38 o 18.399  2.2312 4.6194  0.7243  3.9329  1.2447  4.9708  0.8905  16.008  3.9149 20.790  2.1417 -4.782383      4.462466  
1 1 1 3  29 0  o 8.7218  3.9078 1.1064  0.7217  1.1064  0.7217  1.1064  0.7217  8.7218  3.9078 8.7218  3.9078 0.000000       0.000000  
1 1 1 3  29 1  o 71.622  0.7242 51.338  1.0374  51.252  1.4638  51.425  1.4705  71.562  1.0227 71.682  1.0257 -0.1203918     1.448488  
1 1 1 3  29 2  o 35.792  0.8876 12.828  0.6352  13.084  0.8969  12.571  0.8999  36.150  1.2405 35.433  1.2698 0.7163658      1.775173  
1 1 1 3  29 3  o 79.914  0.7299 63.874  1.1660  65.177  1.6811  62.667  1.6186  80.698  1.0416 79.130  1.0227 1.568100       1.459766  
1 1 1 3  29 4  o 63.832  0.7318 40.724  0.9335  42.237  1.3521  39.346  1.2904  64.963  1.0407 62.701  1.0290 2.262089       1.463554  
1 1 1 3  29 5  o 32.697  0.9586 10.706  0.6269  10.716  0.8903  10.696  0.8829  32.712  1.3608 32.682  1.3507 0.2910995E-01  1.917286  
1 1 1 3  29 6  o 78.290  0.7330 61.305  1.1472  59.977  1.5957  62.726  1.6505  77.413  1.0306 79.167  1.0424 -1.754044      1.465901  
1 1 1 3  29 7  o 20.588  1.3720 4.2657  0.5607  3.6366  0.7874  4.9130  0.7986  19.038  2.0678 22.137  1.8038 -3.098873      2.744017  
1 1 1 3  29 8  o 33.856  0.9969 11.482  0.6712  11.475  1.0034  11.487  0.9031  33.844  1.4824 33.868  1.3333 -0.2392960E-01 1.993760  
1 1 1 3  29 9  o 93.987  0.9913 88.139  1.8146  90.038  2.9337  86.962  2.3094  94.785  1.5476 93.188  1.2391 1.597000       1.982520  
1 1 1 3  29 10 o 63.001  0.8380 39.739  1.0558  39.421  1.4808  40.068  1.5058  62.745  1.1800 63.257  1.1902 -0.5118408     1.675996  
1 1 1 3  29 11 o 71.791  0.8413 51.587  1.2077  50.645  1.6878  52.575  1.7289  71.119  1.1866 72.462  1.1930 -1.342392      1.682616  
1 1 1 3  29 12 o 53.490  0.8477 28.529  0.8959  27.893  1.1727  29.421  1.3884  52.782  1.1108 54.198  1.2809 -1.415531      1.695473  
1 1 1 3  29 13 o 99.395  0.9194 98.975  1.8275  99.515  2.6111  98.456  2.5586  99.660  1.3100 99.131  1.2905 0.5290527      1.838881  
1 1 1 3  29 14 o 13.360  2.5399 1.8732  0.6937  1.9771  0.9828  1.7701  0.9792  13.705  3.5556 13.015  3.6280 0.6907463      5.079830  
1 1 1 3  29 15 o 76.015  0.9837 58.176  1.4716  56.359  2.2758  59.481  1.9291  74.975  1.5177 77.056  1.2518 -2.081024      1.967335  
1 1 1 3  29 16 o 20.978  1.7943 4.5401  0.7050  4.1386  1.2050  4.7490  0.8693  20.222  2.9795 21.733  2.0000 -1.511200      3.588530  
1 1 1 3  29 17 o 72.640  0.8298 52.947  1.1961  52.307  1.8023  53.451  1.5989  72.237  1.2475 73.043  1.0945 -0.8055878     1.659546  
1 1 1 3  29 18 o 114.535 0.9815 131.476 2.2463  134.286 3.2577  128.929 3.1015  115.695 1.4079 113.374 1.3678 2.320930       1.962909  
1 1 1 3  29 19 o 76.854  0.8836 59.230  1.3581  59.740  1.9336  58.734  1.9080  77.180  1.2526 76.528  1.2466 0.6517334      1.767217  
1 1 1 3  29 20 o 45.402  0.9415 20.687  0.8489  20.678  1.1350  20.699  1.2789  45.400  1.2499 45.404  1.4084 -0.3784180E-02 1.883071  
1 1 1 3  29 21 o 16.521  2.0197 2.8088  0.6493  2.7262  0.8686  2.9134  0.9776  16.388  2.6500 16.653  3.0486 -0.2650661     4.039386  
1 1 1 3  29 22 o 35.097  1.0833 12.618  0.7466  14.312  1.0143  10.616  1.1031  37.739  1.3439 32.455  1.6994 5.283810       2.166550  
1 1 1 3  29 23 o 17.847  1.8496 3.2338  0.6343  2.5202  0.8409  4.1756  0.9661  15.447  2.8271 20.246  2.3858 -4.799716      3.699286  
1 1 1 3  29 24 o 44.183  0.8823 19.566  0.7576  19.335  0.9612  19.946  1.2311  43.870  1.0955 44.496  1.3834 -0.6260796     1.764595  
1 1 1 3  29 25 o 19.508  1.5479 4.0066  0.5745  4.3518  0.7297  3.4439  0.9317  20.719  1.7611 18.296  2.5461 2.422400       3.095803  
1 1 1 3  29 26 f 27.394  1.2369 7.4995  0.6719  6.6199  0.8836  8.7053  1.0345  25.526  1.7307 29.262  1.7677 -3.735743      2.473862  
1 1 1 3  29 27 o 27.504  1.3584 7.5348  0.7058  7.0911  0.8558  8.4781  1.2479  26.379  1.6221 28.629  2.1794 -2.250154      2.716848  
1 1 1 3  29 28 o 10.056  2.2577 1.1383  0.5778  1.6394  0.6878  -0.0629 1.0649  12.175  2.8685 7.9370  3.4871 4.238480       4.515317  
1 1 1 3  29 29 o 14.210  2.0733 2.3605  0.5559  2.7374  0.7001  1.7173  0.9146  16.198  2.1611 12.223  3.5388 3.975628       4.146513  
1 1 1 3  29 30 o 25.415  1.4607 6.5873  0.6547  6.4079  0.7602  7.1027  1.2884  25.012  1.5197 25.819  2.4951 -0.8071346     2.921459  
1 1 1 3  29 31 f 19.554  1.8533 4.0757  0.6356  3.9456  0.7369  4.4536  1.2558  19.373  1.9019 19.736  3.1815 -0.3624687     3.706618  
1 1 1 3  29 32 o 10.155  2.3920 1.2259  0.5672  1.2514  0.7532  1.1926  0.8622  10.252  3.2661 10.059  3.4955 0.1928177      4.783960  
1 1 1 3  29 33 o 6.3028  2.0292 -0.3713 0.5673  0.2386  0.8668  -0.8282 0.7504  7.3982  3.1976 5.2074  2.4992 2.190862       4.058401  
1 1 1 3  29 34 o 14.486  2.5626 2.7146  0.7309  2.6018  0.9446  2.8830  1.1536  14.372  3.3459 14.601  3.8824 -0.2295704     5.125263  
1 1 1 3  29 35 o 11.733  2.4364 1.8507  0.6055  1.6586  0.8031  2.1039  0.9218  11.117  3.3427 12.348  3.5455 -1.231243      4.872791  
1 1 1 3  29 36 o 15.033  1.9684 2.7833  0.5789  2.9746  0.8255  2.5983  0.8121  15.759  2.6193 14.307  2.9390 1.452403       3.936791  
1 1 1 3  29 37 o 6.9746  2.2441 0.1500  0.6476  0.4049  1.1217  0.0226  0.7932  7.6238  3.4470 6.3253  2.8744 1.298501       4.488153  
1 1 1 3  30 0  o 26.309  1.6539 7.0121  0.8632  7.0121  0.8632  7.0121  0.8632  26.309  1.6539 26.309  1.6539 0.000000       0.000000  
1 1 1 3  30 1  o 140.850 0.9372 198.665 2.6397  196.610 3.6926  200.812 3.7750  140.107 1.3178 141.594 1.3330 -1.486694      1.874449  
1 1 1 3  30 2  o 108.496 0.8165 117.817 1.7711  119.265 2.5459  116.459 2.4655  109.140 1.1664 107.851 1.1430 1.288704       1.633047  
1 1 1 3  30 3  o 90.979  0.8176 83.069  1.4798  80.836  2.1926  84.937  2.0055  89.846  1.2202 92.111  1.0886 -2.264069      1.635217  
1 1 1 3  30 4  f 36.511  1.0285 13.347  0.7504  14.104  1.0766  12.631  1.0466  37.519  1.4347 35.504  1.4739 2.014866       2.056931  
1 1 1 3  30 5  f 60.766  0.8511 36.864  1.0328  39.449  1.5079  34.580  1.4175  62.766  1.2012 58.765  1.2061 4.001450       1.702205  
1 1 1 3  30 6  o 86.264  0.8670 74.496  1.4957  75.678  2.1385  73.364  2.0925  86.933  1.2300 85.594  1.2224 1.338799       1.734088  
1 1 1 3  30 7  o 72.446  0.9428 52.387  1.3353  51.718  1.7108  53.429  2.1361  71.869  1.1903 73.024  1.4626 -1.155022      1.885687  
1 1 1 3  30 8  o 31.111  1.3265 9.9858  0.7970  11.042  1.0377  8.4661  1.2446  33.190  1.5633 29.032  2.1435 4.158554       2.653041  
1 1 1 3  30 9  f 78.369  0.9581 61.855  1.4827  63.683  1.9641  59.434  2.2607  79.736  1.2316 77.003  1.4679 2.732491       1.916173  
1 1 1 3  30 10 o 54.755  0.8969 30.024  0.9819  31.015  1.4048  29.076  1.3731  55.639  1.2624 53.871  1.2744 1.768105       1.793837  
1 1 1 3  30 11 o 47.014  0.9421 22.142  0.8857  21.677  1.2411  22.624  1.2644  46.512  1.3342 47.516  1.3305 -1.004551      1.884231  
1 1 1 3  30 12 o 64.054  1.0199 41.156  1.2706  41.259  1.6192  40.992  2.0496  64.175  1.2615 63.932  1.6030 0.2439346      2.039873  
1 1 1 3  30 13 o 47.789  0.9081 22.963  0.8593  22.312  1.3002  23.468  1.1451  47.178  1.3780 48.400  1.1829 -1.222622      1.816104  
1 1 1 3  30 14 o 139.957 0.9502 196.346 2.6590  198.762 3.8169  194.068 3.7062  140.790 1.3555 139.124 1.3320 1.666077       1.900445  
1 1 1 3  30 15 o 24.555  1.3043 6.0650  0.6401  6.2686  0.9018  5.8581  0.9089  24.974  1.8055 24.136  1.8827 0.8370609      2.608538  
1 1 1 3  30 16 o 101.158 0.8747 102.700 1.7579  103.539 2.3595  101.653 2.6356  101.638 1.1607 100.677 1.3089 0.9612885      1.749440  
1 1 1 3  30 17 o 85.721  0.8959 73.704  1.5359  73.219  2.1661  74.195  2.1781  85.437  1.2677 86.005  1.2663 -0.5677567     1.791779  
1 1 1 3  30 18 o 28.474  1.3158 8.1763  0.7430  6.8452  1.0334  9.6003  1.0689  26.059  1.9829 30.890  1.7301 -4.831053      2.631576  
1 1 1 3  30 19 o 15.138  2.0624 2.4155  0.6062  1.8133  0.8630  3.0023  0.8518  13.062  3.3004 17.214  2.4742 -4.152355      4.124827  
1 1 1 3  30 20 o 39.657  0.9996 15.922  0.7863  14.715  1.1612  16.944  1.0686  38.243  1.5181 41.070  1.3009 -2.827023      1.999256  
1 1 1 3  30 21 f 49.411  0.8950 24.656  0.8790  23.272  1.2949  25.839  1.1970  48.102  1.3460 50.719  1.1800 -2.617622      1.790031  
1 1 1 3  30 22 o 32.168  1.1417 10.609  0.7230  8.9968  1.0614  12.005  0.9875  29.819  1.7797 34.517  1.4305 -4.697462      2.283341  
1 1 1 3  30 23 o 26.258  1.2837 6.9319  0.6712  7.8317  1.0022  6.2001  0.9038  27.792  1.8030 24.724  1.8278 3.068468       2.567491  
1 1 1 3  30 24 o 10.225  2.4316 1.0578  0.5868  1.0770  0.7945  1.0347  0.8703  10.235  3.3604 10.215  3.5155 0.2033424E-01  4.863222  
1 1 1 3  30 25 o 13.332  2.5776 1.9159  0.7248  1.2839  0.9651  2.7339  1.0979  11.032  3.7036 15.631  3.5861 -4.599746      5.155233  
1 1 1 3  30 26 o 23.187  1.5511 5.3582  0.6941  4.7910  0.8577  6.4343  1.1815  21.555  1.9895 24.819  2.3802 -3.263456      3.102209  
1 1 1 3  30 27 o 8.2137  2.2738 -0.2574 0.5600  -0.9090 0.6553  1.5070  1.0784  4.8067  2.3138 11.621  3.9150 -6.813992      4.547619  
1 1 1 3  30 28 o 15.442  2.2301 2.5562  0.6018  2.4442  0.6977  2.8818  1.1893  15.255  2.2868 15.630  3.8294 -0.3753061     4.460261  
1 1 1 3  30 29 o 19.530  1.8040 3.9421  0.6252  3.7606  0.7265  4.4606  1.2277  18.996  1.9123 20.065  3.0594 -1.069160      3.607931  
1 1 1 3  30 30 o 7.9119  2.3035 0.4342  0.5928  0.6229  0.7836  0.1818  0.9062  8.2694  3.2478 7.5544  3.2674 0.7150011      4.606978  
1 1 1 3  30 31 o 15.353  2.0775 2.6188  0.6183  2.0219  0.7999  3.5049  0.9746  13.027  3.1089 17.678  2.7565 -4.650704      4.154941  
1 1 1 3  30 32 o 29.151  1.2534 9.0792  0.7209  9.5086  0.9611  8.5267  1.0901  30.103  1.5964 28.199  1.9328 1.903618       2.506837  
1 1 1 3  30 33 o 8.4137  2.4111 0.2055  0.6300  -0.4471 0.7534  1.7232  1.1489  5.6992  2.6662 11.128  4.0181 -5.428904      4.822227  
1 1 1 3  30 34 o 7.1490  2.2058 0.2669  0.5921  0.3005  0.7901  0.2239  0.8944  7.0930  3.0591 7.2051  3.1788 -0.1120243     4.411692  
1 1 1 3  30 35 o 5.6522  1.8844 -0.4503 0.5560  -0.2492 0.7730  -0.6658 0.8002  5.8931  2.7350 5.4112  2.5931 0.4818835      3.768879  
1 1 1 3  30 36 o 10.573  2.5493 1.7569  0.6520  1.5660  1.1151  1.8561  0.8036  9.7844  3.8644 11.362  3.3261 -1.577373      5.098628  
1 1 1 3  31 0  o 38.839  1.8076 15.210  1.3976  15.210  1.3976  15.210  1.3976  38.839  1.8076 38.839  1.8076 0.000000       0.000000  
1 1 1 3  31 1  o 116.752 1.1831 136.681 2.7616  134.714 3.8473  138.771 3.9664  115.889 1.6599 117.615 1.6862 -1.726372      2.366125  
1 1 1 3  31 2  o 38.258  1.2377 14.688  0.9470  14.724  1.3412  14.652  1.3374  38.305  1.7507 38.212  1.7500 0.9257889E-01  2.475401  
1 1 1 3  31 3  o 67.132  1.0247 45.130  1.3751  46.727  1.9832  43.652  1.9083  68.274  1.4524 65.990  1.4459 2.284027       2.049405  
1 1 1 3  31 4  o 10.500  2.6751 0.8481  0.7445  0.3180  1.0269  1.4354  1.0809  8.9425  3.6418 12.058  3.9195 -3.115597      5.350229  
1 1 1 3  31 5  o 47.718  1.0379 22.768  0.9765  22.480  1.2741  23.178  1.5202  47.363  1.3451 48.073  1.5811 -0.7099686     2.075871  
1 1 1 3  31 6  o 49.325  0.9259 24.350  0.9128  25.588  1.3139  23.195  1.2689  50.536  1.3000 48.114  1.3187 2.422070       1.851727  
1 1 1 3  31 7  o 41.424  1.0041 17.199  0.8318  16.881  1.1757  17.519  1.1769  41.039  1.4324 41.809  1.4075 -0.7699776     2.008205  
1 1 1 3  31 8  o 79.606  0.8745 63.479  1.3922  62.678  1.9609  64.292  1.9770  79.100  1.2395 80.112  1.2339 -1.012413      1.748948  
1 1 1 3  31 9  o 39.940  0.9855 16.000  0.7804  15.922  1.1828  16.059  1.0384  39.848  1.4842 40.032  1.2970 -0.1842117     1.971025  
1 1 1 3  31 10 f 44.053  1.0140 19.474  0.8925  19.748  1.2399  19.180  1.2857  44.378  1.3970 43.728  1.4702 0.6499672      2.028046  
1 1 1 3  31 11 o 40.143  0.9057 16.162  0.7266  15.907  1.0423  16.404  1.0135  39.832  1.3084 40.453  1.2527 -0.6212616     1.811369  
1 1 1 3  31 12 f 51.956  0.8187 27.052  0.8507  27.216  1.2023  26.886  1.2038  52.115  1.1535 51.797  1.1621 0.3177948      1.637404  
1 1 1 3  31 13 o 92.234  0.7954 85.235  1.4671  86.178  2.0969  84.332  2.0533  92.733  1.1306 91.736  1.1191 0.9966049      1.590838  
1 1 1 3  31 14 o 50.906  0.8292 25.978  0.8441  25.465  1.1894  26.499  1.1983  50.398  1.1800 51.413  1.1654 -1.015476      1.658427  
1 1 1 3  31 15 o 31.404  1.2226 9.9114  0.7648  11.175  1.1032  8.7423  1.0612  33.337  1.6547 29.472  1.8004 3.865738       2.445256  
1 1 1 3  31 16 o 75.651  0.8823 57.389  1.3346  58.385  1.9167  56.452  1.8593  76.286  1.2563 75.016  1.2393 1.270195       1.764669  
1 1 1 3  31 17 o 38.747  0.9437 15.066  0.7299  13.794  1.0182  16.410  1.0467  37.061  1.3737 40.433  1.2944 -3.371681      1.887461  
1 1 1 3  31 18 o 10.622  2.3695 1.1219  0.5784  1.5263  0.8282  0.7370  0.8081  11.987  3.3347 9.2563  3.3671 2.731196       4.738922  
1 1 1 3  31 19 o 18.563  1.5986 3.5027  0.5934  3.5873  0.8409  3.4189  0.8375  18.789  2.2379 18.336  2.2836 0.4523582      3.197298  
1 1 1 3  31 20 o 23.870  1.3078 5.7692  0.6241  5.9983  0.8884  5.5460  0.8768  24.341  1.8250 23.398  1.8737 0.9433346      2.615620  
1 1 1 3  31 21 o 14.040  2.0713 2.1307  0.5787  1.2234  0.8143  3.0566  0.8227  10.803  3.3901 17.277  2.3808 -6.473824      4.142614  
1 1 1 3  31 22 o 26.667  1.2021 7.2209  0.6372  6.2363  0.8916  8.2491  0.9110  24.784  1.7986 28.551  1.5955 -3.766098      2.404264  
1 1 1 3  31 23 o 24.598  1.2792 6.1801  0.6239  5.1918  0.8705  7.2239  0.8947  22.539  1.9312 26.656  1.6782 -4.117855      2.558482  
1 1 1 3  31 24 o 26.329  1.4249 7.1467  0.7500  7.0633  1.0712  7.2270  1.0505  26.166  2.0469 26.492  1.9827 -0.3264751     2.849723  
1 1 1 3  31 25 o 16.265  2.8686 2.7877  0.8069  2.5109  0.9119  3.7867  1.7321  15.009  3.1393 17.520  4.8021 -2.511071      5.737204  
1 1 1 3  31 26 o 20.838  1.7444 4.3907  0.6760  4.0746  0.8066  5.1367  1.2390  19.809  2.0360 21.867  2.8331 -2.057590      3.488784  
1 1 1 3  31 27 o 39.576  1.0949 16.035  0.8661  16.818  1.2437  15.297  1.2069  40.522  1.5346 38.629  1.5622 1.892738       2.189869  
1 1 1 3  31 28 o 16.813  2.2973 3.2291  0.7308  3.6269  1.1714  2.9756  0.9352  17.502  3.4699 16.124  3.0118 1.378664       4.594620  
1 1 1 3  31 29 o 8.5874  2.5170 0.4107  0.7048  1.1220  1.1401  -0.0292 0.8966  10.077  3.9262 7.0977  3.1505 2.979414       5.033938  
1 1 1 3  31 30 o 10.413  2.5490 1.3013  0.6591  1.7288  0.9619  0.9228  0.9051  11.626  3.6897 9.1993  3.5178 2.427192       5.097958  
1 1 1 3  31 31 o 29.272  1.3967 8.7285  0.7800  7.6943  0.9485  10.888  1.3708  26.946  1.7600 31.597  2.1692 -4.650440      2.793408  
1 1 1 3  31 32 o 9.4621  2.3974 1.0046  0.7056  1.9471  0.9087  -0.4270 1.1200  12.026  3.5420 6.8978  3.2318 5.128669       4.794824  
1 1 1 3  31 33 o 14.340  2.3324 2.6638  0.6591  2.1550  0.9005  3.2511  0.9674  12.632  3.4625 16.047  3.1258 -3.414745      4.664718  
1 1 1 3  31 34 o 7.8290  2.2479 0.6961  0.5507  0.7425  0.7817  0.6502  0.7760  7.9523  3.2012 7.7056  3.1566 0.2467279      4.495727  
1 1 1 3  31 35 o 5.9286  2.0100 -0.5095 0.6521  -0.5536 1.0962  -0.4853 0.8112  6.2907  3.0195 5.5665  2.6538 0.7241921      4.019948  
1 1 1 3  32 0  o 17.853  2.3803 3.2668  0.8424  3.2668  0.8424  3.2668  0.8424  17.853  2.3803 17.853  2.3803 0.000000       0.000000  
1 1 1 3  32 1  o 46.181  0.8452 21.367  0.7807  21.396  1.1055  21.337  1.1026  46.213  1.1961 46.148  1.1946 0.6440735E-01  1.690445  
1 1 1 3  32 2  o 57.735  0.7772 33.374  0.8973  32.535  1.2555  34.251  1.2829  56.993  1.1015 58.477  1.0969 -1.483543      1.554472  
1 1 1 3  32 3  o 95.415  0.7906 91.193  1.5087  90.565  2.1236  91.833  2.1438  95.084  1.1167 95.747  1.1195 -0.6629257     1.581242  
1 1 1 3  32 4  o 20.884  1.4251 4.3918  0.5932  3.9444  0.8328  4.8526  0.8452  19.798  2.1033 21.970  1.9234 -2.172583      2.850170  
1 1 1 3  32 5  o 44.658  0.8395 19.978  0.7496  20.671  1.0705  19.311  1.0499  45.418  1.1785 43.897  1.1958 1.521389       1.678942  
1 1 1 3  32 6  o 57.785  0.7756 33.454  0.8964  33.240  1.2707  33.666  1.2646  57.601  1.1031 57.970  1.0908 -0.3689232     1.551292  
1 1 1 3  32 7  o 19.902  1.5336 4.0208  0.5973  3.0214  0.8306  5.0907  0.8595  17.305  2.4000 22.499  1.9100 -5.193861      3.067290  
1 1 1 3  32 8  o 53.126  0.7957 28.276  0.8454  27.918  1.1855  28.647  1.2060  52.784  1.1230 53.469  1.1277 -0.6841812     1.591499  
1 1 1 3  32 9  o 30.878  1.0718 9.5710  0.6619  9.5530  0.9312  9.5893  0.9409  30.850  1.5093 30.907  1.5222 -0.5755997E-01 2.143600  
1 1 1 3  32 10 f 70.558  0.7762 49.834  1.0947  51.626  1.5812  48.184  1.5171  71.774  1.1015 69.341  1.0940 2.432671       1.552454  
1 1 1 3  32 11 o 75.129  0.7772 56.551  1.1676  57.728  1.6718  55.430  1.6313  75.891  1.1015 74.366  1.0968 1.525017       1.554419  
1 1 1 3  32 12 o 9.8835  2.3948 0.9196  0.5724  1.0041  0.8078  0.8344  0.8110  10.162  3.3884 9.6051  3.3851 0.5567265      4.789584  
1 1 1 3  32 13 o 59.724  0.8949 35.750  1.0682  36.788  1.5460  34.802  1.4776  60.551  1.2766 58.897  1.2544 1.653984       1.789721  
1 1 1 3  32 14 o 20.463  1.6741 4.2389  0.6844  4.5104  0.9754  3.9756  0.9604  21.114  2.3098 19.812  2.4239 1.302767       3.348213  
1 1 1 3  32 15 o 32.047  1.1834 10.372  0.7540  9.0096  1.0593  11.770  1.0734  29.895  1.7717 34.199  1.5694 -4.303654      2.366816  
1 1 1 3  32 16 o 35.238  0.9847 12.486  0.6937  12.990  0.9894  11.998  0.9728  35.939  1.3765 34.536  1.4084 1.403351       1.969333  
1 1 1 3  32 17 o 11.974  2.3230 1.5334  0.5753  1.3523  0.8147  1.7134  0.8125  11.318  3.3595 12.630  3.2091 -1.311582      4.645944  
1 1 1 3  32 18 o 42.488  0.8973 18.129  0.7615  19.471  1.1020  16.903  1.0534  43.994  1.2525 40.983  1.2852 3.010460       1.794572  
1 1 1 3  32 19 o 35.600  0.9764 12.778  0.6952  12.631  0.9841  12.924  0.9821  35.393  1.3903 35.806  1.3715 -0.4129410     1.952888  
1 1 1 3  32 20 o 37.666  0.9590 14.311  0.7224  14.182  1.0205  14.441  1.0229  37.495  1.3609 37.838  1.3516 -0.3431931     1.918043  
1 1 1 3  32 21 o 30.641  1.0744 9.5146  0.6574  10.221  0.9384  8.8338  0.9212  31.769  1.4769 29.512  1.5607 2.256302       2.148736  
1 1 1 3  32 22 o 13.482  2.5679 2.0648  0.7080  2.0780  0.9987  2.0515  1.0038  13.527  3.6192 13.437  3.6438 0.9087086E-01  5.135746  
1 1 1 3  32 23 o 24.591  1.7476 6.0702  0.8398  4.7424  1.0718  8.1812  1.3515  21.234  2.5238 27.947  2.4180 -6.712124      3.495182  
1 1 1 3  32 24 o 13.817  2.4648 2.1933  0.6878  2.6180  0.9801  1.7813  0.9654  15.197  3.3166 12.437  3.6471 2.760045       4.929603  
1 1 1 3  32 25 o 15.354  1.9779 2.5700  0.5895  2.5551  0.7867  2.5892  0.8903  15.502  2.5375 15.207  3.0346 0.2948103      3.955708  
1 1 1 3  32 26 o 17.261  1.7511 3.1616  0.5988  2.9628  0.7853  3.4377  0.9253  16.675  2.3548 17.846  2.5925 -1.170738      3.502282  
1 1 1 3  32 27 o 7.4601  2.2108 0.3045  0.5438  0.2566  0.6959  0.3796  0.8713  7.0409  2.9463 7.8793  3.2969 -0.8383970     4.421597  
1 1 1 3  32 28 o 16.380  1.8186 2.8795  0.5809  2.6030  0.7313  3.3521  0.9560  15.465  2.3643 17.295  2.7640 -1.829236      3.637281  
1 1 1 3  32 29 f 29.794  1.1537 9.1792  0.6688  8.7006  0.8439  9.9874  1.0966  28.912  1.4594 30.677  1.7873 -1.764872      2.307459  
1 1 1 3  32 30 o 23.460  1.3650 5.8013  0.6231  5.4451  0.7853  6.4067  1.0236  22.665  1.7323 24.256  2.1101 -1.590509      2.730093  
1 1 1 3  32 31 o 11.501  2.6322 1.7573  0.6564  1.4607  0.7979  2.3783  1.1546  10.438  3.3654 12.565  4.0482 -2.126932      5.264388  
1 1 1 3  32 32 o 4.9587  1.7583 -1.8094 0.6258  -2.0918 0.7629  -1.2283 1.0943  4.0301  2.0325 5.8873  2.8696 -1.857262      3.516503  
1 1 1 3  32 33 f 9.1691  2.4443 1.1522  0.6058  0.9386  0.7932  1.4513  0.9386  8.4730  3.2802 9.8652  3.6248 -1.392133      4.888644  
1 1 1 3  32 34 o 9.1578  2.5545 1.3025  0.6665  1.4640  1.1705  1.2250  0.8108  9.2811  3.8483 9.0344  3.3605 0.2466526      5.109036  
1 1 1 3  33 0  o 67.054  1.0881 45.043  1.4584  45.043  1.4584  45.043  1.4584  67.054  1.0881 67.054  1.0881 0.000000       0.000000  
1 1 1 3  33 1  o 44.604  0.8708 19.901  0.7758  18.544  1.0707  21.401  1.1256  43.005  1.2449 46.202  1.2181 -3.197090      1.741672  
1 1 1 3  33 2  o 47.723  0.8322 22.814  0.7940  22.071  1.1072  23.600  1.1392  46.923  1.1798 48.522  1.1739 -1.599098      1.664319  
1 1 1 3  33 3  o 43.580  0.8712 19.045  0.7593  19.360  1.0724  18.728  1.0752  43.943  1.2202 43.217  1.2439 0.7257538      1.742470  
1 1 1 3  33 4  o 76.636  0.7689 58.807  1.1780  57.223  1.6357  60.514  1.6980  75.566  1.0823 77.707  1.0926 -2.141182      1.537898  
1 1 1 3  33 5  o 21.944  1.3882 4.8506  0.6091  4.7466  0.8614  4.9546  0.8615  21.707  1.9841 22.181  1.9420 -0.4740849     2.776327  
1 1 1 3  33 6  f 29.405  1.0930 8.6865  0.6427  8.6743  0.9165  8.6983  0.9014  29.383  1.5596 29.426  1.5317 -0.4297829E-01 2.185914  
1 1 1 3  33 7  f 38.948  0.9256 15.221  0.7210  15.280  1.0223  15.163  1.0170  39.023  1.3099 38.873  1.3081 0.1499062      1.851221  
1 1 1 3  33 8  o 52.797  0.8171 27.951  0.8628  28.494  1.2234  27.415  1.2169  53.308  1.1475 52.287  1.1637 1.021626       1.634292  
1 1 1 3  33 9  o 79.220  0.7779 62.914  1.2325  63.391  1.7464  62.442  1.7396  79.520  1.0981 78.921  1.1021 0.5981979      1.555763  
1 1 1 3  33 10 o 34.265  1.0032 11.802  0.6857  12.869  0.9754  10.760  0.9642  35.803  1.3622 32.727  1.4730 3.075825       2.006353  
1 1 1 3  33 11 o 13.102  2.4545 1.8289  0.6660  1.3428  0.9465  2.3055  0.9372  11.485  3.6618 14.720  3.2695 -3.235215      4.909002  
1 1 1 3  33 12 o 78.836  0.8885 62.407  1.4006  62.889  2.0028  61.946  1.9595  79.131  1.2655 78.541  1.2474 0.5903473      1.776923  
1 1 1 3  33 13 f 26.925  1.3702 7.3649  0.7277  8.9274  1.0445  5.8908  1.0145  29.740  1.7560 24.110  2.1039 5.630409       2.740399  
1 1 1 3  33 14 o 23.107  1.3298 5.4064  0.6126  5.9525  0.8739  4.8785  0.8591  24.266  1.8006 21.947  1.9573 2.319391       2.659541  
1 1 1 3  33 15 f 28.584  1.1027 8.2445  0.6304  8.2460  0.8897  8.2431  0.8933  28.587  1.5562 28.581  1.5628 0.6126404E-02  2.205465  
1 1 1 3  33 16 o 7.9639  2.2696 0.3272  0.5576  0.1935  0.7842  0.4639  0.7931  7.5936  3.1493 8.3342  3.2690 -0.7405815     4.539237  
1 1 1 3  33 17 o 49.068  0.8397 24.230  0.8238  23.385  1.1614  25.086  1.1686  48.202  1.2048 49.934  1.1701 -1.731857      1.679498  
1 1 1 3  33 18 o 27.368  1.1682 7.5849  0.6370  8.5214  0.9181  6.7159  0.8845  29.010  1.5824 25.726  1.7191 3.284672       2.336489  
1 1 1 3  33 19 o 56.595  0.8841 32.496  0.9921  33.714  1.3340  30.990  1.4839  57.827  1.1535 55.362  1.3402 2.464466       1.768224  
1 1 1 3  33 20 o 12.770  2.4103 1.8541  0.6271  2.0035  0.8256  1.6502  0.9642  13.425  3.1296 12.115  3.6666 1.309327       4.820621  
1 1 1 3  33 21 o 16.954  2.4710 3.2476  0.7964  3.2519  1.0277  3.2412  1.2600  17.158  3.1093 16.749  3.8413 0.4090099      4.941947  
1 1 1 3  33 22 o 21.289  1.9919 4.9773  0.8028  4.3932  1.3176  5.3222  1.0124  20.010  3.2923 22.567  2.2430 -2.556326      3.983769  
1 1 1 3  33 23 o 8.1069  2.3705 0.2842  0.6465  -0.1484 0.9293  0.6902  0.9001  7.2274  3.2078 8.9864  3.4911 -1.758994      4.741062  
1 1 1 3  33 24 o 24.732  1.2720 6.3387  0.6291  6.1847  0.8881  6.4937  0.8912  24.422  1.8183 25.043  1.7793 -0.6216221     2.544061  
1 1 1 3  33 25 o 5.7752  1.9334 -0.9413 0.6148  -1.6266 0.8861  -0.3051 0.8537  5.0422  2.4835 6.5081  2.9640 -1.465857      3.866877  
1 1 1 3  33 26 o 17.555  1.6700 3.1623  0.5694  2.4564  0.7150  4.3860  0.9415  15.017  2.3807 20.093  2.3428 -5.075389      3.340066  
1 1 1 3  33 27 f 12.246  2.2089 1.9020  0.5531  2.2374  0.7078  1.3760  0.8864  13.967  2.6302 10.524  3.5494 3.443321       4.417722  
1 1 1 3  33 28 o 10.268  2.3790 1.3123  0.5571  1.3339  0.7047  1.2763  0.9097  10.423  3.1307 10.112  3.5829 0.3114948      4.757956  
1 1 1 3  33 29 o 11.434  2.2665 1.7676  0.6041  2.4312  0.7856  0.8075  0.9449  14.186  2.8692 8.6816  3.5094 5.504720       4.532969  
1 1 1 3  33 30 o 18.876  2.0007 4.2469  0.6862  4.1572  0.8379  4.4297  1.1959  19.269  2.1743 18.483  3.3590 0.7855873      4.001318  
1 1 1 3  33 31 o 13.344  2.2239 2.3883  0.5717  2.4832  0.7172  2.2229  0.9468  14.288  2.6065 12.400  3.6039 1.887821       4.447714  
1 1 1 3  33 32 o 10.787  2.3944 1.6909  0.5705  1.7075  0.7149  1.6618  0.9465  11.200  3.0919 10.375  3.6568 0.8249454      4.788755  
1 1 1 3  34 0  o 14.086  3.4095 2.3184  0.8319  2.3184  0.8319  2.3184  0.8319  14.086  3.4095 14.086  3.4095 0.000000       0.000000  
1 1 1 3  34 1  o 57.352  0.7907 32.978  0.9069  33.193  1.2851  32.764  1.2801  57.539  1.1168 57.165  1.1196 0.3733330      1.581371  
1 1 1 3  34 2  o 61.315  0.7832 37.592  0.9591  39.806  1.4003  35.636  1.3164  63.010  1.1112 59.619  1.1040 3.390972       1.566337  
1 1 1 3  34 3  f 37.528  0.9475 14.138  0.7110  14.145  1.0131  14.131  0.9983  37.536  1.3494 37.520  1.3303 0.1612854E-01  1.894906  
1 1 1 3  34 4  o 23.148  1.3068 5.3999  0.6047  5.5729  0.8553  5.2269  0.8552  23.522  1.8180 22.774  1.8776 0.7473717      2.613545  
1 1 1 3  34 5  o 27.555  1.1558 7.6388  0.6365  7.2291  0.8934  8.0611  0.9069  26.801  1.6667 28.308  1.6018 -1.507196      2.311680  
1 1 1 3  34 6  f 39.687  0.9099 15.793  0.7216  16.737  1.0404  14.919  1.0017  40.829  1.2741 38.545  1.2994 2.284370       1.819816  
1 1 1 3  34 7  o 43.436  0.8758 18.905  0.7598  20.342  1.1002  17.595  1.0505  45.013  1.2221 41.859  1.2548 3.154373       1.751548  
1 1 1 3  34 8  o 28.369  1.1364 8.1026  0.6446  7.8598  0.8996  8.3588  0.9241  27.932  1.6103 28.806  1.6040 -0.8738270     2.272843  
1 1 1 3  34 9  o 12.806  2.4416 1.7577  0.6399  1.8518  0.9080  1.6649  0.9019  13.131  3.4230 12.482  3.4825 0.6488562      4.883133  
1 1 1 3  34 10 o 33.720  1.1496 11.453  0.7718  12.992  1.1155  10.040  1.0690  35.902  1.5536 31.537  1.6948 4.364859       2.299134  
1 1 1 3  34 11 o 77.352  0.8871 60.123  1.3718  58.689  1.9059  61.665  1.9760  76.397  1.2474 78.306  1.2617 -1.908417      1.774194  
1 1 1 3  34 12 o 25.772  1.2053 6.7160  0.6212  6.7470  0.8820  6.6855  0.8752  25.830  1.7072 25.713  1.7018 0.1170826      2.410577  
1 1 1 3  34 13 o 18.345  1.5966 3.4411  0.5842  3.1430  0.8233  3.7434  0.8291  17.528  2.3487 19.162  2.1634 -1.633842      3.193223  
1 1 1 3  34 14 o 18.373  1.5927 3.4611  0.5813  3.9535  0.8283  2.9832  0.8160  19.690  2.1033 17.056  2.3921 2.634430       3.185304  
1 1 1 3  34 15 f 47.753  0.8386 22.950  0.8007  23.385  1.1465  22.536  1.1188  48.193  1.1895 47.312  1.1824 0.8812027      1.677173  
1 1 1 3  34 16 o 10.584  2.2888 1.1578  0.5940  1.8526  0.7960  0.2846  0.8924  13.014  3.0986 8.1547  3.3695 4.859377       4.577643  
1 1 1 3  34 17 o 14.441  2.1814 2.2931  0.6045  2.2941  0.7914  2.2918  0.9366  14.538  2.8225 14.343  3.3268 0.1949787      4.362798  
1 1 1 3  34 18 o 16.615  2.0144 3.0389  0.6307  2.6960  0.9961  3.2682  0.8147  15.516  3.3080 17.714  2.2996 -2.198941      4.028787  
1 1 1 3  34 19 o 13.651  2.5859 2.2694  0.7396  1.4356  1.2477  2.7213  0.9184  11.611  4.1877 15.691  3.0348 -4.079856      5.171797  
1 1 1 3  34 20 o 19.624  2.0716 4.0900  0.7808  4.3794  1.3140  3.9321  0.9709  19.966  3.2906 19.281  2.5177 0.6852512      4.143242  
1 1 1 3  34 21 f 7.4745  2.2364 0.1412  0.5905  0.4435  0.8031  -0.2146 0.8711  8.0701  3.2464 6.8789  3.0768 1.191230       4.472751  
1 1 1 3  34 22 o 10.653  2.3725 1.2845  0.5692  1.5261  0.8179  1.0576  0.7925  11.477  3.3542 9.8281  3.3561 1.648772       4.744909  
1 1 1 3  34 23 o 11.742  2.2852 1.6350  0.5623  1.9867  0.8003  1.2921  0.7901  13.008  3.1131 10.476  3.3461 2.532167       4.570318  
1 1 1 3  34 24 o 7.6452  2.2010 0.3325  0.5547  0.8137  0.7902  -0.1351 0.7789  8.8182  3.3102 6.4722  2.9017 2.345977       4.401977  
1 1 1 3  34 25 o 10.494  2.2563 1.2938  0.5601  0.6290  0.7943  1.9514  0.7900  8.2450  3.2599 12.744  3.1204 -4.498833      4.512594  
1 1 1 3  34 26 o 8.2631  2.3107 0.6290  0.5524  0.4529  0.6978  0.9245  0.9040  7.4328  3.0111 9.0934  3.5057 -1.660608      4.621311  
1 1 1 3  34 27 o 8.6798  2.2094 0.4928  0.5461  -0.2511 0.6883  1.7569  0.8972  5.7757  2.6403 11.584  3.5432 -5.808233      4.418730  
1 1 1 3  34 28 o 10.993  2.4044 1.7442  0.6329  2.1378  0.7764  0.9642  1.0928  12.979  3.0408 9.0062  3.7254 3.972826       4.808894  
1 1 1 3  34 29 o 11.900  2.5837 1.8351  0.6428  1.4371  0.7804  2.6743  1.1333  10.346  3.3275 13.453  3.9535 -3.107045      5.167483  
1 1 1 3  34 30 o 4.9824  1.7221 -0.9928 0.5564  -0.7960 0.6985  -1.3345 0.9205  4.8310  2.3386 5.1339  2.5286 -0.3028855     3.444202  
1 1 1 3  34 31 o 6.1078  1.9945 -0.0902 0.5492  -0.1676 0.6860  0.0481  0.9166  5.6063  2.5921 6.6093  3.0320 -1.003027      3.988991  
1 1 1 3  35 0  o 31.851  1.5042 10.249  0.9537  10.249  0.9537  10.249  0.9537  31.851  1.5042 31.851  1.5042 0.000000       0.000000  
1 1 1 3  35 1  f 25.477  1.2420 6.5704  0.6247  5.2717  0.8664  7.9768  0.9016  22.827  1.8977 28.126  1.6028 -5.298922      2.484018  
1 1 1 3  35 2  o 15.523  1.8909 2.5063  0.5697  2.1215  0.7924  2.9181  0.8197  14.127  2.9043 16.920  2.4221 -2.793863      3.781711  
1 1 1 3  35 3  o 41.912  0.8956 17.646  0.7498  16.487  1.0455  18.874  1.0759  40.491  1.2910 43.332  1.2415 -2.840900      1.791108  
1 1 1 3  35 4  f 23.664  1.2724 5.6630  0.5998  5.0183  0.8368  6.3443  0.8603  22.267  1.8790 25.062  1.7163 -2.794514      2.544843  
1 1 1 3  35 5  o 25.123  1.2201 6.3814  0.6094  7.3151  0.8757  5.5043  0.8487  26.921  1.6264 23.325  1.8192 3.595617       2.440226  
1 1 1 3  35 6  o 22.565  1.5231 5.1751  0.6871  5.3354  0.9872  5.0245  0.9570  22.904  2.1552 22.227  2.1527 0.6768475      3.046156  
1 1 1 3  35 7  o 40.852  1.0197 16.827  0.8325  16.048  1.1741  17.616  1.1807  39.893  1.4716 41.811  1.4119 -1.917614      2.039352  
1 1 1 3  35 8  o 9.3368  2.4323 0.6737  0.6212  1.1535  0.8952  0.2280  0.8628  10.686  3.5671 7.9877  3.3075 2.698310       4.864521  
1 1 1 3  35 9  o 28.730  1.1975 8.4039  0.6813  7.9574  1.0218  8.7613  0.9142  28.012  1.8239 29.449  1.5522 -1.437517      2.394964  
1 1 1 3  35 10 o 25.494  1.1991 6.5913  0.6098  6.0325  0.8604  7.1554  0.8645  24.393  1.7636 26.594  1.6253 -2.200871      2.398298  
1 1 1 3  35 11 o 20.789  1.3946 4.4003  0.5795  4.5904  0.8240  4.2143  0.8153  21.239  1.9399 20.338  2.0043 0.9006233      2.789299  
1 1 1 3  35 12 o 15.197  1.9462 2.4957  0.5643  1.6314  0.7928  3.3830  0.8033  12.228  3.2035 18.166  2.2110 -5.937360      3.892365  
1 1 1 3  35 13 o 7.4920  2.2071 0.0612  0.5872  0.5824  0.7842  -0.6042 0.8861  8.5635  3.2746 6.4205  2.9600 2.143033       4.414130  
1 1 1 3  35 14 f 46.347  0.9287 21.685  0.8523  21.363  1.1252  22.118  1.3056  45.981  1.2235 46.713  1.3974 -0.7323112     1.857364  
1 1 1 3  35 15 o 20.386  1.4620 4.3031  0.5892  3.5138  0.8195  5.1476  0.8477  18.394  2.2277 22.378  1.8940 -3.984676      2.924028  
1 1 1 3  35 16 o 32.342  1.3839 10.537  0.8675  11.796  1.4454  9.8273  1.0846  33.720  2.1432 30.964  1.7514 2.756134       2.767826  
1 1 1 3  35 17 o 22.869  1.9896 5.7740  0.8747  4.4689  1.3144  6.8114  1.1719  20.223  3.2497 25.515  2.2965 -5.291605      3.979291  
1 1 1 3  35 18 o 9.5329  2.5196 0.8656  0.6436  0.9399  0.9590  0.8048  0.8680  9.8110  3.6538 9.2548  3.4703 0.5562792      5.039138  
1 1 1 3  35 19 o 17.475  1.8861 3.2343  0.6312  2.4687  0.8343  4.2595  0.9654  14.889  2.9052 20.061  2.4061 -5.171770      3.772178  
1 1 1 3  35 20 o 9.2190  2.3426 0.8860  0.5517  0.8325  0.7835  0.9387  0.7771  9.0558  3.3133 9.3823  3.3127 -0.3265400     4.685259  
1 1 1 3  35 21 o 8.6904  2.1052 0.5311  0.5459  -0.5255 0.7707  1.5952  0.7734  5.8064  2.7087 11.574  3.2234 -5.767912      4.210332  
1 1 1 3  35 22 o 28.671  1.1465 8.5649  0.6570  8.3760  0.9374  8.7472  0.9212  28.337  1.6540 29.005  1.5880 -0.6680775     2.292942  
1 1 1 3  35 23 o 11.642  2.3221 1.6562  0.5640  1.6720  0.8002  1.6405  0.7952  11.696  3.2857 11.588  3.2821 0.1083403      4.644120  
1 1 1 3  35 24 o 7.0049  2.0786 0.0059  0.5460  0.8294  0.7830  -0.7734 0.7617  8.6876  3.2866 5.3222  2.5455 3.365388       4.157124  
1 1 1 3  35 25 o 18.474  1.6328 3.7757  0.6026  3.5528  0.8458  4.0053  0.8586  17.876  2.3657 19.071  2.2511 -1.195091      3.265619  
1 1 1 3  35 26 o 6.5595  2.0644 -0.2987 0.5631  -0.9576 0.7242  0.7088  0.8956  4.8496  2.3569 8.2693  3.3899 -3.419679      4.128720  
1 1 1 3  35 27 o 9.3274  2.4794 1.1342  0.6254  1.2481  0.7596  0.8946  1.1020  9.7597  3.2858 8.8951  3.7140 0.8645496      4.958802  
1 1 1 3  35 28 o 15.176  2.2699 3.4219  0.6321  3.9115  0.7513  2.2352  1.1696  18.675  2.0115 11.677  4.0699 6.998071       4.539852  
1 1 1 3  35 29 o 12.821  2.3048 2.2111  0.5729  2.0119  0.7105  2.5811  0.9684  12.396  2.9122 13.246  3.5732 -0.8500462     4.609640  
1 1 1 3  36 0  o 28.024  1.6011 7.9740  0.8913  7.9740  0.8913  7.9740  0.8913  28.024  1.6011 28.024  1.6011 0.000000       0.000000  
1 1 1 3  36 1  o 15.750  1.8902 2.6022  0.5753  2.1007  0.7980  3.1448  0.8301  13.982  2.9459 17.517  2.3692 -3.535708      3.780410  
1 1 1 3  36 2  o 9.4769  2.0634 0.2513  0.5815  -1.1005 0.7696  2.0499  0.8877  5.2222  2.5123 13.732  3.2740 -8.509424      4.126837  
1 1 1 3  36 3  o 20.879  1.6113 4.4657  0.6720  4.2420  0.9545  4.6855  0.9463  20.346  2.3456 21.412  2.2098 -1.066269      3.222623  
1 1 1 3  36 4  o 41.230  1.0120 17.157  0.8339  17.996  1.1870  16.340  1.1718  42.231  1.4054 40.228  1.4565 2.002876       2.023959  
1 1 1 3  36 5  o 25.596  1.3662 6.6737  0.6982  7.1164  0.9872  6.2306  0.9876  26.461  1.8654 24.730  1.9967 1.730637       2.732474  
1 1 1 3  36 6  o 23.970  1.4276 5.8634  0.6840  5.6965  0.9735  6.0260  0.9613  23.623  2.0605 24.317  1.9766 -0.6934757     2.855277  
1 1 1 3  36 7  o 20.149  1.4412 4.1622  0.5729  5.0417  0.8238  3.3382  0.7974  22.256  1.8507 18.043  2.2097 4.213223       2.882319  
1 1 1 3  36 8  o 35.238  0.9628 12.550  0.6783  12.954  0.9600  12.147  0.9585  35.810  1.3404 34.666  1.3824 1.144348       1.925561  
1 1 1 3  36 9  o 20.804  1.5269 4.4365  0.6286  4.3313  0.8266  4.5807  0.9678  20.552  2.0111 21.056  2.2982 -0.5037289     3.053868  
1 1 1 3  36 10 o 47.893  0.9081 23.131  0.8623  22.677  1.1416  23.735  1.3157  47.380  1.2047 48.406  1.3591 -1.026024      1.816157  
1 1 1 3  36 11 o 7.1625  2.1737 -0.0836 0.5932  0.4522  0.7940  -0.7605 0.8924  8.1557  3.2483 6.1693  2.8895 1.986389       4.347456  
1 1 1 3  36 12 o 48.910  1.0670 24.123  0.9639  24.974  1.7470  23.750  1.1557  49.361  1.7697 48.460  1.1924 0.9007759      2.133901  
1 1 1 3  36 13 o 24.450  1.7015 6.3843  0.7996  5.7693  1.2843  6.7736  1.0218  23.295  2.7567 25.606  1.9952 -2.311026      3.402981  
1 1 1 3  36 14 o 36.102  1.2840 13.180  0.8970  14.339  1.4930  12.526  1.1221  37.208  2.0062 34.996  1.6032 2.212574       2.568075  
1 1 1 3  36 15 o 7.6354  2.3175 0.0958  0.6409  -0.1288 0.9309  0.2981  0.8835  7.2836  3.2245 7.9872  3.3296 -0.7035637     4.634998  
1 1 1 3  36 16 o 19.723  1.7328 4.1071  0.6821  4.3413  1.0045  3.9066  0.9293  20.228  2.4828 19.217  2.4178 1.010950       3.465590  
1 1 1 3  36 17 o 21.308  1.5192 4.8140  0.6370  5.0703  0.8452  4.4768  0.9692  22.077  1.9142 20.539  2.3595 1.537796       3.038329  
1 1 1 3  36 18 o 13.618  2.0718 2.1330  0.5487  1.8242  0.7775  2.4394  0.7745  12.501  3.1168 14.736  2.7305 -2.234245      4.143651  
1 1 1 3  36 19 o 6.3100  2.0027 -0.1914 0.5327  -0.4740 0.7631  0.0773  0.7440  5.8358  2.7119 6.7842  2.9477 -0.9484272     4.005411  
1 1 1 3  36 20 o 6.1180  1.9643 -0.2828 0.5287  -0.0057 0.7472  -0.5606 0.7481  6.6108  2.9125 5.6252  2.6366 0.9855800      3.928675  
1 1 1 3  36 21 o 5.9850  1.9057 -0.5423 0.5310  -1.4692 0.7559  0.3604  0.7460  4.5758  2.2593 7.3942  3.0695 -2.818466      3.811302  
1 1 1 3  36 22 o 16.703  1.9374 3.0982  0.6040  1.9048  0.7850  4.8303  0.9457  12.435  3.1512 20.971  2.2549 -8.536102      3.874840  
1 1 1 3  36 23 o 12.393  2.1931 1.9029  0.5662  1.2233  0.7922  2.6125  0.8096  9.9171  3.3556 14.868  2.8245 -4.951116      4.386130  
1 1 1 3  36 24 o 16.139  1.9396 3.1254  0.5898  2.0731  0.8140  4.2883  0.8557  12.675  3.2068 19.602  2.1826 -6.927188      3.879132  
1 1 1 3  36 25 o 7.3262  2.2640 0.2746  0.6341  0.4766  0.8825  0.0589  0.9118  7.6946  3.2731 6.9578  3.1288 0.7368083      4.527977  
1 1 1 3  36 26 o 6.7430  2.1248 -0.0473 0.6193  -0.8075 0.8919  0.6604  0.8606  5.5816  2.6899 7.9044  3.2900 -2.322735      4.249664  
1 1 1 3  36 27 o 10.232  2.2898 1.5386  0.5632  1.8634  0.7073  0.9758  0.9311  11.880  2.9795 8.5838  3.4779 3.295970       4.579674  
1 1 1 3  36 28 o 9.0638  2.3726 1.0337  0.5580  0.5640  0.6809  1.9949  0.9739  7.1338  2.9451 10.994  3.7205 -3.859935      4.745105  
1 1 1 3  37 0  o 7.3426  4.3001 0.7464  1.0386  0.7464  1.0386  0.7464  1.0386  7.3426  4.3001 7.3426  4.3001 0.000000       0.000000  
1 1 1 3  37 1  o 20.196  2.0755 4.4214  0.7994  5.3886  1.1292  3.4495  1.1319  22.725  2.4844 17.666  3.3255 5.058634       4.151096  
1 1 1 3  37 2  o 13.673  2.6539 2.1073  0.7695  2.7814  1.1060  1.4749  1.0713  15.696  3.5981 11.650  3.9020 4.045994       5.307720  
1 1 1 3  37 3  o 19.717  1.8617 4.0132  0.7257  4.5633  1.1363  3.6342  0.9431  20.802  2.7312 18.632  2.5307 2.169754       3.723436  
1 1 1 3  37 4  o 26.917  1.3288 7.4370  0.7153  7.3538  1.0049  7.5224  1.0185  26.766  1.8773 27.069  1.8812 -0.3035927     2.657654  
1 1 1 3  37 5  o 33.144  1.1761 11.219  0.7796  11.155  1.0959  11.285  1.1092  33.050  1.6579 33.238  1.6686 -0.1878090     2.352166  
1 1 1 3  37 6  o 10.165  2.5059 1.0008  0.6872  1.6327  0.9053  0.1420  1.0554  12.036  3.5324 8.2933  3.5551 3.742568       5.011704  
1 1 1 3  37 7  o 34.533  1.2960 12.513  0.8731  14.000  1.1642  10.601  1.3201  37.050  1.5711 32.016  2.0616 5.033932       2.591983  
1 1 1 3  37 8  f 25.679  1.5670 6.8852  0.7949  7.0343  1.0531  6.6877  1.2118  26.089  2.0182 25.270  2.3977 0.8186417      3.134032  
1 1 1 3  37 9  o 11.123  3.5906 0.0000  0.0000  ?       ?       1.3748  0.9081  ?       ?      11.123  3.5906 ?              ?         
1 1 1 3  37 10 o 8.6898  2.4786 0.4480  0.7009  -0.3335 1.1383  0.9252  0.8895  7.7074  3.4792 9.6722  3.5312 -1.964774      4.957246  
1 1 1 3  37 11 o 14.900  2.4871 2.4122  0.7160  3.3203  1.1842  1.8887  0.8990  16.978  3.5972 12.822  3.4354 4.155411       4.974138  
1 1 1 3  37 12 o 19.631  1.7742 4.1467  0.6844  3.4640  0.9979  4.7531  0.9404  17.955  2.7788 21.307  2.2068 -3.351995      3.548490  
1 1 1 3  37 13 o 29.954  1.1866 9.0975  0.7055  8.1121  0.9315  10.423  1.0804  28.089  1.6582 31.819  1.6978 -3.729792      2.373178  
1 1 1 3  37 14 o 9.8019  2.3576 1.0552  0.5530  1.0827  0.7888  1.0287  0.7754  9.8999  3.3483 9.7040  3.3198 0.1959028      4.715119  
1 1 1 3  37 15 o 9.5380  2.1891 0.9242  0.5404  0.1697  0.7671  1.6677  0.7615  7.1424  3.0453 11.934  3.1457 -4.791366      4.378273  
1 1 1 3  37 16 o 14.143  2.0492 2.3107  0.5596  2.3466  0.8002  2.2763  0.7828  14.246  2.9091 14.039  2.8870 0.2067318      4.098495  
1 1 1 3  37 17 o 7.9986  2.1870 0.5139  0.5260  0.0522  0.7433  0.9769  0.7443  6.7156  2.9322 9.2816  3.2456 -2.565954      4.373952  
1 1 1 3  37 18 o 12.018  2.0331 1.6502  0.5430  2.7129  0.7878  0.6882  0.7496  15.690  2.5106 8.3459  3.1985 7.343972       4.066184  
1 1 1 3  37 19 o 18.281  1.5655 3.6556  0.5692  4.0991  0.8105  3.2239  0.7996  19.467  2.0819 17.096  2.3386 2.370789       3.130996  
1 1 1 3  37 20 o 14.818  2.0069 2.5856  0.5728  2.4809  0.8051  2.6930  0.8150  14.473  2.8835 15.163  2.7921 -0.6894617     4.013795  
1 1 1 3  37 21 o 9.3519  2.1607 0.9350  0.5406  0.0917  0.7598  1.7994  0.7693  6.7077  2.9463 11.996  3.1615 -5.288455      4.321496  
1 1 1 3  37 22 o 14.500  2.0234 2.5838  0.5721  3.4161  0.8228  1.8048  0.7960  17.297  2.3785 11.702  3.2740 5.595024       4.046729  
1 1 1 3  37 23 f 9.2642  2.4151 1.1083  0.5969  0.9022  0.9031  1.2682  0.7954  8.7308  3.4683 9.7976  3.3618 -1.066782      4.830233  
1 1 1 3  37 24 o 6.5394  2.1214 -0.0946 0.6346  -0.0663 0.8985  -0.1228 0.8964  6.5870  3.0135 6.4918  2.9866 0.9518623E-01  4.242743  
1 1 1 3  37 25 o 8.3063  2.2296 0.7741  0.5881  1.4930  0.7886  -0.1261 0.8825  10.236  3.3480 6.3771  2.9453 3.858557       4.459132  
1 1 1 3  37 26 f 15.500  1.9545 3.0817  0.5884  3.5090  0.8380  2.6660  0.8264  16.957  2.4709 14.042  3.0289 2.914787       3.908917  
1 1 1 3  38 0  o 27.391  1.5873 7.6616  0.8634  7.6616  0.8634  7.6616  0.8634  27.391  1.5873 27.391  1.5873 0.000000       0.000000  
1 1 1 3  38 1  o 9.7391  2.2312 0.9727  0.5258  0.4755  0.7366  1.4892  0.7507  7.9825  3.1445 11.496  3.1662 -3.513163      4.462345  
1 1 1 3  38 2  o 8.7468  2.3232 0.6031  0.5609  0.2494  0.7380  1.0869  0.8631  7.3756  3.0568 10.118  3.4991 -2.742327      4.646304  
1 1 1 3  38 3  o 9.3841  2.2403 0.6399  0.5646  -0.1296 0.7387  1.7207  0.8755  6.5064  2.8774 12.262  3.4345 -5.755260      4.480532  
1 1 1 3  38 4  o 10.608  2.5114 1.0028  0.6284  0.4857  0.7730  2.0108  1.0792  8.1137  3.2133 13.102  3.8603 -4.988708      5.022717  
1 1 1 3  38 5  o 19.080  1.7557 3.8466  0.6682  4.2339  0.9624  3.4859  0.9286  20.041  2.4010 18.120  2.5624 1.920624       3.511494  
1 1 1 3  38 6  o 44.553  1.0155 20.241  0.9049  20.226  1.2742  20.257  1.2852  44.540  1.4304 44.567  1.4418 -0.2721786E-01 2.031020  
1 1 1 3  38 7  o 21.858  1.4759 4.9557  0.6387  5.1639  0.9826  4.8034  0.8405  22.198  2.2134 21.518  1.9531 0.6794510      2.951839  
1 1 1 3  38 8  o 17.534  1.6711 3.2445  0.5809  3.8250  0.8414  2.7160  0.8029  19.092  2.2035 15.976  2.5129 3.116526       3.342151  
1 1 1 3  38 9  o 32.083  1.0469 10.521  0.6711  10.862  0.9745  10.214  0.9256  32.568  1.4961 31.597  1.4646 0.9715424      2.093707  
1 1 1 3  38 10 o 37.319  0.9557 14.218  0.7131  14.481  1.0258  13.971  0.9919  37.647  1.3624 36.990  1.3407 0.6565437      1.911448  
1 1 1 3  38 11 o 15.410  1.8929 2.6433  0.5656  2.3237  0.8091  2.9488  0.7910  14.257  2.9379 16.563  2.3878 -2.305911      3.785873  
1 1 1 3  38 12 o 37.563  0.9610 14.512  0.7191  12.984  1.0109  16.078  1.0232  35.510  1.4234 39.616  1.2915 -4.106354      1.921970  
1 1 1 3  38 13 o 23.074  1.3103 5.6419  0.6000  4.9544  0.8580  6.3001  0.8394  21.602  1.9858 24.545  1.7099 -2.942780      2.620551  
1 1 1 3  38 14 o 18.981  1.5168 3.8659  0.5752  3.7868  0.8264  3.9402  0.8011  18.757  2.2029 19.204  2.0856 -0.4468842     3.033557  
1 1 1 3  38 15 o 10.706  2.1386 1.2828  0.5383  2.2177  0.7868  0.4605  0.7380  13.747  2.9470 7.6645  3.1000 6.082576       4.277251  
1 1 1 3  38 16 o 9.5292  2.2356 1.0299  0.5370  0.4528  0.7549  1.6210  0.7640  7.6054  3.1141 11.453  3.2085 -3.847623      4.471255  
1 1 1 3  38 17 o 21.987  1.3576 5.1794  0.5933  4.4908  0.8274  5.9083  0.8513  20.397  2.0282 23.577  1.8053 -3.179581      2.715256  
1 1 1 3  38 18 o 14.191  2.0391 2.3980  0.5585  2.3896  0.7825  2.4068  0.7975  14.185  2.8584 14.197  2.9088 -0.1153374E-01 4.078141  
1 1 1 3  38 19 o 14.430  2.0353 2.5251  0.5666  2.5891  0.8091  2.4635  0.7937  14.623  2.8686 14.237  2.8882 0.3858356      4.070671  
1 1 1 3  38 20 o 8.9574  2.2887 0.9973  0.5394  0.6839  0.7644  1.3082  0.7612  7.9739  3.1835 9.9410  3.2892 -1.967091      4.577478  
1 1 1 3  38 21 o 11.071  2.3206 1.5411  0.5869  2.4614  0.8976  0.8541  0.7756  13.675  3.3123 8.4666  3.2511 5.208504       4.641230  
1 1 1 3  38 22 o 11.121  2.1246 1.4888  0.6430  -0.1310 0.8944  3.2220  0.9252  6.4450  2.9722 15.797  3.0367 -9.351740      4.249184  
1 1 1 3  38 23 o 14.880  2.1689 2.9102  0.6207  2.8554  0.8299  2.9799  0.9351  14.939  2.8804 14.821  3.2435 0.1179972      4.337827  
1 1 1 3  38 24 o 18.720  1.6134 4.1685  0.6034  4.3777  0.8568  3.9626  0.8500  19.261  2.2241 18.180  2.3378 1.080753       3.226766  
1 1 1 3  39 0  o 31.509  1.6921 10.183  1.0599  10.183  1.0599  10.183  1.0599  31.509  1.6921 31.509  1.6921 0.000000       0.000000  
1 1 1 3  39 1  o 21.041  1.5721 4.8651  0.6332  3.7278  0.9594  5.7430  0.8429  18.571  2.5831 23.511  1.7926 -4.939899      3.144165  
1 1 1 3  39 2  o 10.001  2.4832 1.1257  0.6256  0.6743  1.0771  1.3557  0.7686  9.1922  3.7344 10.809  3.2741 -1.616738      4.966421  
1 1 1 3  39 3  o 19.937  1.5834 4.1238  0.6233  5.1238  0.9680  3.4156  0.8146  21.971  2.2030 17.904  2.2749 4.066711       3.166706  
1 1 1 3  39 4  o 16.968  1.9457 3.2903  0.6199  2.6905  0.9482  3.7380  0.8193  15.182  3.2205 18.754  2.1844 -3.571623      3.891415  
1 1 1 3  39 5  o 37.622  1.0258 14.429  0.7654  13.575  1.0077  15.593  1.1765  36.365  1.3856 38.879  1.5131 -2.513432      2.051637  
1 1 1 3  39 6  o 42.897  0.8945 18.824  0.7672  19.011  1.0997  18.647  1.0710  43.096  1.2759 42.698  1.2541 0.3971062      1.789034  
1 1 1 3  39 7  o 29.319  1.1163 8.9304  0.6535  8.3958  0.9263  9.4603  0.9222  28.408  1.6303 30.229  1.5253 -1.820494      2.232616  
1 1 1 3  39 8  o 22.056  1.3432 5.1388  0.5925  5.2323  0.8418  5.0471  0.8340  22.260  1.8908 21.852  1.9082 0.4083138      2.686380  
1 1 1 3  39 9  o 26.560  1.1702 7.3590  0.6212  7.6932  0.8828  7.0312  0.8743  27.178  1.6242 25.943  1.6850 1.235109       2.340299  
1 1 1 3  39 10 o 6.3318  2.0062 -0.1994 0.5350  -0.5456 0.7538  0.1521  0.7595  5.6720  2.6564 6.9915  3.0071 -1.319438      4.012339  
1 1 1 3  39 11 o 8.5802  2.2388 0.7267  0.5337  1.1586  0.7508  0.2856  0.7588  9.8829  3.2667 7.2774  3.0624 2.605418       4.477691  
1 1 1 3  39 12 o 7.1921  2.0794 0.1259  0.5286  0.8924  0.7609  -0.5894 0.7350  8.9093  3.2646 5.4750  2.5766 3.434334       4.158876  
1 1 1 3  39 13 o 8.2623  2.1312 0.5353  0.5269  1.3826  0.7613  -0.2434 0.7298  10.535  3.2723 5.9895  2.7312 4.545720       4.262334  
1 1 1 3  39 14 o 8.4689  2.2414 0.7460  0.5281  0.4049  0.7468  1.0872  0.7470  7.4419  3.0791 9.4958  3.2580 -2.053876      4.482795  
1 1 1 3  39 15 o 14.216  1.9630 2.3667  0.5452  2.9035  0.7876  1.8728  0.7555  16.091  2.4473 12.340  3.0699 3.750791       3.926004  
1 1 1 3  39 16 o 20.967  1.3979 4.7932  0.5850  4.4460  0.8225  5.1487  0.8323  20.140  2.0421 21.793  1.9095 -1.653566      2.795746  
1 1 1 3  39 17 o 8.7743  2.1957 0.8392  0.5411  0.1209  0.7572  1.5886  0.7734  6.6161  2.9212 10.933  3.2789 -4.316467      4.391395  
1 1 1 3  39 18 o 25.555  1.2277 7.0190  0.6265  6.4999  0.8735  7.5687  0.8989  24.537  1.7799 26.573  1.6914 -2.035883      2.455415  
1 1 1 3  39 19 o 7.7527  2.2793 0.5658  0.5813  0.8756  0.8861  0.3317  0.7703  8.4895  3.4121 7.0158  3.0231 1.473691       4.558668  
1 1 1 3  39 20 o 6.6224  2.1288 0.0316  0.6187  -0.0354 0.8925  0.0936  0.8583  6.5620  3.0026 6.6827  3.0187 -0.1206837     4.257682  
1 1 1 3  39 21 o 6.9808  2.1824 0.1478  0.6267  0.8341  0.9048  -0.4853 0.8690  8.1681  3.3849 5.7936  2.7558 2.374474       4.364886  
1 1 1 3  40 0  o 4.3510  3.0229 -0.4894 0.8680  -0.4894 0.8680  -0.4894 0.8680  4.3510  3.0229 4.3510  3.0229 0.000000       0.000000  
1 1 1 3  40 1  o 8.3082  2.3067 0.5374  0.5758  0.1302  0.7679  1.0606  0.8703  6.9678  3.0105 9.6486  3.4958 -2.680771      4.613432  
1 1 1 3  40 2  o 7.1237  2.1785 0.1251  0.5649  -0.0133 0.7478  0.3091  0.8623  6.5884  2.9067 7.6590  3.2458 -1.070683      4.357079  
1 1 1 3  40 3  o 17.546  1.8574 3.5725  0.5803  5.5002  0.8408  1.8190  0.8019  22.832  1.8413 12.260  3.2265 10.57227       3.714865  
1 1 1 3  40 4  o 22.471  1.4201 5.3391  0.6332  5.7845  0.9704  5.0088  0.8357  23.221  2.0895 21.721  1.9237 1.500431       2.840223  
1 1 1 3  40 5  o 13.233  2.2183 2.0436  0.5851  2.8698  0.9021  1.4437  0.7686  15.605  2.9973 10.861  3.2711 4.743280       4.436654  
1 1 1 3  40 6  o 18.901  1.6265 3.9354  0.6074  3.7654  0.9176  4.0679  0.8104  18.390  2.4949 19.413  2.0873 -1.023491      3.252913  
1 1 1 3  40 7  o 7.5261  2.1756 0.3873  0.5337  0.7524  0.7688  0.0477  0.7414  8.4475  3.2388 6.6047  2.9057 1.842755       4.351220  
1 1 1 3  40 8  o 10.367  2.2225 1.2842  0.5441  1.9543  0.7753  0.6338  0.7638  12.645  3.0882 8.0887  3.1971 4.556464       4.445064  
1 1 1 3  40 9  o 21.352  1.4007 4.9400  0.5886  3.9887  0.8313  5.8962  0.8335  19.120  2.1739 23.583  1.7671 -4.462753      2.801467  
1 1 1 3  40 10 o 12.084  2.2154 1.8058  0.5463  2.1290  0.7707  1.4795  0.7744  13.299  2.9730 10.868  3.2853 2.430698       4.430797  
1 1 1 3  40 11 o 19.298  1.4927 4.0577  0.5743  3.6490  0.7966  4.5000  0.8286  18.230  2.1848 20.365  2.0344 -2.135443      2.985337  
1 1 1 3  40 12 o 10.592  2.3142 1.4458  0.5450  1.2361  0.7723  1.6537  0.7691  9.8351  3.3130 11.348  3.2321 -1.512990      4.628471  
1 1 1 3  40 13 o 8.3131  2.2583 0.8008  0.5284  0.8585  0.7672  0.7488  0.7289  8.4959  3.2417 8.1303  3.1451 0.3655167      4.516675  
1 1 1 3  40 14 o 6.2288  1.9855 -0.0663 0.5266  -0.2353 0.7474  0.1002  0.7420  5.9257  2.7266 6.5320  2.8869 -0.6062393     3.970925  
1 1 1 3  40 15 o 7.2817  2.1216 0.3777  0.5236  -0.0702 0.7387  0.8298  0.7422  6.1854  2.7969 8.3781  3.1909 -2.192727      4.243166  
1 1 1 3  40 16 o 5.6113  1.8451 -0.5477 0.5270  0.2048  0.7518  -1.2749 0.7391  6.6864  2.9339 4.5363  2.2384 2.150130       3.690265  
1 1 1 3  40 17 o 8.7136  2.3753 0.9391  0.6185  1.5296  0.8892  0.3856  0.8608  10.188  3.5488 7.2387  3.1581 2.949686       4.750534  
1 1 1 3  40 18 o 9.6244  2.4874 1.3720  0.6271  1.2561  0.8963  1.4831  0.8777  9.2808  3.5148 9.9681  3.5206 -0.6872597     4.974798  
1 1 1 3  40 19 o 5.8624  1.9618 -0.3930 0.6113  -0.0969 0.8826  -0.6659 0.8474  6.2827  2.9184 5.4420  2.6225 0.8407211      3.923562  
1 1 1 3  41 0  o 15.865  2.7503 2.8681  0.8006  2.8681  0.8006  2.8681  0.8006  15.865  2.7503 15.865  2.7503 0.000000       0.000000  
1 1 1 3  41 1  o 11.353  2.2660 1.6124  0.5506  1.2211  0.7779  2.0050  0.7793  9.9173  3.3252 12.788  3.0793 -2.870951      4.531998  
1 1 1 3  41 2  o 9.5534  2.3138 1.1021  0.5452  0.7934  0.7721  1.4092  0.7699  8.5278  3.2526 10.579  3.2918 -2.051246      4.627654  
1 1 1 3  41 3  o 16.255  1.9036 3.1104  0.5780  4.2926  0.8300  1.9974  0.8053  19.850  2.0906 12.659  3.1819 7.191603       3.807224  
1 1 1 3  41 4  o 18.750  1.6646 3.8974  0.6211  3.6630  0.8296  4.1962  0.9368  18.172  2.2826 19.329  2.4234 -1.157089      3.329139  
1 1 1 3  41 5  o 11.260  2.3994 1.6482  0.5826  1.6508  0.7776  1.6448  0.8794  11.366  3.2541 11.154  3.5269 0.2118540      4.798743  
1 1 1 3  41 6  o 13.842  2.2021 2.3587  0.5896  2.1068  0.7714  2.7129  0.9146  13.028  3.0172 14.655  3.2083 -1.626945      4.404182  
1 1 1 3  41 7  o 9.0172  2.3813 1.0029  0.5732  0.9342  0.7635  1.0916  0.8679  8.7639  3.2608 9.2704  3.4712 -0.5064831     4.762572  
1 1 1 3  41 8  o 21.731  1.4746 5.2871  0.6324  4.8629  0.9444  5.6320  0.8515  20.724  2.2786 22.738  1.8725 -2.014055      2.949266  
1 1 1 3  41 9  o 7.8019  2.2595 0.6002  0.5616  0.5220  0.8373  0.6641  0.7570  7.6912  3.2258 7.9125  3.1648 -0.2213521     4.519049  
1 1 1 3  41 10 o 15.287  2.0483 2.8551  0.5989  3.0136  0.9120  2.7350  0.7941  15.517  3.0471 15.057  2.7380 0.4602127      4.096557  
1 1 1 3  41 11 o 15.410  2.0124 2.9190  0.5985  2.6748  0.8949  3.1168  0.8052  14.398  3.1921 16.422  2.4516 -2.024139      4.024869  
1 1 1 3  41 12 o 20.561  1.4678 4.7533  0.6015  4.3508  0.8514  5.1543  0.8498  19.582  2.1739 21.540  1.9727 -1.958454      2.935550  
1 1 1 3  41 13 o 8.5965  2.2877 0.9638  0.5421  0.7583  0.7747  1.1609  0.7587  7.9923  3.1995 9.2008  3.2708 -1.208440      4.575491  
1 1 1 3  41 14 o 9.8561  2.4109 1.4043  0.5831  1.2469  0.8801  1.5275  0.7785  9.3269  3.4949 10.385  3.3219 -1.058273      4.821759  
1 1 1 3  41 15 o 5.8424  1.9586 -0.4488 0.6101  -0.2201 0.8879  -0.6533 0.8399  6.1939  2.8964 5.4910  2.6374 0.7029390      3.917247  
1 1 1 3  41 16 o 11.392  2.4894 1.9899  0.6333  2.4791  0.9386  1.5811  0.8581  12.730  3.5530 10.054  3.4878 2.675789       4.978765  
1 1 1 3  42 0  o 4.8695  3.2061 0.0960  0.7639  0.0960  0.7639  0.0960  0.7639  4.8695  3.2061 4.8695  3.2061 0.000000       0.000000  
1 1 1 3  42 1  o 13.048  2.1690 2.1670  0.5571  2.1200  0.7920  2.2130  0.7837  12.860  3.1089 13.235  3.0254 -0.3748531     4.338034  
1 1 1 3  42 2  o 13.104  2.1758 2.1899  0.5611  2.3049  0.8000  2.0786  0.7872  13.495  3.0375 12.712  3.1162 0.7828465      4.351674  
1 1 1 3  42 3  o 13.378  2.1023 2.2523  0.5486  2.0618  0.7682  2.4506  0.7838  12.696  3.0573 14.060  2.8865 -1.363803      4.204602  
1 1 1 3  42 4  o 8.6324  2.3068 0.9247  0.5446  0.9747  0.7897  0.8793  0.7521  8.7850  3.3068 8.4797  3.2173 0.3052797      4.613670  
1 1 1 3  42 5  o 23.116  1.3350 5.8716  0.6170  5.9585  0.8859  5.7897  0.8598  23.264  1.9040 22.968  1.8717 0.2963676      2.669952  
1 1 1 3  42 6  o 14.697  2.0008 2.7003  0.5670  2.7569  0.8131  2.6468  0.7911  14.838  2.8413 14.556  2.8179 0.2815523      4.001632  
1 1 1 3  42 7  o 6.8831  2.0885 0.2769  0.5311  0.6548  0.7599  -0.0840 0.7425  7.7089  3.1350 6.0572  2.7601 1.651709       4.176931  
1 1 1 3  42 8  o 8.9904  2.1376 0.9421  0.5382  1.8513  0.7643  0.0482  0.7579  11.654  3.1881 6.3270  2.8484 5.326794       4.275267  
1 1 1 3  42 9  o 9.3044  2.3476 1.2116  0.5713  1.5181  0.7755  0.8480  0.8447  10.362  3.3155 8.2465  3.3244 2.115781       4.695181  
1 1 1 3  42 10 o 9.9705  2.4159 1.4526  0.5808  1.4798  0.7771  1.4182  0.8742  10.164  3.3234 9.7774  3.5075 0.3862047      4.831881  
1 1 1 3  42 11 o 7.5249  2.2816 0.5746  0.6146  0.7379  0.8961  0.4295  0.8446  7.8846  3.3234 7.1651  3.1270 0.7194133      4.563253  
1 1 1 3  42 12 o 10.196  2.4878 1.6177  0.6305  2.0950  0.9219  1.1984  0.8642  11.501  3.6067 8.8916  3.4277 2.609563       4.975674  
1 1 1 3  43 0  o 4.4662  3.0068 -0.0319 0.7425  -0.0319 0.7425  -0.0319 0.7425  4.4662  3.0068 4.4662  3.0068 0.000000       0.000000  
1 1 1 3  43 1  f 5.0807  1.7280 -0.7391 0.5214  -1.1780 0.7323  -0.2880 0.7425  4.5308  2.2339 5.6305  2.6369 -1.099643      3.455904  
1 1 1 3  43 2  o 9.8249  2.3256 1.3910  0.5557  1.7925  0.7926  1.0028  0.7794  11.134  3.3154 8.5159  3.2622 2.618179       4.651208  
1 1 1 3  43 3  o 7.3793  2.1673 0.5541  0.5431  0.1911  0.7687  0.9159  0.7673  6.5161  2.9030 8.2426  3.2189 -1.726530      4.334613  
1 1 1 3  43 4  o 22.494  1.3540 5.7219  0.6077  5.2667  0.8525  6.1922  0.8664  21.489  1.9835 23.499  1.8436 -2.009647      2.707938  
1 1 1 3  43 5  o 11.231  2.3284 1.8504  0.5573  1.9637  0.7986  1.7429  0.7782  11.593  3.2908 10.869  3.2949 0.7239561      4.656801  
1 1 1 4  0  0  o 400.156 4.4407 1602.06 35.530  1602.06 35.530  1602.06 35.530  400.156 4.4407 400.156 4.4407 0.000000       0.000000  
1 1 1 4  0  1  o 199.333 1.5790 397.426 6.2940  397.426 6.2940  397.426 6.2940  199.333 1.5790 199.333 1.5790 0.000000       0.000000  
1 1 1 4  0  2  o 181.502 1.4421 329.503 5.2341  329.503 5.2341  329.503 5.2341  181.502 1.4421 181.502 1.4421 0.000000       0.000000  
1 1 1 4  0  3  o 307.352 2.4159 944.906 14.849  944.906 14.849  944.906 14.849  307.352 2.4159 307.352 2.4159 0.000000       0.000000  
1 1 1 4  0  4  o 342.132 2.6882 1170.89 18.392  1170.89 18.392  1170.89 18.392  342.132 2.6882 342.132 2.6882 0.000000       0.000000  
1 1 1 4  0  5  o 105.483 1.2410 111.317 2.6173  111.317 2.6173  111.317 2.6173  105.483 1.2410 105.483 1.2410 0.000000       0.000000  
1 1 1 4  0  6  o 269.322 2.1255 725.544 11.447  725.544 11.447  725.544 11.447  269.322 2.1255 269.322 2.1255 0.000000       0.000000  
1 1 1 4  0  7  o 195.031 1.5566 380.466 6.0710  380.466 6.0710  380.466 6.0710  195.031 1.5566 195.031 1.5566 0.000000       0.000000  
1 1 1 4  0  8  o 81.675  1.0407 66.743  1.6993  66.743  1.6993  66.743  1.6993  81.675  1.0407 81.675  1.0407 0.000000       0.000000  
1 1 1 4  0  9  o 211.576 1.6860 447.779 7.1332  447.779 7.1332  447.779 7.1332  211.576 1.6860 211.576 1.6860 0.000000       0.000000  
1 1 1 4  0  10 o 253.971 2.0153 645.252 10.235  645.252 10.235  645.252 10.235  253.971 2.0153 253.971 2.0153 0.000000       0.000000  
1 1 1 4  0  11 o 47.559  0.6807 22.633  0.6471  22.633  0.6471  22.633  0.6471  47.559  0.6807 47.559  0.6807 0.000000       0.000000  
1 1 1 4  0  12 o 181.556 1.4698 329.718 5.3362  329.718 5.3362  329.718 5.3362  181.556 1.4698 181.556 1.4698 0.000000       0.000000  
1 1 1 4  0  13 o 78.216  0.7532 61.195  1.1781  61.195  1.1781  61.195  1.1781  78.216  0.7532 78.216  0.7532 0.000000       0.000000  
1 1 1 4  0  14 f 259.230 2.0641 672.188 10.700  672.188 10.700  672.188 10.700  259.230 2.0641 259.230 2.0641 0.000000       0.000000  
1 1 1 4  0  15 o 126.009 1.0814 158.821 2.7248  158.821 2.7248  158.821 2.7248  126.009 1.0814 126.009 1.0814 0.000000       0.000000  
1 1 1 4  0  16 o 55.634  1.0846 30.987  1.2057  30.987  1.2057  30.987  1.2057  55.634  1.0846 55.634  1.0846 0.000000       0.000000  
1 1 1 4  0  17 o 68.743  1.1526 47.296  1.5837  47.296  1.5837  47.296  1.5837  68.743  1.1526 68.743  1.1526 0.000000       0.000000  
1 1 1 4  0  18 o 50.907  0.7929 25.934  0.8069  25.934  0.8069  25.934  0.8069  50.907  0.7929 50.907  0.7929 0.000000       0.000000  
1 1 1 4  0  19 o 67.957  1.1664 46.224  1.5843  46.224  1.5843  46.224  1.5843  67.957  1.1664 67.957  1.1664 0.000000       0.000000  
1 1 1 4  0  20 o 673.289 5.2842 4537.69 71.146  4537.69 71.146  4537.69 71.146  673.289 5.2842 673.289 5.2842 0.000000       0.000000  
1 1 1 4  0  21 o 45.357  0.9664 20.601  0.8757  20.601  0.8757  20.601  0.8757  45.357  0.9664 45.357  0.9664 0.000000       0.000000  
1 1 1 4  0  22 f 430.457 3.4004 1854.18 29.270  1854.18 29.270  1854.18 29.270  430.457 3.4004 430.457 3.4004 0.000000       0.000000  
1 1 1 4  0  23 o 250.327 2.0238 626.899 10.131  626.899 10.131  626.899 10.131  250.327 2.0238 250.327 2.0238 0.000000       0.000000  
1 1 1 4  0  24 o 117.039 1.0930 137.026 2.5581  137.026 2.5581  137.026 2.5581  117.039 1.0930 117.039 1.0930 0.000000       0.000000  
1 1 1 4  0  25 o 180.041 1.5114 324.273 5.4414  324.273 5.4414  324.273 5.4414  180.041 1.5114 180.041 1.5114 0.000000       0.000000  
1 1 1 4  0  26 o 5.1132  3.1747 0.2016  0.6324  0.2016  0.6324  0.2016  0.6324  5.1132  3.1747 5.1132  3.1747 0.000000       0.000000  
1 1 1 4  0  27 o 26.408  1.3365 7.0291  0.7020  7.0291  0.7020  7.0291  0.7020  26.408  1.3365 26.408  1.3365 0.000000       0.000000  
1 1 1 4  0  28 o 21.198  1.6392 4.5755  0.6868  4.5755  0.6868  4.5755  0.6868  21.198  1.6392 21.198  1.6392 0.000000       0.000000  
1 1 1 4  0  29 o 91.983  0.9864 84.653  1.8142  84.653  1.8142  84.653  1.8142  91.983  0.9864 91.983  0.9864 0.000000       0.000000  
1 1 1 4  0  30 o 154.075 1.3517 237.562 4.1646  237.562 4.1646  237.562 4.1646  154.075 1.3517 154.075 1.3517 0.000000       0.000000  
1 1 1 4  0  31 o 14.757  2.3492 2.3057  0.6508  2.3057  0.6508  2.3057  0.6508  14.757  2.3492 14.757  2.3492 0.000000       0.000000  
1 1 1 4  0  32 o 4.2284  2.8455 -0.2309 0.6637  -0.2309 0.6637  -0.2309 0.6637  4.2284  2.8455 4.2284  2.8455 0.000000       0.000000  
1 1 1 4  0  33 o 84.004  1.4057 70.681  2.3603  70.681  2.3603  70.681  2.3603  84.004  1.4057 84.004  1.4057 0.000000       0.000000  
1 1 1 4  0  34 o 6.4152  3.8272 0.4623  0.8480  0.4623  0.8480  0.4623  0.8480  6.4152  3.8272 6.4152  3.8272 0.000000       0.000000  
1 1 1 4  0  35 o 145.947 1.3292 213.233 3.8791  213.233 3.8791  213.233 3.8791  145.947 1.3292 145.947 1.3292 0.000000       0.000000  
1 1 1 4  0  36 o 8.9363  4.7971 1.1699  1.1656  1.1699  1.1656  1.1699  1.1656  8.9363  4.7971 8.9363  4.7971 0.000000       0.000000  
1 1 1 4  0  37 o 114.771 1.1696 131.881 2.6841  131.881 2.6841  131.881 2.6841  114.771 1.1696 114.771 1.1696 0.000000       0.000000  
1 1 1 4  0  38 o 98.725  1.0984 97.598  2.1681  97.598  2.1681  97.598  2.1681  98.725  1.0984 98.725  1.0984 0.000000       0.000000  
1 1 1 4  0  39 o 39.746  1.4462 15.893  1.1463  15.893  1.1463  15.893  1.1463  39.746  1.4462 39.746  1.4462 0.000000       0.000000  
1 1 1 4  0  40 o 31.673  1.4694 10.125  0.9265  10.125  0.9265  10.125  0.9265  31.673  1.4694 31.673  1.4694 0.000000       0.000000  
1 1 1 4  0  41 o 53.946  1.1011 29.203  1.1869  29.203  1.1869  29.203  1.1869  53.946  1.1011 53.946  1.1011 0.000000       0.000000  
1 1 1 4  0  42 o 16.552  2.4816 2.8977  0.7846  2.8977  0.7846  2.8977  0.7846  16.552  2.4816 16.552  2.4816 0.000000       0.000000  
1 1 1 4  0  43 o 35.375  1.2931 12.640  0.9122  12.640  0.9122  12.640  0.9122  35.375  1.2931 35.375  1.2931 0.000000       0.000000  
1 1 1 4  0  44 o 30.410  1.4263 9.3907  0.8634  9.3907  0.8634  9.3907  0.8634  30.410  1.4263 30.410  1.4263 0.000000       0.000000  
1 1 1 4  0  45 o 25.443  1.6387 6.6455  0.8268  6.6455  0.8268  6.6455  0.8268  25.443  1.6387 25.443  1.6387 0.000000       0.000000  
1 1 1 4  0  46 o 5.4250  3.3833 0.3136  0.7256  0.3136  0.7256  0.3136  0.7256  5.4250  3.3833 5.4250  3.3833 0.000000       0.000000  
1 1 1 4  0  47 o 6.4861  3.7254 0.6811  0.7572  0.6811  0.7572  0.6811  0.7572  6.4861  3.7254 6.4861  3.7254 0.000000       0.000000  
1 1 1 4  0  48 o 8.9907  4.6266 1.5043  1.0512  1.5043  1.0512  1.5043  1.0512  8.9907  4.6266 8.9907  4.6266 0.000000       0.000000  
1 1 1 4  0  49 o 15.154  2.8890 2.7308  0.7856  2.7308  0.7856  2.7308  0.7856  15.154  2.8890 15.154  2.8890 0.000000       0.000000  
1 1 1 4  0  50 o 5.9916  3.9345 0.4462  1.1407  0.4462  1.1407  0.4462  1.1407  5.9916  3.9345 5.9916  3.9345 0.000000       0.000000  
1 1 1 4  1  0  o 386.241 3.0307 1492.29 23.408  1492.29 23.408  1492.29 23.408  386.241 3.0307 386.241 3.0307 0.000000       0.000000  
1 1 1 4  1  1  f 476.561 2.6401 2271.96 25.163  2277.73 35.729  2266.27 35.444  477.161 3.7439 475.960 3.7234 1.200836       5.280259  
1 1 1 4  1  2  o 160.815 0.9076 258.623 2.9191  257.921 4.1108  259.336 4.1460  160.595 1.2799 161.035 1.2873 -0.4398804     1.815248  
1 1 1 4  1  3  o 449.836 2.4927 2024.27 22.426  2021.88 31.663  2026.68 31.769  449.570 3.5214 450.103 3.5290 -0.5327759     4.985431  
1 1 1 4  1  4  o 279.421 1.6799 781.302 9.3042  777.860 14.117  783.945 12.371  278.873 2.5311 279.968 2.2094 -1.095398      3.359739  
1 1 1 4  1  5  o 375.303 2.0831 1408.54 15.631  1424.15 22.449  1393.86 21.777  377.319 2.9748 373.287 2.9170 4.031677       4.166286  
1 1 1 4  1  6  o 237.975 1.3323 566.394 6.3408  567.992 9.0035  564.823 8.9316  238.308 1.8890 237.643 1.8792 0.6654205      2.664564  
1 1 1 4  1  7  o 454.811 2.6210 2059.95 22.842  2035.41 28.400  2104.89 38.441  451.040 3.1482 458.583 4.1912 -7.543152      5.241944  
1 1 1 4  1  8  o 67.188  0.4916 44.643  0.6419  43.112  0.8103  47.223  1.0518  65.659  0.6171 68.717  0.7653 -3.058327      0.9831042 
1 1 1 4  1  9  o 118.941 0.7328 140.132 1.6564  137.256 2.0352  145.774 2.8505  117.153 0.8686 120.730 1.1805 -3.577324      1.465646  
1 1 1 4  1  10 o 123.114 0.7845 151.573 1.9129  151.683 2.9153  151.490 2.5350  123.152 1.1836 123.076 1.0298 0.7611084E-01  1.568933  
1 1 1 4  1  11 o 196.623 1.1562 385.508 4.3756  391.053 7.2760  382.366 5.4765  197.721 1.8400 195.525 1.4005 2.196014       2.312315  
1 1 1 4  1  12 o 144.513 0.8649 209.749 2.4473  204.426 3.8533  213.348 3.1683  142.968 1.3476 146.058 1.0846 -3.089920      1.729872  
1 1 1 4  1  13 o 174.767 1.0418 304.477 3.5045  309.115 5.8293  301.852 4.3855  175.803 1.6579 173.731 1.2622 2.071976       2.083669  
1 1 1 4  1  14 o 446.976 2.5800 1990.40 22.129  2029.11 37.102  1969.02 27.570  450.302 4.1197 443.650 3.1071 6.651611       5.160065  
1 1 1 4  1  15 o 513.945 2.9539 2639.42 29.308  2656.85 48.302  2629.27 36.872  515.245 4.6873 512.646 3.5962 2.598877       5.907878  
1 1 1 4  1  16 o 483.809 3.8055 2343.10 36.820  2356.88 52.499  2329.76 51.653  485.206 5.4100 482.412 5.3536 2.793457       7.611089  
1 1 1 4  1  17 o 406.229 2.9335 1647.40 23.234  1668.97 37.389  1633.82 29.655  408.360 4.5780 404.097 3.6693 4.262695       5.866993  
1 1 1 4  1  18 f 156.733 1.0736 245.671 3.3654  246.477 4.7768  244.878 4.7423  156.988 1.5214 156.477 1.5153 0.5101471      2.147289  
1 1 1 4  1  19 o 433.591 3.4222 1882.25 29.676  1875.04 41.730  1889.63 42.209  432.753 4.8215 434.429 4.8580 -1.676392      6.844494  
1 1 1 4  1  20 f 200.563 1.2538 402.982 4.9983  408.466 6.7313  396.241 7.4624  202.089 1.6654 199.038 1.8746 3.051590       2.507569  
1 1 1 4  1  21 f 143.290 0.8816 205.306 2.5262  203.490 3.5366  207.198 3.6096  142.643 1.2397 143.936 1.2539 -1.293839      1.763241  
1 1 1 4  1  22 o 361.358 2.0276 1306.69 14.654  1303.81 20.664  1309.61 20.783  360.957 2.8624 361.759 2.8725 -0.8023682     4.055217  
1 1 1 4  1  23 o 234.635 1.3479 550.740 6.3252  552.369 8.9858  549.141 8.9050  234.978 1.9120 234.291 1.9004 0.6868439      2.695828  
1 1 1 4  1  24 o 122.372 0.7958 149.767 1.9477  150.237 2.7662  149.305 2.7428  122.562 1.1285 122.181 1.1224 0.3807144      1.591648  
1 1 1 4  1  25 o 125.287 0.8096 156.968 2.0282  158.479 2.9034  155.528 2.8345  125.875 1.1533 124.699 1.1365 1.176697       1.619190  
1 1 1 4  1  26 o 39.226  0.7252 15.372  0.5686  16.151  0.8189  14.647  0.7900  40.185  1.0189 38.268  1.0322 1.916809       1.450398  
1 1 1 4  1  27 f 186.074 1.1017 346.430 4.0997  348.457 5.8447  344.466 5.7522  186.610 1.5660 185.539 1.5501 1.070465       2.203485  
1 1 1 4  1  28 o 120.679 0.7968 145.677 1.9230  144.492 2.6969  146.902 2.7429  120.180 1.1220 121.177 1.1318 -0.9979248     1.593681  
1 1 1 4  1  29 o 178.430 1.0699 318.594 3.8173  315.693 5.3342  321.638 5.4650  177.599 1.5017 179.261 1.5243 -1.662064      2.139813  
1 1 1 4  1  30 o 93.820  0.7063 88.066  1.3253  87.829  1.8658  88.307  1.8828  93.693  0.9957 93.947  1.0021 -0.2540588     1.412625  
1 1 1 4  1  31 o 33.273  0.8274 11.078  0.5506  10.898  0.7721  11.264  0.7854  32.998  1.1698 33.549  1.1705 -0.5508461     1.654849  
1 1 1 4  1  32 o 30.180  0.9667 9.0297  0.5794  8.4158  0.7659  9.8506  0.8857  28.994  1.3209 31.366  1.4119 -2.371782      1.933415  
1 1 1 4  1  33 o 19.723  1.8385 3.9420  0.7184  3.3657  1.0260  4.4962  1.0061  18.289  2.8048 21.157  2.3778 -2.868002      3.677091  
1 1 1 4  1  34 o 61.051  0.8195 37.313  1.0006  36.862  1.4175  37.761  1.4125  60.682  1.1680 61.419  1.1499 -0.7366600     1.639057  
1 1 1 4  1  35 o 41.256  0.8908 16.966  0.7283  16.482  0.9609  17.620  1.1166  40.572  1.1841 41.941  1.3312 -1.369438      1.781647  
1 1 1 4  1  36 o 95.223  1.0769 90.906  2.0508  89.874  2.8755  91.974  2.9257  94.674  1.5186 95.772  1.5274 -1.097740      2.153892  
1 1 1 4  1  37 o 40.831  0.8839 16.703  0.7214  15.989  1.0129  17.438  1.0278  39.945  1.2679 41.718  1.2318 -1.773014      1.767745  
1 1 1 4  1  38 o 46.005  0.8272 21.212  0.7611  21.403  1.0791  21.023  1.0737  46.212  1.1676 45.799  1.1721 0.4128075      1.654441  
1 1 1 4  1  39 o 17.717  1.6568 3.1743  0.5862  3.3954  0.8357  2.9601  0.8226  18.330  2.2796 17.104  2.4047 1.225464       3.313521  
1 1 1 4  1  40 o 49.755  0.7978 24.829  0.7937  25.456  1.1361  24.231  1.1093  50.368  1.1278 49.142  1.1287 1.226738       1.595608  
1 1 1 4  1  41 o 48.913  0.8020 24.038  0.7843  24.937  1.1146  23.157  1.1037  49.822  1.1186 48.005  1.1496 1.817604       1.604014  
1 1 1 4  1  42 o 53.248  0.7717 28.497  0.8215  27.541  1.1487  29.498  1.1754  52.332  1.0975 54.163  1.0851 -1.831211      1.543355  
1 1 1 4  1  43 o 21.750  1.3009 4.8475  0.5658  4.8232  0.8060  4.8711  0.7944  21.691  1.8579 21.809  1.8214 -0.1179180     2.601802  
1 1 1 4  1  44 o 32.052  0.9683 10.444  0.6207  10.572  0.8759  10.315  0.8797  32.253  1.3578 31.850  1.3809 0.4030991      1.936630  
1 1 1 4  1  45 o 17.030  1.5940 3.0625  0.5394  2.6518  0.7544  3.4922  0.7717  15.807  2.3864 18.253  2.1137 -2.446680      3.187930  
1 1 1 4  1  46 o 13.129  2.0626 2.0131  0.5291  2.2924  0.7538  1.7417  0.7429  14.144  2.7632 12.114  3.0629 2.029869       4.125167  
1 1 1 4  1  47 o 11.185  2.1582 1.5840  0.5946  0.3330  0.9096  2.5176  0.7858  7.7068  3.3020 14.664  2.7801 -6.957187      4.316494  
1 1 1 4  1  48 o 12.595  2.7744 2.2574  0.7727  2.1838  1.0715  2.3372  1.1154  12.414  3.8874 12.775  3.9595 -0.3602095     5.548839  
1 1 1 4  1  49 o 7.4990  2.1941 0.5008  0.5458  0.2207  0.7743  0.7773  0.7693  6.8241  2.9860 8.1740  3.2156 -1.349871      4.388221  
1 1 1 4  1  50 o 13.370  2.8612 2.9747  0.8306  2.8553  1.1705  3.0957  1.1788  13.030  4.0597 13.711  4.0329 -0.6814280     5.722366  
1 1 1 4  2  0  f 545.694 4.9386 2979.60 53.890  2979.60 53.890  2979.60 53.890  545.694 4.9386 545.694 4.9386 0.000000       0.000000  
1 1 1 4  2  1  o 221.017 1.2349 488.479 5.4578  485.554 7.6523  491.509 7.7866  220.343 1.7364 221.690 1.7562 -1.346786      2.469704  
1 1 1 4  2  2  o 446.876 2.4769 1997.63 22.136  1989.91 31.135  2005.52 31.477  446.003 3.4905 447.748 3.5151 -1.744934      4.953702  
1 1 1 4  2  3  o 72.141  0.4493 52.043  0.6482  51.915  0.9119  52.174  0.9216  72.051  0.6328 72.231  0.6380 -0.1795197     0.8985938 
1 1 1 4  2  4  o 533.852 2.9580 2851.02 31.575  2877.90 45.251  2825.51 44.080  536.302 4.2188 531.403 4.1475 4.899048       5.916086  
1 1 1 4  2  5  o 96.536  0.7535 90.970  1.3641  87.071  1.6457  99.531  2.4384  93.310  0.8819 99.762  1.2221 -6.452164      1.507049  
1 1 1 4  2  6  o 76.803  0.5232 59.146  0.7996  60.724  1.0857  57.277  1.1819  77.925  0.6967 75.681  0.7809 2.243835       1.046456  
1 1 1 4  2  7  o 47.753  0.7654 22.805  0.7310  22.805  0.7310  ?       ?       47.753  0.7654 ?       ?      ?              ?         
1 1 1 4  2  8  o 414.452 2.3018 1718.80 19.078  1707.89 26.745  1730.10 27.222  413.116 3.2369 415.789 3.2736 -2.673706      4.603691  
1 1 1 4  2  9  o 113.714 0.6760 128.972 1.5331  124.975 2.0791  133.734 2.2697  111.788 0.9299 115.639 0.9814 -3.850601      1.351998  
1 1 1 4  2  10 o 103.618 0.6304 107.343 1.3060  108.565 1.8742  106.189 1.8208  104.190 0.8994 103.044 0.8835 1.146095       1.260748  
1 1 1 4  2  11 o 217.058 1.2706 469.767 5.3073  476.771 8.8315  465.808 6.6401  218.312 2.0227 215.804 1.5385 2.508179       2.541278  
1 1 1 4  2  12 o 152.598 0.9533 233.297 2.8937  228.844 4.3012  236.979 3.9112  151.265 1.4218 153.932 1.2704 -2.667618      1.906661  
1 1 1 4  2  13 o 98.699  0.6448 97.028  1.2259  98.864  2.0371  95.986  1.5350  99.428  1.0244 97.971  0.7834 1.456886       1.289627  
1 1 1 4  2  14 o 233.426 1.4303 543.312 6.5691  554.027 10.303  535.972 8.5269  235.356 2.1889 231.495 1.8417 3.860443       2.860612  
1 1 1 4  2  15 f 114.716 0.7304 132.233 1.6443  128.236 2.5673  135.014 2.1412  113.239 1.1336 116.194 0.9214 -2.954811      1.460802  
1 1 1 4  2  16 o 100.897 1.0596 102.346 1.8946  100.655 3.6428  102.973 2.2182  100.321 1.8156 101.473 1.0930 -1.152679      2.119196  
1 1 1 4  2  17 o 446.918 3.0797 1982.62 25.498  2041.85 46.007  1956.36 30.632  451.633 5.0934 442.202 3.4636 9.431702       6.159464  
1 1 1 4  2  18 o 277.150 1.8061 768.349 10.011  768.850 14.168  767.851 14.147  277.240 2.5553 277.060 2.5530 0.1801453      3.612111  
1 1 1 4  2  19 o 288.708 1.9960 833.776 10.865  834.171 18.824  833.579 13.304  288.738 3.2597 288.677 2.3043 0.6161499E-01  3.991915  
1 1 1 4  2  20 o 180.631 1.2261 326.246 4.4281  329.831 6.3505  322.853 6.1778  181.596 1.7485 179.665 1.7192 1.930832       2.452163  
1 1 1 4  2  21 o 460.011 2.5650 2117.38 23.591  2140.06 33.856  2095.98 32.890  462.401 3.6609 457.622 3.5936 4.779266       5.129928  
1 1 1 4  2  22 o 169.891 1.0124 288.681 3.4398  289.089 4.8739  288.277 4.8554  170.011 1.4334 169.772 1.4300 0.2388763      2.024724  
1 1 1 4  2  23 o 323.863 1.8256 1049.63 11.825  1051.14 16.759  1048.14 16.686  324.094 2.5856 323.632 2.5779 0.4613342      3.651138  
1 1 1 4  2  24 o 227.835 1.3139 519.296 5.9869  520.885 8.5024  517.734 8.4315  228.180 1.8631 227.490 1.8532 0.6906281      2.627784  
1 1 1 4  2  25 o 180.948 1.0734 327.540 3.8846  328.050 5.5063  327.034 5.4811  181.089 1.5203 180.808 1.5157 0.2804108      2.146834  
1 1 1 4  2  26 o 104.429 0.7263 109.060 1.5168  108.059 2.1244  110.100 2.1662  103.940 1.0219 104.917 1.0324 -0.9768982     1.452616  
1 1 1 4  2  27 o 111.238 0.7539 123.773 1.6772  123.376 2.3619  124.176 2.3820  111.058 1.0634 111.417 1.0690 -0.3594513     1.507793  
1 1 1 4  2  28 o 50.379  0.6635 25.386  0.6684  25.198  0.9391  25.579  0.9517  50.190  0.9355 50.568  0.9410 -0.3785172     1.326915  
1 1 1 4  2  29 o 105.666 0.7408 111.670 1.5653  113.045 2.2435  110.366 2.1849  106.299 1.0553 105.032 1.0401 1.266357       1.481696  
1 1 1 4  2  30 f 81.668  0.6720 66.711  1.0973  67.570  1.5724  65.896  1.5321  82.180  0.9567 81.157  0.9439 1.023758       1.343935  
1 1 1 4  2  31 o 65.679  0.6611 43.150  0.8683  42.561  1.2156  43.764  1.2407  65.221  0.9319 66.136  0.9380 -0.9149628     1.322225  
1 1 1 4  2  32 o 107.026 0.7617 114.620 1.6304  113.740 2.2899  115.526 2.3219  106.610 1.0740 107.443 1.0805 -0.8332672     1.523464  
1 1 1 4  2  33 o 63.267  0.9650 40.061  1.2207  41.232  1.7520  38.956  1.7018  64.165  1.3652 62.369  1.3643 1.795643       1.930087  
1 1 1 4  2  34 o 8.5817  2.3269 0.3620  0.5992  -0.2385 0.8572  0.9359  0.8380  7.0917  3.1221 10.072  3.4512 -2.980040      4.653829  
1 1 1 4  2  35 o 36.182  1.0273 13.117  0.7432  13.082  1.0632  13.151  1.0393  36.133  1.4712 36.230  1.4343 -0.9604263E-01 2.054613  
1 1 1 4  2  36 o 126.280 1.1260 159.012 2.7629  163.827 4.5037  156.106 3.4986  127.761 1.7626 124.798 1.4017 2.963356       2.251973  
1 1 1 4  2  37 f 110.089 0.8787 121.040 1.9064  119.115 2.4829  123.804 2.9754  109.045 1.1385 111.134 1.3387 -2.088684      1.757322  
1 1 1 4  2  38 o 46.700  0.8229 21.854  0.7684  21.131  1.0799  22.596  1.0936  45.916  1.1759 47.483  1.1515 -1.566746      1.645817  
1 1 1 4  2  39 o 30.945  1.0410 9.6181  0.6439  9.1960  0.9055  10.050  0.9159  30.256  1.4964 31.634  1.4476 -1.378428      2.082010  
1 1 1 4  2  40 o 58.099  0.7608 33.853  0.8839  34.502  1.2621  33.228  1.2382  58.646  1.0761 57.553  1.0757 1.092533       1.521558  
1 1 1 4  2  41 o 35.783  0.9387 12.885  0.6704  14.027  0.9599  11.798  0.9367  37.337  1.2854 34.229  1.3683 3.108150       1.877421  
1 1 1 4  2  42 o 30.889  1.0136 9.6322  0.6251  10.412  0.8938  8.8860  0.8744  32.121  1.3913 29.657  1.4743 2.463428       2.027142  
1 1 1 4  2  43 o 17.028  1.6194 3.0119  0.5512  3.1523  0.7850  2.8754  0.7741  17.430  2.2517 16.626  2.3279 0.8037376      3.238719  
1 1 1 4  2  44 o 5.3816  1.7913 -0.6879 0.5006  -0.6314 0.7063  -0.7450 0.7095  5.4567  2.5584 5.3065  2.5079 0.1502171      3.582606  
1 1 1 4  2  45 o 6.8723  2.0865 0.0731  0.5161  -0.0395 0.7162  0.1947  0.7443  6.5484  2.8685 7.1963  3.0309 -0.6479297     4.173085  
1 1 1 4  2  46 o 5.5361  1.8350 -0.5656 0.5138  -0.3751 0.7203  -0.7629 0.7330  5.8000  2.6720 5.2722  2.5157 0.5278034      3.669915  
1 1 1 4  2  47 o 16.493  1.8870 3.1595  0.5950  2.6955  0.8756  3.5577  0.8111  14.983  3.0279 18.003  2.2527 -3.019862      3.773923  
1 1 1 4  2  48 o 10.257  2.6918 1.4338  0.7367  1.5077  1.0342  1.3576  1.0497  10.461  3.8087 10.054  3.8048 0.4074049      5.383577  
1 1 1 4  2  49 o 12.217  2.3394 2.0639  0.6030  2.4600  0.8175  1.5911  0.8931  13.859  3.0327 10.574  3.5628 3.284420       4.678751  
1 1 1 4  2  50 o 8.9287  2.5686 1.0368  0.7883  0.0733  1.1165  1.9948  1.1133  7.0774  3.2855 10.780  3.9492 -3.702756      5.137164  
1 1 1 4  3  0  f 133.294 1.0740 177.710 2.8628  177.710 2.8628  177.710 2.8628  133.294 1.0740 133.294 1.0740 0.000000       0.000000  
1 1 1 4  3  1  o 311.859 1.7349 972.366 10.816  960.833 15.040  984.721 15.566  309.945 2.4262 313.773 2.4805 -3.827911      3.469728  
1 1 1 4  3  2  o 166.710 0.9414 277.918 3.1384  279.456 4.4706  276.424 4.4069  167.165 1.3372 166.255 1.3253 0.9092560      1.882709  
1 1 1 4  3  3  o 515.881 3.3043 2662.40 34.079  2693.09 48.987  2633.61 47.441  518.758 4.7215 513.005 4.6239 5.753113       6.608568  
1 1 1 4  3  4  o 136.592 0.9071 186.460 2.4759  183.752 3.4214  189.438 3.5874  135.551 1.2620 137.632 1.3032 -2.080750      1.814167  
1 1 1 4  3  5  o 319.320 1.8326 1021.08 11.359  1024.69 14.432  1015.20 18.411  320.074 2.2545 318.566 2.8897 1.507996       3.665145  
1 1 1 4  3  6  o 57.732  0.5470 32.940  0.6051  32.011  0.7495  34.678  1.0253  56.578  0.6624 58.887  0.8706 -2.309315      1.093926  
1 1 1 4  3  7  o 109.063 0.6451 118.924 1.4067  120.179 2.0159  117.733 1.9638  109.623 0.9195 108.502 0.9049 1.121422       1.290107  
1 1 1 4  3  8  o 227.025 1.3776 515.227 6.1848  517.712 9.4934  513.394 8.1523  227.495 2.0865 226.554 1.7992 0.9410706      2.755105  
1 1 1 4  3  9  o 212.485 1.1984 451.545 5.0918  448.179 7.1235  455.060 7.2808  211.676 1.6826 213.294 1.7067 -1.618073      2.396717  
1 1 1 4  3  10 o 182.810 1.1997 334.284 4.3862  334.297 6.2003  334.271 6.2058  182.814 1.6958 182.807 1.6974 0.7003784E-02  2.399331  
1 1 1 4  3  11 o 148.043 0.8612 219.156 2.5495  221.094 3.6457  217.302 3.5668  148.683 1.2260 147.402 1.2099 1.280472       1.722465  
1 1 1 4  3  12 o 277.725 1.5583 771.419 8.6540  764.913 12.094  778.244 12.388  276.526 2.1868 278.924 2.2207 -2.397766      3.116676  
1 1 1 4  3  13 f 250.110 1.4584 624.623 7.0405  629.702 11.613  621.672 8.8530  250.906 2.3143 249.314 1.7755 1.591507       2.916873  
1 1 1 4  3  14 o 238.301 1.3882 569.076 6.4398  563.027 10.346  572.902 8.2283  237.261 2.1802 239.341 1.7190 -2.079697      2.776343  
1 1 1 4  3  15 o 439.840 2.6497 1932.78 22.998  1952.57 35.635  1918.65 30.106  441.749 4.0334 437.930 3.4373 3.818970       5.299421  
1 1 1 4  3  16 o 309.475 2.8532 953.103 15.140  968.563 30.858  948.203 17.374  311.069 4.9600 307.881 2.8216 3.187622       5.706407  
1 1 1 4  3  17 f 165.187 1.2570 272.589 4.0661  274.435 6.4523  271.372 5.2368  165.648 1.9476 164.725 1.5896 0.9225311      2.513915  
1 1 1 4  3  18 o 206.111 1.3684 424.872 5.6404  426.722 8.0244  423.065 7.9299  206.554 1.9424 205.667 1.9278 0.8865814      2.736722  
1 1 1 4  3  19 o 73.503  0.7108 54.055  0.9500  53.969  1.7583  54.091  1.1289  73.461  1.1967 73.545  0.7675 -0.8459473E-01 1.421696  
1 1 1 4  3  20 o 353.656 2.4401 1248.20 16.177  1261.39 28.417  1241.88 19.677  354.991 4.0024 352.321 2.7924 2.670258       4.880295  
1 1 1 4  3  21 o 106.303 0.7768 112.993 1.6356  113.162 2.4931  112.865 2.1672  106.373 1.1719 106.234 1.0200 0.1386795      1.553612  
1 1 1 4  3  22 o 64.764  0.6294 41.920  0.8148  41.077  1.1324  42.826  1.1734  64.089  0.8835 65.439  0.8966 -1.349854      1.258705  
1 1 1 4  3  23 o 347.172 1.9516 1206.19 13.550  1213.49 19.322  1199.12 19.006  348.205 2.7746 346.139 2.7454 2.065552       3.903235  
1 1 1 4  3  24 f 292.920 1.6600 858.620 9.7247  859.688 13.774  857.559 13.732  293.101 2.3497 292.738 2.3454 0.3628235      3.319927  
1 1 1 4  3  25 o 103.572 0.7237 107.288 1.4992  106.986 2.1137  107.593 2.1266  103.425 1.0219 103.718 1.0252 -0.2930756     1.447471  
1 1 1 4  3  26 o 239.156 1.3757 572.317 6.5789  576.908 9.4073  567.923 9.2040  240.093 1.9591 238.219 1.9318 1.874359       2.751375  
1 1 1 4  3  27 f 188.693 1.1162 356.290 4.2122  355.152 5.9332  357.446 5.9809  188.389 1.5747 188.996 1.5823 -0.6067352     2.232347  
1 1 1 4  3  28 o 173.069 1.0400 299.735 3.5998  298.416 5.0630  301.085 5.1191  172.684 1.4660 173.454 1.4756 -0.7696991     2.080046  
1 1 1 4  3  29 o 37.188  0.7443 13.836  0.5536  13.930  0.7825  13.743  0.7832  37.314  1.0486 37.063  1.0566 0.2515488      1.488616  
1 1 1 4  3  30 o 79.832  0.6672 63.691  1.0645  61.903  1.4718  65.652  1.5415  78.659  0.9355 81.006  0.9515 -2.346657      1.334357  
1 1 1 4  3  31 o 36.681  0.7795 13.465  0.5718  13.494  0.8149  13.437  0.8026  36.720  1.1095 36.642  1.0951 0.7744598E-01  1.558970  
1 1 1 4  3  32 o 36.074  0.8135 13.016  0.5867  13.474  0.8418  12.583  0.8181  36.692  1.1471 35.457  1.1537 1.234997       1.626918  
1 1 1 4  3  33 o 60.470  0.9789 36.619  1.1838  36.315  1.6642  36.930  1.6843  60.217  1.3819 60.723  1.3869 -0.5069466     1.957802  
1 1 1 4  3  34 o 105.903 0.8974 112.251 1.9001  113.957 2.7291  110.646 2.6471  106.683 1.2791 105.123 1.2591 1.559158       1.794788  
1 1 1 4  3  35 o 49.496  0.8789 24.539  0.8698  23.934  1.2316  25.140  1.2287  48.887  1.2596 50.106  1.2261 -1.218769      1.757841  
1 1 1 4  3  36 f 92.303  0.8737 85.307  1.6125  87.057  2.3165  83.661  2.2459  93.220  1.2425 91.386  1.2288 1.834351       1.747497  
1 1 1 4  3  37 o 15.115  2.1348 2.3692  0.6181  2.2048  0.8171  2.5890  0.9450  14.511  2.9182 15.719  3.1168 -1.208349      4.269664  
1 1 1 4  3  38 o 83.707  0.7494 70.165  1.2542  71.670  1.8013  68.750  1.7474  84.577  1.0649 82.837  1.0547 1.739372       1.498802  
1 1 1 4  3  39 o 14.479  2.0284 2.2016  0.5732  2.8080  0.8129  1.6018  0.8085  16.655  2.4404 12.302  3.2407 4.353880       4.056783  
1 1 1 4  3  40 o 42.591  0.8572 18.215  0.7302  18.214  1.0325  18.217  1.0329  42.590  1.2121 42.592  1.2125 -0.2952576E-02 1.714499  
1 1 1 4  3  41 o 25.248  1.1968 6.4452  0.6043  6.4260  0.8596  6.4639  0.8497  25.209  1.7050 25.288  1.6800 -0.7840347E-01 2.393584  
1 1 1 4  3  42 o 31.176  1.0071 9.8156  0.6279  9.6594  0.8876  9.9720  0.8884  30.925  1.4351 31.426  1.4134 -0.5010967     2.014272  
1 1 1 4  3  43 o 19.277  1.4358 3.8335  0.5533  3.9532  0.7814  3.7132  0.7836  19.589  1.9946 18.965  2.0659 0.6241646      2.871627  
1 1 1 4  3  44 o 11.629  2.1637 1.5101  0.5198  1.1133  0.7230  1.9347  0.7479  10.073  3.1991 13.185  2.9142 -3.111985      4.327448  
1 1 1 4  3  45 o 7.9165  2.1925 0.5012  0.5071  0.5965  0.7126  0.4034  0.7217  8.1855  3.1241 7.6475  3.0770 0.5380077      4.384903  
1 1 1 4  3  46 o 9.0236  2.2842 0.8969  0.5259  1.0326  0.7350  0.7545  0.7528  9.4702  3.2321 8.5771  3.2287 0.8931026      4.568466  
1 1 1 4  3  47 o 8.7487  2.3489 0.8416  0.5725  0.6575  0.8694  0.9826  0.7607  8.3509  3.3701 9.1466  3.2728 -0.7956429     4.697738  
1 1 1 4  3  48 o 23.003  2.3101 6.7599  0.9594  6.0620  1.5936  7.1566  1.2015  20.937  3.9502 25.070  2.3963 -4.133194      4.620234  
1 1 1 4  3  49 o 16.705  2.1114 3.5179  0.6894  3.5066  1.0031  3.5280  0.9489  16.424  3.1670 16.987  2.7931 -0.5634918     4.222705  
1 1 1 4  3  50 o 6.6626  2.2002 -0.1352 0.7063  0.3495  1.1165  -0.4587 0.9121  7.4246  3.3836 5.9005  2.8133 1.524033       4.400355  
1 1 1 4  4  0  o 317.625 2.5001 1009.15 15.880  1009.15 15.880  1009.15 15.880  317.625 2.5001 317.625 2.5001 0.000000       0.000000  
1 1 1 4  4  1  o 179.711 1.1734 322.470 4.2097  331.209 6.1734  314.874 5.7554  181.983 1.6961 177.439 1.6218 4.543564       2.346722  
1 1 1 4  4  2  f 74.987  0.7012 56.203  1.0511  57.221  1.5130  55.253  1.4614  75.643  1.0001 74.331  0.9831 1.312111       1.402338  
1 1 1 4  4  3  o 147.723 1.1018 217.726 3.1680  216.031 4.0324  220.460 5.1206  146.975 1.3718 148.471 1.7245 -1.496017      2.203530  
1 1 1 4  4  4  o 319.620 1.7783 1021.72 11.366  1014.96 15.924  1028.75 16.228  318.542 2.4995 320.698 2.5301 -2.156830      3.556572  
1 1 1 4  4  5  o 146.821 0.9002 215.978 2.6315  220.068 3.5750  211.142 3.8875  148.342 1.2050 145.301 1.3377 3.040863       1.800428  
1 1 1 4  4  6  o 143.401 0.8232 205.638 2.3607  206.884 3.3642  204.429 3.3135  143.829 1.1695 142.973 1.1588 0.8555908      1.646374  
1 1 1 4  4  7  o 370.497 2.0606 1373.41 15.267  1365.83 21.436  1381.20 21.750  369.461 2.9010 371.532 2.9271 -2.070862      4.121113  
1 1 1 4  4  8  o 114.137 0.6775 130.283 1.5464  130.292 2.1880  130.274 2.1860  114.141 0.9585 114.133 0.9577 0.7965088E-02  1.354903  
1 1 1 4  4  9  o 234.729 1.3205 551.151 6.1991  550.334 8.7518  551.975 8.7820  234.554 1.8656 234.903 1.8693 -0.3493042     2.640974  
1 1 1 4  4  10 o 118.258 0.7076 139.647 1.6709  136.262 2.2887  143.512 2.4452  116.726 0.9804 119.791 1.0206 -3.064445      1.415170  
1 1 1 4  4  11 o 180.998 1.0355 327.655 3.7485  327.355 5.2970  327.957 5.3055  180.914 1.4640 181.081 1.4650 -0.1663361     2.071051  
1 1 1 4  4  12 o 457.696 2.7527 2094.02 24.870  2113.68 38.479  2079.91 32.593  459.506 4.1870 455.885 3.5747 3.620880       5.505411  
1 1 1 4  4  13 o 306.477 1.7174 938.831 10.518  923.569 14.534  955.612 15.240  303.865 2.3916 309.089 2.4653 -5.223938      3.434711  
1 1 1 4  4  14 o 305.646 1.8447 935.842 11.208  921.134 16.733  947.808 15.093  303.461 2.7571 307.832 2.4516 -4.371185      3.689425  
1 1 1 4  4  15 o 217.019 1.5270 467.274 6.1515  481.173 11.058  461.045 7.4027  219.331 2.5209 214.708 1.7239 4.623032       3.053974  
1 1 1 4  4  16 o 233.147 2.1764 540.867 8.7193  549.466 17.714  538.117 10.017  234.341 3.7795 231.952 2.1592 2.389038       4.352803  
1 1 1 4  4  17 o 359.026 2.8391 1289.78 20.384  1283.08 28.617  1296.68 29.043  358.081 3.9958 359.970 4.0342 -1.889343      5.678108  
1 1 1 4  4  18 o 224.420 1.3882 502.610 6.1395  510.266 9.5694  497.254 8.0039  225.866 2.1184 222.974 1.7948 2.891479       2.776479  
1 1 1 4  4  19 o 264.372 1.5435 700.501 7.9447  692.989 12.759  705.258 10.153  263.204 2.4238 265.540 1.9118 -2.336060      3.087049  
1 1 1 4  4  20 o 221.729 1.5832 485.921 6.4755  506.905 11.811  476.902 7.7429  225.098 2.6235 218.360 1.7730 6.738281       3.166416  
1 1 1 4  4  21 o 150.736 0.9867 227.501 2.9525  225.122 4.4432  229.381 3.9509  150.029 1.4808 151.444 1.3044 -1.415268      1.973383  
1 1 1 4  4  22 o 189.015 1.1495 356.547 4.1943  360.456 6.9211  354.279 5.2728  189.825 1.8230 188.204 1.4008 1.620880       2.299071  
1 1 1 4  4  23 o 47.739  0.7043 22.563  0.6542  23.766  1.0681  21.840  0.8276  48.747  1.0956 46.732  0.8855 2.015442       1.408664  
1 1 1 4  4  24 o 257.586 1.5303 660.273 7.5540  676.586 12.719  651.385 9.3892  260.008 2.4460 255.164 1.8398 4.843521       3.060663  
1 1 1 4  4  25 o 229.105 1.3695 524.523 6.0646  527.944 9.9647  522.511 7.6432  229.679 2.1693 228.531 1.6722 1.148224       2.738994  
1 1 1 4  4  26 f 150.478 0.9555 227.122 2.8047  223.804 4.4757  229.268 3.5990  149.564 1.4963 151.392 1.1886 -1.828247      1.910921  
1 1 1 4  4  27 o 22.511  1.0514 5.0688  0.4732  4.9269  0.6627  5.2164  0.6760  22.189  1.4934 22.832  1.4803 -0.6428833     2.102718  
1 1 1 4  4  28 o 208.674 1.2210 435.896 5.0960  436.298 7.2158  435.496 7.1979  208.770 1.7282 208.578 1.7255 0.1915894      2.442087  
1 1 1 4  4  29 o 80.706  0.6643 65.140  1.0720  65.913  1.5382  64.410  1.4948  81.171  0.9475 80.241  0.9315 0.9302292      1.328694  
1 1 1 4  4  30 o 21.171  1.6737 5.3533  0.5714  2.7897  0.9648  6.7382  0.7091  16.397  3.0557 25.944  1.3666 -9.546961      3.347358  
1 1 1 4  4  31 o 112.218 0.7764 126.017 1.7424  126.598 2.4812  125.452 2.4473  112.473 1.1030 111.963 1.0929 0.5095825      1.552795  
1 1 1 4  4  32 o 111.169 0.7775 123.683 1.7286  123.888 2.4529  123.480 2.4364  111.260 1.1023 111.077 1.0967 0.1833420      1.554964  
1 1 1 4  4  33 o 42.411  1.1003 17.993  0.9323  19.212  1.3461  16.869  1.2925  43.790  1.5370 41.032  1.5750 2.758118       2.200697  
1 1 1 4  4  34 o 20.106  1.6446 3.9978  0.6300  3.8626  0.7742  4.2628  1.0838  19.622  1.9726 20.589  2.6321 -0.9662743     3.289237  
1 1 1 4  4  35 o 23.729  1.3893 5.6492  0.6593  5.7356  0.9407  5.5657  0.9242  23.907  1.9674 23.550  1.9621 0.3566360      2.778609  
1 1 1 4  4  36 o 97.735  0.8301 95.674  1.6068  95.666  2.4494  95.680  2.1290  97.721  1.2532 97.749  1.0890 -0.2864838E-01 1.660293  
1 1 1 4  4  37 o 50.010  0.9184 25.078  0.9183  25.427  1.2901  24.719  1.3074  50.365  1.2808 49.655  1.3165 0.7097054      1.836714  
1 1 1 4  4  38 o 36.870  0.9318 13.636  0.6871  13.614  0.9761  13.657  0.9673  36.841  1.3248 36.899  1.3107 -0.5853653E-01 1.863601  
1 1 1 4  4  39 o 35.588  0.9522 12.712  0.6766  11.724  0.9471  13.740  0.9668  34.173  1.3858 37.003  1.3063 -2.829391      1.904447  
1 1 1 4  4  40 o 38.565  0.9008 14.939  0.6945  15.569  0.9913  14.331  0.9733  39.366  1.2591 37.764  1.2886 1.602528       1.801647  
1 1 1 4  4  41 o 33.704  0.9689 11.442  0.6520  12.359  0.9323  10.564  0.9121  35.032  1.3307 32.376  1.4086 2.656513       1.937777  
1 1 1 4  4  42 o 53.661  0.7726 28.969  0.8291  28.929  1.1723  29.009  1.1728  53.624  1.0931 53.698  1.0921 -0.7413101E-01 1.545157  
1 1 1 4  4  43 o 23.452  1.2123 5.6332  0.5677  5.9784  0.8004  5.2838  0.8052  24.194  1.6542 22.710  1.7727 1.484058       2.424635  
1 1 1 4  4  44 o 15.454  1.8078 2.5879  0.5349  3.2186  0.7639  1.9814  0.7492  17.562  2.1750 13.347  2.8881 4.214401       3.615533  
1 1 1 4  4  45 o 6.8176  2.0658 0.0527  0.5138  -0.2412 0.7309  0.3400  0.7225  6.1771  2.7882 7.4581  3.0489 -1.281048      4.131572  
1 1 1 4  4  46 o 7.8176  2.2552 0.4453  0.5561  0.6021  0.8196  0.3115  0.7570  8.2741  3.2986 7.3611  3.0762 0.9129710      4.510404  
1 1 1 4  4  47 f 9.8458  2.5108 1.1879  0.6343  1.2164  0.9019  1.1599  0.8921  9.9307  3.5626 9.7609  3.5390 0.1697350      5.021631  
1 1 1 4  4  48 o 8.3297  2.6552 0.0135  0.7689  -0.4722 0.8693  1.7590  1.6480  6.0106  2.8217 10.649  4.4986 -4.638296      5.310336  
1 1 1 4  4  49 o 9.9232  2.6420 1.4610  0.7110  1.4664  0.9318  1.4535  1.0999  10.018  3.6183 9.8282  3.8508 0.1898813      5.284026  
1 1 1 4  4  50 o 10.770  2.0962 1.3349  0.5971  3.2481  0.9272  -0.0207 0.7805  15.417  3.1163 6.1234  2.8044 9.293152       4.192343  
1 1 1 4  5  0  o 228.476 2.0957 522.192 9.5747  522.192 9.5747  522.192 9.5747  228.476 2.0957 228.476 2.0957 0.000000       0.000000  
1 1 1 4  5  1  o 80.385  0.6479 64.000  1.0075  62.260  1.2647  67.022  1.6670  78.904  0.8014 81.865  1.0181 -2.960831      1.295704  
1 1 1 4  5  2  o 80.500  0.7460 64.789  1.2008  65.603  1.7184  64.012  1.6786  80.994  1.0608 80.005  1.0490 0.9885101      1.491910  
1 1 1 4  5  3  o 102.678 0.8103 104.701 1.5991  102.843 1.9932  108.058 2.6789  101.409 0.9828 103.947 1.2886 -2.537674      1.620570  
1 1 1 4  5  4  o 345.979 1.9250 1197.45 13.320  1200.36 18.898  1194.59 18.777  346.396 2.7278 345.562 2.7168 0.8334961      3.849937  
1 1 1 4  5  5  o 223.647 1.2562 500.156 5.6171  495.560 7.8380  505.009 8.0541  222.591 1.7606 224.703 1.7922 -2.111267      2.512300  
1 1 1 4  5  6  o 203.936 1.1491 415.830 4.6848  411.200 6.5175  420.780 6.7385  202.762 1.6072 205.110 1.6427 -2.347549      2.298129  
1 1 1 4  5  7  o 31.293  0.3794 9.7895  0.2374  10.043  0.3392  9.5459  0.3323  31.691  0.5352 30.896  0.5378 0.7947559      0.7587102 
1 1 1 4  5  8  o 145.737 0.8428 212.309 2.4552  209.306 3.4052  215.560 3.5434  144.665 1.1769 146.810 1.2068 -2.144882      1.685679  
1 1 1 4  5  9  o 127.961 0.8101 163.787 2.0546  163.558 3.1203  163.963 2.7300  127.881 1.2200 128.041 1.0661 -0.1603699     1.620172  
1 1 1 4  5  10 o 51.390  0.5341 26.241  0.5371  27.215  0.8601  25.618  0.6876  52.166  0.8244 50.613  0.6793 1.552876       1.068225  
1 1 1 4  5  11 o 147.353 0.9908 217.137 2.9197  218.413 4.1659  215.906 4.0932  147.778 1.4095 146.928 1.3929 0.8502808      1.981666  
1 1 1 4  5  12 o 472.539 2.6260 2234.44 24.817  2227.39 34.952  2241.61 35.244  471.788 3.7042 473.290 3.7233 -1.501678      5.252071  
1 1 1 4  5  13 f 334.782 1.8724 1120.28 12.526  1102.40 17.311  1139.94 18.149  331.980 2.6072 337.583 2.6881 -5.603027      3.744745  
1 1 1 4  5  14 o 86.281  0.6744 74.447  1.1638  74.548  1.6438  74.344  1.6479  86.340  0.9519 86.222  0.9556 0.1183090      1.348845  
1 1 1 4  5  15 o 140.066 1.0727 196.644 2.9612  193.572 4.5786  198.853 3.8824  139.123 1.6455 141.010 1.3767 -1.887238      2.145433  
1 1 1 4  5  16 o 277.095 2.2077 767.966 12.232  774.811 17.515  761.449 17.090  278.299 3.1467 275.891 3.0973 2.408356       4.415336  
1 1 1 4  5  17 o 120.163 0.9608 145.078 2.2917  150.699 3.0938  138.244 3.4114  122.755 1.2601 117.572 1.4508 5.183357       1.921650  
1 1 1 4  5  18 o 153.709 0.9462 236.683 2.8318  234.544 4.5491  238.036 3.6183  153.140 1.4853 154.279 1.1727 -1.138992      1.892405  
1 1 1 4  5  19 o 189.974 1.1497 358.904 4.1874  368.100 7.0447  353.879 5.2072  191.841 1.8361 188.106 1.3841 3.734482       2.299326  
1 1 1 4  5  20 o 201.391 1.4288 406.776 5.4703  402.172 9.2905  409.219 6.7680  200.508 2.3167 202.273 1.6730 -1.765381      2.857633  
1 1 1 4  5  21 o 195.662 1.2352 382.772 4.7847  384.018 7.3108  381.838 6.3281  195.937 1.8656 195.387 1.6194 0.5503540      2.470407  
1 1 1 4  5  22 o 90.220  0.7260 81.140  1.2906  82.923  2.0160  79.901  1.6799  91.056  1.1070 89.383  0.9397 1.673248       1.452094  
1 1 1 4  5  23 o 281.226 1.6504 791.030 8.9851  792.705 14.692  790.029 11.356  281.442 2.6101 281.010 2.0207 0.4320984      3.300848  
1 1 1 4  5  24 o 112.513 0.8162 126.530 1.8143  127.164 2.7958  126.069 2.3847  112.755 1.2398 112.271 1.0620 0.4832993      1.632442  
1 1 1 4  5  25 o 260.672 1.5408 679.651 7.7717  681.730 12.724  678.414 9.8154  260.961 2.4379 260.381 1.8848 0.5801086      3.081511  
1 1 1 4  5  26 f 74.680  0.6713 56.051  0.9788  54.515  1.5528  57.064  1.2607  73.825  1.0517 75.534  0.8345 -1.709595      1.342595  
1 1 1 4  5  27 o 178.795 1.1054 319.958 3.8342  319.755 6.2319  320.082 4.8637  178.733 1.7434 178.857 1.3597 -0.1242981     2.210889  
1 1 1 4  5  28 o 27.802  0.9570 7.6272  0.5183  8.1966  0.8469  7.2862  0.6554  28.619  1.4796 26.986  1.2143 1.632589       1.914050  
1 1 1 4  5  29 o 99.517  0.7544 98.091  1.4406  102.585 2.4298  95.655  1.7889  101.250 1.1999 97.784  0.9147 3.465454       1.508795  
1 1 1 4  5  30 o 61.987  0.6852 38.200  0.8254  39.465  1.3462  37.438  1.0448  62.800  1.0718 61.174  0.8539 1.626499       1.370387  
1 1 1 4  5  31 o 76.780  0.7062 58.698  1.0499  60.136  1.7251  57.853  1.3232  77.517  1.1127 76.042  0.8700 1.474136       1.412494  
1 1 1 4  5  32 o 95.326  0.7518 91.568  1.4083  87.387  2.1792  94.566  1.8455  93.437  1.1661 97.215  0.9492 -3.777824      1.503601  
1 1 1 4  5  33 o 65.412  1.1454 42.809  1.3196  43.016  2.5748  42.736  1.5367  65.487  1.9659 65.338  1.1760 0.1499329      2.290757  
1 1 1 4  5  34 o 97.458  0.8711 95.067  1.6974  96.597  2.4365  93.624  2.3662  98.218  1.2403 96.697  1.2235 1.521149       1.742232  
1 1 1 4  5  35 o 69.181  0.7758 47.968  1.0605  47.562  1.6272  48.268  1.3983  68.920  1.1805 69.442  1.0068 -0.5216064     1.551506  
1 1 1 4  5  36 o 25.806  1.2518 6.6860  0.6401  6.6581  0.9724  6.7073  0.8504  25.752  1.8880 25.859  1.6443 -0.1073685     2.503697  
1 1 1 4  5  37 o 24.031  1.4223 5.8194  0.6811  5.2229  0.9583  6.4284  0.9683  22.777  2.1037 25.284  1.9149 -2.506750      2.844671  
1 1 1 4  5  38 o 25.263  1.2008 6.4210  0.6060  6.0667  0.8575  6.7744  0.8565  24.562  1.7456 25.963  1.6494 -1.400822      2.401631  
1 1 1 4  5  39 o 31.915  1.0109 10.229  0.6453  10.334  0.9164  10.126  0.9087  32.078  1.4284 31.752  1.4309 0.3259964      2.021866  
1 1 1 4  5  40 o 32.560  0.9921 10.669  0.6460  10.466  0.9164  10.869  0.9107  32.251  1.4207 32.870  1.3853 -0.6198730     1.984289  
1 1 1 4  5  41 o 47.809  0.8115 22.981  0.7760  22.850  1.0963  23.112  1.0985  47.672  1.1498 47.945  1.1456 -0.2727699     1.623087  
1 1 1 4  5  42 o 47.641  0.8038 22.853  0.7658  22.613  1.0754  23.099  1.0909  47.388  1.1346 47.894  1.1388 -0.5056610     1.607579  
1 1 1 4  5  43 o 33.368  1.0324 11.324  0.6853  11.319  1.0232  11.327  0.9228  33.334  1.5347 33.403  1.3813 -0.6975937E-01 2.064810  
1 1 1 4  5  44 o 23.409  1.3024 5.6160  0.6064  6.0128  0.9170  5.3077  0.8084  24.115  1.9014 22.703  1.7803 1.412010       2.604764  
1 1 1 4  5  45 o 6.1326  1.9411 -0.3320 0.5145  0.2093  0.7252  -0.8806 0.7301  7.1055  2.9921 5.1598  2.4736 1.945653       3.882222  
1 1 1 4  5  46 o 12.569  2.2582 1.9169  0.5669  2.0397  0.7407  1.7432  0.8806  13.244  2.8770 11.894  3.4816 1.349821       4.516480  
1 1 1 4  5  47 o 8.7187  2.6111 0.6467  0.7493  0.8508  0.8508  -0.0589 1.5815  8.8329  3.4018 8.6045  3.9621 0.2284298      5.222118  
1 1 1 4  5  48 o 7.1364  2.2409 0.1088  0.6684  0.5686  0.8384  -0.6930 1.1072  7.8009  3.2471 6.4720  3.0891 1.328923       4.481744  
1 1 1 4  5  49 o 9.4323  2.3474 1.0176  0.6455  2.2151  0.9465  -0.0240 0.8827  12.294  3.6130 6.5701  2.9980 5.724400       4.694888  
1 1 1 4  6  0  o 354.167 2.7879 1254.82 19.745  1254.82 19.745  1254.82 19.745  354.167 2.7879 354.167 2.7879 0.000000       0.000000  
1 1 1 4  6  1  o 335.903 1.9360 1127.58 12.556  1124.31 15.803  1133.19 20.678  335.259 2.3568 336.547 3.0721 -1.287201      3.872014  
1 1 1 4  6  2  o 283.930 1.6328 808.761 9.0383  817.182 11.589  795.684 14.441  285.832 2.0272 282.029 2.5602 3.803650       3.265621  
1 1 1 4  6  3  o 247.961 1.3891 614.847 6.8869  609.215 9.6146  620.781 9.8696  246.795 1.9479 249.126 1.9809 -2.330780      2.778136  
1 1 1 4  6  4  o 77.601  0.5349 59.944  0.8135  58.872  1.0462  61.586  1.2940  76.727  0.6817 78.475  0.8245 -1.748428      1.069840  
1 1 1 4  6  5  o 229.517 1.2892 526.441 5.9119  536.801 8.5878  517.109 8.1507  231.660 1.8535 227.373 1.7924 4.287033       2.578404  
1 1 1 4  6  6  o 270.499 1.5136 731.962 8.1882  730.067 11.529  733.891 11.631  270.146 2.1339 270.852 2.1472 -0.7058716     3.027164  
1 1 1 4  6  7  o 136.430 0.7930 186.138 2.1635  185.174 3.0363  187.133 3.0835  136.071 1.1157 136.789 1.1271 -0.7176819     1.585932  
1 1 1 4  6  8  o 62.907  0.4494 39.533  0.5649  38.657  0.7795  40.501  0.8198  62.174  0.6269 63.639  0.6441 -1.465450      0.8988149 
1 1 1 4  6  9  o 145.721 0.9127 212.123 2.6288  210.744 3.4572  214.014 4.0477  145.162 1.1908 146.280 1.3835 -1.118607      1.825446  
1 1 1 4  6  10 o 265.505 1.4918 704.544 7.9137  692.005 10.916  718.434 11.489  263.019 2.0752 267.991 2.1436 -4.972626      2.983504  
1 1 1 4  6  11 o 247.097 1.3939 610.684 6.8885  612.830 9.7960  608.586 9.6884  247.527 1.9788 246.668 1.9638 0.8582153      2.787883  
1 1 1 4  6  12 o 129.670 0.8364 168.130 2.1486  167.986 2.8490  168.319 3.2718  129.606 1.0991 129.734 1.2610 -0.1273041     1.672738  
1 1 1 4  6  13 f 399.789 2.4044 1600.53 19.075  1586.35 28.765  1611.66 25.485  398.196 3.6119 401.382 3.1746 -3.185303      4.808786  
1 1 1 4  6  14 o 299.803 1.9440 899.066 11.656  900.128 16.519  898.013 16.451  299.979 2.7533 299.627 2.7452 0.3524170      3.888030  
1 1 1 4  6  15 o 211.890 1.7070 449.046 7.2334  451.312 10.303  446.844 10.158  212.417 2.4252 211.363 2.4029 1.053513       3.414032  
1 1 1 4  6  16 o 155.284 1.2975 241.023 4.0273  245.082 5.8134  237.278 5.5845  156.540 1.8568 154.028 1.8128 2.512024       2.595021  
1 1 1 4  6  17 o 151.907 0.9816 230.557 2.9494  232.255 4.5267  229.305 3.8880  152.391 1.4852 151.422 1.2838 0.9690704      1.963175  
1 1 1 4  6  18 o 263.537 1.5432 694.376 7.8731  695.973 12.875  693.423 9.9505  263.770 2.4405 263.304 1.8895 0.4666443      3.086488  
1 1 1 4  6  19 o 110.396 0.7559 120.838 1.6003  125.514 2.6985  118.301 1.9876  112.028 1.2044 108.764 0.9137 3.264534       1.511741  
1 1 1 4  6  20 o 47.698  0.7962 22.579  0.7224  23.314  1.2384  22.199  0.8895  48.282  1.2824 47.115  0.9440 1.166901       1.592394  
1 1 1 4  6  21 o 202.615 1.2753 410.677 5.1211  410.416 7.7831  410.875 6.8005  202.554 1.9212 202.675 1.6777 -0.1211243     2.550648  
1 1 1 4  6  22 o 140.123 0.8989 196.599 2.4503  195.430 3.9491  197.330 3.1244  139.781 1.4126 140.465 1.1122 -0.6839600     1.797889  
1 1 1 4  6  23 o 125.693 0.8326 158.638 2.0485  154.905 3.2292  161.152 2.6500  124.448 1.2974 126.937 1.0438 -2.489090      1.665159  
1 1 1 4  6  24 o 27.235  0.9661 7.5224  0.5083  7.0032  0.8188  7.8479  0.6483  26.459  1.5474 28.011  1.1572 -1.552538      1.932236  
1 1 1 4  6  25 o 46.808  0.7038 21.532  0.6364  23.359  1.0645  20.516  0.7939  48.326  1.1014 45.291  0.8764 3.034565       1.407524  
1 1 1 4  6  26 o 134.568 0.8895 179.947 2.2975  185.431 3.8592  176.936 2.8595  136.138 1.4174 132.998 1.0750 3.140244       1.778950  
1 1 1 4  6  27 o 15.581  1.5446 2.3697  0.4716  2.7358  0.7651  2.1454  0.5988  16.526  2.3148 14.637  2.0456 1.888483       3.089109  
1 1 1 4  6  28 o 129.968 0.8669 169.782 2.2075  165.068 3.4662  172.999 2.8633  128.435 1.3494 131.500 1.0887 -3.065079      1.733826  
1 1 1 4  6  29 o 65.702  0.6833 43.093  0.8726  43.589  1.4153  42.788  1.1083  66.002  1.0722 65.401  0.8473 0.6014862      1.366578  
1 1 1 4  6  30 o 66.440  0.6843 44.210  0.8842  43.978  1.4260  44.355  1.1270  66.294  1.0755 66.586  0.8463 -0.2921295     1.368568  
1 1 1 4  6  31 o 82.581  0.7178 68.155  1.1499  68.597  1.8722  67.887  1.4572  82.789  1.1307 82.373  0.8845 0.4160767      1.435556  
1 1 1 4  6  32 o 24.309  1.2231 5.9789  0.5843  5.5923  0.8985  6.2622  0.7691  23.616  1.9022 25.002  1.5380 -1.386005      2.446225  
1 1 1 4  6  33 o 120.590 1.3667 145.295 2.8594  146.921 5.7169  144.752 3.3021  120.953 2.3633 120.227 1.3733 0.7264404      2.733308  
1 1 1 4  6  34 o 33.567  1.0721 11.286  0.7196  11.518  1.0336  11.067  1.0023  33.902  1.5244 33.233  1.5081 0.6697197      2.144294  
1 1 1 4  6  35 o 77.929  0.7562 60.251  1.1385  62.904  1.8888  58.736  1.4268  79.254  1.1916 76.605  0.9313 2.648689       1.512343  
1 1 1 4  6  36 o 34.803  1.1234 12.175  0.7120  12.081  1.3116  12.214  0.8479  34.687  1.8906 34.920  1.2140 -0.2328682     2.246808  
1 1 1 4  6  37 o 25.524  1.4616 6.6443  0.7127  6.2566  1.1814  6.8660  0.8935  24.905  2.3718 26.144  1.7089 -1.239138      2.923297  
1 1 1 4  6  38 o 14.150  2.1532 1.9966  0.5846  2.8402  0.9478  1.4786  0.7427  16.466  2.9884 11.834  3.1008 4.631584       4.306398  
1 1 1 4  6  39 f 43.453  0.8876 19.103  0.7492  18.277  1.1993  19.631  0.9595  42.657  1.4058 44.249  1.0842 -1.591278      1.775290  
1 1 1 4  6  40 o 9.3745  2.4075 0.7534  0.5702  0.8579  0.9296  0.6904  0.7219  9.9025  3.6104 8.8464  3.1859 1.056080       4.815079  
1 1 1 4  6  41 o 49.873  0.9543 25.125  0.8675  24.929  1.5945  25.207  1.0339  49.654  1.6056 50.092  1.0320 -0.4378395     1.908633  
1 1 1 4  6  42 o 18.233  1.9455 3.6058  0.6181  3.3021  1.1303  3.7354  0.7383  17.349  3.3781 19.117  1.9310 -1.768782      3.891021  
1 1 1 4  6  43 o 35.597  1.0395 12.926  0.7302  12.686  1.1219  13.101  0.9618  35.257  1.5910 35.936  1.3382 -0.6782494     2.078964  
1 1 1 4  6  44 o 14.648  2.0942 2.3960  0.5991  2.0669  0.8848  2.6747  0.8141  13.437  3.3098 15.859  2.5668 -2.421277      4.188424  
1 1 1 4  6  45 o 9.2199  2.3570 0.9069  0.5692  0.6180  0.8514  1.1404  0.7653  8.4801  3.3680 9.9596  3.2981 -1.479443      4.713911  
1 1 1 4  6  46 o 11.221  2.3210 1.5390  0.5505  1.4205  0.8819  1.6147  0.7046  10.771  3.5404 11.671  3.0022 -0.8994722     4.641934  
1 1 1 4  6  47 o 8.5689  2.5136 0.3834  0.7332  1.3943  1.1509  -0.3072 0.9512  10.447  3.9750 6.6912  3.0775 3.755374       5.027142  
1 1 1 4  6  48 o 9.8964  2.4521 1.3599  0.6478  0.6407  1.1109  1.7304  0.7974  8.3908  3.6231 11.402  3.3052 -3.011200      4.904248  
1 1 1 4  6  49 o 11.083  2.4638 1.8085  0.6500  1.1642  0.9406  2.3973  0.8992  9.0943  3.5614 13.072  3.4057 -3.977400      4.927694  
1 1 1 4  7  0  o 262.859 2.0814 691.179 10.941  691.179 10.941  691.179 10.941  262.859 2.0814 262.859 2.0814 0.000000       0.000000  
1 1 1 4  7  1  o 58.838  0.4588 34.271  0.5244  33.214  0.6617  36.055  0.8597  57.631  0.5741 60.045  0.7159 -2.413612      0.9176331 
1 1 1 4  7  2  o 45.687  0.4110 20.569  0.3641  19.694  0.4571  22.087  0.6022  44.377  0.5150 46.996  0.6407 -2.618805      0.8219893 
1 1 1 4  7  3  o 175.438 1.0364 306.840 3.4925  304.306 4.3590  311.383 5.8365  174.434 1.2495 176.442 1.6540 -2.008621      2.072858  
1 1 1 4  7  4  o 218.647 1.2704 478.991 5.3979  481.604 6.8745  474.790 8.7171  219.433 1.5664 217.861 2.0006 1.571716       2.540896  
1 1 1 4  7  5  o 61.164  0.4309 37.407  0.5270  37.676  0.7538  37.150  0.7372  61.379  0.6141 60.949  0.6047 0.4298897      0.8618380 
1 1 1 4  7  6  o 78.361  0.5381 61.463  0.8424  64.495  1.1879  58.396  1.1948  80.307  0.7396 76.415  0.7818 3.891411       1.076209  
1 1 1 4  7  7  o 92.608  0.6242 85.085  1.1322  82.536  1.4503  89.062  1.8116  90.847  0.7982 94.369  0.9598 -3.522240      1.248386  
1 1 1 4  7  8  f 366.156 2.0407 1341.49 14.942  1332.60 20.927  1350.73 21.342  364.920 2.8674 367.392 2.9045 -2.471191      4.081444  
1 1 1 4  7  9  o 152.797 0.8871 233.450 2.7105  231.462 3.7867  235.539 3.8814  152.130 1.2446 153.464 1.2646 -1.333664      1.774294  
1 1 1 4  7  10 o 338.996 1.8933 1149.64 12.836  1153.72 18.241  1145.63 18.067  339.592 2.6857 338.401 2.6695 1.191895       3.786688  
1 1 1 4  7  11 o 213.036 1.3063 454.685 5.5331  446.447 8.2447  461.436 7.4634  211.275 1.9512 214.796 1.7373 -3.521118      2.612539  
1 1 1 4  7  12 o 378.369 2.1112 1431.61 15.970  1415.74 22.220  1448.56 22.967  376.203 2.9532 380.536 3.0177 -4.333679      4.222340  
1 1 1 4  7  13 o 287.540 1.8657 826.987 10.729  824.778 15.126  829.224 15.222  287.153 2.6337 287.926 2.6433 -0.7726440     3.731431  
1 1 1 4  7  14 o 199.561 1.6120 397.833 6.4248  407.212 9.3786  389.540 8.8192  201.774 2.3240 197.349 2.2344 4.425217       3.223933  
1 1 1 4  7  15 o 131.254 0.9226 171.716 2.4131  178.682 3.5963  166.010 3.2546  133.667 1.3452 128.841 1.2630 4.826660       1.845249  
1 1 1 4  7  16 o 156.488 1.1943 245.326 3.6844  247.385 4.8303  242.462 5.6975  157.276 1.5356 155.700 1.8296 1.575928       2.388657  
1 1 1 4  7  17 o 271.640 1.5928 735.775 8.3277  746.506 13.849  729.696 10.423  273.177 2.5347 270.103 1.9294 3.074371       3.185510  
1 1 1 4  7  18 o 86.039  0.6511 74.063  1.0888  73.898  1.7603  74.165  1.3857  85.961  1.0239 86.118  0.8046 -0.1562271     1.302164  
1 1 1 4  7  19 o 90.337  0.7035 81.289  1.2510  83.407  1.9616  79.837  1.6242  91.324  1.0740 89.349  0.9089 1.974701       1.406933  
1 1 1 4  7  20 o 371.105 2.5455 1380.44 17.878  1372.54 30.689  1384.51 21.996  370.241 4.1445 371.968 2.9567 -1.727631      5.091085  
1 1 1 4  7  21 o 40.719  0.7890 16.545  0.6400  16.987  0.9538  16.182  0.8631  41.212  1.1572 40.225  1.0728 0.9872551      1.577965  
1 1 1 4  7  22 o 80.555  0.6751 64.215  1.0470  67.379  1.7534  62.462  1.3053  82.080  1.0681 79.030  0.8258 3.049370       1.350115  
1 1 1 4  7  23 o 207.219 1.2559 426.802 4.9824  439.097 8.4147  420.165 6.1827  209.490 2.0084 204.948 1.5084 4.541885       2.511726  
1 1 1 4  7  24 o 65.040  0.6813 42.472  0.8799  40.793  1.3105  43.851  1.1873  63.864  1.0260 66.215  0.8966 -2.351589      1.362556  
1 1 1 4  7  25 o 72.421  0.6650 52.573  0.9401  51.922  1.4985  52.996  1.2073  72.049  1.0399 72.793  0.8293 -0.7439117     1.330073  
1 1 1 4  7  26 o 60.009  0.6683 35.888  0.7779  36.554  1.2703  35.489  0.9840  60.451  1.0507 59.567  0.8260 0.8838043      1.336514  
1 1 1 4  7  27 f 65.988  0.6671 43.356  0.8534  44.368  1.3973  42.753  1.0777  66.597  1.0491 65.378  0.8242 1.218269       1.334161  
1 1 1 4  7  28 o 69.180  0.6788 47.178  0.9035  50.389  1.5214  45.428  1.1229  70.968  1.0719 67.391  0.8331 3.577347       1.357567  
1 1 1 4  7  29 o 99.607  0.7554 99.078  1.4566  100.064 2.3860  98.492  1.8390  99.993  1.1931 99.220  0.9267 0.7732162      1.510712  
1 1 1 4  7  30 f 26.110  1.0458 6.7424  0.5279  7.1484  0.8774  6.5122  0.6608  26.715  1.6422 25.506  1.2954 1.208527       2.091628  
1 1 1 4  7  31 o 14.445  1.7905 2.0501  0.4980  2.5549  0.8059  1.7381  0.6334  15.952  2.5259 12.937  2.5384 3.014583       3.581006  
1 1 1 4  7  32 o 26.653  1.6696 7.6441  0.7139  6.2845  1.5073  8.0373  0.8105  24.979  3.0171 28.327  1.4307 -3.347912      3.339120  
1 1 1 4  7  33 o 49.693  1.3198 24.956  1.2670  23.980  2.0592  25.551  1.6072  48.887  2.1061 50.499  1.5913 -1.612110      2.639637  
1 1 1 4  7  34 o 77.875  0.8229 60.722  1.2817  60.221  1.8117  61.225  1.8134  77.553  1.1681 78.197  1.1595 -0.6443100     1.645856  
1 1 1 4  7  35 o 58.473  0.7703 33.867  0.8733  35.723  1.4391  32.786  1.0987  59.718  1.2049 57.229  0.9599 2.489838       1.540511  
1 1 1 4  7  36 o 8.8716  2.2892 0.3053  0.5633  1.3251  0.9336  -0.2783 0.7063  11.488  3.6341 6.2550  2.7848 5.233258       4.578357  
1 1 1 4  7  37 o 44.893  1.0237 20.269  0.8760  20.063  1.4792  20.380  1.0871  44.694  1.6548 45.092  1.2055 -0.3985519     2.047310  
1 1 1 4  7  38 o 20.474  1.5166 4.2311  0.6002  4.2302  0.9839  4.2317  0.7574  20.448  2.4058 20.501  1.8473 -0.5220222E-01 3.033259  
1 1 1 4  7  39 o 10.789  2.4315 1.2294  0.6125  0.4222  1.1207  1.5733  0.7315  9.4088  3.8141 12.169  3.0167 -2.760563      4.862933  
1 1 1 4  7  40 o 32.093  1.1748 10.090  0.6888  11.161  1.2936  9.6660  0.8137  33.189  1.9489 30.997  1.3125 2.191679       2.349641  
1 1 1 4  7  41 o 14.693  2.1047 2.3883  0.5841  1.9057  0.9525  2.6792  0.7395  13.206  3.5352 16.181  2.2850 -2.974607      4.209358  
1 1 1 4  7  42 o 25.376  1.2977 6.6272  0.6500  6.2665  0.9862  6.9043  0.8642  24.711  1.9955 26.041  1.6594 -1.329985      2.595324  
1 1 1 4  7  43 o 13.675  2.0995 2.1684  0.5908  1.0205  0.8666  3.1651  0.8075  9.9493  3.4998 17.402  2.3201 -7.452387      4.198955  
1 1 1 4  7  44 o 11.440  2.3009 1.3840  0.5476  2.0453  0.8991  0.9942  0.6903  13.317  3.3711 9.5624  3.1324 3.754580       4.601735  
1 1 1 4  7  45 o 5.8178  1.9073 -0.4546 0.5300  -0.8620 0.8454  -0.1907 0.6803  5.6578  2.7002 5.9779  2.6945 -0.3201451     3.814626  
1 1 1 4  7  46 o 13.883  2.0667 2.0984  0.5606  3.1614  0.9207  1.4722  0.7067  16.716  2.7538 11.050  3.0824 5.665957       4.133388  
1 1 1 4  7  47 o 10.896  2.7419 1.6629  0.8240  0.4101  1.6060  2.1105  0.9600  9.1284  4.1260 12.664  3.6122 -3.535939      5.483760  
1 1 1 4  7  48 o 6.5475  2.1634 -0.3334 0.6813  -0.3311 1.1009  -0.3349 0.8673  6.8952  3.2247 6.1998  2.8849 0.6954217      4.326806  
1 1 1 4  7  49 o 9.5744  2.3872 1.1304  0.6038  2.1465  0.9554  0.4547  0.7791  11.946  3.6567 7.2025  3.0699 4.743647       4.774436  
1 1 1 4  8  0  o 327.724 2.5866 1074.54 16.952  1074.54 16.952  1074.54 16.952  327.724 2.5866 327.724 2.5866 0.000000       0.000000  
1 1 1 4  8  1  o 361.783 2.0158 1309.59 14.583  1299.72 20.399  1319.90 20.857  360.392 2.8300 363.174 2.8714 -2.782593      4.031667  
1 1 1 4  8  2  o 34.753  0.3781 12.074  0.2627  11.888  0.3666  12.270  0.3766  34.478  0.5317 35.028  0.5376 -0.5497246     0.7561200 
1 1 1 4  8  3  o 177.285 1.0448 314.856 3.5964  316.437 4.5732  312.295 5.8220  177.873 1.2855 176.697 1.6475 1.176620       2.089660  
1 1 1 4  8  4  o 80.600  0.5655 65.125  0.9076  66.864  1.2374  63.099  1.3353  81.768  0.7566 79.432  0.8405 2.336082       1.130920  
1 1 1 4  8  5  f 294.733 1.6890 873.612 9.7789  894.184 12.769  844.433 15.207  298.966 2.1355 290.500 2.6175 8.466766       3.378100  
1 1 1 4  8  6  o 101.653 0.6485 103.422 1.2748  103.659 1.6101  103.024 2.0872  101.810 0.7907 101.496 1.0282 0.3139267      1.297087  
1 1 1 4  8  7  o 322.954 1.9498 1043.47 12.457  1042.53 16.445  1044.75 19.080  322.796 2.5473 323.111 2.9526 -0.3148193     3.899554  
1 1 1 4  8  8  o 35.303  0.6457 10.595  0.4080  17.040  0.8395  8.6021  0.4669  41.278  1.0169 29.329  0.7959 11.94889       1.291362  
1 1 1 4  8  9  f 450.795 2.5065 2033.60 22.598  2028.35 31.831  2038.93 32.088  450.210 3.5351 451.380 3.5544 -1.170624      5.013060  
1 1 1 4  8  10 f 202.326 1.2386 410.213 4.9930  419.623 6.8178  399.328 7.3325  204.834 1.6642 199.817 1.8348 5.017395       2.477142  
1 1 1 4  8  11 o 298.438 1.6744 890.832 9.9940  889.647 14.100  892.028 14.168  298.239 2.3639 298.637 2.3721 -0.3986511     3.348811  
1 1 1 4  8  12 o 191.785 1.4153 367.419 5.3132  365.701 6.8364  370.040 8.4436  191.222 1.7876 192.348 2.1949 -1.125565      2.830700  
1 1 1 4  8  13 o 403.163 3.1744 1625.96 25.584  1605.81 35.546  1647.62 36.851  400.576 4.4369 405.749 4.5411 -5.173035      6.348844  
1 1 1 4  8  14 o 364.758 2.6264 1331.94 18.800  1327.39 29.569  1335.03 24.357  364.215 4.0593 365.301 3.3338 -1.086609      5.252815  
1 1 1 4  8  15 o 325.671 1.9680 1062.98 12.766  1036.87 18.795  1085.34 17.394  321.947 2.9190 329.396 2.6403 -7.448730      3.935928  
1 1 1 4  8  16 o 228.351 1.5098 521.473 6.8939  517.268 9.6442  525.866 9.8582  227.410 2.1204 229.292 2.1497 -1.881424      3.019517  
1 1 1 4  8  17 o 282.345 1.5969 797.380 9.0169  794.231 12.687  800.594 12.818  281.782 2.2512 282.908 2.2654 -1.126007      3.193708  
1 1 1 4  8  18 f 109.165 0.7774 119.078 1.6804  119.894 2.5682  118.467 2.2221  109.492 1.1728 108.839 1.0208 0.6523056      1.554848  
1 1 1 4  8  19 f 184.498 1.1220 339.408 3.9868  344.307 6.6201  336.620 4.9939  185.535 1.7841 183.461 1.3610 2.074539       2.243942  
1 1 1 4  8  20 o 407.820 2.8280 1650.57 21.334  1704.57 38.617  1626.85 25.595  412.473 4.6812 403.166 3.1742 9.307190       5.655922  
1 1 1 4  8  21 o 44.930  0.7875 20.187  0.7074  20.093  0.9891  20.286  1.0122  44.823  1.1034 45.036  1.1238 -0.2139664     1.574924  
1 1 1 4  8  22 o 80.182  0.6698 64.582  1.0499  62.921  1.6603  65.690  1.3552  79.317  1.0466 81.046  0.8361 -1.728439      1.339567  
1 1 1 4  8  23 f 124.468 0.8391 153.263 1.9918  160.506 3.4068  149.501 2.4551  126.674 1.3447 122.261 1.0040 4.412476       1.678192  
1 1 1 4  8  24 o 144.882 0.9324 209.332 2.6069  212.404 4.3093  207.559 3.2738  145.712 1.4787 144.052 1.1363 1.659760       1.864898  
1 1 1 4  8  25 o 63.381  0.6643 40.125  0.8170  40.403  1.3297  39.957  1.0356  63.555  1.0461 63.206  0.8192 0.3487206      1.328662  
1 1 1 4  8  26 o 96.463  0.7316 93.074  1.3704  93.117  2.2221  93.048  1.7409  96.477  1.1516 96.449  0.9025 0.2788544E-01  1.463111  
1 1 1 4  8  27 o 45.440  0.7195 20.588  0.6354  20.942  1.0325  20.372  0.8061  45.752  1.1284 45.129  0.8931 0.6228333      1.439047  
1 1 1 4  8  28 o 47.901  0.7137 22.913  0.6644  23.138  1.0776  22.774  0.8438  48.088  1.1205 47.713  0.8843 0.3749962      1.427374  
1 1 1 4  8  29 o 39.587  0.7808 15.775  0.5985  15.304  0.9700  16.065  0.7605  39.104  1.2403 40.071  0.9490 -0.9669228     1.561668  
1 1 1 4  8  30 o 126.368 0.8697 159.065 2.1169  162.707 3.5213  157.004 2.6489  127.480 1.3811 125.257 1.0574 2.222778       1.739433  
1 1 1 4  8  31 o 18.586  1.4009 3.4929  0.5042  3.3413  0.8134  3.5876  0.6426  18.249  2.2287 18.923  1.6980 -0.6738243     2.801790  
1 1 1 4  8  32 o 27.715  1.5735 7.6163  0.7243  7.8828  1.5510  7.5420  0.8191  27.991  2.7704 27.438  1.4927 0.5530071      3.146940  
1 1 1 4  8  33 o 32.798  1.5840 10.799  0.9761  10.805  1.7022  10.796  1.1914  32.783  2.5962 32.814  1.8154 -0.3113937E-01 3.167940  
1 1 1 4  8  34 o 34.079  0.9628 11.582  0.6393  11.860  1.0333  11.410  0.8138  34.403  1.5017 33.756  1.2054 0.6470490      1.925686  
1 1 1 4  8  35 o 41.936  0.8829 17.628  0.7172  17.578  1.1695  17.659  0.9080  41.878  1.3963 41.993  1.0811 -0.1154594     1.765882  
1 1 1 4  8  36 o 68.328  0.7807 47.109  1.0322  45.389  1.6722  48.167  1.3119  67.298  1.2424 69.359  0.9457 -2.060959      1.561385  
1 1 1 4  8  37 o 39.231  1.0963 15.189  0.8159  16.279  1.4181  14.650  0.9975  40.242  1.7620 38.220  1.3050 2.022381       2.192640  
1 1 1 4  8  38 o 20.521  1.7208 4.0971  0.6439  4.6678  1.2206  3.8771  0.7579  21.428  2.8482 19.615  1.9318 1.812243       3.441593  
1 1 1 4  8  39 o 47.411  0.8942 22.587  0.8398  22.506  1.2781  22.649  1.1139  47.321  1.3505 47.500  1.1726 -0.1792145     1.788488  
1 1 1 4  8  40 o 25.384  1.2802 6.3847  0.6429  7.5991  1.0000  5.5290  0.8394  27.395  1.8251 23.373  1.7957 4.022753       2.560431  
1 1 1 4  8  41 o 28.813  1.1587 8.5666  0.6481  7.6544  1.0160  9.1924  0.8416  27.446  1.8510 30.181  1.3942 -2.735355      2.317340  
1 1 1 4  8  42 o 23.693  1.3049 5.7435  0.6026  5.7990  0.9682  5.7083  0.7698  23.722  2.0408 23.664  1.6266 0.5815315E-01  2.609721  
1 1 1 4  8  43 o 25.503  1.2198 6.7973  0.6007  6.1479  0.9571  7.2193  0.7715  24.384  1.9626 26.623  1.4489 -2.239323      2.439512  
1 1 1 4  8  44 o 6.8854  2.1173 0.0247  0.5349  -0.0596 0.8536  0.0792  0.6864  7.0725  3.1146 6.6983  2.8690 0.3742318      4.234643  
1 1 1 4  8  45 o 10.109  2.2838 1.2362  0.5486  0.7145  0.8796  1.5684  0.7019  8.6990  3.4332 11.519  3.0125 -2.820492      4.567516  
1 1 1 4  8  46 o 7.8170  2.2101 0.2951  0.5448  1.1565  0.8832  -0.2341 0.6923  9.7740  3.5236 5.8600  2.6689 3.914004       4.420219  
1 1 1 4  8  47 o 8.9774  2.4904 0.7340  0.8141  -1.9062 1.5948  1.6644  0.9468  6.8495  3.3693 11.105  3.6683 -4.255668      4.980776  
1 1 1 4  8  48 o 7.3434  2.2444 0.2438  0.6361  -0.3719 0.9263  0.7932  0.8750  6.3076  2.9524 8.3792  3.3811 -2.071607      4.488715  
1 1 1 4  8  49 o 9.1258  2.2711 0.7440  0.5732  2.3370  0.9731  -0.1023 0.7093  12.401  3.6694 5.8509  2.6770 6.549661       4.542126  
1 1 1 4  9  0  o 41.715  0.6981 17.416  0.5821  17.416  0.5821  17.416  0.5821  41.715  0.6981 41.715  0.6981 0.000000       0.000000  
1 1 1 4  9  1  o 279.243 1.5660 779.408 8.7369  765.509 12.040  794.868 12.698  276.618 2.1763 281.868 2.2525 -5.250244      3.132065  
1 1 1 4  9  2  o 188.496 1.0759 355.331 4.0552  352.755 5.6759  358.017 5.7958  187.798 1.5112 189.193 1.5317 -1.394943      2.151705  
1 1 1 4  9  3  o 469.639 2.6122 2208.32 24.536  2206.44 34.662  2210.21 34.736  469.439 3.6919 469.840 3.6966 -0.4003906     5.224430  
1 1 1 4  9  4  o 139.242 0.8444 194.409 2.2848  196.062 2.9122  191.763 3.6850  140.015 1.0400 138.468 1.3306 1.547699       1.688812  
1 1 1 4  9  5  o 153.345 0.9223 235.160 2.7341  235.106 3.4497  235.253 4.4838  153.324 1.1250 153.366 1.4618 -0.4237366E-01 1.844551  
1 1 1 4  9  6  o 184.430 1.0936 340.145 3.8992  339.965 4.9193  340.448 6.3950  184.369 1.3341 184.492 1.7331 -0.1225739     2.187149  
1 1 1 4  9  7  o 143.403 1.0463 206.107 2.8239  206.961 3.4558  204.389 4.8989  143.855 1.2012 142.951 1.7135 0.9036865      2.092574  
1 1 1 4  9  8  o 190.595 1.1316 362.585 4.1555  360.617 5.2116  366.020 6.8855  189.890 1.3723 191.300 1.7997 -1.410416      2.263175  
1 1 1 4  9  9  o 292.645 1.6906 858.904 9.6416  866.936 12.350  846.370 15.428  294.410 2.0975 290.880 2.6520 3.529510       3.381173  
1 1 1 4  9  10 f 213.551 1.2168 456.053 5.1964  453.498 7.2931  458.688 7.4058  212.943 1.7124 214.158 1.7290 -1.214767      2.433524  
1 1 1 4  9  11 o 141.241 0.9066 199.473 2.5370  199.281 3.3643  199.726 3.8629  141.163 1.1916 141.320 1.3667 -0.1566162     1.813285  
1 1 1 4  9  12 f 452.591 3.5585 2049.75 32.199  2071.98 46.253  2028.84 44.852  454.967 5.0831 450.215 4.9812 4.752106       7.116918  
1 1 1 4  9  13 o 124.417 1.4975 0.0000  0.0000  ?       ?       154.810 3.7263  ?       ?      124.417 1.4975 ?              ?         
1 1 1 4  9  14 o 367.643 2.2188 1353.61 16.190  1340.25 24.387  1364.14 21.650  366.009 3.3314 369.277 2.9315 -3.267700      4.437545  
1 1 1 4  9  15 o 243.812 1.6037 594.585 7.8202  593.748 11.042  595.427 11.077  243.640 2.2661 243.984 2.2700 -0.3440704     3.207479  
1 1 1 4  9  16 o 60.519  0.6783 36.622  0.8210  36.000  1.1539  37.260  1.1683  59.998  0.9616 61.040  0.9570 -1.041412      1.356665  
1 1 1 4  9  17 o 457.252 2.5501 2092.04 23.316  2108.76 33.344  2076.03 32.616  459.037 3.6320 455.466 3.5805 3.571350       5.100107  
1 1 1 4  9  18 o 352.510 1.9800 1243.20 13.959  1238.44 19.630  1248.07 19.853  351.827 2.7897 353.192 2.8106 -1.364502      3.959991  
1 1 1 4  9  19 f 309.324 1.7485 956.621 10.809  941.558 14.955  973.098 15.641  306.778 2.4374 311.870 2.5076 -5.091797      3.497038  
1 1 1 4  9  20 o 148.018 1.1078 220.577 3.1436  214.075 5.2166  224.284 3.9392  146.289 1.7830 149.748 1.3153 -3.458649      2.215620  
1 1 1 4  9  21 o 132.075 0.8700 172.863 2.1968  179.868 3.7316  169.148 2.7176  134.101 1.3914 130.049 1.0448 4.051437       1.739987  
1 1 1 4  9  22 o 24.170  1.0509 5.9582  0.4903  5.3698  0.7834  6.3370  0.6286  23.168  1.6908 25.171  1.2487 -2.002443      2.101866  
1 1 1 4  9  23 o 86.139  0.6899 73.885  1.1469  75.444  1.8979  72.988  1.4395  86.850  1.0926 85.428  0.8425 1.422462       1.379746  
1 1 1 4  9  24 o 100.340 0.7381 100.727 1.4387  100.606 2.3302  100.802 1.8289  100.289 1.1618 100.391 0.9109 -0.1028748     1.476275  
1 1 1 4  9  25 o 88.297  0.6981 78.440  1.2072  75.658  1.8936  80.345  1.5670  86.968  1.0887 89.626  0.8742 -2.658340      1.396222  
1 1 1 4  9  26 o 60.483  0.6747 35.931  0.7835  38.910  1.3297  34.347  0.9697  62.366  1.0660 58.600  0.8274 3.765888       1.349463  
1 1 1 4  9  27 o 42.123  0.7430 17.739  0.6075  17.802  0.9868  17.701  0.7710  42.181  1.1697 42.066  0.9164 0.1151733      1.485932  
1 1 1 4  9  28 o 47.781  0.7154 22.932  0.6636  22.465  1.0711  23.222  0.8453  47.382  1.1303 48.180  0.8773 -0.7984543     1.430768  
1 1 1 4  9  29 o 58.282  0.6916 33.866  0.7818  34.479  1.2772  33.499  0.9888  58.698  1.0879 57.866  0.8544 0.8328476      1.383291  
1 1 1 4  9  30 o 14.996  1.7560 2.3034  0.4966  2.2576  0.8078  2.3312  0.6297  14.744  2.8409 15.248  2.0649 -0.5040855     3.512030  
1 1 1 4  9  31 o 48.809  0.7439 23.891  0.7092  23.617  1.1288  24.069  0.9115  48.573  1.1620 49.044  0.9293 -0.4708633     1.487858  
1 1 1 4  9  32 o 53.611  1.2626 29.084  1.3140  27.632  2.1030  30.014  1.6829  52.486  2.0034 54.735  1.5373 -2.249538      2.525238  
1 1 1 4  9  33 o 51.695  0.9591 26.805  0.9722  26.960  1.2589  26.576  1.5304  51.889  1.2131 51.501  1.4858 0.3880119      1.918149  
1 1 1 4  9  34 o 16.369  1.9375 3.0449  0.5636  1.8793  0.9135  3.7613  0.7162  13.376  3.4051 19.361  1.8495 -5.985704      3.874931  
1 1 1 4  9  35 o 103.663 0.9353 107.158 1.7506  108.865 3.2914  106.484 2.0672  104.193 1.5795 103.133 1.0022 1.059967       1.870592  
1 1 1 4  9  36 f 60.006  0.8942 36.535  0.9827  34.989  1.7764  37.217  1.1797  59.050  1.5042 60.962  0.9676 -1.912807      1.788496  
1 1 1 4  9  37 o 21.017  1.9158 4.9025  0.7012  3.5756  1.1946  5.5999  0.8661  18.444  3.3633 23.591  1.8356 -5.147530      3.831590  
1 1 1 4  9  38 o 69.502  0.8134 48.494  1.1225  47.985  1.6873  48.898  1.5035  69.163  1.2198 69.842  1.0764 -0.6789017     1.626791  
1 1 1 4  9  39 o 30.284  1.0915 9.0704  0.6455  9.9971  1.0517  8.5101  0.8177  31.483  1.6702 29.084  1.4058 2.399559       2.183057  
1 1 1 4  9  40 o 35.197  0.9820 12.351  0.6734  13.069  1.0960  11.916  0.8534  35.981  1.5230 34.412  1.2400 1.569172       1.963966  
1 1 1 4  9  41 o 15.833  1.9449 2.5695  0.5959  3.1278  0.9410  2.1958  0.7699  17.356  2.7109 14.311  2.7895 3.044987       3.889733  
1 1 1 4  9  42 o 9.2209  2.3383 0.7838  0.5399  1.0873  0.8654  0.5903  0.6908  10.196  3.5058 8.2461  3.0951 1.949597       4.676555  
1 1 1 4  9  43 o 13.177  2.0270 2.1272  0.5582  0.7570  0.8686  3.0915  0.7287  9.1249  3.4588 17.230  2.1146 -8.105024      4.053953  
1 1 1 4  9  44 o 10.356  2.2917 1.2529  0.5452  0.8103  0.8795  1.5292  0.6948  9.1567  3.4776 11.556  2.9858 -2.399379      4.583498  
1 1 1 4  9  45 o 21.099  1.5022 4.9575  0.5980  4.0126  0.9577  5.5613  0.7655  19.110  2.5057 23.088  1.6578 -3.978849      3.004488  
1 1 1 4  9  46 o 6.6112  2.1130 -0.1092 0.5872  -0.8924 1.1054  0.1986  0.6931  6.4599  3.0841 6.7626  2.8893 -0.3026628     4.226084  
1 1 1 4  9  47 o 8.3943  2.7106 0.2420  0.9632  0.7363  1.6416  -0.0176 1.1895  9.2360  4.1732 7.5525  3.4602 1.683428       5.421128  
1 1 1 4  9  48 o 23.626  1.4228 6.1433  0.6636  6.7862  1.0416  5.7040  0.8610  24.510  2.1248 22.742  1.8929 1.768131       2.845641  
1 1 1 4  9  49 o 8.9777  2.3888 1.0740  0.5655  1.6883  0.9571  0.7445  0.7009  10.243  3.6705 7.7124  3.0582 2.530671       4.777520  
1 1 1 4  10 0  o 48.212  0.6209 23.255  0.5985  23.255  0.5985  23.255  0.5985  48.212  0.6209 48.212  0.6209 0.000000       0.000000  
1 1 1 4  10 1  o 408.072 2.2734 1665.92 18.545  1645.42 25.767  1687.96 26.714  405.472 3.1773 410.672 3.2524 -5.200104      4.546845  
1 1 1 4  10 2  o 329.093 1.8403 1083.55 12.112  1088.12 17.230  1079.08 17.029  329.779 2.6123 328.407 2.5927 1.371796       3.680543  
1 1 1 4  10 3  o 229.042 1.2977 524.710 5.9442  527.212 8.4547  522.265 8.3588  229.582 1.8413 228.502 1.8290 1.079346       2.595360  
1 1 1 4  10 4  o 357.022 2.1523 1276.45 15.236  1283.03 20.288  1267.94 23.074  358.093 2.8328 355.951 3.2411 2.141693       4.304631  
1 1 1 4  10 5  o 278.556 1.5663 776.141 8.7258  779.447 12.414  772.911 12.268  279.142 2.2235 277.970 2.2067 1.172150       3.132681  
1 1 1 4  10 6  o 227.140 1.3313 516.103 5.8538  516.330 7.4013  515.724 9.5661  227.212 1.6287 227.068 2.1064 0.1443634      2.662681  
1 1 1 4  10 7  o 172.802 1.2139 294.480 3.6586  290.248 4.2249  307.166 7.3153  170.361 1.2400 175.244 2.0872 -4.883286      2.427718  
1 1 1 4  10 8  f 410.454 2.3565 1688.78 18.817  1699.90 24.015  1671.09 30.284  412.229 2.9128 408.680 3.7051 3.549652       4.713006  
1 1 1 4  10 9  o 177.601 1.0546 317.086 3.6740  324.255 4.7822  306.760 5.7396  180.065 1.3279 175.137 1.6386 4.928040       2.109107  
1 1 1 4  10 10 o 468.026 3.3533 2195.72 30.874  2211.71 40.265  2172.90 48.095  470.133 4.2823 465.919 5.1614 4.213379       6.706528  
1 1 1 4  10 11 o 194.215 1.8072 376.267 6.0782  375.252 7.0133  379.331 12.184  193.702 1.8103 194.728 3.1283 -1.025848      3.614392  
1 1 1 4  10 12 o 137.798 1.1587 189.764 3.1915  193.731 4.6090  186.111 4.4235  139.180 1.6558 136.415 1.6213 2.764526       2.317393  
1 1 1 4  10 13 o 62.368  0.5389 38.885  0.6721  38.183  0.9395  39.622  0.9619  61.791  0.7602 62.945  0.7641 -1.153648      1.077828  
1 1 1 4  10 14 o 191.019 1.2837 364.703 4.9006  359.295 6.7789  370.623 7.0927  189.537 1.7883 192.501 1.8423 -2.963791      2.567461  
1 1 1 4  10 15 o 195.799 1.3141 383.260 5.1434  378.107 7.1412  388.815 7.4144  194.433 1.8364 197.166 1.8802 -2.733078      2.628251  
1 1 1 4  10 16 o 464.121 2.5875 2155.71 24.018  2160.02 34.064  2151.44 33.869  464.582 3.6660 463.660 3.6524 0.9220886      5.174899  
1 1 1 4  10 17 o 187.715 1.1015 352.383 4.1349  349.902 5.7967  354.952 5.8998  187.043 1.5496 188.387 1.5659 -1.344604      2.202976  
1 1 1 4  10 18 o 352.935 1.9841 1244.91 13.987  1272.98 20.393  1219.97 19.221  356.683 2.8587 349.186 2.7522 7.497711       3.968245  
1 1 1 4  10 19 o 136.320 0.9321 185.933 2.5122  185.381 3.8533  186.342 3.3131  136.142 1.4152 136.498 1.2136 -0.3558350     1.864298  
1 1 1 4  10 20 o 239.410 1.5969 573.147 7.6407  582.080 11.053  564.972 10.574  241.194 2.2913 237.627 2.2249 3.566925       3.193808  
1 1 1 4  10 21 o 114.676 0.7856 131.691 1.7536  130.804 2.8206  132.251 2.2388  114.359 1.2332 114.994 0.9735 -0.6345673     1.571137  
1 1 1 4  10 22 o 104.093 0.7435 108.402 1.5034  108.243 2.4350  108.500 1.9112  104.029 1.1703 104.157 0.9175 -0.1272736     1.487099  
1 1 1 4  10 23 o 199.488 1.2033 399.241 4.6816  393.260 7.4740  403.103 6.0057  198.243 1.8851 200.733 1.4959 -2.489838      2.406517  
1 1 1 4  10 24 o 75.413  0.6684 56.397  0.9721  58.691  1.6188  55.103  1.2158  76.600  1.0567 74.225  0.8190 2.374191       1.336896  
1 1 1 4  10 25 o 105.251 0.7569 110.785 1.5488  110.956 2.5043  110.679 1.9710  105.313 1.1890 105.190 0.9369 0.1229324      1.513745  
1 1 1 4  10 26 o 114.635 0.8023 131.741 1.7918  130.268 2.8717  132.680 2.2930  114.103 1.2584 115.167 0.9955 -1.063492      1.604532  
1 1 1 4  10 27 o 92.677  0.7277 85.554  1.3016  87.355  2.1541  84.519  1.6335  93.436  1.1527 91.918  0.8886 1.518509       1.455426  
1 1 1 4  10 28 o 16.656  1.5888 3.0234  0.4755  2.1451  0.7596  3.5893  0.6097  14.380  2.7394 18.932  1.6102 -4.551206      3.177593  
1 1 1 4  10 29 o 50.200  0.7210 25.259  0.7046  25.030  1.1325  25.404  0.9000  50.010  1.1322 50.389  0.8930 -0.3790474     1.442035  
1 1 1 4  10 30 o 118.617 0.8386 140.313 1.9214  142.798 3.1705  138.870 2.4154  119.431 1.3273 117.803 1.0252 1.627464       1.677149  
1 1 1 4  10 31 o 58.653  0.8763 34.068  0.9601  35.489  1.7102  33.413  1.1602  59.524  1.4365 57.781  1.0040 1.743073       1.752579  
1 1 1 4  10 32 o 51.549  2.0565 0.0000  0.0000  ?       ?       26.659  2.1202  ?       ?      51.549  2.0565 ?              ?         
1 1 1 4  10 33 o 49.925  0.9075 24.990  0.8324  24.896  1.5120  25.030  0.9971  49.843  1.5167 50.007  0.9969 -0.1640663     1.815031  
1 1 1 4  10 34 o 43.003  0.9795 18.346  0.7699  18.996  1.4243  18.078  0.9151  43.517  1.6365 42.490  1.0769 1.026730       1.959009  
1 1 1 4  10 35 o 8.0033  2.3044 0.1620  0.6100  -0.4297 0.9260  0.6156  0.8107  7.0366  3.1591 8.9701  3.3556 -1.933481      4.608707  
1 1 1 4  10 36 o 33.288  1.2321 11.412  0.7685  10.308  1.3098  11.991  0.9491  31.999  2.0465 34.577  1.3724 -2.577726      2.464120  
1 1 1 4  10 37 o 37.320  1.1352 13.619  0.7994  15.137  1.4155  12.908  0.9686  38.778  1.8252 35.862  1.3504 2.915581       2.270431  
1 1 1 4  10 38 o 37.103  0.9528 13.668  0.6883  14.500  1.1231  13.168  0.8710  37.981  1.4785 36.225  1.2022 1.755463       1.905577  
1 1 1 4  10 39 o 24.518  1.2618 5.8288  0.6039  7.2663  0.9960  4.9930  0.7594  26.800  1.8582 22.236  1.7076 4.564390       2.523662  
1 1 1 4  10 40 o 6.6812  2.0673 -0.5470 0.5466  0.4512  0.8840  -1.1646 0.6954  8.5970  3.4263 4.7653  2.3139 3.831693       4.134501  
1 1 1 4  10 41 o 7.1041  2.1430 0.0403  0.5457  -0.4014 0.8793  0.3169  0.6959  6.7096  3.0417 7.4986  3.0197 -0.7890224     4.286088  
1 1 1 4  10 42 o 11.142  2.2546 1.2174  0.5482  2.1661  0.8905  0.6384  0.6957  13.880  3.2598 8.4035  3.1155 5.476403       4.509134  
1 1 1 4  10 43 o 7.8675  2.2335 0.2977  0.5340  0.8159  0.8688  -0.0169 0.6770  9.2743  3.4730 6.4607  2.8095 2.813598       4.467092  
1 1 1 4  10 44 o 12.637  2.2229 1.7662  0.5535  2.4869  0.9050  1.3356  0.6995  14.571  3.1931 10.703  3.0935 3.867521       4.445824  
1 1 1 4  10 45 o 10.584  2.4007 1.3390  0.5647  1.4203  0.9185  1.2896  0.7159  10.769  3.6132 10.398  3.1620 0.3706560      4.801345  
1 1 1 4  10 46 o 8.8904  2.4680 0.7930  0.5962  1.0810  1.0998  0.6731  0.7095  9.6820  3.8334 8.0988  3.1095 1.583220       4.935947  
1 1 1 4  10 47 o 11.552  2.9843 2.1724  0.9671  2.6868  1.2165  1.2889  1.5943  13.248  4.1408 9.8554  4.2987 3.393018       5.968671  
1 1 1 4  10 48 o 7.0027  2.1218 0.3199  0.5632  -0.3302 0.9191  0.7108  0.7127  6.2102  2.9129 7.7952  3.0859 -1.584975      4.243577  
1 1 1 4  11 0  f 285.062 2.2663 812.883 12.919  812.883 12.919  812.883 12.919  285.062 2.2663 285.062 2.2663 0.000000       0.000000  
1 1 1 4  11 1  o 604.241 3.3549 3655.22 40.534  3623.52 56.617  3688.55 58.058  601.560 4.7058 606.921 4.7830 -5.361084      6.709848  
1 1 1 4  11 2  o 303.092 1.7006 918.541 10.303  906.878 14.309  931.099 14.848  301.096 2.3762 305.087 2.4334 -3.991852      3.401136  
1 1 1 4  11 3  o 43.671  0.4865 18.888  0.4194  17.997  0.5453  20.177  0.6562  42.423  0.6427 44.918  0.7304 -2.495842      0.9729279 
1 1 1 4  11 4  o 165.687 0.9660 274.351 3.1987  269.729 4.4254  279.408 4.6289  164.227 1.3474 167.147 1.3847 -2.920166      1.932006  
1 1 1 4  11 5  o 97.895  0.6334 95.813  1.2399  96.941  1.7769  94.742  1.7311  98.457  0.9024 97.334  0.8893 1.122734       1.266899  
1 1 1 4  11 6  o 264.920 1.4956 701.680 7.9208  693.409 11.014  710.541 11.399  263.304 2.0915 266.536 2.1384 -3.231720      2.991185  
1 1 1 4  11 7  o 340.147 1.9633 1158.65 12.970  1162.91 16.494  1151.74 20.993  340.978 2.4186 339.315 3.0934 1.663696       3.926681  
1 1 1 4  11 8  o 282.100 1.9299 799.800 10.381  808.753 12.906  783.385 17.475  284.360 2.2693 279.841 3.1223 4.518311       3.859803  
1 1 1 4  11 9  o 518.528 4.6106 2726.95 42.806  2770.73 50.564  2616.22 80.418  526.152 4.8051 510.903 7.8702 15.24884       9.221107  
1 1 1 4  11 10 o 350.503 3.2012 1226.08 19.351  1222.77 22.284  1236.25 39.024  349.612 3.1869 351.394 5.5528 -1.781860      6.402310  
1 1 1 4  11 11 o 237.948 1.9129 566.276 9.1034  566.276 9.1034  ?       ?       237.948 1.9129 ?       ?      ?              ?         
1 1 1 4  11 12 o 55.578  0.5912 30.887  0.6521  30.870  0.8699  30.909  0.9851  55.561  0.7829 55.595  0.8860 -0.3447342E-01 1.182302  
1 1 1 4  11 13 o 198.856 1.1900 395.277 4.5768  394.658 5.7766  396.320 7.5011  198.650 1.4540 199.061 1.8841 -0.4112854     2.379904  
1 1 1 4  11 14 o 319.414 2.0760 1020.60 13.261  1014.00 18.586  1027.44 18.925  318.363 2.9190 320.464 2.9528 -2.101257      4.152061  
1 1 1 4  11 15 o 130.829 1.0283 169.148 2.4704  166.142 2.9440  176.301 4.5416  128.891 1.1420 132.768 1.7103 -3.876099      2.056579  
1 1 1 4  11 16 o 288.156 1.6316 830.597 9.4030  832.481 13.349  828.743 13.247  288.480 2.3137 287.832 2.3012 0.6479492      3.263230  
1 1 1 4  11 17 o 396.104 2.3901 1572.06 18.801  1586.06 25.199  1554.48 28.238  398.115 3.1648 394.093 3.5826 4.021698       4.780279  
1 1 1 4  11 18 o 223.525 1.2925 499.578 5.7755  505.880 8.3205  493.718 8.0231  224.884 1.8499 222.166 1.8057 2.718231       2.585090  
1 1 1 4  11 19 o 41.799  0.8688 17.478  0.7258  17.369  1.0451  17.580  1.0087  41.672  1.2539 41.925  1.2030 -0.2529716     1.737700  
1 1 1 4  11 20 o 337.983 2.2055 1143.51 14.907  1149.04 21.240  1138.14 20.928  338.786 3.1347 337.179 3.1034 1.606842       4.411023  
1 1 1 4  11 21 o 88.944  0.6855 79.003  1.2171  80.919  1.7858  77.342  1.6632  89.949  0.9927 87.939  0.9456 2.010139       1.370991  
1 1 1 4  11 22 o 43.107  0.7146 18.704  0.6009  18.032  0.9533  19.147  0.7742  42.460  1.1226 43.754  0.8847 -1.294270      1.429248  
1 1 1 4  11 23 o 99.014  0.7336 97.510  1.4026  100.155 2.3216  95.990  1.7601  100.063 1.1601 97.966  0.8983 2.097153       1.467217  
1 1 1 4  11 24 o 74.452  0.6645 55.380  0.9633  55.727  1.5536  55.164  1.2277  74.639  1.0407 74.265  0.8266 0.3741379      1.329057  
1 1 1 4  11 25 o 51.537  0.6760 26.511  0.6790  26.825  1.0935  26.314  0.8662  51.783  1.0558 51.291  0.8444 0.4925270      1.351925  
1 1 1 4  11 26 o 106.742 0.7714 114.150 1.6037  113.292 2.5749  114.695 2.0499  106.409 1.2099 107.076 0.9572 -0.6678772     1.542762  
1 1 1 4  11 27 o 38.129  0.7748 14.686  0.5771  13.864  0.9063  15.246  0.7485  37.220  1.2175 39.037  0.9587 -1.816204      1.549654  
1 1 1 4  11 28 o 56.410  0.6865 31.732  0.7530  32.294  1.2218  31.387  0.9563  56.809  1.0753 56.012  0.8537 0.7964668      1.372976  
1 1 1 4  11 29 o 67.309  0.6936 45.526  0.9111  44.431  1.4487  46.243  1.1719  66.632  1.0871 67.986  0.8618 -1.354210      1.387291  
1 1 1 4  11 30 o 64.714  0.8106 42.429  0.9593  40.648  1.7390  43.208  1.1502  63.713  1.3647 65.715  0.8751 -2.002182      1.621221  
1 1 1 4  11 31 o 50.409  1.4396 0.0000  0.0000  ?       ?       25.452  1.4514  ?       ?      50.409  1.4396 ?              ?         
1 1 1 4  11 32 o 85.699  1.2024 75.523  1.8344  69.416  3.4378  77.953  2.1690  83.164  2.0669 88.234  1.2291 -5.070274      2.404730  
1 1 1 4  11 33 o 95.851  0.8224 91.861  1.5604  92.878  2.3890  91.105  2.0607  96.305  1.2404 95.397  1.0801 0.9075165      1.644703  
1 1 1 4  11 34 o 8.2407  2.3162 0.2970  0.5968  -0.2465 0.9171  0.6961  0.7860  7.3347  3.2292 9.1468  3.3213 -1.812044      4.632392  
1 1 1 4  11 35 o 21.697  1.4303 4.5998  0.6089  5.4426  0.9849  4.0785  0.7746  23.253  2.1177 20.141  1.9231 3.112467       2.860599  
1 1 1 4  11 36 o 59.913  0.9096 36.003  0.9949  35.985  1.8282  36.011  1.1859  59.867  1.5269 59.959  0.9890 -0.9160995E-01 1.819195  
1 1 1 4  11 37 o 10.554  2.5947 0.8295  0.6591  1.6852  1.1435  0.4039  0.8065  12.798  4.0175 8.3091  3.2849 4.488800       5.189491  
1 1 1 4  11 38 o 38.666  0.9336 14.680  0.7018  16.452  1.1613  13.661  0.8808  40.445  1.4356 36.887  1.1940 3.558525       1.867245  
1 1 1 4  11 39 o 20.488  1.4710 4.1873  0.5865  4.5992  0.9641  3.9452  0.7390  21.242  2.2693 19.733  1.8724 1.508421       2.942078  
1 1 1 4  11 40 o 24.974  1.2475 6.3595  0.6067  6.1830  0.9681  6.4737  0.7786  24.645  1.9640 25.304  1.5386 -0.6593189     2.494939  
1 1 1 4  11 41 o 34.342  1.0046 12.164  0.6674  11.102  1.0632  12.854  0.8574  33.015  1.6101 35.668  1.2019 -2.653046      2.009235  
1 1 1 4  11 42 f 14.038  2.0813 2.1228  0.5533  2.4909  0.9023  1.9010  0.7004  14.930  3.1229 13.147  2.7524 1.783209       4.162674  
1 1 1 4  11 43 o 11.169  2.2068 1.4885  0.5323  0.8863  0.8788  1.8375  0.6690  9.4588  3.5027 12.879  2.6854 -3.420035      4.413583  
1 1 1 4  11 44 o 8.3454  2.2958 0.6059  0.5368  0.9100  0.8791  0.4252  0.6778  9.2529  3.4877 7.4380  2.9864 1.814946       4.591639  
1 1 1 4  11 45 o 11.057  1.9539 1.4934  0.5610  -0.0667 0.8829  2.5499  0.7266  6.9051  3.0928 15.209  2.3886 -8.304091      3.907781  
1 1 1 4  11 46 o 13.970  4.1347 0.0000  0.0000  ?       ?       2.7660  1.2353  ?       ?      13.970  4.1347 ?              ?         
1 1 1 4  11 47 f 6.2099  2.1119 -1.0495 0.7757  -0.2949 1.1152  -1.7569 1.0797  6.9794  3.2568 5.4405  2.6896 1.538966       4.223873  
1 1 1 4  11 48 o 10.717  2.4170 1.5790  0.5674  2.0655  0.9435  1.3034  0.7101  11.716  3.6436 9.7181  3.1768 1.998099       4.834082  
1 1 1 4  12 0  o 206.668 1.6755 427.227 6.9244  427.227 6.9244  427.227 6.9244  206.668 1.6755 206.668 1.6755 0.000000       0.000000  
1 1 1 4  12 1  f 194.936 1.1209 379.925 4.3686  375.917 6.0866  384.183 6.2739  193.876 1.5697 195.996 1.6005 -2.119781      2.241799  
1 1 1 4  12 2  o 348.994 1.9530 1217.59 13.623  1199.61 18.862  1237.20 19.695  346.303 2.7233 351.684 2.8002 -5.380676      3.906069  
1 1 1 4  12 3  o 154.118 0.9102 237.445 2.8046  234.351 3.9029  240.748 4.0328  153.081 1.2748 155.156 1.2996 -2.075043      1.820462  
1 1 1 4  12 4  o 195.843 1.1271 383.560 4.4145  385.419 6.2838  381.748 6.2031  196.312 1.6005 195.375 1.5875 0.9372101      2.254246  
1 1 1 4  12 5  o 367.473 2.2181 1350.86 16.139  1350.67 24.628  1351.01 21.365  367.441 3.3513 367.505 2.9068 -0.6362915E-01 4.436267  
1 1 1 4  12 6  o 175.382 1.2993 308.633 4.5173  315.719 6.0405  299.640 6.8044  177.676 1.6999 173.089 1.9656 4.586472       2.598659  
1 1 1 4  12 7  o 615.375 4.8325 3793.42 59.476  3790.14 84.052  3796.70 84.172  615.109 6.8323 615.641 6.8361 -0.5317993     9.665011  
1 1 1 4  12 8  o 221.679 2.0281 494.000 7.9110  496.710 9.2240  486.461 15.385  222.852 2.0695 220.507 3.4884 2.344604       4.056133  
1 1 1 4  12 9  o 427.375 3.3696 1827.31 28.801  1827.31 28.801  ?       ?       427.375 3.3696 ?       ?      ?              ?         
1 1 1 4  12 10 o 272.756 1.5898 745.304 8.4271  749.216 10.733  739.018 13.607  273.697 1.9608 271.815 2.5029 1.882324       3.179548  
1 1 1 4  12 11 o 506.574 2.9111 2569.45 28.583  2573.69 36.220  2562.44 46.536  507.175 3.5707 505.973 4.5987 1.202362       5.822172  
1 1 1 4  12 12 o 165.196 1.2406 272.918 4.0987  272.918 4.0987  ?       ?       165.196 1.2406 ?       ?      ?              ?         
1 1 1 4  12 13 o 354.772 2.1508 1259.11 15.102  1258.23 19.966  1260.28 23.087  354.641 2.8150 354.904 3.2525 -0.2624512     4.301521  
1 1 1 4  12 14 o 188.249 1.2747 354.437 4.7993  353.424 6.7657  355.463 6.8088  187.978 1.7996 188.520 1.8059 -0.5415039     2.549457  
1 1 1 4  12 15 o 295.808 1.7311 874.397 9.8933  871.692 12.462  879.007 16.270  295.204 2.1108 296.412 2.7444 -1.208252      3.462241  
1 1 1 4  12 16 o 274.597 1.6049 756.921 8.6110  766.868 11.093  741.841 13.659  276.886 2.0032 272.309 2.5080 4.576904       3.209787  
1 1 1 4  12 17 o 173.101 1.0677 300.136 3.5931  301.574 4.5784  297.830 5.7979  173.646 1.3183 172.557 1.6800 1.089340       2.135480  
1 1 1 4  12 18 o 166.798 1.0386 278.326 3.3601  278.470 4.2613  278.091 5.4632  166.859 1.2769 166.736 1.6383 0.1230621      2.077139  
1 1 1 4  12 19 o 123.181 1.0070 151.403 2.3331  150.697 2.8472  152.846 4.0707  122.750 1.1597 123.612 1.6466 -0.8626251     2.014000  
1 1 1 4  12 20 o 204.368 1.2974 417.150 5.2303  413.669 6.8397  422.052 8.1166  203.350 1.6817 205.385 1.9759 -2.035278      2.594726  
1 1 1 4  12 21 o 61.229  0.8062 37.482  0.9640  37.566  1.5400  37.428  1.2363  61.283  1.2564 61.174  1.0105 0.1096115      1.612334  
1 1 1 4  12 22 o 175.110 1.0817 306.292 3.6640  308.681 6.0113  304.880 4.6217  175.642 1.7112 174.577 1.3237 1.064163       2.163436  
1 1 1 4  12 23 o 119.357 0.8505 142.446 2.0115  143.023 3.0628  142.008 2.6674  119.567 1.2808 119.148 1.1194 0.4192886      1.700996  
1 1 1 4  12 24 o 46.965  0.6934 22.262  0.6369  21.069  0.9975  23.083  0.8277  45.892  1.0867 48.039  0.8614 -2.147038      1.386756  
1 1 1 4  12 25 o 157.252 1.0036 246.470 3.0397  251.113 5.0518  243.835 3.8057  158.393 1.5947 156.110 1.2189 2.282761       2.007183  
1 1 1 4  12 26 o 76.352  0.6865 57.755  1.0100  60.407  1.6869  56.274  1.2610  77.701  1.0855 75.003  0.8406 2.697357       1.372928  
1 1 1 4  12 27 o 45.630  0.7359 21.124  0.6504  19.602  1.0397  22.103  0.8337  44.257  1.1746 47.004  0.8868 -2.747093      1.471786  
1 1 1 4  12 28 o 144.082 1.0809 208.488 2.8354  206.473 5.2235  209.330 3.3761  143.543 1.8195 144.621 1.1672 -1.077713      2.161721  
1 1 1 4  12 29 o 45.542  0.8826 20.669  0.7544  21.029  1.3242  20.496  0.9179  45.827  1.4448 45.257  1.0141 0.5695763      1.765198  
1 1 1 4  12 30 o 18.178  1.8934 3.2658  0.6710  3.0810  0.8481  3.5751  1.0974  17.512  2.4214 18.845  2.9116 -1.332687      3.786889  
1 1 1 4  12 31 o 34.015  2.4524 11.623  1.6684  11.623  1.6684  ?       ?       34.015  2.4524 ?       ?      ?              ?         
1 1 1 4  12 32 o 60.586  0.8494 36.569  1.0262  40.705  1.5089  33.010  1.3997  63.758  1.1833 57.414  1.2190 6.344299       1.698820  
1 1 1 4  12 33 o 59.123  0.7887 34.950  0.9223  35.366  1.4173  34.645  1.2146  59.422  1.1926 58.825  1.0324 0.5972786      1.577397  
1 1 1 4  12 34 o 35.846  1.1202 13.045  0.7295  12.506  1.3373  13.274  0.8704  35.289  1.8948 36.402  1.1955 -1.113178      2.240452  
1 1 1 4  12 35 o 20.788  1.4988 4.3572  0.6040  4.3287  0.9815  4.3745  0.7662  20.715  2.3691 20.861  1.8365 -0.1456280     2.997586  
1 1 1 4  12 36 o 35.404  1.1957 12.456  0.7930  13.026  1.4056  12.189  0.9604  35.959  1.9544 34.850  1.3780 1.109814       2.391370  
1 1 1 4  12 37 o 53.134  0.9763 28.206  0.9762  28.774  1.7050  27.929  1.1907  53.493  1.5937 52.775  1.1281 0.7179680      1.952597  
1 1 1 4  12 38 o 8.2370  2.2596 0.1860  0.5538  1.0284  0.9106  -0.3084 0.6976  10.373  3.5935 6.1006  2.7404 4.272893       4.519149  
1 1 1 4  12 39 o 13.848  2.1696 2.0325  0.5718  2.2071  0.9316  1.9270  0.7243  14.265  3.3240 13.432  2.7894 0.8324614      4.339257  
1 1 1 4  12 40 o 23.995  1.2851 5.8372  0.5992  5.9550  0.9736  5.7653  0.7602  24.141  2.0165 23.849  1.5937 0.2917271      2.570275  
1 1 1 4  12 41 o 21.167  1.4221 4.6375  0.5853  4.5577  0.9391  4.6882  0.7485  20.937  2.2427 21.396  1.7491 -0.4583111     2.844114  
1 1 1 4  12 42 o 8.6510  2.1163 0.6304  0.5335  -0.4148 0.8464  1.3195  0.6872  6.4498  2.9411 10.852  3.0439 -4.402294      4.232677  
1 1 1 4  12 43 o 13.619  2.0992 2.1285  0.5436  2.0132  0.8795  2.1997  0.6914  13.108  3.3436 14.129  2.5391 -1.021045      4.198389  
1 1 1 4  12 44 o 8.0714  2.2669 0.5663  0.5388  0.5702  0.8585  0.5638  0.6921  8.2767  3.3452 7.8661  3.0601 0.4105482      4.533752  
1 1 1 4  12 45 o 6.7902  2.1167 0.0644  0.5495  0.0655  0.8782  0.0637  0.7045  7.0844  3.1346 6.4960  2.8452 0.5884147      4.233303  
1 1 1 4  12 46 o 13.743  3.1781 3.0585  1.1339  4.5075  1.5830  1.5315  1.6251  17.071  4.5520 10.416  4.4364 6.654641       6.356296  
1 1 1 4  12 47 o 8.0540  2.4030 0.6476  0.6365  0.6518  1.1249  0.6456  0.7720  8.3086  3.6175 7.7994  3.1641 0.5092106      4.806039  
1 1 1 4  12 48 f 13.381  2.2441 2.4948  0.5810  2.3464  0.9538  2.5823  0.7326  12.418  3.6198 14.343  2.6535 -1.925258      4.488234  
1 1 1 4  13 0  o 117.232 1.1847 137.480 2.7772  137.480 2.7772  137.480 2.7772  117.232 1.1847 117.232 1.1847 0.000000       0.000000  
1 1 1 4  13 1  o 168.562 1.3730 284.169 4.6287  283.852 6.5367  284.487 6.5551  168.468 1.9401 168.656 1.9433 -0.1882782     2.745980  
1 1 1 4  13 2  o 256.664 2.0419 658.359 10.471  646.341 14.436  671.701 15.211  254.195 2.8395 259.132 2.9350 -4.936371      4.083745  
1 1 1 4  13 3  o 320.759 2.5357 1028.96 16.260  1017.18 22.611  1041.59 23.400  318.859 3.5456 322.659 3.6261 -3.799896      5.071453  
1 1 1 4  13 4  o 483.364 3.7996 2338.87 36.731  2345.16 52.127  2332.67 51.765  484.008 5.3850 482.719 5.3618 1.288940       7.599129  
1 1 1 4  13 5  o 445.671 3.5067 1987.86 31.253  2000.98 44.615  1975.22 43.793  447.111 4.9892 444.230 4.9290 2.881409       7.013407  
1 1 1 4  13 6  o 156.136 1.2939 241.668 4.0034  229.011 5.2605  259.085 6.1711  151.322 1.7382 160.950 1.9171 -9.627502      2.587765  
1 1 1 4  13 7  o 405.596 2.6153 1645.96 21.215  1646.77 30.022  1645.16 29.983  405.694 3.7001 405.497 3.6971 0.1973877      5.230584  
1 1 1 4  13 8  o 349.637 1.9605 1222.84 13.709  1222.07 19.365  1223.61 19.411  349.528 2.7702 349.747 2.7750 -0.2188416     3.921007  
1 1 1 4  13 9  o 314.424 2.1232 979.636 11.795  969.218 13.730  1009.00 23.048  311.290 2.2053 317.559 3.6289 -6.268066      4.246445  
1 1 1 4  13 10 o 362.999 2.1947 1319.76 15.812  1330.63 21.142  1305.97 23.819  364.707 2.8985 361.291 3.2964 3.415771       4.389491  
1 1 1 4  13 11 o 274.181 1.6024 752.778 8.5287  755.419 10.838  748.484 13.822  274.822 1.9718 273.540 2.5264 1.281677       3.204832  
1 1 1 4  13 12 o 209.644 1.2476 441.008 5.1028  446.207 6.5533  433.000 8.1327  211.222 1.5513 208.065 1.9544 3.157364       2.495201  
1 1 1 4  13 13 o 357.497 2.3186 1278.83 16.578  1279.33 23.451  1278.34 23.438  357.566 3.2793 357.427 3.2787 0.1390381      4.637209  
1 1 1 4  13 14 o 156.284 1.0205 244.400 3.1594  245.165 4.1919  243.393 4.8070  156.569 1.3387 155.999 1.5407 0.5695343      2.041043  
1 1 1 4  13 15 o 107.492 0.7591 115.318 1.5770  114.643 1.9861  116.469 2.5940  107.068 0.9275 107.916 1.2019 -0.8473740     1.518149  
1 1 1 4  13 16 o 142.073 0.9188 201.434 2.5165  200.229 3.1578  203.529 4.1655  141.495 1.1159 142.650 1.4600 -1.155685      1.837636  
1 1 1 4  13 17 o 179.622 1.1019 323.506 3.8551  326.212 4.9321  319.257 6.1807  180.595 1.3655 178.649 1.7299 1.946228       2.203858  
1 1 1 4  13 18 o 73.131  0.7917 53.381  1.1115  53.106  1.3872  53.874  1.8575  72.870  0.9519 73.392  1.2655 -0.5221405     1.583486  
1 1 1 4  13 19 o 145.878 1.1386 210.689 3.0746  207.203 3.6885  218.625 5.5659  143.930 1.2814 147.826 1.8826 -3.895660      2.277288  
1 1 1 4  13 20 o 79.047  0.6853 62.846  1.0592  64.246  1.3700  60.764  1.6702  80.149  0.8546 77.944  1.0714 2.204941       1.370531  
1 1 1 4  13 21 o 33.101  0.9732 11.279  0.5937  11.836  0.7222  10.118  1.0425  34.400  1.0497 31.801  1.6390 2.599344       1.946361  
1 1 1 4  13 22 o 239.383 1.4256 575.244 6.6579  581.187 8.5469  566.072 10.618  240.986 1.7733 237.779 2.2327 3.207245       2.851231  
1 1 1 4  13 23 o 35.322  0.8303 12.410  0.5843  13.299  0.8739  11.691  0.7858  36.460  1.1984 34.185  1.1494 2.275810       1.660505  
1 1 1 4  13 24 o 79.899  0.7214 64.003  1.1502  60.396  1.6488  67.423  1.6053  77.700  1.0610 82.098  0.9777 -4.398506      1.442795  
1 1 1 4  13 25 o 147.427 1.0761 220.392 2.9539  209.702 5.1747  225.559 3.5976  144.713 1.7879 150.141 1.1981 -5.427231      2.152230  
1 1 1 4  13 26 o 51.309  0.8056 26.578  0.7501  25.787  1.3824  26.908  0.8930  50.755  1.3619 51.862  0.8609 -1.106819      1.611147  
1 1 1 4  13 27 o 75.746  0.7964 57.031  1.0917  58.326  2.0484  56.517  1.2903  76.331  1.3418 75.162  0.8583 1.169205       1.592842  
1 1 1 4  13 28 o 126.208 0.9072 159.693 2.2789  156.874 3.3783  162.047 3.0870  125.177 1.3494 127.239 1.2131 -2.061211      1.814495  
1 1 1 4  13 29 o 42.809  0.8995 18.328  0.7621  22.101  1.1083  14.943  1.0497  46.988  1.1793 38.630  1.3586 8.358269       1.799084  
1 1 1 4  13 30 o 64.079  0.9723 41.034  1.2448  43.186  1.8107  39.106  1.7141  65.668  1.3787 62.489  1.3715 3.178471       1.944671  
1 1 1 4  13 31 o 37.080  1.4457 14.788  0.9380  11.682  1.7268  16.089  1.1172  34.083  2.5332 40.077  1.3939 -5.993557      2.891357  
1 1 1 4  13 32 o 63.041  0.7789 39.833  0.9715  39.463  1.4832  40.112  1.2857  62.779  1.1813 63.303  1.0155 -0.5243263     1.557824  
1 1 1 4  13 33 o 29.772  1.0740 8.8519  0.6231  9.0420  1.0060  8.7336  0.7936  30.022  1.6754 29.522  1.3442 0.4996490      2.147981  
1 1 1 4  13 34 o 83.630  0.7756 70.017  1.2610  70.249  2.0400  69.873  1.6042  83.725  1.2183 83.534  0.9602 0.1907272      1.551192  
1 1 1 4  13 35 o 68.322  0.7735 46.801  1.0280  46.655  1.6580  46.892  1.3103  68.220  1.2152 68.425  0.9574 -0.2054520     1.547072  
1 1 1 4  13 36 o 52.799  0.9794 27.988  0.9774  27.986  1.6843  27.988  1.2001  52.764  1.5961 52.834  1.1357 -0.7001495E-01 1.958896  
1 1 1 4  13 37 o 32.642  1.1065 10.699  0.7093  10.858  1.1177  10.592  0.9179  32.825  1.7024 32.459  1.4139 0.3662872      2.213020  
1 1 1 4  13 38 o 20.934  1.4283 4.3372  0.5852  4.9724  0.9521  3.9515  0.7418  22.115  2.1527 19.753  1.8777 2.361694       2.856586  
1 1 1 4  13 39 o 9.0684  2.1972 0.7379  0.5405  -0.1282 0.8747  1.2729  0.6875  7.2467  3.1722 10.890  3.0411 -3.643290      4.394469  
1 1 1 4  13 40 o 22.974  1.3274 5.4871  0.5911  5.0068  0.9358  5.8061  0.7625  22.051  2.1219 23.896  1.5955 -1.845058      2.654874  
1 1 1 4  13 41 o 21.870  1.3761 4.7894  0.5883  5.6200  0.9627  4.2942  0.7433  23.296  2.0663 20.443  1.8179 2.852781       2.752141  
1 1 1 4  13 42 f 13.067  2.1621 1.8972  0.5457  2.0936  0.8732  1.7714  0.6989  13.535  3.2599 12.600  2.8412 0.9352989      4.324265  
1 1 1 4  13 43 o 11.138  2.3168 1.4279  0.5388  1.7152  0.8736  1.2516  0.6845  11.912  3.4617 10.363  3.0799 1.549239       4.633502  
1 1 1 4  13 44 o 10.642  2.3424 1.3666  0.5463  1.3647  0.8628  1.3678  0.7057  10.586  3.5019 10.698  3.1120 -0.1119699     4.684838  
1 1 1 4  13 45 o 7.6639  2.1655 0.3510  0.5939  -1.1054 1.0579  1.0212  0.7176  6.0741  2.9278 9.2537  3.1915 -3.179594      4.330993  
1 1 1 4  13 46 o 11.180  3.1905 2.0613  1.1285  2.6106  1.5625  1.4623  1.6317  12.236  4.6386 10.125  4.3819 2.110304       6.381053  
1 1 1 4  13 47 o 9.6345  2.3195 1.1068  0.5490  2.0810  0.9120  0.5533  0.6874  11.953  3.5556 7.3155  2.9796 4.637870       4.639003  
1 1 1 4  14 0  o 187.867 2.1554 353.111 8.0963  353.111 8.0963  353.111 8.0963  187.867 2.1554 187.867 2.1554 0.000000       0.000000  
1 1 1 4  14 1  f 420.065 3.3081 1765.40 27.780  1787.14 39.967  1745.07 38.641  422.562 4.7291 417.567 4.6270 4.995056       6.616162  
1 1 1 4  14 2  o 365.198 2.8825 1334.46 21.052  1341.62 30.001  1327.52 29.548  366.162 4.0967 364.234 4.0562 1.927704       5.765040  
1 1 1 4  14 3  o 77.608  0.7237 60.080  1.1047  59.406  1.4332  61.066  1.7339  77.074  0.9297 78.143  1.1094 -1.068863      1.447484  
1 1 1 4  14 4  f 246.721 1.6185 608.764 7.9852  604.659 11.185  613.030 11.403  245.873 2.2746 247.568 2.3030 -1.695480      3.236968  
1 1 1 4  14 5  o 143.965 0.9369 207.493 2.6790  209.176 3.5922  205.383 4.0214  144.625 1.2419 143.306 1.4031 1.318329       1.873766  
1 1 1 4  14 6  o 259.440 1.4734 673.197 7.6452  675.037 10.853  671.383 10.772  259.791 2.0887 259.088 2.0788 0.7037964      2.946860  
1 1 1 4  14 7  o 34.941  0.6184 12.140  0.4309  13.443  0.6359  11.034  0.5859  36.664  0.8672 33.218  0.8819 3.446671       1.236842  
1 1 1 4  14 8  o 117.231 0.7521 137.437 1.7635  136.979 2.4893  137.898 2.4986  117.035 1.0635 117.427 1.0639 -0.3920135     1.504279  
1 1 1 4  14 9  o 273.011 1.5500 745.499 8.4630  748.610 12.037  742.458 11.901  273.574 2.1999 272.448 2.1842 1.126038       3.100007  
1 1 1 4  14 10 o 315.210 1.8358 993.302 11.190  991.471 14.119  996.395 18.351  314.834 2.2422 315.586 2.9075 -0.7519226     3.671685  
1 1 1 4  14 11 o 108.424 0.7499 116.883 1.5600  115.192 1.9416  119.964 2.6204  107.325 0.9046 109.523 1.1963 -2.198341      1.499743  
1 1 1 4  14 12 o 156.118 1.0918 243.533 3.4060  238.696 4.6999  248.882 4.9428  154.487 1.5211 157.748 1.5667 -3.261047      2.183647  
1 1 1 4  14 13 o 136.207 0.9867 185.487 2.6873  187.931 3.8559  183.179 3.7471  137.079 1.4065 135.335 1.3844 1.744049       1.973493  
1 1 1 4  14 14 f 117.617 0.7995 138.488 1.8229  138.911 2.3111  137.792 2.9652  117.857 0.9805 117.378 1.2631 0.4787979      1.599000  
1 1 1 4  14 15 o 244.675 1.4514 598.814 6.8760  598.600 8.6952  599.171 11.233  244.628 1.7772 244.721 2.2952 -0.9321594E-01 2.902796  
1 1 1 4  14 16 o 125.692 1.0569 156.700 2.5824  152.594 3.2662  163.548 4.2177  123.517 1.3222 127.867 1.6492 -4.349953      2.113790  
1 1 1 4  14 17 o 95.769  0.8356 92.483  1.5369  94.518  1.9330  88.985  2.5339  97.215  0.9942 94.323  1.3432 2.892303       1.671107  
1 1 1 4  14 18 o 195.413 1.4143 383.866 5.2664  388.099 6.5413  376.069 8.8787  196.967 1.6605 193.859 2.2900 3.108154       2.828674  
1 1 1 4  14 19 o 83.261  0.8547 68.461  1.3229  67.012  1.5910  71.707  2.3811  81.855  0.9718 84.667  1.4062 -2.811783      1.709327  
1 1 1 4  14 20 o 119.901 0.8631 143.140 2.0322  140.413 2.6234  147.232 3.2134  118.482 1.1071 121.320 1.3244 -2.837265      1.726153  
1 1 1 4  14 21 o 152.750 0.9815 232.782 2.8921  230.999 3.6310  235.875 4.7831  151.961 1.1947 153.539 1.5576 -1.577515      1.963040  
1 1 1 4  14 22 o 86.188  0.8797 72.219  1.3898  69.275  1.6458  79.537  2.5950  83.220  0.9888 89.155  1.4553 -5.935745      1.759458  
1 1 1 4  14 23 o 92.694  0.7760 86.128  1.4336  88.278  1.9625  83.667  2.0992  93.939  1.0446 91.449  1.1478 2.489632       1.551916  
1 1 1 4  14 24 f 72.670  0.7298 52.813  1.0483  52.955  1.6115  52.708  1.3802  72.753  1.1075 72.588  0.9507 0.1651993      1.459623  
1 1 1 4  14 25 o 47.400  0.7800 22.467  0.7320  22.378  0.9680  22.585  1.1186  47.293  1.0234 47.507  1.1773 -0.2145042     1.559947  
1 1 1 4  14 26 o 55.082  0.7461 30.549  0.8146  32.042  1.0981  28.722  1.2147  56.591  0.9702 53.573  1.1337 3.017555       1.492131  
1 1 1 4  14 27 o 110.307 0.8535 121.728 1.8603  121.391 2.4467  122.189 2.8639  110.134 1.1108 110.480 1.2961 -0.3458099     1.706983  
1 1 1 4  14 28 o 124.934 0.8477 156.236 2.1182  155.986 2.9927  156.487 2.9985  124.833 1.1987 125.034 1.1991 -0.2003708     1.695478  
1 1 1 4  14 29 o 21.398  2.1069 4.7547  0.6942  4.8059  0.7780  4.5547  1.5378  21.895  1.7767 20.900  3.8210 0.9945812      4.213865  
1 1 1 4  14 30 o 31.518  1.4060 9.9815  0.8821  9.7789  1.3059  10.152  1.1961  31.218  2.0916 31.818  1.8797 -0.5996895     2.812099  
1 1 1 4  14 31 o 72.393  0.8873 52.021  1.2086  53.843  2.1198  51.144  1.4712  73.307  1.4458 71.480  1.0291 1.827469       1.774669  
1 1 1 4  14 32 o 68.150  0.7496 46.868  0.9962  44.800  1.5778  48.240  1.2846  66.879  1.1796 69.420  0.9252 -2.541679      1.499158  
1 1 1 4  14 33 o 22.154  1.3772 4.9327  0.5884  4.9209  0.9697  4.9395  0.7403  22.119  2.1919 22.188  1.6682 -0.6852913E-01 2.754477  
1 1 1 4  14 34 f 46.057  0.8438 21.053  0.7568  22.151  1.2322  20.387  0.9590  47.002  1.3108 45.112  1.0629 1.889351       1.687525  
1 1 1 4  14 35 o 58.012  0.7942 33.351  0.8917  35.236  1.4766  32.270  1.1186  59.271  1.2456 56.753  0.9855 2.517868       1.588354  
1 1 1 4  14 36 o 41.792  1.2146 0.0000  0.0000  ?       ?       17.522  1.0152  ?       ?      41.792  1.2146 ?              ?         
1 1 1 4  14 37 o 64.928  0.7824 42.165  0.9878  42.971  1.6028  41.671  1.2543  65.399  1.2254 64.458  0.9730 0.9409561      1.564725  
1 1 1 4  14 38 o 19.900  1.4707 3.9759  0.5728  4.2888  0.9234  3.7802  0.7302  20.498  2.2525 19.302  1.8916 1.195940       2.941431  
1 1 1 4  14 39 o 25.349  1.2399 6.6930  0.6051  5.8267  0.9600  7.2640  0.7794  23.891  2.0091 26.806  1.4537 -2.914904      2.479862  
1 1 1 4  14 40 o 18.359  1.5383 3.4144  0.5521  3.8683  0.8999  3.1404  0.6991  19.266  2.3354 17.452  2.0029 1.813406       3.076687  
1 1 1 4  14 41 o 13.528  2.0626 2.0859  0.5381  1.6708  0.8679  2.3451  0.6858  12.095  3.4299 14.961  2.2920 -2.866244      4.125206  
1 1 1 4  14 42 o 14.015  2.0512 2.1700  0.5449  2.3968  0.8799  2.0289  0.6939  14.492  3.1249 13.537  2.6579 0.9556141      4.102351  
1 1 1 4  14 43 o 13.649  2.1160 2.1674  0.5499  2.2551  0.8905  2.1134  0.6990  13.668  3.2920 13.630  2.6592 0.3792953E-01  4.231913  
1 1 1 4  14 44 o 24.657  1.2623 6.3929  0.6079  6.6960  0.9780  6.2021  0.7760  24.988  1.9570 24.326  1.5951 0.6621571      2.524701  
1 1 1 4  14 45 o 9.4133  2.6868 1.0301  0.7836  1.1821  1.0806  0.8615  1.1380  9.7400  3.8167 9.0866  3.7827 0.6534824      5.373672  
1 1 1 4  14 46 o 6.2104  2.1199 -1.1460 0.7991  -1.9617 1.1235  -0.3110 1.1367  5.4235  2.6938 6.9973  3.2740 -1.573780      4.239826  
1 1 1 4  14 47 o 12.666  2.3698 2.1927  0.5904  2.5372  0.9964  2.0063  0.7329  13.025  3.6690 12.308  3.0004 0.7177649      4.739625  
1 1 1 4  15 0  o 242.449 1.9570 587.978 9.4881  587.978 9.4881  587.978 9.4881  242.449 1.9570 242.449 1.9570 0.000000       0.000000  
1 1 1 4  15 1  f 167.862 0.9937 281.778 3.3358  280.303 4.6831  283.298 4.7526  167.416 1.3987 168.308 1.4119 -0.8921051     1.987365  
1 1 1 4  15 2  o 417.031 2.3300 1739.41 19.426  1721.00 27.060  1758.99 27.906  414.756 3.2621 419.306 3.3277 -4.549347      4.659918  
1 1 1 4  15 3  o 612.193 3.4014 3751.51 41.646  3743.61 58.720  3759.49 59.075  611.546 4.8009 612.839 4.8198 -1.293030      6.802855  
1 1 1 4  15 4  o 115.077 0.8049 132.499 1.8337  132.891 2.4281  131.978 2.7975  115.276 1.0532 114.878 1.2176 0.3977737      1.609888  
1 1 1 4  15 5  o 358.654 2.0121 1286.65 14.431  1295.51 20.611  1278.14 20.211  359.863 2.8637 357.444 2.8271 2.418243       4.024128  
1 1 1 4  15 6  o 142.698 0.8733 203.347 2.4886  208.808 3.6380  198.544 3.4117  144.496 1.2588 140.901 1.2107 3.595520       1.746547  
1 1 1 4  15 7  o 269.138 1.5298 724.514 8.2342  722.679 11.605  726.375 11.686  268.794 2.1586 269.481 2.1682 -0.6863098     3.059537  
1 1 1 4  15 8  o 227.742 1.3109 518.705 5.9703  522.186 8.5238  515.352 8.3650  228.492 1.8652 226.993 1.8426 1.499695       2.621851  
1 1 1 4  15 9  o 210.913 1.2244 444.806 5.1632  449.366 7.4057  440.493 7.2022  211.964 1.7469 209.862 1.7159 2.102524       2.448708  
1 1 1 4  15 10 o 155.242 1.0219 239.731 3.1139  234.490 4.0129  247.662 4.9365  153.123 1.3104 157.361 1.5685 -4.238586      2.043857  
1 1 1 4  15 11 o 54.501  0.8039 29.064  0.8472  32.161  1.4192  27.348  1.0560  56.708  1.2513 52.294  1.0097 4.414185       1.607864  
1 1 1 4  15 12 o 364.123 2.3635 1326.73 17.210  1317.73 24.134  1336.04 24.550  362.868 3.3254 365.378 3.3596 -2.509766      4.727048  
1 1 1 4  15 13 o 278.376 1.6394 773.878 8.8019  770.062 11.055  780.485 14.547  277.456 1.9923 279.296 2.6042 -1.840088      3.278864  
1 1 1 4  15 14 o 174.504 1.0835 303.304 3.6312  300.053 4.5291  309.154 6.0758  173.206 1.3074 175.802 1.7280 -2.596268      2.166907  
1 1 1 4  15 15 o 63.262  1.0597 40.026  1.3408  40.026  1.3408  ?       ?       63.262  1.0597 ?       ?      ?              ?         
1 1 1 4  15 16 o 63.511  0.8154 38.866  0.9287  37.142  1.0824  43.675  1.8078  60.941  0.8880 66.080  1.3679 -5.138969      1.630886  
1 1 1 4  15 17 o 167.323 1.0953 280.396 3.6414  283.101 4.8910  277.032 5.4543  168.232 1.4537 166.413 1.6388 1.819321       2.190589  
1 1 1 4  15 18 o 153.086 1.1812 232.446 3.3540  229.161 4.0327  239.817 6.0409  151.359 1.3321 154.813 1.9510 -3.454041      2.362437  
1 1 1 4  15 19 o 115.905 0.9546 136.464 2.1388  143.242 2.7359  125.812 3.4298  119.669 1.1431 112.142 1.5292 7.527443       1.909245  
1 1 1 4  15 20 o 146.165 1.1206 213.391 3.1015  212.601 3.8114  214.938 5.3359  145.780 1.3073 146.551 1.8205 -0.7716217     2.241238  
1 1 1 4  15 21 o 29.375  0.9913 8.6962  0.5777  9.2908  0.7868  8.0008  0.8509  30.473  1.2910 28.276  1.5046 2.196955       1.982567  
1 1 1 4  15 22 o 122.927 0.9815 152.060 2.1930  153.267 2.6106  149.165 4.0422  123.778 1.0546 122.077 1.6556 1.701096       1.962937  
1 1 1 4  15 23 o 63.954  0.8535 40.913  1.0918  40.913  1.0918  ?       ?       63.954  0.8535 ?       ?      ?              ?         
1 1 1 4  15 24 f 115.620 0.9546 134.851 2.0126  136.395 2.4035  131.228 3.6816  116.758 1.0293 114.482 1.6079 2.276123       1.909147  
1 1 1 4  15 25 o 21.439  1.1836 4.6181  0.5057  5.0269  0.7109  4.1994  0.7195  22.405  1.5864 20.474  1.7570 1.930233       2.367184  
1 1 1 4  15 26 o 54.657  0.6972 29.878  0.7620  29.218  1.0634  30.575  1.0923  54.037  0.9840 55.278  0.9880 -1.241062      1.394413  
1 1 1 4  15 27 o 149.200 0.9511 222.852 2.8381  223.955 4.0394  221.777 3.9883  149.564 1.3504 148.836 1.3398 0.7279968      1.902296  
1 1 1 4  15 28 o 18.768  1.7037 3.4550  0.6144  3.2550  0.7595  3.8338  1.0453  18.010  2.1084 19.525  2.6768 -1.514755      3.407427  
1 1 1 4  15 29 o 40.066  1.3062 16.388  0.9240  16.735  1.0841  15.464  1.7669  40.882  1.3258 39.250  2.2508 1.632195       2.612305  
1 1 1 4  15 30 o 22.688  2.1709 6.1558  0.7347  3.8716  1.4978  6.8797  0.8432  19.178  4.0325 26.198  1.6092 -7.019815      4.341747  
1 1 1 4  15 31 o 21.664  1.4041 4.6875  0.5988  5.9317  0.8837  3.6316  0.8141  24.315  1.8172 19.013  2.1409 5.301693       2.808128  
1 1 1 4  15 32 o 67.353  0.7505 45.371  1.0104  43.735  1.4019  47.139  1.4576  66.091  1.0606 68.615  1.0622 -2.523575      1.501004  
1 1 1 4  15 33 o 24.677  1.2716 6.1257  0.6268  5.9482  0.9006  6.2925  0.8730  24.327  1.8510 25.028  1.7440 -0.7012558     2.543177  
1 1 1 4  15 34 o 102.904 0.8079 106.116 1.6625  107.174 2.3726  105.096 2.3302  103.407 1.1472 102.401 1.1378 1.005653       1.615753  
1 1 1 4  15 35 o 26.944  1.2025 7.3058  0.6474  7.6862  0.9176  6.9288  0.9136  27.646  1.6595 26.241  1.7407 1.404974       2.405010  
1 1 1 4  15 36 o 21.670  1.6564 4.7744  0.7161  4.6150  1.0385  4.9189  0.9889  21.312  2.4365 22.029  2.2445 -0.7169342     3.312770  
1 1 1 4  15 37 o 14.984  1.9678 2.3621  0.5727  2.8552  0.8168  1.8853  0.8032  16.718  2.4430 13.251  3.0856 3.466556       3.935597  
1 1 1 4  15 38 o 10.262  2.2363 0.9512  0.5740  0.1164  0.7950  1.8599  0.8295  7.4357  3.1321 13.089  3.1929 -5.652779      4.472670  
1 1 1 4  15 39 o 9.2602  2.3310 0.8187  0.5467  0.9724  0.7755  0.6669  0.7708  9.7604  3.3200 8.7599  3.2729 1.000451       4.662045  
1 1 1 4  15 40 o 26.882  1.1664 7.3630  0.6240  6.3924  0.8574  8.4555  0.9097  24.982  1.7161 28.783  1.5803 -3.801752      2.332898  
1 1 1 4  15 41 f 6.4851  2.0266 -0.2478 0.5370  0.2296  0.7706  -0.6982 0.7486  7.4216  3.1027 5.5487  2.6081 1.872946       4.053235  
1 1 1 4  15 42 o 20.000  1.4754 4.2353  0.5896  4.0099  0.8275  4.4679  0.8404  19.436  2.1287 20.563  2.0435 -1.126785      2.950850  
1 1 1 4  15 43 o 10.536  2.1190 1.1877  0.5713  2.3372  0.8085  0.0412  0.8074  14.149  2.9535 6.9241  3.0393 7.224527       4.237988  
1 1 1 4  15 44 o 12.094  2.2976 1.8510  0.5898  2.3638  0.8163  1.2907  0.8532  14.021  2.9983 10.166  3.4823 3.855291       4.595194  
1 1 1 4  15 45 o 9.5968  2.9750 0.9888  1.1414  1.8915  1.5795  0.0026  1.6511  10.848  4.4825 8.3457  3.9127 2.502131       5.949949  
1 1 1 4  15 46 o 9.1560  2.4249 1.1362  0.6371  0.5842  0.9624  1.5668  0.8501  7.8561  3.3820 10.456  3.4759 -2.599787      4.849740  
1 1 1 4  15 47 o 9.4773  2.2962 1.2459  0.5844  0.4925  0.8141  2.0469  0.8394  7.1908  3.1033 11.764  3.3851 -4.572874      4.592352  
1 1 1 4  16 0  o 46.529  0.8478 21.672  0.7883  21.672  0.7883  21.672  0.7883  46.529  0.8478 46.529  0.8478 0.000000       0.000000  
1 1 1 4  16 1  o 165.064 0.9864 272.434 3.2559  269.913 4.5518  275.075 4.6591  164.282 1.3854 165.846 1.4046 -1.563522      1.972868  
1 1 1 4  16 2  o 136.830 0.8496 187.238 2.3250  187.426 3.2950  187.052 3.2810  136.898 1.2034 136.762 1.1995 0.1365967      1.699164  
1 1 1 4  16 3  o 257.677 1.4699 664.121 7.5754  663.282 10.699  664.965 10.728  257.514 2.0773 257.840 2.0803 -0.3264160     2.939880  
1 1 1 4  16 4  o 261.266 1.4890 682.678 7.7794  687.440 11.107  678.093 10.899  262.159 2.1184 260.372 2.0931 1.787720       2.977990  
1 1 1 4  16 5  o 177.266 1.0513 314.024 3.7243  308.466 5.1479  320.128 5.3947  175.622 1.4656 178.910 1.5077 -3.288498      2.102641  
1 1 1 4  16 6  o 411.369 2.3021 1692.93 18.936  1678.67 26.459  1707.90 27.112  409.596 3.2299 413.142 3.2812 -3.546326      4.604215  
1 1 1 4  16 7  o 401.562 2.2489 1613.41 18.061  1619.44 25.673  1607.51 25.412  402.304 3.1908 400.821 3.1700 1.483246       4.497760  
1 1 1 4  16 8  o 221.217 1.3798 490.276 6.0671  496.969 8.1711  482.053 9.0575  222.906 1.8329 219.529 2.0629 3.376572       2.759548  
1 1 1 4  16 9  o 69.092  0.8042 47.019  1.0168  45.991  1.2076  49.525  1.8852  67.815  0.8904 70.370  1.3395 -2.555428      1.608373  
1 1 1 4  16 10 o 338.994 2.2063 1149.82 14.957  1156.74 21.338  1143.14 20.972  339.995 3.1380 337.993 3.1024 2.002258       4.412643  
1 1 1 4  16 11 o 161.679 1.1320 260.990 3.6534  268.611 5.3623  254.388 4.9911  163.877 1.6361 159.481 1.5648 4.396103       2.263933  
1 1 1 4  16 12 o 150.039 0.9551 225.624 2.7834  227.140 3.5434  223.180 4.4978  150.702 1.1756 149.377 1.5055 1.325577       1.910155  
1 1 1 4  16 13 o 206.280 1.3005 426.436 5.3375  433.688 7.2252  417.723 7.9192  208.218 1.7350 204.342 1.9377 3.876633       2.600966  
1 1 1 4  16 14 o 284.351 1.6737 808.560 9.2024  807.127 11.610  810.983 15.093  284.034 2.0438 284.667 2.6510 -0.6329346     3.347332  
1 1 1 4  16 15 o 239.659 1.4297 574.020 6.6205  572.242 8.3405  577.047 10.885  239.173 1.7436 240.145 2.2663 -0.9720764     2.859462  
1 1 1 4  16 16 o 139.926 0.9597 195.362 2.6503  192.924 3.4672  198.789 4.1107  138.882 1.2483 140.971 1.4580 -2.089584      1.919335  
1 1 1 4  16 17 o 132.263 1.0552 175.754 2.6446  177.392 3.2633  172.621 4.5141  133.172 1.2252 131.354 1.7183 1.818283       2.110387  
1 1 1 4  16 18 o 147.564 1.1381 218.682 3.1866  220.489 3.9365  215.246 5.4276  148.464 1.3257 146.664 1.8504 1.799438       2.276268  
1 1 1 4  16 19 o 155.743 1.1220 242.629 3.4927  244.776 5.0354  240.638 4.8488  156.405 1.6097 155.080 1.5633 1.324799       2.243927  
1 1 1 4  16 20 o 159.658 1.1614 257.324 3.3995  260.743 4.0780  249.535 6.1551  161.438 1.2630 157.879 1.9493 3.558746       2.322707  
1 1 1 4  16 21 o 94.032  0.8726 87.243  1.4413  85.945  1.6705  91.024  2.8507  92.694  0.9011 95.371  1.4945 -2.676765      1.745167  
1 1 1 4  16 22 o 137.428 0.9265 188.483 2.4489  187.164 3.0627  190.820 4.0776  136.776 1.1196 138.081 1.4765 -1.305176      1.853008  
1 1 1 4  16 23 o 68.861  0.7019 47.833  0.9430  49.335  1.2179  45.583  1.4903  70.226  0.8671 67.496  1.1040 2.730621       1.403823  
1 1 1 4  16 24 o 80.113  0.7509 64.212  1.1889  64.160  1.5655  64.282  1.8274  80.078  0.9775 80.147  1.1400 -0.6816101E-01 1.501722  
1 1 1 4  16 25 o 49.338  0.7539 24.211  0.7220  23.759  0.9126  24.968  1.1806  48.730  0.9364 49.946  1.1818 -1.216095      1.507836  
1 1 1 4  16 26 o 103.880 0.7670 107.965 1.5931  106.724 2.2268  109.267 2.2802  103.269 1.0781 104.492 1.0911 -1.222366      1.533917  
1 1 1 4  16 27 o 55.765  0.7849 30.994  0.8625  30.374  1.1218  31.889  1.3486  55.091  1.0182 56.439  1.1948 -1.348503      1.569753  
1 1 1 4  16 28 o 74.888  1.1125 53.445  1.3059  51.873  1.4407  60.681  3.0913  71.995  1.0006 77.780  1.9872 -5.784546      2.224900  
1 1 1 4  16 29 o 80.486  0.9547 65.076  1.5049  63.915  2.3722  65.858  1.9468  79.870  1.4850 81.102  1.2002 -1.231712      1.909397  
1 1 1 4  16 30 o 26.371  1.4111 7.1966  0.6973  6.3250  1.1787  7.6658  0.8649  25.086  2.3494 27.656  1.5636 -2.570074      2.822119  
1 1 1 4  16 31 o 72.559  0.7392 52.716  1.0727  52.731  1.5162  52.700  1.5178  72.570  1.0447 72.549  1.0461 0.2098846E-01  1.478372  
1 1 1 4  16 32 o 74.202  0.7431 55.141  1.1028  54.903  1.5589  55.379  1.5603  74.041  1.0527 74.362  1.0492 -0.3208847     1.486244  
1 1 1 4  16 33 f 28.439  1.1342 8.1234  0.6446  8.5367  0.9148  7.7159  0.9084  29.160  1.5687 27.718  1.6387 1.442284       2.268482  
1 1 1 4  16 34 o 34.066  1.0139 11.653  0.6905  11.254  0.9733  12.058  0.9798  33.476  1.4537 34.655  1.4136 -1.179394      2.027703  
1 1 1 4  16 35 o 37.274  1.0314 13.841  0.7569  14.630  1.1931  13.309  0.9792  38.142  1.5641 36.406  1.3449 1.736610       2.062767  
1 1 1 4  16 36 o 8.6806  2.4681 0.4039  0.6555  0.3836  0.9496  0.4223  0.9060  8.7067  3.5187 8.6545  3.4619 0.5221367E-01  4.936194  
1 1 1 4  16 37 o 42.613  0.8748 18.267  0.7454  18.778  1.0650  17.777  1.0436  43.197  1.2328 42.028  1.2416 1.168484       1.749629  
1 1 1 4  16 38 o 19.285  1.5127 3.8087  0.5834  3.8525  0.8314  3.7663  0.8189  19.393  2.1436 19.177  2.1351 0.2162266      3.025498  
1 1 1 4  16 39 o 33.936  1.0989 11.849  0.7292  12.350  0.9498  11.130  1.1382  34.891  1.3611 32.982  1.7255 1.909222       2.197728  
1 1 1 4  16 40 o 7.0188  2.1286 0.0368  0.5418  -0.1974 0.7604  0.2784  0.7721  6.4659  2.8838 7.5717  3.1317 -1.105805      4.257205  
1 1 1 4  16 41 o 15.236  1.8912 2.5337  0.5645  2.5936  0.7998  2.4742  0.7968  15.549  2.5718 14.923  2.7734 0.6258936      3.782322  
1 1 1 4  16 42 o 6.5911  2.0606 -0.1059 0.5465  -0.4552 0.7638  0.2605  0.7823  5.8618  2.7198 7.3204  3.0964 -1.458582      4.121265  
1 1 1 4  16 43 o 11.180  2.2084 1.5037  0.5750  2.4008  0.8151  0.6151  0.8112  14.195  2.9673 8.1645  3.2717 6.030451       4.416849  
1 1 1 4  16 44 o 15.060  2.5301 2.9321  0.7460  2.7686  0.9863  3.1507  1.1403  14.727  3.4125 15.394  3.7364 -0.6665936     5.060200  
1 1 1 4  16 45 o 8.5817  2.6543 -0.8152 0.9292  2.5052  1.5876  -2.5451 1.1460  12.034  4.6445 5.1291  2.5711 6.905115       5.308681  
1 1 1 4  16 46 o 22.675  1.4122 5.7894  0.6393  6.1392  0.9040  5.4395  0.9042  23.446  1.9277 21.903  2.0641 1.543694       2.824313  
1 1 1 4  17 0  o 500.863 3.9498 2510.22 39.561  2510.22 39.561  2510.22 39.561  500.863 3.9498 500.863 3.9498 0.000000       0.000000  
1 1 1 4  17 1  o 334.184 1.8833 1117.23 12.587  1120.15 17.865  1114.34 17.737  334.618 2.6695 333.750 2.6572 0.8678589      3.766519  
1 1 1 4  17 2  o 91.051  0.6698 82.907  1.2196  82.830  1.7236  82.983  1.7260  91.009  0.9470 91.093  0.9474 -0.8389282E-01 1.339510  
1 1 1 4  17 3  o 293.251 1.6632 859.976 9.7512  850.745 13.583  869.792 14.007  291.629 2.3288 294.874 2.3751 -3.244751      3.326359  
1 1 1 4  17 4  o 117.417 0.7739 137.865 1.8172  138.719 2.5909  137.038 2.5493  117.775 1.0999 117.059 1.0889 0.7159805      1.547759  
1 1 1 4  17 5  o 441.950 2.4707 1954.63 21.838  1958.94 30.983  1950.36 30.787  442.434 3.5014 441.466 3.4869 0.9683228      4.941458  
1 1 1 4  17 6  o 289.630 1.6454 838.773 9.5263  828.141 13.233  850.211 13.725  287.727 2.2996 291.533 2.3539 -3.806488      3.290757  
1 1 1 4  17 7  o 294.114 1.6698 865.029 9.8181  875.836 14.124  854.926 13.657  295.890 2.3868 292.338 2.3358 3.551117       3.339578  
1 1 1 4  17 8  o 557.219 3.1050 3108.81 34.599  3130.71 49.415  3087.75 48.458  559.139 4.4189 555.299 4.3633 3.839966       6.210036  
1 1 1 4  17 9  o 257.194 1.7024 661.624 8.7542  668.497 12.558  655.126 12.210  258.492 2.4290 255.896 2.3858 2.595963       3.404712  
1 1 1 4  17 10 o 383.507 2.4879 1472.28 19.080  1462.29 26.726  1482.66 27.248  382.184 3.4966 384.831 3.5403 -2.647064      4.975885  
1 1 1 4  17 11 o 327.264 2.1399 1071.46 13.997  1056.70 19.388  1087.52 20.228  324.916 2.9836 329.612 3.0684 -4.695953      4.279799  
1 1 1 4  17 12 o 264.554 1.5164 699.892 8.0184  690.568 11.121  709.987 11.572  262.722 2.1165 266.387 2.1720 -3.664673      3.032702  
1 1 1 4  17 13 o 50.792  0.6927 25.726  0.6804  25.510  0.8571  26.094  1.1187  50.505  0.8486 51.079  1.0951 -0.5735703     1.385390  
1 1 1 4  17 14 o 120.450 0.8633 145.166 2.0620  145.541 2.7448  144.680 3.1243  120.630 1.1377 120.270 1.2989 0.3604202      1.726654  
1 1 1 4  17 15 o 87.145  0.9843 75.954  1.7155  75.954  1.7155  ?       ?       87.145  0.9843 ?       ?      ?              ?         
1 1 1 4  17 16 o 282.482 1.9608 805.028 10.633  821.140 13.360  777.179 17.563  286.422 2.3322 278.542 3.1528 7.880005       3.921589  
1 1 1 4  17 17 o 158.980 1.2152 251.788 3.6075  249.826 4.3695  255.988 6.3936  158.028 1.3825 159.931 1.9988 -1.903015      2.430366  
1 1 1 4  17 18 o 95.699  0.8765 89.304  1.4449  87.163  1.6546  96.183  2.9659  93.352  0.8862 98.045  1.5125 -4.693306      1.753024  
1 1 1 4  17 19 o 138.931 1.0701 191.971 2.6430  190.594 3.0899  195.726 5.1019  138.030 1.1193 139.832 1.8243 -1.802368      2.140286  
1 1 1 4  17 20 o 115.425 0.8225 132.740 1.8245  131.332 2.2775  135.261 3.0483  114.581 0.9939 116.268 1.3109 -1.686722      1.645066  
1 1 1 4  17 21 o 121.907 0.8489 148.910 2.0086  149.593 2.5525  147.799 3.2551  122.283 1.0437 121.531 1.3392 0.7517090      1.697869  
1 1 1 4  17 22 o 68.887  0.7016 47.536  0.9354  47.713  1.1835  47.242  1.5270  69.062  0.8568 68.712  1.1111 0.3498611      1.403124  
1 1 1 4  17 23 o 72.008  0.7105 51.793  0.9891  51.541  1.2467  52.222  1.6249  71.777  0.8684 72.239  1.1247 -0.4620667     1.420950  
1 1 1 4  17 24 o 39.055  0.8306 15.335  0.6282  15.551  0.7976  14.983  1.0194  39.422  1.0116 38.688  1.3175 0.7342339      1.661108  
1 1 1 4  17 25 o 50.700  0.7509 25.714  0.7396  25.684  0.9398  25.762  1.1986  50.665  0.9275 50.734  1.1812 -0.6834030E-01 1.501844  
1 1 1 4  17 26 o 24.682  1.3825 6.1186  0.6347  6.1350  0.7682  6.0833  1.1266  24.747  1.5522 24.616  2.2883 0.1303959      2.765084  
1 1 1 4  17 27 o 41.713  0.9780 17.067  0.7658  16.424  0.9259  18.457  1.3626  40.506  1.1429 42.920  1.5874 -2.413677      1.956014  
1 1 1 4  17 28 o 141.628 1.0745 200.895 3.0425  198.405 4.2385  203.541 4.3699  140.726 1.5059 142.531 1.5330 -1.804886      2.148914  
1 1 1 4  17 29 o 22.983  1.8552 5.0844  0.7310  5.7695  1.5275  4.8809  0.8325  23.908  3.1945 22.057  1.8872 1.851582       3.710315  
1 1 1 4  17 30 o 61.482  0.8401 37.861  1.0330  37.687  1.4496  38.039  1.4723  61.340  1.1817 61.625  1.1946 -0.2847748     1.680258  
1 1 1 4  17 31 o 53.940  0.7746 29.130  0.8355  28.433  1.1722  29.850  1.1913  53.284  1.1000 54.597  1.0910 -1.313038      1.549252  
1 1 1 4  17 32 o 30.034  1.0836 9.0563  0.6506  8.8204  0.9234  9.2888  0.9169  29.643  1.5575 30.424  1.5069 -0.7807140     2.167161  
1 1 1 4  17 33 o 63.225  0.7625 39.982  0.9632  41.871  1.4016  38.291  1.3260  64.637  1.0842 61.813  1.0726 2.823696       1.525075  
1 1 1 4  17 34 f 33.582  1.0852 11.495  0.7183  12.924  0.9812  9.8448  1.0545  35.880  1.3674 31.284  1.6854 4.596025       2.170322  
1 1 1 4  17 35 o 51.619  0.9449 26.795  0.9747  25.581  1.3764  28.016  1.3806  50.440  1.3644 52.798  1.3074 -2.357506      1.889718  
1 1 1 4  17 36 o 79.732  0.8886 63.955  1.4169  63.836  2.0132  64.073  1.9946  79.655  1.2637 79.808  1.2496 -0.1528778     1.777188  
1 1 1 4  17 37 o 34.476  0.9992 12.007  0.6879  11.211  0.9714  12.808  0.9743  33.319  1.4577 35.634  1.3670 -2.315018      1.998408  
1 1 1 4  17 38 o 23.246  1.2896 5.5358  0.5978  6.0287  0.8475  5.0475  0.8435  24.300  1.7438 22.192  1.9005 2.107880       2.579247  
1 1 1 4  17 39 f 14.599  1.9839 2.3328  0.5637  2.6245  0.7761  2.0073  0.8199  15.805  2.4553 13.392  3.1168 2.412378       3.967773  
1 1 1 4  17 40 o 10.798  2.2436 1.2888  0.5514  1.8788  0.7761  0.6873  0.7836  12.897  3.0524 8.7001  3.2889 4.196533       4.487126  
1 1 1 4  17 41 o 7.5467  2.1624 0.2663  0.5397  -0.2615 0.7534  0.8227  0.7736  6.1865  2.8086 8.9068  3.2886 -2.720335      4.324729  
1 1 1 4  17 42 o 22.463  1.3574 5.3486  0.6088  5.5039  0.8463  5.1821  0.8765  22.845  1.8524 22.082  1.9846 0.7623558      2.714805  
1 1 1 4  17 43 o 16.435  2.0213 3.2061  0.6311  3.4904  0.8327  2.8222  0.9674  17.767  2.3434 15.103  3.2940 2.664065       4.042526  
1 1 1 4  17 44 o 10.933  2.8079 1.8461  0.9426  2.6150  1.1288  0.0749  1.7133  13.354  3.9525 8.5111  3.9894 4.842728       5.615839  
1 1 1 4  17 45 f 15.065  2.3256 3.0444  0.6830  3.3997  0.9726  2.6987  0.9593  16.179  3.1168 13.950  3.4525 2.229363       4.651295  
1 1 1 4  17 46 o 13.118  2.2686 2.4072  0.5910  2.4190  0.8313  2.3951  0.8404  13.185  3.1839 13.051  3.2325 0.1336117      4.537195  
1 1 1 4  18 0  o 125.580 1.1517 157.751 2.8922  157.751 2.8922  157.751 2.8922  125.580 1.1517 125.580 1.1517 0.000000       0.000000  
1 1 1 4  18 1  o 368.304 2.0708 1357.21 15.253  1361.68 21.674  1352.82 21.470  368.904 2.9376 367.704 2.9195 1.200500       4.141565  
1 1 1 4  18 2  o 489.600 2.7327 2399.48 26.759  2399.62 37.837  2399.33 37.848  489.615 3.8640 489.585 3.8653 0.2996826E-01  5.465404  
1 1 1 4  18 3  o 273.978 1.5625 750.878 8.5616  748.939 12.065  752.844 12.151  273.622 2.2047 274.334 2.2147 -0.7121277     3.124995  
1 1 1 4  18 4  o 177.891 1.0636 316.359 3.7825  321.111 5.4462  311.931 5.2574  179.181 1.5197 176.602 1.4885 2.579117       2.127249  
1 1 1 4  18 5  o 339.223 1.9145 1150.47 12.978  1171.43 18.816  1131.45 17.923  342.165 2.7495 336.281 2.6648 5.883545       3.828999  
1 1 1 4  18 6  o 213.500 1.2461 455.922 5.3207  457.743 7.5622  454.137 7.4877  213.922 1.7675 213.078 1.7570 0.8438721      2.492233  
1 1 1 4  18 7  o 251.569 1.4458 633.036 7.2736  637.341 10.385  628.891 10.191  252.408 2.0571 250.730 2.0322 1.677689       2.891673  
1 1 1 4  18 8  o 121.636 0.9298 147.957 2.2618  146.579 3.1710  149.383 3.2270  121.060 1.3097 122.212 1.3202 -1.152344      1.859642  
1 1 1 4  18 9  o 145.491 1.0521 211.645 3.0605  208.609 4.2641  214.871 4.3951  144.416 1.4763 146.567 1.4994 -2.151001      2.104205  
1 1 1 4  18 10 o 76.321  0.7865 58.078  1.1973  56.013  1.6229  60.544  1.7734  74.837  1.0843 77.805  1.1397 -2.967712      1.573067  
1 1 1 4  18 11 o 321.072 1.9685 1030.82 12.484  1037.83 19.261  1025.74 16.393  321.991 2.9909 320.153 2.5602 1.838013       3.937003  
1 1 1 4  18 12 o 242.797 1.5143 590.553 7.2964  584.046 10.996  595.672 9.7529  241.591 2.2757 244.002 1.9985 -2.411057      3.028691  
1 1 1 4  18 13 o 75.938  0.8923 58.165  1.3435  52.484  1.9685  63.119  1.8382  72.436  1.3588 79.440  1.1570 -7.004112      1.784600  
1 1 1 4  18 14 o 134.965 1.0317 183.371 2.5265  184.985 3.0045  179.473 4.6688  135.996 1.1046 133.934 1.7429 2.061310       2.063500  
1 1 1 4  18 15 o 92.532  0.8917 84.182  1.5142  82.057  1.8006  89.315  2.7981  90.577  0.9939 94.487  1.4807 -3.910774      1.783360  
1 1 1 4  18 16 o 133.500 1.0835 176.182 2.6604  172.985 3.1742  183.728 4.8773  131.503 1.2069 135.498 1.7998 -3.995300      2.166976  
1 1 1 4  18 17 o 85.242  0.7110 73.097  1.1800  74.562  1.5132  70.824  1.8847  86.340  0.8763 84.143  1.1200 2.197205       1.422044  
1 1 1 4  18 18 o 42.220  0.7533 17.832  0.6145  17.831  0.7749  17.833  1.0089  42.221  0.9176 42.220  1.1948 0.1945496E-02  1.506527  
1 1 1 4  18 19 o 138.250 1.0420 191.991 2.6323  193.051 3.1433  189.504 4.8161  138.912 1.1314 137.588 1.7502 1.324203       2.084030  
1 1 1 4  18 20 o 85.837  0.7243 73.853  1.2054  74.296  1.5297  73.127  1.9577  86.182  0.8875 85.492  1.1450 0.6895294      1.448625  
1 1 1 4  18 21 o 95.901  0.7552 92.056  1.4043  92.165  1.7806  91.877  2.2842  95.982  0.9276 95.819  1.1919 0.1632996      1.510344  
1 1 1 4  18 22 o 18.973  1.4613 3.9090  0.5082  4.6815  0.6480  2.6741  0.8192  21.623  1.4983 16.324  2.5093 5.299353       2.922632  
1 1 1 4  18 23 o 47.412  0.7539 22.648  0.6944  23.165  0.8879  21.834  1.1141  48.117  0.9227 46.707  1.1926 1.410477       1.507882  
1 1 1 4  18 24 f 70.421  0.7206 49.001  0.9740  47.489  1.2084  51.806  1.6458  68.895  0.8770 71.946  1.1437 -3.050835      1.441270  
1 1 1 4  18 25 o 102.747 0.9690 102.822 1.7923  99.285  2.0987  112.351 3.4452  99.602  1.0536 105.893 1.6267 -6.291664      1.938098  
1 1 1 4  18 26 o 35.022  1.0613 12.231  0.7005  12.122  0.8557  12.453  1.2196  34.796  1.2297 35.247  1.7300 -0.4512100     2.122512  
1 1 1 4  18 27 o 74.848  0.9035 56.156  1.3318  56.454  1.7404  55.736  2.0687  75.096  1.1588 74.600  1.3865 0.4966736      1.806964  
1 1 1 4  18 28 o 89.479  0.9856 79.959  1.7145  81.264  2.7827  79.160  2.1768  90.047  1.5451 88.910  1.2241 1.136673       1.971263  
1 1 1 4  18 29 o 11.381  2.5420 1.2511  0.6249  1.4988  1.0528  1.1163  0.7765  12.213  3.8585 10.549  3.3104 1.663838       5.083983  
1 1 1 4  18 30 o 34.886  0.9670 12.192  0.6745  12.039  0.9395  12.354  0.9688  34.661  1.3553 35.111  1.3796 -0.4499359     1.933951  
1 1 1 4  18 31 o 51.426  0.8016 26.494  0.8244  26.814  1.1756  26.184  1.1564  51.732  1.1362 51.120  1.1311 0.6113739      1.603241  
1 1 1 4  18 32 o 84.178  0.7729 70.941  1.3003  72.873  1.8794  69.167  1.8010  85.275  1.1020 83.081  1.0839 2.193764       1.545701  
1 1 1 4  18 33 o 25.751  1.2417 6.6903  0.6349  7.7093  0.9071  5.7114  0.8891  27.689  1.6380 23.814  1.8667 3.875866       2.483461  
1 1 1 4  18 34 o 31.293  1.0485 9.8527  0.6560  9.6854  0.9354  10.015  0.9201  31.028  1.5073 31.557  1.4578 -0.5289803     2.096978  
1 1 1 4  18 35 o 40.462  1.0347 16.483  0.8370  16.945  1.2047  16.051  1.1636  41.010  1.4688 39.915  1.4576 1.094410       2.069338  
1 1 1 4  18 36 o 35.684  0.9728 12.829  0.6940  12.509  0.9630  13.174  1.0009  35.225  1.3670 36.144  1.3846 -0.9196091     1.945687  
1 1 1 4  18 37 o 10.313  2.3378 1.1153  0.5484  0.9569  0.7629  1.2845  0.7888  9.7183  3.2930 10.907  3.3194 -1.189089      4.675691  
1 1 1 4  18 38 o 22.745  1.3157 5.3303  0.5964  5.7955  0.8396  4.8566  0.8473  23.779  1.7654 21.710  1.9514 2.069639       2.631465  
1 1 1 4  18 39 o 8.4159  2.3033 0.5847  0.5526  0.6515  0.7724  0.5147  0.7909  8.5880  3.2597 8.2438  3.2549 0.3441534      4.606514  
1 1 1 4  18 40 o 29.044  1.1053 8.6427  0.6384  7.4433  0.8764  9.9987  0.9318  26.870  1.6308 31.219  1.4924 -4.348976      2.210577  
1 1 1 4  18 41 o 14.055  2.0694 2.3000  0.5627  2.3246  0.7927  2.2750  0.7988  14.152  2.9007 13.958  2.9523 0.1938868      4.138818  
1 1 1 4  18 42 o 7.1477  2.1580 0.2432  0.5466  0.1238  0.7636  0.3687  0.7828  6.8400  2.9793 7.4555  3.1226 -0.6154542     4.315930  
1 1 1 4  18 43 o 8.8498  2.4378 0.8794  0.6513  1.2033  0.8031  0.2569  1.1131  9.7624  3.3753 7.9372  3.5183 1.825187       4.875546  
1 1 1 4  18 44 f 7.4590  2.4809 -0.4940 0.8072  0.8530  1.5765  -0.9726 0.9397  9.2646  4.1415 5.6535  2.7325 3.611068       4.961761  
1 1 1 4  18 45 o 6.4997  2.0983 -0.0134 0.6012  0.1433  0.9144  -0.1328 0.7979  6.8831  3.1121 6.1164  2.8155 0.7666874      4.196683  
1 1 1 4  19 0  o 41.620  1.0233 17.354  0.8507  17.354  0.8507  17.354  0.8507  41.620  1.0233 41.620  1.0233 0.000000       0.000000  
1 1 1 4  19 1  o 36.560  0.7827 13.380  0.5718  12.852  0.8138  13.895  0.8035  35.847  1.1351 37.274  1.0778 -1.426342      1.565305  
1 1 1 4  19 2  o 220.048 1.2819 484.134 5.6389  491.282 8.1240  477.490 7.8331  221.614 1.8329 218.482 1.7926 3.131500       2.563811  
1 1 1 4  19 3  o 258.261 1.4820 667.110 7.6528  660.496 10.681  674.089 10.971  256.947 2.0784 259.576 2.1132 -2.628540      2.963969  
1 1 1 4  19 4  o 224.443 1.3047 503.911 5.8564  505.524 8.3172  502.324 8.2476  224.799 1.8499 224.087 1.8403 0.7123413      2.609363  
1 1 1 4  19 5  o 176.552 1.1474 311.987 4.0144  313.240 5.3338  310.350 6.0970  176.964 1.5070 176.139 1.7307 0.8250580      2.294900  
1 1 1 4  19 6  o 56.989  0.7724 32.481  0.8803  32.234  1.2436  32.729  1.2463  56.772  1.0953 57.205  1.0893 -0.4338264     1.544743  
1 1 1 4  19 7  o 285.188 2.1137 811.712 11.731  824.500 18.986  803.814 14.920  286.968 3.3080 283.408 2.6322 3.560120       4.227437  
1 1 1 4  19 8  o 178.458 1.3880 319.501 4.8754  313.477 7.5647  323.780 6.3764  177.008 2.1368 179.908 1.7721 -2.899658      2.776047  
1 1 1 4  19 9  o 221.318 1.4008 488.739 6.1011  497.273 9.5569  482.868 7.9266  222.936 2.1434 219.700 1.8040 3.235474       2.801524  
1 1 1 4  19 10 f 147.814 1.0062 218.515 2.9401  218.762 4.5163  218.334 3.8731  147.883 1.5270 147.745 1.3108 0.1387634      2.012410  
1 1 1 4  19 11 o 65.460  0.7346 42.724  0.9408  42.228  1.2075  43.491  1.5009  64.979  0.9292 65.941  1.1381 -0.9625778     1.469183  
1 1 1 4  19 12 o 89.069  0.9832 79.345  1.7514  79.345  1.7514  ?       ?       89.069  0.9832 ?       ?      ?              ?         
1 1 1 4  19 13 o 352.002 2.3031 1241.39 16.213  1246.71 23.053  1236.18 22.807  352.746 3.2677 351.258 3.2465 1.487915       4.606256  
1 1 1 4  19 14 o 75.171  0.8947 56.799  1.3220  58.077  1.7284  54.997  2.0523  76.198  1.1341 74.145  1.3840 2.053085       1.789336  
1 1 1 4  19 15 o 60.606  0.8384 37.348  0.9538  38.574  1.1733  34.959  1.6379  62.101  0.9446 59.112  1.3854 2.989441       1.676826  
1 1 1 4  19 16 o 66.013  0.6787 43.868  0.8734  44.889  1.1233  42.307  1.3887  66.993  0.8384 65.033  1.0677 1.959534       1.357496  
1 1 1 4  19 17 o 169.497 1.0730 286.685 3.5020  284.489 4.3860  290.547 5.8168  168.621 1.3005 170.372 1.7071 -1.751373      2.146053  
1 1 1 4  19 18 o 130.170 0.8878 169.179 2.2303  168.184 2.8031  170.896 3.6817  129.659 1.0810 130.681 1.4086 -1.022430      1.775604  
1 1 1 4  19 19 o 117.599 0.8358 138.131 1.8969  137.452 2.3848  139.301 3.1298  117.215 1.0173 117.982 1.3264 -0.7678223     1.671556  
1 1 1 4  19 20 o 115.564 0.8262 134.003 1.8564  135.194 2.3685  132.107 2.9891  116.242 1.0188 114.887 1.3009 1.354301       1.652337  
1 1 1 4  19 21 o 72.390  0.7113 52.586  0.9979  53.058  1.2666  51.812  1.6202  72.825  0.8696 71.954  1.1259 0.8710709      1.422593  
1 1 1 4  19 22 o 53.187  0.7292 28.102  0.7479  27.551  0.9361  29.074  1.2438  52.476  0.8919 53.898  1.1538 -1.421741      1.458356  
1 1 1 4  19 23 o 60.302  0.7184 36.452  0.8417  36.663  1.0716  36.112  1.3598  60.535  0.8851 60.069  1.1318 0.4656181      1.436842  
1 1 1 4  19 24 o 89.476  0.7850 80.142  1.3860  80.193  1.8182  80.070  2.1414  89.517  1.0156 89.435  1.1972 0.8208466E-01  1.569918  
1 1 1 4  19 25 o 14.273  2.1691 2.1392  0.5798  2.2379  0.7090  1.9399  1.0072  14.927  2.3749 13.619  3.6305 1.307325       4.338262  
1 1 1 4  19 26 o 53.134  1.1403 28.599  1.0167  28.865  1.1601  27.719  2.1116  53.701  1.0801 52.566  2.0085 1.135357       2.280522  
1 1 1 4  19 27 o 71.981  0.9176 51.912  1.2440  51.948  1.5223  51.840  2.1584  72.038  1.0566 71.925  1.5005 0.1127396      1.835156  
1 1 1 4  19 28 o 62.466  0.8842 38.646  1.0483  40.463  1.8110  37.731  1.2856  63.542  1.4251 61.390  1.0471 2.152424       1.768388  
1 1 1 4  19 29 o 34.350  0.9664 11.823  0.6639  11.751  0.9322  11.897  0.9457  34.244  1.3611 34.456  1.3723 -0.2128067     1.932835  
1 1 1 4  19 30 o 38.874  0.9065 15.151  0.7046  14.848  0.9986  15.452  0.9944  38.485  1.2974 39.263  1.2663 -0.7776375     1.812975  
1 1 1 4  19 31 o 67.877  0.7579 46.127  1.0285  44.647  1.4326  47.701  1.4775  66.754  1.0731 68.999  1.0707 -2.245613      1.515837  
1 1 1 4  19 32 o 10.954  2.1742 1.1350  0.5771  0.1167  0.8163  2.1525  0.8160  7.6191  3.1898 14.289  2.9554 -6.670183      4.348450  
1 1 1 4  19 33 o 9.7328  2.2606 0.7676  0.5773  -0.0427 0.8139  1.5880  0.8190  7.2334  3.1121 12.232  3.2796 -4.998874      4.521195  
1 1 1 4  19 34 o 40.009  0.9933 16.192  0.7834  15.600  1.2026  16.629  1.0325  39.346  1.5283 40.671  1.2693 -1.324482      1.986664  
1 1 1 4  19 35 o 8.1866  2.3738 0.1721  0.6481  0.6855  0.9188  -0.3364 0.9145  9.3323  3.5515 7.0408  3.1507 2.291582       4.747598  
1 1 1 4  19 36 o 33.850  0.9844 11.574  0.6663  11.622  0.9327  11.524  0.9521  33.926  1.3746 33.773  1.4095 0.1528740      1.968813  
1 1 1 4  19 37 o 24.760  1.2318 6.2683  0.6097  5.9984  0.8509  6.5530  0.8740  24.208  1.7576 25.313  1.7265 -1.104582      2.463674  
1 1 1 4  19 38 o 32.145  1.0293 10.509  0.6611  9.9421  0.9152  11.128  0.9560  31.236  1.4651 33.054  1.4461 -1.818224      2.058547  
1 1 1 4  19 39 o 40.696  0.9125 16.847  0.7426  16.822  1.0417  16.872  1.0590  40.671  1.2806 40.720  1.3004 -0.4933929E-01 1.825074  
1 1 1 4  19 40 o 9.9726  2.3480 1.1612  0.5515  1.2963  0.7679  1.0173  0.7926  10.450  3.2946 9.4954  3.3463 0.9543762      4.695992  
1 1 1 4  19 41 o 11.033  2.2860 1.4720  0.5625  0.9579  0.7989  1.9774  0.7921  9.2265  3.3488 12.839  3.1127 -3.612499      4.572021  
1 1 1 4  19 42 o 24.838  1.5394 6.7772  0.7197  6.8758  0.8882  6.5889  1.2282  25.479  1.7430 24.196  2.5380 1.282587       3.078855  
1 1 1 4  19 43 o 5.6079  1.9315 -1.1536 0.6926  -1.4210 1.0773  -0.9652 0.9043  5.6886  2.7888 5.5272  2.6730 0.1614370      3.862981  
1 1 1 4  19 44 o 16.019  2.4349 3.7130  0.7705  2.6244  1.1860  4.5078  1.0135  12.712  4.1036 19.326  2.6220 -6.613810      4.869712  
1 1 1 4  19 45 o 8.5593  2.3221 1.0450  0.5584  1.1238  0.7778  0.9612  0.8023  8.8030  3.2881 8.3156  3.2798 0.4874554      4.644199  
1 1 1 4  20 0  o 325.287 2.6052 1058.72 16.946  1058.72 16.946  1058.72 16.946  325.287 2.6052 325.287 2.6052 0.000000       0.000000  
1 1 1 4  20 1  o 64.137  0.7241 41.429  0.9209  43.921  1.2479  38.449  1.3647  66.270  0.9415 62.003  1.1005 4.266300       1.448277  
1 1 1 4  20 2  o 277.098 1.5839 767.986 8.7746  759.078 12.211  777.498 12.617  275.439 2.2166 278.758 2.2632 -3.318695      3.167844  
1 1 1 4  20 3  o 192.168 1.1411 369.245 4.3838  364.562 6.0974  374.257 6.3072  190.908 1.5969 193.429 1.6304 -2.520569      2.282168  
1 1 1 4  20 4  o 76.230  0.7832 58.061  1.1929  59.317  1.7336  56.931  1.6439  77.012  1.1256 75.447  1.0895 1.564812       1.566459  
1 1 1 4  20 5  o 102.074 0.9732 103.318 1.9112  107.448 3.1999  101.028 2.3830  103.643 1.5437 100.505 1.1855 3.137939       1.946393  
1 1 1 4  20 6  o 109.850 1.0030 120.649 2.1453  120.926 3.4561  120.475 2.7363  109.950 1.5717 109.751 1.2466 0.1987991      2.006040  
1 1 1 4  20 7  f 174.363 1.0580 303.918 3.6868  308.959 5.3345  299.309 5.1012  175.745 1.5177 172.980 1.4745 2.764862       2.116016  
1 1 1 4  20 8  f 187.648 1.2155 351.871 4.5001  349.877 5.8909  354.666 6.9734  187.016 1.5750 188.279 1.8519 -1.262543      2.431060  
1 1 1 4  20 9  o 84.754  0.7536 71.680  1.2538  70.995  1.6208  72.701  1.9785  84.252  0.9619 85.256  1.1604 -1.003166      1.507188  
1 1 1 4  20 10 o 122.053 0.8883 149.234 2.1449  150.579 2.8394  147.445 3.2734  122.697 1.1571 121.408 1.3481 1.288872       1.776565  
1 1 1 4  20 11 o 162.068 1.0839 262.451 3.4660  264.753 5.3705  260.808 4.5374  162.671 1.6507 161.466 1.4051 1.205139       2.167737  
1 1 1 4  20 12 o 151.596 1.1095 229.933 3.3640  230.097 4.7506  229.768 4.7643  151.650 1.5663 151.541 1.5720 0.1089172      2.219079  
1 1 1 4  20 13 o 94.608  0.8542 89.422  1.6145  87.164  2.2220  91.947  2.3498  93.346  1.1902 95.871  1.2255 -2.525902      1.708307  
1 1 1 4  20 14 f 100.204 0.8113 100.698 1.6097  102.317 2.1404  98.591  2.4424  101.136 1.0582 99.272  1.2301 1.863731       1.622657  
1 1 1 4  20 15 o 155.227 0.9714 241.094 3.0156  240.258 4.2479  241.944 4.2817  154.956 1.3707 155.498 1.3768 -0.5425720     1.942748  
1 1 1 4  20 16 o 184.817 1.1494 341.589 4.1063  340.745 5.1774  343.021 6.7419  184.530 1.4029 185.103 1.8211 -0.5726318     2.298805  
1 1 1 4  20 17 o 57.703  0.9525 33.307  1.0993  33.307  1.0993  ?       ?       57.703  0.9525 ?       ?      ?              ?         
1 1 1 4  20 18 o 105.284 0.7864 111.017 1.6068  111.359 2.0410  110.460 2.6058  105.504 0.9673 105.063 1.2401 0.4414902      1.572733  
1 1 1 4  20 19 f 227.562 1.3797 519.161 6.0858  519.906 7.7125  517.932 9.9071  227.837 1.6926 227.287 2.1794 0.5497894      2.759463  
1 1 1 4  20 20 o 51.385  0.9517 26.613  0.9625  27.534  1.2663  25.353  1.4812  52.450  1.2071 50.320  1.4718 2.130074       1.903470  
1 1 1 4  20 21 o 48.753  0.7448 23.891  0.7040  24.226  0.8955  23.349  1.1392  49.207  0.9100 48.299  1.1794 0.9079933      1.489597  
1 1 1 4  20 22 o 53.442  0.7385 28.516  0.7638  28.326  0.9637  28.836  1.2526  53.209  0.9056 53.676  1.1668 -0.4670410     1.477001  
1 1 1 4  20 23 o 65.802  0.7482 43.406  0.9723  43.785  1.2808  42.891  1.4937  66.146  0.9682 65.459  1.1409 0.6878128      1.496367  
1 1 1 4  20 24 o 26.820  1.2622 7.5721  0.6280  8.3488  0.7814  6.1550  1.0555  28.874  1.3532 24.765  2.1310 4.108248       2.524339  
1 1 1 4  20 25 o 51.947  0.9575 26.840  0.9218  26.539  1.1085  27.513  1.6599  51.493  1.0763 52.401  1.5839 -0.9079437     1.914982  
1 1 1 4  20 26 o 83.467  0.9217 70.017  1.4533  70.515  1.7866  69.044  2.4988  83.929  1.0643 83.005  1.5052 0.9238281      1.843498  
1 1 1 4  20 27 o 84.544  0.9757 71.588  1.6115  71.770  2.5727  71.471  2.0673  84.614  1.5202 84.474  1.2236 0.1404419      1.951486  
1 1 1 4  20 28 o 51.210  0.8630 26.005  0.8736  24.654  1.1391  27.935  1.3614  49.616  1.1479 52.805  1.2891 -3.189106      1.726098  
1 1 1 4  20 29 o 43.970  0.8445 19.376  0.7422  20.233  1.0540  18.533  1.0452  44.936  1.1728 43.003  1.2153 1.932938       1.688902  
1 1 1 4  20 30 o 42.383  0.8624 18.005  0.7310  17.774  1.0267  18.242  1.0410  42.108  1.2192 42.659  1.2202 -0.5510750     1.724873  
1 1 1 4  20 31 o 23.302  1.3236 5.4839  0.6149  5.0575  0.8780  5.8945  0.8615  22.403  1.9595 24.202  1.7799 -1.798998      2.647215  
1 1 1 4  20 32 o 27.708  1.1353 7.7226  0.6290  7.4974  0.8879  7.9494  0.8911  27.300  1.6262 28.115  1.5847 -0.8150616     2.270671  
1 1 1 4  20 33 o 22.270  1.3848 5.0372  0.6101  4.1375  0.8521  5.9833  0.8738  20.201  2.1091 24.339  1.7952 -4.137655      2.769640  
1 1 1 4  20 34 o 34.546  1.1183 12.053  0.7726  12.060  1.1006  12.046  1.0847  34.554  1.5926 34.538  1.5703 0.1580048E-01  2.236610  
1 1 1 4  20 35 o 15.608  2.0487 2.6828  0.6089  3.3891  0.8294  1.8571  0.8968  18.185  2.2805 13.031  3.4041 5.154151       4.097406  
1 1 1 4  20 36 f 6.1045  1.9696 -0.4371 0.5376  -0.2222 0.7626  -0.6494 0.7581  6.4853  2.8903 5.7237  2.6764 0.7616167      3.939173  
1 1 1 4  20 37 o 13.838  2.0508 2.1154  0.5493  2.1298  0.7661  2.1002  0.7880  13.909  2.8523 13.767  2.9475 0.1420040      4.101595  
1 1 1 4  20 38 o 27.543  1.1487 7.7743  0.6325  7.5625  0.8772  8.0036  0.9128  27.157  1.6150 27.930  1.6340 -0.7725677     2.297473  
1 1 1 4  20 39 o 30.519  1.0969 9.5868  0.6686  8.9644  0.9203  10.282  0.9729  29.466  1.5616 31.571  1.5408 -2.105061      2.193781  
1 1 1 4  20 40 o 16.373  1.8476 3.0008  0.5786  2.3161  0.8001  3.7515  0.8377  14.103  2.9337 18.643  2.2468 -4.539766      3.695233  
1 1 1 4  20 41 o 22.513  1.5191 5.6273  0.6637  6.1590  0.8728  4.8985  1.0219  24.064  1.8136 20.961  2.4376 3.102806       3.038213  
1 1 1 4  20 42 o 6.8013  2.1488 -0.0630 0.6355  0.4667  0.7896  -1.0374 1.0708  7.5396  3.1456 6.0631  2.9281 1.476526       4.297520  
1 1 1 4  20 43 o 21.975  2.4066 5.9349  0.9023  7.1094  1.7748  5.5255  1.0478  22.045  4.1769 21.904  2.3918 0.1417274      4.813232  
1 1 1 4  20 44 o 19.684  1.6903 4.5455  0.6617  5.2146  0.9928  4.0104  0.8877  21.009  2.3627 18.358  2.4178 2.651094       3.380506  
1 1 1 4  21 0  o 147.824 1.3158 218.597 3.8895  218.597 3.8895  218.597 3.8895  147.824 1.3158 147.824 1.3158 0.000000       0.000000  
1 1 1 4  21 1  o 144.793 1.0612 209.706 3.0728  210.582 4.3717  208.851 4.3199  145.091 1.5065 144.494 1.4948 0.5970612      2.122311  
1 1 1 4  21 2  o 185.843 1.4559 343.191 5.2309  354.820 8.6453  336.474 6.5699  188.296 2.2957 183.391 1.7912 4.905685       2.911798  
1 1 1 4  21 3  o 115.322 1.0391 132.787 2.3321  134.097 3.7685  131.975 2.9688  115.778 1.6275 114.866 1.2923 0.9116211      2.078153  
1 1 1 4  21 4  o 286.153 2.1247 817.525 11.833  809.563 15.051  830.408 19.146  284.378 2.6463 287.928 3.3247 -3.550171      4.249323  
1 1 1 4  21 5  o 192.013 1.3241 368.812 5.0834  365.603 7.0962  372.194 7.2856  191.156 1.8561 192.870 1.8887 -1.713440      2.648117  
1 1 1 4  21 6  o 183.842 1.1989 337.423 4.3423  334.067 5.6587  342.229 6.7720  182.739 1.5483 184.944 1.8308 -2.204361      2.397747  
1 1 1 4  21 7  o 98.273  0.7955 96.348  1.5370  95.266  1.9928  97.937  2.4148  97.595  1.0210 98.951  1.2202 -1.355179      1.590991  
1 1 1 4  21 8  o 166.810 1.0214 278.207 3.4056  282.684 4.9159  274.075 4.7223  168.099 1.4622 165.521 1.4265 2.577835       2.042784  
1 1 1 4  21 9  o 160.611 1.0744 258.520 3.4270  254.228 5.1380  261.960 4.5997  159.403 1.6116 161.818 1.4212 -2.415207      2.148797  
1 1 1 4  21 10 o 174.702 1.2355 305.289 4.3151  309.819 6.2064  301.049 6.0036  175.955 1.7636 173.449 1.7307 2.506042       2.470954  
1 1 1 4  21 11 o 219.200 1.4939 480.996 6.5488  483.892 9.3265  478.180 9.1978  219.849 2.1211 218.550 2.1043 1.299484       2.987818  
1 1 1 4  21 12 f 145.834 1.0814 212.819 3.1542  213.030 4.4570  212.608 4.4643  145.906 1.5273 145.762 1.5314 0.1447449      2.162851  
1 1 1 4  21 13 o 92.589  0.7236 85.638  1.3387  88.474  1.9444  83.081  1.8458  94.045  1.0337 91.134  1.0127 2.910713       1.447126  
1 1 1 4  21 14 o 144.514 0.9252 208.931 2.6737  207.229 3.7400  210.711 3.8238  143.913 1.2994 145.116 1.3175 -1.202789      1.850459  
1 1 1 4  21 15 o 131.767 0.8714 173.627 2.2952  170.925 3.1859  176.542 3.3093  130.703 1.2188 132.831 1.2457 -2.128342      1.742718  
1 1 1 4  21 16 o 138.643 0.9041 192.348 2.5070  193.412 3.5598  191.300 3.5313  139.024 1.2803 138.263 1.2770 0.7610016      1.808279  
1 1 1 4  21 17 o 101.414 0.7787 102.482 1.5178  101.378 1.8950  104.459 2.5352  100.664 0.9412 102.164 1.2408 -1.500717      1.557368  
1 1 1 4  21 18 o 51.506  0.7272 26.398  0.7255  25.967  0.9146  27.128  1.1916  50.947  0.8976 52.065  1.1444 -1.118622      1.454399  
1 1 1 4  21 19 o 42.185  0.9803 18.366  0.7728  19.508  0.9550  16.200  1.3153  44.152  1.0815 40.217  1.6353 3.934536       1.960552  
1 1 1 4  21 20 o 129.013 0.8890 167.432 2.2431  170.682 2.8996  162.590 3.5397  130.594 1.1102 127.432 1.3888 3.161514       1.778015  
1 1 1 4  21 21 o 59.561  0.7291 35.413  0.8412  35.154  1.0625  35.848  1.3768  59.275  0.8962 59.848  1.1503 -0.5726357     1.458215  
1 1 1 4  21 22 o 17.561  1.7219 3.0481  0.5726  2.9474  0.6991  3.2532  0.9981  17.140  2.0393 17.982  2.7751 -0.8421955     3.443816  
1 1 1 4  21 23 o 51.919  0.8667 27.187  0.8523  27.623  1.0531  26.359  1.4512  52.537  1.0023 51.301  1.4144 1.236202       1.733490  
1 1 1 4  21 24 o 46.077  1.1202 21.253  1.0323  21.253  1.0323  ?       ?       46.077  1.1202 ?       ?      ?              ?         
1 1 1 4  21 25 o 63.289  0.9029 39.811  1.0789  39.207  1.3184  41.034  1.8773  62.584  1.0533 63.994  1.4667 -1.410694      1.805766  
1 1 1 4  21 26 o 77.075  0.8102 59.514  1.2418  59.731  1.6716  59.248  1.8551  77.237  1.0821 76.913  1.2060 0.3244171      1.620305  
1 1 1 4  21 27 f 38.267  1.1692 14.876  0.8834  16.503  1.2041  12.979  1.2999  40.574  1.4838 35.961  1.8074 4.612568       2.338464  
1 1 1 4  21 28 o 26.418  1.2435 6.8906  0.6386  6.5291  0.8038  7.5096  1.0518  25.506  1.5756 27.331  1.9241 -1.824379      2.486964  
1 1 1 4  21 29 o 51.340  0.9335 26.433  0.9585  26.515  1.3568  26.350  1.3543  51.420  1.3193 51.260  1.3210 0.1602783      1.866993  
1 1 1 4  21 30 o 46.626  0.8372 21.803  0.7805  22.360  1.1051  21.248  1.1026  47.223  1.1701 46.030  1.1978 1.193077       1.674408  
1 1 1 4  21 31 o 26.545  1.1897 7.0867  0.6314  6.9035  0.8830  7.2785  0.9034  26.193  1.6855 26.896  1.6793 -0.7027111     2.379325  
1 1 1 4  21 32 o 17.921  1.6311 3.2613  0.5844  3.2025  0.8119  3.3246  0.8417  17.756  2.2864 18.086  2.3268 -0.3302116     3.262130  
1 1 1 4  21 33 o 39.604  0.9045 15.780  0.7164  15.952  1.0229  15.615  1.0036  39.815  1.2846 39.394  1.2738 0.4212379      1.809071  
1 1 1 4  21 34 o 12.806  2.3105 1.7591  0.6349  0.8784  0.8874  2.6826  0.9088  9.7841  3.5315 15.827  2.9802 -6.043230      4.620938  
1 1 1 4  21 35 o 23.448  1.2496 5.6144  0.5854  5.7715  0.8184  5.4496  0.8378  23.797  1.7195 23.099  1.8136 0.6976452      2.499135  
1 1 1 4  21 36 o 25.893  1.1598 6.8519  0.5996  7.3686  0.8549  6.3516  0.8412  26.870  1.5908 24.915  1.6881 1.954897       2.319587  
1 1 1 4  21 37 o 26.635  1.1601 7.2845  0.6170  7.7032  0.8682  6.8574  0.8769  27.432  1.5825 25.838  1.6968 1.594288       2.320250  
1 1 1 4  21 38 o 9.1354  2.3079 0.8557  0.5460  1.1430  0.7578  0.5456  0.7875  10.061  3.2819 8.2096  3.2458 1.851653       4.615836  
1 1 1 4  21 39 o 21.647  1.3872 4.9765  0.5997  5.1567  0.8369  4.7864  0.8596  22.093  1.8941 21.202  2.0272 0.8903332      2.774396  
1 1 1 4  21 40 o 6.6373  2.0872 -0.0274 0.5584  0.1232  0.7826  -0.1835 0.7969  6.9086  3.0126 6.3660  2.8897 0.5426183      4.174491  
1 1 1 4  21 41 o 10.800  2.3848 1.5728  0.6375  2.0907  0.7971  0.6531  1.0622  13.000  3.1041 8.6002  3.6213 4.399355       4.769607  
1 1 1 4  21 42 f 14.383  2.4349 2.8111  0.6793  2.5487  1.1264  2.9610  0.8515  13.183  3.9578 15.583  2.8373 -2.399956      4.869739  
1 1 1 4  21 43 o 12.290  2.7513 2.3811  0.7574  2.3536  1.1895  2.3998  0.9822  11.859  4.1072 12.721  3.6621 -0.8615627     5.502700  
1 1 1 4  22 0  o 67.529  1.3945 45.668  1.8816  45.668  1.8816  45.668  1.8816  67.529  1.3945 67.529  1.3945 0.000000       0.000000  
1 1 1 4  22 1  o 56.999  1.0105 32.501  1.1519  32.469  1.6228  32.533  1.6354  56.971  1.4242 57.027  1.4339 -0.5555344E-01 2.020998  
1 1 1 4  22 2  o 151.869 1.3655 230.800 4.1475  231.344 5.8777  230.260 5.8532  152.048 1.9329 151.691 1.9293 0.3563385      2.730967  
1 1 1 4  22 3  o 138.548 1.1651 192.306 3.1648  193.336 4.0953  190.778 4.9867  139.017 1.4730 138.080 1.8057 0.9369202      2.330296  
1 1 1 4  22 4  o 44.752  0.8600 20.021  0.7695  20.653  1.1032  19.422  1.0738  45.439  1.2139 44.065  1.2184 1.374485       1.719933  
1 1 1 4  22 5  f 179.460 1.2572 322.216 4.5116  325.053 6.4496  319.498 6.3133  180.233 1.7892 178.688 1.7666 1.545227       2.514386  
1 1 1 4  22 6  o 147.790 1.0890 218.479 3.2182  216.219 4.4934  220.860 4.6113  147.006 1.5283 148.574 1.5518 -1.568085      2.178052  
1 1 1 4  22 7  o 72.983  0.7916 53.280  1.1554  53.492  1.6412  53.071  1.6269  73.127  1.1221 72.839  1.1168 0.2882614      1.583166  
1 1 1 4  22 8  o 77.903  0.8057 60.612  1.2541  58.652  1.7263  62.802  1.8248  76.572  1.1273 79.234  1.1515 -2.662170      1.611425  
1 1 1 4  22 9  o 129.160 0.9965 166.911 2.5741  166.352 3.6247  167.479 3.6561  128.942 1.4055 129.377 1.4130 -0.4356689     1.993002  
1 1 1 4  22 10 o 120.357 0.9556 144.927 2.3000  143.934 3.2269  145.952 3.2791  119.939 1.3452 120.776 1.3575 -0.8368912     1.911121  
1 1 1 4  22 11 o 136.264 0.8869 185.686 2.4159  188.584 3.4790  182.988 3.3573  137.290 1.2670 135.239 1.2412 2.050980       1.773720  
1 1 1 4  22 12 o 57.998  0.6891 33.632  0.7992  34.527  1.1449  32.782  1.1161  58.750  0.9744 57.246  0.9748 1.503326       1.378255  
1 1 1 4  22 13 o 137.733 0.8960 189.795 2.4680  188.424 3.4599  191.215 3.5216  137.227 1.2606 138.239 1.2737 -1.011795      1.792092  
1 1 1 4  22 14 o 94.538  0.7349 89.405  1.3895  90.326  1.9788  88.509  1.9516  95.018  1.0413 94.058  1.0375 0.9606934      1.469893  
1 1 1 4  22 15 o 105.578 0.7707 111.518 1.6273  112.869 2.3195  110.207 2.2836  106.208 1.0920 104.949 1.0880 1.259781       1.541450  
1 1 1 4  22 16 o 20.037  1.3063 4.0169  0.5205  3.4620  0.7199  4.6249  0.7535  18.587  1.9367 21.487  1.7535 -2.900190      2.612555  
1 1 1 4  22 17 f 94.454  0.7551 89.674  1.3903  91.109  1.7848  87.459  2.2172  95.427  0.9352 93.481  1.1859 1.945595       1.510274  
1 1 1 4  22 18 o 59.018  0.7155 34.595  0.8143  33.901  1.0190  35.820  1.3547  58.210  0.8752 59.826  1.1322 -1.615608      1.431047  
1 1 1 4  22 19 o 92.675  0.7579 86.085  1.3626  86.514  1.7304  85.386  2.2105  92.987  0.9305 92.363  1.1966 0.6246262      1.515816  
1 1 1 4  22 20 f 108.808 0.9977 117.198 2.0000  115.125 2.3897  122.046 3.6542  107.249 1.1141 110.367 1.6555 -3.118050      1.995434  
1 1 1 4  22 21 o 94.407  0.9020 88.713  1.5975  87.733  1.9419  90.765  2.8100  93.626  1.0371 95.188  1.4760 -1.562286      1.803919  
1 1 1 4  22 22 o 78.229  0.9042 61.538  1.4001  63.264  1.8661  59.315  2.1177  79.497  1.1737 76.961  1.3758 2.535690       1.808460  
1 1 1 4  22 23 o 36.725  1.1023 13.654  0.7628  13.942  0.9389  13.096  1.3084  37.313  1.2582 36.136  1.8104 1.176395       2.204673  
1 1 1 4  22 24 o 21.470  1.6767 4.7310  0.6719  4.9216  0.8242  4.3533  1.1601  22.150  1.8604 20.791  2.7899 1.359041       3.353335  
1 1 1 4  22 25 o 37.673  0.9419 14.317  0.6933  14.691  0.8961  13.759  1.0941  38.299  1.1699 37.047  1.4766 1.251415       1.883886  
1 1 1 4  22 26 o 62.816  0.8902 39.536  1.1181  39.117  1.5918  39.943  1.5709  62.487  1.2737 63.146  1.2439 -0.6592903     1.780342  
1 1 1 4  22 27 o 48.603  0.8609 23.843  0.8113  24.391  1.0346  22.967  1.3075  49.347  1.0482 47.859  1.3660 1.488338       1.721884  
1 1 1 4  22 28 o 40.511  0.9431 16.437  0.7435  16.361  0.9470  16.558  1.2006  40.404  1.1719 40.619  1.4779 -0.2148705     1.886147  
1 1 1 4  22 29 o 36.721  1.0041 13.505  0.7143  13.403  0.9026  13.675  1.1685  36.555  1.2346 36.888  1.5838 -0.3331299     2.008167  
1 1 1 4  22 30 o 52.823  0.8487 27.998  0.8898  27.919  1.3426  28.060  1.1884  52.746  1.2727 52.900  1.1232 -0.1541252     1.697438  
1 1 1 4  22 31 o 18.903  1.5777 3.6260  0.5964  3.6267  0.8422  3.6252  0.8448  18.905  2.2273 18.900  2.2350 0.4856110E-02  3.155350  
1 1 1 4  22 32 o 37.826  0.9199 14.391  0.6957  14.873  0.9955  13.932  0.9726  38.445  1.2948 37.207  1.3070 1.237923       1.839723  
1 1 1 4  22 33 f 12.019  2.4443 1.5266  0.6298  2.0064  0.9288  1.1183  0.8569  13.554  3.4234 10.485  3.4899 3.068903       4.888688  
1 1 1 4  22 34 o 11.564  2.3909 1.4374  0.6167  0.8605  0.8706  2.0186  0.8738  9.6067  3.4948 13.521  3.2638 -3.913904      4.781832  
1 1 1 4  22 35 o 34.522  0.9534 12.094  0.6578  12.192  0.9151  11.989  0.9461  34.677  1.3195 34.366  1.3765 0.3107300      1.906791  
1 1 1 4  22 36 o 13.916  2.0023 2.1301  0.5471  2.5929  0.7765  1.6738  0.7709  15.665  2.4783 12.168  3.1457 3.496856       4.004658  
1 1 1 4  22 37 o 30.793  1.0416 9.7080  0.6414  9.6783  0.9026  9.7382  0.9118  30.748  1.4677 30.838  1.4783 -0.8989906E-01 2.083157  
1 1 1 4  22 38 o 37.097  0.9643 14.156  0.7150  14.894  1.0184  13.439  1.0040  38.071  1.3375 36.124  1.3896 1.946651       1.928690  
1 1 1 4  22 39 o 26.740  1.1744 7.4905  0.6273  7.0098  0.8789  7.9897  0.8956  25.836  1.7009 27.644  1.6198 -1.808424      2.348791  
1 1 1 4  22 40 o 9.3670  2.5262 0.9688  0.6325  0.8011  0.7821  1.2858  1.0755  8.5874  3.2741 10.147  3.8479 -1.559240      5.052361  
1 1 1 4  22 41 o 24.067  1.3873 6.3702  0.6637  6.4297  0.8956  6.2979  0.9885  24.321  1.8412 23.813  2.0756 0.5072651      2.774603  
1 1 1 4  22 42 o 15.325  2.9577 3.5076  0.8543  4.3911  1.6994  3.2089  0.9882  15.200  4.9126 15.450  3.2952 -0.2502975     5.915417  
1 1 1 4  22 43 o 6.4030  2.0452 -0.0833 0.6029  -0.9435 0.9055  0.6017  0.8081  5.3568  2.6109 7.4491  3.1487 -2.092359      4.090353  
1 1 1 4  23 0  o 17.723  2.3310 3.2022  0.8227  3.2022  0.8227  3.2022  0.8227  17.723  2.3310 17.723  2.3310 0.000000       0.000000  
1 1 1 4  23 1  o 124.990 0.9684 156.300 2.4207  156.318 3.4211  156.282 3.4258  124.997 1.3685 124.983 1.3705 0.1471710E-01  1.936744  
1 1 1 4  23 2  o 13.297  2.1754 1.8404  0.5685  1.5674  0.7915  2.1315  0.8172  12.276  3.1937 14.319  2.9545 -2.043096      4.350764  
1 1 1 4  23 3  o 79.026  0.8038 62.391  1.2696  64.633  1.8384  60.348  1.7553  80.380  1.1436 77.671  1.1299 2.709625       1.607663  
1 1 1 4  23 4  o 74.847  0.8590 56.421  1.2074  57.160  1.4778  54.938  2.0939  75.594  0.9774 74.100  1.4129 1.494347       1.718043  
1 1 1 4  23 5  o 52.735  0.8698 28.162  0.8615  28.844  1.0579  26.818  1.4845  53.699  0.9851 51.770  1.4337 1.928844       1.739513  
1 1 1 4  23 6  o 108.259 0.9654 115.857 1.9252  113.718 2.2996  120.871 3.5204  106.620 1.0784 109.898 1.6017 -3.278503      1.930869  
1 1 1 4  23 7  o 18.786  1.6505 3.4719  0.5730  3.3743  0.6847  3.6999  1.0466  18.359  1.8647 19.212  2.7238 -0.8531570     3.300932  
1 1 1 4  23 8  o 85.886  0.7016 73.784  1.2050  73.418  1.6938  74.158  1.7146  85.671  0.9886 86.101  0.9957 -0.4302826     1.403111  
1 1 1 4  23 9  o 39.378  0.7714 15.490  0.6069  14.619  0.8417  16.433  0.8760  38.226  1.1009 40.530  1.0808 -2.303185      1.542727  
1 1 1 4  23 10 o 62.789  0.6743 39.395  0.8463  40.846  1.2209  38.053  1.1741  63.900  0.9553 61.677  0.9518 2.223560       1.348543  
1 1 1 4  23 11 o 85.902  0.7079 73.817  1.2163  74.329  1.7275  73.314  1.7127  86.197  1.0020 85.607  1.0003 0.5901184      1.415898  
1 1 1 4  23 12 o 57.809  0.7343 33.259  0.8405  34.635  1.2945  32.256  1.1050  58.836  1.1001 56.782  0.9731 2.053761       1.468673  
1 1 1 4  23 13 o 55.622  0.6972 30.953  0.7756  31.111  1.0971  30.796  1.0966  55.763  0.9837 55.480  0.9883 0.2835693      1.394382  
1 1 1 4  23 14 o 22.169  1.1718 4.9203  0.5186  4.5281  0.7246  5.3323  0.7426  21.262  1.7039 23.075  1.6092 -1.812935      2.343684  
1 1 1 4  23 15 o 89.186  0.7263 79.586  1.2954  80.234  1.8390  78.948  1.8252  89.546  1.0268 88.825  1.0274 0.7208328      1.452548  
1 1 1 4  23 16 o 71.048  0.6994 50.457  0.9933  52.022  1.4352  49.019  1.3761  72.104  0.9952 69.992  0.9830 2.111504       1.398859  
1 1 1 4  23 17 o 25.563  1.0852 6.5118  0.5531  5.8619  0.7550  7.2649  0.8127  24.193  1.5604 26.934  1.5087 -2.741444      2.170435  
1 1 1 4  23 18 o 89.636  0.7884 80.419  1.4006  80.458  1.8605  80.367  2.1278  89.666  1.0374 89.605  1.1873 0.6095886E-01  1.576720  
1 1 1 4  23 19 o 79.482  0.9408 63.945  1.4704  67.608  1.9449  59.059  2.2465  82.179  1.1833 76.786  1.4628 5.393265       1.881504  
1 1 1 4  23 20 o 97.145  0.9128 94.102  1.6721  93.329  2.0439  95.668  2.9076  96.565  1.0583 97.726  1.4877 -1.161003      1.825676  
1 1 1 4  23 21 o 79.652  0.8451 63.576  1.2368  63.669  1.4815  63.361  2.2467  79.766  0.9286 79.539  1.4124 0.2277908      1.690300  
1 1 1 4  23 22 o 27.286  1.3415 7.4756  0.6869  7.4860  0.8379  7.4542  1.1996  27.331  1.5329 27.241  2.2019 0.8968163E-01  2.682913  
1 1 1 4  23 23 o 11.821  2.4328 1.5198  0.6419  1.9792  0.7853  0.5947  1.1144  13.751  2.9412 9.8913  3.8760 3.859415       4.865573  
1 1 1 4  23 24 o 73.385  0.7664 54.057  1.0956  54.508  1.4024  53.351  1.7553  73.790  0.9502 72.979  1.2026 0.8106308      1.532719  
1 1 1 4  23 25 o 8.9477  2.4764 0.4906  0.6430  0.4901  0.9118  0.4911  0.9068  8.9549  3.5065 8.9405  3.4978 0.1442909E-01  4.952798  
1 1 1 4  23 26 o 74.201  0.8187 55.035  1.1969  54.405  1.5593  55.937  1.8673  73.698  1.0579 74.703  1.2498 -1.005669      1.637453  
1 1 1 4  23 27 o 58.673  0.8167 34.710  0.9319  35.430  1.1934  33.585  1.4918  59.473  1.0033 57.872  1.2889 1.601002       1.633340  
1 1 1 4  23 28 o 57.393  0.8171 33.249  0.9126  34.029  1.1706  32.040  1.4570  58.275  1.0044 56.510  1.2892 1.765774       1.634252  
1 1 1 4  23 29 o 29.402  1.1673 8.5957  0.6714  8.2379  0.8561  9.1673  1.0821  28.632  1.4950 30.172  1.7932 -1.539858      2.334626  
1 1 1 4  23 30 o 83.911  0.7726 70.640  1.2963  69.804  1.8084  71.522  1.8591  83.403  1.0841 84.419  1.1011 -1.015526      1.545229  
1 1 1 4  23 31 o 46.062  0.8288 21.322  0.7635  21.052  1.0712  21.600  1.0884  45.766  1.1704 46.357  1.1740 -0.5909348     1.657682  
1 1 1 4  23 32 o 32.276  1.1020 10.608  0.7004  10.046  1.0728  11.025  0.9247  31.491  1.7033 33.060  1.3986 -1.568451      2.203920  
1 1 1 4  23 33 o 33.441  1.1159 11.304  0.7445  12.465  1.0877  10.281  1.0213  35.057  1.5513 31.824  1.6045 3.233685       2.231807  
1 1 1 4  23 34 f 7.2697  2.0956 0.0810  0.5254  0.7089  0.7384  -0.5628 0.7476  8.7469  3.2149 5.7925  2.6889 2.954434       4.191181  
1 1 1 4  23 35 o 15.514  1.8632 2.6395  0.5462  3.5856  0.7840  1.7472  0.7613  18.564  2.1115 12.463  3.0704 6.100998       3.726337  
1 1 1 4  23 36 o 8.3697  2.2285 0.5846  0.5272  0.9643  0.7487  0.2112  0.7425  9.4949  3.2613 7.2445  3.0380 2.250411       4.457061  
1 1 1 4  23 37 o 23.217  1.2900 5.6643  0.5977  6.0628  0.8444  5.2640  0.8462  24.079  1.7534 22.356  1.8926 1.722744       2.579955  
1 1 1 4  23 38 o 47.416  0.8600 23.007  0.8153  22.442  1.1335  23.613  1.1734  46.818  1.2105 48.013  1.2220 -1.194630      1.720087  
1 1 1 4  23 39 o 10.685  2.3810 1.5106  0.6596  2.1233  0.8093  0.2982  1.1385  13.181  3.1154 8.1889  3.6016 4.992120       4.762065  
1 1 1 4  23 40 o 9.1872  2.4283 1.0489  0.6005  0.8352  0.8026  1.3207  0.9052  8.4701  3.2953 9.9043  3.5675 -1.434253      4.856577  
1 1 1 4  23 41 o 10.485  2.7094 1.6394  0.7426  1.5043  1.1608  1.7331  0.9663  10.069  3.9535 10.900  3.7059 -0.8311501     5.418827  
1 1 1 4  23 42 o 7.0389  2.2635 0.1545  0.7063  -0.1867 1.0795  0.4098  0.9339  6.7347  3.1586 7.3431  3.2429 -0.6083794     4.526910  
1 1 1 4  24 0  o 122.347 1.1727 149.763 2.8690  149.763 2.8690  149.763 2.8690  122.347 1.1727 122.347 1.1727 0.000000       0.000000  
1 1 1 4  24 1  o 106.823 0.7724 114.113 1.6498  112.340 2.3010  115.990 2.3668  105.969 1.0857 107.677 1.0990 -1.707352      1.544834  
1 1 1 4  24 2  o 201.482 1.2011 406.337 4.8397  407.379 6.8724  405.313 6.8168  201.738 1.7033 201.227 1.6938 0.5110931      2.402134  
1 1 1 4  24 3  o 101.031 0.7511 102.112 1.5176  102.133 2.1571  102.090 2.1353  101.041 1.0675 101.021 1.0569 0.2063751E-01  1.502142  
1 1 1 4  24 4  o 135.704 0.9600 184.063 2.5711  185.552 3.9795  182.997 3.3686  136.167 1.4613 135.240 1.2454 0.9270630      1.919968  
1 1 1 4  24 5  o 119.490 0.8871 142.654 2.0920  144.096 3.2390  141.622 2.7403  120.002 1.3496 118.977 1.1516 1.024597       1.774132  
1 1 1 4  24 6  o 134.750 0.9538 181.585 2.5407  182.412 3.9051  180.977 3.3455  135.009 1.4462 134.490 1.2438 0.5188751      1.907513  
1 1 1 4  24 7  o 86.098  0.7686 74.090  1.3092  74.653  2.0086  73.674  1.7262  86.380  1.1627 85.817  1.0057 0.5626984      1.537295  
1 1 1 4  24 8  o 84.161  0.7619 71.002  1.2746  72.169  1.7177  69.571  1.9013  84.935  1.0112 83.387  1.1401 1.547897       1.523876  
1 1 1 4  24 9  o 84.007  0.7600 70.507  1.2627  69.939  1.6626  71.282  1.9409  83.611  0.9942 84.403  1.1498 -0.7922516     1.520044  
1 1 1 4  24 10 o 49.333  0.7735 24.461  0.7580  25.440  1.0267  23.288  1.1239  50.424  1.0181 48.241  1.1649 2.183453       1.547087  
1 1 1 4  24 11 o 137.288 0.9677 189.001 2.6398  191.708 3.5514  185.660 3.9463  138.396 1.2831 136.179 1.4489 2.217300       1.935373  
1 1 1 4  24 12 o 57.977  0.6939 33.622  0.8045  34.387  1.1488  32.886  1.1271  58.624  0.9798 57.330  0.9830 1.293888       1.387900  
1 1 1 4  24 13 o 41.294  0.7754 17.018  0.6393  15.788  0.8803  18.390  0.9300  39.720  1.1082 42.869  1.0847 -3.149479      1.550701  
1 1 1 4  24 14 o 86.481  0.8004 74.630  1.3578  73.745  1.7513  75.963  2.1497  85.847  1.0200 87.115  1.2338 -1.267784      1.600892  
1 1 1 4  24 15 o 105.341 0.8465 110.307 1.7488  107.335 2.2476  114.868 2.7839  103.564 1.0851 107.119 1.2994 -3.555206      1.692924  
1 1 1 4  24 16 o 93.897  0.7507 88.219  1.4097  87.273  1.9777  89.197  2.0099  93.385  1.0589 94.409  1.0645 -1.023582      1.501436  
1 1 1 4  24 17 o 54.004  0.7532 29.150  0.8130  30.317  1.1762  28.082  1.1250  55.037  1.0686 52.970  1.0619 2.067120       1.506498  
1 1 1 4  24 18 o 119.742 0.9691 143.502 2.3191  141.340 3.2085  145.867 3.3559  118.801 1.3504 120.683 1.3904 -1.882446      1.938230  
1 1 1 4  24 19 o 136.929 1.0884 189.478 2.8672  194.098 3.6169  181.664 4.7033  139.230 1.2989 134.627 1.7468 4.602936       2.176798  
1 1 1 4  24 20 o 62.477  0.9345 39.063  1.1677  39.063  1.1677  ?       ?       62.477  0.9345 ?       ?      ?              ?         
1 1 1 4  24 21 o 35.506  1.1282 12.887  0.7575  13.458  0.9418  11.840  1.2746  36.657  1.2846 34.355  1.8551 2.302212       2.256474  
1 1 1 4  24 22 o 66.232  0.9031 44.311  1.1380  45.180  1.4144  42.716  1.9163  67.178  1.0527 65.285  1.4676 1.892311       1.806134  
1 1 1 4  24 23 f 54.907  0.9393 29.747  0.9155  29.222  1.0669  31.213  1.7830  54.027  0.9874 55.787  1.5981 -1.760117      1.878510  
1 1 1 4  24 24 o 19.947  1.7617 4.0501  0.6867  3.0272  0.9587  5.1279  0.9841  17.316  2.7684 22.578  2.1794 -5.262001      3.523308  
1 1 1 4  24 25 o 46.324  0.9850 21.523  0.9119  21.524  1.3164  21.522  1.2643  46.322  1.4210 46.326  1.3646 -0.4142761E-02 1.970099  
1 1 1 4  24 26 o 11.330  2.4225 1.3218  0.5859  1.3604  0.7445  1.2591  0.9493  11.393  3.1594 11.267  3.6733 0.1256313      4.845057  
1 1 1 4  24 27 o 75.004  0.7966 56.366  1.1610  56.251  1.4759  56.552  1.8804  74.927  0.9849 75.081  1.2523 -0.1544571     1.593161  
1 1 1 4  24 28 o 15.397  2.1079 2.6556  0.6088  3.2664  0.7860  1.7397  0.9625  17.976  2.1862 12.818  3.6046 5.158417       4.215724  
1 1 1 4  24 29 o 73.782  0.8048 54.639  1.1529  54.600  1.4640  54.703  1.8704  73.782  0.9921 73.782  1.2675 -0.2288818E-03 1.609622  
1 1 1 4  24 30 o 71.853  0.7949 51.684  1.1069  51.112  1.3983  52.644  1.8116  71.364  0.9797 72.343  1.2521 -0.9787216     1.589825  
1 1 1 4  24 31 o 8.9630  2.3066 0.7088  0.5375  0.6111  0.7549  0.8093  0.7656  8.6340  3.2364 9.2920  3.2873 -0.6579456     4.613122  
1 1 1 4  24 32 o 43.462  0.9771 19.097  0.8492  19.377  1.2125  18.827  1.1897  43.773  1.3850 43.150  1.3786 0.6235313      1.954151  
1 1 1 4  24 33 o 18.624  1.5875 3.5824  0.5892  3.3177  0.7939  3.9069  0.8792  17.871  2.2213 19.377  2.2686 -1.506439      3.175016  
1 1 1 4  24 34 f 19.444  1.4226 3.9181  0.5530  4.0360  0.7843  3.8016  0.7799  19.743  1.9864 19.144  2.0370 0.5989838      2.845176  
1 1 1 4  24 35 o 9.0766  2.2839 0.8279  0.5297  0.6019  0.7489  1.0542  0.7493  8.3335  3.1961 9.8196  3.2635 -1.486089      4.567856  
1 1 1 4  24 36 o 7.6298  2.2013 0.3976  0.5317  0.5272  0.7625  0.2750  0.7417  7.9916  3.1831 7.2680  3.0415 0.7236762      4.402597  
1 1 1 4  24 37 o 20.866  1.4010 4.6247  0.5845  4.7708  0.8300  4.4809  0.8233  21.208  1.9567 20.524  2.0057 0.6840897      2.802084  
1 1 1 4  24 38 o 10.492  2.4719 1.4001  0.6083  1.4920  0.7868  1.2635  0.9591  10.905  3.3146 10.080  3.6680 0.8257227      4.943774  
1 1 1 4  24 39 o 7.4583  2.1980 0.2329  0.6335  0.9778  0.7872  -1.1359 1.0671  8.9539  3.3151 5.9626  2.8871 2.991297       4.396070  
1 1 1 4  24 40 o 13.931  2.2281 2.6116  0.6279  1.7846  0.9639  3.2211  0.8276  11.188  3.7014 16.674  2.4816 -5.485638      4.456279  
1 1 1 4  24 41 o 13.410  2.8207 3.0658  0.8345  2.6308  1.6497  3.2154  0.9674  11.374  4.6213 15.446  3.2355 -4.072046      5.641420  
1 1 1 4  25 0  o 137.440 1.2708 189.011 3.4925  189.011 3.4925  189.011 3.4925  137.440 1.2708 137.440 1.2708 0.000000       0.000000  
1 1 1 4  25 1  o 85.248  0.7116 72.704  1.2133  72.660  1.7166  72.748  1.7151  85.222  1.0071 85.274  1.0056 -0.5190277E-01 1.423241  
1 1 1 4  25 2  o 33.706  0.8573 11.360  0.5777  10.971  0.8052  11.772  0.8293  33.112  1.2159 34.300  1.2089 -1.187832      1.714613  
1 1 1 4  25 3  o 38.944  0.7868 15.148  0.6121  14.140  0.8478  16.246  0.8846  37.593  1.1275 40.295  1.0977 -2.702789      1.573619  
1 1 1 4  25 4  o 152.222 0.9655 231.906 2.9392  232.745 4.1769  231.083 4.1366  152.494 1.3695 151.949 1.3612 0.5446777      1.930913  
1 1 1 4  25 5  o 23.124  1.1328 5.3535  0.5237  5.1618  0.7368  5.5492  0.7445  22.705  1.6227 23.543  1.5812 -0.8374195     2.265658  
1 1 1 4  25 6  o 86.075  0.7123 74.123  1.2262  74.490  1.7441  73.764  1.7243  86.285  1.0107 85.864  1.0041 0.4212570      1.424662  
1 1 1 4  25 7  o 49.975  0.7175 24.990  0.7171  24.696  1.0145  25.284  1.0136  49.681  1.0210 50.269  1.0082 -0.5880585     1.434928  
1 1 1 4  25 8  o 28.510  1.0232 8.1073  0.5766  8.3332  0.8916  7.9449  0.7559  28.848  1.5454 28.172  1.3415 0.6755581      2.046392  
1 1 1 4  25 9  o 41.003  0.8250 16.876  0.6702  16.441  1.0130  17.215  0.8937  40.529  1.2497 41.478  1.0774 -0.9486046     1.650029  
1 1 1 4  25 10 o 85.526  0.7802 72.328  1.3054  77.276  2.1043  69.233  1.6645  87.870  1.1974 83.182  1.0005 4.687698       1.560353  
1 1 1 4  25 11 o 49.275  0.7820 24.341  0.7650  23.938  1.1490  24.663  1.0253  48.906  1.1747 49.645  1.0326 -0.7392921     1.564016  
1 1 1 4  25 12 o 83.829  0.7259 70.317  1.2170  70.967  1.7277  69.678  1.7147  84.214  1.0258 83.445  1.0274 0.7684784      1.451854  
1 1 1 4  25 13 o 116.430 0.8855 135.451 2.0375  134.143 2.6772  137.253 3.1411  115.771 1.1563 117.088 1.3413 -1.317253      1.770916  
1 1 1 4  25 14 o 83.623  0.8423 69.905  1.4058  71.343  2.0640  68.661  1.9199  84.422  1.2224 82.824  1.1590 1.597946       1.684526  
1 1 1 4  25 15 o 99.480  0.8263 99.171  1.6319  99.948  2.1845  98.190  2.4548  99.928  1.0931 99.032  1.2394 0.8955994      1.652547  
1 1 1 4  25 16 o 39.349  1.0185 15.546  0.7905  15.742  1.0389  15.277  1.2181  39.650  1.3101 39.048  1.5598 0.6013947      2.036972  
1 1 1 4  25 17 f 77.908  0.8430 60.714  1.3130  63.210  1.8851  58.363  1.8299  79.462  1.1862 76.354  1.1983 3.108086       1.686095  
1 1 1 4  25 18 o 38.802  0.9595 15.057  0.7329  14.957  0.9540  15.201  1.1449  38.651  1.2342 38.954  1.4696 -0.3028984     1.919051  
1 1 1 4  25 19 o 49.510  1.3045 24.552  1.2917  24.552  1.2917  ?       ?       49.510  1.3045 ?       ?      ?              ?         
1 1 1 4  25 20 o 62.643  1.0413 39.281  1.3046  39.281  1.3046  ?       ?       62.643  1.0413 ?       ?      ?              ?         
1 1 1 4  25 21 o 48.468  0.8626 23.646  0.8285  24.475  1.1110  22.609  1.2436  49.435  1.1237 47.501  1.3090 1.934338       1.725198  
1 1 1 4  25 22 o 58.709  0.7889 34.813  0.9021  35.908  1.1617  33.150  1.4319  59.892  0.9698 57.526  1.2446 2.365990       1.577842  
1 1 1 4  25 23 o 29.944  1.2537 9.0057  0.7508  8.8927  1.0559  9.1212  1.0678  29.754  1.7744 30.134  1.7717 -0.3801517     2.507453  
1 1 1 4  25 24 o 95.547  0.9186 91.531  1.7553  90.718  2.4727  92.357  2.4920  95.119  1.2998 95.975  1.2983 -0.8556595     1.837112  
1 1 1 4  25 25 o 24.446  1.3551 6.0720  0.6386  6.2360  0.8085  5.8003  1.0410  24.912  1.6228 23.980  2.1706 0.9315758      2.710137  
1 1 1 4  25 26 f 14.491  2.1417 2.3542  0.5927  2.8618  0.7543  1.5349  0.9582  16.830  2.2407 12.152  3.6506 4.678542       4.283427  
1 1 1 4  25 27 o 18.560  1.7699 3.7268  0.6017  4.3537  0.7809  2.8107  0.9439  20.777  1.8792 16.344  2.9998 4.433489       3.539740  
1 1 1 4  25 28 o 66.215  0.7969 43.641  1.0198  42.591  1.2790  45.473  1.6895  65.163  0.9814 67.266  1.2559 -2.103058      1.593830  
1 1 1 4  25 29 f 40.509  0.9358 16.688  0.7359  17.266  0.9436  15.791  1.1758  41.449  1.1382 39.569  1.4858 1.879967       1.871668  
1 1 1 4  25 30 o 27.414  1.2028 7.7541  0.6321  8.1563  0.8007  7.0887  1.0298  28.431  1.4080 26.397  1.9506 2.034035       2.405677  
1 1 1 4  25 31 o 32.341  1.2503 10.239  0.7734  9.3252  0.9460  12.082  1.3432  30.316  1.5602 34.367  1.9542 -4.050676      2.500628  
1 1 1 4  25 32 o 28.764  1.2302 8.4773  0.7069  8.0018  0.9987  8.9547  1.0007  27.937  1.7875 29.592  1.6908 -1.655033      2.460451  
1 1 1 4  25 33 o 9.5151  2.1937 0.9017  0.5184  1.4750  0.7368  0.3393  0.7296  11.451  3.1290 7.5792  3.0755 3.871703       4.387437  
1 1 1 4  25 34 o 10.730  2.2508 1.2935  0.5252  1.5782  0.7510  1.0208  0.7348  11.770  3.1338 9.6900  3.2317 2.079530       4.501657  
1 1 1 4  25 35 f 20.269  1.4014 4.3356  0.5679  4.4961  0.8083  4.1791  0.7981  20.653  1.9567 19.885  2.0067 0.7676659      2.802778  
1 1 1 4  25 36 o 16.473  1.7794 3.0154  0.5664  3.5188  0.8112  2.5366  0.7913  18.054  2.2466 14.892  2.7602 3.161589       3.558888  
1 1 1 4  25 37 o 16.359  2.0015 3.1851  0.6179  3.5201  0.8121  2.7247  0.9521  17.892  2.2696 14.826  3.2973 3.065932       4.002942  
1 1 1 4  25 38 o 11.431  2.5469 1.8237  0.6671  2.0510  0.8150  1.3626  1.1609  12.717  3.2038 10.146  3.9601 2.570041       5.093813  
1 1 1 4  25 39 o 38.531  0.9677 15.545  0.7457  15.643  1.0588  15.449  1.0505  38.649  1.3698 38.412  1.3674 0.2372627      1.935495  
1 1 1 4  25 40 f 13.433  2.8447 3.0228  0.8333  2.7222  1.6130  3.1323  0.9732  11.680  4.6367 15.185  3.2969 -3.505276      5.689369  
1 1 1 4  26 0  o 104.378 1.0919 109.021 2.2788  109.021 2.2788  109.021 2.2788  104.378 1.0919 104.378 1.0919 0.000000       0.000000  
1 1 1 4  26 1  o 67.002  0.6951 44.917  0.9314  44.939  1.3156  44.895  1.3190  67.018  0.9815 66.985  0.9845 0.3288269E-01  1.390184  
1 1 1 4  26 2  o 72.100  0.6936 51.990  0.9999  52.978  1.4339  51.056  1.3949  72.766  0.9853 71.434  0.9764 1.332153       1.387118  
1 1 1 4  26 3  o 66.624  0.6914 44.410  0.9213  44.823  1.3069  44.002  1.2989  66.932  0.9763 66.316  0.9793 0.6155853      1.382831  
1 1 1 4  26 4  o 21.721  1.1872 4.7196  0.5152  5.0367  0.7421  4.4246  0.7158  22.425  1.6547 21.017  1.7028 1.407639       2.374401  
1 1 1 4  26 5  o 69.578  0.7537 48.661  1.0429  51.012  1.4240  45.940  1.5318  71.402  0.9972 67.754  1.1304 3.648338       1.507383  
1 1 1 4  26 6  o 157.090 0.9933 247.054 3.1206  245.802 4.3909  248.332 4.4359  156.689 1.4012 157.492 1.4083 -0.8033600     1.986591  
1 1 1 4  26 7  o 30.895  0.9331 9.5346  0.5743  8.4196  0.7934  10.762  0.8325  29.000  1.3679 32.790  1.2694 -3.790056      1.866141  
1 1 1 4  26 8  o 88.905  0.7303 79.096  1.2986  78.932  1.8388  79.259  1.8342  88.813  1.0352 88.997  1.0305 -0.1840286     1.460669  
1 1 1 4  26 9  o 67.856  0.7476 46.057  1.0066  46.232  1.5235  45.922  1.3410  67.967  1.1208 67.744  0.9897 0.2227707      1.495226  
1 1 1 4  26 10 o 88.292  0.7338 77.939  1.2950  79.896  1.8718  76.143  1.7936  89.353  1.0474 87.231  1.0281 2.122833       1.467651  
1 1 1 4  26 11 o 56.911  0.7174 32.302  0.8152  30.179  1.1170  34.722  1.1923  54.917  1.0170 58.905  1.0121 -3.988541      1.434747  
1 1 1 4  26 12 o 96.430  0.7625 93.025  1.4699  94.412  2.1160  91.731  2.0436  97.124  1.0893 95.736  1.0673 1.387283       1.525019  
1 1 1 4  26 13 o 63.123  0.7723 39.976  0.9677  39.087  1.4521  40.686  1.2978  62.486  1.1620 63.759  1.0178 -1.273285      1.544673  
1 1 1 4  26 14 o 50.950  0.9481 25.801  0.9505  27.053  1.4992  24.959  1.2290  51.971  1.4424 49.929  1.2308 2.041504       1.896107  
1 1 1 4  26 15 o 37.699  1.0723 14.285  0.7979  13.934  1.2243  14.544  1.0519  37.290  1.6416 38.109  1.3801 -0.8199387     2.144675  
1 1 1 4  26 16 o 116.759 0.9695 136.525 2.2638  137.481 3.2260  135.598 3.1774  117.161 1.3767 116.357 1.3654 0.8037491      1.938980  
1 1 1 4  26 17 o 76.613  0.9431 58.678  1.4251  58.110  1.8623  59.480  2.2136  76.177  1.2223 77.049  1.4365 -0.8717651     1.886188  
1 1 1 4  26 18 o 17.529  2.1297 3.1976  0.7147  3.4519  0.9483  2.8633  1.0873  18.524  2.5597 16.535  3.4045 1.988836       4.259393  
1 1 1 4  26 19 o 54.545  0.9920 29.600  1.0630  28.709  1.3702  30.946  1.6846  53.532  1.2798 55.558  1.5160 -2.026302      1.984022  
1 1 1 4  26 20 o 84.424  0.7749 71.889  1.2786  73.957  1.6554  68.830  2.0132  85.953  0.9630 82.895  1.2143 3.058571       1.549779  
1 1 1 4  26 21 o 66.163  0.7746 43.890  0.9930  44.039  1.2582  43.645  1.6169  66.324  0.9485 66.001  1.2249 0.3227081      1.549199  
1 1 1 4  26 22 o 29.182  1.2994 8.5597  0.7564  7.7568  1.0569  9.4029  1.0831  27.774  1.9027 30.591  1.7703 -2.816685      2.598861  
1 1 1 4  26 23 o 39.090  1.2183 15.749  0.9252  17.571  1.2207  13.289  1.4185  41.843  1.4586 36.338  1.9518 5.504768       2.436607  
1 1 1 4  26 24 o 49.921  0.8576 24.981  0.8279  24.945  1.0447  25.042  1.3573  49.892  1.0470 49.951  1.3586 -0.5934906E-01 1.715232  
1 1 1 4  26 25 o 80.970  0.7974 66.016  1.2555  66.970  1.6046  64.510  2.0159  81.753  0.9814 80.186  1.2570 1.566818       1.594728  
1 1 1 4  26 26 o 27.760  1.2018 7.5935  0.6524  7.0037  0.8266  8.5677  1.0624  26.378  1.5668 29.142  1.8228 -2.763393      2.403628  
1 1 1 4  26 27 o 42.073  0.9004 17.711  0.7363  17.437  0.9334  18.162  1.1980  41.670  1.1200 42.476  1.4102 -0.8057289     1.800900  
1 1 1 4  26 28 o 28.044  1.1538 7.9384  0.6267  7.9060  0.7925  7.9926  1.0238  28.005  1.4150 28.083  1.8229 -0.7873726E-01 2.307595  
1 1 1 4  26 29 o 11.760  2.2941 1.5099  0.5514  1.5941  0.7037  1.3759  0.8876  12.150  2.9263 11.370  3.5337 0.7801504      4.588102  
1 1 1 4  26 30 o 11.483  2.3326 1.4556  0.5569  1.5177  0.7091  1.3557  0.8999  11.765  3.0028 11.201  3.5703 0.5645552      4.665194  
1 1 1 4  26 31 o 16.823  2.0291 2.8707  0.6490  2.3355  0.8047  3.8668  1.0977  14.604  2.8569 19.043  2.8823 -4.439551      4.058247  
1 1 1 4  26 32 f 8.9479  2.2360 0.7533  0.5295  1.1887  0.7295  0.2686  0.7698  10.356  3.2006 7.5397  3.1232 2.816401       4.471960  
1 1 1 4  26 33 o 7.9489  2.2177 0.4730  0.5236  0.6082  0.7397  0.3371  0.7413  8.3297  3.1817 7.5680  3.0901 0.7617555      4.435313  
1 1 1 4  26 34 o 18.997  1.5185 3.8614  0.5637  4.8879  0.8136  2.9134  0.7818  21.572  1.8858 16.422  2.3805 5.149687       3.036918  
1 1 1 4  26 35 o 8.6757  2.2182 0.7368  0.5290  0.2177  0.7515  1.2470  0.7449  7.1150  3.0233 10.236  3.2469 -3.121408      4.436460  
1 1 1 4  26 36 o 10.080  2.4733 1.2433  0.6027  1.1053  0.7850  1.4416  0.9407  9.5560  3.3339 10.604  3.6543 -1.047957      4.946606  
1 1 1 4  26 37 o 26.908  1.4373 7.8050  0.7317  7.6238  0.8981  8.1628  1.2620  26.805  1.6753 27.012  2.3360 -0.2070122     2.874598  
1 1 1 4  26 38 o 15.329  1.9647 2.8281  0.5894  2.7172  0.8376  2.9370  0.8296  14.832  2.9277 15.827  2.6209 -0.9945927     3.929499  
1 1 1 4  26 39 o 7.2666  2.3089 0.2387  0.7106  -0.1710 1.0983  0.5336  0.9318  6.8734  3.2168 7.6597  3.3130 -0.7862759     4.617790  
1 1 1 4  26 40 o 8.1379  2.4603 0.5537  0.7356  1.8478  1.1708  -0.2904 0.9456  10.115  3.9708 6.1609  2.9061 3.953958       4.920645  
1 1 1 4  27 0  o 119.954 1.1821 143.996 2.8354  143.996 2.8354  143.996 2.8354  119.954 1.1821 119.954 1.1821 0.000000       0.000000  
1 1 1 4  27 1  o 96.297  0.7516 92.790  1.4475  93.389  2.0621  92.207  2.0324  96.603  1.0673 95.990  1.0586 0.6127090      1.503272  
1 1 1 4  27 2  o 76.123  0.7030 57.958  1.0699  58.928  1.5370  57.046  1.4904  76.740  1.0014 75.505  0.9869 1.234634       1.406006  
1 1 1 4  27 3  o 50.740  0.7287 25.763  0.7394  25.841  1.0433  25.684  1.0481  50.817  1.0265 50.662  1.0344 0.1551399      1.457336  
1 1 1 4  27 4  o 119.966 0.8358 144.040 2.0053  143.204 2.8221  144.892 2.8500  119.615 1.1797 120.318 1.1843 -0.7026672     1.671619  
1 1 1 4  27 5  o 80.399  0.7184 64.660  1.1549  63.538  1.6142  65.838  1.6531  79.685  1.0129 81.114  1.0190 -1.429085      1.436765  
1 1 1 4  27 6  o 69.533  0.7035 48.283  0.9771  46.420  1.3431  50.378  1.4243  68.111  0.9860 70.954  1.0037 -2.843216      1.406922  
1 1 1 4  27 7  o 112.559 0.8099 126.804 1.8232  127.024 2.5815  126.586 2.5754  112.656 1.1458 112.462 1.1450 0.1941223      1.619810  
1 1 1 4  27 8  o 52.895  0.7359 27.988  0.7782  26.976  1.0893  29.044  1.1122  51.919  1.0490 53.872  1.0323 -1.953289      1.471722  
1 1 1 4  27 9  o 32.695  0.9319 10.707  0.6082  11.569  0.8671  9.8719  0.8533  33.992  1.2755 31.397  1.3589 2.594318       1.863788  
1 1 1 4  27 10 o 38.515  0.8469 14.839  0.6517  13.917  0.9086  15.815  0.9352  37.284  1.2185 39.746  1.1765 -2.461781      1.693801  
1 1 1 4  27 11 o 10.501  2.1608 0.9524  0.5371  1.9241  0.8148  0.2057  0.7143  13.554  3.0756 7.4480  3.0359 6.105947       4.321562  
1 1 1 4  27 12 o 46.840  0.8868 21.957  0.8305  22.759  1.1867  21.187  1.1627  47.678  1.2445 46.001  1.2638 1.676918       1.773669  
1 1 1 4  27 13 o 99.573  0.8924 99.264  1.7769  98.816  2.4931  99.726  2.5333  99.346  1.2547 99.801  1.2692 -0.4550705     1.784701  
1 1 1 4  27 14 o 77.785  0.8964 59.831  1.3098  58.432  1.5896  62.788  2.3118  76.405  1.0402 79.164  1.4601 -2.759674      1.792760  
1 1 1 4  27 15 o 67.492  0.8602 45.613  1.1610  44.776  1.6364  46.461  1.6475  66.868  1.2236 68.116  1.2093 -1.247711      1.720340  
1 1 1 4  27 16 o 52.005  1.0120 26.607  1.0282  29.321  1.6734  24.961  1.3033  54.089  1.5469 49.922  1.3054 4.167061       2.024076  
1 1 1 4  27 17 o 29.334  1.3766 8.6804  0.7948  8.4135  1.2288  8.8724  1.0422  28.933  2.1235 29.735  1.7525 -0.8025589     2.753290  
1 1 1 4  27 18 o 22.221  1.4728 4.8950  0.6499  5.5663  0.9933  4.3927  0.8592  23.533  2.1105 20.908  2.0548 2.624725       2.945540  
1 1 1 4  27 19 o 59.909  0.8228 35.920  0.9787  36.196  1.4780  35.704  1.3061  60.108  1.2294 59.710  1.0937 0.3985291      1.645502  
1 1 1 4  27 20 o 77.494  0.8257 60.157  1.2709  60.341  1.9150  60.012  1.6989  77.591  1.2340 77.397  1.0975 0.1937561      1.651478  
1 1 1 4  27 21 o 40.338  1.0486 16.328  0.8458  15.914  1.1902  16.750  1.2022  39.821  1.4945 40.856  1.4713 -1.035034      2.097206  
1 1 1 4  27 22 o 72.868  0.8848 53.249  1.2894  53.524  1.8316  52.979  1.8155  73.054  1.2536 72.682  1.2489 0.3721619      1.769573  
1 1 1 4  27 23 o 18.197  1.7320 3.3738  0.6123  3.4491  0.7836  3.2557  0.9813  18.487  2.1193 17.907  2.7401 0.5804596      3.464020  
1 1 1 4  27 24 o 38.922  0.9576 15.279  0.7230  15.493  0.9202  14.935  1.1685  39.300  1.1708 38.545  1.5158 0.7547302      1.915282  
1 1 1 4  27 25 o 32.838  1.0603 10.712  0.6768  10.274  0.8535  11.454  1.1108  31.969  1.3348 33.708  1.6477 -1.739416      2.120516  
1 1 1 4  27 26 o 29.483  1.1218 8.7089  0.6426  8.5168  0.8130  9.0286  1.0488  29.082  1.3978 29.883  1.7549 -0.8014336     2.243530  
1 1 1 4  27 27 o 33.378  1.0292 11.181  0.6693  10.981  0.8516  11.505  1.0825  33.021  1.2895 33.735  1.6044 -0.7142601     2.058405  
1 1 1 4  27 28 o 19.630  1.4891 3.8626  0.5692  3.6257  0.7176  4.2645  0.9347  18.873  1.9010 20.387  2.2924 -1.513700      2.978106  
1 1 1 4  27 29 o 26.853  1.1736 7.3324  0.6130  7.2835  0.7802  7.4115  0.9910  26.794  1.4559 26.913  1.8411 -0.1190453     2.347218  
1 1 1 4  27 30 o 8.2276  2.4021 0.3591  0.6292  0.4775  0.7855  0.1471  1.0511  8.1776  3.2390 8.2776  3.5481 -0.9992313E-01 4.804164  
1 1 1 4  27 31 o 40.142  1.0614 16.484  0.7750  16.535  0.9231  16.361  1.4267  40.421  1.1418 39.864  1.7895 0.5573196      2.122787  
1 1 1 4  27 32 o 27.063  1.2152 7.8941  0.6209  8.9380  0.7958  6.2689  0.9929  29.615  1.3435 24.512  2.0254 5.103502       2.430477  
1 1 1 4  27 33 o 15.391  1.8105 2.6199  0.5458  2.4960  0.7652  2.7482  0.7787  14.882  2.6676 15.900  2.4487 -1.018223      3.621095  
1 1 1 4  27 34 f 8.7281  2.2926 0.8023  0.5337  0.8434  0.7539  0.7611  0.7556  8.8556  3.2491 8.6006  3.2352 0.2549934      4.585111  
1 1 1 4  27 35 o 13.046  2.3378 2.0836  0.6011  1.8772  0.7719  2.4018  0.9581  12.365  3.1196 13.727  3.4828 -1.362123      4.675616  
1 1 1 4  27 36 o 11.200  2.5214 1.7173  0.6490  1.9224  0.7980  1.3165  1.1155  12.328  3.2068 10.073  3.8920 2.255570       5.042880  
1 1 1 4  27 37 o 16.635  1.7560 3.1967  0.5841  3.2231  0.8220  3.1698  0.8303  16.728  2.4568 16.542  2.5097 0.1861172      3.512072  
1 1 1 4  27 38 o 13.541  2.1637 2.3128  0.6251  3.9399  0.9699  1.1568  0.8175  17.942  2.7029 9.1402  3.3796 8.801470       4.327486  
1 1 1 4  27 39 o 6.8583  2.2823 -0.0605 0.7891  -0.9077 1.5113  0.2570  0.9253  6.7834  3.3198 6.9332  3.1329 -0.1498613     4.564628  
1 1 1 4  28 0  o 83.513  1.0284 69.803  1.7171  69.803  1.7171  69.803  1.7171  83.513  1.0284 83.513  1.0284 0.000000       0.000000  
1 1 1 4  28 1  o 71.388  0.7123 50.989  1.0168  50.411  1.4213  51.595  1.4552  70.974  1.0013 71.802  1.0133 -0.8281174     1.424597  
1 1 1 4  28 2  o 95.156  0.7538 90.620  1.4345  89.994  2.0196  91.256  2.0381  94.825  1.0649 95.487  1.0672 -0.6623077     1.507616  
1 1 1 4  28 3  o 107.360 0.7938 115.374 1.7045  115.114 2.4049  115.636 2.4162  107.239 1.1213 107.482 1.1240 -0.2428894     1.587658  
1 1 1 4  28 4  o 141.867 0.9323 201.536 2.6452  201.191 3.7378  201.882 3.7440  141.745 1.3185 141.988 1.3184 -0.2432404     1.864594  
1 1 1 4  28 5  o 29.071  0.9991 8.4771  0.5800  8.0115  0.8260  8.9299  0.8147  28.281  1.4603 29.861  1.3641 -1.580273      1.998294  
1 1 1 4  28 6  o 87.538  0.7388 76.607  1.2925  78.789  1.8749  74.632  1.7841  88.724  1.0566 86.353  1.0330 2.370750       1.477681  
1 1 1 4  28 7  o 108.491 0.8008 117.787 1.7371  119.237 2.4915  116.416 2.4232  109.140 1.1414 107.843 1.1235 1.296776       1.601578  
1 1 1 4  28 8  o 72.541  0.7740 52.594  1.1133  53.240  1.6933  52.103  1.4776  72.928  1.1610 72.153  1.0240 0.7746277      1.548002  
1 1 1 4  28 9  o 23.405  1.3554 5.5028  0.6320  6.0930  0.8982  4.9240  0.8895  24.653  1.8217 22.156  2.0073 2.496895       2.710716  
1 1 1 4  28 10 o 9.4294  2.4237 0.7332  0.5920  0.7020  0.8391  0.7641  0.8354  9.3396  3.4277 9.5191  3.4274 -0.1794481     4.847318  
1 1 1 4  28 11 o 85.902  0.9427 73.749  1.5856  73.147  2.0397  74.670  2.5206  85.472  1.1932 86.331  1.4599 -0.8585510     1.885451  
1 1 1 4  28 12 o 40.279  1.0843 16.019  0.8596  15.001  1.1062  17.570  1.3656  38.694  1.4294 41.865  1.6310 -3.171074      2.168683  
1 1 1 4  28 13 o 74.819  0.8597 56.049  1.2863  56.426  1.8350  55.685  1.8037  75.066  1.2223 74.572  1.2094 0.4938583      1.719433  
1 1 1 4  28 14 o 106.867 0.9416 114.342 2.0115  116.248 2.9031  112.581 2.7896  107.721 1.3475 106.013 1.3157 1.707932       1.883296  
1 1 1 4  28 15 o 16.789  2.0512 2.9005  0.6670  3.4803  0.9609  2.3615  0.9265  18.583  2.5854 14.996  3.1853 3.586936       4.102468  
1 1 1 4  28 16 o 24.586  1.2663 6.0864  0.6203  5.5217  0.8827  6.6372  0.8718  23.452  1.8820 25.721  1.6947 -2.269547      2.532559  
1 1 1 4  28 17 o 26.865  1.1877 7.2425  0.6382  7.2366  0.8992  7.2485  0.9058  26.855  1.6743 26.876  1.6852 -0.2149010E-01 2.375472  
1 1 1 4  28 18 o 71.425  0.7683 51.094  1.0974  51.906  1.5662  50.311  1.5382  71.982  1.0879 70.868  1.0852 1.114128       1.536657  
1 1 1 4  28 19 o 78.258  0.7742 61.335  1.2114  60.391  1.6888  62.336  1.7387  77.639  1.0876 78.877  1.1021 -1.238472      1.548408  
1 1 1 4  28 20 o 34.068  1.1483 11.597  0.7796  13.074  1.1467  10.329  1.0630  36.076  1.5893 32.060  1.6579 4.016602       2.296648  
1 1 1 4  28 21 o 53.368  0.9320 28.517  0.9936  30.103  1.4461  27.100  1.3675  54.769  1.3202 51.967  1.3158 2.802807       1.863921  
1 1 1 4  28 22 o 40.514  0.9433 16.493  0.7447  16.550  0.9523  16.401  1.1946  40.623  1.1722 40.405  1.4783 0.2177582      1.886616  
1 1 1 4  28 23 o 44.469  0.9152 19.808  0.8068  19.456  1.0678  20.276  1.2316  44.022  1.2128 44.916  1.3711 -0.8931427     1.830470  
1 1 1 4  28 24 o 39.433  1.0340 15.655  0.8154  15.871  1.1644  15.447  1.1422  39.699  1.4665 39.167  1.4581 0.5321083      2.068031  
1 1 1 4  28 25 f 21.503  1.5778 4.7239  0.6755  4.1979  0.9519  5.2574  0.9587  20.272  2.3477 22.733  2.1086 -2.460554      3.155629  
1 1 1 4  28 26 o 36.410  1.0802 13.396  0.7866  13.571  1.1130  13.221  1.1118  36.650  1.5185 36.171  1.5368 0.4790840      2.160443  
1 1 1 4  28 27 o 7.2382  2.2357 -0.1558 0.6248  0.1749  0.8779  -0.4952 0.8894  7.8554  3.2992 6.6209  3.0180 1.234492       4.471402  
1 1 1 4  28 28 o 31.786  1.1183 10.417  0.7016  11.424  0.9513  9.2156  1.0388  33.549  1.4177 30.023  1.7300 3.525381       2.236686  
1 1 1 4  28 29 f 17.367  2.1030 3.3758  0.6707  3.6109  0.8401  2.9628  1.1136  18.611  2.2571 16.124  3.5491 2.486328       4.205989  
1 1 1 4  28 30 o 13.934  2.4351 2.2588  0.6590  2.3535  0.8228  2.0894  1.1004  14.551  2.9303 13.317  3.8899 1.233995       4.870116  
1 1 1 4  28 31 o 14.920  2.0067 2.5259  0.5615  2.7146  0.7110  2.2131  0.9152  16.044  2.2157 13.796  3.3463 2.247976       4.013341  
1 1 1 4  28 32 o 8.7087  2.3282 0.7703  0.5498  0.8169  0.7036  0.6973  0.8812  8.7313  3.1451 8.6861  3.4338 0.4512978E-01  4.656449  
1 1 1 4  28 33 o 20.492  1.4150 4.4884  0.5740  5.2091  0.8144  3.7771  0.8090  22.235  1.8313 18.749  2.1574 3.485529       2.829911  
1 1 1 4  28 34 o 8.5705  2.3605 0.7350  0.5744  0.5550  0.7430  1.0023  0.9055  7.8276  3.1334 9.3133  3.5311 -1.485714      4.720926  
1 1 1 4  28 35 o 16.847  2.1012 3.3843  0.6499  3.3186  0.7977  3.5139  1.1208  17.223  2.3158 16.471  3.5068 0.7525387      4.202434  
1 1 1 4  28 36 o 6.2932  1.9746 -0.2390 0.5386  0.5598  0.7679  -1.0126 0.7557  7.6701  3.1407 4.9163  2.3942 2.753819       3.949211  
1 1 1 4  28 37 o 7.3832  2.1927 0.5140  0.5505  0.6533  0.7808  0.3763  0.7762  7.7176  3.1647 7.0488  3.0359 0.6688266      4.385459  
1 1 1 4  28 38 o 17.542  2.7679 4.9125  0.8742  4.7523  1.7045  4.9697  1.0183  14.987  4.9220 20.097  2.5336 -5.110000      5.535849  
1 1 1 4  29 0  o 29.270  1.4352 8.6358  0.8358  8.6358  0.8358  8.6358  0.8358  29.270  1.4352 29.270  1.4352 0.000000       0.000000  
1 1 1 4  29 1  o 96.191  0.7647 92.607  1.4711  92.932  2.0853  92.286  2.0755  96.358  1.0821 96.023  1.0807 0.3355484      1.529322  
1 1 1 4  29 2  o 52.395  0.7567 27.477  0.7929  27.308  1.1256  27.644  1.1172  52.234  1.0775 52.555  1.0629 -0.3205719     1.513499  
1 1 1 4  29 3  o 49.481  0.8161 24.386  0.7997  25.353  1.2300  23.678  1.0524  50.323  1.2221 48.639  1.0818 1.684242       1.632185  
1 1 1 4  29 4  o 74.550  0.7817 55.388  1.1547  57.347  1.7704  53.937  1.5233  75.688  1.1695 73.411  1.0375 2.276688       1.563411  
1 1 1 4  29 5  o 15.427  2.0257 2.4416  0.6076  1.9338  0.8402  2.9983  0.8796  13.584  3.1510 17.271  2.5467 -3.686518      4.051416  
1 1 1 4  29 6  o 31.306  1.2023 9.7434  0.7404  9.3963  0.9563  10.263  1.1701  30.622  1.5614 31.991  1.8288 -1.368868      2.404646  
1 1 1 4  29 7  o 67.352  0.9138 45.736  1.2168  47.726  1.6243  43.192  1.8368  69.041  1.1763 65.663  1.3987 3.378212       1.827600  
1 1 1 4  29 8  o 121.688 1.1886 148.471 2.8928  148.420 4.1022  148.521 4.0801  121.666 1.6858 121.709 1.6762 -0.4292297E-01 2.377296  
1 1 1 4  29 9  o 55.016  0.9543 30.300  1.0357  30.208  1.3564  30.428  1.6039  54.923  1.2348 55.108  1.4552 -0.1846466     1.908526  
1 1 1 4  29 10 o 88.090  0.8736 77.706  1.5390  77.812  2.1916  77.602  2.1618  88.149  1.2431 88.031  1.2278 0.1175537      1.747287  
1 1 1 4  29 11 o 25.036  1.3818 6.3039  0.6883  7.1230  0.9820  5.5129  0.9649  26.643  1.8429 23.429  2.0593 3.213919       2.763523  
1 1 1 4  29 12 o 13.112  2.3908 1.8051  0.6384  2.2015  0.9065  1.4149  0.8993  14.469  3.2168 11.755  3.5377 2.714092       4.781543  
1 1 1 4  29 13 o 36.586  1.0122 13.546  0.7314  12.440  1.0977  14.430  0.9808  35.222  1.5583 37.950  1.2923 -2.727966      2.024395  
1 1 1 4  29 14 o 44.158  0.8490 19.515  0.7495  18.883  1.0424  20.191  1.0783  43.419  1.2004 44.898  1.2009 -1.478897      1.697960  
1 1 1 4  29 15 o 61.598  0.7677 38.004  0.9458  38.172  1.3361  37.835  1.3391  61.735  1.0821 61.461  1.0893 0.2733841      1.535491  
1 1 1 4  29 16 o 80.137  0.7697 64.302  1.2334  65.933  1.7690  62.758  1.7205  81.126  1.0903 79.149  1.0869 1.976898       1.539487  
1 1 1 4  29 17 o 125.689 0.8941 158.368 2.2473  157.104 3.1543  159.671 3.2027  125.181 1.2599 126.197 1.2689 -1.016113      1.788150  
1 1 1 4  29 18 o 41.729  0.9203 17.471  0.7677  18.144  1.0872  16.801  1.0842  42.533  1.2780 40.925  1.3246 1.608673       1.840668  
1 1 1 4  29 19 o 27.950  1.3295 7.8601  0.7428  8.1622  1.0695  7.5786  1.0326  28.468  1.8784 27.431  1.8821 1.036882       2.659060  
1 1 1 4  29 20 o 17.785  1.9279 3.2118  0.6857  3.1854  0.9638  3.2389  0.9758  17.711  2.7208 17.858  2.7322 -0.1469307     3.855849  
1 1 1 4  29 21 o 74.951  0.7843 56.350  1.1756  55.893  1.6569  56.813  1.6683  74.646  1.1099 75.257  1.1084 -0.6118546     1.568531  
1 1 1 4  29 22 o 20.211  1.5158 4.0397  0.5979  3.7028  0.7542  4.6096  0.9809  19.128  1.9715 21.295  2.3031 -2.167732      3.031655  
1 1 1 4  29 23 o 43.646  0.8751 18.824  0.7423  17.828  0.9338  20.535  1.2236  42.128  1.1083 45.164  1.3546 -3.035538      1.750200  
1 1 1 4  29 24 f 28.444  1.1219 8.1785  0.6226  8.1826  0.7975  8.1721  0.9961  28.487  1.3998 28.402  1.7536 0.8496857E-01  2.243772  
1 1 1 4  29 25 o 20.283  1.5293 4.4186  0.5824  5.0163  0.7425  3.4623  0.9391  22.248  1.6686 18.318  2.5634 3.929502       3.058639  
1 1 1 4  29 26 o 12.524  2.2316 1.7151  0.5491  1.6657  0.7020  1.7929  0.8812  12.349  2.8904 12.699  3.4008 -0.3498659     4.463151  
1 1 1 4  29 27 o 10.433  2.3379 1.2366  0.5672  1.5341  0.6807  0.5610  1.0259  11.776  2.9047 9.0910  3.6641 2.684804       4.675787  
1 1 1 4  29 28 o 22.528  1.6231 5.2884  0.6995  5.2361  0.8701  5.3839  1.1759  22.516  1.9322 22.539  2.6087 -0.2285004E-01 3.246293  
1 1 1 4  29 29 o 12.288  2.5791 1.7038  0.6864  1.2920  0.9153  2.2328  1.0375  10.778  3.6068 13.799  3.6875 -3.021205      5.158173  
1 1 1 4  29 30 o 11.241  2.5258 1.4839  0.6372  1.4997  0.9080  1.4686  0.8946  11.291  3.5851 11.190  3.5590 0.1010380      5.051630  
1 1 1 4  29 31 o 7.5865  2.3031 0.2262  0.6289  0.1150  0.8868  0.3386  0.8920  7.3464  3.2052 7.8266  3.3081 -0.4802146     4.606190  
1 1 1 4  29 32 o 15.809  2.1610 2.9551  0.6629  4.1842  0.9623  1.8449  0.9146  19.488  2.4690 12.130  3.5474 7.357744       4.322028  
1 1 1 4  29 33 o 20.537  1.7995 4.7349  0.7324  4.8117  1.1131  4.6763  0.9727  20.530  2.7108 20.544  2.3673 -0.1388168E-01 3.598939  
1 1 1 4  29 34 o 11.695  2.6752 1.7980  0.7121  1.3002  0.9099  2.5846  1.1437  9.9487  3.5774 13.441  3.9785 -3.491917      5.350365  
1 1 1 4  29 35 o 8.5982  2.4302 0.8325  0.6388  1.1021  0.9203  0.5819  0.8875  9.2589  3.5454 7.9374  3.3247 1.321506       4.860388  
1 1 1 4  29 36 o 8.2013  2.3126 0.8311  0.5697  0.8479  0.8140  0.8149  0.7977  8.2509  3.2881 8.1517  3.2529 0.9919167E-01  4.625225  
1 1 1 4  29 37 o 19.628  2.5563 5.0095  0.8548  7.2434  1.7574  4.3173  0.9783  20.683  4.3822 18.574  2.6335 2.108864       5.112609  
1 1 1 4  30 0  o 7.5010  4.3209 0.7344  1.0220  0.7344  1.0220  0.7344  1.0220  7.5010  4.3209 7.5010  4.3209 0.000000       0.000000  
1 1 1 4  30 1  o 62.142  0.9983 38.684  1.2407  38.197  1.7465  39.180  1.7627  61.747  1.4143 62.537  1.4093 -0.7903481     1.996575  
1 1 1 4  30 2  o 32.356  1.2966 10.494  0.8387  10.066  1.1703  10.946  1.2025  31.678  1.8472 33.035  1.8201 -1.357327      2.593206  
1 1 1 4  30 3  o 65.995  0.9938 43.588  1.3109  44.906  1.8944  42.377  1.8159  66.951  1.4148 65.040  1.3960 1.911377       1.987587  
1 1 1 4  30 4  o 76.409  1.0081 58.396  1.5391  60.735  2.2366  56.293  2.1212  77.859  1.4363 74.960  1.4149 2.899277       2.016164  
1 1 1 4  30 5  o 108.900 1.0362 118.969 2.2243  119.656 2.9134  118.009 3.4440  109.297 1.3328 108.505 1.5870 0.7921448      2.072430  
1 1 1 4  30 6  o 39.172  1.0001 15.383  0.7830  15.998  1.1055  14.764  1.1091  39.960  1.3832 38.384  1.4447 1.576084       2.000138  
1 1 1 4  30 7  o 12.572  2.3295 1.6401  0.6271  0.8769  0.8876  2.4010  0.8862  9.9857  3.5389 15.159  3.0302 -5.173448      4.658981  
1 1 1 4  30 8  o 23.282  1.4567 5.4528  0.6753  4.8116  0.9448  6.1224  0.9655  21.876  2.1595 24.688  1.9555 -2.812622      2.913304  
1 1 1 4  30 9  o 88.168  0.8265 78.092  1.4479  75.664  2.1562  80.086  1.9539  86.907  1.2405 89.429  1.0924 -2.521286      1.652953  
1 1 1 4  30 10 o 97.938  0.7933 96.052  1.5539  96.218  2.2093  95.889  2.1860  98.021  1.1269 97.855  1.1170 0.1662903      1.586694  
1 1 1 4  30 11 o 47.203  0.8297 22.317  0.7832  22.833  1.1113  21.808  1.1039  47.746  1.1637 46.661  1.1829 1.085083       1.659385  
1 1 1 4  30 12 o 66.773  0.7546 44.640  1.0075  45.464  1.4424  43.854  1.4078  67.375  1.0704 66.172  1.0638 1.203346       1.509108  
1 1 1 4  30 13 o 8.7711  2.3135 0.5574  0.5590  0.8717  0.7865  0.2365  0.7946  9.6987  3.3416 7.8435  3.2005 1.855262       4.627002  
1 1 1 4  30 14 o 27.181  1.1585 7.4223  0.6294  7.1124  0.8895  7.7331  0.8907  26.611  1.6713 27.752  1.6047 -1.141634      2.316970  
1 1 1 4  30 15 o 32.993  1.0193 10.924  0.6726  10.954  0.9527  10.893  0.9496  33.039  1.4418 32.947  1.4412 0.9196472E-01  2.038556  
1 1 1 4  30 16 o 54.968  0.7925 30.253  0.8708  31.651  1.2539  28.952  1.2102  56.193  1.1157 53.742  1.1259 2.450657       1.585035  
1 1 1 4  30 17 o 29.087  1.2114 8.3379  0.6969  6.9218  0.9180  10.264  1.0705  26.228  1.7501 31.946  1.6755 -5.718243      2.422827  
1 1 1 4  30 18 o 59.482  0.8960 35.410  1.0645  33.246  1.4649  37.830  1.5495  57.561  1.2725 61.403  1.2618 -3.841671      1.792004  
1 1 1 4  30 19 o 68.219  0.8426 46.601  1.1405  47.532  1.7326  45.889  1.5149  68.805  1.2591 67.634  1.1199 1.171371       1.685102  
1 1 1 4  30 20 o 34.659  0.9988 12.078  0.6920  11.536  0.9657  12.649  0.9922  33.860  1.4260 35.459  1.3991 -1.599453      1.997697  
1 1 1 4  30 21 o 30.308  1.0955 9.2736  0.6631  8.7148  0.9387  9.8301  0.9367  29.387  1.5971 31.228  1.4998 -1.840502      2.190902  
1 1 1 4  30 22 o 40.865  0.9042 16.876  0.7197  17.105  0.9224  16.520  1.1507  41.252  1.1180 40.477  1.4214 0.7755203      1.808393  
1 1 1 4  30 23 o 17.234  1.8664 3.4581  0.5634  4.4809  0.7319  1.9705  0.8827  21.022  1.7408 13.446  3.3019 7.576054       3.732724  
1 1 1 4  30 24 o 6.9049  2.0929 -0.0043 0.5274  0.2803  0.6650  -0.4866 0.8658  7.2856  2.9445 6.5242  2.9750 0.7613602      4.185730  
1 1 1 4  30 25 f 20.389  1.4437 4.1586  0.5759  3.7084  0.7286  4.9084  0.9403  18.998  1.9174 21.779  2.1587 -2.781013      2.887304  
1 1 1 4  30 26 o 23.301  1.3356 5.6707  0.5958  5.9008  0.7518  5.2820  0.9770  24.051  1.5628 22.551  2.1663 1.500206       2.671206  
1 1 1 4  30 27 o 7.2213  2.2658 -0.1400 0.6199  -0.2260 0.7643  0.0251  1.0595  6.4228  2.8771 8.0199  3.5012 -1.597023      4.531681  
1 1 1 4  30 28 o 27.916  1.3746 8.1493  0.7315  8.2797  0.9123  7.9143  1.2242  28.397  1.6063 27.434  2.2312 0.9636440      2.749261  
1 1 1 4  30 29 o 21.090  1.4101 4.5622  0.5790  4.1690  0.7273  5.2423  0.9566  19.973  1.8208 22.206  2.1538 -2.233374      2.820283  
1 1 1 4  30 30 o 21.857  1.3953 4.9947  0.5957  4.7296  0.7571  5.4258  0.9654  21.222  1.7837 22.492  2.1461 -1.269505      2.790591  
1 1 1 4  30 31 o 15.063  2.0513 2.8941  0.5764  3.6678  0.7435  1.7287  0.9125  18.488  2.0108 11.638  3.5760 6.850412       4.102567  
1 1 1 4  30 32 o 14.986  2.1041 2.6645  0.6066  2.6778  0.7850  2.6446  0.9558  15.424  2.5449 14.548  3.3516 0.8755112      4.208246  
1 1 1 4  30 33 o 23.521  1.6623 6.5208  0.7176  7.1079  0.8915  5.4401  1.2095  25.730  1.7324 21.313  2.8374 4.416992       3.324517  
1 1 1 4  30 34 o 9.3669  2.4444 1.1232  0.6022  0.9242  0.7949  1.3913  0.9227  8.6842  3.3038 10.050  3.6036 -1.365483      4.888865  
1 1 1 4  30 35 o 25.796  1.3842 7.4694  0.7066  7.6522  0.9447  7.2373  1.0647  26.380  1.7905 25.212  2.1115 1.167557       2.768463  
1 1 1 4  30 36 o 16.889  2.8160 3.8694  0.8350  6.6335  1.7160  3.0119  0.9558  19.359  4.5115 14.420  3.3713 4.938686       5.631951  
1 1 1 4  31 0  o 90.465  1.0963 81.932  1.9828  81.932  1.9828  81.932  1.9828  90.465  1.0963 90.465  1.0963 0.000000       0.000000  
1 1 1 4  31 1  o 114.430 0.8385 131.153 1.9189  131.427 2.7199  130.882 2.7077  114.548 1.1872 114.311 1.1844 0.2370987      1.676976  
1 1 1 4  31 2  o 43.160  0.8402 18.647  0.7250  19.429  1.0377  17.902  1.0133  44.043  1.1781 42.276  1.1984 1.766853       1.680456  
1 1 1 4  31 3  o 14.659  2.0067 2.2436  0.5666  2.3645  0.7989  2.1213  0.8035  15.080  2.7511 14.239  2.9221 0.8404140      4.013378  
1 1 1 4  31 4  o 91.242  0.7721 83.359  1.4088  83.776  2.0020  82.949  1.9830  91.468  1.0944 91.016  1.0893 0.4520493      1.544123  
1 1 1 4  31 5  o 72.701  0.8129 52.722  1.1639  54.123  1.8225  51.757  1.5126  73.505  1.2397 71.898  1.0519 1.607285       1.625831  
1 1 1 4  31 6  o 32.064  1.0195 10.306  0.6535  10.698  0.9289  9.9208  0.9196  32.670  1.4217 31.458  1.4616 1.211540       2.038959  
1 1 1 4  31 7  o 47.088  0.8132 22.209  0.7657  21.702  1.0790  22.723  1.0868  46.547  1.1591 47.630  1.1409 -1.083263      1.626401  
1 1 1 4  31 8  o 22.003  1.3256 4.8622  0.5831  5.0443  0.8345  4.6883  0.8152  22.406  1.8623 21.599  1.8870 0.8064594      2.651237  
1 1 1 4  31 9  o 34.408  0.9672 11.875  0.6654  12.095  0.9376  11.652  0.9445  34.731  1.3499 34.086  1.3855 0.6446609      1.934328  
1 1 1 4  31 10 o 25.370  1.2238 6.4661  0.6209  6.4317  0.8775  6.5005  0.8788  25.302  1.7340 25.438  1.7273 -0.1355362     2.447515  
1 1 1 4  31 11 o 78.996  0.7627 62.497  1.2048  61.413  1.6830  63.637  1.7254  78.295  1.0748 79.698  1.0824 -1.403435      1.525409  
1 1 1 4  31 12 o 90.243  0.7854 81.584  1.4172  82.766  2.0302  80.461  1.9793  90.879  1.1170 89.607  1.1044 1.272202       1.570798  
1 1 1 4  31 13 f 78.992  0.8137 62.540  1.2752  62.648  1.9306  62.456  1.6983  79.041  1.2213 78.944  1.0757 0.9690094E-01  1.627430  
1 1 1 4  31 14 o 38.535  0.9263 14.895  0.7135  14.215  0.9991  15.602  1.0193  37.636  1.3273 39.433  1.2924 -1.797245      1.852595  
1 1 1 4  31 15 o 67.562  0.7725 45.751  1.0438  45.071  1.4644  46.453  1.4882  67.052  1.0920 68.073  1.0931 -1.020325      1.545090  
1 1 1 4  31 16 o 46.917  0.9518 22.110  0.8928  21.483  1.2662  22.729  1.2590  46.253  1.3688 47.582  1.3229 -1.328930      1.903583  
1 1 1 4  31 17 o 28.362  1.2534 8.1272  0.7087  7.3580  0.9999  8.9037  1.0046  27.001  1.8517 29.724  1.6899 -2.723845      2.506889  
1 1 1 4  31 18 o 9.8349  2.3535 0.8890  0.5753  1.3477  0.8128  0.4287  0.8143  11.315  3.3550 8.3553  3.3015 2.959267       4.706967  
1 1 1 4  31 19 o 38.350  0.9302 14.795  0.7130  15.536  1.0172  14.080  0.9997  39.297  1.2942 37.403  1.3364 1.893833       1.860362  
1 1 1 4  31 20 o 58.086  0.7973 33.912  0.9261  34.149  1.3215  33.684  1.2983  58.283  1.1337 57.889  1.1214 0.3942604      1.594612  
1 1 1 4  31 21 o 12.925  2.1867 1.8046  0.5699  2.4154  0.8200  1.2339  0.7925  15.047  2.8287 10.802  3.3354 4.245486       4.373384  
1 1 1 4  31 22 o 19.815  1.4915 4.0216  0.5907  3.8466  0.8318  4.1995  0.8390  19.372  2.1470 20.258  2.0708 -0.8863811     2.982909  
1 1 1 4  31 23 o 11.818  2.2532 1.5712  0.5419  1.7044  0.6950  1.3647  0.8654  12.476  2.8471 11.161  3.4932 1.314893       4.506459  
1 1 1 4  31 24 f 14.851  1.9760 2.3939  0.5499  2.4283  0.6885  2.3333  0.9141  15.275  2.2536 14.428  3.2464 0.8465672      3.951911  
1 1 1 4  31 25 f 24.426  1.2701 6.2091  0.5968  6.4235  0.7564  5.8551  0.9716  25.092  1.5071 23.760  2.0447 1.332809       2.540139  
1 1 1 4  31 26 o 10.404  2.3824 1.2206  0.6196  1.7091  0.7737  0.3471  1.0346  12.269  3.1398 8.5397  3.5839 3.729252       4.764771  
1 1 1 4  31 27 o 9.4197  2.5385 0.8506  0.6397  0.8184  0.7897  0.9121  1.0913  9.0259  3.3240 9.8135  3.8376 -0.7875834     5.077003  
1 1 1 4  31 28 o 10.786  2.3531 1.3429  0.5474  1.1295  0.6972  1.6859  0.8839  9.8389  3.1432 11.732  3.5026 -1.893364      4.706150  
1 1 1 4  31 29 o 12.020  2.3015 1.6758  0.5525  1.4338  0.6941  2.0944  0.9129  10.989  3.0516 13.050  3.4461 -2.061081      4.603014  
1 1 1 4  31 30 o 24.256  1.3283 6.1903  0.6288  5.8689  0.7981  6.7163  1.0211  23.584  1.6919 24.928  2.0481 -1.343739      2.656568  
1 1 1 4  31 31 o 7.9933  2.3977 0.4421  0.6225  0.3615  0.7465  0.6260  1.1279  7.2938  3.0518 8.6929  3.6991 -1.399124      4.795493  
1 1 1 4  31 32 o 14.829  2.8488 2.7390  0.7160  2.3931  0.7897  4.3366  1.6971  13.851  2.9395 15.808  4.8809 -1.956533      5.697671  
1 1 1 4  31 33 o 9.1696  2.5672 0.8881  0.6716  0.4084  0.8152  1.9013  1.1847  7.3192  3.1306 11.020  4.0695 -3.700699      5.134351  
1 1 1 4  31 34 o 25.421  1.3361 7.0327  0.6716  8.5840  1.0394  5.9212  0.8799  27.802  1.8694 23.041  1.9093 4.760777       2.672100  
1 1 1 4  32 0  o 4.6472  3.1206 -0.2481 0.7905  -0.2481 0.7905  -0.2481 0.7905  4.6472  3.1206 4.6472  3.1206 0.000000       0.000000  
1 1 1 4  32 1  f 39.934  0.9003 15.987  0.7190  16.166  1.0154  15.807  1.0181  40.159  1.2642 39.709  1.2820 0.4496803      1.800500  
1 1 1 4  32 2  o 92.814  0.7864 86.304  1.4597  85.820  2.0568  86.794  2.0719  92.552  1.1112 93.076  1.1130 -0.5232544     1.572732  
1 1 1 4  32 3  o 24.574  1.2642 6.0782  0.6149  4.9875  0.8537  7.2542  0.8864  22.270  1.9166 26.878  1.6490 -4.607555      2.528336  
1 1 1 4  32 4  o 20.286  1.4477 4.1413  0.5873  4.2146  0.8357  4.0698  0.8255  20.464  2.0419 20.108  2.0527 0.3554688      2.895346  
1 1 1 4  32 5  o 49.139  0.8111 24.170  0.7967  23.178  1.1070  25.236  1.1476  48.094  1.1509 50.184  1.1434 -2.090355      1.622293  
1 1 1 4  32 6  o 22.289  1.3542 4.9952  0.6025  5.4223  0.8630  4.5891  0.8416  23.222  1.8583 21.356  1.9704 1.865910       2.708432  
1 1 1 4  32 7  o 38.785  0.9187 15.089  0.7124  14.674  1.0087  15.501  1.0063  38.252  1.3184 39.318  1.2797 -1.066021      1.837398  
1 1 1 4  32 8  o 40.721  0.8867 16.627  0.7221  16.809  1.0235  16.447  1.0190  40.943  1.2499 40.499  1.2580 0.4433861      1.773368  
1 1 1 4  32 9  o 51.127  0.8053 26.191  0.8232  25.321  1.1516  27.100  1.1772  50.259  1.1457 51.996  1.1320 -1.737011      1.610609  
1 1 1 4  32 10 o 69.585  0.7644 48.533  1.0638  48.532  1.5072  48.534  1.5016  69.585  1.0830 69.586  1.0789 -0.1777649E-02 1.528739  
1 1 1 4  32 11 o 32.907  1.0336 10.902  0.6756  9.3303  0.9457  12.539  0.9653  30.471  1.5519 35.343  1.3657 -4.871920      2.067222  
1 1 1 4  32 12 o 14.897  1.9786 2.3344  0.5705  1.7620  0.8122  2.8918  0.8015  12.888  3.1689 16.907  2.3702 -4.019733      3.957181  
1 1 1 4  32 13 o 67.772  0.7706 46.042  1.0444  46.909  1.4892  45.203  1.4651  68.400  1.0886 67.144  1.0910 1.255615       1.541246  
1 1 1 4  32 14 o 78.361  0.8257 61.713  1.2867  62.514  1.7360  60.737  1.9168  78.941  1.0996 77.780  1.2322 1.161232       1.651453  
1 1 1 4  32 15 o 38.444  1.0454 14.879  0.8034  14.255  1.1321  15.511  1.1402  37.628  1.5043 39.260  1.4522 -1.631840      2.090854  
1 1 1 4  32 16 o 32.320  1.1430 10.552  0.7376  9.8900  1.0459  11.206  1.0405  31.301  1.6706 33.339  1.5604 -2.038002      2.286050  
1 1 1 4  32 17 o 40.697  0.8878 16.649  0.7222  17.428  1.0359  15.913  1.0074  41.624  1.2444 39.770  1.2665 1.854706       1.775539  
1 1 1 4  32 18 o 26.008  1.1898 6.8445  0.6186  6.5751  0.8698  7.1203  0.8799  25.485  1.7064 26.530  1.6584 -1.044413      2.379522  
1 1 1 4  32 19 o 30.145  1.0696 9.1822  0.6448  8.9819  0.9064  9.3874  0.9174  29.811  1.5202 30.480  1.5049 -0.6687450     2.139107  
1 1 1 4  32 20 o 7.6755  2.2018 0.2396  0.5413  -0.0926 0.7551  0.5909  0.7765  6.7627  2.9540 8.5884  3.2659 -1.825704      4.403643  
1 1 1 4  32 21 o 43.232  0.8758 18.890  0.7572  18.989  1.0761  18.793  1.0657  43.343  1.2414 43.121  1.2357 0.2220421      1.751580  
1 1 1 4  32 22 o 43.311  0.8904 18.995  0.7713  19.177  1.0943  18.815  1.0872  43.518  1.2573 43.104  1.2611 0.4141502      1.780813  
1 1 1 4  32 23 o 60.780  0.8111 37.768  0.9568  39.179  1.2277  35.586  1.5270  62.331  0.9848 59.228  1.2891 3.103722       1.622263  
1 1 1 4  32 24 o 26.936  1.2507 7.4169  0.6695  7.0121  0.8894  7.9462  1.0171  26.123  1.7024 27.750  1.8327 -1.626394      2.501347  
1 1 1 4  32 25 o 11.575  2.5356 1.5013  0.6286  1.3176  0.7872  1.8245  1.0444  10.752  3.3251 12.398  3.8290 -1.645396      5.071225  
1 1 1 4  32 26 o 32.462  1.2552 10.981  0.7713  10.944  0.9499  11.053  1.3215  32.604  1.4567 32.319  2.0445 0.2851601      2.510360  
1 1 1 4  32 27 o 9.5637  2.3013 1.0727  0.5389  1.2887  0.6830  0.7163  0.8773  10.435  3.0698 8.6922  3.4293 1.743098       4.602592  
1 1 1 4  32 28 o 5.7869  1.9065 -0.4629 0.5360  -0.2692 0.6821  -0.7754 0.8665  5.7821  2.6376 5.7917  2.7535 -0.9583950E-02 3.812980  
1 1 1 4  32 29 o 8.1400  2.3934 0.3732  0.5888  0.0801  0.6950  1.1183  1.1083  6.4986  2.8364 9.7813  3.8559 -3.282648      4.786722  
1 1 1 4  32 30 o 7.5238  2.4730 -0.3627 0.6809  -0.6875 0.7577  1.0001  1.5520  5.3563  2.5563 9.6914  4.2341 -4.335168      4.945926  
1 1 1 4  32 31 o 24.480  1.5867 6.5808  0.7323  6.2358  0.8909  7.2998  1.2861  23.948  1.8600 25.012  2.5711 -1.063929      3.173369  
1 1 1 4  32 32 o 13.014  2.3772 2.3215  0.6187  2.2219  0.8163  2.4558  0.9485  12.883  3.1827 13.145  3.5319 -0.2616262     4.754341  
1 1 1 4  32 33 o 13.134  2.3375 2.5051  0.6269  2.8845  0.8241  1.9840  0.9659  14.994  2.8509 11.275  3.7051 3.719049       4.674976  
1 1 1 4  33 0  o 25.494  1.7697 6.6119  0.8936  6.6119  0.8936  6.6119  0.8936  25.494  1.7697 25.494  1.7697 0.000000       0.000000  
1 1 1 4  33 1  o 40.616  0.9048 16.539  0.7343  15.557  1.0263  17.569  1.0509  39.379  1.3031 41.853  1.2555 -2.474022      1.809540  
1 1 1 4  33 2  o 27.377  1.1646 7.5372  0.6369  7.0780  0.8968  8.0043  0.9046  26.532  1.6901 28.222  1.6026 -1.690554      2.329113  
1 1 1 4  33 3  o 62.532  0.7726 39.192  0.9662  39.029  1.3606  39.359  1.3724  62.400  1.0902 62.663  1.0951 -0.2626419     1.545252  
1 1 1 4  33 4  o 34.828  0.9773 12.176  0.6808  12.117  0.9623  12.236  0.9633  34.742  1.3849 34.913  1.3795 -0.1709137     1.954697  
1 1 1 4  33 5  o 39.775  0.9029 15.870  0.7182  16.186  1.0218  15.562  1.0096  40.166  1.2719 39.383  1.2818 0.7833824      1.805780  
1 1 1 4  33 6  o 32.007  1.0406 10.292  0.6660  10.158  0.9459  10.423  0.9380  31.799  1.4873 32.215  1.4558 -0.4161053     2.081199  
1 1 1 4  33 7  o 23.641  1.2805 5.6374  0.6029  5.0179  0.8482  6.2702  0.8572  22.318  1.9003 24.965  1.7169 -2.646852      2.561026  
1 1 1 4  33 8  o 13.036  2.2023 1.8020  0.5670  1.8129  0.8121  1.7917  0.7921  13.072  3.1408 13.000  3.0881 0.7206631E-01  4.404686  
1 1 1 4  33 9  o 28.933  1.1065 8.4180  0.6402  8.2043  0.9038  8.6333  0.9070  28.563  1.5820 29.304  1.5475 -0.7409344     2.213052  
1 1 1 4  33 10 o 58.028  0.7854 33.768  0.9113  34.554  1.2997  33.008  1.2782  58.693  1.1072 57.363  1.1141 1.329418       1.570702  
1 1 1 4  33 11 o 40.202  0.8864 16.217  0.7122  17.101  1.0241  15.388  0.9911  41.264  1.2409 39.140  1.2661 2.124321       1.772758  
1 1 1 4  33 12 o 20.305  1.4356 4.1760  0.5824  4.4294  0.8289  3.9289  0.8184  20.919  1.9811 19.690  2.0782 1.229099       2.871169  
1 1 1 4  33 13 o 59.065  0.8846 35.063  1.0446  35.445  1.4991  34.702  1.4564  59.375  1.2624 58.755  1.2394 0.6201553      1.769107  
1 1 1 4  33 14 o 48.968  0.9331 24.132  0.9138  23.654  1.2860  24.620  1.2986  48.477  1.3264 49.459  1.3128 -0.9828186     1.866268  
1 1 1 4  33 15 o 34.480  0.9784 11.984  0.6746  11.695  0.9536  12.273  0.9544  34.062  1.3998 34.899  1.3674 -0.8372765     1.956891  
1 1 1 4  33 16 o 52.892  0.8039 28.127  0.8502  27.291  1.1908  28.995  1.2143  52.090  1.1431 53.695  1.1307 -1.604820      1.607818  
1 1 1 4  33 17 o 24.472  1.2430 6.0672  0.6069  6.6864  0.8781  5.5010  0.8397  25.674  1.7100 23.269  1.8044 2.405418       2.485933  
1 1 1 4  33 18 f 25.617  1.1890 6.6709  0.6091  6.8368  0.8682  6.5101  0.8547  25.932  1.6740 25.301  1.6891 0.6309147      2.378075  
1 1 1 4  33 19 o 27.256  1.1565 7.5734  0.6304  7.7216  0.8954  7.4278  0.8876  27.523  1.6267 26.989  1.6444 0.5343475      2.313066  
1 1 1 4  33 20 o 39.447  0.9188 15.771  0.7247  15.325  1.0203  16.224  1.0294  38.880  1.3122 40.014  1.2863 -1.134235      1.837501  
1 1 1 4  33 21 o 31.279  1.0494 9.9680  0.6559  10.583  0.9373  9.3778  0.9180  32.237  1.4538 30.322  1.5138 1.914421       2.098820  
1 1 1 4  33 22 o 33.053  1.0219 11.135  0.6753  11.577  0.9660  10.713  0.9444  33.699  1.4332 32.408  1.4571 1.291580       2.043820  
1 1 1 4  33 23 o 8.4786  2.3842 0.3309  0.6541  1.1258  0.9556  -0.3699 0.8972  10.262  3.6685 6.6956  3.0465 3.566072       4.768487  
1 1 1 4  33 24 o 24.989  1.4773 6.4896  0.7028  6.2390  0.8639  6.9797  1.2084  24.482  1.7644 25.495  2.3698 -1.012806      2.954541  
1 1 1 4  33 25 o 8.7098  2.4102 0.5213  0.5703  0.1864  0.6742  1.3634  1.0692  6.7710  2.8697 10.649  3.8731 -3.877715      4.820418  
1 1 1 4  33 26 o 6.3626  2.0685 -0.2789 0.5733  -0.0041 0.6680  -1.0471 1.1168  6.2874  2.7621 6.4378  3.0798 -0.1503839     4.136985  
1 1 1 4  33 27 o 8.9422  2.4552 0.8431  0.5850  0.8042  0.6872  0.9455  1.1150  8.4946  3.1036 9.3898  3.8054 -0.8952236     4.910492  
1 1 1 4  33 28 o 5.7111  1.8954 -0.6420 0.5706  -0.1248 0.7507  -1.3497 0.8781  6.2626  2.8264 5.1595  2.5264 1.103095       3.790886  
1 1 1 4  33 29 o 13.658  2.5388 2.5367  0.6912  2.4398  0.8818  2.6910  1.1130  13.677  3.2644 13.640  3.8892 0.3716469E-01  5.077669  
1 1 1 4  33 30 o 11.396  2.3840 1.8128  0.6058  2.1483  0.7878  1.3275  0.9477  12.954  3.0815 9.8371  3.6384 3.117253       4.767943  
1 1 1 4  33 31 o 8.2636  2.2743 0.5036  0.5715  -0.1882 0.7107  1.7696  0.9614  5.7495  2.6508 10.778  3.6963 -5.028178      4.548552  
1 1 1 4  33 32 o 6.4670  2.0825 -0.1177 0.5628  -0.5568 0.6920  0.7395  0.9669  5.0392  2.4140 7.8949  3.3942 -2.855701      4.165085  
1 1 1 4  34 0  o 20.344  2.0759 4.2874  0.8288  4.2874  0.8288  4.2874  0.8288  20.344  2.0759 20.344  2.0759 0.000000       0.000000  
1 1 1 4  34 1  o 17.170  1.7812 3.0757  0.5742  4.1106  0.8286  2.1196  0.7964  20.173  2.0537 14.167  2.9109 6.006557       3.562479  
1 1 1 4  34 2  o 42.425  0.8634 18.065  0.7325  17.937  1.0396  18.192  1.0324  42.274  1.2296 42.575  1.2124 -0.3016167     1.726796  
1 1 1 4  34 3  o 6.9783  2.1233 -0.0989 0.5448  -0.3928 0.7615  0.2091  0.7796  6.2817  2.8402 7.6749  3.1572 -1.393175      4.246690  
1 1 1 4  34 4  o 22.087  1.3686 4.9301  0.6019  4.3516  0.8417  5.5354  0.8611  20.749  2.0284 23.424  1.8380 -2.675167      2.737275  
1 1 1 4  34 5  o 20.829  1.4666 4.4222  0.5993  3.3959  0.8359  5.5083  0.8598  18.297  2.2842 23.361  1.8403 -5.063959      2.933288  
1 1 1 4  34 6  o 34.464  0.9739 11.944  0.6712  11.715  0.9492  12.174  0.9493  34.131  1.3905 34.797  1.3641 -0.6656723     1.947838  
1 1 1 4  34 7  o 30.461  1.0503 9.3406  0.6398  9.2098  0.9015  9.4733  0.9082  30.245  1.4904 30.676  1.4803 -0.4309521     2.100572  
1 1 1 4  34 8  o 32.772  1.0115 10.811  0.6629  10.703  0.9389  10.919  0.9362  32.606  1.4398 32.937  1.4211 -0.3308907     2.023058  
1 1 1 4  34 9  o 31.324  1.0466 9.8818  0.6550  10.501  0.9367  9.2895  0.9163  32.288  1.4505 30.360  1.5091 1.928190       2.093177  
1 1 1 4  34 10 o 47.678  0.8335 22.851  0.7943  23.925  1.1281  21.796  1.1185  48.794  1.1560 46.562  1.2011 2.231339       1.667047  
1 1 1 4  34 11 o 33.286  1.1132 11.195  0.7403  11.013  1.0664  11.364  1.0285  33.016  1.6149 33.555  1.5325 -0.5386658     2.226308  
1 1 1 4  34 12 o 14.168  2.2593 2.1826  0.6294  1.6846  0.8886  2.6840  0.8917  12.467  3.4495 15.870  2.9185 -3.403388      4.518501  
1 1 1 4  34 13 o 34.730  1.0340 12.271  0.7104  11.438  1.0647  12.939  0.9537  33.631  1.5829 35.829  1.3309 -2.197739      2.068094  
1 1 1 4  34 14 o 47.564  0.8250 22.756  0.7844  21.876  1.0932  23.690  1.1262  46.616  1.1726 48.513  1.1608 -1.896629      1.649963  
1 1 1 4  34 15 o 10.358  2.2901 1.1403  0.5267  1.0873  0.7494  1.1922  0.7405  10.170  3.2598 10.546  3.2176 -0.3766813     4.580297  
1 1 1 4  34 16 o 20.419  1.3887 4.2776  0.5662  3.9557  0.7915  4.6147  0.8101  19.618  2.0173 21.219  1.9089 -1.601166      2.777348  
1 1 1 4  34 17 o 8.6625  2.2673 0.6586  0.5303  0.9118  0.7494  0.4048  0.7504  9.4470  3.2611 7.8780  3.1509 1.569020       4.534645  
1 1 1 4  34 18 o 45.679  0.8493 21.114  0.7758  20.959  1.0996  21.267  1.0948  45.509  1.2081 45.849  1.1939 -0.3400536     1.698550  
1 1 1 4  34 19 o 23.343  1.2936 5.6112  0.6036  5.8492  0.8600  5.3801  0.8474  23.840  1.8037 22.846  1.8547 0.9944744      2.587139  
1 1 1 4  34 20 o 17.402  1.6391 3.1843  0.5689  2.8892  0.7961  3.4922  0.8132  16.545  2.4057 18.259  2.2268 -1.713568      3.278118  
1 1 1 4  34 21 o 21.769  1.5004 4.9589  0.6416  5.0000  1.0063  4.9307  0.8329  21.751  2.3133 21.786  1.9115 -0.3528214E-01 3.000847  
1 1 1 4  34 22 o 32.744  1.2275 11.117  0.8013  12.420  1.1625  9.9374  1.1059  34.607  1.6795 30.881  1.7907 3.726088       2.455044  
1 1 1 4  34 23 o 10.162  2.6452 0.9912  0.7315  0.3444  0.9409  1.9792  1.1630  7.9732  3.3853 12.351  4.0656 -4.377541      5.290463  
1 1 1 4  34 24 o 14.258  2.2422 2.7447  0.5989  3.2016  0.7053  1.5635  1.1339  17.333  2.0345 11.182  3.9962 6.150606       4.484306  
1 1 1 4  34 25 o 7.6837  2.2232 0.3206  0.5441  -0.0615 0.6879  0.9591  0.8892  6.1725  2.7482 9.1948  3.4954 -3.022266      4.446360  
1 1 1 4  34 26 o 11.973  2.3644 1.8227  0.5887  1.9277  0.7829  1.6861  0.8931  12.519  3.1318 11.426  3.5432 1.092257       4.728867  
1 1 1 4  34 27 o 16.964  2.2326 3.6281  0.7168  3.8425  0.9253  3.3063  1.1334  18.272  2.5318 15.656  3.6781 2.615947       4.465233  
1 1 1 4  34 28 o 6.5911  2.1464 -0.4202 0.6120  -0.8891 0.7458  0.5465  1.0708  5.0075  2.4227 8.1746  3.5439 -3.167106      4.292835  
1 1 1 4  34 29 o 16.203  1.9175 3.2338  0.5766  3.3245  0.7285  3.0816  0.9436  17.125  2.1268 15.282  3.1912 1.843730       3.835021  
1 1 1 4  34 30 o 10.508  2.4068 1.5124  0.5627  1.1946  0.7037  2.0762  0.9373  9.2988  3.1624 11.717  3.6291 -2.417806      4.813672  
1 1 1 4  35 0  o 31.462  1.4340 9.9968  0.8983  9.9968  0.8983  9.9968  0.8983  31.462  1.4340 31.462  1.4340 0.000000       0.000000  
1 1 1 4  35 1  f 27.428  1.1052 7.5894  0.6062  7.5932  0.8592  7.5857  0.8555  27.434  1.5660 27.422  1.5599 0.1255798E-01  2.210305  
1 1 1 4  35 2  o 24.504  1.2098 6.0696  0.5928  6.1850  0.8370  5.9535  0.8397  24.740  1.6915 24.267  1.7302 0.4733486      2.419674  
1 1 1 4  35 3  o 11.873  2.2272 1.5135  0.5427  1.2454  0.7692  1.7792  0.7658  10.872  3.2719 12.874  3.0227 -2.001866      4.454431  
1 1 1 4  35 4  o 47.152  0.8199 22.330  0.7729  23.158  1.1097  21.550  1.0771  48.000  1.1560 46.303  1.1631 1.697582       1.639866  
1 1 1 4  35 5  o 10.310  2.3273 1.0831  0.5492  1.3366  0.7797  0.8334  0.7738  11.205  3.2748 9.4147  3.3077 1.790524       4.654543  
1 1 1 4  35 6  o 24.191  1.2097 5.9210  0.5851  5.9489  0.8387  5.8947  0.8166  24.243  1.7298 24.138  1.6915 0.1043854      2.419405  
1 1 1 4  35 7  o 24.829  1.1982 6.2399  0.5946  6.5253  0.8458  5.9609  0.8362  25.396  1.6653 24.263  1.7231 1.133043       2.396333  
1 1 1 4  35 8  o 45.147  0.8959 20.407  0.8022  19.657  1.0594  21.414  1.2281  44.197  1.1985 46.097  1.3321 -1.899246      1.791881  
1 1 1 4  35 9  o 26.738  1.2737 7.2592  0.6789  6.5240  0.9507  8.0242  0.9698  25.340  1.8759 28.137  1.7234 -2.797514      2.547384  
1 1 1 4  35 10 o 18.233  1.7058 3.4161  0.6211  3.6709  0.8902  3.1744  0.8672  18.907  2.3540 17.559  2.4693 1.348078       3.411535  
1 1 1 4  35 11 o 28.933  1.1423 8.3788  0.6567  9.6056  0.9977  7.4409  0.8723  30.776  1.6208 27.090  1.6100 3.686384       2.284586  
1 1 1 4  35 12 o 8.3504  2.1842 0.4663  0.5243  1.0711  0.7527  -0.1035 0.7306  10.091  3.2702 6.6095  2.8962 3.481965       4.368319  
1 1 1 4  35 13 o 26.278  1.1421 7.0415  0.5992  6.5827  0.8483  7.4983  0.8465  25.407  1.6694 27.150  1.5590 -1.743141      2.284139  
1 1 1 4  35 14 o 7.5749  2.1664 0.2474  0.5303  -0.1636 0.7492  0.6601  0.7508  6.5211  2.8891 8.6287  3.2290 -2.107650      4.332804  
1 1 1 4  35 15 o 15.606  1.8175 2.6285  0.5397  1.9227  0.7534  3.3728  0.7736  13.181  2.9343 18.030  2.1453 -4.849477      3.634900  
1 1 1 4  35 16 o 8.1027  2.1579 0.4121  0.5227  1.0416  0.7459  -0.1951 0.7326  9.8495  3.2561 6.3558  2.8328 3.493767       4.315853  
1 1 1 4  35 17 o 15.851  1.7132 2.6505  0.5430  2.7132  0.7679  2.5878  0.7680  16.049  2.3924 15.654  2.4530 0.3955202      3.426496  
1 1 1 4  35 18 o 23.044  1.2734 5.4864  0.5857  5.9038  0.8307  5.0738  0.8259  23.943  1.7349 22.146  1.8646 1.796486       2.546851  
1 1 1 4  35 19 f 22.735  1.4384 5.3631  0.6455  5.7001  1.0085  5.1292  0.8402  23.267  2.1672 22.204  1.8919 1.062534       2.876830  
1 1 1 4  35 20 o 18.599  2.1161 3.7869  0.7734  3.3636  0.9879  4.4567  1.2429  17.395  2.8397 19.804  3.1381 -2.409168      4.232209  
1 1 1 4  35 21 o 8.6807  2.4826 0.5881  0.7073  1.0783  0.9205  -0.1184 1.1050  9.7561  3.5893 7.6053  3.4309 2.150734       4.965240  
1 1 1 4  35 22 o 8.4924  2.3593 0.6144  0.5833  0.3406  0.7565  1.0156  0.9159  7.4256  3.0873 9.5593  3.5685 -2.133673      4.718626  
1 1 1 4  35 23 o 9.1618  2.4107 0.9359  0.5930  1.2201  0.8846  0.7039  0.7992  9.9596  3.5326 8.3641  3.2813 1.595534       4.821429  
1 1 1 4  35 24 o 12.732  2.4250 2.0676  0.6367  1.7901  0.9061  2.3384  0.8950  11.770  3.5529 13.694  3.3014 -1.924293      4.850029  
1 1 1 4  35 25 o 6.4916  2.0684 -0.3019 0.5676  -0.8176 0.7267  0.5047  0.9089  5.0577  2.4351 7.9255  3.3441 -2.867793      4.136776  
1 1 1 4  35 26 o 20.561  1.7730 4.9794  0.6708  5.1604  0.8212  4.6163  1.1630  21.749  1.8880 19.373  3.0017 2.375521       3.546040  
1 1 1 4  35 27 o 7.1654  2.2466 0.0853  0.5785  -0.2174 0.6824  0.8585  1.0906  5.6653  2.6061 8.6655  3.6601 -3.000252      4.493115  
1 1 1 4  35 28 o 7.4397  2.2123 0.3407  0.5504  -0.0990 0.6817  1.1634  0.9326  5.8004  2.6435 9.0790  3.5481 -3.278564      4.424631  
1 1 1 4  35 29 o 18.960  1.6637 4.1639  0.6049  3.8007  0.7455  4.8637  1.0348  18.169  2.0516 19.751  2.6196 -1.582382      3.327398  
1 1 1 4  36 0  o 30.378  1.4533 9.3380  0.8787  9.3380  0.8787  9.3380  0.8787  30.378  1.4533 30.378  1.4533 0.000000       0.000000  
1 1 1 4  36 1  o 11.167  2.2432 1.3415  0.5250  1.4504  0.7497  1.2367  0.7353  11.573  3.1535 10.760  3.1911 0.8133488      4.486432  
1 1 1 4  36 2  o 18.614  1.4855 3.5459  0.5474  2.9295  0.7617  4.2045  0.7873  16.908  2.2525 20.320  1.9373 -3.412062      2.970989  
1 1 1 4  36 3  o 19.675  1.4131 3.9469  0.5559  4.0521  0.7934  3.8455  0.7792  19.934  1.9901 19.416  2.0067 0.5179424      2.826125  
1 1 1 4  36 4  o 20.823  1.3470 4.4203  0.5601  4.7168  0.7940  4.1266  0.7902  21.531  1.8440 20.115  1.9641 1.415289       2.694054  
1 1 1 4  36 5  o 27.979  1.1442 7.9132  0.6355  7.7339  0.8445  8.1474  0.9650  27.636  1.5279 28.322  1.7037 -0.6863194     2.288420  
1 1 1 4  36 6  f 14.698  2.1144 2.3432  0.5999  2.3543  0.8522  2.3323  0.8448  14.731  2.9965 14.664  2.9839 0.6645489E-01  4.228834  
1 1 1 4  36 7  o 13.298  2.2528 1.9463  0.5920  2.1480  0.8499  1.7563  0.8251  13.988  3.1186 12.607  3.2518 1.380438       4.505556  
1 1 1 4  36 8  o 21.086  1.5099 4.5841  0.6367  4.5710  0.8988  4.5974  0.9021  21.056  2.1344 21.116  2.1362 -0.5996895E-01 3.019758  
1 1 1 4  36 9  o 18.733  1.5883 3.5975  0.5900  3.9672  0.9087  3.3280  0.7759  19.531  2.3263 17.935  2.1630 1.595509       3.176506  
1 1 1 4  36 10 o 18.992  1.4441 3.7271  0.5480  3.5421  0.7754  3.9116  0.7745  18.506  2.0951 19.479  1.9879 -0.9735355     2.888129  
1 1 1 4  36 11 o 18.868  1.4698 3.6883  0.5520  4.1397  0.7881  3.2536  0.7734  20.036  1.9668 17.700  2.1847 2.335995       2.939617  
1 1 1 4  36 12 o 5.9659  1.9274 -0.4598 0.5226  -0.7514 0.7296  -0.1524 0.7489  5.4066  2.5510 6.5252  2.8900 -1.118573      3.854821  
1 1 1 4  36 13 o 14.649  1.9501 2.3612  0.5512  1.6481  0.7725  3.1008  0.7868  12.086  3.1603 17.212  2.2856 -5.125854      3.900181  
1 1 1 4  36 14 o 13.832  2.0346 2.1283  0.5444  2.0007  0.7795  2.2498  0.7608  13.365  2.9913 14.299  2.7586 -0.9340487     4.069115  
1 1 1 4  36 15 f 8.2673  2.1769 0.5156  0.5158  1.0580  0.7419  0.0085  0.7174  9.8469  3.2473 6.6877  2.9000 3.159213       4.353772  
1 1 1 4  36 16 o 13.288  2.2874 2.1197  0.6114  1.4994  0.9517  2.5558  0.7979  11.376  3.6761 15.201  2.7230 -3.825396      4.574784  
1 1 1 4  36 17 f 13.002  2.6606 2.0989  0.7338  2.2785  0.9429  1.8231  1.1686  13.840  3.4214 12.164  4.0755 1.676578       5.321235  
1 1 1 4  36 18 o 16.599  2.3569 3.2594  0.7491  3.2730  0.9580  3.2381  1.2017  17.109  2.7998 16.089  3.7922 1.019257       4.713761  
1 1 1 4  36 19 o 10.222  2.5549 1.2286  0.6579  0.9975  0.9304  1.4598  0.9305  9.5359  3.5894 10.908  3.6367 -1.372025      5.109730  
1 1 1 4  36 20 o 6.2207  2.0429 -0.4832 0.6140  -0.3747 0.8508  -0.6011 0.8871  6.3185  2.9080 6.1228  2.8701 0.1956558      4.085826  
1 1 1 4  36 21 o 15.988  1.9489 2.9301  0.6051  3.1585  0.9262  2.7600  0.7992  16.315  2.9464 15.660  2.5517 0.6549702      3.897772  
1 1 1 4  36 22 o 22.801  1.3606 5.5437  0.6181  6.2587  0.9077  4.9255  0.8439  24.204  1.8751 21.399  1.9719 2.804419       2.721116  
1 1 1 4  36 23 o 22.478  1.3680 5.4805  0.6150  5.4575  0.8729  5.5032  0.8666  22.421  1.9466 22.536  1.9228 -0.1152859     2.736075  
1 1 1 4  36 24 o 10.493  2.2803 1.3866  0.6381  2.4714  0.8816  0.1928  0.9247  13.774  3.2488 7.2126  3.2007 6.561699       4.560667  
1 1 1 4  36 25 o 9.8751  2.5388 1.3132  0.6219  1.2332  0.7509  1.4877  1.1096  9.6383  3.2670 10.112  3.8870 -0.4737091     5.077555  
1 1 1 4  36 26 o 7.1896  2.1568 0.4431  0.5493  0.6642  0.6841  0.0419  0.9217  7.6197  3.0212 6.7595  3.0788 0.8601813      4.313557  
1 1 1 4  36 27 o 11.342  2.3828 1.8781  0.5717  1.8691  0.7131  1.8942  0.9567  11.749  3.0189 10.936  3.6875 0.8131189      4.765631  
1 1 1 4  37 0  o 5.6075  3.4407 0.3297  0.7259  0.3297  0.7259  0.3297  0.7259  5.6075  3.4407 5.6075  3.4407 0.000000       0.000000  
1 1 1 4  37 1  o 7.4213  2.1921 0.1890  0.5391  0.0769  0.7114  0.3402  0.8261  6.8806  2.9331 7.9620  3.2584 -1.081446      4.384128  
1 1 1 4  37 2  f 8.5560  2.2749 0.4090  0.5952  1.2253  0.8441  -0.3980 0.8393  10.625  3.4637 6.4870  2.9502 4.138143       4.549788  
1 1 1 4  37 3  o 14.340  2.1789 2.2809  0.6075  2.0196  0.8486  2.5556  0.8700  13.429  3.2004 15.251  2.9577 -1.822145      4.357843  
1 1 1 4  37 4  o 14.954  2.1102 2.4459  0.6177  3.0970  0.8891  1.8382  0.8589  17.143  2.5931 12.766  3.3297 4.376664       4.220331  
1 1 1 4  37 5  o 24.432  1.3710 6.1503  0.6698  6.1887  0.9583  6.1137  0.9364  24.500  1.9558 24.364  1.9217 0.1361637      2.741937  
1 1 1 4  37 6  o 26.883  1.2152 7.4487  0.6478  6.9819  0.9620  7.8359  0.8762  26.059  1.8458 27.708  1.5811 -1.649042      2.430434  
1 1 1 4  37 7  f 18.878  1.4634 3.6938  0.5525  3.6687  0.7828  3.7186  0.7799  18.810  2.0808 18.945  2.0583 -0.1348343     2.926850  
1 1 1 4  37 8  o 22.746  1.2517 5.3199  0.5691  5.4443  0.7985  5.1914  0.8113  23.029  1.7337 22.463  1.8059 0.5660133      2.503442  
1 1 1 4  37 9  o 8.8172  2.2586 0.7516  0.5163  0.8807  0.7227  0.6170  0.7380  9.2319  3.2010 8.4025  3.1872 0.8293800      4.517123  
1 1 1 4  37 10 o 24.703  1.1981 6.2729  0.5895  6.9967  0.8422  5.5774  0.8255  26.133  1.6113 23.273  1.7735 2.859333       2.396200  
1 1 1 4  37 11 o 7.5169  2.1761 0.3074  0.5227  0.1730  0.7363  0.4439  0.7422  7.1519  3.0135 7.8819  3.1401 -0.7299948     4.352148  
1 1 1 4  37 12 o 8.2131  2.0727 0.3041  0.5302  1.3601  0.7585  -0.7046 0.7413  10.935  3.2407 5.4912  2.5852 5.443674       4.145494  
1 1 1 4  37 13 o 14.801  2.1044 2.4848  0.6028  2.2481  0.9264  2.6586  0.7939  13.865  3.3692 15.737  2.5223 -1.872324      4.208749  
1 1 1 4  37 14 o 8.8409  2.5557 0.5776  0.7066  0.4034  0.9181  0.8305  1.1067  8.1465  3.3949 9.5352  3.8212 -1.388707      5.111454  
1 1 1 4  37 15 o 25.492  1.6306 7.0163  0.8097  7.0049  1.0372  7.0340  1.2958  25.687  2.0188 25.297  2.5612 0.3902245      3.261165  
1 1 1 4  37 16 o 8.6592  2.4269 0.6481  0.6410  1.0344  0.9117  0.2705  0.9014  9.6186  3.5663 7.6998  3.2926 1.918732       4.853866  
1 1 1 4  37 17 f 9.6637  2.5433 1.0343  0.6930  0.4032  1.1076  1.4404  0.8884  8.4842  3.6396 10.843  3.5534 -2.358862      5.086592  
1 1 1 4  37 18 o 11.919  2.3642 1.7610  0.5839  1.9527  0.8772  1.6085  0.7824  12.449  3.4199 11.388  3.2652 1.060806       4.728317  
1 1 1 4  37 19 o 9.3300  2.1371 0.9068  0.5373  1.7838  0.7571  0.0172  0.7625  12.051  3.1184 6.6092  2.9231 5.441624       4.274168  
1 1 1 4  37 20 o 17.855  1.6438 3.5368  0.5857  3.7997  0.8312  3.2775  0.8254  18.580  2.2368 17.131  2.4093 1.448856       3.287538  
1 1 1 4  37 21 o 16.624  1.7339 3.1624  0.5748  3.4241  0.8162  2.9048  0.8097  17.396  2.3460 15.853  2.5538 1.542871       3.467757  
1 1 1 4  37 22 o 10.927  2.5436 1.6697  0.6521  1.8821  0.9002  1.4351  0.9459  11.674  3.5447 10.180  3.6489 1.493885       5.087185  
1 1 1 4  37 23 o 21.310  1.6563 5.2180  0.7058  5.2106  1.0050  5.2252  0.9915  21.272  2.3624 21.349  2.3221 -0.7730484E-01 3.312577  
1 1 1 4  37 24 o 7.2255  2.1793 0.4463  0.5562  0.3682  0.7812  0.5267  0.7921  7.0352  3.0381 7.4157  3.1251 -0.3804507     4.358507  
1 1 1 4  37 25 o 6.8619  2.1357 0.2951  0.5437  0.1934  0.6747  0.4836  0.9184  6.3070  2.7733 7.4168  3.2486 -1.109743      4.271373  
1 1 1 4  38 0  o 20.314  2.7609 4.3744  1.1048  4.3744  1.1048  4.3744  1.1048  20.314  2.7609 20.314  2.7609 0.000000       0.000000  
1 1 1 4  38 1  o 12.066  2.5624 1.5712  0.7426  0.5689  1.0325  2.6454  1.0688  9.0272  3.6603 15.105  3.5867 -6.077679      5.124708  
1 1 1 4  38 2  o 23.055  1.7528 5.6265  0.8082  5.5852  1.1385  5.6685  1.1475  22.970  2.4783 23.139  2.4795 -0.1699219     3.505686  
1 1 1 4  38 3  o 16.689  2.2022 3.2754  0.6905  2.1748  1.0514  4.1102  0.9157  13.608  3.7465 19.770  2.3159 -6.161745      4.404495  
1 1 1 4  38 4  o 23.244  1.4482 5.6247  0.6731  5.6797  0.9461  5.5684  0.9579  23.370  2.0243 23.119  2.0716 0.2511902      2.896446  
1 1 1 4  38 5  o 21.330  1.5614 4.7778  0.6629  4.2256  0.9313  5.3449  0.9437  20.025  2.3252 22.635  2.0846 -2.610178      3.122860  
1 1 1 4  38 6  o 45.143  0.9905 20.773  0.8937  21.853  1.2813  19.751  1.2471  46.296  1.3839 43.991  1.4175 2.304417       1.981010  
1 1 1 4  38 7  f 33.023  1.1680 11.225  0.7714  11.348  1.0867  11.100  1.0951  33.215  1.6358 32.832  1.6678 0.3833275      2.336079  
1 1 1 4  38 8  o 20.654  1.6285 4.5212  0.6723  4.7415  0.9632  4.3119  0.9388  21.158  2.2762 20.150  2.3296 1.007881       3.256985  
1 1 1 4  38 9  o 7.4927  2.1704 -0.1263 0.6076  1.0005  0.8679  -1.2091 0.8508  9.6601  3.4919 5.3253  2.5784 4.334805       4.340722  
1 1 1 4  38 10 o 22.708  1.7569 5.7329  0.7649  6.2447  0.9867  4.9621  1.2109  24.307  2.0296 21.108  2.8683 3.199165       3.513766  
1 1 1 4  38 11 o 11.445  2.6716 1.5880  0.7003  1.3935  0.9073  1.8745  1.1014  10.748  3.5910 12.143  3.9566 -1.395838      5.343218  
1 1 1 4  38 12 o 5.9721  2.0334 -1.1530 0.6827  -1.4450 0.8674  -0.6775 1.1068  5.1073  2.5034 6.8369  3.2050 -1.729617      4.066786  
1 1 1 4  38 13 o 20.724  1.7131 4.7157  0.7037  4.0908  1.0026  5.3224  0.9878  19.224  2.6076 22.223  2.2224 -2.999340      3.426198  
1 1 1 4  38 14 o 22.738  1.5172 5.5649  0.6894  5.6376  0.9607  5.4878  0.9898  22.928  2.0950 22.547  2.1950 0.3809624      3.034299  
1 1 1 4  38 15 o 7.8000  2.2733 0.4667  0.5790  0.2267  0.8754  0.6533  0.7719  7.4150  3.2093 8.1850  3.2207 -0.7699299     4.546689  
1 1 1 4  38 16 o 21.708  1.3697 5.0521  0.5945  4.9526  0.8323  5.1557  0.8496  21.490  1.9366 21.925  1.9374 -0.4354801     2.739326  
1 1 1 4  38 17 o 9.1970  2.3034 0.9965  0.5362  0.7924  0.7580  1.2008  0.7585  8.5272  3.2314 9.8667  3.2834 -1.339527      4.606790  
1 1 1 4  38 18 o 7.2017  2.1373 0.2743  0.5380  -0.1450 0.7459  0.7290  0.7768  6.1524  2.7936 8.2510  3.2354 -2.098565      4.274581  
1 1 1 4  38 19 o 19.150  1.5608 4.1241  0.5923  4.8058  0.8515  3.4851  0.8244  20.837  2.0432 17.464  2.3601 3.372391       3.121667  
1 1 1 4  38 20 o 17.350  1.9934 3.6375  0.6735  3.8627  0.9407  3.4007  0.9647  18.184  2.5867 16.517  3.0337 1.666689       3.986747  
1 1 1 4  38 21 o 6.0066  1.9943 -0.3920 0.6114  -0.4552 0.8725  -0.3311 0.8569  5.9474  2.8013 6.0658  2.8393 -0.1183658     3.988594  
1 1 1 4  38 22 o 11.830  2.2679 1.8344  0.5975  0.9544  0.7860  3.0390  0.9196  8.5156  3.2719 15.144  3.1415 -6.628543      4.535896  
1 1 1 4  38 23 o 7.6229  2.2246 0.6742  0.5511  0.5996  0.7743  0.7509  0.7846  7.4290  3.1083 7.8168  3.1834 -0.3878918     4.449166  
1 1 1 4  39 0  o 3.4528  2.4771 -0.8669 0.7218  -0.8669 0.7218  -0.8669 0.7218  3.4528  2.4771 3.4528  2.4771 0.000000       0.000000  
1 1 1 4  39 1  o 9.1148  2.2850 0.8931  0.5308  1.1376  0.7502  0.6479  0.7512  9.9197  3.2654 8.3099  3.1973 1.609789       4.570094  
1 1 1 4  39 2  o 21.540  1.3482 4.8839  0.5806  4.9391  0.8147  4.8270  0.8276  21.679  1.8791 21.401  1.9337 0.2780304      2.696314  
1 1 1 4  39 3  o 15.266  1.9031 2.6230  0.5552  1.8311  0.7650  3.5038  0.8069  12.464  3.0823 18.068  2.2330 -5.603687      3.806124  
1 1 1 4  39 4  o 11.955  2.3207 1.7394  0.5744  1.9016  0.7617  1.5256  0.8745  12.717  3.0331 11.192  3.5133 1.525227       4.641421  
1 1 1 4  39 5  o 17.466  1.7470 3.3349  0.6052  3.3152  0.8068  3.3603  0.9153  17.504  2.3046 17.427  2.6261 0.7700729E-01  3.493901  
1 1 1 4  39 6  o 10.988  2.4432 1.4485  0.5898  1.3258  0.7645  1.6288  0.9270  10.518  3.2815 11.457  3.6207 -0.9386539     4.886499  
1 1 1 4  39 7  o 20.175  1.7656 4.1980  0.6657  3.7419  0.7939  5.2788  1.2221  18.692  2.1236 21.658  2.8214 -2.966101      3.531251  
1 1 1 4  39 8  f 10.203  2.5288 1.0886  0.6110  0.7550  0.7428  1.7866  1.0746  8.5635  3.2104 11.843  3.9081 -3.279603      5.057657  
1 1 1 4  39 9  o 13.541  2.2313 2.2062  0.5910  2.3333  0.7884  2.0432  0.8929  14.181  2.8800 12.901  3.4089 1.280287       4.462632  
1 1 1 4  39 10 o 18.187  1.6487 3.5787  0.5962  3.9764  0.9052  3.2740  0.7922  19.039  2.3772 17.335  2.2852 1.704941       3.297416  
1 1 1 4  39 11 o 17.706  1.7394 3.5327  0.6033  3.1868  0.9155  3.7983  0.8022  16.714  2.7388 18.699  2.1450 -1.984844      3.478814  
1 1 1 4  39 12 o 25.683  1.2849 7.0321  0.6542  6.8896  0.9850  7.1446  0.8751  25.339  1.9437 26.027  1.6812 -0.6888828     2.569898  
1 1 1 4  39 13 f 8.3534  2.1956 0.6718  0.5280  1.2075  0.7419  0.1224  0.7514  9.9188  3.2473 6.7879  2.9561 3.130901       4.391294  
1 1 1 4  39 14 f 14.492  1.9605 2.4938  0.5493  3.4529  0.7906  1.5992  0.7636  17.704  2.2329 11.279  3.2231 6.425021       3.920962  
1 1 1 4  39 15 o 18.878  1.5140 3.9345  0.5660  3.2851  0.7836  4.6429  0.8184  17.122  2.2882 20.633  1.9831 -3.511307      3.027993  
1 1 1 4  39 16 o 14.778  1.9451 2.6301  0.5566  2.0000  0.7671  3.3309  0.8089  12.492  3.0847 17.064  2.3703 -4.572275      3.890207  
1 1 1 4  39 17 o 15.094  2.0843 2.8101  0.6025  2.9013  0.9087  2.7386  0.8047  15.158  3.1046 15.030  2.7817 0.1283989      4.168509  
1 1 1 4  39 18 f 18.152  1.8406 3.9092  0.6629  4.4531  0.9471  3.3870  0.9281  19.586  2.4178 16.717  2.7758 2.869017       3.681123  
1 1 1 4  39 19 o 8.9297  2.3372 0.9285  0.6275  0.0466  0.8798  1.8417  0.8952  6.6667  3.0289 11.193  3.5604 -4.526013      4.674444  
1 1 1 4  39 20 f 10.372  2.4003 1.5182  0.5898  1.0546  0.7932  2.0911  0.8819  8.7636  3.3102 11.981  3.4768 -3.217746      4.800555  
1 1 1 4  39 21 o 5.9413  1.9362 -0.3055 0.5563  -0.9842 0.7674  0.4459  0.8074  4.8211  2.3609 7.0614  3.0695 -2.240333      3.872450  
1 1 1 4  40 0  o 29.412  1.5185 8.8950  0.8882  8.8950  0.8882  8.8950  0.8882  29.412  1.5185 29.412  1.5185 0.000000       0.000000  
1 1 1 4  40 1  o 11.126  2.2425 1.5093  0.5297  1.7948  0.7545  1.2318  0.7438  12.175  3.0916 10.076  3.2493 2.099415       4.485074  
1 1 1 4  40 2  o 5.4491  1.8124 -0.6053 0.5125  -0.3194 0.7294  -0.8840 0.7202  5.8820  2.7010 5.0161  2.4173 0.8659706      3.624751  
1 1 1 4  40 3  o 10.625  2.1676 1.1858  0.5528  0.3187  0.7241  2.3970  0.8558  7.1832  3.0057 14.067  3.1242 -6.883548      4.335278  
1 1 1 4  40 4  o 12.330  2.1898 1.9374  0.5657  2.5049  0.7562  1.2161  0.8525  14.717  2.6672 9.9426  3.4738 4.773980       4.379683  
1 1 1 4  40 5  o 15.588  1.9388 2.7442  0.5842  2.1861  0.7693  3.5043  0.8978  13.523  2.9272 17.653  2.5430 -4.129791      3.877500  
1 1 1 4  40 6  o 21.476  1.3630 4.9390  0.5830  5.5337  0.8388  4.3833  0.8109  22.789  1.8404 20.163  2.0108 2.626261       2.725915  
1 1 1 4  40 7  o 7.4440  2.0542 0.1388  0.5494  -1.0855 0.8181  1.1446  0.7415  5.1929  2.5179 9.6951  3.2464 -4.502213      4.108399  
1 1 1 4  40 8  o 22.010  1.4305 5.2278  0.6247  5.2259  0.9422  5.2293  0.8345  21.901  2.1510 22.119  1.8864 -0.2178116     2.861058  
1 1 1 4  40 9  o 16.314  1.7301 2.9810  0.5638  2.8282  0.7973  3.1339  0.7973  15.846  2.5160 16.783  2.3754 -0.9370251     3.460151  
1 1 1 4  40 10 o 38.859  0.9400 15.663  0.7303  15.454  1.0174  15.884  1.0489  38.604  1.3177 39.113  1.3409 -0.5083733     1.880010  
1 1 1 4  40 11 o 18.685  1.5413 3.8820  0.5752  3.9118  0.7966  3.8495  0.8315  18.813  2.1172 18.557  2.2404 0.2557774      3.082531  
1 1 1 4  40 12 o 7.4275  1.9703 0.0741  0.5201  1.3833  0.7361  -1.2306 0.7349  10.255  3.2242 4.5999  2.2657 5.655181       3.940655  
1 1 1 4  40 13 o 12.719  2.1465 2.0687  0.5429  2.3888  0.7568  1.7294  0.7791  13.985  2.8046 11.453  3.2503 2.532109       4.293067  
1 1 1 4  40 14 o 21.708  1.3886 5.1816  0.6020  4.9389  0.8569  5.4180  0.8460  21.143  2.0265 22.274  1.8990 -1.130810      2.777185  
1 1 1 4  40 15 o 15.368  2.1476 3.0697  0.6429  2.0724  0.9075  4.0745  0.9109  12.079  3.5340 18.657  2.4411 -6.577973      4.295146  
1 1 1 4  40 16 o 7.1742  2.2052 0.2739  0.6125  -0.2420 0.8587  0.8083  0.8739  6.1536  2.8662 8.1948  3.3522 -2.041170      4.410448  
1 1 1 4  40 17 o 6.4918  2.0889 -0.0667 0.6059  0.4371  0.8730  -0.5350 0.8416  7.3161  3.1861 5.6675  2.7023 1.648578       4.177732  
1 1 1 4  40 18 o 6.2719  1.9846 -0.0480 0.5413  -0.6812 0.7591  0.6074  0.7722  5.1334  2.4758 7.4105  3.1025 -2.277158      3.969236  
1 1 1 4  41 0  o 10.357  4.2269 1.7049  0.8573  1.7049  0.8573  1.7049  0.8573  10.357  4.2269 10.357  4.2269 0.000000       0.000000  
1 1 1 4  41 1  o 7.9461  2.3315 0.5333  0.6145  0.2844  0.8663  0.7853  0.8717  7.3616  3.1894 8.5307  3.4016 -1.169069      4.663003  
1 1 1 4  41 2  o 20.590  1.4674 4.6556  0.6039  4.6539  0.8692  4.6571  0.8395  20.551  2.1149 20.629  2.0348 -0.7823181E-01 2.934822  
1 1 1 4  41 3  o 7.9843  2.2785 0.6327  0.5580  0.6778  0.8484  0.5984  0.7407  8.1786  3.3174 7.7900  3.1243 0.3886275      4.556987  
1 1 1 4  41 4  o 8.0669  2.2854 0.6666  0.5562  0.8213  0.8471  0.5494  0.7374  8.5154  3.3665 7.6185  3.0916 0.8969598      4.570743  
1 1 1 4  41 5  o 7.2281  2.1657 0.3419  0.5591  -0.0671 0.8495  0.6544  0.7425  6.5687  2.9822 7.8876  3.1413 -1.318925      4.331420  
1 1 1 4  41 6  o 8.2733  2.2681 0.7743  0.5445  0.5296  0.7739  1.0141  0.7662  7.5888  3.1368 8.9578  3.2767 -1.369005      4.536102  
1 1 1 4  41 7  o 9.3209  2.3010 1.1107  0.5383  1.4038  0.7663  0.8253  0.7562  10.276  3.2967 8.3659  3.2109 1.910056       4.601902  
1 1 1 4  41 8  o 10.014  2.2342 1.2488  0.5492  0.5706  0.7637  1.9747  0.7902  7.6863  3.1372 12.342  3.1818 -4.655700      4.468324  
1 1 1 4  41 9  o 23.931  1.2806 6.2025  0.6128  6.3886  0.8690  6.0184  0.8642  24.312  1.7871 23.550  1.8348 0.7625923      2.561297  
1 1 1 4  41 10 o 19.497  1.5131 4.2710  0.5897  4.1262  0.8350  4.4150  0.8328  19.124  2.1832 19.871  2.0955 -0.7470779     3.026116  
1 1 1 4  41 11 o 7.7519  2.2116 0.6482  0.5348  0.8585  0.7617  0.4438  0.7509  8.3084  3.2149 7.1954  3.0380 1.112970       4.423247  
1 1 1 4  41 12 o 11.215  2.4546 1.8194  0.6263  2.2803  0.8903  1.3679  0.8812  12.714  3.4243 9.7165  3.5178 2.997767       4.909287  
1 1 1 4  41 13 o 6.3025  2.0570 -0.1899 0.6165  -0.6045 0.8802  0.2093  0.8637  5.7239  2.7373 6.8812  3.0711 -1.157336      4.113904  
1 1 1 4  41 14 o 8.7322  2.4005 1.0418  0.6120  1.4032  0.8874  0.7139  0.8452  9.6451  3.5264 7.8192  3.2578 1.825939       4.800980  
1 1 1 4  41 15 o 13.557  2.2329 2.5240  0.5985  1.9554  0.7976  3.2568  0.9054  11.561  3.2909 15.552  3.0187 -3.991217      4.465713  
1 1 1 4  42 0  o 10.725  4.2267 1.8527  0.8671  1.8527  0.8671  1.8527  0.8671  10.725  4.2267 10.725  4.2267 0.000000       0.000000  
1 1 1 4  42 1  f 8.2246  2.3628 0.7839  0.6082  0.8691  0.8568  0.6973  0.8635  8.4338  3.3694 8.0155  3.3133 0.4182920      4.725588  
1 1 1 4  42 2  f 6.2144  1.9906 -0.0413 0.5362  -0.1201 0.7679  0.0336  0.7491  6.1081  2.7908 6.3208  2.8394 -0.2126932     3.981299  
1 1 1 4  42 3  o 17.855  1.8411 3.8901  0.6231  3.3714  0.9362  4.3027  0.8348  16.247  2.9933 19.464  2.1446 -3.217201      3.682222  
1 1 1 4  42 4  o 6.4917  2.0789 0.0249  0.5727  0.1225  0.8859  -0.0452 0.7506  6.8293  3.0768 6.1541  2.7964 0.6752729      4.157728  
1 1 1 4  42 5  o 14.090  2.1621 2.6863  0.6016  2.0248  0.9172  3.1856  0.7969  11.745  3.5805 16.434  2.4245 -4.688622      4.324152  
1 1 1 4  42 6  o 11.909  2.2269 1.9326  0.5577  2.4924  0.7960  1.3930  0.7815  13.885  2.9546 9.9337  3.3328 3.951420       4.453888  
1 1 1 4  42 7  o 7.2335  2.1650 0.4746  0.5416  0.5088  0.7629  0.4398  0.7691  7.3093  3.0730 7.1576  3.0505 0.1517429      4.329934  
1 1 1 4  42 8  o 9.4674  2.3887 1.2454  0.5790  1.6652  0.8639  0.9032  0.7801  10.604  3.5041 8.3304  3.2472 2.274128       4.777345  
1 1 1 4  42 9  o 6.9050  2.1454 0.1830  0.5927  0.7904  0.8685  -0.3463 0.8108  8.0264  3.3207 5.7836  2.7173 2.242852       4.290711  
1 1 1 4  42 10 o 7.7332  2.2609 0.6466  0.6045  0.0847  0.8713  1.1683  0.8395  6.5571  2.9884 8.9093  3.3935 -2.352159      4.521817  
1 1 1 5  0  1  o 15.979  0.6435 2.5657  0.2049  2.5657  0.2049  2.5657  0.2049  15.979  0.6435 15.979  0.6435 0.000000       0.000000  
1 1 1 5  0  2  o 98.300  0.8274 96.652  1.6264  96.652  1.6264  96.652  1.6264  98.300  0.8274 98.300  0.8274 0.000000       0.000000  
1 1 1 5  0  3  o 20.054  0.5554 4.0310  0.2224  4.0310  0.2224  4.0310  0.2224  20.054  0.5554 20.054  0.5554 0.000000       0.000000  
1 1 1 5  0  4  o 106.433 0.8887 113.307 1.8913  113.307 1.8913  113.307 1.8913  106.433 0.8887 106.433 0.8887 0.000000       0.000000  
1 1 1 5  0  5  o 66.154  0.7209 43.780  0.9536  43.780  0.9536  43.780  0.9536  66.154  0.7209 66.154  0.7209 0.000000       0.000000  
1 1 1 5  0  6  o 175.693 1.4102 308.765 4.9546  308.765 4.9546  308.765 4.9546  175.693 1.4102 175.693 1.4102 0.000000       0.000000  
1 1 1 5  0  7  o 163.956 1.3239 268.889 4.3406  268.889 4.3406  268.889 4.3406  163.956 1.3239 163.956 1.3239 0.000000       0.000000  
1 1 1 5  0  8  o 75.137  0.6991 56.471  1.0504  56.471  1.0504  56.471  1.0504  75.137  0.6991 75.137  0.6991 0.000000       0.000000  
1 1 1 5  0  9  o 112.648 1.1050 126.939 2.4889  126.939 2.4889  126.939 2.4889  112.648 1.1050 112.648 1.1050 0.000000       0.000000  
1 1 1 5  0  10 o 231.074 1.8418 534.128 8.5105  534.128 8.5105  534.128 8.5105  231.074 1.8418 231.074 1.8418 0.000000       0.000000  
1 1 1 5  0  11 o 27.005  0.7741 7.3106  0.4173  7.3106  0.4173  7.3106  0.4173  27.005  0.7741 27.005  0.7741 0.000000       0.000000  
1 1 1 5  0  12 o 281.456 2.2337 792.419 12.572  792.419 12.572  792.419 12.572  281.456 2.2337 281.456 2.2337 0.000000       0.000000  
1 1 1 5  0  13 o 27.521  0.8981 7.5986  0.4932  7.5986  0.4932  7.5986  0.4932  27.521  0.8981 27.521  0.8981 0.000000       0.000000  
1 1 1 5  0  14 o 28.427  0.9685 8.1091  0.5492  8.1091  0.5492  8.1091  0.5492  28.427  0.9685 28.427  0.9685 0.000000       0.000000  
1 1 1 5  0  15 o 93.831  1.0342 88.076  1.9402  88.076  1.9402  88.076  1.9402  93.831  1.0342 93.831  1.0342 0.000000       0.000000  
1 1 1 5  0  17 o 215.074 1.7467 462.693 7.5121  462.693 7.5121  462.693 7.5121  215.074 1.7467 215.074 1.7467 0.000000       0.000000  
1 1 1 5  0  18 o 197.386 1.6148 389.718 6.3739  389.718 6.3739  389.718 6.3739  197.386 1.6148 197.386 1.6148 0.000000       0.000000  
1 1 1 5  0  19 o 109.899 1.4435 120.848 3.1717  120.848 3.1717  120.848 3.1717  109.899 1.4435 109.899 1.4435 0.000000       0.000000  
1 1 1 5  0  20 o 277.126 2.2199 768.260 12.302  768.260 12.302  768.260 12.302  277.126 2.2199 277.126 2.2199 0.000000       0.000000  
1 1 1 5  0  21 f 204.286 1.6776 417.459 6.8531  417.459 6.8531  417.459 6.8531  204.286 1.6776 204.286 1.6776 0.000000       0.000000  
1 1 1 5  0  22 o 396.069 3.1355 1569.84 24.834  1569.84 24.834  1569.84 24.834  396.069 3.1355 396.069 3.1355 0.000000       0.000000  
1 1 1 5  0  23 o 13.322  2.8837 2.0050  0.6731  2.0050  0.6731  2.0050  0.6731  13.322  2.8837 13.322  2.8837 0.000000       0.000000  
1 1 1 5  0  24 o 94.480  0.9747 89.300  1.8414  89.300  1.8414  89.300  1.8414  94.480  0.9747 94.480  0.9747 0.000000       0.000000  
1 1 1 5  0  25 o 34.035  1.1519 11.625  0.7821  11.625  0.7821  11.625  0.7821  34.035  1.1519 34.035  1.1519 0.000000       0.000000  
1 1 1 5  0  26 o 67.185  0.8978 45.167  1.2059  45.167  1.2059  45.167  1.2059  67.185  0.8978 67.185  0.8978 0.000000       0.000000  
1 1 1 5  0  27 o 80.093  0.9222 64.182  1.4768  64.182  1.4768  64.182  1.4768  80.093  0.9222 80.093  0.9222 0.000000       0.000000  
1 1 1 5  0  28 o 180.583 1.5238 326.308 5.5026  326.308 5.5026  326.308 5.5026  180.583 1.5238 180.583 1.5238 0.000000       0.000000  
1 1 1 5  0  29 o 41.269  1.0087 17.066  0.8314  17.066  0.8314  17.066  0.8314  41.269  1.0087 41.269  1.0087 0.000000       0.000000  
1 1 1 5  0  30 o 117.210 1.1165 137.467 2.6167  137.467 2.6167  137.467 2.6167  117.210 1.1165 117.210 1.1165 0.000000       0.000000  
1 1 1 5  0  31 o 29.286  1.2998 8.6317  0.7581  8.6317  0.7581  8.6317  0.7581  29.286  1.2998 29.286  1.2998 0.000000       0.000000  
1 1 1 5  0  32 o 21.622  1.7054 4.7664  0.7285  4.7664  0.7285  4.7664  0.7285  21.622  1.7054 21.622  1.7054 0.000000       0.000000  
1 1 1 5  0  33 o 73.756  1.3829 54.497  2.0383  54.497  2.0383  54.497  2.0383  73.756  1.3829 73.756  1.3829 0.000000       0.000000  
1 1 1 5  0  34 o 65.997  0.9970 43.605  1.3153  43.605  1.3153  43.605  1.3153  65.997  0.9970 65.997  0.9970 0.000000       0.000000  
1 1 1 5  0  35 o 99.802  1.0900 99.698  2.1751  99.698  2.1751  99.698  2.1751  99.802  1.0900 99.802  1.0900 0.000000       0.000000  
1 1 1 5  0  36 o 77.185  1.4754 59.713  2.2757  59.713  2.2757  59.713  2.2757  77.185  1.4754 77.185  1.4754 0.000000       0.000000  
1 1 1 5  0  37 o 33.697  1.4002 11.431  0.9402  11.431  0.9402  11.431  0.9402  33.697  1.4002 33.697  1.4002 0.000000       0.000000  
1 1 1 5  0  38 o 41.763  1.2408 17.513  1.0344  17.513  1.0344  17.513  1.0344  41.763  1.2408 41.763  1.2408 0.000000       0.000000  
1 1 1 5  0  39 f 68.153  1.0506 46.537  1.4313  46.537  1.4313  46.537  1.4313  68.153  1.0506 68.153  1.0506 0.000000       0.000000  
1 1 1 5  0  40 o 21.365  2.3303 4.7633  0.9750  4.7633  0.9750  4.7633  0.9750  21.365  2.3303 21.365  2.3303 0.000000       0.000000  
1 1 1 5  0  41 o 40.829  1.2460 16.770  1.0154  16.770  1.0154  16.770  1.0154  40.829  1.2460 40.829  1.2460 0.000000       0.000000  
1 1 1 5  0  42 o 12.641  3.5474 1.9740  0.7754  1.9740  0.7754  1.9740  0.7754  12.641  3.5474 12.641  3.5474 0.000000       0.000000  
1 1 1 5  0  43 o 4.3481  2.9475 -0.2622 0.7335  -0.2622 0.7335  -0.2622 0.7335  4.3481  2.9475 4.3481  2.9475 0.000000       0.000000  
1 1 1 5  0  44 o 45.231  1.1586 20.629  1.0466  20.629  1.0466  20.629  1.0466  45.231  1.1586 45.231  1.1586 0.000000       0.000000  
1 1 1 5  0  45 o 7.0029  3.7802 0.7889  0.7271  0.7889  0.7271  0.7889  0.7271  7.0029  3.7802 7.0029  3.7802 0.000000       0.000000  
1 1 1 5  0  46 o 4.8980  3.1762 0.1045  0.7161  0.1045  0.7161  0.1045  0.7161  4.8980  3.1762 4.8980  3.1762 0.000000       0.000000  
1 1 1 5  0  47 o 5.0880  3.4851 -0.3051 1.0696  -0.3051 1.0696  -0.3051 1.0696  5.0880  3.4851 5.0880  3.4851 0.000000       0.000000  
1 1 1 5  0  48 o 6.1034  3.8948 0.4700  1.0222  0.4700  1.0222  0.4700  1.0222  6.1034  3.8948 6.1034  3.8948 0.000000       0.000000  
1 1 1 5  0  49 o 7.8597  4.1873 1.1929  0.8828  1.1929  0.8828  1.1929  0.8828  7.8597  4.1873 7.8597  4.1873 0.000000       0.000000  
1 1 1 5  1  0  o 82.440  0.7165 67.980  1.1811  67.980  1.1811  67.980  1.1811  82.440  0.7165 82.440  0.7165 0.000000       0.000000  
1 1 1 5  1  1  o 321.780 1.7898 1035.54 11.516  1044.50 16.483  1026.99 16.097  323.140 2.5504 320.421 2.5118 2.718597       3.579674  
1 1 1 5  1  2  o 305.412 1.7000 933.020 10.384  933.022 14.684  933.018 14.686  305.412 2.4040 305.412 2.4042 0.7019043E-03  3.399971  
1 1 1 5  1  3  o 203.285 1.1419 413.176 4.6411  408.778 6.4652  417.853 6.6665  202.169 1.5989 204.400 1.6308 -2.231110      2.283855  
1 1 1 5  1  4  o 163.113 0.9260 266.075 3.0207  267.035 4.2937  265.134 4.2505  163.404 1.3138 162.822 1.3053 0.5823364      1.851992  
1 1 1 5  1  5  o 168.950 0.9588 285.401 3.2390  288.438 4.6464  282.529 4.5175  169.824 1.3680 168.076 1.3439 1.747910       1.917681  
1 1 1 5  1  6  o 143.497 0.9540 205.273 2.7280  198.571 3.6802  213.446 4.0643  140.906 1.3059 146.087 1.3911 -5.181122      1.908003  
1 1 1 5  1  7  o 97.340  0.6832 94.707  1.3292  93.319  1.8432  96.211  1.9187  96.598  0.9540 98.083  0.9781 -1.485176      1.366326  
1 1 1 5  1  8  o 190.532 1.0804 362.963 4.1152  367.664 5.9205  358.570 5.7240  191.724 1.5440 189.339 1.5116 2.385025       2.160740  
1 1 1 5  1  9  o 73.592  0.5341 54.201  0.7778  54.440  1.0289  53.884  1.1881  73.782  0.6973 73.403  0.8093 0.3783264      1.068239  
1 1 1 5  1  10 o 126.806 0.7833 159.106 1.8847  155.551 2.3112  166.162 3.2563  124.716 0.9266 128.896 1.2632 -4.179581      1.566568  
1 1 1 5  1  11 o 193.964 1.1469 375.138 4.2790  372.150 5.3509  380.439 7.1266  192.900 1.3870 195.028 1.8271 -2.127914      2.293872  
1 1 1 5  1  12 o 160.177 0.9290 256.556 2.9756  254.903 4.1645  258.279 4.2531  159.650 1.3043 160.704 1.3233 -1.053635      1.857979  
1 1 1 5  1  13 o 288.977 1.6214 835.237 9.3712  835.425 13.252  835.049 13.254  289.009 2.2926 288.944 2.2935 0.6494141E-01  3.242899  
1 1 1 5  1  14 o 194.430 1.1153 377.928 4.3354  382.718 6.2318  373.436 6.0351  195.623 1.5928 193.236 1.5616 2.386398       2.230613  
1 1 1 5  1  15 o 165.692 1.5051 277.523 4.1013  269.437 8.7695  279.786 4.6400  164.123 2.6716 167.262 1.3871 -3.139175      3.010237  
1 1 1 5  1  16 o 98.345  1.0712 95.958  1.8191  98.251  3.6764  95.215  2.0932  99.115  1.8546 97.576  1.0726 1.538834       2.142472  
1 1 1 5  1  17 o 203.592 1.2118 414.039 4.7702  416.559 7.8306  412.553 6.0152  204.080 1.9185 203.104 1.4808 0.9766846      2.423527  
1 1 1 5  1  18 o 131.490 0.9347 172.911 2.4580  172.621 3.4677  173.204 3.4845  131.379 1.3197 131.601 1.3239 -0.2218781     1.869327  
1 1 1 5  1  19 o 325.664 2.5898 1061.28 16.866  1054.35 23.633  1068.47 24.076  324.582 3.6406 326.746 3.6842 -2.163910      5.179506  
1 1 1 5  1  20 o 43.762  0.8473 19.260  0.7127  18.761  1.1768  19.548  0.8956  43.312  1.3585 44.212  1.0128 -0.9005356     1.694507  
1 1 1 5  1  21 f 308.284 1.7386 950.608 10.716  960.789 15.380  941.001 14.940  309.887 2.4815 306.682 2.4358 3.204834       3.477237  
1 1 1 5  1  22 o 165.836 0.9935 275.068 3.2950  274.191 4.6389  275.960 4.6810  165.570 1.4009 166.102 1.4091 -0.5329590     1.986947  
1 1 1 5  1  23 o 216.947 1.2556 470.704 5.4466  465.878 7.5959  475.811 7.8139  215.803 1.7599 218.090 1.7914 -2.287109      2.511287  
1 1 1 5  1  24 o 16.054  1.5679 2.6618  0.4749  3.4266  0.6751  1.9124  0.6683  18.506  1.8239 13.601  2.5508 4.905634       3.135850  
1 1 1 5  1  25 o 195.732 1.1490 383.215 4.4970  386.944 6.4390  379.663 6.2834  196.660 1.6371 194.803 1.6128 1.857437       2.298049  
1 1 1 5  1  26 o 88.767  0.6720 78.789  1.1928  77.689  1.6656  79.947  1.7090  88.132  0.9450 89.403  0.9558 -1.271088      1.344057  
1 1 1 5  1  27 o 115.007 0.7694 132.304 1.7696  133.223 2.5210  131.411 2.4846  115.400 1.0923 114.613 1.0839 0.7873840      1.538817  
1 1 1 5  1  28 o 115.568 0.7745 133.522 1.7891  131.066 2.4787  136.194 2.5850  114.460 1.0828 116.676 1.1078 -2.216339      1.549066  
1 1 1 5  1  29 o 13.931  1.6725 2.0009  0.4467  1.5124  0.6257  2.5086  0.6380  12.040  2.6692 15.823  2.0160 -3.783264      3.345014  
1 1 1 5  1  30 o 24.667  0.9967 6.0942  0.4912  5.7593  0.6926  6.4332  0.6968  23.984  1.4439 25.350  1.3744 -1.365648      1.993418  
1 1 1 5  1  31 o 82.069  0.6827 67.377  1.1203  68.112  1.6055  66.680  1.5639  82.505  0.9730 81.634  0.9579 0.8711166      1.365344  
1 1 1 5  1  32 o 53.828  0.6982 28.937  0.7508  27.547  1.0350  30.481  1.0909  52.467  0.9863 55.190  0.9883 -2.723553      1.396306  
1 1 1 5  1  33 o 52.415  1.0088 27.517  1.0576  27.475  1.4978  27.558  1.4934  52.375  1.4299 52.455  1.4235 -0.8018494E-01 2.017693  
1 1 1 5  1  34 o 40.311  0.8240 16.264  0.6641  16.819  0.9475  15.729  0.9311  40.987  1.1559 39.635  1.1747 1.351715       1.647970  
1 1 1 5  1  35 o 94.727  0.8671 89.854  1.6424  90.356  2.3499  89.374  2.2963  94.985  1.2370 94.469  1.2154 0.5151062      1.734158  
1 1 1 5  1  36 o 30.032  1.4731 9.0613  0.8847  9.1777  1.2636  8.9494  1.2391  30.221  2.0906 29.844  2.0760 0.3773022      2.946251  
1 1 1 5  1  37 o 42.376  0.9261 18.118  0.7757  18.839  1.0336  17.189  1.1737  43.356  1.1919 41.396  1.4176 1.959991       1.852144  
1 1 1 5  1  38 o 76.745  0.7405 59.017  1.1366  58.562  1.6012  59.478  1.6135  76.448  1.0473 77.043  1.0472 -0.5952835     1.480993  
1 1 1 5  1  39 o 20.855  1.4175 4.3927  0.5899  4.0490  0.8330  4.7383  0.8355  20.029  2.0796 21.681  1.9268 -1.652168      2.834975  
1 1 1 5  1  40 o 63.569  0.7512 40.553  0.9550  40.326  1.3448  40.785  1.3565  63.389  1.0607 63.748  1.0639 -0.3587151     1.502344  
1 1 1 5  1  41 f 53.881  0.7799 29.166  0.8402  28.454  1.1729  29.916  1.2042  53.206  1.1022 54.556  1.1036 -1.350159      1.559778  
1 1 1 5  1  42 o 15.464  1.8662 2.5738  0.5487  3.3209  0.7760  1.8267  0.7760  17.989  2.1569 12.939  3.0459 5.050932       3.732313  
1 1 1 5  1  43 o 40.822  0.8488 16.857  0.6930  16.863  0.9800  16.851  0.9800  40.829  1.2001 40.814  1.2006 0.1505661E-01  1.697514  
1 1 1 5  1  44 o 11.247  2.2054 1.4296  0.5206  1.7052  0.7300  1.1444  0.7426  12.317  2.9894 10.178  3.2433 2.139349       4.410798  
1 1 1 5  1  45 o 7.2112  1.9783 -0.1171 0.5155  -1.2849 0.7246  1.0791  0.7334  4.6646  2.2870 9.7577  3.2286 -5.093060      3.956529  
1 1 1 5  1  46 f 12.374  2.1726 1.8788  0.5632  1.1308  0.8265  2.5271  0.7695  9.8383  3.4220 14.910  2.6779 -5.071843      4.345237  
1 1 1 5  1  47 o 12.658  2.9329 1.8854  0.8891  3.7458  1.5004  0.8786  1.1038  16.082  4.4933 9.2344  3.7707 6.847960       5.865853  
1 1 1 5  1  48 o 9.7139  2.2896 1.2357  0.6009  1.8719  0.7795  0.3042  0.9433  11.967  3.1957 7.4604  3.2798 4.506945       4.579273  
1 1 1 5  1  49 o 6.4838  2.0953 -0.2180 0.6012  -0.7243 0.7731  0.5565  0.9562  5.2204  2.5130 7.7473  3.3536 -2.526887      4.190662  
1 1 1 5  2  0  o 287.935 2.2683 829.319 13.060  829.319 13.060  829.319 13.060  287.935 2.2683 287.935 2.2683 0.000000       0.000000  
1 1 1 5  2  1  o 29.879  0.3656 8.7797  0.2127  8.3177  0.2684  9.5595  0.3487  28.840  0.4653 30.918  0.5639 -2.077934      0.7311327 
1 1 1 5  2  2  o 201.316 1.1314 405.309 4.5552  403.424 6.3995  407.245 6.4855  200.841 1.5932 201.790 1.6070 -0.9487762     2.262876  
1 1 1 5  2  3  o 30.921  0.3389 9.5513  0.2095  9.8415  0.3029  9.2853  0.2900  31.371  0.4828 30.472  0.4758 0.8993492      0.6778525 
1 1 1 5  2  4  o 186.591 1.0527 348.154 3.9276  351.007 5.6157  345.422 5.4953  187.339 1.4988 185.843 1.4785 1.496063       2.105315  
1 1 1 5  2  5  o 243.502 1.3630 592.667 6.6326  603.050 9.6057  583.206 9.1692  245.538 1.9561 241.466 1.8986 4.071732       2.725993  
1 1 1 5  2  6  o 492.207 2.7321 2425.45 26.893  2438.05 38.296  2413.18 37.776  493.466 3.8803 490.948 3.8472 2.517700       5.464222  
1 1 1 5  2  7  o 84.866  0.7534 72.026  1.2787  72.026  1.2787  ?       ?       84.866  0.7534 ?       ?      ?              ?         
1 1 1 5  2  8  o 20.528  0.5837 4.2125  0.2396  4.3281  0.3426  4.1019  0.3352  20.803  0.8234 20.252  0.8276 0.5510101      1.167464  
1 1 1 5  2  9  o 274.501 1.5917 752.188 8.4189  747.711 10.559  760.002 13.950  273.398 1.9310 275.604 2.5308 -2.205536      3.183317  
1 1 1 5  2  10 o 156.794 0.9355 246.105 2.8438  246.807 3.6060  244.949 4.6250  157.093 1.1477 156.496 1.4777 0.5972900      1.871037  
1 1 1 5  2  11 o 125.724 0.8100 158.100 2.0142  158.230 2.6585  157.925 3.0862  125.785 1.0568 125.663 1.2280 0.1228714      1.620074  
1 1 1 5  2  12 o 247.842 1.3971 614.361 6.9252  614.664 9.8015  614.059 9.7860  247.903 1.9769 247.781 1.9747 0.1220398      2.794207  
1 1 1 5  2  13 o 184.741 1.0951 341.284 3.9190  341.478 6.3961  341.167 4.9588  184.781 1.7307 184.701 1.3424 0.8027649E-01  2.190296  
1 1 1 5  2  14 o 354.184 2.0439 1254.38 14.008  1256.71 22.928  1252.98 17.695  354.434 3.2344 353.935 2.4998 0.4990540      4.087837  
1 1 1 5  2  15 o 252.669 1.7615 634.675 8.2910  649.239 14.783  627.992 10.014  254.760 2.9014 250.578 1.9982 4.181702       3.522940  
1 1 1 5  2  16 o 312.556 2.7791 975.230 13.847  981.329 31.159  973.729 15.457  313.104 4.9758 312.007 2.4770 1.096313       5.558239  
1 1 1 5  2  17 o 397.097 2.2902 1577.22 17.607  1579.32 28.777  1575.96 22.260  397.284 3.6217 396.910 2.8042 0.3740540      4.580409  
1 1 1 5  2  18 o 51.712  0.6683 26.686  0.6903  25.682  0.9469  27.826  1.0084  50.676  0.9343 52.749  0.9558 -2.072529      1.336589  
1 1 1 5  2  19 f 170.531 1.2273 292.218 3.9879  286.361 6.7241  295.396 4.9530  169.202 1.9870 171.860 1.4410 -2.657898      2.454509  
1 1 1 5  2  20 o 327.361 2.2612 1070.59 13.912  1077.63 24.292  1067.15 16.970  328.123 3.7017 326.599 2.5980 1.523590       4.522387  
1 1 1 5  2  21 o 106.929 0.7468 114.667 1.5591  112.872 2.4811  115.838 2.0042  106.235 1.1677 107.624 0.9311 -1.389320      1.493512  
1 1 1 5  2  22 o 235.773 1.3990 555.935 6.3879  556.893 10.433  555.361 8.0794  235.923 2.2111 235.623 1.7145 0.2996674      2.797962  
1 1 1 5  2  23 o 72.780  0.6602 53.143  0.9390  52.171  1.4894  53.784  1.2097  72.225  1.0311 73.335  0.8247 -1.109909      1.320378  
1 1 1 5  2  24 o 85.438  0.6890 73.045  1.1463  72.841  1.8436  73.173  1.4636  85.340  1.0801 85.537  0.8555 -0.1971207     1.377908  
1 1 1 5  2  25 o 134.243 0.8497 180.059 2.2788  176.111 3.1386  184.462 3.3140  132.689 1.1827 135.798 1.2202 -3.108459      1.699308  
1 1 1 5  2  26 o 48.555  0.6626 23.572  0.6434  22.941  0.9005  24.231  0.9195  47.891  0.9401 49.219  0.9341 -1.328289      1.325293  
1 1 1 5  2  27 o 98.426  0.7594 97.157  1.4890  100.048 2.0352  93.827  2.1841  100.007 1.0175 96.845  1.1276 3.162590       1.518868  
1 1 1 5  2  28 o 106.843 0.7422 114.061 1.5842  117.045 2.3059  111.393 2.1802  108.164 1.0659 105.522 1.0331 2.642296       1.484390  
1 1 1 5  2  29 o 31.097  0.8360 9.6573  0.5192  10.434  0.7516  8.9481  0.7180  32.291  1.1638 29.903  1.2006 2.388830       1.672080  
1 1 1 5  2  30 o 114.967 0.7817 132.149 1.7960  135.056 2.6025  129.507 2.4816  116.171 1.1201 113.762 1.0907 2.409279       1.563425  
1 1 1 5  2  31 o 55.733  0.6701 31.080  0.7469  30.926  1.0572  31.234  1.0554  55.595  0.9508 55.871  0.9445 -0.2760963     1.340175  
1 1 1 5  2  32 o 66.448  0.7242 44.256  0.9549  44.758  1.2773  43.619  1.4378  66.879  0.9549 66.016  1.0890 0.8632736      1.448393  
1 1 1 5  2  33 o 48.970  1.0210 24.017  0.9999  23.713  1.4077  24.327  1.4206  48.657  1.4465 49.283  1.4413 -0.6259689     2.042006  
1 1 1 5  2  34 o 52.138  0.7281 27.210  0.7593  27.316  1.0731  27.104  1.0744  52.240  1.0271 52.036  1.0323 0.2035027      1.456267  
1 1 1 5  2  35 o 78.005  0.8296 60.906  1.2939  59.428  1.8088  62.455  1.8517  77.036  1.1740 78.974  1.1724 -1.938004      1.659144  
1 1 1 5  2  36 o 25.376  1.5230 6.3037  0.7610  7.4729  1.2134  5.5456  0.9771  27.261  2.2256 23.492  2.0795 3.768700       3.045944  
1 1 1 5  2  37 f 63.212  0.8517 40.048  1.0767  40.151  1.5137  39.943  1.5319  63.295  1.1957 63.128  1.2133 0.1663857      1.703494  
1 1 1 5  2  38 o 34.887  0.9581 12.213  0.6685  12.171  0.9460  12.256  0.9449  34.826  1.3582 34.948  1.3518 -0.1225929     1.916288  
1 1 1 5  2  39 o 40.760  0.8583 16.648  0.6990  17.700  1.0061  15.667  0.9719  42.005  1.1976 39.516  1.2298 2.489159       1.716568  
1 1 1 5  2  40 o 46.035  0.8233 21.284  0.7580  21.503  1.0761  21.069  1.0679  46.271  1.1629 45.800  1.1658 0.4709015      1.646641  
1 1 1 5  2  41 o 16.532  1.7169 2.8025  0.5674  2.7225  0.8053  2.8814  0.7996  16.290  2.4717 16.773  2.3836 -0.4833431     3.433794  
1 1 1 5  2  42 o 32.558  0.9743 10.723  0.6332  11.560  0.9004  9.9042  0.8907  33.828  1.3309 31.289  1.4233 2.539694       1.948599  
1 1 1 5  2  43 o 19.328  1.4282 3.8671  0.5497  3.4583  0.7759  4.2792  0.7790  18.267  2.1237 20.388  1.9103 -2.121302      2.856458  
1 1 1 5  2  44 o 10.312  2.1815 1.0371  0.5489  1.9924  0.8126  0.2353  0.7444  13.278  3.1111 7.3457  3.0589 5.932327       4.362949  
1 1 1 5  2  45 o 9.4394  2.3161 0.9760  0.5515  0.6121  0.8151  1.2833  0.7490  8.3920  3.3073 10.487  3.2435 -2.094915      4.632297  
1 1 1 5  2  46 o 11.948  2.3228 1.7595  0.5735  1.9160  0.7432  1.5293  0.9017  12.766  2.9651 11.131  3.5764 1.635294       4.645686  
1 1 1 5  2  47 o 9.2267  2.7954 0.3161  0.8639  -0.3510 1.0296  1.9032  1.5880  6.8843  3.1802 11.569  4.5982 -4.684811      5.590788  
1 1 1 5  2  48 o 14.992  1.9478 2.7168  0.5672  3.1261  0.8032  2.3097  0.8011  16.472  2.4379 13.512  3.0384 2.960605       3.895556  
1 1 1 5  2  49 o 14.189  2.1050 2.6059  0.5796  2.2266  0.8061  3.0118  0.8338  12.881  3.1507 15.496  2.7924 -2.615008      4.210046  
1 1 1 5  3  0  o 88.259  0.7529 77.915  1.3288  77.915  1.3288  77.915  1.3288  88.259  0.7529 88.259  0.7529 0.000000       0.000000  
1 1 1 5  3  1  o 285.145 1.5892 813.199 9.0615  807.858 12.691  818.753 12.942  284.190 2.2329 286.099 2.2618 -1.908875      3.178304  
1 1 1 5  3  2  o 243.271 1.3606 591.927 6.6199  592.755 9.3813  591.106 9.3427  243.440 1.9268 243.101 1.9216 0.3386230      2.721219  
1 1 1 5  3  3  o 192.162 1.0825 369.293 4.1602  367.609 5.8441  371.022 5.9235  191.718 1.5241 192.605 1.5377 -0.8878784     2.165095  
1 1 1 5  3  4  o 73.615  0.5766 53.872  0.7936  53.299  0.9617  55.096  1.4052  73.005  0.6586 74.225  0.9466 -1.219856      1.153165  
1 1 1 5  3  5  o 136.619 0.7876 186.482 2.1499  190.472 3.1254  182.899 2.9619  138.005 1.1324 135.234 1.0951 2.770966       1.575281  
1 1 1 5  3  6  o 254.579 1.5391 648.409 7.7529  648.634 10.244  648.107 11.861  254.639 2.0116 254.520 2.3300 0.1185303      3.078198  
1 1 1 5  3  7  o 269.537 1.5619 725.198 8.1075  720.825 10.160  732.861 13.452  268.438 1.8925 270.637 2.4852 -2.199493      3.123721  
1 1 1 5  3  8  o 105.990 0.6629 112.243 1.3534  111.960 1.6979  112.737 2.2413  105.808 0.8023 106.172 1.0555 -0.3638611     1.325816  
1 1 1 5  3  9  o 70.943  0.5259 50.347  0.7346  50.424  0.9586  50.238  1.1436  71.008  0.6750 70.877  0.8067 0.1312714      1.051876  
1 1 1 5  3  10 o 102.143 0.6294 104.253 1.2847  106.347 1.8614  102.348 1.7752  103.122 0.9025 101.164 0.8774 1.957222       1.258719  
1 1 1 5  3  11 o 375.984 2.0949 1414.23 15.752  1407.23 22.123  1421.42 22.432  375.042 2.9494 376.926 2.9757 -1.884521      4.189743  
1 1 1 5  3  12 o 142.352 0.8394 202.434 2.3872  198.286 3.2862  207.069 3.4736  140.810 1.1669 143.895 1.2070 -3.084534      1.678824  
1 1 1 5  3  13 o 216.171 1.2307 467.109 5.3180  460.438 7.3812  474.311 7.6687  214.567 1.7200 217.775 1.7607 -3.208054      2.461410  
1 1 1 5  3  14 o 232.817 1.4267 541.616 6.5626  545.345 10.114  538.904 8.6247  233.506 2.1657 232.128 1.8577 1.377594       2.853302  
1 1 1 5  3  15 o 190.357 1.3318 364.217 4.8455  356.213 8.1118  368.657 6.0419  188.719 2.1492 191.995 1.5734 -3.276093      2.663575  
1 1 1 5  3  16 o 546.337 3.7448 2970.86 38.091  3036.03 67.965  2941.03 45.993  550.565 6.1723 542.109 4.2420 8.455505       7.489501  
1 1 1 5  3  17 o 455.650 2.9318 2076.74 26.700  2048.18 36.987  2107.82 38.582  452.385 4.0880 458.914 4.2037 -6.528595      5.863680  
1 1 1 5  3  18 o 262.059 1.7140 686.754 8.9800  679.283 12.508  694.701 12.900  260.589 2.4000 263.529 2.4476 -2.939117      3.427923  
1 1 1 5  3  19 o 349.877 2.0262 1224.53 13.727  1225.58 22.425  1223.90 17.358  349.976 3.2039 349.778 2.4814 0.1980591      4.052386  
1 1 1 5  3  20 o 138.509 1.0553 191.458 2.7539  193.122 4.7880  190.635 3.3665  138.954 1.7229 138.064 1.2192 0.8905792      2.110604  
1 1 1 5  3  21 o 135.623 0.8718 184.526 2.3110  181.268 3.6650  186.676 2.9776  134.624 1.3612 136.622 1.0897 -1.997604      1.743651  
1 1 1 5  3  22 o 220.712 1.3109 488.905 5.6498  479.894 8.9805  494.807 7.2685  219.014 2.0502 222.410 1.6340 -3.395767      2.621717  
1 1 1 5  3  23 o 89.544  0.8357 78.094  1.3657  85.307  2.5649  75.239  1.6134  92.351  1.3887 86.736  0.9301 5.614861       1.671350  
1 1 1 5  3  24 o 73.894  0.6673 54.617  0.9593  54.585  1.5478  54.637  1.2223  73.875  1.0476 73.913  0.8269 -0.3778839E-01 1.334572  
1 1 1 5  3  25 o 167.630 1.0506 279.190 3.3734  287.770 5.6933  274.548 4.1876  169.591 1.6785 165.669 1.2639 3.922058       2.101135  
1 1 1 5  3  26 o 107.303 0.7664 115.068 1.5960  115.619 2.5945  114.732 2.0244  107.506 1.2067 107.101 0.9451 0.4051285      1.532737  
1 1 1 5  3  27 f 108.413 0.7735 117.526 1.6282  117.805 2.6424  117.355 2.0672  108.512 1.2176 108.314 0.9543 0.1971970      1.546973  
1 1 1 5  3  28 o 89.481  0.7094 80.337  1.2403  78.965  1.9687  81.240  1.5972  88.842  1.1080 90.120  0.8862 -1.278229      1.418759  
1 1 1 5  3  29 f 126.394 0.8551 160.213 2.1063  158.348 3.3725  161.406 2.6970  125.778 1.3406 127.009 1.0617 -1.230675      1.710146  
1 1 1 5  3  30 o 100.157 0.7293 100.378 1.4608  100.135 2.0680  100.620 2.0638  100.036 1.0336 100.278 1.0291 -0.2422638     1.458557  
1 1 1 5  3  31 o 58.615  0.6708 34.370  0.7863  34.844  1.1223  33.913  1.1020  59.012  0.9509 58.219  0.9464 0.7929955      1.341659  
1 1 1 5  3  32 o 123.958 0.8934 154.190 2.2062  158.243 3.0126  149.502 3.2397  125.726 1.1981 122.190 1.3257 3.536415       1.786858  
1 1 1 5  3  33 o 21.952  1.7326 4.8533  0.7587  5.0990  1.0544  4.5895  1.0925  22.534  2.3395 21.370  2.5562 1.164063       3.465211  
1 1 1 5  3  34 o 15.605  1.7748 2.5084  0.5341  2.0713  0.7575  2.9402  0.7530  14.101  2.7852 17.109  2.2007 -3.007309      3.549663  
1 1 1 5  3  35 o 84.644  0.8483 71.707  1.4353  73.175  2.0705  70.348  1.9915  85.476  1.2112 83.811  1.1881 1.665085       1.696607  
1 1 1 5  3  36 o 62.446  0.7944 39.001  0.9815  39.394  1.5056  38.710  1.2943  62.713  1.2004 62.179  1.0408 0.5345192      1.588756  
1 1 1 5  3  37 o 32.032  1.1579 10.329  0.7392  11.294  1.0436  9.3577  1.0472  33.544  1.5556 30.521  1.7155 3.023003       2.315774  
1 1 1 5  3  38 o 29.476  1.0681 8.7277  0.6282  9.5332  0.8981  7.9559  0.8791  30.812  1.4573 28.140  1.5620 2.672703       2.136265  
1 1 1 5  3  39 o 19.852  1.4468 3.9774  0.5744  4.0615  0.8190  3.8961  0.8057  20.058  2.0416 19.645  2.0507 0.4134274      2.893664  
1 1 1 5  3  40 o 68.317  0.7468 46.802  1.0199  45.231  1.4178  48.487  1.4683  67.130  1.0560 69.504  1.0563 -2.373924      1.493626  
1 1 1 5  3  41 o 39.992  0.8805 16.079  0.7037  16.942  1.0147  15.280  0.9767  41.026  1.2367 38.957  1.2536 2.068081       1.760910  
1 1 1 5  3  42 o 39.709  0.9183 15.896  0.7250  16.213  1.0903  15.646  0.9707  40.043  1.3615 39.375  1.2327 0.6677361      1.836618  
1 1 1 5  3  43 o 29.225  1.1067 8.6764  0.6428  9.0169  0.9723  8.4120  0.8568  29.706  1.6365 28.744  1.4904 0.9613419      2.213434  
1 1 1 5  3  44 o 7.9670  2.0491 -0.2576 0.5442  -1.4331 0.7026  1.5057  0.8605  4.4526  2.1936 11.481  3.4616 -7.028701      4.098108  
1 1 1 5  3  45 o 18.248  1.7634 3.8035  0.5918  4.5602  0.7860  2.8126  0.8994  20.846  1.8852 15.651  2.9807 5.194531       3.526828  
1 1 1 5  3  46 o 9.6277  2.1723 1.0122  0.5311  1.7180  0.7438  0.2776  0.7588  11.991  3.0843 7.2646  3.0599 4.726340       4.344648  
1 1 1 5  3  47 o 11.867  2.7568 1.9068  0.7594  2.0456  1.0541  1.7570  1.0949  12.320  3.8552 11.413  3.9416 0.9071035      5.513546  
1 1 1 5  3  48 o 12.282  2.2278 1.9559  0.5579  2.3549  0.7964  1.5715  0.7817  13.701  2.9889 10.862  3.3043 2.839414       4.455564  
1 1 1 5  3  49 o 6.6097  2.0771 -0.1842 0.5875  -0.9854 0.7859  0.8312  0.8847  4.9709  2.4245 8.2484  3.3732 -3.277472      4.154108  
1 1 1 5  4  0  o 217.015 1.7220 471.086 7.4731  471.086 7.4731  471.086 7.4731  217.015 1.7220 217.015 1.7220 0.000000       0.000000  
1 1 1 5  4  1  o 41.383  0.3278 17.126  0.2713  17.239  0.3838  17.013  0.3836  41.520  0.4621 41.247  0.4651 0.2731934      0.6556371 
1 1 1 5  4  2  o 126.807 0.7324 160.805 1.8574  161.561 2.6401  160.063 2.6136  127.102 1.0386 126.511 1.0329 0.5907593      1.464770  
1 1 1 5  4  3  o 155.299 0.8861 241.200 2.7521  241.914 3.9063  240.497 3.8781  155.527 1.2558 155.071 1.2504 0.4560547      1.772190  
1 1 1 5  4  4  o 202.303 1.1778 409.526 4.6123  410.042 5.8323  408.665 7.5359  202.479 1.4402 202.128 1.8641 0.3511047      2.355693  
1 1 1 5  4  5  o 89.221  0.6553 80.719  1.1462  86.246  1.5115  73.239  1.7582  92.866  0.8138 85.576  1.0273 7.290176       1.310569  
1 1 1 5  4  6  o 116.969 0.8412 134.716 1.6996  132.691 1.9527  141.042 3.4517  115.188 0.8476 118.750 1.4534 -3.561951      1.682475  
1 1 1 5  4  7  o 266.010 1.5424 706.711 7.9108  703.381 9.9322  712.490 13.083  265.170 1.8728 266.851 2.4514 -1.680725      3.084893  
1 1 1 5  4  8  o 89.573  0.6035 80.216  1.0713  80.078  1.4219  80.397  1.6294  89.484  0.7945 89.661  0.9086 -0.1771622     1.206996  
1 1 1 5  4  9  o 10.326  0.9542 1.0642  0.1964  1.0418  0.2654  1.0914  0.2918  10.206  1.3004 10.446  1.3968 -0.2396908     1.908406  
1 1 1 5  4  10 o 418.238 2.3264 1750.23 19.457  1762.24 27.790  1738.67 27.252  419.645 3.3111 416.832 3.2689 2.812012       4.652897  
1 1 1 5  4  11 o 139.275 0.9521 193.974 2.6520  192.458 3.7254  195.531 3.7762  138.723 1.3427 139.826 1.3503 -1.103210      1.904283  
1 1 1 5  4  12 o 237.266 1.3412 563.028 6.3645  563.487 9.0126  562.571 8.9891  237.363 1.8985 237.170 1.8951 0.1930847      2.682454  
1 1 1 5  4  13 o 292.195 1.6414 853.895 9.5914  849.508 13.477  858.398 13.653  291.435 2.3122 292.956 2.3303 -1.520477      3.282726  
1 1 1 5  4  14 o 106.182 0.7815 112.610 1.6574  115.329 2.4188  110.204 2.2756  107.389 1.1262 104.976 1.0839 2.412903       1.563065  
1 1 1 5  4  15 f 351.885 2.4350 1227.43 15.854  1268.67 28.695  1209.32 19.020  356.069 4.0294 347.701 2.7351 8.368164       4.870022  
1 1 1 5  4  16 o 376.142 2.6999 1419.77 20.062  1389.07 30.707  1442.63 26.500  372.565 4.1210 379.720 3.4895 -7.153931      5.399900  
1 1 1 5  4  17 o 143.190 0.9967 205.050 2.8543  204.556 4.0178  205.554 4.0558  143.016 1.4047 143.364 1.4145 -0.3484802     1.993462  
1 1 1 5  4  18 f 125.055 0.8146 155.624 1.9611  159.230 3.2670  153.593 2.4519  126.180 1.2946 123.929 0.9892 2.250992       1.629262  
1 1 1 5  4  19 o 93.832  0.7142 88.191  1.3311  86.801  1.9950  89.307  1.7870  93.164  1.0707 94.500  0.9455 -1.336021      1.428396  
1 1 1 5  4  20 o 115.565 0.9297 133.867 2.0396  132.620 3.4763  134.522 2.5187  115.151 1.5094 115.979 1.0858 -0.8273315     1.859410  
1 1 1 5  4  21 o 246.493 1.5254 607.206 7.4297  612.092 11.449  603.651 9.7652  247.340 2.3144 245.646 1.9877 1.694489       3.050796  
1 1 1 5  4  22 o 193.453 1.1757 373.137 4.3798  378.829 7.2768  369.904 5.4845  194.598 1.8697 192.307 1.4260 2.290466       2.351422  
1 1 1 5  4  23 o 270.056 1.5954 727.030 8.2824  739.692 13.823  719.939 10.345  271.859 2.5423 268.252 1.9282 3.606964       3.190830  
1 1 1 5  4  24 o 68.844  0.6642 47.440  0.8878  47.244  1.4388  47.560  1.1281  68.728  1.0467 68.960  0.8180 -0.2319565     1.328424  
1 1 1 5  4  25 o 44.184  0.7209 19.326  0.6171  20.319  1.0181  18.750  0.7759  45.071  1.1295 43.297  0.8960 1.773251       1.441741  
1 1 1 5  4  26 o 11.216  2.0080 1.1655  0.4566  2.0024  0.7581  0.6893  0.5719  13.884  2.8284 8.5485  2.8510 5.335115       4.015984  
1 1 1 5  4  27 o 15.796  1.4872 2.4455  0.4571  2.7239  0.7539  2.2836  0.5748  16.490  2.2858 15.102  1.9032 1.387381       2.974404  
1 1 1 5  4  28 o 83.062  0.6941 69.063  1.1203  68.832  1.8119  69.207  1.4253  82.945  1.0922 83.178  0.8568 -0.2329559     1.388181  
1 1 1 5  4  29 o 16.146  1.5121 2.5962  0.4749  2.6855  0.7727  2.5420  0.6020  16.363  2.3610 15.928  1.8899 0.4345169      3.024205  
1 1 1 5  4  30 o 95.098  0.7450 90.323  1.3735  91.201  2.2421  89.796  1.7377  95.460  1.1744 94.737  0.9171 0.7224426      1.490037  
1 1 1 5  4  31 o 78.930  0.7098 62.673  1.0955  60.706  1.7285  63.994  1.4163  77.884  1.1097 79.977  0.8855 -2.093109      1.419646  
1 1 1 5  4  32 o 44.578  0.9503 19.364  0.7912  21.387  1.4282  18.468  0.9504  46.203  1.5456 42.953  1.1063 3.249886       1.900669  
1 1 1 5  4  33 o 87.830  1.1877 77.801  1.8466  76.242  3.5521  78.379  2.1617  87.179  2.0373 88.482  1.2215 -1.302376      2.375414  
1 1 1 5  4  34 o 67.528  0.7706 45.690  1.0343  45.292  1.5476  46.012  1.3905  67.258  1.1505 67.798  1.0255 -0.5407944     1.541179  
1 1 1 5  4  35 o 113.863 0.9410 129.895 2.1426  130.537 3.0574  129.276 3.0036  114.138 1.3393 113.588 1.3222 0.5495300      1.881996  
1 1 1 5  4  36 o 54.182  0.8028 29.508  0.8442  28.958  1.3638  29.850  1.0750  53.760  1.2684 54.603  0.9843 -0.8427238     1.605553  
1 1 1 5  4  37 o 64.396  0.9115 41.889  1.1226  40.493  1.8701  42.675  1.4037  63.526  1.4719 65.266  1.0754 -1.740387      1.822913  
1 1 1 5  4  38 o 49.054  0.8367 24.135  0.7999  24.106  1.2840  24.154  1.0225  49.014  1.3098 49.094  1.0414 -0.8018875E-01 1.673348  
1 1 1 5  4  39 o 19.585  1.7463 3.8338  0.6372  4.0521  1.1430  3.7353  0.7674  19.935  2.8669 19.236  1.9949 0.6992474      3.492644  
1 1 1 5  4  40 o 53.936  0.9310 28.893  0.9171  30.177  1.7017  28.368  1.0887  54.707  1.5553 53.166  1.0239 1.541134       1.862041  
1 1 1 5  4  41 o 19.327  1.7457 3.4864  0.6313  4.8851  1.1740  2.9173  0.7488  21.755  2.6981 16.898  2.2157 4.857422       3.491331  
1 1 1 5  4  42 o 21.962  1.4731 4.9871  0.6409  4.6931  0.9570  5.2262  0.8630  21.324  2.2440 22.600  1.9092 -1.275631      2.946280  
1 1 1 5  4  43 o 27.645  1.2104 7.9344  0.6592  6.9517  0.9782  8.7518  0.8922  25.987  1.8821 29.303  1.5223 -3.315989      2.420719  
1 1 1 5  4  44 o 10.948  2.2483 1.2004  0.5416  2.1075  0.8752  0.6376  0.6894  13.578  3.2594 8.3177  3.0978 5.259884       4.496680  
1 1 1 5  4  45 o 6.1094  1.9723 -0.2990 0.5334  -0.5773 0.8530  -0.1203 0.6836  6.0761  2.8404 6.1426  2.7371 -0.6643438E-01 3.944535  
1 1 1 5  4  46 o 13.841  2.1362 2.2815  0.5611  2.2122  0.9140  2.3235  0.7108  13.378  3.4062 14.304  2.5791 -0.9258347     4.272416  
1 1 1 5  4  47 o 8.0502  2.5567 0.2131  0.7916  -0.2672 1.5941  0.3703  0.9120  8.3456  3.8942 7.7549  3.3139 0.5907273      5.113357  
1 1 1 5  4  48 o 7.2284  2.2059 0.3019  0.5614  0.5121  0.9317  0.1820  0.7035  7.8638  3.3546 6.5930  2.8655 1.270737       4.411892  
1 1 1 5  4  49 o 6.9119  2.2019 0.1309  0.6445  0.4204  0.9338  -0.1324 0.8907  7.4278  3.2644 6.3961  2.9559 1.031679       4.403844  
1 1 1 5  5  0  o 167.414 1.5636 280.374 5.2343  280.374 5.2343  280.374 5.2343  167.414 1.5636 167.414 1.5636 -0.000000      0.000000  
1 1 1 5  5  1  o 378.710 2.1117 1435.14 15.994  1431.46 22.531  1438.89 22.707  378.220 2.9786 379.200 2.9940 -0.9791870     4.223303  
1 1 1 5  5  2  o 61.295  0.6597 37.570  0.8086  37.373  1.1319  37.775  1.1554  61.131  0.9258 61.459  0.9400 -0.3279610     1.319344  
1 1 1 5  5  3  o 162.819 1.0791 265.141 3.5139  264.242 4.9415  266.061 4.9977  162.540 1.5201 163.098 1.5321 -0.5581207     2.158242  
1 1 1 5  5  4  o 190.412 1.1138 362.813 4.1040  363.304 5.1876  361.991 6.7095  190.590 1.3609 190.235 1.7635 0.3551636      2.227563  
1 1 1 5  5  5  o 211.780 1.2331 448.948 5.0565  449.892 6.3980  447.378 8.2529  212.085 1.5084 211.476 1.9512 0.6083221      2.466273  
1 1 1 5  5  6  o 156.919 0.9009 246.208 2.8264  243.826 3.9399  248.733 4.0571  156.138 1.2617 157.701 1.2863 -1.563019      1.801790  
1 1 1 5  5  7  o 189.114 1.0730 357.682 4.0578  355.690 5.6892  359.745 5.7893  188.578 1.5084 189.650 1.5263 -1.071503      2.145926  
1 1 1 5  5  8  o 96.932  0.6434 93.902  1.2350  93.526  1.6340  94.402  1.8862  96.706  0.8448 97.157  0.9707 -0.4510651     1.286837  
1 1 1 5  5  9  o 335.840 1.8734 1128.10 12.579  1116.54 17.525  1140.39 18.067  334.068 2.6229 337.613 2.6757 -3.545197      3.746870  
1 1 1 5  5  10 o 434.142 2.4144 1885.55 20.958  1868.36 29.252  1903.69 30.043  432.112 3.3848 436.173 3.4439 -4.061707      4.828814  
1 1 1 5  5  11 o 372.483 2.2434 1387.44 16.531  1391.90 25.332  1384.13 21.817  372.993 3.3958 371.972 2.9327 1.020782       4.486838  
1 1 1 5  5  12 o 315.280 1.7646 994.224 11.127  996.549 15.784  991.928 15.688  315.646 2.5003 314.914 2.4908 0.7324524      3.529268  
1 1 1 5  5  13 o 282.420 1.7174 796.818 9.5780  791.756 12.565  803.838 14.797  281.356 2.2330 283.485 2.6099 -2.129150      3.434817  
1 1 1 5  5  14 o 745.792 4.7789 5571.84 71.281  5556.96 100.468 5586.93 101.148 744.792 6.7447 746.792 6.7722 -2.000366      9.557896  
1 1 1 5  5  15 f 222.574 1.4638 495.345 6.5144  500.746 9.3464  490.242 9.0846  223.754 2.0885 221.395 2.0517 2.358627       2.927689  
1 1 1 5  5  16 o 201.090 1.6341 403.490 6.5547  417.383 9.6880  391.763 8.9014  204.273 2.3713 197.907 2.2489 6.366135       3.268132  
1 1 1 5  5  17 o 211.821 1.3093 449.548 5.5177  440.683 8.1911  456.912 7.4657  209.904 1.9512 213.738 1.7465 -3.834335      2.618626  
1 1 1 5  5  18 o 97.198  0.6913 94.233  1.2993  95.439  2.1363  93.524  1.6369  97.690  1.0934 96.706  0.8463 0.9836807      1.382651  
1 1 1 5  5  19 o 65.429  0.6210 42.673  0.7886  43.381  1.2855  42.246  0.9985  65.862  0.9759 64.996  0.7681 0.8666077      1.241914  
1 1 1 5  5  20 o 190.452 1.3711 362.313 4.9152  364.340 8.5549  361.315 6.0054  190.839 2.2414 190.064 1.5798 0.7752380      2.742205  
1 1 1 5  5  21 o 199.901 1.4400 397.594 5.3750  405.848 9.5369  393.751 6.5068  201.398 2.3677 198.404 1.6398 2.993713       2.880078  
1 1 1 5  5  22 o 133.178 0.8687 177.401 2.2447  177.368 3.6471  177.421 2.8480  133.166 1.3694 133.191 1.0691 -0.2508545E-01 1.737315  
1 1 1 5  5  23 o 77.949  0.6756 59.742  1.0050  64.143  1.7257  57.483  1.2362  80.083  1.0775 75.814  0.8153 4.269318       1.351172  
1 1 1 5  5  24 o 205.220 1.2362 421.736 4.9264  419.854 7.9796  422.895 6.2624  204.837 1.9478 205.603 1.5229 -0.7661285     2.472492  
1 1 1 5  5  25 o 93.836  0.7125 88.497  1.3087  85.943  2.0599  90.226  1.6946  92.693  1.1112 94.979  0.8921 -2.286064      1.424947  
1 1 1 5  5  26 o 72.801  0.6706 52.644  0.9433  54.431  1.5611  51.616  1.1839  73.765  1.0581 71.837  0.8240 1.928223       1.341126  
1 1 1 5  5  27 o 62.407  0.6696 38.308  0.8026  41.244  1.3594  36.738  0.9944  64.209  1.0586 60.605  0.8204 3.604626       1.339254  
1 1 1 5  5  28 o 71.514  0.7039 50.930  0.9923  52.519  1.5504  49.827  1.2915  72.452  1.0699 70.576  0.9150 1.876762       1.407793  
1 1 1 5  5  29 o 66.445  0.8083 44.321  1.0227  43.721  1.7295  44.644  1.2682  66.090  1.3084 66.800  0.9493 -0.7093201     1.616508  
1 1 1 5  5  30 o 98.318  0.7546 96.624  1.4387  97.175  2.3443  96.292  1.8221  98.534  1.1896 98.102  0.9287 0.4319687      1.509173  
1 1 1 5  5  31 o 119.182 0.8420 142.029 1.9439  142.752 3.1757  141.596 2.4582  119.411 1.3297 118.953 1.0333 0.4578171      1.683988  
1 1 1 5  5  32 o 83.611  1.1137 69.999  1.5121  70.124  3.3144  69.967  1.6992  83.610  1.9820 83.612  1.0162 -0.1770020E-02 2.227348  
1 1 1 5  5  33 o 80.554  1.1304 64.444  1.4661  65.986  3.2684  64.056  1.6404  81.106  2.0149 80.003  1.0252 1.103149       2.260757  
1 1 1 5  5  34 o 82.982  0.8368 68.927  1.3885  69.874  1.9914  68.031  1.9370  83.536  1.1920 82.429  1.1749 1.107201       1.673693  
1 1 1 5  5  35 o 46.480  0.8754 21.824  0.8042  20.266  1.2081  23.064  1.0777  44.970  1.3432 47.989  1.1229 -3.018784      1.750749  
1 1 1 5  5  36 o 73.415  0.7636 54.103  1.0885  53.455  1.7599  54.505  1.3852  73.044  1.2047 73.785  0.9386 -0.7410736     1.527216  
1 1 1 5  5  37 o 16.743  2.1184 2.7383  0.6763  3.5324  1.1387  2.3054  0.8406  18.654  3.0521 14.831  2.9385 3.822994       4.236777  
1 1 1 5  5  38 o 40.685  1.0483 17.132  0.7812  15.331  1.3849  17.973  0.9462  39.030  1.7741 42.341  1.1173 -3.311302      2.096661  
1 1 1 5  5  39 o 64.373  0.8076 41.245  1.0011  42.797  1.6715  40.377  1.2502  65.282  1.2802 63.464  0.9850 1.818012       1.615285  
1 1 1 5  5  40 o 74.699  0.8263 56.074  1.2249  56.063  1.8510  56.082  1.6338  74.670  1.2395 74.728  1.0931 -0.5832672E-01 1.652637  
1 1 1 5  5  41 o 56.824  0.8429 32.326  0.9474  33.633  1.4639  31.383  1.2428  57.784  1.2666 55.864  1.1123 1.920227       1.685740  
1 1 1 5  5  42 o 38.030  0.9446 14.516  0.6996  15.176  1.1367  14.113  0.8876  38.672  1.4697 37.387  1.1870 1.284908       1.889156  
1 1 1 5  5  43 o 21.103  1.4953 4.7304  0.6142  3.9598  0.9287  5.3295  0.8189  19.431  2.3898 22.774  1.7979 -3.342352      2.990570  
1 1 1 5  5  44 o 9.4218  2.2516 0.7500  0.5355  1.6205  0.8570  0.1922  0.6860  11.852  3.4235 6.9920  2.9255 4.859744       4.503176  
1 1 1 5  5  45 o 16.528  1.7288 2.8844  0.5606  3.4961  0.9074  2.5067  0.7129  17.844  2.5425 15.212  2.3433 2.631889       3.457687  
1 1 1 5  5  46 o 8.8255  2.1647 0.4947  0.5376  1.7931  0.8692  -0.3098 0.6842  11.942  3.4472 5.7091  2.6192 6.232792       4.329387  
1 1 1 5  5  47 o 14.730  2.8847 2.2145  0.8299  5.5583  1.7221  1.2028  0.9472  19.650  4.4798 9.8094  3.6356 9.840649       5.769406  
1 1 1 5  5  48 o 10.493  2.3759 1.4783  0.5603  1.4110  0.9181  1.5182  0.7073  10.142  3.5987 10.844  3.1029 -0.7020645     4.751747  
1 1 1 5  5  49 o 8.1032  2.3832 0.7417  0.6421  1.1022  0.9453  0.4330  0.8748  8.8866  3.5428 7.3197  3.1886 1.566840       4.766378  
1 1 1 5  6  0  o 255.728 2.3466 654.289 12.000  654.289 12.000  654.289 12.000  255.728 2.3466 255.728 2.3466 0.000000       0.000000  
1 1 1 5  6  1  o 163.525 0.9613 268.624 3.0706  261.863 4.8678  273.092 3.9573  161.806 1.5042 165.245 1.1974 -3.438782      1.922595  
1 1 1 5  6  2  o 265.074 1.7164 702.854 9.0973  696.443 12.699  709.612 13.038  263.834 2.4067 266.314 2.4479 -2.480499      3.432866  
1 1 1 5  6  3  o 184.486 1.2147 340.354 4.4805  336.996 6.2499  343.905 6.4265  183.550 1.7025 185.421 1.7330 -1.871078      2.429327  
1 1 1 5  6  4  o 184.477 1.0489 340.286 3.8687  336.794 5.3889  344.000 5.5572  183.501 1.4684 185.453 1.4983 -1.951813      2.097838  
1 1 1 5  6  5  o 204.270 1.2540 415.373 5.0214  407.542 6.4580  427.346 7.9852  201.853 1.5997 206.688 1.9317 -4.835083      2.508075  
1 1 1 5  6  6  f 246.679 1.3854 608.709 6.8348  607.994 9.6486  609.430 9.6832  246.534 1.9569 246.824 1.9616 -0.2906342     2.770740  
1 1 1 5  6  7  o 61.836  0.4443 38.237  0.5494  38.520  0.7798  37.958  0.7743  62.064  0.6282 61.609  0.6284 0.4546089      0.8885579 
1 1 1 5  6  8  o 39.385  0.4782 15.475  0.3724  15.272  0.4894  15.755  0.5738  39.078  0.6262 39.692  0.7228 -0.6132622     0.9563175 
1 1 1 5  6  9  o 273.394 1.5335 747.315 8.3809  737.949 11.638  757.403 12.079  271.617 2.1424 275.172 2.1948 -3.555115      3.067065  
1 1 1 5  6  10 o 283.862 1.5925 805.115 9.0300  789.927 12.419  822.156 13.154  281.026 2.2095 286.699 2.2940 -5.673096      3.185017  
1 1 1 5  6  11 o 283.624 1.7140 806.208 9.6874  783.788 14.208  825.684 13.243  279.929 2.5378 287.319 2.3045 -7.390076      3.428037  
1 1 1 5  6  12 f 225.410 1.3811 508.066 6.1620  507.463 8.1467  508.871 9.4200  225.256 1.8083 225.564 2.0881 -0.3079529     2.762288  
1 1 1 5  6  13 o 595.406 4.2369 3563.22 50.010  3442.73 75.199  3658.77 66.965  586.288 6.4131 604.524 5.5387 -18.23541      8.473797  
1 1 1 5  6  14 f 340.933 2.3109 1170.38 15.118  1135.72 25.033  1190.29 18.967  336.912 3.7151 344.953 2.7493 -8.041077      4.621707  
1 1 1 5  6  15 o 178.420 1.3368 318.099 4.6661  319.764 7.4240  317.012 5.9990  178.803 2.0760 178.038 1.6848 0.7656250      2.673627  
1 1 1 5  6  16 o 327.066 2.3817 1065.66 15.134  1051.06 19.177  1089.75 24.642  324.131 2.9583 330.001 3.7336 -5.869690      4.763489  
1 1 1 5  6  17 o 84.738  0.6828 71.931  1.1469  72.762  1.5284  70.861  1.7349  85.299  0.8959 84.177  1.0305 1.121994       1.365519  
1 1 1 5  6  18 o 205.535 1.2254 422.581 4.8843  422.272 7.9454  422.768 6.1926  205.470 1.9335 205.599 1.5060 -0.1296234     2.450770  
1 1 1 5  6  19 o 85.476  0.6660 72.505  1.0952  75.099  1.8321  71.062  1.3662  86.657  1.0571 84.296  0.8103 2.360428       1.331945  
1 1 1 5  6  20 o 163.284 1.2057 265.864 3.6987  269.071 6.4723  264.309 4.5073  164.006 1.9732 162.562 1.3863 1.443787       2.411497  
1 1 1 5  6  21 o 190.437 1.3805 360.799 4.9078  368.405 8.7119  357.264 5.9400  191.885 2.2701 188.989 1.5715 2.896133       2.760981  
1 1 1 5  6  22 o 97.378  0.7474 94.723  1.4378  95.562  2.2177  94.115  1.8885  97.748  1.1344 97.007  0.9734 0.7410202      1.494777  
1 1 1 5  6  23 o 133.386 0.8681 178.433 2.2581  175.796 3.6064  180.134 2.8960  132.570 1.3602 134.202 1.0790 -1.632721      1.736194  
1 1 1 5  6  24 o 90.079  0.7306 80.635  1.2915  83.804  2.0517  78.556  1.6622  91.534  1.1207 88.625  0.9378 2.909241       1.461296  
1 1 1 5  6  25 o 139.223 0.9098 192.637 2.4307  198.372 4.0845  189.492 3.0246  140.809 1.4504 137.636 1.0988 3.172852       1.819561  
1 1 1 5  6  26 o 163.942 1.0301 268.671 3.2675  270.041 5.3530  267.858 4.1252  164.261 1.6294 163.623 1.2606 0.6379089      2.060118  
1 1 1 5  6  27 o 90.347  0.7182 81.193  1.2513  83.381  2.0774  79.947  1.5676  91.292  1.1377 89.401  0.8767 1.891350       1.436361  
1 1 1 5  6  28 o 192.622 1.1815 371.770 4.4176  370.441 7.1633  372.586 5.6117  192.314 1.8624 192.930 1.4543 -0.6162415     2.362983  
1 1 1 5  6  29 o 41.572  0.7595 17.508  0.6151  16.281  0.9689  18.336  0.7961  40.334  1.2011 42.810  0.9298 -2.476646      1.518956  
1 1 1 5  6  30 o 12.400  2.0895 1.6271  0.5121  1.3636  0.7577  1.8486  0.6948  11.472  3.1890 13.327  2.7008 -1.855603      4.179010  
1 1 1 5  6  31 f 96.341  0.7575 92.700  1.4144  93.643  2.3106  92.134  1.7886  96.723  1.1944 95.959  0.9320 0.7643204      1.515024  
1 1 1 5  6  32 o 47.546  1.1827 23.007  0.9107  22.058  1.9812  23.262  1.0255  46.883  2.1129 48.209  1.0636 -1.325932      2.365499  
1 1 1 5  6  33 o 44.474  0.9781 19.798  0.8299  19.852  1.4036  19.768  1.0291  44.511  1.5767 44.437  1.1579 0.7372284E-01  1.956193  
1 1 1 5  6  34 o 172.427 1.2298 298.058 4.2397  300.990 6.0815  295.284 5.9137  173.247 1.7552 171.606 1.7230 1.641266       2.459552  
1 1 1 5  6  35 o 45.511  0.9862 20.534  0.8418  21.404  1.4879  20.124  1.0209  46.195  1.6104 44.826  1.1387 1.368893       1.972370  
1 1 1 5  6  36 f 41.945  1.0235 17.818  0.7811  17.230  1.4316  18.067  0.9320  41.420  1.7281 42.469  1.0973 -1.048260      2.047036  
1 1 1 5  6  37 o 45.798  1.0140 21.105  0.8866  20.857  1.4915  21.240  1.1026  45.566  1.6366 46.031  1.1976 -0.4645538     2.028022  
1 1 1 5  6  38 o 27.055  1.2714 7.3805  0.6830  7.2622  1.0248  7.4750  0.9161  26.848  1.9086 27.262  1.6801 -0.4132652     2.542750  
1 1 1 5  6  39 o 61.288  0.8387 37.788  1.0207  37.017  1.5289  38.409  1.3710  60.707  1.2593 61.869  1.1080 -1.161812      1.677314  
1 1 1 5  6  40 o 60.134  0.8085 36.453  0.9479  35.825  1.5137  36.857  1.2158  59.673  1.2683 60.595  1.0032 -0.9223747     1.617098  
1 1 1 5  6  41 o 24.956  1.2660 6.2554  0.6179  6.6383  0.9952  6.0151  0.7883  25.536  1.9486 24.375  1.6169 1.160912       2.532087  
1 1 1 5  6  42 o 29.999  1.1222 9.2095  0.6494  8.9961  1.0622  9.3369  0.8207  29.645  1.7915 30.353  1.3519 -0.7074718     2.244333  
1 1 1 5  6  43 o 14.596  2.0253 2.4676  0.5511  1.8173  0.8991  2.8591  0.6975  12.605  3.4620 16.587  2.1026 -3.982547      4.050517  
1 1 1 5  6  44 o 11.320  2.2555 1.3362  0.5430  2.1661  0.8805  0.8269  0.6898  13.719  3.2541 8.9218  3.1240 4.797046       4.510916  
1 1 1 5  6  45 o 5.6498  1.8824 -0.7451 0.5350  -0.1839 0.8529  -1.1092 0.6870  6.6692  3.0111 4.6304  2.2599 2.038777       3.764817  
1 1 1 5  6  46 o 7.4230  2.1612 0.1286  0.5442  1.0103  0.8643  -0.4506 0.7005  9.3261  3.4695 5.5200  2.5779 3.806135       4.322375  
1 1 1 5  6  47 o 18.379  2.7145 4.5808  0.8617  4.3640  1.6976  4.6560  1.0001  16.504  4.8351 20.253  2.4691 -3.749235      5.428995  
1 1 1 5  6  48 o 8.2226  2.3402 0.7524  0.5916  0.6312  0.9116  0.8406  0.7776  8.0409  3.3689 8.4044  3.2490 -0.3635149     4.680356  
1 1 1 5  6  49 o 8.5940  2.4374 1.0071  0.6458  0.8033  0.9393  1.1897  0.8894  8.1274  3.4130 9.0605  3.4807 -0.9330511     4.874815  
1 1 1 5  7  0  o 251.852 2.3146 634.613 11.656  634.613 11.656  634.613 11.656  251.852 2.3146 251.852 2.3146 -0.000000      0.000000  
1 1 1 5  7  1  o 278.232 1.5580 774.259 8.6672  782.851 12.441  766.157 12.081  279.730 2.2238 276.734 2.1828 2.996277       3.116064  
1 1 1 5  7  2  f 139.344 0.8819 193.634 2.4148  191.241 3.1263  197.174 3.8020  138.282 1.1304 140.407 1.3539 -2.125046      1.763771  
1 1 1 5  7  3  o 270.749 1.5217 733.252 8.2384  738.940 11.780  727.807 11.526  271.776 2.1672 269.723 2.1366 2.053436       3.043348  
1 1 1 5  7  4  o 45.459  0.4077 20.431  0.3596  21.612  0.5919  19.740  0.4527  46.488  0.6366 44.430  0.5095 2.058624       0.8154091 
1 1 1 5  7  5  o 75.459  0.4932 56.929  0.7442  57.534  1.0664  56.355  1.0391  75.850  0.7030 75.068  0.6921 0.7813110      0.9864925 
1 1 1 5  7  6  o 140.693 0.8192 197.912 2.3045  195.845 3.2147  200.098 3.3053  139.937 1.1486 141.448 1.1684 -1.510941      1.638420  
1 1 1 5  7  7  o 146.796 0.8522 215.476 2.5015  213.891 3.4972  217.138 3.5797  146.243 1.1957 147.348 1.2147 -1.105530      1.704439  
1 1 1 5  7  8  o 74.360  0.5382 55.341  0.7950  55.691  1.0659  54.901  1.1936  74.626  0.7142 74.094  0.8054 0.5315704      1.076455  
1 1 1 5  7  9  o 418.624 2.3295 1753.27 19.503  1759.11 27.709  1747.53 27.455  419.314 3.3041 417.934 3.2846 1.380432       4.658939  
1 1 1 5  7  10 o 216.099 1.2267 467.002 5.3011  464.460 7.4352  469.631 7.5601  215.501 1.7251 216.697 1.7444 -1.196045      2.453325  
1 1 1 5  7  11 o 179.424 1.0369 321.745 3.7181  316.889 5.1435  327.058 5.3809  178.007 1.4448 180.840 1.4877 -2.833115      2.073808  
1 1 1 5  7  12 o 37.045  0.5771 13.724  0.4275  13.639  0.6068  13.809  0.6025  36.930  0.8215 37.160  0.8107 -0.2292175     1.154191  
1 1 1 5  7  13 o 355.515 2.5512 1267.80 17.901  1243.98 27.511  1285.29 23.574  352.596 3.9012 358.434 3.2885 -5.837616      5.102336  
1 1 1 5  7  14 o 589.317 3.7784 3476.84 44.531  3462.34 62.601  3491.69 63.358  588.076 5.3225 590.557 5.3643 -2.481689      7.556740  
1 1 1 5  7  15 o 440.928 2.8377 1945.00 25.016  1923.03 34.853  1968.35 35.927  438.363 3.9753 443.493 4.0505 -5.130188      5.675344  
1 1 1 5  7  16 o 259.436 1.7015 673.273 8.8285  672.162 12.460  674.394 12.511  259.221 2.4033 259.651 2.4092 -0.4298706     3.402987  
1 1 1 5  7  17 o 223.969 1.2859 501.677 5.7596  504.389 8.2138  499.053 8.0785  224.564 1.8288 223.374 1.8083 1.190475       2.571859  
1 1 1 5  7  18 o 224.173 1.2896 502.553 5.7805  506.750 8.2737  498.552 8.0795  225.087 1.8379 223.260 1.8094 1.827301       2.579133  
1 1 1 5  7  19 o 247.352 1.4581 611.730 6.9830  613.187 11.415  610.859 8.8274  247.577 2.3054 247.126 1.7860 0.4507141      2.916271  
1 1 1 5  7  20 o 127.869 0.9665 163.119 2.2280  164.501 4.1933  162.575 2.6299  128.241 1.6349 127.498 1.0313 0.7428131      1.933062  
1 1 1 5  7  21 o 52.180  0.8073 27.549  0.8014  26.182  1.3449  28.301  0.9979  51.163  1.3143 53.196  0.9379 -2.033070      1.614642  
1 1 1 5  7  22 o 211.538 1.2702 447.171 5.1955  449.628 8.5273  445.721 6.5521  211.989 2.0113 211.088 1.5520 0.9006500      2.540442  
1 1 1 5  7  23 o 48.996  0.7158 24.145  0.6959  22.770  1.0342  25.282  0.9408  47.713  1.0837 50.278  0.9356 -2.564774      1.431688  
1 1 1 5  7  24 o 69.645  0.6564 48.493  0.8879  48.596  1.4400  48.431  1.1277  69.703  1.0330 69.587  0.8103 0.1157455      1.312881  
1 1 1 5  7  25 o 57.366  0.6602 33.066  0.7404  32.186  1.1703  33.654  0.9560  56.725  1.0316 58.007  0.8241 -1.281483      1.320319  
1 1 1 5  7  26 o 86.592  0.7005 74.972  1.1773  75.149  1.9124  74.865  1.4940  86.671  1.1032 86.514  0.8634 0.1574783      1.400957  
1 1 1 5  7  27 o 145.259 0.9398 211.519 2.6563  209.510 4.2734  212.784 3.3909  144.685 1.4768 145.834 1.1626 -1.148819      1.879516  
1 1 1 5  7  28 o 49.572  0.7083 24.189  0.6766  26.041  1.1368  23.173  0.8420  51.014  1.1142 48.129  0.8747 2.885834       1.416544  
1 1 1 5  7  29 o 90.163  0.7274 80.957  1.2663  82.813  2.0940  79.887  1.5900  90.966  1.1510 89.359  0.8897 1.607140       1.454724  
1 1 1 5  7  30 o 28.743  0.9651 8.0176  0.5405  9.3837  0.8937  7.2295  0.6787  30.612  1.4597 26.874  1.2628 3.737894       1.930112  
1 1 1 5  7  31 o 112.678 0.8536 127.367 1.9132  124.346 2.8387  129.881 2.5898  111.445 1.2736 113.911 1.1368 -2.467064      1.707132  
1 1 1 5  7  32 o 21.486  2.0654 4.3676  0.7743  5.2277  1.5939  4.1020  0.8858  22.757  3.5021 20.216  2.1908 2.540834       4.130893  
1 1 1 5  7  33 o 71.234  1.0164 50.740  1.4457  52.419  2.1183  49.277  1.9779  72.332  1.4643 70.135  1.4101 2.196503       2.032839  
1 1 1 5  7  34 o 65.652  0.8843 42.837  1.0905  44.125  1.9168  42.220  1.3260  66.360  1.4442 64.944  1.0209 1.415222       1.768594  
1 1 1 5  7  35 f 64.120  0.8101 41.233  1.0302  40.706  1.5553  41.645  1.3753  63.748  1.2198 64.492  1.0662 -0.7432365     1.620150  
1 1 1 5  7  36 o 88.646  0.8268 78.706  1.4548  79.055  2.1985  78.433  1.9405  88.810  1.2377 88.482  1.0965 0.3277588      1.653613  
1 1 1 5  7  37 o 8.9373  2.5602 0.3809  0.6801  0.3201  1.1809  0.4111  0.8318  9.4420  3.8852 8.4326  3.3354 1.009469       5.120494  
1 1 1 5  7  38 o 15.129  2.0371 2.2518  0.5943  3.1344  0.9614  1.7059  0.7560  17.567  2.7362 12.691  3.0185 4.876300       4.074137  
1 1 1 5  7  39 o 9.7963  2.4419 0.8740  0.5857  0.9590  0.9385  0.8198  0.7497  10.232  3.6377 9.3601  3.2587 0.8724098      4.883885  
1 1 1 5  7  40 o 30.019  1.1146 8.7443  0.6524  10.750  1.0799  7.5913  0.8188  32.608  1.6558 27.430  1.4925 5.178219       2.229176  
1 1 1 5  7  41 o 26.252  1.3501 6.5950  0.6555  8.1537  1.2295  5.9762  0.7748  28.214  2.1789 24.289  1.5949 3.925453       2.700275  
1 1 1 5  7  42 f 16.187  1.8563 2.6351  0.5657  4.0094  0.9185  1.7954  0.7180  19.609  2.3420 12.765  2.8806 6.844245       3.712504  
1 1 1 5  7  43 o 15.673  1.9052 2.7363  0.5573  2.3221  0.8867  3.0068  0.7166  14.349  3.1743 16.997  2.1080 -2.647426      3.810441  
1 1 1 5  7  44 o 18.997  1.7263 3.7339  0.6073  4.2002  1.1112  3.5354  0.7252  19.602  2.8344 18.393  1.9713 1.208992       3.452549  
1 1 1 5  7  45 o 31.756  1.0512 10.200  0.6525  11.537  1.0637  9.3935  0.8262  33.305  1.5969 30.207  1.3676 3.097403       2.102495  
1 1 1 5  7  46 o 7.9627  2.2967 0.4969  0.5625  0.8240  0.9185  0.3006  0.7115  8.8527  3.5037 7.0727  2.9704 1.779959       4.593380  
1 1 1 5  7  47 o 8.6568  2.6426 0.6990  0.7969  0.3472  1.5666  0.8218  0.9256  8.7090  3.9821 8.6046  3.4753 0.1043749      5.285294  
1 1 1 5  7  48 o 10.408  2.4199 0.9655  0.7054  3.1587  1.1545  -0.3409 0.8910  14.637  3.8801 6.1789  2.8928 8.458158       4.839717  
1 1 1 5  7  49 f 7.3066  2.2189 0.3894  0.5890  1.0286  0.9206  -0.0536 0.7664  8.5439  3.4597 6.0692  2.7793 2.474699       4.437789  
1 1 1 5  8  0  o 251.360 1.9970 632.047 10.038  632.047 10.038  632.047 10.038  251.360 1.9970 251.360 1.9970 -0.000000      0.000000  
1 1 1 5  8  1  o 109.074 0.6898 117.102 1.4063  113.855 1.6969  124.221 2.5126  106.700 0.7952 111.449 1.1273 -4.748543      1.379506  
1 1 1 5  8  2  o 466.659 2.6880 2176.41 24.181  2165.58 30.353  2195.22 40.007  465.148 3.2627 468.169 4.2727 -3.020691      5.375996  
1 1 1 5  8  3  o 83.019  0.6353 68.795  1.0524  70.742  1.5510  67.133  1.4327  84.105  0.9220 81.932  0.8743 2.172989       1.270652  
1 1 1 5  8  4  o 88.825  0.6620 79.783  1.1579  84.901  1.5400  73.126  1.7563  92.139  0.8357 85.510  1.0270 6.628922       1.324034  
1 1 1 5  8  5  o 262.209 1.4726 687.455 7.7189  696.669 11.118  678.880 10.725  263.903 2.1064 260.514 2.0585 3.389191       2.945205  
1 1 1 5  8  6  o 44.591  0.6051 19.962  0.4994  20.091  0.6024  19.679  0.8929  44.822  0.6720 44.360  1.0064 0.4620667      1.210106  
1 1 1 5  8  7  o 66.692  0.4753 44.471  0.6339  44.937  0.9055  44.023  0.8877  67.034  0.6754 66.349  0.6690 0.6855621      0.9506525 
1 1 1 5  8  8  o 172.850 0.9944 298.779 3.4375  297.412 4.8274  300.185 4.8960  172.449 1.3997 173.251 1.4130 -0.8020325     1.988849  
1 1 1 5  8  9  o 116.810 0.7615 136.433 1.7637  136.602 2.6763  136.303 2.3450  116.874 1.1449 116.746 1.0043 0.1276245      1.522985  
1 1 1 5  8  10 o 203.986 1.2548 416.143 5.0683  416.113 6.7111  416.183 7.7323  203.979 1.6451 203.992 1.8952 -0.1390076E-01 2.509602  
1 1 1 5  8  11 o 150.915 1.0206 227.770 3.0805  227.889 4.3596  227.652 4.3534  150.954 1.4440 150.876 1.4427 0.7824707E-01  2.041224  
1 1 1 5  8  12 o 312.307 2.4682 975.326 15.408  962.153 21.371  989.586 22.235  310.114 3.4457 314.500 3.5349 -4.386047      4.936437  
1 1 1 5  8  13 o 326.164 2.1075 1063.89 13.743  1052.77 19.148  1075.70 19.736  324.408 2.9513 327.919 3.0092 -3.511566      4.214931  
1 1 1 5  8  14 o 94.646  0.8726 89.456  1.6498  87.111  2.2675  92.093  2.4049  93.330  1.2148 95.962  1.2530 -2.631828      1.745234  
1 1 1 5  8  15 f 166.353 1.1362 276.390 3.7747  283.492 5.5138  270.125 5.1783  168.361 1.6375 164.345 1.5754 4.016068       2.272327  
1 1 1 5  8  16 o 350.280 2.2709 1227.55 15.907  1219.80 22.316  1235.55 22.680  349.157 3.1957 351.402 3.2271 -2.244812      4.541708  
1 1 1 5  8  17 o 330.656 1.8588 1093.76 12.292  1097.16 17.467  1090.43 17.301  331.164 2.6372 330.148 2.6202 1.015778       3.717556  
1 1 1 5  8  18 o 266.645 1.5172 711.187 8.0907  714.044 11.516  708.402 11.369  267.174 2.1552 266.117 2.1362 1.056793       3.034465  
1 1 1 5  8  19 o 16.683  1.4178 2.7830  0.4716  3.0843  0.6772  2.4992  0.6572  17.559  1.9283 15.806  2.0790 1.753409       2.835636  
1 1 1 5  8  20 o 240.920 1.6343 580.779 7.1240  580.724 13.298  580.801 8.4368  240.882 2.7602 240.958 1.7507 -0.7550049E-01 3.268615  
1 1 1 5  8  21 o 237.311 1.6748 562.666 7.4822  566.081 13.020  560.982 9.1426  237.822 2.7374 236.800 1.9305 1.022217       3.349622  
1 1 1 5  8  22 o 109.960 0.7661 120.887 1.6361  121.120 2.6528  120.744 2.0784  110.043 1.2053 109.877 0.9458 0.1664124      1.532117  
1 1 1 5  8  23 o 96.526  0.7145 93.827  1.3555  89.563  2.0966  96.889  1.7768  94.628  1.1078 98.425  0.9026 -3.797440      1.428987  
1 1 1 5  8  24 o 80.549  0.6740 64.740  1.0527  65.524  1.7185  64.268  1.3318  80.937  1.0617 80.161  0.8307 0.7755661      1.348014  
1 1 1 5  8  25 o 97.289  0.7301 94.075  1.3682  96.913  2.2793  92.476  1.7106  98.425  1.1579 96.153  0.8895 2.271797       1.460113  
1 1 1 5  8  26 o 59.216  0.6711 35.503  0.7774  32.852  1.2085  37.374  1.0154  57.306  1.0544 61.127  0.8306 -3.820843      1.342250  
1 1 1 5  8  27 o 27.151  0.9695 7.2708  0.5118  7.8232  0.8407  6.9456  0.6451  27.957  1.5036 26.346  1.2242 1.610617       1.938931  
1 1 1 5  8  28 f 155.449 0.9966 241.598 2.9967  243.120 4.9146  240.697 3.7810  155.816 1.5770 155.081 1.2190 0.7359009      1.993275  
1 1 1 5  8  29 o 55.071  0.7081 30.507  0.7598  29.623  1.2119  31.078  0.9752  54.407  1.1137 55.735  0.8749 -1.328316      1.416246  
1 1 1 5  8  30 o 78.134  0.8135 60.995  1.1515  61.348  2.1477  60.852  1.3642  78.279  1.3719 77.989  0.8746 0.2896652      1.626940  
1 1 1 5  8  31 o 97.774  1.1841 93.889  1.8216  98.939  4.2160  92.730  2.0198  99.293  2.1230 96.255  1.0492 3.037834       2.368145  
1 1 1 5  8  32 o 87.795  1.2435 0.0000  0.0000  ?       ?       77.169  2.1834  ?       ?      87.795  1.2435 ?              ?         
1 1 1 5  8  33 o 42.979  1.2969 18.210  0.9700  17.891  1.1183  19.181  1.9496  42.263  1.3230 43.695  2.2309 -1.432056      2.593703  
1 1 1 5  8  34 o 55.982  0.8212 31.536  0.9146  29.442  1.3343  33.392  1.2561  54.215  1.2306 57.748  1.0876 -3.532642      1.642311  
1 1 1 5  8  35 o 88.118  0.7822 78.083  1.3452  76.248  2.1386  79.285  1.7305  87.244  1.2256 88.993  0.9722 -1.749535      1.564425  
1 1 1 5  8  36 o 15.293  2.0189 2.3006  0.5940  2.9915  0.9712  1.8876  0.7509  17.189  2.8250 13.397  2.8849 3.791990       4.037740  
1 1 1 5  8  37 o 42.971  1.2212 0.0000  0.0000  ?       ?       18.519  1.0495  ?       ?      42.971  1.2212 ?              ?         
1 1 1 5  8  38 o 23.503  1.3614 5.5970  0.6258  5.4372  0.9872  5.7044  0.8091  23.200  2.1275 23.807  1.6993 -0.6067810     2.722839  
1 1 1 5  8  39 o 18.080  1.6746 3.3427  0.5892  3.2655  0.9429  3.3921  0.7547  17.869  2.6384 18.291  2.0630 -0.4222660     3.349153  
1 1 1 5  8  40 o 31.171  1.0786 9.9780  0.6523  9.0615  1.0301  10.591  0.8428  29.914  1.7218 32.428  1.2996 -2.513998      2.157205  
1 1 1 5  8  41 o 10.205  2.2458 1.1113  0.5516  0.3925  0.8743  1.5867  0.7110  8.3466  3.3749 12.064  2.9640 -3.717841      4.491683  
1 1 1 5  8  42 o 11.300  2.1890 1.5036  0.5532  0.6222  0.8980  2.0427  0.7023  8.8898  3.4802 13.710  2.6562 -4.819839      4.378006  
1 1 1 5  8  43 o 21.139  1.4272 4.7104  0.5830  4.3389  0.9313  4.9499  0.7477  20.330  2.2905 21.948  1.7032 -1.618269      2.854372  
1 1 1 5  8  44 f 16.778  1.7008 2.9479  0.5584  3.4083  0.9091  2.6690  0.7075  17.722  2.5648 15.833  2.2343 1.888901       3.401562  
1 1 1 5  8  45 o 17.821  1.6117 3.2720  0.5605  4.4000  0.9133  2.5904  0.7099  20.177  2.2631 15.465  2.2953 4.712056       3.223369  
1 1 1 5  8  46 o 17.138  2.1937 3.6423  0.6756  3.0886  1.1604  3.9262  0.8309  15.318  3.8009 18.957  2.1916 -3.639250      4.387457  
1 1 1 5  8  47 o 16.517  2.9005 3.7573  0.8587  4.6608  1.7351  3.4642  0.9882  16.453  4.9064 16.581  3.0949 -0.1280289     5.800976  
1 1 1 5  8  48 o 8.0901  2.3629 0.7192  0.6273  1.0420  0.9093  0.4261  0.8666  8.8241  3.4882 7.3560  3.1885 1.468083       4.725887  
1 1 1 5  8  49 o 10.295  2.3787 1.4147  0.5694  2.5242  0.9661  0.8240  0.7049  12.713  3.6230 7.8768  3.0834 4.836181       4.757496  
1 1 1 5  9  0  o 352.597 2.7827 1243.83 19.621  1243.83 19.621  1243.83 19.621  352.597 2.7827 352.597 2.7827 0.000000       0.000000  
1 1 1 5  9  1  o 154.667 0.9757 238.745 2.9708  236.429 3.8649  242.089 4.6445  153.754 1.2568 155.580 1.4926 -1.826111      1.951306  
1 1 1 5  9  2  o 311.431 1.7899 974.148 10.896  988.910 14.054  951.907 17.250  314.415 2.2349 308.447 2.7963 5.968506       3.579709  
1 1 1 5  9  3  o 228.178 1.3343 520.738 5.8868  520.633 7.4293  520.915 9.6502  228.154 1.6281 228.202 2.1144 -0.4829407E-01 2.668597  
1 1 1 5  9  4  o 64.936  0.6284 43.181  0.7599  45.119  0.9312  39.319  1.3147  67.170  0.6932 62.703  1.0484 4.466621       1.256803  
1 1 1 5  9  5  o 379.477 2.1889 1439.74 16.055  1436.83 20.243  1444.68 26.360  378.984 2.6707 379.969 3.4688 -0.9850769     4.377783  
1 1 1 5  9  6  o 122.947 0.8074 150.342 1.9454  147.158 2.4993  155.236 3.0987  121.306 1.0302 124.589 1.2436 -3.283531      1.614830  
1 1 1 5  9  7  o 256.778 1.5591 660.737 7.9645  672.561 10.780  646.524 11.818  259.316 2.0786 254.241 2.3243 5.074539       3.118111  
1 1 1 5  9  8  o 350.626 2.1225 1226.78 14.651  1213.04 19.055  1246.65 22.916  348.240 2.7358 353.012 3.2458 -4.771729      4.245018  
1 1 1 5  9  9  f 118.314 0.7770 140.006 1.8224  140.130 2.4223  139.844 2.7662  118.374 1.0232 118.253 1.1696 0.1218262      1.553974  
1 1 1 5  9  10 o 315.921 2.2862 995.628 14.079  1010.97 22.683  986.016 17.956  317.881 3.5679 313.961 2.8596 3.920563       4.572423  
1 1 1 5  9  11 o 74.615  0.7247 55.636  1.0809  56.846  1.5606  54.520  1.4985  75.395  1.0349 73.836  1.0147 1.558891       1.449409  
1 1 1 5  9  12 o 229.884 1.5048 528.563 6.9185  528.926 9.7967  528.203 9.7718  229.963 2.1301 229.806 2.1261 0.1572113      3.009568  
1 1 1 5  9  13 o 234.791 1.3381 550.835 6.2770  540.687 8.6488  562.129 9.1242  232.509 1.8599 237.074 1.9244 -4.564285      2.676247  
1 1 1 5  9  14 o 194.502 1.3493 381.674 5.0820  392.190 6.4756  364.812 8.1999  198.025 1.6350 190.979 2.1468 7.046158       2.698545  
1 1 1 5  9  15 o 536.678 3.4498 2882.69 37.010  2922.57 53.337  2845.65 51.397  540.248 4.9363 533.107 4.8205 7.140686       6.899654  
1 1 1 5  9  16 o 58.801  0.9406 34.578  1.1061  34.578  1.1061  ?       ?       58.801  0.9406 ?       ?      ?              ?         
1 1 1 5  9  17 o 73.710  0.6539 54.404  0.9604  55.182  1.3082  53.495  1.4143  74.283  0.8805 73.138  0.9669 1.144310       1.307763  
1 1 1 5  9  18 o 306.396 1.7312 939.151 10.608  933.681 14.891  944.786 15.114  305.491 2.4372 307.301 2.4592 -1.809937      3.462329  
1 1 1 5  9  19 o 234.528 1.3487 550.230 6.3259  551.634 8.9834  548.849 8.9094  234.825 1.9128 234.232 1.9018 0.5929413      2.697362  
1 1 1 5  9  20 o 57.084  0.7682 32.586  0.8769  32.788  1.2543  32.393  1.2263  57.257  1.0954 56.911  1.0774 0.3460312      1.536401  
1 1 1 5  9  21 o 73.724  0.9032 54.215  1.3297  51.710  1.8196  57.085  1.9480  71.902  1.2653 75.547  1.2893 -3.644058      1.806433  
1 1 1 5  9  22 o 266.842 1.5656 714.296 8.1416  705.018 13.032  720.236 10.427  265.394 2.4552 268.291 1.9432 -2.897278      3.131156  
1 1 1 5  9  23 o 94.955  0.7136 89.912  1.3134  91.270  2.1472  89.101  1.6603  95.523  1.1239 94.386  0.8795 1.137505       1.427161  
1 1 1 5  9  24 o 29.427  0.8770 8.4858  0.5048  9.4882  0.8205  7.8755  0.6402  30.796  1.3322 28.059  1.1409 2.737230       1.753990  
1 1 1 5  9  25 f 83.163  0.6853 69.172  1.1087  69.222  1.7899  69.141  1.4122  83.184  1.0759 83.141  0.8493 0.4247284E-01  1.370691  
1 1 1 5  9  26 o 192.587 1.1811 370.718 4.3981  373.445 7.2219  369.111 5.5450  193.124 1.8698 192.050 1.4436 1.074478       2.362216  
1 1 1 5  9  27 o 144.816 0.9427 209.837 2.6468  210.133 4.3102  209.658 3.3536  144.883 1.4875 144.749 1.1584 0.1335297      1.885352  
1 1 1 5  9  28 o 89.498  0.8335 79.594  1.3391  81.451  2.5470  78.885  1.5742  90.199  1.4119 88.797  0.8864 1.401199       1.667062  
1 1 1 5  9  29 o 116.817 0.9500 136.002 1.9978  138.038 3.7745  135.209 2.3546  117.393 1.6076 116.242 1.0128 1.151321       1.900072  
1 1 1 5  9  30 o 22.854  1.2099 5.2644  0.5330  5.1144  0.8735  5.3534  0.6727  22.587  1.9337 23.121  1.4547 -0.5341721     2.419832  
1 1 1 5  9  31 o 51.161  0.9363 26.132  0.9401  26.614  1.4862  25.811  1.2137  51.546  1.4416 50.776  1.1952 0.7703896      1.872626  
1 1 1 5  9  32 o 56.559  1.4239 32.090  1.6106  31.720  2.2670  32.468  2.2886  56.229  2.0158 56.889  2.0114 -0.6594391     2.847709  
1 1 1 5  9  33 o 52.527  0.8037 27.489  0.8352  28.517  1.2888  26.744  1.0967  53.366  1.2075 51.688  1.0609 1.677425       1.607351  
1 1 1 5  9  34 f 10.338  2.4060 1.0479  0.5736  0.8092  0.9400  1.1895  0.7240  9.9211  3.6292 10.755  3.1597 -0.8334475     4.811934  
1 1 1 5  9  35 o 61.261  0.7807 37.291  0.9260  38.772  1.5266  36.429  1.1648  62.204  1.2271 60.319  0.9655 1.885254       1.561405  
1 1 1 5  9  36 o 78.839  0.7738 61.853  1.1795  63.923  1.9488  60.656  1.4817  79.854  1.2202 77.824  0.9520 2.030037       1.547628  
1 1 1 5  9  37 o 47.179  1.0129 22.398  0.9060  22.206  1.5479  22.498  1.1174  46.994  1.6469 47.365  1.1796 -0.3709679     2.025796  
1 1 1 5  9  38 o 38.522  0.9593 14.857  0.7228  15.160  1.1543  14.661  0.9271  38.826  1.4865 38.217  1.2130 0.6080933      1.918605  
1 1 1 5  9  39 o 9.2902  2.1548 0.2305  0.5633  1.8685  0.9280  -0.7249 0.7087  13.152  3.4753 5.4287  2.5484 7.722837       4.309560  
1 1 1 5  9  40 o 34.660  1.0010 12.209  0.6744  11.735  1.0784  12.513  0.8643  34.065  1.5829 35.256  1.2258 -1.190765      2.001999  
1 1 1 5  9  41 o 8.1961  2.2212 0.2492  0.5394  1.1210  0.8737  -0.2877 0.6856  10.391  3.5238 6.0013  2.7051 4.389643       4.442416  
1 1 1 5  9  42 o 30.235  1.0650 9.2452  0.6297  9.6452  1.0106  8.9914  0.8051  30.711  1.6454 29.759  1.3527 0.9521141      2.130041  
1 1 1 5  9  43 o 24.372  1.2602 6.0684  0.5991  6.3926  0.9700  5.8685  0.7616  24.818  1.9543 23.926  1.5916 0.8915882      2.520449  
1 1 1 5  9  44 o 24.854  1.2643 6.5618  0.6084  6.0093  0.9646  6.9268  0.7841  23.815  2.0253 25.892  1.5141 -2.076294      2.528689  
1 1 1 5  9  45 o 8.5247  2.3160 0.7195  0.5464  0.8416  0.8726  0.6407  0.7009  8.9656  3.4467 8.0838  3.0944 0.8817806      4.632003  
1 1 1 5  9  46 o 11.383  3.0939 1.6297  0.9391  2.6037  1.6543  1.1665  1.1408  12.887  4.7989 9.8792  3.9065 3.008245       6.187881  
1 1 1 5  9  47 o 6.7369  2.2036 -0.2872 0.7184  -0.8868 1.1057  0.1508  0.9450  6.2755  3.0171 7.1982  3.2125 -0.9227161     4.407133  
1 1 1 5  9  48 o 6.9455  2.1702 0.2425  0.6035  -0.0818 0.9171  0.4902  0.8014  6.5499  3.0165 7.3412  3.1208 -0.7913375     4.340370  
1 1 1 5  10 0  o 398.213 3.1379 1586.44 24.988  1586.44 24.988  1586.44 24.988  398.213 3.1379 398.213 3.1379 -0.000000      0.000000  
1 1 1 5  10 1  o 384.154 2.1423 1476.32 16.458  1468.24 23.094  1484.67 23.461  383.087 3.0142 385.222 3.0452 -2.135162      4.284683  
1 1 1 5  10 2  o 449.731 2.5031 2022.20 22.493  1988.46 31.042  2059.51 32.638  445.788 3.4817 453.674 3.5971 -7.886017      5.006155  
1 1 1 5  10 3  o 259.369 1.5189 669.689 7.5468  661.977 9.3801  683.842 12.707  257.269 1.8230 261.468 2.4300 -4.198608      3.037816  
1 1 1 5  10 4  f 323.460 1.8591 1050.56 11.754  1065.89 15.158  1027.43 18.615  326.441 2.3217 320.478 2.9043 5.962921       3.718199  
1 1 1 5  10 5  o 75.110  0.7288 56.596  1.0587  57.131  1.3400  55.708  1.7270  75.584  0.8865 74.636  1.1569 0.9485092      1.457503  
1 1 1 5  10 6  o 421.345 2.4188 1778.80 19.807  1787.73 25.227  1764.46 31.982  422.746 2.9837 419.944 3.8079 2.802185       4.837663  
1 1 1 5  10 7  o 104.635 1.0878 109.490 2.2764  109.490 2.2764  ?       ?       104.635 1.0878 ?       ?      ?              ?         
1 1 1 5  10 8  o 198.145 1.8397 392.665 7.2907  392.665 7.2907  ?       ?       198.145 1.8397 ?       ?      ?              ?         
1 1 1 5  10 9  o 326.012 2.9030 1078.46 17.021  1098.41 20.174  1029.19 31.707  331.364 3.0441 320.660 4.9441 10.70346       5.806064  
1 1 1 5  10 10 o 176.712 1.4287 312.313 5.0491  313.421 7.1762  311.227 7.1053  177.023 2.0269 176.402 2.0139 0.6204834      2.857334  
1 1 1 5  10 11 o 655.006 3.9165 4301.74 50.987  4352.46 68.617  4239.21 76.190  659.371 5.2032 650.642 5.8550 8.729187       7.832936  
1 1 1 5  10 12 o 251.901 1.7549 630.657 8.2448  623.620 9.9671  645.907 14.673  249.702 1.9958 254.101 2.8872 -4.398560      3.509892  
1 1 1 5  10 13 o 86.072  0.7590 74.251  1.2885  75.086  1.6923  73.098  1.9875  86.650  0.9765 85.495  1.1623 1.155800       1.518074  
1 1 1 5  10 14 f 236.177 1.4520 559.017 6.8253  546.054 10.099  569.917 9.2607  233.648 2.1611 238.705 1.9398 -5.056580      2.903940  
1 1 1 5  10 15 o 240.980 1.8028 575.206 8.3456  560.975 10.379  601.246 14.039  236.816 2.1913 245.145 2.8634 -8.328720      3.605623  
1 1 1 5  10 16 o 86.879  0.8026 75.359  1.3706  74.809  1.7776  76.167  2.1525  86.489  1.0277 87.269  1.2332 -0.7802200     1.605298  
1 1 1 5  10 17 o 161.624 0.9708 260.974 3.1343  266.846 4.5642  255.733 4.3118  163.343 1.3971 159.906 1.3482 3.436691       1.941571  
1 1 1 5  10 18 o 135.491 0.8492 183.584 2.3011  182.178 3.2288  185.035 3.2803  134.964 1.1962 136.018 1.2058 -1.053833      1.698479  
1 1 1 5  10 19 o 434.056 2.4274 1886.10 21.067  1903.18 30.180  1869.87 29.421  435.967 3.4613 432.145 3.4041 3.822235       4.854738  
1 1 1 5  10 20 o 153.539 1.0949 235.418 3.3571  229.176 4.5989  242.538 4.9120  151.365 1.5191 155.713 1.5773 -4.348572      2.189869  
1 1 1 5  10 21 o 216.412 1.4596 468.616 6.3174  466.196 8.8848  471.090 8.9844  215.848 2.0581 216.977 2.0704 -1.129196      2.919298  
1 1 1 5  10 22 o 105.541 0.7536 111.161 1.5424  112.434 2.5165  110.395 1.9521  106.022 1.1868 105.061 0.9290 0.9606476      1.507150  
1 1 1 5  10 23 o 76.950  0.6633 59.403  0.9978  58.365  1.5817  60.090  1.2860  76.387  1.0353 77.512  0.8295 -1.124252      1.326663  
1 1 1 5  10 24 o 35.920  0.7806 12.926  0.5448  12.831  0.8806  12.984  0.6934  35.812  1.2295 36.029  0.9623 -0.2167969     1.561262  
1 1 1 5  10 25 o 23.802  1.0584 5.4988  0.4886  6.3563  0.8175  5.0224  0.6094  25.200  1.6221 22.404  1.3600 2.796770       2.116786  
1 1 1 5  10 26 o 24.771  1.2122 6.2907  0.5442  5.7900  0.9909  6.5069  0.6512  24.041  2.0608 25.500  1.2769 -1.458679      2.424354  
1 1 1 5  10 27 o 128.780 1.0021 165.118 2.3182  168.086 4.3981  163.976 2.7279  129.547 1.6975 128.014 1.0655 1.533310       2.004178  
1 1 1 5  10 28 f 53.801  0.7468 29.105  0.7975  27.670  1.1861  30.289  1.0774  52.583  1.1278 55.019  0.9791 -2.436859      1.493537  
1 1 1 5  10 29 o 82.613  0.7488 68.281  1.2270  68.425  1.8589  68.169  1.6334  82.687  1.1241 82.539  0.9895 0.1478119      1.497556  
1 1 1 5  10 30 o 37.919  0.9446 14.366  0.7156  13.589  0.9860  15.231  1.0402  36.838  1.3383 39.000  1.3335 -2.162205      1.889256  
1 1 1 5  10 31 o 104.121 1.2511 108.616 2.2735  108.784 4.4947  108.558 2.6355  104.114 2.1586 104.127 1.2655 -0.1342773E-01 2.502195  
1 1 1 5  10 32 o 94.415  1.0524 89.322  1.9871  88.908  2.8115  89.735  2.8089  94.196  1.4924 94.634  1.4841 -0.4379807     2.104705  
1 1 1 5  10 33 o 40.704  0.8641 16.359  0.6816  17.515  1.1282  15.695  0.8553  41.813  1.3491 39.595  1.0801 2.218380       1.728246  
1 1 1 5  10 34 f 117.348 0.8625 137.772 1.9610  138.586 3.2023  137.283 2.4804  117.600 1.3615 117.094 1.0592 0.5059128      1.724974  
1 1 1 5  10 35 o 103.853 0.8211 108.502 1.6653  106.051 2.6428  110.116 2.1447  102.853 1.2848 104.853 1.0227 -2.000397      1.642120  
1 1 1 5  10 36 o 53.866  0.8064 29.044  0.8439  29.245  1.3687  28.920  1.0719  54.002  1.2673 53.729  0.9975 0.2721405      1.612758  
1 1 1 5  10 37 o 10.282  2.5801 0.6844  0.6521  1.6709  1.1656  0.2351  0.7867  12.779  4.0624 7.7856  3.1819 4.993740       5.160198  
1 1 1 5  10 38 o 18.151  1.6563 3.3602  0.5833  3.2943  0.9418  3.4011  0.7429  17.970  2.6206 18.332  2.0262 -0.3619614     3.312516  
1 1 1 5  10 39 o 23.503  1.3389 5.7259  0.6090  5.0327  0.9572  6.1972  0.7893  22.234  2.1525 24.772  1.5931 -2.537973      2.677872  
1 1 1 5  10 40 o 13.034  2.1879 1.8521  0.5527  1.7815  0.8833  1.8975  0.7086  12.765  3.3986 13.303  2.7563 -0.5383272     4.375801  
1 1 1 5  10 41 o 21.400  1.3888 4.7222  0.5769  4.6677  0.9315  4.7561  0.7348  21.225  2.1942 21.575  1.7029 -0.3498783     2.777510  
1 1 1 5  10 42 o 9.2417  2.2074 0.5864  0.5354  1.6810  0.8674  -0.0872 0.6805  12.143  3.4241 6.3406  2.7866 5.802071       4.414723  
1 1 1 5  10 43 o 14.860  1.9390 2.2362  0.5480  3.6041  0.9096  1.4568  0.6866  18.391  2.4730 11.330  2.9872 7.060192       3.877985  
1 1 1 5  10 44 o 10.813  2.3343 1.4340  0.5546  1.1681  0.9141  1.5889  0.6976  10.019  3.5873 11.608  2.9878 -1.588955      4.668618  
1 1 1 5  10 45 o 11.195  2.3428 1.5752  0.5583  1.4711  0.8959  1.6413  0.7139  10.761  3.5684 11.629  3.0368 -0.8678789     4.685687  
1 1 1 5  10 46 o 12.341  2.6145 2.3477  0.8538  0.2723  1.6365  3.1237  1.0007  8.9074  4.0716 15.774  3.2809 -6.866301      5.228990  
1 1 1 5  10 47 o 7.7038  2.3396 0.4533  0.6484  0.5402  0.9325  0.3719  0.9023  7.9057  3.3637 7.5019  3.2527 0.4037738      4.679140  
1 1 1 5  10 48 o 7.7632  2.2165 0.3136  0.5635  1.5795  0.9435  -0.3883 0.7026  10.156  3.6438 5.3700  2.5248 4.786254       4.433075  
1 1 1 5  11 0  o 185.455 1.5109 344.018 5.6031  344.018 5.6031  344.018 5.6031  185.455 1.5109 185.455 1.5109 -0.000000      0.000000  
1 1 1 5  11 1  o 417.872 2.3279 1746.78 19.454  1755.19 27.701  1738.60 27.327  418.863 3.3067 416.881 3.2776 1.981934       4.655859  
1 1 1 5  11 2  o 347.716 1.9442 1209.39 13.521  1206.68 19.060  1212.14 19.183  347.324 2.7439 348.108 2.7553 -0.7842102     3.888480  
1 1 1 5  11 3  o 387.495 2.1626 1501.74 16.756  1489.31 23.410  1514.81 23.995  385.851 3.0335 389.138 3.0831 -3.287506      4.325213  
1 1 1 5  11 4  o 347.104 2.0139 1201.10 13.430  1190.72 16.767  1219.69 22.433  345.032 2.4298 349.176 3.2123 -4.143311      4.027704  
1 1 1 5  11 5  o 427.285 2.8069 1830.72 21.790  1836.28 25.898  1817.25 40.319  428.448 3.0223 426.122 4.7309 2.326172       5.613898  
1 1 1 5  11 6  o 175.434 1.3015 308.347 4.4799  310.619 5.8093  305.014 7.0367  176.235 1.6482 174.633 2.0147 1.601608       2.602981  
1 1 1 5  11 7  o 362.042 3.2319 1327.23 20.899  1346.70 24.639  1277.31 39.456  366.895 3.3578 357.189 5.5231 9.706390       6.463754  
1 1 1 5  11 8  o 52.627  0.7567 26.873  0.7531  25.307  0.9135  30.196  1.3307  50.305  0.9079 54.949  1.2109 -4.643627      1.513457  
1 1 1 5  11 9  o 105.475 0.8492 111.851 1.7748  116.216 2.3820  106.404 2.6610  107.801 1.1048 103.149 1.2899 4.651947       1.698346  
1 1 1 5  11 10 o 173.372 1.1012 300.061 3.7664  297.329 4.9252  303.909 5.8449  172.425 1.4282 174.320 1.6765 -1.894547      2.202376  
1 1 1 5  11 11 o 106.591 0.8974 109.690 1.6929  105.470 1.9600  122.081 3.3588  102.697 0.9543 110.485 1.5200 -7.787941      1.794764  
1 1 1 5  11 12 o 230.426 1.3537 533.381 6.1069  542.807 7.9068  519.443 9.6145  232.965 1.6970 227.887 2.1095 5.078033       2.707347  
1 1 1 5  11 13 o 415.580 2.3211 1728.02 19.291  1734.48 27.422  1721.69 27.144  416.348 3.2932 414.811 3.2719 1.537048       4.642202  
1 1 1 5  11 14 o 233.481 1.5455 545.206 7.2155  541.317 10.096  549.267 10.315  232.630 2.1701 234.331 2.2010 -1.701202      3.090921  
1 1 1 5  11 15 o 150.259 1.3017 221.569 3.8256  206.886 4.8557  245.596 6.2116  143.823 1.6881 156.696 1.9821 -12.87334      2.603497  
1 1 1 5  11 16 o 312.399 1.7624 976.287 11.010  981.615 15.698  971.129 15.447  313.237 2.5057 311.560 2.4789 1.676117       3.524723  
1 1 1 5  11 17 o 195.918 1.1461 383.895 4.4905  381.446 6.2999  386.424 6.4025  195.283 1.6130 196.553 1.6287 -1.269516      2.292265  
1 1 1 5  11 18 o 342.059 2.0779 1170.83 14.064  1173.33 21.528  1168.96 18.575  342.354 3.1441 341.763 2.7176 0.5912781      4.155811  
1 1 1 5  11 19 o 67.258  0.6353 45.188  0.8540  43.830  1.1816  46.674  1.2358  66.201  0.8925 68.315  0.9045 -2.113747      1.270638  
1 1 1 5  11 20 o 130.872 0.9760 171.319 2.5547  171.584 3.6281  171.059 3.5978  130.972 1.3851 130.772 1.3756 0.2003937      1.952078  
1 1 1 5  11 21 o 97.939  0.7715 96.078  1.4978  97.006  1.9949  94.880  2.2675  98.483  1.0128 97.395  1.1641 1.088104       1.543007  
1 1 1 5  11 22 o 46.144  0.7477 21.186  0.6819  20.605  0.8925  22.002  1.0569  45.388  0.9832 46.900  1.1268 -1.511940      1.495448  
1 1 1 5  11 23 o 22.447  1.2384 4.9571  0.5102  5.2570  0.9425  4.8328  0.6067  22.915  2.0565 21.978  1.3803 0.9371281      2.476737  
1 1 1 5  11 24 o 53.469  0.7688 29.147  0.7544  27.209  1.3498  30.028  0.9097  52.148  1.2942 54.791  0.8301 -2.643723      1.537562  
1 1 1 5  11 25 o 74.635  0.7772 55.705  1.0568  55.784  1.9506  55.673  1.2572  74.665  1.3062 74.604  0.8426 0.6076050E-01  1.554424  
1 1 1 5  11 26 o 95.740  0.7760 91.597  1.4725  92.584  2.2441  90.851  1.9513  96.189  1.1665 95.291  1.0238 0.8975372      1.552094  
1 1 1 5  11 27 o 13.816  1.9282 1.9519  0.5100  2.2594  0.7837  1.7260  0.6718  14.762  2.7568 12.869  2.6966 1.893394       3.856408  
1 1 1 5  11 28 o 118.163 0.8314 139.473 1.9020  140.834 3.1145  138.664 2.4020  118.609 1.3129 117.717 1.0202 0.8917999      1.662731  
1 1 1 5  11 29 o 29.398  0.9689 8.7621  0.5536  8.1631  0.8781  9.1573  0.7132  28.549  1.5379 30.247  1.1790 -1.698402      1.937845  
1 1 1 5  11 30 o 60.779  0.8376 37.193  0.9729  36.256  1.6274  37.715  1.2137  60.169  1.3523 61.389  0.9886 -1.219948      1.675122  
1 1 1 5  11 31 o 11.873  2.8470 1.1876  0.7314  1.7316  1.4301  0.9949  0.8511  13.453  4.5084 10.293  3.4781 3.159295       5.694096  
1 1 1 5  11 32 o 14.174  2.3924 1.9481  0.6691  3.0290  1.0938  1.3017  0.8459  17.033  3.3296 11.316  3.4362 5.717186       4.784734  
1 1 1 5  11 33 o 63.760  0.7556 40.724  0.9340  40.638  1.5199  40.776  1.1840  63.695  1.1931 63.824  0.9275 -0.1291504     1.511230  
1 1 1 5  11 34 f 49.722  0.8154 24.515  0.7864  25.763  1.2935  23.783  0.9904  50.706  1.2755 48.737  1.0161 1.969193       1.630704  
1 1 1 5  11 35 o 69.956  0.7680 49.071  1.0462  48.851  1.6817  49.209  1.3362  69.814  1.2044 70.099  0.9531 -0.2855759     1.535907  
1 1 1 5  11 36 o 39.969  0.9192 15.821  0.7149  16.908  1.1700  15.174  0.9032  41.037  1.4256 38.902  1.1608 2.135025       1.838440  
1 1 1 5  11 37 o 27.410  1.3725 7.3090  0.7177  8.4653  1.2507  6.7413  0.8764  28.941  2.1607 25.879  1.6932 3.061897       2.745054  
1 1 1 5  11 38 o 25.074  1.2436 6.2135  0.6106  7.0111  0.9902  5.7241  0.7756  26.326  1.8805 23.822  1.6279 2.504549       2.487245  
1 1 1 5  11 39 o 10.012  2.3588 1.0068  0.5464  0.9818  0.8695  1.0231  0.7023  10.080  3.5096 9.9431  3.1526 0.1372843      4.717615  
1 1 1 5  11 40 o 13.497  2.1061 1.8934  0.5444  2.4695  0.8837  1.5411  0.6912  15.092  3.0345 11.902  2.9213 3.189259       4.212167  
1 1 1 5  11 41 o 12.547  2.1858 1.7843  0.5386  1.5754  0.8654  1.9164  0.6880  11.836  3.4472 13.258  2.6885 -1.422300      4.371665  
1 1 1 5  11 42 o 13.011  2.0644 2.0563  0.5449  1.0274  0.8773  2.7025  0.6952  9.9310  3.5185 16.090  2.1604 -6.159516      4.128784  
1 1 1 5  11 43 f 20.242  1.7409 4.5601  0.6198  4.0213  1.1525  4.7793  0.7352  19.006  3.0320 21.477  1.7116 -2.471834      3.481741  
1 1 1 5  11 44 o 8.1603  2.2716 0.4821  0.5420  1.0366  0.8845  0.1487  0.6859  9.6005  3.5197 6.7201  2.8728 2.880386       4.543261  
1 1 1 5  11 45 o 8.5283  2.1763 0.7150  0.5617  -0.3200 0.9017  1.3713  0.7180  6.5088  2.9948 10.548  3.1585 -4.039098      4.352588  
1 1 1 5  11 46 o 8.0786  2.6290 -0.5389 0.9499  1.5259  1.6044  -1.6532 1.1786  10.319  4.4021 5.8380  2.8756 4.481163       5.258077  
1 1 1 5  11 47 o 9.2289  2.5090 1.1591  0.6569  0.9680  0.9412  1.3405  0.9172  8.7331  3.5138 9.7247  3.5824 -0.9916735     5.018023  
1 1 1 5  11 48 o 7.2426  2.1800 0.5116  0.5672  0.0887  0.9568  0.7407  0.7043  6.7702  3.1024 7.7150  3.0635 -0.9448242     4.360054  
1 1 1 5  12 0  o 486.315 5.4007 2367.15 52.514  2367.15 52.514  2367.15 52.514  486.315 5.4007 486.315 5.4007 -0.000000      0.000000  
1 1 1 5  12 1  o 396.586 3.1190 1573.35 24.729  1555.57 34.406  1592.35 35.567  394.272 4.3633 398.899 4.4582 -4.627625      6.238082  
1 1 1 5  12 2  o 178.723 1.4395 319.467 5.1454  319.861 7.2866  319.076 7.2670  178.833 2.0373 178.613 2.0343 0.2196503      2.879007  
1 1 1 5  12 3  o 258.643 2.0510 668.913 10.605  677.376 15.262  661.013 14.746  260.223 2.9324 257.063 2.8682 3.160492       4.101955  
1 1 1 5  12 4  o 180.183 1.4542 324.649 5.2393  321.890 7.3225  327.543 7.4995  179.399 2.0409 180.967 2.0721 -1.567871      2.908361  
1 1 1 5  12 5  o 131.160 1.3262 172.205 3.3038  172.541 4.0793  171.565 5.6325  131.349 1.5528 130.971 2.1503 0.3775024      2.652370  
1 1 1 5  12 6  f 155.723 1.4403 244.607 3.9880  247.112 4.6832  237.999 7.6066  157.191 1.4897 154.254 2.4656 2.937149       2.880682  
1 1 1 5  12 7  o 149.868 1.2528 224.617 3.7551  224.617 3.7551  ?       ?       149.868 1.2528 ?       ?      ?              ?         
1 1 1 5  12 8  o 160.946 0.9810 259.322 3.0608  260.143 3.8814  257.972 4.9777  161.285 1.2033 160.607 1.5496 0.6775360      1.961957  
1 1 1 5  12 9  o 155.821 0.9569 242.743 2.8837  242.514 3.6396  243.131 4.7262  155.724 1.1686 155.919 1.5156 -0.1948242     1.913815  
1 1 1 5  12 10 o 233.228 1.6006 539.924 6.6061  535.230 7.6998  553.016 12.859  231.335 1.6642 235.121 2.7346 -3.785965      3.201166  
1 1 1 5  12 11 o 318.585 1.8487 1016.46 11.432  1020.05 14.526  1010.60 18.531  319.340 2.2744 317.829 2.9152 1.510529       3.697490  
1 1 1 5  12 12 o 154.875 0.9627 239.486 2.8753  238.384 3.6112  241.395 4.7523  154.391 1.1695 155.359 1.5295 -0.9676971     1.925360  
1 1 1 5  12 13 f 340.784 2.2115 1161.98 15.072  1159.04 21.236  1164.97 21.397  340.350 3.1197 341.219 3.1353 -0.8687134     4.422965  
1 1 1 5  12 14 o 188.931 1.5700 355.706 5.9133  373.277 8.7942  341.206 7.9890  193.172 2.2762 184.690 2.1628 8.481842       3.139914  
1 1 1 5  12 15 o 353.724 2.0452 1255.33 14.104  1267.28 18.077  1236.73 22.545  355.906 2.5396 351.542 3.2066 4.363861       4.090494  
1 1 1 5  12 16 o 205.589 1.2932 422.792 5.2612  422.772 6.9537  422.818 8.0463  205.588 1.6912 205.590 1.9569 -0.2182007E-02 2.586408  
1 1 1 5  12 17 o 276.268 1.5712 763.408 8.6783  772.165 12.469  755.180 12.086  277.803 2.2442 274.733 2.1996 3.069427       3.142393  
1 1 1 5  12 18 o 60.340  0.6299 36.410  0.7601  36.800  1.0812  36.028  1.0690  60.660  0.8912 60.021  0.8905 0.6391525      1.259823  
1 1 1 5  12 19 o 139.169 0.8723 193.648 2.4269  196.065 3.4903  191.385 3.3768  140.009 1.2465 138.328 1.2206 1.680435       1.744561  
1 1 1 5  12 20 o 61.917  0.8291 37.537  0.9990  41.750  1.6471  35.086  1.2564  64.606  1.2747 59.228  1.0607 5.377743       1.658284  
1 1 1 5  12 21 o 123.054 1.0516 149.352 2.4945  159.356 4.1801  143.820 3.1087  126.202 1.6561 119.905 1.2963 6.297089       2.103142  
1 1 1 5  12 22 o 210.711 1.3379 443.843 5.5623  447.686 8.6198  441.102 7.2810  211.476 2.0380 209.945 1.7340 1.530823       2.675880  
1 1 1 5  12 23 o 118.356 0.8622 140.303 2.0232  141.355 2.6952  138.946 3.0623  118.869 1.1337 117.844 1.2993 1.024460       1.724366  
1 1 1 5  12 24 o 16.396  1.5001 2.6758  0.4903  2.9065  0.7304  2.4867  0.6614  17.035  2.1439 15.757  2.0987 1.277595       3.000203  
1 1 1 5  12 25 o 119.088 1.0595 139.498 2.3935  134.492 2.9258  149.626 4.1617  115.930 1.2619 122.245 1.7022 -6.314346      2.118918  
1 1 1 5  12 26 o 146.551 0.9638 211.731 2.6744  225.006 4.6596  205.210 3.2659  149.902 1.5542 143.200 1.1403 6.701889       1.927662  
1 1 1 5  12 27 o 38.294  0.8363 14.570  0.6357  15.514  0.9714  13.863  0.8408  39.369  1.2337 37.218  1.1295 2.150764       1.672684  
1 1 1 5  12 28 o 110.878 0.8026 123.016 1.7273  123.138 2.8047  122.940 2.1924  110.912 1.2644 110.844 0.9890 0.6757355E-01  1.605209  
1 1 1 5  12 29 o 69.471  0.7413 48.342  1.0229  47.961  1.5361  48.646  1.3712  69.221  1.1096 69.721  0.9833 -0.5002136     1.482603  
1 1 1 5  12 30 f 99.713  1.0486 99.595  2.0912  99.345  2.9591  99.844  2.9558  99.588  1.4857 99.838  1.4803 -0.2503128     2.097277  
1 1 1 5  12 31 o 87.664  1.0273 76.985  1.8011  75.906  2.5303  78.093  2.5641  87.042  1.4535 88.287  1.4522 -1.245377      2.054628  
1 1 1 5  12 32 o 11.232  2.4806 1.2097  0.6444  0.6789  0.8971  1.7756  0.9263  9.4387  3.5301 13.025  3.4859 -3.585918      4.961158  
1 1 1 5  12 33 o 92.611  0.7850 85.166  1.4003  88.533  2.3374  83.281  1.7490  94.010  1.2432 91.211  0.9587 2.798653       1.569930  
1 1 1 5  12 34 o 39.615  0.9082 15.921  0.7008  14.841  1.1054  16.647  0.9061  38.466  1.4368 40.763  1.1114 -2.297394      1.816490  
1 1 1 5  12 35 f 43.876  0.8759 19.248  0.7470  19.532  1.2125  19.074  0.9484  44.123  1.3740 43.630  1.0869 0.4931641      1.751885  
1 1 1 5  12 36 o 15.984  1.9874 2.7613  0.5877  2.2230  0.9520  3.0927  0.7471  14.465  3.3535 17.504  2.1340 -3.039942      3.974897  
1 1 1 5  12 37 o 44.767  1.0159 20.251  0.8606  19.851  1.4716  20.459  1.0610  44.388  1.6577 45.146  1.1750 -0.7584190     2.031872  
1 1 1 5  12 38 o 11.387  2.2758 1.4208  0.5492  1.0165  0.8821  1.6768  0.7019  10.251  3.5381 12.524  2.8633 -2.273264      4.551543  
1 1 1 5  12 39 o 6.6433  2.0799 -0.1874 0.5409  -0.4381 0.8698  -0.0293 0.6907  6.6548  3.0203 6.6318  2.8602 0.2299261E-01  4.159708  
1 1 1 5  12 40 o 40.332  0.8971 16.380  0.7028  16.714  1.1436  16.177  0.8909  40.611  1.4080 40.053  1.1121 0.5576477      1.794207  
1 1 1 5  12 41 o 7.8366  2.2306 0.3874  0.5388  0.1156  0.8654  0.5595  0.6886  7.5559  3.2284 8.1174  3.0788 -0.5615249     4.461163  
1 1 1 5  12 42 o 24.665  1.2364 6.2227  0.5957  6.4831  0.9581  6.0585  0.7606  25.010  1.9155 24.320  1.5638 0.6896610      2.472776  
1 1 1 5  12 43 o 9.1787  2.3483 0.8968  0.5416  1.0025  0.8855  0.8336  0.6847  9.5732  3.5204 8.7841  3.1087 0.7890587      4.696559  
1 1 1 5  12 44 o 6.2080  1.9924 -0.2187 0.5348  -0.5473 0.8604  -0.0118 0.6826  6.0952  2.8506 6.3208  2.7844 -0.2256007     3.984844  
1 1 1 5  12 45 o 11.056  2.4839 1.5675  0.6144  1.5897  0.9317  1.5503  0.8173  11.057  3.6389 11.056  3.3818 0.1287460E-02  4.967746  
1 1 1 5  12 46 o 14.334  3.4160 3.6072  1.1679  3.0802  1.6030  4.2035  1.7051  13.191  4.7478 15.476  4.9127 -2.285489      6.831999  
1 1 1 5  12 47 o 5.9508  1.9475 -0.2324 0.5577  -0.7317 0.9044  0.0741  0.7085  5.6720  2.7274 6.2295  2.7808 -0.5574522     3.895080  
1 1 1 5  13 0  o 386.814 4.3081 1497.35 33.320  1497.35 33.320  1497.35 33.320  386.814 4.3081 386.814 4.3081 -0.000000      0.000000  
1 1 1 5  13 1  o 426.490 3.3544 1820.01 28.603  1801.39 39.854  1839.78 41.075  424.246 4.6970 428.735 4.7902 -4.488739      6.708796  
1 1 1 5  13 2  o 134.103 1.1168 179.783 2.9942  182.199 4.3062  177.521 4.1662  134.975 1.5952 133.231 1.5635 1.743759       2.233661  
1 1 1 5  13 3  o 411.868 2.6521 1696.37 21.832  1722.14 31.529  1672.63 30.261  414.869 3.7999 408.868 3.7006 6.001404       5.304129  
1 1 1 5  13 4  o 246.853 1.6147 609.468 7.9713  607.391 11.215  611.589 11.332  246.428 2.2755 247.277 2.2914 -0.8496857     3.229305  
1 1 1 5  13 5  o 559.861 3.1128 3136.85 34.854  3143.36 49.437  3130.42 49.147  560.437 4.4105 559.284 4.3937 1.152588       6.225577  
1 1 1 5  13 6  o 143.284 0.8648 205.314 2.4782  205.812 3.5173  204.822 3.4923  143.457 1.2259 143.112 1.2201 0.3455963      1.729620  
1 1 1 5  13 7  o 260.961 1.5320 679.945 7.7076  676.661 9.6758  685.647 12.750  260.107 1.8600 261.815 2.4349 -1.707275      3.064039  
1 1 1 5  13 8  o 58.736  0.7297 34.325  0.7730  34.096  0.9120  34.907  1.4568  58.391  0.7809 59.080  1.2329 -0.6891518     1.459385  
1 1 1 5  13 9  o 235.673 1.6589 556.106 7.3672  557.169 9.0216  553.980 12.764  236.022 1.9112 235.324 2.7120 0.6984100      3.317786  
1 1 1 5  13 10 o 274.590 1.6070 755.180 8.5667  758.279 10.890  750.150 13.875  275.340 1.9776 273.841 2.5334 1.498413       3.213910  
1 1 1 5  13 11 o 461.530 2.6571 2132.86 23.772  2136.07 30.129  2127.56 38.694  462.037 3.2605 461.024 4.1966 1.013275       5.314294  
1 1 1 5  13 12 o 440.563 2.5421 1941.75 21.669  1939.67 27.367  1945.24 35.476  440.290 3.1078 440.835 4.0237 -0.5454102     5.084174  
1 1 1 5  13 13 o 152.408 1.0708 232.306 3.2637  231.378 4.5878  233.256 4.6440  152.100 1.5081 152.716 1.5205 -0.6159363     2.141570  
1 1 1 5  13 14 o 153.890 1.0813 236.820 3.3272  234.904 4.6511  238.828 4.7617  153.253 1.5175 154.527 1.5407 -1.274261      2.162523  
1 1 1 5  13 15 o 180.702 1.1056 326.853 3.8737  327.616 4.9124  325.598 6.2991  180.986 1.3571 180.418 1.7457 0.5683289      2.211174  
1 1 1 5  13 16 o 92.565  0.7063 85.762  1.2684  85.980  1.6101  85.406  2.0593  92.722  0.8683 92.409  1.1142 0.3125305      1.412586  
1 1 1 5  13 17 o 30.836  1.0065 9.4532  0.6189  10.373  0.9177  8.6858  0.8381  32.204  1.4249 29.468  1.4220 2.735592       2.013067  
1 1 1 5  13 18 o 56.657  0.7134 32.066  0.8052  31.689  1.0887  32.522  1.1964  56.290  0.9670 57.023  1.0491 -0.7338448     1.426772  
1 1 1 5  13 19 o 74.057  0.8352 53.860  1.1466  52.282  1.3733  57.494  2.0838  72.301  0.9497 75.813  1.3743 -3.512329      1.670480  
1 1 1 5  13 20 o 38.358  1.0198 14.747  0.7627  14.844  0.9771  14.595  1.2202  38.522  1.2682 38.195  1.5974 0.3268204      2.039633  
1 1 1 5  13 21 o 241.741 1.5123 584.088 7.2097  579.482 9.4236  590.589 11.196  240.615 1.9582 242.867 2.3050 -2.252411      3.024520  
1 1 1 5  13 22 o 134.367 0.9370 180.596 2.4909  180.331 3.2887  180.951 3.8149  134.257 1.2248 134.478 1.4184 -0.2203522     1.874022  
1 1 1 5  13 23 o 26.324  0.9670 6.9297  0.5089  7.0972  0.7319  6.7728  0.7081  26.632  1.3741 26.016  1.3609 0.6157322      1.933902  
1 1 1 5  13 24 o 177.399 1.0756 314.913 3.8149  317.889 5.4797  312.113 5.3144  178.210 1.5374 176.587 1.5047 1.622955       2.151258  
1 1 1 5  13 25 o 84.008  0.7083 69.673  1.1402  73.835  1.9347  67.458  1.4113  85.899  1.1262 82.117  0.8593 3.782013       1.416579  
1 1 1 5  13 26 o 116.237 0.8145 135.776 1.8522  132.467 2.9243  137.992 2.3934  115.040 1.2710 117.435 1.0190 -2.394638      1.629072  
1 1 1 5  13 27 o 129.768 0.8855 167.395 2.2056  172.690 3.7062  164.491 2.7445  131.328 1.4111 128.207 1.0703 3.121094       1.771070  
1 1 1 5  13 28 o 57.212  0.7065 32.660  0.7848  33.146  1.2774  32.365  0.9946  57.548  1.1098 56.875  0.8744 0.6729698      1.412914  
1 1 1 5  13 29 o 62.351  0.8913 38.827  1.0957  39.498  1.7057  38.356  1.4297  62.801  1.3580 61.900  1.1548 0.9014320      1.782612  
1 1 1 5  13 30 f 51.143  1.0258 26.196  1.0490  26.341  1.5024  26.058  1.4653  51.280  1.4649 51.005  1.4364 0.2747345      2.051613  
1 1 1 5  13 31 o 66.904  0.8825 44.812  1.1209  44.869  1.9154  44.783  1.3823  66.921  1.4310 66.887  1.0333 0.3420258E-01  1.765096  
1 1 1 5  13 32 o 46.864  0.8213 21.733  0.7451  23.028  1.2338  20.989  0.9348  47.941  1.2868 45.786  1.0208 2.155300       1.642513  
1 1 1 5  13 33 o 38.886  0.9088 15.332  0.6886  14.298  1.0851  16.030  0.8911  37.765  1.4366 40.007  1.1137 -2.241825      1.817695  
1 1 1 5  13 34 o 25.664  1.2334 6.4341  0.6178  7.4470  1.0151  5.8381  0.7787  27.215  1.8649 24.113  1.6147 3.102203       2.466811  
1 1 1 5  13 35 o 76.725  0.7696 58.851  1.1454  59.621  1.8678  58.388  1.4501  77.105  1.2112 76.345  0.9497 0.7595978      1.539130  
1 1 1 5  13 36 o 61.318  0.7911 37.584  0.9392  38.172  1.5399  37.235  1.1852  61.678  1.2483 60.957  0.9721 0.7204933      1.582191  
1 1 1 5  13 37 o 18.096  1.9608 3.0255  0.6555  4.9209  1.1686  2.1552  0.7918  21.938  2.6635 14.255  2.8783 7.683301       3.921530  
1 1 1 5  13 38 o 17.368  1.6282 2.9587  0.5509  3.6461  0.9145  2.5671  0.6903  18.868  2.4235 15.868  2.1750 2.999736       3.256329  
1 1 1 5  13 39 o 28.722  1.0956 8.1195  0.6134  9.3851  1.0115  7.3831  0.7715  30.416  1.6627 27.028  1.4273 3.387772       2.191274  
1 1 1 5  13 40 o 12.015  2.2432 1.6199  0.5381  1.5292  0.8765  1.6748  0.6818  11.688  3.4875 12.341  2.8223 -0.6527901     4.486432  
1 1 1 5  13 41 o 49.891  0.8397 25.265  0.8149  24.974  1.3106  25.449  1.0405  49.581  1.3217 50.201  1.0363 -0.6206512     1.679500  
1 1 1 5  13 42 o 7.2144  2.1393 0.2110  0.5246  -0.1403 0.8580  0.4207  0.6629  6.9145  3.0741 7.5142  2.9758 -0.5996475     4.278515  
1 1 1 5  13 43 o 22.313  1.3242 5.0735  0.5777  6.1360  0.9467  4.4430  0.7293  24.049  1.9683 20.576  1.7721 3.472792       2.648476  
1 1 1 5  13 44 o 11.197  2.2676 1.6248  0.5604  1.0388  0.9057  1.9884  0.7134  9.4349  3.5434 12.959  2.8307 -3.524411      4.535251  
1 1 1 5  13 45 o 13.520  2.9549 2.8615  1.0019  1.4240  1.6113  3.7678  1.2793  10.433  4.4299 16.607  3.9118 -6.173737      5.909774  
1 1 1 5  13 46 o 7.6298  2.4144 0.1430  0.7796  -0.4223 1.1027  0.7079  1.1024  6.7655  3.1764 8.4941  3.6370 -1.728665      4.828836  
1 1 1 5  13 47 o 7.6593  2.2566 0.6415  0.5678  0.5002  0.9401  0.7226  0.7124  7.5476  3.2965 7.7711  3.0825 -0.2234597     4.513165  
1 1 1 5  14 0  o 251.787 2.0241 634.144 10.191  634.144 10.191  634.144 10.191  251.787 2.0241 251.787 2.0241 -0.000000      0.000000  
1 1 1 5  14 1  o 104.668 0.6844 109.516 1.4323  108.052 1.9946  111.075 2.0579  103.946 0.9595 105.390 0.9763 -1.444000      1.368852  
1 1 1 5  14 2  o 301.725 1.6998 910.312 10.254  920.848 14.732  900.414 14.280  303.417 2.4277 300.033 2.3797 3.383972       3.399557  
1 1 1 5  14 3  o 209.396 1.2993 438.695 5.3934  437.299 8.1834  439.767 7.1713  209.100 1.9568 209.693 1.7099 -0.5933838     2.598671  
1 1 1 5  14 4  o 217.733 1.2507 473.997 5.4445  468.898 7.5860  479.414 7.8187  216.526 1.7517 218.940 1.7856 -2.413925      2.501393  
1 1 1 5  14 5  o 174.440 1.1084 304.866 3.8415  309.233 5.1659  299.464 5.7455  175.842 1.4689 173.039 1.6602 2.802399       2.216724  
1 1 1 5  14 6  o 315.009 1.9130 993.888 11.965  1003.10 16.025  982.281 17.986  316.668 2.5302 313.350 2.8700 3.317627       3.826062  
1 1 1 5  14 7  o 325.825 1.8329 1061.91 11.943  1056.29 16.763  1067.70 17.019  324.951 2.5793 326.699 2.6047 -1.748444      3.665702  
1 1 1 5  14 8  o 158.662 0.9893 250.042 2.9941  246.152 3.6989  257.435 5.0993  156.887 1.1789 160.437 1.5892 -3.550171      1.978693  
1 1 1 5  14 9  o 108.282 0.7731 117.323 1.6521  117.665 2.1690  116.850 2.5496  108.470 0.9998 108.093 1.1794 0.3775558      1.546140  
1 1 1 5  14 10 f 337.460 1.9527 1142.31 12.841  1152.89 16.446  1125.80 20.552  339.483 2.4223 335.436 3.0634 4.047119       3.905384  
1 1 1 5  14 11 o 580.994 3.3272 3388.72 37.666  3418.60 48.231  3342.00 60.306  584.378 4.1267 577.610 5.2203 6.767700       6.654429  
1 1 1 5  14 12 o 82.375  0.7456 67.864  1.2284  68.378  1.7347  67.347  1.7397  82.688  1.0490 82.062  1.0600 0.6256638      1.491284  
1 1 1 5  14 13 o 95.955  0.7954 91.906  1.5238  94.959  2.2343  89.250  2.0836  97.442  1.1465 94.468  1.1028 2.974129       1.590781  
1 1 1 5  14 14 o 125.401 0.8371 157.381 2.0377  157.709 2.5886  156.845 3.3040  125.576 1.0307 125.227 1.3192 0.3485718      1.674107  
1 1 1 5  14 15 o 137.194 0.9345 188.675 2.5557  194.224 3.5062  182.383 3.7332  139.352 1.2580 135.035 1.3823 4.316864       1.869073  
1 1 1 5  14 16 o 154.502 1.0243 239.046 3.1452  241.359 4.2290  236.183 4.7048  155.341 1.3612 153.662 1.5309 1.678909       2.048532  
1 1 1 5  14 17 o 192.134 1.2276 369.827 4.6880  374.164 6.3083  364.477 7.0063  193.399 1.6309 190.870 1.8354 2.529175       2.455282  
1 1 1 5  14 18 o 48.227  0.8283 22.515  0.7014  21.749  0.8093  24.829  1.4062  46.633  0.8677 49.821  1.4112 -3.187660      1.656678  
1 1 1 5  14 19 o 206.127 1.4781 428.348 5.8398  436.473 7.3206  414.129 9.6844  208.859 1.7525 203.394 2.3807 5.465378       2.956183  
1 1 1 5  14 20 o 95.184  0.8877 91.441  1.6112  93.396  2.0085  87.911  2.6986  96.630  1.0393 93.738  1.4394 2.891319       1.775405  
1 1 1 5  14 21 o 155.765 1.1325 243.145 3.2165  243.630 3.8317  241.987 5.9186  156.052 1.2277 155.477 1.9034 0.5750427      2.264952  
1 1 1 5  14 22 o 161.987 1.1787 261.246 3.4409  259.444 4.0575  265.862 6.4931  161.030 1.2598 162.944 1.9924 -1.914337      2.357335  
1 1 1 5  14 23 o 121.833 0.8448 149.137 2.0120  151.553 2.5964  145.505 3.1831  123.081 1.0547 120.586 1.3199 2.495308       1.689528  
1 1 1 5  14 24 o 87.835  0.7329 77.258  1.2523  77.484  1.5968  76.897  2.0185  88.007  0.9072 87.662  1.1513 0.3451385      1.465784  
1 1 1 5  14 25 o 120.085 0.8308 144.586 1.9455  143.096 3.1112  145.542 2.4931  119.565 1.3011 120.604 1.0336 -1.039276      1.661655  
1 1 1 5  14 26 o 121.043 0.8466 145.560 1.9658  150.452 3.3087  142.892 2.4439  122.588 1.3495 119.498 1.0226 3.090439       1.693180  
1 1 1 5  14 27 o 182.005 1.1411 329.728 3.9802  339.055 6.7054  324.654 4.9457  183.938 1.8227 180.073 1.3732 3.865555       2.282138  
1 1 1 5  14 28 o 88.803  0.8283 78.932  1.4706  78.439  2.0514  79.454  2.1092  88.519  1.1587 89.088  1.1838 -0.5686417     1.656517  
1 1 1 5  14 29 o 168.108 1.4551 283.449 4.8911  286.277 7.0036  280.758 6.8336  168.922 2.0730 167.294 2.0424 1.628220       2.910138  
1 1 1 5  14 30 o 68.036  0.8789 46.365  1.1375  46.326  1.9345  46.386  1.4062  67.999  1.4224 68.073  1.0329 -0.7405090E-01 1.757879  
1 1 1 5  14 31 o 74.680  0.8840 55.795  1.2493  56.054  2.1501  55.663  1.5351  74.792  1.4374 74.568  1.0293 0.2241592      1.767933  
1 1 1 5  14 32 o 50.168  0.7978 25.078  0.7770  25.722  1.2685  24.691  0.9829  50.673  1.2517 49.663  0.9896 1.009922       1.595585  
1 1 1 5  14 33 f 30.338  1.0663 9.2588  0.6272  9.1390  1.0175  9.3323  0.7965  30.167  1.6865 30.510  1.3053 -0.3432693     2.132577  
1 1 1 5  14 34 o 41.549  0.8924 17.402  0.7203  16.921  1.1580  17.705  0.9199  41.065  1.4100 42.034  1.0943 -0.9695168     1.784809  
1 1 1 5  14 35 o 27.506  1.1599 7.5084  0.6230  8.0563  1.0104  7.1722  0.7914  28.291  1.7857 26.721  1.4809 1.570295       2.319854  
1 1 1 5  14 36 o 23.732  1.5142 5.5201  0.6530  6.1409  1.2388  5.2812  0.7685  24.570  2.5209 22.894  1.6783 1.676622       3.028444  
1 1 1 5  14 37 o 28.804  1.3205 8.4717  0.7231  8.1672  1.2181  8.6374  0.8986  28.342  2.1489 29.265  1.5353 -0.9225178     2.641017  
1 1 1 5  14 38 o 5.8741  1.9345 -0.7542 0.5279  -0.2717 0.8850  -1.0207 0.6578  7.0166  3.1207 4.7316  2.2868 2.285013       3.868925  
1 1 1 5  14 39 o 11.186  2.3063 1.3594  0.5347  1.3946  0.8835  1.3390  0.6717  11.309  3.5276 11.063  2.9720 0.2466192      4.612677  
1 1 1 5  14 40 o 31.018  1.0786 9.7918  0.6469  9.8613  1.0605  9.7506  0.8165  31.031  1.7087 31.005  1.3167 0.2622414E-01  2.157160  
1 1 1 5  14 41 o 9.7098  2.3432 0.9827  0.5346  1.1422  0.8654  0.8843  0.6798  10.261  3.5072 9.1586  3.1084 1.102383       4.686421  
1 1 1 5  14 42 o 7.8261  2.2303 0.4625  0.5303  0.3701  0.8533  0.5207  0.6769  7.8776  3.2773 7.7746  3.0260 0.1030312      4.460596  
1 1 1 5  14 43 o 10.654  2.2746 1.4017  0.5435  0.9514  0.8800  1.6795  0.6911  9.3409  3.4957 11.967  2.9113 -2.626512      4.549262  
1 1 1 5  14 44 o 32.932  1.0623 11.320  0.6824  11.294  1.0895  11.337  0.8753  32.746  1.6636 33.118  1.3214 -0.3724251     2.124580  
1 1 1 5  14 45 o 8.0245  2.6660 -0.2629 1.1201  0.4703  1.4920  -1.2100 1.6957  8.6576  3.9363 7.3914  3.5967 1.266258       5.332080  
1 1 1 5  14 46 o 19.000  1.6583 4.1279  0.6155  4.5432  0.9966  3.8719  0.7825  19.513  2.5537 18.488  2.1162 1.024197       3.316573  
1 1 1 5  14 47 o 12.491  2.3730 2.1302  0.5911  2.9853  0.9942  1.6627  0.7351  14.201  3.5149 10.782  3.1891 3.419150       4.746059  
1 1 1 5  15 0  o 196.956 1.6205 388.021 6.3825  388.021 6.3825  388.021 6.3825  196.956 1.6205 196.956 1.6205 0.000000       0.000000  
1 1 1 5  15 1  o 400.277 2.2384 1603.00 17.919  1606.11 25.408  1599.93 25.276  400.663 3.1707 399.891 3.1603 0.7717896      4.476729  
1 1 1 5  15 2  o 230.956 1.3234 533.345 6.1111  527.753 8.5170  539.279 8.7735  229.709 1.8539 232.203 1.8892 -2.494095      2.646862  
1 1 1 5  15 3  o 295.947 1.6720 876.059 9.8958  879.835 14.075  872.367 13.916  296.577 2.3729 295.316 2.3561 1.260620       3.343931  
1 1 1 5  15 4  o 50.615  0.6706 25.576  0.6742  25.250  0.9000  25.993  1.0178  50.248  0.8956 50.982  0.9982 -0.7337799     1.341105  
1 1 1 5  15 5  o 58.570  0.6446 34.587  0.7465  32.145  1.1202  36.537  1.0011  56.695  0.9879 60.444  0.8281 -3.748917      1.289122  
1 1 1 5  15 6  o 222.705 1.2822 496.067 5.7110  496.464 8.0870  495.671 8.0663  222.794 1.8149 222.616 1.8117 0.1779022      2.564390  
1 1 1 5  15 7  o 359.998 2.0212 1296.58 14.553  1294.27 20.516  1298.93 20.645  359.675 2.8521 360.321 2.8648 -0.6461182     4.042452  
1 1 1 5  15 8  o 139.778 0.9482 195.130 2.6088  193.892 3.3951  196.914 4.0765  139.239 1.2191 140.317 1.4526 -1.078217      1.896399  
1 1 1 5  15 9  o 474.561 2.7301 2256.54 25.149  2264.07 31.957  2244.29 40.762  475.655 3.3592 473.467 4.3047 2.188293       5.460292  
1 1 1 5  15 10 o 225.573 1.3482 507.731 5.8548  504.480 7.3331  513.447 9.7239  224.586 1.6326 226.559 2.1460 -1.972488      2.696412  
1 1 1 5  15 11 o 367.304 2.2218 1352.53 16.239  1375.49 21.991  1325.00 24.081  370.753 2.9657 363.855 3.3091 6.898010       4.443617  
1 1 1 5  15 12 o 69.733  1.0206 0.0000  0.0000  ?       ?       48.632  1.4234  ?       ?      69.733  1.0206 ?              ?         
1 1 1 5  15 13 o 117.357 0.8989 137.733 2.1096  136.513 2.9589  138.995 3.0086  116.829 1.2663 117.886 1.2761 -1.057121      1.797766  
1 1 1 5  15 14 o 131.888 1.0589 173.086 2.5935  171.584 3.1255  176.408 4.6472  130.980 1.1931 132.796 1.7497 -1.816330      2.117799  
1 1 1 5  15 15 o 135.660 1.0251 185.685 2.5303  188.002 3.0176  180.200 4.6437  137.104 1.1005 134.215 1.7299 2.888687       2.050291  
1 1 1 5  15 16 o 132.167 1.0169 174.804 2.4073  174.895 2.8326  174.568 4.5677  132.237 1.0710 132.097 1.7289 0.1403046      2.033789  
1 1 1 5  15 17 o 46.658  0.8472 21.065  0.6842  20.398  0.7840  23.197  1.4015  45.161  0.8679 48.155  1.4552 -2.993637      1.694387  
1 1 1 5  15 18 o 83.310  0.7356 69.245  1.2122  68.273  1.5945  70.576  1.8658  82.620  0.9649 84.000  1.1106 -1.379753      1.471260  
1 1 1 5  15 19 o 209.472 1.5293 435.678 5.9352  429.875 7.1310  448.760 10.707  207.263 1.7203 211.682 2.5290 -4.418869      3.058669  
1 1 1 5  15 20 o 60.992  0.6816 37.185  0.8056  37.106  1.0194  37.316  1.3145  60.909  0.8369 61.076  1.0761 -0.1677284     1.363197  
1 1 1 5  15 21 o 113.195 0.9483 126.678 1.8850  125.050 2.1856  131.406 3.7247  111.808 0.9774 114.582 1.6254 -2.773918      1.896595  
1 1 1 5  15 22 o 36.882  0.8160 13.361  0.5847  12.626  0.7347  14.630  0.9655  35.526  1.0341 38.238  1.2624 -2.711761      1.631908  
1 1 1 5  15 23 o 36.826  0.8583 13.586  0.6213  13.656  0.8086  13.486  0.9710  36.943  1.0943 36.708  1.3226 0.2349663      1.716658  
1 1 1 5  15 24 o 150.938 0.9858 228.361 2.8927  229.308 3.6855  226.842 4.6684  151.366 1.2174 150.511 1.5509 0.8553772      1.971625  
1 1 1 5  15 25 o 28.508  1.0049 8.0642  0.5570  7.8363  0.7046  8.4441  0.9097  27.980  1.2591 29.037  1.5664 -1.057045      2.009745  
1 1 1 5  15 26 o 58.515  0.6956 34.263  0.8141  33.811  1.1506  34.715  1.1519  58.129  0.9897 58.902  0.9778 -0.7732239     1.391292  
1 1 1 5  15 27 o 16.865  1.5630 2.8538  0.5270  2.7346  0.7386  2.9775  0.7521  16.505  2.2374 17.224  2.1831 -0.7188721     3.126039  
1 1 1 5  15 28 o 123.243 1.3540 151.863 2.9256  151.374 3.3974  153.266 5.7547  122.943 1.3817 123.543 2.3290 -0.5989838     2.708036  
1 1 1 5  15 29 o 86.296  0.8413 74.455  1.4496  76.308  2.1216  72.832  1.9852  87.299  1.2151 85.292  1.1638 2.007469       1.682531  
1 1 1 5  15 30 o 20.261  1.6551 4.0488  0.6468  4.4107  1.0868  3.8503  0.8048  20.937  2.5953 19.584  2.0547 1.352703       3.310222  
1 1 1 5  15 31 o 49.180  0.7996 24.171  0.7853  25.119  1.1503  23.343  1.0746  50.080  1.1485 48.280  1.1129 1.800064       1.599246  
1 1 1 5  15 32 o 53.365  0.8265 28.542  0.8766  28.417  1.3137  28.642  1.1769  53.254  1.2334 53.476  1.1004 -0.2213402     1.652920  
1 1 1 5  15 33 o 41.759  0.8847 17.747  0.7188  16.237  1.1304  18.772  0.9314  40.232  1.4049 43.286  1.0758 -3.054234      1.769470  
1 1 1 5  15 34 o 44.112  0.8609 19.274  0.7380  20.520  1.2113  18.538  0.9306  45.218  1.3393 43.006  1.0819 2.212067       1.721763  
1 1 1 5  15 35 o 9.1934  2.3672 0.7248  0.5614  0.5132  0.9105  0.8545  0.7131  8.9509  3.5043 9.4358  3.1836 -0.4848537     4.734470  
1 1 1 5  15 36 o 49.373  0.9568 24.606  0.8616  24.309  1.5807  24.731  1.0276  49.101  1.6097 49.645  1.0350 -0.5443268     1.913689  
1 1 1 5  15 37 o 17.930  2.1389 3.7792  0.6570  2.4880  1.1527  4.4003  0.7995  15.041  3.8227 20.819  1.9202 -5.777775      4.277836  
1 1 1 5  15 38 o 26.305  1.1618 6.9030  0.5944  7.4991  0.9765  6.5521  0.7492  27.157  1.7979 25.454  1.4718 1.702839       2.323522  
1 1 1 5  15 39 o 18.237  1.5874 3.2271  0.5578  4.7826  0.9259  2.3407  0.6989  21.486  2.1546 14.987  2.3318 6.499194       3.174843  
1 1 1 5  15 40 o 11.062  2.3233 1.3239  0.5418  1.6680  0.8743  1.1095  0.6903  12.084  3.4475 10.040  3.1154 2.044259       4.646626  
1 1 1 5  15 41 o 15.622  1.8584 2.6338  0.5531  2.7543  0.8891  2.5578  0.7064  15.680  2.9435 15.564  2.2695 0.1166029      3.716806  
1 1 1 5  15 42 o 12.831  2.1219 2.0637  0.5620  1.1931  0.8947  2.6310  0.7222  10.081  3.5551 15.581  2.3175 -5.500463      4.243737  
1 1 1 5  15 43 o 18.212  1.6525 3.6758  0.5813  3.5244  0.9358  3.7709  0.7418  17.668  2.6483 18.756  1.9774 -1.087696      3.305101  
1 1 1 5  15 44 o 8.5139  2.4057 0.6325  0.6551  1.2439  0.9347  0.0421  0.9185  9.9220  3.6201 7.1058  3.1693 2.816145       4.811402  
1 1 1 5  15 45 o 20.398  3.1276 6.2299  1.2369  5.8726  1.6782  6.6548  1.8302  19.868  4.3430 20.928  4.5018 -1.059523      6.255238  
1 1 1 5  15 46 o 13.748  2.2501 2.5225  0.5909  2.6335  0.9757  2.4583  0.7425  13.501  3.5616 13.996  2.7507 -0.4950981     4.500167  
1 1 1 5  16 0  o 175.617 1.4702 308.499 5.1630  308.499 5.1630  308.499 5.1630  175.617 1.4702 175.617 1.4702 0.000000       0.000000  
1 1 1 5  16 1  o 242.578 1.3881 588.561 6.7342  589.949 9.5544  587.191 9.4930  242.862 1.9670 242.294 1.9590 0.5681915      2.776121  
1 1 1 5  16 2  o 301.056 1.7017 906.636 10.246  904.883 14.448  908.411 14.532  300.763 2.4019 301.348 2.4111 -0.5852966     3.403344  
1 1 1 5  16 3  f 36.388  0.6657 13.223  0.4835  14.446  0.6969  12.089  0.6714  38.007  0.9168 34.768  0.9655 3.238541       1.331419  
1 1 1 5  16 4  o 144.220 0.8863 207.966 2.5560  210.244 3.6584  205.793 3.5725  144.991 1.2616 143.449 1.2452 1.542603       1.772627  
1 1 1 5  16 5  o 124.026 0.7941 153.718 1.9682  150.984 2.7220  156.713 2.8492  122.871 1.1077 125.180 1.1381 -2.309143      1.588119  
1 1 1 5  16 6  o 287.458 1.6303 826.567 9.3726  823.787 13.194  829.398 13.317  286.970 2.2989 287.945 2.3124 -0.9750366     3.260632  
1 1 1 5  16 7  o 283.332 1.6090 802.923 9.1161  796.969 12.758  809.133 13.030  282.260 2.2600 284.405 2.2908 -2.144745      3.217992  
1 1 1 5  16 8  o 189.307 1.2092 358.836 4.5379  355.450 6.8723  361.453 6.0427  188.512 1.8228 190.103 1.5893 -1.590408      2.418359  
1 1 1 5  16 9  o 82.343  0.7205 68.006  1.1740  66.395  1.7838  69.238  1.5594  81.479  1.0946 83.207  0.9371 -1.727509      1.440952  
1 1 1 5  16 10 o 273.871 1.6862 750.339 9.1392  749.819 12.080  751.036 13.976  273.769 2.2063 273.972 2.5506 -0.2023621     3.372371  
1 1 1 5  16 11 o 329.314 2.4145 1083.13 15.487  1097.36 24.992  1074.26 19.732  331.022 3.7749 327.607 3.0116 3.415253       4.829056  
1 1 1 5  16 12 o 149.961 1.1619 221.755 3.1789  217.312 3.7683  232.720 5.9198  147.402 1.2782 152.520 1.9407 -5.118378      2.323817  
1 1 1 5  16 13 o 99.923  0.8580 101.579 1.5607  104.134 1.8683  95.679  2.8392  102.041 0.9155 97.804  1.4515 4.237144       1.716063  
1 1 1 5  16 14 o 216.415 1.4867 472.235 5.8867  477.707 7.0474  459.603 10.707  218.529 1.6125 214.300 2.4981 4.229797       2.973339  
1 1 1 5  16 15 o 108.861 0.9383 113.008 1.7026  108.839 1.9160  128.653 3.7120  104.320 0.9183 113.403 1.6366 -9.083168      1.876685  
1 1 1 5  16 16 o 144.153 0.9332 207.783 2.6032  207.551 3.2883  208.171 4.2606  144.051 1.1414 144.255 1.4768 -0.2042084     1.866437  
1 1 1 5  16 17 o 108.790 0.7793 118.419 1.6411  118.531 2.0749  118.231 2.6818  108.862 0.9530 108.718 1.2334 0.1444092      1.558668  
1 1 1 5  16 18 o 139.172 1.1020 193.525 2.8742  193.010 3.4972  194.595 5.0454  138.902 1.2589 139.443 1.8091 -0.5410309     2.204007  
1 1 1 5  16 19 o 49.241  0.9482 23.750  0.9126  22.028  1.1559  26.600  1.4870  46.923  1.2317 51.559  1.4421 -4.636116      1.896497  
1 1 1 5  16 20 o 60.045  0.7834 35.657  0.8413  35.162  0.9856  36.987  1.6151  59.291  0.8312 60.799  1.3282 -1.508472      1.566859  
1 1 1 5  16 21 f 25.898  1.0316 6.7137  0.5148  6.7168  0.6467  6.7083  0.8506  25.909  1.2480 25.887  1.6429 0.2188492E-01  2.063133  
1 1 1 5  16 22 o 88.284  0.8348 80.053  1.3634  83.766  1.6623  72.422  2.3832  91.506  0.9083 85.062  1.4008 6.444168       1.669542  
1 1 1 5  16 23 o 119.381 0.8841 142.521 2.0897  141.784 2.7629  143.506 3.1946  119.028 1.1606 119.734 1.3340 -0.7061691     1.768233  
1 1 1 5  16 24 o 11.839  1.9972 1.5368  0.4842  1.9609  0.6178  0.8616  0.7795  13.983  2.2092 9.6947  3.3279 4.287889       3.994465  
1 1 1 5  16 25 o 31.088  0.9445 9.6977  0.5725  9.7767  0.7337  9.5746  0.9153  31.254  1.1737 30.921  1.4800 0.3327141      1.888947  
1 1 1 5  16 26 o 56.948  0.7431 32.175  0.8201  31.354  1.0324  33.580  1.3501  55.977  0.9222 57.919  1.1655 -1.942081      1.486202  
1 1 1 5  16 27 o 59.414  1.1088 34.096  1.1543  32.815  1.3294  38.020  2.3267  57.254  1.1609 61.574  1.8893 -4.319935      2.217506  
1 1 1 5  16 28 o 52.862  0.9328 27.970  0.9712  27.912  1.2672  28.053  1.5120  52.801  1.2000 52.922  1.4285 -0.1205139     1.865644  
1 1 1 5  16 29 f 49.167  0.8407 24.207  0.8157  24.199  1.2603  24.213  1.0699  49.155  1.2820 49.179  1.0878 -0.2462769E-01 1.681309  
1 1 1 5  16 30 o 75.168  0.8814 57.059  1.2677  55.003  2.1083  58.224  1.5866  74.078  1.4230 76.257  1.0403 -2.179047      1.762706  
1 1 1 5  16 31 o 21.648  1.3682 4.7328  0.5878  4.0761  0.8336  5.3825  0.8291  20.139  2.0695 23.157  1.7902 -3.017855      2.736382  
1 1 1 5  16 32 o 28.351  1.1260 8.0655  0.6346  9.2958  0.9157  6.9284  0.8803  30.436  1.5042 26.265  1.6758 4.170971       2.251910  
1 1 1 5  16 33 o 89.358  0.7767 80.009  1.3878  80.748  1.9876  79.305  1.9386  89.759  1.1072 88.957  1.0896 0.8028030      1.553449  
1 1 1 5  16 34 o 9.2607  2.3673 0.7241  0.5681  0.9162  0.8091  0.5373  0.7980  9.8688  3.3903 8.6526  3.3048 1.216188       4.734509  
1 1 1 5  16 35 o 17.918  1.8485 3.3769  0.5962  5.3487  0.8881  1.7589  0.8045  23.005  1.9301 12.831  3.1532 10.17450       3.696994  
1 1 1 5  16 36 o 16.848  2.0703 2.9882  0.6779  2.7725  0.9893  3.1790  0.9306  16.094  3.1869 17.601  2.6436 -1.507055      4.140673  
1 1 1 5  16 37 o 30.409  1.1453 9.3219  0.6939  8.9660  0.9345  9.7593  1.0360  29.776  1.5692 31.042  1.6687 -1.266567      2.290628  
1 1 1 5  16 38 f 18.503  1.5484 3.5404  0.5700  3.1148  0.8012  3.9765  0.8110  17.342  2.3101 19.663  2.0623 -2.321545      3.096720  
1 1 1 5  16 39 o 6.4159  2.0351 -0.2754 0.5445  -0.4540 0.7557  -0.0825 0.7854  6.0012  2.7530 6.8306  2.9979 -0.8293653     4.070191  
1 1 1 5  16 40 o 30.527  1.0738 9.5288  0.6548  9.5537  0.9046  9.5013  0.9489  30.586  1.4789 30.467  1.5573 0.1185341      2.147624  
1 1 1 5  16 41 o 24.432  1.2754 6.2272  0.6230  6.0874  0.8660  6.3771  0.8968  24.155  1.7927 24.710  1.8147 -0.5554123     2.550821  
1 1 1 5  16 42 o 19.625  1.5217 4.1273  0.5939  4.7127  0.8576  3.5878  0.8233  21.029  2.0390 18.221  2.2593 2.808079       3.043318  
1 1 1 5  16 43 o 7.6124  2.2362 0.3771  0.5735  0.0362  0.8107  0.7186  0.8114  6.8137  3.0137 8.4110  3.3045 -1.597273      4.472356  
1 1 1 5  16 44 o 12.348  2.9446 2.4646  1.0215  3.5350  1.3101  0.8043  1.6316  15.428  4.1533 9.2674  4.1754 6.160666       5.889300  
1 1 1 5  16 45 o 5.6476  1.9456 -0.9704 0.6523  -0.8102 1.1255  -1.0514 0.8004  6.3013  3.0331 4.9938  2.4377 1.307462       3.891248  
1 1 1 5  16 46 o 17.104  1.9494 3.6515  0.6486  4.2695  0.9893  3.1857  0.8589  18.496  2.6744 15.712  2.8371 2.784243       3.898882  
1 1 1 5  17 0  o 61.684  0.8554 38.071  1.0549  38.071  1.0549  38.071  1.0549  61.684  0.8554 61.684  0.8554 -0.000000      0.000000  
1 1 1 5  17 1  o 205.818 1.1989 423.672 4.9350  422.133 6.9409  425.245 7.0181  205.440 1.6893 206.196 1.7018 -0.7556305     2.397867  
1 1 1 5  17 2  o 111.145 0.7420 123.313 1.6467  127.327 2.4125  119.812 2.2533  112.835 1.0690 109.455 1.0293 3.380173       1.484043  
1 1 1 5  17 3  o 208.621 1.2144 435.311 5.0671  435.429 7.1669  435.194 7.1650  208.649 1.7174 208.593 1.7175 0.5642700E-01  2.428840  
1 1 1 5  17 4  o 121.804 0.7901 147.865 1.9185  142.434 2.5926  154.438 2.8522  119.341 1.0862 124.268 1.1476 -4.926804      1.580130  
1 1 1 5  17 5  o 122.686 0.8705 150.169 2.0999  152.505 3.2977  148.577 2.7234  123.485 1.3353 121.887 1.1172 1.598328       1.740982  
1 1 1 5  17 6  o 94.537  0.8007 89.391  1.5137  87.629  2.1415  91.150  2.1400  93.606  1.1439 95.468  1.1208 -1.861961      1.601456  
1 1 1 5  17 7  o 275.521 1.6967 760.144 9.2684  754.428 14.038  764.561 12.341  274.593 2.5561 276.449 2.2320 -1.856110      3.393439  
1 1 1 5  17 8  o 86.810  0.7912 75.172  1.3717  71.530  1.8810  79.309  2.0047  84.571  1.1121 89.050  1.1256 -4.479599      1.582333  
1 1 1 5  17 9  o 275.223 1.7045 756.296 9.2409  748.589 12.037  767.357 14.421  273.534 2.2003 276.913 2.6038 -3.379364      3.408991  
1 1 1 5  17 10 o 150.391 1.2178 226.021 3.5675  225.255 4.5513  227.242 5.7450  150.066 1.5164 150.715 1.9059 -0.6495514     2.435589  
1 1 1 5  17 11 o 80.499  0.8833 64.796  1.3770  64.745  1.7416  64.880  2.2490  80.459  1.0823 80.540  1.3962 -0.8049774E-01 1.766546  
1 1 1 5  17 12 o 129.184 0.8572 167.263 2.1485  168.370 2.7301  165.463 3.4820  129.749 1.0521 128.618 1.3536 1.130432       1.714415  
1 1 1 5  17 13 o 134.248 0.8853 179.825 2.2883  178.652 2.8664  181.886 3.7997  133.650 1.0724 134.846 1.4089 -1.196442      1.770568  
1 1 1 5  17 14 o 124.906 0.9406 156.060 2.3497  156.813 3.3234  155.307 3.3224  125.208 1.3271 124.605 1.3332 0.6031647      1.881151  
1 1 1 5  17 15 o 125.239 0.8442 157.240 2.0558  158.411 2.6219  155.371 3.3122  125.849 1.0417 124.628 1.3288 1.220947       1.688454  
1 1 1 5  17 16 o 49.969  0.6942 25.121  0.6714  25.578  0.8528  24.377  1.0890  50.570  0.8432 49.367  1.1030 1.203972       1.388381  
1 1 1 5  17 17 f 125.636 1.0250 158.876 2.4419  160.962 3.0184  154.922 4.1543  126.848 1.1898 124.424 1.6694 2.424446       2.049996  
1 1 1 5  17 18 o 55.727  0.8535 30.688  0.8795  30.091  1.0534  32.062  1.5976  54.848  0.9603 56.606  1.4111 -1.758743      1.706917  
1 1 1 5  17 19 o 165.667 1.0452 275.698 3.3810  279.576 4.3508  269.785 5.3719  167.157 1.3014 164.177 1.6360 2.980515       2.090497  
1 1 1 5  17 20 o 100.136 0.8888 100.839 1.5965  101.488 1.8832  99.181  3.0102  100.725 0.9348 99.547  1.5120 1.177895       1.777631  
1 1 1 5  17 21 o 47.047  0.8325 21.218  0.7332  19.673  0.8782  24.771  1.3318  44.343  0.9903 49.750  1.3385 -5.406334      1.664961  
1 1 1 5  17 22 o 109.641 0.8093 119.584 1.7031  117.805 2.1204  122.819 2.8591  108.509 0.9771 110.772 1.2905 -2.262878      1.618666  
1 1 1 5  17 23 o 26.685  1.0279 7.1970  0.5277  7.3860  0.6659  6.8780  0.8650  27.165  1.2256 26.204  1.6505 0.9604034      2.055829  
1 1 1 5  17 24 o 94.142  0.7597 88.522  1.3873  88.002  1.7569  89.384  2.2611  93.783  0.9367 94.500  1.1963 -0.7166824     1.519410  
1 1 1 5  17 25 o 48.893  0.7658 23.840  0.7282  23.569  0.9248  24.283  1.1814  48.532  0.9528 49.253  1.1993 -0.7207031     1.531698  
1 1 1 5  17 26 o 75.920  1.0666 57.415  1.3301  57.170  1.4996  58.318  2.8803  75.581  0.9921 76.258  1.8885 -0.6771851     2.133230  
1 1 1 5  17 27 o 62.885  1.1185 40.438  1.2609  41.523  1.4948  37.761  2.3472  64.405  1.1605 61.364  1.9125 3.041496       2.237091  
1 1 1 5  17 28 o 65.689  0.7188 43.179  0.9443  43.984  1.3494  42.407  1.3218  66.288  1.0179 65.089  1.0153 1.198578       1.437699  
1 1 1 5  17 29 o 28.257  1.2807 7.8349  0.6962  8.6490  1.1802  7.4005  0.8622  29.347  2.0108 27.168  1.5867 2.178879       2.561469  
1 1 1 5  17 30 o 89.613  0.8104 80.246  1.4394  81.723  2.1960  79.133  1.9060  90.326  1.2156 88.899  1.0720 1.426735       1.620770  
1 1 1 5  17 31 o 23.084  1.3282 5.3632  0.6111  5.9314  0.8705  4.8111  0.8580  24.296  1.7914 21.872  1.9615 2.424688       2.656401  
1 1 1 5  17 32 o 23.775  1.2950 5.6959  0.6145  5.3412  0.8765  6.0388  0.8617  23.040  1.9020 24.510  1.7578 -1.469547      2.589920  
1 1 1 5  17 33 o 26.453  1.1977 7.0321  0.6328  7.5571  0.9093  6.5388  0.8814  27.413  1.6584 25.493  1.7286 1.919838       2.395497  
1 1 1 5  17 34 o 32.581  1.0208 10.672  0.6651  10.583  0.9443  10.759  0.9370  32.446  1.4552 32.716  1.4320 -0.2704468     2.041629  
1 1 1 5  17 35 f 29.710  1.0806 8.8999  0.6419  8.6612  0.9098  9.1364  0.9057  29.310  1.5520 30.111  1.5039 -0.8008633     2.161131  
1 1 1 5  17 36 o 12.910  2.3321 1.8173  0.6573  0.7820  0.9465  2.7819  0.9136  9.6666  3.6239 16.154  2.9364 -6.486963      4.664177  
1 1 1 5  17 37 o 21.399  1.3922 4.6831  0.5950  4.4124  0.8430  4.9517  0.8398  20.768  2.0297 22.030  1.9061 -1.261869      2.784394  
1 1 1 5  17 38 o 36.505  0.9513 13.516  0.6944  13.841  0.9857  13.196  0.9785  36.945  1.3340 36.064  1.3566 0.8805580      1.902622  
1 1 1 5  17 39 o 10.339  2.2692 1.1550  0.5482  1.6580  0.7687  0.6345  0.7820  12.112  3.1456 8.5650  3.2714 3.547482       4.538390  
1 1 1 5  17 40 o 9.4057  2.2768 0.8786  0.5546  1.4449  0.7826  0.3072  0.7861  11.198  3.2834 7.6129  3.1550 3.585562       4.553563  
1 1 1 5  17 41 f 12.411  2.2228 1.8553  0.5698  1.2808  0.8088  2.4214  0.8028  10.348  3.3905 14.474  2.8755 -4.126649      4.445647  
1 1 1 5  17 42 o 11.119  2.3561 1.5504  0.5703  1.7358  0.7856  1.3439  0.8291  11.848  3.2282 10.391  3.4328 1.457532       4.712246  
1 1 1 5  17 43 o 8.3605  2.3413 -0.0824 0.6506  -1.1038 0.8020  1.8830  1.1125  5.0817  2.4730 11.639  3.9764 -6.557540      4.682664  
1 1 1 5  17 44 f 11.091  3.0188 1.5435  0.9576  3.3176  1.6097  0.5718  1.1913  13.768  4.7769 8.4131  3.6924 5.355041       6.037610  
1 1 1 5  17 45 o 16.790  2.1163 3.8184  0.6554  4.8436  0.8728  2.4922  0.9926  20.615  2.1168 12.964  3.6653 7.651085       4.232659  
1 1 1 5  18 0  o 211.728 1.7457 448.434 7.3910  448.434 7.3910  448.434 7.3910  211.728 1.7457 211.728 1.7457 -0.000000      0.000000  
1 1 1 5  18 1  o 232.778 1.3442 542.013 6.2579  543.214 8.8788  540.828 8.8214  233.034 1.9050 232.522 1.8969 0.5120850      2.688383  
1 1 1 5  18 2  o 178.207 1.1566 316.614 4.0508  323.164 6.3785  312.187 5.2441  179.743 1.7743 176.671 1.4842 3.072083       2.313219  
1 1 1 5  18 3  o 198.818 1.2666 395.138 4.9731  397.050 7.6740  393.755 6.5298  199.228 1.9259 198.408 1.6456 0.8194733      2.533189  
1 1 1 5  18 4  o 207.986 1.3203 431.821 5.4081  437.834 8.4451  427.642 7.0413  209.204 2.0184 206.767 1.7027 2.437943       2.640680  
1 1 1 5  18 5  o 222.122 1.3990 493.202 6.1372  491.212 8.0583  495.951 9.4700  221.596 1.8183 222.649 2.1267 -1.052689      2.798000  
1 1 1 5  18 6  o 196.908 1.2595 387.585 4.8977  386.145 6.4304  389.574 7.5584  196.478 1.6364 197.338 1.9151 -0.8600159     2.519010  
1 1 1 5  18 7  o 284.941 1.7593 811.190 9.8843  804.964 12.914  819.996 15.359  283.638 2.2765 286.243 2.6828 -2.604614      3.518519  
1 1 1 5  18 8  o 260.611 1.6201 678.912 8.3333  675.527 10.921  683.632 12.893  259.846 2.1014 261.376 2.4664 -1.530212      3.240251  
1 1 1 5  18 9  o 247.778 1.6473 614.204 8.1614  619.614 11.681  609.044 11.408  248.843 2.3470 246.714 2.3120 2.129410       3.294510  
1 1 1 5  18 10 o 73.090  0.7528 53.400  1.1000  54.519  1.5817  52.351  1.5310  73.832  1.0711 72.349  1.0580 1.482605       1.505575  
1 1 1 5  18 11 o 95.881  0.7092 91.933  1.3598  92.788  1.9384  91.104  1.9081  96.320  1.0062 95.442  0.9996 0.8777771      1.418339  
1 1 1 5  18 12 o 16.090  1.4464 2.4655  0.4534  2.0429  0.5686  3.2033  0.7514  14.289  1.9898 17.892  2.0998 -3.602782      2.892875  
1 1 1 5  18 13 o 64.869  0.6819 42.235  0.8756  43.194  1.1654  40.993  1.3267  65.718  0.8867 64.020  1.0362 1.697754       1.363802  
1 1 1 5  18 14 o 144.487 0.9341 209.262 2.6226  210.654 3.3405  207.027 4.2341  145.120 1.1509 143.854 1.4717 1.266663       1.868299  
1 1 1 5  18 15 o 128.754 0.8628 166.220 2.1594  167.497 2.7530  164.177 3.4815  129.404 1.0637 128.104 1.3589 1.299561       1.725689  
1 1 1 5  18 16 o 198.850 1.2723 396.176 5.0213  399.162 6.7135  392.384 7.5649  199.713 1.6808 197.987 1.9105 1.725540       2.544585  
1 1 1 5  18 17 o 76.215  0.8488 57.981  1.2040  57.752  1.4553  58.479  2.1432  75.984  0.9576 76.447  1.4018 -0.4634628     1.697656  
1 1 1 5  18 18 o 187.907 1.3572 350.148 4.4971  346.420 5.2291  360.738 8.8131  186.060 1.4052 189.754 2.3222 -3.694199      2.714307  
1 1 1 5  18 19 o 146.296 0.9578 214.442 2.7180  215.259 3.4501  213.105 4.4128  146.677 1.1761 145.916 1.5121 0.7614441      1.915632  
1 1 1 5  18 20 o 92.443  0.7405 85.553  1.3253  85.702  1.6766  85.306  2.1638  92.557  0.9057 92.330  1.1718 0.2264633      1.481010  
1 1 1 5  18 21 o 64.560  0.6993 41.605  0.8732  41.320  1.1006  42.087  1.4342  64.267  0.8563 64.852  1.1057 -0.5849533     1.398530  
1 1 1 5  18 22 o 78.224  0.7122 61.142  1.0785  60.890  1.3622  61.567  1.7654  78.014  0.8731 78.434  1.1254 -0.4206314     1.424366  
1 1 1 5  18 23 o 21.201  1.2588 4.4617  0.5183  4.3341  0.6542  4.6767  0.8493  20.802  1.5725 21.599  1.9660 -0.7968750     2.517542  
1 1 1 5  18 24 o 35.546  0.8864 12.782  0.6097  13.206  0.7772  12.104  0.9830  36.325  1.0698 34.767  1.4137 1.558048       1.772899  
1 1 1 5  18 25 o 124.632 1.3298 152.278 2.6072  150.178 2.8899  161.465 6.0442  122.479 1.1797 126.784 2.3837 -4.304039      2.659621  
1 1 1 5  18 26 o 36.235  1.3451 13.225  0.8608  13.294  1.0059  13.038  1.6641  36.434  1.3804 36.035  2.3090 0.3988495      2.690157  
1 1 1 5  18 27 o 60.348  0.8908 36.496  1.0316  36.555  1.2892  36.391  1.7199  60.428  1.0667 60.267  1.4269 0.1608734      1.781517  
1 1 1 5  18 28 f 16.026  1.9452 2.6393  0.6002  2.5681  0.9233  2.6914  0.7899  15.693  3.0506 16.358  2.4143 -0.6654024     3.890335  
1 1 1 5  18 29 o 75.382  0.9412 57.144  1.4052  55.380  2.1228  58.519  1.8748  74.332  1.4279 76.433  1.2264 -2.100700      1.882319  
1 1 1 5  18 30 o 136.432 0.9188 186.577 2.5071  185.839 3.5338  187.325 3.5576  136.161 1.2977 136.703 1.3012 -0.5423889     1.837678  
1 1 1 5  18 31 o 24.883  1.2568 6.2310  0.6234  5.6023  0.8755  6.8774  0.8878  23.603  1.8546 26.163  1.6966 -2.560341      2.513581  
1 1 1 5  18 32 o 44.633  0.8449 19.978  0.7541  19.982  1.0749  19.974  1.0583  44.636  1.2040 44.629  1.1857 0.6778717E-02  1.689843  
1 1 1 5  18 33 o 34.989  0.9600 12.282  0.6715  12.666  0.9677  11.926  0.9326  35.515  1.3624 34.463  1.3530 1.052311       1.920086  
1 1 1 5  18 34 o 37.469  0.9276 14.115  0.6950  13.724  0.9798  14.512  0.9860  36.943  1.3261 37.994  1.2976 -1.050388      1.855285  
1 1 1 5  18 35 o 54.232  0.7931 29.544  0.8599  30.169  1.2362  28.958  1.1969  54.786  1.1282 53.678  1.1149 1.108063       1.586116  
1 1 1 5  18 36 o 19.382  1.7533 3.9312  0.6648  3.0559  0.9495  4.7726  0.9310  17.162  2.7664 21.602  2.1549 -4.439629      3.506650  
1 1 1 5  18 37 o 40.561  0.8887 16.638  0.7208  16.198  1.0119  17.092  1.0271  40.013  1.2644 41.108  1.2493 -1.094505      1.777490  
1 1 1 5  18 38 o 20.385  1.4213 4.3005  0.5795  4.2775  0.8200  4.3234  0.8189  20.329  2.0169 20.442  2.0031 -0.1135941     2.842579  
1 1 1 5  18 39 o 13.097  2.0911 1.9115  0.5572  1.2494  0.7779  2.6089  0.7984  10.545  3.3144 15.650  2.5507 -5.105191      4.182294  
1 1 1 5  18 40 f 8.6996  2.3096 0.7596  0.5469  0.8713  0.7742  0.6483  0.7728  9.0420  3.2950 8.3573  3.2373 0.6846924      4.619231  
1 1 1 5  18 41 o 9.3754  2.3586 0.9893  0.5602  1.1753  0.8003  0.8106  0.7845  9.9660  3.3726 8.7847  3.2980 1.181365       4.717129  
1 1 1 5  18 42 o 14.341  2.2366 2.5121  0.6188  2.5049  0.8138  2.5220  0.9528  14.529  2.9034 14.154  3.4029 0.3749599      4.473164  
1 1 1 5  18 43 o 13.020  2.7322 2.7209  0.9875  4.1024  1.2465  0.3924  1.6183  17.312  3.7075 8.7277  4.0142 8.584429       5.464387  
1 1 1 5  18 44 o 10.344  2.8655 1.0736  0.7439  3.3821  1.6206  0.4574  0.8373  13.284  4.7746 7.4042  3.1700 5.880095       5.731091  
1 1 1 5  18 45 o 6.4797  2.0094 -0.2080 0.5640  -1.2500 0.7783  0.9438  0.8183  4.6333  2.2889 8.3261  3.3034 -3.692842      4.018875  
1 1 1 5  19 0  o 188.721 1.8385 356.323 6.9380  356.323 6.9380  356.323 6.9380  188.721 1.8385 188.721 1.8385 0.000000       0.000000  
1 1 1 5  19 1  o 178.630 1.2419 318.952 4.4336  313.363 6.1303  325.082 6.4198  176.991 1.7318 180.269 1.7806 -3.277649      2.483896  
1 1 1 5  19 2  o 108.980 0.9454 118.773 1.9181  118.744 2.3215  118.834 3.4052  108.963 1.0652 108.996 1.5621 -0.3319550E-01 1.890739  
1 1 1 5  19 3  o 179.356 1.1614 322.132 4.1296  324.472 5.4984  319.104 6.2545  180.108 1.5264 178.605 1.7509 1.503174       2.322879  
1 1 1 5  19 4  o 222.190 1.3979 494.334 6.1571  497.248 8.1943  490.555 9.3310  222.949 1.8377 221.430 2.1070 1.518463       2.795805  
1 1 1 5  19 5  o 69.510  0.7065 48.400  0.9702  48.839  1.2792  47.807  1.4885  69.881  0.9153 69.138  1.0765 0.7434845      1.413007  
1 1 1 5  19 6  o 191.693 1.1358 367.565 4.3544  366.501 6.1391  368.643 6.1772  191.414 1.6036 191.972 1.6089 -0.5585022     2.271578  
1 1 1 5  19 7  o 296.924 1.8235 882.708 10.726  884.891 14.233  879.839 16.318  297.366 2.3931 296.483 2.7519 0.8837891      3.646923  
1 1 1 5  19 8  o 117.232 0.9113 137.459 2.1365  136.833 3.0094  138.095 3.0338  116.963 1.2865 117.501 1.2910 -0.5378494     1.822526  
1 1 1 5  19 9  o 274.936 1.8169 756.492 9.9887  749.901 13.966  763.395 14.292  273.712 2.5512 276.160 2.5877 -2.447845      3.633805  
1 1 1 5  19 10 o 108.618 0.7590 117.878 1.6475  120.969 2.3876  115.069 2.2762  109.976 1.0855 107.261 1.0610 2.715088       1.517945  
1 1 1 5  19 11 o 200.113 1.1832 400.647 4.7356  400.814 6.6959  400.480 6.6983  200.155 1.6727 200.071 1.6740 0.8346558E-01  2.366458  
1 1 1 5  19 12 o 86.487  0.6880 74.759  1.1894  76.442  1.7156  73.202  1.6505  87.423  0.9812 85.550  0.9646 1.872696       1.375985  
1 1 1 5  19 13 o 149.910 1.0970 224.554 2.9775  224.151 3.5261  225.555 5.5579  149.693 1.1778 150.127 1.8511 -0.4338226     2.193993  
1 1 1 5  19 14 o 117.243 0.8179 136.788 1.8424  134.964 2.2977  140.074 3.0834  116.159 0.9890 118.326 1.3029 -2.167458      1.635797  
1 1 1 5  19 15 o 74.982  0.7206 56.305  1.0737  56.818  1.4421  55.667  1.6082  75.368  0.9567 74.597  1.0779 0.7704391      1.441283  
1 1 1 5  19 16 o 138.949 1.1139 191.969 2.8716  189.897 3.4562  196.588 5.1601  137.767 1.2544 140.130 1.8412 -2.363449      2.227852  
1 1 1 5  19 17 o 111.981 0.9596 121.349 1.8283  117.819 2.0791  133.387 3.8395  108.527 0.9579 115.436 1.6631 -6.909019      1.919197  
1 1 1 5  19 18 o 63.758  0.6881 40.532  0.8470  40.155  1.0642  41.182  1.3988  63.359  0.8398 64.157  1.0902 -0.7980499     1.376141  
1 1 1 5  19 19 o 75.048  0.7010 56.229  1.0156  55.891  1.2769  56.811  1.6753  74.746  0.8542 75.349  1.1117 -0.6023026     1.401957  
1 1 1 5  19 20 o 165.444 1.0582 273.708 3.3800  272.700 4.2532  275.436 5.5685  165.058 1.2884 165.829 1.6790 -0.7712708     2.116345  
1 1 1 5  19 21 o 119.225 0.9745 144.335 2.1283  147.488 2.5572  137.227 3.8392  121.403 1.0532 117.047 1.6400 4.356506       1.949085  
1 1 1 5  19 22 o 73.013  0.7152 53.194  1.0065  52.791  1.2624  53.898  1.6677  72.640  0.8689 73.385  1.1363 -0.7450790     1.430421  
1 1 1 5  19 23 o 48.518  0.7570 23.577  0.7157  23.638  0.9151  23.481  1.1486  48.604  0.9414 48.433  1.1858 0.1708412      1.514026  
1 1 1 5  19 24 o 64.623  1.0491 42.096  1.1185  42.301  1.2660  41.368  2.3876  65.015  0.9736 64.230  1.8586 0.7843933      2.098176  
1 1 1 5  19 25 o 74.449  1.0715 56.405  1.3548  57.220  1.5559  53.852  2.7552  75.613  1.0288 73.285  1.8798 2.327690       2.142930  
1 1 1 5  19 26 o 88.275  0.8109 78.256  1.4254  80.988  1.9479  75.107  2.0914  89.944  1.0828 86.606  1.2075 3.338722       1.621866  
1 1 1 5  19 27 o 133.341 0.9315 178.351 2.4169  179.210 3.0842  176.984 3.8904  133.784 1.1527 132.898 1.4637 0.8853302      1.863061  
1 1 1 5  19 28 o 56.839  0.8891 32.338  1.0100  33.100  1.4602  31.640  1.3985  57.479  1.2702 56.199  1.2443 1.280102       1.778104  
1 1 1 5  19 29 o 100.185 0.7943 100.541 1.5915  100.540 2.2614  100.542 2.2401  100.184 1.1286 100.186 1.1180 -0.2433777E-02 1.588596  
1 1 1 5  19 30 f 38.195  0.9220 14.628  0.7043  14.408  0.9926  14.850  0.9995  37.906  1.3093 38.485  1.2985 -0.5784416     1.844042  
1 1 1 5  19 31 o 51.718  0.7990 26.804  0.8263  25.980  1.1579  27.659  1.1795  50.907  1.1372 52.528  1.1227 -1.620296      1.598045  
1 1 1 5  19 32 o 51.683  0.7972 26.784  0.8240  26.724  1.1711  26.842  1.1596  51.625  1.1342 51.741  1.1206 -0.1160355     1.594439  
1 1 1 5  19 33 o 13.498  2.1505 1.9430  0.5708  2.4323  0.8195  1.4820  0.7955  15.192  2.8022 11.803  3.2629 3.389170       4.301030  
1 1 1 5  19 34 o 24.042  1.2537 5.8586  0.6005  6.4935  0.8540  5.2378  0.8445  25.347  1.6846 22.738  1.8570 2.608366       2.507305  
1 1 1 5  19 35 o 10.507  2.4227 1.0023  0.6344  1.8064  0.9281  0.2971  0.8691  12.863  3.5105 8.1507  3.3399 4.712560       4.845495  
1 1 1 5  19 36 o 16.243  2.0358 2.8426  0.6416  2.4930  0.9238  3.1684  0.8917  15.055  3.1681 17.432  2.5576 -2.377129      4.071610  
1 1 1 5  19 37 o 14.862  1.9350 2.4244  0.5524  3.1372  0.7819  1.7139  0.7806  17.356  2.2524 12.369  3.1469 4.987134       3.869917  
1 1 1 5  19 38 o 18.305  1.5302 3.4971  0.5598  3.3277  0.7807  3.6764  0.8032  17.840  2.1881 18.770  2.1397 -0.9293613     3.060371  
1 1 1 5  19 39 o 18.509  1.5703 3.6449  0.5792  3.9175  0.8105  3.3604  0.8279  19.274  2.1025 17.745  2.3329 1.528809       3.140523  
1 1 1 5  19 40 o 13.778  2.0945 2.2199  0.5604  2.3869  0.7941  2.0543  0.7909  14.372  2.8642 13.183  3.0567 1.188932       4.188903  
1 1 1 5  19 41 o 18.642  1.5979 3.8174  0.5957  3.7578  0.8432  3.8767  0.8416  18.481  2.2812 18.803  2.2380 -0.3224144     3.195715  
1 1 1 5  19 42 o 10.736  2.3202 1.5780  0.6468  2.2568  0.7998  0.2948  1.0996  13.526  3.0318 7.9465  3.5129 5.579215       4.640337  
1 1 1 5  19 43 o 7.1875  2.3205 -0.1578 0.7938  -1.9648 1.5131  0.5283  0.9324  6.4862  3.2011 7.8888  3.3603 -1.402524      4.640966  
1 1 1 5  19 44 o 6.3849  2.0422 0.0255  0.5632  -0.1100 0.8038  0.1562  0.7895  6.1708  2.8343 6.5990  2.9409 -0.4282322     4.084410  
1 1 1 5  20 0  o 34.077  1.3764 11.670  0.9347  11.670  0.9347  11.670  0.9347  34.077  1.3764 34.077  1.3764 0.000000       0.000000  
1 1 1 5  20 1  o 119.053 0.9267 141.665 2.2053  144.611 3.1841  138.950 3.0573  120.241 1.3241 117.865 1.2969 2.376389       1.853427  
1 1 1 5  20 2  o 63.182  0.7130 40.022  0.8943  39.090  1.3411  40.768  1.2001  62.517  1.0726 63.846  0.9398 -1.328842      1.426088  
1 1 1 5  20 3  o 40.532  0.7946 16.329  0.6355  15.836  0.8277  17.037  0.9919  39.791  1.0400 41.272  1.2016 -1.481041      1.589201  
1 1 1 5  20 4  o 171.712 1.1219 295.211 3.8185  296.924 5.0800  292.987 5.7897  172.289 1.4743 171.135 1.6916 1.154297       2.243860  
1 1 1 5  20 5  o 295.216 1.8149 873.109 10.626  878.259 14.165  866.480 16.071  296.231 2.3909 294.201 2.7313 2.030548       3.629880  
1 1 1 5  20 6  o 234.905 1.5754 552.129 7.3999  547.547 10.350  556.921 10.584  233.910 2.2124 235.901 2.2433 -1.991379      3.150740  
1 1 1 5  20 7  o 91.772  0.8121 84.030  1.4877  87.458  2.1877  81.081  2.0290  93.509  1.1698 90.036  1.1268 3.472939       1.624183  
1 1 1 5  20 8  o 123.399 0.8849 151.944 2.1530  154.478 3.3513  150.163 2.8095  124.270 1.3484 122.527 1.1465 1.742676       1.769893  
1 1 1 5  20 9  o 119.944 0.8035 143.858 1.9272  141.894 2.6924  145.922 2.7598  119.105 1.1303 120.784 1.1425 -1.678551      1.607073  
1 1 1 5  20 10 o 154.233 0.9570 237.943 2.9519  236.236 4.1421  239.704 4.2079  153.671 1.3477 154.794 1.3592 -1.123108      1.914096  
1 1 1 5  20 11 o 51.478  0.6701 26.492  0.6897  25.841  0.9627  27.178  0.9886  50.829  0.9470 52.127  0.9482 -1.298500      1.340139  
1 1 1 5  20 12 o 39.219  0.7419 15.379  0.5818  15.002  0.8138  15.773  0.8322  38.727  1.0506 39.710  1.0479 -0.9827423     1.483871  
1 1 1 5  20 13 o 58.169  0.7874 33.651  0.9113  32.047  1.2167  35.700  1.3753  56.600  1.0748 59.737  1.1511 -3.137398      1.574900  
1 1 1 5  20 14 o 69.057  0.8511 46.861  1.0736  45.677  1.2724  49.789  2.0006  67.575  0.9414 70.538  1.4181 -2.963417      1.702173  
1 1 1 5  20 15 o 137.377 1.0907 190.608 2.8626  194.916 3.5776  182.941 4.7724  139.572 1.2816 135.182 1.7652 4.389938       2.181379  
1 1 1 5  20 16 o 21.567  1.5332 5.1819  0.5452  5.7001  0.6347  3.7236  1.0648  23.867  1.3297 19.268  2.7631 4.598776       3.066385  
1 1 1 5  20 17 o 64.847  0.8167 42.737  0.9381  43.527  1.1016  40.653  1.7894  65.964  0.8350 63.730  1.4039 2.233768       1.633416  
1 1 1 5  20 18 o 91.452  0.7378 83.974  1.3120  84.946  1.6753  82.433  2.1101  92.145  0.9090 90.759  1.1625 1.386223       1.475682  
1 1 1 5  20 19 o 91.869  0.7447 84.768  1.3304  85.827  1.6996  83.092  2.1379  92.620  0.9175 91.118  1.1732 1.501953       1.489344  
1 1 1 5  20 20 o 51.482  0.7342 26.323  0.7252  25.833  0.9018  27.220  1.2202  50.813  0.8874 52.150  1.1698 -1.337166      1.468324  
1 1 1 5  20 21 o 83.286  0.7385 68.961  1.1820  67.812  1.4735  71.034  1.9796  82.327  0.8949 84.245  1.1749 -1.917496      1.476909  
1 1 1 5  20 22 o 26.716  1.2563 7.2813  0.6251  7.5187  0.7635  6.7988  1.0886  27.400  1.3933 26.032  2.0909 1.368170       2.512623  
1 1 1 5  20 23 o 35.121  1.3546 12.186  0.8441  11.977  0.9836  12.771  1.6447  34.580  1.4221 35.662  2.3059 -1.082260      2.709191  
1 1 1 5  20 24 o 20.760  2.1954 5.0443  0.6912  5.5485  0.7905  3.4058  1.4249  23.530  1.6798 17.990  4.0568 5.539560       4.390848  
1 1 1 5  20 25 o 48.904  1.0378 23.767  1.0017  22.815  1.3029  25.141  1.5663  47.724  1.3651 50.084  1.5636 -2.359867      2.075666  
1 1 1 5  20 26 o 137.898 0.9535 190.301 2.5458  189.737 3.2170  191.246 4.1641  137.654 1.1685 138.141 1.5072 -0.4859924     1.907097  
1 1 1 5  20 27 o 57.782  1.0116 33.138  1.1362  32.124  1.4355  34.837  1.8589  56.626  1.2675 58.939  1.5770 -2.312973      2.023251  
1 1 1 5  20 28 o 43.149  1.0036 18.662  0.8659  18.911  1.2424  18.427  1.2074  43.428  1.4304 42.870  1.4082 0.5577202      2.007262  
1 1 1 5  20 29 o 44.145  0.9073 19.467  0.7762  19.254  0.9805  19.825  1.2704  43.836  1.1184 44.454  1.4289 -0.6179657     1.814553  
1 1 1 5  20 30 o 33.876  0.9946 11.520  0.6737  11.258  0.9528  11.783  0.9528  33.489  1.4226 34.264  1.3904 -0.7751808     1.989211  
1 1 1 5  20 31 o 44.030  0.8626 19.447  0.7596  19.379  1.0778  19.515  1.0708  43.953  1.2261 44.108  1.2138 -0.1550140     1.725270  
1 1 1 5  20 32 o 22.595  1.3439 5.1532  0.6051  5.7759  0.8714  4.5732  0.8409  23.922  1.8213 21.269  1.9768 2.653223       2.687857  
1 1 1 5  20 33 o 29.134  1.0899 8.5604  0.6343  9.1176  0.9046  8.0215  0.8897  30.073  1.5041 28.196  1.5778 1.877039       2.179839  
1 1 1 5  20 34 o 25.662  1.1759 6.6678  0.6032  6.9123  0.8535  6.4238  0.8527  26.138  1.6327 25.186  1.6927 0.9515553      2.351792  
1 1 1 5  20 35 f 41.500  1.0040 17.434  0.8329  16.827  1.1805  18.036  1.1752  40.771  1.4477 42.230  1.3915 -1.458988      2.007960  
1 1 1 5  20 36 o 20.069  1.5091 4.0969  0.6001  3.4987  0.7913  4.9066  0.9206  18.369  2.1537 21.768  2.1146 -3.398117      3.018260  
1 1 1 5  20 37 o 32.923  0.9820 11.032  0.6460  10.425  0.9084  11.654  0.9188  31.993  1.4197 33.852  1.3571 -1.859936      1.963973  
1 1 1 5  20 38 o 14.372  2.0150 2.3137  0.5588  2.4863  0.7902  2.1410  0.7903  14.978  2.7398 13.766  2.9554 1.211438       4.029992  
1 1 1 5  20 39 o 18.541  1.5770 3.7117  0.5822  4.0720  0.8214  3.3479  0.8253  19.521  2.1039 17.562  2.3497 1.959162       3.153967  
1 1 1 5  20 40 o 21.547  1.3970 4.9561  0.5966  4.1482  0.8252  5.8411  0.8637  19.617  2.1033 23.478  1.8393 -3.861849      2.794052  
1 1 1 5  20 41 o 21.445  1.7682 5.2343  0.7004  5.3797  0.8554  4.9385  1.2199  22.397  1.9097 20.493  2.9764 1.904203       3.536365  
1 1 1 5  20 42 o 23.297  1.7417 6.1100  0.7999  5.3363  1.0303  7.2841  1.2692  21.583  2.3867 25.010  2.5372 -3.427254      3.483393  
1 1 1 5  20 43 o 24.227  2.2349 7.4425  0.8299  7.6304  1.7736  7.3899  0.9391  22.532  4.0863 25.921  1.8114 -3.389172      4.469768  
1 1 1 5  20 44 o 6.9498  2.1312 0.3673  0.5639  0.7331  0.7912  -0.0102 0.8039  7.6981  3.1761 6.2015  2.8426 1.496564       4.262403  
1 1 1 5  21 0  o 63.777  0.9262 40.704  1.1809  40.704  1.1809  40.704  1.1809  63.777  0.9262 63.777  0.9262 0.000000       0.000000  
1 1 1 5  21 1  o 192.397 1.1444 370.323 4.4035  371.212 6.2431  369.443 6.2120  192.627 1.6205 192.167 1.6163 0.4592743      2.288779  
1 1 1 5  21 2  o 211.508 1.2416 447.549 5.2517  450.432 7.4888  444.758 7.3668  212.178 1.7647 210.839 1.7470 1.339478       2.483214  
1 1 1 5  21 3  o 180.238 1.1741 324.669 4.1775  327.141 6.4590  322.890 5.4773  180.821 1.7860 179.656 1.5244 1.165283       2.348110  
1 1 1 5  21 4  o 59.264  0.7676 35.089  0.9093  36.460  1.3125  33.825  1.2609  60.376  1.0869 58.153  1.0841 2.222557       1.535150  
1 1 1 5  21 5  o 65.701  0.7606 43.158  0.9992  42.360  1.3954  43.998  1.4315  65.078  1.0721 66.324  1.0792 -1.245926      1.521194  
1 1 1 5  21 6  o 168.803 1.1906 285.004 4.0180  288.695 5.7739  281.538 5.5949  169.862 1.6996 167.745 1.6677 2.117050       2.381124  
1 1 1 5  21 7  o 73.608  0.7211 53.445  1.0404  50.658  1.3294  57.850  1.6713  71.168  0.9340 76.049  1.0988 -4.881920      1.442156  
1 1 1 5  21 8  o 115.596 0.8495 133.864 1.9491  135.301 2.6090  132.049 2.9320  116.302 1.1216 114.891 1.2760 1.411476       1.698903  
1 1 1 5  21 9  o 148.230 1.0024 220.286 2.9580  224.925 4.0187  214.801 4.3699  149.941 1.3401 146.520 1.4912 3.421295       2.004894  
1 1 1 5  21 10 o 65.349  0.7094 42.589  0.9181  41.826  1.2113  43.619  1.4074  64.665  0.9366 66.034  1.0657 -1.369049      1.418777  
1 1 1 5  21 11 o 114.651 0.7911 131.499 1.8139  131.703 2.5651  131.296 2.5655  114.740 1.1178 114.562 1.1197 0.1771927      1.582153  
1 1 1 5  21 12 o 53.717  0.7975 28.851  0.8552  29.126  1.2509  28.609  1.1719  53.956  1.1592 53.477  1.0957 0.4791679      1.595071  
1 1 1 5  21 13 o 81.988  0.8267 67.212  1.3552  69.183  1.9441  65.349  1.8902  83.156  1.1689 80.820  1.1694 2.336670       1.653461  
1 1 1 5  21 14 o 68.695  0.9034 47.206  1.2135  47.156  1.5599  47.283  1.9314  68.653  1.1361 68.737  1.4050 -0.8375549E-01 1.806799  
1 1 1 5  21 15 o 70.663  0.8591 49.791  1.1265  49.501  1.3578  50.432  2.0179  70.342  0.9652 70.983  1.4214 -0.6409378     1.718132  
1 1 1 5  21 16 o 111.188 0.8083 123.651 1.7340  123.477 2.1808  123.951 2.8590  111.092 0.9815 111.285 1.2846 -0.1925812     1.616639  
1 1 1 5  21 17 o 168.881 1.0710 286.142 3.5143  287.972 4.4763  283.202 5.6740  169.613 1.3196 168.150 1.6872 1.463455       2.141934  
1 1 1 5  21 18 o 121.317 0.8561 147.121 2.0068  146.585 2.5281  148.035 3.2997  121.032 1.0444 121.602 1.3568 -0.5691605     1.712200  
1 1 1 5  21 19 o 90.380  0.7500 81.779  1.3116  81.883  1.6577  81.605  2.1446  90.465  0.9162 90.295  1.1875 0.1696777      1.499901  
1 1 1 5  21 20 o 29.626  1.0528 8.9468  0.6126  10.323  0.8394  7.3789  0.8960  32.111  1.3071 27.140  1.6507 4.971544       2.105548  
1 1 1 5  21 21 o 108.890 1.1030 118.682 2.4021  118.682 2.4021  ?       ?       108.890 1.1030 ?       ?      ?              ?         
1 1 1 5  21 22 o 117.577 1.2910 134.163 2.3574  131.661 2.5999  145.731 5.5896  114.686 1.1335 120.467 2.3200 -5.781250      2.582062  
1 1 1 5  21 23 o 26.117  1.3633 6.5354  0.6692  6.0070  0.8037  7.7297  1.2083  24.483  1.6414 27.750  2.1771 -3.267359      2.726562  
1 1 1 5  21 24 o 62.903  0.7963 39.644  0.9920  39.832  1.3157  39.397  1.5102  63.081  1.0428 62.725  1.2038 0.3559113      1.592687  
1 1 1 5  21 25 o 140.316 0.9654 197.130 2.6225  196.767 3.3147  197.738 4.2882  140.176 1.1823 140.457 1.5265 -0.2804108     1.930851  
1 1 1 5  21 26 o 33.575  1.0909 11.208  0.7293  10.259  0.9777  12.399  1.0951  31.987  1.5283 35.163  1.5572 -3.176041      2.181849  
1 1 1 5  21 27 o 49.284  0.9404 24.350  0.9267  23.956  1.3144  24.740  1.3069  48.886  1.3443 49.683  1.3152 -0.7963295     1.880705  
1 1 1 5  21 28 o 26.239  1.2431 6.9417  0.6359  7.0254  0.8159  6.8122  1.0151  26.456  1.5419 26.022  1.9504 0.4335995      2.486254  
1 1 1 5  21 29 o 14.210  2.1960 2.0254  0.5934  1.6594  0.7448  2.6614  0.9819  12.529  3.0062 15.891  3.2018 -3.361870      4.391932  
1 1 1 5  21 30 o 28.246  1.1127 8.0226  0.6283  7.8497  0.8949  8.1907  0.8825  27.943  1.6012 28.549  1.5455 -0.6055641     2.225446  
1 1 1 5  21 31 o 24.577  1.2392 6.0907  0.6091  6.0825  0.8669  6.0987  0.8559  24.559  1.7649 24.595  1.7400 -0.3566933E-01 2.478365  
1 1 1 5  21 32 o 42.662  0.8661 18.285  0.7387  17.841  1.0291  18.757  1.0611  42.129  1.2214 43.196  1.2282 -1.066746      1.732148  
1 1 1 5  21 33 o 32.353  0.9958 10.557  0.6443  10.620  0.9078  10.494  0.9146  32.452  1.3987 32.255  1.4178 0.1970863      1.991606  
1 1 1 5  21 34 o 17.912  1.6954 3.2545  0.6024  3.8297  0.9218  2.8258  0.7958  19.272  2.3915 16.552  2.4039 2.720045       3.390823  
1 1 1 5  21 35 o 9.5401  2.1287 0.5328  0.6085  -0.9451 0.8659  1.9746  0.8553  5.8061  2.7566 13.274  3.2445 -7.467969      4.257449  
1 1 1 5  21 36 o 38.355  0.9122 14.929  0.6997  15.057  0.9872  14.800  0.9918  38.524  1.2813 38.186  1.2986 0.3385391      1.824327  
1 1 1 5  21 37 o 10.406  2.2461 1.1843  0.5406  1.7172  0.7654  0.6540  0.7636  12.280  3.1113 8.5321  3.2404 3.747672       4.492279  
1 1 1 5  21 38 f 14.088  2.0083 2.2645  0.5552  2.5749  0.7773  1.9413  0.7932  15.347  2.5324 12.829  3.1175 2.517503       4.016518  
1 1 1 5  21 39 o 19.052  1.5408 3.9011  0.5852  3.4990  0.8122  4.3351  0.8438  17.982  2.2584 20.122  2.0966 -2.139145      3.081589  
1 1 1 5  21 40 o 17.036  1.8533 3.2471  0.6239  3.0396  0.8129  3.5447  0.9733  16.497  2.4638 17.574  2.7692 -1.077620      3.706530  
1 1 1 5  21 41 o 31.807  1.3396 11.194  0.7989  11.611  0.9889  10.411  1.3555  33.170  1.4907 30.444  2.2263 2.726068       2.679264  
1 1 1 5  21 42 o 25.982  2.1164 8.4928  0.9405  7.9764  1.7950  8.6883  1.1042  23.961  3.7456 28.004  1.9716 -4.043415      4.232806  
1 1 1 5  21 43 o 6.4270  2.0760 -0.2680 0.6094  0.6675  0.9354  -0.9578 0.8032  7.8263  3.3506 5.0276  2.4520 2.798769       4.151958  
1 1 1 5  22 0  o 21.948  1.6018 4.8951  0.6956  4.8951  0.6956  4.8951  0.6956  21.948  1.6018 21.948  1.6018 -0.000000      0.000000  
1 1 1 5  22 1  o 64.952  0.7166 42.130  0.9172  41.810  1.1963  42.587  1.4286  64.654  0.9252 65.250  1.0947 -0.5958328     1.433273  
1 1 1 5  22 2  o 175.547 1.2317 308.381 4.3243  309.026 6.1273  307.741 6.1038  175.730 1.7434 175.365 1.7403 0.3655243      2.463339  
1 1 1 5  22 3  o 203.656 1.3939 415.100 5.6772  412.677 7.9654  417.602 8.0936  203.052 1.9614 204.259 1.9812 -1.206161      2.787896  
1 1 1 5  22 4  o 65.197  0.8460 42.675  1.0869  41.594  1.6764  43.459  1.4276  64.480  1.2999 65.914  1.0829 -1.433716      1.691907  
1 1 1 5  22 5  o 124.239 0.8292 154.400 2.0602  154.878 2.9364  153.936 2.8912  124.428 1.1800 124.049 1.1653 0.3786545      1.658414  
1 1 1 5  22 6  o 229.827 1.3407 528.643 6.1616  532.824 8.8117  524.643 8.6192  230.714 1.9097 228.939 1.8824 1.774872       2.681479  
1 1 1 5  22 7  f 125.153 0.8992 157.029 2.2363  153.737 3.3396  159.706 3.0111  123.958 1.3471 126.348 1.1916 -2.390518      1.798472  
1 1 1 5  22 8  o 267.118 1.6613 715.113 8.7942  712.072 13.356  717.440 11.685  266.585 2.5050 267.651 2.1828 -1.066223      3.322611  
1 1 1 5  22 9  f 171.295 1.1318 293.777 3.8400  292.882 5.8474  294.456 5.0918  171.055 1.7092 171.535 1.4842 -0.4794617     2.263680  
1 1 1 5  22 10 o 143.384 1.1334 206.921 3.0866  202.061 5.2351  209.510 3.8215  142.066 1.8425 144.702 1.3205 -2.635849      2.266826  
1 1 1 5  22 11 f 85.629  0.9422 73.277  1.5756  72.938  2.0185  73.805  2.5206  85.382  1.1821 85.877  1.4676 -0.4944382     1.884422  
1 1 1 5  22 12 o 43.213  1.0842 18.607  0.9349  17.303  1.2731  20.132  1.3773  41.577  1.5310 44.848  1.5355 -3.270741      2.168346  
1 1 1 5  22 13 o 47.851  0.9587 22.881  0.9003  22.738  1.1643  23.096  1.4201  47.668  1.2212 48.034  1.4782 -0.3661041     1.917423  
1 1 1 5  22 14 o 80.585  0.8835 64.421  1.3114  63.545  1.5681  66.457  2.3916  79.695  0.9838 81.475  1.4677 -1.779915      1.766941  
1 1 1 5  22 15 o 85.081  0.7214 72.762  1.1921  73.860  1.5209  71.014  1.9195  85.923  0.8850 84.239  1.1393 1.684265       1.442702  
1 1 1 5  22 16 o 45.306  0.8343 19.984  0.6858  19.260  0.8069  21.868  1.3015  43.875  0.9196 46.737  1.3924 -2.861458      1.668661  
1 1 1 5  22 17 o 96.098  0.7618 92.419  1.4142  92.427  1.7827  92.404  2.3229  96.113  0.9274 96.082  1.2088 0.3065491E-01  1.523555  
1 1 1 5  22 18 o 41.269  0.7941 16.999  0.6345  16.865  0.8008  17.226  1.0399  41.055  0.9753 41.484  1.2534 -0.4294319     1.588131  
1 1 1 5  22 19 o 146.788 1.1717 215.019 3.1901  213.578 3.8430  218.214 5.7214  146.053 1.3156 147.523 1.9391 -1.470078      2.343306  
1 1 1 5  22 20 o 54.459  0.8582 29.612  0.8853  29.445  1.0879  29.941  1.5233  54.241  1.0028 54.676  1.3930 -0.4348183     1.716405  
1 1 1 5  22 21 o 101.248 1.1558 103.786 1.9539  104.675 2.2242  100.782 4.0890  102.265 1.0875 100.232 2.0398 2.033333       2.311547  
1 1 1 5  22 22 o 72.486  0.8849 52.663  1.2094  52.765  1.4819  52.459  2.0928  72.607  1.0205 72.365  1.4460 0.2425766      1.769824  
1 1 1 5  22 23 o 79.584  0.7932 63.341  1.2501  62.923  1.6534  63.898  1.9101  79.284  1.0427 79.883  1.1956 -0.5990982     1.586379  
1 1 1 5  22 24 o 59.858  0.7727 35.701  0.8991  35.152  1.1399  36.606  1.4628  59.260  0.9618 60.456  1.2098 -1.195961      1.545495  
1 1 1 5  22 25 o 22.548  1.4018 5.2574  0.6070  5.7621  0.7815  4.4897  0.9638  23.968  1.6302 21.127  2.2810 2.841452       2.803697  
1 1 1 5  22 26 o 38.411  1.0541 14.792  0.8096  14.439  1.1313  15.164  1.1592  37.940  1.4909 38.881  1.4906 -0.9411392     2.108258  
1 1 1 5  22 27 f 58.551  0.8383 34.513  0.9712  35.506  1.2938  33.231  1.4701  59.531  1.0866 57.572  1.2768 1.959301       1.676582  
1 1 1 5  22 28 o 33.667  1.0587 11.369  0.6952  11.323  0.8888  11.442  1.1157  33.595  1.3228 33.740  1.6534 -0.1450386     2.117437  
1 1 1 5  22 29 o 19.943  1.7296 3.5632  0.6453  2.7685  0.7652  5.5209  1.2010  16.548  2.3121 23.338  2.5732 -6.789740      3.459296  
1 1 1 5  22 30 o 25.072  1.3067 6.3724  0.6387  6.4777  0.8205  6.2106  1.0173  25.363  1.6176 24.781  2.0526 0.5811291      2.613397  
1 1 1 5  22 31 o 42.886  0.8532 18.485  0.7317  18.556  1.0300  18.414  1.0397  42.970  1.1985 42.802  1.2145 0.1675339      1.706316  
1 1 1 5  22 32 o 17.038  1.6570 2.9814  0.5614  3.3392  0.7934  2.6227  0.7944  18.090  2.1930 15.987  2.4846 2.103082       3.314010  
1 1 1 5  22 33 o 15.318  1.8351 2.4632  0.5501  2.5448  0.7728  2.3795  0.7831  15.708  2.4600 14.929  2.7238 0.7783213      3.670282  
1 1 1 5  22 34 o 37.359  1.0594 14.195  0.7912  13.645  1.1169  14.749  1.1209  36.622  1.5249 38.097  1.4711 -1.475117      2.118826  
1 1 1 5  22 35 o 8.3476  2.2051 0.4916  0.5510  1.0932  0.7433  -0.2419 0.8208  10.038  3.2494 6.6573  2.9819 3.380521       4.410255  
1 1 1 5  22 36 o 35.278  0.9569 12.657  0.6748  12.263  0.9348  13.084  0.9750  34.710  1.3467 35.846  1.3599 -1.136414      1.913872  
1 1 1 5  22 37 o 5.9787  1.9468 -0.4128 0.5393  -0.2970 0.7519  -0.5355 0.7739  6.1282  2.7885 5.8291  2.7174 0.2990751      3.893544  
1 1 1 5  22 38 o 7.4193  2.1975 0.3121  0.5482  0.3120  0.7659  0.3123  0.7850  7.3897  3.0915 7.4489  3.1238 -0.5919504E-01 4.394942  
1 1 1 5  22 39 o 6.0435  1.9928 -0.4980 0.5825  -0.7223 0.7695  -0.1969 0.8914  5.4196  2.5840 6.6674  3.0344 -1.247849      3.985583  
1 1 1 5  22 40 o 19.459  2.1112 4.8878  0.6995  5.5745  0.8603  3.5481  1.2016  22.709  1.8941 16.209  3.7737 6.499794       4.222391  
1 1 1 5  22 41 o 19.106  2.1043 4.4459  0.7605  4.3208  0.9660  4.6499  1.2333  19.309  2.5015 18.903  3.3846 0.4056072      4.208671  
1 1 1 5  22 42 o 10.494  2.6061 1.8064  0.7315  0.9208  1.5375  2.0656  0.8316  8.8387  4.0126 12.149  3.3264 -3.310468      5.212116  
1 1 1 5  23 0  o 48.773  1.5031 23.864  1.4632  23.864  1.4632  23.864  1.4632  48.773  1.5031 48.773  1.5031 0.000000       0.000000  
1 1 1 5  23 1  f 72.473  1.0074 52.543  1.4600  51.682  2.0443  53.439  2.0859  71.867  1.4222 73.079  1.4271 -1.211517      2.014823  
1 1 1 5  23 2  o 241.477 2.0025 584.205 9.6643  574.906 13.379  594.351 13.975  239.477 2.7934 243.477 2.8699 -3.999695      4.004942  
1 1 1 5  23 3  o 54.335  0.8067 29.533  0.8767  29.146  1.2342  29.928  1.2454  53.975  1.1433 54.695  1.1385 -0.7199211     1.613490  
1 1 1 5  23 4  o 81.240  0.8069 66.005  1.3106  65.097  1.8280  66.965  1.8801  80.666  1.1331 81.814  1.1490 -1.148766      1.613706  
1 1 1 5  23 5  o 124.960 0.9766 156.219 2.4404  157.911 3.4869  154.595 3.4167  125.622 1.3878 124.297 1.3744 1.324989       1.953240  
1 1 1 5  23 6  o 126.623 0.9861 160.427 2.4969  159.593 3.5036  161.288 3.5594  126.289 1.3872 126.957 1.4018 -0.6677322     1.972140  
1 1 1 5  23 7  o 70.382  0.8024 49.561  1.1293  49.804  1.5881  49.313  1.6062  70.556  1.1254 70.207  1.1439 0.3492966      1.604703  
1 1 1 5  23 8  o 57.545  0.8276 33.129  0.9523  33.001  1.3346  33.261  1.3593  57.433  1.1619 57.657  1.1788 -0.2247849     1.655115  
1 1 1 5  23 9  o 187.232 1.3161 350.825 4.9248  345.631 6.8191  356.488 7.1200  185.788 1.8352 188.676 1.8868 -2.888306      2.632128  
1 1 1 5  23 10 o 99.849  0.8843 99.769  1.7659  99.930  2.4865  99.605  2.5085  99.931  1.2441 99.767  1.2572 0.1636963      1.768680  
1 1 1 5  23 11 o 116.259 0.9479 135.277 2.2036  135.056 3.0807  135.508 3.1533  116.163 1.3260 116.355 1.3550 -0.1921158     1.895889  
1 1 1 5  23 12 o 108.509 0.8395 118.057 1.8100  115.771 2.7048  119.911 2.4358  107.551 1.2574 109.467 1.1126 -1.916084      1.678970  
1 1 1 5  23 13 o 73.715  0.7439 54.358  1.0875  54.494  1.6494  54.253  1.4465  73.794  1.1176 73.636  0.9822 0.1574783      1.487864  
1 1 1 5  23 14 f 123.886 0.9769 153.482 2.4186  157.633 3.5078  149.721 3.3391  125.479 1.3978 122.293 1.3652 3.186325       1.953869  
1 1 1 5  23 15 o 95.329  0.7964 91.025  1.5082  91.625  2.0234  90.274  2.2625  95.687  1.0573 94.970  1.1911 0.7171631      1.592700  
1 1 1 5  23 16 o 72.419  0.8399 53.538  1.0922  54.943  1.2959  50.096  2.0291  74.105  0.8744 70.733  1.4343 3.372627       1.679836  
1 1 1 5  23 17 o 117.021 0.8414 137.294 1.9109  138.005 2.4288  136.138 3.0959  117.433 1.0341 116.608 1.3275 0.8244629      1.682724  
1 1 1 5  23 18 o 53.613  0.8558 28.860  0.8677  29.035  1.0677  28.519  1.4893  53.864  0.9911 53.363  1.3954 0.5009117      1.711554  
1 1 1 5  23 19 o 96.547  0.9065 93.195  1.6489  92.922  2.0165  93.745  2.8646  96.355  1.0464 96.740  1.4806 -0.3843536     1.813008  
1 1 1 5  23 20 f 83.262  1.1177 71.486  1.7486  75.970  2.1724  63.235  2.9467  87.109  1.2470 79.415  1.8553 7.693535       2.235383  
1 1 1 5  23 21 o 20.241  1.6582 4.0601  0.6422  3.9263  0.7934  4.3142  1.0936  19.778  2.0057 20.704  2.6411 -0.9258862     3.316349  
1 1 1 5  23 22 o 31.547  1.0693 9.9590  0.6687  9.8697  0.8866  10.077  1.0183  31.388  1.4123 31.706  1.6059 -0.3189182     2.138554  
1 1 1 5  23 23 o 37.501  0.9307 14.341  0.6766  15.240  0.8730  12.988  1.0708  39.011  1.1189 35.992  1.4875 3.018608       1.861361  
1 1 1 5  23 24 o 42.314  0.8893 18.099  0.7276  18.605  0.9254  17.280  1.1777  43.105  1.0734 41.523  1.4182 1.582767       1.778598  
1 1 1 5  23 25 o 96.203  0.9088 92.763  1.7484  91.853  2.4580  93.696  2.4876  95.726  1.2839 96.681  1.2865 -0.9550323     1.817528  
1 1 1 5  23 26 o 102.577 0.9325 105.516 1.9131  105.435 2.7044  105.597 2.7067  102.538 1.3187 102.617 1.3188 -0.7865143E-01 1.865034  
1 1 1 5  23 27 o 13.799  2.1811 2.1122  0.6001  2.7016  0.7812  1.2639  0.9373  16.347  2.3895 11.250  3.6495 5.096788       4.362211  
1 1 1 5  23 28 o 27.364  1.2241 7.6152  0.6472  7.8675  0.8235  7.2076  1.0465  27.986  1.4713 26.741  1.9567 1.245523       2.448129  
1 1 1 5  23 29 o 30.633  1.1105 9.4811  0.6644  9.6121  0.8557  9.2823  1.0543  30.923  1.3836 30.343  1.7374 0.5803719      2.221002  
1 1 1 5  23 30 o 44.619  0.8882 19.900  0.7724  19.509  0.9829  20.531  1.2490  44.075  1.1151 45.162  1.3828 -1.087189      1.776378  
1 1 1 5  23 31 o 11.494  2.3665 1.3389  0.5712  1.0278  0.7285  1.8351  0.9202  9.9991  3.2149 12.989  3.4737 -2.989519      4.733093  
1 1 1 5  23 32 o 54.211  0.7814 29.483  0.8460  31.624  1.2345  27.587  1.1616  56.062  1.1010 52.359  1.1093 3.702629       1.562900  
1 1 1 5  23 33 o 25.046  1.2030 6.4072  0.6024  6.2101  0.8504  6.6057  0.8535  24.652  1.7247 25.440  1.6774 -0.7876644     2.405929  
1 1 1 5  23 34 o 9.4687  2.1981 0.5823  0.6133  -0.7164 0.8700  1.8653  0.8647  6.1096  2.8600 12.828  3.3386 -6.718041      4.396116  
1 1 1 5  23 35 o 9.5712  2.2185 0.9315  0.5279  1.4794  0.7432  0.3735  0.7500  11.427  3.1515 7.7156  3.1233 3.711279       4.437031  
1 1 1 5  23 36 o 7.9770  2.2372 0.4893  0.5372  0.6907  0.7632  0.2916  0.7561  8.5357  3.2402 7.4183  3.0855 1.117347       4.474339  
1 1 1 5  23 37 o 27.369  1.1514 7.7978  0.6300  7.5470  0.8783  8.0635  0.9042  26.913  1.6317 27.824  1.6248 -0.9104004     2.302744  
1 1 1 5  23 38 o 18.719  1.5721 3.8346  0.5880  3.8587  0.8166  3.8087  0.8473  18.818  2.1699 18.620  2.2753 0.1983337      3.144113  
1 1 1 5  23 39 o 21.888  1.6858 5.2050  0.6945  4.9047  0.8421  5.8435  1.2280  21.293  1.9774 22.484  2.7309 -1.190495      3.371649  
1 1 1 5  23 40 o 17.354  1.8943 3.5426  0.6502  3.4620  0.8574  3.6517  0.9975  17.316  2.4758 17.391  2.8678 -0.7470512E-01 3.788675  
1 1 1 5  23 41 o 10.976  2.8445 2.0142  0.8201  1.7847  1.5802  2.0988  0.9594  10.119  4.3443 11.833  3.6730 -1.713902      5.688950  
1 1 1 5  23 42 o 9.1373  2.4243 1.2844  0.6030  1.1749  0.9270  1.3646  0.7939  8.7866  3.5065 9.4881  3.3486 -0.7014933     4.848605  
1 1 1 5  24 0  o 85.395  1.1355 72.980  1.9385  72.980  1.9385  72.980  1.9385  85.395  1.1355 85.395  1.1355 0.000000       0.000000  
1 1 1 5  24 1  o 273.335 1.7076 746.696 9.1863  737.548 11.937  759.985 14.386  271.337 2.1996 275.333 2.6125 -3.995911      3.415211  
1 1 1 5  24 2  o 40.578  0.8459 16.449  0.6757  16.334  0.8794  16.616  1.0557  40.406  1.0882 40.750  1.2953 -0.3439445     1.691754  
1 1 1 5  24 3  o 102.948 0.8847 106.015 1.8212  107.507 2.6079  104.595 2.5445  103.654 1.2580 102.241 1.2444 1.412865       1.769455  
1 1 1 5  24 4  o 80.761  0.8158 65.198  1.3169  63.666  1.8234  66.868  1.9041  79.771  1.1429 81.751  1.1645 -1.980278      1.631695  
1 1 1 5  24 5  o 23.421  1.3163 5.4629  0.6138  4.7779  0.8373  6.2585  0.9024  21.842  1.9168 25.000  1.8047 -3.158426      2.632673  
1 1 1 5  24 6  o 65.978  0.8115 43.541  1.0705  42.969  1.4926  44.146  1.5361  65.532  1.1388 66.423  1.1563 -0.8912354     1.622934  
1 1 1 5  24 7  o 102.229 0.8281 104.790 1.6764  106.168 2.2282  102.993 2.5447  103.009 1.0816 101.448 1.2542 1.561523       1.656124  
1 1 1 5  24 8  o 48.984  0.7907 23.831  0.7575  23.186  0.9682  24.848  1.2162  48.139  1.0056 49.829  1.2204 -1.689144      1.581318  
1 1 1 5  24 9  o 125.220 0.8474 156.897 2.1219  155.483 2.9694  158.372 3.0334  124.645 1.1911 125.796 1.2057 -1.151382      1.694829  
1 1 1 5  24 10 o 119.183 0.8219 142.143 1.9590  141.358 2.7475  142.955 2.7941  118.849 1.1559 119.517 1.1689 -0.6684570     1.643892  
1 1 1 5  24 11 o 23.779  1.0843 5.6515  0.5150  5.2494  0.7127  6.0908  0.7449  22.895  1.5564 24.663  1.5102 -1.767584      2.168658  
1 1 1 5  24 12 o 51.131  0.7159 26.094  0.7311  28.042  1.0627  24.343  1.0073  52.938  1.0037 49.323  1.0211 3.615147       1.431826  
1 1 1 5  24 13 o 63.861  0.7378 40.841  0.9364  41.085  1.2578  40.538  1.4027  64.078  0.9814 63.645  1.1020 0.4330940      1.475659  
1 1 1 5  24 14 o 84.126  0.8038 70.649  1.3261  69.921  1.7106  71.746  2.0996  83.591  1.0232 84.662  1.2400 -1.070541      1.607608  
1 1 1 5  24 15 o 31.159  1.0079 9.6200  0.6240  10.613  0.9514  8.8706  0.8267  32.553  1.4612 29.764  1.3887 2.789499       2.015872  
1 1 1 5  24 16 f 103.847 0.9446 107.446 1.8618  109.717 3.1980  106.282 2.2899  104.651 1.5280 103.044 1.1111 1.607132       1.889243  
1 1 1 5  24 17 o 117.323 1.1463 137.918 2.6895  138.905 3.8363  136.964 3.7715  117.735 1.6292 116.912 1.6130 0.8233643      2.292593  
1 1 1 5  24 18 o 50.636  1.2221 25.883  1.1839  26.352  1.4805  25.052  1.9718  51.293  1.4432 49.978  1.9727 1.315399       2.444234  
1 1 1 5  24 19 o 100.149 1.1002 100.357 2.2006  103.179 3.2151  97.870  3.0184  101.468 1.5843 98.831  1.5271 2.637451       2.200436  
1 1 1 5  24 20 o 73.691  1.2255 54.379  1.8061  54.379  1.8061  ?       ?       73.691  1.2255 ?       ?      ?              ?         
1 1 1 5  24 21 o 84.469  0.7685 71.328  1.2562  71.015  1.5857  71.855  2.0584  84.233  0.9413 84.705  1.2150 -0.4714203     1.536976  
1 1 1 5  24 22 o 21.172  1.4072 4.3512  0.5829  3.8135  0.7368  5.2507  0.9530  19.488  1.8904 22.857  2.0848 -3.368952      2.814306  
1 1 1 5  24 23 o 45.891  0.8516 21.053  0.7576  20.923  0.9585  21.270  1.2369  45.711  1.0484 46.070  1.3424 -0.3582191     1.703291  
1 1 1 5  24 24 o 43.926  0.9309 19.340  0.8146  19.281  1.1037  19.409  1.2073  43.858  1.2582 43.993  1.3722 -0.1352806     1.861716  
1 1 1 5  24 25 o 48.899  0.9436 23.987  0.9226  23.603  1.3115  24.364  1.2979  48.509  1.3519 49.288  1.3167 -0.7791862     1.887113  
1 1 1 5  24 26 o 71.587  0.7838 51.253  1.0890  50.881  1.3801  51.866  1.7729  71.265  0.9683 71.909  1.2327 -0.6447144     1.567535  
1 1 1 5  24 27 o 44.361  0.8858 19.441  0.7657  18.471  0.9681  21.062  1.2515  42.920  1.1278 45.803  1.3662 -2.883377      1.771557  
1 1 1 5  24 28 o 28.967  1.1591 8.5948  0.6518  9.1201  0.8426  7.8121  1.0284  30.117  1.3988 27.817  1.8486 2.300070       2.318225  
1 1 1 5  24 29 o 24.084  1.3319 5.8905  0.6233  5.9501  0.7952  5.7955  1.0038  24.279  1.6377 23.889  2.1010 0.3893566      2.663840  
1 1 1 5  24 30 o 26.835  1.2103 7.4196  0.6246  7.8108  0.7948  6.7876  1.0102  27.827  1.4280 25.843  1.9545 1.983686       2.420624  
1 1 1 5  24 31 o 6.9214  2.1382 -0.1722 0.5495  -0.3934 0.6989  0.1859  0.8894  5.9032  2.6867 7.9397  3.3270 -2.036456      4.276400  
1 1 1 5  24 32 o 31.626  1.0011 10.140  0.6322  9.3713  0.8807  10.957  0.9081  30.380  1.4495 32.873  1.3812 -2.493105      2.002187  
1 1 1 5  24 33 o 7.0106  2.1439 -0.2472 0.6002  -1.0696 0.8692  0.5023  0.8299  5.6550  2.7082 8.3662  3.3244 -2.711211      4.287828  
1 1 1 5  24 34 o 8.5922  2.3878 0.5900  0.5988  0.6037  0.8686  0.5775  0.8266  8.6834  3.4165 8.5011  3.3366 0.1823692      4.775536  
1 1 1 5  24 35 o 14.071  1.9957 2.2354  0.5420  2.1217  0.7768  2.3434  0.7566  13.653  2.9292 14.490  2.7113 -0.8365974     3.991425  
1 1 1 5  24 36 o 7.1918  2.0890 0.0830  0.5372  -0.6579 0.7551  0.8422  0.7645  5.5161  2.6005 8.8675  3.2701 -3.351344      4.178051  
1 1 1 5  24 37 o 25.103  1.2262 6.6524  0.6154  6.7691  0.8637  6.5320  0.8770  25.349  1.7036 24.856  1.7641 0.4933147      2.452405  
1 1 1 5  24 38 o 24.917  1.5762 7.0125  0.7230  7.4064  0.8872  6.2338  1.2473  26.480  1.6752 23.353  2.6705 3.126408       3.152447  
1 1 1 5  24 39 o 19.542  1.5929 4.3135  0.6219  4.2848  0.8595  4.3451  0.9010  19.525  2.2010 19.559  2.3034 -0.3434753E-01 3.185881  
1 1 1 5  24 40 o 14.340  2.5154 3.0100  0.7321  2.3983  1.1157  3.4725  0.9701  12.310  3.9806 16.369  3.0764 -4.059035      5.030803  
1 1 1 5  24 41 o 7.4560  2.3389 0.4155  0.6511  0.9102  1.1456  0.1795  0.7914  8.3659  3.6465 6.5461  2.9301 1.819811       4.677885  
1 1 1 5  25 0  o 64.250  0.9552 41.318  1.2268  41.318  1.2268  41.318  1.2268  64.250  0.9552 64.250  0.9552 -0.000000      0.000000  
1 1 1 5  25 1  o 12.181  1.9919 1.5677  0.4815  1.9785  0.6723  1.1349  0.6900  13.826  2.5251 10.537  3.0812 3.289598       3.983759  
1 1 1 5  25 2  o 134.078 0.8815 179.844 2.3630  177.345 3.2900  182.506 3.3960  133.117 1.2358 135.038 1.2574 -1.920929      1.762998  
1 1 1 5  25 3  o 85.728  0.7057 73.526  1.2100  74.098  1.7219  72.967  1.7006  86.057  1.0004 85.398  0.9957 0.6589584      1.411478  
1 1 1 5  25 4  o 30.465  0.9022 9.2898  0.5497  9.2275  0.7777  9.3520  0.7772  30.363  1.2806 30.567  1.2713 -0.2044067     1.804476  
1 1 1 5  25 5  o 65.251  0.6859 42.587  0.8950  41.786  1.2533  43.421  1.2784  64.625  0.9696 65.877  0.9703 -1.251572      1.371756  
1 1 1 5  25 6  o 136.915 0.8984 187.593 2.4596  189.498 3.5165  185.769 3.4416  137.594 1.2779 136.235 1.2631 1.359131       1.796763  
1 1 1 5  25 7  o 127.585 0.8567 162.871 2.1856  160.958 3.0514  164.887 3.1319  126.816 1.2031 128.353 1.2201 -1.536781      1.713449  
1 1 1 5  25 8  o 99.624  0.7531 99.236  1.4997  101.561 2.1660  97.096  2.0784  100.743 1.0750 98.505  1.0550 2.238197       1.506203  
1 1 1 5  25 9  o 28.096  0.9647 7.9043  0.5413  7.3625  0.7600  8.4621  0.7712  27.117  1.4014 29.074  1.3262 -1.956516      1.929416  
1 1 1 5  25 10 o 35.307  0.8337 12.445  0.5874  11.352  0.8106  13.654  0.8525  33.678  1.2034 36.936  1.1540 -3.258087      1.667350  
1 1 1 5  25 11 o 140.832 0.9192 198.549 2.5889  198.924 3.6657  198.176 3.6570  140.965 1.3002 140.700 1.2996 0.2651672      1.838321  
1 1 1 5  25 12 o 49.246  0.7341 24.198  0.7219  22.904  0.9891  25.672  1.0560  47.841  1.0338 50.650  1.0424 -2.809017      1.468100  
1 1 1 5  25 13 o 107.813 0.7920 116.317 1.7075  115.121 2.3876  117.569 2.4429  107.247 1.1131 108.380 1.1270 -1.132805      1.584037  
1 1 1 5  25 14 o 143.957 1.0102 207.747 2.8896  205.999 4.3314  209.148 3.8789  143.398 1.5103 144.517 1.3420 -1.118958      2.020385  
1 1 1 5  25 15 o 15.218  2.0325 2.3923  0.6025  2.7605  0.8463  2.0139  0.8579  16.572  2.5534 13.864  3.1629 2.708580       4.064908  
1 1 1 5  25 16 o 143.874 1.2156 206.268 3.3921  202.680 4.2838  212.301 5.5544  142.243 1.5058 145.505 1.9087 -3.261307      2.431121  
1 1 1 5  25 17 o 51.757  0.9924 26.732  1.0108  26.284  1.3117  27.386  1.5861  51.233  1.2801 52.282  1.5169 -1.048252      1.984820  
1 1 1 5  25 18 o 141.606 1.1466 200.236 3.0421  198.802 3.6969  203.244 5.3535  140.884 1.3120 142.328 1.8807 -1.444702      2.293121  
1 1 1 5  25 19 o 17.067  1.8807 3.0997  0.6002  3.7186  0.8042  2.3213  0.9019  19.245  2.0893 14.890  3.1278 4.354699       3.761412  
1 1 1 5  25 20 o 25.364  1.4593 6.6374  0.6837  6.9448  0.8327  6.0017  1.1974  26.315  1.5822 24.413  2.4524 1.901693       2.918517  
1 1 1 5  25 21 f 34.554  1.1128 11.948  0.7680  12.848  1.1124  11.128  1.0615  35.796  1.5538 33.312  1.5933 2.484188       2.225547  
1 1 1 5  25 22 o 55.725  0.8871 31.120  0.9886  31.033  1.3993  31.207  1.3970  55.647  1.2573 55.803  1.2517 -0.1560783     1.774149  
1 1 1 5  25 23 o 81.191  0.8784 66.009  1.4255  67.919  2.0626  64.263  1.9723  82.312  1.2529 80.070  1.2316 2.242653       1.756876  
1 1 1 5  25 24 f 25.608  1.4205 6.6000  0.7243  7.4694  1.0438  5.7927  1.0059  27.242  1.9159 23.974  2.0979 3.267149       2.841050  
1 1 1 5  25 25 o 32.943  1.1716 10.918  0.7715  10.744  1.1034  11.084  1.0793  32.683  1.6880 33.203  1.6252 -0.5203094     2.343233  
1 1 1 5  25 26 o 61.938  0.8022 38.541  0.9733  38.809  1.2578  38.140  1.5363  62.226  1.0107 61.651  1.2460 0.5749435      1.604389  
1 1 1 5  25 27 o 25.627  1.2620 6.4233  0.6353  5.5736  0.8104  7.7779  1.0231  23.505  1.7238 27.749  1.8436 -4.244059      2.523974  
1 1 1 5  25 28 o 15.931  1.8825 2.5338  0.5754  2.0139  0.7361  3.3508  0.9227  13.770  2.7700 18.092  2.5499 -4.321416      3.764961  
1 1 1 5  25 29 o 40.833  0.9191 16.855  0.7281  17.046  0.9265  16.547  1.1773  41.174  1.1251 40.493  1.4537 0.6809845      1.838259  
1 1 1 5  25 30 o 33.780  1.0343 11.958  0.6687  13.415  0.8656  9.8007  1.0531  36.491  1.1860 31.070  1.6948 5.420311       2.068553  
1 1 1 5  25 31 o 31.819  1.0725 10.289  0.6584  10.264  0.8286  10.332  1.0844  31.838  1.3013 31.801  1.7051 0.3654480E-01  2.144924  
1 1 1 5  25 32 o 15.106  2.2581 2.5955  0.6800  1.5806  0.9701  3.5758  0.9534  11.817  3.6987 18.395  2.5914 -6.577858      4.516121  
1 1 1 5  25 33 o 23.164  1.4330 5.5355  0.6606  6.3639  0.9782  4.8410  0.8956  24.767  1.9748 21.560  2.0769 3.206917       2.865926  
1 1 1 5  25 34 o 6.4102  1.9947 -0.1751 0.5154  -0.6159 0.7264  0.2717  0.7313  5.5164  2.5878 7.3041  3.0361 -1.787675      3.989307  
1 1 1 5  25 35 o 7.1421  2.1331 0.2412  0.5241  0.1757  0.7404  0.3070  0.7421  6.9807  2.9846 7.3036  3.0485 -0.3229461     4.266245  
1 1 1 5  25 36 o 22.554  1.3302 5.4094  0.5953  6.2865  0.8572  4.5923  0.8274  24.407  1.7561 20.701  1.9984 3.705933       2.660340  
1 1 1 5  25 37 o 26.819  1.4911 8.1601  0.7318  8.8849  0.9032  6.7745  1.2488  29.127  1.5504 24.510  2.5476 4.616571       2.982258  
1 1 1 5  25 38 o 13.436  2.2949 2.3373  0.6079  2.1491  0.8136  2.5751  0.9146  12.876  3.1752 13.997  3.3144 -1.120636      4.589863  
1 1 1 5  25 39 o 11.686  2.3992 1.8792  0.6666  0.8851  0.9217  2.9693  0.9652  8.5082  3.4551 14.865  3.3298 -6.356474      4.798458  
1 1 1 5  25 40 o 6.0771  2.0841 -0.6077 0.6949  -1.3177 1.4714  -0.4039 0.7883  6.5228  3.2129 5.6315  2.6555 0.8913584      4.168262  
1 1 1 5  26 0  o 30.255  1.3160 9.2100  0.7931  9.2100  0.7931  9.2100  0.7931  30.255  1.3160 30.255  1.3160 -0.000000      0.000000  
1 1 1 5  26 1  o 87.932  0.7207 77.366  1.2673  77.789  1.7992  76.950  1.7855  88.170  1.0203 87.694  1.0180 0.4762802      1.441302  
1 1 1 5  26 2  o 91.919  0.7308 84.490  1.3430  82.757  1.8661  86.353  1.9343  90.942  1.0260 92.896  1.0411 -1.954033      1.461675  
1 1 1 5  26 3  o 49.277  0.7212 24.275  0.7104  23.556  0.9863  25.051  1.0242  48.519  1.0164 50.034  1.0235 -1.515453      1.442434  
1 1 1 5  26 4  o 82.959  0.7086 68.816  1.1751  70.436  1.6942  67.314  1.6312  83.899  1.0096 82.019  0.9944 1.879951       1.417114  
1 1 1 5  26 5  o 41.357  0.7637 17.118  0.6316  16.848  0.8947  17.386  0.8918  41.031  1.0903 41.682  1.0697 -0.6507378     1.527442  
1 1 1 5  26 6  o 23.685  1.1056 5.6299  0.5217  6.2263  0.7405  5.0419  0.7352  24.935  1.4849 22.435  1.6385 2.500078       2.211277  
1 1 1 5  26 7  o 44.942  0.7454 20.201  0.6696  19.205  0.9360  21.245  0.9583  43.808  1.0683 46.076  1.0399 -2.268208      1.490864  
1 1 1 5  26 8  o 92.061  0.7374 84.811  1.3577  84.588  1.9204  85.033  1.9199  91.940  1.0444 92.182  1.0414 -0.2415543     1.474825  
1 1 1 5  26 9  o 126.780 0.8633 160.739 2.1873  164.475 3.1696  157.343 3.0222  128.183 1.2363 125.376 1.2052 2.807167       1.726602  
1 1 1 5  26 10 o 76.681  0.7127 58.781  1.0923  57.110  1.5127  60.601  1.5790  75.544  1.0012 77.818  1.0145 -2.273621      1.425372  
1 1 1 5  26 11 o 101.641 0.8301 103.235 1.6677  104.616 2.5698  102.231 2.1921  102.219 1.2570 101.063 1.0845 1.156090       1.660178  
1 1 1 5  26 12 o 27.591  1.1813 7.6310  0.6515  7.2972  0.9181  7.9694  0.9245  26.982  1.7014 28.200  1.6392 -1.217768      2.362532  
1 1 1 5  26 13 o 70.677  0.9448 50.659  1.3026  53.245  1.6919  46.896  2.0411  72.931  1.1600 68.422  1.4916 4.509056       1.889507  
1 1 1 5  26 14 o 111.667 1.3202 124.861 2.9484  124.861 2.9484  ?       ?       111.667 1.3202 ?       ?      ?              ?         
1 1 1 5  26 15 o 105.140 1.0347 108.868 2.0916  104.245 2.5945  117.449 3.5350  102.030 1.2715 108.249 1.6328 -6.219879      2.069473  
1 1 1 5  26 16 o 68.457  0.8566 46.930  1.1728  47.403  1.6572  46.455  1.6599  68.803  1.2043 68.111  1.2185 0.6928406      1.713210  
1 1 1 5  26 17 o 67.295  0.8642 45.280  1.1622  43.192  1.6091  47.558  1.6803  65.675  1.2251 68.915  1.2191 -3.239937      1.728314  
1 1 1 5  26 18 o 22.957  1.3052 5.2210  0.5835  5.0006  0.7379  5.5890  0.9533  22.327  1.6525 23.586  2.0208 -1.259117      2.610467  
1 1 1 5  26 19 o 40.068  0.8857 16.190  0.6885  16.540  0.8784  15.632  1.1086  40.643  1.0807 39.493  1.4035 1.149418       1.771355  
1 1 1 5  26 20 o 21.079  1.4289 4.5497  0.5800  4.8108  0.7399  4.1336  0.9340  21.894  1.6896 20.264  2.3047 1.630709       2.857708  
1 1 1 5  26 21 o 78.855  0.7771 62.446  1.1877  62.917  1.5073  61.676  1.9288  79.265  0.9508 78.444  1.2294 0.8214951      1.554162  
1 1 1 5  26 22 o 85.622  0.7958 73.225  1.3191  72.523  1.6643  74.411  2.1634  85.093  0.9779 86.150  1.2556 -1.056534      1.591516  
1 1 1 5  26 23 f 14.770  2.3359 2.3183  0.6766  2.8179  0.9635  1.8323  0.9503  16.387  3.0535 13.152  3.5358 3.234976       4.671804  
1 1 1 5  26 24 o 33.928  1.0686 11.852  0.7000  12.887  0.9053  10.314  1.1040  35.839  1.2630 32.017  1.7241 3.822624       2.137213  
1 1 1 5  26 25 o 91.088  0.8141 83.708  1.4525  85.653  1.8855  80.870  2.2781  92.429  1.0200 89.748  1.2692 2.681534       1.628204  
1 1 1 5  26 26 o 42.797  0.9417 18.293  0.7951  17.690  1.0344  19.163  1.2429  41.959  1.2326 43.636  1.4241 -1.676826      1.883493  
1 1 1 5  26 27 o 29.628  1.2398 8.8834  0.7343  8.5801  1.0372  9.1884  1.0399  29.115  1.7811 30.141  1.7250 -1.025614      2.479554  
1 1 1 5  26 28 o 24.906  1.4116 6.3723  0.6915  5.0450  0.9744  7.7191  0.9816  22.223  2.1923 27.589  1.7789 -5.365162      2.823293  
1 1 1 5  26 29 o 40.412  1.0230 16.500  0.8260  17.558  1.1917  15.522  1.1459  41.662  1.4302 39.162  1.4630 2.500740       2.045971  
1 1 1 5  26 30 o 7.4250  2.1794 -0.4053 0.6580  0.8841  0.8752  -2.0811 0.9978  9.5974  3.5029 5.2527  2.5941 4.344672       4.358808  
1 1 1 5  26 31 o 14.598  2.1118 2.3368  0.5941  2.0149  0.7992  2.7346  0.8884  13.435  3.0442 15.761  2.9277 -2.326372      4.223619  
1 1 1 5  26 32 o 13.454  2.6047 2.1028  0.7209  1.8765  0.9774  2.3726  1.0675  12.690  3.6532 14.218  3.7137 -1.527936      5.209342  
1 1 1 5  26 33 o 8.2594  2.1277 0.1988  0.5550  -0.8083 0.7430  1.4702  0.8348  5.3204  2.5373 11.198  3.4162 -5.878013      4.255380  
1 1 1 5  26 34 o 7.2930  2.1427 0.3094  0.5192  0.1346  0.7514  0.4692  0.7182  6.9250  2.9849 7.6611  3.0749 -0.7360950     4.285407  
1 1 1 5  26 35 o 21.971  1.3314 5.1457  0.5801  5.9425  0.8274  4.3754  0.8135  23.743  1.7425 20.200  2.0136 3.543005       2.662869  
1 1 1 5  26 36 o 15.513  2.2318 2.7650  0.6472  2.3002  0.7988  3.6529  1.1040  13.831  2.9732 17.194  3.3292 -3.363332      4.463566  
1 1 1 5  26 37 o 6.1981  2.0057 -0.3053 0.5862  0.2524  0.7970  -0.9626 0.8653  7.0049  3.0474 5.3914  2.6086 1.613496       4.011429  
1 1 1 5  26 38 o 9.8939  2.4007 1.2671  0.6491  2.1376  0.9124  0.3751  0.9236  12.330  3.5231 7.4576  3.2622 4.872536       4.801484  
1 1 1 5  26 39 o 8.7215  2.4240 0.9258  0.7264  -0.3145 1.1397  1.7740  0.9426  6.7278  3.1792 10.715  3.6601 -3.987434      4.848096  
1 1 1 5  27 0  o 94.306  1.0560 89.002  1.9911  89.002  1.9911  89.002  1.9911  94.306  1.0560 94.306  1.0560 0.000000       0.000000  
1 1 1 5  27 1  o 123.390 0.8483 152.391 2.0934  152.791 2.9662  151.995 2.9548  123.551 1.2004 123.229 1.1989 0.3224335      1.696567  
1 1 1 5  27 2  o 96.682  0.7549 93.525  1.4594  94.390  2.0884  92.700  2.0402  97.118  1.0752 96.246  1.0599 0.8718872      1.509756  
1 1 1 5  27 3  o 89.389  0.7322 79.941  1.3088  80.860  1.8740  79.066  1.8287  89.890  1.0424 88.888  1.0286 1.001999       1.464460  
1 1 1 5  27 4  o 60.066  0.7046 36.101  0.8464  36.341  1.2042  35.866  1.1900  60.263  0.9991 59.868  0.9938 0.3950081      1.409214  
1 1 1 5  27 5  o 61.730  0.7085 38.125  0.8746  38.761  1.2478  37.512  1.2263  62.236  1.0025 61.225  1.0015 1.010807       1.417023  
1 1 1 5  27 6  o 107.430 0.7885 115.518 1.6941  115.898 2.4006  115.141 2.3912  107.606 1.1155 107.254 1.1147 0.3517075      1.576978  
1 1 1 5  27 7  o 23.917  1.1421 5.7315  0.5459  5.4450  0.7664  6.0266  0.7779  23.310  1.6439 24.525  1.5859 -1.214939      2.284217  
1 1 1 5  27 8  o 87.480  0.7869 76.417  1.3613  77.820  2.0960  75.394  1.7903  88.166  1.1887 86.793  1.0314 1.373558       1.573751  
1 1 1 5  27 9  o 110.759 0.9218 122.802 2.0415  124.511 2.9261  121.180 2.8496  111.509 1.3120 110.009 1.2952 1.499977       1.843597  
1 1 1 5  27 10 o 106.153 0.9054 112.765 1.9215  114.970 2.7639  110.702 2.6731  107.156 1.2897 105.150 1.2711 2.006081       1.810764  
1 1 1 5  27 11 o 41.235  1.0198 16.906  0.8227  16.455  1.0522  17.616  1.3196  40.539  1.2978 41.932  1.5735 -1.392799      2.039643  
1 1 1 5  27 12 o 84.234  0.9422 71.191  1.5687  71.955  2.0720  70.166  2.4013  84.774  1.2220 83.694  1.4346 1.080383       1.884495  
1 1 1 5  27 13 o 120.677 1.0960 145.228 2.5786  142.774 3.2846  149.170 4.1631  119.383 1.3756 121.971 1.7066 -2.587265      2.191992  
1 1 1 5  27 14 o 73.561  0.8480 54.155  1.2473  55.779  1.7871  52.613  1.7416  74.636  1.1972 72.487  1.2013 2.149231       1.696023  
1 1 1 5  27 15 o 54.465  0.9216 29.126  0.9542  31.574  1.6556  27.908  1.1677  56.132  1.4747 52.797  1.1058 3.335148       1.843266  
1 1 1 5  27 16 o 39.886  0.8853 15.920  0.7056  16.940  1.0146  14.965  0.9819  41.122  1.2336 38.649  1.2703 2.473022       1.770676  
1 1 1 5  27 17 o 42.793  0.8590 18.336  0.7349  18.104  1.0228  18.583  1.0566  42.515  1.2029 43.071  1.2266 -0.5569420     1.718004  
1 1 1 5  27 18 o 30.271  1.0580 9.1700  0.6396  8.5008  0.8846  9.9030  0.9258  29.115  1.5192 31.427  1.4729 -2.312365      2.116003  
1 1 1 5  27 19 o 19.632  1.5034 3.9157  0.5714  4.0291  0.7283  3.7343  0.9214  20.023  1.8187 19.242  2.3943 0.7811184      3.006731  
1 1 1 5  27 20 o 58.659  0.7901 33.615  0.8892  31.604  1.0966  37.477  1.5196  56.174  0.9760 61.143  1.2427 -4.968899      1.580165  
1 1 1 5  27 21 o 48.573  1.0243 24.027  0.9190  24.607  1.1122  22.777  1.6316  49.549  1.1224 47.598  1.7139 1.950230       2.048698  
1 1 1 5  27 22 o 65.028  0.8746 42.351  1.1365  44.060  1.6504  40.809  1.5673  66.273  1.2452 63.784  1.2286 2.489101       1.749233  
1 1 1 5  27 23 o 30.690  1.1349 9.5908  0.6847  10.256  0.9091  8.7187  1.0410  31.954  1.4225 29.427  1.7688 2.527510       2.269829  
1 1 1 5  27 24 o 13.738  2.1412 2.1214  0.5790  2.6567  0.7452  1.3061  0.9197  16.178  2.3032 11.297  3.6102 4.880740       4.282344  
1 1 1 5  27 25 o 16.675  1.8564 2.9259  0.5856  3.0739  0.7563  2.7043  0.9254  17.392  2.1744 15.958  3.0095 1.434124       3.712863  
1 1 1 5  27 26 o 40.068  0.9134 16.056  0.7143  15.684  0.9104  16.651  1.1519  39.496  1.1525 40.639  1.4172 -1.143578      1.826718  
1 1 1 5  27 27 o 36.594  0.9690 13.387  0.6918  12.973  0.8798  14.057  1.1197  35.892  1.2256 37.296  1.5011 -1.404247      1.937907  
1 1 1 5  27 28 o 8.3154  2.2375 0.5223  0.5404  0.8631  0.6931  -0.0061 0.8631  9.2522  3.1385 7.3785  3.1899 1.873719       4.475028  
1 1 1 5  27 29 o 15.673  1.9008 2.6742  0.5633  2.8319  0.7285  2.4396  0.8886  16.514  2.2055 14.832  3.0965 1.682014       3.801626  
1 1 1 5  27 30 o 37.248  0.9602 14.132  0.6949  14.238  0.8859  13.962  1.1203  37.502  1.1812 36.993  1.5142 0.5088959      1.920407  
1 1 1 5  27 31 f 10.254  2.5521 1.0758  0.6360  0.8865  0.8050  1.3901  1.0374  9.3548  3.3647 11.154  3.8381 -1.798903      5.104146  
1 1 1 5  27 32 o 18.278  2.0178 3.6172  0.7302  3.1711  0.9542  4.2476  1.1342  16.970  2.8113 19.586  2.8953 -2.615873      4.035612  
1 1 1 5  27 33 o 23.566  1.4018 5.8981  0.6543  5.9029  0.8686  5.8917  0.9946  23.676  1.8343 23.456  2.1202 0.2200279      2.803569  
1 1 1 5  27 34 o 16.595  2.1337 3.3924  0.6392  2.7447  1.0810  3.7407  0.7927  14.600  3.6966 18.590  2.1319 -3.990126      4.267346  
1 1 1 5  27 35 o 15.774  2.4519 3.1432  0.7530  3.0608  1.0629  3.2263  1.0669  15.524  3.5061 16.024  3.4286 -0.5002241     4.903875  
1 1 1 5  27 36 o 8.9948  2.5358 0.9727  0.6738  1.1911  1.0648  0.8268  0.8702  9.5006  3.7686 8.4889  3.3939 1.011737       5.071624  
1 1 1 5  27 37 o 9.5082  2.5704 1.2525  0.6841  1.1332  1.0676  1.3355  0.8910  9.2245  3.7296 9.7920  3.5381 -0.5674410     5.140864  
1 1 1 5  27 38 o 10.918  2.7138 1.8850  0.7256  2.1178  1.1476  1.7300  0.9366  11.218  4.0192 10.618  3.6476 0.5998220      5.427596  
1 1 1 5  28 0  o 111.268 1.1441 123.910 2.5454  123.910 2.5454  123.910 2.5454  111.268 1.1441 111.268 1.1441 0.000000       0.000000  
1 1 1 5  28 1  o 40.628  0.8211 16.519  0.6671  16.286  0.9334  16.763  0.9536  40.334  1.1571 40.921  1.1652 -0.5866508     1.642126  
1 1 1 5  28 2  o 43.241  0.8125 18.699  0.7023  19.547  1.0102  17.905  0.9770  44.189  1.1430 42.292  1.1551 1.897396       1.625027  
1 1 1 5  28 3  o 132.335 0.9573 175.327 2.5097  175.753 3.8242  175.003 3.3261  132.464 1.4435 132.207 1.2579 0.2570190      1.914697  
1 1 1 5  28 4  o 84.442  0.7890 71.419  1.3243  70.959  1.9830  71.789  1.7791  84.192  1.1777 84.692  1.0503 -0.5005722     1.578016  
1 1 1 5  28 5  o 53.059  0.9248 28.408  0.9692  29.794  1.2929  26.630  1.4645  54.554  1.1850 51.565  1.4201 2.989895       1.849529  
1 1 1 5  28 6  o 13.950  2.3406 1.9801  0.6395  1.6188  0.8325  2.5004  0.9989  12.450  3.2923 15.451  3.3277 -3.001196      4.681135  
1 1 1 5  28 7  f 92.193  0.9532 85.352  1.7375  86.760  2.3005  83.482  2.6509  93.091  1.2356 91.295  1.4518 1.795685       1.906469  
1 1 1 5  28 8  o 126.670 1.2057 160.828 3.0545  160.864 4.3210  160.793 4.3185  126.684 1.7054 126.656 1.7048 0.2777863E-01  2.411406  
1 1 1 5  28 9  o 38.096  1.0840 14.421  0.8168  13.775  1.0681  15.332  1.2676  37.081  1.4402 39.111  1.6205 -2.030048      2.167979  
1 1 1 5  28 10 o 7.5931  2.2712 0.0369  0.5958  0.1325  0.8257  -0.0669 0.8606  7.7424  3.2226 7.4438  3.2012 0.2986450      4.542326  
1 1 1 5  28 11 o 83.356  0.8546 69.506  1.4239  67.397  1.9747  71.789  2.0550  82.041  1.2035 84.671  1.2135 -2.630150      1.709103  
1 1 1 5  28 12 o 18.865  1.6178 3.5305  0.6064  4.0926  0.9177  3.0949  0.8079  20.181  2.2737 17.549  2.3019 2.632420       3.235517  
1 1 1 5  28 13 o 21.446  1.3821 4.6225  0.5908  5.1160  0.8431  4.1461  0.8282  22.576  1.8672 20.316  2.0383 2.259726       2.764254  
1 1 1 5  28 14 o 34.621  0.9485 12.008  0.6567  11.803  0.9193  12.222  0.9383  34.319  1.3394 34.923  1.3433 -0.6039772     1.896996  
1 1 1 5  28 15 o 117.325 0.9152 137.817 2.1247  137.280 2.8054  138.539 3.2537  117.072 1.1982 117.577 1.3837 -0.5044022     1.830325  
1 1 1 5  28 16 o 80.201  0.7605 64.417  1.2198  64.266  1.7234  64.568  1.7269  80.106  1.0757 80.295  1.0753 -0.1882401     1.520995  
1 1 1 5  28 17 f 50.032  0.8216 25.069  0.8218  26.124  1.1763  24.064  1.1487  51.060  1.1519 49.004  1.1720 2.056114       1.643284  
1 1 1 5  28 18 f 63.484  0.7683 40.380  0.9755  40.779  1.3785  39.979  1.3807  63.799  1.0803 63.168  1.0929 0.6308975      1.536698  
1 1 1 5  28 19 o 47.091  0.8473 22.391  0.7706  22.863  0.9764  21.611  1.2548  47.770  1.0220 46.412  1.3518 1.358616       1.694661  
1 1 1 5  28 20 o 42.559  0.9021 18.324  0.7471  18.872  0.9604  17.485  1.1891  43.388  1.1067 41.729  1.4248 1.659145       1.804105  
1 1 1 5  28 21 o 32.951  1.1628 10.918  0.7661  10.982  1.0981  10.857  1.0692  33.044  1.6616 32.859  1.6270 0.1851044      2.325523  
1 1 1 5  28 22 o 14.689  2.3390 2.4830  0.6607  2.9581  0.8092  1.5323  1.1446  17.075  2.3695 12.303  4.0334 4.771883       4.677902  
1 1 1 5  28 23 o 18.909  1.6412 3.7509  0.5939  4.1228  0.7629  3.1787  0.9463  20.190  1.8893 17.628  2.6841 2.562334       3.282372  
1 1 1 5  28 24 o 39.394  0.9394 15.726  0.7207  16.101  0.9261  15.150  1.1476  40.025  1.1569 38.764  1.4803 1.261398       1.878775  
1 1 1 5  28 25 o 47.586  0.8501 23.041  0.7908  24.127  1.0302  21.482  1.2339  49.002  1.0512 46.170  1.3363 2.832069       1.700194  
1 1 1 5  28 26 o 19.482  1.5161 3.8093  0.5790  3.5273  0.7378  4.2613  0.9342  18.594  1.9840 20.370  2.2931 -1.775608      3.032274  
1 1 1 5  28 27 o 22.972  1.3019 5.3202  0.5867  5.0070  0.7503  5.8127  0.9411  22.156  1.6933 23.788  1.9781 -1.631351      2.603869  
1 1 1 5  28 28 o 21.894  1.3481 5.0138  0.5711  5.2971  0.7347  4.5811  0.9079  22.777  1.6128 21.010  2.1607 1.766600       2.696236  
1 1 1 5  28 29 f 7.2740  2.1608 0.1912  0.5310  0.3784  0.6659  -0.1354 0.8798  7.4654  2.9743 7.0827  3.1352 0.3827081      4.321576  
1 1 1 5  28 30 o 13.100  2.4886 1.9380  0.6487  1.7260  0.8152  2.3040  1.0712  12.258  3.2653 13.942  3.7564 -1.683965      4.977288  
1 1 1 5  28 31 o 16.981  2.0977 3.1570  0.6752  2.8426  0.8434  3.7178  1.1265  16.124  2.6155 17.838  3.2803 -1.714684      4.195380  
1 1 1 5  28 32 o 15.455  2.0054 2.9157  0.5689  3.4945  0.7290  2.0139  0.9100  18.126  2.0109 12.785  3.4704 5.341283       4.010888  
1 1 1 5  28 33 o 8.5038  2.2367 0.7388  0.5572  1.2013  0.7180  0.0389  0.8834  9.9349  3.1914 7.0726  3.1348 2.862295       4.473481  
1 1 1 5  28 34 o 9.2697  2.4780 0.8990  0.6149  0.5811  0.7683  1.4656  1.0257  7.9318  3.1816 10.608  3.7999 -2.675799      4.956003  
1 1 1 5  28 35 o 6.4522  2.0443 -0.0729 0.5672  0.3528  0.7723  -0.5712 0.8356  7.1572  3.0537 5.7473  2.7188 1.409969       4.088690  
1 1 1 5  28 36 o 6.9571  2.1737 0.2040  0.5880  0.1085  0.7734  0.3347  0.9051  6.5706  2.9200 7.3437  3.2207 -0.7731199     4.347380  
1 1 1 5  28 37 o 12.413  2.4299 2.2649  0.6718  3.1133  0.9498  1.4154  0.9504  15.148  3.2305 9.6777  3.6307 5.469877       4.859864  
1 1 1 5  29 0  o 109.246 1.5755 119.550 3.4408  119.550 3.4408  119.550 3.4408  109.246 1.5755 109.246 1.5755 0.000000       0.000000  
1 1 1 5  29 1  o 80.077  1.0009 64.200  1.6024  62.884  2.2315  65.601  2.3024  79.231  1.4082 80.923  1.4226 -1.692169      2.001735  
1 1 1 5  29 2  o 40.777  1.1102 16.655  0.9051  17.048  1.2992  16.284  1.2618  41.244  1.5750 40.310  1.5651 0.9342461      2.220375  
1 1 1 5  29 3  o 74.956  0.9870 56.281  1.4796  55.982  2.0826  56.586  2.1023  74.755  1.3930 75.158  1.3986 -0.4021225     1.973946  
1 1 1 5  29 4  o 92.240  1.0385 85.190  1.9150  87.210  2.7598  83.315  2.6595  93.292  1.4791 91.187  1.4582 2.104355       2.077094  
1 1 1 5  29 5  o 80.689  0.9271 64.938  1.4702  63.773  1.9017  66.669  2.3179  79.805  1.1914 81.574  1.4207 -1.768692      1.854173  
1 1 1 5  29 6  o 47.577  0.8987 22.548  0.8529  20.875  1.1571  24.538  1.2619  45.656  1.2672 49.499  1.2747 -3.842964      1.797428  
1 1 1 5  29 7  o 100.510 0.9018 101.162 1.8126  102.057 2.5820  100.292 2.5453  100.948 1.2789 100.072 1.2717 0.8759842      1.803532  
1 1 1 5  29 8  o 40.114  0.9278 16.200  0.7371  15.466  1.1089  16.780  0.9867  39.291  1.4111 40.936  1.2052 -1.645294      1.855693  
1 1 1 5  29 9  o 21.199  1.3572 4.5098  0.5753  4.5842  0.8220  4.4384  0.8055  21.371  1.9232 21.028  1.9154 0.3424473      2.714329  
1 1 1 5  29 10 o 74.017  0.7359 54.848  1.0894  55.299  1.5511  54.409  1.5304  74.317  1.0435 73.717  1.0380 0.6002960      1.471873  
1 1 1 5  29 11 o 58.683  0.7512 34.462  0.8814  35.442  1.2646  33.536  1.2292  59.494  1.0628 57.872  1.0620 1.621311       1.502493  
1 1 1 5  29 12 o 74.523  0.7469 55.571  1.1128  54.264  1.5493  56.964  1.5994  73.618  1.0522 75.427  1.0602 -1.808693      1.493767  
1 1 1 5  29 13 o 10.708  2.3415 1.1571  0.5551  1.3065  0.7782  1.0024  0.7920  11.245  3.2670 10.171  3.3551 1.073550       4.682998  
1 1 1 5  29 14 o 8.3264  2.2987 0.4293  0.5543  0.3680  0.7764  0.4930  0.7916  8.1244  3.2194 8.5284  3.2820 -0.4040375     4.597407  
1 1 1 5  29 15 o 36.418  0.9400 13.297  0.6840  12.537  0.9595  14.083  0.9755  35.358  1.3568 37.478  1.3014 -2.120922      1.880044  
1 1 1 5  29 16 o 61.892  0.8512 38.521  1.0358  39.095  1.3521  37.706  1.6114  62.466  1.0823 61.318  1.3140 1.147800       1.702303  
1 1 1 5  29 17 o 57.027  0.7923 32.596  0.9036  32.591  1.2742  32.601  1.2817  57.023  1.1172 57.032  1.1237 -0.8792877E-02 1.584576  
1 1 1 5  29 18 f 26.916  1.1850 7.2831  0.6377  7.0158  0.8931  7.5612  0.9108  26.411  1.6907 27.421  1.6608 -1.010098      2.369943  
1 1 1 5  29 19 o 36.694  1.0099 13.420  0.7372  12.596  0.9829  14.480  1.1144  35.419  1.3876 37.968  1.4676 -2.548229      2.019714  
1 1 1 5  29 20 o 38.140  1.0494 14.613  0.7999  15.400  1.1494  13.873  1.1139  39.137  1.4684 37.142  1.4995 1.995132       2.098746  
1 1 1 5  29 21 o 19.802  1.5727 3.9452  0.6152  3.7658  0.8020  4.2018  0.9591  19.278  2.0801 20.326  2.3593 -1.047457      3.145335  
1 1 1 5  29 22 o 39.832  0.9097 15.964  0.7065  15.977  0.9039  15.944  1.1326  39.880  1.1333 39.785  1.4234 0.9455109E-01  1.819425  
1 1 1 5  29 23 o 13.026  2.0872 1.9617  0.5544  2.6155  0.7130  0.9617  0.8818  16.008  2.2269 10.044  3.5307 5.963529       4.174332  
1 1 1 5  29 24 o 9.8197  2.1929 0.6413  0.5494  -0.1399 0.6985  1.9082  0.8895  6.4206  2.8225 13.219  3.3570 -6.798199      4.385882  
1 1 1 5  29 25 o 7.3426  2.1675 0.1784  0.5293  0.3230  0.6835  -0.0383 0.8367  7.4726  2.9994 7.2125  3.1297 0.2600412      4.334966  
1 1 1 5  29 26 o 7.5502  2.1450 0.0325  0.5278  -0.5280 0.6762  0.9064  0.8444  5.4971  2.5539 9.6032  3.4470 -4.106092      4.290021  
1 1 1 5  29 27 o 7.1410  2.1436 0.1294  0.5211  0.1393  0.6619  0.1131  0.8451  6.8079  2.8623 7.4741  3.1918 -0.6661830     4.287224  
1 1 1 5  29 28 o 20.249  1.4720 4.3356  0.5704  4.5295  0.7208  4.0108  0.9330  20.992  1.7169 19.506  2.3915 1.485744       2.944013  
1 1 1 5  29 29 o 33.509  1.0806 11.464  0.7188  11.103  0.9539  11.939  1.0936  32.943  1.4477 34.074  1.6047 -1.130737      2.161249  
1 1 1 5  29 30 o 26.298  1.5097 7.4819  0.7533  7.7493  0.9417  7.0066  1.2554  27.245  1.7281 25.350  2.4760 1.894648       3.019483  
1 1 1 5  29 31 o 22.134  1.5369 5.6414  0.6215  6.7517  0.7965  3.9124  0.9939  25.499  1.5618 18.770  2.6475 6.728334       3.073811  
1 1 1 5  29 32 o 14.680  2.0795 2.5361  0.5782  2.4105  0.7406  2.7322  0.9252  14.419  2.6685 14.942  3.1899 -0.5231466     4.158905  
1 1 1 5  29 33 o 30.287  1.2559 9.5013  0.7300  8.8582  0.9009  10.731  1.2458  29.055  1.5504 31.519  1.9763 -2.464367      2.511822  
1 1 1 5  29 34 o 7.2827  2.2573 0.2079  0.5833  -0.0057 0.7007  0.6900  1.0526  6.1715  2.7599 8.3938  3.5727 -2.222335      4.514559  
1 1 1 5  29 35 o 6.5303  2.0934 -0.0358 0.5828  -0.2456 0.7601  0.2634  0.9078  5.8787  2.7221 7.1819  3.1812 -1.303237      4.186852  
1 1 1 5  29 36 o 21.327  1.6771 5.3884  0.7139  5.0511  1.0092  5.7263  1.0100  20.537  2.4569 22.117  2.2834 -1.579599      3.354196  
1 1 1 5  30 0  o 71.535  1.2181 51.256  1.7416  51.256  1.7416  51.256  1.7416  71.535  1.2181 71.535  1.2181 -0.000000      0.000000  
1 1 1 5  30 1  o 58.567  0.7492 34.306  0.8771  32.756  1.2204  35.963  1.2614  57.199  1.0668 59.936  1.0523 -2.736195      1.498440  
1 1 1 5  30 2  o 63.235  0.7348 40.032  0.9294  40.000  1.3133  40.064  1.3153  63.210  1.0388 63.260  1.0396 -0.5034637E-01 1.469697  
1 1 1 5  30 3  o 96.130  0.7741 92.492  1.4879  91.081  2.0741  93.987  2.1357  95.376  1.0873 96.884  1.1022 -1.507851      1.548263  
1 1 1 5  30 4  o 25.459  1.1854 6.4963  0.6025  5.9696  0.8388  7.0578  0.8660  24.392  1.7193 26.527  1.6323 -2.134659      2.370761  
1 1 1 5  30 5  o 18.199  1.5335 3.3457  0.5523  2.7652  0.7743  3.9470  0.7880  16.576  2.3355 19.821  1.9879 -3.245152      3.066909  
1 1 1 5  30 6  o 76.816  0.7380 58.947  1.1323  61.663  1.6550  56.557  1.5525  78.474  1.0545 75.157  1.0328 3.317154       1.476036  
1 1 1 5  30 7  o 58.507  0.7460 34.237  0.8724  33.084  1.2100  35.484  1.2592  57.483  1.0525 59.531  1.0576 -2.047867      1.492028  
1 1 1 5  30 8  o 25.784  1.1804 6.6933  0.6033  7.8139  0.8614  5.6141  0.8453  27.916  1.5428 23.652  1.7869 4.264311       2.360761  
1 1 1 5  30 9  o 83.108  0.7525 69.159  1.2508  68.918  1.7627  69.403  1.7752  82.962  1.0624 83.253  1.0661 -0.2909622     1.505091  
1 1 1 5  30 10 o 27.034  1.1593 7.3451  0.6247  6.6243  0.8793  8.0798  0.8877  25.688  1.7115 28.379  1.5640 -2.691147      2.318512  
1 1 1 5  30 11 o 92.605  0.8410 85.825  1.5395  86.654  2.3703  85.221  2.0246  92.977  1.2747 92.233  1.0975 0.7436600      1.682086  
1 1 1 5  30 12 o 17.160  1.6962 2.9710  0.5821  2.9963  0.8207  2.9453  0.8256  17.235  2.3811 17.085  2.4163 0.1494980      3.392351  
1 1 1 5  30 13 o 93.369  0.7880 87.352  1.4714  87.349  2.0834  87.354  2.0784  93.367  1.1157 93.370  1.1130 -0.3303528E-02 1.575921  
1 1 1 5  30 14 o 49.857  0.9053 25.121  0.8819  25.891  1.1417  23.983  1.3884  50.827  1.1231 48.886  1.4201 1.941479       1.810525  
1 1 1 5  30 15 o 15.008  1.9719 2.3582  0.5703  2.2866  0.8097  2.4287  0.8034  14.769  2.8428 15.248  2.7335 -0.4796457     3.943766  
1 1 1 5  30 16 o 17.193  1.6817 2.9927  0.5775  3.1697  0.8164  2.8156  0.8169  17.708  2.3053 16.678  2.4491 1.029978       3.363360  
1 1 1 5  30 17 o 39.978  0.8966 16.031  0.7167  15.637  1.0029  16.444  1.0247  39.475  1.2703 40.481  1.2656 -1.006577      1.793184  
1 1 1 5  30 18 o 38.445  0.9661 14.793  0.7388  14.326  0.9877  15.387  1.1129  37.767  1.3077 39.124  1.4223 -1.357014      1.932115  
1 1 1 5  30 19 o 8.4608  2.2927 0.0862  0.6341  1.1953  0.9201  -0.9173 0.8752  10.924  3.6162 5.9980  2.8194 4.925583       4.585445  
1 1 1 5  30 20 o 71.749  0.8241 51.484  1.1731  49.896  1.5532  53.593  1.7898  70.486  1.1018 73.013  1.2257 -2.527145      1.648107  
1 1 1 5  30 21 o 34.338  0.9887 11.791  0.6589  11.505  0.8317  12.272  1.0796  33.815  1.2298 34.861  1.5484 -1.046227      1.977354  
1 1 1 5  30 22 o 19.304  1.5113 3.8498  0.5681  4.0311  0.7356  3.5819  0.8944  19.924  1.8461 18.684  2.3934 1.239668       3.022662  
1 1 1 5  30 23 o 27.149  1.1405 7.4260  0.6013  7.2721  0.7604  7.6826  0.9821  26.820  1.4177 27.479  1.7870 -0.6588936     2.281068  
1 1 1 5  30 24 o 46.584  0.8415 22.111  0.7631  22.803  0.9819  21.055  1.2125  47.571  1.0320 45.597  1.3296 1.974236       1.683096  
1 1 1 5  30 25 o 13.242  2.1367 1.9550  0.5411  1.9919  0.6852  1.8939  0.8819  13.544  2.6233 12.939  3.3734 0.6048756      4.273382  
1 1 1 5  30 26 o 16.240  1.7912 2.8308  0.5485  2.8565  0.6974  2.7891  0.8883  16.573  2.1039 15.907  2.8995 0.6658468      3.582402  
1 1 1 5  30 27 o 22.436  1.3148 5.1673  0.5720  5.0480  0.7220  5.3682  0.9374  22.178  1.6278 22.694  2.0653 -0.5157642     2.629633  
1 1 1 5  30 28 o 29.500  1.1688 8.9958  0.6842  8.9906  0.9133  9.0025  1.0330  29.551  1.5454 29.449  1.7538 0.1018715      2.337534  
1 1 1 5  30 29 o 14.539  2.3644 2.5666  0.6605  2.6217  0.8401  2.4774  1.0689  15.067  2.8910 14.012  3.7422 1.055183       4.728841  
1 1 1 5  30 30 f 9.1551  3.1800 0.9558  0.7135  0.9558  0.7135  ?       ?       9.1551  3.1800 ?       ?      ?              ?         
1 1 1 5  30 31 o 15.797  2.0048 2.9758  0.6029  3.3787  0.8056  2.4627  0.9089  17.508  2.3005 14.085  3.2839 3.423790       4.009533  
1 1 1 5  30 32 o 22.378  1.6987 5.8298  0.6997  6.2845  0.8667  4.9790  1.1856  24.236  1.7881 20.521  2.8888 3.715691       3.397371  
1 1 1 5  30 33 o 7.1588  2.0867 0.2160  0.5673  0.9407  0.7211  -0.9604 0.9189  8.7258  3.1801 5.5919  2.7026 3.133899       4.173375  
1 1 1 5  30 34 o 6.7753  2.1970 0.0097  0.6014  -0.0717 0.7013  0.2362  1.1694  5.9462  2.7023 7.6045  3.4648 -1.658250      4.393977  
1 1 1 5  30 35 o 19.025  1.8223 4.4273  0.6929  4.4069  0.9628  4.4493  0.9981  19.046  2.5276 19.005  2.6259 0.4126358E-01  3.644698  
1 1 1 5  31 0  o 16.927  2.4164 2.9739  0.7932  2.9739  0.7932  2.9739  0.7932  16.927  2.4164 16.927  2.4164 -0.000000      0.000000  
1 1 1 5  31 1  o 47.951  0.8007 23.027  0.7678  23.272  1.0877  22.785  1.0841  48.204  1.1282 47.697  1.1364 0.5071640      1.601372  
1 1 1 5  31 2  o 23.452  1.2564 5.5238  0.5884  5.1286  0.8273  5.9282  0.8369  22.601  1.8303 24.304  1.7217 -1.703600      2.512789  
1 1 1 5  31 3  o 71.264  0.7459 50.855  1.0631  50.243  1.4994  51.473  1.5075  70.833  1.0584 71.695  1.0513 -0.8619843     1.491837  
1 1 1 5  31 4  o 92.523  0.7789 85.741  1.4413  85.316  2.0363  86.168  2.0402  92.293  1.1032 92.753  1.0998 -0.4600525     1.557737  
1 1 1 5  31 5  o 83.318  0.7563 69.492  1.2598  68.251  1.7527  70.819  1.8121  82.550  1.0616 84.086  1.0775 -1.536507      1.512599  
1 1 1 5  31 6  o 13.481  2.1209 1.9246  0.5587  1.6168  0.8010  2.2162  0.7797  12.390  3.2079 14.571  2.7753 -2.180742      4.241773  
1 1 1 5  31 7  o 23.914  1.2449 5.7575  0.5937  6.2419  0.8383  5.2700  0.8410  24.930  1.6813 22.898  1.8364 2.032402       2.489769  
1 1 1 5  31 8  f 28.665  1.0953 8.2418  0.6252  9.3241  0.9008  7.2360  0.8684  30.484  1.4775 26.845  1.6174 3.638344       2.190655  
1 1 1 5  31 9  o 31.869  1.0123 10.191  0.6450  9.8746  0.9108  10.510  0.9136  31.371  1.4516 32.367  1.4112 -0.9961643     2.024557  
1 1 1 5  31 10 o 64.414  0.8089 41.404  1.0311  40.400  1.3554  42.784  1.5885  63.500  1.0673 65.329  1.2158 -1.828739      1.617782  
1 1 1 5  31 11 o 64.269  0.7638 41.392  0.9817  41.485  1.3869  41.299  1.3898  64.342  1.0778 64.196  1.0825 0.1450500      1.527525  
1 1 1 5  31 12 o 61.138  0.7663 37.436  0.9366  36.403  1.3030  38.541  1.3472  60.266  1.0810 62.010  1.0863 -1.743820      1.532550  
1 1 1 5  31 13 o 24.427  1.2522 6.0192  0.6064  7.0567  0.8696  5.0373  0.8460  26.492  1.6413 22.362  1.8916 4.129263       2.504359  
1 1 1 5  31 14 o 60.876  0.7754 37.131  0.9439  38.149  1.3533  36.168  1.3170  61.687  1.0969 60.064  1.0963 1.622879       1.550883  
1 1 1 5  31 15 o 9.7630  2.3329 0.8468  0.5701  0.3489  0.8010  1.3579  0.8115  8.1287  3.2537 11.397  3.3441 -3.268674      4.665740  
1 1 1 5  31 16 o 37.165  0.9249 13.873  0.6872  13.332  0.9621  14.436  0.9819  36.424  1.3206 37.906  1.2952 -1.481647      1.849746  
1 1 1 5  31 17 o 37.502  1.0359 14.171  0.7757  13.199  1.0931  15.156  1.1010  36.198  1.5099 38.806  1.4187 -2.607338      2.071782  
1 1 1 5  31 18 o 10.316  2.3752 0.9615  0.6085  1.6967  0.8832  0.2969  0.8397  12.550  3.4242 8.0820  3.2926 4.468125       4.750443  
1 1 1 5  31 19 o 10.860  2.3422 1.2405  0.5568  1.3971  0.7939  1.0889  0.7812  11.422  3.2937 10.298  3.3310 1.124067       4.684429  
1 1 1 5  31 20 o 19.287  1.5138 3.7962  0.5836  3.9744  0.8320  3.6236  0.8189  19.738  2.1075 18.835  2.1738 0.9030609      3.027682  
1 1 1 5  31 21 o 25.831  1.1752 6.7183  0.5913  6.5460  0.7509  6.9995  0.9595  25.438  1.4759 26.224  1.8293 -0.7860088     2.350496  
1 1 1 5  31 22 o 7.0031  2.1198 0.0437  0.5145  -0.0251 0.6520  0.1572  0.8375  6.3988  2.7696 7.6073  3.2101 -1.208432      4.239697  
1 1 1 5  31 23 o 10.505  2.2932 1.1408  0.5291  0.8338  0.6808  1.6092  0.8410  9.0500  3.1097 11.961  3.3713 -2.910957      4.586490  
1 1 1 5  31 24 o 53.599  0.8156 28.855  0.8461  28.258  1.0648  29.878  1.3938  52.926  1.0059 54.273  1.2841 -1.346638      1.631188  
1 1 1 5  31 25 o 25.326  1.2020 6.5867  0.5937  6.5729  0.7602  6.6083  0.9506  25.367  1.4984 25.284  1.8798 0.8338547E-01  2.403945  
1 1 1 5  31 26 o 6.1796  1.9362 -0.3336 0.5233  0.2879  0.6680  -1.3210 0.8419  7.1563  2.9296 5.2028  2.5326 1.953440       3.872481  
1 1 1 5  31 27 o 24.137  1.3462 6.0393  0.6451  5.3402  0.8535  6.9711  0.9853  22.537  1.8934 25.736  1.9142 -3.198561      2.692459  
1 1 1 5  31 28 o 8.2427  2.3992 0.1792  0.6327  -0.3595 0.7726  1.2765  1.1027  6.0528  2.7796 10.433  3.9114 -4.379725      4.798435  
1 1 1 5  31 29 o 14.571  2.2843 2.4860  0.5984  2.3339  0.7064  2.8726  1.1262  14.289  2.5650 14.853  3.7806 -0.5636206     4.568587  
1 1 1 5  31 30 o 7.3142  2.2662 0.1746  0.6226  0.3372  0.7630  -0.1492 1.0769  7.3129  3.0738 7.3155  3.3310 -0.2690792E-02 4.532479  
1 1 1 5  31 31 o 8.1163  2.3680 0.3773  0.6193  -0.1484 0.7649  1.3775  1.0551  6.1740  2.8101 10.059  3.8122 -3.884651      4.736031  
1 1 1 5  31 32 o 17.787  1.8238 3.7585  0.6013  3.9304  0.7633  3.4771  0.9764  18.877  2.0217 16.697  3.0360 2.179749       3.647535  
1 1 1 5  31 33 o 9.4500  2.5402 1.1617  0.6091  0.9292  0.7167  1.7663  1.1559  8.4612  3.1572 10.439  3.9803 -1.977590      5.080384  
1 1 1 5  31 34 o 6.5308  2.1758 -0.3082 0.6468  -0.6753 0.7679  0.5888  1.2003  5.1784  2.4957 7.8831  3.5648 -2.704674      4.351606  
1 1 1 5  32 0  o 113.477 1.1897 128.959 2.6994  128.959 2.6994  128.959 2.6994  113.477 1.1897 113.477 1.1897 -0.000000      0.000000  
1 1 1 5  32 1  o 20.301  1.4471 4.1536  0.5868  4.2622  0.8163  4.0376  0.8441  20.580  1.9833 20.022  2.1079 0.5577297      2.894222  
1 1 1 5  32 2  o 13.786  2.1086 2.0001  0.5649  2.1747  0.8049  1.8306  0.7930  14.400  2.8968 13.171  3.0650 1.228492       4.217264  
1 1 1 5  32 3  o 23.756  1.4371 5.8605  0.6614  4.5912  0.9892  6.8868  0.8894  21.332  2.3185 26.180  1.6986 -4.847845      2.874141  
1 1 1 5  32 4  f 99.263  0.8001 98.723  1.5883  97.450  2.2238  100.048 2.2692  98.611  1.1276 99.915  1.1355 -1.304390      1.600284  
1 1 1 5  32 5  o 77.338  0.7636 59.883  1.1806  61.807  1.6993  58.087  1.6414  78.537  1.0818 76.138  1.0779 2.399666       1.527176  
1 1 1 5  32 6  o 25.284  1.2225 6.4273  0.6181  6.5966  0.8769  6.2601  0.8713  25.616  1.7117 24.951  1.7459 0.6645718      2.445030  
1 1 1 5  32 7  o 13.950  2.0526 2.0249  0.5650  1.5510  0.7899  2.5214  0.8084  12.119  3.2080 15.781  2.5615 -3.661746      4.105143  
1 1 1 5  32 8  f 38.813  0.9075 15.110  0.7041  15.798  1.0041  14.445  0.9876  39.684  1.2652 37.943  1.3015 1.740433       1.815061  
1 1 1 5  32 9  o 26.168  1.1730 6.8912  0.6131  7.3023  0.8680  6.4819  0.8661  26.951  1.6104 25.384  1.7059 1.567089       2.345971  
1 1 1 5  32 10 o 44.742  0.8435 20.077  0.7548  20.066  1.0660  20.088  1.0689  44.730  1.1916 44.754  1.1941 -0.2380753E-01 1.686958  
1 1 1 5  32 11 o 30.314  1.0590 9.2376  0.6418  9.0405  0.9142  9.4292  0.9012  29.992  1.5240 30.636  1.4709 -0.6431522     2.118084  
1 1 1 5  32 12 o 61.092  0.7692 37.429  0.9399  37.244  1.3268  37.615  1.3316  60.941  1.0886 61.244  1.0871 -0.3031158     1.538475  
1 1 1 5  32 13 o 37.228  0.9281 13.924  0.6908  13.414  0.9709  14.447  0.9830  36.535  1.3287 37.920  1.2962 -1.385002      1.856181  
1 1 1 5  32 14 o 32.515  1.0077 10.630  0.6536  11.706  0.9401  9.6241  0.9094  34.113  1.3780 30.918  1.4706 3.194241       2.015329  
1 1 1 5  32 15 o 11.906  2.2479 1.5170  0.5489  1.7411  0.7774  1.2943  0.7750  12.739  3.0808 11.073  3.2742 1.665024       4.495778  
1 1 1 5  32 16 o 35.575  1.0693 12.754  0.7604  13.301  1.0959  12.246  1.0560  36.311  1.5091 34.840  1.5154 1.471092       2.138659  
1 1 1 5  32 17 o 17.438  1.9071 3.2310  0.6237  4.3564  0.8978  2.1811  0.8672  20.664  2.1723 14.212  3.1351 6.452571       3.814170  
1 1 1 5  32 18 o 27.678  1.1132 7.7483  0.6162  7.6410  0.8666  7.8581  0.8763  27.484  1.5765 27.872  1.5720 -0.3886585     2.226337  
1 1 1 5  32 19 o 25.394  1.1927 6.5480  0.6056  6.7187  0.8636  6.3828  0.8496  25.721  1.6788 25.066  1.6947 0.6549606      2.385429  
1 1 1 5  32 20 f 24.193  1.2313 5.9778  0.5946  6.4655  0.8480  5.5060  0.8341  25.181  1.6838 23.206  1.7971 1.974720       2.462689  
1 1 1 5  32 21 o 24.586  1.3045 6.2343  0.6379  6.5345  0.8719  5.8885  0.9357  25.266  1.7254 23.906  1.9569 1.360107       2.608962  
1 1 1 5  32 22 f 15.222  1.8377 2.4399  0.5359  2.2752  0.6843  2.7011  0.8619  14.747  2.3200 15.697  2.8507 -0.9493876     3.675470  
1 1 1 5  32 23 o 43.141  0.8782 18.886  0.7358  18.902  0.9359  18.860  1.1908  43.239  1.0822 43.044  1.3833 0.1956444      1.756318  
1 1 1 5  32 24 o 17.725  1.6475 3.3443  0.5600  3.4182  0.7054  3.2183  0.9210  18.135  1.9448 17.314  2.6598 0.8212891      3.295002  
1 1 1 5  32 25 o 24.899  1.2335 6.4749  0.5920  6.5594  0.7479  6.3331  0.9686  25.251  1.4810 24.547  1.9729 0.7037582      2.466975  
1 1 1 5  32 26 f 7.0661  2.1658 0.1015  0.5727  0.3262  0.7684  -0.1792 0.8588  7.4344  3.1025 6.6978  3.0229 0.7366085      4.331658  
1 1 1 5  32 27 o 7.0540  2.2253 -0.0508 0.6220  -0.1131 0.7906  0.0504  1.0077  6.5413  2.9283 7.5668  3.3517 -1.025526      4.450679  
1 1 1 5  32 28 o 31.991  1.2324 10.202  0.7089  9.4422  0.8248  12.351  1.3867  30.188  1.3660 33.794  2.0517 -3.606356      2.464889  
1 1 1 5  32 29 o 6.6155  2.1411 -0.1758 0.6071  -0.1250 0.7415  -0.2791 1.0572  6.2139  2.8064 7.0171  3.2343 -0.8032084     4.282114  
1 1 1 5  32 30 o 6.0030  2.0055 -0.4571 0.6010  -0.3723 0.7365  -0.6261 1.0400  5.6560  2.6421 6.3501  3.0178 -0.6940918     4.010987  
1 1 1 5  32 31 o 7.1195  2.1579 0.3554  0.5468  0.4723  0.6900  0.1580  0.8965  7.2163  2.9697 7.0228  3.1317 0.1935091      4.315897  
1 1 1 5  32 32 f 5.9668  1.9894 -0.3229 0.5874  -0.0864 0.6855  -0.9758 1.1391  5.8333  2.6565 6.1003  2.9619 -0.2669425     3.978704  
1 1 1 5  32 33 o 20.758  2.0603 5.8608  0.7138  6.3818  0.8642  4.7426  1.2661  23.840  1.8125 17.677  3.7006 6.163778       4.120600  
1 1 1 5  33 0  o 63.896  1.0824 40.911  1.3823  40.911  1.3823  40.911  1.3823  63.896  1.0824 63.896  1.0824 0.000000       0.000000  
1 1 1 5  33 1  o 67.617  0.7595 45.827  1.0271  46.119  1.4581  45.539  1.4470  67.831  1.0748 67.403  1.0734 0.4282379      1.519012  
1 1 1 5  33 2  o 40.526  0.8946 16.469  0.7249  16.880  1.0399  16.080  1.0110  41.017  1.2676 40.035  1.2627 0.9828262      1.789213  
1 1 1 5  33 3  f 51.531  0.7979 26.583  0.8215  28.352  1.1859  24.951  1.1391  53.179  1.1150 49.884  1.1417 3.294533       1.595880  
1 1 1 5  33 4  o 41.401  0.8697 17.196  0.7199  17.651  1.0195  16.743  1.0167  41.948  1.2152 40.853  1.2443 1.095165       1.739305  
1 1 1 5  33 5  o 45.683  0.8384 20.933  0.7659  21.230  1.0815  20.634  1.0848  46.009  1.1753 45.357  1.1959 0.6528931      1.676703  
1 1 1 5  33 6  o 36.479  0.9274 13.357  0.6763  12.828  0.9516  13.897  0.9615  35.747  1.3310 37.211  1.2919 -1.463989      1.854892  
1 1 1 5  33 7  o 54.782  0.7929 30.101  0.8686  29.408  1.2276  30.797  1.2292  54.148  1.1335 55.415  1.1091 -1.266811      1.585867  
1 1 1 5  33 8  o 109.287 0.8371 119.838 1.8294  121.281 2.6167  118.457 2.5587  109.929 1.1902 108.646 1.1775 1.283028       1.674255  
1 1 1 5  33 9  o 63.490  0.7678 40.441  0.9750  39.780  1.3734  41.113  1.3842  62.967  1.0906 64.014  1.0812 -1.047592      1.535698  
1 1 1 5  33 10 o 76.119  0.7615 58.140  1.1592  57.527  1.6306  58.767  1.6482  75.713  1.0768 76.525  1.0769 -0.8115921     1.522907  
1 1 1 5  33 11 o 31.821  1.0146 10.200  0.6453  10.018  0.9239  10.372  0.9018  31.540  1.4646 32.102  1.4045 -0.5615845     2.029192  
1 1 1 5  33 12 o 8.9537  2.2976 0.6911  0.5364  0.5123  0.7572  0.8712  0.7601  8.3742  3.2132 9.5332  3.2849 -1.158979      4.595117  
1 1 1 5  33 13 o 24.445  1.2660 5.9894  0.6153  5.4996  0.8180  6.6279  0.9339  23.312  1.7546 25.579  1.8256 -2.267267      2.532014  
1 1 1 5  33 14 o 21.892  1.4829 4.9174  0.6441  4.3315  0.9274  5.4631  0.8951  20.592  2.2519 23.191  1.9299 -2.598782      2.965724  
1 1 1 5  33 15 o 13.877  2.2152 2.1086  0.6036  1.6622  0.8698  2.5232  0.8382  12.367  3.4089 15.386  2.8299 -3.018836      4.430449  
1 1 1 5  33 16 o 23.951  1.2808 5.8201  0.6107  5.9506  0.9124  5.7141  0.8221  24.177  1.8868 23.725  1.7325 0.4523506      2.561592  
1 1 1 5  33 17 o 33.011  0.9709 11.016  0.6407  10.547  0.8954  11.508  0.9171  32.288  1.3867 33.734  1.3592 -1.446640      1.941748  
1 1 1 5  33 18 o 33.509  0.9826 11.353  0.6559  12.854  0.9544  10.010  0.9029  35.617  1.3397 31.401  1.4377 4.216505       1.965172  
1 1 1 5  33 19 o 7.7159  2.1556 0.2494  0.5334  0.8525  0.7597  -0.3372 0.7492  9.2524  3.2747 6.1795  2.8042 3.072898       4.311265  
1 1 1 5  33 20 o 44.524  0.8554 20.074  0.7616  20.434  1.0812  19.720  1.0730  44.923  1.2034 44.125  1.2159 0.7978630      1.710722  
1 1 1 5  33 21 f 18.274  1.5671 3.5045  0.5680  2.9819  0.7975  4.0425  0.8092  16.830  2.3694 19.719  2.0518 -2.889738      3.134280  
1 1 1 5  33 22 o 25.344  1.2322 6.9373  0.5917  8.0690  0.7701  5.3065  0.9244  28.136  1.3685 22.553  2.0495 5.582724       2.464401  
1 1 1 5  33 23 o 27.266  1.1314 7.4486  0.6016  6.7234  0.7569  8.6928  0.9914  25.579  1.4796 28.953  1.7120 -3.374437      2.262768  
1 1 1 5  33 24 o 16.649  1.7593 2.8879  0.5567  2.2370  0.6992  4.0159  0.9204  14.090  2.5770 19.208  2.3959 -5.118375      3.518682  
1 1 1 5  33 25 o 8.4888  2.4273 0.4954  0.6183  0.1854  0.7632  1.0875  1.0549  7.0785  3.0284 9.8990  3.7942 -2.820463      4.854610  
1 1 1 5  33 26 o 36.605  1.1887 14.082  0.8257  14.006  1.0195  14.225  1.4077  36.761  1.3866 36.450  1.9311 0.3109741      2.377338  
1 1 1 5  33 27 o 12.225  2.1777 1.9418  0.5841  2.5444  0.7521  1.0260  0.9272  15.063  2.4965 9.3865  3.5690 5.676153       4.355460  
1 1 1 5  33 28 o 9.9468  2.3896 1.3387  0.6098  1.6886  0.7535  0.6748  1.0380  11.452  3.1791 8.4415  3.5684 3.010601       4.779154  
1 1 1 5  33 29 o 9.9078  2.2919 1.3619  0.5885  1.7822  0.7080  0.4219  1.0587  11.881  2.9817 7.9343  3.4815 3.946889       4.583865  
1 1 1 5  33 30 o 6.9143  2.1435 0.2761  0.5492  0.2343  0.6895  0.3488  0.9085  6.5354  2.8386 7.2932  3.2125 -0.7578645     4.286926  
1 1 1 5  33 31 o 7.9773  2.4051 0.6945  0.6333  0.5974  0.7569  0.9212  1.1565  7.4540  3.0929 8.5005  3.6840 -1.046518      4.810182  
1 1 1 5  34 0  o 67.129  1.0761 45.174  1.4439  45.174  1.4439  45.174  1.4439  67.129  1.0761 67.129  1.0761 0.000000       0.000000  
1 1 1 5  34 1  o 35.059  0.9553 12.361  0.6696  11.925  0.9465  12.798  0.9472  34.436  1.3743 35.681  1.3274 -1.245132      1.910697  
1 1 1 5  34 2  o 34.472  0.9642 11.951  0.6647  12.073  0.9359  11.827  0.9443  34.651  1.3504 34.294  1.3768 0.3577271      1.928495  
1 1 1 5  34 3  o 16.447  1.7844 2.8094  0.5624  3.4831  0.8099  2.1818  0.7817  18.528  2.1854 14.365  2.8213 4.163412       3.568714  
1 1 1 5  34 4  o 28.394  1.1130 8.1239  0.6314  7.6368  0.8856  8.6274  0.9003  27.523  1.6089 29.264  1.5383 -1.740763      2.225934  
1 1 1 5  34 5  o 70.797  0.7563 50.293  1.0706  51.047  1.5323  49.574  1.4965  71.314  1.0743 70.279  1.0647 1.034241       1.512548  
1 1 1 5  34 6  o 22.930  1.2838 5.3157  0.5887  5.3720  0.8400  5.2613  0.8253  23.049  1.8221 22.812  1.8088 0.2369175      2.567504  
1 1 1 5  34 7  o 52.273  0.7955 27.442  0.8315  27.678  1.1879  27.215  1.1643  52.492  1.1315 52.053  1.1184 0.4381905      1.590946  
1 1 1 5  34 8  o 32.821  0.9980 10.853  0.6548  11.258  0.9293  10.454  0.9229  33.433  1.3898 32.209  1.4327 1.223930       1.996038  
1 1 1 5  34 9  o 17.932  1.6080 3.2991  0.5642  2.4782  0.7816  4.1923  0.8152  15.549  2.5132 20.314  2.0066 -4.764730      3.215937  
1 1 1 5  34 10 o 67.331  0.7633 45.557  1.0278  45.964  1.4543  45.150  1.4528  67.633  1.0752 67.029  1.0837 0.6034164      1.526560  
1 1 1 5  34 11 o 28.540  1.0936 8.2169  0.6183  9.8222  0.8996  6.7792  0.8513  31.198  1.4418 25.883  1.6446 5.314716       2.187114  
1 1 1 5  34 12 o 35.009  0.9959 12.298  0.6933  11.745  0.9240  13.011  1.0487  34.125  1.3538 35.892  1.4609 -1.766815      1.991705  
1 1 1 5  34 13 o 25.730  1.2908 6.7082  0.6628  7.3331  0.9703  6.1617  0.9074  26.854  1.8067 24.607  1.8439 2.246544       2.581502  
1 1 1 5  34 14 o 15.152  2.0563 2.4521  0.6040  3.4720  0.8910  1.5850  0.8215  18.308  2.4333 11.997  3.3155 6.310615       4.112597  
1 1 1 5  34 15 o 29.738  1.0398 8.9839  0.6181  8.6701  0.8755  9.2957  0.8728  29.212  1.4986 30.265  1.4419 -1.053232      2.079625  
1 1 1 5  34 16 o 26.472  1.1345 7.1492  0.5997  6.6328  0.8401  7.6858  0.8564  25.483  1.6484 27.462  1.5594 -1.978512      2.269065  
1 1 1 5  34 17 o 43.724  0.8477 19.325  0.7409  20.228  1.0660  18.482  1.0304  44.713  1.1920 42.734  1.2056 1.979412       1.695436  
1 1 1 5  34 18 o 14.838  1.8814 2.3736  0.5461  2.2186  0.7683  2.5318  0.7763  14.196  2.8058 15.480  2.5074 -1.283507      3.762880  
1 1 1 5  34 19 f 36.600  0.9522 13.615  0.6952  15.015  1.0004  12.307  0.9667  38.438  1.3013 34.761  1.3904 3.676926       1.904392  
1 1 1 5  34 20 o 16.845  1.6673 3.0016  0.5609  3.2232  0.8051  2.7925  0.7820  17.470  2.3041 16.220  2.4104 1.249546       3.334530  
1 1 1 5  34 21 o 9.4347  2.2228 0.9222  0.5328  0.3348  0.7542  1.5071  0.7527  7.5145  3.1007 11.355  3.1856 -3.840487      4.445519  
1 1 1 5  34 22 o 7.0761  2.1381 0.1909  0.5309  0.2389  0.6894  0.1211  0.8321  6.9662  2.9246 7.1861  3.1198 -0.2198782     4.276245  
1 1 1 5  34 23 o 18.943  1.6600 3.9741  0.6129  4.4400  0.8191  3.3815  0.9238  20.435  2.0043 17.451  2.6467 2.983374       3.319943  
1 1 1 5  34 24 o 22.402  1.5811 5.1046  0.6803  4.1766  0.8321  6.9757  1.1816  19.640  2.1183 25.164  2.3478 -5.523279      3.162193  
1 1 1 5  34 25 o 29.961  1.3478 9.6036  0.7607  9.6088  0.9345  9.5935  1.3096  30.312  1.5414 29.610  2.2113 0.7020855      2.695553  
1 1 1 5  34 26 o 6.8474  2.1795 -0.0365 0.5836  -0.1734 0.7070  0.2561  1.0338  5.9587  2.7094 7.7361  3.4148 -1.777387      4.359084  
1 1 1 5  34 27 o 13.123  2.1913 2.5263  0.6365  3.3252  0.7883  1.0307  1.0786  17.111  2.3035 9.1348  3.7283 7.976632       4.382504  
1 1 1 5  34 28 o 5.9776  1.9545 -0.3512 0.5330  -0.6959 0.6758  0.2159  0.8668  4.9124  2.3610 7.0427  3.1155 -2.130324      3.909046  
1 1 1 5  34 29 o 7.6249  2.1397 0.5842  0.5534  1.1126  0.6981  -0.3095 0.9080  9.0613  3.1457 6.1886  2.9014 2.872715       4.279392  
1 1 1 5  34 30 o 9.0620  2.2969 1.2450  0.6356  1.8064  0.7657  0.0008  1.1398  11.172  3.2389 6.9516  3.2576 4.220792       4.593724  
1 1 1 5  35 0  o 31.254  1.4324 9.8708  0.8914  9.8708  0.8914  9.8708  0.8914  31.254  1.4324 31.254  1.4324 0.000000       0.000000  
1 1 1 5  35 1  o 36.876  0.9086 13.690  0.6701  13.570  0.9422  13.813  0.9532  36.713  1.2832 37.039  1.2867 -0.3262520     1.817196  
1 1 1 5  35 2  o 20.631  1.3583 4.3195  0.5594  4.6962  0.8021  3.9629  0.7805  21.515  1.8640 19.747  1.9763 1.768562       2.716668  
1 1 1 5  35 3  o 25.865  1.1372 6.7632  0.5883  6.7506  0.8350  6.7756  0.8289  25.840  1.6158 25.890  1.6008 -0.5041504E-01 2.274491  
1 1 1 5  35 4  o 20.979  1.3534 4.4598  0.5646  5.1509  0.8201  3.8372  0.7784  22.536  1.8196 19.422  2.0039 3.114006       2.706781  
1 1 1 5  35 5  o 19.561  1.4194 3.8905  0.5532  4.3645  0.7971  3.4499  0.7684  20.724  1.9230 18.399  2.0881 2.325171       2.838738  
1 1 1 5  35 6  o 30.985  1.0046 9.6890  0.6223  10.005  0.8819  9.3759  0.8783  31.491  1.4002 30.478  1.4409 1.013268       2.009160  
1 1 1 5  35 7  o 21.790  1.3147 4.8338  0.5696  4.2025  0.7984  5.4882  0.8129  20.318  1.9648 23.262  1.7473 -2.943981      2.629342  
1 1 1 5  35 8  o 54.630  0.8361 29.852  0.9033  31.328  1.3997  28.800  1.1824  55.755  1.2552 53.505  1.1049 2.250301       1.672267  
1 1 1 5  35 9  o 26.890  1.1270 7.3366  0.6040  6.5988  0.8480  8.0964  0.8606  25.500  1.6628 28.279  1.5215 -2.779322      2.253912  
1 1 1 5  35 10 o 16.306  1.8417 2.7656  0.5772  2.1491  0.7735  3.5403  0.8671  14.098  2.8432 18.514  2.3419 -4.415662      3.683483  
1 1 1 5  35 11 o 22.941  1.4072 5.3975  0.6431  6.0746  0.9280  4.7722  0.8919  24.348  1.9057 21.534  2.0709 2.814188       2.814334  
1 1 1 5  35 12 o 21.504  1.4830 4.7921  0.6354  4.3635  0.9045  5.2097  0.8927  20.516  2.2044 22.493  1.9845 -1.976742      2.966077  
1 1 1 5  35 13 o 7.2371  2.1263 0.1871  0.5134  -0.0435 0.7332  0.4090  0.7192  6.6965  2.9181 7.7778  3.0934 -1.081290      4.252590  
1 1 1 5  35 14 o 29.827  1.0357 9.0525  0.6171  9.6384  0.8817  8.4897  0.8642  30.784  1.4320 28.870  1.4967 1.914864       2.071376  
1 1 1 5  35 15 o 52.627  0.8026 27.998  0.8445  27.195  1.1785  28.845  1.2108  51.852  1.1365 53.403  1.1336 -1.551575      1.605188  
1 1 1 5  35 16 o 36.798  0.9288 13.730  0.6815  12.333  0.9420  15.265  0.9874  34.820  1.3526 38.776  1.2732 -3.955826      1.857549  
1 1 1 5  35 17 o 25.541  1.1682 6.7014  0.5967  6.7712  0.8491  6.6334  0.8387  25.671  1.6537 25.410  1.6503 0.2611904      2.336317  
1 1 1 5  35 18 o 10.287  2.3199 1.1979  0.5395  1.3019  0.7631  1.0940  0.7627  10.659  3.2693 9.9136  3.2924 0.7458649      4.639810  
1 1 1 5  35 19 o 18.172  1.5833 3.5323  0.5754  3.5504  0.8090  3.5137  0.8185  18.230  2.2190 18.114  2.2592 0.1156349      3.166681  
1 1 1 5  35 20 o 12.569  2.0523 1.8450  0.5482  0.9440  0.7683  2.7798  0.7826  9.2012  3.2894 15.937  2.4552 -6.735772      4.104670  
1 1 1 5  35 21 o 22.585  1.3281 5.3985  0.5972  5.9509  0.8444  4.8455  0.8449  23.809  1.7733 21.361  1.9776 2.448072       2.656239  
1 1 1 5  35 22 o 14.656  2.2292 2.6365  0.6524  1.8269  0.9302  3.4202  0.9152  11.904  3.6012 17.408  2.6286 -5.503883      4.458483  
1 1 1 5  35 23 o 25.776  1.4545 7.3967  0.7050  7.9659  0.8861  6.4148  1.1638  27.546  1.6083 24.006  2.4239 3.540491       2.908968  
1 1 1 5  35 24 o 14.784  2.3801 3.4356  0.6851  3.9996  0.7744  1.4055  1.4692  19.175  2.0193 10.393  4.3106 8.781661       4.760163  
1 1 1 5  35 25 o 12.752  2.4526 2.1332  0.6141  1.9698  0.7475  2.4725  1.0770  12.444  3.0279 13.060  3.8592 -0.6159630     4.905273  
1 1 1 5  35 26 o 10.574  2.3895 1.4784  0.5539  1.3752  0.6883  1.6680  0.9332  10.291  3.0946 10.857  3.6418 -0.5663633     4.779053  
1 1 1 5  35 27 o 6.3513  2.0624 -0.0581 0.5829  0.1897  0.6877  -0.6905 1.0986  6.4143  2.8103 6.2884  3.0194 0.1258721      4.124892  
1 1 1 5  35 28 o 7.5272  2.2750 0.5892  0.6016  0.7565  0.7084  0.1565  1.1392  7.8003  3.0803 7.2541  3.3488 0.5462165      4.550014  
1 1 1 5  36 0  o 28.094  1.5066 8.0127  0.8414  8.0127  0.8414  8.0127  0.8414  28.094  1.5066 28.094  1.5066 0.000000       0.000000  
1 1 1 5  36 1  o 18.268  1.5011 3.4454  0.5423  2.8507  0.7631  4.0523  0.7708  16.626  2.2948 19.910  1.9358 -3.284004      3.002237  
1 1 1 5  36 2  o 27.229  1.1638 7.4565  0.6269  7.0321  0.8190  8.0572  0.9742  26.326  1.5554 28.132  1.7315 -1.805145      2.327533  
1 1 1 5  36 3  o 39.757  0.8611 15.952  0.6847  16.059  0.9687  15.846  0.9678  39.890  1.2142 39.624  1.2212 0.2663574      1.722118  
1 1 1 5  36 4  o 14.269  1.8857 2.1791  0.5237  1.8623  0.7464  2.4862  0.7349  13.051  2.9314 15.487  2.3728 -2.435753      3.771374  
1 1 1 5  36 5  o 10.722  1.8360 1.0029  0.5153  -0.3061 0.7105  2.4552  0.7485  6.0830  2.7473 15.361  2.4363 -9.277659      3.671906  
1 1 1 5  36 6  o 9.9110  2.2450 1.0349  0.5134  0.7640  0.7263  1.3054  0.7258  8.9294  3.1976 10.893  3.1519 -1.963187      4.489918  
1 1 1 5  36 7  f 25.084  1.1613 6.4308  0.5789  5.5417  0.8091  7.3633  0.8286  23.275  1.7381 26.894  1.5405 -3.618889      2.322578  
1 1 1 5  36 8  o 21.779  1.4742 4.9440  0.6358  4.2549  0.9113  5.5977  0.8876  20.227  2.2526 23.330  1.9023 -3.102123      2.948411  
1 1 1 5  36 9  o 8.8359  2.2865 0.5705  0.5774  1.2775  0.8288  -0.0964 0.8049  10.780  3.4253 6.8922  3.0298 3.887278       4.573020  
1 1 1 5  36 10 o 24.386  1.4959 6.0302  0.7158  5.4981  0.9127  6.8804  1.1537  23.075  1.9776 25.696  2.2449 -2.621267      2.991746  
1 1 1 5  36 11 o 17.435  1.5748 3.1706  0.5471  3.5315  0.7854  2.8303  0.7627  18.429  2.1308 16.440  2.3196 1.988804       3.149686  
1 1 1 5  36 12 o 10.768  2.2013 1.2904  0.5112  0.9697  0.7198  1.6167  0.7261  9.5404  3.1986 11.995  3.0252 -2.454354      4.402558  
1 1 1 5  36 13 o 16.497  1.6546 2.8650  0.5455  3.0071  0.7737  2.7247  0.7691  16.923  2.2861 16.072  2.3926 0.8506870      3.309158  
1 1 1 5  36 14 o 32.127  1.0046 10.543  0.6430  11.742  0.9178  9.3867  0.9009  33.953  1.3516 30.300  1.4867 3.653940       2.009287  
1 1 1 5  36 15 o 13.411  2.0182 2.0212  0.5359  2.4949  0.7536  1.5366  0.7622  15.278  2.4664 11.543  3.1952 3.735307       4.036405  
1 1 1 5  36 16 o 16.343  1.6955 2.8742  0.5534  2.6739  0.7736  3.0841  0.7919  15.730  2.4590 16.956  2.3351 -1.225634      3.391087  
1 1 1 5  36 17 f 17.358  1.6305 3.2578  0.5585  2.6334  0.7733  3.9387  0.8075  15.508  2.4933 19.209  2.1019 -3.700677      3.261087  
1 1 1 5  36 18 o 25.236  1.2110 6.6260  0.6085  5.8204  0.8306  7.5593  0.8940  23.556  1.7630 26.916  1.6607 -3.360004      2.422027  
1 1 1 5  36 19 o 22.532  1.3278 5.3709  0.5980  5.1185  0.8350  5.6367  0.8568  21.974  1.9000 23.090  1.8552 -1.115881      2.655533  
1 1 1 5  36 20 o 22.894  1.5954 5.7590  0.7295  5.6148  1.0487  5.8943  1.0155  22.553  2.3250 23.235  2.1853 -0.6824055     3.190813  
1 1 1 5  36 21 o 8.8176  2.4349 0.7498  0.6544  0.2006  0.9295  1.2893  0.9213  7.4899  3.2745 10.145  3.6046 -2.655469      4.869837  
1 1 1 5  36 22 o 12.783  2.5573 2.3092  0.7452  1.3268  1.1518  3.0164  0.9773  10.081  3.9425 15.485  3.2583 -5.403772      5.114671  
1 1 1 5  36 23 o 7.8000  2.2869 0.5678  0.5994  0.8271  0.7317  0.0388  1.0452  8.3522  3.1721 7.2479  3.2952 1.104284       4.573861  
1 1 1 5  36 24 o 12.810  2.6628 2.2490  0.6275  2.1872  0.6848  2.5723  1.5668  13.499  2.6305 12.122  4.6305 1.376615       5.325560  
1 1 1 5  36 25 o 11.936  2.5162 1.8233  0.5925  1.4405  0.6937  2.8563  1.1394  10.325  3.1071 13.547  3.9588 -3.221792      5.032491  
1 1 1 5  36 26 o 7.4928  2.2875 0.5323  0.5862  0.5490  0.6865  0.4876  1.1259  7.2294  2.9665 7.7561  3.4828 -0.5266533     4.574924  
1 1 1 5  37 0  o 19.485  2.0012 3.9765  0.7651  3.9765  0.7651  3.9765  0.7651  19.485  2.0012 19.485  2.0012 0.000000       0.000000  
1 1 1 5  37 1  o 28.585  1.0410 8.3197  0.5949  8.2819  0.8518  8.3556  0.8312  28.514  1.4937 28.656  1.4503 -0.1416111     2.081929  
1 1 1 5  37 2  o 19.921  1.3720 4.0926  0.5463  4.2775  0.7800  3.9145  0.7655  20.371  1.9144 19.471  1.9658 0.8993988      2.743980  
1 1 1 5  37 3  o 11.505  2.1591 1.4831  0.5111  1.2026  0.7294  1.7535  0.7163  10.436  3.1953 12.573  2.9047 -2.136899      4.318244  
1 1 1 5  37 4  o 14.433  1.9101 2.2732  0.5308  2.2855  0.7615  2.2615  0.7403  14.459  2.7327 14.407  2.6694 0.5273819E-01  3.820146  
1 1 1 5  37 5  o 16.230  1.8467 2.9114  0.5656  3.4709  0.7672  2.2454  0.8371  18.278  2.0986 14.182  3.0391 4.095355       3.693323  
1 1 1 5  37 6  o 15.242  2.0678 2.5969  0.6089  1.7149  0.8581  3.4912  0.8641  12.258  3.3890 18.226  2.3704 -5.968021      4.135683  
1 1 1 5  37 7  o 18.044  1.7995 3.4824  0.6218  4.3687  0.9064  2.6947  0.8545  20.441  2.2172 15.646  2.8350 4.794303       3.599090  
1 1 1 5  37 8  o 20.941  1.5944 4.5856  0.6527  5.9393  0.9586  3.4154  0.8912  23.919  2.0038 17.963  2.4806 5.955637       3.188841  
1 1 1 5  37 9  o 8.9809  2.2696 0.7806  0.5269  0.4837  0.7359  1.0930  0.7549  7.9740  3.1425 9.9878  3.2755 -2.013790      4.539141  
1 1 1 5  37 10 o 29.655  1.0429 8.9892  0.6184  8.9219  0.8631  9.0602  0.8865  29.548  1.4604 29.763  1.4893 -0.2153244     2.085855  
1 1 1 5  37 11 o 18.514  1.4755 3.5926  0.5463  3.5259  0.7663  3.6616  0.7790  18.338  2.0894 18.690  2.0839 -0.3519115     2.950952  
1 1 1 5  37 12 o 14.370  1.9425 2.3333  0.5392  1.5188  0.7540  3.1858  0.7714  11.419  3.1835 17.321  2.2268 -5.901457      3.885026  
1 1 1 5  37 13 o 17.374  1.5727 3.2328  0.5461  3.3264  0.7669  3.1365  0.7778  17.656  2.1717 17.092  2.2754 0.5638275      3.145404  
1 1 1 5  37 14 o 13.679  2.0327 2.1913  0.5502  1.5122  0.7867  2.8413  0.7697  11.198  3.2949 16.160  2.3813 -4.962629      4.065354  
1 1 1 5  37 15 o 29.496  1.0762 9.0222  0.6331  9.8797  0.9026  8.1919  0.8882  30.918  1.4596 28.074  1.5818 2.843918       2.152321  
1 1 1 5  37 16 o 29.668  1.0772 9.1349  0.6388  8.7610  0.8989  9.5166  0.9081  29.037  1.5478 30.299  1.4986 -1.261927      2.154370  
1 1 1 5  37 17 o 14.878  2.1027 2.5008  0.6097  3.6866  0.9623  1.7052  0.7882  18.035  2.6678 11.720  3.2508 6.315553       4.205321  
1 1 1 5  37 18 o 11.105  2.5054 1.5697  0.6495  1.0919  0.9172  2.0501  0.9197  9.5778  3.5720 12.633  3.5142 -3.055200      5.010869  
1 1 1 5  37 19 o 10.987  2.5364 1.5698  0.6500  1.8415  0.9135  1.2911  0.9252  11.874  3.5640 10.101  3.6098 1.772578       5.072715  
1 1 1 5  37 20 o 25.960  1.6831 7.8349  0.8416  6.2321  1.2606  9.1238  1.1305  22.997  2.7408 28.923  1.9543 -5.925451      3.366242  
1 1 1 5  37 21 o 12.767  2.5165 2.3972  0.7098  2.8791  0.8964  1.5871  1.1622  15.112  3.0727 10.423  3.9862 4.688502       5.033048  
1 1 1 5  37 22 o 20.579  2.0948 5.7733  0.7107  7.2326  0.8979  3.3248  1.1630  25.880  1.7347 15.279  3.8137 10.60115       4.189679  
1 1 1 5  37 23 o 6.6989  2.1234 -0.1546 0.5970  -0.7864 0.7677  0.8125  0.9498  5.1231  2.4751 8.2747  3.4510 -3.151566      4.246792  
1 1 1 5  37 24 o 6.0170  1.9840 -0.2202 0.5800  -0.0534 0.7347  -0.4961 0.9448  6.0203  2.7439 6.0136  2.8663 0.6684780E-02  3.967973  
1 1 1 5  38 0  o 4.4677  2.9880 -0.1336 0.7101  -0.1336 0.7101  -0.1336 0.7101  4.4677  2.9880 4.4677  2.9880 -0.000000      0.000000  
1 1 1 5  38 1  o 17.433  1.7546 3.3558  0.5754  3.9807  0.7804  2.6113  0.8517  19.551  1.9957 15.315  2.8865 4.236811       3.509274  
1 1 1 5  38 2  o 27.891  1.2513 8.0486  0.6964  7.4910  0.9896  8.5957  0.9803  26.896  1.8396 28.885  1.6969 -1.988928      2.502665  
1 1 1 5  38 3  o 8.8671  2.1868 0.4707  0.5894  -0.6693 0.8351  1.6024  0.8320  5.9655  2.7942 11.769  3.3647 -5.803278      4.373665  
1 1 1 5  38 4  o 12.119  2.3682 1.7092  0.6031  1.3442  0.8592  2.0638  0.8468  10.844  3.4919 13.394  3.2001 -2.550533      4.736472  
1 1 1 5  38 5  o 15.746  2.0248 2.7622  0.6161  3.4447  0.8851  2.1206  0.8582  17.946  2.4662 13.547  3.2120 4.398572       4.049571  
1 1 1 5  38 6  o 21.511  1.4695 4.9176  0.6245  4.4237  0.9246  5.3320  0.8469  20.407  2.2654 22.616  1.8723 -2.208111      2.938965  
1 1 1 5  38 7  o 38.473  0.9109 15.121  0.7008  14.922  0.9883  15.321  0.9940  38.216  1.2931 38.730  1.2832 -0.5139656     1.821725  
1 1 1 5  38 8  o 11.932  2.1595 1.6595  0.5304  1.1730  0.7360  2.1853  0.7651  10.053  3.2313 13.811  2.8658 -3.757674      4.319017  
1 1 1 5  38 9  o 9.3012  2.2667 0.9585  0.5217  1.2473  0.7420  0.6760  0.7337  10.274  3.2385 8.3286  3.1725 1.945306       4.533494  
1 1 1 5  38 10 o 19.182  1.4912 3.9405  0.5712  4.1208  0.8011  3.7541  0.8147  19.671  2.0363 18.693  2.1792 0.9782639      2.982483  
1 1 1 5  38 11 o 11.415  2.2297 1.5618  0.5270  1.6754  0.7358  1.4422  0.7552  11.871  3.0751 10.959  3.2295 0.9120274      4.459317  
1 1 1 5  38 12 o 9.3348  2.2487 0.9891  0.5084  0.7703  0.7142  1.2140  0.7240  8.5568  3.1598 10.113  3.2003 -1.555968      4.497322  
1 1 1 5  38 13 o 11.360  2.2502 1.5723  0.5335  1.7262  0.7547  1.4186  0.7543  11.940  3.1242 10.780  3.2392 1.159534       4.500379  
1 1 1 5  38 14 o 13.003  2.2933 2.1333  0.5954  1.8438  0.9166  2.3446  0.7830  11.946  3.5669 14.061  2.8836 -2.115146      4.586665  
1 1 1 5  38 15 f 27.857  1.3538 8.3087  0.7541  8.2589  1.0744  8.3570  1.0586  27.754  1.9356 27.959  1.8932 -0.2052040     2.707509  
1 1 1 5  38 16 o 13.697  2.4096 2.3841  0.6607  2.7144  0.9445  2.0676  0.9246  14.766  3.2842 12.627  3.5270 2.138466       4.819293  
1 1 1 5  38 17 o 10.183  2.5035 1.3455  0.6404  1.7600  0.9149  0.9474  0.8967  11.406  3.5962 8.9599  3.4837 2.446433       5.006936  
1 1 1 5  38 18 o 9.5212  2.8264 0.8520  0.7338  0.5284  0.8141  2.2529  1.6939  7.6597  3.1948 11.383  4.6633 -3.723052      5.652746  
1 1 1 5  38 19 o 8.6153  2.4803 0.5825  0.6695  0.0142  0.8317  1.6287  1.1284  6.6488  2.9891 10.582  3.9589 -3.932946      4.960598  
1 1 1 5  38 20 o 7.5063  2.2651 0.4657  0.5965  0.2987  0.7936  0.6826  0.9044  6.9856  3.0399 8.0270  3.3588 -1.041439      4.530224  
1 1 1 5  38 21 o 11.158  2.3939 1.8168  0.6022  1.3999  0.9121  2.1390  0.8018  9.7547  3.5744 12.562  3.1855 -2.807051      4.787868  
1 1 1 5  38 22 o 22.652  1.4432 5.7946  0.6499  6.4533  0.9880  5.2922  0.8628  23.716  2.0829 21.587  1.9984 2.128830       2.886489  
1 1 1 5  39 0  o 26.745  2.3542 7.6208  1.2407  7.6208  1.2407  7.6208  1.2407  26.745  2.3542 26.745  2.3542 0.000000       0.000000  
1 1 1 5  39 1  o 12.059  2.7452 1.8545  0.7511  1.7821  1.0497  1.9306  1.0753  11.846  3.8626 12.271  3.9018 -0.4253969     5.490371  
1 1 1 5  39 2  o 14.633  2.6042 2.6880  0.7630  2.8324  1.0624  2.5341  1.0966  15.149  3.5624 14.117  3.7996 1.032146       5.208442  
1 1 1 5  39 3  o 11.345  2.3241 1.5512  0.6128  0.7254  0.8855  2.3106  0.8490  8.7315  3.4451 13.958  3.1205 -5.226635      4.648227  
1 1 1 5  39 4  o 18.126  1.7773 3.6161  0.6398  3.1318  0.8961  4.1197  0.9138  16.781  2.6702 19.471  2.3465 -2.690313      3.554674  
1 1 1 5  39 5  o 22.090  1.5128 5.2321  0.6681  5.1100  0.9478  5.3527  0.9420  21.810  2.1729 22.369  2.1055 -0.5593338     3.025690  
1 1 1 5  39 6  o 19.255  1.6911 4.0426  0.6497  3.7014  0.9093  4.3983  0.9285  18.368  2.4754 20.142  2.3048 -1.773497      3.382248  
1 1 1 5  39 7  o 14.523  2.2310 2.5285  0.6308  2.2241  0.9018  2.8201  0.8826  13.486  3.3536 15.560  2.9433 -2.074103      4.462055  
1 1 1 5  39 8  o 16.172  2.0236 3.0178  0.6408  3.1065  0.9007  2.9269  0.9118  16.592  2.7142 15.753  3.0020 0.8383551      4.047100  
1 1 1 5  39 9  o 22.468  1.5318 5.4996  0.6866  5.1026  0.9733  5.8929  0.9688  21.584  2.2546 23.352  2.0743 -1.767889      3.063660  
1 1 1 5  39 10 o 7.4391  2.2593 0.2154  0.6185  -0.1651 0.8722  0.6002  0.8771  6.6529  3.0208 8.2254  3.3604 -1.572523      4.518550  
1 1 1 5  39 11 o 7.6377  2.3020 0.3349  0.6196  0.4715  0.8947  0.2090  0.8589  7.9663  3.3375 7.3092  3.1714 0.6571193      4.603983  
1 1 1 5  39 12 o 15.283  2.2146 2.8364  0.6539  3.1470  0.9484  2.5548  0.9028  16.179  3.0428 14.388  3.2186 1.791043       4.429243  
1 1 1 5  39 13 o 14.699  2.3209 2.7199  0.6657  2.6265  0.9382  2.8146  0.9446  14.399  3.3231 14.998  3.2410 -0.5989122     4.641880  
1 1 1 5  39 14 o 10.545  2.5346 1.4943  0.6585  1.9587  0.9437  1.0534  0.9194  11.908  3.6320 9.1819  3.5364 2.726301       5.069278  
1 1 1 5  39 15 o 10.927  2.3094 1.6518  0.6844  2.6467  0.8784  0.1147  1.0918  14.386  3.1397 7.4687  3.3875 6.917477       4.618719  
1 1 1 5  39 16 o 6.6827  2.1414 -0.1218 0.6434  0.3463  0.8207  -0.8685 1.0365  7.2761  3.1276 6.0893  2.9260 1.186780       4.282891  
1 1 1 5  39 17 o 7.1408  2.2019 0.2704  0.6049  0.5834  0.8419  -0.0636 0.8697  7.7397  3.2398 6.5420  2.9827 1.197661       4.403733  
1 1 1 5  39 18 o 19.977  1.7033 4.7005  0.6800  4.9431  0.9712  4.4672  0.9524  20.538  2.3644 19.416  2.4525 1.121326       3.406624  
1 1 1 5  39 19 o 20.799  1.5552 5.0545  0.6335  4.5883  0.9607  5.4131  0.8426  19.601  2.4508 21.997  1.9153 -2.396906      3.110375  
1 1 1 5  39 20 o 20.557  1.6139 5.0385  0.6566  5.1613  0.8804  4.8845  0.9857  21.111  2.0852 20.003  2.4640 1.107838       3.227867  
1 1 1 5  40 0  o 8.2254  3.9341 1.1287  0.7377  1.1287  0.7377  1.1287  0.7377  8.2254  3.9341 8.2254  3.9341 -0.000000      0.000000  
1 1 1 5  40 1  o 9.5175  2.2791 1.0896  0.5207  0.9137  0.7365  1.2653  0.7361  8.9059  3.2169 10.129  3.2292 -1.223356      4.558099  
1 1 1 5  40 2  o 9.4696  2.2569 1.0680  0.5229  1.3901  0.7300  0.7285  0.7494  10.604  3.1865 8.3347  3.1970 2.269712       4.513828  
1 1 1 5  40 3  o 12.590  2.2444 1.9552  0.5619  1.9613  0.7439  1.9470  0.8574  12.763  2.9678 12.417  3.3677 0.3452187      4.488825  
1 1 1 5  40 4  o 10.063  2.3609 1.2588  0.5564  1.3486  0.7343  1.1377  0.8526  10.442  3.2078 9.6831  3.4648 0.7588854      4.721753  
1 1 1 5  40 5  o 11.642  2.3451 1.7273  0.5771  1.8978  0.7618  1.4976  0.8842  12.468  3.0711 10.817  3.5449 1.650238       4.690193  
1 1 1 5  40 6  o 15.809  1.9533 2.9755  0.5846  3.4309  0.7823  2.3992  0.8799  17.690  2.2111 13.927  3.2207 3.762792       3.906641  
1 1 1 5  40 7  o 7.8176  2.2568 0.5277  0.5611  0.6650  0.7370  0.3383  0.8655  8.0827  3.1551 7.5525  3.2279 0.5302525      4.513692  
1 1 1 5  40 8  o 14.197  2.1400 2.5383  0.5929  2.9533  0.7789  1.9662  0.9144  16.202  2.4036 12.191  3.5413 4.011861       4.279960  
1 1 1 5  40 9  o 21.784  1.4430 5.1051  0.6202  4.6029  0.8013  5.8559  0.9796  20.560  1.9486 23.009  2.1288 -2.449039      2.885983  
1 1 1 5  40 10 o 13.078  2.1137 2.1645  0.5424  2.4010  0.7493  1.9042  0.7861  14.065  2.7624 12.092  3.2000 1.973323       4.227389  
1 1 1 5  40 11 o 8.0791  2.3008 0.7005  0.5675  0.7370  0.7423  0.6491  0.8805  8.0949  3.1652 8.0634  3.3402 0.3149509E-01  4.601648  
1 1 1 5  40 12 o 22.340  1.5089 5.5631  0.6738  5.7052  0.9483  5.4182  0.9576  22.673  2.0912 22.006  2.1758 0.6671982      3.017863  
1 1 1 5  40 13 o 8.0146  2.3969 0.5672  0.6559  0.3138  0.8594  0.9207  1.0151  7.2463  3.1584 8.7830  3.6061 -1.536619      4.793743  
1 1 1 5  40 14 o 11.004  2.3344 1.6511  0.6169  2.5696  0.8902  0.8027  0.8556  13.798  3.2715 8.2108  3.3310 5.586916       4.668829  
1 1 1 5  40 15 o 7.3957  2.2944 0.4108  0.6425  0.4231  1.0239  0.4028  0.8252  7.5947  3.3694 7.1966  3.1153 0.3980517      4.588883  
1 1 1 5  40 16 o 9.1851  2.3875 1.2085  0.5794  1.1144  0.8683  1.2839  0.7780  8.8893  3.4340 9.4810  3.3179 -0.5916853     4.775015  
1 1 1 5  40 17 o 10.049  2.4521 1.5196  0.6017  1.1899  0.8058  1.9350  0.9045  8.9839  3.3485 11.115  3.5831 -2.131207      4.904164  
1 1 1 5  41 0  o 9.4004  3.9948 1.4390  0.7579  1.4390  0.7579  1.4390  0.7579  9.4004  3.9948 9.4004  3.9948 -0.000000      0.000000  
1 1 1 5  41 1  o 18.093  1.5640 3.6833  0.5615  4.2447  0.8065  3.1552  0.7821  19.564  2.0612 16.621  2.3527 2.942221       3.127905  
1 1 1 5  41 2  o 18.501  1.5316 3.8356  0.5664  3.6957  0.8000  3.9763  0.8020  18.125  2.2069 18.877  2.1243 -0.7525787     3.063194  
1 1 1 5  41 3  o 13.785  1.9759 2.3250  0.5344  2.9854  0.7658  1.6979  0.7462  16.156  2.3700 11.414  3.1622 4.741955       3.951760  
1 1 1 5  41 4  o 6.8906  2.0349 0.1476  0.5146  0.8384  0.7342  -0.5192 0.7214  8.3997  3.1811 5.3814  2.5384 3.018338       4.069734  
1 1 1 5  41 5  o 9.4654  2.0377 0.9851  0.5117  0.0324  0.7124  2.0005  0.7355  6.3006  2.8012 12.630  2.9601 -6.329719      4.075367  
1 1 1 5  41 6  o 8.5769  2.2636 0.8871  0.5244  1.0034  0.7442  0.7725  0.7389  8.9422  3.2334 8.2116  3.1687 0.7306290      4.527166  
1 1 1 5  41 7  o 7.6415  2.1800 0.5544  0.5257  0.8434  0.7416  0.2624  0.7454  8.4052  3.1930 6.8778  2.9688 1.527471       4.359941  
1 1 1 5  41 8  o 7.2200  2.2238 0.3026  0.6087  0.5225  0.8489  0.0700  0.8732  7.6426  3.2287 6.7973  3.0590 0.8453379      4.447667  
1 1 1 5  41 9  o 14.595  2.3837 2.8515  0.6754  2.5650  0.8824  3.2569  1.0496  13.845  3.2406 15.345  3.4967 -1.500284      4.767416  
1 1 1 5  41 10 o 23.687  1.4674 6.3490  0.6951  6.2839  0.9786  6.4152  0.9876  23.562  2.0767 23.811  2.0738 -0.2488136     2.934882  
1 1 1 5  41 11 o 8.7769  2.4854 0.9567  0.6585  1.5248  1.0434  0.5806  0.8489  9.9378  3.7838 7.6160  3.2236 2.321762       4.970829  
1 1 1 5  41 12 o 5.8785  1.9591 -0.3984 0.5973  -0.1551 0.8642  -0.6211 0.8265  6.2524  2.8979 5.5046  2.6372 0.7477617      3.918299  
1 1 1 5  41 13 o 12.368  2.4109 2.2465  0.6193  2.0310  0.8811  2.4570  0.8707  11.597  3.5042 13.139  3.3121 -1.541609      4.821766  
1 1 1 5  42 0  o 6.2107  3.8099 0.6487  0.8896  0.6487  0.8896  0.6487  0.8896  6.2107  3.8099 6.2107  3.8099 0.000000       0.000000  
1 1 1 5  42 1  o 22.786  1.4339 5.6982  0.6447  7.0256  1.0110  4.7884  0.8370  24.967  2.0247 20.605  2.0310 4.362112       2.867832  
1 1 1 5  42 2  o 7.9917  2.2870 0.7577  0.5653  0.7206  0.8528  0.7869  0.7551  7.9518  3.2902 8.0315  3.1775 -0.7969189E-01 4.574036  
1 1 1 5  42 3  o 6.8135  2.1514 0.1865  0.5983  0.0924  0.8474  0.2801  0.8449  6.6421  2.9999 6.9849  3.0847 -0.3428106     4.302860  
1 1 1 5  42 4  o 6.2624  2.0748 -0.2911 0.6462  -0.3948 0.8493  -0.1487 0.9956  5.8876  2.7704 6.6372  3.0894 -0.7496018     4.149697  
1 1 1 5  42 5  o 9.9335  2.5812 1.5113  0.6825  1.6969  0.9174  1.2812  1.0215  10.575  3.6110 9.2917  3.6894 1.283522       5.162497  
1 1 1 5  42 6  o 6.3385  2.0990 -0.2627 0.6568  -0.4884 0.8634  0.0474  1.0121  5.7768  2.7474 6.9002  3.1740 -1.123358      4.197937  
1 1 1 5  42 7  o 7.0598  2.2699 0.1878  0.7071  0.4555  1.0027  -0.0771 0.9974  7.4725  3.3227 6.6472  3.0933 0.8252707      4.539722  
1 1 1 5  42 8  o 7.6191  2.3359 0.5967  0.6773  0.9150  0.9003  0.1817  1.0280  8.2227  3.3894 7.0155  3.2152 1.207191       4.671783  
1 1 1 6  0  0  o 30.070  0.7580 9.0594  0.4552  9.0594  0.4552  9.0594  0.4552  30.070  0.7580 30.070  0.7580 0.000000       0.000000  
1 1 1 6  0  1  o 70.833  0.6576 50.187  0.9314  50.187  0.9314  50.187  0.9314  70.833  0.6576 70.833  0.6576 -0.000000      0.000000  
1 1 1 6  0  2  o 104.594 0.8833 109.427 1.8474  109.427 1.8474  109.427 1.8474  104.594 0.8833 104.594 0.8833 0.000000       0.000000  
1 1 1 6  0  3  o 193.956 1.5487 376.302 6.0068  376.302 6.0068  376.302 6.0068  193.956 1.5487 193.956 1.5487 0.000000       0.000000  
1 1 1 6  0  4  o 202.597 1.6157 410.583 6.5459  410.583 6.5459  410.583 6.5459  202.597 1.6157 202.597 1.6157 0.000000       0.000000  
1 1 1 6  0  5  o 258.990 2.0497 671.012 10.615  671.012 10.615  671.012 10.615  258.990 2.0497 258.990 2.0497 -0.000000      0.000000  
1 1 1 6  0  6  o 162.406 1.3141 263.831 4.2676  263.831 4.2676  263.831 4.2676  162.406 1.3141 162.406 1.3141 0.000000       0.000000  
1 1 1 6  0  7  o 200.087 2.2652 400.588 9.0621  400.588 9.0621  400.588 9.0621  200.087 2.2652 200.087 2.2652 0.000000       0.000000  
1 1 1 6  0  8  o 226.948 1.8101 515.210 8.2150  515.210 8.2150  515.210 8.2150  226.948 1.8101 226.948 1.8101 0.000000       0.000000  
1 1 1 6  0  9  f 220.123 2.4889 484.814 10.954  484.814 10.954  484.814 10.954  220.123 2.4889 220.123 2.4889 -0.000000      0.000000  
1 1 1 6  0  10 o 588.063 4.6119 3460.47 54.234  3460.47 54.234  3460.47 54.234  588.063 4.6119 588.063 4.6119 0.000000       0.000000  
1 1 1 6  0  11 o 188.682 1.5295 356.095 5.7711  356.095 5.7711  356.095 5.7711  188.682 1.5295 188.682 1.5295 0.000000       0.000000  
1 1 1 6  0  12 o 266.863 2.4516 712.418 13.082  712.418 13.082  712.418 13.082  266.863 2.4516 266.863 2.4516 0.000000       0.000000  
1 1 1 6  0  13 f 531.975 4.1786 2831.44 44.452  2831.44 44.452  2831.44 44.452  531.975 4.1786 531.975 4.1786 -0.000000      0.000000  
1 1 1 6  0  14 o 87.439  1.2039 76.502  2.1044  76.502  2.1044  76.502  2.1044  87.439  1.2039 87.439  1.2039 0.000000       0.000000  
1 1 1 6  0  16 o 126.884 1.2961 161.053 3.2884  161.053 3.2884  161.053 3.2884  126.884 1.2961 126.884 1.2961 0.000000       0.000000  
1 1 1 6  0  17 o 69.474  0.8461 48.289  1.1753  48.289  1.1753  48.289  1.1753  69.474  0.8461 69.474  0.8461 0.000000       0.000000  
1 1 1 6  0  18 o 13.924  3.5776 2.2835  0.8596  2.2835  0.8596  2.2835  0.8596  13.924  3.5776 13.924  3.5776 0.000000       0.000000  
1 1 1 6  0  19 o 73.402  1.2319 53.926  1.8073  53.926  1.8073  53.926  1.8073  73.402  1.2319 73.402  1.2319 0.000000       0.000000  
1 1 1 6  0  20 o 152.212 1.3167 231.755 4.0077  231.755 4.0077  231.755 4.0077  152.212 1.3167 152.212 1.3167 0.000000       0.000000  
1 1 1 6  0  21 f 73.426  1.0263 53.949  1.5065  53.949  1.5065  53.949  1.5065  73.426  1.0263 73.426  1.0263 -0.000000      0.000000  
1 1 1 6  0  22 o 168.930 1.6477 285.501 5.5658  285.501 5.5658  285.501 5.5658  168.930 1.6477 168.930 1.6477 0.000000       0.000000  
1 1 1 6  0  23 f 29.758  1.2572 8.9035  0.7453  8.9035  0.7453  8.9035  0.7453  29.758  1.2572 29.758  1.2572 0.000000       0.000000  
1 1 1 6  0  24 o 124.469 1.1373 154.982 2.8305  154.982 2.8305  154.982 2.8305  124.469 1.1373 124.469 1.1373 0.000000       0.000000  
1 1 1 6  0  25 o 481.453 3.8033 2322.41 36.617  2322.41 36.617  2322.41 36.617  481.453 3.8033 481.453 3.8033 -0.000000      0.000000  
1 1 1 6  0  26 o 64.450  0.9013 41.568  1.1612  41.568  1.1612  41.568  1.1612  64.450  0.9013 64.450  0.9013 0.000000       0.000000  
1 1 1 6  0  27 o 133.828 1.2034 179.189 3.2204  179.189 3.2204  179.189 3.2204  133.828 1.2034 133.828 1.2034 0.000000       0.000000  
1 1 1 6  0  28 o 69.510  0.9085 48.350  1.2625  48.350  1.2625  48.350  1.2625  69.510  0.9085 69.510  0.9085 0.000000       0.000000  
1 1 1 6  0  29 o 12.341  2.9555 1.7636  0.6323  1.7636  0.6323  1.7636  0.6323  12.341  2.9555 12.341  2.9555 0.000000       0.000000  
1 1 1 6  0  30 o 80.119  0.9491 64.236  1.5204  64.236  1.5204  64.236  1.5204  80.119  0.9491 80.119  0.9491 0.000000       0.000000  
1 1 1 6  0  31 o 116.484 1.1257 135.781 2.6220  135.781 2.6220  135.781 2.6220  116.484 1.1257 116.484 1.1257 0.000000       0.000000  
1 1 1 6  0  32 o 58.162  1.3913 33.912  1.6163  33.912  1.6163  33.912  1.6163  58.162  1.3913 58.162  1.3913 0.000000       0.000000  
1 1 1 6  0  33 o 9.3398  4.2337 1.2753  0.8472  1.2753  0.8472  1.2753  0.8472  9.3398  4.2337 9.3398  4.2337 0.000000       0.000000  
1 1 1 6  0  34 o 35.112  1.2624 12.385  0.8840  12.385  0.8840  12.385  0.8840  35.112  1.2624 35.112  1.2624 0.000000       0.000000  
1 1 1 6  0  35 o 57.612  1.0438 33.245  1.2018  33.245  1.2018  33.245  1.2018  57.612  1.0438 57.612  1.0438 0.000000       0.000000  
1 1 1 6  0  36 o 8.6116  4.6729 1.0796  1.1157  1.0796  1.1157  1.0796  1.1157  8.6116  4.6729 8.6116  4.6729 0.000000       0.000000  
1 1 1 6  0  37 o 65.782  1.0521 43.347  1.3834  43.347  1.3834  43.347  1.3834  65.782  1.0521 65.782  1.0521 -0.000000      0.000000  
1 1 1 6  0  38 o 60.921  1.0588 37.190  1.2892  37.190  1.2892  37.190  1.2892  60.921  1.0588 60.921  1.0588 0.000000       0.000000  
1 1 1 6  0  39 o 3.9347  2.7589 -0.6802 0.7736  -0.6802 0.7736  -0.6802 0.7736  3.9347  2.7589 3.9347  2.7589 0.000000       0.000000  
1 1 1 6  0  40 o 4.4287  3.0068 -0.3145 0.7673  -0.3145 0.7673  -0.3145 0.7673  4.4287  3.0068 4.4287  3.0068 0.000000       0.000000  
1 1 1 6  0  41 o 126.585 1.2604 160.886 3.1904  160.886 3.1904  160.886 3.1904  126.585 1.2604 126.585 1.2604 0.000000       0.000000  
1 1 1 6  0  42 o 5.2764  3.4328 0.0466  0.8450  0.0466  0.8450  0.0466  0.8450  5.2764  3.4328 5.2764  3.4328 0.000000       0.000000  
1 1 1 6  0  43 o 7.0895  3.9792 0.7620  0.8409  0.7620  0.8409  0.7620  0.8409  7.0895  3.9792 7.0895  3.9792 0.000000       0.000000  
1 1 1 6  0  44 o 4.2791  2.9757 -0.5729 0.8580  -0.5729 0.8580  -0.5729 0.8580  4.2791  2.9757 4.2791  2.9757 0.000000       0.000000  
1 1 1 6  0  45 o 9.5330  4.3619 1.4833  0.9003  1.4833  0.9003  1.4833  0.9003  9.5330  4.3619 9.5330  4.3619 0.000000       0.000000  
1 1 1 6  0  46 o 30.963  1.5191 9.8628  0.9359  9.8628  0.9359  9.8628  0.9359  30.963  1.5191 30.963  1.5191 -0.000000      0.000000  
1 1 1 6  0  47 o 20.033  3.0454 4.5752  1.1606  4.5752  1.1606  4.5752  1.1606  20.033  3.0454 20.033  3.0454 -0.000000      0.000000  
1 1 1 6  0  48 o 11.213  3.8990 1.8451  0.7883  1.8451  0.7883  1.8451  0.7883  11.213  3.8990 11.213  3.8990 0.000000       0.000000  
1 1 1 6  0  49 f 5.7021  3.5403 0.5045  0.7864  0.5045  0.7864  0.5045  0.7864  5.7021  3.5403 5.7021  3.5403 0.000000       0.000000  
1 1 1 6  1  0  o 106.918 0.8982 114.343 1.9204  114.343 1.9204  114.343 1.9204  106.918 0.8982 106.918 0.8982 -0.000000      0.000000  
1 1 1 6  1  1  o 85.331  0.5295 72.812  0.9035  73.214  1.2867  72.421  1.2690  85.563  0.7519 85.098  0.7456 0.4645920      1.058915  
1 1 1 6  1  2  o 152.995 0.8756 234.094 2.6792  232.939 3.7656  235.278 3.8128  152.613 1.2337 153.377 1.2429 -0.7643585     1.751269  
1 1 1 6  1  3  o 280.635 1.5666 787.835 8.7920  783.037 12.325  792.806 12.546  279.766 2.2027 281.504 2.2284 -1.738281      3.133269  
1 1 1 6  1  4  o 177.383 1.0065 314.637 3.5698  317.688 5.1161  311.741 4.9835  178.221 1.4353 176.546 1.4114 1.675385       2.013002  
1 1 1 6  1  5  o 284.580 1.5891 810.162 9.0436  805.538 12.686  814.942 12.896  283.755 2.2353 285.405 2.2593 -1.650024      3.178189  
1 1 1 6  1  6  o 86.300  0.5421 74.481  0.9356  74.456  1.3215  74.506  1.3247  86.286  0.7658 86.315  0.7674 -0.2919769E-01 1.084105  
1 1 1 6  1  7  o 233.358 1.3123 544.526 6.1226  551.125 8.7996  538.334 8.5244  234.727 1.8744 231.989 1.8372 2.738541       2.624683  
1 1 1 6  1  8  o 181.855 1.0381 330.688 3.7749  333.859 5.4087  327.677 5.2710  182.704 1.4802 181.005 1.4560 1.699097       2.076285  
1 1 1 6  1  9  o 190.445 1.2532 362.655 4.7717  359.029 6.6490  366.507 6.8521  189.464 1.7547 191.426 1.7898 -1.962479      2.506423  
1 1 1 6  1  10 o 71.478  0.5229 51.235  0.7242  51.678  0.9188  50.509  1.1765  71.887  0.6391 71.069  0.8277 0.8181686      1.045717  
1 1 1 6  1  11 o 571.875 3.2689 3278.96 36.369  3298.99 46.414  3247.09 58.537  574.196 4.0416 569.555 5.1388 4.640747       6.537763  
1 1 1 6  1  12 o 61.631  0.5195 38.044  0.6201  38.225  0.7853  37.744  1.0104  61.826  0.6351 61.435  0.8223 0.3908691      1.039032  
1 1 1 6  1  13 o 376.779 2.1015 1420.08 15.836  1416.46 22.312  1423.76 22.480  376.295 2.9646 377.263 2.9793 -0.9679871     4.203027  
1 1 1 6  1  14 f 228.712 1.8364 523.213 8.3998  521.430 11.819  525.034 11.941  228.318 2.5882 229.105 2.6059 -0.7870636     3.672817  
1 1 1 6  1  15 o 361.950 2.8649 1309.16 20.706  1280.46 28.367  1341.90 30.294  357.715 3.9650 366.186 4.1364 -8.471130      5.729831  
1 1 1 6  1  16 o 571.321 3.4237 3271.73 38.846  3301.42 52.073  3234.47 58.330  574.288 4.5337 568.355 5.1314 5.933228       6.847348  
1 1 1 6  1  17 o 157.944 0.9440 249.458 2.9816  251.422 4.2554  247.564 4.1787  158.555 1.3419 157.334 1.3280 1.221069       1.887949  
1 1 1 6  1  18 o 216.785 1.5257 470.594 6.2550  471.652 7.6881  468.522 10.758  217.155 1.7702 216.414 2.4855 0.7412262      3.051460  
1 1 1 6  1  19 o 32.409  1.1254 10.468  0.7280  11.426  1.0635  9.6225  0.9986  33.799  1.5732 31.017  1.6097 2.781992       2.250818  
1 1 1 6  1  20 o 103.290 0.8766 106.343 1.7027  107.756 2.9750  105.654 2.0764  103.796 1.4331 102.784 1.0101 1.012718       1.753293  
1 1 1 6  1  21 o 127.899 0.9957 163.675 2.4010  163.438 4.1584  163.794 2.9406  127.825 1.6266 127.973 1.1489 -0.1481094     1.991459  
1 1 1 6  1  22 o 203.628 1.2258 414.543 4.8317  415.764 7.9040  413.814 6.1052  203.858 1.9386 203.397 1.5008 0.4607239      2.451668  
1 1 1 6  1  23 o 86.482  0.6873 74.592  1.1514  75.644  1.8853  73.966  1.4541  86.966  1.0839 85.999  0.8454 0.9666901      1.374636  
1 1 1 6  1  24 o 111.551 0.7766 124.618 1.6859  123.795 2.7135  125.135 2.1515  111.248 1.2196 111.854 0.9618 -0.6062393     1.553171  
1 1 1 6  1  25 o 89.168  0.7326 79.425  1.2905  80.194  1.9908  78.867  1.6947  89.538  1.1117 88.797  0.9543 0.7403183      1.465102  
1 1 1 6  1  26 o 130.028 0.8668 168.438 2.1728  171.811 3.6047  166.513 2.7232  131.038 1.3755 129.018 1.0553 2.020157       1.733680  
1 1 1 6  1  27 o 107.443 0.7705 115.431 1.6060  115.721 2.6119  115.254 2.0365  107.546 1.2143 107.340 0.9486 0.2063675      1.540928  
1 1 1 6  1  28 o 77.144  0.6529 59.491  1.0069  58.049  1.3990  61.041  1.4504  76.175  0.9183 78.113  0.9284 -1.938034      1.305837  
1 1 1 6  1  29 o 63.141  0.6442 39.869  0.8133  38.996  1.1358  40.787  1.1652  62.432  0.9096 63.849  0.9124 -1.417088      1.288372  
1 1 1 6  1  30 o 46.705  0.7004 21.827  0.6542  21.782  0.9290  21.872  0.9214  46.657  0.9956 46.753  0.9854 -0.9655762E-01 1.400769  
1 1 1 6  1  31 o 50.107  0.7012 25.118  0.7025  24.430  0.9862  25.827  1.0010  49.410  0.9980 50.804  0.9852 -1.394142      1.402333  
1 1 1 6  1  32 o 130.153 1.2153 169.697 3.1619  166.866 4.3911  172.745 4.5568  129.029 1.7016 131.276 1.7356 -2.247223      2.430546  
1 1 1 6  1  33 o 100.797 0.8786 101.723 1.7711  102.146 2.5202  101.310 2.4894  101.003 1.2476 100.590 1.2374 0.4130936      1.757179  
1 1 1 6  1  34 o 54.293  0.7296 29.506  0.7923  29.352  1.1202  29.660  1.1207  54.151  1.0343 54.434  1.0294 -0.2835236     1.459299  
1 1 1 6  1  35 o 11.370  2.2115 1.3421  0.5798  2.1138  0.7774  0.3745  0.8705  14.229  2.8320 8.5108  3.3976 5.718681       4.423099  
1 1 1 6  1  36 o 86.645  1.0493 75.120  1.8154  78.580  2.6614  72.109  2.4826  88.502  1.5035 84.787  1.4640 3.715424       2.098575  
1 1 1 6  1  37 o 54.903  0.8310 30.021  0.9020  29.010  1.1801  31.443  1.3988  53.806  1.0966 55.999  1.2489 -2.193722      1.662064  
1 1 1 6  1  38 f 45.032  0.8336 20.338  0.7506  19.857  1.0604  20.822  1.0626  44.496  1.1916 45.567  1.1659 -1.071121      1.667122  
1 1 1 6  1  39 o 36.391  0.9327 13.298  0.6785  13.601  0.9778  13.017  0.9423  36.789  1.3290 35.993  1.3089 0.7953300      1.865364  
1 1 1 6  1  40 o 36.240  0.9883 13.270  0.7122  12.825  1.0554  13.642  0.9650  35.665  1.4796 36.816  1.3105 -1.151524      1.976552  
1 1 1 6  1  41 o 26.687  1.2467 7.1773  0.6629  7.8174  0.9916  6.6602  0.8913  27.750  1.7867 25.624  1.7391 2.126167       2.493402  
1 1 1 6  1  42 o 36.845  0.9856 13.653  0.7182  13.024  0.9393  14.538  1.1145  35.862  1.3096 37.828  1.4732 -1.965645      1.971110  
1 1 1 6  1  43 o 14.098  2.1606 2.1375  0.5874  1.6537  0.7592  2.8586  0.9269  12.123  3.1151 16.074  2.9949 -3.951633      4.321248  
1 1 1 6  1  44 o 16.464  1.8218 2.9639  0.5753  3.1473  0.7667  2.7277  0.8702  17.291  2.2172 15.638  2.8912 1.652888       3.643523  
1 1 1 6  1  45 o 15.515  2.0131 2.8733  0.5890  3.6116  0.7935  1.9673  0.8790  18.345  2.1626 12.686  3.3962 5.658953       4.026275  
1 1 1 6  1  46 o 9.5085  2.3300 0.8608  0.5900  1.8901  0.9219  0.1466  0.7679  12.110  3.5679 6.9065  2.9977 5.203916       4.660038  
1 1 1 6  1  47 o 7.0287  2.4170 -1.2785 0.9103  -0.0834 1.6948  -1.7630 1.0791  8.5582  4.0018 5.4993  2.7115 3.058854       4.833918  
1 1 1 6  1  48 o 7.8714  2.2549 0.6446  0.5530  0.6732  0.7830  0.6162  0.7813  7.9478  3.2020 7.7950  3.1758 0.1528711      4.509880  
1 1 1 6  1  49 o 6.5405  2.0652 0.1593  0.5530  0.1467  0.7856  0.1716  0.7786  6.5255  2.9202 6.5556  2.9211 -0.3006172E-01 4.130360  
1 1 1 6  2  0  o 224.642 1.7835 504.806 8.0120  504.806 8.0120  504.806 8.0120  224.642 1.7835 224.642 1.7835 0.000000       0.000000  
1 1 1 6  2  1  o 206.339 1.1620 425.707 4.7933  430.958 6.8952  420.795 6.6681  207.570 1.6609 205.109 1.6255 2.461029       2.324008  
1 1 1 6  2  2  o 259.096 1.4490 671.562 7.5087  672.057 10.629  671.068 10.609  259.191 2.0504 259.000 2.0480 0.1905518      2.898038  
1 1 1 6  2  3  o 106.317 0.6336 113.010 1.3470  114.301 1.9314  111.788 1.8794  106.908 0.9033 105.726 0.8888 1.181786       1.267271  
1 1 1 6  2  4  o 100.571 0.6061 101.135 1.2189  102.069 1.7426  100.239 1.7056  101.026 0.8624 100.116 0.8518 0.9096832      1.212172  
1 1 1 6  2  5  o 155.132 0.8896 240.347 2.7557  246.611 4.0308  234.850 3.7759  157.027 1.2835 153.238 1.2321 3.789032       1.779130  
1 1 1 6  2  6  o 299.210 1.6711 895.099 9.9926  881.530 13.819  909.970 14.466  296.837 2.3277 301.583 2.3984 -4.745941      3.342255  
1 1 1 6  2  7  o 310.352 1.7328 963.496 10.753  956.667 15.045  970.627 15.376  309.229 2.4327 311.475 2.4682 -2.245972      3.465548  
1 1 1 6  2  8  o 394.539 2.1960 1557.51 17.327  1550.09 24.331  1565.15 24.680  393.587 3.0909 395.491 3.1202 -1.904419      4.391961  
1 1 1 6  2  9  o 339.915 1.9593 1156.17 12.901  1157.00 16.330  1154.81 21.044  340.094 2.4009 339.737 3.0970 0.3568115      3.918651  
1 1 1 6  2  10 o 284.884 1.7243 812.362 9.7394  816.193 12.965  807.401 14.755  285.660 2.2694 284.108 2.5966 1.552368       3.448572  
1 1 1 6  2  11 o 315.814 1.8201 999.604 11.185  1006.29 14.282  988.991 17.989  317.192 2.2513 314.436 2.8605 2.756409       3.640167  
1 1 1 6  2  12 o 170.342 1.0192 290.329 3.3646  290.769 4.2623  289.602 5.4804  170.515 1.2498 170.169 1.6103 0.3455353      2.038419  
1 1 1 6  2  13 o 54.293  0.5303 29.546  0.5578  29.755  0.7075  29.202  0.9071  54.548  0.6485 54.038  0.8393 0.5102005      1.060628  
1 1 1 6  2  14 o 291.329 1.8907 848.836 11.014  842.512 15.405  855.451 15.754  290.220 2.6540 292.439 2.6936 -2.218689      3.781421  
1 1 1 6  2  15 o 239.055 1.7449 573.414 8.2523  558.926 12.546  584.461 10.956  236.380 2.6538 241.729 2.2661 -5.349197      3.489710  
1 1 1 6  2  16 f 468.135 3.0112 2192.93 28.185  2215.92 40.436  2171.20 39.307  470.517 4.2970 465.753 4.2198 4.764709       6.022496  
1 1 1 6  2  17 o 223.541 1.3789 500.463 6.1242  493.993 9.1736  505.665 8.2256  222.233 2.0640 224.849 1.8291 -2.615768      2.757844  
1 1 1 6  2  18 o 313.610 2.0376 982.925 12.764  963.688 17.550  1004.53 18.598  310.358 2.8273 316.861 2.9348 -6.502533      4.075117  
1 1 1 6  2  19 o 222.401 1.5654 495.132 6.5704  493.751 11.353  495.827 8.0569  222.155 2.5551 222.646 1.8094 -0.4916534     3.130873  
1 1 1 6  2  20 o 147.470 1.1227 214.487 3.0504  225.292 5.5848  209.893 3.6415  150.074 1.8607 144.867 1.2569 5.207123       2.245410  
1 1 1 6  2  21 o 297.603 1.7379 886.281 10.020  886.189 16.343  886.336 12.684  297.566 2.7460 297.640 2.1307 -0.7360840E-01 3.475712  
1 1 1 6  2  22 o 15.550  1.6357 2.4949  0.4759  2.3055  0.7735  2.6103  0.6037  14.947  2.6852 16.153  1.8687 -1.206309      3.271451  
1 1 1 6  2  23 o 141.176 0.9088 199.180 2.4853  200.066 4.0600  198.650 3.1431  141.422 1.4354 140.930 1.1151 0.4925690      1.817675  
1 1 1 6  2  24 o 20.165  1.2251 4.0883  0.4801  3.9835  0.7716  4.1544  0.6133  19.952  1.9337 20.378  1.5049 -0.4262962     2.450247  
1 1 1 6  2  25 o 220.160 1.3226 484.423 5.6263  487.813 9.2540  482.435 7.0865  220.745 2.0961 219.574 1.6137 1.171890       2.645290  
1 1 1 6  2  26 o 144.705 0.9330 209.420 2.6162  209.887 4.2669  209.138 3.3117  144.825 1.4731 144.586 1.1452 0.2386932      1.865910  
1 1 1 6  2  27 o 50.798  0.6831 25.752  0.6729  26.061  1.0981  25.566  0.8515  51.039  1.0757 50.556  0.8422 0.4833679      1.366158  
1 1 1 6  2  28 o 100.576 0.7796 101.084 1.5475  102.017 2.3956  100.416 2.0271  100.969 1.1863 100.184 1.0117 0.7858505      1.559121  
1 1 1 6  2  29 o 101.091 0.7556 102.450 1.4875  101.426 2.3877  103.100 1.9017  100.670 1.1859 101.513 0.9367 -0.8425827     1.511185  
1 1 1 6  2  30 o 81.985  0.7084 67.235  1.1286  67.359  1.8278  67.159  1.4347  82.040  1.1139 81.930  0.8756 0.1101074      1.416854  
1 1 1 6  2  31 o 116.345 0.8303 135.114 1.8684  136.956 3.0706  134.031 2.3543  116.959 1.3127 115.731 1.0172 1.228203       1.660650  
1 1 1 6  2  32 o 57.497  1.1623 32.823  1.1744  33.773  2.3128  32.493  1.3632  58.024  1.9930 56.971  1.1964 1.053150       2.324527  
1 1 1 6  2  33 o 43.591  0.8789 18.987  0.7575  19.282  1.1665  18.771  0.9962  43.879  1.3292 43.302  1.1503 0.5771561      1.757815  
1 1 1 6  2  34 o 58.568  0.7519 34.040  0.8546  35.550  1.4020  33.147  1.0781  59.586  1.1764 57.550  0.9367 2.036144       1.503777  
1 1 1 6  2  35 f 36.834  0.9922 13.675  0.7249  12.913  1.0794  14.302  0.9784  35.888  1.5038 37.781  1.2948 -1.893303      1.984431  
1 1 1 6  2  36 o 124.465 1.1107 155.509 2.7101  155.290 4.2771  155.655 3.5030  124.348 1.7198 124.582 1.4059 -0.2347794     2.221345  
1 1 1 6  2  37 o 8.8795  2.3944 0.3401  0.6422  -0.3561 0.8834  1.1200  0.9351  6.9553  3.1050 10.804  3.6456 -3.848426      4.788710  
1 1 1 6  2  38 o 56.735  0.8163 32.382  0.9191  31.369  1.3768  33.196  1.2343  55.921  1.2310 57.548  1.0724 -1.626671      1.632625  
1 1 1 6  2  39 o 24.146  1.3335 5.9056  0.6400  5.7286  0.9511  6.0520  0.8653  23.799  1.9981 24.492  1.7664 -0.6927681     2.666931  
1 1 1 6  2  40 o 28.611  1.1928 8.4198  0.6694  9.3047  0.8963  7.3037  1.0066  30.377  1.4752 26.845  1.8748 3.532026       2.385628  
1 1 1 6  2  41 o 52.815  0.8446 28.012  0.8825  27.589  1.1619  28.587  1.3568  52.370  1.1094 53.259  1.2737 -0.8890038     1.689116  
1 1 1 6  2  42 o 29.950  1.0470 9.1263  0.6263  9.6028  0.8830  8.6439  0.8886  30.752  1.4357 29.148  1.5243 1.603956       2.093915  
1 1 1 6  2  43 o 25.645  1.1506 6.7269  0.5897  6.3980  0.8224  7.0751  0.8462  24.993  1.6452 26.296  1.6089 -1.302975      2.301119  
1 1 1 6  2  44 o 15.143  1.8103 2.4926  0.5345  2.6708  0.7480  2.3067  0.7640  15.869  2.3568 14.416  2.7484 1.452946       3.620545  
1 1 1 6  2  45 o 24.683  1.1985 6.3328  0.5900  5.7767  0.8026  6.9867  0.8703  23.503  1.7074 25.864  1.6824 -2.361025      2.397029  
1 1 1 6  2  46 o 10.660  2.3546 1.4332  0.5579  1.5302  0.7199  1.2874  0.8826  11.164  3.1102 10.156  3.5359 1.008846       4.709130  
1 1 1 6  2  47 o 8.9068  2.7921 0.6068  0.9647  0.3729  1.6903  0.7198  1.1748  9.0174  4.1286 8.7963  3.7601 0.2211237      5.584210  
1 1 1 6  2  48 o 7.2809  2.1793 0.4160  0.5515  0.0958  0.9137  0.5996  0.6918  6.9724  3.1339 7.5895  3.0291 -0.6171060     4.358500  
1 1 1 6  2  49 o 7.1943  2.1683 0.4752  0.5576  0.1226  0.9230  0.6779  0.6997  6.8021  3.0936 7.5865  3.0392 -0.7844048     4.336700  
1 1 1 6  3  0  f 437.335 3.4344 1914.01 30.035  1914.01 30.035  1914.01 30.035  437.335 3.4344 437.335 3.4344 0.000000       0.000000  
1 1 1 6  3  1  o 86.328  0.5812 74.498  0.9896  74.339  1.2952  74.722  1.5338  86.218  0.7511 86.439  0.8872 -0.2210922     1.162478  
1 1 1 6  3  2  o 193.303 1.0918 373.731 4.2208  372.502 5.9383  374.985 6.0004  192.982 1.5386 193.624 1.5495 -0.6417389     2.183597  
1 1 1 6  3  3  o 79.508  0.5032 63.197  0.8000  64.055  1.1477  62.386  1.1156  80.032  0.7170 78.983  0.7062 1.049225       1.006452  
1 1 1 6  3  4  o 102.172 0.6152 104.253 1.2552  106.955 1.8343  101.874 1.7214  103.415 0.8868 100.929 0.8528 2.486229       1.230321  
1 1 1 6  3  5  o 329.629 1.8376 1087.17 12.114  1083.53 17.046  1090.88 17.219  329.073 2.5899 330.185 2.6075 -1.111908      3.675132  
1 1 1 6  3  6  o 76.212  0.4993 58.063  0.7608  58.946  1.0917  57.229  1.0608  76.775  0.7110 75.648  0.7011 1.126282       0.9985438 
1 1 1 6  3  7  o 147.101 0.8812 216.433 2.5052  216.489 3.1599  216.337 4.1102  147.130 1.0739 147.073 1.3973 0.5622864E-01  1.762306  
1 1 1 6  3  8  o 339.542 1.9607 1151.09 12.828  1144.75 16.088  1162.15 21.253  338.282 2.3780 340.801 3.1181 -2.519104      3.921409  
1 1 1 6  3  9  o 231.443 1.3534 534.454 6.0287  531.007 7.5479  540.528 10.020  230.421 1.6379 232.466 2.1551 -2.045288      2.706831  
1 1 1 6  3  10 o 266.491 1.5509 708.866 7.9654  704.950 9.9936  715.688 13.190  265.490 1.8821 267.491 2.4654 -2.000977      3.101722  
1 1 1 6  3  11 o 299.207 1.8102 895.606 10.724  896.522 14.200  894.390 16.359  299.390 2.3715 299.024 2.7354 0.3659973      3.620311  
1 1 1 6  3  12 o 354.478 2.0500 1254.42 14.005  1247.61 17.570  1266.29 23.192  353.176 2.4874 355.780 3.2593 -2.604309      4.100038  
1 1 1 6  3  13 o 219.353 1.4789 481.224 5.8635  481.204 6.9389  481.273 10.965  219.353 1.5817 219.353 2.4994 0.3204346E-03  2.957803  
1 1 1 6  3  14 o 117.613 1.0372 137.926 2.4294  142.645 3.6312  134.101 3.2687  119.428 1.5202 115.797 1.4114 3.631035       2.074403  
1 1 1 6  3  15 o 335.547 2.1736 1124.75 14.563  1099.39 19.942  1153.73 21.316  331.503 3.0078 339.590 3.1385 -8.087311      4.347128  
1 1 1 6  3  16 o 62.954  0.7868 39.087  0.9829  44.165  1.5096  35.350  1.2949  66.455  1.1358 59.454  1.0890 7.000732       1.573536  
1 1 1 6  3  17 o 386.205 2.4918 1491.82 19.236  1513.97 27.758  1471.36 26.682  388.958 3.5682 383.452 3.4792 5.506042       4.983678  
1 1 1 6  3  18 o 411.669 2.4906 1690.92 20.170  1723.86 31.650  1668.38 26.173  415.009 3.8132 408.330 3.2049 6.679108       4.981185  
1 1 1 6  3  19 o 230.422 1.3639 531.183 6.0925  530.679 9.9193  531.488 7.7203  230.326 2.1533 230.517 1.6746 -0.1906128     2.727804  
1 1 1 6  3  20 o 251.182 1.7516 632.876 8.3528  626.244 14.229  636.362 10.318  250.152 2.8441 252.212 2.0454 -2.059845      3.503233  
1 1 1 6  3  21 o 64.164  0.6859 41.247  0.8762  40.364  1.2950  41.993  1.1900  63.529  1.0192 64.799  0.9182 -1.269451      1.371823  
1 1 1 6  3  22 o 67.291  0.7599 44.731  0.9162  46.539  1.7551  44.054  1.0742  68.212  1.2865 66.370  0.8093 1.841820       1.519864  
1 1 1 6  3  23 o 114.118 0.7913 129.330 1.7324  133.494 2.9144  127.054 2.1543  115.525 1.2614 112.710 0.9557 2.815048       1.582536  
1 1 1 6  3  24 o 122.426 0.8233 150.152 1.9596  148.924 3.1607  150.920 2.4975  122.014 1.2952 122.837 1.0166 -0.8226242     1.646518  
1 1 1 6  3  25 o 128.254 0.8519 164.703 2.1228  163.913 3.4328  165.192 2.7012  127.999 1.3409 128.509 1.0510 -0.5099258     1.703729  
1 1 1 6  3  26 o 152.752 0.9708 233.837 2.8841  231.915 4.6471  235.042 3.6783  152.230 1.5263 153.275 1.1999 -1.044785      1.941503  
1 1 1 6  3  27 o 88.044  0.7060 77.530  1.2068  77.616  1.9584  77.476  1.5322  88.080  1.1117 88.008  0.8705 0.7169342E-01  1.411984  
1 1 1 6  3  28 o 70.846  0.6745 50.469  0.9332  49.004  1.4790  51.438  1.2028  69.984  1.0567 71.708  0.8387 -1.724564      1.349036  
1 1 1 6  3  29 o 54.264  0.6961 29.316  0.7318  30.050  1.2007  28.882  0.9232  54.799  1.0955 53.730  0.8591 1.068733       1.392199  
1 1 1 6  3  30 o 67.285  0.6944 45.472  0.9127  44.489  1.4481  46.119  1.1755  66.675  1.0859 67.895  0.8657 -1.219658      1.388765  
1 1 1 6  3  31 o 65.577  0.7029 43.089  0.8981  42.786  1.4405  43.282  1.1487  65.383  1.1016 65.771  0.8733 -0.3887787     1.405735  
1 1 1 6  3  32 o 47.430  1.2154 21.678  1.0032  24.325  2.0463  20.841  1.1509  49.237  2.0780 45.623  1.2614 3.613865       2.430853  
1 1 1 6  3  33 o 48.343  0.8234 23.300  0.7885  24.080  1.2099  22.725  1.0395  49.040  1.2336 47.646  1.0909 1.393562       1.646726  
1 1 1 6  3  34 o 33.680  0.9723 11.325  0.6365  11.525  1.0339  11.202  0.8077  33.912  1.5243 33.447  1.2075 0.4653702      1.944638  
1 1 1 6  3  35 o 55.757  0.9629 31.327  1.0503  30.293  1.6540  32.026  1.3597  54.969  1.5045 56.545  1.2023 -1.576294      1.925850  
1 1 1 6  3  36 o 10.334  2.5362 0.6491  0.6440  1.7938  1.1447  0.1189  0.7790  13.182  3.9962 7.4863  3.1240 5.695301       5.072381  
1 1 1 6  3  37 o 70.033  0.9109 48.917  1.2142  50.072  2.0741  48.315  1.4977  70.627  1.4683 69.438  1.0784 1.189339       1.821820  
1 1 1 6  3  38 o 9.2970  2.3758 0.6308  0.6201  -0.1190 0.9258  1.2407  0.8350  7.5770  3.2901 11.017  3.4281 -3.440041      4.751513  
1 1 1 6  3  39 o 31.359  1.1462 9.9227  0.7137  9.7992  1.0723  10.021  0.9562  31.168  1.7201 31.549  1.5154 -0.3809128     2.292461  
1 1 1 6  3  40 o 39.158  0.9471 15.482  0.7249  15.247  1.1498  15.636  0.9339  38.881  1.4786 39.434  1.1841 -0.5531845     1.894277  
1 1 1 6  3  41 o 26.231  1.2204 6.9933  0.6266  6.9278  0.9910  7.0368  0.8087  26.088  1.8993 26.374  1.5332 -0.2853031     2.440880  
1 1 1 6  3  42 o 12.002  2.2991 1.5897  0.5538  1.6995  0.8998  1.5228  0.7027  12.279  3.4955 11.725  2.9874 0.5535994      4.598214  
1 1 1 6  3  43 o 31.203  1.0610 10.029  0.6424  9.5188  1.0271  10.357  0.8234  30.462  1.6859 31.943  1.2888 -1.480862      2.122096  
1 1 1 6  3  44 o 17.216  1.6864 3.0163  0.5678  3.9921  0.9186  2.4127  0.7224  19.378  2.3702 15.054  2.3995 4.324219       3.372762  
1 1 1 6  3  45 o 6.3062  2.0152 -0.1949 0.5389  -0.3685 0.8596  -0.0825 0.6917  6.3873  2.9327 6.2251  2.7646 0.1622558      4.030383  
1 1 1 6  3  46 o 7.9088  2.3195 0.4893  0.5997  0.5139  0.8892  0.4688  0.8121  8.0510  3.3472 7.7666  3.2120 0.2844129      4.639059  
1 1 1 6  3  47 o 12.322  3.1137 2.0649  0.9524  3.7089  1.6454  1.2365  1.1680  14.861  4.8360 9.7825  3.9234 5.078012       6.227331  
1 1 1 6  3  48 o 14.334  2.3081 2.7009  0.6515  3.3158  0.9536  2.1628  0.8921  16.142  3.0646 12.526  3.4523 3.616136       4.616249  
1 1 1 6  3  49 o 6.9330  2.1854 0.2590  0.6036  0.5097  0.9394  0.0828  0.7876  7.4839  3.2817 6.3821  2.8868 1.101820       4.370767  
1 1 1 6  4  0  o 84.580  0.8751 71.563  1.4800  71.563  1.4800  71.563  1.4800  84.580  0.8751 84.580  0.8751 -0.000000      0.000000  
1 1 1 6  4  1  o 130.040 0.7556 169.080 1.9647  170.932 2.8145  167.321 2.7439  130.734 1.0764 129.346 1.0607 1.388229       1.511198  
1 1 1 6  4  2  o 161.246 0.9213 260.021 2.9709  258.676 4.1670  261.412 4.2368  160.822 1.2955 161.670 1.3103 -0.8479614     1.842647  
1 1 1 6  4  3  o 505.849 2.8111 2562.49 28.439  2564.82 40.229  2560.17 40.209  506.078 3.9746 505.619 3.9763 0.4592896      5.622108  
1 1 1 6  4  4  o 191.365 1.0843 366.256 4.1496  368.286 5.9115  364.284 5.8262  191.888 1.5403 190.843 1.5264 1.044983       2.168571  
1 1 1 6  4  5  o 171.736 0.9295 294.437 3.1597  291.289 4.1688  298.687 4.8436  170.661 1.2214 172.812 1.4014 -2.150391      1.858947  
1 1 1 6  4  6  o 252.554 1.4639 638.490 7.1661  639.866 9.0825  636.223 11.663  252.925 1.7955 252.184 2.3125 0.7411957      2.927702  
1 1 1 6  4  7  o 178.278 1.0532 317.627 3.6215  316.936 4.5522  318.820 5.9772  178.017 1.2786 178.539 1.6739 -0.5215302     2.106375  
1 1 1 6  4  8  o 236.811 1.3827 559.563 6.2998  556.015 7.8842  565.829 10.478  235.782 1.6719 237.840 2.2026 -2.058548      2.765316  
1 1 1 6  4  9  o 280.960 1.6284 789.215 8.8445  788.190 11.156  790.949 14.512  280.723 1.9870 281.198 2.5803 -0.4743042     3.256718  
1 1 1 6  4  10 o 465.715 2.6759 2168.64 24.091  2164.56 30.381  2175.54 39.539  465.157 3.2657 466.272 4.2399 -1.115051      5.351735  
1 1 1 6  4  11 o 52.022  0.5928 26.924  0.5737  26.687  0.6924  27.442  1.0246  51.659  0.6701 52.384  0.9780 -0.7249794     1.185542  
1 1 1 6  4  12 o 574.486 3.1891 3302.35 36.636  3276.75 51.246  3329.11 52.395  572.212 4.4779 576.760 4.5422 -4.547485      6.378285  
1 1 1 6  4  13 o 284.107 1.8445 807.205 10.478  799.738 14.631  815.068 15.014  282.759 2.5872 285.455 2.6298 -2.695923      3.689049  
1 1 1 6  4  14 o 312.691 2.2591 978.583 13.862  976.040 21.809  980.307 17.955  312.338 3.4913 313.045 2.8679 -0.7075806     4.518161  
1 1 1 6  4  15 o 335.882 2.1746 1128.66 14.608  1130.42 20.717  1126.91 20.600  336.142 3.0815 335.621 3.0690 0.5209656      4.349104  
1 1 1 6  4  16 o 189.743 1.5517 360.118 5.8886  360.209 8.3240  360.028 8.3315  189.767 2.1932 189.720 2.1957 0.4779053E-01  3.103446  
1 1 1 6  4  17 o 92.782  0.8087 85.030  1.3905  88.897  2.5165  83.331  1.6682  94.281  1.3346 91.284  0.9138 2.996872       1.617444  
1 1 1 6  4  18 o 167.668 1.0380 277.808 3.3023  291.663 5.7129  270.855 4.0469  170.766 1.6727 164.569 1.2296 6.197159       2.075997  
1 1 1 6  4  19 o 225.757 1.3389 509.798 5.8593  509.809 9.5434  509.792 7.4232  225.751 2.1137 225.762 1.6440 -0.1144409E-01 2.677780  
1 1 1 6  4  20 o 140.360 1.0702 196.594 2.8277  198.418 4.9256  195.697 3.4535  140.839 1.7487 139.881 1.2345 0.9583282      2.140497  
1 1 1 6  4  21 o 304.745 2.1138 928.841 12.130  931.909 21.083  927.323 14.830  305.071 3.4554 304.420 2.4358 0.6505737      4.227626  
1 1 1 6  4  22 o 224.650 1.3992 504.686 6.2162  506.612 9.5396  503.266 8.1950  225.014 2.1198 224.286 1.8269 0.7272339      2.798395  
1 1 1 6  4  23 o 259.891 1.5318 676.213 7.7212  674.880 12.553  677.024 9.7928  259.661 2.4172 260.122 1.8823 -0.4607544     3.063641  
1 1 1 6  4  24 o 36.076  0.8167 13.087  0.5825  12.531  0.8831  13.514  0.7750  35.394  1.2475 36.758  1.0543 -1.364040      1.633307  
1 1 1 6  4  25 o 156.722 0.9862 246.278 3.0113  243.384 4.8261  248.123 3.8534  155.957 1.5473 157.488 1.2234 -1.530334      1.972484  
1 1 1 6  4  26 f 105.364 0.7609 110.959 1.5536  111.457 2.5351  110.659 1.9661  105.548 1.2009 105.179 0.9346 0.3685532      1.521774  
1 1 1 6  4  27 o 74.955  0.6775 56.134  0.9868  56.489  1.5997  55.916  1.2538  75.143  1.0644 74.767  0.8385 0.3754120      1.355019  
1 1 1 6  4  28 o 54.580  0.6817 29.846  0.7222  29.630  1.1700  29.979  0.9179  54.417  1.0751 54.744  0.8384 -0.3265686     1.363307  
1 1 1 6  4  29 o 54.873  0.6945 30.108  0.7410  30.211  1.1985  30.044  0.9429  54.945  1.0906 54.801  0.8603 0.1446915      1.389081  
1 1 1 6  4  30 f 96.378  0.7524 92.388  1.3985  95.065  2.3223  90.865  1.7518  97.457  1.1914 95.298  0.9191 2.159836       1.504751  
1 1 1 6  4  31 o 45.219  0.8087 20.374  0.7246  21.138  1.1113  19.808  0.9558  45.951  1.2092 44.487  1.0742 1.463936       1.617428  
1 1 1 6  4  32 o 54.059  1.1898 30.261  1.1397  27.162  2.1380  31.491  1.3470  52.033  2.0545 56.086  1.2009 -4.053162      2.379687  
1 1 1 6  4  33 o 50.136  0.9318 25.247  0.8858  24.948  1.5120  25.403  1.0930  49.897  1.5152 50.375  1.0849 -0.4780350     1.863519  
1 1 1 6  4  34 o 37.462  1.0792 14.173  0.7655  13.732  1.3040  14.405  0.9455  37.000  1.7621 37.925  1.2466 -0.9251671     2.158479  
1 1 1 6  4  35 o 62.049  1.0311 38.591  1.2796  38.338  1.8040  38.847  1.8152  61.844  1.4585 62.254  1.4579 -0.4095993     2.062224  
1 1 1 6  4  36 o 19.286  1.6806 3.8273  0.6339  3.2765  0.9573  4.2574  0.8460  18.004  2.6585 20.567  2.0566 -2.562710      3.361140  
1 1 1 6  4  37 o 31.113  1.2908 9.6170  0.7676  10.150  1.3083  9.3374  0.9478  31.735  2.0613 30.490  1.5543 1.245495       2.581655  
1 1 1 6  4  38 o 44.156  0.9235 19.420  0.8090  20.683  1.2395  18.483  1.0678  45.389  1.3654 42.923  1.2439 2.466484       1.847072  
1 1 1 6  4  39 o 23.479  1.3488 5.4605  0.6200  6.1158  1.0049  5.0578  0.7878  24.573  2.0447 22.384  1.7598 2.189619       2.697685  
1 1 1 6  4  40 o 13.524  2.1672 2.0455  0.5761  1.4442  0.9324  2.4168  0.7327  11.678  3.6202 15.370  2.3837 -3.691643      4.334469  
1 1 1 6  4  41 o 6.4355  2.0541 -0.4220 0.5513  -0.0523 0.8765  -0.6641 0.7092  7.3776  3.2024 5.4933  2.5734 1.884336       4.108257  
1 1 1 6  4  42 o 16.610  1.8665 3.0971  0.5682  2.3650  0.8989  3.5844  0.7334  14.568  3.1733 18.653  1.9658 -4.084042      3.732910  
1 1 1 6  4  43 o 6.9656  2.1167 -0.1024 0.5317  0.4783  0.8585  -0.4638 0.6772  8.3497  3.3575 5.5815  2.5787 2.768230       4.233474  
1 1 1 6  4  44 o 6.7372  2.0669 -0.0222 0.5348  -0.5691 0.8573  0.3262  0.6843  6.1823  2.8735 7.2920  2.9718 -1.109711      4.133818  
1 1 1 6  4  45 o 17.114  1.7661 3.3424  0.5574  2.8253  0.8922  3.6735  0.7139  15.592  2.9680 18.636  1.9153 -3.044257      3.532295  
1 1 1 6  4  46 o 28.029  1.2323 8.2211  0.6849  9.0599  1.0551  7.6103  0.9004  29.192  1.8073 26.867  1.6757 2.324835       2.464597  
1 1 1 6  4  47 o 7.1251  2.3986 -0.4927 0.7993  -0.0558 1.5779  -0.6435 0.9270  8.2438  3.8574 6.0063  2.8519 2.237534       4.797140  
1 1 1 6  4  48 o 15.850  1.9409 2.9039  0.5867  3.9140  0.9787  2.3372  0.7330  17.970  2.7231 13.730  2.7666 4.240663       3.881894  
1 1 1 6  4  49 o 6.2168  2.0553 -0.2187 0.6342  0.0532  0.9358  -0.4497 0.8626  6.6638  3.0598 5.7697  2.7450 0.8941126      4.110615  
1 1 1 6  5  0  o 107.266 1.0660 115.099 2.2864  115.099 2.2864  115.099 2.2864  107.266 1.0660 107.266 1.0660 0.000000       0.000000  
1 1 1 6  5  1  o 355.821 1.9844 1266.94 14.121  1270.94 20.047  1263.01 19.895  356.376 2.8126 355.265 2.8000 1.111938       3.968714  
1 1 1 6  5  2  o 399.062 2.2259 1593.64 17.762  1581.40 24.849  1606.42 25.399  397.498 3.1257 400.625 3.1699 -3.127197      4.451727  
1 1 1 6  5  3  o 154.261 0.9602 238.516 2.9488  232.208 4.3525  243.869 4.0091  152.370 1.4283 156.152 1.2837 -3.781555      1.920382  
1 1 1 6  5  4  o 127.207 0.7692 162.596 1.9058  165.292 2.4437  158.410 3.0450  128.561 0.9504 125.854 1.2097 2.707825       1.538399  
1 1 1 6  5  5  f 450.589 2.5797 2036.50 22.625  2050.74 28.905  2013.98 36.356  452.679 3.1927 448.499 4.0531 4.179962       5.159499  
1 1 1 6  5  6  o 186.448 1.0968 348.011 3.9575  348.981 5.0045  346.392 6.4657  186.799 1.3395 186.098 1.7372 0.7016602      2.193665  
1 1 1 6  5  7  o 133.242 1.0096 178.603 2.6674  186.990 3.5979  168.365 3.9748  136.738 1.3156 129.747 1.5318 6.990585       2.019183  
1 1 1 6  5  8  o 234.797 1.3717 550.625 6.2084  548.529 7.7947  554.262 10.268  234.192 1.6642 235.402 2.1809 -1.209961      2.743310  
1 1 1 6  5  9  o 248.862 1.4490 619.382 6.9750  619.266 8.8069  619.578 11.424  248.835 1.7696 248.888 2.2951 -0.5238342E-01 2.898093  
1 1 1 6  5  10 o 450.590 2.5064 2031.06 22.585  2042.09 32.197  2020.38 31.688  451.793 3.5632 449.387 3.5257 2.405609       5.012720  
1 1 1 6  5  11 o 332.882 1.8605 1108.33 12.386  1103.68 17.408  1113.11 17.626  332.174 2.6203 333.590 2.6419 -1.415894      3.720941  
1 1 1 6  5  12 o 91.143  0.7890 82.509  1.3901  80.928  1.7458  85.248  2.2979  89.959  0.9703 92.327  1.2445 -2.368416      1.578052  
1 1 1 6  5  13 o 83.654  0.7928 69.933  1.3255  71.249  1.9174  68.728  1.8345  84.407  1.1358 82.900  1.1064 1.506744       1.585626  
1 1 1 6  5  14 o 69.061  0.5941 47.567  0.8094  48.460  1.2580  46.937  1.0573  69.612  0.9036 68.510  0.7716 1.102188       1.188216  
1 1 1 6  5  15 o 131.886 1.1317 173.871 2.9836  171.348 4.1410  176.596 4.3025  130.892 1.5818 132.881 1.6189 -1.988998      2.263436  
1 1 1 6  5  16 o 117.256 1.0441 137.328 2.4455  140.917 3.5646  134.137 3.3614  118.701 1.5015 115.811 1.4512 2.890091       2.088196  
1 1 1 6  5  17 o 244.896 1.3958 599.811 6.8354  603.784 9.7603  595.987 9.5758  245.691 1.9863 244.100 1.9615 1.590851       2.791528  
1 1 1 6  5  18 o 175.063 1.0609 307.215 3.6198  303.381 5.7943  309.669 4.6358  174.162 1.6635 175.964 1.3173 -1.801468      2.121851  
1 1 1 6  5  19 f 59.209  0.6517 35.135  0.7662  34.396  1.1479  35.729  1.0290  58.646  0.9786 59.772  0.8607 -1.126453      1.303305  
1 1 1 6  5  20 o 52.847  0.7637 28.517  0.7358  26.489  1.3300  29.412  0.8833  51.463  1.2922 54.231  0.8144 -2.767731      1.527459  
1 1 1 6  5  21 o 375.608 2.5837 1412.53 18.294  1414.15 31.708  1411.73 22.398  375.674 4.2201 375.541 2.9821 0.1328125      5.167424  
1 1 1 6  5  22 o 82.349  0.7112 67.069  1.1480  71.514  1.8388  64.229  1.4697  84.559  1.0873 80.138  0.9170 4.420479       1.422338  
1 1 1 6  5  23 o 115.848 0.8251 134.423 1.8967  132.745 2.8587  135.742 2.5350  115.200 1.2407 116.497 1.0880 -1.296677      1.650231  
1 1 1 6  5  24 o 81.756  0.6751 66.976  1.0761  66.304  1.7215  67.406  1.3787  81.417  1.0572 82.095  0.8397 -0.6773834     1.350121  
1 1 1 6  5  25 o 111.373 0.7835 123.326 1.6803  126.856 2.8005  121.341 2.1003  112.605 1.2435 110.141 0.9535 2.464928       1.566970  
1 1 1 6  5  26 o 222.374 1.3378 494.316 5.7472  498.153 9.4569  492.068 7.2369  223.023 2.1202 221.726 1.6320 1.297180       2.675514  
1 1 1 6  5  27 o 95.521  0.7282 91.459  1.3548  90.501  2.1735  92.068  1.7325  95.106  1.1427 95.936  0.9029 -0.8294373     1.456364  
1 1 1 6  5  28 o 12.161  1.9213 1.5788  0.4559  1.2155  0.7331  1.8079  0.5822  10.894  3.1728 13.429  2.1677 -2.534204      3.842595  
1 1 1 6  5  29 o 73.982  0.6876 55.241  0.9966  52.249  1.5526  57.338  1.2998  72.258  1.0743 75.705  0.8585 -3.447067      1.375184  
1 1 1 6  5  30 o 109.011 0.7988 118.929 1.6873  118.940 2.7511  118.922 2.1362  109.005 1.2619 109.018 0.9797 -0.1350403E-01 1.597605  
1 1 1 6  5  31 o 77.547  0.8651 60.187  1.2571  60.260  2.2044  60.152  1.5303  77.567  1.4210 77.528  0.9869 0.3823853E-01  1.730117  
1 1 1 6  5  32 o 28.751  1.7050 0.0000  0.0000  ?       ?       8.2846  0.9804  ?       ?      28.751  1.7050 ?              ?         
1 1 1 6  5  33 o 60.698  0.8499 36.804  1.0304  35.232  1.4130  38.590  1.5058  59.317  1.1910 62.078  1.2128 -2.761288      1.699858  
1 1 1 6  5  34 o 112.149 1.0445 125.732 2.2888  124.523 2.9316  127.619 3.6629  111.487 1.3148 112.811 1.6235 -1.323456      2.089077  
1 1 1 6  5  35 o 72.823  0.8502 53.094  1.2379  52.172  1.7237  54.075  1.7789  72.171  1.1942 73.474  1.2105 -1.303062      1.700432  
1 1 1 6  5  36 o 62.587  0.7761 39.653  0.9489  37.214  1.4872  41.328  1.2325  60.933  1.2203 64.241  0.9593 -3.308441      1.552215  
1 1 1 6  5  37 o 50.663  0.9830 25.740  0.9521  25.839  1.6032  25.686  1.1833  50.711  1.5808 50.615  1.1689 0.9578323E-01  1.966015  
1 1 1 6  5  38 o 43.906  0.9057 19.539  0.7784  18.340  1.2125  20.380  1.0153  42.731  1.4187 45.081  1.1261 -2.350227      1.811329  
1 1 1 6  5  39 o 12.603  2.3427 1.6395  0.5885  2.0579  0.9505  1.3794  0.7494  13.818  3.4470 11.389  3.1734 2.429338       4.685342  
1 1 1 6  5  40 o 34.848  1.0003 12.266  0.6776  12.160  1.0928  12.332  0.8636  34.691  1.5750 35.006  1.2335 -0.3148537     2.000556  
1 1 1 6  5  41 o 6.6451  2.0804 -0.1721 0.5365  -0.2591 0.8643  -0.1176 0.6842  6.9132  3.0791 6.3769  2.7985 0.5362787      4.160851  
1 1 1 6  5  42 o 8.2955  2.2493 0.3832  0.5364  1.0630  0.8663  -0.0393 0.6830  10.110  3.5047 6.4808  2.8203 3.629331       4.498502  
1 1 1 6  5  43 o 21.879  1.3687 4.9541  0.5843  4.9638  0.9337  4.9479  0.7491  21.814  2.1401 21.945  1.7069 -0.1307125     2.737422  
1 1 1 6  5  44 o 27.553  1.1423 7.7362  0.6172  8.3689  0.9891  7.3329  0.7898  28.392  1.7419 26.714  1.4781 1.677380       2.284548  
1 1 1 6  5  45 o 17.428  1.6599 3.1668  0.5660  4.0157  0.9245  2.6580  0.7158  19.182  2.4098 15.673  2.2835 3.509109       3.319822  
1 1 1 6  5  46 o 19.871  1.8766 4.3765  0.7046  4.8307  1.2300  4.1546  0.8597  20.253  3.0367 19.490  2.2055 0.7630596      3.753101  
1 1 1 6  5  47 o 5.9717  2.0802 -1.0101 0.6929  -1.6703 1.5520  -0.8458 0.7744  6.7708  3.3283 5.1726  2.4961 1.598187       4.160336  
1 1 1 6  5  48 o 6.9266  2.1489 0.2481  0.5507  0.4845  0.9144  0.1135  0.6898  7.5743  3.2790 6.2790  2.7782 1.295346       4.297712  
1 1 1 6  5  49 o 6.3914  2.0835 -0.1342 0.6429  -0.7863 0.9289  0.4651  0.8906  5.5536  2.6899 7.2293  3.1825 -1.675698      4.166978  
1 1 1 6  6  0  o 349.686 2.7606 1223.41 19.304  1223.41 19.304  1223.41 19.304  349.686 2.7606 349.686 2.7606 0.000000       0.000000  
1 1 1 6  6  1  f 251.383 1.4144 631.997 7.1092  638.028 10.188  626.274 9.9253  252.551 2.0169 250.215 1.9834 2.335739       2.828732  
1 1 1 6  6  2  o 141.528 0.9549 200.277 2.7022  202.510 3.8743  198.162 3.7707  142.296 1.3613 140.760 1.3394 1.535843       1.909787  
1 1 1 6  6  3  o 180.001 1.3764 313.287 4.5757  297.270 5.4388  352.087 8.4648  172.399 1.5774 187.604 2.2560 -15.20488      2.752791  
1 1 1 6  6  4  o 243.098 1.5829 591.153 7.6954  589.139 10.828  593.209 10.939  242.680 2.2308 243.516 2.2461 -0.8361053     3.165704  
1 1 1 6  6  5  o 198.860 1.1654 396.047 4.4935  397.677 5.7005  393.374 7.3026  199.406 1.4294 198.315 1.8412 1.090164       2.330884  
1 1 1 6  6  6  o 205.196 1.5239 418.503 6.0370  411.210 7.5713  431.234 10.003  202.764 1.8670 207.629 2.4089 -4.865097      3.047705  
1 1 1 6  6  7  o 362.498 2.0874 1314.92 14.652  1315.97 18.536  1313.18 23.922  362.708 2.5552 362.287 3.3015 0.4213257      4.174807  
1 1 1 6  6  8  o 409.746 2.2806 1679.43 18.687  1668.98 26.198  1690.27 26.663  408.449 3.2070 411.044 3.2433 -2.594635      4.561154  
1 1 1 6  6  9  o 279.729 1.5697 782.311 8.7779  773.087 12.199  792.213 12.640  278.021 2.1940 281.437 2.2456 -3.416870      3.139475  
1 1 1 6  6  10 o 162.950 0.9453 265.541 3.0808  264.919 4.3404  266.172 4.3737  162.758 1.3334 163.142 1.3405 -0.3842010     1.890699  
1 1 1 6  6  11 o 272.457 1.9632 744.518 10.566  755.608 13.950  729.593 16.183  274.849 2.5377 270.063 2.9961 4.786041       3.926418  
1 1 1 6  6  12 o 186.995 1.2420 349.575 4.6429  345.196 6.4570  354.263 6.6809  185.783 1.7378 188.207 1.7749 -2.423462      2.483952  
1 1 1 6  6  13 o 361.137 2.1776 1305.69 15.596  1297.15 23.602  1312.30 20.778  360.080 3.2773 362.195 2.8684 -2.115479      4.355259  
1 1 1 6  6  14 o 386.469 2.4889 1494.27 19.235  1484.30 26.948  1504.63 27.465  385.156 3.4984 387.783 3.5413 -2.626801      4.977865  
1 1 1 6  6  15 o 413.634 3.2619 1712.29 26.975  1693.63 37.557  1732.16 38.768  411.312 4.5655 415.955 4.6601 -4.642548      6.523808  
1 1 1 6  6  16 o 441.694 2.8466 1952.24 25.139  1933.20 35.064  1972.37 36.062  439.483 3.9893 443.905 4.0619 -4.422699      5.693230  
1 1 1 6  6  17 o 235.897 1.4574 555.780 6.7876  551.433 8.8970  561.834 10.499  234.800 1.8946 236.994 2.2150 -2.194244      2.914757  
1 1 1 6  6  18 o 221.192 1.4657 489.323 6.4828  493.565 9.2744  485.271 9.0654  222.128 2.0876 220.255 2.0579 1.873520       2.931426  
1 1 1 6  6  19 o 138.141 0.8845 190.470 2.3621  192.365 3.8833  189.356 2.9761  138.683 1.4001 137.599 1.0814 1.083755       1.769072  
1 1 1 6  6  20 o 190.828 1.1564 363.812 4.2656  366.000 7.0071  362.524 5.3766  191.276 1.8317 190.380 1.4121 0.8961792      2.312777  
1 1 1 6  6  21 o 162.232 1.1972 263.834 3.6872  261.520 6.2845  265.048 4.5532  161.679 1.9435 162.784 1.3985 -1.104813      2.394404  
1 1 1 6  6  22 o 226.742 1.3573 512.297 5.9165  522.021 9.8759  506.854 7.3893  228.397 2.1620 225.088 1.6414 3.308548       2.714508  
1 1 1 6  6  23 o 70.050  0.6535 49.149  0.8930  48.756  1.4279  49.401  1.1443  69.818  1.0226 70.281  0.8141 -0.4629745     1.307076  
1 1 1 6  6  24 o 174.435 1.0817 303.001 3.6257  309.622 6.0630  299.315 4.5237  175.898 1.7234 172.972 1.3076 2.926514       2.163366  
1 1 1 6  6  25 o 170.104 1.0610 288.819 3.4821  292.330 5.7542  286.791 4.3738  170.902 1.6835 169.305 1.2917 1.596573       2.121925  
1 1 1 6  6  26 o 117.758 0.8180 137.767 1.8497  142.162 3.1052  135.350 2.3028  119.196 1.3026 116.320 0.9899 2.876129       1.636003  
1 1 1 6  6  27 o 19.575  1.2835 3.9578  0.4780  3.4105  0.7784  4.2891  0.6056  18.449  2.1095 20.700  1.4628 -2.251116      2.567068  
1 1 1 6  6  28 o 16.104  1.8477 2.7993  0.5087  2.3299  0.9455  2.9906  0.6035  14.929  3.2568 17.279  1.7465 -2.349845      3.695485  
1 1 1 6  6  29 o 74.385  0.7934 55.576  1.0728  54.891  1.9808  55.860  1.2761  74.047  1.3376 74.723  0.8539 -0.6756516     1.586878  
1 1 1 6  6  30 o 96.394  0.8588 93.549  1.5181  91.639  2.7546  94.382  1.8194  95.665  1.4397 97.123  0.9366 -1.458229      1.717603  
1 1 1 6  6  31 o 42.346  1.0041 18.059  0.8396  17.303  1.2794  18.631  1.1127  41.557  1.5393 43.135  1.2898 -1.577778      2.008275  
1 1 1 6  6  32 o 24.150  1.9630 6.2075  0.8240  5.1607  1.5562  6.6152  0.9713  22.615  3.4407 25.685  1.8907 -3.070068      3.925989  
1 1 1 6  6  33 o 93.157  0.8713 86.888  1.6223  86.487  2.2499  87.323  2.3414  92.935  1.2104 93.379  1.2537 -0.4434052     1.742688  
1 1 1 6  6  34 o 45.876  0.9179 21.086  0.8419  21.162  1.2057  21.013  1.1762  45.956  1.3118 45.796  1.2842 0.1597404      1.835707  
1 1 1 6  6  35 o 60.346  0.7729 36.479  0.9049  36.431  1.4703  36.509  1.1481  60.303  1.2191 60.389  0.9506 -0.8583069E-01 1.545892  
1 1 1 6  6  36 o 20.543  1.5314 4.2929  0.6053  4.0945  0.9906  4.4111  0.7647  20.138  2.4596 20.947  1.8253 -0.8089695     3.062891  
1 1 1 6  6  37 o 36.386  1.1784 13.407  0.8124  13.013  1.3820  13.615  1.0043  35.941  1.9225 36.831  1.3634 -0.8893929     2.356865  
1 1 1 6  6  38 o 47.644  0.9064 22.782  0.8564  22.838  1.2986  22.738  1.1394  47.684  1.3616 47.604  1.1967 0.8008957E-01  1.812789  
1 1 1 6  6  39 o 40.282  0.9324 16.351  0.7329  16.188  1.1698  16.456  0.9402  40.090  1.4589 40.473  1.1615 -0.3830643     1.864857  
1 1 1 6  6  40 o 30.831  1.0897 9.5327  0.6546  9.9170  1.0612  9.2966  0.8318  31.296  1.6954 30.366  1.3696 0.9294205      2.179483  
1 1 1 6  6  41 o 17.380  1.6705 3.0623  0.5681  3.4172  0.9211  2.8444  0.7218  18.132  2.5401 16.628  2.1704 1.504049       3.341024  
1 1 1 6  6  42 o 6.7117  2.0494 -0.1389 0.5420  -0.9542 0.8609  0.3966  0.6977  5.7613  2.7416 7.6621  3.0470 -1.900715      4.098866  
1 1 1 6  6  43 o 27.064  1.1587 7.4416  0.6143  7.8732  0.9835  7.1654  0.7867  27.640  1.7790 26.488  1.4851 1.152433       2.317423  
1 1 1 6  6  44 o 32.058  1.0473 10.499  0.6555  10.981  1.0569  10.198  0.8355  32.557  1.6232 31.559  1.3238 0.9986668      2.094518  
1 1 1 6  6  45 o 19.726  1.4872 3.9025  0.5678  5.4721  0.9532  3.0392  0.7069  22.602  2.1087 16.850  2.0977 5.751852       2.974441  
1 1 1 6  6  46 o 7.0315  2.3671 -0.8791 0.7008  0.4692  1.5196  -1.2434 0.7898  9.1529  4.0795 4.9100  2.4023 4.242919       4.734282  
1 1 1 6  6  47 o 14.093  2.4645 2.4426  0.6637  3.6367  1.1694  1.8751  0.8061  16.289  3.6767 11.897  3.2828 4.391401       4.928990  
1 1 1 6  6  48 o 6.7455  2.1354 0.1367  0.5845  0.3404  0.8987  -0.0125 0.7694  7.2356  3.1902 6.2554  2.8395 0.9801574      4.270807  
1 1 1 6  7  0  f 274.680 2.5198 754.847 13.840  754.847 13.840  754.847 13.840  274.680 2.5198 274.680 2.5198 0.000000       0.000000  
1 1 1 6  7  1  o 112.059 0.6894 126.159 1.5016  123.084 2.4135  128.100 1.9180  110.939 1.0878 113.179 0.8473 -2.239975      1.378845  
1 1 1 6  7  2  o 404.600 2.6025 1638.47 21.060  1639.15 29.797  1637.78 29.768  404.685 3.6815 404.516 3.6795 0.1690674      5.205018  
1 1 1 6  7  3  o 68.705  1.0821 0.0000  0.0000  ?       ?       47.207  1.4869  ?       ?      68.705  1.0821 ?              ?         
1 1 1 6  7  4  o 554.234 3.5550 3075.96 39.404  3063.14 55.372  3089.11 56.085  553.067 5.0059 555.400 5.0490 -2.333130      7.110002  
1 1 1 6  7  5  o 320.214 1.8523 1025.53 11.482  1024.95 14.514  1026.49 18.771  320.108 2.2671 320.320 2.9300 -0.2125854     3.704665  
1 1 1 6  7  6  o 336.871 1.8808 1135.16 12.672  1133.38 17.877  1136.96 17.964  336.605 2.6555 337.137 2.6642 -0.5318298     3.761619  
1 1 1 6  7  7  o 289.900 1.6247 840.204 9.4148  829.377 13.070  851.883 13.574  287.961 2.2694 291.840 2.3255 -3.879364      3.249318  
1 1 1 6  7  8  o 27.530  0.4826 7.5280  0.2645  8.6481  0.3908  6.5812  0.3593  29.407  0.6644 25.654  0.7002 3.753826       0.9652447 
1 1 1 6  7  9  o 206.549 1.5257 427.717 6.1999  432.508 8.0958  420.924 9.6411  207.954 1.9465 205.144 2.3498 2.810028       3.051351  
1 1 1 6  7  10 o 205.034 1.3478 420.417 5.5267  418.164 7.7626  422.733 7.8703  204.477 1.8982 205.590 1.9141 -1.113983      2.695678  
1 1 1 6  7  11 o 167.105 1.3544 279.252 4.5259  277.494 6.3478  281.070 6.4548  166.570 1.9055 167.639 1.9252 -1.069382      2.708719  
1 1 1 6  7  12 f 299.948 2.0411 904.812 11.716  883.228 19.548  916.913 14.637  297.126 3.2896 302.770 2.4171 -5.643402      4.082153  
1 1 1 6  7  13 o 237.883 1.5555 565.957 7.3999  562.713 10.381  569.307 10.551  237.190 2.1884 238.576 2.2112 -1.385132      3.111042  
1 1 1 6  7  14 o 220.948 1.4535 488.155 6.4209  483.347 8.9539  493.244 9.2126  219.829 2.0366 222.067 2.0743 -2.238358      2.906932  
1 1 1 6  7  15 o 206.058 1.6729 424.706 6.8938  426.844 9.8130  422.622 9.6868  206.570 2.3752 205.546 2.3564 1.023682       3.345764  
1 1 1 6  7  16 f 240.391 1.5865 577.936 7.6256  583.111 10.920  573.012 10.653  241.440 2.2615 239.342 2.2255 2.098755       3.172904  
1 1 1 6  7  17 f 517.307 2.8802 2678.99 29.798  2681.95 42.207  2676.04 42.076  517.592 4.0772 517.023 4.0691 0.5691528      5.760307  
1 1 1 6  7  18 o 325.432 1.8333 1059.64 11.933  1060.34 16.884  1058.93 16.866  325.540 2.5933 325.323 2.5922 0.2165833      3.666697  
1 1 1 6  7  19 f 260.230 1.4851 677.501 7.7293  679.134 10.966  675.888 10.897  260.541 2.1044 259.918 2.0962 0.6228027      2.970228  
1 1 1 6  7  20 o 191.411 1.1549 367.095 4.3008  363.865 6.9243  369.125 5.4876  190.718 1.8153 192.104 1.4283 -1.386719      2.309857  
1 1 1 6  7  21 o 138.778 1.0666 192.501 2.7933  193.107 4.8345  192.198 3.4224  138.935 1.7398 138.621 1.2344 0.3133545      2.133268  
1 1 1 6  7  22 o 76.081  0.6631 57.241  0.9709  60.244  1.6285  55.585  1.2094  77.610  1.0491 74.552  0.8111 3.058571       1.326110  
1 1 1 6  7  23 o 16.180  1.4692 2.4722  0.4610  3.5217  0.7563  1.8517  0.5815  18.758  2.0159 13.601  2.1378 5.156897       2.938340  
1 1 1 6  7  24 o 177.559 1.0820 317.364 3.7866  303.642 5.8061  327.520 4.9952  174.189 1.6666 180.930 1.3804 -6.740372      2.164048  
1 1 1 6  7  25 o 106.393 0.7640 113.258 1.5761  113.161 2.5647  113.316 1.9979  106.352 1.2058 106.435 0.9385 -0.8283234E-01 1.527991  
1 1 1 6  7  26 o 86.912  0.8043 76.713  1.2870  72.626  2.2987  78.578  1.5532  85.192  1.3491 88.632  0.8762 -3.439453      1.608677  
1 1 1 6  7  27 o 71.172  0.7744 50.648  0.9996  50.772  1.8595  50.597  1.1854  71.225  1.3054 71.119  0.8334 0.1053085      1.548720  
1 1 1 6  7  28 o 110.224 0.7950 121.998 1.7109  119.630 2.7204  123.547 2.2005  109.327 1.2442 111.120 0.9901 -1.793770      1.590080  
1 1 1 6  7  29 o 67.656  0.7244 45.926  0.9752  44.477  1.4409  47.151  1.3247  66.667  1.0807 68.646  0.9649 -1.979469      1.448737  
1 1 1 6  7  30 o 89.087  0.7728 79.147  1.3615  81.288  2.1001  77.594  1.7881  90.118  1.1652 88.056  1.0153 2.061882       1.545528  
1 1 1 6  7  31 o 17.539  1.8721 3.1470  0.6079  3.1124  1.0307  3.1654  0.7528  17.318  3.0867 17.760  2.1194 -0.4423466     3.744257  
1 1 1 6  7  32 o 109.146 0.9690 119.468 2.0026  118.825 3.4344  119.799 2.4651  108.897 1.5769 109.396 1.1267 -0.4996719     1.938048  
1 1 1 6  7  33 o 25.497  1.3048 6.5221  0.6653  6.4633  0.9469  6.5794  0.9349  25.383  1.8653 25.612  1.8251 -0.2287273     2.609663  
1 1 1 6  7  34 o 66.461  0.7806 44.218  1.0250  44.338  1.5785  44.130  1.3477  66.532  1.1863 66.390  1.0150 0.1419373      1.561232  
1 1 1 6  7  35 o 38.630  0.9394 15.223  0.7022  13.837  1.1180  16.125  0.9024  37.140  1.5051 40.121  1.1246 -2.980923      1.878841  
1 1 1 6  7  36 o 25.156  1.2743 6.4920  0.6191  5.8162  0.9856  6.9324  0.7956  24.033  2.0505 26.279  1.5137 -2.246559      2.548694  
1 1 1 6  7  37 o 58.249  0.9381 33.963  1.0391  34.338  1.7730  33.767  1.2824  58.461  1.5164 58.037  1.1048 0.4240265      1.876194  
1 1 1 6  7  38 o 42.742  0.9442 18.313  0.7986  18.637  1.2266  18.074  1.0521  43.056  1.4245 42.428  1.2398 0.6276398      1.888464  
1 1 1 6  7  39 o 56.701  0.8081 31.983  0.8890  33.596  1.4610  31.035  1.1203  57.796  1.2640 55.607  1.0073 2.188316       1.616270  
1 1 1 6  7  40 o 30.430  1.0960 9.5270  0.6451  8.6430  1.0262  10.105  0.8295  29.195  1.7576 31.665  1.3098 -2.469753      2.191952  
1 1 1 6  7  41 o 14.030  2.0630 2.2385  0.5546  1.6275  0.8838  2.6353  0.7123  12.094  3.4712 15.967  2.2305 -3.873217      4.126026  
1 1 1 6  7  42 o 19.971  1.4994 4.2026  0.5767  3.8809  0.9296  4.4038  0.7352  19.231  2.4170 20.711  1.7750 -1.480490      2.998729  
1 1 1 6  7  43 o 27.460  1.1594 7.6338  0.6217  8.2473  1.0085  7.2577  0.7896  28.271  1.7837 26.648  1.4816 1.622252       2.318758  
1 1 1 6  7  44 o 18.116  1.6130 3.4446  0.5734  4.0057  0.9255  3.0951  0.7304  19.208  2.4093 17.024  2.1454 2.184036       3.226020  
1 1 1 6  7  45 o 8.6827  2.2797 0.8055  0.5453  0.4139  0.8664  1.0624  0.7018  7.8625  3.2886 9.5030  3.1582 -1.640498      4.559477  
1 1 1 6  7  46 o 21.115  2.2735 4.9287  0.8757  6.6160  1.6890  4.3083  1.0241  22.778  3.7075 19.451  2.6325 3.326878       4.547016  
1 1 1 6  7  47 o 8.7580  2.1475 0.6833  0.6068  -0.8448 0.9271  1.8284  0.8026  5.7535  2.7653 11.762  3.2863 -6.008883      4.294957  
1 1 1 6  7  48 o 7.7303  2.3337 0.5711  0.6373  0.8332  0.9448  0.3524  0.8632  8.2928  3.4492 7.1678  3.1445 1.124932       4.667387  
1 1 1 6  8  0  o 502.307 3.9502 2524.63 39.679  2524.63 39.679  2524.63 39.679  502.307 3.9502 502.307 3.9502 0.000000       0.000000  
1 1 1 6  8  1  f 153.278 0.9609 235.517 2.9341  242.066 4.0093  227.965 4.3054  155.578 1.2885 150.977 1.4258 4.601089       1.921806  
1 1 1 6  8  2  o 298.600 2.0688 887.370 11.494  879.499 13.874  904.591 20.523  296.523 2.3395 300.677 3.4127 -4.153717      4.137614  
1 1 1 6  8  3  o 348.850 2.2513 1217.45 15.706  1210.96 22.048  1224.14 22.379  347.908 3.1686 349.793 3.1989 -1.885040      4.502535  
1 1 1 6  8  4  o 173.051 1.1571 299.254 4.0012  294.018 5.5239  305.034 5.8035  171.460 1.6108 174.642 1.6616 -3.181976      2.314215  
1 1 1 6  8  5  o 143.545 0.9732 204.808 2.7779  195.077 3.7015  217.357 4.2033  139.665 1.3251 147.424 1.4256 -7.759033      1.946337  
1 1 1 6  8  6  o 271.216 1.5238 735.655 8.2649  732.046 11.604  739.371 11.774  270.541 2.1446 271.890 2.1653 -1.349579      3.047610  
1 1 1 6  8  7  o 187.004 1.0711 349.702 4.0054  347.767 5.6151  351.706 5.7151  186.478 1.5056 187.531 1.5238 -1.052856      2.142116  
1 1 1 6  8  8  o 288.748 1.7550 830.854 9.9588  817.758 12.886  850.279 15.694  285.938 2.2532 291.557 2.6913 -5.618683      3.510023  
1 1 1 6  8  9  o 65.633  0.5605 42.791  0.7319  40.459  0.9766  45.779  1.1055  63.607  0.7677 67.659  0.8169 -4.052639      1.121024  
1 1 1 6  8  10 f 142.711 1.0882 201.332 2.9927  195.224 3.7329  212.320 5.0068  139.717 1.3359 145.704 1.7181 -5.986160      2.176372  
1 1 1 6  8  11 o 139.313 1.0530 194.458 2.8948  191.867 4.4596  196.344 3.8054  138.509 1.6099 140.118 1.3579 -1.608719      2.106090  
1 1 1 6  8  12 o 389.430 2.5081 1515.96 19.513  1488.61 26.873  1546.46 28.378  385.723 3.4835 393.138 3.6092 -7.415588      5.016113  
1 1 1 6  8  13 o 527.542 3.1662 2786.71 33.100  2792.89 43.963  2778.61 50.294  528.253 4.1612 526.830 4.7733 1.422913       6.332436  
1 1 1 6  8  14 o 204.625 1.1791 418.539 4.8225  412.421 6.6834  425.183 6.9654  203.067 1.6456 206.184 1.6891 -3.117188      2.358220  
1 1 1 6  8  15 o 257.570 2.0833 662.850 10.716  648.237 14.692  679.458 15.663  254.543 2.8859 260.596 3.0052 -6.052551      4.166527  
1 1 1 6  8  16 o 288.654 1.7592 834.900 10.095  846.603 13.607  820.571 15.056  290.914 2.3386 286.394 2.6286 4.520477       3.518367  
1 1 1 6  8  17 o 330.812 1.8625 1092.93 12.297  1065.73 16.776  1124.51 18.078  326.376 2.5701 335.248 2.6963 -8.871796      3.724971  
1 1 1 6  8  18 o 162.229 1.0517 262.497 3.3653  258.873 4.3938  267.641 5.2344  160.881 1.3655 163.577 1.6000 -2.696518      2.103459  
1 1 1 6  8  19 o 231.949 1.3348 538.209 6.1920  536.922 8.7348  539.510 8.7790  231.671 1.8852 232.228 1.8902 -0.5574951     2.669576  
1 1 1 6  8  20 o 195.372 1.1466 381.783 4.4797  384.154 6.3948  379.499 6.2774  195.967 1.6316 194.777 1.6114 1.189972       2.293200  
1 1 1 6  8  21 o 73.303  0.7868 53.685  1.0908  53.922  1.8796  53.564  1.3395  73.423  1.2800 73.183  0.9152 0.2397614      1.573527  
1 1 1 6  8  22 o 241.660 1.4376 583.082 6.7042  589.534 11.070  579.345 8.4249  242.691 2.2807 240.630 1.7506 2.060516       2.875128  
1 1 1 6  8  23 o 242.711 1.6751 582.961 7.1747  604.470 14.066  575.397 8.3414  245.630 2.8632 239.792 1.7393 5.838776       3.350119  
1 1 1 6  8  24 o 61.643  0.7573 37.341  0.8361  39.514  1.6087  36.537  0.9787  62.845  1.2799 60.440  0.8097 2.404583       1.514504  
1 1 1 6  8  25 o 172.296 1.2210 298.455 3.8446  293.964 7.0280  300.373 4.5928  171.331 2.0510 173.261 1.3254 -1.930038      2.441993  
1 1 1 6  8  26 o 82.911  0.7303 68.911  1.2040  67.414  1.7914  70.145  1.6261  82.086  1.0912 83.736  0.9710 -1.650177      1.460613  
1 1 1 6  8  27 f 52.290  0.7336 27.383  0.7614  27.157  1.1470  27.561  1.0181  52.096  1.1008 52.485  0.9699 -0.3892021     1.467145  
1 1 1 6  8  28 o 67.961  0.7195 45.946  0.9666  47.929  1.4985  44.533  1.2650  69.206  1.0826 66.715  0.9480 2.491112       1.439037  
1 1 1 6  8  29 o 98.900  0.7532 98.349  1.4575  95.574  2.2972  100.218 1.8855  97.719  1.1754 100.081 0.9420 -2.361443      1.506322  
1 1 1 6  8  30 o 51.437  0.7704 26.469  0.7852  26.579  1.1961  26.385  1.0408  51.528  1.1606 51.347  1.0135 0.1815834      1.540850  
1 1 1 6  8  31 o 59.824  0.8483 35.962  0.9639  35.400  1.6381  36.259  1.1922  59.454  1.3776 60.193  0.9903 -0.7387276     1.696656  
1 1 1 6  8  32 o 51.781  0.9728 27.096  0.9952  25.090  1.4965  28.687  1.3325  50.039  1.4953 53.523  1.2448 -3.483524      1.945659  
1 1 1 6  8  33 o 36.333  1.0236 13.240  0.7430  12.880  1.0667  13.580  1.0355  35.850  1.4877 36.815  1.4063 -0.9652100     2.047185  
1 1 1 6  8  34 o 22.212  1.4042 4.9392  0.6070  5.0249  0.9824  4.8863  0.7720  22.356  2.1971 22.067  1.7491 0.2888699      2.808318  
1 1 1 6  8  35 o 76.104  0.7676 57.935  1.1364  58.388  1.8377  57.655  1.4461  76.329  1.2038 75.879  0.9529 0.4495621      1.535297  
1 1 1 6  8  36 o 26.099  1.2490 6.9749  0.6304  6.3130  1.0034  7.4066  0.8103  25.036  2.0039 27.161  1.4917 -2.125042      2.498094  
1 1 1 6  8  37 o 24.278  1.5839 6.1810  0.7154  5.2969  1.2153  6.6496  0.8849  22.848  2.6595 25.708  1.7211 -2.859850      3.167813  
1 1 1 6  8  38 o 25.793  1.4678 6.8473  0.7119  6.3982  1.2156  7.0817  0.8783  25.080  2.4234 26.505  1.6568 -1.425005      2.935658  
1 1 1 6  8  39 o 34.503  1.0082 11.892  0.6799  12.493  1.0950  11.514  0.8673  35.181  1.5563 33.825  1.2820 1.356262       2.016313  
1 1 1 6  8  40 o 19.142  1.6548 3.8370  0.6195  3.0771  0.9043  4.5090  0.8504  17.257  2.6200 21.027  2.0222 -3.769907      3.309622  
1 1 1 6  8  41 o 19.855  1.4824 4.0748  0.5722  4.0572  0.9219  4.0859  0.7298  19.745  2.3345 19.966  1.8276 -0.2213821     2.964780  
1 1 1 6  8  42 o 13.965  2.0567 2.3704  0.5620  1.1809  0.8861  3.1710  0.7270  10.456  3.5488 17.475  2.0801 -7.018972      4.113487  
1 1 1 6  8  43 o 20.539  1.4515 4.4084  0.5796  4.4077  0.9337  4.4089  0.7394  20.432  2.2850 20.646  1.7906 -0.2145462     2.902960  
1 1 1 6  8  44 o 15.700  1.8941 2.7079  0.5706  3.0845  0.9192  2.4717  0.7278  16.349  2.9160 15.051  2.4180 1.298204       3.788104  
1 1 1 6  8  45 o 15.840  1.9724 3.0236  0.5788  2.3737  0.9153  3.4566  0.7471  13.803  3.3458 17.877  2.0896 -4.074230      3.944700  
1 1 1 6  8  46 o 7.8615  2.4916 0.1706  0.8058  -0.8032 1.5234  0.5489  0.9495  7.5759  3.6178 8.1470  3.4269 -0.5710106     4.983168  
1 1 1 6  8  47 o 7.2017  2.1560 0.3360  0.5621  -0.2085 0.8952  0.6903  0.7222  6.4668  2.9790 7.9366  3.1176 -1.469715      4.312088  
1 1 1 6  8  48 o 7.5647  2.3080 0.5122  0.6393  0.7832  0.9387  0.2777  0.8731  8.1241  3.4118 7.0054  3.1092 1.118714       4.616060  
1 1 1 6  9  0  o 306.275 2.4250 938.328 14.852  938.328 14.852  938.328 14.852  306.275 2.4250 306.275 2.4250 0.000000       0.000000  
1 1 1 6  9  1  o 215.599 1.2229 464.770 5.2715  460.285 7.3556  469.507 7.5586  214.530 1.7144 216.668 1.7443 -2.137985      2.445721  
1 1 1 6  9  2  o 220.679 1.3599 485.336 5.8950  478.106 7.6213  496.103 9.3010  218.644 1.7428 222.715 2.0881 -4.071335      2.719859  
1 1 1 6  9  3  o 391.291 2.2681 1526.13 17.043  1512.07 21.262  1551.40 28.506  388.799 2.7343 393.782 3.6195 -4.983307      4.536195  
1 1 1 6  9  4  o 284.934 1.6552 811.998 9.1246  811.883 11.526  812.192 14.934  284.914 2.0227 284.954 2.6205 -0.3991699E-01 3.310343  
1 1 1 6  9  5  o 303.409 1.8332 922.412 11.061  936.893 14.936  904.824 16.461  306.055 2.4401 300.763 2.7365 5.291809       3.666387  
1 1 1 6  9  6  o 486.026 2.7023 2363.45 26.268  2362.16 37.121  2364.75 37.176  485.892 3.8198 486.159 3.8235 -0.2662048     5.404654  
1 1 1 6  9  7  o 407.344 2.6179 1660.12 21.328  1657.01 30.081  1663.28 30.243  406.960 3.6959 407.729 3.7088 -0.7689209     5.235882  
1 1 1 6  9  8  o 147.495 0.9953 217.512 2.9352  219.714 4.2088  215.426 4.0956  148.222 1.4198 146.769 1.3953 1.453293       1.990601  
1 1 1 6  9  9  o 272.272 2.1525 741.492 11.720  736.177 16.409  747.028 16.744  271.277 3.0243 273.268 3.0638 -1.990601      4.305020  
1 1 1 6  9  10 o 180.959 1.2016 327.438 4.3480  324.761 6.0756  330.249 6.2250  180.201 1.6858 181.717 1.7128 -1.515808      2.403264  
1 1 1 6  9  11 o 426.844 2.7444 1822.97 23.426  1812.09 32.828  1834.27 33.438  425.548 3.8572 428.141 3.9050 -2.592987      5.488801  
1 1 1 6  9  12 o 721.942 4.0069 5212.49 57.755  5097.33 79.030  5344.49 84.612  713.421 5.5388 730.462 5.7917 -17.04077      8.013861  
1 1 1 6  9  13 o 486.022 2.7055 2363.92 26.297  2373.97 37.404  2354.09 36.978  487.042 3.8400 485.001 3.8122 2.040863       5.410911  
1 1 1 6  9  14 o 108.125 0.7131 116.297 1.5346  122.955 2.3092  111.030 2.0536  110.882 1.0413 105.368 0.9745 5.513733       1.426157  
1 1 1 6  9  15 o 334.102 2.1699 1116.76 14.497  1124.36 20.697  1109.44 20.313  335.216 3.0872 332.988 3.0501 2.227875       4.339775  
1 1 1 6  9  16 f 317.196 1.7876 1005.49 11.326  985.776 15.579  1027.61 16.497  313.904 2.4815 320.489 2.5737 -6.585663      3.575111  
1 1 1 6  9  17 o 187.217 1.1910 348.064 4.3635  362.556 6.9931  338.824 5.5840  190.381 1.8366 184.053 1.5169 6.327881       2.382065  
1 1 1 6  9  18 o 187.805 1.2704 351.266 4.7497  368.366 7.1311  337.631 6.3677  191.893 1.8581 183.718 1.7330 8.175323       2.540829  
1 1 1 6  9  19 o 217.343 1.2608 471.986 5.4731  482.788 7.9855  462.416 7.5160  219.684 1.8175 215.002 1.7479 4.681900       2.521595  
1 1 1 6  9  20 o 116.949 0.7748 136.637 1.8100  139.731 2.6384  133.888 2.4876  118.198 1.1161 115.701 1.0750 2.496887       1.549620  
1 1 1 6  9  21 f 115.974 0.9976 134.977 2.2906  131.341 3.4711  137.783 3.0488  114.582 1.5147 117.365 1.2989 -2.782448      1.995291  
1 1 1 6  9  22 o 213.462 1.4657 457.272 5.6988  453.109 10.494  459.013 6.7867  212.733 2.4664 214.192 1.5843 -1.458618      2.931412  
1 1 1 6  9  23 o 71.897  0.6946 51.692  0.9880  51.786  1.5130  51.623  1.3046  71.952  1.0514 71.841  0.9080 0.1111755      1.389184  
1 1 1 6  9  24 o 78.588  0.7041 61.903  1.1020  60.344  1.6236  63.234  1.5005  77.668  1.0452 79.508  0.9436 -1.840836      1.408150  
1 1 1 6  9  25 o 60.195  0.7384 35.941  0.8851  39.800  1.3286  32.863  1.1867  63.074  1.0532 57.315  1.0353 5.759342       1.476838  
1 1 1 6  9  26 o 72.638  0.6803 52.536  0.9571  53.772  1.5713  51.807  1.2068  73.310  1.0717 71.965  0.8384 1.344650       1.360687  
1 1 1 6  9  27 o 66.504  0.7048 44.114  0.9237  45.053  1.4417  43.460  1.2030  67.100  1.0743 65.909  0.9127 1.190605       1.409609  
1 1 1 6  9  28 o 98.237  0.7498 96.620  1.4318  96.373  2.3142  96.773  1.8225  98.127  1.1792 98.347  0.9266 -0.2196121     1.499650  
1 1 1 6  9  29 f 34.804  0.8561 12.099  0.5803  12.237  0.9360  12.012  0.7396  34.961  1.3387 34.646  1.0674 0.3152618      1.712106  
1 1 1 6  9  30 o 96.209  0.8955 92.602  1.6319  92.924  2.8025  92.437  2.0074  96.316  1.4548 96.102  1.0444 0.2136917      1.790906  
1 1 1 6  9  31 o 34.921  1.3634 12.431  0.7135  11.925  1.7166  12.536  0.7845  34.452  2.4913 35.390  1.1084 -0.9382133     2.726742  
1 1 1 6  9  32 o 59.240  1.0124 35.172  1.1992  34.320  1.7018  36.012  1.6900  58.526  1.4539 59.955  1.4094 -1.429150      2.024892  
1 1 1 6  9  33 o 53.264  0.8140 28.495  0.8548  27.916  1.3181  28.915  1.1229  52.789  1.2485 53.740  1.0448 -0.9506149     1.627978  
1 1 1 6  9  34 o 147.911 0.9915 219.360 2.8467  218.975 4.6172  219.596 3.6158  147.765 1.5623 148.057 1.2211 -0.2922516     1.982912  
1 1 1 6  9  35 o 78.686  0.7709 62.053  1.1782  61.930  1.9080  62.129  1.4979  78.605  1.2137 78.767  0.9508 -0.1615753     1.541765  
1 1 1 6  9  36 o 23.092  1.3484 5.1629  0.6089  6.4081  0.9977  4.4237  0.7687  25.219  1.9780 20.964  1.8332 4.254414       2.696899  
1 1 1 6  9  37 o 49.862  0.9479 25.053  0.8718  24.721  1.5681  25.201  1.0489  49.583  1.5812 50.140  1.0460 -0.5565186     1.895890  
1 1 1 6  9  38 o 39.548  1.0923 15.737  0.8242  15.837  1.3942  15.684  1.0219  39.600  1.7603 39.497  1.2937 0.1026268      2.184582  
1 1 1 6  9  39 o 29.848  1.1005 9.0884  0.6400  8.5777  1.0114  9.4295  0.8266  29.105  1.7374 30.591  1.3511 -1.486200      2.200946  
1 1 1 6  9  40 o 31.790  1.0421 10.086  0.6474  10.865  1.0482  9.6060  0.8231  32.735  1.6010 30.845  1.3343 1.890400       2.084170  
1 1 1 6  9  41 o 16.612  1.7119 2.8050  0.5561  3.2846  0.9090  2.5182  0.7029  17.667  2.5727 15.558  2.2591 2.109153       3.423820  
1 1 1 6  9  42 o 26.037  1.2141 6.9837  0.6121  6.8868  0.9940  7.0429  0.7769  25.802  1.9262 26.273  1.4786 -0.4713631     2.428253  
1 1 1 6  9  43 o 21.201  1.3983 4.6698  0.5798  4.8703  0.9290  4.5418  0.7420  21.479  2.1625 20.924  1.7732 0.5553226      2.796578  
1 1 1 6  9  44 o 31.194  1.0714 10.127  0.6513  9.8677  1.0362  10.296  0.8374  30.733  1.6858 31.654  1.3228 -0.9210110     2.142796  
1 1 1 6  9  45 o 29.419  1.1889 9.0456  0.6953  9.8805  1.0565  8.4077  0.9235  30.563  1.7284 28.276  1.6329 2.286652       2.377749  
1 1 1 6  9  46 o 8.3357  2.5867 0.5139  0.8219  -0.2643 1.5867  0.7992  0.9608  8.0724  3.7951 8.5989  3.5157 -0.5264473     5.173306  
1 1 1 6  9  47 o 8.4755  2.3668 0.8567  0.6148  0.4498  0.9289  1.1740  0.8202  7.6150  3.3010 9.3360  3.3926 -1.720957      4.733506  
1 1 1 6  9  48 o 13.307  2.1358 2.2029  0.6173  4.1350  0.9955  0.9954  0.7869  18.122  2.7465 8.4922  3.2715 9.630010       4.271532  
1 1 1 6  10 0  o 32.761  0.6100 10.744  0.3994  10.744  0.3994  10.744  0.3994  32.761  0.6100 32.761  0.6100 -0.000000      0.000000  
1 1 1 6  10 1  o 244.294 1.4915 597.876 7.2379  605.697 9.7222  588.152 10.841  246.092 1.9753 242.497 2.2352 3.595261       2.982971  
1 1 1 6  10 2  o 933.048 5.9803 8725.78 111.566 8817.31 160.042 8639.24 155.609 937.786 8.5330 928.310 8.3813 9.475586       11.96068  
1 1 1 6  10 3  o 302.867 1.7544 918.475 10.308  921.563 13.086  913.426 16.733  303.547 2.1555 302.188 2.7687 1.359528       3.508832  
1 1 1 6  10 4  o 248.173 1.6801 609.132 7.3490  601.613 8.5389  630.610 14.432  245.264 1.7407 251.082 2.8741 -5.817261      3.360121  
1 1 1 6  10 5  o 173.047 1.2104 301.116 3.9994  305.072 4.9823  293.949 6.7063  174.656 1.4263 171.437 1.9559 3.219330       2.420730  
1 1 1 6  10 6  o 98.055  1.2023 96.153  2.3578  96.153  2.3578  ?       ?       98.055  1.2023 ?       ?      ?              ?         
1 1 1 6  10 7  f 333.935 2.9586 1133.23 17.849  1157.34 21.233  1075.18 32.951  340.132 3.1213 327.738 5.0271 12.39407       5.917268  
1 1 1 6  10 8  o 285.302 2.2554 814.183 12.867  820.266 18.402  808.365 17.998  286.344 3.2132 284.261 3.1658 2.083069       4.510739  
1 1 1 6  10 9  o 417.116 2.6828 1740.89 22.381  1739.65 31.592  1742.13 31.711  416.967 3.7883 417.264 3.7999 -0.2971497     5.365668  
1 1 1 6  10 10 o 546.393 3.2809 2987.43 35.459  2982.22 46.787  2994.46 54.354  545.872 4.2855 546.914 4.9691 -1.041809      6.561847  
1 1 1 6  10 11 o 463.356 2.5801 2148.20 23.907  2135.74 33.515  2161.10 34.113  461.990 3.6272 464.721 3.6703 -2.731262      5.160203  
1 1 1 6  10 12 o 238.297 1.3565 567.967 6.4649  568.618 9.1509  567.319 9.1347  238.434 1.9190 238.161 1.9177 0.2723694      2.712967  
1 1 1 6  10 13 o 458.106 2.5529 2100.16 23.390  2097.30 33.011  2103.04 33.147  457.793 3.6054 458.418 3.6154 -0.6248779     5.105850  
1 1 1 6  10 14 o 304.883 1.9829 929.717 12.087  939.427 17.360  920.581 16.839  306.426 2.8327 303.340 2.7756 3.086334       3.965886  
1 1 1 6  10 15 o 219.986 1.4652 483.849 6.4431  477.379 8.9432  490.831 9.2907  218.459 2.0469 221.514 2.0971 -3.054947      2.930445  
1 1 1 6  10 16 o 71.176  0.6903 49.467  0.9681  57.721  1.5394  44.068  1.2452  75.971  1.0132 66.381  0.9379 9.589882       1.380624  
1 1 1 6  10 17 o 164.583 1.0646 269.935 3.4494  276.553 5.4052  265.387 4.4804  166.276 1.6254 162.891 1.3753 3.384933       2.129135  
1 1 1 6  10 18 o 344.994 2.0990 1191.95 14.345  1187.08 21.823  1195.65 19.035  344.350 3.1687 345.638 2.7535 -1.287598      4.197922  
1 1 1 6  10 19 o 77.904  0.7113 60.681  1.0886  60.791  1.7086  60.606  1.4124  77.963  1.0958 77.846  0.9072 0.1171570      1.422616  
1 1 1 6  10 20 o 16.670  1.7520 2.8517  0.5631  2.4078  0.8100  3.2669  0.7834  15.272  2.7526 18.068  2.1680 -2.796223      3.503911  
1 1 1 6  10 21 o 52.371  0.7798 27.435  0.8166  26.746  1.1525  28.130  1.1573  51.711  1.1143 53.032  1.0911 -1.321514      1.559570  
1 1 1 6  10 22 f 167.650 1.2324 282.555 3.9448  285.670 4.9113  276.892 6.6222  168.976 1.4532 166.324 1.9908 2.652481       2.464758  
1 1 1 6  10 23 o 102.363 0.7778 104.960 1.5856  103.217 2.3427  106.433 2.1540  101.576 1.1532 103.150 1.0441 -1.574074      1.555614  
1 1 1 6  10 24 o 33.373  0.8106 11.190  0.5260  10.937  0.8449  11.350  0.6722  33.062  1.2777 33.684  0.9978 -0.6214828     1.621165  
1 1 1 6  10 25 o 108.407 0.7750 117.599 1.6319  117.495 2.6436  117.663 2.0743  108.362 1.2198 108.452 0.9563 -0.9010315E-01 1.549961  
1 1 1 6  10 26 o 90.050  0.8168 81.141  1.3422  81.163  2.4698  81.132  1.5989  90.045  1.3714 90.055  0.8878 -0.9307861E-02 1.633699  
1 1 1 6  10 27 o 63.126  0.6836 39.613  0.8336  40.853  1.3796  38.900  1.0461  63.894  1.0796 62.357  0.8388 1.537739       1.367149  
1 1 1 6  10 28 o 25.019  1.0559 6.2402  0.5158  6.3961  0.8291  6.1417  0.6588  25.269  1.6406 24.769  1.3299 0.5003242      2.111876  
1 1 1 6  10 29 o 38.466  0.8580 14.882  0.6541  14.236  0.9812  15.400  0.8776  37.707  1.3011 39.225  1.1187 -1.517227      1.715917  
1 1 1 6  10 30 o 39.868  0.9820 16.340  0.7436  14.485  1.2263  17.419  0.9352  38.021  1.6127 41.715  1.1209 -3.694592      1.964007  
1 1 1 6  10 31 o 74.941  0.9086 55.964  1.3280  57.468  2.1418  55.025  1.6926  75.744  1.4139 74.138  1.1416 1.606079       1.817176  
1 1 1 6  10 32 o 25.735  1.5800 6.6610  0.8100  5.9176  1.1352  7.4319  1.1560  24.265  2.3392 27.205  2.1246 -2.940033      3.160077  
1 1 1 6  10 33 o 21.715  1.4112 4.7674  0.5892  4.6255  0.9708  4.8501  0.7413  21.443  2.2637 21.987  1.6858 -0.5434017     2.822479  
1 1 1 6  10 34 o 45.072  0.8633 20.278  0.7571  20.697  1.2272  20.021  0.9620  45.436  1.3505 44.709  1.0758 0.7268639      1.726637  
1 1 1 6  10 35 o 41.121  0.9067 17.137  0.7225  16.194  1.1599  17.734  0.9235  40.172  1.4437 42.070  1.0975 -1.898304      1.813490  
1 1 1 6  10 36 o 27.562  1.2017 7.8530  0.6365  6.7771  1.0125  8.5560  0.8185  25.932  1.9523 29.192  1.4018 -3.259972      2.403455  
1 1 1 6  10 37 o 12.838  2.4576 1.8172  0.6243  1.4033  1.1453  1.9922  0.7446  11.939  4.0346 13.737  2.8073 -1.797826      4.915144  
1 1 1 6  10 38 o 34.273  1.1666 11.527  0.7625  12.951  1.3225  10.818  0.9332  35.773  1.8485 32.774  1.4237 2.998604       2.333218  
1 1 1 6  10 39 o 51.708  0.8125 26.849  0.8151  27.080  1.3268  26.710  1.0330  51.850  1.2795 51.566  1.0017 0.2840347      1.624920  
1 1 1 6  10 40 o 26.904  1.1653 7.4118  0.6075  7.1566  0.9799  7.5712  0.7742  26.466  1.8512 27.343  1.4158 -0.8769550     2.330558  
1 1 1 6  10 41 o 6.8548  2.1099 -0.0416 0.5276  0.1039  0.8523  -0.1319 0.6717  7.4904  3.2023 6.2192  2.7480 1.271262       4.219728  
1 1 1 6  10 42 o 25.197  1.2143 6.4801  0.5946  6.7436  0.9695  6.3212  0.7528  25.526  1.8991 24.867  1.5136 0.6587601      2.428510  
1 1 1 6  10 43 o 22.284  1.3935 5.3537  0.5941  4.7255  0.9561  5.7488  0.7583  21.006  2.2757 23.563  1.6090 -2.556643      2.787066  
1 1 1 6  10 44 o 18.471  1.6309 3.7459  0.5796  3.5023  0.9352  3.8978  0.7385  17.757  2.6334 19.184  1.9247 -1.426456      3.261826  
1 1 1 6  10 45 f 21.144  1.5749 4.8953  0.6564  4.9148  1.0147  4.8812  0.8608  21.019  2.4139 21.269  2.0236 -0.2499924     3.149885  
1 1 1 6  10 46 o 7.4458  2.3685 0.1592  0.7422  -1.4692 1.6199  0.5918  0.8349  7.0419  3.4441 7.8497  3.2522 -0.8078170     4.736996  
1 1 1 6  10 47 o 5.3896  1.8429 -1.3922 0.6352  -2.8839 0.9080  0.0376  0.8890  4.0919  2.0841 6.6873  3.0399 -2.595334      3.685736  
1 1 1 6  10 48 o 6.1200  2.0111 -0.1130 0.5685  0.1165  0.9461  -0.2428 0.7113  6.7127  3.0798 5.5274  2.5872 1.185301       4.022266  
1 1 1 6  11 0  o 362.779 4.0388 1316.98 29.296  1316.98 29.296  1316.98 29.296  362.779 4.0388 362.779 4.0388 0.000000       0.000000  
1 1 1 6  11 1  f 109.702 1.1128 121.086 2.3358  122.919 2.9187  117.820 3.8955  110.865 1.3163 108.538 1.7945 2.326767       2.225543  
1 1 1 6  11 2  o 98.858  1.0194 97.999  1.9210  98.613  2.3841  96.863  3.2434  99.301  1.2005 98.414  1.6479 0.8875504      2.038761  
1 1 1 6  11 3  o 140.097 1.2703 199.910 3.2431  205.358 3.8875  187.439 5.8817  143.298 1.3564 136.896 2.1482 6.402008       2.540635  
1 1 1 6  11 4  o 396.162 3.5845 1574.40 24.734  1577.94 28.660  1564.09 48.963  397.132 3.6084 395.191 6.1948 1.941437       7.169097  
1 1 1 6  11 5  o 406.858 3.8378 1674.35 30.385  1736.78 39.131  1579.55 48.219  416.567 4.6969 397.148 6.0707 19.41821       7.675540  
1 1 1 6  11 6  o 226.389 2.5506 512.650 11.548  512.650 11.548  ?       ?       226.389 2.5506 ?       ?      ?              ?         
1 1 1 6  11 7  o 681.712 4.4485 4678.56 55.472  4714.07 66.333  4595.94 101.165 686.263 4.8329 677.160 7.4698 9.102844       8.896913  
1 1 1 6  11 8  o 203.018 1.5173 412.709 6.0251  414.491 7.7593  410.003 9.5620  203.574 1.9058 202.461 2.3614 1.113586       3.034528  
1 1 1 6  11 9  o 328.303 1.9014 1079.02 12.105  1081.58 15.354  1074.81 19.678  328.832 2.3346 327.774 3.0017 1.058319       3.802706  
1 1 1 6  11 10 o 128.463 1.0267 163.717 2.5559  159.848 3.2183  170.326 4.2059  126.426 1.2728 130.501 1.6114 -4.074776      2.053469  
1 1 1 6  11 11 o 199.016 1.4494 395.925 5.7600  427.345 8.2586  366.165 8.0377  206.701 1.9977 191.331 2.1005 15.36935       2.898766  
1 1 1 6  11 12 o 266.591 1.5113 710.892 8.0580  710.835 11.380  710.949 11.412  266.580 2.1344 266.601 2.1402 -0.2127075E-01 3.022631  
1 1 1 6  11 13 o 198.422 1.4570 395.276 5.7392  407.072 7.7290  380.777 8.5688  201.738 1.9156 195.106 2.1959 6.631485       2.914041  
1 1 1 6  11 14 o 155.253 1.0851 240.866 3.3663  236.376 4.6478  245.820 4.8823  153.734 1.5116 156.774 1.5571 -3.040085      2.170178  
1 1 1 6  11 15 o 86.767  0.9515 75.181  1.6459  73.932  2.2308  76.672  2.4382  85.978  1.2973 87.556  1.3923 -1.578094      1.903072  
1 1 1 6  11 16 o 211.419 1.3320 446.107 5.5440  452.943 8.6703  441.379 7.2107  212.780 2.0374 210.059 1.7164 2.720825       2.663998  
1 1 1 6  11 17 o 97.293  0.8455 94.177  1.5414  96.094  2.7166  93.266  1.8718  98.017  1.3858 96.570  0.9692 1.447548       1.691049  
1 1 1 6  11 18 o 178.278 1.1505 317.466 4.0451  315.168 5.2878  320.708 6.2809  177.506 1.4895 179.050 1.7540 -1.543915      2.301055  
1 1 1 6  11 19 o 136.965 1.0439 190.517 2.7961  203.753 3.6706  172.217 4.3159  142.725 1.2859 131.205 1.6447 11.51952       2.087726  
1 1 1 6  11 20 o 259.427 1.6064 673.973 8.2570  676.185 10.963  671.074 12.552  259.935 2.1088 258.919 2.4239 1.016357       3.212835  
1 1 1 6  11 21 o 180.223 1.2497 324.994 4.5040  326.758 6.4243  323.289 6.3162  180.703 1.7776 179.743 1.7570 0.9604797      2.499382  
1 1 1 6  11 22 o 132.033 0.8476 174.388 2.2382  174.973 3.1852  173.818 3.1457  132.251 1.2042 131.814 1.1932 0.4365234      1.695279  
1 1 1 6  11 23 o 99.246  0.7199 98.517  1.4288  97.083  2.0069  99.992  2.0347  98.514  1.0186 99.979  1.0175 -1.465385      1.439773  
1 1 1 6  11 24 o 113.277 0.7922 128.408 1.7435  128.248 2.8223  128.507 2.2172  113.214 1.2465 113.341 0.9781 -0.1266861     1.584403  
1 1 1 6  11 25 o 63.343  0.6686 40.290  0.8242  39.481  1.3217  40.805  1.0543  62.817  1.0520 63.868  0.8253 -1.050850      1.337120  
1 1 1 6  11 26 o 45.691  0.7358 21.338  0.6533  18.712  1.0163  23.187  0.8529  43.240  1.1751 48.142  0.8858 -4.901749      1.471574  
1 1 1 6  11 27 o 106.915 0.7835 114.609 1.6295  113.469 2.6230  115.325 2.0795  106.471 1.2318 107.358 0.9685 -0.8866348     1.566902  
1 1 1 6  11 28 o 67.905  0.6925 46.229  0.9154  45.748  1.4708  46.533  1.1696  67.612  1.0877 68.199  0.8575 -0.5873871     1.385041  
1 1 1 6  11 29 o 57.214  0.8392 32.800  0.9132  32.677  1.5522  32.865  1.1294  57.122  1.3587 57.306  0.9854 -0.1847076     1.678420  
1 1 1 6  11 30 o 68.410  0.8854 46.637  1.1904  48.013  1.8776  45.711  1.5394  69.243  1.3558 67.577  1.1390 1.666687       1.770743  
1 1 1 6  11 31 o 52.574  1.0326 27.694  1.0857  27.901  1.5443  27.491  1.5267  52.769  1.4633 52.380  1.4574 0.3891106      2.065215  
1 1 1 6  11 32 o 82.727  0.7963 68.468  1.3056  68.986  1.9877  68.075  1.7314  82.995  1.1975 82.459  1.0498 0.5353622      1.592522  
1 1 1 6  11 33 o 97.592  0.7968 95.144  1.5070  96.319  2.4637  94.442  1.9048  98.055  1.2563 97.129  0.9806 0.9262009      1.593667  
1 1 1 6  11 34 o 34.819  1.0028 12.004  0.6766  12.782  1.1188  11.556  0.8495  35.685  1.5676 33.953  1.2510 1.731251       2.005598  
1 1 1 6  11 35 o 46.603  0.8515 21.662  0.7729  22.272  1.2514  21.285  0.9827  47.118  1.3279 46.088  1.0661 1.030102       1.702919  
1 1 1 6  11 36 o 56.211  0.8022 31.848  0.8753  30.979  1.4102  32.392  1.1164  55.566  1.2690 56.857  0.9818 -1.291245      1.604405  
1 1 1 6  11 37 o 43.855  1.0188 19.977  0.8129  17.797  1.4557  20.965  0.9799  42.000  1.7330 45.710  1.0719 -3.709827      2.037677  
1 1 1 6  11 38 o 30.678  1.2470 9.5353  0.7240  9.4921  1.2416  9.5576  0.8912  30.565  2.0311 30.790  1.4472 -0.2251968     2.493940  
1 1 1 6  11 39 o 18.082  1.6295 3.4899  0.5603  2.8041  0.8868  3.9456  0.7229  16.460  2.6938 19.704  1.8344 -3.244251      3.259088  
1 1 1 6  11 40 o 10.449  2.3422 1.1592  0.5374  1.3099  0.8673  1.0653  0.6847  10.957  3.5063 9.9413  3.1064 1.015930       4.684448  
1 1 1 6  11 41 o 15.944  1.7373 2.6483  0.5425  2.8189  0.8692  2.5394  0.6944  16.288  2.6682 15.600  2.2257 0.6883535      3.474682  
1 1 1 6  11 42 o 8.6750  2.3075 0.6572  0.5290  0.9210  0.8766  0.5062  0.6634  9.5513  3.5037 7.7987  3.0039 1.752598       4.615094  
1 1 1 6  11 43 o 28.512  1.1386 8.3009  0.6333  9.1343  1.0337  7.8003  0.8012  29.539  1.7498 27.486  1.4575 2.053017       2.277252  
1 1 1 6  11 44 o 16.560  1.9025 3.1958  0.5792  2.8387  0.9497  3.4072  0.7309  15.319  3.2037 17.802  2.0528 -2.483002      3.804987  
1 1 1 6  11 45 o 21.086  2.4503 5.2891  0.7814  5.9359  1.7751  5.1336  0.8703  20.388  4.4751 21.785  1.9975 -1.396955      4.900651  
1 1 1 6  11 46 o 8.1645  2.4680 0.3053  0.7307  1.3917  1.1618  -0.4059 0.9400  9.9966  3.9456 6.3323  2.9658 3.664251       4.935962  
1 1 1 6  11 47 o 5.8116  1.9405 -0.4256 0.5908  -0.6939 0.9147  -0.2336 0.7738  5.7377  2.7550 5.8855  2.7334 -0.1478601     3.880952  
1 1 1 6  12 0  o 247.361 2.7748 612.201 13.724  612.201 13.724  612.201 13.724  247.361 2.7748 247.361 2.7748 -0.000000      0.000000  
1 1 1 6  12 1  o 354.727 2.5433 1262.14 17.810  1238.65 27.350  1279.43 23.468  351.839 3.8868 357.615 3.2811 -5.775299      5.086531  
1 1 1 6  12 2  o 564.584 3.6213 3188.11 40.849  3132.77 56.324  3249.52 59.333  559.430 5.0340 569.739 5.2071 -10.30884      7.242588  
1 1 1 6  12 3  o 222.436 1.6370 494.265 7.1124  492.019 9.1155  497.760 11.371  221.796 2.0549 223.076 2.5488 -1.280090      3.273998  
1 1 1 6  12 4  o 267.259 1.7738 717.950 8.6608  723.117 10.345  705.846 15.835  268.888 1.9237 265.629 2.9807 3.258545       3.547556  
1 1 1 6  12 5  o 481.998 2.7705 2325.27 25.866  2326.95 32.739  2322.49 42.196  482.268 3.3943 481.728 4.3797 0.5394897      5.540991  
1 1 1 6  12 6  o 195.123 1.2148 381.518 4.7162  388.538 6.3868  373.101 6.9939  197.102 1.6202 193.144 1.8105 3.958054       2.429620  
1 1 1 6  12 7  o 79.342  0.8122 62.248  1.2180  60.847  1.4875  65.099  2.1220  78.003  0.9535 80.680  1.3150 -2.677750      1.624327  
1 1 1 6  12 8  o 184.140 1.1049 339.787 3.9532  341.976 5.0353  336.270 6.3826  184.917 1.3615 183.363 1.7404 1.554596       2.209711  
1 1 1 6  12 9  o 258.081 1.5169 664.900 7.5429  661.328 9.4602  671.136 12.498  257.140 1.8395 259.023 2.4124 -1.883026      3.033761  
1 1 1 6  12 10 o 326.203 1.8955 1063.91 11.954  1062.16 15.080  1066.87 19.612  325.859 2.3138 326.547 3.0029 -0.6876831     3.790917  
1 1 1 6  12 11 o 140.467 0.8915 196.522 2.4052  194.478 3.0003  200.198 4.0236  139.451 1.0758 141.483 1.4219 -2.032318      1.783010  
1 1 1 6  12 12 o 492.676 2.9624 2432.07 28.959  2447.07 38.660  2412.90 43.711  494.443 3.9094 490.909 4.4521 3.533875       5.924891  
1 1 1 6  12 13 o 364.460 2.3638 1329.32 17.230  1331.99 24.450  1326.68 24.284  364.823 3.3509 364.096 3.3348 0.7269897      4.727512  
1 1 1 6  12 14 o 46.074  1.0679 0.0000  0.0000  ?       ?       21.230  0.9840  ?       ?      46.074  1.0679 ?              ?         
1 1 1 6  12 15 o 188.199 1.1928 355.143 4.4739  366.203 6.1345  342.578 6.5388  191.339 1.6030 185.059 1.7667 6.279968       2.385565  
1 1 1 6  12 16 f 17.642  1.6016 3.1143  0.5650  3.0903  0.8043  3.1377  0.7940  17.574  2.2882 17.709  2.2417 -0.1344948     3.203269  
1 1 1 6  12 17 o 150.649 1.0009 227.205 2.9869  228.471 3.9652  225.545 4.5414  151.137 1.3118 150.161 1.5122 0.9757538      2.001873  
1 1 1 6  12 18 o 47.530  0.6574 22.579  0.6247  23.520  0.8957  21.687  0.8716  48.494  0.9235 46.567  0.9359 1.927757       1.314797  
1 1 1 6  12 19 o 85.219  0.6614 72.611  1.1271  71.442  1.5758  73.836  1.6127  84.517  0.9323 85.922  0.9385 -1.404655      1.322809  
1 1 1 6  12 20 o 90.863  0.7486 82.635  1.3429  82.228  2.0691  82.932  1.7653  90.667  1.1410 91.058  0.9693 -0.3908615     1.497169  
1 1 1 6  12 21 o 238.205 1.5956 568.150 7.6013  569.715 10.786  566.607 10.714  238.530 2.2610 237.880 2.2519 0.6503601      3.191118  
1 1 1 6  12 22 o 71.622  0.7144 51.004  1.0010  52.778  1.6034  49.872  1.2814  72.634  1.1038 70.611  0.9074 2.023590       1.428855  
1 1 1 6  12 23 o 97.878  0.7223 95.719  1.4124  98.133  2.0568  93.566  1.9429  99.043  1.0383 96.712  1.0045 2.330856       1.444688  
1 1 1 6  12 24 o 67.665  0.6594 45.783  0.8920  46.418  1.2851  45.192  1.2390  68.117  0.9433 67.213  0.9217 0.9044724      1.318840  
1 1 1 6  12 25 o 69.244  0.6738 47.945  0.9063  48.082  1.4690  47.861  1.1517  69.320  1.0596 69.168  0.8325 0.1517868      1.347502  
1 1 1 6  12 26 o 7.6307  2.1065 0.2771  0.4596  0.6188  0.7480  0.0699  0.5824  8.8089  3.2361 6.4525  2.6975 2.356319       4.212909  
1 1 1 6  12 27 o 129.551 0.8753 168.643 2.2159  164.910 3.5122  171.112 2.8561  128.341 1.3683 130.760 1.0921 -2.419128      1.750688  
1 1 1 6  12 28 o 72.070  0.7337 52.134  1.0537  47.292  1.4965  56.895  1.4839  68.739  1.0886 75.402  0.9840 -6.662437      1.467366  
1 1 1 6  12 29 o 76.279  0.8473 57.238  1.2146  61.177  2.1512  55.394  1.4716  78.158  1.3762 74.399  0.9890 3.759377       1.694649  
1 1 1 6  12 30 o 28.195  1.1770 7.9612  0.6633  8.3609  0.9524  7.5846  0.9243  28.882  1.6488 27.508  1.6801 1.374647       2.354012  
1 1 1 6  12 31 o 135.029 1.1464 183.065 3.0414  181.154 4.7563  184.387 3.9559  134.401 1.7694 135.658 1.4581 -1.256409      2.292788  
1 1 1 6  12 32 o 66.460  0.7539 44.500  0.9745  43.030  1.5595  45.443  1.2482  65.543  1.1897 67.377  0.9263 -1.834770      1.507778  
1 1 1 6  12 33 o 21.852  1.4456 5.0315  0.5983  3.9312  0.9488  5.7579  0.7709  19.751  2.4020 23.954  1.6092 -4.203121      2.891229  
1 1 1 6  12 34 o 166.555 1.0865 278.124 3.5005  279.809 5.7387  277.126 4.4176  166.876 1.7195 166.234 1.3287 0.6426086      2.173020  
1 1 1 6  12 35 o 15.024  2.0370 2.2236  0.5897  2.9652  0.9615  1.7764  0.7467  17.084  2.8140 12.964  2.9459 4.120102       4.073939  
1 1 1 6  12 36 o 45.236  0.8571 20.453  0.7535  20.875  1.2253  20.197  0.9555  45.591  1.3437 44.881  1.0645 0.7106438      1.714287  
1 1 1 6  12 37 o 37.480  1.1115 13.761  0.7828  15.331  1.3979  13.044  0.9448  38.946  1.7947 36.014  1.3118 2.931999       2.222943  
1 1 1 6  12 38 o 8.5935  2.4386 0.3554  0.6103  0.7263  1.0592  0.1710  0.7467  9.8090  3.7920 7.3780  3.0673 2.430934       4.877270  
1 1 1 6  12 39 o 10.691  2.3026 1.2491  0.5371  0.9713  0.8910  1.4076  0.6732  10.005  3.5458 11.377  2.9387 -1.371663      4.605277  
1 1 1 6  12 40 o 25.808  1.1932 6.8191  0.5973  6.7809  0.9683  6.8426  0.7589  25.679  1.8855 25.938  1.4629 -0.2591743     2.386463  
1 1 1 6  12 41 o 7.9066  2.2425 0.3186  0.5358  0.7917  0.8701  0.0297  0.6799  9.2237  3.4713 6.5896  2.8399 2.634091       4.484926  
1 1 1 6  12 42 o 18.075  1.6318 3.2835  0.5734  4.4835  0.9500  2.5959  0.7191  20.526  2.3142 15.624  2.3013 4.902146       3.263632  
1 1 1 6  12 43 o 27.792  1.2116 8.3647  0.6402  6.9481  1.0231  9.2763  0.8207  25.566  2.0008 30.019  1.3670 -4.452732      2.423180  
1 1 1 6  12 44 o 37.280  0.9899 14.117  0.7159  15.689  1.1881  13.221  0.8970  38.738  1.5335 35.822  1.2520 2.915474       1.979733  
1 1 1 6  12 45 o 11.368  2.9370 1.4210  0.7409  3.2864  1.6294  0.9348  0.8319  13.892  4.8074 8.8438  3.3754 5.048293       5.874049  
1 1 1 6  12 46 o 8.8802  2.5654 0.9372  0.7130  0.7094  0.9325  1.2578  1.1064  8.2055  3.4206 9.5549  3.8241 -1.349350      5.130767  
1 1 1 6  12 47 o 6.8852  2.1549 0.2602  0.5669  0.5212  0.9328  0.1073  0.7139  7.5257  3.2853 6.2447  2.7894 1.281032       4.309715  
1 1 1 6  13 0  o 43.158  0.7386 18.643  0.6371  18.643  0.6371  18.643  0.6371  43.158  0.7386 43.158  0.7386 -0.000000      0.000000  
1 1 1 6  13 1  o 34.180  0.5879 11.721  0.3997  12.092  0.5425  11.282  0.5910  34.772  0.7801 33.588  0.8798 1.184238       1.175830  
1 1 1 6  13 2  o 165.648 0.9746 274.371 3.2284  272.211 4.5154  276.630 4.6175  164.982 1.3685 166.315 1.3882 -1.333374      1.949285  
1 1 1 6  13 3  o 223.528 1.2786 499.417 5.7124  491.966 7.9100  507.539 8.2583  221.787 1.7832 225.269 1.8330 -3.482025      2.557297  
1 1 1 6  13 4  o 119.752 0.8144 143.440 1.9288  143.591 2.5460  143.236 2.9551  119.826 1.0624 119.677 1.2346 0.1490326      1.628753  
1 1 1 6  13 5  o 326.773 1.8904 1070.54 12.020  1078.50 15.351  1057.91 19.326  328.361 2.3376 325.185 2.9715 3.175903       3.780735  
1 1 1 6  13 6  o 278.192 1.6248 774.080 8.7458  773.968 11.049  774.269 14.312  278.175 1.9859 278.210 2.5722 -0.3497314E-01 3.249634  
1 1 1 6  13 7  o 310.813 1.8008 968.853 10.904  977.470 13.957  955.356 17.468  312.603 2.2325 309.022 2.8263 3.581238       3.601641  
1 1 1 6  13 8  o 243.279 1.4279 593.386 6.7591  598.142 8.6320  585.849 10.867  244.548 1.7649 242.009 2.2452 2.539063       2.855813  
1 1 1 6  13 9  o 378.246 2.4500 1430.15 18.511  1460.85 26.975  1402.83 25.447  382.073 3.5301 374.418 3.3982 7.654968       4.899968  
1 1 1 6  13 10 o 521.455 3.1301 2726.34 32.437  2758.97 43.635  2686.04 48.495  524.984 4.1559 517.926 4.6817 7.057678       6.260153  
1 1 1 6  13 11 o 269.909 1.6568 729.119 8.8623  731.409 11.777  726.129 13.457  270.404 2.1776 269.413 2.4975 0.9907837      3.313520  
1 1 1 6  13 12 o 179.534 1.3137 322.878 4.4356  323.798 5.4226  321.018 7.7111  179.929 1.5069 179.139 2.1523 0.7895660      2.627327  
1 1 1 6  13 13 o 84.217  1.0488 70.933  1.7665  70.933  1.7665  ?       ?       84.217  1.0488 ?       ?      ?              ?         
1 1 1 6  13 14 o 93.220  0.9196 83.921  1.5927  79.246  1.9008  94.939  2.9181  89.015  1.0677 97.425  1.4976 -8.410416      1.839236  
1 1 1 6  13 15 o 225.155 1.3511 505.503 5.8467  501.255 7.3033  513.083 9.7564  223.854 1.6313 226.456 2.1541 -2.601196      2.702110  
1 1 1 6  13 16 o 50.812  0.6651 26.140  0.6588  27.392  0.8538  24.297  1.0357  52.336  0.8157 49.288  1.0506 3.047104       1.330102  
1 1 1 6  13 17 o 85.682  0.6540 73.413  1.1206  74.023  1.5990  72.824  1.5709  86.031  0.9293 85.332  0.9205 0.6990738      1.308012  
1 1 1 6  13 18 o 199.237 1.1697 397.077 4.6603  400.042 6.6603  394.233 6.5232  199.965 1.6654 198.508 1.6431 1.456146       2.339466  
1 1 1 6  13 19 o 196.246 1.1547 385.310 4.5320  387.036 6.4479  383.625 6.3712  196.680 1.6392 195.812 1.6269 0.8678436      2.309473  
1 1 1 6  13 20 f 34.187  1.0859 11.085  0.7198  9.3317  0.8937  14.324  1.2145  30.540  1.4632 37.834  1.6050 -7.294788      2.171847  
1 1 1 6  13 21 o 142.802 1.0473 204.061 2.9911  203.990 4.2296  204.132 4.2305  142.777 1.4812 142.827 1.4810 -0.4966736E-01 2.094555  
1 1 1 6  13 22 o 95.359  0.7111 90.823  1.3545  93.717  1.9750  88.252  1.8612  96.790  1.0202 93.927  0.9908 2.863724       1.422131  
1 1 1 6  13 23 o 34.950  0.7902 12.230  0.5519  11.749  0.7835  12.703  0.7777  34.268  1.1431 35.633  1.0912 -1.365280      1.580362  
1 1 1 6  13 24 o 66.120  0.6610 43.702  0.8736  44.721  1.2624  42.766  1.2101  66.858  0.9441 65.381  0.9254 1.477173       1.321978  
1 1 1 6  13 25 o 57.579  0.7213 33.190  0.8269  33.352  1.1193  32.996  1.2269  57.735  0.9693 57.423  1.0683 0.3118057      1.442545  
1 1 1 6  13 26 o 50.220  0.7146 25.509  0.7021  23.830  1.0944  26.684  0.9153  48.797  1.1214 51.643  0.8861 -2.846741      1.429245  
1 1 1 6  13 27 o 102.489 0.7728 104.907 1.5332  105.983 2.5119  104.268 1.9355  102.897 1.2206 102.081 0.9480 0.8158035      1.545504  
1 1 1 6  13 28 o 86.223  0.8604 73.348  1.3884  77.481  2.4723  71.445  1.6779  87.954  1.4054 84.492  0.9929 3.462265       1.720800  
1 1 1 6  13 29 o 36.941  1.0494 13.707  0.7633  13.452  1.1828  13.889  0.9992  36.640  1.6141 37.242  1.3415 -0.6016541     2.098765  
1 1 1 6  13 30 o 49.497  0.9227 24.428  0.8531  24.850  1.5111  24.230  1.0336  49.796  1.5172 49.198  1.0505 0.5977516      1.845395  
1 1 1 6  13 31 o 118.200 1.0193 139.697 2.2739  141.017 3.9398  139.038 2.7845  118.574 1.6613 117.826 1.1816 0.7484360      2.038685  
1 1 1 6  13 32 o 37.235  0.9365 13.851  0.6735  14.050  1.1106  13.735  0.8471  37.436  1.4834 37.033  1.1437 0.4030991      1.873088  
1 1 1 6  13 33 o 94.595  0.7957 89.245  1.4529  91.212  2.4038  88.113  1.8237  95.389  1.2600 93.801  0.9721 1.588318       1.591405  
1 1 1 6  13 34 o 16.570  1.9801 3.0492  0.5950  2.1322  0.9591  3.6231  0.7587  14.175  3.4179 18.966  2.0002 -4.791442      3.960159  
1 1 1 6  13 35 o 33.616  1.0096 10.983  0.6624  13.014  1.0909  9.7964  0.8336  35.990  1.5156 31.242  1.3341 4.747879       2.019134  
1 1 1 6  13 36 f 60.782  0.7801 37.165  0.9203  36.686  1.4885  37.462  1.1710  60.437  1.2315 61.126  0.9579 -0.6882935     1.560135  
1 1 1 6  13 37 o 18.906  2.0620 4.0170  0.6685  3.1102  1.1984  4.4265  0.8054  16.917  3.6459 20.894  1.9274 -3.976158      4.124018  
1 1 1 6  13 38 o 20.220  1.5177 4.0659  0.6055  4.9488  0.9533  3.4689  0.7840  22.008  2.1659 18.432  2.1266 3.575094       3.035406  
1 1 1 6  13 39 o 33.521  0.9856 11.114  0.6425  12.541  1.0632  10.293  0.8063  35.136  1.5130 31.907  1.2635 3.229359       1.971239  
1 1 1 6  13 40 o 10.201  2.3302 1.0245  0.5418  1.6178  0.8813  0.6641  0.6870  11.949  3.4785 8.4541  3.1017 3.494475       4.660485  
1 1 1 6  13 41 o 17.090  1.7747 3.2350  0.5585  2.7620  0.9045  3.5265  0.7100  15.737  2.9822 18.443  1.9249 -2.705909      3.549481  
1 1 1 6  13 42 o 16.885  1.7926 3.1810  0.5657  2.9712  0.9141  3.3112  0.7201  16.091  2.9507 17.679  2.0366 -1.588903      3.585258  
1 1 1 6  13 43 o 25.572  1.2738 6.9878  0.6269  6.4517  1.0104  7.3235  0.7995  24.568  2.0563 26.577  1.5041 -2.008631      2.547682  
1 1 1 6  13 44 o 14.717  2.1548 2.7262  0.6201  1.7910  0.9312  3.4711  0.8311  11.724  3.6146 17.709  2.3466 -5.984620      4.309524  
1 1 1 6  13 45 o 8.1482  2.6257 0.2022  0.9690  -0.5872 1.5192  0.7436  1.2581  7.5464  3.6058 8.7500  3.8176 -1.203582      5.251303  
1 1 1 6  13 46 o 6.9501  2.1840 0.1801  0.6052  0.5239  0.9301  -0.0723 0.7970  7.6549  3.3105 6.2453  2.8495 1.409602       4.367957  
1 1 1 6  13 47 o 10.559  2.4541 1.6768  0.5804  1.9864  0.9813  1.5103  0.7197  10.929  3.7345 10.190  3.1850 0.7388153      4.908261  
1 1 1 6  14 0  o 375.140 2.9702 1407.88 22.282  1407.88 22.282  1407.88 22.282  375.140 2.9702 375.140 2.9702 0.000000       0.000000  
1 1 1 6  14 1  f 125.195 0.7800 156.597 1.9510  153.523 2.6902  160.007 2.8337  123.901 1.0856 126.490 1.1201 -2.589096      1.559918  
1 1 1 6  14 2  o 165.008 0.9767 272.293 3.2232  271.257 4.5332  273.354 4.5839  164.691 1.3763 165.326 1.3863 -0.6352081     1.953467  
1 1 1 6  14 3  o 364.855 2.0449 1331.22 14.914  1314.80 20.718  1348.88 21.486  362.523 2.8575 367.188 2.9258 -4.665009      4.089729  
1 1 1 6  14 4  o 60.216  0.5588 36.260  0.6730  36.543  0.9541  35.979  0.9495  60.450  0.7892 59.981  0.7915 0.4688187      1.117683  
1 1 1 6  14 5  o 273.939 1.6013 751.432 8.5104  753.930 10.805  747.351 13.812  274.548 1.9678 273.329 2.5267 1.219452       3.202556  
1 1 1 6  14 6  o 290.050 1.8982 841.620 11.011  838.935 15.518  844.342 15.627  289.585 2.6794 290.516 2.6895 -0.9312439     3.796424  
1 1 1 6  14 7  o 172.668 1.1077 297.474 3.7682  294.144 4.9091  302.251 5.8795  171.496 1.4312 173.839 1.6911 -2.343353      2.215435  
1 1 1 6  14 8  o 133.897 0.9015 178.902 2.3812  176.921 3.1124  181.698 3.6979  133.006 1.1700 134.788 1.3717 -1.781525      1.802938  
1 1 1 6  14 9  o 249.153 1.6832 623.983 7.6278  628.232 9.0817  613.807 14.054  250.619 1.8119 247.687 2.8371 2.931915       3.366331  
1 1 1 6  14 10 f 204.892 1.4259 419.402 5.2228  418.760 6.1350  421.093 9.9549  204.620 1.4991 205.163 2.4261 -0.5430603     2.851882  
1 1 1 6  14 11 o 190.124 1.3801 362.046 4.9354  362.958 6.0337  360.204 8.5793  190.495 1.5837 189.752 2.2607 0.7438049      2.760197  
1 1 1 6  14 12 o 277.319 1.9438 768.566 10.111  766.607 12.312  772.625 17.717  276.811 2.2239 277.826 3.1886 -1.015076      3.887508  
1 1 1 6  14 13 o 123.088 0.9206 151.522 2.2662  152.543 3.2279  150.529 3.1824  123.497 1.3069 122.679 1.2970 0.8179398      1.841250  
1 1 1 6  14 14 o 173.629 1.0658 302.966 3.6199  308.610 4.6803  294.564 5.7107  175.656 1.3322 171.602 1.6639 4.053589       2.131548  
1 1 1 6  14 15 o 140.786 0.9090 198.215 2.4782  198.118 3.1342  198.376 4.0481  140.744 1.1134 140.828 1.4372 -0.8476257E-01 1.818074  
1 1 1 6  14 16 o 128.618 0.8570 164.709 2.1171  162.801 2.6402  168.145 3.5432  127.584 1.0347 129.653 1.3664 -2.069672      1.713956  
1 1 1 6  14 17 o 165.897 1.0799 275.453 3.5471  276.233 4.6985  274.421 5.4089  166.175 1.4137 165.620 1.6329 0.5551758      2.159882  
1 1 1 6  14 18 o 54.104  0.6967 29.476  0.7453  30.782  0.9957  27.811  1.1240  55.477  0.8974 52.731  1.0658 2.746185       1.393320  
1 1 1 6  14 19 o 114.328 0.9145 129.010 1.8680  126.924 2.1859  134.661 3.5973  112.647 0.9702 116.009 1.5504 -3.361946      1.828977  
1 1 1 6  14 20 o 145.668 1.1859 213.526 3.4307  224.363 4.6606  200.710 5.0685  149.733 1.5563 141.604 1.7897 8.128937       2.371717  
1 1 1 6  14 21 o 52.472  0.8659 28.306  0.8396  29.664  1.0232  25.507  1.4689  54.457  0.9395 50.487  1.4547 3.969925       1.731700  
1 1 1 6  14 22 o 193.108 1.1476 373.197 4.4311  376.912 6.3542  369.679 6.1825  194.042 1.6373 192.174 1.6086 1.867218       2.295280  
1 1 1 6  14 23 o 63.524  0.7221 39.644  0.8951  37.268  1.1323  43.605  1.4616  61.034  0.9276 66.014  1.1070 -4.979546      1.444239  
1 1 1 6  14 24 o 63.317  0.7142 40.262  0.9010  42.635  1.2468  37.669  1.3036  65.279  0.9550 61.355  1.0623 3.923763       1.428457  
1 1 1 6  14 25 o 140.221 0.9022 196.820 2.5302  196.724 3.5889  196.915 3.5675  140.186 1.2801 140.255 1.2718 -0.6877136E-01 1.804442  
1 1 1 6  14 26 o 37.183  0.8132 13.842  0.6041  13.741  0.8725  13.935  0.8373  37.052  1.1774 37.314  1.1220 -0.2620583     1.626418  
1 1 1 6  14 27 o 53.193  0.7613 28.117  0.8014  29.675  1.2398  26.998  1.0503  54.447  1.1386 51.939  1.0110 2.508003       1.522679  
1 1 1 6  14 28 f 55.600  0.9572 30.952  1.0643  31.360  1.5168  30.555  1.4939  55.961  1.3552 55.238  1.3522 0.7227325      1.914448  
1 1 1 6  14 29 o 9.2941  2.4003 0.6919  0.5858  0.8761  0.8397  0.5173  0.8176  9.8726  3.4478 8.7156  3.3404 1.157053       4.800582  
1 1 1 6  14 30 o 151.212 1.1934 227.008 3.3591  235.400 6.0159  223.206 4.0491  153.152 1.9640 149.273 1.3563 3.879044       2.386807  
1 1 1 6  14 31 o 22.179  1.4781 5.0053  0.6424  4.5997  0.9906  5.2996  0.8439  21.381  2.3166 22.976  1.8365 -1.595306      2.956197  
1 1 1 6  14 32 o 20.040  1.5218 4.1187  0.5872  3.7362  0.9452  4.3590  0.7493  19.249  2.4553 20.831  1.7986 -1.582661      3.043564  
1 1 1 6  14 33 o 8.7286  2.3081 0.3748  0.5533  1.1205  0.9189  -0.0494 0.6931  10.780  3.6138 6.6775  2.8723 4.102124       4.616279  
1 1 1 6  14 34 o 47.192  0.8424 22.147  0.7682  23.050  1.2730  21.631  0.9633  47.925  1.3282 46.458  1.0368 1.466854       1.684892  
1 1 1 6  14 35 o 48.909  0.8269 23.396  0.7785  26.177  1.3210  21.916  0.9637  51.062  1.2935 46.756  1.0306 4.305786       1.653856  
1 1 1 6  14 36 o 33.603  1.0144 11.237  0.6579  11.864  1.0962  10.885  0.8225  34.299  1.5981 32.907  1.2498 1.391987       2.028722  
1 1 1 6  14 37 o 32.606  1.2211 10.913  0.7395  10.356  1.2983  11.180  0.8997  31.903  2.0347 33.308  1.3505 -1.405569      2.442117  
1 1 1 6  14 38 o 15.774  1.9368 2.6599  0.5818  2.4722  0.9079  2.7906  0.7578  15.080  3.1163 16.469  2.3007 -1.388453      3.873617  
1 1 1 6  14 39 o 38.571  0.9169 14.862  0.6852  15.919  1.1341  14.254  0.8599  39.581  1.4327 37.561  1.1447 2.019264       1.833831  
1 1 1 6  14 40 o 11.336  2.2355 1.5011  0.5411  1.0102  0.8690  1.8119  0.6915  9.8776  3.5016 12.795  2.7800 -2.917066      4.470985  
1 1 1 6  14 41 o 20.576  1.4705 4.5235  0.5775  4.1233  0.9446  4.7624  0.7298  19.676  2.4004 21.476  1.6992 -1.799715      2.940925  
1 1 1 6  14 42 o 20.511  1.4811 4.5097  0.5892  4.4374  0.9491  4.5551  0.7516  20.207  2.3485 20.816  1.8053 -0.6089916     2.962200  
1 1 1 6  14 43 o 12.596  2.2699 1.9357  0.5627  2.0751  0.9090  1.8492  0.7164  12.769  3.4694 12.424  2.9278 0.3451281      4.539711  
1 1 1 6  14 44 o 10.324  2.6229 1.3482  0.6641  1.6540  1.1375  1.1900  0.8180  10.935  3.9932 9.7137  3.4018 1.220895       5.245770  
1 1 1 6  14 45 o 9.0528  2.6834 0.9537  0.8175  0.9738  1.1976  0.9361  1.1186  9.1225  3.8435 8.9832  3.7457 0.1392193      5.366815  
1 1 1 6  14 46 o 11.062  2.3588 1.8000  0.5824  1.4302  0.9514  2.0217  0.7366  9.7558  3.6380 12.367  3.0036 -2.611517      4.717663  
1 1 1 6  15 0  o 382.653 3.0302 1464.89 23.187  1464.89 23.187  1464.89 23.187  382.653 3.0302 382.653 3.0302 -0.000000      0.000000  
1 1 1 6  15 1  o 278.211 1.5763 774.172 8.7704  769.924 12.307  778.555 12.501  277.436 2.2181 278.986 2.2405 -1.549957      3.152697  
1 1 1 6  15 2  o 439.480 2.4542 1932.59 21.570  1920.89 30.247  1944.69 30.767  438.129 3.4519 440.831 3.4897 -2.702301      4.908494  
1 1 1 6  15 3  o 161.576 1.0532 260.413 3.3460  264.812 5.2565  257.415 4.3384  162.718 1.6152 160.433 1.3521 2.285034       2.106425  
1 1 1 6  15 4  o 218.028 1.3613 476.097 5.8902  470.255 8.8702  480.705 7.8779  216.827 2.0455 219.229 1.7967 -2.402252      2.722527  
1 1 1 6  15 5  o 266.227 1.6396 708.802 8.6309  710.311 13.249  707.690 11.376  266.466 2.4861 265.987 2.1384 0.4789429      3.279226  
1 1 1 6  15 6  o 44.624  0.8775 19.914  0.7832  19.914  0.7832  ?       ?       44.624  0.8775 ?       ?      ?              ?         
1 1 1 6  15 7  o 166.804 1.2404 278.020 3.8638  277.534 4.6870  279.051 6.8262  166.583 1.4068 167.025 2.0435 -0.4424744     2.480887  
1 1 1 6  15 8  f 303.722 2.0441 922.200 11.153  921.157 13.143  924.884 21.082  303.455 2.1656 303.989 3.4675 -0.5337524     4.088227  
1 1 1 6  15 9  o 185.062 1.1385 339.820 4.0102  333.850 4.9395  351.363 6.8685  182.702 1.3518 187.422 1.8324 -4.719391      2.277047  
1 1 1 6  15 10 o 265.616 1.5651 705.039 8.0264  702.780 10.101  708.909 13.220  265.056 1.9055 266.178 2.4834 -1.122101      3.130147  
1 1 1 6  15 11 f 270.029 1.5834 731.254 8.3225  737.098 10.636  722.023 13.366  271.440 1.9591 268.617 2.4880 2.823425       3.166751  
1 1 1 6  15 12 o 207.759 1.5848 429.133 6.3575  421.598 7.9740  442.278 10.532  205.286 1.9422 210.232 2.5049 -4.945663      3.169668  
1 1 1 6  15 13 o 136.898 0.9955 187.412 2.7250  185.644 3.8058  189.272 3.9037  136.236 1.3967 137.561 1.4189 -1.324432      1.991023  
1 1 1 6  15 14 o 266.389 1.5651 711.968 8.1224  718.543 10.399  701.677 13.009  267.991 1.9401 264.788 2.4564 3.203064       3.130164  
1 1 1 6  15 15 o 43.694  0.7453 19.080  0.6457  18.987  0.8574  19.202  0.9812  43.571  0.9839 43.816  1.1197 -0.2447510     1.490610  
1 1 1 6  15 16 o 186.096 1.1376 347.647 4.1279  351.867 5.2962  341.115 6.5888  187.549 1.4119 184.642 1.7842 2.906693       2.275299  
1 1 1 6  15 17 o 131.106 0.8721 171.772 2.2089  171.288 2.7825  172.598 3.6324  130.862 1.0631 131.351 1.3827 -0.4889679     1.744177  
1 1 1 6  15 18 o 56.826  0.6977 32.440  0.7846  33.348  1.0451  31.267  1.1877  57.742  0.9050 55.909  1.0622 1.832638       1.395435  
1 1 1 6  15 19 o 97.003  0.7763 94.351  1.5019  97.897  2.0738  90.438  2.1782  98.927  1.0481 95.080  1.1454 3.846710       1.552616  
1 1 1 6  15 20 o 133.557 1.1053 173.371 2.6489  167.238 3.0946  190.180 5.1233  129.289 1.1968 137.825 1.8586 -8.535797      2.210607  
1 1 1 6  15 21 o 89.057  0.7499 79.680  1.3257  82.437  1.7878  76.311  1.9760  90.778  0.9847 87.335  1.1313 3.443344       1.499780  
1 1 1 6  15 22 o 30.364  0.9156 9.3605  0.5345  9.7451  0.6770  8.7238  0.8710  31.208  1.0846 29.521  1.4753 1.687698       1.831104  
1 1 1 6  15 23 o 108.679 0.7975 118.406 1.6855  119.101 2.1491  117.295 2.7165  109.104 0.9849 108.255 1.2547 0.8487778      1.595078  
1 1 1 6  15 24 o 46.467  0.7509 21.884  0.6812  23.036  0.8865  20.223  1.0646  47.984  0.9237 44.950  1.1842 3.033161       1.501893  
1 1 1 6  15 25 o 79.405  0.7306 62.533  1.1190  61.037  1.3993  65.187  1.8636  78.106  0.8958 80.705  1.1546 -2.598053      1.461298  
1 1 1 6  15 26 o 98.496  0.9189 97.118  1.7060  97.081  2.0887  97.191  2.9570  98.489  1.0604 98.503  1.5009 -0.1416016E-01 1.837737  
1 1 1 6  15 27 o 111.647 1.0885 124.878 2.4304  125.154 3.4503  124.606 3.4241  111.769 1.5435 111.525 1.5351 0.2441330      2.176921  
1 1 1 6  15 28 o 31.095  1.1833 9.4790  0.7217  10.750  1.1650  8.6879  0.9193  32.744  1.7789 29.446  1.5609 3.298504       2.366672  
1 1 1 6  15 29 o 146.805 0.9767 215.018 2.7633  219.142 4.5861  212.668 3.4623  147.872 1.5507 145.737 1.1879 2.134430       1.953378  
1 1 1 6  15 30 o 41.089  1.0288 16.817  0.8039  17.272  1.3769  16.582  0.9902  41.493  1.6593 40.685  1.2169 0.8073349      2.057666  
1 1 1 6  15 31 o 22.125  1.3631 4.8842  0.5856  5.0523  0.9570  4.7837  0.7404  22.416  2.1347 21.834  1.6956 0.5821228      2.726181  
1 1 1 6  15 32 o 34.829  0.9602 11.945  0.6508  13.095  1.0703  11.271  0.8197  36.126  1.4813 33.533  1.2222 2.592743       1.920423  
1 1 1 6  15 33 o 44.512  0.8535 19.644  0.7362  20.755  1.2154  19.000  0.9252  45.481  1.3361 43.543  1.0624 1.937927       1.707032  
1 1 1 6  15 34 o 33.242  1.0178 11.178  0.6531  10.785  1.0644  11.415  0.8271  32.750  1.6250 33.733  1.2259 -0.9829102     2.035547  
1 1 1 6  15 35 o 28.650  1.1184 8.3643  0.6189  7.8803  1.0000  8.6647  0.7879  27.941  1.7895 29.358  1.3419 -1.417511      2.236760  
1 1 1 6  15 36 o 21.399  1.3984 4.6458  0.5794  4.6537  0.9458  4.6410  0.7330  21.374  2.2125 21.424  1.7108 -0.5004120E-01 2.796820  
1 1 1 6  15 37 o 24.421  1.4870 5.9096  0.6837  6.6149  1.2163  5.5837  0.8267  25.382  2.3960 23.461  1.7619 1.921347       2.974078  
1 1 1 6  15 38 o 28.115  1.0975 7.8842  0.6024  8.7244  0.9826  7.3781  0.7626  29.253  1.6795 26.977  1.4134 2.276285       2.195086  
1 1 1 6  15 39 o 20.049  1.4677 4.2572  0.5598  3.8330  0.9200  4.5067  0.7055  19.118  2.4062 20.981  1.6812 -1.863123      2.935353  
1 1 1 6  15 40 o 17.654  1.7557 3.5417  0.5572  2.6087  0.8912  4.1405  0.7140  15.270  3.0259 20.038  1.7816 -4.768297      3.511381  
1 1 1 6  15 41 o 38.835  0.9359 15.480  0.7068  15.307  1.1365  15.590  0.9025  38.546  1.4742 39.124  1.1535 -0.5778618     1.871839  
1 1 1 6  15 42 o 7.5688  2.2272 0.3638  0.5471  0.3404  0.8876  0.3781  0.6947  7.8038  3.2994 7.3338  2.9925 0.4700589      4.454361  
1 1 1 6  15 43 o 18.090  1.6878 3.5993  0.5924  3.7676  0.9667  3.4982  0.7496  18.214  2.6537 17.966  2.0861 0.2487240      3.375505  
1 1 1 6  15 44 o 9.5640  2.8746 0.7648  0.9042  2.4231  1.6400  0.0406  1.0838  11.775  4.6751 7.3531  3.3463 4.421820       5.749295  
1 1 1 6  15 45 o 7.5027  2.3311 0.3077  0.7141  -0.4559 1.1185  0.8333  0.9279  6.6372  3.1425 8.3683  3.4438 -1.731188      4.662113  
1 1 1 6  15 46 o 12.427  2.1058 2.3598  0.5949  1.0427  0.9683  3.1585  0.7540  8.5576  3.5193 16.297  2.3134 -7.739683      4.211538  
1 1 1 6  16 0  o 90.700  1.0952 82.304  1.9860  82.304  1.9860  82.304  1.9860  90.700  1.0952 90.700  1.0952 -0.000000      0.000000  
1 1 1 6  16 1  o 199.253 1.3478 397.072 5.3703  394.561 7.5303  399.671 7.6609  198.613 1.8957 199.894 1.9162 -1.281342      2.695512  
1 1 1 6  16 2  o 221.515 1.3905 488.890 6.0479  500.763 9.5580  480.961 7.8103  223.744 2.1359 219.286 1.7809 4.458328       2.780941  
1 1 1 6  16 3  o 298.301 1.8218 891.552 10.794  901.933 14.487  878.599 16.183  300.263 2.4125 296.338 2.7305 3.925659       3.643556  
1 1 1 6  16 4  o 292.362 1.7974 853.492 10.352  845.755 13.492  864.568 16.143  290.765 2.3201 293.959 2.7458 -3.194092      3.594735  
1 1 1 6  16 5  o 337.163 2.0585 1135.61 13.681  1126.54 17.862  1148.49 21.281  335.554 2.6615 338.772 3.1409 -3.218658      4.116938  
1 1 1 6  16 6  o 93.936  0.7707 88.160  1.4465  90.141  2.1004  86.373  1.9951  94.938  1.1062 92.933  1.0734 2.004906       1.541385  
1 1 1 6  16 7  o 157.082 1.0313 246.983 3.2089  248.186 4.2586  245.402 4.8810  157.527 1.3517 156.637 1.5581 0.8899994      2.062698  
1 1 1 6  16 8  o 363.678 2.1063 1325.71 14.881  1332.06 18.939  1315.48 24.057  364.854 2.5955 362.501 3.3181 2.353271       4.212656  
1 1 1 6  16 9  o 257.771 1.5221 664.736 7.5934  664.590 9.5962  664.981 12.419  257.749 1.8615 257.792 2.4087 -0.4373169E-01 3.044192  
1 1 1 6  16 10 o 91.375  0.7362 83.078  1.3223  81.268  1.7098  85.772  2.0859  90.144  0.9484 92.607  1.1262 -2.462593      1.472313  
1 1 1 6  16 11 o 65.593  0.7259 43.009  0.9518  43.669  1.3714  42.395  1.3220  66.079  1.0377 65.108  1.0153 0.9712830      1.451742  
1 1 1 6  16 12 f 278.592 1.8333 776.722 10.214  772.648 14.337  780.921 14.555  277.852 2.5800 279.333 2.6053 -1.481476      3.666612  
1 1 1 6  16 13 o 150.381 1.1334 222.519 2.9546  218.905 3.3997  233.672 5.9725  147.941 1.1490 152.822 1.9541 -4.881271      2.266869  
1 1 1 6  16 14 o 108.703 0.7700 118.230 1.6196  118.360 2.0467  118.012 2.6489  108.786 0.9407 108.620 1.2194 0.1654205      1.540056  
1 1 1 6  16 15 o 121.933 0.8276 148.703 1.9507  148.674 2.4610  148.752 3.1997  121.921 1.0093 121.945 1.3119 -0.2395630E-01 1.655233  
1 1 1 6  16 16 o 104.183 0.9134 110.034 1.8168  113.717 2.2756  103.561 3.0171  106.625 1.0671 101.741 1.4827 4.884148       1.826790  
1 1 1 6  16 17 o 152.402 0.9706 233.218 2.8836  236.219 3.6990  228.570 4.6042  153.665 1.2036 151.140 1.5232 2.525299       1.941288  
1 1 1 6  16 18 o 60.765  0.6697 36.759  0.7855  36.278  0.9860  37.596  1.2997  60.225  0.8186 61.305  1.0600 -1.080238      1.339306  
1 1 1 6  16 19 o 131.629 1.0652 173.737 2.6413  174.415 3.2351  172.381 4.5742  132.032 1.2251 131.226 1.7429 0.8061981      2.130382  
1 1 1 6  16 20 o 87.274  0.9332 76.651  1.6195  82.220  2.2307  70.444  2.3550  90.649  1.2304 83.899  1.4035 6.749451       1.866462  
1 1 1 6  16 21 o 19.376  1.2650 3.7575  0.4767  3.7496  0.6068  3.7703  0.7704  19.352  1.5676 19.399  1.9858 -0.4654884E-01 2.529992  
1 1 1 6  16 22 o 141.516 0.9355 200.821 2.5730  201.986 3.2778  198.952 4.1531  142.069 1.1536 140.964 1.4731 1.104156       1.871061  
1 1 1 6  16 23 o 116.541 0.8308 136.155 1.8828  136.899 2.4008  134.966 3.0345  116.967 1.0263 116.115 1.3067 0.8519897      1.661525  
1 1 1 6  16 24 o 101.636 0.7820 103.278 1.5409  102.966 1.9514  103.794 2.5115  101.443 0.9618 101.830 1.2332 -0.3875580     1.563915  
1 1 1 6  16 25 o 51.645  0.7540 26.287  0.7534  25.170  0.9428  28.263  1.2533  50.153  0.9399 53.136  1.1793 -2.982681      1.508039  
1 1 1 6  16 26 o 18.015  2.3482 3.3637  0.7372  3.3975  0.8659  3.2748  1.4050  18.392  2.3541 17.638  4.0639 0.7544689      4.696453  
1 1 1 6  16 27 o 88.723  1.1422 79.917  1.8300  81.348  2.1747  76.444  3.3873  90.142  1.2062 87.305  1.9399 2.837624       2.284375  
1 1 1 6  16 28 o 104.275 0.7827 108.759 1.6311  111.362 2.3612  106.382 2.2560  105.467 1.1194 103.084 1.0942 2.382576       1.565377  
1 1 1 6  16 29 o 29.028  1.1671 8.3144  0.6676  9.2289  1.0572  7.7078  0.8610  30.330  1.7428 27.727  1.5527 2.602779       2.334185  
1 1 1 6  16 30 o 50.645  0.9380 25.532  0.9051  26.247  1.5445  25.158  1.1169  51.167  1.5093 50.123  1.1142 1.043625       1.875972  
1 1 1 6  16 31 o 59.919  0.7566 35.966  0.9066  35.774  1.2860  36.157  1.2784  59.759  1.0760 60.079  1.0639 -0.3203239     1.513153  
1 1 1 6  16 32 o 12.652  2.2659 1.6918  0.5740  1.6945  0.8250  1.6892  0.7992  12.662  3.2435 12.642  3.1650 0.2013683E-01  4.531806  
1 1 1 6  16 33 f 53.427  0.7992 28.613  0.8539  28.969  1.2212  28.272  1.1944  53.752  1.1359 53.103  1.1246 0.6486092      1.598445  
1 1 1 6  16 34 o 45.506  1.0267 21.430  0.8855  18.762  1.4604  22.980  1.1135  43.157  1.6919 47.855  1.1634 -4.697800      2.053304  
1 1 1 6  16 35 o 34.705  0.9674 12.171  0.6527  11.909  1.0488  12.336  0.8339  34.372  1.5256 35.038  1.1900 -0.6659889     1.934866  
1 1 1 6  16 36 o 30.822  1.0377 9.5912  0.6204  9.5789  1.0079  9.5987  0.7872  30.772  1.6377 30.873  1.2749 -0.1016426     2.075399  
1 1 1 6  16 37 f 21.796  1.6478 5.2294  0.6495  4.0089  1.1136  5.8586  0.7995  19.576  2.8443 24.016  1.6646 -4.439800      3.295555  
1 1 1 6  16 38 o 20.778  1.3889 4.2726  0.5628  5.2774  0.9311  3.6939  0.7066  22.595  2.0603 18.960  1.8633 3.634945       2.777879  
1 1 1 6  16 39 o 10.111  2.3007 1.1000  0.5737  0.4321  0.8679  1.6182  0.7644  8.2582  3.3531 11.963  3.1510 -3.704903      4.601323  
1 1 1 6  16 40 o 27.155  1.1708 7.7379  0.6142  7.0140  0.9776  8.2099  0.7894  25.967  1.8824 28.343  1.3927 -2.375662      2.341586  
1 1 1 6  16 41 o 9.4073  2.2818 0.7897  0.5387  1.7448  0.8967  0.2505  0.6738  11.882  3.5239 6.9323  2.8999 4.949956       4.563691  
1 1 1 6  16 42 o 7.3390  2.2014 0.3116  0.5510  0.1504  0.9197  0.4019  0.6882  7.3911  3.2440 7.2869  2.9767 0.1042442      4.402801  
1 1 1 6  16 43 o 7.7834  2.3731 0.2672  0.7135  -0.5511 1.1373  0.7983  0.9163  6.8768  3.2282 8.6900  3.4792 -1.813166      4.746164  
1 1 1 6  16 44 o 11.391  3.0970 1.9918  0.9516  2.5146  1.6439  1.7283  1.1670  11.980  4.7045 10.803  4.0291 1.177087       6.194022  
1 1 1 6  16 45 o 27.453  1.3352 8.3284  0.7268  8.7576  1.1117  8.0080  0.9606  27.912  1.9913 26.993  1.7793 0.9192543      2.670453  
1 1 1 6  17 0  o 259.813 2.4310 675.373 12.629  675.373 12.629  675.373 12.629  259.813 2.4310 259.813 2.4310 0.000000       0.000000  
1 1 1 6  17 1  o 116.993 0.9032 136.125 2.1024  129.876 2.8082  144.094 3.1712  113.956 1.2322 120.030 1.3210 -6.074280      1.806460  
1 1 1 6  17 2  o 94.724  0.8789 87.903  1.4913  85.711  1.7443  93.859  2.8752  92.577  0.9421 96.872  1.4840 -4.295090      1.757786  
1 1 1 6  17 3  o 231.067 1.4414 533.895 6.5830  532.655 8.6660  535.586 10.122  230.757 1.8777 231.377 2.1874 -0.6208344     2.882828  
1 1 1 6  17 4  o 192.165 1.2231 369.420 4.6517  369.653 6.1505  369.108 7.1103  192.240 1.5997 192.091 1.8508 0.1494446      2.446293  
1 1 1 6  17 5  o 120.710 0.8540 145.378 2.0295  143.762 2.6394  147.714 3.1743  119.894 1.1007 121.527 1.3060 -1.633881      1.707988  
1 1 1 6  17 6  o 155.372 0.9487 241.451 2.9481  241.203 4.1617  241.700 4.1769  155.292 1.3400 155.452 1.3435 -0.1597900     1.897475  
1 1 1 6  17 7  o 146.485 0.9074 214.454 2.6564  210.788 3.6717  218.481 3.8480  145.173 1.2646 147.797 1.3018 -2.624847      1.814896  
1 1 1 6  17 8  o 149.517 0.9996 222.616 2.9355  218.525 3.7911  228.741 4.6389  147.812 1.2824 151.222 1.5338 -3.409973      1.999262  
1 1 1 6  17 9  o 214.294 1.2912 458.453 5.3294  455.931 6.6808  462.867 8.8377  213.496 1.5646 215.092 2.0544 -1.596085      2.582358  
1 1 1 6  17 10 o 198.174 1.2599 392.691 4.9368  391.608 6.5058  394.161 7.5801  197.858 1.6441 198.490 1.9094 -0.6322784     2.519703  
1 1 1 6  17 11 o 267.970 1.7712 718.700 9.4921  716.915 13.371  720.512 13.478  267.636 2.4979 268.305 2.5116 -0.6692505     3.542317  
1 1 1 6  17 12 o 189.725 1.1586 360.519 4.2639  361.809 5.4121  358.407 6.9232  190.183 1.4229 189.267 1.8290 0.9156036      2.317253  
1 1 1 6  17 13 o 186.274 1.1416 347.424 4.1229  348.314 5.2280  345.960 6.7053  186.600 1.4009 185.948 1.8030 0.6522522      2.283245  
1 1 1 6  17 14 o 158.643 1.0059 251.268 3.0759  249.882 3.8598  253.680 5.0915  158.053 1.2210 159.233 1.5988 -1.179840      2.011721  
1 1 1 6  17 15 o 177.142 1.1001 314.255 3.7767  315.127 4.7862  312.816 6.1480  177.481 1.3484 176.804 1.7387 0.6768799      2.200246  
1 1 1 6  17 16 o 137.224 0.9029 188.224 2.3947  187.748 3.0188  189.032 3.9332  136.998 1.1018 137.450 1.4308 -0.4518738     1.805815  
1 1 1 6  17 17 o 6.5889  1.9405 -0.0669 0.4314  -0.3710 0.5519  0.4106  0.6916  5.2188  2.3785 7.9591  3.0668 -2.740213      3.881034  
1 1 1 6  17 18 o 51.977  0.8678 26.615  0.8356  25.957  1.0011  28.125  1.5169  50.940  0.9826 53.014  1.4307 -2.073929      1.735656  
1 1 1 6  17 19 o 133.352 1.0861 177.078 2.6938  175.525 3.2507  180.481 4.8125  132.447 1.2272 134.258 1.7922 -1.811417      2.172123  
1 1 1 6  17 20 o 136.244 0.9178 185.015 2.3996  183.104 2.9899  188.473 4.0223  135.275 1.1051 137.213 1.4657 -1.937851      1.835636  
1 1 1 6  17 21 o 139.440 0.9259 195.130 2.5121  196.851 3.2091  192.406 4.0370  140.252 1.1440 138.628 1.4561 1.624451       1.851733  
1 1 1 6  17 22 o 70.714  0.8020 50.313  1.0317  50.698  1.2288  49.394  1.8995  71.187  0.8631 70.242  1.3521 0.9451218      1.604091  
1 1 1 6  17 23 o 51.029  0.7337 26.313  0.7291  27.261  0.9397  24.880  1.1557  52.199  0.9001 49.859  1.1590 2.340046       1.467476  
1 1 1 6  17 24 o 111.485 0.8205 124.518 1.7762  124.872 2.2576  123.944 2.8774  111.706 1.0105 111.265 1.2931 0.4412155      1.641089  
1 1 1 6  17 25 o 25.997  1.6704 7.0102  0.7592  7.2660  0.8898  6.3257  1.4557  26.926  1.6523 25.067  2.9037 1.859081       3.340880  
1 1 1 6  17 26 o 37.421  1.4008 14.730  0.9667  16.077  1.1924  12.149  1.6511  40.062  1.4882 34.781  2.3736 5.281059       2.801552  
1 1 1 6  17 27 o 26.292  1.3159 7.2004  0.6385  7.6951  0.7824  6.2139  1.1049  27.714  1.4116 24.870  2.2213 2.843952       2.631869  
1 1 1 6  17 28 o 62.593  0.7652 39.174  0.9318  39.011  1.1860  39.439  1.5060  62.431  0.9499 62.755  1.1999 -0.3247643     1.530367  
1 1 1 6  17 29 f 54.721  0.9118 30.187  0.9517  29.373  1.5977  30.635  1.1848  54.130  1.4759 55.313  1.0710 -1.183178      1.823505  
1 1 1 6  17 30 o 51.549  0.7982 26.638  0.8224  26.024  1.1758  27.226  1.1506  50.965  1.1536 52.133  1.1036 -1.168068      1.596423  
1 1 1 6  17 31 o 52.040  0.7904 27.130  0.8225  27.409  1.1797  26.865  1.1472  52.299  1.1278 51.780  1.1078 0.5193176      1.580891  
1 1 1 6  17 32 o 45.426  0.8426 20.692  0.7654  20.174  1.0771  21.221  1.0877  44.850  1.2008 46.002  1.1823 -1.151836      1.685116  
1 1 1 6  17 33 o 60.783  0.7697 37.031  0.9356  37.870  1.3378  36.228  1.3089  61.456  1.0884 60.109  1.0888 1.347038       1.539497  
1 1 1 6  17 34 o 30.652  1.0530 9.4559  0.6451  9.9222  0.9234  9.0113  0.9017  31.392  1.4708 29.912  1.5072 1.480677       2.105911  
1 1 1 6  17 35 o 32.449  1.0170 10.613  0.6599  10.357  0.9228  10.881  0.9440  32.049  1.4397 32.850  1.4369 -0.8004608     2.034083  
1 1 1 6  17 36 o 26.049  1.2650 6.8254  0.6541  6.3764  0.8639  7.4288  1.0014  25.069  1.7230 27.029  1.8525 -1.959621      2.529947  
1 1 1 6  17 37 o 8.8918  2.4326 0.5913  0.6263  0.9229  0.9035  0.2845  0.8690  9.7861  3.5602 7.9975  3.3159 1.788671       4.865241  
1 1 1 6  17 38 o 24.442  1.2355 6.1282  0.6031  6.5799  0.8639  5.6986  0.8424  25.336  1.7049 23.549  1.7887 1.786604       2.471085  
1 1 1 6  17 39 o 12.278  2.2684 1.7176  0.5667  1.9841  0.8140  1.4669  0.7894  13.217  3.1247 11.339  3.2892 1.877951       4.536868  
1 1 1 6  17 40 o 19.915  1.4761 4.2193  0.5860  3.8357  0.8266  4.6068  0.8309  18.950  2.1809 20.880  1.9896 -1.929649      2.952141  
1 1 1 6  17 41 o 6.6619  2.0471 -0.2048 0.5524  -0.9559 0.7737  0.5759  0.7888  5.2059  2.5080 8.1179  3.2362 -2.912004      4.094272  
1 1 1 6  17 42 o 7.2388  2.1259 0.0493  0.5718  0.9329  0.8089  -0.8334 0.8084  9.0311  3.3571 5.4466  2.6091 3.584571       4.251779  
1 1 1 6  17 43 o 7.1685  2.3900 -0.2667 0.7983  -0.1720 0.9230  -0.5478 1.5901  6.6094  3.0364 7.7276  3.6916 -1.118150      4.779919  
1 1 1 6  17 44 o 19.216  2.0918 4.6621  0.7271  4.4685  1.2354  4.7647  0.8993  18.002  3.5580 20.431  2.2009 -2.428703      4.183681  
1 1 1 6  17 45 o 6.1590  1.9977 -0.0719 0.5662  -0.3198 0.8000  0.1767  0.8013  5.7526  2.7017 6.5654  2.9433 -0.8127980     3.995300  
1 1 1 6  18 0  o 182.778 1.5357 334.192 5.6128  334.192 5.6128  334.192 5.6128  182.778 1.5357 182.778 1.5357 -0.000000      0.000000  
1 1 1 6  18 1  f 332.055 1.8742 1103.14 12.443  1115.11 17.865  1091.86 17.340  333.802 2.6760 330.308 2.6248 3.493317       3.748369  
1 1 1 6  18 2  o 159.891 1.0512 256.037 3.3340  253.141 5.0333  258.300 4.4504  159.082 1.5820 160.700 1.3847 -1.618179      2.102394  
1 1 1 6  18 3  o 162.913 1.1960 266.739 3.7183  261.280 6.2488  269.731 4.6265  161.608 1.9333 164.217 1.4086 -2.608398      2.392062  
1 1 1 6  18 4  f 108.467 0.8059 117.598 1.7259  118.108 2.6647  117.230 2.2654  108.669 1.2260 108.266 1.0462 0.4022064      1.611753  
1 1 1 6  18 5  o 152.423 1.0125 232.624 3.0604  234.286 4.0789  230.484 4.6293  153.049 1.3325 151.797 1.5248 1.251602       2.025034  
1 1 1 6  18 6  o 155.141 1.0293 240.694 3.1582  240.407 4.1656  241.082 4.8435  155.035 1.3435 155.246 1.5599 -0.2119141     2.058695  
1 1 1 6  18 7  o 86.027  0.7207 73.811  1.2216  72.845  1.5912  75.198  1.9065  85.345  0.9322 86.710  1.0993 -1.365593      1.441388  
1 1 1 6  18 8  o 111.014 0.8160 123.121 1.7891  122.370 2.3481  124.160 2.7626  110.613 1.0614 111.416 1.2398 -0.8031235     1.632053  
1 1 1 6  18 9  o 237.684 1.4835 565.266 6.9782  565.060 9.2251  565.541 10.669  237.645 1.9409 237.724 2.2440 -0.7901001E-01 2.966919  
1 1 1 6  18 10 o 100.101 1.0296 100.259 2.0550  100.529 2.8016  99.944  3.0236  100.249 1.3973 99.954  1.5125 0.2949905      2.059144  
1 1 1 6  18 11 o 125.189 0.8779 156.849 2.1748  157.357 2.8765  156.172 3.3227  125.428 1.1467 124.950 1.3296 0.4783249      1.755767  
1 1 1 6  18 12 o 174.454 1.0831 304.374 3.6541  304.070 4.6118  304.888 5.9894  174.346 1.3226 174.561 1.7156 -0.2144165     2.166199  
1 1 1 6  18 13 f 115.738 0.7996 134.469 1.8001  136.092 2.3003  131.906 2.8915  116.646 0.9860 114.830 1.2591 1.815849       1.599195  
1 1 1 6  18 14 o 76.294  0.8442 57.279  1.1737  55.976  1.3893  60.526  2.1934  74.809  0.9286 77.779  1.4100 -2.969505      1.688327  
1 1 1 6  18 15 o 67.048  0.6647 44.901  0.8608  44.715  1.0838  45.218  1.4169  66.863  0.8104 67.233  1.0537 -0.3704758     1.329306  
1 1 1 6  18 16 o 15.637  1.5042 2.4544  0.4516  2.4689  0.5654  2.4290  0.7506  15.704  1.8001 15.570  2.4104 0.1339092      3.008378  
1 1 1 6  18 17 o 31.957  0.8434 10.215  0.5212  10.207  0.6578  10.228  0.8542  31.942  1.0297 31.972  1.3359 -0.2924919E-01 1.686717  
1 1 1 6  18 18 o 122.244 1.0394 146.515 2.3092  142.447 2.7253  156.870 4.3483  119.319 1.1420 125.169 1.7370 -5.849800      2.078767  
1 1 1 6  18 19 o 30.257  1.1469 9.0983  0.6484  8.9769  0.7847  9.3596  1.1510  29.948  1.3102 30.566  1.8829 -0.6172581     2.293868  
1 1 1 6  18 20 o 71.896  0.6959 51.828  0.9733  52.195  1.2422  51.244  1.5662  72.231  0.8599 71.561  1.0943 0.6705551      1.391760  
1 1 1 6  18 21 o 39.234  0.8072 15.423  0.6144  15.478  0.7801  15.333  0.9972  39.330  0.9918 39.138  1.2740 0.1920624      1.614482  
1 1 1 6  18 22 o 56.977  0.7159 32.913  0.7961  34.686  1.0360  30.355  1.2443  58.880  0.8797 55.073  1.1296 3.807438       1.431784  
1 1 1 6  18 23 o 104.231 0.7945 108.590 1.6037  108.148 2.0269  109.331 2.6226  103.959 0.9748 104.504 1.2548 -0.5442581     1.588950  
1 1 1 6  18 24 o 40.699  1.2435 16.758  0.8877  16.927  1.0346  16.284  1.7283  41.117  1.2581 40.280  2.1453 0.8368721      2.487047  
1 1 1 6  18 25 o 124.990 1.3893 152.381 2.9134  148.927 3.2981  164.648 6.2156  121.951 1.3522 128.029 2.4274 -6.077682      2.778645  
1 1 1 6  18 26 o 80.856  0.9164 66.257  1.4155  68.233  1.7725  62.778  2.3518  82.559  1.0734 79.152  1.4856 3.407539       1.832835  
1 1 1 6  18 27 o 63.400  0.7574 40.243  0.9341  40.254  1.1902  40.226  1.5074  63.419  0.9384 63.382  1.1892 0.3753281E-01  1.514831  
1 1 1 6  18 28 o 55.346  0.8401 30.641  0.9258  30.261  1.2481  31.105  1.3804  54.969  1.1353 55.722  1.2387 -0.7532463     1.680214  
1 1 1 6  18 29 o 102.041 1.0148 104.292 2.0354  105.038 3.1933  103.782 2.6416  102.323 1.5604 101.760 1.2979 0.5632782      2.029657  
1 1 1 6  18 30 o 33.796  0.9884 11.458  0.6680  11.407  0.9498  11.507  0.9397  33.722  1.4082 33.870  1.3873 -0.1483727     1.976786  
1 1 1 6  18 31 o 36.586  0.9395 13.426  0.6865  12.454  0.9597  14.444  0.9822  35.228  1.3622 37.944  1.2943 -2.716225      1.879060  
1 1 1 6  18 32 o 13.490  2.1972 1.9317  0.5818  1.6902  0.8214  2.1748  0.8242  12.622  3.2381 14.357  2.9708 -1.735145      4.394447  
1 1 1 6  18 33 o 55.330  0.7846 30.727  0.8681  30.132  1.2275  31.322  1.2279  54.792  1.1201 55.868  1.0989 -1.075954      1.569155  
1 1 1 6  18 34 o 17.319  1.6569 3.0607  0.5731  3.2841  0.8190  2.8463  0.8023  17.947  2.2816 16.691  2.4034 1.256453       3.313892  
1 1 1 6  18 35 o 22.275  1.3430 5.0434  0.5983  5.0710  0.8469  5.0158  0.8454  22.337  1.8958 22.214  1.9029 0.1232872      2.686071  
1 1 1 6  18 36 o 7.9878  2.3473 0.2446  0.6226  0.0517  0.9054  0.4177  0.8575  7.6528  3.2871 8.3228  3.3518 -0.6700435     4.694622  
1 1 1 6  18 37 o 20.812  1.6302 4.4930  0.6742  5.2550  0.9907  3.8359  0.9200  22.484  2.2032 19.141  2.4033 3.343117       3.260363  
1 1 1 6  18 38 o 13.178  2.1325 1.9525  0.5510  1.7650  0.7782  2.1409  0.7802  12.488  3.1213 13.867  2.9065 -1.379145      4.264986  
1 1 1 6  18 39 o 35.793  0.9716 13.085  0.6950  12.428  0.9621  13.803  1.0049  34.851  1.3804 36.735  1.3678 -1.884373      1.943276  
1 1 1 6  18 40 o 27.026  1.1687 7.6202  0.6316  7.7355  0.8883  7.5024  0.8980  27.248  1.6301 26.804  1.6752 0.4439049      2.337393  
1 1 1 6  18 41 o 12.273  2.2526 1.8616  0.5662  1.4651  0.7906  2.2790  0.8114  10.808  3.3302 13.738  3.0342 -2.930093      4.505160  
1 1 1 6  18 42 o 11.002  2.9645 1.2105  0.8183  0.5725  0.9411  3.1876  1.6568  8.1644  3.4219 13.840  4.8419 -5.675171      5.929053  
1 1 1 6  18 43 o 8.4903  2.5355 0.5303  0.8000  -0.4011 1.1422  1.4271  1.1208  6.9097  3.2421 10.071  3.8991 -3.161276      5.070940  
1 1 1 6  18 44 o 16.702  2.2634 3.7472  0.6904  3.5191  1.1847  3.8644  0.8495  15.246  3.8756 18.157  2.3393 -2.910830      4.526851  
1 1 1 6  19 0  o 152.654 1.3303 233.111 4.0608  233.111 4.0608  233.111 4.0608  152.654 1.3303 152.654 1.3303 -0.000000      0.000000  
1 1 1 6  19 1  o 305.042 1.7303 931.148 10.555  927.193 14.838  935.200 15.019  304.387 2.4374 305.697 2.4565 -1.309692      3.460533  
1 1 1 6  19 2  o 232.416 1.3440 540.406 6.2472  542.058 8.8707  538.779 8.7994  232.768 1.9055 232.064 1.8959 0.7046509      2.687984  
1 1 1 6  19 3  o 170.610 1.0278 291.062 3.5058  294.665 5.0337  287.668 4.8856  171.634 1.4664 169.585 1.4404 2.049271       2.055539  
1 1 1 6  19 4  o 139.384 0.8785 194.203 2.4475  191.196 3.3919  197.469 3.5353  138.260 1.2266 140.509 1.2580 -2.249084      1.757059  
1 1 1 6  19 5  o 145.885 0.9827 213.258 2.8473  209.590 4.2665  216.204 3.8233  144.750 1.4737 147.021 1.3003 -2.271454      1.965355  
1 1 1 6  19 6  o 42.442  0.7491 18.025  0.6299  17.948  0.9575  18.084  0.8363  42.361  1.1302 42.522  0.9833 -0.1613998     1.498110  
1 1 1 6  19 7  o 161.134 1.0663 259.486 3.3936  261.299 5.2375  258.174 4.4554  161.614 1.6204 160.654 1.3866 0.9603882      2.132693  
1 1 1 6  19 8  o 85.696  0.7817 73.452  1.3398  73.420  1.8951  73.484  1.8943  85.677  1.1060 85.714  1.1050 -0.3720856E-01 1.563400  
1 1 1 6  19 9  o 21.024  1.2819 4.4395  0.5342  5.1873  0.7625  3.7190  0.7485  22.770  1.6744 19.278  1.9414 3.491735       2.563740  
1 1 1 6  19 10 o 86.468  0.7769 74.749  1.3428  75.835  1.9355  73.741  1.8645  87.072  1.1114 85.863  1.0857 1.209740       1.553719  
1 1 1 6  19 11 f 112.737 0.7932 126.299 1.7111  124.327 2.1219  129.967 2.8935  111.491 0.9516 113.982 1.2693 -2.491684      1.586380  
1 1 1 6  19 12 o 76.764  0.6709 59.054  0.9987  59.407  1.2678  58.475  1.6213  77.070  0.8225 76.458  1.0603 0.6118393      1.341898  
1 1 1 6  19 13 o 102.296 0.7538 104.615 1.4907  104.428 1.8802  104.933 2.4461  102.177 0.9200 102.415 1.1942 -0.2378922     1.507513  
1 1 1 6  19 14 o 21.880  1.1208 4.9109  0.4674  5.2325  0.5901  4.3690  0.7659  22.868  1.2901 20.891  1.8331 1.977804       2.241590  
1 1 1 6  19 15 o 38.088  0.8070 14.595  0.6097  15.266  0.8231  13.779  0.9075  39.065  1.0535 37.110  1.2228 1.954166       1.613979  
1 1 1 6  19 16 o 72.117  0.6820 51.811  0.9450  51.259  1.1792  52.802  1.5799  71.586  0.8236 72.649  1.0873 -1.062668      1.364062  
1 1 1 6  19 17 o 28.382  1.2622 8.8239  0.6418  10.260  0.7950  6.1362  1.0877  32.019  1.2414 24.744  2.1980 7.275297       2.524315  
1 1 1 6  19 18 o 70.371  0.8500 50.805  1.1454  54.467  1.4571  44.881  1.8531  73.783  0.9875 66.959  1.3838 6.824005       1.699964  
1 1 1 6  19 19 o 107.143 0.7906 115.116 1.6467  115.899 2.0990  113.864 2.6553  107.627 0.9751 106.660 1.2447 0.9670792      1.581222  
1 1 1 6  19 20 o 20.990  1.2367 4.3682  0.5037  4.2313  0.6347  4.6011  0.8280  20.555  1.5439 21.425  1.9324 -0.8702488     2.473413  
1 1 1 6  19 21 o 62.370  0.8332 39.830  0.9382  41.097  1.1190  36.829  1.7217  64.092  0.8730 60.648  1.4194 3.443310       1.666386  
1 1 1 6  19 22 f 74.271  0.7192 55.691  1.0461  57.811  1.3633  52.656  1.6313  76.011  0.8968 72.531  1.1245 3.480392       1.438314  
1 1 1 6  19 23 o 81.706  1.0954 67.068  1.5968  67.290  1.8759  66.483  3.0427  81.988  1.1440 81.424  1.8684 0.5634842      2.190860  
1 1 1 6  19 24 o 121.535 1.3034 150.640 2.8890  154.507 3.4639  141.804 5.2360  124.209 1.3944 118.862 2.2026 5.346916       2.606846  
1 1 1 6  19 25 o 53.894  0.7748 28.861  0.8135  28.153  1.0329  30.018  1.3201  53.036  0.9738 54.752  1.2055 -1.715816      1.549694  
1 1 1 6  19 26 o 20.135  1.5222 4.2452  0.5814  4.7643  0.7444  3.4327  0.9312  21.797  1.7075 18.473  2.5206 3.324810       3.044450  
1 1 1 6  19 27 f 21.428  1.4868 4.7889  0.6076  5.3396  0.7808  3.9430  0.9677  23.069  1.6922 19.788  2.4452 3.281145       2.973635  
1 1 1 6  19 28 o 46.908  0.9464 21.993  0.8865  23.722  1.2902  20.446  1.2203  48.651  1.3259 45.165  1.3509 3.485729       1.892883  
1 1 1 6  19 29 o 67.409  0.8131 45.671  1.0874  46.705  1.4579  44.375  1.6324  68.280  1.0676 66.537  1.2267 1.743652       1.626240  
1 1 1 6  19 30 o 20.983  1.4095 4.4347  0.5914  4.4541  0.8449  4.4161  0.8281  21.026  2.0091 20.939  1.9775 0.8749962E-01  2.819014  
1 1 1 6  19 31 o 34.304  0.9687 11.805  0.6643  11.298  0.9269  12.340  0.9526  33.547  1.3814 35.062  1.3585 -1.514820      1.937490  
1 1 1 6  19 32 o 9.1013  1.9935 0.2139  0.5552  1.8370  0.8145  -1.1949 0.7588  13.121  3.1407 5.0814  2.4559 8.039780       3.986922  
1 1 1 6  19 33 o 15.739  1.8914 2.6018  0.5717  3.2300  0.8175  2.0005  0.7999  17.807  2.2955 13.672  3.0067 4.134982       3.782775  
1 1 1 6  19 34 o 7.5738  2.2078 0.1939  0.5460  0.4186  0.7802  -0.0218 0.7643  8.1558  3.2289 6.9918  3.0121 1.164008       4.415673  
1 1 1 6  19 35 o 43.649  0.8454 19.207  0.7380  19.140  1.0387  19.275  1.0488  43.573  1.1919 43.725  1.1993 -0.1520309     1.690812  
1 1 1 6  19 36 o 9.9161  2.4604 0.9284  0.6236  1.4628  0.9202  0.4745  0.8480  11.460  3.6052 8.3723  3.3492 3.087633       4.920838  
1 1 1 6  19 37 o 10.607  2.3725 1.2549  0.5672  1.3926  0.7618  1.0836  0.8497  11.124  3.2326 10.090  3.4735 1.034345       4.744979  
1 1 1 6  19 38 o 28.665  1.1052 8.4317  0.6334  8.7193  0.9013  8.1510  0.8903  29.156  1.5457 28.174  1.5800 0.9819756      2.210373  
1 1 1 6  19 39 o 30.864  1.0709 9.8698  0.6599  10.556  0.9345  9.1874  0.9318  31.971  1.4615 29.757  1.5657 2.214403       2.141855  
1 1 1 6  19 40 f 5.7909  1.9103 -0.5453 0.5490  -0.8883 0.7754  -0.2007 0.7773  5.2770  2.5345 6.3048  2.8590 -1.027832      3.820669  
1 1 1 6  19 41 o 12.407  2.3956 1.9765  0.6116  2.1053  0.8001  1.7956  0.9487  13.119  3.0955 11.694  3.6570 1.425113       4.791189  
1 1 1 6  19 42 o 13.960  2.1006 3.2457  0.8424  4.9547  0.9860  -1.3748 1.6212  20.812  2.3688 7.1081  3.4697 13.70390       4.201166  
1 1 1 6  19 43 f 18.703  2.0277 4.3159  0.6872  4.4923  1.1968  4.2291  0.8394  18.175  3.4180 19.230  2.1825 -1.054741      4.055326  
1 1 1 6  19 44 o 14.679  2.0624 2.8541  0.5922  3.2837  0.8314  2.4117  0.8437  16.312  2.5486 13.046  3.2433 3.265130       4.124834  
1 1 1 6  20 0  o 170.832 1.4617 291.951 4.9933  291.951 4.9933  291.951 4.9933  170.832 1.4617 170.832 1.4617 -0.000000      0.000000  
1 1 1 6  20 1  o 156.957 0.9660 246.346 3.0314  243.437 4.2230  249.438 4.3541  156.002 1.3535 157.912 1.3787 -1.910019      1.932008  
1 1 1 6  20 2  o 411.015 2.3079 1692.27 18.972  1690.99 26.795  1693.56 26.865  410.860 3.2609 411.171 3.2669 -0.3103638     4.615810  
1 1 1 6  20 3  o 206.708 1.2144 427.491 5.0206  426.986 7.0884  427.999 7.1122  206.586 1.7156 206.831 1.7193 -0.2448120     2.428869  
1 1 1 6  20 4  o 167.424 1.0176 280.372 3.4070  278.348 4.7749  282.472 4.8627  166.808 1.4313 168.039 1.4469 -1.230499      2.035190  
1 1 1 6  20 5  o 103.857 0.7344 107.734 1.5236  105.019 2.0941  110.789 2.2210  102.469 1.0218 105.246 1.0552 -2.776268      1.468816  
1 1 1 6  20 6  o 68.889  0.6411 47.434  0.8830  48.629  1.2694  46.314  1.2291  69.729  0.9103 68.049  0.9031 1.679558       1.282222  
1 1 1 6  20 7  o 136.115 1.1149 185.650 2.9891  187.022 3.9101  183.721 4.6365  136.728 1.4299 135.503 1.7109 1.224289       2.229701  
1 1 1 6  20 8  o 118.465 0.9178 140.391 2.1746  140.133 3.0750  140.650 3.0759  118.356 1.2990 118.574 1.2970 -0.2183304     1.835696  
1 1 1 6  20 9  o 101.361 0.7870 102.667 1.5779  103.481 2.4217  102.065 2.0801  101.708 1.1905 101.015 1.0296 0.6937943      1.573975  
1 1 1 6  20 10 o 123.664 0.9949 151.969 2.3068  155.988 4.0660  150.061 2.8013  124.850 1.6284 122.478 1.1436 2.372505       1.989821  
1 1 1 6  20 11 o 76.788  0.7634 58.978  1.1724  58.402  1.6463  59.570  1.6700  76.408  1.0773 77.168  1.0820 -0.7599487     1.526893  
1 1 1 6  20 12 o 147.087 1.0683 216.494 3.1426  215.245 4.4168  217.774 4.4723  146.658 1.5058 147.516 1.5159 -0.8586426     2.136670  
1 1 1 6  20 13 o 79.259  0.7320 62.401  1.1442  60.318  1.4876  65.419  1.7906  77.652  0.9579 80.865  1.1071 -3.212997      1.463990  
1 1 1 6  20 14 o 137.112 0.9078 188.732 2.4223  190.850 3.0974  185.396 3.8869  138.116 1.1213 136.109 1.4279 2.007660       1.815501  
1 1 1 6  20 15 o 69.068  0.8250 46.393  0.9757  45.200  1.1136  50.334  2.0241  67.221  0.8283 70.915  1.4271 -3.694313      1.650096  
1 1 1 6  20 16 o 62.818  0.8477 39.569  0.9916  39.708  1.2014  39.273  1.7563  63.000  0.9535 62.637  1.4020 0.3626175      1.695461  
1 1 1 6  20 17 o 156.498 1.2212 244.560 3.5595  243.231 4.3042  247.436 6.3312  155.875 1.3806 157.121 2.0147 -1.246155      2.442410  
1 1 1 6  20 18 o 36.404  0.9995 13.787  0.6319  14.365  0.7390  12.215  1.2186  37.891  0.9752 34.918  1.7449 2.972591       1.998943  
1 1 1 6  20 19 o 56.269  0.7510 31.686  0.8386  31.699  1.1186  31.671  1.2673  56.284  0.9937 56.254  1.1264 0.2988434E-01  1.502095  
1 1 1 6  20 20 o 59.573  0.7117 35.254  0.8189  34.541  1.0271  36.497  1.3568  58.758  0.8740 60.388  1.1234 -1.630688      1.423335  
1 1 1 6  20 21 o 69.193  0.7441 47.894  1.0148  47.779  1.3261  48.056  1.5764  69.098  0.9596 69.289  1.1375 -0.1907883     1.488209  
1 1 1 6  20 22 o 171.393 1.6981 295.097 5.0913  295.109 5.9108  295.062 10.022  171.588 1.7224 171.199 2.9270 0.3889465      3.396169  
1 1 1 6  20 23 o 69.454  1.0696 47.468  1.2396  46.789  1.4029  49.885  2.6479  68.375  1.0259 70.534  1.8771 -2.158783      2.139124  
1 1 1 6  20 24 o 30.260  1.0472 9.0760  0.6185  8.7412  0.7861  9.6201  1.0021  29.541  1.3306 30.978  1.6174 -1.437449      2.094384  
1 1 1 6  20 25 o 128.793 0.9115 166.355 2.2804  167.060 2.9017  165.217 3.6877  129.174 1.1232 128.411 1.4359 0.7630920      1.822993  
1 1 1 6  20 26 o 14.485  2.1149 2.3401  0.5834  2.8708  0.7448  1.4973  0.9386  16.896  2.2041 12.075  3.6102 4.820348       4.229822  
1 1 1 6  20 27 o 134.249 0.9932 180.520 2.6422  179.542 3.5027  181.811 4.0249  133.850 1.3084 134.649 1.4946 -0.7990875     1.986403  
1 1 1 6  20 28 o 53.919  0.9067 29.147  0.9778  29.414  1.3846  28.881  1.3810  54.166  1.2781 53.672  1.2866 0.4943619      1.813492  
1 1 1 6  20 29 o 48.062  0.8588 23.123  0.8051  22.986  1.0291  23.337  1.2926  47.894  1.0744 48.230  1.3400 -0.3362465     1.717515  
1 1 1 6  20 30 o 32.390  1.0707 10.404  0.6773  9.9411  0.8605  11.158  1.0980  31.469  1.3673 33.310  1.6481 -1.841198      2.141385  
1 1 1 6  20 31 o 23.983  1.2736 5.8143  0.6091  5.5556  0.8825  6.0497  0.8419  23.463  1.8806 24.502  1.7179 -1.039564      2.547108  
1 1 1 6  20 32 o 49.585  0.8098 24.636  0.8021  26.097  1.1687  23.335  1.1029  50.972  1.1464 48.199  1.1441 2.773178       1.619609  
1 1 1 6  20 33 o 48.765  0.8044 23.912  0.7845  23.748  1.1143  24.073  1.1047  48.597  1.1464 48.933  1.1288 -0.3358078     1.608876  
1 1 1 6  20 34 o 8.5779  2.0453 0.3416  0.5286  -0.7496 0.7414  1.4701  0.7539  5.5287  2.5977 11.627  3.1599 -6.098504      4.090653  
1 1 1 6  20 35 o 9.6933  2.2478 0.9571  0.5261  0.5338  0.7447  1.3789  0.7433  8.2324  3.1801 11.154  3.1776 -2.921879      4.495577  
1 1 1 6  20 36 o 14.154  2.2653 2.2526  0.6279  2.5840  0.9010  1.9396  0.8756  15.244  3.0629 13.064  3.3384 2.180285       4.530634  
1 1 1 6  20 37 o 13.343  2.0876 2.0056  0.5441  1.6910  0.7694  2.3205  0.7697  12.189  3.1382 14.498  2.7540 -2.309132      4.175207  
1 1 1 6  20 38 o 10.757  2.2258 1.3292  0.5467  0.7059  0.7690  1.9660  0.7774  8.5314  3.2484 12.982  3.0438 -4.450661      4.451629  
1 1 1 6  20 39 o 7.9184  2.1850 0.4315  0.5436  1.0279  0.7665  -0.1721 0.7712  9.4663  3.2952 6.3704  2.8704 3.095819       4.370046  
1 1 1 6  20 40 o 21.993  1.4058 5.2536  0.6109  5.9114  0.8454  4.5348  0.8838  23.594  1.7915 20.392  2.1670 3.202316       2.811623  
1 1 1 6  20 41 o 9.9253  2.8043 1.3201  0.8141  1.4248  0.9340  0.9890  1.6609  10.238  3.6301 9.6124  4.2752 0.6256189      5.608527  
1 1 1 6  20 42 f 9.5666  2.5683 1.2088  0.6572  1.4889  1.0967  1.0518  0.8209  10.116  3.8712 9.0176  3.3760 1.098000       5.136522  
1 1 1 6  20 43 o 13.979  2.2969 3.0014  0.6774  1.7286  1.1251  3.7251  0.8484  10.241  3.9205 17.717  2.3942 -7.476213      4.593773  
1 1 1 6  21 0  o 62.146  0.9149 38.650  1.1366  38.650  1.1366  38.650  1.1366  62.146  0.9149 62.146  0.9149 -0.000000      0.000000  
1 1 1 6  21 1  o 119.174 0.7977 142.062 1.9013  141.878 2.6839  142.248 2.6937  119.096 1.1268 119.252 1.1294 -0.1551132     1.595379  
1 1 1 6  21 2  f 182.704 1.0947 333.917 3.9995  330.954 5.5915  337.021 5.7231  181.875 1.5372 183.533 1.5592 -1.658035      2.189492  
1 1 1 6  21 3  o 40.224  0.7322 16.179  0.5889  15.919  0.8245  16.450  0.8416  39.894  1.0334 40.554  1.0376 -0.6600761     1.464386  
1 1 1 6  21 4  o 272.090 1.5595 741.056 8.4851  746.974 12.127  735.380 11.876  273.152 2.2198 271.028 2.1910 2.124115       3.118967  
1 1 1 6  21 5  o 123.250 0.8842 151.981 2.1562  152.082 2.8486  151.846 3.2994  123.301 1.1551 123.199 1.3391 0.1024628      1.768457  
1 1 1 6  21 6  o 175.310 1.2253 307.562 4.2960  306.201 6.0457  308.951 6.1056  174.918 1.7281 175.701 1.7375 -0.7832184     2.450579  
1 1 1 6  21 7  o 73.983  0.7609 54.747  1.1258  54.106  1.5839  55.402  1.6005  73.545  1.0768 74.420  1.0753 -0.8758698     1.521779  
1 1 1 6  21 8  o 42.306  0.8043 18.161  0.6645  19.261  0.8675  16.599  1.0338  43.881  0.9885 40.732  1.2690 3.148567       1.608536  
1 1 1 6  21 9  o 70.364  0.6560 49.393  0.9217  51.859  1.3504  47.243  1.2611  72.003  0.9378 68.724  0.9175 3.279030       1.311965  
1 1 1 6  21 10 o 173.967 1.1426 301.977 3.9146  297.686 5.0917  308.178 6.1216  172.473 1.4761 175.460 1.7444 -2.987442      2.285150  
1 1 1 6  21 11 o 127.049 0.8411 161.482 2.1371  162.423 3.0431  160.566 3.0020  127.414 1.1942 126.683 1.1848 0.7302933      1.682250  
1 1 1 6  21 12 o 90.524  0.8649 81.195  1.3586  80.402  1.5666  83.600  2.7288  89.654  0.8737 91.395  1.4929 -1.740250      1.729721  
1 1 1 6  21 13 o 76.849  0.6894 59.252  1.0297  59.815  1.3132  58.354  1.6594  77.328  0.8491 76.370  1.0864 0.9578934      1.378865  
1 1 1 6  21 14 o 56.212  0.9031 31.181  0.9752  30.099  1.2102  33.185  1.6469  54.846  1.1033 57.577  1.4302 -2.731194      1.806255  
1 1 1 6  21 15 o 84.031  1.0275 70.690  1.7268  71.439  2.4529  69.953  2.4313  84.472  1.4519 83.589  1.4543 0.8832855      2.055019  
1 1 1 6  21 16 o 104.730 1.1109 109.579 2.3226  105.855 3.1689  113.902 3.4140  102.815 1.5411 106.645 1.6006 -3.830742      2.221901  
1 1 1 6  21 17 f 60.609  0.7888 36.768  0.9560  37.194  1.3464  36.335  1.3577  60.963  1.1043 60.254  1.1267 0.7091408      1.577591  
1 1 1 6  21 18 o 158.870 1.0760 252.856 3.3895  253.464 4.5105  252.067 5.1373  159.105 1.4175 158.635 1.6192 0.4699402      2.151999  
1 1 1 6  21 19 o 85.847  0.8908 70.394  1.2926  67.653  1.4626  80.169  2.7623  82.229  0.8894 89.465  1.5438 -7.235718      1.781617  
1 1 1 6  21 20 o 50.035  0.8689 24.976  0.8197  24.800  1.0023  25.332  1.4247  49.779  1.0067 50.291  1.4165 -0.5112000     1.737792  
1 1 1 6  21 21 o 106.419 1.2237 113.455 2.2995  113.393 2.6826  113.630 4.4649  106.421 1.2604 106.417 2.0978 0.3990173E-02  2.447313  
1 1 1 6  21 22 o 51.217  0.9476 25.646  0.9003  24.664  1.0767  27.926  1.6411  49.640  1.0845 52.794  1.5542 -3.154636      1.895235  
1 1 1 6  21 23 o 41.720  0.8577 17.462  0.6960  17.573  0.8879  17.286  1.1208  41.898  1.0596 41.541  1.3491 0.3576927      1.715463  
1 1 1 6  21 24 o 123.635 0.8931 153.560 2.1480  155.122 2.7437  151.087 3.4524  124.473 1.1021 122.798 1.4057 1.675690       1.786289  
1 1 1 6  21 25 o 15.281  1.9779 2.3732  0.5709  2.1628  0.7272  2.7111  0.9215  14.428  2.6165 16.133  2.9669 -1.704722      3.955863  
1 1 1 6  21 26 o 58.026  0.7966 33.721  0.8982  33.708  1.1420  33.742  1.4542  58.022  0.9841 58.029  1.2530 -0.6698608E-02 1.593273  
1 1 1 6  21 27 o 7.3300  2.2473 -0.3358 0.6473  0.3319  0.9138  -1.0082 0.9170  8.5427  3.4520 6.1172  2.8786 2.425581       4.494689  
1 1 1 6  21 28 o 38.569  0.9417 14.961  0.7098  15.105  0.9140  14.742  1.1267  38.817  1.1773 38.321  1.4701 0.4956627      1.883449  
1 1 1 6  21 29 o 46.950  0.8700 22.243  0.7978  22.754  1.0300  21.477  1.2615  47.644  1.0809 46.255  1.3636 1.389023       1.740051  
1 1 1 6  21 30 o 14.342  2.1388 2.1638  0.5870  2.0852  0.7653  2.2761  0.9151  14.062  2.8203 14.621  3.2162 -0.5588722     4.277676  
1 1 1 6  21 31 o 32.246  1.0032 10.477  0.6464  10.132  0.9242  10.808  0.9043  31.720  1.4568 32.772  1.3797 -1.052166      2.006484  
1 1 1 6  21 32 o 26.113  1.1709 6.8954  0.6114  6.7283  0.8609  7.0655  0.8685  25.791  1.6690 26.435  1.6428 -0.6431370     2.341844  
1 1 1 6  21 33 o 30.354  1.0854 9.3383  0.6562  9.5371  0.8943  9.1063  0.9659  30.722  1.4555 29.985  1.6106 0.7365952      2.170802  
1 1 1 6  21 34 f 34.900  1.0236 12.535  0.7027  13.618  0.9403  11.166  1.0574  36.686  1.2815 33.114  1.5965 3.572113       2.047270  
1 1 1 6  21 35 f 14.468  2.1317 2.3006  0.5910  2.4719  0.9143  2.1777  0.7746  14.866  3.1690 14.069  2.8521 0.7963152      4.263457  
1 1 1 6  21 36 o 19.753  1.6709 4.1057  0.6583  4.5356  0.9500  3.7087  0.9130  20.778  2.2860 18.727  2.4377 2.050972       3.341891  
1 1 1 6  21 37 o 7.6744  2.1660 0.3136  0.5344  0.8556  0.7657  -0.2009 0.7461  9.0530  3.2791 6.2957  2.8307 2.757293       4.331913  
1 1 1 6  21 38 f 8.0416  2.2394 0.5516  0.5369  0.3121  0.7544  0.7974  0.7642  7.3542  3.0719 8.7290  3.2594 -1.374728      4.478854  
1 1 1 6  21 39 o 9.1625  2.3258 0.9769  0.5490  1.1762  0.7733  0.7744  0.7794  9.8037  3.3152 8.5212  3.2628 1.282531       4.651519  
1 1 1 6  21 40 o 11.064  2.5682 1.2626  0.6544  0.5862  0.7819  2.8436  1.1954  7.9054  3.1937 14.223  4.0227 -6.317267      5.136328  
1 1 1 6  21 41 o 25.685  1.6397 7.6580  0.8110  8.5362  1.0667  6.4549  1.2486  27.968  1.9071 23.402  2.6678 4.566202       3.279331  
1 1 1 6  21 42 o 9.0096  2.5338 1.0447  0.6521  1.5655  1.1248  0.7810  0.8003  9.9664  3.8963 8.0529  3.2402 1.913548       5.067546  
1 1 1 6  22 0  o 116.492 1.1197 135.766 2.6081  135.766 2.6081  135.766 2.6081  116.492 1.1197 116.492 1.1197 -0.000000      0.000000  
1 1 1 6  22 1  o 59.662  0.6517 35.604  0.7776  35.873  1.0996  35.336  1.0999  59.887  0.9181 59.436  0.9252 0.4503212      1.303440  
1 1 1 6  22 2  o 65.723  0.6542 43.204  0.8598  42.788  1.2127  43.625  1.2194  65.405  0.9271 66.040  0.9232 -0.6359787     1.308332  
1 1 1 6  22 3  o 163.167 1.0026 266.356 3.2712  264.228 4.5772  268.577 4.6767  162.502 1.4084 163.832 1.4273 -1.330399      2.005138  
1 1 1 6  22 4  o 103.688 0.8654 107.508 1.7940  105.604 2.4966  109.540 2.5795  102.740 1.2150 104.636 1.2326 -1.896072      1.730767  
1 1 1 6  22 5  o 59.521  0.7599 35.329  0.9032  33.230  1.2375  37.722  1.3213  57.635  1.0736 61.407  1.0759 -3.772041      1.519880  
1 1 1 6  22 6  o 36.941  0.8191 13.715  0.5994  13.163  0.9022  14.151  0.8019  36.271  1.2437 37.610  1.0661 -1.338867      1.638110  
1 1 1 6  22 7  o 55.014  0.6607 30.246  0.7266  29.224  1.0094  31.344  1.0466  54.051  0.9337 55.977  0.9349 -1.926086      1.321311  
1 1 1 6  22 8  o 17.613  1.3094 3.1065  0.4611  3.2042  0.6524  3.0090  0.6517  17.890  1.8234 17.336  1.8796 0.5539684      2.618704  
1 1 1 6  22 9  o 38.557  0.7570 14.858  0.5832  15.744  0.8381  14.027  0.8122  39.670  1.0563 37.444  1.0846 2.225510       1.513942  
1 1 1 6  22 10 o 130.627 0.8592 170.607 2.2433  174.141 3.2439  167.368 3.1056  131.922 1.2295 129.333 1.2006 2.588745       1.718470  
1 1 1 6  22 11 o 235.395 1.3757 555.022 6.4760  551.737 9.0817  558.421 9.2371  234.689 1.9348 236.102 1.9562 -1.412903      2.751395  
1 1 1 6  22 12 o 107.965 0.7740 116.634 1.6713  116.348 2.3513  116.926 2.3761  107.832 1.0903 108.098 1.0990 -0.2666016     1.548096  
1 1 1 6  22 13 o 64.512  0.7681 41.645  0.9910  41.643  1.4034  41.648  1.3996  64.510  1.0878 64.514  1.0847 -0.4615784E-02 1.536160  
1 1 1 6  22 14 o 41.212  0.9606 17.065  0.7314  17.167  0.8809  16.840  1.3123  41.419  1.0634 41.006  1.6001 0.4133453      1.921220  
1 1 1 6  22 15 o 90.469  0.9137 80.603  1.5072  78.771  1.7849  85.156  2.8137  88.725  1.0058 92.213  1.5257 -3.488029      1.827389  
1 1 1 6  22 16 f 91.586  0.8941 82.052  1.4122  80.262  1.6188  87.753  2.8888  89.566  0.9037 93.606  1.5431 -4.040169      1.788203  
1 1 1 6  22 17 o 31.634  0.9075 9.6922  0.5570  8.7789  0.6945  11.339  0.9325  29.616  1.1725 33.652  1.3855 -4.036299      1.815041  
1 1 1 6  22 18 o 61.259  0.7758 37.437  0.9471  36.192  1.2777  38.956  1.4109  60.134  1.0624 62.385  1.1308 -2.250813      1.551556  
1 1 1 6  22 19 o 57.313  1.1267 31.785  1.2147  29.782  1.4644  36.203  2.1751  54.534  1.3426 60.091  1.8098 -5.556248      2.253464  
1 1 1 6  22 20 f 138.850 1.7683 193.634 4.9090  190.844 6.8427  196.593 7.0466  137.824 2.4824 139.875 2.5189 -2.050980      3.536532  
1 1 1 6  22 21 o 83.294  1.0320 69.372  1.7169  72.052  2.5076  67.007  2.3555  84.803  1.4785 81.784  1.4401 3.018906       2.063921  
1 1 1 6  22 22 o 99.143  0.8941 98.342  1.7717  100.860 2.5650  96.045  2.4500  100.354 1.2780 97.932  1.2509 2.421501       1.788255  
1 1 1 6  22 23 o 57.056  0.8190 32.703  0.9305  33.894  1.2724  31.333  1.3643  58.181  1.0934 55.931  1.2196 2.249832       1.637985  
1 1 1 6  22 24 o 74.525  0.7694 55.528  1.1118  55.262  1.4074  55.969  1.8133  74.301  0.9471 74.750  1.2129 -0.4493408     1.538882  
1 1 1 6  22 25 o 35.999  1.0256 12.928  0.7340  12.412  0.9778  13.594  1.1110  35.184  1.3895 36.814  1.5089 -1.629539      2.051235  
1 1 1 6  22 26 f 89.194  0.8890 79.722  1.5854  78.384  2.2126  81.133  2.2728  88.426  1.2511 89.961  1.2632 -1.534813      1.777936  
1 1 1 6  22 27 o 28.292  1.3100 8.0547  0.7412  8.0820  1.0529  8.0278  1.0436  28.339  1.8577 28.245  1.8475 0.9421158E-01  2.619935  
1 1 1 6  22 28 o 62.261  0.7954 38.796  0.9648  38.561  1.2306  39.170  1.5543  62.035  0.9919 62.487  1.2437 -0.4523392     1.590807  
1 1 1 6  22 29 o 21.691  1.4329 4.6925  0.6109  4.4435  0.7852  5.0743  0.9723  20.987  1.8707 22.394  2.1710 -1.406361      2.865754  
1 1 1 6  22 30 o 44.778  0.8699 20.210  0.7626  20.449  0.9859  19.853  1.2031  45.132  1.0922 44.423  1.3542 0.7094765      1.739762  
1 1 1 6  22 31 o 40.328  0.9211 16.380  0.7280  16.394  0.9406  16.358  1.1498  40.379  1.1647 40.278  1.4273 0.1008034      1.842217  
1 1 1 6  22 32 o 10.227  2.2440 1.0642  0.5354  0.5601  0.7624  1.5546  0.7520  8.4835  3.2332 11.970  3.1126 -3.486488      4.487935  
1 1 1 6  22 33 o 38.857  0.8832 15.250  0.6860  15.917  0.9839  14.619  0.9570  39.686  1.2396 38.028  1.2583 1.657749       1.766327  
1 1 1 6  22 34 o 25.034  1.2465 6.2954  0.6177  5.4137  0.8090  7.5277  0.9565  22.976  1.7605 27.092  1.7652 -4.115328      2.493097  
1 1 1 6  22 35 o 23.384  1.4431 5.7204  0.6699  5.0891  0.9650  6.3075  0.9306  22.065  2.1869 24.703  1.8836 -2.638134      2.886240  
1 1 1 6  22 36 o 6.3999  2.0477 -0.2909 0.5622  -0.3923 0.7577  -0.1666 0.8387  6.0304  2.7623 6.7695  3.0236 -0.7390499     4.095446  
1 1 1 6  22 37 o 9.4536  2.1947 0.9147  0.5394  1.6917  0.7758  0.1878  0.7504  11.864  3.1970 7.0432  3.0078 4.820740       4.389480  
1 1 1 6  22 38 o 11.246  2.3044 1.5652  0.5495  1.6726  0.7695  1.4533  0.7850  11.664  3.2023 10.828  3.3146 0.8366842      4.608863  
1 1 1 6  22 39 o 8.6627  2.3570 0.7715  0.6312  1.2504  0.7868  -0.0937 1.0574  10.011  3.3441 7.3145  3.3225 2.696400       4.714025  
1 1 1 6  22 40 o 7.1837  2.2991 0.0187  0.6960  -0.2193 0.8984  0.3759  1.1006  6.4588  2.9787 7.9087  3.5030 -1.449889      4.598205  
1 1 1 6  22 41 o 11.126  2.0887 1.6658  0.6253  0.0030  0.9351  3.0109  0.8410  6.7562  3.0839 15.496  2.8178 -8.739346      4.177381  
1 1 1 6  22 42 f 15.756  2.3111 3.1890  0.6749  4.5540  1.1880  2.5385  0.8201  17.858  3.4494 13.655  3.0769 4.202962       4.622275  
1 1 1 6  23 0  o 153.939 1.3602 237.105 4.1870  237.105 4.1870  237.105 4.1870  153.939 1.3602 153.939 1.3602 0.000000       0.000000  
1 1 1 6  23 1  o 197.059 1.2740 388.102 4.9499  384.875 6.4647  392.675 7.6953  196.089 1.6484 198.030 1.9430 -1.940628      2.548013  
1 1 1 6  23 2  o 209.001 1.4311 437.221 5.9789  431.074 8.2973  443.860 8.6230  207.477 1.9996 210.524 2.0480 -3.047226      2.862253  
1 1 1 6  23 3  o 128.561 0.9860 165.393 2.5351  165.042 3.5784  165.747 3.5921  128.424 1.3932 128.698 1.3955 -0.2736969     1.971927  
1 1 1 6  23 4  o 72.000  0.7752 51.849  1.1160  51.319  1.5575  52.409  1.5999  71.622  1.0873 72.378  1.1052 -0.7563858     1.550425  
1 1 1 6  23 5  f 93.664  0.7149 87.761  1.3392  87.346  1.8884  88.181  1.8994  93.441  1.0105 93.886  1.0115 -0.4451675     1.429777  
1 1 1 6  23 6  o 83.168  0.7376 69.337  1.2201  70.582  1.6491  67.832  1.8135  83.997  0.9816 82.340  1.1012 1.657043       1.475223  
1 1 1 6  23 7  o 179.162 1.0863 321.309 3.8922  322.476 5.5269  320.161 5.4823  179.484 1.5397 178.839 1.5327 0.6445618      2.172515  
1 1 1 6  23 8  o 92.882  0.7181 86.290  1.3337  87.416  1.9089  85.215  1.8642  93.474  1.0211 92.290  1.0100 1.183945       1.436208  
1 1 1 6  23 9  o 72.345  0.6713 52.360  0.9712  52.206  1.3658  52.518  1.3814  72.237  0.9454 72.452  0.9533 -0.2154160     1.342576  
1 1 1 6  23 10 o 76.457  0.6846 58.481  1.0468  57.902  1.4715  59.074  1.4895  76.074  0.9672 76.840  0.9692 -0.7659988     1.369209  
1 1 1 6  23 11 o 106.781 0.8458 114.315 1.7900  112.586 2.7101  115.653 2.3840  106.057 1.2776 107.504 1.1088 -1.447128      1.691675  
1 1 1 6  23 12 o 41.433  0.9390 17.189  0.7771  17.276  1.0732  17.093  1.1266  41.544  1.2917 41.322  1.3632 0.2227211      1.877983  
1 1 1 6  23 13 o 17.987  1.7071 3.2515  0.6132  3.3616  0.8548  3.1347  0.8803  18.303  2.3351 17.671  2.4908 0.6323833      3.414163  
1 1 1 6  23 14 o 120.968 0.9992 146.391 2.1477  146.242 2.5141  146.794 4.1315  120.889 1.0398 121.047 1.7066 -0.1574020     1.998418  
1 1 1 6  23 15 o 89.290  0.7403 79.775  1.2772  79.752  1.6101  79.813  2.0974  89.281  0.9017 89.299  1.1744 -0.1782990E-01 1.480618  
1 1 1 6  23 16 f 73.682  0.7379 54.542  1.0745  55.769  1.4233  52.915  1.6382  74.654  0.9533 72.709  1.1266 1.944862       1.475779  
1 1 1 6  23 17 o 10.449  2.5657 0.6295  0.5763  0.3096  0.6493  1.8176  1.2513  7.4644  2.9486 13.433  4.1997 -5.968548      5.131448  
1 1 1 6  23 18 o 78.181  1.0677 62.406  1.5100  64.079  1.8007  58.444  2.7714  80.010  1.1253 76.352  1.8148 3.657944       2.135413  
1 1 1 6  23 19 o 59.273  1.0148 35.162  1.2030  35.162  1.2030  ?       ?       59.273  1.0148 ?       ?      ?              ?         
1 1 1 6  23 20 o 96.582  0.8253 93.368  1.5759  93.186  2.0764  93.615  2.4201  96.481  1.0760 96.684  1.2516 -0.2031479     1.650533  
1 1 1 6  23 21 o 39.375  0.8919 15.534  0.6806  15.557  0.8622  15.496  1.1085  39.421  1.0936 39.329  1.4093 0.9218216E-01  1.783853  
1 1 1 6  23 22 o 15.078  1.9327 2.3147  0.5563  2.2491  0.7103  2.4189  0.8947  14.948  2.3759 15.208  3.0490 -0.2599573     3.865362  
1 1 1 6  23 23 o 86.209  0.7836 74.375  1.3151  74.215  1.6767  74.631  2.1201  86.102  0.9737 86.316  1.2281 -0.2138977     1.567260  
1 1 1 6  23 24 o 38.880  0.9675 15.050  0.7450  14.437  0.9787  15.896  1.1488  37.951  1.2894 39.810  1.4428 -1.859001      1.935038  
1 1 1 6  23 25 o 25.515  1.3861 6.5575  0.7058  7.0724  1.0007  6.0479  0.9956  26.518  1.8869 24.512  2.0309 2.006741       2.772151  
1 1 1 6  23 26 o 22.723  1.5703 5.2359  0.7031  4.1502  0.9793  6.3914  1.0103  20.260  2.4167 25.186  2.0056 -4.925249      3.140535  
1 1 1 6  23 27 o 64.237  0.8845 41.341  1.1355  43.028  1.6433  39.799  1.5709  65.489  1.2546 62.986  1.2470 2.503525       1.768959  
1 1 1 6  23 28 o 13.305  2.4129 1.8791  0.6681  2.5955  0.9542  1.1900  0.9359  15.646  3.1601 10.965  3.6471 4.681026       4.825710  
1 1 1 6  23 29 f 10.416  2.4922 1.0643  0.6158  1.0454  0.8311  1.0873  0.9169  10.271  3.4369 10.561  3.6099 -0.2898369     4.984369  
1 1 1 6  23 30 o 67.469  0.8045 45.560  1.0604  44.839  1.3563  46.694  1.7009  66.822  1.0148 68.117  1.2485 -1.295517      1.608955  
1 1 1 6  23 31 o 31.029  1.0960 9.7978  0.6655  10.045  0.8634  9.4353  1.0448  31.553  1.3681 30.504  1.7125 1.049742       2.191946  
1 1 1 6  23 32 o 8.6917  2.3223 0.6346  0.5436  0.6092  0.6981  0.6737  0.8662  8.3698  3.1173 9.0137  3.4431 -0.6438742     4.644619  
1 1 1 6  23 33 o 17.973  1.5520 3.3579  0.5573  3.1656  0.7845  3.5539  0.7918  17.437  2.2495 18.510  2.1389 -1.073595      3.104001  
1 1 1 6  23 34 o 14.751  2.0443 2.3975  0.5820  2.2933  0.9010  2.4720  0.7625  14.219  3.2396 15.284  2.4944 -1.064551      4.088650  
1 1 1 6  23 35 o 13.038  2.3868 1.9869  0.6284  1.8717  0.8919  2.1004  0.8855  12.633  3.4387 13.442  3.3111 -0.8094540     4.773696  
1 1 1 6  23 36 o 21.488  1.3562 4.8803  0.5823  5.1521  0.8288  4.6154  0.8182  22.105  1.8748 20.871  1.9601 1.233177       2.712368  
1 1 1 6  23 37 o 17.690  1.6163 3.4096  0.5718  3.3603  0.8074  3.4593  0.8099  17.553  2.3000 17.828  2.2715 -0.2748775     3.232644  
1 1 1 6  23 38 o 24.295  1.7603 6.2574  0.8553  6.2574  0.8553  ?       ?       24.295  1.7603 ?       ?      ?              ?         
1 1 1 6  23 39 o 10.423  2.6217 1.5094  0.6723  1.4653  0.8365  1.5898  1.1297  10.389  3.4481 10.456  3.9501 -0.6721592E-01 5.243312  
1 1 1 6  23 40 o 8.7753  2.3995 0.8882  0.6509  1.5826  0.9142  0.1744  0.9268  10.471  3.6031 7.0798  3.1700 3.390906       4.799028  
1 1 1 6  23 41 o 14.316  2.4022 2.5522  0.6680  4.5541  1.1881  1.6268  0.8078  18.084  3.4097 10.549  3.3847 7.534428       4.804387  
1 1 1 6  24 0  o 138.870 1.8454 193.106 5.1235  193.106 5.1235  193.106 5.1235  138.870 1.8454 138.870 1.8454 -0.000000      0.000000  
1 1 1 6  24 1  o 63.020  1.0303 39.729  1.2981  40.726  1.8669  38.797  1.8061  63.784  1.4635 62.256  1.4506 1.528526       2.060556  
1 1 1 6  24 2  f 99.005  0.9910 98.200  1.9186  97.697  3.0481  98.530  2.4692  98.785  1.5428 99.225  1.2442 -0.4400330     1.982001  
1 1 1 6  24 3  o 88.712  0.7749 78.684  1.3559  79.116  2.1017  78.377  1.7746  88.916  1.1819 88.509  1.0025 0.4076004      1.549775  
1 1 1 6  24 4  o 53.398  0.7982 28.416  0.8505  30.346  1.2545  26.774  1.1571  55.069  1.1390 51.727  1.1185 3.342354       1.596336  
1 1 1 6  24 5  o 78.791  0.7499 61.970  1.1619  62.920  1.8237  61.321  1.5075  79.294  1.1499 78.289  0.9628 1.005630       1.499781  
1 1 1 6  24 6  o 130.279 0.9373 169.746 2.4102  170.780 3.7275  169.003 3.1594  130.609 1.4270 129.948 1.2157 0.6612549      1.874581  
1 1 1 6  24 7  o 18.238  1.5327 3.4861  0.5341  2.6165  0.8153  4.1397  0.7068  16.147  2.5247 20.329  1.7384 -4.182392      3.065321  
1 1 1 6  24 8  o 122.616 0.9802 150.388 2.4018  147.529 3.3201  153.526 3.4787  121.396 1.3675 123.835 1.4046 -2.439110      1.960304  
1 1 1 6  24 9  o 101.358 0.8944 102.832 1.8130  103.631 2.5674  102.036 2.5606  101.751 1.2616 100.965 1.2681 0.7865448      1.788742  
1 1 1 6  24 10 o 151.512 1.1265 229.906 3.4132  228.958 4.7889  230.884 4.8660  151.196 1.5837 151.828 1.6025 -0.6317291     2.252994  
1 1 1 6  24 11 o 121.464 0.9803 147.649 2.3808  150.552 3.4164  144.909 3.3196  122.624 1.3930 120.305 1.3797 2.318665       1.960631  
1 1 1 6  24 12 o 54.180  0.7997 29.126  0.8429  28.331  1.0671  30.444  1.3742  53.210  1.0027 55.149  1.2459 -1.938732      1.599334  
1 1 1 6  24 13 o 80.137  0.7072 64.259  1.1334  64.930  1.6092  63.599  1.5968  80.552  0.9988 79.723  1.0015 0.8298798      1.414420  
1 1 1 6  24 14 f 38.678  0.9081 14.979  0.7024  15.073  0.9887  14.883  0.9981  38.801  1.2740 38.555  1.2944 0.2459641      1.816224  
1 1 1 6  24 15 o 71.498  0.8305 50.938  1.1133  50.500  1.3532  51.856  1.9584  71.037  0.9525 71.958  1.3608 -0.9209900     1.660992  
1 1 1 6  24 16 f 25.789  1.5471 6.5590  0.7184  6.4132  0.8436  6.9434  1.3700  25.297  1.6674 26.282  2.6065 -0.9844208     3.094180  
1 1 1 6  24 17 o 81.166  1.0515 66.446  1.4481  66.855  1.6587  65.133  2.9693  81.733  1.0147 80.599  1.8420 1.133324       2.102993  
1 1 1 6  24 18 f 26.239  1.3484 7.0663  0.6689  7.4355  0.8336  6.3985  1.1210  27.239  1.5301 25.239  2.2207 2.000395       2.696775  
1 1 1 6  24 19 o 151.674 1.0056 231.272 2.9725  234.101 3.8112  226.880 4.7495  152.895 1.2464 150.454 1.5784 2.441086       2.011159  
1 1 1 6  24 20 o 38.752  0.8913 15.085  0.6712  15.225  0.8558  14.860  1.0819  38.995  1.0973 38.509  1.4047 0.4857635      1.782503  
1 1 1 6  24 21 o 17.373  1.8303 3.0303  0.6130  2.4144  0.8154  3.8312  0.9298  15.236  2.7789 19.510  2.3829 -4.274029      3.660695  
1 1 1 6  24 22 o 47.328  0.8262 22.538  0.7586  22.866  0.9658  22.010  1.2255  47.789  1.0105 46.866  1.3074 0.9231453      1.652397  
1 1 1 6  24 23 o 22.877  1.3478 5.3547  0.5958  5.6625  0.7637  4.8762  0.9521  23.749  1.6079 22.004  2.1636 1.745361       2.695647  
1 1 1 6  24 24 o 46.938  0.8545 22.014  0.7801  21.784  0.9912  22.390  1.2645  46.629  1.0628 47.247  1.3382 -0.6185265     1.708908  
1 1 1 6  24 25 o 35.364  1.1030 12.566  0.7800  12.780  1.1054  12.354  1.1010  35.665  1.5496 35.063  1.5700 0.6022034      2.205959  
1 1 1 6  24 26 o 30.483  1.0933 9.0025  0.6501  7.9179  0.8168  10.877  1.0739  28.077  1.4546 32.889  1.6326 -4.812170      2.186609  
1 1 1 6  24 27 o 37.468  0.9536 13.997  0.6990  13.592  0.8937  14.635  1.1219  36.793  1.2145 38.143  1.4706 -1.349747      1.907290  
1 1 1 6  24 28 f 59.439  0.8070 35.727  0.9392  36.740  1.2201  34.254  1.4713  60.509  1.0082 58.369  1.2603 2.139156       1.613973  
1 1 1 6  24 29 o 24.266  1.3472 5.9736  0.6496  5.9464  0.8702  6.0077  0.9765  24.224  1.7961 24.308  2.0085 -0.8440971E-01 2.694397  
1 1 1 6  24 30 o 32.278  1.0970 10.379  0.7027  9.1666  0.9278  12.010  1.0761  30.104  1.5411 34.453  1.5616 -4.349289      2.193976  
1 1 1 6  24 31 o 32.616  1.1603 10.801  0.7550  11.911  1.0978  9.8051  1.0401  34.214  1.6043 31.018  1.6767 3.196703       2.320548  
1 1 1 6  24 32 o 10.340  2.4860 1.1342  0.6165  1.0264  0.8698  1.2431  0.8739  9.9878  3.5070 10.693  3.5243 -0.7053251     4.971906  
1 1 1 6  24 33 f 8.7810  2.4000 0.6206  0.5824  0.8591  0.9557  0.4797  0.7346  9.5859  3.6297 7.9760  3.1408 1.609826       4.799914  
1 1 1 6  24 34 o 9.9934  2.6693 1.0241  0.7232  0.3169  1.4088  1.2772  0.8427  9.3763  4.0649 10.610  3.4609 -1.234076      5.338599  
1 1 1 6  24 35 o 22.962  1.5206 5.5886  0.6870  7.0810  1.0217  4.3574  0.9280  25.852  1.9762 20.073  2.3117 5.778961       3.041239  
1 1 1 6  24 36 o 20.522  1.5276 4.4320  0.6193  5.2624  0.9724  3.8654  0.8033  22.073  2.2027 18.971  2.1171 3.101606       3.055153  
1 1 1 6  24 37 o 18.705  1.9765 4.1020  0.6995  5.0008  0.9796  3.1670  0.9992  21.304  2.2992 16.107  3.2155 5.197477       3.952965  
1 1 1 6  24 38 f 14.341  2.8954 2.7481  0.7462  2.5240  0.8276  3.7230  1.7259  14.234  3.0008 14.449  4.9527 -0.2150240     5.790886  
1 1 1 6  24 39 o 5.9137  1.9803 -0.6823 0.6383  -1.2260 0.8981  -0.1274 0.9073  5.2314  2.5600 6.5960  3.0220 -1.364536      3.960525  
1 1 1 6  24 40 o 29.258  1.1534 9.2883  0.6749  9.1624  0.9547  9.4142  0.9542  29.042  1.6436 29.473  1.6187 -0.4315701     2.306862  
1 1 1 6  25 0  f 79.591  1.1231 63.408  1.7870  63.408  1.7870  63.408  1.7870  79.591  1.1231 79.591  1.1231 0.000000       0.000000  
1 1 1 6  25 1  o 109.224 0.8478 119.117 1.8233  117.817 2.3726  120.991 2.8496  108.506 1.0933 109.942 1.2960 -1.436516      1.695519  
1 1 1 6  25 2  o 77.217  0.8107 59.669  1.2519  59.564  1.7620  59.776  1.7790  77.148  1.1420 77.285  1.1509 -0.1370926     1.621363  
1 1 1 6  25 3  o 112.862 0.9280 127.473 2.0943  126.021 2.9245  129.000 3.0004  112.203 1.3032 113.520 1.3215 -1.316742      1.856023  
1 1 1 6  25 4  o 77.801  0.8207 60.558  1.2767  61.804  1.8259  59.365  1.7859  78.584  1.1618 77.018  1.1594 1.565857       1.641311  
1 1 1 6  25 5  o 138.687 1.0541 192.600 2.9237  192.525 4.1222  192.676 4.1473  138.660 1.4865 138.713 1.4949 -0.5314636E-01 2.108171  
1 1 1 6  25 6  o 170.984 1.2288 292.847 4.2009  290.360 5.8664  295.465 6.0185  170.242 1.7230 171.727 1.7524 -1.484604      2.457511  
1 1 1 6  25 7  o 59.502  0.9269 34.999  1.0710  33.671  1.3492  37.262  1.7612  58.002  1.1631 61.003  1.4435 -3.000916      1.853762  
1 1 1 6  25 8  o 87.843  0.8530 77.160  1.4973  75.543  2.0665  78.947  2.1724  86.877  1.1893 88.810  1.2231 -1.932991      1.706001  
1 1 1 6  25 9  o 98.901  0.8297 97.885  1.6151  97.824  2.1048  97.973  2.5188  98.871  1.0644 98.930  1.2730 -0.5988312E-01 1.659394  
1 1 1 6  25 10 o 65.748  0.7801 43.091  1.0049  42.427  1.2918  44.107  1.5990  65.115  0.9920 66.382  1.2044 -1.266586      1.560277  
1 1 1 6  25 11 o 93.486  0.7427 87.427  1.3882  88.934  1.9942  86.010  1.9336  94.267  1.0577 92.705  1.0429 1.561714       1.485395  
1 1 1 6  25 12 o 138.312 1.0406 191.433 2.8755  187.654 3.9613  195.642 4.1806  136.874 1.4471 139.750 1.4958 -2.875244      2.081174  
1 1 1 6  25 13 o 16.818  1.9422 2.8518  0.6225  2.7289  0.7899  3.0534  1.0112  16.482  2.3962 17.154  3.0572 -0.6721821     3.884329  
1 1 1 6  25 14 o 95.988  1.0385 92.264  1.9932  91.174  2.7834  93.412  2.8555  95.407  1.4587 96.569  1.4785 -1.162109      2.076928  
1 1 1 6  25 15 o 74.459  1.0569 57.191  1.4863  61.151  1.8598  50.192  2.4726  78.156  1.1898 70.762  1.7471 7.394249       2.113782  
1 1 1 6  25 16 o 84.746  1.0264 71.887  1.7396  71.887  1.7396  ?       ?       84.746  1.0264 ?       ?      ?              ?         
1 1 1 6  25 17 o 18.650  1.5513 3.6155  0.5505  3.9684  0.7012  3.0482  0.8890  19.892  1.7624 17.407  2.5536 2.485579       3.102674  
1 1 1 6  25 18 o 88.094  0.7679 77.830  1.3128  78.257  1.6685  77.137  2.1272  88.424  0.9435 87.764  1.2119 0.6601715      1.535844  
1 1 1 6  25 19 o 12.052  2.1415 1.2881  0.5409  0.5678  0.6751  2.5790  0.9038  8.3801  3.0747 15.725  2.9818 -7.344618      4.283092  
1 1 1 6  25 20 o 75.125  0.7578 56.664  1.1073  57.178  1.4137  55.849  1.7810  75.579  0.9353 74.672  1.1926 0.9065247      1.515565  
1 1 1 6  25 21 o 75.707  0.7671 57.900  1.1337  59.815  1.4665  55.055  1.7873  77.291  0.9487 74.122  1.2057 3.168457       1.534136  
1 1 1 6  25 22 o 12.277  2.3567 1.5859  0.5887  1.6191  0.7690  1.5388  0.9149  12.390  3.1063 12.164  3.5450 0.2255192      4.713402  
1 1 1 6  25 23 o 101.334 0.8251 103.224 1.6270  104.207 2.0790  101.671 2.6134  101.987 1.0192 100.681 1.2979 1.306747       1.650247  
1 1 1 6  25 24 o 44.130  1.0661 19.146  0.9270  17.276  1.1927  21.997  1.4731  41.477  1.4378 46.783  1.5744 -5.305496      2.132110  
1 1 1 6  25 25 o 23.694  1.3855 5.7327  0.6442  6.0987  0.8506  5.2402  0.9867  24.614  1.7279 22.774  2.1663 1.840731       2.770972  
1 1 1 6  25 26 o 26.442  1.2134 6.7672  0.6286  5.5156  0.8008  8.7761  1.0145  23.386  1.7122 29.498  1.7197 -6.112020      2.426701  
1 1 1 6  25 27 o 54.534  0.8193 29.691  0.8707  29.057  1.1070  30.719  1.4098  53.804  1.0287 55.265  1.2755 -1.461040      1.638667  
1 1 1 6  25 28 o 16.427  1.8592 2.8857  0.5724  3.1247  0.7379  2.5248  0.9069  17.512  2.1069 15.342  3.0640 2.170506       3.718491  
1 1 1 6  25 29 o 16.401  1.8661 2.9072  0.5708  3.1911  0.7353  2.4770  0.9053  17.673  2.0805 15.130  3.0985 2.542312       3.732124  
1 1 1 6  25 30 o 7.2440  2.1712 0.1243  0.5379  0.1861  0.6921  0.0300  0.8548  7.0996  2.9524 7.3883  3.1841 -0.2886367     4.342303  
1 1 1 6  25 31 o 11.646  2.3033 1.4209  0.5498  1.0669  0.6918  2.0278  0.9060  9.9160  3.1274 13.377  3.3824 -3.460824      4.606650  
1 1 1 6  25 32 o 27.117  1.1711 7.5093  0.6192  7.3955  0.7898  7.6908  0.9974  26.925  1.4668 27.310  1.8261 -0.3845100     2.342224  
1 1 1 6  25 33 o 34.622  1.0728 12.342  0.7374  12.788  0.9964  11.802  1.0964  35.375  1.4083 33.869  1.6187 1.506271       2.145567  
1 1 1 6  25 34 o 14.149  2.1935 2.4166  0.6440  1.2364  0.9163  3.5684  0.9053  10.248  3.5995 18.049  2.5077 -7.801228      4.386911  
1 1 1 6  25 35 o 18.655  1.5198 3.7421  0.5670  3.8140  0.8031  3.6706  0.8006  18.845  2.1306 18.465  2.1678 0.3801613      3.039582  
1 1 1 6  25 36 o 15.029  2.1250 2.6019  0.6233  1.9595  0.8142  3.5110  0.9687  12.567  3.2240 17.490  2.7692 -4.922987      4.250000  
1 1 1 6  25 37 o 11.943  2.4565 2.0213  0.7040  2.7831  0.9177  0.9322  1.0973  14.825  3.1867 9.0603  3.7395 5.764686       4.913097  
1 1 1 6  25 38 o 24.074  1.6774 6.5754  0.7965  6.9918  1.2444  6.2863  1.0367  24.491  2.5405 23.657  2.1912 0.8337746      3.354892  
1 1 1 6  25 39 o 12.397  2.9085 2.1760  0.7281  3.5876  1.5852  1.7986  0.8197  13.555  4.7367 11.238  3.3765 2.316461       5.816985  
1 1 1 6  26 0  o 72.032  1.1180 51.945  1.6097  51.945  1.6097  51.945  1.6097  72.032  1.1180 72.032  1.1180 0.000000       0.000000  
1 1 1 6  26 1  o 157.698 0.9914 248.995 3.1267  249.557 4.4313  248.437 4.4125  157.875 1.4034 157.521 1.4006 0.3542480      1.982748  
1 1 1 6  26 2  o 37.932  0.7995 14.402  0.6065  14.537  0.8545  14.264  0.8609  38.113  1.1210 37.752  1.1403 0.3604012      1.598977  
1 1 1 6  26 3  o 68.173  0.6868 46.494  0.9363  47.050  1.3364  45.958  1.3121  68.573  0.9745 67.773  0.9680 0.7999802      1.373544  
1 1 1 6  26 4  o 26.368  1.0073 6.9493  0.5296  6.2211  0.7331  7.7442  0.7659  24.925  1.4706 27.812  1.3770 -2.886675      2.014648  
1 1 1 6  26 5  o 64.769  0.6905 41.938  0.8939  40.961  1.2378  43.003  1.2923  63.982  0.9673 65.556  0.9856 -1.574551      1.381005  
1 1 1 6  26 6  o 113.254 0.8047 128.364 1.8225  127.441 2.5593  129.314 2.5960  112.841 1.1340 113.667 1.1420 -0.8256149     1.609357  
1 1 1 6  26 7  o 138.804 0.9100 192.890 2.5263  192.644 3.5625  193.139 3.5830  138.715 1.2841 138.892 1.2898 -0.1772766     1.820043  
1 1 1 6  26 8  o 74.584  0.7487 55.821  1.1136  53.243  1.6143  58.162  1.5382  72.934  1.1067 76.235  1.0088 -3.300583      1.497486  
1 1 1 6  26 9  o 61.057  0.8803 37.602  1.0645  39.751  1.4354  34.974  1.5869  63.016  1.1389 59.097  1.3426 3.919540       1.760613  
1 1 1 6  26 10 o 104.041 0.9836 107.585 1.9912  104.951 2.5237  111.930 3.2411  102.384 1.2324 105.699 1.5332 -3.314812      1.967136  
1 1 1 6  26 11 f 143.327 1.2986 205.644 3.7173  211.610 5.4306  200.385 5.0990  145.273 1.8691 141.381 1.8033 3.892258       2.597199  
1 1 1 6  26 12 o 108.108 1.0998 115.970 2.3580  109.017 3.1046  125.450 3.6251  104.324 1.4880 111.893 1.6199 -7.569443      2.199576  
1 1 1 6  26 13 o 12.978  2.3098 1.7658  0.5990  1.7737  0.8283  1.7572  0.8673  13.006  3.2017 12.951  3.3303 0.5447960E-01  4.619686  
1 1 1 6  26 14 o 57.463  0.7945 33.125  0.9102  32.115  1.3292  34.016  1.2490  56.634  1.1735 58.292  1.0713 -1.657982      1.588951  
1 1 1 6  26 15 f 99.472  0.7805 98.962  1.5518  96.551  2.1478  101.594 2.2445  98.207  1.0935 100.737 1.1140 -2.529961      1.561060  
1 1 1 6  26 16 o 78.029  0.7463 61.125  1.1303  61.680  1.4383  60.228  1.8277  78.504  0.9161 77.553  1.1783 0.9508591      1.492545  
1 1 1 6  26 17 o 46.892  0.8126 21.862  0.7350  21.428  0.9202  22.626  1.2216  46.264  0.9945 47.521  1.2854 -1.257053      1.625164  
1 1 1 6  26 18 o 68.476  0.7516 46.921  0.9955  46.840  1.2564  47.058  1.6316  68.408  0.9184 68.545  1.1902 -0.1370850     1.503275  
1 1 1 6  26 19 o 46.164  0.9231 20.854  0.7822  20.127  0.9285  22.631  1.4520  44.831  1.0355 47.498  1.5285 -2.666550      1.846268  
1 1 1 6  26 20 o 64.970  0.7661 42.734  0.9717  44.527  1.2602  40.106  1.5259  66.683  0.9449 63.258  1.2061 3.424374       1.532173  
1 1 1 6  26 21 o 66.915  0.7711 44.898  1.0027  45.004  1.2762  44.727  1.6208  67.034  0.9519 66.796  1.2133 0.2380066      1.542130  
1 1 1 6  26 22 o 66.174  0.8912 43.616  1.0683  43.201  1.2634  44.656  2.0012  65.668  0.9620 66.679  1.5006 -1.011238      1.782463  
1 1 1 6  26 23 o 42.125  0.9942 17.828  0.8371  17.277  1.1901  18.368  1.1778  41.477  1.4346 42.774  1.3768 -1.296726      1.988374  
1 1 1 6  26 24 o 46.292  0.9646 21.504  0.8925  22.194  1.2914  20.874  1.2349  47.000  1.3739 45.584  1.3545 1.415596       1.929295  
1 1 1 6  26 25 o 51.105  0.8283 26.255  0.8251  26.343  1.0558  26.116  1.3224  51.240  1.0302 50.969  1.2972 0.2708206      1.656537  
1 1 1 6  26 26 o 14.138  2.0233 2.3998  0.5706  3.5439  0.7474  0.8006  0.8836  18.685  2.0000 9.5913  3.5178 9.093342       4.046594  
1 1 1 6  26 27 o 20.031  1.4825 3.9780  0.5841  3.4981  0.7477  4.7295  0.9357  18.538  2.0166 21.525  2.1735 -2.986588      2.964931  
1 1 1 6  26 28 o 12.359  2.0541 1.7830  0.5568  2.6239  0.7200  0.5324  0.8781  15.982  2.2525 8.7356  3.4358 7.246710       4.108291  
1 1 1 6  26 29 o 25.030  1.2625 6.5429  0.6090  6.9812  0.7812  5.8640  0.9723  26.208  1.4905 23.852  2.0382 2.355400       2.524992  
1 1 1 6  26 30 o 7.0994  2.1378 0.1092  0.5239  0.1258  0.6728  0.0836  0.8349  6.8231  2.8780 7.3756  3.1618 -0.5525551     4.275550  
1 1 1 6  26 31 o 20.567  1.4544 4.3668  0.5796  4.2698  0.7311  4.5308  0.9509  20.356  1.7957 20.778  2.2883 -0.4220314     2.908751  
1 1 1 6  26 32 o 19.419  1.5553 4.0199  0.5813  4.1573  0.7382  3.7956  0.9431  20.009  1.8447 18.828  2.5045 1.181160       3.110510  
1 1 1 6  26 33 o 13.591  2.4345 2.0989  0.6520  1.5623  0.8148  3.0541  1.0872  11.364  3.3562 15.818  3.5275 -4.453547      4.868969  
1 1 1 6  26 34 o 13.797  2.2257 2.2649  0.5984  2.1659  0.8050  2.3872  0.8946  13.520  3.0496 14.074  3.2427 -0.5547743     4.451465  
1 1 1 6  26 35 o 29.738  1.4388 9.6601  0.7759  9.8482  0.9299  9.2291  1.4078  30.711  1.5140 28.765  2.4472 1.945992       2.877659  
1 1 1 6  26 36 o 16.762  2.1416 3.3420  0.6694  3.1197  0.8260  3.7674  1.1425  16.497  2.5034 17.026  3.4755 -0.5285130     4.283247  
1 1 1 6  26 37 o 15.616  2.2054 3.0808  0.6753  2.6361  0.9553  3.5251  0.9548  14.063  3.4239 17.168  2.7807 -3.104947      4.410804  
1 1 1 6  26 38 o 18.614  1.7801 4.2027  0.6448  3.6737  0.9753  4.6133  0.8594  17.131  2.8468 20.098  2.1379 -2.967905      3.560174  
1 1 1 6  27 0  o 64.567  0.9878 41.734  1.2749  41.734  1.2749  41.734  1.2749  64.567  0.9878 64.567  0.9878 0.000000       0.000000  
1 1 1 6  27 1  o 42.254  0.7817 17.869  0.6604  17.299  0.9287  18.453  0.9393  41.572  1.1170 42.936  1.0938 -1.364632      1.563395  
1 1 1 6  27 2  o 71.397  0.7473 51.114  1.0610  50.110  1.5796  51.939  1.4321  70.754  1.1163 72.041  0.9940 -1.286697      1.494651  
1 1 1 6  27 3  o 79.994  0.7665 63.534  1.2089  67.007  1.8966  61.158  1.5688  81.815  1.1591 78.173  1.0034 3.641891       1.533098  
1 1 1 6  27 4  o 50.136  0.8368 25.136  0.8383  24.515  1.1569  25.823  1.2165  49.486  1.1690 50.787  1.1976 -1.301582      1.673566  
1 1 1 6  27 5  o 63.524  0.8658 40.283  1.0818  39.761  1.4036  41.046  1.6978  63.025  1.1135 64.022  1.3260 -0.9969063     1.731521  
1 1 1 6  27 6  o 102.051 0.9721 104.678 1.9660  107.340 2.6288  101.299 2.9615  103.540 1.2694 100.562 1.4725 2.977669       1.944138  
1 1 1 6  27 7  o 127.406 1.1962 162.256 3.0409  156.909 4.1344  168.557 4.4884  125.132 1.6520 129.680 1.7306 -4.548256      2.392489  
1 1 1 6  27 8  f 80.393  0.9733 64.642  1.5638  66.772  2.2665  62.707  2.1603  81.655  1.3879 79.132  1.3650 2.522842       1.946631  
1 1 1 6  27 9  o 41.359  1.0122 17.023  0.8300  16.349  1.0949  17.935  1.2729  40.405  1.3549 42.313  1.5041 -1.907906      2.024368  
1 1 1 6  27 10 o 48.751  0.8663 23.802  0.8444  24.152  1.1869  23.443  1.2016  49.115  1.2083 48.387  1.2416 0.7280426      1.732513  
1 1 1 6  27 11 o 25.359  1.2837 6.4595  0.6490  7.0847  0.9220  5.8456  0.9138  26.580  1.7344 24.138  1.8929 2.442476       2.567344  
1 1 1 6  27 12 o 52.895  0.8035 28.123  0.8440  26.978  1.2560  29.065  1.1398  51.905  1.2099 53.885  1.0576 -1.979610      1.606968  
1 1 1 6  27 13 o 19.908  1.3986 3.9861  0.5550  4.3611  0.7852  3.6117  0.7846  20.849  1.8832 18.967  2.0683 1.882046       2.797176  
1 1 1 6  27 14 o 41.825  0.8423 17.523  0.7045  17.668  0.9900  17.374  1.0026  42.001  1.1786 41.649  1.2037 0.3522453      1.684596  
1 1 1 6  27 15 o 65.506  0.7463 42.965  0.9777  43.569  1.3867  42.368  1.3788  65.964  1.0511 65.048  1.0598 0.9161530      1.492643  
1 1 1 6  27 16 o 43.130  0.9115 18.656  0.7816  18.814  1.0520  18.461  1.1678  43.339  1.2137 42.921  1.3603 0.4175529      1.823097  
1 1 1 6  27 17 o 31.731  1.0256 10.016  0.6281  9.7976  0.7868  10.401  1.0430  31.268  1.2582 32.193  1.6200 -0.9256344     2.051151  
1 1 1 6  27 18 o 81.623  0.7773 66.414  1.2207  65.546  1.5253  67.960  2.0359  80.905  0.9426 82.341  1.2362 -1.436211      1.554627  
1 1 1 6  27 19 o 33.587  1.0161 11.434  0.6590  11.787  0.8372  10.860  1.0685  34.290  1.2208 32.883  1.6247 1.407513       2.032218  
1 1 1 6  27 20 o 76.212  0.7702 58.238  1.1400  58.324  1.4491  58.099  1.8467  76.305  0.9496 76.118  1.2130 0.1876907      1.540487  
1 1 1 6  27 21 o 43.248  0.8744 18.885  0.7333  19.283  0.9350  18.248  1.1822  43.861  1.0658 42.634  1.3864 1.227634       1.748752  
1 1 1 6  27 22 o 14.994  2.2296 2.3753  0.6602  1.7587  0.9398  2.9762  0.9277  12.877  3.5408 17.112  2.7106 -4.235301      4.459259  
1 1 1 6  27 23 o 30.648  1.1951 9.4600  0.7313  10.250  1.0516  8.7203  1.0177  31.892  1.6487 29.405  1.7304 2.487360       2.390126  
1 1 1 6  27 24 o 9.0480  2.3370 0.6988  0.5637  0.9564  0.7268  0.3101  0.8929  9.7753  3.2141 8.3207  3.3934 1.454564       4.673975  
1 1 1 6  27 25 o 14.336  2.0428 2.2557  0.5591  2.5855  0.7228  1.7643  0.8822  15.914  2.2709 12.759  3.3963 3.154917       4.085563  
1 1 1 6  27 26 o 32.384  1.0217 10.396  0.6481  9.6985  0.8251  11.519  1.0472  31.016  1.3302 33.752  1.5513 -2.736359      2.043472  
1 1 1 6  27 27 o 21.095  1.4141 4.6621  0.5768  5.0721  0.7488  4.0638  0.9045  22.335  1.6762 19.854  2.2779 2.480871       2.828164  
1 1 1 6  27 28 o 9.6129  2.2952 0.9679  0.5371  1.2112  0.6956  0.6086  0.8453  10.500  3.1009 8.7253  3.3846 1.775156       4.590302  
1 1 1 6  27 29 o 8.4380  2.2859 0.5660  0.5290  0.4199  0.6756  0.7974  0.8503  7.6381  3.0107 9.2379  3.4404 -1.599765      4.571754  
1 1 1 6  27 30 o 8.4573  2.2696 0.6351  0.5282  0.7411  0.6783  0.4718  0.8420  8.6489  3.0908 8.2657  3.3245 0.3831882      4.539264  
1 1 1 6  27 31 o 14.179  2.0780 2.2854  0.5625  2.3958  0.7140  2.1047  0.9135  14.984  2.3825 13.374  3.4053 1.610073       4.156016  
1 1 1 6  27 32 o 9.3687  2.5015 0.9493  0.6487  1.1615  0.8088  0.5667  1.0862  9.9519  3.3906 8.7856  3.6790 1.166272       5.003078  
1 1 1 6  27 33 o 14.892  2.3850 2.5528  0.6770  2.0399  0.8445  3.4753  1.1326  12.948  3.2605 16.835  3.4818 -3.886687      4.770091  
1 1 1 6  27 34 o 33.804  1.2225 12.184  0.7826  12.427  0.9711  11.735  1.3216  34.601  1.4033 33.006  2.0021 1.594788       2.444901  
1 1 1 6  27 35 o 18.772  1.8341 3.9576  0.6633  3.6301  0.8222  4.5680  1.1224  17.980  2.2864 19.565  2.8685 -1.584421      3.668232  
1 1 1 6  27 36 o 8.8159  2.3627 0.7729  0.6389  -0.0599 0.8857  1.6765  0.9226  6.6796  3.0359 10.952  3.6211 -4.272682      4.725365  
1 1 1 6  27 37 o 14.358  2.2523 2.8335  0.6669  3.9191  0.9431  1.7473  0.9433  17.971  2.6239 10.744  3.6616 7.226338       4.504670  
1 1 1 6  27 38 o 10.624  2.0459 1.5158  0.5750  2.8696  0.8120  0.1542  0.8144  14.764  2.8519 6.4846  2.9342 8.279058       4.091755  
1 1 1 6  28 0  o 70.296  1.3645 49.506  1.9167  49.506  1.9167  49.506  1.9167  70.296  1.3645 70.296  1.3645 0.000000       0.000000  
1 1 1 6  28 1  o 52.074  0.9799 27.156  1.0205  26.977  1.4382  27.338  1.4484  51.901  1.3855 52.247  1.3861 -0.3458061     1.959823  
1 1 1 6  28 2  o 44.394  1.0359 19.706  0.9186  21.095  1.3279  18.432  1.2722  45.892  1.4468 42.896  1.4828 2.995338       2.071702  
1 1 1 6  28 3  o 63.402  0.9581 40.219  1.2140  39.356  1.6787  41.166  1.7577  62.691  1.3389 64.113  1.3708 -1.422470      1.916151  
1 1 1 6  28 4  o 50.661  0.9967 25.677  1.0093  24.634  1.4012  26.801  1.4549  49.593  1.4127 51.729  1.4063 -2.135437      1.993350  
1 1 1 6  28 5  o 36.127  1.0772 13.062  0.7664  12.991  0.9990  13.164  1.1949  36.014  1.3869 36.241  1.6485 -0.2273178     2.154333  
1 1 1 6  28 6  o 68.355  0.8217 46.735  1.1225  45.713  1.5512  47.859  1.6263  67.571  1.1478 69.138  1.1762 -1.566277      1.643403  
1 1 1 6  28 7  o 48.738  0.8173 23.780  0.7927  23.819  1.1822  23.747  1.0684  48.772  1.2120 48.704  1.0969 0.6781006E-01  1.634653  
1 1 1 6  28 8  o 39.148  0.8938 15.319  0.6937  15.568  1.0571  15.130  0.9193  39.423  1.3407 38.872  1.1825 0.5517120      1.787699  
1 1 1 6  28 9  o 37.075  0.8781 13.766  0.6509  13.307  0.9180  14.230  0.9230  36.452  1.2592 37.697  1.2242 -1.244751      1.756208  
1 1 1 6  28 10 o 52.859  0.7967 27.647  0.8321  26.006  1.0827  30.015  1.3004  50.969  1.0622 54.749  1.1876 -3.780243      1.593302  
1 1 1 6  28 11 o 29.360  1.0115 8.6284  0.5934  8.0974  0.8244  9.1990  0.8547  28.423  1.4503 30.297  1.4105 -1.873680      2.023081  
1 1 1 6  28 12 o 35.479  0.9191 12.616  0.6513  13.480  0.9272  11.774  0.9151  36.680  1.2639 34.277  1.3349 2.403442       1.838284  
1 1 1 6  28 13 o 93.370  0.7723 87.296  1.4421  87.593  2.0402  86.999  2.0387  93.529  1.0907 93.211  1.0936 0.3178558      1.544524  
1 1 1 6  28 14 o 23.812  1.2644 5.7027  0.6003  5.1708  0.8477  6.2376  0.8501  22.692  1.8678 24.932  1.7049 -2.239706      2.528863  
1 1 1 6  28 15 f 88.918  0.8480 79.558  1.4928  81.751  1.9911  76.743  2.2559  90.338  1.1020 87.499  1.2891 2.838997       1.695975  
1 1 1 6  28 16 o 58.555  0.7690 34.349  0.9005  34.838  1.2772  33.865  1.2698  58.970  1.0829 58.140  1.0921 0.8298912      1.537919  
1 1 1 6  28 17 f 15.906  1.9889 2.7560  0.5913  3.3615  0.7810  1.9425  0.9052  18.265  2.1378 13.546  3.3546 4.718926       3.977888  
1 1 1 6  28 18 o 57.216  0.8696 32.131  0.9058  31.189  1.0700  34.514  1.7017  55.799  0.9588 58.633  1.4511 -2.834526      1.739242  
1 1 1 6  28 19 o 60.949  0.7797 36.788  0.9130  35.671  1.1342  38.845  1.5388  59.670  0.9504 62.228  1.2364 -2.558235      1.559493  
1 1 1 6  28 20 o 10.822  2.3434 1.2143  0.5499  1.3158  0.6961  1.0456  0.8970  11.176  3.0358 10.468  3.5706 0.7076254      4.686759  
1 1 1 6  28 21 o 30.015  1.2150 9.0820  0.7285  8.5302  1.0244  9.6467  1.0363  29.086  1.7610 30.943  1.6746 -1.857174      2.430081  
1 1 1 6  28 22 o 9.4232  2.4541 0.6837  0.6296  1.1319  0.9052  0.2637  0.8763  10.687  3.5868 8.1596  3.3503 2.527320       4.908181  
1 1 1 6  28 23 o 34.972  0.9720 12.449  0.6607  12.919  0.8497  11.729  1.0508  35.848  1.1851 34.095  1.5410 1.752754       1.943977  
1 1 1 6  28 24 o 29.587  1.0979 8.9302  0.6307  9.2222  0.8087  8.4766  1.0078  30.251  1.3367 28.924  1.7422 1.326454       2.195895  
1 1 1 6  28 25 o 20.949  1.4086 4.3702  0.5775  3.9960  0.7323  4.9857  0.9391  19.820  1.8474 22.077  2.1269 -2.257929      2.817191  
1 1 1 6  28 26 o 26.759  1.1546 7.3092  0.6025  7.3791  0.7734  7.2013  0.9610  26.977  1.4335 26.541  1.8105 0.4355659      2.309271  
1 1 1 6  28 27 o 14.185  2.0296 2.2873  0.5480  2.6477  0.7056  1.7392  0.8701  15.962  2.2102 12.407  3.4048 3.555357       4.059266  
1 1 1 6  28 28 o 12.651  2.1670 1.7957  0.5340  1.7987  0.6845  1.7910  0.8534  12.763  2.7597 12.539  3.3417 0.2247009      4.333913  
1 1 1 6  28 29 o 6.3289  2.0054 -0.1988 0.5149  -0.1654 0.6592  -0.2509 0.8243  6.0442  2.6907 6.6136  2.9744 -0.5693860     4.010878  
1 1 1 6  28 30 o 29.116  1.1512 9.0801  0.6402  10.206  0.8290  7.4157  1.0078  31.602  1.3116 26.630  1.8923 4.972147       2.302370  
1 1 1 6  28 31 o 14.177  2.1119 2.4111  0.5751  2.6990  0.7370  1.9626  0.9198  15.765  2.3374 12.589  3.5182 3.175508       4.223886  
1 1 1 6  28 32 o 15.693  2.2856 3.1312  0.6775  3.6289  0.8560  2.2968  1.1085  18.192  2.3528 13.195  3.9191 4.996866       4.571105  
1 1 1 6  28 33 o 37.324  1.3651 14.432  1.0190  14.432  1.0190  ?       ?       37.324  1.3651 ?       ?      ?              ?         
1 1 1 6  28 34 o 13.676  2.4510 2.4272  0.6518  2.2469  0.8135  2.7506  1.0892  13.324  3.1069 14.028  3.7918 -0.7043352     4.902067  
1 1 1 6  28 35 o 14.170  2.3094 2.6173  0.6422  2.4676  0.9058  2.7686  0.9107  13.666  3.3382 14.673  3.1922 -1.006937      4.618842  
1 1 1 6  28 36 o 9.4263  2.4978 1.2738  0.6402  1.0734  0.8930  1.4858  0.9184  8.8551  3.4696 9.9975  3.5942 -1.142409      4.995635  
1 1 1 6  28 37 o 14.596  2.0088 2.7873  0.5733  2.3082  0.7931  3.3117  0.8297  12.858  3.1130 16.334  2.5398 -3.476803      4.017678  
1 1 1 6  29 0  o 28.100  1.4985 7.9711  0.8371  7.9711  0.8371  7.9711  0.8371  28.100  1.4985 28.100  1.4985 0.000000       0.000000  
1 1 1 6  29 1  o 34.519  0.9197 11.919  0.6341  12.848  0.9128  11.053  0.8814  35.818  1.2743 33.219  1.3266 2.598282       1.839473  
1 1 1 6  29 2  o 81.485  0.7359 66.411  1.1988  64.523  1.6670  68.432  1.7251  80.287  1.0382 82.683  1.0432 -2.395782      1.471746  
1 1 1 6  29 3  o 23.136  1.2226 5.3693  0.5644  5.8603  0.8054  4.8956  0.7911  24.177  1.6656 22.094  1.7902 2.083742       2.445230  
1 1 1 6  29 4  o 46.203  0.7872 21.365  0.7273  21.941  1.0377  20.810  1.0196  46.814  1.1083 45.591  1.1182 1.222855       1.574385  
1 1 1 6  29 5  o 70.650  0.7254 49.961  1.0250  50.564  1.4569  49.369  1.4423  71.072  1.0249 70.227  1.0269 0.8449554      1.450870  
1 1 1 6  29 6  o 55.261  0.7470 30.552  0.8253  29.487  1.1507  31.679  1.1843  54.270  1.0601 56.252  1.0527 -1.981544      1.493995  
1 1 1 6  29 7  o 64.930  0.7233 42.209  0.9392  42.003  1.3267  42.415  1.3298  64.772  1.0241 65.088  1.0216 -0.3167343     1.446503  
1 1 1 6  29 8  o 27.155  1.0915 7.3960  0.5916  8.0142  0.8442  6.7995  0.8293  28.272  1.4930 26.037  1.5926 2.235178       2.182988  
1 1 1 6  29 9  o 66.130  0.7350 43.786  0.9721  43.820  1.3686  43.752  1.3810  66.156  1.0344 66.104  1.0446 0.5236816E-01  1.470091  
1 1 1 6  29 10 o 47.815  0.7922 22.884  0.7574  23.527  1.0844  22.272  1.0584  48.470  1.1187 47.160  1.1221 1.309975       1.584454  
1 1 1 6  29 11 o 35.619  0.9238 12.714  0.6581  12.807  0.9283  12.621  0.9330  35.750  1.2983 35.488  1.3145 0.2621803      1.847614  
1 1 1 6  29 12 o 70.589  0.7435 49.880  1.0493  51.377  1.5033  48.456  1.4654  71.622  1.0494 69.556  1.0534 2.066002       1.486952  
1 1 1 6  29 13 o 45.050  0.8216 20.320  0.7398  19.415  1.0313  21.281  1.0619  44.016  1.1715 46.085  1.1521 -2.068878      1.643136  
1 1 1 6  29 14 o 66.466  0.7511 44.227  0.9979  43.319  1.3860  45.204  1.4381  65.759  1.0538 67.172  1.0704 -1.413452      1.502112  
1 1 1 6  29 15 o 48.446  0.8640 23.284  0.8281  21.964  1.0817  25.152  1.2871  46.812  1.1554 50.080  1.2850 -3.268475      1.728035  
1 1 1 6  29 16 o 77.306  0.7623 59.884  1.1784  60.568  1.6844  59.228  1.6493  77.738  1.0834 76.874  1.0727 0.8631287      1.524600  
1 1 1 6  29 17 o 28.059  1.1114 7.9184  0.6230  7.4722  0.8803  8.3660  0.8817  27.263  1.6146 28.855  1.5278 -1.592600      2.222847  
1 1 1 6  29 18 o 28.671  1.0890 8.2725  0.6065  8.3054  0.7716  8.2194  0.9809  28.763  1.3413 28.579  1.7161 0.1845531      2.178084  
1 1 1 6  29 19 o 22.922  1.3117 5.1468  0.5857  4.6660  0.7357  5.9794  0.9681  21.518  1.7095 24.326  1.9898 -2.807821      2.623309  
1 1 1 6  29 20 f 13.084  2.3576 1.8380  0.6330  1.2826  0.8928  2.3993  0.8975  11.164  3.5560 15.005  3.0964 -3.840375      4.715122  
1 1 1 6  29 21 o 31.362  1.1669 9.9297  0.7317  10.079  1.0505  9.7895  1.0197  31.587  1.6628 31.136  1.6376 0.4516068      2.333780  
1 1 1 6  29 22 o 83.858  0.7938 70.484  1.2871  69.880  1.6215  71.514  2.1161  83.429  0.9718 84.287  1.2553 -0.8582687     1.587510  
1 1 1 6  29 23 o 17.077  1.6584 2.8839  0.5545  2.4851  0.7018  3.5463  0.9045  15.580  2.2524 18.574  2.4347 -2.994923      3.316799  
1 1 1 6  29 24 o 33.055  0.9965 10.997  0.6410  10.804  0.8142  11.311  1.0398  32.719  1.2442 33.391  1.5570 -0.6718788     1.993076  
1 1 1 6  29 25 o 20.519  1.4111 4.3237  0.5666  4.2678  0.7280  4.4096  0.9024  20.412  1.7831 20.625  2.1875 -0.2130394     2.822182  
1 1 1 6  29 26 o 48.912  0.8373 24.427  0.7999  25.334  1.0374  23.097  1.2563  50.108  1.0352 47.715  1.3164 2.393688       1.674695  
1 1 1 6  29 27 o 24.720  1.2381 6.1233  0.5960  5.6169  0.7493  6.9960  0.9836  23.421  1.5996 26.018  1.8903 -2.597197      2.476214  
1 1 1 6  29 28 o 22.139  1.3399 4.9849  0.5782  4.6515  0.7297  5.5472  0.9477  21.237  1.7181 23.041  2.0565 -1.803797      2.679751  
1 1 1 6  29 29 o 14.184  2.0596 2.3629  0.5548  2.5958  0.7043  1.9820  0.9007  15.560  2.2631 12.808  3.4417 2.752289       4.119143  
1 1 1 6  29 30 o 11.780  2.2408 1.5914  0.5362  1.2420  0.6881  2.1317  0.8556  10.247  3.0967 13.312  3.2397 -3.064695      4.481672  
1 1 1 6  29 31 o 28.488  1.4151 8.7210  0.7716  8.7299  0.9647  8.7053  1.2855  28.804  1.6746 28.172  2.2815 0.6325703      2.830131  
1 1 1 6  29 32 o 25.247  1.8862 6.3249  0.7786  5.6801  0.8639  9.1156  1.7971  23.052  1.8737 27.443  3.2742 -4.390892      3.772412  
1 1 1 6  29 33 o 7.4653  2.2798 0.0925  0.5899  -0.3672 0.7094  1.1231  1.0622  5.5679  2.5979 9.3627  3.7471 -3.794755      4.559586  
1 1 1 6  29 34 o 11.579  2.6213 1.9057  0.6696  1.8586  0.8197  2.0000  1.1607  11.753  3.3334 11.404  4.0464 0.3490362      5.242599  
1 1 1 6  29 35 o 6.4244  2.1336 -0.2957 0.6382  -0.4888 0.7681  0.1350  1.1471  5.4909  2.6019 7.3579  3.3823 -1.866991      4.267264  
1 1 1 6  30 0  o 131.559 1.2698 173.286 3.3404  173.286 3.3404  173.286 3.3404  131.559 1.2698 131.559 1.2698 0.000000       0.000000  
1 1 1 6  30 1  o 35.640  0.9209 12.720  0.6561  12.152  0.9172  13.315  0.9388  34.825  1.3170 36.456  1.2876 -1.631062      1.841840  
1 1 1 6  30 2  o 44.273  0.8117 19.612  0.7183  20.570  1.0323  18.713  1.0002  45.320  1.1389 43.226  1.1570 2.094833       1.623467  
1 1 1 6  30 3  o 65.315  0.7340 42.710  0.9588  42.904  1.3653  42.521  1.3467  65.461  1.0429 65.169  1.0333 0.2916870      1.468045  
1 1 1 6  30 4  o 22.933  1.2566 5.2854  0.5748  5.7642  0.8155  4.8128  0.8102  23.970  1.7011 21.896  1.8500 2.073753       2.513243  
1 1 1 6  30 5  o 15.291  1.8575 2.3924  0.5566  2.3453  0.7888  2.4391  0.7854  15.021  2.7262 15.562  2.5236 -0.5405884     3.714968  
1 1 1 6  30 6  o 19.641  1.4475 3.8957  0.5634  3.2718  0.7927  4.5327  0.8009  18.036  2.1974 21.245  1.8848 -3.208921      2.895006  
1 1 1 6  30 7  f 70.158  0.7362 49.291  1.0330  49.120  1.4633  49.461  1.4586  70.036  1.0447 70.280  1.0377 -0.2438660     1.472481  
1 1 1 6  30 8  o 62.898  0.7512 39.574  0.9443  41.502  1.3624  37.791  1.3101  64.371  1.0582 61.425  1.0664 2.946167       1.502337  
1 1 1 6  30 9  o 54.683  0.7744 29.860  0.8456  31.912  1.2376  28.063  1.1581  56.439  1.0964 52.927  1.0940 3.512634       1.548853  
1 1 1 6  30 10 o 35.968  0.9256 12.960  0.6651  13.827  0.9549  12.143  0.9269  37.137  1.2857 34.799  1.3318 2.338329       1.851170  
1 1 1 6  30 11 o 27.381  1.1239 7.5275  0.6148  7.9918  0.8764  7.0777  0.8627  28.215  1.5531 26.547  1.6249 1.667431       2.247771  
1 1 1 6  30 12 o 11.960  2.2599 1.5083  0.5522  1.3911  0.7903  1.6202  0.7720  11.535  3.2734 12.385  3.1167 -0.8494701     4.519847  
1 1 1 6  30 13 o 21.825  1.3804 4.8380  0.5934  5.8461  0.8438  3.8516  0.8346  24.109  1.7499 19.541  2.1355 4.567575       2.760890  
1 1 1 6  30 14 o 27.089  1.1332 7.3805  0.6132  7.8381  0.8700  6.9290  0.8643  27.928  1.5576 26.251  1.6462 1.677046       2.266302  
1 1 1 6  30 15 o 39.940  0.8792 15.980  0.7015  14.985  0.9738  17.054  1.0115  38.647  1.2598 41.232  1.2266 -2.584942      1.758303  
1 1 1 6  30 16 o 55.912  0.7760 31.347  0.8677  31.272  1.2185  31.423  1.2358  55.846  1.0910 55.978  1.1038 -0.1321526     1.551969  
1 1 1 6  30 17 o 22.476  1.3113 5.1025  0.5891  5.1814  0.8221  5.0193  0.8444  22.660  1.8141 22.293  1.8939 0.3662891      2.622598  
1 1 1 6  30 18 o 27.228  1.1309 7.6047  0.5921  7.9958  0.7526  6.9699  0.9590  28.196  1.3346 26.261  1.8259 1.935846       2.261703  
1 1 1 6  30 19 o 21.851  1.4739 4.8674  0.6405  4.2789  0.9054  5.4569  0.9062  20.503  2.2079 23.198  1.9532 -2.695208      2.947847  
1 1 1 6  30 20 o 33.267  1.0949 11.174  0.7276  11.946  1.0399  10.434  1.0184  34.400  1.5114 32.134  1.5846 2.266090       2.189843  
1 1 1 6  30 21 o 44.230  0.8458 19.604  0.7253  19.340  0.9166  20.047  1.1864  43.867  1.0447 44.592  1.3303 -0.7253113     1.691503  
1 1 1 6  30 22 o 41.598  0.8799 17.359  0.7112  17.061  0.9009  17.851  1.1585  41.168  1.0942 42.029  1.3782 -0.8612099     1.759779  
1 1 1 6  30 23 f 7.8429  2.2212 0.2827  0.5264  -0.0038 0.6698  0.7458  0.8515  6.5225  2.8149 9.1633  3.4368 -2.640861      4.442411  
1 1 1 6  30 24 o 12.326  2.0175 1.8330  0.5317  2.5782  0.6809  0.6680  0.8513  15.763  2.1599 8.8892  3.4081 6.873334       4.034901  
1 1 1 6  30 25 o 24.208  1.2565 6.1490  0.5864  6.5706  0.7534  5.5007  0.9342  25.383  1.4840 23.032  2.0280 2.351511       2.512971  
1 1 1 6  30 26 o 24.672  1.2128 6.1633  0.5828  5.8434  0.7365  6.6996  0.9534  23.896  1.5410 25.449  1.8732 -1.552744      2.425630  
1 1 1 6  30 27 o 21.042  1.3915 4.6837  0.5654  4.8540  0.7212  4.4122  0.9106  21.677  1.6635 20.408  2.2311 1.269110       2.783031  
1 1 1 6  30 28 o 29.381  1.1151 8.9104  0.6338  8.7598  0.7984  9.1669  1.0421  29.181  1.3680 29.581  1.7615 -0.4000931     2.230265  
1 1 1 6  30 29 f 9.8450  2.3332 1.1523  0.5461  1.3063  0.6959  0.9054  0.8809  10.485  3.1032 9.2046  3.4849 1.280831       4.666317  
1 1 1 6  30 30 o 23.723  1.6576 6.2144  0.7741  6.1657  1.0111  6.2835  1.2034  23.815  2.1229 23.630  2.5464 0.1852875      3.315201  
1 1 1 6  30 31 o 15.321  2.7014 3.3475  0.8233  3.6518  0.9724  2.5773  1.5470  17.790  2.7331 12.853  4.6604 4.936954       5.402732  
1 1 1 6  30 32 o 20.503  1.6673 4.6078  0.6366  4.2731  0.7627  5.3764  1.1558  19.748  1.9311 21.258  2.7185 -1.510359      3.334541  
1 1 1 6  30 33 o 11.789  2.6368 1.8839  0.6599  1.5311  0.7985  2.6434  1.1717  10.542  3.3636 13.036  4.0617 -2.494520      5.273610  
1 1 1 6  30 34 o 6.8696  2.2153 0.1151  0.6349  0.1221  0.7609  0.0990  1.1523  6.4469  2.8797 7.2923  3.3670 -0.8453512     4.430526  
1 1 1 6  31 0  f 23.316  1.7563 5.5408  0.8098  5.5408  0.8098  5.5408  0.8098  23.316  1.7563 23.316  1.7563 -0.000000      0.000000  
1 1 1 6  31 1  o 61.838  0.7427 38.288  0.9183  38.922  1.3180  37.690  1.2803  62.334  1.0572 61.341  1.0436 0.9929008      1.485495  
1 1 1 6  31 2  o 47.549  0.8107 22.621  0.7702  24.017  1.1113  21.331  1.0684  48.959  1.1349 46.138  1.1579 2.820942       1.621307  
1 1 1 6  31 3  o 30.415  1.0389 9.2769  0.6318  8.9776  0.8833  9.5904  0.9040  29.913  1.4764 30.918  1.4620 -1.005035      2.077824  
1 1 1 6  31 4  o 49.799  0.8036 24.832  0.7999  25.999  1.1468  23.726  1.1163  50.939  1.1256 48.659  1.1471 2.279949       1.607105  
1 1 1 6  31 5  o 118.405 0.8557 140.434 2.0253  143.095 2.9209  137.970 2.8107  119.482 1.2223 117.328 1.1978 2.153725       1.711382  
1 1 1 6  31 6  o 37.323  1.0403 14.291  0.7551  15.658  0.9904  12.394  1.1669  39.520  1.2530 35.127  1.6610 4.392849       2.080624  
1 1 1 6  31 7  o 22.393  1.3085 5.0444  0.5851  5.4302  0.8340  4.6705  0.8210  23.241  1.7943 21.546  1.9051 1.694233       2.617097  
1 1 1 6  31 8  o 14.817  1.9010 2.2631  0.5502  2.4616  0.7806  2.0672  0.7756  15.604  2.5012 14.030  2.8633 1.574717       3.801935  
1 1 1 6  31 9  o 33.977  1.0840 11.516  0.7233  11.193  0.9322  12.004  1.1466  33.396  1.3957 34.558  1.6589 -1.162086      2.167962  
1 1 1 6  31 10 o 81.269  0.7626 66.199  1.2396  66.090  1.7525  66.308  1.7536  81.202  1.0791 81.336  1.0780 -0.1340866     1.525290  
1 1 1 6  31 11 o 47.649  0.8136 22.736  0.7749  21.857  1.0732  23.693  1.1199  46.689  1.1494 48.610  1.1519 -1.921356      1.627252  
1 1 1 6  31 12 o 9.8634  2.1802 0.8586  0.5397  1.6289  0.7646  0.0936  0.7620  12.398  3.0909 7.3283  3.0756 5.070235       4.360399  
1 1 1 6  31 13 f 17.804  1.6085 3.2262  0.5626  4.0028  0.8085  2.4973  0.7833  19.915  2.0299 15.693  2.4958 4.221849       3.217062  
1 1 1 6  31 14 o 39.950  0.9434 16.022  0.7468  16.130  1.1377  15.940  0.9900  40.056  1.4202 39.844  1.2423 0.2112999      1.886873  
1 1 1 6  31 15 o 49.071  0.7983 24.165  0.7833  23.646  1.0976  24.705  1.1182  48.533  1.1308 49.609  1.1271 -1.075546      1.596547  
1 1 1 6  31 16 o 23.163  1.2643 5.4238  0.5857  5.4772  0.8278  5.3703  0.8287  23.279  1.7781 23.048  1.7977 0.2310352      2.528515  
1 1 1 6  31 17 o 18.228  1.5558 3.4261  0.5570  4.1273  0.7840  2.7115  0.7914  20.171  1.9433 16.284  2.4301 3.886833       3.111554  
1 1 1 6  31 18 o 31.277  1.1340 9.8861  0.7092  9.6203  0.9929  10.163  1.0133  30.847  1.6094 31.707  1.5979 -0.8602867     2.267907  
1 1 1 6  31 19 o 75.866  0.8663 57.932  1.3142  56.626  1.8358  59.305  1.8823  74.990  1.2240 76.742  1.2264 -1.751892      1.732696  
1 1 1 6  31 20 o 25.287  1.1991 6.3714  0.5917  5.9619  0.7482  7.0550  0.9667  24.257  1.5422 26.316  1.8366 -2.058634      2.398244  
1 1 1 6  31 21 o 70.681  0.7774 50.598  1.0699  51.352  1.3710  49.424  1.7110  71.429  0.9597 69.934  1.2233 1.494339       1.554820  
1 1 1 6  31 22 o 19.412  1.4600 3.8101  0.5553  3.4925  0.7061  4.3248  0.8989  18.420  1.9168 20.404  2.2028 -1.984419      2.919985  
1 1 1 6  31 23 o 14.303  2.0149 2.3016  0.5452  2.5339  0.6947  1.9290  0.8797  15.584  2.2288 13.021  3.3575 2.562693       4.029872  
1 1 1 6  31 24 o 40.744  0.8869 16.910  0.7052  17.135  0.9070  16.564  1.1212  41.158  1.1019 40.330  1.3900 0.8279076      1.773768  
1 1 1 6  31 25 o 8.9689  2.0996 0.7967  0.5163  1.4145  0.6631  -0.1542 0.8227  11.178  2.9305 6.7599  3.0077 4.417941       4.199289  
1 1 1 6  31 26 o 6.8810  2.0798 0.1378  0.5114  0.3192  0.6575  -0.1399 0.8136  7.1120  2.9082 6.6501  2.9740 0.4619393      4.159587  
1 1 1 6  31 27 o 13.417  2.0858 2.0844  0.5332  2.0159  0.6785  2.1950  0.8621  13.313  2.6422 13.521  3.2281 -0.2076864     4.171512  
1 1 1 6  31 28 o 9.8964  2.3326 1.1868  0.5379  1.2747  0.6751  1.0340  0.8903  10.303  3.0581 9.4893  3.5230 0.8140497      4.665150  
1 1 1 6  31 29 o 15.684  2.6400 3.3960  0.7879  3.6701  0.9252  2.6727  1.5029  18.050  2.5628 13.319  4.6163 4.731090       5.279939  
1 1 1 6  31 30 o 17.292  2.5845 3.5591  0.7994  2.9583  0.9390  5.1420  1.5240  15.396  3.1580 19.188  4.0922 -3.791595      5.169044  
1 1 1 6  31 31 f 16.859  1.8695 3.3728  0.5903  3.4266  0.7501  3.2854  0.9568  17.527  2.1399 16.191  3.0661 1.336016       3.738990  
1 1 1 6  31 32 o 12.546  2.5298 2.3225  0.6595  2.3981  0.7999  2.1620  1.1653  13.587  3.0229 11.505  4.0573 2.081930       5.059598  
1 1 1 6  31 33 o 12.542  2.5809 2.3353  0.6603  2.2167  0.7965  2.5958  1.1806  12.745  3.1408 12.339  4.0963 0.4063721      5.161869  
1 1 1 6  32 0  o 66.909  1.0578 44.850  1.4147  44.850  1.4147  44.850  1.4147  66.909  1.0578 66.909  1.0578 -0.000000      0.000000  
1 1 1 6  32 1  o 34.517  0.9527 11.955  0.6574  11.463  0.9249  12.458  0.9345  33.797  1.3683 35.237  1.3260 -1.439148      1.905409  
1 1 1 6  32 2  o 31.341  1.0392 9.8558  0.6511  9.4212  0.9081  10.316  0.9339  30.629  1.4824 32.053  1.4569 -1.423315      2.078455  
1 1 1 6  32 3  o 76.184  0.7499 58.167  1.1426  57.932  1.6133  58.403  1.6185  76.029  1.0610 76.338  1.0601 -0.3088455     1.499834  
1 1 1 6  32 4  o 31.707  1.0079 10.093  0.6386  10.630  0.9094  9.5717  0.8970  32.540  1.3974 30.873  1.4527 1.666698       2.015729  
1 1 1 6  32 5  o 47.957  0.8186 23.064  0.7851  22.833  1.1154  23.290  1.1052  47.718  1.1687 48.196  1.1466 -0.4772530     1.637235  
1 1 1 6  32 6  o 108.279 0.8246 117.559 1.7856  116.679 2.5083  118.463 2.5425  107.869 1.1626 108.689 1.1696 -0.8199081     1.649168  
1 1 1 6  32 7  o 64.321  0.7580 41.469  0.9750  41.413  1.3710  41.526  1.3869  64.278  1.0665 64.364  1.0774 -0.8626556E-01 1.515965  
1 1 1 6  32 8  o 48.663  0.8823 23.961  0.8507  25.799  1.1574  21.801  1.2546  50.724  1.1409 46.603  1.3460 4.120747       1.764514  
1 1 1 6  32 9  o 21.662  1.3328 4.7278  0.5773  4.8594  0.8259  4.6020  0.8073  21.958  1.8807 21.367  1.8891 0.5902100      2.665627  
1 1 1 6  32 10 f 16.938  1.6584 2.9087  0.5617  2.9463  0.7905  2.8704  0.7983  17.051  2.3181 16.825  2.3723 0.2263069      3.316804  
1 1 1 6  32 11 o 10.128  2.2449 0.9955  0.5330  0.5106  0.7443  1.5059  0.7637  8.3616  3.1923 11.895  3.1571 -3.533235      4.489782  
1 1 1 6  32 12 o 9.3848  2.2533 0.7832  0.5310  1.2594  0.7589  0.3264  0.7433  10.953  3.2405 7.8165  3.1319 3.136577       4.506621  
1 1 1 6  32 13 o 33.931  0.9491 11.579  0.6435  12.317  0.9203  10.873  0.9001  34.993  1.3149 32.870  1.3691 2.123074       1.898283  
1 1 1 6  32 14 f 14.410  1.9071 2.2008  0.5313  2.8003  0.7544  1.6110  0.7483  16.575  2.2758 12.244  3.0609 4.330785       3.814234  
1 1 1 6  32 15 o 21.868  1.2963 4.8539  0.5654  4.4330  0.7968  5.2808  0.8025  20.899  1.9064 22.836  1.7571 -1.936485      2.592602  
1 1 1 6  32 16 o 19.527  1.4456 3.8867  0.5641  3.9841  0.7884  3.7845  0.8073  19.787  1.9923 19.267  2.0951 0.5197201      2.891166  
1 1 1 6  32 17 o 45.301  0.9248 20.684  0.8377  20.030  1.1711  21.368  1.1987  44.568  1.3139 46.035  1.3019 -1.467384      1.849669  
1 1 1 6  32 18 o 29.892  1.1598 9.0855  0.6925  8.8608  0.9958  9.2959  0.9638  29.520  1.6867 30.264  1.5923 -0.7433243     2.319555  
1 1 1 6  32 19 o 37.471  0.9128 13.981  0.6673  13.227  0.8448  15.233  1.0881  36.190  1.1671 38.753  1.4039 -2.563133      1.825682  
1 1 1 6  32 20 o 30.186  1.2790 10.266  0.6727  11.665  0.8144  7.2612  1.1936  33.959  1.1990 26.412  2.2597 7.547575       2.558071  
1 1 1 6  32 21 o 9.7266  2.2809 1.0135  0.5130  1.0701  0.6535  0.9227  0.8280  9.8835  3.0240 9.5698  3.4155 0.3137197      4.561810  
1 1 1 6  32 22 o 12.485  2.1722 1.7665  0.5309  1.8127  0.6802  1.6946  0.8493  12.803  2.7363 12.167  3.3745 0.6359835      4.344471  
1 1 1 6  32 23 o 18.087  1.5390 3.3267  0.5452  2.9350  0.6910  3.9732  0.8875  16.764  2.0608 19.410  2.2863 -2.645924      3.078045  
1 1 1 6  32 24 o 9.5073  2.2873 1.0159  0.5245  1.1635  0.6727  0.7870  0.8376  10.066  3.0659 8.9490  3.3952 1.116760       4.574581  
1 1 1 6  32 25 o 10.045  2.2369 1.2152  0.5160  1.4523  0.6607  0.8442  0.8265  11.121  2.9294 8.9687  3.3814 2.151886       4.473828  
1 1 1 6  32 26 o 7.3965  2.0966 0.0792  0.5076  -0.5165 0.6436  1.0591  0.8255  5.1983  2.4381 9.5948  3.4116 -4.396488      4.193285  
1 1 1 6  32 27 o 7.7179  2.1358 0.4871  0.5309  0.9528  0.6711  -0.2915 0.8678  9.0008  3.0881 6.4349  2.9512 2.565846       4.271558  
1 1 1 6  32 28 o 6.8029  2.2300 -0.3717 0.7220  0.1003  0.8485  -1.6099 1.3744  7.0324  3.1003 6.5734  3.2062 0.4589624      4.459949  
1 1 1 6  32 29 o 13.543  2.7507 2.7513  0.7771  2.8765  0.9174  2.4332  1.4624  15.024  3.1536 12.061  4.5079 2.962996       5.501478  
1 1 1 6  32 30 o 26.006  1.2557 7.1675  0.6296  6.7764  0.7840  7.8776  1.0564  25.258  1.5520 26.753  1.9744 -1.495026      2.511340  
1 1 1 6  32 31 o 6.8846  2.1810 0.1624  0.6307  0.4866  0.7654  -0.5236 1.1132  7.2733  3.0689 6.4959  3.0998 0.7773676      4.361982  
1 1 1 6  32 32 o 7.3761  2.2164 0.5389  0.5982  0.8832  0.7633  -0.0090 0.9630  8.1269  3.2011 6.6252  3.0663 1.501774       4.432788  
1 1 1 6  33 0  o 57.272  1.1065 32.884  1.2664  32.884  1.2664  32.884  1.2664  57.272  1.1065 57.272  1.1065 -0.000000      0.000000  
1 1 1 6  33 1  o 93.635  0.7843 87.877  1.4682  85.980  2.0443  89.898  2.1100  92.593  1.1039 94.677  1.1143 -2.083855      1.568513  
1 1 1 6  33 2  o 39.701  0.9739 16.067  0.7610  14.102  1.1369  17.662  1.0242  37.450  1.5179 41.952  1.2207 -4.501698      1.947845  
1 1 1 6  33 3  o 18.361  1.5239 3.4101  0.5595  3.4402  0.7860  3.3791  0.7966  18.445  2.1306 18.276  2.1793 0.1692905      3.047757  
1 1 1 6  33 4  o 15.031  1.8972 2.3575  0.5518  2.8145  0.7834  1.9074  0.7774  16.659  2.3512 13.404  2.9781 3.255304       3.794325  
1 1 1 6  33 5  o 45.883  0.8201 21.134  0.7524  21.437  1.0577  20.824  1.0706  46.218  1.1442 45.549  1.1752 0.6694794      1.640242  
1 1 1 6  33 6  o 51.225  0.8007 26.335  0.8203  26.564  1.1632  26.107  1.1571  51.447  1.1305 51.002  1.1343 0.4451027      1.601445  
1 1 1 6  33 7  o 47.675  0.8091 22.819  0.7715  22.739  1.0927  22.898  1.0894  47.591  1.1480 47.758  1.1405 -0.1673431     1.618230  
1 1 1 6  33 8  o 25.079  1.2039 6.3698  0.5977  7.5300  0.8559  5.2653  0.8351  27.334  1.5656 22.825  1.8293 4.509474       2.407804  
1 1 1 6  33 9  o 21.960  1.2988 4.8745  0.5700  4.6024  0.7959  5.1610  0.8167  21.327  1.8658 22.593  1.8074 -1.265430      2.597645  
1 1 1 6  33 10 o 8.7495  2.2133 0.6110  0.5203  1.0799  0.7333  0.1358  0.7383  10.224  3.2188 7.2752  3.0389 2.948700       4.426647  
1 1 1 6  33 11 o 44.185  0.8205 19.621  0.7250  19.305  1.0166  19.949  1.0343  43.822  1.1599 44.547  1.1609 -0.7248688     1.641014  
1 1 1 6  33 12 o 43.473  0.8351 18.995  0.7257  19.864  1.0410  18.173  1.0123  44.442  1.1712 42.504  1.1909 1.937687       1.670262  
1 1 1 6  33 13 o 19.401  1.4180 3.8479  0.5473  3.4397  0.7803  4.2432  0.7678  18.363  2.1248 20.439  1.8784 -2.076210      2.836035  
1 1 1 6  33 14 o 13.284  1.9636 1.8928  0.5200  2.7454  0.7473  1.0928  0.7239  16.366  2.2833 10.203  3.1952 6.162319       3.927154  
1 1 1 6  33 15 o 7.6863  2.2373 0.1859  0.5741  -0.2172 0.8317  0.5529  0.7935  6.8508  3.0384 8.5218  3.2847 -1.670981      4.474500  
1 1 1 6  33 16 o 21.229  1.5040 4.6791  0.6328  4.0792  0.9102  5.2405  0.8805  19.851  2.2926 22.607  1.9473 -2.755966      3.008016  
1 1 1 6  33 17 o 21.202  1.4134 4.6873  0.5909  4.2053  0.8821  5.0796  0.7958  20.138  2.1902 22.266  1.7871 -2.127752      2.826781  
1 1 1 6  33 18 f 8.0107  2.1645 0.4079  0.5163  0.9334  0.7386  -0.0945 0.7221  9.4872  3.2400 6.5342  2.8711 2.952997       4.329064  
1 1 1 6  33 19 o 7.7787  2.2054 0.3716  0.5302  0.6009  0.7510  0.1437  0.7487  8.3978  3.2065 7.1595  3.0288 1.238363       4.410836  
1 1 1 6  33 20 o 10.999  2.2221 1.3974  0.5214  1.6236  0.6680  1.0447  0.8341  12.077  2.8149 9.9203  3.4390 2.156836       4.444120  
1 1 1 6  33 21 o 29.132  1.0742 8.8420  0.6076  9.4312  0.7879  7.9777  0.9542  30.444  1.2940 27.819  1.7151 2.624880       2.148470  
1 1 1 6  33 22 o 7.9924  2.2118 0.5408  0.5062  0.5612  0.6483  0.5089  0.8103  7.8543  2.9849 8.1305  3.2649 -0.2762656     4.423688  
1 1 1 6  33 23 o 13.166  2.0194 1.8310  0.5294  1.1235  0.6684  3.0223  0.8673  9.8043  3.0703 16.528  2.6239 -6.723307      4.038750  
1 1 1 6  33 24 o 27.385  1.1577 7.8788  0.6136  8.0868  0.7829  7.5476  0.9880  28.009  1.3977 26.762  1.8459 1.246405       2.315361  
1 1 1 6  33 25 o 7.2365  2.1155 0.3433  0.5132  0.5934  0.6578  -0.0457 0.8204  7.7712  2.9916 6.7018  2.9920 1.069355       4.231063  
1 1 1 6  33 26 o 12.898  2.3589 2.0974  0.5974  2.1235  0.7393  2.0483  1.0142  13.375  2.8485 12.422  3.7607 0.9537191      4.717720  
1 1 1 6  33 27 o 13.194  2.8623 2.2151  0.7651  1.6993  0.9010  3.5486  1.4488  11.212  3.5723 15.176  4.4733 -3.963614      5.724648  
1 1 1 6  33 28 o 7.4617  2.2988 0.3435  0.6376  0.4948  0.7935  0.0681  1.0710  7.5538  3.1525 7.3697  3.3466 0.1840448      4.597619  
1 1 1 6  33 29 o 9.9724  2.3853 1.4666  0.6059  1.7392  0.7150  0.7722  1.1414  11.489  3.0573 8.4558  3.6621 3.033199       4.770539  
1 1 1 6  33 30 o 9.5174  2.5317 1.3479  0.6485  1.4129  0.7749  1.1960  1.1843  9.9522  3.3188 9.0827  3.8242 0.8695412      5.063445  
1 1 1 6  34 0  o 44.278  1.1730 19.694  1.0372  19.694  1.0372  19.694  1.0372  44.278  1.1730 44.278  1.1730 0.000000       0.000000  
1 1 1 6  34 1  o 48.292  0.7972 23.421  0.7699  23.064  1.0786  23.792  1.0992  47.917  1.1255 48.667  1.1293 -0.7496490     1.594397  
1 1 1 6  34 2  f 43.835  0.8293 19.309  0.7269  19.813  1.0321  18.812  1.0240  44.405  1.1622 43.264  1.1834 1.141029       1.658672  
1 1 1 6  34 3  o 18.519  1.4969 3.4856  0.5536  3.4890  0.7629  3.4818  0.8046  18.537  2.0578 18.501  2.1744 0.3566551E-01  2.993756  
1 1 1 6  34 4  o 19.028  1.4367 3.6872  0.5441  4.0981  0.7698  3.2769  0.7692  20.107  1.9143 17.949  2.1428 2.157690       2.873361  
1 1 1 6  34 5  o 29.293  1.0342 8.6510  0.6058  8.6247  0.8495  8.6782  0.8642  29.249  1.4521 29.337  1.4728 -0.8722115E-01 2.068317  
1 1 1 6  34 6  o 6.8817  2.0212 -0.2586 0.5226  -1.1031 0.7266  0.6470  0.7524  5.0036  2.4154 8.7598  3.2414 -3.756195      4.042397  
1 1 1 6  34 7  o 13.787  1.9830 2.0297  0.5279  1.8355  0.7413  2.2294  0.7519  13.076  2.9107 14.499  2.6938 -1.423057      3.965954  
1 1 1 6  34 8  o 36.278  0.9072 13.253  0.6581  12.941  0.9258  13.572  0.9358  35.845  1.2914 36.712  1.2745 -0.8671761     1.814398  
1 1 1 6  34 9  o 52.448  0.7774 27.641  0.8151  28.615  1.1676  26.715  1.1385  53.350  1.0943 51.546  1.1044 1.804218       1.554724  
1 1 1 6  34 10 o 45.147  0.8165 20.511  0.7372  20.582  1.0448  20.440  1.0404  45.225  1.1551 45.068  1.1543 0.1566124      1.632939  
1 1 1 6  34 11 o 28.434  1.0637 8.1797  0.6046  8.1881  0.8694  8.1719  0.8414  28.443  1.5283 28.426  1.4800 0.1745224E-01  2.127481  
1 1 1 6  34 12 o 21.190  1.3093 4.5804  0.5533  5.0367  0.7926  4.1466  0.7729  22.234  1.7824 20.145  1.9183 2.089521       2.618518  
1 1 1 6  34 13 o 16.920  1.6167 2.9693  0.5442  3.3540  0.7776  2.5999  0.7618  18.028  2.1566 15.812  2.4090 2.216175       3.233303  
1 1 1 6  34 14 f 14.187  2.1466 2.2253  0.5910  2.2724  0.8424  2.1797  0.8294  14.340  3.0307 14.034  3.0408 0.3064690      4.293220  
1 1 1 6  34 15 o 18.052  1.7113 3.4195  0.6120  4.0073  0.8772  2.8620  0.8543  19.627  2.2347 16.477  2.5923 3.149998       3.422580  
1 1 1 6  34 16 o 7.1706  2.1026 0.1065  0.5205  -0.3517 0.7356  0.5662  0.7367  6.0773  2.7634 8.2639  3.1699 -2.186677      4.205276  
1 1 1 6  34 17 o 23.647  1.2192 5.7472  0.5762  6.0296  0.8170  5.4678  0.8127  24.240  1.6852 23.055  1.7624 1.184504       2.438433  
1 1 1 6  34 18 o 22.468  1.2983 5.1947  0.5768  6.3204  0.8447  4.2113  0.7895  24.791  1.7037 20.146  1.9595 4.644403       2.596557  
1 1 1 6  34 19 o 15.468  1.8661 2.6164  0.5579  2.1446  0.7799  3.1111  0.7985  13.800  2.9158 17.136  2.3297 -3.336596      3.732237  
1 1 1 6  34 20 o 31.685  1.0055 10.164  0.6212  9.6769  0.7868  10.969  1.0122  30.773  1.2784 32.598  1.5525 -1.825119      2.011085  
1 1 1 6  34 21 o 13.343  2.0435 2.1343  0.5277  2.4337  0.6744  1.6616  0.8473  15.023  2.2447 11.663  3.4155 3.359681       4.087043  
1 1 1 6  34 22 o 6.2625  1.9370 -0.1534 0.5061  0.3888  0.6403  -1.0558 0.8262  7.2022  2.8982 5.3227  2.5708 1.879584       3.874062  
1 1 1 6  34 23 o 15.135  1.8739 2.5761  0.5426  2.4302  0.6935  2.8065  0.8713  14.857  2.3341 15.413  2.9323 -0.5557804     3.747832  
1 1 1 6  34 24 o 12.363  2.1079 1.9303  0.5586  2.6059  0.7437  1.0558  0.8462  15.296  2.4312 9.4311  3.4441 5.864456       4.215703  
1 1 1 6  34 25 o 31.026  1.2608 10.497  0.7328  10.965  0.9072  9.6178  1.2429  32.428  1.3988 29.623  2.0979 2.805222       2.521511  
1 1 1 6  34 26 o 7.2304  2.3251 0.1026  0.6926  0.3217  0.7971  -0.5721 1.3990  7.1474  3.0775 7.3135  3.4863 -0.1660585     4.650294  
1 1 1 6  34 27 o 7.8075  2.2898 0.5142  0.6450  1.0252  0.7964  -0.4599 1.0996  8.9400  3.3296 6.6750  3.1443 2.264915       4.579596  
1 1 1 6  34 28 o 28.454  1.4367 9.1007  0.7513  9.0708  0.9058  9.1666  1.3451  29.043  1.5593 27.865  2.4136 1.178185       2.873489  
1 1 1 6  34 29 o 7.1877  2.2715 0.3711  0.6382  0.3804  0.7676  0.3501  1.1487  6.8935  2.9946 7.4818  3.4163 -0.5883627     4.542975  
1 1 1 6  35 0  o 18.698  2.1227 3.6648  0.7762  3.6648  0.7762  3.6648  0.7762  18.698  2.1227 18.698  2.1227 -0.000000      0.000000  
1 1 1 6  35 1  o 33.304  1.0404 11.357  0.6832  9.8596  1.0078  12.630  0.9293  31.211  1.6145 35.397  1.3127 -4.185686      2.080807  
1 1 1 6  35 2  o 50.811  0.7904 25.955  0.8029  25.383  1.1192  26.562  1.1526  50.235  1.1140 51.386  1.1215 -1.150795      1.580706  
1 1 1 6  35 3  o 19.042  1.4389 3.6979  0.5480  3.6812  0.7726  3.7148  0.7774  18.999  2.0331 19.085  2.0366 -0.8570099E-01 2.877744  
1 1 1 6  35 4  o 55.413  0.7732 30.867  0.8566  29.946  1.1948  31.841  1.2288  54.562  1.0949 56.263  1.0920 -1.700855      1.546371  
1 1 1 6  35 5  o 15.578  1.7320 2.5018  0.5393  2.6009  0.7655  2.4041  0.7601  15.892  2.4083 15.264  2.4898 0.6280565      3.463964  
1 1 1 6  35 6  o 53.040  0.7782 28.316  0.8255  28.087  1.1614  28.551  1.1736  52.823  1.0993 53.257  1.1018 -0.4338493     1.556398  
1 1 1 6  35 7  o 14.802  1.9015 2.3472  0.5422  2.3350  0.7642  2.3595  0.7693  14.763  2.6874 14.841  2.6910 -0.7750511E-01 3.803070  
1 1 1 6  35 8  o 34.237  0.9447 11.865  0.6443  10.553  0.9017  13.234  0.9210  32.283  1.3966 36.190  1.2725 -3.906570      1.889382  
1 1 1 6  35 9  o 21.687  1.2752 4.8038  0.5500  5.5191  0.7963  4.1512  0.7606  23.252  1.7124 20.121  1.8902 3.131226       2.550498  
1 1 1 6  35 10 o 25.627  1.1296 6.6973  0.5788  6.5494  0.8207  6.8436  0.8165  25.339  1.6194 25.915  1.5753 -0.5766277     2.259211  
1 1 1 6  35 11 o 14.235  1.9409 2.1911  0.5369  2.9127  0.7804  1.5427  0.7398  16.707  2.3355 11.762  3.1006 4.945085       3.881736  
1 1 1 6  35 12 o 28.247  1.2107 8.1716  0.6831  8.1787  0.9919  8.1653  0.9420  28.241  1.7562 28.253  1.6670 -0.1151466E-01 2.421402  
1 1 1 6  35 13 o 13.175  2.2472 1.9755  0.5879  1.6737  0.8607  2.2394  0.8048  12.131  3.4077 14.220  2.9302 -2.088936      4.494326  
1 1 1 6  35 14 o 20.593  1.4697 4.4588  0.5962  4.0489  0.8969  4.7833  0.7980  19.654  2.2817 21.531  1.8532 -1.877134      2.939440  
1 1 1 6  35 15 o 20.363  1.3803 4.2992  0.5621  4.2627  0.7877  4.3371  0.8023  20.279  1.9423 20.448  1.9619 -0.1690807     2.760685  
1 1 1 6  35 16 o 28.635  1.0901 8.3969  0.6191  9.9005  0.8967  7.0273  0.8558  31.127  1.4403 26.143  1.6367 4.983961       2.180235  
1 1 1 6  35 17 o 22.418  1.3026 5.2402  0.5833  5.4503  0.8169  5.0218  0.8330  22.904  1.7834 21.931  1.8992 0.9738083      2.605229  
1 1 1 6  35 18 o 17.859  1.5765 3.4136  0.5624  3.1992  0.7772  3.6493  0.8148  17.259  2.2516 18.458  2.2071 -1.199215      3.152930  
1 1 1 6  35 19 o 7.4175  2.1410 0.2414  0.5373  -0.3055 0.7522  0.8111  0.7677  6.0592  2.7658 8.7759  3.2688 -2.716642      4.281944  
1 1 1 6  35 20 o 9.3241  2.2842 0.9579  0.5400  1.3702  0.7676  0.5541  0.7597  10.658  3.2810 7.9903  3.1789 2.667567       4.568371  
1 1 1 6  35 21 o 16.001  1.7114 2.7567  0.5351  2.4525  0.6752  3.2700  0.8771  14.956  2.2575 17.047  2.5727 -2.090931      3.422707  
1 1 1 6  35 22 o 6.0174  1.9430 -0.5633 0.5510  -1.3220 0.7550  0.3013  0.8059  4.6817  2.3061 7.3531  3.1278 -2.671342      3.886026  
1 1 1 6  35 23 o 8.0282  2.2392 0.5906  0.5885  1.0657  0.7164  -0.3953 1.0320  9.3097  3.1909 6.7468  3.1424 2.562879       4.478415  
1 1 1 6  35 24 o 10.547  2.6507 1.6585  0.7562  2.0063  0.8964  0.8002  1.4080  12.092  3.5042 9.0026  3.9780 3.089596       5.301322  
1 1 1 6  35 25 o 8.0852  2.3887 0.6473  0.6353  0.7383  0.7897  0.4804  1.0694  8.1495  3.2415 8.0209  3.5094 0.1286526      4.777343  
1 1 1 6  35 26 o 10.537  2.5231 1.7614  0.6527  1.9202  0.7078  0.8583  1.6878  12.153  2.9397 8.9204  4.1015 3.233106       5.046157  
1 1 1 6  35 27 o 17.709  2.1615 4.0668  0.6802  4.0130  0.8200  4.1853  1.2183  18.581  2.2064 16.837  3.7174 1.744377       4.322904  
1 1 1 6  36 0  f 7.6153  3.8383 0.9057  0.7149  0.9057  0.7149  0.9057  0.7149  7.6153  3.8383 7.6153  3.8383 -0.000000      0.000000  
1 1 1 6  36 1  o 13.594  2.0753 2.0115  0.5440  2.2330  0.8335  1.8471  0.7179  14.220  3.0217 12.969  2.8455 1.251129       4.150572  
1 1 1 6  36 2  o 27.053  1.0870 7.4495  0.5871  8.0399  0.8395  6.8842  0.8215  28.115  1.4930 25.990  1.5804 2.125431       2.174087  
1 1 1 6  36 3  o 8.9515  2.2198 0.7747  0.5039  0.4759  0.7209  1.0602  0.7047  7.9812  3.1194 9.9219  3.1590 -1.940778      4.439610  
1 1 1 6  36 4  o 21.170  1.2890 4.6113  0.5439  4.2165  0.7736  4.9971  0.7648  20.245  1.9106 22.095  1.7307 -1.850142      2.577955  
1 1 1 6  36 5  o 11.146  2.0738 1.3249  0.5132  2.1672  0.7435  0.5583  0.7093  14.103  2.7335 8.1889  3.1193 5.914515       4.147508  
1 1 1 6  36 6  o 11.688  2.1542 1.5244  0.5155  1.2020  0.7307  1.8438  0.7273  10.455  3.1975 12.921  2.8877 -2.466468      4.308452  
1 1 1 6  36 7  o 16.079  1.6581 2.7042  0.5315  2.9833  0.7592  2.4359  0.7442  16.923  2.2430 15.235  2.4425 1.687788       3.316154  
1 1 1 6  36 8  o 14.027  1.9161 2.1374  0.5250  1.8023  0.7444  2.4688  0.7404  12.720  2.9761 15.334  2.4142 -2.614107      3.832190  
1 1 1 6  36 9  o 31.852  0.9866 10.298  0.6276  11.092  0.9103  9.5793  0.8665  33.026  1.3781 30.678  1.4122 2.347277       1.973189  
1 1 1 6  36 10 o 20.710  1.5568 4.5188  0.6386  3.9642  0.9237  5.0268  0.8840  19.408  2.3796 22.013  2.0079 -2.605482      3.113514  
1 1 1 6  36 11 f 30.195  1.1582 9.2825  0.6940  11.055  1.0260  7.7877  0.9422  32.868  1.5608 27.523  1.7116 5.345177       2.316409  
1 1 1 6  36 12 f 7.3861  2.2318 0.1024  0.5892  0.3358  0.8441  -0.1194 0.8228  7.9180  3.2746 6.8542  3.0332 1.063841       4.463613  
1 1 1 6  36 13 o 34.209  0.9687 11.942  0.6627  11.977  0.9449  11.908  0.9296  34.253  1.3793 34.164  1.3605 0.8939362E-01  1.937358  
1 1 1 6  36 14 o 17.156  1.7125 3.2015  0.5584  2.4021  0.7735  4.0720  0.8071  14.644  2.7423 19.668  2.0518 -5.023853      3.424958  
1 1 1 6  36 15 o 32.847  1.0046 11.119  0.6590  11.675  0.9263  10.548  0.9378  33.711  1.3738 31.983  1.4661 1.728279       2.009214  
1 1 1 6  36 16 o 20.543  1.3879 4.4767  0.5672  5.0657  0.8129  3.9180  0.7917  21.924  1.8539 19.163  2.0659 2.760975       2.775733  
1 1 1 6  36 17 o 22.132  1.3147 5.1646  0.5819  5.0888  0.8200  5.2414  0.8258  21.964  1.8668 22.300  1.8516 -0.3363113     2.629343  
1 1 1 6  36 18 o 21.027  1.3776 4.7198  0.5751  5.4271  0.8235  4.0465  0.8035  22.651  1.8177 19.402  2.0705 3.249062       2.755200  
1 1 1 6  36 19 o 12.659  2.1518 1.9544  0.5470  1.4761  0.7659  2.4525  0.7816  10.876  3.2631 14.442  2.8060 -3.565864      4.303680  
1 1 1 6  36 20 o 26.848  1.2341 7.6264  0.6605  7.7770  0.9772  7.4997  0.8964  27.037  1.8071 26.658  1.6812 0.3786011      2.468201  
1 1 1 6  36 21 o 15.556  2.0853 2.8145  0.6064  2.5603  0.7449  3.3139  1.0442  14.990  2.4847 16.123  3.3497 -1.133324      4.170635  
1 1 1 6  36 22 o 27.356  1.3946 8.4283  0.7097  8.8930  0.8781  7.5530  1.2052  28.980  1.5150 25.732  2.3418 3.248066       2.789165  
1 1 1 6  36 23 o 23.062  1.6744 5.9318  0.7178  5.6579  0.8640  6.5421  1.2896  22.747  1.8991 23.377  2.7583 -0.6296406     3.348832  
1 1 1 6  36 24 f 5.7085  2.0159 -1.2202 0.6870  -1.1443 0.7648  -1.5376 1.5640  4.7389  2.3317 6.6782  3.2891 -1.939336      4.031737  
1 1 1 6  36 25 o 13.062  2.4608 2.5854  0.6508  2.7359  0.7785  2.2362  1.1856  14.729  2.7451 11.396  4.0850 3.332592       4.921663  
1 1 1 6  37 0  o 15.180  2.6246 2.5404  0.7315  2.5404  0.7315  2.5404  0.7315  15.180  2.6246 15.180  2.6246 0.000000       0.000000  
1 1 1 6  37 1  o 11.170  2.1367 1.3835  0.5040  1.8629  0.7273  0.9406  0.6990  12.934  2.8855 9.4061  3.1520 3.528284       4.273310  
1 1 1 6  37 2  o 5.9364  1.9072 -0.3291 0.4955  -0.3753 0.7048  -0.2840 0.6969  5.8721  2.6793 6.0007  2.7149 -0.1286178     3.814356  
1 1 1 6  37 3  o 15.927  1.6293 2.6639  0.5188  2.6324  0.7418  2.6941  0.7258  15.821  2.3443 16.032  2.2634 -0.2110157     3.258692  
1 1 1 6  37 4  o 16.160  1.6207 2.7471  0.5201  3.1503  0.7429  2.3595  0.7283  17.376  2.1376 14.945  2.4367 2.430728       3.241412  
1 1 1 6  37 5  o 14.985  1.7765 2.4107  0.5216  2.5038  0.7410  2.3193  0.7343  15.399  2.4058 14.571  2.6147 0.8281670      3.553068  
1 1 1 6  37 6  o 37.787  0.8959 14.480  0.6765  15.305  0.9787  13.725  0.9361  38.819  1.2607 36.755  1.2734 2.064171       1.791882  
1 1 1 6  37 7  o 7.6978  2.1780 0.4014  0.5117  0.5382  0.7170  0.2594  0.7305  8.0611  3.1191 7.3345  3.0406 0.7266045      4.355918  
1 1 1 6  37 8  o 38.857  1.0177 15.435  0.7908  15.316  1.1250  15.552  1.1119  38.700  1.4535 39.014  1.4250 -0.3137703     2.035495  
1 1 1 6  37 9  o 10.283  2.4191 1.1588  0.5932  1.5452  0.8646  0.8150  0.8155  11.497  3.4705 9.0689  3.3710 2.427692       4.838156  
1 1 1 6  37 10 o 11.555  2.3196 1.5687  0.5896  0.9864  0.8438  2.1241  0.8241  9.5698  3.4447 13.540  3.1074 -3.969896      4.639158  
1 1 1 6  37 11 o 20.404  1.3581 4.3733  0.5530  4.7823  0.7994  3.9980  0.7659  21.342  1.8729 19.466  1.9672 1.876064       2.716202  
1 1 1 6  37 12 o 18.741  1.4647 3.7373  0.5448  3.1686  0.7528  4.3625  0.7894  17.177  2.1914 20.304  1.9439 -3.127460      2.929354  
1 1 1 6  37 13 o 12.182  2.1426 1.7654  0.5303  1.3082  0.7489  2.2253  0.7510  10.459  3.2448 13.905  2.7990 -3.445511      4.285263  
1 1 1 6  37 14 o 38.048  0.9053 14.856  0.6887  14.488  0.9756  15.223  0.9724  37.564  1.2986 38.533  1.2618 -0.9690742     1.810669  
1 1 1 6  37 15 o 14.422  1.9497 2.3913  0.5503  2.5990  0.7753  2.1806  0.7811  15.282  2.5368 13.563  2.9614 1.718273       3.899394  
1 1 1 6  37 16 o 17.816  1.5613 3.4759  0.5535  3.0755  0.7765  3.8894  0.7891  16.687  2.3268 18.944  2.0826 -2.257622      3.122663  
1 1 1 6  37 17 o 8.2438  2.2345 0.6806  0.5256  0.4256  0.7361  0.9459  0.7506  7.4648  3.0689 9.0227  3.2487 -1.557947      4.469040  
1 1 1 6  37 18 o 6.7966  2.1123 0.0956  0.5562  -0.0119 0.8162  0.1887  0.7600  6.6841  2.9843 6.9090  2.9902 -0.2248373     4.224603  
1 1 1 6  37 19 o 7.7078  2.2957 0.4620  0.6095  0.1822  0.8398  0.7733  0.8859  7.0082  3.0876 8.4075  3.3982 -1.399332      4.591446  
1 1 1 6  37 20 o 11.205  2.4833 1.7272  0.6361  2.1222  0.8933  1.3209  0.9060  12.530  3.4549 9.8796  3.5679 2.650479       4.966532  
1 1 1 6  37 21 o 25.768  2.1087 7.4413  1.0867  7.4413  1.0867  ?       ?       25.768  2.1087 ?       ?      ?              ?         
1 1 1 6  37 22 o 11.102  2.8521 1.8362  0.7190  1.6670  0.7986  2.5600  1.6520  10.862  3.3470 11.342  4.6190 -0.4798031     5.704188  
1 1 1 6  37 23 o 11.001  2.9866 1.5553  0.7095  1.1474  0.7698  3.8539  1.8275  9.0300  3.2863 12.973  4.9879 -3.942881      5.973181  
1 1 1 6  38 0  o 7.3609  3.8055 0.8784  0.7131  0.8784  0.7131  0.8784  0.7131  7.3609  3.8055 7.3609  3.8055 0.000000       0.000000  
1 1 1 6  38 1  o 25.161  1.1508 6.5495  0.5791  6.5667  0.8156  6.5319  0.8224  25.199  1.6183 25.123  1.6367 0.7631683E-01  2.301659  
1 1 1 6  38 2  o 25.616  1.1321 6.7710  0.5761  7.8755  0.8358  5.7714  0.7951  27.648  1.5114 23.584  1.6857 4.064173       2.264109  
1 1 1 6  38 3  o 8.5013  2.1096 0.6470  0.4967  -0.0020 0.7076  1.2774  0.6974  6.5206  2.8538 10.482  3.1076 -3.961471      4.219202  
1 1 1 6  38 4  o 9.2443  2.2426 0.9446  0.5057  0.7431  0.7188  1.1420  0.7115  8.5527  3.1676 9.9358  3.1753 -1.383104      4.485113  
1 1 1 6  38 5  o 17.272  1.6643 3.1845  0.5712  2.7754  0.7625  3.7075  0.8622  16.009  2.3814 18.535  2.3257 -2.526716      3.328683  
1 1 1 6  38 6  o 11.970  2.2721 1.7019  0.6119  0.7829  0.8613  2.6386  0.8695  8.8675  3.4212 15.073  2.9908 -6.205004      4.544185  
1 1 1 6  38 7  o 29.389  1.1999 9.0255  0.7052  9.2302  0.9996  8.8227  0.9949  29.732  1.6811 29.045  1.7126 0.6869431      2.399804  
1 1 1 6  38 8  o 8.2771  2.2778 0.6465  0.5403  0.5865  0.8186  0.6929  0.7192  8.2294  3.2912 8.3247  3.1497 -0.9535980E-01 4.555511  
1 1 1 6  38 9  o 8.7504  2.1942 0.7957  0.5020  0.4095  0.7050  1.1928  0.7149  7.4550  3.0239 10.046  3.1802 -2.590844      4.388321  
1 1 1 6  38 10 o 27.999  1.0830 8.1353  0.6058  8.6001  0.8619  7.6814  0.8517  28.813  1.4958 27.185  1.5665 1.628080       2.165949  
1 1 1 6  38 11 o 17.373  1.5506 3.2773  0.5365  3.5979  0.7590  2.9572  0.7585  18.294  2.0744 16.451  2.3053 1.842978       3.101272  
1 1 1 6  38 12 f 5.7779  1.8704 -0.3197 0.4960  -0.0569 0.7016  -0.5823 0.7015  6.2350  2.7757 5.3207  2.5078 0.9142351      3.740767  
1 1 1 6  38 13 o 6.5189  1.9913 -0.0482 0.5074  -0.6189 0.7144  0.5325  0.7207  5.3222  2.5160 7.7157  3.0871 -2.393430      3.982552  
1 1 1 6  38 14 o 36.573  0.9394 13.812  0.6860  12.755  0.9506  14.961  0.9909  35.092  1.3544 38.055  1.3020 -2.963184      1.878717  
1 1 1 6  38 15 o 8.0649  2.2388 0.6550  0.5318  0.8168  0.7446  0.4865  0.7598  8.5198  3.2103 7.6100  3.1214 0.9098554      4.477630  
1 1 1 6  38 16 o 6.7384  2.1283 0.0295  0.5885  -0.1629 0.8110  0.2435  0.8554  6.2992  2.8742 7.1776  3.1396 -0.8784618     4.256536  
1 1 1 6  38 17 o 9.5411  2.4150 1.1888  0.5954  0.8861  0.8420  1.4916  0.8422  8.6151  3.3704 10.467  3.4597 -1.852014      4.830059  
1 1 1 6  38 18 o 7.5476  2.1961 0.1116  0.6703  -1.7258 1.0891  1.2317  0.8503  5.4815  2.7078 9.6138  3.4582 -4.132360      4.392193  
1 1 1 6  38 19 o 12.657  2.3967 2.2658  0.6573  1.4666  0.9273  3.0726  0.9317  10.015  3.6105 15.298  3.1530 -5.283009      4.793453  
1 1 1 6  38 20 o 11.385  2.3785 1.4044  0.8147  3.9904  1.1990  -0.8138 1.1105  16.597  3.7067 6.1733  2.9815 10.42391       4.756967  
1 1 1 6  38 21 o 10.157  2.7626 1.7528  0.7946  1.5958  1.1598  1.8917  1.0909  9.7455  3.9092 10.569  3.9046 -0.8236103     5.525210  
1 1 1 6  39 0  o 4.8515  3.1413 0.1112  0.6965  0.1112  0.6965  0.1112  0.6965  4.8515  3.1413 4.8515  3.1413 0.000000       0.000000  
1 1 1 6  39 1  f 13.645  2.0575 2.1954  0.5507  2.4749  0.7367  1.8413  0.8291  15.009  2.4543 12.282  3.3030 2.726892       4.115059  
1 1 1 6  39 2  o 16.673  1.9729 3.2218  0.6173  4.4018  0.8856  2.1065  0.8610  20.191  2.1930 13.155  3.2801 7.036862       3.945701  
1 1 1 6  39 3  o 11.586  2.3988 1.6529  0.6000  2.0013  0.8601  1.3226  0.8374  12.759  3.3340 10.412  3.4500 2.347450       4.797668  
1 1 1 6  39 4  o 11.003  2.2259 1.4083  0.5968  0.3956  0.8430  2.4261  0.8451  7.7425  3.2415 14.263  3.0513 -6.520867      4.451775  
1 1 1 6  39 5  o 15.540  2.0798 2.8450  0.6225  3.0432  0.8953  2.6595  0.8661  16.119  2.8809 14.961  3.0003 1.158636       4.159506  
1 1 1 6  39 6  o 9.9751  2.2416 1.0653  0.5547  1.9993  0.8425  0.3506  0.7370  12.662  3.2954 7.2878  3.0396 5.374513       4.483196  
1 1 1 6  39 7  o 25.535  1.1683 6.8632  0.5937  6.0193  0.8271  7.7599  0.8526  23.852  1.7339 27.219  1.5661 -3.367811      2.336505  
1 1 1 6  39 8  o 7.9473  2.1822 0.5779  0.5118  0.2554  0.7130  0.9208  0.7351  6.9658  2.9516 8.9288  3.2149 -1.962996      4.364373  
1 1 1 6  39 9  o 9.1169  2.2417 0.9670  0.5102  1.2320  0.7231  0.7043  0.7200  10.017  3.2011 8.2164  3.1390 1.800871       4.483342  
1 1 1 6  39 10 o 8.0328  2.2018 0.6544  0.5055  0.6958  0.7113  0.6121  0.7184  8.1518  3.1183 7.9138  3.1093 0.2380157      4.403600  
1 1 1 6  39 11 o 12.446  2.1001 1.9063  0.5225  2.3390  0.7415  1.4796  0.7364  14.062  2.7343 10.830  3.1882 3.232081       4.200101  
1 1 1 6  39 12 o 12.031  2.2573 1.9073  0.5669  1.4551  0.8475  2.2735  0.7627  10.440  3.4707 13.622  2.8873 -3.181712      4.514653  
1 1 1 6  39 13 o 16.332  1.9860 3.2302  0.6329  3.3086  0.8738  3.1437  0.9181  16.791  2.6020 15.874  3.0010 0.9162626      3.972011  
1 1 1 6  39 14 o 17.849  1.7732 3.6867  0.6327  3.8026  0.9132  3.5797  0.8773  18.104  2.5219 17.593  2.4934 0.5114174      3.546408  
1 1 1 6  39 15 o 11.702  2.5470 2.0203  0.6948  1.3758  1.1272  2.4153  0.8824  9.8770  3.8902 13.528  3.2888 -3.650537      5.094093  
1 1 1 6  39 16 o 6.7115  2.1708 -0.0710 0.6668  0.3364  0.8991  -0.5690 0.9939  7.2641  3.1977 6.1590  2.9366 1.105028       4.341585  
1 1 1 6  39 17 o 8.2665  2.3738 0.6812  0.7010  1.4980  0.9295  -0.3960 1.0674  10.015  3.6144 6.5177  3.0784 3.497703       4.747662  
1 1 1 6  39 18 o 8.8130  2.5033 0.7795  0.7753  -0.4726 1.0751  2.1357  1.1190  6.3778  3.0441 11.248  3.9748 -4.870331      5.006588  
1 1 1 6  40 0  o 5.6925  3.7606 0.1325  1.0628  0.1325  1.0628  0.1325  1.0628  5.6925  3.7606 5.6925  3.7606 0.000000       0.000000  
1 1 1 6  40 1  o 11.766  2.6431 1.7801  0.7637  0.8590  1.0527  2.8036  1.1097  9.0513  3.6868 14.480  3.7883 -5.429215      5.286206  
1 1 1 6  40 2  o 9.6049  2.2660 0.9657  0.6674  -0.6949 1.0595  2.0582  0.8594  6.4916  3.0665 12.718  3.3369 -6.226591      4.531937  
1 1 1 6  40 3  o 8.2893  2.3293 0.6077  0.6140  0.0434  0.8823  1.1377  0.8550  6.9929  3.1129 9.5857  3.4658 -2.592771      4.658546  
1 1 1 6  40 4  o 10.946  2.4497 1.5514  0.6074  1.8813  0.8858  1.2586  0.8345  11.963  3.4886 9.9285  3.4400 2.034822       4.899338  
1 1 1 6  40 5  o 10.255  2.4960 1.3822  0.6197  1.4403  0.9025  1.3304  0.8524  10.411  3.5802 10.099  3.4787 0.3121634      4.991931  
1 1 1 6  40 6  o 6.0887  1.9836 -0.2673 0.5561  -0.1768 0.8481  -0.3357 0.7365  6.4197  2.9330 5.7576  2.6712 0.6620107      3.967142  
1 1 1 6  40 7  o 8.5608  2.3583 0.8503  0.5734  0.9788  0.9016  0.7630  0.7430  8.9287  3.4889 8.1929  3.1741 0.7357597      4.716698  
1 1 1 6  40 8  o 16.226  2.2187 3.6223  0.6529  2.4303  1.1022  4.2668  0.8104  12.842  3.9269 19.609  2.0665 -6.767325      4.437469  
1 1 1 6  40 9  o 14.965  2.6640 3.1482  0.8065  3.6977  1.1477  2.6122  1.1336  16.596  3.5605 13.334  3.9636 3.262658       5.328030  
1 1 1 6  40 10 o 10.489  2.4613 1.1142  0.7667  2.9462  1.1250  -0.4748 1.0478  14.410  3.8350 6.5666  3.0862 7.843874       4.922579  
1 1 1 6  40 11 o 7.8170  2.4127 0.3175  0.7295  0.9961  1.0778  -0.2562 0.9910  8.9918  3.7078 6.6422  3.0881 2.349553       4.825365  
1 1 1 6  40 12 o 12.330  2.7663 2.3176  0.8088  3.2859  1.1930  1.4941  1.1003  14.722  3.9635 9.9387  3.8601 4.782940       5.532643  
1 1 1 6  40 13 o 6.1511  2.1060 -0.7792 0.7574  -0.5236 0.9108  -1.3522 1.3635  5.9349  2.8222 6.3672  3.1266 -0.4323630     4.211965  
1 1 1 6  40 14 o 11.709  2.8037 2.2358  0.7819  2.3033  1.1238  2.1725  1.0885  11.843  3.9966 11.575  3.9333 0.2677698      5.607434  
1 1 1 6  40 15 o 8.6155  2.5547 1.0341  0.7414  1.1290  1.0803  0.9496  1.0194  8.8075  3.6773 8.4235  3.5474 0.3840179      5.109409  
1 1 1 6  41 0  o 17.027  2.7942 3.3367  0.8856  3.3367  0.8856  3.3367  0.8856  17.027  2.7942 17.027  2.7942 -0.000000      0.000000  
1 1 1 6  41 1  o 11.579  2.3198 1.7595  0.5635  2.1134  0.8405  1.4705  0.7596  12.641  3.2923 10.517  3.2690 2.124455       4.639557  
1 1 1 6  41 2  o 14.028  2.1555 2.4714  0.5849  2.7646  0.8819  2.2410  0.7816  14.747  3.0894 13.310  3.0068 1.436296       4.311087  
1 1 1 6  41 3  o 6.6081  2.1446 -0.1326 0.6474  0.0535  0.8445  -0.3980 1.0084  6.7126  3.0152 6.5037  3.0506 0.2089405      4.289259  
1 1 1 6  41 4  o 16.820  2.1713 3.4746  0.7063  2.9481  0.9090  4.2768  1.1221  15.158  3.1053 18.481  3.0357 -3.323137      4.342638  
1 1 1 6  41 5  f 9.5499  2.8217 1.2510  0.8776  1.0128  1.1132  1.6422  1.4264  8.9357  3.7319 10.164  4.2334 -1.228289      5.643488  
1 1 1 6  41 6  o 7.8838  2.5415 0.2006  0.8511  -0.2819 1.0693  1.0349  1.4061  6.7083  3.1457 9.0592  3.9928 -2.350893      5.083052  
1 1 1 6  41 7  o 8.7325  2.7200 0.7796  0.9116  0.2557  1.1747  1.5729  1.4454  7.6131  3.4698 9.8519  4.1897 -2.238731      5.439965  
1 1 1 6  41 8  o 15.272  3.3088 4.2016  1.1044  4.6248  1.6208  3.8348  1.5089  16.000  4.7362 14.543  4.6219 1.457181       6.617676  
1 1 1 6  41 9  o 7.2387  2.3902 -0.0334 0.8450  0.0357  1.0686  -0.1486 1.3806  7.0577  3.2526 7.4197  3.5033 -0.3619471     4.780391  
1 1 1 6  41 10 o 7.9351  2.3785 0.6597  0.6943  1.1302  0.9002  -0.0312 1.0909  8.9087  3.4851 6.9615  3.2379 1.947200       4.757060  
1 1 1 6  41 11 o 7.8571  2.3745 0.4216  0.6763  -0.2956 0.8607  1.5789  1.0933  5.9693  2.8033 9.7449  3.8335 -3.775629      4.749074  
1 1 1 6  42 0  o 13.752  4.2912 2.8230  1.0318  2.8230  1.0318  2.8230  1.0318  13.752  4.2912 13.752  4.2912 -0.000000      0.000000  
1 1 1 6  42 1  o 8.0294  2.4353 0.7456  0.7037  1.0011  1.0127  0.5070  0.9786  8.5283  3.5606 7.5305  3.3234 0.9978962      4.870562  
1 1 1 6  42 2  o 10.717  2.5389 1.8192  0.6663  2.1625  0.8944  1.3908  0.9990  12.020  3.5056 9.4144  3.6736 2.605917       5.077860  
1 1 1 6  42 3  o 7.7898  2.3548 0.6653  0.6453  0.4379  0.8518  0.9717  0.9887  7.1683  3.1343 8.4112  3.5152 -1.242839      4.709638  
1 1 1 6  42 4  o 8.1267  2.3301 0.7954  0.6242  0.2093  0.8763  1.3991  0.8893  6.7594  3.0519 9.4941  3.5219 -2.734655      4.660247  
1 1 1 6  42 5  f 13.637  2.3498 2.6899  0.6374  2.9378  0.8989  2.4392  0.9040  14.511  3.1841 12.763  3.4565 1.748776       4.699566  
1 1 1 7  0  1  o 415.476 3.2654 1727.22 27.130  1727.22 27.130  1727.22 27.130  415.476 3.2654 415.476 3.2654 0.000000       0.000000  
1 1 1 7  0  2  o 87.691  0.9018 76.923  1.5813  76.923  1.5813  76.923  1.5813  87.691  0.9018 87.691  0.9018 0.000000       0.000000  
1 1 1 7  0  3  o 184.439 1.4828 340.270 5.4691  340.270 5.4691  340.270 5.4691  184.439 1.4828 184.439 1.4828 -0.000000      0.000000  
1 1 1 7  0  4  o 156.686 1.2770 245.567 4.0012  245.567 4.0012  245.567 4.0012  156.686 1.2770 156.686 1.2770 -0.000000      0.000000  
1 1 1 7  0  5  o 255.856 2.0303 654.823 10.388  654.823 10.388  654.823 10.388  255.856 2.0303 255.856 2.0303 0.000000       0.000000  
1 1 1 7  0  6  o 160.201 1.3043 256.706 4.1784  256.706 4.1784  256.706 4.1784  160.201 1.3043 160.201 1.3043 0.000000       0.000000  
1 1 1 7  0  7  o 279.964 2.2189 784.026 12.422  784.026 12.422  784.026 12.422  279.964 2.2189 279.964 2.2189 0.000000       0.000000  
1 1 1 7  0  8  o 248.775 1.9809 619.055 9.8544  619.055 9.8544  619.055 9.8544  248.775 1.9809 248.775 1.9809 -0.000000      0.000000  
1 1 1 7  0  9  o 271.038 2.1546 734.815 11.678  734.815 11.678  734.815 11.678  271.038 2.1546 271.038 2.1546 0.000000       0.000000  
1 1 1 7  0  10 o 414.507 3.2628 1718.82 27.045  1718.82 27.045  1718.82 27.045  414.507 3.2628 414.507 3.2628 0.000000       0.000000  
1 1 1 7  0  11 o 207.308 1.6735 429.873 6.9374  429.873 6.9374  429.873 6.9374  207.308 1.6735 207.308 1.6735 0.000000       0.000000  
1 1 1 7  0  12 o 121.756 1.2249 148.294 2.9821  148.294 2.9821  148.294 2.9821  121.756 1.2249 121.756 1.2249 0.000000       0.000000  
1 1 1 7  0  13 o 175.719 1.4441 308.848 5.0742  308.848 5.0742  308.848 5.0742  175.719 1.4441 175.719 1.4441 -0.000000      0.000000  
1 1 1 7  0  15 o 13.397  2.6959 1.9948  0.6410  1.9948  0.6410  1.9948  0.6410  13.397  2.6959 13.397  2.6959 -0.000000      0.000000  
1 1 1 7  0  16 o 529.793 4.1671 2808.74 44.148  2808.74 44.148  2808.74 44.148  529.793 4.1671 529.793 4.1671 -0.000000      0.000000  
1 1 1 7  0  17 o 68.618  1.2063 47.130  1.6543  47.130  1.6543  47.130  1.6543  68.618  1.2063 68.618  1.2063 0.000000       0.000000  
1 1 1 7  0  18 o 201.929 1.9197 407.920 7.7513  407.920 7.7513  407.920 7.7513  201.929 1.9197 201.929 1.9197 -0.000000      0.000000  
1 1 1 7  0  19 o 93.539  1.3490 87.558  2.5224  87.558  2.5224  87.558  2.5224  93.539  1.3490 93.539  1.3490 -0.000000      0.000000  
1 1 1 7  0  20 o 121.413 1.1143 147.458 2.7053  147.458 2.7053  147.458 2.7053  121.413 1.1143 121.413 1.1143 -0.000000      0.000000  
1 1 1 7  0  21 o 158.076 1.3566 249.963 4.2884  249.963 4.2884  249.963 4.2884  158.076 1.3566 158.076 1.3566 -0.000000      0.000000  
1 1 1 7  0  22 o 176.710 1.4886 312.385 5.2600  312.385 5.2600  312.385 5.2600  176.710 1.4886 176.710 1.4886 -0.000000      0.000000  
1 1 1 7  0  23 o 242.570 1.9735 588.741 9.5729  588.741 9.5729  588.741 9.5729  242.570 1.9735 242.570 1.9735 -0.000000      0.000000  
1 1 1 7  0  24 o 152.893 1.3335 233.869 4.0769  233.869 4.0769  233.869 4.0769  152.893 1.3335 152.893 1.3335 -0.000000      0.000000  
1 1 1 7  0  25 o 45.762  0.9828 20.974  0.8986  20.974  0.8986  20.974  0.8986  45.762  0.9828 45.762  0.9828 0.000000       0.000000  
1 1 1 7  0  26 o 6.6934  3.5835 0.6486  0.6490  0.6486  0.6490  0.6486  0.6490  6.6934  3.5835 6.6934  3.5835 -0.000000      0.000000  
1 1 1 7  0  27 o 61.393  0.9386 37.725  1.1519  37.725  1.1519  37.725  1.1519  61.393  0.9386 61.393  0.9386 -0.000000      0.000000  
1 1 1 7  0  28 o 32.873  1.4031 10.872  0.9188  10.872  0.9188  10.872  0.9188  32.873  1.4031 32.873  1.4031 -0.000000      0.000000  
1 1 1 7  0  29 o 4.1821  2.8295 -0.2729 0.6715  -0.2729 0.6715  -0.2729 0.6715  4.1821  2.8295 4.1821  2.8295 -0.000000      0.000000  
1 1 1 7  0  30 o 5.6820  3.4305 0.3349  0.6967  0.3349  0.6967  0.3349  0.6967  5.6820  3.4305 5.6820  3.4305 -0.000000      0.000000  
1 1 1 7  0  31 o 45.248  1.2757 20.536  1.1524  20.536  1.1524  20.536  1.1524  45.248  1.2757 45.248  1.2757 -0.000000      0.000000  
1 1 1 7  0  32 o 215.940 2.5854 467.719 11.162  467.719 11.162  467.719 11.162  215.940 2.5854 215.940 2.5854 0.000000       0.000000  
1 1 1 7  0  33 o 7.6384  3.8341 0.8684  0.7121  0.8684  0.7121  0.8684  0.7121  7.6384  3.8341 7.6384  3.8341 -0.000000      0.000000  
1 1 1 7  0  34 o 44.955  1.1319 20.264  1.0163  20.264  1.0163  20.264  1.0163  44.955  1.1319 44.955  1.1319 -0.000000      0.000000  
1 1 1 7  0  35 o 11.816  4.1469 1.8434  0.8865  1.8434  0.8865  1.8434  0.8865  11.816  4.1469 11.816  4.1469 -0.000000      0.000000  
1 1 1 7  0  36 o 76.770  1.4567 59.102  2.2348  59.102  2.2348  59.102  2.2348  76.770  1.4567 76.770  1.4567 -0.000000      0.000000  
1 1 1 7  0  37 o 51.620  1.1636 26.723  1.2000  26.723  1.2000  26.723  1.2000  51.620  1.1636 51.620  1.1636 -0.000000      0.000000  
1 1 1 7  0  38 o 25.899  2.0024 6.8599  1.0250  6.8599  1.0250  6.8599  1.0250  25.899  2.0024 25.899  2.0024 -0.000000      0.000000  
1 1 1 7  0  39 o 6.4961  3.9076 0.4800  0.8965  0.4800  0.8965  0.4800  0.8965  6.4961  3.9076 6.4961  3.9076 -0.000000      0.000000  
1 1 1 7  0  40 o 40.986  1.2550 16.904  1.0266  16.904  1.0266  16.904  1.0266  40.986  1.2550 40.986  1.2550 -0.000000      0.000000  
1 1 1 7  0  41 o 7.0978  3.8476 0.7647  0.7559  0.7647  0.7559  0.7647  0.7559  7.0978  3.8476 7.0978  3.8476 0.000000       0.000000  
1 1 1 7  0  42 o 3.9130  2.7352 -0.5893 0.7486  -0.5893 0.7486  -0.5893 0.7486  3.9130  2.7352 3.9130  2.7352 0.000000       0.000000  
1 1 1 7  0  43 o 8.7515  3.9699 1.1816  0.7450  1.1816  0.7450  1.1816  0.7450  8.7515  3.9699 8.7515  3.9699 -0.000000      0.000000  
1 1 1 7  0  44 o 5.0718  3.2745 0.1315  0.7488  0.1315  0.7488  0.1315  0.7488  5.0718  3.2745 5.0718  3.2745 -0.000000      0.000000  
1 1 1 7  0  45 o 22.834  1.8461 5.4573  0.8323  5.4573  0.8323  5.4573  0.8323  22.834  1.8461 22.834  1.8461 0.000000       0.000000  
1 1 1 7  0  46 o 5.1238  3.5174 -0.3329 1.1026  -0.3329 1.1026  -0.3329 1.1026  5.1238  3.5174 5.1238  3.5174 -0.000000      0.000000  
1 1 1 7  0  47 o 12.625  4.1681 2.3151  0.9317  2.3151  0.9317  2.3151  0.9317  12.625  4.1681 12.625  4.1681 0.000000       0.000000  
1 1 1 7  0  48 o 8.5871  4.0580 1.3211  0.7826  1.3211  0.7826  1.3211  0.7826  8.5871  4.0580 8.5871  4.0580 -0.000000      0.000000  
1 1 1 7  1  0  o 233.156 1.8540 543.791 8.6442  543.791 8.6442  543.791 8.6442  233.156 1.8540 233.156 1.8540 -0.000000      0.000000  
1 1 1 7  1  1  o 185.472 1.1385 343.796 4.1732  345.805 6.4233  342.327 5.4896  185.938 1.7273 185.006 1.4836 0.9320068      2.276963  
1 1 1 7  1  2  o 110.279 0.6616 121.600 1.4590  120.493 2.0398  122.759 2.0876  109.766 0.9292 110.793 0.9421 -1.027367      1.323240  
1 1 1 7  1  3  o 145.720 0.8431 212.337 2.4569  213.985 3.5086  210.751 3.4416  146.275 1.1993 145.166 1.1854 1.109543       1.686265  
1 1 1 7  1  4  o 332.380 1.8529 1105.23 12.317  1108.03 17.477  1102.46 17.363  332.798 2.6257 331.962 2.6152 0.8361816      3.705899  
1 1 1 7  1  5  o 263.225 1.4755 693.037 7.7679  694.143 11.005  691.939 10.966  263.434 2.0887 263.016 2.0847 0.4183044      2.951051  
1 1 1 7  1  6  o 205.566 1.1642 422.621 4.7862  423.823 6.7914  421.435 6.7462  205.856 1.6496 205.275 1.6432 0.5806427      2.328339  
1 1 1 7  1  7  o 69.844  0.5369 48.484  0.7349  47.338  0.9437  50.250  1.1714  68.802  0.6858 70.886  0.8263 -2.084358      1.073771  
1 1 1 7  1  8  o 361.732 2.0166 1308.88 14.589  1312.18 20.695  1305.61 20.569  362.186 2.8570 361.278 2.8467 0.9084167      4.033117  
1 1 1 7  1  9  o 276.585 1.5530 765.033 8.5898  770.529 12.265  759.742 12.034  277.560 2.2095 275.611 2.1831 1.949097       3.106073  
1 1 1 7  1  10 o 229.566 1.2993 527.068 5.9653  527.952 8.4571  526.193 8.4155  229.758 1.8404 229.375 1.8344 0.3828583      2.598530  
1 1 1 7  1  11 o 156.438 1.2941 244.689 4.0476  247.406 5.8091  242.125 5.6427  157.281 1.8467 155.594 1.8133 1.687256       2.588129  
1 1 1 7  1  12 o 339.721 1.9743 1148.58 12.844  1134.40 15.955  1174.70 21.650  336.770 2.3688 342.671 3.1590 -5.900787      3.948503  
1 1 1 7  1  13 o 240.047 1.6699 575.693 7.5403  574.393 9.2077  578.339 13.138  239.646 1.9211 240.448 2.7320 -0.8023071     3.339817  
1 1 1 7  1  15 o 156.245 1.0725 244.140 3.3512  243.060 4.7019  245.255 4.7778  155.894 1.5080 156.596 1.5255 -0.7020416     2.145074  
1 1 1 7  1  16 o 100.620 0.7961 101.243 1.6019  100.707 2.2478  101.797 2.2835  100.349 1.1200 100.891 1.1317 -0.5411530     1.592182  
1 1 1 7  1  17 o 217.315 1.2514 472.335 5.4388  474.447 7.7307  470.265 7.6530  217.796 1.7748 216.834 1.7647 0.9616394      2.502796  
1 1 1 7  1  18 o 193.999 1.3904 375.487 5.0583  373.659 6.1550  379.290 8.8780  193.284 1.5922 194.715 2.2797 -1.431244      2.780716  
1 1 1 7  1  19 o 38.516  0.9411 15.031  0.7087  13.837  1.1017  15.873  0.9256  37.194  1.4810 39.838  1.1617 -2.643860      1.882206  
1 1 1 7  1  20 o 90.884  0.7258 82.815  1.3124  80.428  1.9430  84.818  1.7797  89.676  1.0834 92.092  0.9663 -2.416237      1.451670  
1 1 1 7  1  21 o 81.583  0.7427 66.565  1.2118  66.333  1.7077  66.801  1.7197  81.439  1.0485 81.726  1.0521 -0.2865753     1.485361  
1 1 1 7  1  22 o 38.944  0.7395 15.181  0.5753  14.338  0.8142  16.022  0.8130  37.862  1.0752 40.025  1.0157 -2.162521      1.479023  
1 1 1 7  1  23 o 263.072 1.5051 692.677 7.9191  692.660 11.203  692.693 11.195  263.069 2.1293 263.075 2.1278 -0.6408691E-02 3.010247  
1 1 1 7  1  24 o 83.439  0.6709 69.613  1.1194  68.513  1.5638  70.769  1.6030  82.763  0.9447 84.115  0.9529 -1.351540      1.341823  
1 1 1 7  1  25 o 71.577  0.6501 51.249  0.9307  51.018  1.3201  51.477  1.3123  71.417  0.9242 71.738  0.9147 -0.3205338     1.300297  
1 1 1 7  1  26 o 30.110  0.8770 9.0793  0.5273  8.4998  0.7450  9.6611  0.7465  29.146  1.2781 31.074  1.2011 -1.928431      1.753934  
1 1 1 7  1  27 o 120.961 0.8309 146.049 1.9405  147.787 3.2015  145.039 2.4398  121.518 1.3173 120.403 1.0132 1.115044       1.661866  
1 1 1 7  1  28 o 40.656  0.7554 16.506  0.5972  16.682  0.9673  16.397  0.7591  40.828  1.1846 40.484  0.9376 0.3442879      1.510788  
1 1 1 7  1  29 o 42.108  0.7530 17.663  0.6154  18.077  1.0050  17.414  0.7783  42.498  1.1824 41.718  0.9328 0.7799530      1.506045  
1 1 1 7  1  30 o 88.889  0.7313 79.210  1.2659  78.443  2.0325  79.696  1.6181  88.529  1.1479 89.248  0.9065 -0.7190933     1.462700  
1 1 1 7  1  31 o 128.689 0.9323 165.936 2.3779  165.086 3.6096  166.588 3.1606  128.385 1.4058 128.992 1.2251 -0.6070404     1.864694  
1 1 1 7  1  32 o 38.818  1.4154 15.328  0.9574  14.680  1.8753  15.557  1.1135  38.225  2.4530 39.411  1.4126 -1.186398      2.830708  
1 1 1 7  1  33 o 61.696  0.8409 37.652  0.9399  39.198  1.7677  37.043  1.1097  62.551  1.4130 60.840  0.9120 1.711407       1.681784  
1 1 1 7  1  34 o 27.586  1.2762 7.5011  0.6485  7.9923  1.1911  7.2942  0.7731  28.197  2.1121 26.975  1.4331 1.221510       2.552350  
1 1 1 7  1  35 o 48.181  0.9413 23.274  0.9067  24.070  1.2836  22.481  1.2810  49.006  1.3097 47.357  1.3525 1.648540       1.882667  
1 1 1 7  1  36 o 53.274  1.0825 28.468  1.1530  29.332  1.6578  27.658  1.6047  54.056  1.5334 52.492  1.5285 1.564426       2.165085  
1 1 1 7  1  37 o 45.965  1.1420 21.207  1.0489  19.989  1.4545  22.527  1.5139  44.589  1.6310 47.340  1.5990 -2.751476      2.284028  
1 1 1 7  1  38 o 13.566  2.3847 1.9654  0.6488  2.3073  0.9230  1.6315  0.9122  14.722  3.2232 12.410  3.5154 2.312285       4.769434  
1 1 1 7  1  39 o 43.250  0.9290 18.833  0.7999  18.664  1.1864  18.973  1.0831  43.059  1.3777 43.440  1.2467 -0.3812943     1.857996  
1 1 1 7  1  40 o 24.861  1.2552 6.0913  0.6134  7.2471  0.9852  5.3597  0.7839  26.719  1.8437 23.003  1.7038 3.716084       2.510396  
1 1 1 7  1  41 o 25.311  1.2281 6.5152  0.6113  6.6171  0.9585  6.4454  0.7938  25.434  1.8843 25.187  1.5757 0.2473526      2.456283  
1 1 1 7  1  42 o 16.921  1.7761 3.1156  0.5629  2.7390  0.8894  3.3674  0.7271  15.792  2.9259 18.049  2.0143 -2.257018      3.552246  
1 1 1 7  1  43 o 18.582  1.5502 3.5293  0.5639  4.0400  0.9164  3.2181  0.7153  19.580  2.3402 17.585  2.0339 1.994648       3.100484  
1 1 1 7  1  44 o 11.550  2.1896 1.6596  0.5559  0.8501  0.8794  2.1986  0.7175  9.1365  3.4752 13.963  2.6648 -4.826905      4.379297  
1 1 1 7  1  45 o 5.8432  1.9088 -0.4825 0.5439  -1.1593 0.8673  -0.0438 0.6983  5.3696  2.6004 6.3168  2.7950 -0.9472198     3.817647  
1 1 1 7  1  46 o 29.553  2.0536 10.676  1.0204  8.8455  1.9432  11.373  1.1991  26.445  3.6741 32.662  1.8356 -6.217001      4.107159  
1 1 1 7  1  47 o 12.933  2.4056 2.2718  0.6336  2.0199  0.9691  2.4598  0.8373  11.950  3.6880 13.916  3.0897 -1.966261      4.811178  
1 1 1 7  1  48 o 7.1844  2.1915 0.4126  0.5644  0.3002  0.9442  0.4751  0.7040  7.2390  3.2214 7.1298  2.9721 0.1091714      4.383044  
1 1 1 7  2  0  o 375.233 2.9523 1408.70 22.153  1408.70 22.153  1408.70 22.153  375.233 2.9523 375.233 2.9523 0.000000       0.000000  
1 1 1 7  2  1  o 162.149 0.9293 262.826 3.0119  266.690 4.3442  259.248 4.1796  163.296 1.3302 161.002 1.2980 2.293961       1.858523  
1 1 1 7  2  2  o 357.899 1.9926 1281.61 14.263  1281.16 20.155  1282.07 20.186  357.835 2.8163 357.963 2.8196 -0.1280823     3.985122  
1 1 1 7  2  3  o 38.400  0.4029 14.746  0.3094  14.744  0.4383  14.749  0.4369  38.397  0.5707 38.404  0.5688 -0.6759644E-02 0.8057578 
1 1 1 7  2  4  o 169.736 0.9709 288.129 3.2957  287.364 4.6388  288.908 4.6833  169.509 1.3683 169.963 1.3777 -0.4546204     1.941757  
1 1 1 7  2  5  o 99.158  0.7801 98.481  1.5435  90.896  2.1836  106.055 2.1821  95.336  1.1452 102.980 1.0595 -7.643478      1.560138  
1 1 1 7  2  6  o 303.608 1.6970 921.952 10.303  917.057 14.461  927.000 14.685  302.790 2.3879 304.426 2.4119 -1.636292      3.393978  
1 1 1 7  2  7  o 471.864 2.6205 2227.77 24.730  2226.36 34.937  2229.18 35.011  471.715 3.7032 472.013 3.7087 -0.2979126     5.240960  
1 1 1 7  2  8  o 343.598 1.9174 1180.75 13.174  1189.73 18.822  1172.12 18.446  344.878 2.7287 342.318 2.6943 2.560059       3.834742  
1 1 1 7  2  9  o 179.977 1.0333 323.938 3.7195  324.861 5.2765  323.026 5.2438  180.232 1.4638 179.723 1.4589 0.5094604      2.066653  
1 1 1 7  2  10 o 301.182 1.7424 907.837 10.173  909.443 12.895  905.191 16.555  301.544 2.1381 300.821 2.7517 0.7226257      3.484751  
1 1 1 7  2  11 o 351.982 2.0376 1235.66 13.797  1226.06 17.258  1252.64 22.968  350.111 2.4646 353.854 3.2454 -3.743195      4.075184  
1 1 1 7  2  12 f 370.397 2.1476 1366.20 15.252  1350.78 18.981  1394.29 25.624  367.481 2.5826 373.314 3.4320 -5.833038      4.295136  
1 1 1 7  2  13 o 179.633 2.0925 322.741 7.5176  322.741 7.5176  ?       ?       179.633 2.0925 ?       ?      ?              ?         
1 1 1 7  2  14 o 268.151 1.7518 718.979 9.3903  710.343 13.049  728.255 13.524  266.483 2.4483 269.820 2.5061 -3.337067      3.503521  
1 1 1 7  2  15 o 206.429 1.4471 429.001 5.7139  435.954 7.1389  416.607 9.5315  208.778 1.7097 204.079 2.3352 4.699158       2.894203  
1 1 1 7  2  16 o 281.421 1.5896 792.154 8.9461  788.175 12.554  796.260 12.752  280.703 2.2361 282.138 2.2599 -1.435059      3.179188  
1 1 1 7  2  17 f 61.080  0.8588 36.774  1.0415  32.624  1.3775  42.313  1.5913  57.115  1.2059 65.045  1.2232 -7.930233      1.717695  
1 1 1 7  2  18 o 261.622 1.8168 686.411 9.0084  689.841 11.106  679.810 15.404  262.602 2.1145 260.642 2.9550 1.959808       3.633588  
1 1 1 7  2  19 o 267.475 1.6433 716.384 8.7156  711.495 13.194  720.169 11.609  266.654 2.4740 268.295 2.1635 -1.640564      3.286524  
1 1 1 7  2  20 o 300.837 2.0954 901.938 11.776  917.008 20.853  894.882 14.270  302.623 3.4453 299.052 2.3858 3.571350       4.190739  
1 1 1 7  2  21 o 124.588 0.8051 155.222 2.0059  156.693 2.8666  153.810 2.8078  125.167 1.1451 124.010 1.1321 1.156731       1.610250  
1 1 1 7  2  22 o 234.044 1.3491 548.028 6.3140  544.573 8.8516  551.606 9.0093  233.294 1.8971 234.794 1.9186 -1.500061      2.698106  
1 1 1 7  2  23 o 68.043  0.6494 46.312  0.8592  46.279  1.3882  46.333  1.0940  68.022  1.0204 68.064  0.8036 -0.4207611E-01 1.298892  
1 1 1 7  2  24 o 125.624 0.8393 157.493 2.0380  159.345 3.3526  156.407 2.5667  126.203 1.3282 125.046 1.0263 1.157646       1.678558  
1 1 1 7  2  25 f 36.604  0.7633 13.321  0.5439  13.756  0.8829  13.056  0.6906  37.080  1.1905 36.127  0.9557 0.9528351      1.526661  
1 1 1 7  2  26 o 45.596  0.7008 20.815  0.6204  20.726  1.0052  20.870  0.7885  45.515  1.1043 45.677  0.8632 -0.1617622     1.401594  
1 1 1 7  2  27 o 160.291 1.0133 257.257 3.1502  256.895 5.1220  257.477 3.9952  160.181 1.5988 160.401 1.2454 -0.2202911     2.026608  
1 1 1 7  2  28 o 99.504  0.7498 98.781  1.4426  100.219 2.3728  97.938  1.8170  100.069 1.1856 98.940  0.9183 1.129349       1.499593  
1 1 1 7  2  29 o 71.920  0.6879 51.904  0.9642  51.091  1.5422  52.426  1.2355  71.452  1.0792 72.389  0.8534 -0.9372787     1.375824  
1 1 1 7  2  30 o 39.967  0.8034 16.127  0.6248  15.362  0.9946  16.625  0.8030  39.174  1.2695 40.760  0.9850 -1.586727      1.606803  
1 1 1 7  2  31 o 119.034 1.3280 139.455 2.4500  146.285 5.7756  137.956 2.7055  120.675 2.3930 117.393 1.1523 3.281784       2.656027  
1 1 1 7  2  32 o 28.962  1.7083 0.0000  0.0000  ?       ?       8.4073  0.9895  ?       ?      28.962  1.7083 ?              ?         
1 1 1 7  2  33 o 7.7756  2.2061 -0.0140 0.5657  0.7996  0.8627  -0.6277 0.7492  9.6970  3.4838 5.8542  2.7076 3.842786       4.412240  
1 1 1 7  2  34 o 88.185  0.8063 77.891  1.4119  77.836  2.1278  77.934  1.8872  88.149  1.2069 88.221  1.0696 -0.7186127E-01 1.612661  
1 1 1 7  2  35 o 66.977  0.8702 44.934  1.1643  44.598  1.6046  45.307  1.6920  66.716  1.2025 67.238  1.2582 -0.5219879     1.740475  
1 1 1 7  2  36 o 44.020  1.0175 19.206  0.8486  20.181  1.4724  18.721  1.0384  44.824  1.6424 43.216  1.2015 1.607948       2.034956  
1 1 1 7  2  37 f 45.515  1.0233 21.367  0.8904  18.710  1.4412  23.006  1.1324  43.133  1.6707 47.897  1.1821 -4.763840      2.046628  
1 1 1 7  2  38 o 34.743  1.0015 12.151  0.6795  12.047  1.0823  12.219  0.8730  34.600  1.5640 34.885  1.2513 -0.2854042     2.002970  
1 1 1 7  2  39 o 7.3174  2.2658 -0.1524 0.6320  -0.0986 0.8921  -0.2066 0.8953  7.4140  3.2247 7.2209  3.1838 0.1930966      4.531606  
1 1 1 7  2  40 o 8.4835  2.2748 0.1709  0.6232  -0.8478 0.8712  1.2384  0.8919  6.0369  2.8324 10.930  3.5603 -4.893114      4.549560  
1 1 1 7  2  41 o 18.831  1.6433 3.6429  0.6157  4.2026  0.9138  3.1775  0.8332  20.161  2.2663 17.501  2.3803 2.660019       3.286590  
1 1 1 7  2  42 o 32.335  1.0345 10.583  0.6533  10.921  1.0498  10.369  0.8346  32.696  1.6054 31.974  1.3051 0.7225151      2.069015  
1 1 1 7  2  43 o 22.096  1.3512 5.0904  0.5818  4.9083  0.9230  5.2105  0.7493  21.672  2.1295 22.519  1.6638 -0.8468533     2.702402  
1 1 1 7  2  44 o 10.029  2.3528 1.1691  0.5450  1.1467  0.8695  1.1837  0.6994  9.9863  3.5063 10.072  3.1381 -0.8548546E-01 4.705544  
1 1 1 7  2  45 o 7.4280  2.1622 0.3343  0.5420  -0.1877 0.8580  0.6809  0.6991  6.6461  3.0093 8.2100  3.1057 -1.563937      4.324445  
1 1 1 7  2  46 f 8.1549  2.5752 0.2362  0.8293  -0.6666 1.6519  0.5404  0.9589  8.0775  3.8220 8.2323  3.4524 -0.1547480     5.150348  
1 1 1 7  2  47 o 16.847  2.0077 3.4694  0.6435  3.1895  0.9874  3.6760  0.8484  15.748  3.2459 17.946  2.3637 -2.198467      4.015327  
1 1 1 7  2  48 o 11.081  2.3428 1.7926  0.5776  1.3966  0.9500  2.0247  0.7274  9.7077  3.6324 12.455  2.9599 -2.747497      4.685622  
1 1 1 7  3  0  o 47.979  0.6844 23.034  0.6565  23.034  0.6565  23.034  0.6565  47.979  0.6844 47.979  0.6844 0.000000       0.000000  
1 1 1 7  3  1  o 409.464 2.2762 1677.71 18.640  1672.86 26.248  1682.65 26.474  408.867 3.2099 410.060 3.2280 -1.193726      4.552310  
1 1 1 7  3  2  o 190.752 1.0822 363.912 4.1287  363.063 5.8203  364.772 5.8575  190.528 1.5274 190.976 1.5336 -0.4479370     2.164453  
1 1 1 7  3  3  o 236.112 1.3280 557.459 6.2691  551.929 8.7412  563.316 8.9960  234.907 1.8606 237.317 1.8954 -2.409958      2.655940  
1 1 1 7  3  4  o 443.308 2.4628 1966.51 21.836  1968.87 30.933  1964.17 30.828  443.573 3.4868 443.044 3.4791 0.5284119      4.925644  
1 1 1 7  3  5  o 304.025 1.6984 924.435 10.325  917.736 14.448  931.429 14.762  302.900 2.3849 305.150 2.4187 -2.250031      3.396749  
1 1 1 7  3  6  o 317.650 1.7740 1009.28 11.270  1010.18 15.957  1008.39 15.920  317.791 2.5107 317.510 2.5070 0.2810364      3.548026  
1 1 1 7  3  7  o 443.993 2.4681 1972.17 21.916  1968.00 30.878  1976.41 31.112  443.521 3.4810 444.465 3.4999 -0.9447937     4.936272  
1 1 1 7  3  8  o 139.546 1.0537 195.451 2.9159  188.941 4.3790  200.637 3.9085  137.449 1.5929 141.642 1.3797 -4.192307      2.107382  
1 1 1 7  3  9  o 130.181 0.7980 170.334 2.0287  173.585 2.6153  165.424 3.2147  131.749 0.9925 128.613 1.2497 3.135666       1.595918  
1 1 1 7  3  10 o 380.308 2.2033 1439.29 16.039  1421.12 19.909  1472.87 27.070  376.927 2.6410 383.689 3.5276 -6.761505      4.406696  
1 1 1 7  3  11 o 57.507  0.5778 33.092  0.6640  33.635  0.9245  32.514  0.9541  57.995  0.7971 57.020  0.8367 0.9749489      1.155580  
1 1 1 7  3  12 o 95.067  0.8148 90.090  1.5058  89.158  1.9110  91.615  2.4453  94.422  1.0120 95.713  1.2774 -1.290756      1.629691  
1 1 1 7  3  13 o 220.641 1.5480 485.575 6.3960  483.094 7.7720  490.783 11.259  219.778 1.7681 221.504 2.5414 -1.725525      3.095962  
1 1 1 7  3  14 o 124.246 0.8350 154.413 2.0530  154.604 2.7140  154.158 3.1390  124.336 1.0914 124.155 1.2641 0.1806488      1.670083  
1 1 1 7  3  15 o 37.219  0.8597 13.792  0.6154  13.634  0.7688  14.075  1.0267  36.923  1.0411 37.514  1.3684 -0.5912285     1.719411  
1 1 1 7  3  16 o 80.179  0.7873 64.283  1.2319  64.255  1.5780  64.327  1.9714  80.157  0.9843 80.201  1.2290 -0.4338074E-01 1.574613  
1 1 1 7  3  17 o 333.661 2.2935 1114.66 14.447  1115.84 17.722  1112.31 24.947  333.964 2.6533 333.358 3.7417 0.6062317      4.586961  
1 1 1 7  3  18 o 413.978 2.3134 1715.29 19.154  1716.93 27.121  1713.67 27.056  414.175 3.2741 413.782 3.2693 0.3927917      4.626873  
1 1 1 7  3  19 o 86.405  0.6687 75.197  1.1335  71.799  1.7641  77.587  1.4793  84.729  1.0410 88.080  0.8398 -3.350540      1.337493  
1 1 1 7  3  20 o 204.705 1.4717 416.405 5.6084  426.991 10.018  411.571 6.7687  206.570 2.4247 202.841 1.6685 3.729080       2.943319  
1 1 1 7  3  21 o 163.222 1.0608 266.374 3.4282  267.354 5.2366  265.638 4.5352  163.481 1.6016 162.963 1.3915 0.5186005      2.121630  
1 1 1 7  3  22 o 32.428  0.8677 10.476  0.5593  10.887  0.8456  10.156  0.7458  32.991  1.2815 31.864  1.1702 1.126486       1.735429  
1 1 1 7  3  23 o 19.578  1.2077 3.7518  0.4600  4.1865  0.7591  3.4995  0.5783  20.454  1.8557 18.702  1.5461 1.751228       2.415375  
1 1 1 7  3  24 o 40.717  0.7188 16.405  0.5682  17.311  0.9333  15.871  0.7163  41.599  1.1218 39.835  0.8990 1.764671       1.437592  
1 1 1 7  3  25 o 109.630 0.7720 120.163 1.6402  120.523 2.6751  119.947 2.0764  109.756 1.2186 109.504 0.9481 0.2522278      1.544001  
1 1 1 7  3  26 o 147.368 0.9464 217.339 2.7035  217.244 4.4026  217.397 3.4254  147.330 1.4941 147.406 1.1619 -0.7621765E-01 1.892727  
1 1 1 7  3  27 o 115.608 0.8053 134.016 1.8121  132.522 2.9117  134.960 2.3150  115.072 1.2652 116.144 0.9966 -1.071205      1.610562  
1 1 1 7  3  28 o 117.128 0.9418 136.464 1.9767  139.280 3.7681  135.395 2.3217  117.930 1.5976 116.326 0.9979 1.604225       1.883684  
1 1 1 7  3  29 o 30.215  1.0467 8.9649  0.5779  9.5761  1.0775  8.7180  0.6848  30.915  1.7426 29.514  1.1601 1.401711       2.093416  
1 1 1 7  3  30 o 71.187  0.8043 49.787  1.0262  52.825  1.9736  48.661  1.2014  72.634  1.3586 69.740  0.8613 2.894577       1.608633  
1 1 1 7  3  31 o 19.436  1.9391 4.0833  0.6880  2.9390  1.0690  4.8923  0.8989  16.789  3.3013 22.083  2.0352 -5.293879      3.878230  
1 1 1 7  3  32 o 55.439  1.1868 31.257  1.1657  29.831  2.2240  31.797  1.3688  54.524  2.0395 56.354  1.2145 -1.829758      2.373687  
1 1 1 7  3  33 o 52.401  0.7757 27.519  0.7912  27.358  1.2728  27.620  1.0101  52.270  1.2175 52.533  0.9614 -0.2629852     1.551324  
1 1 1 7  3  34 o 27.348  1.1492 7.5263  0.6102  7.4010  0.9856  7.6041  0.7770  27.153  1.8149 27.544  1.4104 -0.3909378     2.298485  
1 1 1 7  3  35 o 32.695  1.1358 10.734  0.7422  10.549  1.0632  10.909  1.0367  32.418  1.6399 32.972  1.5721 -0.5531311     2.271671  
1 1 1 7  3  36 o 47.179  0.8587 22.215  0.7882  22.736  1.2788  21.896  1.0010  47.610  1.3429 46.749  1.0706 0.8615685      1.717462  
1 1 1 7  3  37 o 49.688  0.9915 24.668  0.9405  25.192  1.5953  24.389  1.1643  50.061  1.5934 49.315  1.1805 0.7467041      1.983018  
1 1 1 7  3  38 o 39.330  0.9333 15.609  0.7151  15.229  1.1418  15.855  0.9174  38.913  1.4671 39.747  1.1540 -0.8340302     1.866578  
1 1 1 7  3  39 o 14.929  2.0874 2.5429  0.5880  1.5712  0.9286  3.1932  0.7597  12.136  3.5826 17.722  2.1433 -5.585869      4.174786  
1 1 1 7  3  40 o 6.9609  2.1239 -0.2871 0.5540  0.4467  0.8770  -0.7744 0.7147  8.5520  3.4114 5.3698  2.5310 3.182265       4.247795  
1 1 1 7  3  41 o 7.6148  2.2795 0.0816  0.6140  0.4324  0.8612  -0.2812 0.8758  8.3523  3.3609 6.8773  3.0803 1.474970       4.558952  
1 1 1 7  3  42 o 18.352  1.7454 3.5448  0.6396  3.3220  0.9032  3.7689  0.9059  17.744  2.5450 18.959  2.3891 -1.214645      3.490718  
1 1 1 7  3  43 o 22.755  1.3873 5.3930  0.6256  5.2627  0.9430  5.4954  0.8361  22.446  2.1005 23.063  1.8127 -0.6166649     2.774553  
1 1 1 7  3  44 o 15.333  1.9020 2.6107  0.5575  2.7444  0.8899  2.5243  0.7152  15.389  2.9985 15.277  2.3408 0.1117544      3.804008  
1 1 1 7  3  45 o 10.135  2.4676 1.2482  0.5882  1.0736  1.0859  1.3206  0.6997  9.7951  3.8286 10.474  3.1141 -0.6789408     4.935106  
1 1 1 7  3  46 o 8.3305  2.6460 0.2611  0.8291  0.2002  1.6638  0.2812  0.9562  8.9815  4.1055 7.6795  3.3393 1.302033       5.292062  
1 1 1 7  3  47 o 15.358  2.1095 2.9600  0.6238  2.5910  0.9484  3.2413  0.8281  13.953  3.4203 16.763  2.4701 -2.810116      4.218983  
1 1 1 7  3  48 o 9.8306  2.4150 1.2636  0.5704  1.9756  0.9539  0.8672  0.7117  11.419  3.6794 8.2420  3.1289 3.177210       4.829932  
1 1 1 7  4  0  o 115.724 0.9756 133.953 2.2578  133.953 2.2578  133.953 2.2578  115.724 0.9756 115.724 0.9756 0.000000       0.000000  
1 1 1 7  4  1  o 126.922 0.7449 161.102 1.8909  160.930 2.6670  161.276 2.6813  126.854 1.0512 126.991 1.0557 -0.1363068     1.489837  
1 1 1 7  4  2  o 329.291 1.8372 1084.45 12.096  1073.88 16.868  1095.64 17.355  327.641 2.5742 330.941 2.6221 -3.299927      3.674450  
1 1 1 7  4  3  o 227.171 1.2805 515.941 5.8154  522.974 8.3706  509.379 8.0852  228.666 1.8303 225.675 1.7913 2.990997       2.561034  
1 1 1 7  4  4  o 94.462  0.6877 89.176  1.2984  87.690  1.7981  90.795  1.8769  93.641  0.9601 95.284  0.9849 -1.643143      1.375445  
1 1 1 7  4  5  o 143.162 0.8994 204.257 2.5351  208.943 3.9696  201.028 3.2944  144.543 1.3732 141.780 1.1618 2.762482       1.798706  
1 1 1 7  4  6  o 69.944  0.6749 48.221  0.8915  46.858  1.0863  51.033  1.5599  68.452  0.7935 71.436  1.0918 -2.984138      1.349707  
1 1 1 7  4  7  o 294.068 1.7022 864.651 9.6766  863.815 12.206  866.065 15.875  293.884 2.0767 294.251 2.6976 -0.3667603     3.404363  
1 1 1 7  4  8  f 371.247 2.1406 1377.41 15.351  1373.74 19.333  1383.65 25.251  370.595 2.6084 371.898 3.3948 -1.302917      4.281196  
1 1 1 7  4  9  o 370.113 2.1430 1364.97 15.217  1351.66 18.959  1389.07 25.513  367.604 2.5787 372.622 3.4234 -5.017609      4.285921  
1 1 1 7  4  10 o 148.409 1.0263 221.398 2.7745  223.027 3.3073  217.528 5.0977  149.337 1.1073 147.480 1.7283 1.857742       2.052580  
1 1 1 7  4  11 o 325.262 2.1460 1061.48 12.693  1065.92 15.099  1050.78 23.435  326.450 2.3126 324.073 3.6157 2.376801       4.292002  
1 1 1 7  4  12 o 372.119 2.5453 1385.97 17.868  1386.96 21.898  1384.01 30.907  372.351 2.9405 371.887 4.1555 0.4641724      5.090630  
1 1 1 7  4  13 o 317.042 1.9256 1004.55 12.056  999.549 15.824  1011.48 18.614  316.109 2.5029 317.974 2.9269 -1.864044      3.851145  
1 1 1 7  4  14 o 130.472 0.8342 169.629 2.0897  168.080 2.6062  172.418 3.4971  129.642 1.0052 131.302 1.3317 -1.659973      1.668467  
1 1 1 7  4  15 o 306.146 2.8161 938.222 14.916  938.343 17.215  937.856 29.875  306.255 2.8105 306.037 4.8810 0.2182007      5.632298  
1 1 1 7  4  16 o 84.828  0.7861 69.701  1.2101  66.790  1.4223  77.329  2.3026  81.724  0.8702 87.933  1.3093 -6.209000      1.572120  
1 1 1 7  4  17 o 132.125 0.9426 174.536 2.4901  176.740 3.5746  172.458 3.4707  132.935 1.3445 131.316 1.3215 1.619614       1.885198  
1 1 1 7  4  18 o 207.019 1.2360 428.522 4.9554  429.334 8.0937  428.035 6.2674  207.169 1.9534 206.869 1.5148 0.2996979      2.471943  
1 1 1 7  4  19 o 96.896  0.6995 94.628  1.3363  89.157  2.0366  98.764  1.7708  94.417  1.0785 99.376  0.8910 -4.958778      1.398941  
1 1 1 7  4  20 o 122.325 0.9719 149.598 2.2454  149.873 3.8780  149.460 2.7540  122.405 1.5841 122.245 1.1264 0.1602936      1.943739  
1 1 1 7  4  21 o 95.855  0.8455 92.615  1.5524  89.374  2.5771  94.461  1.9448  94.525  1.3632 97.184  1.0006 -2.658684      1.691000  
1 1 1 7  4  22 o 65.823  0.6442 43.001  0.8189  44.590  1.3581  42.094  1.0265  66.770  1.0170 64.876  0.7912 1.893532       1.288467  
1 1 1 7  4  23 o 99.599  0.7654 98.750  1.5030  101.970 2.3482  96.516  1.9561  100.965 1.1629 98.232  0.9957 2.733513       1.530890  
1 1 1 7  4  24 o 89.182  0.6909 79.919  1.2051  77.780  1.9028  81.352  1.5572  88.178  1.0789 90.186  0.8633 -2.007263      1.381822  
1 1 1 7  4  25 o 55.565  0.7711 29.291  0.7557  34.294  1.5238  27.660  0.8702  58.544  1.3014 52.586  0.8274 5.958023       1.542187  
1 1 1 7  4  26 o 139.459 1.0434 194.826 2.6357  194.250 4.9070  195.059 3.1248  139.289 1.7614 139.629 1.1190 -0.3401489     2.086796  
1 1 1 7  4  27 o 52.925  0.8163 28.180  0.8200  27.551  1.3933  28.514  1.0143  52.464  1.3279 53.386  0.9499 -0.9210281     1.632698  
1 1 1 7  4  28 o 117.092 0.9390 137.339 1.9925  137.030 3.7073  137.464 2.3627  116.974 1.5847 117.210 1.0079 -0.2366180     1.878027  
1 1 1 7  4  29 o 90.114  0.7614 81.476  1.3669  78.554  2.0032  84.022  1.8700  88.595  1.1305 91.633  1.0204 -3.038048      1.522899  
1 1 1 7  4  30 o 60.252  0.7339 36.365  0.8789  36.028  1.3154  36.636  1.1813  59.997  1.0962 60.507  0.9762 -0.5093384     1.467814  
1 1 1 7  4  31 o 75.556  0.8532 56.950  1.2148  57.756  2.1136  56.552  1.4845  75.940  1.3916 75.173  0.9874 0.7677765      1.706331  
1 1 1 7  4  32 o 19.302  1.8689 4.0172  0.6363  3.2395  1.1014  4.4068  0.7795  17.644  3.2425 20.961  1.8594 -3.317009      3.737764  
1 1 1 7  4  33 o 65.814  0.7392 43.256  0.9413  43.766  1.5447  42.955  1.1873  66.114  1.1682 65.515  0.9061 0.5984192      1.478434  
1 1 1 7  4  34 o 46.640  0.8630 21.763  0.7988  22.006  1.2104  21.575  1.0632  46.866  1.2913 46.414  1.1453 0.4519119      1.726049  
1 1 1 7  4  35 o 8.7239  2.4464 0.4025  0.6403  0.6105  0.9168  0.2045  0.8948  9.2748  3.5423 8.1729  3.3752 1.101888       4.892869  
1 1 1 7  4  36 o 39.315  0.9365 15.407  0.7159  15.913  1.1656  15.100  0.9072  39.818  1.4636 38.813  1.1687 1.005211       1.873012  
1 1 1 7  4  37 o 39.407  1.1054 15.511  0.8318  15.928  1.4119  15.289  1.0294  39.782  1.7745 39.032  1.3186 0.7497978      2.210803  
1 1 1 7  4  38 o 38.768  0.9513 14.956  0.7208  15.796  1.1626  14.432  0.9186  39.625  1.4670 37.911  1.2115 1.714294       1.902608  
1 1 1 7  4  39 o 33.563  1.0274 11.233  0.6763  11.958  1.0810  10.767  0.8669  34.421  1.5703 32.705  1.3252 1.715981       2.054776  
1 1 1 7  4  40 o 18.734  1.5916 3.4494  0.5842  4.5216  0.9383  2.7707  0.7466  21.020  2.2321 16.448  2.2696 4.571913       3.183268  
1 1 1 7  4  41 o 21.443  1.4533 4.6977  0.6013  4.8930  0.9980  4.5864  0.7535  21.711  2.2984 21.176  1.7791 0.5349941      2.906555  
1 1 1 7  4  42 o 24.618  1.2533 6.1709  0.6037  6.4926  0.9689  5.9668  0.7718  25.076  1.9319 24.160  1.5972 0.9161625      2.506652  
1 1 1 7  4  43 o 25.649  1.3356 6.8222  0.6851  6.8051  0.9696  6.8393  0.9683  25.615  1.8926 25.683  1.8851 -0.6793785E-01 2.671280  
1 1 1 7  4  44 o 21.207  1.5571 4.8343  0.6582  5.3151  0.9381  4.3680  0.9237  22.311  2.1022 20.103  2.2975 2.208818       3.114151  
1 1 1 7  4  45 o 7.9432  2.1872 0.2860  0.5469  1.2830  0.8604  -0.3900 0.7085  10.212  3.4971 5.6747  2.6278 4.536992       4.374333  
1 1 1 7  4  46 o 16.012  2.7203 3.7110  0.8469  2.7753  1.6097  4.0691  0.9959  13.174  4.7561 18.850  2.6416 -5.676467      5.440510  
1 1 1 7  4  47 o 10.370  2.1930 1.4483  0.5768  0.4009  0.9129  2.1442  0.7441  7.5997  3.2830 13.141  2.9085 -5.541442      4.386032  
1 1 1 7  4  48 o 12.019  2.3440 2.0584  0.5779  1.9100  0.9674  2.1408  0.7205  11.141  3.7080 12.897  2.8686 -1.755225      4.688065  
1 1 1 7  5  0  o 76.987  0.7125 59.286  1.0968  59.286  1.0968  59.286  1.0968  76.987  0.7125 76.987  0.7125 0.000000       0.000000  
1 1 1 7  5  1  o 257.896 1.4470 665.069 7.4612  658.665 10.406  671.845 10.704  256.619 2.0274 259.172 2.0651 -2.553680      2.893978  
1 1 1 7  5  2  f 173.970 0.9935 302.655 3.4563  300.959 4.8452  304.412 4.9319  173.474 1.3965 174.466 1.4134 -0.9920959     1.986985  
1 1 1 7  5  3  o 267.854 1.5036 716.228 8.0372  737.382 11.830  698.095 10.953  271.519 2.1785 264.189 2.0730 7.329651       3.007155  
1 1 1 7  5  4  o 466.932 2.5958 2181.46 24.241  2184.71 34.354  2178.23 34.212  467.279 3.6759 466.585 3.6662 0.6934204      5.191674  
1 1 1 7  5  5  o 302.166 2.0885 909.343 11.766  902.375 14.232  924.390 20.914  300.363 2.3691 303.969 3.4402 -3.605835      4.177032  
1 1 1 7  5  6  o 95.069  0.7721 90.540  1.4310  91.087  1.8324  89.686  2.2909  95.438  0.9600 94.700  1.2096 0.7375793      1.544230  
1 1 1 7  5  7  o 253.779 1.4728 645.297 7.2612  649.070 9.2440  639.219 11.733  254.753 1.8143 252.803 2.3206 1.949951       2.945653  
1 1 1 7  5  8  o 239.525 1.4029 572.306 6.4596  568.426 8.0736  579.208 10.768  238.404 1.6933 240.645 2.2374 -2.240936      2.805872  
1 1 1 7  5  9  o 56.270  0.7926 31.664  0.8920  31.664  0.8920  ?       ?       56.270  0.7926 ?       ?      ?              ?         
1 1 1 7  5  10 o 143.120 1.0890 205.495 3.0662  208.521 4.0069  201.219 4.7630  144.397 1.3875 141.844 1.6790 2.553192       2.178054  
1 1 1 7  5  11 o 434.063 2.9673 1882.34 24.191  1876.42 29.492  1894.52 42.293  433.075 3.4049 435.051 4.8607 -1.976593      5.934625  
1 1 1 7  5  12 o 216.766 1.5252 467.537 6.1558  463.366 7.4351  476.629 10.977  215.245 1.7271 218.288 2.5143 -3.042648      3.050331  
1 1 1 7  5  13 o 16.925  1.0994 2.9008  0.3506  2.9757  0.4321  2.7562  0.6000  17.250  1.2525 16.600  1.8073 0.6492176      2.198888  
1 1 1 7  5  14 o 276.876 1.8011 766.736 9.9716  773.339 14.272  760.440 13.938  278.040 2.5666 275.713 2.5276 2.327026       3.602219  
1 1 1 7  5  15 o 83.366  0.8542 69.295  1.4211  72.572  2.0951  66.503  1.9340  85.185  1.2297 81.546  1.1858 3.639008       1.708356  
1 1 1 7  5  16 o 73.758  0.6764 53.347  0.9620  50.642  1.1960  58.303  1.6190  71.162  0.8403 76.354  1.0602 -5.191994      1.352857  
1 1 1 7  5  17 o 139.547 0.8599 194.746 2.3999  195.583 3.4157  193.929 3.3726  139.843 1.2213 139.251 1.2110 0.5925293      1.719879  
1 1 1 7  5  18 o 289.898 1.6411 840.534 9.5112  830.488 13.230  851.279 13.683  288.108 2.2961 291.688 2.3454 -3.580688      3.282228  
1 1 1 7  5  19 o 439.823 2.5361 1937.54 21.617  1935.70 35.221  1938.66 27.381  439.578 4.0062 440.068 3.1110 -0.4898071     5.072281  
1 1 1 7  5  20 o 103.523 0.7403 106.462 1.4727  109.763 2.4682  104.637 1.8351  104.759 1.1780 102.287 0.8970 2.471390       1.480676  
1 1 1 7  5  21 o 162.284 1.2049 262.754 3.6737  265.576 6.4258  261.383 4.4776  162.917 1.9721 161.650 1.3850 1.266983       2.409849  
1 1 1 7  5  22 o 135.511 0.8787 183.653 2.3105  183.807 3.7541  183.558 2.9314  135.552 1.3847 135.469 1.0820 0.8273315E-01  1.757301  
1 1 1 7  5  23 o 149.258 0.9502 222.914 2.7478  222.706 4.4799  223.040 3.4791  149.194 1.5014 149.322 1.1650 -0.1275635     1.900324  
1 1 1 7  5  24 o 32.578  0.9707 11.156  0.5652  9.3886  1.0264  11.926  0.6771  30.628  1.6756 34.528  0.9804 -3.900492      1.941357  
1 1 1 7  5  25 o 104.333 0.8685 108.525 1.6334  109.800 3.0766  108.024 1.9276  104.747 1.4686 103.919 0.9274 0.8277054      1.736908  
1 1 1 7  5  26 o 109.179 0.8187 119.228 1.7708  119.559 2.6980  118.977 2.3471  109.308 1.2341 109.050 1.0761 0.2580566      1.637437  
1 1 1 7  5  27 o 90.801  0.7996 82.339  1.4501  79.477  1.9883  85.591  2.1194  89.120  1.1156 92.482  1.1458 -3.362625      1.599184  
1 1 1 7  5  28 o 109.381 0.8270 119.732 1.7949  119.803 2.7147  119.677 2.3925  109.404 1.2407 109.357 1.0939 0.4647827E-01  1.654044  
1 1 1 7  5  29 o 17.021  1.4744 2.9512  0.4838  2.7212  0.7807  3.0946  0.6165  16.467  2.3706 17.574  1.7539 -1.107449      2.948850  
1 1 1 7  5  30 o 41.251  0.8226 17.064  0.6731  16.799  1.0152  17.271  0.8992  40.962  1.2391 41.540  1.0823 -0.5777283     1.645232  
1 1 1 7  5  31 o 91.656  0.8855 85.217  1.5581  80.014  2.5535  88.302  1.9667  89.381  1.4284 93.930  1.0469 -4.548943      1.770974  
1 1 1 7  5  32 o 71.945  0.8608 52.288  1.1829  50.259  1.9736  53.425  1.4777  70.831  1.3932 73.058  1.0113 -2.227646      1.721552  
1 1 1 7  5  33 o 33.879  1.0752 10.953  0.6684  12.891  1.2624  10.198  0.7878  35.848  1.7607 31.910  1.2345 3.937906       2.150360  
1 1 1 7  5  34 f 70.935  0.9380 49.898  1.2962  48.218  1.6430  52.667  2.1095  69.385  1.1840 72.486  1.4551 -3.101883      1.875936  
1 1 1 7  5  35 o 77.711  0.7917 60.505  1.2171  60.507  1.8636  60.503  1.6073  77.701  1.1992 77.721  1.0340 -0.1929474E-01 1.583439  
1 1 1 7  5  36 o 44.852  0.8693 19.943  0.7598  21.167  1.2369  19.201  0.9630  45.933  1.3465 43.771  1.1000 2.162174       1.738675  
1 1 1 7  5  37 o 14.231  2.4722 2.2399  0.6881  1.7385  1.1497  2.5198  0.8589  12.961  4.0204 15.502  2.8782 -2.541419      4.944489  
1 1 1 7  5  38 o 19.753  1.6362 3.9793  0.6385  3.8564  0.9735  4.0722  0.8459  19.458  2.5015 20.048  2.1098 -0.5899315     3.272433  
1 1 1 7  5  39 o 58.319  0.7936 34.272  0.9032  33.748  1.4389  34.613  1.1603  57.918  1.2422 58.720  0.9880 -0.8021812     1.587177  
1 1 1 7  5  40 o 10.268  2.3635 1.0366  0.5504  1.3911  0.8796  0.8085  0.7055  11.400  3.5127 9.1369  3.1632 2.262773       4.727028  
1 1 1 7  5  41 o 25.837  1.2017 6.6795  0.6069  7.4826  0.9879  6.1925  0.7692  27.015  1.8284 24.659  1.5597 2.355820       2.403304  
1 1 1 7  5  42 o 10.360  2.3243 1.1938  0.5400  1.0212  0.8698  1.3020  0.6889  9.9246  3.5048 10.796  3.0537 -0.8715458     4.648548  
1 1 1 7  5  43 o 15.156  1.9222 2.3872  0.5580  3.3047  0.9071  1.8288  0.7077  17.554  2.5837 12.757  2.8467 4.796535       3.844318  
1 1 1 7  5  44 o 14.859  2.0028 2.5645  0.5645  2.3009  0.8979  2.7367  0.7259  13.812  3.2923 15.907  2.2817 -2.095443      4.005672  
1 1 1 7  5  45 o 7.2926  2.2233 0.1396  0.6115  0.5871  0.8580  -0.3225 0.8719  8.1729  3.3287 6.4122  2.9481 1.760755       4.446518  
1 1 1 7  5  46 f 9.3387  2.9267 0.7287  1.0873  0.6364  1.5153  0.8266  1.5611  9.1756  4.0822 9.5018  4.1949 -0.3262215     5.853333  
1 1 1 7  5  47 o 6.8590  2.1090 0.2041  0.5527  -0.1995 0.8761  0.4709  0.7123  6.4133  2.9514 7.3046  3.0136 -0.8912215     4.218096  
1 1 1 7  5  48 o 6.3868  2.0133 0.0202  0.5605  -0.8120 0.9186  0.5138  0.7075  5.5876  2.7008 7.1859  2.9865 -1.598391      4.026586  
1 1 1 7  6  0  o 273.330 2.5124 747.382 13.732  747.382 13.732  747.382 13.732  273.330 2.5124 273.330 2.5124 0.000000       0.000000  
1 1 1 7  6  1  o 375.551 2.0948 1410.89 15.734  1412.10 22.267  1409.69 22.236  375.711 2.9634 375.390 2.9617 0.3205566      4.189672  
1 1 1 7  6  2  o 207.135 1.1772 429.032 4.8758  432.423 6.9719  425.786 6.8214  207.936 1.6765 206.334 1.6530 1.601578       2.354340  
1 1 1 7  6  3  o 334.680 2.1606 1119.52 14.448  1141.37 20.987  1099.84 19.919  337.779 3.1066 331.580 3.0037 6.198334       4.321193  
1 1 1 7  6  4  o 145.906 1.0720 211.186 2.8749  208.604 3.4333  217.244 5.2595  144.428 1.1886 147.383 1.7843 -2.955750      2.143914  
1 1 1 7  6  5  o 166.885 1.0472 277.990 3.4411  275.495 4.4797  281.581 5.3747  165.975 1.3495 167.796 1.6016 -1.821030      2.094314  
1 1 1 7  6  6  f 403.111 2.3202 1625.63 18.108  1625.67 22.899  1625.55 29.585  403.138 2.8400 403.084 3.6698 0.5416870E-01  4.640401  
1 1 1 7  6  7  o 112.242 0.9109 126.113 1.9907  126.527 2.5424  125.456 3.2006  112.482 1.1301 112.003 1.4288 0.4784241      1.821718  
1 1 1 7  6  8  o 128.072 0.8354 164.026 2.1126  163.988 2.7749  164.078 3.2582  128.055 1.0835 128.089 1.2719 -0.3404236E-01 1.670797  
1 1 1 7  6  9  f 283.145 1.8815 802.734 9.6303  803.810 11.402  800.054 17.989  283.493 2.0109 282.796 3.1806 0.6966858      3.762945  
1 1 1 7  6  10 o 265.814 1.8329 707.279 9.1930  708.327 11.271  705.196 15.889  266.120 2.1176 265.508 2.9923 0.6124268      3.665792  
1 1 1 7  6  11 o 470.846 3.2205 2212.41 28.393  2200.48 34.496  2237.48 49.992  468.956 3.6779 472.736 5.2875 -3.779938      6.440905  
1 1 1 7  6  12 o 359.319 2.0098 1290.29 14.426  1266.05 19.852  1317.41 21.000  355.750 2.7901 362.889 2.8935 -7.138947      4.019581  
1 1 1 7  6  13 o 150.093 1.2434 225.300 3.7321  224.124 5.2407  226.511 5.3160  149.695 1.7505 150.491 1.7662 -0.7950897     2.486702  
1 1 1 7  6  14 o 187.265 1.2489 350.463 4.6734  344.531 6.4522  357.010 6.7782  185.600 1.7382 188.930 1.7938 -3.330200      2.497840  
1 1 1 7  6  15 o 335.200 2.1753 1121.28 14.540  1088.25 19.698  1160.81 21.551  329.798 2.9864 340.603 3.1637 -10.80490      4.350571  
1 1 1 7  6  16 o 211.452 1.3205 446.408 5.5064  442.408 7.1941  452.066 8.5565  210.314 1.7103 212.589 2.0124 -2.275284      2.641044  
1 1 1 7  6  17 o 175.692 1.1200 307.892 3.8783  313.659 6.0461  303.860 5.0554  177.083 1.7071 174.301 1.4502 2.782104       2.239941  
1 1 1 7  6  18 o 123.798 0.8602 153.372 2.1080  152.664 3.2169  153.905 2.7906  123.546 1.3019 124.050 1.1248 -0.5042114     1.720493  
1 1 1 7  6  19 o 86.036  0.6612 74.023  1.1377  73.036  1.6015  75.028  1.6166  85.457  0.9370 86.615  0.9332 -1.157623      1.322453  
1 1 1 7  6  20 o 369.188 2.1310 1368.20 15.340  1348.41 24.511  1380.95 19.668  366.937 3.3400 371.439 2.6475 -4.501953      4.261990  
1 1 1 7  6  21 o 197.160 1.4190 388.568 5.2747  390.181 9.1476  387.765 6.4561  197.445 2.3165 196.875 1.6396 0.5697632      2.838065  
1 1 1 7  6  22 f 211.312 1.5039 447.744 6.0270  444.340 10.297  449.518 7.4332  210.670 2.4439 211.954 1.7535 -1.284286      3.007882  
1 1 1 7  6  23 o 82.770  0.7699 69.571  1.1783  65.762  2.0872  71.353  1.4275  81.077  1.2872 84.463  0.8450 -3.386673      1.539760  
1 1 1 7  6  24 o 77.917  0.7019 60.730  1.0850  60.732  1.6418  60.729  1.4458  77.917  1.0536 77.918  0.9278 -0.9613037E-03 1.403836  
1 1 1 7  6  25 o 267.660 1.6616 715.505 8.7526  730.671 13.720  705.097 11.366  270.000 2.5407 265.320 2.1419 4.679291       3.323110  
1 1 1 7  6  26 o 87.730  0.7124 76.715  1.2074  78.103  1.9920  75.908  1.5180  88.350  1.1273 87.110  0.8713 1.239838       1.424817  
1 1 1 7  6  27 o 53.503  0.6858 28.436  0.7077  29.404  1.1763  27.887  0.8860  54.207  1.0850 52.798  0.8391 1.409428       1.371621  
1 1 1 7  6  28 o 64.573  0.6824 41.051  0.8450  44.044  1.4349  39.461  1.0456  66.342  1.0814 62.805  0.8324 3.537060       1.364716  
1 1 1 7  6  29 o 63.957  0.6891 40.773  0.8546  41.565  1.3975  40.300  1.0800  64.447  1.0843 63.468  0.8508 0.9791069      1.378221  
1 1 1 7  6  30 o 40.017  0.9600 16.192  0.7290  15.538  1.2328  16.544  0.9040  39.380  1.5653 40.655  1.1118 -1.274837      1.919930  
1 1 1 7  6  31 o 141.197 1.1396 196.695 2.9561  207.489 5.4445  192.183 3.5202  143.849 1.8924 138.545 1.2704 5.303970       2.279289  
1 1 1 7  6  32 o 70.266  0.8679 49.631  1.1614  48.819  1.9621  50.069  1.4410  69.806  1.4054 70.725  1.0187 -0.9184189     1.735773  
1 1 1 7  6  33 o 55.627  0.8123 31.031  0.8952  30.675  1.3589  31.305  1.1899  55.339  1.2278 55.916  1.0640 -0.5769310     1.624674  
1 1 1 7  6  34 o 80.768  0.8453 65.262  1.3644  67.257  1.9792  63.455  1.8834  81.941  1.2077 79.594  1.1831 2.346809       1.690640  
1 1 1 7  6  35 o 23.720  1.3405 5.8634  0.6049  4.9004  0.9740  6.4681  0.7719  22.054  2.2083 25.387  1.5202 -3.333458      2.680939  
1 1 1 7  6  36 o 39.349  0.9256 15.188  0.7082  16.978  1.1709  14.156  0.8893  41.125  1.4236 37.574  1.1834 3.550335       1.851255  
1 1 1 7  6  37 o 53.846  0.9181 28.984  0.9053  29.390  1.6604  28.812  1.0799  54.074  1.5353 53.618  1.0071 0.4565582      1.836137  
1 1 1 7  6  38 o 14.672  2.3850 2.3606  0.6664  2.0868  1.1118  2.5142  0.8326  13.903  3.8624 15.441  2.7991 -1.538666      4.770041  
1 1 1 7  6  39 o 12.229  2.3088 1.6024  0.5630  1.6518  0.9219  1.5730  0.7110  12.366  3.5440 12.091  2.9602 0.2755194      4.617612  
1 1 1 7  6  40 o 33.198  1.0762 11.189  0.7114  10.742  1.0433  11.578  0.9727  32.555  1.6023 33.842  1.4372 -1.286903      2.152413  
1 1 1 7  6  41 o 9.8794  2.2820 0.8822  0.5382  1.6605  0.8643  0.3892  0.6879  12.142  3.4161 7.6169  3.0266 4.524836       4.564006  
1 1 1 7  6  42 o 6.7263  2.0779 -0.0483 0.5314  -0.3740 0.8510  0.1600  0.6804  6.5370  2.9723 6.9157  2.9045 -0.3787408     4.155840  
1 1 1 7  6  43 o 22.021  1.3795 5.1794  0.5868  4.5188  0.9204  5.6317  0.7616  20.670  2.2265 23.373  1.6292 -2.703238      2.758929  
1 1 1 7  6  44 o 14.767  1.9361 2.3261  0.5474  3.4883  0.8885  1.6151  0.6950  17.825  2.4923 11.709  2.9635 6.116062       3.872200  
1 1 1 7  6  45 o 9.6362  2.4363 1.1219  0.5943  1.1692  0.8804  1.0822  0.8055  9.7839  3.5188 9.4884  3.3705 0.2954941      4.872647  
1 1 1 7  6  46 o 9.1611  2.7029 -0.3194 0.8144  2.8873  1.6029  -1.4353 0.9456  13.048  4.7426 5.2741  2.5943 7.773981       5.405846  
1 1 1 7  6  47 o 6.8309  2.1453 -0.0781 0.6292  -0.8896 0.8987  0.7021  0.8812  5.5520  2.6815 8.1099  3.3494 -2.557874      4.290612  
1 1 1 7  6  48 o 8.4487  2.4140 0.9556  0.6432  0.6643  0.9260  1.2270  0.8940  7.7812  3.3326 9.1161  3.4933 -1.334898      4.827972  
1 1 1 7  7  0  o 162.054 1.5444 262.698 5.0046  262.698 5.0046  262.698 5.0046  162.054 1.5444 162.054 1.5444 0.000000       0.000000  
1 1 1 7  7  1  o 268.495 1.6410 718.415 8.6546  707.460 11.187  734.744 13.658  265.960 2.1032 271.030 2.5197 -5.070526      3.282085  
1 1 1 7  7  2  o 514.559 3.3015 2649.78 33.976  2646.36 47.950  2653.23 48.149  514.227 4.6623 514.892 4.6756 -0.6657104     6.602923  
1 1 1 7  7  3  o 408.394 2.6294 1668.13 21.469  1687.84 30.855  1649.63 29.890  410.730 3.7562 406.058 3.6805 4.671539       5.258818  
1 1 1 7  7  4  f 82.007  0.8455 67.248  1.3866  66.755  1.9453  67.756  1.9768  81.702  1.1905 82.312  1.2008 -0.6100998     1.690930  
1 1 1 7  7  5  o 366.184 2.3619 1341.33 17.296  1333.75 24.256  1349.17 24.670  365.133 3.3216 367.236 3.3589 -2.103088      4.723862  
1 1 1 7  7  6  o 172.941 1.0335 298.827 3.4412  298.070 4.3146  300.151 5.7047  172.642 1.2496 173.240 1.6465 -0.5978851     2.066960  
1 1 1 7  7  7  o 34.266  0.7377 13.168  0.4328  15.113  0.5202  8.7951  0.7799  38.875  0.6691 29.656  1.3150 9.219822       1.475412  
1 1 1 7  7  8  o 435.670 2.9710 1899.49 24.390  1899.69 29.854  1899.10 42.297  435.754 3.4255 435.586 4.8552 0.1681824      5.942004  
1 1 1 7  7  9  o 257.336 2.3533 662.367 12.112  662.367 12.112  ?       ?       257.336 2.3533 ?       ?      ?              ?         
1 1 1 7  7  10 o 242.564 1.5823 588.275 7.6728  581.366 10.670  595.672 11.041  241.090 2.2129 244.038 2.2622 -2.947159      3.164592  
1 1 1 7  7  11 o 67.444  0.6498 45.618  0.8703  46.659  1.1708  44.333  1.3010  68.306  0.8570 66.582  0.9770 1.724236       1.299610  
1 1 1 7  7  12 o 184.608 1.4929 340.640 5.5077  346.593 7.9768  335.216 7.6140  186.148 2.1426 183.069 2.0795 3.079559       2.985831  
1 1 1 7  7  13 o 398.524 2.5660 1589.37 20.453  1588.90 28.912  1589.85 28.937  398.465 3.6279 398.583 3.6300 -0.1185913     5.132076  
1 1 1 7  7  14 o 168.144 1.2638 283.694 4.2223  291.626 5.7018  274.063 6.2828  170.757 1.6696 165.531 1.8978 5.225586       2.527652  
1 1 1 7  7  15 o 432.620 2.7907 1871.55 24.118  1910.98 35.112  1836.33 33.185  436.921 4.0181 428.319 3.8739 8.602325       5.581466  
1 1 1 7  7  16 o 305.546 1.7225 933.787 10.524  925.150 14.692  942.888 15.081  304.096 2.4157 306.995 2.4563 -2.899048      3.445096  
1 1 1 7  7  17 o 240.016 1.3730 576.282 6.5910  577.372 9.3517  575.206 9.2907  240.242 1.9463 239.791 1.9372 0.4507904      2.746092  
1 1 1 7  7  18 o 164.486 1.0663 271.240 3.4862  264.741 5.1942  276.569 4.7028  162.686 1.5964 166.285 1.4141 -3.599487      2.132621  
1 1 1 7  7  19 o 127.068 0.8809 161.888 2.2208  158.244 3.3401  164.775 2.9731  125.782 1.3277 128.355 1.1582 -2.572647      1.761885  
1 1 1 7  7  20 o 100.819 0.7778 101.345 1.5384  103.272 2.4354  100.066 1.9844  101.612 1.1984 100.026 0.9919 1.586403       1.555635  
1 1 1 7  7  21 o 290.757 2.0435 839.482 11.018  865.608 19.848  827.844 13.247  293.922 3.3764 287.591 2.3031 6.331573       4.087090  
1 1 1 7  7  22 o 57.145  0.6901 32.756  0.7847  31.635  1.1586  33.705  1.0665  56.239  1.0301 58.051  0.9186 -1.812126      1.380190  
1 1 1 7  7  23 o 125.544 0.8817 157.225 2.1870  160.559 3.3819  154.829 2.8672  126.680 1.3348 124.407 1.1523 2.272736       1.763429  
1 1 1 7  7  24 o 85.943  0.6936 73.756  1.1547  74.407  1.8883  73.367  1.4593  86.242  1.0948 85.644  0.8519 0.5979919      1.387214  
1 1 1 7  7  25 o 114.546 0.7987 131.112 1.7723  131.908 2.8957  130.636 2.2411  114.816 1.2610 114.275 0.9806 0.5412598      1.597428  
1 1 1 7  7  26 o 143.650 0.9317 206.764 2.6019  205.545 4.2002  207.523 3.3145  143.291 1.4656 144.009 1.1508 -0.7177734     1.863436  
1 1 1 7  7  27 o 25.170  1.0284 6.3344  0.5009  6.3768  0.8207  6.3092  0.6324  25.233  1.6262 25.107  1.2594 0.1265049      2.056851  
1 1 1 7  7  28 o 64.289  0.6838 41.621  0.8574  40.125  1.3611  42.605  1.1039  63.321  1.0748 65.258  0.8458 -1.936272      1.367674  
1 1 1 7  7  29 o 99.133  0.7636 97.713  1.4574  100.682 2.4311  96.047  1.8209  100.290 1.2120 97.975  0.9293 2.315498       1.527259  
1 1 1 7  7  30 o 123.267 1.0178 151.779 2.3637  153.434 4.1115  150.962 2.8888  123.734 1.6614 122.799 1.1762 0.9340134      2.035649  
1 1 1 7  7  31 o 91.255  1.1265 83.320  1.5465  83.628  3.7462  83.257  1.6980  91.296  2.0517 91.214  0.9308 0.8239746E-01  2.252940  
1 1 1 7  7  32 o 70.337  0.9240 49.829  1.2855  47.509  1.9431  51.634  1.7142  68.864  1.4108 71.810  1.1935 -2.946144      1.847966  
1 1 1 7  7  33 o 11.940  2.4338 1.4820  0.6244  1.1170  0.9115  1.8047  0.8571  10.784  3.5993 13.096  3.2771 -2.311173      4.867691  
1 1 1 7  7  34 o 44.502  0.8536 19.780  0.7400  20.111  1.1947  19.574  0.9427  44.794  1.3335 44.211  1.0661 0.5837440      1.707279  
1 1 1 7  7  35 o 15.019  2.0304 2.2691  0.5749  2.8141  0.9420  1.9457  0.7256  16.411  2.9799 13.627  2.7588 2.783931       4.060875  
1 1 1 7  7  36 o 42.328  0.8915 18.046  0.7339  17.661  1.1784  18.289  0.9381  41.943  1.4048 42.714  1.0981 -0.7715759     1.783071  
1 1 1 7  7  37 o 72.949  0.8744 54.432  1.1808  50.648  2.0772  56.238  1.4352  70.987  1.4631 74.910  0.9579 -3.922813      1.748762  
1 1 1 7  7  38 o 25.977  1.4962 7.2426  0.7185  5.6768  1.1973  8.1238  0.8982  23.572  2.5397 28.383  1.5824 -4.811293      2.992357  
1 1 1 7  7  39 o 37.027  0.9510 14.004  0.6843  12.961  1.0826  14.698  0.8832  35.825  1.5110 38.228  1.1551 -2.403141      1.901972  
1 1 1 7  7  40 o 15.493  1.9021 2.5783  0.5547  2.3856  0.8914  2.7001  0.7086  14.780  3.1132 16.206  2.1863 -1.425486      3.804180  
1 1 1 7  7  41 o 14.192  2.0504 2.3317  0.5510  1.6562  0.8915  2.7494  0.7009  12.105  3.4902 16.280  2.1527 -4.175168      4.100706  
1 1 1 7  7  42 o 10.136  2.1937 1.1464  0.5417  0.3372  0.8559  1.6872  0.6997  7.9841  3.2994 12.288  2.8919 -4.303558      4.387432  
1 1 1 7  7  43 o 40.339  0.9125 16.492  0.7181  17.196  1.1601  16.055  0.9142  40.945  1.4166 39.734  1.1505 1.211304       1.824935  
1 1 1 7  7  44 o 9.7079  2.2960 1.1127  0.5373  0.7845  0.8508  1.3305  0.6931  8.8257  3.4012 10.590  3.0852 -1.764482      4.592021  
1 1 1 7  7  45 o 17.696  1.7795 3.4808  0.6249  3.7819  0.9571  3.2571  0.8251  18.277  2.6183 17.114  2.4106 1.162506       3.559013  
1 1 1 7  7  46 o 13.348  2.7957 2.5682  0.7292  2.7570  1.6428  2.5219  0.8137  12.454  4.7462 14.241  2.9558 -1.786537      5.591373  
1 1 1 7  7  47 o 7.6763  2.2324 0.6202  0.5525  0.4052  0.9035  0.7486  0.6984  7.4162  3.2354 7.9365  3.0768 -0.5202537     4.464812  
1 1 1 7  7  48 o 7.1323  2.1964 0.1069  0.6428  1.1970  0.9401  -0.8505 0.8810  8.9045  3.5382 5.3600  2.6033 3.544463       4.392747  
1 1 1 7  8  0  o 301.106 2.3874 906.912 14.375  906.912 14.375  906.912 14.375  301.106 2.3874 301.106 2.3874 0.000000       0.000000  
1 1 1 7  8  1  o 402.768 2.4337 1622.34 19.400  1626.88 29.674  1618.95 25.638  403.248 3.6794 402.288 3.1866 0.9601746      4.867465  
1 1 1 7  8  2  o 264.884 1.7246 701.784 9.1365  702.729 12.946  700.847 12.896  265.062 2.4421 264.707 2.4359 0.3550415      3.449262  
1 1 1 7  8  3  o 241.225 1.5803 581.940 7.6234  585.927 10.877  578.090 10.688  242.037 2.2469 240.413 2.2228 1.623581       3.160631  
1 1 1 7  8  4  o 290.715 1.8894 844.591 10.974  829.201 15.123  861.710 15.950  287.921 2.6263 293.509 2.7170 -5.587189      3.778847  
1 1 1 7  8  5  o 247.952 1.6219 614.681 8.0394  607.409 11.174  622.485 11.576  246.433 2.2671 249.471 2.3200 -3.038330      3.243836  
1 1 1 7  8  6  o 411.805 2.7013 1704.40 20.337  1715.70 24.301  1677.98 37.152  414.141 2.9339 409.469 4.5366 4.672668       5.402660  
1 1 1 7  8  7  o 383.979 3.0261 1474.93 23.239  1474.93 23.239  ?       ?       383.979 3.0261 ?       ?      ?              ?         
1 1 1 7  8  8  o 99.330  0.7862 98.568  1.5397  98.072  2.0125  99.267  2.3908  99.029  1.0161 99.630  1.1999 -0.6006470     1.572316  
1 1 1 7  8  9  o 279.089 1.8920 784.757 10.175  757.769 16.661  800.810 12.850  275.222 3.0269 282.955 2.2707 -7.732422      3.783934  
1 1 1 7  8  10 o 102.734 0.8208 105.395 1.6567  104.736 2.1470  106.365 2.6047  102.338 1.0490 103.130 1.2628 -0.7914200     1.641668  
1 1 1 7  8  11 o 158.646 1.0688 251.559 3.3889  247.809 4.6911  255.653 4.9009  157.411 1.4901 159.882 1.5327 -2.471207      2.137624  
1 1 1 7  8  12 o 181.807 1.1402 330.018 4.0922  327.103 5.3605  334.089 6.3356  180.849 1.4820 182.766 1.7332 -1.916809      2.280474  
1 1 1 7  8  13 o 268.969 1.7585 722.224 9.4363  743.696 13.924  703.985 12.833  272.656 2.5533 265.282 2.4187 7.374359       3.517071  
1 1 1 7  8  14 o 431.627 2.6125 1856.26 22.131  1822.45 28.541  1907.24 35.050  426.753 3.3439 436.501 4.0149 -9.747620      5.225058  
1 1 1 7  8  15 o 308.876 2.0120 953.881 12.419  938.255 17.162  971.059 17.994  306.225 2.8021 311.527 2.8880 -5.301788      4.024001  
1 1 1 7  8  16 o 83.687  0.8279 67.546  1.2981  77.112  2.3445  63.316  1.5589  87.806  1.3350 79.568  0.9796 8.238464       1.655889  
1 1 1 7  8  17 o 165.811 1.0773 274.770 3.5255  276.417 5.4527  273.586 4.6215  166.234 1.6401 165.387 1.3972 0.8467560      2.154505  
1 1 1 7  8  18 o 157.513 0.9575 248.152 3.0162  248.597 4.2808  247.714 4.2505  157.653 1.3577 157.373 1.3504 0.2800293      1.914930  
1 1 1 7  8  19 o 171.434 1.1098 294.153 3.7684  295.172 4.9986  292.810 5.7357  171.782 1.4549 171.085 1.6763 0.6964569      2.219609  
1 1 1 7  8  20 o 86.804  0.8559 72.193  1.3200  68.744  1.5288  82.296  2.6165  82.906  0.9220 90.702  1.4424 -7.795815      1.711878  
1 1 1 7  8  21 o 45.858  0.8894 21.116  0.8030  20.565  1.2420  21.511  1.0527  45.341  1.3696 46.374  1.1350 -1.033672      1.778758  
1 1 1 7  8  22 o 145.672 1.1120 211.609 3.0423  214.427 5.3284  210.246 3.7057  146.374 1.8201 144.970 1.2781 1.404602       2.224040  
1 1 1 7  8  23 o 176.926 1.0857 314.160 3.7499  309.054 5.9696  317.488 4.8195  175.721 1.6986 178.132 1.3528 -2.410553      2.171465  
1 1 1 7  8  24 o 79.903  0.6780 63.555  1.0476  65.070  1.7267  62.673  1.3178  80.650  1.0705 79.157  0.8324 1.493645       1.356054  
1 1 1 7  8  25 o 58.185  0.6658 34.006  0.7550  33.241  1.2052  34.500  0.9686  57.641  1.0455 58.728  0.8246 -1.086967      1.331525  
1 1 1 7  8  26 o 78.727  0.6851 62.450  1.0557  59.793  1.6555  64.270  1.3705  77.302  1.0708 80.153  0.8550 -2.850822      1.370244  
1 1 1 7  8  27 o 78.788  0.6957 61.989  1.0625  62.607  1.7351  61.618  1.3440  79.096  1.0968 78.480  0.8563 0.6160507      1.391497  
1 1 1 7  8  28 f 152.857 0.9901 232.968 2.9127  237.502 4.8505  230.411 3.6425  153.990 1.5749 151.724 1.2004 2.266296       1.980243  
1 1 1 7  8  29 o 144.082 0.9904 208.054 2.8309  206.681 4.2775  209.124 3.7761  143.645 1.4889 144.519 1.3064 -0.8741455     1.980837  
1 1 1 7  8  30 f 24.446  1.3317 5.8901  0.6243  6.3473  1.0611  5.6481  0.7720  25.151  2.1096 23.742  1.6258 1.409071       2.663377  
1 1 1 7  8  31 o 24.725  1.2995 5.6541  0.5943  7.4105  1.1253  4.9747  0.6999  27.171  2.0708 22.280  1.5707 4.891226       2.599063  
1 1 1 7  8  32 o 57.908  1.0225 33.621  1.1834  32.533  1.6841  34.681  1.6634  56.980  1.4778 58.836  1.4136 -1.856419      2.045011  
1 1 1 7  8  33 o 91.348  0.8089 83.390  1.4578  84.649  2.2625  82.495  1.9064  91.926  1.2306 90.770  1.0501 1.155952       1.617734  
1 1 1 7  8  34 o 34.166  0.9877 11.391  0.6529  12.925  1.0966  10.548  0.8126  35.891  1.5277 32.441  1.2524 3.449482       1.975478  
1 1 1 7  8  35 o 61.358  0.7693 37.659  0.9159  37.990  1.4913  37.458  1.1606  61.559  1.2113 61.156  0.9488 0.4028053      1.538654  
1 1 1 7  8  36 o 16.320  1.8498 2.6099  0.5778  3.3728  0.9534  2.1671  0.7263  18.238  2.6137 14.402  2.6183 3.835572       3.699529  
1 1 1 7  8  37 o 16.943  1.7763 2.8802  0.5836  3.0767  0.9631  2.7662  0.7336  17.363  2.7734 16.523  2.2201 0.8396511      3.552511  
1 1 1 7  8  38 o 52.518  0.9615 28.090  0.9594  26.700  1.6133  28.851  1.1932  51.443  1.5681 53.593  1.1132 -2.149929      1.923072  
1 1 1 7  8  39 o 25.904  1.1954 6.5337  0.6022  7.9372  1.0048  5.7471  0.7522  27.970  1.7962 23.839  1.5777 4.130396       2.390737  
1 1 1 7  8  40 o 19.099  1.5229 3.7284  0.5640  3.8901  0.9253  3.6327  0.7115  19.359  2.3897 18.838  1.8885 0.5215263      3.045825  
1 1 1 7  8  41 o 25.404  1.2079 6.6021  0.5983  6.6509  0.9599  6.5712  0.7650  25.413  1.8886 25.395  1.5062 0.1862526E-01  2.415724  
1 1 1 7  8  42 o 35.114  0.9845 12.698  0.6750  11.896  1.0570  13.250  0.8772  34.090  1.5504 36.139  1.2137 -2.049187      1.968905  
1 1 1 7  8  43 o 15.017  1.9759 2.6384  0.5541  2.1365  0.8878  2.9587  0.7093  13.361  3.3305 16.673  2.1270 -3.312152      3.951714  
1 1 1 7  8  44 o 17.415  1.8082 3.4596  0.5939  2.8633  0.8951  3.9285  0.7938  15.668  2.9644 19.161  2.0714 -3.492772      3.616414  
1 1 1 7  8  45 o 11.508  2.2527 1.7570  0.6539  0.2658  1.0536  2.6914  0.8340  7.9257  3.4754 15.090  2.8670 -7.164560      4.505356  
1 1 1 7  8  46 o 6.9750  2.2499 -0.1115 0.6481  0.4779  1.1286  -0.4015 0.7916  8.1293  3.5806 5.8207  2.7253 2.308606       4.499831  
1 1 1 7  8  47 o 9.1582  2.3544 1.1493  0.6072  0.4970  0.9350  1.6252  0.7986  7.5984  3.3030 10.718  3.3560 -3.119512      4.708781  
1 1 1 7  9  0  o 39.320  0.7460 15.477  0.5862  15.477  0.5862  15.477  0.5862  39.320  0.7460 39.320  0.7460 -0.000000      0.000000  
1 1 1 7  9  1  o 385.789 2.1551 1488.82 16.628  1494.92 23.610  1482.82 23.422  386.573 3.0537 385.006 3.0418 1.567535       4.310188  
1 1 1 7  9  2  o 123.173 1.0007 151.439 2.3890  150.566 3.0217  152.894 3.9016  122.702 1.2313 123.645 1.5778 -0.9427567     2.001385  
1 1 1 7  9  3  o 443.716 4.2851 1974.68 35.979  1981.10 44.264  1962.19 61.766  444.883 4.9748 442.550 6.9784 2.332764       8.570157  
1 1 1 7  9  4  o 177.648 2.0499 0.0000  0.0000  ?       ?       315.639 7.2831  ?       ?      177.648 2.0499 ?              ?         
1 1 1 7  9  5  f 332.537 2.6372 1105.30 17.519  1128.27 25.499  1084.76 24.110  335.803 3.7967 329.271 3.6611 6.531860       5.274327  
1 1 1 7  9  6  o 397.386 2.8589 1582.20 22.335  1569.14 34.888  1591.28 29.073  395.970 4.4054 398.803 3.6450 -2.832794      5.717876  
1 1 1 7  9  7  o 234.650 1.8591 550.653 8.7230  545.899 12.185  555.650 12.493  233.612 2.6080 235.688 2.6503 -2.076035      3.718287  
1 1 1 7  9  8  f 198.662 1.3074 394.717 5.1944  393.813 7.3135  395.638 7.3789  198.432 1.8428 198.891 1.8550 -0.4588776     2.614776  
1 1 1 7  9  9  o 149.143 1.0071 222.422 3.0033  220.712 4.1997  224.213 4.2967  148.557 1.4135 149.730 1.4348 -1.173386      2.014115  
1 1 1 7  9  10 o 131.117 0.8589 171.054 2.2120  167.431 2.8559  176.487 3.4971  129.391 1.1036 132.843 1.3163 -3.451706      1.717705  
1 1 1 7  9  11 o 59.722  0.6812 35.577  0.8121  34.306  1.1069  37.059  1.1950  58.570  0.9449 60.874  0.9815 -2.303902      1.362476  
1 1 1 7  9  12 o 412.613 2.3031 1703.14 19.001  1687.16 26.511  1720.01 27.246  410.626 3.2281 414.601 3.2858 -3.974457      4.606207  
1 1 1 7  9  13 o 309.271 1.8872 955.304 11.509  966.372 17.883  947.479 15.037  310.786 2.8771 307.755 2.4430 3.031128       3.774347  
1 1 1 7  9  14 o 81.098  0.8814 64.713  1.3920  70.310  2.2811  61.391  1.7571  83.846  1.3603 78.349  1.1213 5.496552       1.762892  
1 1 1 7  9  16 o 109.451 0.7935 119.833 1.7155  119.954 2.2563  119.666 2.6411  109.518 1.0301 109.383 1.2073 0.1342239      1.587010  
1 1 1 7  9  17 o 203.555 1.2858 413.619 5.1574  409.461 6.7232  419.565 8.0395  202.321 1.6615 204.789 1.9629 -2.468750      2.571663  
1 1 1 7  9  18 o 210.965 1.3267 444.929 5.5296  443.188 7.2672  447.322 8.5218  210.482 1.7263 211.448 2.0151 -0.9656372     2.653455  
1 1 1 7  9  19 o 202.704 1.1846 410.559 4.7967  401.555 6.5944  420.677 6.9900  200.348 1.6457 205.060 1.7044 -4.711792      2.369250  
1 1 1 7  9  20 o 74.164  0.6341 54.988  0.9401  55.756  1.3536  54.272  1.3065  74.665  0.9065 73.664  0.8868 1.000465       1.268126  
1 1 1 7  9  21 o 224.201 1.5074 503.136 6.7591  500.683 9.5050  505.646 9.6136  223.649 2.1250 224.754 2.1387 -1.104446      3.014900  
1 1 1 7  9  22 o 212.315 1.4383 451.007 6.1035  443.772 8.4551  458.880 8.8196  210.541 2.0079 214.089 2.0598 -3.547516      2.876571  
1 1 1 7  9  23 o 90.251  0.6992 81.676  1.2319  80.559  1.9622  82.402  1.5827  89.737  1.0933 90.764  0.8719 -1.027634      1.398373  
1 1 1 7  9  24 o 88.659  0.6981 79.187  1.2127  75.758  1.8958  81.562  1.5777  87.020  1.0893 90.299  0.8736 -3.278511      1.396293  
1 1 1 7  9  25 o 29.885  0.8876 8.9917  0.5121  8.7294  0.8361  9.1492  0.6478  29.531  1.4156 30.239  1.0712 -0.7079830     1.775216  
1 1 1 7  9  26 o 37.972  0.7802 14.328  0.5740  14.831  0.9437  14.032  0.7232  38.494  1.2258 37.450  0.9656 1.044228       1.560414  
1 1 1 7  9  27 o 142.613 0.9333 204.066 2.5927  201.574 4.1557  205.655 3.3176  141.881 1.4645 143.346 1.1572 -1.465286      1.866520  
1 1 1 7  9  28 o 42.366  0.8748 17.162  0.6672  19.817  1.2976  16.208  0.7779  44.486  1.4585 40.247  0.9664 4.238934       1.749636  
1 1 1 7  9  29 o 41.003  0.9354 17.060  0.7269  16.119  1.2272  17.568  0.9023  40.112  1.5298 41.894  1.0768 -1.782642      1.870759  
1 1 1 7  9  30 o 9.4631  2.3818 0.7537  0.5318  0.8287  0.9766  0.7220  0.6340  10.103  3.6989 8.8227  3.0018 1.280815       4.763664  
1 1 1 7  9  31 o 53.851  0.9385 29.219  0.9967  27.943  1.5246  30.172  1.3172  52.810  1.4435 54.892  1.1998 -2.081928      1.877031  
1 1 1 7  9  32 o 75.219  0.9200 56.913  1.3674  58.271  1.8115  55.115  2.0847  76.277  1.1874 74.161  1.4055 2.116943       1.839947  
1 1 1 7  9  33 o 44.654  0.8400 20.033  0.7250  19.732  1.1848  20.213  0.9166  44.376  1.3350 44.932  1.0200 -0.5564613     1.680053  
1 1 1 7  9  34 o 15.751  1.9155 2.5370  0.5714  2.6039  0.9321  2.4968  0.7232  15.765  3.0655 15.737  2.2976 0.2737236E-01  3.830990  
1 1 1 7  9  35 o 47.014  0.8430 22.178  0.7711  22.091  1.2424  22.232  0.9835  46.925  1.3238 47.104  1.0439 -0.1785469     1.685918  
1 1 1 7  9  36 o 39.477  0.9232 15.562  0.7057  15.948  1.1591  15.335  0.8896  39.846  1.4544 39.107  1.1373 0.7388268      1.846315  
1 1 1 7  9  37 o 25.192  1.2489 6.4041  0.6089  6.4117  0.9954  6.3996  0.7697  25.175  1.9770 25.210  1.5266 -0.3503990E-01 2.497809  
1 1 1 7  9  38 o 14.537  2.2882 2.0531  0.6331  3.2935  1.0924  1.4257  0.7769  17.542  3.2351 11.533  3.2369 6.008893       4.576400  
1 1 1 7  9  39 o 35.835  0.9549 12.964  0.6612  12.922  1.0840  12.989  0.8343  35.748  1.5162 35.923  1.1613 -0.1753349     1.909825  
1 1 1 7  9  40 o 35.047  0.9659 12.467  0.6563  12.396  1.0659  12.511  0.8330  34.906  1.5268 35.187  1.1837 -0.2806129     1.931874  
1 1 1 7  9  41 o 28.818  1.1080 8.3269  0.6197  9.1320  1.0254  7.8636  0.7778  29.832  1.7186 27.803  1.3989 2.029625       2.215941  
1 1 1 7  9  42 o 19.145  1.5622 3.9749  0.5699  3.3589  0.9112  4.3708  0.7304  17.722  2.5708 20.568  1.7755 -2.846422      3.124317  
1 1 1 7  9  43 o 7.5075  2.2021 0.3582  0.5350  0.2848  0.8618  0.4042  0.6825  7.6285  3.2394 7.3865  2.9839 0.2419496      4.404214  
1 1 1 7  9  44 o 7.9652  2.2725 0.5211  0.5449  0.7417  0.8809  0.3844  0.6934  8.6511  3.4290 7.2794  2.9832 1.371689       4.545094  
1 1 1 7  9  45 o 27.684  1.5237 8.9903  0.7607  6.5007  1.2610  10.415  0.9538  23.832  2.6457 31.535  1.5123 -7.703207      3.047396  
1 1 1 7  9  46 f 9.3830  2.5559 1.1297  0.6612  1.1620  1.1258  1.1127  0.8170  9.4763  3.8305 9.2897  3.3850 0.1866350      5.111854  
1 1 1 7  9  47 o 10.320  2.5534 1.5814  0.6578  1.9505  0.9573  1.2512  0.9055  11.320  3.6887 9.3201  3.5319 1.999997       5.106882  
1 1 1 7  10 1  o 408.978 3.2194 1673.89 26.331  1666.43 36.955  1681.58 37.527  408.055 4.5282 409.902 4.5775 -1.847076      6.438806  
1 1 1 7  10 3  o 230.390 2.5849 530.935 11.911  530.935 11.911  ?       ?       230.390 2.5849 ?       ?      ?              ?         
1 1 1 7  10 4  o 300.862 2.9421 912.945 16.825  929.330 20.878  882.589 28.416  304.777 3.4251 296.947 4.7847 7.830170       5.884278  
1 1 1 7  10 5  o 351.686 2.5390 1241.00 17.611  1259.34 23.156  1215.84 27.124  354.793 3.2633 348.579 3.8906 6.214264       5.077981  
1 1 1 7  10 6  o 573.774 3.6847 3295.34 42.273  3265.86 59.033  3326.37 60.563  571.146 5.1680 576.401 5.2535 -5.255127      7.369348  
1 1 1 7  10 7  o 292.122 1.7635 855.206 10.273  878.089 14.117  829.448 14.978  296.287 2.3824 287.957 2.6007 8.330444       3.526977  
1 1 1 7  10 8  o 98.363  0.6416 96.570  1.2599  93.918  1.7204  99.636  1.8501  96.910  0.8876 99.816  0.9267 -2.906403      1.283254  
1 1 1 7  10 9  o 142.468 1.0838 201.760 3.0052  208.286 4.8810  197.775 3.8139  144.310 1.6911 140.626 1.3560 3.684738       2.167670  
1 1 1 7  10 10 o 230.958 1.4205 534.619 6.5258  522.531 9.6891  544.655 8.8286  228.561 2.1196 233.355 1.8917 -4.794403      2.840958  
1 1 1 7  10 11 o 339.349 2.1982 1152.02 14.915  1161.01 21.372  1143.48 20.825  340.638 3.1371 338.060 3.0800 2.577972       4.396369  
1 1 1 7  10 12 o 405.311 2.4497 1642.91 19.621  1650.97 30.205  1637.02 25.807  406.147 3.7185 404.474 3.1902 1.673279       4.899451  
1 1 1 7  10 13 o 274.775 1.6903 752.562 9.1217  741.147 11.788  769.599 14.401  272.197 2.1653 277.353 2.5961 -5.156219      3.380627  
1 1 1 7  10 14 o 178.819 1.3810 318.746 4.7888  315.373 6.0546  324.380 7.8261  177.567 1.7049 180.071 2.1731 -2.504532      2.762017  
1 1 1 7  10 15 o 167.019 1.3103 276.941 4.2135  271.455 5.2613  286.751 7.0359  164.738 1.5969 169.301 2.0779 -4.562881      2.620648  
1 1 1 7  10 16 o 91.193  0.7281 82.810  1.3018  81.390  1.6757  84.973  2.0674  90.212  0.9287 92.174  1.1215 -1.962250      1.456101  
1 1 1 7  10 17 o 306.635 1.7325 940.842 10.624  945.867 15.132  935.957 14.919  307.441 2.4609 305.828 2.4392 1.612854       3.464907  
1 1 1 7  10 18 o 203.462 1.3646 411.581 5.5155  435.740 8.3875  393.175 7.3211  208.684 2.0096 198.239 1.8465 10.44568       2.729143  
1 1 1 7  10 19 o 28.473  0.8641 8.0872  0.4900  9.1757  0.7122  7.1083  0.6753  30.288  1.1757 26.658  1.2667 3.630169       1.728179  
1 1 1 7  10 20 o 103.656 0.7193 107.429 1.4907  108.838 2.1431  106.107 2.0749  104.315 1.0272 102.998 1.0072 1.316650       1.438658  
1 1 1 7  10 21 o 199.716 1.2688 400.121 5.0477  387.611 7.4119  410.940 6.8932  196.790 1.8832 202.643 1.7008 -5.852295      2.537582  
1 1 1 7  10 22 o 92.880  0.8180 86.241  1.5190  83.890  2.1137  88.752  2.1845  91.573  1.1541 94.188  1.1596 -2.615669      1.636091  
1 1 1 7  10 23 o 132.539 0.8541 175.633 2.2630  172.014 3.1414  179.537 3.2626  131.122 1.1979 133.957 1.2178 -2.835434      1.708208  
1 1 1 7  10 24 o 34.449  0.7954 11.571  0.5328  13.141  0.8829  10.671  0.6682  36.240  1.2181 32.659  1.0230 3.580692       1.590727  
1 1 1 7  10 25 o 121.019 0.8264 146.987 1.9505  144.637 3.1129  148.506 2.5027  120.210 1.2948 121.828 1.0272 -1.617638      1.652730  
1 1 1 7  10 26 o 118.946 0.8221 142.006 1.9079  139.699 3.0419  143.502 2.4497  118.136 1.2874 119.755 1.0228 -1.618904      1.644277  
1 1 1 7  10 27 o 37.925  0.8323 14.332  0.6223  14.767  0.9716  14.030  0.8103  38.408  1.2648 37.442  1.0821 0.9658928      1.664535  
1 1 1 7  10 28 f 22.560  1.2270 5.1535  0.5445  4.7750  0.8321  5.4367  0.7199  21.823  1.9065 23.297  1.5452 -1.473509      2.454043  
1 1 1 7  10 29 o 63.415  0.8260 40.357  0.9944  39.942  1.6940  40.576  1.2283  63.155  1.3411 63.676  0.9645 -0.5207977     1.651921  
1 1 1 7  10 30 o 40.304  0.8327 16.386  0.6479  15.781  1.0555  16.751  0.8207  39.697  1.3295 40.911  1.0030 -1.214203      1.665413  
1 1 1 7  10 31 o 29.130  1.4076 8.5070  0.8196  8.8007  1.1834  8.2363  1.1362  29.612  1.9982 28.648  1.9830 0.9645557      2.815188  
1 1 1 7  10 32 o 44.942  0.9213 20.211  0.8273  20.853  1.2021  19.633  1.1403  45.618  1.3175 44.266  1.2880 1.351955       1.842554  
1 1 1 7  10 33 o 36.029  0.9538 12.830  0.6622  13.678  1.1105  12.363  0.8248  36.929  1.5036 35.129  1.1740 1.799519       1.907624  
1 1 1 7  10 34 o 74.121  0.7627 55.167  1.0999  54.494  1.7687  55.591  1.4045  73.735  1.1994 74.507  0.9426 -0.7717514     1.525425  
1 1 1 7  10 35 o 57.324  0.7899 32.778  0.8773  33.600  1.4392  32.291  1.1066  57.876  1.2434 56.771  0.9746 1.104698       1.579827  
1 1 1 7  10 36 o 54.709  0.7997 30.103  0.8515  29.659  1.3672  30.384  1.0883  54.360  1.2576 55.059  0.9883 -0.6987839     1.599461  
1 1 1 7  10 37 o 21.727  1.4472 5.0025  0.5941  3.9992  0.9541  5.6379  0.7593  19.809  2.4082 23.644  1.6057 -3.834417      2.894430  
1 1 1 7  10 38 o 11.959  2.5417 1.4502  0.6236  1.8158  1.1046  1.2791  0.7555  12.957  3.9252 10.962  3.2300 1.995065       5.083317  
1 1 1 7  10 39 o 7.5844  2.2008 0.0975  0.5392  0.6727  0.8692  -0.2623 0.6875  9.0838  3.4550 6.0849  2.7271 2.998868       4.401657  
1 1 1 7  10 40 o 21.919  1.3698 5.0505  0.5749  4.5499  0.9325  5.3576  0.7303  20.922  2.2285 22.917  1.5933 -1.994568      2.739514  
1 1 1 7  10 41 o 26.187  1.1798 6.9197  0.6031  7.5591  0.9817  6.5320  0.7644  27.084  1.8123 25.291  1.5112 1.792767       2.359674  
1 1 1 7  10 42 o 34.261  1.0038 12.120  0.6654  11.581  1.0734  12.457  0.8480  33.529  1.6007 34.992  1.2116 -1.463364      2.007559  
1 1 1 7  10 43 o 16.201  1.8875 3.0300  0.5659  2.6181  0.9127  3.2873  0.7212  14.845  3.1674 17.557  2.0539 -2.711435      3.775048  
1 1 1 7  10 44 f 11.724  2.4117 1.7334  0.5951  1.8647  0.9065  1.6340  0.7889  12.027  3.5364 11.421  3.2802 0.6052284      4.823471  
1 1 1 7  10 45 o 12.121  2.6806 2.2259  0.7442  1.3370  1.6454  2.4545  0.8345  10.193  4.4055 14.048  3.0553 -3.855414      5.361232  
1 1 1 7  10 46 o 8.5773  2.4925 0.8057  0.6547  1.0952  1.1341  0.6609  0.8019  9.2329  3.8047 7.9217  3.2208 1.311217       4.984906  
1 1 1 7  10 47 o 7.1221  2.2408 0.3085  0.6405  0.4943  0.9419  0.1487  0.8736  7.5016  3.2878 6.7426  3.0456 0.7590394      4.481678  
1 1 1 7  11 0  o 416.909 3.7933 1739.09 31.623  1739.09 31.623  1739.09 31.623  416.909 3.7933 416.909 3.7933 -0.000000      0.000000  
1 1 1 7  11 1  o 292.849 1.8966 857.867 11.108  857.893 15.708  857.840 15.711  292.854 2.6818 292.845 2.6825 0.9155273E-02  3.793156  
1 1 1 7  11 2  o 275.286 1.6829 754.453 9.0902  740.190 11.714  776.039 14.411  272.037 2.1531 278.535 2.5870 -6.497437      3.365777  
1 1 1 7  11 3  o 150.710 1.2372 226.667 3.7229  235.488 5.4578  218.991 5.0913  153.445 1.7784 147.974 1.7204 5.471649       2.474344  
1 1 1 7  11 4  f 593.538 4.0384 3533.95 45.348  3546.33 55.784  3509.83 77.869  595.216 4.6861 591.860 6.5783 3.355591       8.076719  
1 1 1 7  11 5  o 278.585 1.9524 771.154 10.081  762.649 12.122  790.228 18.153  276.130 2.1949 281.041 3.2295 -4.911133      3.904794  
1 1 1 7  11 6  o 117.504 0.7534 138.198 1.7110  138.545 2.1596  137.614 2.8041  117.703 0.9174 117.305 1.1952 0.3979797      1.506715  
1 1 1 7  11 7  o 86.913  0.6543 75.678  1.1335  77.424  1.5519  73.681  1.6595  87.989  0.8819 85.836  0.9667 2.153595       1.308520  
1 1 1 7  11 8  o 109.165 1.0270 115.070 2.1544  105.425 2.6520  133.787 3.6946  102.672 1.2915 115.658 1.5972 -12.98626      2.054026  
1 1 1 7  11 9  o 136.894 0.9048 187.663 2.4521  185.665 3.7340  189.178 3.2514  136.252 1.3703 137.536 1.1820 -1.284851      1.809640  
1 1 1 7  11 10 o 325.483 1.9900 1052.88 12.654  1028.21 16.155  1092.06 20.357  320.596 2.5195 330.370 3.0809 -9.774261      3.979925  
1 1 1 7  11 11 o 463.536 2.7841 2154.90 25.690  2197.15 34.886  2104.85 37.973  468.533 3.7229 458.539 4.1407 9.994476       5.568223  
1 1 1 7  11 12 o 287.064 2.0813 828.289 11.860  859.458 16.009  790.369 17.658  293.089 2.7311 281.039 3.1415 12.05045       4.162659  
1 1 1 7  11 13 o 305.398 1.7235 933.119 10.527  931.460 14.844  934.797 14.932  305.125 2.4325 305.670 2.4424 -0.5455017     3.447065  
1 1 1 7  11 14 o 236.928 1.5713 561.602 7.4451  564.042 10.591  559.218 10.468  237.437 2.2303 236.420 2.2138 1.016830       3.142502  
1 1 1 7  11 15 o 208.467 1.3103 433.791 5.3809  429.301 7.0092  440.235 8.3971  207.163 1.6917 209.772 2.0015 -2.608597      2.620644  
1 1 1 7  11 16 o 219.421 1.2670 481.625 5.5599  482.730 7.8910  480.536 7.8351  219.671 1.7961 219.171 1.7874 0.4992218      2.533963  
1 1 1 7  11 17 o 132.647 0.9942 177.132 2.5476  180.505 3.2268  171.552 4.1508  134.339 1.2010 130.955 1.5848 3.383469       1.988479  
1 1 1 7  11 18 o 122.414 0.7929 149.233 1.9332  156.662 2.8947  143.251 2.5974  125.151 1.1565 119.676 1.0852 5.474915       1.585894  
1 1 1 7  11 19 o 92.747  0.7402 85.261  1.3433  82.452  1.7165  89.702  2.1580  90.795  0.9452 94.700  1.1394 -3.904099      1.480448  
1 1 1 7  11 20 o 125.413 0.8114 157.296 2.0345  158.802 2.9168  155.868 2.8393  125.997 1.1575 124.828 1.1373 1.168625       1.622722  
1 1 1 7  11 21 o 104.785 1.0295 109.194 2.1469  116.432 3.2343  103.493 2.8705  107.868 1.4992 101.702 1.4112 6.166023       2.058931  
1 1 1 7  11 22 o 78.391  0.7759 61.381  1.2148  63.200  1.7745  59.777  1.6665  79.482  1.1163 77.301  1.0779 2.181213       1.551783  
1 1 1 7  11 23 o 20.519  1.1563 4.2309  0.4727  3.8739  0.6774  4.5697  0.6598  19.671  1.7217 21.367  1.5441 -1.696136      2.312690  
1 1 1 7  11 24 o 65.850  0.6503 43.171  0.8538  46.038  1.2694  40.802  1.1538  67.836  0.9356 63.863  0.9033 3.973183       1.300530  
1 1 1 7  11 25 o 59.577  0.6727 35.450  0.7762  35.760  1.2699  35.265  0.9806  59.780  1.0622 59.373  0.8258 0.4073029      1.345422  
1 1 1 7  11 26 o 77.777  0.6909 60.342  1.0399  61.262  1.7073  59.800  1.3113  78.241  1.0911 77.313  0.8480 0.9276657      1.381861  
1 1 1 7  11 27 o 92.256  0.7319 85.176  1.3112  85.145  2.1256  85.194  1.6658  92.235  1.1523 92.276  0.9026 -0.4185486E-01 1.463737  
1 1 1 7  11 28 o 80.773  0.8388 65.335  1.2868  65.252  2.1951  65.379  1.5884  80.719  1.3597 80.826  0.9826 -0.1067276     1.677571  
1 1 1 7  11 29 o 60.604  0.8382 37.002  0.9697  35.970  1.6249  37.574  1.2085  59.933  1.3556 61.275  0.9861 -1.341801      1.676359  
1 1 1 7  11 30 o 65.296  0.7949 42.690  1.0379  42.248  1.4734  43.125  1.4624  64.960  1.1341 65.632  1.1141 -0.6721802     1.589778  
1 1 1 7  11 31 o 62.561  0.9143 39.263  1.1233  38.902  1.7603  39.510  1.4589  62.308  1.4126 62.814  1.1613 -0.5056458     1.828632  
1 1 1 7  11 32 o 76.707  0.7502 59.242  1.1215  57.418  1.7861  60.429  1.4411  75.716  1.1795 77.699  0.9273 -1.982857      1.500365  
1 1 1 7  11 33 o 87.394  0.7777 76.466  1.3154  76.714  2.1529  76.319  1.6616  87.487  1.2304 87.301  0.9516 0.1858292      1.555471  
1 1 1 7  11 34 o 37.469  0.9540 13.874  0.6920  14.902  1.1491  13.289  0.8668  38.529  1.4913 36.409  1.1903 2.119698       1.908083  
1 1 1 7  11 35 f 18.477  1.6628 3.4637  0.5952  3.4072  0.9659  3.4983  0.7557  18.328  2.6351 18.625  2.0287 -0.2967739     3.325556  
1 1 1 7  11 36 o 56.090  0.7926 31.395  0.8585  32.234  1.4203  30.911  1.0777  56.653  1.2535 55.526  0.9704 1.126781       1.585230  
1 1 1 7  11 37 o 13.379  2.1341 2.0259  0.5605  1.3056  0.9176  2.4547  0.7080  11.237  3.6077 15.520  2.2807 -4.283564      4.268141  
1 1 1 7  11 38 o 27.279  1.3496 7.4591  0.6914  7.8718  1.2207  7.2641  0.8390  27.754  2.1991 26.803  1.5651 0.9504852      2.699186  
1 1 1 7  11 39 o 13.271  2.1334 1.8340  0.5446  2.4864  0.8892  1.4425  0.6889  15.076  3.0557 11.466  2.9780 3.609970       4.266778  
1 1 1 7  11 40 o 13.755  2.0653 2.2105  0.5461  1.4924  0.8825  2.6561  0.6952  11.523  3.5119 15.987  2.1743 -4.463905      4.130559  
1 1 1 7  11 41 o 13.679  2.0993 2.0318  0.5419  2.3740  0.9022  1.8387  0.6777  14.463  3.2041 12.894  2.7133 1.568086       4.198596  
1 1 1 7  11 42 o 17.891  1.6466 3.4709  0.5668  3.3051  0.9210  3.5720  0.7191  17.359  2.6528 18.423  1.9515 -1.064213      3.293298  
1 1 1 7  11 43 o 20.028  1.5178 4.3002  0.5843  4.3215  0.9666  4.2880  0.7334  19.873  2.4318 20.184  1.8169 -0.3101730     3.035624  
1 1 1 7  11 44 o 15.988  2.2952 3.4012  0.6752  2.2875  1.1574  3.9757  0.8313  12.889  4.0410 19.086  2.1777 -6.197261      4.590433  
1 1 1 7  11 45 o 21.619  2.4018 5.4277  0.7841  7.0982  1.8357  5.0549  0.8672  21.850  4.3549 21.387  2.0273 0.4633007      4.803684  
1 1 1 7  11 46 o 7.4465  2.3435 0.3219  0.7129  0.5722  0.9332  -0.0290 1.1047  7.7790  3.3391 7.1139  3.2893 0.6651192      4.687086  
1 1 1 7  11 47 o 6.8658  2.1176 -0.2175 0.5978  1.2936  0.9449  -1.2262 0.7720  9.1193  3.5699 4.6124  2.2788 4.506881       4.235211  
1 1 1 7  12 0  o 697.128 5.4719 4864.31 76.282  4864.31 76.282  4864.31 76.282  697.128 5.4719 697.128 5.4719 -0.000000      0.000000  
1 1 1 7  12 1  o 241.258 1.4226 580.318 6.5920  575.607 8.2272  588.767 11.017  239.901 1.7147 242.615 2.2705 -2.713776      2.845222  
1 1 1 7  12 2  o 260.871 1.5279 680.187 7.6964  678.751 9.6900  682.641 12.667  260.506 1.8598 261.236 2.4245 -0.7297974     3.055703  
1 1 1 7  12 3  o 204.089 1.2795 413.646 5.1010  403.351 6.5079  430.047 8.2144  200.823 1.6203 207.355 1.9808 -6.532440      2.559063  
1 1 1 7  12 4  o 120.107 0.8139 144.254 1.9342  144.183 2.5547  144.349 2.9606  120.073 1.0638 120.141 1.2321 -0.6811523E-01 1.627838  
1 1 1 7  12 5  o 243.055 1.6038 590.907 7.7963  588.649 10.983  593.200 11.069  242.588 2.2637 243.523 2.2727 -0.9357147     3.207692  
1 1 1 7  12 6  o 381.250 2.4673 1452.88 18.789  1484.73 27.386  1424.56 25.825  385.188 3.5549 377.312 3.4222 7.876160       4.934508  
1 1 1 7  12 7  o 176.571 1.2830 312.641 4.2613  314.232 5.2132  309.437 7.3973  177.255 1.4705 175.886 2.1029 1.368912       2.566042  
1 1 1 7  12 8  o 123.782 0.9946 151.213 2.2303  148.545 2.6322  158.004 4.1996  121.875 1.0799 125.689 1.6706 -3.814384      1.989254  
1 1 1 7  12 9  o 291.959 1.9587 853.888 10.321  855.331 12.208  850.271 19.327  292.421 2.0873 291.496 3.3151 0.9253540      3.917492  
1 1 1 7  12 10 o 376.088 2.1787 1414.21 15.834  1411.10 19.956  1419.50 26.015  375.560 2.6568 376.615 3.4538 -1.055206      4.357425  
1 1 1 7  12 11 o 116.983 0.8773 136.862 2.0522  136.708 2.8742  137.023 2.9311  116.916 1.2292 117.050 1.2521 -0.1345139     1.754606  
1 1 1 7  12 12 o 367.807 2.0615 1353.80 15.165  1351.39 21.388  1356.23 21.504  367.479 2.9102 368.136 2.9207 -0.6566772     4.123058  
1 1 1 7  12 13 o 81.806  0.8335 66.941  1.3635  65.801  1.9324  68.072  1.9241  81.112  1.1912 82.500  1.1661 -1.388092      1.666961  
1 1 1 7  12 14 o 346.100 2.2490 1199.03 15.565  1190.46 21.792  1207.94 22.240  344.842 3.1597 347.359 3.2014 -2.516876      4.498065  
1 1 1 7  12 15 o 164.921 0.9878 272.031 3.2578  270.634 4.5749  273.468 4.6402  164.491 1.3906 165.350 1.4031 -0.8587036     1.975509  
1 1 1 7  12 16 o 186.673 1.0985 348.429 4.0993  353.328 5.9033  343.867 5.6967  187.939 1.5705 185.407 1.5363 2.531799       2.196983  
1 1 1 7  12 17 o 154.693 0.9429 239.169 2.9147  243.916 4.2262  234.863 4.0251  156.155 1.3532 153.232 1.3134 2.923798       1.885774  
1 1 1 7  12 18 o 94.663  0.6839 89.626  1.2949  89.402  1.8294  89.852  1.8331  94.544  0.9675 94.782  0.9670 -0.2376556     1.367875  
1 1 1 7  12 19 o 72.067  0.6298 51.879  0.9070  53.490  1.3166  50.424  1.2512  73.130  0.9002 71.004  0.8811 2.126823       1.259624  
1 1 1 7  12 20 o 45.227  0.7499 20.463  0.6777  21.641  0.9644  19.315  0.9526  46.512  1.0367 43.941  1.0839 2.571163       1.499899  
1 1 1 7  12 21 o 198.374 1.3595 393.717 5.3899  386.918 7.4567  401.156 7.7999  196.585 1.8966 200.163 1.9484 -3.577850      2.719036  
1 1 1 7  12 22 o 96.364  0.8345 92.742  1.6065  89.506  2.2093  96.372  2.3402  94.584  1.1679 98.144  1.1922 -3.559433      1.668977  
1 1 1 7  12 23 o 64.971  0.6501 42.230  0.8447  41.675  1.1947  42.785  1.1944  64.543  0.9255 65.398  0.9131 -0.8547897     1.300151  
1 1 1 7  12 24 o 103.864 0.7423 107.742 1.5393  111.146 2.2580  104.788 2.1039  105.392 1.0713 102.336 1.0280 3.056068       1.484687  
1 1 1 7  12 25 o 69.853  0.7285 48.137  0.9897  51.714  1.6237  46.022  1.2484  71.885  1.1294 67.822  0.9204 4.062546       1.456912  
1 1 1 7  12 26 o 18.191  1.3675 3.2799  0.4859  3.4856  0.7860  3.1526  0.6182  18.644  2.1079 17.739  1.7427 0.9050446      2.735012  
1 1 1 7  12 27 o 88.836  0.7610 79.158  1.3443  77.297  1.9992  80.694  1.8162  87.877  1.1375 89.796  1.0113 -1.919418      1.522045  
1 1 1 7  12 28 o 133.772 1.0730 177.623 2.6779  183.819 4.7740  174.779 3.2347  135.416 1.7627 132.127 1.2241 3.289337       2.146052  
1 1 1 7  12 29 o 73.148  0.7519 53.678  1.0939  52.328  1.6236  54.800  1.4803  72.300  1.1228 73.996  1.0002 -1.696480      1.503721  
1 1 1 7  12 30 o 87.657  0.9301 76.653  1.5843  78.239  2.5767  75.689  2.0090  88.367  1.4579 86.946  1.1553 1.420708       1.860186  
1 1 1 7  12 31 o 41.596  1.0235 17.630  0.8024  16.469  1.3657  18.243  0.9916  40.514  1.6855 42.678  1.1617 -2.163635      2.047051  
1 1 1 7  12 32 o 39.971  0.8853 15.773  0.6841  16.913  1.1395  15.130  0.8554  41.075  1.3870 38.867  1.1004 2.208050       1.770507  
1 1 1 7  12 33 o 27.776  1.1826 7.8490  0.6324  7.3658  1.0290  8.1423  0.8017  27.063  1.9011 28.490  1.4070 -1.427572      2.365109  
1 1 1 7  12 34 f 12.505  2.0300 1.2546  0.5696  3.1463  0.9546  0.2087  0.7099  17.612  2.7103 7.3978  3.0228 10.21384       4.059939  
1 1 1 7  12 35 o 50.301  0.8217 25.545  0.8014  24.676  1.2926  26.087  1.0214  49.582  1.3035 51.019  1.0010 -1.436768      1.643484  
1 1 1 7  12 36 o 18.569  1.5939 3.3213  0.5764  4.5141  0.9472  2.6200  0.7263  21.080  2.2467 16.058  2.2614 5.021931       3.187760  
1 1 1 7  12 37 o 32.392  1.0289 10.778  0.6430  9.7758  1.0298  11.419  0.8232  31.093  1.6559 33.690  1.2217 -2.596460      2.057809  
1 1 1 7  12 38 o 9.2768  2.5303 0.6432  0.6802  0.2008  1.0672  0.9460  0.8828  8.6064  3.6273 9.9471  3.5290 -1.340637      5.060694  
1 1 1 7  12 39 o 29.874  1.0738 9.0830  0.6197  9.0757  1.0162  9.0874  0.7820  29.797  1.7052 29.951  1.3055 -0.1541595     2.147548  
1 1 1 7  12 40 o 21.322  1.4173 4.7865  0.5785  4.4162  0.9454  5.0081  0.7314  20.534  2.3020 22.110  1.6541 -1.576057      2.834665  
1 1 1 7  12 41 o 27.998  1.1483 7.8350  0.6240  8.9798  1.0401  7.1913  0.7799  29.482  1.7639 26.513  1.4708 2.969217       2.296652  
1 1 1 7  12 42 o 11.401  2.2520 1.3359  0.5466  2.5102  0.9313  0.7189  0.6751  14.461  3.2927 8.3414  3.0732 6.120003       4.504042  
1 1 1 7  12 43 o 13.007  2.2545 2.0059  0.5651  2.3146  0.9426  1.8327  0.7060  13.578  3.4602 12.435  2.8912 1.143389       4.509072  
1 1 1 7  12 44 o 9.3172  2.5518 0.8306  0.6443  1.6570  1.1530  0.4554  0.7770  11.031  4.0211 7.6030  3.1429 3.428303       5.103599  
1 1 1 7  12 45 o 13.407  2.7214 2.5865  0.7627  2.5498  1.2150  2.6104  0.9797  12.917  4.1518 13.898  3.5194 -0.9808874     5.442719  
1 1 1 7  12 46 o 8.2942  2.4103 0.8303  0.6510  0.5486  0.9359  1.0943  0.9060  7.6816  3.3214 8.9067  3.4939 -1.225077      4.820628  
1 1 1 7  13 0  o 397.445 3.6344 1580.59 28.884  1580.59 28.884  1580.59 28.884  397.445 3.6344 397.445 3.6344 -0.000000      0.000000  
1 1 1 7  13 1  o 344.737 2.0839 1191.19 14.289  1211.15 19.316  1167.06 21.236  347.942 2.7757 341.533 3.1089 6.409027       4.167733  
1 1 1 7  13 2  o 114.854 0.7927 131.587 1.7907  130.102 2.3237  133.757 2.8098  114.059 1.0187 115.649 1.2148 -1.589523      1.585363  
1 1 1 7  13 3  o 127.143 0.8576 161.316 2.1465  159.706 2.7920  163.641 3.3565  126.371 1.1047 127.916 1.3120 -1.545410      1.715120  
1 1 1 7  13 4  o 35.091  0.8211 11.342  0.4350  10.877  0.4737  13.841  1.0988  32.980  0.7182 37.201  1.4769 -4.221500      1.642228  
1 1 1 7  13 5  o 152.961 1.1513 233.466 3.2663  232.568 3.9369  235.449 5.8509  152.495 1.2908 153.427 1.9067 -0.9327698     2.302580  
1 1 1 7  13 6  o 234.370 1.6352 553.421 7.3035  562.809 9.0868  536.288 12.275  237.210 1.9153 231.531 2.6509 5.679581       3.270457  
1 1 1 7  13 7  o 313.588 1.8271 982.683 11.059  979.604 13.914  987.966 18.226  312.939 2.2230 314.238 2.9001 -1.299103      3.654102  
1 1 1 7  13 8  o 105.299 0.8805 108.926 1.5724  107.236 1.7910  114.607 3.2843  103.552 0.8648 107.046 1.5341 -3.493889      1.761036  
1 1 1 7  13 9  o 256.919 1.8057 660.368 8.7155  660.349 10.636  660.407 15.207  256.934 2.0697 256.905 2.9596 0.2905273E-01  3.611495  
1 1 1 7  13 10 o 244.113 1.4356 597.670 6.8255  603.099 8.7335  589.150 10.940  245.550 1.7784 242.675 2.2541 2.874756       2.871183  
1 1 1 7  13 11 o 252.730 1.4884 640.052 7.3099  643.529 9.3099  634.462 11.804  253.639 1.8353 251.820 2.3438 1.818176       2.976816  
1 1 1 7  13 12 o 93.600  0.8130 87.078  1.4402  85.963  1.7652  89.297  2.4910  92.712  0.9520 94.488  1.3181 -1.776505      1.625958  
1 1 1 7  13 13 o 194.643 1.3167 379.002 5.1258  378.626 7.2412  379.380 7.2569  194.546 1.8611 194.740 1.8632 -0.1936493     2.633465  
1 1 1 7  13 14 o 72.686  0.8606 50.667  1.1522  47.565  1.3640  58.396  2.1528  68.963  0.9889 76.408  1.4088 -7.444954      1.721213  
1 1 1 7  13 15 o 46.005  0.7281 21.108  0.6676  18.764  0.9199  23.716  0.9705  43.315  1.0619 48.696  0.9965 -5.380947      1.456204  
1 1 1 7  13 16 o 223.685 1.2924 500.427 5.7795  507.017 8.3111  494.256 8.0423  225.109 1.8460 222.261 1.8092 2.848434       2.584758  
1 1 1 7  13 17 o 21.388  1.0580 4.5742  0.4523  4.8120  0.6467  4.3466  0.6327  21.932  1.4743 20.844  1.5178 1.087921       2.115953  
1 1 1 7  13 18 o 132.482 0.8391 175.533 2.2229  173.872 3.1065  177.277 3.1823  131.840 1.1781 133.124 1.1952 -1.284088      1.678268  
1 1 1 7  13 19 o 100.935 0.7142 101.764 1.4401  104.695 2.0990  99.157  1.9795  102.306 1.0258 99.564  0.9941 2.741898       1.428473  
1 1 1 7  13 20 o 171.130 1.0316 292.948 3.5295  289.263 4.9145  296.873 5.0721  170.020 1.4453 172.239 1.4724 -2.219574      2.063179  
1 1 1 7  13 21 o 180.402 1.2587 325.501 4.5366  332.280 6.5944  319.410 6.2509  182.180 1.8099 178.624 1.7497 3.556305       2.517367  
1 1 1 7  13 22 o 141.850 0.9725 201.901 2.7470  207.822 3.7487  195.034 4.0370  144.108 1.3007 139.592 1.4460 4.516129       1.944909  
1 1 1 7  13 23 o 57.147  0.6565 32.660  0.7500  33.086  1.0797  32.263  1.0427  57.507  0.9388 56.788  0.9180 0.7188187      1.313033  
1 1 1 7  13 24 o 59.283  0.6604 35.147  0.7828  34.074  1.0948  36.269  1.1196  58.358  0.9380 60.208  0.9298 -1.850597      1.320754  
1 1 1 7  13 25 o 78.402  0.7439 61.890  1.1547  58.531  1.7340  64.566  1.5479  76.474  1.1337 80.329  0.9634 -3.854912      1.487808  
1 1 1 7  13 26 o 176.885 1.0789 313.300 3.8156  316.434 5.4743  310.340 5.3210  177.743 1.5400 176.028 1.5114 1.714554       2.157723  
1 1 1 7  13 27 f 40.388  0.9388 15.873  0.7194  17.775  1.2614  14.956  0.8757  42.123  1.4973 38.653  1.1328 3.469570       1.877552  
1 1 1 7  13 28 o 108.580 1.0100 117.375 2.1489  121.536 3.4259  114.676 2.7592  110.142 1.5552 107.019 1.2891 3.122940       2.020053  
1 1 1 7  13 29 o 72.704  0.7991 52.864  1.1610  54.379  1.6820  51.485  1.6046  73.698  1.1412 71.711  1.1188 1.986374       1.598110  
1 1 1 7  13 30 o 68.283  0.8357 47.077  1.0498  45.711  1.8899  47.687  1.2625  67.541  1.3991 69.025  0.9145 -1.484581      1.671450  
1 1 1 7  13 31 o 51.554  0.9258 26.270  0.9063  27.761  1.5674  25.521  1.1108  52.623  1.4893 50.485  1.1002 2.138657       1.851597  
1 1 1 7  13 32 o 69.700  0.7518 48.824  1.0192  47.966  1.6382  49.366  1.3018  69.184  1.1839 70.216  0.9270 -1.031487      1.503663  
1 1 1 7  13 33 o 83.001  0.7707 68.670  1.2371  70.454  2.0389  67.631  1.5564  83.829  1.2161 82.174  0.9470 1.655228       1.541328  
1 1 1 7  13 34 o 30.861  1.0689 9.5715  0.6376  9.5589  1.0453  9.5789  0.8045  30.827  1.6955 30.896  1.3020 -0.6951332E-01 2.137722  
1 1 1 7  13 35 o 33.877  0.9978 11.535  0.6551  11.548  1.0675  11.527  0.8298  33.870  1.5759 33.884  1.2244 -0.1437378E-01 1.995681  
1 1 1 7  13 36 o 12.225  2.2910 1.5847  0.5570  1.6896  0.9063  1.5210  0.7061  12.534  3.4891 11.916  2.9700 0.6173077      4.582028  
1 1 1 7  13 37 o 45.474  0.8528 20.877  0.7519  20.543  1.2183  21.083  0.9556  45.143  1.3494 45.805  1.0431 -0.6625710     1.705619  
1 1 1 7  13 38 o 14.191  2.2753 2.4554  0.6265  1.3409  1.1099  2.9766  0.7590  11.389  3.9651 16.993  2.2331 -5.604411      4.550658  
1 1 1 7  13 39 o 11.763  2.1814 1.6228  0.5374  1.0002  0.8658  2.0131  0.6855  9.9036  3.4968 13.622  2.6090 -3.718773      4.362826  
1 1 1 7  13 40 o 48.775  0.8301 23.921  0.7853  24.835  1.2876  23.380  0.9910  49.439  1.3022 48.111  1.0299 1.327389       1.660262  
1 1 1 7  13 41 o 8.4348  2.2695 0.6671  0.5341  0.3669  0.8825  0.8407  0.6710  8.0001  3.3308 8.8696  3.0835 -0.8695803     4.538994  
1 1 1 7  13 42 o 7.0302  2.1466 0.0721  0.5356  0.4463  0.8833  -0.1455 0.6735  8.0427  3.3394 6.0177  2.6981 2.024946       4.293184  
1 1 1 7  13 43 f 16.156  2.0309 3.1334  0.6218  2.5437  0.9407  3.5908  0.8285  14.259  3.3515 18.052  2.2947 -3.792769      4.061837  
1 1 1 7  13 44 o 16.056  2.2914 3.2848  0.6749  3.1323  1.1802  3.3589  0.8227  14.915  3.9091 17.198  2.3919 -2.283055      4.582827  
1 1 1 7  13 45 o 8.1278  2.5264 0.5292  0.7945  0.4482  1.1303  0.6082  1.1169  8.0022  3.5464 8.2535  3.5990 -0.2512503     5.052754  
1 1 1 7  13 46 o 10.376  2.4483 1.6349  0.6137  1.3190  0.9526  1.8590  0.8024  9.3504  3.5999 11.401  3.3192 -2.050259      4.896541  
1 1 1 7  14 0  o 566.085 5.1477 3207.85 58.270  3207.85 58.270  3207.85 58.270  566.085 5.1477 566.085 5.1477 0.000000       0.000000  
1 1 1 7  14 1  o 211.678 1.5083 448.959 6.0034  450.442 7.3387  445.958 10.438  212.217 1.7290 211.139 2.4718 1.078613       3.016514  
1 1 1 7  14 2  o 122.130 0.9817 148.450 2.1955  147.385 2.6175  150.976 4.0322  121.398 1.0781 122.862 1.6409 -1.464470      1.963396  
1 1 1 7  14 3  o 152.191 1.1089 231.360 2.9790  231.029 3.4735  232.283 5.7930  151.990 1.1427 152.391 1.9007 -0.4010620     2.217731  
1 1 1 7  14 4  o 78.644  0.6492 61.959  1.0101  62.604  1.3379  61.104  1.5404  79.121  0.8455 78.167  0.9853 0.9541321      1.298355  
1 1 1 7  14 5  o 392.740 2.2771 1540.08 17.221  1530.98 21.580  1556.03 28.577  391.182 2.7583 394.299 3.6238 -3.117096      4.554146  
1 1 1 7  14 6  o 41.267  0.9117 16.872  0.6635  16.697  0.7715  17.369  1.3002  40.861  0.9441 41.673  1.5600 -0.8114433     1.823439  
1 1 1 7  14 7  o 394.123 2.2828 1552.48 17.364  1546.82 21.837  1562.21 28.634  393.187 2.7770 395.060 3.6240 -1.873199      4.565609  
1 1 1 7  14 8  o 389.994 2.2525 1523.93 17.055  1529.50 21.678  1514.89 27.628  390.968 2.7724 389.019 3.5510 1.949036       4.505101  
1 1 1 7  14 9  o 238.518 1.4157 568.281 6.5153  565.963 8.1899  572.277 10.753  237.867 1.7215 239.168 2.2479 -1.300385      2.831395  
1 1 1 7  14 10 o 86.914  0.7735 75.518  1.3422  76.082  1.9609  75.020  1.8410  87.219  1.1241 86.609  1.0628 0.6100693      1.547001  
1 1 1 7  14 11 o 110.153 0.8030 121.018 1.7479  119.228 2.2930  123.501 2.7004  109.185 1.0501 111.122 1.2151 -1.937157      1.605932  
1 1 1 7  14 12 f 29.013  0.8232 8.1019  0.4643  7.1693  0.5799  9.7683  0.7751  26.774  1.0829 31.252  1.2401 -4.477848      1.646408  
1 1 1 7  14 13 o 77.647  0.7225 60.289  1.1217  59.862  1.5674  60.737  1.6059  77.366  1.0130 77.929  1.0304 -0.5630264     1.444920  
1 1 1 7  14 14 o 111.596 0.8012 124.945 1.7817  130.275 2.4510  118.972 2.5945  114.129 1.0738 109.063 1.1894 5.065544       1.602427  
1 1 1 7  14 15 f 151.703 0.9622 229.843 2.8146  228.845 3.5347  231.572 4.6528  151.260 1.1684 152.146 1.5291 -0.8865204     1.924373  
1 1 1 7  14 16 o 65.287  0.6428 43.204  0.8241  46.275  1.0917  39.135  1.2566  68.022  0.8025 62.552  1.0045 5.469414       1.285655  
1 1 1 7  14 17 o 102.082 0.7417 104.561 1.4745  105.698 1.8871  102.778 2.3625  102.800 0.9179 101.364 1.1653 1.435722       1.483403  
1 1 1 7  14 18 o 41.917  0.7226 17.541  0.6029  17.245  0.8103  17.909  0.9022  41.521  0.9758 42.312  1.0661 -0.7909050     1.445259  
1 1 1 7  14 19 o 163.207 0.9918 266.471 3.2365  269.228 4.6388  263.855 4.5180  164.029 1.4140 162.385 1.3911 1.643204       1.983595  
1 1 1 7  14 20 o 99.781  0.7165 99.588  1.4297  98.733  2.0079  100.467 2.0361  99.347  1.0106 100.215 1.0159 -0.8686981     1.432901  
1 1 1 7  14 21 o 198.725 1.3670 395.504 5.4329  392.996 7.6344  398.079 7.7332  198.088 1.9270 199.363 1.9395 -1.274948      2.734051  
1 1 1 7  14 22 o 103.103 0.8057 106.507 1.6458  107.369 2.1879  105.385 2.4978  103.589 1.0561 102.618 1.2170 0.9710236      1.611344  
1 1 1 7  14 23 o 71.954  0.6595 51.777  0.9486  52.550  1.3645  51.054  1.3198  72.473  0.9414 71.434  0.9238 1.038658       1.318909  
1 1 1 7  14 24 o 113.122 0.7837 127.875 1.7705  131.408 2.5880  124.767 2.4276  114.587 1.1293 111.657 1.0871 2.930016       1.567462  
1 1 1 7  14 25 o 148.499 0.9410 220.643 2.7929  224.050 4.0373  217.516 3.8677  149.595 1.3494 147.403 1.3119 2.192734       1.882053  
1 1 1 7  14 26 o 123.207 1.1479 152.030 2.8269  154.532 4.0794  149.718 3.9210  124.179 1.6426 122.235 1.6039 1.943726       2.295753  
1 1 1 7  14 27 o 142.796 1.1685 205.002 3.3033  199.387 5.0060  209.333 4.3963  141.036 1.7747 144.556 1.5206 -3.520584      2.337081  
1 1 1 7  14 28 o 101.867 0.8691 103.867 1.7700  105.362 2.5446  102.465 2.4636  102.575 1.2404 101.158 1.2177 1.417595       1.738173  
1 1 1 7  14 29 o 17.447  1.6297 3.0579  0.5540  3.0639  0.8905  3.0541  0.7076  17.452  2.5513 17.443  2.0283 0.8819580E-02  3.259341  
1 1 1 7  14 30 o 46.608  0.9635 21.866  0.8531  21.462  1.4481  22.080  1.0557  46.261  1.5652 46.955  1.1241 -0.6939049     1.927049  
1 1 1 7  14 31 o 68.500  0.7857 47.004  1.0677  46.972  1.6160  47.028  1.4224  68.473  1.1800 68.527  1.0378 -0.5474854E-01 1.571497  
1 1 1 7  14 32 o 69.800  0.7992 48.895  1.1074  48.187  1.6644  49.458  1.4833  69.337  1.2002 70.264  1.0555 -0.9267960     1.598322  
1 1 1 7  14 33 o 18.982  1.5674 3.5976  0.5784  3.8089  0.9469  3.4718  0.7306  19.402  2.4401 18.562  1.9681 0.8405724      3.134891  
1 1 1 7  14 34 o 28.678  1.1138 8.1966  0.6216  8.5807  1.0127  7.9645  0.7873  29.195  1.7344 28.160  1.3979 1.034941       2.227614  
1 1 1 7  14 35 o 29.399  1.0933 8.8290  0.6201  8.2223  1.0013  9.2065  0.7899  28.537  1.7544 30.261  1.3051 -1.724554      2.186595  
1 1 1 7  14 36 o 31.869  1.0402 10.428  0.6355  9.5624  1.0368  10.949  0.8043  30.747  1.6860 32.990  1.2190 -2.243462      2.080483  
1 1 1 7  14 37 o 21.260  1.3775 4.5608  0.5668  4.7808  0.9360  4.4334  0.7123  21.614  2.1652 20.905  1.7036 0.7090321      2.755021  
1 1 1 7  14 38 o 27.484  1.3578 7.9137  0.6963  7.3139  1.2004  8.2179  0.8548  26.541  2.2615 28.427  1.5035 -1.886646      2.715665  
1 1 1 7  14 39 o 14.193  1.9552 2.0462  0.5342  3.0110  0.8788  1.4808  0.6728  16.857  2.6068 11.529  2.9148 5.327688       3.910403  
1 1 1 7  14 40 o 10.101  2.3400 1.1311  0.5397  1.0418  0.8782  1.1853  0.6842  9.9231  3.5199 10.278  3.0843 -0.3550854     4.679994  
1 1 1 7  14 41 o 10.958  2.0956 1.4992  0.5400  0.4203  0.8661  2.1854  0.6907  7.9719  3.3081 13.944  2.5734 -5.972301      4.191194  
1 1 1 7  14 42 o 6.4468  2.0307 -0.0689 0.5273  -0.2995 0.8496  0.0755  0.6725  6.4279  2.9363 6.4657  2.8058 -0.3779840E-01 4.061368  
1 1 1 7  14 43 o 5.7531  1.9655 -1.2585 0.6187  -0.1979 1.0702  -1.7911 0.7583  7.2161  3.2960 4.2901  2.1421 2.926083       3.930983  
1 1 1 7  14 44 o 8.6709  2.6122 0.7489  0.7088  0.9561  1.4703  0.6862  0.8091  9.2974  4.0911 8.0444  3.2491 1.253022       5.224345  
1 1 1 7  14 45 o 7.2021  2.3445 -0.0710 0.8010  -0.7751 1.1415  0.6120  1.1243  6.3192  3.0448 8.0850  3.5659 -1.765889      4.688994  
1 1 1 7  14 46 o 18.664  1.6878 4.0104  0.6096  5.1572  1.0343  3.4000  0.7546  20.392  2.5360 16.936  2.2280 3.455908       3.375696  
1 1 1 7  15 0  o 90.051  1.0866 81.130  1.9564  81.130  1.9564  81.130  1.9564  90.051  1.0866 90.051  1.0866 0.000000       0.000000  
1 1 1 7  15 1  o 202.706 1.3654 410.918 5.5345  414.914 7.9246  407.114 7.7328  203.668 1.9455 201.745 1.9165 1.922577       2.730879  
1 1 1 7  15 2  o 272.674 1.6709 744.785 9.0454  735.505 13.598  752.151 12.115  271.142 2.5075 274.207 2.2090 -3.064636      3.341743  
1 1 1 7  15 3  o 305.418 1.9951 933.213 12.185  926.665 17.054  940.041 17.415  304.325 2.8019 306.512 2.8408 -2.186157      3.990144  
1 1 1 7  15 4  o 259.114 1.5913 672.950 8.2078  686.120 11.145  657.344 12.133  261.894 2.1278 256.333 2.3666 5.561157       3.182515  
1 1 1 7  15 5  o 72.584  0.6545 52.389  0.9329  51.169  1.2030  54.230  1.4776  71.530  0.8409 73.638  1.0033 -2.108238      1.309060  
1 1 1 7  15 6  o 310.873 1.8186 964.264 10.872  957.190 13.595  976.816 18.110  309.320 2.1975 312.426 2.8983 -3.106079      3.637240  
1 1 1 7  15 7  o 289.433 1.6882 840.178 9.5087  846.979 12.148  829.417 15.280  290.968 2.0874 287.898 2.6537 3.069702       3.376302  
1 1 1 7  15 8  o 28.672  0.8033 8.3510  0.4474  8.8274  0.5779  7.6384  0.7068  29.710  0.9726 27.635  1.2787 2.074341       1.606575  
1 1 1 7  15 9  o 92.371  0.8787 83.909  1.4566  82.165  1.7072  88.573  2.7923  90.641  0.9418 94.102  1.4837 -3.461266      1.757311  
1 1 1 7  15 10 o 49.903  0.8565 24.207  0.7488  23.494  0.8638  26.362  1.5021  48.468  0.8911 51.337  1.4630 -2.869049      1.713036  
1 1 1 7  15 11 o 250.197 1.4782 626.715 7.1688  627.974 9.0857  624.638 11.669  250.546 1.8132 249.848 2.3352 0.6981964      2.956445  
1 1 1 7  15 12 o 29.678  0.9120 8.7884  0.5401  7.9972  0.7456  9.6619  0.7834  28.276  1.3184 31.080  1.2603 -2.804293      1.823918  
1 1 1 7  15 13 f 96.461  0.7973 92.969  1.5369  95.426  2.2274  90.736  2.1233  97.677  1.1402 95.246  1.1147 2.430511       1.594537  
1 1 1 7  15 14 o 213.445 1.2826 455.819 5.2986  455.757 6.6965  455.924 8.6647  213.440 1.5687 213.449 2.0297 -0.8956909E-02 2.565254  
1 1 1 7  15 15 o 60.172  0.6437 35.918  0.7485  35.103  0.9388  37.339  1.2399  59.244  0.7924 61.099  1.0146 -1.855289      1.287377  
1 1 1 7  15 16 o 119.787 0.8132 144.359 1.9049  147.636 2.4639  139.490 3.0033  121.491 1.0140 118.084 1.2717 3.407005       1.626463  
1 1 1 7  15 17 o 100.938 0.9073 96.606  1.5113  92.808  1.6932  111.487 3.3514  96.327  0.8789 105.550 1.5876 -9.223251      1.814649  
1 1 1 7  15 18 o 111.719 0.7874 125.268 1.7120  126.660 2.1890  123.077 2.7471  112.526 0.9727 110.912 1.2384 1.613533       1.574740  
1 1 1 7  15 19 o 72.830  0.8275 50.118  1.0085  47.877  1.1350  58.527  2.1984  69.185  0.8202 76.475  1.4374 -7.289940      1.654928  
1 1 1 7  15 20 o 45.502  0.7776 20.542  0.7037  19.146  0.9372  22.346  1.0655  43.746  1.0712 47.259  1.1273 -3.513115      1.555126  
1 1 1 7  15 21 o 76.927  0.8621 59.528  1.2527  60.164  1.5412  58.291  2.1504  77.545  0.9937 76.309  1.4090 1.236420       1.724152  
1 1 1 7  15 22 o 74.084  0.6632 54.878  0.9821  55.929  1.4165  53.904  1.3629  74.767  0.9473 73.401  0.9284 1.365143       1.326395  
1 1 1 7  15 23 o 107.190 0.7596 114.845 1.6267  117.767 2.3660  112.225 2.2400  108.480 1.0905 105.899 1.0576 2.580650       1.519158  
1 1 1 7  15 24 o 74.100  0.6749 54.938  1.0001  55.103  1.4232  54.778  1.4057  74.209  0.9589 73.991  0.9499 0.2181091      1.349744  
1 1 1 7  15 25 f 66.248  0.7332 43.920  0.9655  43.888  1.2950  43.959  1.4486  66.224  0.9778 66.271  1.0929 -0.4771423E-01 1.466471  
1 1 1 7  15 26 o 54.040  0.8796 29.431  0.9428  27.441  1.3975  31.093  1.2773  52.348  1.3348 55.733  1.1459 -3.384491      1.759222  
1 1 1 7  15 27 o 89.500  0.9099 80.283  1.6067  80.645  2.1088  79.782  2.4806  89.751  1.1748 89.250  1.3897 0.5014572      1.819726  
1 1 1 7  15 28 o 65.521  0.7554 43.158  0.9814  41.454  1.4714  44.524  1.3172  64.346  1.1433 66.696  0.9875 -2.350327      1.510732  
1 1 1 7  15 29 o 137.318 0.9377 188.541 2.4882  190.523 4.0946  187.380 3.1331  137.853 1.4851 136.783 1.1453 1.070663       1.875426  
1 1 1 7  15 30 o 11.736  2.5871 1.3543  0.6494  1.5324  1.0979  1.2585  0.8054  12.371  3.9437 11.100  3.3495 1.271296       5.174135  
1 1 1 7  15 31 o 54.742  0.7764 29.719  0.8222  31.202  1.3612  28.866  1.0317  55.795  1.2198 53.689  0.9608 2.105804       1.552771  
1 1 1 7  15 32 o 47.443  0.8269 22.633  0.7607  22.280  1.2330  22.849  0.9665  47.129  1.3081 47.756  1.0119 -0.6272278     1.653836  
1 1 1 7  15 33 f 24.515  1.2756 6.2521  0.5962  5.2971  0.9599  6.8518  0.7606  22.912  2.0948 26.119  1.4561 -3.206993      2.551159  
1 1 1 7  15 34 o 19.123  1.5272 3.6665  0.5680  3.8644  0.9279  3.5478  0.7183  19.505  2.3785 18.740  1.9164 0.7650394      3.054480  
1 1 1 7  15 35 o 24.689  1.2072 6.1042  0.5809  6.4067  0.9427  5.9190  0.7376  25.151  1.8740 24.227  1.5223 0.9242115      2.414370  
1 1 1 7  15 36 o 27.153  1.1182 7.2970  0.5925  8.1627  0.9695  6.7808  0.7486  28.386  1.7077 25.919  1.4441 2.466524       2.236434  
1 1 1 7  15 37 o 22.993  1.4929 5.4427  0.6158  5.4113  1.1591  5.4550  0.7268  22.807  2.5411 23.179  1.5678 -0.3715115     2.985836  
1 1 1 7  15 38 o 15.022  2.2141 2.2940  0.6091  3.2294  1.1033  1.8839  0.7306  16.976  3.3695 13.068  2.8732 3.907989       4.428129  
1 1 1 7  15 39 o 15.634  1.9041 2.8066  0.5430  2.0999  0.8785  3.2435  0.6907  13.574  3.2700 17.694  1.9520 -4.119473      3.808272  
1 1 1 7  15 40 o 27.851  1.1257 8.0291  0.6084  7.8591  0.9804  8.1355  0.7758  27.505  1.7823 28.198  1.3756 -0.6936569     2.251425  
1 1 1 7  15 41 f 6.5640  2.0597 -0.2070 0.5268  0.3881  0.8775  -0.5424 0.6588  7.8908  3.3056 5.2373  2.4583 2.653478       4.119437  
1 1 1 7  15 42 f 7.4706  2.1564 0.3887  0.5404  -0.2012 0.8681  0.7620  0.6906  6.5816  2.9951 8.3596  3.1031 -1.778008      4.312778  
1 1 1 7  15 43 o 9.2974  2.5315 1.0223  0.6367  1.2210  1.0991  0.9219  0.7811  9.7780  3.8445 8.8168  3.2946 0.9612331      5.063070  
1 1 1 7  15 44 o 20.116  2.1305 4.9946  0.8571  5.0552  1.2145  4.9345  1.2097  20.256  2.9977 19.975  3.0280 0.2813435      4.260907  
1 1 1 7  15 45 o 13.327  2.3107 2.3608  0.6418  3.7339  1.0015  1.4040  0.8360  16.847  3.0875 9.8076  3.4387 7.039656       4.621367  
1 1 1 7  16 0  o 147.673 1.2744 218.137 3.7633  218.137 3.7633  218.137 3.7633  147.673 1.2744 147.673 1.2744 -0.000000      0.000000  
1 1 1 7  16 1  o 125.925 0.7989 158.582 2.0119  159.335 2.8641  157.849 2.8268  126.220 1.1345 125.631 1.1250 0.5895996      1.597782  
1 1 1 7  16 2  o 269.911 1.5355 728.846 8.2890  728.514 11.710  729.180 11.735  269.850 2.1696 269.973 2.1734 -0.1229858     3.071023  
1 1 1 7  16 3  o 194.668 1.1386 378.788 4.4296  385.507 6.4126  372.656 6.1260  196.318 1.6332 193.019 1.5869 3.298538       2.277200  
1 1 1 7  16 4  o 59.838  0.6431 35.834  0.7632  35.621  1.1549  35.999  1.0167  59.680  0.9676 59.997  0.8473 -0.3163567     1.286171  
1 1 1 7  16 5  o 172.889 1.1930 298.992 4.1250  298.196 5.8087  299.801 5.8589  172.657 1.6822 173.121 1.6921 -0.4636383     2.385986  
1 1 1 7  16 6  o 267.444 1.7623 715.664 9.4248  720.682 13.460  710.836 13.201  268.363 2.5079 266.526 2.4765 1.837189       3.524532  
1 1 1 7  16 7  o 286.028 1.8775 818.619 10.738  825.482 15.357  812.052 15.021  287.199 2.6736 284.856 2.6366 2.342712       3.754972  
1 1 1 7  16 8  f 165.649 1.1520 274.331 3.8146  270.287 5.2932  278.699 5.5021  164.380 1.6100 166.918 1.6481 -2.537247      2.304037  
1 1 1 7  16 9  o 210.420 1.4918 434.664 5.4191  426.766 6.2202  459.540 11.039  206.555 1.5057 214.284 2.5757 -7.729004      2.983532  
1 1 1 7  16 10 o 137.076 0.8909 187.049 2.3403  184.876 2.9104  191.027 3.9368  135.959 1.0703 138.194 1.4244 -2.235199      1.781704  
1 1 1 7  16 11 o 76.095  0.8999 57.911  1.3695  57.911  1.3695  ?       ?       76.095  0.8999 ?       ?      ?              ?         
1 1 1 7  16 12 o 123.887 1.0684 152.566 2.5435  150.107 3.1704  157.008 4.2606  122.501 1.2940 125.273 1.7005 -2.771935      2.136890  
1 1 1 7  16 13 o 183.153 1.1169 336.925 3.9946  341.886 5.1423  329.377 6.3435  184.869 1.3908 181.437 1.7481 3.432114       2.233886  
1 1 1 7  16 14 o 163.159 1.0210 266.518 3.2305  267.118 4.0973  265.534 5.2518  163.410 1.2537 162.907 1.6119 0.5029297      2.042046  
1 1 1 7  16 15 o 116.356 1.0166 136.276 2.3176  139.752 3.0121  131.231 3.6287  118.193 1.2742 114.520 1.5843 3.672562       2.033133  
1 1 1 7  16 16 o 192.646 1.1820 370.449 4.3829  367.851 5.4871  375.028 7.2847  191.737 1.4309 193.555 1.8818 -1.818726      2.364041  
1 1 1 7  16 17 o 133.979 1.0676 180.771 2.7070  183.204 3.3396  176.110 4.6225  135.319 1.2340 132.640 1.7425 2.678940       2.135172  
1 1 1 7  16 18 o 129.338 0.8657 167.716 2.1775  168.861 2.7777  165.890 3.5071  129.920 1.0690 128.756 1.3619 1.164383       1.731355  
1 1 1 7  16 19 o 86.866  0.8333 75.370  1.3835  75.061  1.7180  75.941  2.3337  86.620  0.9917 87.111  1.3395 -0.4915848     1.666632  
1 1 1 7  16 20 o 90.100  0.8923 81.421  1.5108  81.757  1.8461  80.738  2.6289  90.395  1.0211 89.804  1.4637 0.5907745      1.784653  
1 1 1 7  16 21 o 40.877  0.9577 16.529  0.7348  16.167  0.8912  17.296  1.2983  40.194  1.1087 41.559  1.5620 -1.365150      1.915447  
1 1 1 7  16 22 o 67.196  0.6933 45.068  0.9022  44.736  1.1392  45.627  1.4777  66.870  0.8518 67.522  1.0942 -0.6525955     1.386676  
1 1 1 7  16 23 o 44.037  0.7658 19.492  0.6556  19.776  0.8377  19.042  1.0534  44.457  0.9421 43.617  1.2075 0.8399620      1.531564  
1 1 1 7  16 24 o 30.734  1.0744 9.3014  0.6044  9.0733  0.7174  9.8589  1.1217  30.106  1.1914 31.362  1.7883 -1.255556      2.148868  
1 1 1 7  16 25 o 62.497  0.8968 39.387  1.1013  40.721  1.4431  37.528  1.7041  63.781  1.1313 61.213  1.3919 2.567204       1.793678  
1 1 1 7  16 26 o 84.302  0.9125 71.244  1.5189  71.687  1.9981  70.638  2.3376  84.622  1.1806 83.982  1.3917 0.6393738      1.825040  
1 1 1 7  16 27 o 105.342 0.9432 112.080 1.9126  114.696 2.4138  107.667 3.1352  107.033 1.1276 103.652 1.5124 3.380562       1.886447  
1 1 1 7  16 28 o 66.485  0.7266 44.255  0.9660  44.121  1.3793  44.385  1.3532  66.385  1.0389 66.585  1.0162 -0.1998596     1.453232  
1 1 1 7  16 29 o 124.205 1.0045 155.522 2.2937  152.305 4.1427  156.944 2.7544  123.217 1.6811 125.193 1.1001 -1.975143      2.009002  
1 1 1 7  16 30 o 41.486  1.0710 17.451  0.8702  16.301  1.3516  18.265  1.1372  40.290  1.6773 42.681  1.3322 -2.390362      2.141995  
1 1 1 7  16 31 o 17.085  1.7232 2.8160  0.5590  3.9896  0.9183  2.1251  0.7045  19.885  2.3090 14.286  2.5584 5.598745       3.446307  
1 1 1 7  16 32 o 24.164  1.3875 5.5490  0.6229  6.7982  1.1573  5.0395  0.7391  25.942  2.2306 22.387  1.6508 3.555372       2.775042  
1 1 1 7  16 33 o 48.337  0.8159 23.521  0.7679  23.076  1.2300  23.806  0.9829  47.943  1.2827 48.731  1.0085 -0.7884903     1.631735  
1 1 1 7  16 34 o 25.841  1.1909 6.7371  0.5946  6.7529  0.9762  6.7278  0.7497  25.834  1.8894 25.848  1.4502 -0.1399422E-01 2.381825  
1 1 1 7  16 35 o 21.474  1.3833 4.7196  0.5726  4.5511  0.9352  4.8207  0.7242  21.118  2.2142 21.831  1.6588 -0.7131176     2.766629  
1 1 1 7  16 36 o 39.496  0.9072 16.080  0.6901  14.310  1.1028  17.220  0.8848  37.618  1.4658 41.374  1.0692 -3.755310      1.814322  
1 1 1 7  16 37 o 19.992  1.7023 4.2533  0.6077  3.9838  1.1305  4.3629  0.7207  19.337  2.9232 20.648  1.7453 -1.311312      3.404548  
1 1 1 7  16 38 o 10.758  2.4784 1.2994  0.6056  0.9896  1.0635  1.4480  0.7368  10.163  3.8345 11.352  3.1410 -1.189636      4.956719  
1 1 1 7  16 39 o 23.603  1.2801 5.8347  0.5817  5.4618  0.9427  6.0640  0.7392  22.871  2.0610 24.335  1.5188 -1.463968      2.560152  
1 1 1 7  16 40 o 10.854  2.1935 1.4625  0.5387  0.7435  0.8688  1.9116  0.6866  8.7851  3.4264 12.923  2.7398 -4.137622      4.387077  
1 1 1 7  16 41 f 17.764  1.6308 3.4151  0.5610  3.5287  0.9178  3.3474  0.7089  17.818  2.5754 17.709  2.0014 0.1084557      3.261677  
1 1 1 7  16 42 o 15.829  2.0563 2.9379  0.6215  3.2189  0.9549  2.7313  0.8187  16.393  3.0262 15.265  2.7848 1.128068       4.112566  
1 1 1 7  16 43 o 12.899  2.7606 2.4612  0.7947  1.9474  1.1358  2.9540  1.1122  11.361  4.0056 14.437  3.8000 -3.076094      5.521298  
1 1 1 7  16 44 o 18.282  2.1308 4.2149  0.7437  4.5364  1.1876  4.0075  0.9540  18.341  3.3629 18.223  2.6176 0.1187668      4.261560  
1 1 1 7  16 45 o 8.1548  2.3247 0.7449  0.5714  1.5195  0.9640  0.3252  0.7095  9.6921  3.6525 6.6175  2.8770 3.074655       4.649478  
1 1 1 7  17 0  o 111.670 1.2392 124.758 2.7670  124.758 2.7670  124.758 2.7670  111.670 1.2392 111.670 1.2392 0.000000       0.000000  
1 1 1 7  17 1  o 425.852 2.3831 1815.64 20.295  1806.61 28.492  1824.93 28.917  424.780 3.3537 426.923 3.3867 -2.143005      4.766253  
1 1 1 7  17 2  o 233.130 1.3428 543.413 6.2572  551.892 9.0343  535.596 8.6748  234.876 1.9232 231.385 1.8745 3.491364       2.685622  
1 1 1 7  17 3  o 283.888 1.6128 806.301 9.1559  801.147 12.832  811.646 13.068  282.965 2.2674 284.811 2.2941 -1.846222      3.225577  
1 1 1 7  17 4  o 50.878  0.7116 25.675  0.7019  26.745  1.1539  25.046  0.8843  51.712  1.1157 50.043  0.8836 1.668964       1.423154  
1 1 1 7  17 5  o 197.642 1.1582 389.481 4.5621  376.638 6.1575  405.109 6.7926  194.044 1.5866 201.240 1.6877 -7.196564      2.316391  
1 1 1 7  17 6  o 139.459 1.0167 194.520 2.8349  195.198 4.0603  193.875 3.9598  139.696 1.4533 139.222 1.4221 0.4734650      2.033317  
1 1 1 7  17 7  o 319.542 1.8693 1020.58 11.521  1016.70 14.475  1027.29 19.028  318.752 2.2706 320.332 2.9701 -1.580109      3.738605  
1 1 1 7  17 8  o 149.644 1.0645 223.988 3.1854  225.052 4.5444  222.961 4.4663  149.993 1.5149 149.295 1.4958 0.6979980      2.128906  
1 1 1 7  17 9  o 210.507 1.4202 443.365 5.9788  446.281 8.5217  440.538 8.3905  211.188 2.0175 209.826 1.9994 1.362152       2.840431  
1 1 1 7  17 10 o 78.551  0.8043 60.879  1.2304  58.237  1.5554  65.295  2.0110  76.307  1.0192 80.795  1.2445 -4.488327      1.608599  
1 1 1 7  17 11 o 138.118 1.0050 190.663 2.7735  194.609 4.0262  187.099 3.8262  139.476 1.4433 136.760 1.3989 2.716232       2.009987  
1 1 1 7  17 12 o 120.902 1.1444 145.808 2.7537  142.020 3.6941  150.544 4.1310  119.143 1.5503 122.661 1.6839 -3.518166      2.288880  
1 1 1 7  17 13 o 312.265 1.8298 976.264 11.051  975.203 13.951  978.051 18.107  312.100 2.2350 312.431 2.8977 -0.3309937     3.659510  
1 1 1 7  17 14 o 119.744 0.9547 145.072 2.0670  147.301 2.4565  139.665 3.8254  121.351 1.0121 118.138 1.6190 3.213196       1.909385  
1 1 1 7  17 15 o 52.048  0.8243 27.924  0.7414  28.793  0.8622  25.460  1.4523  53.654  0.8034 50.442  1.4396 3.211800       1.648622  
1 1 1 7  17 16 o 61.686  0.6589 37.716  0.7816  36.839  0.9737  39.306  1.3106  60.689  0.8022 62.683  1.0454 -1.994331      1.317724  
1 1 1 7  17 17 o 47.188  0.8475 22.006  0.6940  21.736  0.7998  22.829  1.3964  46.616  0.8578 47.761  1.4619 -1.144928      1.694978  
1 1 1 7  17 18 o 125.958 0.8605 157.987 2.0829  156.016 2.5989  161.526 3.4827  124.876 1.0406 127.040 1.3707 -2.163818      1.720964  
1 1 1 7  17 19 o 67.565  0.6800 45.867  0.8951  46.555  1.1478  44.798  1.4301  68.219  0.8413 66.911  1.0686 1.307732       1.360046  
1 1 1 7  17 20 f 57.347  0.8722 32.782  0.9353  32.543  1.1344  33.290  1.6529  57.030  0.9946 57.664  1.4332 -0.6334038     1.744476  
1 1 1 7  17 21 f 90.947  0.8737 83.045  1.4113  83.344  1.6535  82.243  2.7084  91.270  0.9058 90.624  1.4943 0.6450424      1.747421  
1 1 1 7  17 22 o 21.775  1.2044 4.7328  0.5119  4.6715  0.6540  4.8297  0.8226  21.598  1.5140 21.952  1.8736 -0.3540459     2.408880  
1 1 1 7  17 23 o 88.158  0.8399 78.831  1.3680  80.570  1.6547  75.075  2.4317  89.733  0.9220 86.583  1.4043 3.149681       1.679879  
1 1 1 7  17 24 o 69.994  0.8941 48.781  1.2166  47.923  1.5418  50.198  1.9803  69.192  1.1142 70.796  1.3986 -1.603935      1.788146  
1 1 1 7  17 25 o 92.831  0.9424 86.486  1.7250  87.474  2.2650  85.122  2.6620  93.475  1.2115 92.187  1.4438 1.287376       1.884770  
1 1 1 7  17 26 o 28.108  1.0982 7.8638  0.5998  7.6950  0.7589  8.1447  0.9790  27.716  1.3690 28.500  1.7175 -0.7840881     2.196391  
1 1 1 7  17 27 o 26.297  1.2089 7.1006  0.6134  7.6741  0.7906  6.2334  0.9722  27.674  1.4285 24.919  1.9506 2.754662       2.417748  
1 1 1 7  17 28 o 34.789  1.0010 12.413  0.6749  13.522  0.8784  10.813  1.0546  36.743  1.1953 32.836  1.6059 3.907040       2.001904  
1 1 1 7  17 29 o 9.7728  2.5750 0.7449  0.6776  0.6239  0.9782  0.8565  0.9394  9.5041  3.6506 10.042  3.6325 -0.5375404     5.149939  
1 1 1 7  17 30 o 112.028 0.8272 125.767 1.8533  124.226 2.6066  127.343 2.6356  111.333 1.1706 112.722 1.1691 -1.388741      1.654401  
1 1 1 7  17 31 o 10.409  2.3882 1.0737  0.5686  1.1750  0.8200  0.9799  0.7892  10.773  3.4055 10.046  3.3491 0.7267799      4.776364  
1 1 1 7  17 32 o 47.473  0.8198 22.606  0.7782  22.091  1.1008  23.120  1.1002  46.931  1.1727 48.015  1.1457 -1.083782      1.639525  
1 1 1 7  17 33 o 33.591  0.9817 11.344  0.6590  11.494  0.9529  11.206  0.9124  33.801  1.4096 33.380  1.3667 0.4213371      1.963403  
1 1 1 7  17 34 o 10.565  2.3404 1.1615  0.5491  1.1983  0.7858  1.1264  0.7678  10.705  3.3243 10.425  3.2952 0.2799911      4.680768  
1 1 1 7  17 35 o 36.662  0.9210 13.523  0.6743  14.642  0.9747  12.496  0.9338  38.119  1.2784 35.205  1.3262 2.913784       1.842099  
1 1 1 7  17 36 o 16.376  1.7700 2.8440  0.5549  3.5273  0.7985  2.2060  0.7717  18.491  2.1593 14.262  2.8052 4.228255       3.540007  
1 1 1 7  17 37 o 57.832  0.9222 33.786  1.0641  35.781  1.5733  32.103  1.4447  59.388  1.3246 56.277  1.2836 3.110867       1.844469  
1 1 1 7  17 38 o 43.521  1.1024 19.444  0.9404  19.068  1.4758  19.700  1.2203  43.063  1.7136 43.980  1.3873 -0.9173698     2.204772  
1 1 1 7  17 39 o 14.347  2.1634 2.3716  0.5988  2.3453  0.9000  2.3925  0.8021  14.159  3.2458 14.535  2.8613 -0.3755941     4.326885  
1 1 1 7  17 40 o 25.646  1.3121 6.9746  0.6661  6.5732  0.9965  7.2987  0.8956  24.865  2.0039 26.426  1.6945 -1.560829      2.624236  
1 1 1 7  17 41 o 9.2719  2.3905 1.0061  0.5942  0.6383  0.9006  1.2896  0.7907  8.3617  3.4087 10.182  3.3523 -1.820390      4.780954  
1 1 1 7  17 42 o 16.938  2.6149 3.8391  0.8609  4.0012  1.1889  3.6605  1.2483  17.560  3.5094 16.315  3.8774 1.245092       5.229748  
1 1 1 7  17 43 o 13.718  2.4872 2.3853  0.7506  1.1235  0.9638  4.3296  1.1964  9.2836  3.6114 18.152  3.4208 -8.868775      4.974329  
1 1 1 7  17 44 o 6.9630  2.2319 0.1653  0.6493  0.1308  1.1165  0.1830  0.7982  7.2658  3.3386 6.6602  2.9630 0.6055636      4.463819  
1 1 1 7  18 0  o 179.972 1.5121 324.016 5.4419  324.016 5.4419  324.016 5.4419  179.972 1.5121 179.972 1.5121 -0.000000      0.000000  
1 1 1 7  18 1  o 287.837 1.6354 828.751 9.4108  839.604 13.539  818.606 13.090  289.658 2.3370 286.017 2.2884 3.641022       3.270836  
1 1 1 7  18 2  o 336.332 1.8969 1132.23 12.759  1128.79 17.965  1135.73 18.124  335.817 2.6748 336.847 2.6903 -1.029724      3.793703  
1 1 1 7  18 3  o 103.807 0.7817 107.423 1.5946  105.920 2.0638  109.650 2.5120  102.910 1.0027 104.704 1.1996 -1.793411      1.563464  
1 1 1 7  18 4  f 151.834 0.9308 230.556 2.8258  228.940 3.9500  232.249 4.0443  151.290 1.3055 152.378 1.3270 -1.088791      1.861518  
1 1 1 7  18 5  o 198.785 1.2590 394.367 4.9340  389.679 6.4377  401.042 7.6812  197.364 1.6309 200.206 1.9183 -2.842010      2.517907  
1 1 1 7  18 6  o 42.234  0.7798 18.227  0.6323  19.384  0.8049  16.361  1.0220  44.024  0.9141 40.444  1.2635 3.580410       1.559531  
1 1 1 7  18 7  o 21.394  1.0388 4.7070  0.4239  5.0651  0.5374  4.1169  0.6898  22.503  1.1940 20.285  1.7002 2.217768       2.077543  
1 1 1 7  18 8  o 57.442  0.6263 32.927  0.6918  32.738  0.8652  33.262  1.1518  57.215  0.7561 57.668  0.9986 -0.4539413     1.252603  
1 1 1 7  18 9  o 73.283  0.8007 52.494  0.9887  51.485  1.1221  55.997  2.0912  71.749  0.7819 74.817  1.3976 -3.068054      1.601453  
1 1 1 7  18 10 o 145.663 1.0490 212.123 3.0538  208.531 4.2252  216.052 4.4187  144.374 1.4633 146.952 1.5035 -2.578705      2.097999  
1 1 1 7  18 11 o 90.240  0.7794 81.399  1.4061  79.709  1.9523  83.221  2.0268  89.267  1.0935 91.212  1.1110 -1.945007      1.558881  
1 1 1 7  18 12 f 68.550  0.7436 47.072  0.9690  47.224  1.1980  46.785  1.6479  68.712  0.8717 68.387  1.2048 0.3258591      1.487103  
1 1 1 7  18 13 o 63.430  0.7218 40.182  0.9148  41.686  1.3300  38.831  1.2602  64.555  1.0301 62.305  1.0114 2.249348       1.443612  
1 1 1 7  18 14 o 40.804  0.7887 16.658  0.6436  16.847  0.9085  16.468  0.9120  41.036  1.1069 40.572  1.1239 0.4641647      1.577488  
1 1 1 7  18 15 o 53.862  0.7304 29.024  0.7867  29.248  1.1090  28.798  1.1162  54.071  1.0255 53.654  1.0402 0.4179688      1.460701  
1 1 1 7  18 16 o 76.823  0.7559 59.037  1.1614  59.595  1.6561  58.497  1.6290  77.180  1.0729 76.466  1.0652 0.7135468      1.511885  
1 1 1 7  18 17 o 88.371  0.7183 78.516  1.2403  79.994  1.6003  76.293  1.9628  89.422  0.8948 87.320  1.1239 2.102737       1.436619  
1 1 1 7  18 18 o 80.062  0.6980 64.340  1.0855  65.017  1.3836  63.255  1.7508  80.617  0.8581 79.506  1.1010 1.110634       1.395951  
1 1 1 7  18 19 o 47.460  0.9195 22.389  0.8127  22.119  0.9811  22.979  1.4508  47.016  1.0434 47.904  1.5143 -0.8882942     1.838949  
1 1 1 7  18 20 o 51.420  0.9093 25.629  0.8620  24.403  1.0237  28.617  1.5976  49.382  1.0365 53.457  1.4943 -4.074295      1.818613  
1 1 1 7  18 21 o 13.492  1.9139 1.8678  0.4882  1.7755  0.6220  2.0158  0.7880  13.087  2.4668 13.898  2.9269 -0.8104267     3.827747  
1 1 1 7  18 22 o 102.691 0.8957 105.673 1.6713  105.801 1.9857  105.362 3.0950  102.824 0.9656 102.559 1.5089 0.2650223      1.791401  
1 1 1 7  18 23 o 32.240  1.3679 10.097  0.7861  9.7257  0.9144  11.150  1.5388  31.160  1.4673 33.321  2.3090 -2.161716      2.735736  
1 1 1 7  18 24 o 90.802  0.9359 82.672  1.6711  83.179  2.1772  81.945  2.6072  91.152  1.1943 90.451  1.4412 0.7016296      1.871748  
1 1 1 7  18 25 o 61.795  0.7463 38.226  0.8959  38.224  1.1386  38.228  1.4515  61.801  0.9212 61.789  1.1745 0.1184464E-01  1.492694  
1 1 1 7  18 26 o 48.600  0.8073 23.077  0.7589  21.548  0.9454  25.848  1.2728  46.397  1.0188 50.802  1.2527 -4.405457      1.614650  
1 1 1 7  18 27 o 56.044  0.7810 31.395  0.8543  31.187  1.0928  31.721  1.3698  55.815  0.9790 56.273  1.2171 -0.4587746     1.561955  
1 1 1 7  18 28 f 26.560  1.2989 7.1869  0.6801  8.0673  0.9283  6.1673  0.9991  28.353  1.6371 24.767  2.0169 3.585287       2.597708  
1 1 1 7  18 29 o 20.456  1.6788 4.2118  0.6860  4.4920  0.9971  3.9599  0.9452  21.102  2.3626 19.811  2.3856 1.290924       3.357515  
1 1 1 7  18 30 o 14.203  2.2299 2.1064  0.6139  1.8960  0.8135  2.3847  0.9356  13.389  3.0970 15.016  3.2090 -1.627611      4.459773  
1 1 1 7  18 31 o 17.637  1.7044 3.1490  0.5969  3.6657  0.8605  2.6698  0.8286  19.045  2.2591 16.230  2.5527 2.815403       3.408789  
1 1 1 7  18 32 o 60.586  0.7605 36.832  0.9213  36.617  1.3156  37.038  1.2907  60.411  1.0888 60.762  1.0621 -0.3505936     1.521060  
1 1 1 7  18 33 o 42.084  0.8625 17.812  0.7257  17.592  1.0372  18.023  1.0157  41.826  1.2399 42.343  1.1994 -0.5166626     1.725063  
1 1 1 7  18 34 o 12.184  2.2542 1.6091  0.5561  1.5396  0.7973  1.6749  0.7759  11.930  3.2530 12.438  3.1214 -0.5075693     4.508319  
1 1 1 7  18 35 o 26.699  1.1293 7.2366  0.6030  7.1603  0.8538  7.3124  0.8517  26.556  1.6075 26.842  1.5865 -0.2857666     2.258500  
1 1 1 7  18 36 o 36.899  0.9230 13.799  0.6811  13.937  0.9691  13.663  0.9575  37.081  1.3068 36.716  1.3040 0.3649025      1.846062  
1 1 1 7  18 37 o 8.9862  2.4358 0.6574  0.6221  1.0153  0.9184  0.3540  0.8456  9.9697  3.5932 8.0027  3.2895 1.967003       4.871523  
1 1 1 7  18 38 o 27.834  1.2168 8.0814  0.6698  8.8677  0.9148  7.1731  0.9833  29.388  1.5565 26.280  1.8707 3.108465       2.433567  
1 1 1 7  18 39 o 12.479  2.3784 1.9419  0.6189  2.2650  0.8174  1.5079  0.9474  13.888  3.0269 11.070  3.6695 2.817885       4.756851  
1 1 1 7  18 40 o 13.889  2.1010 2.2913  0.5672  1.9781  0.7951  2.6157  0.8094  12.774  3.1320 15.004  2.8013 -2.230206      4.201966  
1 1 1 7  18 41 o 10.451  2.4628 1.3665  0.5984  1.1976  0.7894  1.5948  0.9176  9.8366  3.3496 11.064  3.6114 -1.227771      4.925672  
1 1 1 7  18 42 o 8.8347  2.5932 0.8756  0.7983  1.2936  0.9259  -0.3343 1.5754  9.7748  3.5995 7.8945  3.7340 1.880377       5.186406  
1 1 1 7  18 43 o 14.152  2.4534 2.7771  0.6704  2.9505  1.1181  2.6798  0.8376  13.931  3.8745 14.373  3.0106 -0.4418917     4.906704  
1 1 1 7  18 44 o 7.9424  2.3481 0.8035  0.6158  0.9218  0.9647  0.7221  0.8001  8.2137  3.4545 7.6711  3.1812 0.5426040      4.696145  
1 1 1 7  19 0  o 255.273 2.0722 651.997 10.578  651.997 10.578  651.997 10.578  255.273 2.0722 255.273 2.0722 0.000000       0.000000  
1 1 1 7  19 1  o 485.345 2.7140 2361.26 26.344  2365.21 37.339  2357.35 37.174  485.748 3.8434 484.943 3.8329 0.8044739      5.427959  
1 1 1 7  19 2  o 208.278 1.2178 433.990 5.0724  436.026 7.2159  432.002 7.1316  208.761 1.7283 207.796 1.7160 0.9647980      2.435506  
1 1 1 7  19 3  o 154.060 0.9452 237.416 2.9125  237.578 4.1175  237.253 4.1203  154.113 1.3359 154.007 1.3377 0.1055603      1.890493  
1 1 1 7  19 4  o 75.591  0.6392 57.118  0.9660  58.362  1.3871  55.946  1.3462  76.390  0.9079 74.791  0.8999 1.598137       1.278363  
1 1 1 7  19 5  o 217.983 1.2690 475.371 5.5313  471.820 7.7361  479.085 7.9117  217.151 1.7813 218.815 1.8079 -1.663483      2.537963  
1 1 1 7  19 6  o 93.293  0.6850 87.047  1.2780  87.569  1.8158  86.535  1.7991  93.570  0.9703 93.016  0.9671 0.5540543      1.369924  
1 1 1 7  19 7  o 94.729  0.6911 89.722  1.3088  88.620  1.8223  90.896  1.8809  94.129  0.9680 95.330  0.9865 -1.201012      1.382103  
1 1 1 7  19 8  o 107.618 0.7627 115.725 1.5800  115.402 1.9802  116.291 2.6210  107.415 0.9217 107.820 1.2155 -0.4050522     1.525429  
1 1 1 7  19 9  o 205.632 1.3956 423.255 5.7395  423.468 8.1264  423.044 8.1074  205.684 1.9755 205.581 1.9718 0.1027069      2.791164  
1 1 1 7  19 10 o 58.957  0.7205 34.750  0.8493  33.804  1.1851  35.749  1.2178  58.133  1.0193 59.782  1.0185 -1.648727      1.440966  
1 1 1 7  19 11 o 66.130  0.6438 43.861  0.8226  44.203  1.0390  43.286  1.3464  66.479  0.7814 65.781  1.0234 0.6977768      1.287657  
1 1 1 7  19 12 o 53.384  0.6488 28.432  0.6673  28.232  0.8364  28.781  1.1068  53.129  0.7871 53.638  1.0317 -0.5097733     1.297694  
1 1 1 7  19 13 o 55.057  0.6537 30.460  0.6964  30.880  0.8830  29.769  1.1327  55.564  0.7946 54.551  1.0382 1.013283       1.307363  
1 1 1 7  19 14 o 32.262  0.8126 10.567  0.5046  11.021  0.6405  9.8228  0.8195  33.192  0.9648 31.331  1.3077 1.860870       1.625108  
1 1 1 7  19 15 o 51.088  0.6785 25.552  0.6628  24.303  0.8155  27.983  1.1377  49.291  0.8273 52.885  1.0756 -3.594433      1.356953  
1 1 1 7  19 16 o 38.964  0.7554 15.184  0.5707  15.160  0.7230  15.222  0.9295  38.928  0.9287 39.001  1.1916 -0.7389450E-01 1.510773  
1 1 1 7  19 17 o 57.486  0.7064 33.092  0.8033  33.248  1.0619  32.884  1.2283  57.647  0.9210 57.326  1.0713 0.3217964      1.412793  
1 1 1 7  19 18 o 156.305 1.2781 244.217 3.8815  247.214 6.3033  242.386 4.9263  157.040 2.0069 155.570 1.5833 1.469910       2.556254  
1 1 1 7  19 19 o 82.590  1.0388 68.232  1.7149  66.251  2.3755  70.389  2.4782  81.339  1.4602 83.840  1.4780 -2.500214      2.077636  
1 1 1 7  19 20 o 129.853 1.1266 169.903 2.8869  175.652 3.8221  162.267 4.4050  132.445 1.4429 127.261 1.7307 5.183998       2.253266  
1 1 1 7  19 21 o 105.671 1.1315 111.773 2.3913  111.773 2.3913  ?       ?       105.671 1.1315 ?       ?      ?              ?         
1 1 1 7  19 22 o 116.425 1.3662 135.885 3.0518  135.734 3.8105  136.154 5.0962  116.383 1.6371 116.468 2.1878 -0.8446503E-01 2.732485  
1 1 1 7  19 23 o 45.688  0.9615 20.883  0.8631  20.792  1.1193  21.015  1.3555  45.572  1.2280 45.803  1.4797 -0.2319260     1.922930  
1 1 1 7  19 24 o 117.122 0.8574 137.420 1.9502  137.593 2.4785  137.139 3.1598  117.239 1.0570 117.006 1.3503 0.2322845      1.714827  
1 1 1 7  19 25 o 94.234  0.7876 89.315  1.4475  90.804  1.8602  87.029  2.3046  95.247  0.9765 93.220  1.2361 2.026611       1.575282  
1 1 1 7  19 26 o 111.837 0.8457 125.612 1.8433  126.778 2.3615  123.794 2.9491  112.524 1.0493 111.149 1.3266 1.374443       1.691451  
1 1 1 7  19 27 o 46.829  0.8376 21.835  0.7636  21.398  0.9695  22.549  1.2394  46.226  1.0487 47.433  1.3065 -1.207695      1.675295  
1 1 1 7  19 28 o 53.456  0.9020 28.638  0.9641  29.026  1.3837  28.272  1.3440  53.806  1.2859 53.105  1.2654 0.7007904      1.804087  
1 1 1 7  19 29 o 19.198  1.6867 3.7086  0.6385  3.6327  0.8321  3.8173  0.9958  18.976  2.1925 19.421  2.5637 -0.4449730     3.373313  
1 1 1 7  19 30 o 27.875  1.1633 7.7657  0.6369  7.5681  0.8217  8.0632  1.0081  27.447  1.4969 28.303  1.7810 -0.8565693     2.326504  
1 1 1 7  19 31 o 38.040  0.9097 14.451  0.6897  16.249  1.0158  12.914  0.9393  40.226  1.2626 35.854  1.3099 4.371307       1.819367  
1 1 1 7  19 32 o 36.584  0.9354 13.472  0.6832  12.498  0.9614  14.467  0.9711  35.239  1.3642 37.928  1.2801 -2.688862      1.870744  
1 1 1 7  19 33 o 22.875  1.2702 5.3046  0.5810  5.3012  0.8294  5.3079  0.8141  22.864  1.8137 22.885  1.7788 -0.2048492E-01 2.540353  
1 1 1 7  19 34 f 18.418  1.5170 3.4762  0.5586  3.4265  0.7970  3.5241  0.7832  18.281  2.1798 18.554  2.1105 -0.2729874     3.034072  
1 1 1 7  19 35 o 27.791  1.0952 7.8601  0.6083  8.2713  0.8711  7.4687  0.8499  28.506  1.5279 27.075  1.5695 1.431505       2.190410  
1 1 1 7  19 36 f 15.106  1.8503 2.4558  0.5443  2.1949  0.7679  2.7193  0.7716  14.123  2.8185 16.089  2.3981 -1.965878      3.700672  
1 1 1 7  19 37 o 15.103  2.1607 2.5202  0.6423  3.6476  0.9532  1.5827  0.8692  18.486  2.5781 11.721  3.4681 6.765268       4.321369  
1 1 1 7  19 38 o 6.0499  1.9598 -0.3528 0.5374  -0.2926 0.7697  -0.4101 0.7507  6.1911  2.8182 5.9086  2.7242 0.2824636      3.919618  
1 1 1 7  19 39 o 29.242  1.0944 8.8770  0.6396  9.3393  0.9104  8.4267  0.8986  30.015  1.5166 28.469  1.5783 1.545879       2.188861  
1 1 1 7  19 40 o 9.9745  2.3339 1.2117  0.5619  0.8148  0.8027  1.5929  0.7868  8.6697  3.3137 11.279  3.2874 -2.609558      4.667716  
1 1 1 7  19 41 o 18.336  2.6668 4.2273  0.8425  3.8623  0.9686  5.3613  1.7074  18.131  2.6711 18.541  4.6166 -0.4098568     5.333684  
1 1 1 7  19 42 o 6.8580  2.1433 0.1132  0.6006  0.5152  0.8045  -0.3926 0.9025  7.5461  3.1634 6.1699  2.8926 1.376199       4.286510  
1 1 1 7  19 43 o 14.622  2.4272 3.0220  0.6713  3.0792  1.1635  2.9935  0.8219  13.869  3.9835 15.375  2.7742 -1.506188      4.854356  
1 1 1 7  20 0  o 319.735 2.9502 1023.51 18.862  1023.51 18.862  1023.51 18.862  319.735 2.9502 319.735 2.9502 -0.000000      0.000000  
1 1 1 7  20 1  o 167.033 1.0122 279.039 3.3805  275.951 4.7118  282.316 4.8528  166.082 1.4185 167.985 1.4444 -1.903152      2.024478  
1 1 1 7  20 2  o 365.949 2.0622 1341.58 15.092  1334.88 21.194  1348.47 21.496  365.026 2.9030 366.872 2.9297 -1.846588      4.124368  
1 1 1 7  20 3  o 224.772 1.3069 505.474 5.8736  500.138 8.1930  511.115 8.4249  223.554 1.8324 225.991 1.8640 -2.436981      2.613876  
1 1 1 7  20 4  o 173.416 1.0440 300.728 3.6188  296.454 5.0211  305.347 5.2204  172.136 1.4585 174.696 1.4941 -2.560410      2.087947  
1 1 1 7  20 5  o 23.153  1.0021 5.3785  0.4606  6.2136  0.6578  4.5752  0.6451  24.922  1.3196 21.384  1.5085 3.537859       2.004225  
1 1 1 7  20 6  o 18.803  1.1564 3.5389  0.4347  3.5772  0.6092  3.4990  0.6206  18.907  1.6110 18.699  1.6595 0.2082996      2.312824  
1 1 1 7  20 7  o 79.309  0.6542 62.687  1.0353  66.211  1.5285  59.701  1.4073  81.360  0.9393 77.257  0.9108 4.102570       1.308379  
1 1 1 7  20 8  o 157.805 1.1231 249.056 3.5423  253.380 5.1186  245.083 4.9071  159.117 1.6084 156.493 1.5678 2.623718       2.246149  
1 1 1 7  20 9  o 45.371  0.7695 20.557  0.6975  19.838  0.9594  21.362  1.0159  44.532  1.0772 46.210  1.0992 -1.678097      1.538993  
1 1 1 7  20 10 o 40.059  0.7076 16.069  0.5444  16.109  0.6813  15.997  0.9057  40.131  0.8488 39.987  1.1324 0.1441078      1.415226  
1 1 1 7  20 11 o 40.002  0.8949 14.557  0.5910  13.563  0.6587  18.660  1.3388  36.823  0.8944 43.180  1.5503 -6.356068      1.789801  
1 1 1 7  20 12 o 72.082  0.6661 51.670  0.9214  50.908  1.1469  53.055  1.5473  71.341  0.8038 72.823  1.0623 -1.482002      1.332173  
1 1 1 7  20 13 o 52.279  0.6688 27.684  0.6783  28.864  0.8705  25.860  1.0822  53.717  0.8103 50.841  1.0643 2.876789       1.337617  
1 1 1 7  20 14 o 61.872  0.6611 38.235  0.7890  38.058  0.9912  38.540  1.3033  61.681  0.8035 62.063  1.0500 -0.3817177     1.322183  
1 1 1 7  20 15 o 89.415  0.7187 79.699  1.2413  78.865  1.5602  81.137  2.0488  88.787  0.8786 90.043  1.1377 -1.256325      1.437468  
1 1 1 7  20 16 o 9.6324  2.1195 0.9245  0.4432  0.9456  0.5590  0.8887  0.7273  9.5978  2.7626 9.6669  3.2151 -0.6909275E-01 4.238975  
1 1 1 7  20 17 o 104.214 0.7737 109.412 1.5787  112.440 2.0498  104.997 2.4750  106.007 0.9668 102.421 1.2082 3.585541       1.547462  
1 1 1 7  20 18 o 86.942  0.8980 76.006  1.4636  76.655  1.7866  74.682  2.5523  87.524  1.0206 86.359  1.4777 1.165184       1.795902  
1 1 1 7  20 19 o 65.879  0.8838 42.610  1.0678  41.407  1.2683  45.537  1.9786  64.327  0.9858 67.431  1.4671 -3.104462      1.767545  
1 1 1 7  20 20 o 126.970 1.0995 160.670 2.7071  158.113 3.4183  164.971 4.4335  125.651 1.3602 128.290 1.7279 -2.638641      2.199086  
1 1 1 7  20 21 o 67.431  1.0968 46.061  1.4125  47.339  1.7673  43.801  2.3503  68.759  1.2851 66.102  1.7778 2.657509       2.193644  
1 1 1 7  20 22 o 29.058  1.2560 8.4350  0.7199  8.2880  0.9393  8.6444  1.1208  28.758  1.6331 29.358  1.9087 -0.6004429     2.512045  
1 1 1 7  20 23 o 93.096  0.8666 86.767  1.6131  87.857  2.3108  85.731  2.2530  93.666  1.2335 92.527  1.2175 1.138611       1.733155  
1 1 1 7  20 24 o 102.801 0.9085 105.855 1.8678  105.683 2.6470  106.025 2.6361  102.717 1.2885 102.884 1.2811 -0.1672668     1.816966  
1 1 1 7  20 25 o 62.692  0.8532 39.367  1.0698  39.619  1.5219  39.120  1.5041  62.890  1.2100 62.494  1.2034 0.3960800      1.706494  
1 1 1 7  20 26 o 30.320  1.1924 9.2140  0.7223  8.6460  1.0030  9.8257  1.0409  29.349  1.7088 31.290  1.6634 -1.941349      2.384714  
1 1 1 7  20 27 o 18.113  1.7629 3.2965  0.6369  2.9971  0.8694  3.6434  0.9357  17.227  2.5233 18.998  2.4626 -1.771273      3.525821  
1 1 1 7  20 28 f 51.891  0.9086 27.006  0.9430  27.160  1.3389  26.855  1.3283  52.037  1.2864 51.744  1.2836 0.2925797      1.817278  
1 1 1 7  20 29 o 33.180  1.0338 10.794  0.6697  9.9328  0.8457  12.243  1.0966  31.458  1.3441 34.901  1.5710 -3.443090      2.067587  
1 1 1 7  20 30 o 33.100  1.0404 11.096  0.6717  11.397  0.8661  10.642  1.0640  33.688  1.2854 32.511  1.6364 1.176941       2.080860  
1 1 1 7  20 31 o 24.181  1.2822 5.8781  0.6082  5.7461  0.7831  6.0787  0.9657  23.864  1.6407 24.497  1.9710 -0.6328392     2.564492  
1 1 1 7  20 32 o 43.394  0.8417 18.878  0.7293  20.226  1.0673  17.698  0.9988  44.843  1.1900 41.946  1.1906 2.896732       1.683346  
1 1 1 7  20 33 o 11.610  2.2593 1.4644  0.5416  1.3764  0.7849  1.5444  0.7483  11.296  3.2809 11.924  3.1069 -0.6287107     4.518503  
1 1 1 7  20 34 o 24.159  1.1864 5.9550  0.5732  5.9863  0.8102  5.9237  0.8112  24.224  1.6723 24.094  1.6834 0.1300621      2.372859  
1 1 1 7  20 35 o 8.9205  2.2276 0.7246  0.5250  1.1958  0.7410  0.2497  0.7440  10.420  3.2268 7.4210  3.0720 2.999050       4.455293  
1 1 1 7  20 36 o 7.0930  2.1519 -0.1283 0.5605  0.5619  0.8765  -0.6057 0.7290  8.5934  3.4158 5.5927  2.6180 3.000701       4.303714  
1 1 1 7  20 37 o 8.3346  2.3969 0.5094  0.6266  0.4715  0.9117  0.5433  0.8625  8.3119  3.4159 8.3572  3.3633 -0.4529285E-01 4.793814  
1 1 1 7  20 38 o 14.037  2.0501 2.2848  0.5566  2.5155  0.8002  2.0684  0.7749  14.802  2.8048 13.271  2.9908 1.530149       4.100226  
1 1 1 7  20 39 o 6.4406  2.0125 -0.1983 0.5447  0.4537  0.7659  -0.8660 0.7750  7.6163  3.1306 5.2650  2.5300 2.351284       4.025057  
1 1 1 7  20 40 o 9.5840  2.8087 0.9637  0.7948  0.7914  0.9228  1.4589  1.5644  8.6570  3.4809 10.511  4.4089 -1.854033      5.617443  
1 1 1 7  20 41 o 7.0919  2.2299 0.1405  0.6386  0.3233  0.8925  -0.0513 0.9140  7.4005  3.2222 6.7833  3.0833 0.6172152      4.459702  
1 1 1 7  20 42 o 9.6762  2.3903 1.2500  0.5966  1.9503  0.8976  0.6957  0.7986  11.522  3.5480 7.8300  3.2039 3.692382       4.780534  
1 1 1 7  21 0  o 247.235 2.0162 611.733 9.9678  611.733 9.9678  611.733 9.9678  247.235 2.0162 247.235 2.0162 0.000000       0.000000  
1 1 1 7  21 1  o 101.978 0.7297 104.023 1.4882  103.612 2.0933  104.444 2.1162  101.774 1.0284 102.182 1.0355 -0.4076614     1.459431  
1 1 1 7  21 2  o 238.545 1.3813 569.638 6.5897  566.651 9.2489  572.716 9.3912  237.911 1.9438 239.179 1.9632 -1.267181      2.762692  
1 1 1 7  21 3  f 130.223 0.8453 169.644 2.2015  170.468 3.1345  168.842 3.0926  130.535 1.2006 129.911 1.1903 0.6236115      1.690645  
1 1 1 7  21 4  o 103.667 0.7348 107.422 1.5224  105.325 2.1090  109.704 2.2000  102.611 1.0276 104.722 1.0504 -2.110619      1.469501  
1 1 1 7  21 5  o 116.203 0.7824 135.072 1.8181  134.275 2.5492  135.898 2.5937  115.854 1.1002 116.552 1.1127 -0.6973877     1.564728  
1 1 1 7  21 6  o 75.847  0.6942 57.676  1.0507  61.285  1.4717  53.925  1.5004  78.273  0.9401 73.421  1.0218 4.852417       1.388470  
1 1 1 7  21 7  o 92.726  0.8088 85.916  1.4985  83.762  2.0659  88.308  2.1768  91.502  1.1289 93.951  1.1585 -2.449570      1.617540  
1 1 1 7  21 8  o 39.264  0.8182 15.407  0.6421  15.935  0.9270  14.921  0.8904  39.909  1.1613 38.618  1.1528 1.290882       1.636372  
1 1 1 7  21 9  o 150.958 0.9451 227.922 2.8521  224.827 3.9593  231.260 4.1119  149.894 1.3207 152.021 1.3524 -2.126984      1.890299  
1 1 1 7  21 10 o 80.079  0.6853 64.074  1.0567  63.871  1.3250  64.430  1.7515  79.908  0.8291 80.249  1.0913 -0.3410339     1.370517  
1 1 1 7  21 11 o 69.709  0.8519 48.249  1.0773  47.741  1.2747  49.518  2.0151  69.082  0.9226 70.337  1.4325 -1.254837      1.703884  
1 1 1 7  21 12 o 78.061  0.7230 60.871  1.1185  60.268  1.4812  61.672  1.7060  77.614  0.9542 78.507  1.0865 -0.8930588     1.446067  
1 1 1 7  21 13 o 98.813  0.7486 97.659  1.4283  97.541  1.7984  97.861  2.3505  98.740  0.9107 98.886  1.1885 -0.1456604     1.497291  
1 1 1 7  21 14 o 19.227  1.2620 3.8741  0.4571  4.3287  0.5797  3.1271  0.7432  20.794  1.3940 17.661  2.1041 3.132936       2.523972  
1 1 1 7  21 15 o 79.808  0.7030 63.665  1.0815  63.482  1.3582  63.981  1.7878  79.658  0.8526 79.957  1.1180 -0.2999649     1.405967  
1 1 1 7  21 16 o 107.477 0.7903 115.430 1.6413  114.930 2.0672  116.282 2.6995  107.174 0.9644 107.780 1.2523 -0.6067276     1.580631  
1 1 1 7  21 17 o 58.522  0.8744 34.650  0.9579  35.355  1.1713  33.225  1.6646  59.442  0.9852 57.603  1.4449 1.839188       1.748820  
1 1 1 7  21 18 o 21.539  1.6031 4.4710  0.6707  3.9320  0.8361  5.4439  1.1234  19.796  2.1119 23.282  2.4125 -3.485153      3.206285  
1 1 1 7  21 19 o 67.095  1.1210 42.087  1.3807  38.038  1.6210  52.784  2.6349  61.632  1.3151 72.558  1.8157 -10.92513      2.241962  
1 1 1 7  21 20 f 102.108 1.1891 103.464 2.1192  102.413 2.4509  106.576 4.2185  101.143 1.2116 103.072 2.0464 -1.928902      2.378191  
1 1 1 7  21 21 o 32.503  1.0782 10.513  0.6533  10.387  0.7894  10.786  1.1639  32.208  1.2254 32.798  1.7744 -0.5895157     2.156456  
1 1 1 7  21 22 o 63.901  0.7392 40.934  0.9174  41.129  1.1672  40.619  1.4839  64.108  0.9103 63.693  1.1648 0.4141731      1.478348  
1 1 1 7  21 23 o 84.192  0.7626 71.147  1.2505  71.756  1.6000  70.190  2.0047  84.669  0.9449 83.716  1.1973 0.9528427      1.525240  
1 1 1 7  21 24 o 80.604  0.7615 65.369  1.1990  66.568  1.5460  63.559  1.8992  81.548  0.9479 79.660  1.1921 1.888000       1.523001  
1 1 1 7  21 25 o 19.326  1.5486 3.6940  0.5866  3.4537  0.7481  4.0776  0.9453  18.534  2.0183 20.119  2.3493 -1.585295      3.097199  
1 1 1 7  21 26 o 9.9817  2.3643 0.9652  0.5650  1.1956  0.7189  0.5929  0.9137  10.753  3.1451 9.2105  3.5310 1.542350       4.728610  
1 1 1 7  21 27 o 19.064  1.7249 3.6773  0.6562  3.9778  0.9320  3.3818  0.9241  19.845  2.3482 18.284  2.5272 1.561367       3.449727  
1 1 1 7  21 28 o 25.474  1.3210 6.4722  0.6697  5.8542  0.8960  7.2545  1.0080  24.110  1.8582 26.837  1.8780 -2.727133      2.641945  
1 1 1 7  21 29 o 27.158  1.3085 7.4401  0.7105  7.2341  1.0058  7.6453  1.0039  26.779  1.8779 27.536  1.8228 -0.7576408     2.617095  
1 1 1 7  21 30 o 18.895  1.7908 3.6383  0.6711  4.3052  0.9754  3.0387  0.9248  20.561  2.3720 17.230  2.6836 3.330418       3.581649  
1 1 1 7  21 31 o 42.275  1.0015 17.929  0.8443  19.962  1.2397  16.171  1.1529  44.505  1.3928 40.046  1.4395 4.458618       2.003006  
1 1 1 7  21 32 o 51.354  0.9492 26.689  0.9273  26.306  1.5702  26.894  1.1491  51.001  1.5394 51.707  1.1111 -0.7064819     1.898489  
1 1 1 7  21 33 o 27.348  1.2110 7.5569  0.6540  8.0714  1.0219  7.2001  0.8510  28.095  1.8187 26.602  1.5996 1.493118       2.422059  
1 1 1 7  21 34 f 8.7316  2.3423 0.6604  0.5669  0.4657  0.8725  0.8025  0.7457  8.4087  3.3833 9.0546  3.2403 -0.6458654     4.684679  
1 1 1 7  21 35 o 21.597  1.3377 4.8451  0.5745  4.3343  0.8217  5.3334  0.8034  20.432  2.0108 22.762  1.7648 -2.329290      2.675432  
1 1 1 7  21 36 o 9.5339  2.4758 0.9058  0.6254  1.2339  0.9214  0.6255  0.8516  10.472  3.6160 8.5962  3.3828 1.875306       4.951612  
1 1 1 7  21 37 o 7.8501  2.3490 0.3403  0.6369  0.3052  0.9249  0.3719  0.8783  7.8418  3.3437 7.8583  3.3002 -0.1649380E-01 4.698056  
1 1 1 7  21 38 o 15.890  1.8438 2.8596  0.5714  2.6101  0.8000  3.1194  0.8164  14.993  2.7723 16.787  2.4316 -1.794016      3.687557  
1 1 1 7  21 39 o 7.0791  2.1768 -0.0195 0.6445  0.6637  0.7772  -1.5240 1.1534  8.1721  3.2266 5.9861  2.9228 2.186083       4.353594  
1 1 1 7  21 40 o 7.7911  2.5104 0.2090  0.7742  0.2140  0.8922  0.1938  1.5574  7.1728  3.1684 8.4094  3.8949 -1.236613      5.020841  
1 1 1 7  21 41 o 6.0597  1.9730 -0.1909 0.5563  -0.4147 0.7691  0.0548  0.8058  5.6207  2.6424 6.4986  2.9307 -0.8779311     3.946061  
1 1 1 7  21 42 o 6.2339  2.0847 -0.3141 0.6406  0.0854  1.0966  -0.5210 0.7893  7.0261  3.2596 5.4416  2.5999 1.584442       4.169451  
1 1 1 7  22 0  o 265.962 2.1613 708.068 11.495  708.068 11.495  708.068 11.495  265.962 2.1613 265.962 2.1613 -0.000000      0.000000  
1 1 1 7  22 1  o 139.809 0.8910 195.523 2.4908  197.683 3.5691  193.473 3.4777  140.561 1.2696 139.057 1.2505 1.503784       1.781983  
1 1 1 7  22 2  o 101.687 0.7346 103.428 1.4939  104.332 2.1315  102.555 2.0943  102.124 1.0436 101.251 1.0342 0.8729172      1.469265  
1 1 1 7  22 3  o 194.130 1.1556 377.125 4.4857  381.253 6.4293  373.210 6.2614  195.164 1.6471 193.097 1.6213 2.066803       2.311228  
1 1 1 7  22 4  o 151.688 0.9481 229.892 2.8724  236.673 4.1940  223.901 3.9420  153.790 1.3635 149.587 1.3176 4.203796       1.896167  
1 1 1 7  22 5  o 76.301  0.7135 58.105  1.0737  57.444  1.4022  59.041  1.6692  75.780  0.9252 76.822  1.0864 -1.041695      1.426998  
1 1 1 7  22 6  o 117.679 0.9250 138.485 2.1758  135.954 3.0174  141.226 3.1404  116.561 1.2943 118.798 1.3217 -2.237053      1.849939  
1 1 1 7  22 7  o 108.567 0.8848 117.936 1.9211  117.053 2.6993  118.842 2.7348  108.156 1.2479 108.979 1.2548 -0.8228455     1.769633  
1 1 1 7  22 8  o 80.548  0.6745 64.907  1.0865  64.835  1.5330  64.979  1.5402  80.503  0.9521 80.592  0.9555 -0.8895111E-01 1.348919  
1 1 1 7  22 9  f 80.289  0.6764 64.479  1.0860  63.695  1.5208  65.296  1.5514  79.791  0.9530 80.787  0.9602 -0.9959869     1.352798  
1 1 1 7  22 10 o 38.499  0.7925 14.861  0.6058  15.079  0.8122  14.587  0.9093  38.821  1.0461 38.178  1.1908 0.6426773      1.585093  
1 1 1 7  22 11 f 170.037 1.0717 289.870 3.5321  291.002 4.4791  288.007 5.7439  170.504 1.3135 169.570 1.6937 0.9346619      2.143311  
1 1 1 7  22 12 o 87.462  0.7172 76.540  1.2117  76.532  1.5270  76.553  1.9909  87.463  0.8729 87.461  1.1382 0.2182007E-02  1.434394  
1 1 1 7  22 13 o 53.782  0.6822 29.171  0.7133  29.969  0.9145  27.932  1.1397  54.732  0.8354 52.832  1.0787 1.900646       1.364355  
1 1 1 7  22 14 o 39.572  0.7573 15.517  0.5780  15.107  0.7223  16.246  0.9636  38.857  0.9295 40.288  1.1959 -1.431480      1.514604  
1 1 1 7  22 15 o 40.271  0.7784 16.401  0.6093  17.003  0.7831  15.475  0.9701  41.223  0.9498 39.320  1.2336 1.903606       1.556888  
1 1 1 7  22 16 o 29.211  1.2339 8.9238  0.6598  9.5763  0.8045  7.5832  1.1532  30.927  1.3007 27.494  2.0972 3.432398       2.467832  
1 1 1 7  22 17 o 83.107  1.1614 69.142  1.9305  69.142  1.9305  ?       ?       83.107  1.1614 ?       ?      ?              ?         
1 1 1 7  22 18 o 56.249  1.0298 32.075  1.0415  32.583  1.2334  30.812  1.9441  57.056  1.0809 55.443  1.7532 1.613483       2.059630  
1 1 1 7  22 19 o 59.386  1.0191 37.110  1.0572  39.255  1.2460  31.598  1.9975  62.630  0.9947 56.142  1.7790 6.487206       2.038205  
1 1 1 7  22 20 o 41.491  0.8335 17.188  0.6700  17.043  0.8464  17.433  1.0965  41.263  1.0256 41.719  1.3141 -0.4560699     1.666925  
1 1 1 7  22 21 o 83.099  0.7568 68.915  1.2161  68.309  1.5319  69.950  1.9999  82.617  0.9271 83.581  1.1964 -0.9645996     1.513544  
1 1 1 7  22 22 o 101.236 0.8088 102.584 1.5869  102.410 2.0093  102.872 2.5872  101.140 0.9933 101.331 1.2766 -0.1908646     1.617538  
1 1 1 7  22 23 o 19.535  1.5162 3.7864  0.5787  3.6174  0.7357  4.0606  0.9370  18.980  1.9381 20.090  2.3321 -1.110331      3.032305  
1 1 1 7  22 24 o 68.706  0.9066 46.234  1.0931  45.110  1.2637  49.574  2.1785  67.122  0.9414 70.289  1.5497 -3.167114      1.813216  
1 1 1 7  22 25 o 38.606  0.9218 14.897  0.6933  14.738  0.8831  15.153  1.1192  38.350  1.1514 38.863  1.4399 -0.5133133     1.843666  
1 1 1 7  22 26 o 23.625  1.4665 5.6344  0.6919  5.4196  0.9937  5.8366  0.9639  23.181  2.1433 24.069  2.0022 -0.8881588     2.933040  
1 1 1 7  22 27 o 18.934  1.7943 3.6339  0.6791  3.5181  0.9636  3.7482  0.9572  18.629  2.5862 19.238  2.4877 -0.6094284     3.588501  
1 1 1 7  22 28 o 20.821  1.4377 4.2255  0.5871  3.6062  0.7463  5.2306  0.9508  18.897  1.9747 22.746  2.0900 -3.848351      2.875327  
1 1 1 7  22 29 o 18.859  1.8601 4.1865  0.5958  5.5508  0.7728  2.1875  0.9354  23.456  1.6473 14.261  3.3357 9.195451       3.720300  
1 1 1 7  22 30 o 7.4749  2.1949 0.1204  0.5613  0.4813  0.7337  -0.3890 0.8717  8.1848  3.1576 6.7650  3.0497 1.419722       4.389870  
1 1 1 7  22 31 o 22.905  1.3401 5.2285  0.6044  4.7669  0.7767  5.9368  0.9622  21.670  1.7922 24.141  1.9929 -2.470858      2.680249  
1 1 1 7  22 32 o 38.681  0.9476 15.222  0.7174  15.566  0.9302  14.718  1.1271  39.272  1.1843 38.090  1.4796 1.182613       1.895158  
1 1 1 7  22 33 o 28.244  1.0811 8.1440  0.6094  7.6701  0.8711  8.5981  0.8527  27.416  1.5887 29.071  1.4666 -1.654371      2.162145  
1 1 1 7  22 34 o 6.7891  2.1013 -0.0817 0.5424  0.1355  0.8161  -0.2536 0.7260  7.3830  3.1443 6.1952  2.7885 1.187807       4.202668  
1 1 1 7  22 35 o 17.387  1.8566 3.4696  0.5879  2.3013  0.8783  4.4182  0.7914  14.169  3.1780 20.604  1.9206 -6.435110      3.713244  
1 1 1 7  22 36 o 12.028  2.9249 1.7507  0.7673  2.0887  1.5916  1.6483  0.8758  12.459  4.6936 11.598  3.4915 0.8616343      5.849806  
1 1 1 7  22 37 o 12.863  2.3733 2.1266  0.6239  1.6053  1.0317  2.4271  0.7834  11.242  3.8293 14.484  2.8046 -3.242119      4.746552  
1 1 1 7  22 38 o 15.275  2.4004 2.8582  0.7177  3.8087  1.0925  2.1366  0.9520  17.702  3.2036 12.849  3.5756 4.852714       4.800802  
1 1 1 7  22 39 o 16.771  3.2847 4.5325  1.1392  4.4990  1.5802  4.5687  1.6439  16.831  4.5751 16.710  4.7144 0.1211452      6.569447  
1 1 1 7  22 40 o 11.017  2.4484 1.5957  0.6799  2.7699  1.0059  0.6083  0.9224  14.102  3.5632 7.9323  3.3591 6.170025       4.896889  
1 1 1 7  22 41 o 8.1639  2.3472 0.8362  0.5973  0.9224  0.9101  0.7709  0.7917  8.3878  3.4242 7.9401  3.2112 0.4477425      4.694345  
1 1 1 7  23 0  o 115.295 1.1217 133.005 2.5860  133.005 2.5860  133.005 2.5860  115.295 1.1217 115.295 1.1217 0.000000       0.000000  
1 1 1 7  23 1  o 175.169 1.0636 307.098 3.7253  304.446 5.2066  309.880 5.3323  174.395 1.4928 175.942 1.5154 -1.546631      2.127128  
1 1 1 7  23 2  o 144.704 0.9175 209.556 2.6554  209.756 3.7569  209.357 3.7536  144.773 1.2975 144.635 1.2976 0.1379089      1.835022  
1 1 1 7  23 3  o 156.885 0.9763 246.337 3.0631  245.303 4.3005  247.402 4.3640  156.551 1.3735 157.218 1.3879 -0.6669006     1.952644  
1 1 1 7  23 4  o 115.034 0.9196 132.425 2.1155  131.469 2.9691  133.411 3.0151  114.612 1.2953 115.455 1.3057 -0.8425522     1.839204  
1 1 1 7  23 5  o 89.798  0.8161 80.691  1.4657  80.847  2.0812  80.537  2.0646  89.884  1.1577 89.712  1.1507 0.1718826      1.632273  
1 1 1 7  23 6  o 113.620 0.8544 128.987 1.9161  130.481 2.9668  127.918 2.5098  114.176 1.2992 113.063 1.1099 1.113106       1.708756  
1 1 1 7  23 7  o 37.478  0.7531 14.054  0.5644  14.011  0.7909  14.099  0.8056  37.419  1.0568 37.537  1.0731 -0.1171989     1.506155  
1 1 1 7  23 8  o 121.526 0.8213 147.798 1.9961  148.152 2.8267  147.446 2.8191  121.671 1.1616 121.381 1.1613 0.2904205      1.642538  
1 1 1 7  23 9  o 107.739 0.7670 116.156 1.6528  116.177 2.3348  116.136 2.3400  107.748 1.0834 107.729 1.0861 0.1914215E-01  1.534068  
1 1 1 7  23 10 o 68.337  0.6733 46.670  0.9197  48.426  1.3285  45.054  1.2745  69.570  0.9548 67.104  0.9496 2.465546       1.346642  
1 1 1 7  23 11 o 95.880  0.8310 91.956  1.5924  90.689  2.2029  93.343  2.3044  95.190  1.1571 96.570  1.1931 -1.380203      1.662050  
1 1 1 7  23 12 o 108.612 0.7958 117.888 1.6665  117.417 2.0930  118.706 2.7546  108.327 0.9661 108.897 1.2648 -0.5700150     1.591519  
1 1 1 7  23 13 o 57.656  0.6878 33.676  0.7729  35.287  1.0010  31.298  1.2161  59.390  0.8428 55.923  1.0873 3.466618       1.375692  
1 1 1 7  23 14 o 69.256  0.9171 47.305  1.2033  45.860  1.4705  50.234  2.0934  67.691  1.0862 70.820  1.4779 -3.128693      1.834168  
1 1 1 7  23 15 o 95.298  1.1887 90.919  2.2656  90.919  2.2656  ?       ?       95.298  1.1887 ?       ?      ?              ?         
1 1 1 7  23 16 o 21.849  2.3025 4.7936  1.0062  4.7936  1.0062  ?       ?       21.849  2.3025 ?       ?      ?              ?         
1 1 1 7  23 17 o 69.856  0.9913 49.977  1.1979  51.132  1.3909  46.659  2.3572  71.481  0.9729 68.230  1.7274 3.251350       1.982527  
1 1 1 7  23 18 o 24.053  1.3191 5.5358  0.6101  4.9061  0.7492  6.7758  1.0514  22.122  1.6934 25.984  2.0231 -3.862007      2.638268  
1 1 1 7  23 19 f 96.425  0.7794 93.113  1.4544  93.205  1.8382  92.960  2.3781  96.502  0.9524 96.348  1.2341 0.1544724      1.558891  
1 1 1 7  23 20 f 68.134  0.7396 46.525  0.9778  46.687  1.2417  46.261  1.5863  68.300  0.9090 67.969  1.1669 0.3302307      1.479212  
1 1 1 7  23 21 o 59.512  0.7592 35.276  0.8712  34.767  1.0915  36.169  1.4461  58.934  0.9260 60.089  1.2033 -1.155518      1.518345  
1 1 1 7  23 22 o 66.846  0.7574 44.419  0.9783  43.515  1.2276  45.992  1.6195  65.932  0.9309 67.761  1.1950 -1.828384      1.514826  
1 1 1 7  23 23 o 26.635  1.1736 7.0125  0.6104  6.6403  0.7742  7.6242  0.9923  25.725  1.5047 27.545  1.8013 -1.819836      2.347107  
1 1 1 7  23 24 o 43.976  0.8655 19.562  0.7407  20.199  0.9529  18.590  1.1776  44.902  1.0611 43.050  1.3677 1.852367       1.731001  
1 1 1 7  23 25 o 81.423  0.7831 66.180  1.2375  65.335  1.5659  67.584  2.0194  80.757  0.9695 82.090  1.2300 -1.333138      1.566170  
1 1 1 7  23 26 o 31.895  1.1788 10.232  0.7518  10.149  1.0692  10.314  1.0574  31.764  1.6830 32.025  1.6510 -0.2606602     2.357552  
1 1 1 7  23 27 o 40.219  0.9160 16.321  0.7198  16.607  0.9284  15.890  1.1396  40.682  1.1410 39.756  1.4333 0.9261093      1.832001  
1 1 1 7  23 28 o 34.406  1.0115 12.065  0.6771  12.616  0.8742  11.239  1.0704  35.429  1.2337 33.382  1.6032 2.046627       2.022930  
1 1 1 7  23 29 o 24.387  1.2897 6.1124  0.6100  6.4163  0.7850  5.6492  0.9692  25.207  1.5571 23.567  2.0563 1.639963       2.579362  
1 1 1 7  23 30 o 19.634  1.7166 4.3278  0.5983  5.5134  0.7892  2.7254  0.9175  23.324  1.6918 15.945  2.9874 7.378561       3.433134  
1 1 1 7  23 31 o 28.649  1.1347 8.5777  0.6291  9.5879  0.8263  7.1844  0.9704  30.784  1.3421 26.515  1.8299 4.268667       2.269375  
1 1 1 7  23 32 o 11.973  2.2714 1.5495  0.5532  1.2309  0.7185  2.0136  0.8672  10.567  3.1585 13.378  3.2651 -2.811543      4.542800  
1 1 1 7  23 33 o 20.586  1.4144 4.3458  0.5714  4.1530  0.7333  4.6436  0.9115  20.073  1.8266 21.100  2.1600 -1.027527      2.828799  
1 1 1 7  23 34 o 14.951  1.8893 2.4593  0.5465  2.0364  0.7771  2.8730  0.7686  13.425  2.9731 16.477  2.3322 -3.051512      3.778696  
1 1 1 7  23 35 o 6.9100  2.1574 -0.0845 0.5786  0.2920  0.9123  -0.3379 0.7484  7.8126  3.3257 6.0074  2.7491 1.805147       4.314847  
1 1 1 7  23 36 o 15.134  2.2105 2.6666  0.6599  3.5529  0.9770  1.9230  0.8949  17.799  2.7446 12.469  3.4658 5.330398       4.420943  
1 1 1 7  23 37 o 9.0483  2.2170 0.4948  0.5939  -0.5566 0.7747  1.9936  0.9250  5.6690  2.6618 12.428  3.5461 -6.758600      4.433924  
1 1 1 7  23 38 o 15.960  2.7145 3.8428  0.8415  4.1957  0.9811  2.8603  1.6369  19.036  2.5769 12.885  4.7785 6.150697       5.429039  
1 1 1 7  23 39 o 18.719  1.9314 4.3364  0.6620  3.1024  0.9835  5.3585  0.8951  15.438  3.2837 22.000  2.0343 -6.561640      3.862736  
1 1 1 7  23 40 o 10.349  2.3900 1.5324  0.5754  1.2841  0.8016  1.7964  0.8265  9.5046  3.3638 11.193  3.3961 -1.688513      4.780038  
1 1 1 7  24 0  o 6.5895  3.5578 0.6250  0.6442  0.6250  0.6442  0.6250  0.6442  6.5895  3.5578 6.5895  3.5578 0.000000       0.000000  
1 1 1 7  24 1  o 24.457  1.1295 5.8420  0.5452  5.0759  0.7052  6.9801  0.8595  22.514  1.5662 26.400  1.6279 -3.886002      2.258978  
1 1 1 7  24 2  o 201.751 1.3938 407.926 5.6237  409.382 7.9969  406.502 7.9102  202.105 1.9784 201.396 1.9638 0.7086334      2.787590  
1 1 1 7  24 3  f 74.535  0.7937 55.596  1.1831  55.291  1.6769  55.899  1.6696  74.331  1.1280 74.739  1.1170 -0.4082794     1.587418  
1 1 1 7  24 4  o 151.889 1.1118 230.968 3.3764  233.597 4.8468  228.489 4.7061  152.727 1.5868 151.051 1.5578 1.675278       2.223618  
1 1 1 7  24 5  o 20.347  1.1910 4.1502  0.4821  3.6064  0.6724  4.7253  0.6915  18.973  1.7721 21.721  1.5917 -2.748596      2.381984  
1 1 1 7  24 6  f 64.395  0.6706 41.486  0.8636  41.872  1.2286  41.109  1.2141  64.691  0.9496 64.099  0.9470 0.5922012      1.341117  
1 1 1 7  24 7  o 90.420  0.7687 81.957  1.3801  83.020  1.8507  80.625  2.0715  91.086  1.0159 89.754  1.1540 1.331970       1.537430  
1 1 1 7  24 8  o 80.875  0.6901 65.427  1.1160  66.379  1.5988  64.524  1.5585  81.448  0.9815 80.303  0.9704 1.145515       1.380197  
1 1 1 7  24 9  o 42.718  0.7430 18.257  0.6347  17.917  0.8897  18.608  0.9058  42.314  1.0513 43.122  1.0502 -0.8082848     1.486030  
1 1 1 7  24 10 o 62.393  0.7222 39.056  0.8956  39.931  1.2086  37.991  1.3338  63.173  0.9566 61.613  1.0824 1.559399       1.444487  
1 1 1 7  24 11 o 86.918  0.7130 75.566  1.2390  76.960  1.7788  74.253  1.7268  87.696  1.0142 86.141  1.0023 1.555168       1.425916  
1 1 1 7  24 12 o 67.363  0.9320 45.985  1.1969  47.330  1.4949  43.583  1.9978  68.766  1.0869 65.960  1.5144 2.806236       1.864075  
1 1 1 7  24 13 o 81.131  1.3437 65.917  2.1802  65.917  2.1802  ?       ?       81.131  1.3437 ?       ?      ?              ?         
1 1 1 7  24 14 o 97.974  1.4522 96.146  2.8457  96.146  2.8457  ?       ?       97.974  1.4522 ?       ?      ?              ?         
1 1 1 7  24 15 o 157.878 1.3997 249.626 4.4197  249.626 4.4197  ?       ?       157.878 1.3997 ?       ?      ?              ?         
1 1 1 7  24 16 o 69.305  0.7526 48.022  1.0278  47.752  1.3414  48.407  1.5994  69.075  0.9709 69.535  1.1501 -0.4605179     1.505135  
1 1 1 7  24 17 o 53.593  0.7452 28.716  0.7715  28.613  0.9716  28.892  1.2692  53.470  0.9085 53.717  1.1814 -0.2463188     1.490316  
1 1 1 7  24 18 o 27.783  1.0630 7.6153  0.5715  7.2848  0.7152  8.1990  0.9504  26.968  1.3260 28.597  1.6618 -1.628666      2.125966  
1 1 1 7  24 19 o 49.995  0.9435 24.623  0.8248  24.188  0.9531  25.922  1.6461  49.154  0.9695 50.836  1.6190 -1.681767      1.887092  
1 1 1 7  24 20 o 74.489  0.7564 55.549  1.0902  55.524  1.3771  55.590  1.7843  74.479  0.9245 74.499  1.1975 -0.2053070E-01 1.512892  
1 1 1 7  24 21 o 108.473 0.8365 117.913 1.7566  118.001 2.2216  117.767 2.8695  108.552 1.0233 108.393 1.3237 0.1590805      1.673069  
1 1 1 7  24 22 o 30.790  1.0700 9.6326  0.6342  9.9801  0.8036  9.0584  1.0329  31.552  1.2734 30.028  1.7199 1.523268       2.140017  
1 1 1 7  24 23 o 8.3774  2.2655 0.4540  0.5560  0.8193  0.7024  -0.1593 0.9100  9.3101  3.1596 7.4448  3.2475 1.865294       4.530926  
1 1 1 7  24 24 o 47.604  0.8453 22.501  0.7817  21.813  0.9868  23.660  1.2808  46.652  1.0577 48.556  1.3189 -1.904751      1.690570  
1 1 1 7  24 25 o 16.277  2.0661 2.7347  0.6580  2.9603  0.9501  2.5267  0.9122  17.065  2.7838 15.488  3.0537 1.577403       4.132140  
1 1 1 7  24 26 o 35.016  1.0151 12.238  0.7052  11.638  0.9309  13.046  1.0803  34.026  1.3680 36.007  1.5002 -1.980652      2.030220  
1 1 1 7  24 27 o 34.720  0.9902 11.848  0.6710  10.914  0.8468  13.424  1.0998  32.943  1.2852 36.497  1.5067 -3.553982      1.980405  
1 1 1 7  24 28 o 16.300  1.8112 2.6566  0.5660  2.0860  0.7267  3.5369  0.9026  14.019  2.6876 18.581  2.4288 -4.561652      3.622450  
1 1 1 7  24 29 o 19.120  1.5793 3.8228  0.5833  4.1087  0.7527  3.3930  0.9229  20.101  1.8722 18.140  2.5440 1.961390       3.158668  
1 1 1 7  24 30 f 8.0537  2.2037 0.2455  0.5386  -0.2974 0.7003  1.0319  0.8427  6.0533  2.7309 10.054  3.4594 -4.000720      4.407403  
1 1 1 7  24 31 o 10.383  2.3641 1.1598  0.5484  1.1198  0.7016  1.2228  0.8792  10.130  3.1402 10.635  3.5349 -0.5042648     4.728285  
1 1 1 7  24 32 o 25.163  1.2350 6.5080  0.6068  6.5034  0.7789  6.5151  0.9679  25.227  1.5438 25.099  1.9281 0.1278019      2.470000  
1 1 1 7  24 33 o 20.060  1.4983 4.3043  0.5808  4.6490  0.7525  3.7964  0.9134  21.211  1.7739 18.908  2.4152 2.302204       2.996668  
1 1 1 7  24 34 o 20.571  1.4055 4.4777  0.5773  4.1661  0.8113  4.7973  0.8216  19.811  2.0477 21.330  1.9259 -1.519197      2.811038  
1 1 1 7  24 35 o 19.459  1.7635 4.1732  0.6833  3.9343  0.9909  4.3898  0.9435  18.827  2.6315 20.090  2.3482 -1.263695      3.526917  
1 1 1 7  24 36 o 7.7655  2.3693 0.2319  0.7043  0.7308  0.9133  -0.5003 1.1063  8.6118  3.4628 6.9192  3.2346 1.692514       4.738544  
1 1 1 7  24 37 o 6.2687  2.1392 -0.6849 0.6823  -0.4207 0.7612  -1.7657 1.5396  5.7442  2.6844 6.7931  3.3315 -1.048892      4.278411  
1 1 1 7  24 38 o 7.5792  2.2349 0.1137  0.6401  -0.9218 0.8874  1.2367  0.9242  5.5232  2.6670 9.6353  3.5871 -4.112042      4.469891  
1 1 1 7  24 39 o 8.6786  2.3321 1.0062  0.5599  1.0877  0.7735  0.9164  0.8115  8.9341  3.2899 8.4232  3.3062 0.5108576      4.664144  
1 1 1 7  25 0  o 117.061 1.6905 137.244 3.9560  137.244 3.9560  137.244 3.9560  117.061 1.6905 117.061 1.6905 -0.000000      0.000000  
1 1 1 7  25 1  o 100.602 1.1132 101.367 2.2398  101.533 3.1726  101.202 3.1625  100.684 1.5755 100.520 1.5731 0.1640320      2.226385  
1 1 1 7  25 2  o 68.302  0.9231 47.035  1.2288  45.171  1.9519  48.260  1.5816  67.164  1.4531 69.440  1.1388 -2.276428      1.846182  
1 1 1 7  25 3  o 97.763  0.8098 95.583  1.5589  96.066  2.4299  95.245  2.0323  97.965  1.2402 97.560  1.0415 0.4050751      1.619520  
1 1 1 7  25 4  o 108.608 0.7786 117.914 1.6897  121.144 2.4516  114.992 2.3322  110.022 1.1141 107.194 1.0878 2.828323       1.557137  
1 1 1 7  25 5  o 139.656 0.9063 195.191 2.5307  193.037 3.5337  197.460 3.6261  138.867 1.2723 140.446 1.2909 -1.579803      1.812541  
1 1 1 7  25 6  o 59.041  0.6804 34.877  0.8034  34.706  1.1318  35.051  1.1407  58.894  0.9609 59.187  0.9637 -0.2921219     1.360860  
1 1 1 7  25 7  o 72.164  0.6859 52.107  0.9899  51.487  1.3951  52.736  1.4047  71.732  0.9724 72.597  0.9675 -0.8652039     1.371747  
1 1 1 7  25 8  o 54.462  0.8599 29.350  0.8783  30.672  1.5537  28.730  1.0647  55.343  1.4037 53.581  0.9935 1.761456       1.719728  
1 1 1 7  25 9  o 150.788 1.3576 226.704 4.0736  215.770 5.4450  240.602 6.1390  146.696 1.8559 154.879 1.9819 -8.182846      2.715163  
1 1 1 7  25 10 o 101.116 2.2376 0.0000  0.0000  ?       ?       102.651 4.5251  ?       ?      101.116 2.2376 ?              ?         
1 1 1 7  25 11 o 41.848  1.6710 17.236  1.3815  15.424  1.7911  19.898  2.1708  39.193  2.2849 44.504  2.4389 -5.310352      3.342041  
1 1 1 7  25 12 o 78.253  1.4654 61.298  2.2840  59.991  3.0792  62.896  3.4056  77.338  1.9907 79.168  2.1509 -1.830193      2.930771  
1 1 1 7  25 13 o 55.545  0.9895 30.876  1.0992  30.876  1.0992  ?       ?       55.545  0.9895 ?       ?      ?              ?         
1 1 1 7  25 14 o 79.921  0.7611 64.144  1.2050  65.518  1.6071  62.378  1.8212  80.908  0.9932 78.933  1.1536 1.974762       1.522279  
1 1 1 7  25 15 o 80.003  0.7365 63.740  1.1338  62.885  1.4166  65.265  1.8910  79.270  0.8935 80.735  1.1711 -1.464874      1.473080  
1 1 1 7  25 16 o 47.625  0.8788 23.208  0.7674  24.007  0.9260  21.457  1.3712  48.977  0.9454 46.274  1.4816 2.702969       1.757521  
1 1 1 7  25 17 o 11.651  2.2255 1.3751  0.5176  1.2310  0.6518  1.6211  0.8517  10.860  2.9321 12.441  3.3486 -1.581532      4.450905  
1 1 1 7  25 18 o 20.997  1.3515 4.3485  0.5566  4.0539  0.7105  4.8163  0.8954  20.099  1.7675 21.894  2.0449 -1.795498      2.702931  
1 1 1 7  25 19 o 68.420  0.7561 46.410  0.9924  45.270  1.2320  48.515  1.6745  67.248  0.9160 69.591  1.2031 -2.342857      1.512158  
1 1 1 7  25 20 o 42.190  1.0320 16.966  0.7698  16.036  0.8879  19.778  1.5445  40.008  1.1096 44.371  1.7404 -4.362976      2.064037  
1 1 1 7  25 21 o 62.131  0.7742 38.614  0.9304  38.426  1.1734  38.931  1.5268  61.944  0.9471 62.319  1.2250 -0.3745728     1.548427  
1 1 1 7  25 22 o 37.177  1.1780 13.543  0.8224  12.919  0.9930  14.904  1.4673  35.879  1.3839 38.475  1.9068 -2.595936      2.356035  
1 1 1 7  25 23 o 34.740  0.9886 12.102  0.6665  12.057  0.8453  12.178  1.0838  34.670  1.2190 34.810  1.5568 -0.1401672     1.977246  
1 1 1 7  25 24 o 55.779  0.8899 31.200  0.9923  32.095  1.4303  30.370  1.3779  56.548  1.2647 55.009  1.2525 1.539150       1.779898  
1 1 1 7  25 25 o 22.874  1.5015 5.3027  0.6869  5.3857  0.9730  5.2202  0.9697  23.054  2.1103 22.693  2.1366 0.3607330      3.003042  
1 1 1 7  25 26 o 16.580  1.8627 3.0170  0.5669  3.5335  0.7344  2.2558  0.8916  18.668  1.9672 14.493  3.1636 4.174767       3.725327  
1 1 1 7  25 27 o 18.920  1.7725 4.1187  0.5799  5.2080  0.7475  2.4721  0.9191  22.690  1.6473 15.149  3.1391 7.540070       3.545045  
1 1 1 7  25 28 o 29.796  1.0807 9.1252  0.6274  9.7250  0.8178  8.2667  0.9784  31.050  1.3169 28.542  1.7139 2.507961       2.161397  
1 1 1 7  25 29 o 25.891  1.2191 6.9798  0.6125  7.5348  0.7971  6.1795  0.9572  27.247  1.4627 24.536  1.9506 2.711664       2.438102  
1 1 1 7  25 30 o 16.512  1.7365 2.8630  0.5633  2.8761  0.7332  2.8442  0.8799  16.633  2.2041 16.391  2.6840 0.2422543      3.473002  
1 1 1 7  25 31 o 21.124  1.4550 4.9161  0.5749  5.9444  0.7524  3.4739  0.8911  24.111  1.5604 18.138  2.4564 5.972534       2.910067  
1 1 1 7  25 32 o 9.1288  2.2643 0.8631  0.5355  1.1768  0.6900  0.3877  0.8494  10.226  3.1031 8.0319  3.2983 2.193727       4.528571  
1 1 1 7  25 33 o 8.1517  2.2049 0.5769  0.5426  0.9886  0.6925  -0.0777 0.8732  9.3377  3.1372 6.9658  3.0990 2.371902       4.409717  
1 1 1 7  25 34 o 23.371  1.4062 5.9566  0.6268  6.4424  0.7998  5.1834  1.0091  24.878  1.6075 21.864  2.3077 3.014290       2.812403  
1 1 1 7  25 35 o 7.5442  2.2881 0.0129  0.6955  0.9064  0.9239  -1.1559 1.0567  9.0695  3.5342 6.0189  2.9071 3.050655       4.576226  
1 1 1 7  25 36 o 7.0628  2.2347 -0.0457 0.6856  0.5318  0.7688  -2.2894 1.5154  7.7180  3.1485 6.4077  3.1723 1.310316       4.469490  
1 1 1 7  25 37 o 8.1756  2.3584 0.6017  0.6396  0.0457  0.9005  1.1678  0.9087  6.9051  3.1070 9.4461  3.5489 -2.541030      4.716828  
1 1 1 7  25 38 o 19.355  1.5464 4.2990  0.5937  3.6986  0.8306  4.9261  0.8490  17.800  2.3332 20.910  2.0301 -3.109692      3.092765  
1 1 1 7  25 39 o 5.9701  1.9527 -0.1137 0.5509  -0.1406 0.7674  -0.0851 0.7913  5.8911  2.7306 6.0492  2.7920 -0.1581798     3.905322  
1 1 1 7  26 0  o 11.956  3.4403 1.7469  0.7126  1.7469  0.7126  1.7469  0.7126  11.956  3.4403 11.956  3.4403 -0.000000      0.000000  
1 1 1 7  26 1  o 98.354  0.8716 96.695  1.7098  94.919  2.3242  98.790  2.5243  97.375  1.1934 99.334  1.2706 -1.958504      1.743173  
1 1 1 7  26 2  o 33.870  1.2051 11.512  0.8152  12.106  1.1461  10.904  1.1597  34.758  1.6486 32.982  1.7581 1.775696       2.410164  
1 1 1 7  26 3  o 41.570  1.1144 17.210  0.9237  15.914  1.2494  18.773  1.3718  39.855  1.5675 43.286  1.5846 -3.431229      2.228886  
1 1 1 7  26 4  o 66.220  1.0110 43.971  1.3374  45.436  1.8679  42.430  1.9156  67.356  1.3866 65.083  1.4717 2.272797       2.021987  
1 1 1 7  26 5  o 95.525  1.2783 92.486  2.3462  95.270  2.9596  87.776  3.8489  97.518  1.5175 93.532  2.0575 3.985298       2.556608  
1 1 1 7  26 6  o 27.541  2.0147 7.3439  1.0876  5.8173  1.3966  9.6965  1.7337  24.039  2.9048 31.043  2.7924 -7.004515      4.029323  
1 1 1 7  26 7  o 50.863  1.4717 26.084  1.4893  27.679  2.0474  24.293  2.1703  52.532  1.9487 49.194  2.2058 3.337864       2.943322  
1 1 1 7  26 8  o 89.684  1.4606 80.653  2.6159  79.927  3.5950  81.470  3.8136  89.263  2.0137 90.106  2.1162 -0.8426895     2.921183  
1 1 1 7  26 9  f 14.266  3.2399 2.0305  1.0504  2.2618  1.3802  1.7122  1.6193  14.815  4.3660 13.718  4.7881 1.096979       6.479797  
1 1 1 7  26 10 o 105.513 1.3950 110.021 2.7269  107.396 3.2685  116.029 4.9460  103.531 1.5785 107.494 2.3006 -3.962898      2.790080  
1 1 1 7  26 11 o 137.899 1.0618 190.437 2.9251  188.566 4.0337  192.512 4.2480  137.191 1.4701 138.608 1.5324 -1.417007      2.123545  
1 1 1 7  26 12 o 58.765  0.7203 34.500  0.8457  32.705  1.1678  36.480  1.2264  57.161  1.0215 60.369  1.0157 -3.208355      1.440546  
1 1 1 7  26 13 o 134.731 0.9706 181.723 2.5873  181.068 3.4147  182.607 3.9646  134.462 1.2698 134.999 1.4684 -0.5367126     1.941237  
1 1 1 7  26 14 o 59.888  0.8976 34.725  0.9185  33.679  1.0463  38.240  1.9176  58.011  0.9018 61.765  1.5524 -3.754734      1.795300  
1 1 1 7  26 15 o 78.152  0.7421 60.907  1.1157  60.257  1.3946  62.063  1.8596  77.589  0.8987 78.716  1.1812 -1.127625      1.484218  
1 1 1 7  26 16 o 44.811  0.8155 20.156  0.7044  20.284  0.8868  19.937  1.1597  45.013  0.9851 44.608  1.2998 0.4049568      1.630929  
1 1 1 7  26 17 o 54.073  0.7743 29.349  0.8132  29.567  1.0354  28.998  1.3137  54.345  0.9526 53.801  1.2209 0.5443420      1.548525  
1 1 1 7  26 18 o 41.110  0.8677 16.917  0.6923  16.852  0.8780  17.025  1.1257  41.016  1.0703 41.204  1.3660 -0.1884537     1.735381  
1 1 1 7  26 19 o 11.320  2.2989 1.3674  0.5501  1.5754  0.6912  1.0082  0.9084  12.231  2.8716 10.409  3.5907 1.821358       4.597705  
1 1 1 7  26 20 f 41.318  0.8965 16.485  0.7107  15.037  0.8725  19.340  1.2250  38.733  1.1263 43.902  1.3952 -5.168617      1.793046  
1 1 1 7  26 21 o 51.065  0.8125 25.722  0.8016  24.587  1.0006  27.754  1.3391  49.534  1.0100 52.596  1.2730 -3.061939      1.625051  
1 1 1 7  26 22 o 53.728  0.8970 28.957  0.8831  28.946  1.0553  28.983  1.6130  53.747  0.9817 53.708  1.5016 0.3836823E-01  1.794046  
1 1 1 7  26 23 o 24.116  1.3591 5.8806  0.6498  5.9355  0.8660  5.8098  0.9830  24.261  1.7847 23.971  2.0503 0.2902603      2.718285  
1 1 1 7  26 24 o 6.1468  2.0234 -0.7864 0.6121  -1.0581 0.8830  -0.5351 0.8492  5.8506  2.7806 6.4430  2.9402 -0.5923510     4.046731  
1 1 1 7  26 25 o 46.905  0.8416 22.147  0.7690  22.237  0.9835  22.005  1.2337  47.057  1.0450 46.753  1.3194 0.3042030      1.683124  
1 1 1 7  26 26 o 8.0653  2.2518 0.4172  0.5343  0.5039  0.6957  0.2925  0.8344  8.1131  3.0896 8.0174  3.2769 0.9569454E-01  4.503692  
1 1 1 7  26 27 o 37.567  0.9340 14.269  0.6868  14.357  0.8865  14.135  1.0862  37.750  1.1741 37.384  1.4528 0.3663826      1.867906  
1 1 1 7  26 28 o 18.058  1.6181 3.4455  0.5644  3.6515  0.7254  3.1295  0.8985  18.853  1.9238 17.264  2.6023 1.589134       3.236194  
1 1 1 7  26 29 o 10.585  2.1497 1.2704  0.5307  1.8375  0.6900  0.4494  0.8302  12.936  2.7496 8.2329  3.3053 4.703242       4.299469  
1 1 1 7  26 30 o 20.799  1.3928 4.2948  0.5667  3.5569  0.7174  5.5191  0.9241  18.536  1.9352 23.062  2.0036 -4.525370      2.785537  
1 1 1 7  26 31 o 15.302  1.9605 2.6484  0.5624  2.8969  0.7213  2.2631  0.8983  16.596  2.1730 14.009  3.2637 2.587110       3.920915  
1 1 1 7  26 32 o 16.829  1.8531 3.2732  0.5698  3.6439  0.7261  2.6792  0.9191  18.567  1.9555 15.090  3.1484 3.476258       3.706296  
1 1 1 7  26 33 o 7.4114  2.1290 0.2770  0.5466  0.8056  0.7002  -0.5475 0.8745  8.6539  3.1356 6.1689  2.8807 2.485019       4.257964  
1 1 1 7  26 34 o 9.7859  2.4272 0.5352  0.7200  -0.8082 0.9335  2.5086  1.1314  5.9625  2.8436 13.609  3.9345 -7.646871      4.854499  
1 1 1 7  26 35 o 9.4500  2.8023 0.8821  0.7936  0.6872  0.9152  1.4729  1.5934  8.3818  3.4298 10.518  4.4325 -2.136310      5.604507  
1 1 1 7  26 36 o 16.652  2.0567 3.4391  0.6515  4.2782  0.9117  2.5635  0.9313  19.379  2.3523 13.926  3.3745 5.452934       4.113410  
1 1 1 7  26 37 o 16.125  1.7942 3.1116  0.5786  3.1004  0.8189  3.1228  0.8176  16.087  2.5452 16.162  2.5296 -0.7430649E-01 3.588408  
1 1 1 7  26 38 o 5.7660  1.8880 -0.3000 0.5367  0.2627  0.7507  -0.8881 0.7675  6.5999  2.9120 4.9320  2.4038 1.667865       3.776016  
1 1 1 7  27 0  o 43.931  1.3995 19.372  1.2269  19.372  1.2269  19.372  1.2269  43.931  1.3995 43.931  1.3995 0.000000       0.000000  
1 1 1 7  27 1  o 57.291  0.9220 32.849  1.0561  32.179  1.4724  33.558  1.5158  56.690  1.2986 57.891  1.3092 -1.201172      1.843993  
1 1 1 7  27 2  f 88.244  0.9738 77.843  1.7166  80.725  2.5041  75.288  2.3578  89.781  1.3946 86.708  1.3596 3.073471       1.947652  
1 1 1 7  27 3  o 32.605  1.1831 10.641  0.7703  9.8242  1.0709  11.516  1.1088  31.309  1.7102 33.901  1.6354 -2.591810      2.366264  
1 1 1 7  27 4  o 82.112  0.9574 67.384  1.5702  65.072  2.1531  70.010  2.2948  80.612  1.3355 83.612  1.3723 -2.999420      1.914867  
1 1 1 7  27 5  o 77.873  0.8818 60.814  1.3570  61.366  1.7910  60.069  2.0794  78.297  1.1437 77.450  1.3424 0.8467636      1.763559  
1 1 1 7  27 6  f 29.160  1.0979 8.5187  0.6396  7.9784  0.8963  9.0791  0.9129  28.217  1.5883 30.103  1.5162 -1.886242      2.195794  
1 1 1 7  27 7  f 17.144  1.5946 2.9350  0.5451  3.1958  0.8094  2.7184  0.7375  17.837  2.2689 16.452  2.2413 1.385252       3.189233  
1 1 1 7  27 8  o 45.403  0.7735 20.640  0.7023  20.979  0.9917  20.299  0.9947  45.778  1.0831 45.029  1.1045 0.7491226      1.546965  
1 1 1 7  27 9  o 120.857 0.8446 146.220 2.0412  148.044 2.9240  144.486 2.8508  121.591 1.2024 120.124 1.1866 1.467644       1.689290  
1 1 1 7  27 10 o 64.607  0.7144 41.773  0.9231  41.065  1.2963  42.502  1.3147  64.052  1.0119 65.163  1.0088 -1.110924      1.428837  
1 1 1 7  27 11 o 36.865  0.8681 13.604  0.6394  14.482  0.9146  12.765  0.8942  38.029  1.2024 35.701  1.2523 2.328697       1.736153  
1 1 1 7  27 12 o 84.725  0.7393 71.858  1.2526  71.116  1.7537  72.632  1.7899  84.279  1.0404 85.171  1.0508 -0.8923798     1.478696  
1 1 1 7  27 13 o 26.843  1.1770 7.0403  0.6222  5.6253  0.8138  9.0324  0.9656  23.677  1.7185 30.009  1.6088 -6.331692      2.354003  
1 1 1 7  27 14 o 71.136  0.7388 50.508  1.0124  50.088  1.2685  51.245  1.6803  70.741  0.8966 71.531  1.1745 -0.7894745     1.477596  
1 1 1 7  27 15 o 93.009  0.7840 86.947  1.4149  87.923  1.8003  85.371  2.2882  93.712  0.9605 92.305  1.2395 1.406479       1.568094  
1 1 1 7  27 16 o 38.614  0.9186 15.280  0.6812  16.288  0.8682  13.665  1.0987  40.323  1.0766 36.905  1.4886 3.418163       1.837121  
1 1 1 7  27 17 o 40.056  0.8841 15.858  0.6820  15.279  0.8489  16.912  1.1453  39.051  1.0869 41.061  1.3946 -2.009518      1.768127  
1 1 1 7  27 18 f 42.921  0.9122 18.533  0.7775  19.003  1.0469  17.956  1.1609  43.537  1.2023 42.305  1.3720 1.232353       1.824303  
1 1 1 7  27 19 o 46.078  0.8409 21.423  0.7516  21.853  0.9582  20.737  1.2117  46.698  1.0259 45.458  1.3327 1.240459       1.681871  
1 1 1 7  27 20 o 14.415  2.0813 2.1050  0.5672  1.8126  0.7150  2.6016  0.9317  13.110  2.8081 15.721  3.0727 -2.610999      4.162576  
1 1 1 7  27 21 o 21.156  1.4772 4.8101  0.5824  5.6219  0.7454  3.5385  0.9330  23.640  1.5766 18.671  2.4984 4.968590       2.954312  
1 1 1 7  27 22 o 41.198  0.8886 16.959  0.7173  16.598  0.9213  17.515  1.1430  40.663  1.1328 41.733  1.3694 -1.070747      1.777230  
1 1 1 7  27 23 o 26.867  1.2720 7.3020  0.6835  7.2275  0.9685  7.3759  0.9647  26.729  1.8117 27.006  1.7860 -0.2773762     2.544060  
1 1 1 7  27 24 o 39.630  0.8950 15.569  0.6915  14.792  0.8750  16.863  1.1286  38.356  1.1406 40.903  1.3796 -2.546707      1.790070  
1 1 1 7  27 25 o 9.1285  2.2683 0.7833  0.5308  1.0625  0.6853  0.3643  0.8394  10.053  3.1010 8.2043  3.3112 1.848455       4.536553  
1 1 1 7  27 26 o 10.365  2.3170 1.0990  0.5296  0.9061  0.6779  1.4013  0.8484  9.3883  3.1040 11.341  3.4408 -1.953125      4.633972  
1 1 1 7  27 27 o 26.988  1.1597 7.4723  0.6095  7.6036  0.7823  7.2695  0.9722  27.358  1.4298 26.618  1.8262 0.7392712      2.319337  
1 1 1 7  27 28 o 13.892  2.0686 2.0793  0.5470  1.8366  0.6992  2.4623  0.8783  12.905  2.7882 14.879  3.0565 -1.973363      4.137142  
1 1 1 7  27 29 o 12.731  2.1673 1.8831  0.5435  2.1270  0.7004  1.5139  0.8617  13.948  2.6076 11.515  3.4625 2.432315       4.334538  
1 1 1 7  27 30 o 7.9391  2.2491 0.4296  0.5316  0.2796  0.6785  0.6681  0.8554  7.1534  2.9445 8.7248  3.4005 -1.571420      4.498176  
1 1 1 7  27 31 o 25.973  1.2017 6.7433  0.6080  5.7745  0.7615  8.4474  1.0099  23.563  1.6159 28.383  1.7790 -4.820633      2.403351  
1 1 1 7  27 32 o 10.925  2.3416 1.3748  0.5527  1.0409  0.7084  1.8943  0.8836  9.4665  3.1730 12.383  3.4445 -2.916929      4.683218  
1 1 1 7  27 33 o 5.8805  1.9740 -0.7525 0.6285  -0.4892 0.8849  -1.0205 0.8928  6.1973  2.8955 5.5637  2.6837 0.6335945      3.947919  
1 1 1 7  27 34 o 7.2565  2.3589 -0.1399 0.7723  0.2274  0.9151  -1.0492 1.4397  7.3872  3.2391 7.1258  3.4300 0.2614136      4.717723  
1 1 1 7  27 35 o 7.0565  2.2503 0.0948  0.6436  0.2353  0.7690  -0.2337 1.1761  6.9043  2.9983 7.2087  3.3564 -0.3044510     4.500590  
1 1 1 7  27 36 o 8.3461  2.3442 0.8717  0.5798  0.9426  0.8772  0.8167  0.7726  8.5430  3.4105 8.1491  3.2172 0.3939066      4.688461  
1 1 1 7  27 37 o 7.1703  2.1543 0.5048  0.5398  0.4084  0.7530  0.6068  0.7742  6.9225  2.9860 7.4181  3.1061 -0.4955916     4.308603  
1 1 1 7  28 0  o 47.912  1.0843 23.003  1.0378  23.003  1.0378  23.003  1.0378  47.912  1.0843 47.912  1.0843 -0.000000      0.000000  
1 1 1 7  28 1  o 88.274  0.7365 78.002  1.3004  78.148  1.8431  77.857  1.8348  88.356  1.0430 88.192  1.0403 0.1645737      1.473095  
1 1 1 7  28 2  o 56.989  0.7214 32.498  0.8221  33.161  1.1747  31.862  1.1509  57.558  1.0204 56.419  1.0200 1.138889       1.442798  
1 1 1 7  28 3  o 92.766  0.7474 86.122  1.3864  85.003  1.9382  87.295  1.9839  92.150  1.0516 93.383  1.0622 -1.233139      1.494739  
1 1 1 7  28 4  o 103.689 0.7831 107.630 1.6239  107.019 2.2834  108.255 2.3098  103.392 1.1042 103.987 1.1106 -0.5945816     1.566159  
1 1 1 7  28 5  o 81.741  0.7241 66.845  1.1833  65.620  1.6464  68.153  1.7018  80.968  1.0167 82.515  1.0312 -1.546799      1.448165  
1 1 1 7  28 6  o 72.661  0.7130 52.808  1.0357  54.241  1.4905  51.470  1.4402  73.614  1.0124 71.709  1.0042 1.904541       1.425946  
1 1 1 7  28 7  o 20.671  1.3172 4.2916  0.5423  3.7962  0.7589  4.8083  0.7751  19.447  1.9512 21.894  1.7701 -2.446672      2.634440  
1 1 1 7  28 8  o 32.643  0.9270 10.670  0.6049  10.212  0.8461  11.150  0.8652  31.925  1.3252 33.361  1.2967 -1.436192      1.854047  
1 1 1 7  28 9  o 74.568  0.7269 55.626  1.0835  57.191  1.5623  54.175  1.5041  75.577  1.0336 73.559  1.0224 2.018272       1.453804  
1 1 1 7  28 10 o 70.282  0.7227 49.451  1.0158  50.085  1.4439  48.830  1.4294  70.728  1.0207 69.836  1.0234 0.8920059      1.445434  
1 1 1 7  28 11 o 35.061  1.0369 12.483  0.7062  13.060  0.9092  11.606  1.1210  36.106  1.2591 34.015  1.6479 2.091171       2.073820  
1 1 1 7  28 12 o 48.195  0.7853 23.225  0.7563  22.060  1.0467  24.499  1.0941  46.932  1.1151 49.459  1.1061 -2.526615      1.570603  
1 1 1 7  28 13 o 43.292  0.8331 18.776  0.7211  18.666  1.0052  18.893  1.0350  43.162  1.1645 43.421  1.1918 -0.2586784     1.666266  
1 1 1 7  28 14 f 63.202  0.7539 40.016  0.9529  40.523  1.3477  39.510  1.3474  63.602  1.0595 62.802  1.0728 0.8008270      1.507736  
1 1 1 7  28 15 o 79.547  0.7614 63.655  1.1763  64.505  1.4999  62.298  1.8960  80.258  0.9344 78.836  1.2025 1.421486       1.522864  
1 1 1 7  28 16 o 52.588  0.7869 27.379  0.7978  26.496  0.9954  28.965  1.3342  51.431  0.9677 53.744  1.2413 -2.313515      1.573887  
1 1 1 7  28 17 o 51.171  0.7999 26.035  0.7939  25.391  1.0011  27.127  1.3035  50.340  0.9943 52.002  1.2533 -1.662201      1.599808  
1 1 1 7  28 18 o 15.079  1.8997 2.3470  0.5441  2.3464  0.6942  2.3480  0.8760  15.237  2.2781 14.921  3.0407 0.3151493      3.799405  
1 1 1 7  28 19 o 29.735  1.0760 8.9604  0.6190  9.1826  0.7872  8.6003  1.0018  30.243  1.3014 29.226  1.7139 1.016985       2.152006  
1 1 1 7  28 20 o 62.816  0.7676 39.713  0.9377  40.118  1.1973  39.071  1.5081  63.256  0.9464 62.375  1.2089 0.8813133      1.535296  
1 1 1 7  28 21 o 16.448  1.7106 2.6891  0.5534  2.3938  0.7087  3.1508  0.8861  15.334  2.3109 17.562  2.5227 -2.228144      3.421201  
1 1 1 7  28 22 o 13.448  2.3217 1.9605  0.6252  2.3808  0.8864  1.5445  0.8819  14.899  3.0795 11.998  3.4754 2.901446       4.643404  
1 1 1 7  28 23 o 11.297  2.0480 1.1163  0.5486  0.0661  0.7176  2.5940  0.8512  6.9848  2.9605 15.609  2.8308 -8.623948      4.096063  
1 1 1 7  28 24 o 34.768  0.9524 12.174  0.6481  12.058  0.8332  12.352  1.0314  34.592  1.2043 34.945  1.4758 -0.3522987     1.904815  
1 1 1 7  28 25 o 32.704  0.9915 10.793  0.6323  10.622  0.8062  11.067  1.0193  32.415  1.2435 32.993  1.5447 -0.5772362     1.983011  
1 1 1 7  28 26 o 8.7874  2.2884 0.7168  0.5243  0.7521  0.6716  0.6617  0.8390  8.7333  3.0800 8.8416  3.3852 -0.1083364     4.576741  
1 1 1 7  28 27 o 22.383  1.3289 5.1202  0.5827  4.9325  0.7462  5.4134  0.9327  21.924  1.7017 22.841  2.0417 -0.9164524     2.657898  
1 1 1 7  28 28 o 24.264  1.2388 6.0553  0.5888  6.0063  0.7588  6.1295  0.9333  24.213  1.5670 24.315  1.9191 -0.1023407     2.477627  
1 1 1 7  28 29 o 28.270  1.1548 8.5240  0.6283  9.6240  0.8231  6.9884  0.9725  30.676  1.3416 25.865  1.8799 4.811209       2.309556  
1 1 1 7  28 30 o 23.669  1.2912 5.8843  0.5936  5.8484  0.7548  5.9426  0.9609  23.716  1.5913 23.622  2.0338 0.9418297E-01  2.582421  
1 1 1 7  28 31 o 9.8863  2.3561 1.0918  0.5448  0.8037  0.6922  1.5607  0.8830  8.5929  3.1172 11.180  3.5339 -2.586674      4.712282  
1 1 1 7  28 32 o 9.2949  2.4667 0.9937  0.6056  0.9877  0.7526  1.0049  1.0202  9.1610  3.2575 9.4289  3.7050 -0.2679110     4.933387  
1 1 1 7  28 33 o 17.699  2.7242 4.3492  0.8498  4.4514  0.9876  4.0578  1.6683  19.718  2.5042 15.680  4.8388 4.038190       5.448411  
1 1 1 7  28 34 o 18.009  2.6856 3.5202  0.7546  2.9562  0.8256  6.3826  1.8598  15.900  2.5961 20.118  4.7021 -4.217366      5.371162  
1 1 1 7  28 35 o 22.137  1.5128 5.5950  0.6600  5.6425  0.8695  5.5304  1.0139  22.500  1.9323 21.775  2.3281 0.7244339      3.025522  
1 1 1 7  28 36 o 11.320  2.2943 1.8693  0.5652  2.2764  0.7865  1.4345  0.8128  12.880  3.0885 9.7605  3.3937 3.119413       4.588668  
1 1 1 7  29 0  o 59.826  1.0487 35.847  1.2539  35.847  1.2539  35.847  1.2539  59.826  1.0487 59.826  1.0487 0.000000       0.000000  
1 1 1 7  29 1  o 181.117 1.1182 328.993 4.0504  328.535 5.7139  329.455 5.7426  180.991 1.5785 181.243 1.5842 -0.2513428     2.236388  
1 1 1 7  29 2  o 59.774  0.7379 35.773  0.8821  35.978  1.2549  35.572  1.2401  59.943  1.0468 59.604  1.0403 0.3382912      1.475773  
1 1 1 7  29 3  o 51.589  0.7612 26.626  0.7851  27.710  1.1292  25.612  1.0922  52.605  1.0733 50.574  1.0798 2.031067       1.522482  
1 1 1 7  29 4  o 57.806  0.7370 33.454  0.8520  32.872  1.1981  34.049  1.2119  57.297  1.0455 58.315  1.0391 -1.017811      1.474071  
1 1 1 7  29 5  o 64.152  0.7855 40.994  0.9951  39.895  1.2995  42.552  1.5472  63.124  1.0293 65.180  1.1869 -2.055565      1.571047  
1 1 1 7  29 6  o 30.070  1.0188 9.0555  0.6121  9.6569  0.8784  8.4878  0.8534  31.041  1.4149 29.099  1.4663 1.941999       2.037624  
1 1 1 7  29 7  o 103.432 0.7927 107.135 1.6399  107.083 2.3141  107.187 2.3243  103.408 1.1189 103.457 1.1233 -0.4981232E-01 1.585498  
1 1 1 7  29 8  o 102.939 0.7932 106.072 1.6324  107.949 2.3491  104.320 2.2700  103.817 1.1314 102.060 1.1121 1.757248       1.586438  
1 1 1 7  29 9  o 64.490  0.7407 41.640  0.9552  42.435  1.3647  40.876  1.3375  65.094  1.0483 63.886  1.0467 1.207207       1.481393  
1 1 1 7  29 10 o 49.446  0.7924 24.476  0.7831  25.805  1.1231  23.219  1.0924  50.752  1.1065 48.140  1.1346 2.612316       1.584786  
1 1 1 7  29 11 o 20.835  1.4047 4.4033  0.5734  5.5281  0.8231  3.3425  0.7993  23.456  1.7545 18.215  2.1941 5.241261       2.809301  
1 1 1 7  29 12 o 51.390  0.7846 26.461  0.8064  26.804  1.1437  26.122  1.1372  51.722  1.1057 51.059  1.1136 0.6626816      1.569289  
1 1 1 7  29 13 o 13.254  2.1498 1.8514  0.5589  1.6166  0.7777  2.1022  0.8037  12.371  3.1374 14.136  2.9400 -1.765312      4.299640  
1 1 1 7  29 14 o 85.008  0.7669 72.402  1.3035  71.447  1.8183  73.412  1.8697  84.433  1.0768 85.583  1.0924 -1.150383      1.533850  
1 1 1 7  29 15 o 52.991  0.8349 28.139  0.8797  27.962  1.1798  28.360  1.3200  52.812  1.1170 53.170  1.2413 -0.3586502     1.669887  
1 1 1 7  29 16 o 40.007  0.8955 16.378  0.6925  17.474  0.8908  14.703  1.1008  41.752  1.0668 38.261  1.4386 3.491001       1.790955  
1 1 1 7  29 17 o 11.101  2.2534 1.1435  0.5344  0.6789  0.6719  1.9437  0.8817  8.7011  3.0795 13.501  3.2906 -4.800166      4.506804  
1 1 1 7  29 18 o 28.070  1.0779 7.8903  0.5890  7.7521  0.7483  8.1154  0.9549  27.769  1.3474 28.370  1.6828 -0.6012478     2.155777  
1 1 1 7  29 19 o 28.828  1.0750 8.2880  0.6039  8.0041  0.7657  8.7550  0.9820  28.204  1.3575 29.451  1.6672 -1.247135      2.149944  
1 1 1 7  29 20 o 40.057  0.8770 16.274  0.6838  16.755  0.8793  15.537  1.0878  40.842  1.0765 39.272  1.3849 1.569881       1.754083  
1 1 1 7  29 21 o 31.362  1.1257 9.9301  0.7036  11.140  1.0162  8.8163  0.9751  33.208  1.5301 29.517  1.6517 3.690207       2.251480  
1 1 1 7  29 22 o 19.553  1.4978 3.8760  0.5829  3.5921  0.7794  4.2364  0.8782  18.755  2.0780 20.351  2.1576 -1.595957      2.995526  
1 1 1 7  29 23 o 29.173  1.0761 8.7908  0.6068  9.3264  0.7797  7.9682  0.9664  30.381  1.2832 27.965  1.7279 2.416348       2.152248  
1 1 1 7  29 24 o 8.5160  2.1930 0.6308  0.5228  1.0429  0.6719  -0.0013 0.8321  9.8264  3.0787 7.2055  3.1239 2.620914       4.386008  
1 1 1 7  29 25 o 28.918  1.0743 8.5037  0.6070  8.4212  0.7780  8.6320  0.9703  28.797  1.3509 29.038  1.6708 -0.2409859     2.148553  
1 1 1 7  29 26 o 12.039  2.1934 1.5474  0.5346  1.0861  0.6879  2.2512  0.8496  9.9309  3.1156 14.147  3.0881 -4.216428      4.386773  
1 1 1 7  29 27 o 26.258  1.1605 7.0790  0.5962  7.0242  0.7667  7.1629  0.9482  26.205  1.4629 26.310  1.8019 -0.1055374     2.320988  
1 1 1 7  29 28 o 16.237  1.7809 2.7501  0.5521  2.2189  0.6933  3.6711  0.9129  14.096  2.5530 18.378  2.4837 -4.282025      3.561839  
1 1 1 7  29 29 o 11.819  2.2538 1.7027  0.5393  1.8096  0.6802  1.5216  0.8850  12.509  2.7905 11.130  3.5400 1.379514       4.507586  
1 1 1 7  29 30 o 11.124  2.2963 1.5476  0.5429  1.6578  0.6961  1.3765  0.8673  11.753  2.9608 10.495  3.5109 1.257885       4.592661  
1 1 1 7  29 31 o 12.753  2.2630 2.1797  0.6218  2.7182  0.7742  1.2010  1.0436  15.579  2.4847 9.9278  3.7831 5.651191       4.526032  
1 1 1 7  29 32 o 6.8965  2.3071 -0.4211 0.7842  -0.1846 0.9102  -1.1025 1.5449  6.5830  3.0205 7.2100  3.4881 -0.6270456     4.614127  
1 1 1 7  29 33 o 8.2988  2.6231 0.4924  0.8171  0.5821  0.9339  0.1999  1.6868  8.0000  3.3835 8.5977  4.0095 -0.5976944     5.246283  
1 1 1 7  29 34 o 20.204  1.6210 4.7216  0.6477  4.5815  0.8521  4.9134  0.9969  20.049  2.1249 20.358  2.4484 -0.3086567     3.241915  
1 1 1 7  29 35 o 7.2690  2.2004 0.3710  0.5592  -0.0485 0.6972  1.1278  0.9365  5.8321  2.6624 8.7060  3.5042 -2.873925      4.400868  
1 1 1 7  30 0  o 8.6200  4.0341 1.1007  0.7720  1.1007  0.7720  1.1007  0.7720  8.6200  4.0341 8.6200  4.0341 -0.000000      0.000000  
1 1 1 7  30 1  o 43.374  0.8280 18.840  0.7181  19.240  1.0289  18.461  1.0028  43.822  1.1739 42.926  1.1680 0.8956909      1.656031  
1 1 1 7  30 2  o 22.124  1.3284 4.9560  0.5751  3.7181  0.7991  6.2861  0.8283  19.225  2.0782 25.024  1.6550 -5.799644      2.656702  
1 1 1 7  30 3  o 119.537 0.8539 143.191 2.0414  143.252 2.8795  143.128 2.8945  119.564 1.2042 119.511 1.2110 0.5294037E-01  1.707764  
1 1 1 7  30 4  o 89.324  0.7612 79.914  1.3598  80.715  1.9390  79.138  1.9076  89.764  1.0800 88.884  1.0731 0.8800583      1.522478  
1 1 1 7  30 5  o 9.5577  2.2654 0.7940  0.5452  0.2619  0.7693  1.3308  0.7727  7.8039  3.1616 11.311  3.2455 -3.507560      4.530888  
1 1 1 7  30 6  o 59.710  0.7475 35.713  0.8926  36.175  1.2667  35.257  1.2579  60.094  1.0539 59.326  1.0602 0.7680740      1.494929  
1 1 1 7  30 7  o 61.154  0.7461 37.451  0.9123  38.428  1.3032  36.511  1.2777  61.937  1.0521 60.372  1.0582 1.565083       1.492166  
1 1 1 7  30 8  o 28.006  1.0938 7.8599  0.6105  6.9835  0.8450  8.8170  0.8831  26.372  1.6021 29.640  1.4897 -3.268515      2.187671  
1 1 1 7  30 9  o 34.876  0.9274 12.196  0.6458  11.271  0.9034  13.162  0.9235  33.521  1.3474 36.230  1.2745 -2.708843      1.854736  
1 1 1 7  30 10 o 61.358  0.7470 37.674  0.9161  36.425  1.2661  39.047  1.3271  60.293  1.0499 62.424  1.0630 -2.130569      1.494082  
1 1 1 7  30 11 o 52.593  0.7727 27.725  0.8128  27.998  1.1520  27.454  1.1470  52.852  1.0899 52.335  1.0958 0.5167122      1.545483  
1 1 1 7  30 12 o 43.680  0.8320 19.136  0.7267  19.324  1.0216  18.942  1.0339  43.899  1.1635 43.460  1.1895 0.4387779      1.663952  
1 1 1 7  30 13 o 45.564  0.8194 20.796  0.7463  20.150  1.0342  21.498  1.0779  44.827  1.1536 46.301  1.1640 -1.474499      1.638769  
1 1 1 7  30 14 o 38.305  0.8932 14.710  0.6838  14.069  0.9507  15.397  0.9844  37.441  1.2695 39.169  1.2567 -1.727684      1.786321  
1 1 1 7  30 15 o 31.879  1.0068 10.211  0.6411  9.5238  0.8948  10.935  0.9190  30.774  1.4538 32.983  1.3931 -2.209459      2.013520  
1 1 1 7  30 16 o 13.377  2.0527 1.8734  0.5236  1.7559  0.6702  2.0575  0.8390  12.877  2.6899 13.878  3.1015 -1.001021      4.105474  
1 1 1 7  30 17 o 27.055  1.1461 7.6521  0.5892  8.4175  0.7501  6.4196  0.9520  28.928  1.2966 25.181  1.8902 3.747505       2.292169  
1 1 1 7  30 18 o 30.315  1.0265 9.4348  0.6008  9.9935  0.7699  8.5650  0.9607  31.520  1.2213 29.111  1.6501 2.409620       2.052938  
1 1 1 7  30 19 o 19.745  1.4085 3.8815  0.5456  3.5621  0.6955  4.3925  0.8796  18.733  1.8562 20.756  2.1190 -2.022604      2.817070  
1 1 1 7  30 20 o 29.612  1.1676 8.8865  0.6913  8.6902  0.9792  9.0816  0.9761  29.281  1.6722 29.943  1.6300 -0.6622105     2.335149  
1 1 1 7  30 21 o 52.242  0.9360 27.908  0.9318  28.713  1.1637  26.471  1.5553  53.392  1.0898 51.092  1.5221 2.300533       1.871958  
1 1 1 7  30 22 o 19.945  1.4155 3.9496  0.5510  3.4576  0.6928  4.7962  0.9088  18.349  1.8880 21.540  2.1095 -3.191778      2.830976  
1 1 1 7  30 23 o 20.010  1.4633 4.2455  0.5646  4.6203  0.7307  3.6903  0.8894  21.238  1.7203 18.783  2.3676 2.455650       2.926608  
1 1 1 7  30 24 o 33.077  0.9914 11.047  0.6408  10.729  0.8178  11.554  1.0314  32.521  1.2573 33.632  1.5333 -1.110802      1.982841  
1 1 1 7  30 25 o 12.590  2.0029 1.5990  0.5223  0.8086  0.6683  2.8400  0.8374  8.8537  3.0773 16.326  2.5647 -7.472147      4.005898  
1 1 1 7  30 26 o 16.883  1.6598 2.9631  0.5516  2.6132  0.7075  3.5054  0.8808  15.686  2.2553 18.080  2.4358 -2.393803      3.319589  
1 1 1 7  30 27 o 13.961  2.0411 2.1531  0.5400  1.7694  0.6810  2.8032  0.8863  12.366  2.8159 15.556  2.9556 -3.190592      4.082238  
1 1 1 7  30 28 o 20.928  1.4158 4.4892  0.5750  3.9963  0.7165  5.3810  0.9637  19.472  1.8397 22.385  2.1526 -2.912340      2.831639  
1 1 1 7  30 29 o 11.149  2.2606 1.5884  0.5646  2.0703  0.7497  0.9571  0.8581  13.151  2.9266 9.1457  3.4462 4.005560       4.521208  
1 1 1 7  30 30 o 6.7022  2.1451 -0.1352 0.5882  -0.2669 0.7256  0.1170  1.0044  5.9075  2.7049 7.4968  3.3302 -1.589320      4.290254  
1 1 1 7  30 31 o 10.767  2.3497 1.7739  0.7496  2.5536  0.8481  -1.0108 1.6027  14.188  3.0752 7.3458  3.5536 6.842333       4.699464  
1 1 1 7  30 32 o 29.521  2.0347 10.630  0.9933  10.697  1.1413  10.418  2.0166  31.336  1.8211 27.706  3.6392 3.629509       4.069421  
1 1 1 7  30 33 o 12.649  2.1021 2.3318  0.6159  3.3858  0.8064  0.8561  0.9542  16.958  2.3776 8.3392  3.4672 8.618681       4.204114  
1 1 1 7  31 0  o 4.9872  3.2347 0.0137  0.7432  0.0137  0.7432  0.0137  0.7432  4.9872  3.2347 4.9872  3.2347 0.000000       0.000000  
1 1 1 7  31 1  o 50.574  0.7780 25.623  0.7868  26.269  1.1228  24.999  1.1029  51.200  1.0964 49.947  1.1041 1.253365       1.556036  
1 1 1 7  31 2  o 41.030  0.8591 16.877  0.7045  16.052  0.9899  17.725  1.0028  40.011  1.2370 42.049  1.1925 -2.037724      1.718184  
1 1 1 7  31 3  o 25.724  1.1824 6.6431  0.6065  5.9646  0.8429  7.3718  0.8735  24.358  1.7302 27.089  1.6122 -2.730913      2.364885  
1 1 1 7  31 4  f 103.920 0.8067 108.238 1.6766  107.511 2.3544  108.986 2.3881  103.567 1.1367 104.273 1.1451 -0.7060699     1.613489  
1 1 1 7  31 5  o 101.549 0.8005 103.333 1.6254  101.783 2.2684  104.968 2.3301  100.768 1.1255 102.330 1.1385 -1.561752      1.600967  
1 1 1 7  31 6  o 83.583  0.7621 70.006  1.2738  70.779  1.8194  69.264  1.7839  84.035  1.0825 83.132  1.0729 0.9029160      1.524159  
1 1 1 7  31 7  f 63.054  0.7487 39.824  0.9439  38.654  1.3170  41.060  1.3535  62.103  1.0603 64.006  1.0573 -1.903500      1.497406  
1 1 1 7  31 8  o 67.671  0.7472 45.860  1.0109  47.473  1.4533  44.349  1.4070  68.822  1.0558 66.519  1.0576 2.303421       1.494398  
1 1 1 7  31 9  o 25.183  1.1820 6.3814  0.5945  5.9520  0.8363  6.8199  0.8452  24.323  1.7192 26.044  1.6226 -1.721619      2.363982  
1 1 1 7  31 10 o 38.502  0.8858 14.871  0.6820  14.718  0.9544  15.030  0.9748  38.301  1.2459 38.703  1.2593 -0.4025497     1.771512  
1 1 1 7  31 11 o 20.626  1.3752 4.2946  0.5670  4.3800  0.7940  4.2058  0.8098  20.839  1.9051 20.413  1.9836 0.4260826      2.750306  
1 1 1 7  31 12 o 26.988  1.1170 7.3255  0.6026  7.6659  0.8670  7.0075  0.8381  27.595  1.5709 26.382  1.5884 1.213755       2.233943  
1 1 1 7  31 13 o 49.792  0.7940 24.889  0.7907  25.240  1.1184  24.538  1.1179  50.145  1.1152 49.439  1.1306 0.7051392      1.588026  
1 1 1 7  31 14 o 46.738  0.8077 21.941  0.7550  22.159  1.0672  21.723  1.0682  46.971  1.1360 46.505  1.1485 0.4660149      1.615420  
1 1 1 7  31 15 o 9.9359  2.2945 0.9636  0.5415  0.5868  0.7607  1.3507  0.7710  8.6096  3.2445 11.262  3.2453 -2.652516      4.588980  
1 1 1 7  31 16 o 63.991  0.7531 41.141  0.9637  41.147  1.3499  41.134  1.3761  63.999  1.0547 63.983  1.0754 0.1580811E-01  1.506211  
1 1 1 7  31 17 o 8.2151  2.1129 0.1227  0.5068  -0.5594 0.6351  1.3188  0.8410  5.2816  2.4619 11.149  3.4346 -5.866923      4.225866  
1 1 1 7  31 18 o 17.899  1.5375 3.1405  0.5376  2.6436  0.6774  3.9854  0.8834  16.081  2.1063 19.717  2.2403 -3.635729      3.074943  
1 1 1 7  31 19 o 27.562  1.2335 7.7399  0.6795  7.7348  0.9772  7.7447  0.9457  27.544  1.7738 27.579  1.7145 -0.3494072E-01 2.466917  
1 1 1 7  31 20 o 28.727  1.1110 8.2285  0.6314  7.1413  0.8239  9.7755  0.9829  26.482  1.5557 30.973  1.5867 -4.490316      2.222092  
1 1 1 7  31 21 o 11.609  2.2073 1.5137  0.5187  1.5771  0.6672  1.4169  0.8247  11.952  2.8310 11.266  3.3873 0.6862879      4.414534  
1 1 1 7  31 22 o 7.7215  2.1777 0.4106  0.5017  0.4933  0.6398  0.2785  0.8085  7.7382  2.9581 7.7049  3.1968 0.3325891E-01  4.355490  
1 1 1 7  31 23 o 28.534  1.0722 8.2648  0.5968  8.0631  0.7601  8.5889  0.9635  28.148  1.3502 28.920  1.6659 -0.7724533     2.144342  
1 1 1 7  31 24 f 11.152  2.1476 1.4842  0.5221  1.9413  0.6755  0.8058  0.8230  13.233  2.6458 9.0723  3.3835 4.160211       4.295108  
1 1 1 7  31 25 o 7.5459  2.1026 0.3734  0.5146  0.8402  0.6629  -0.3345 0.8163  8.7816  3.0636 6.3101  2.8807 2.471458       4.205280  
1 1 1 7  31 26 o 8.1570  2.2462 0.6188  0.5183  0.6338  0.6595  0.5945  0.8380  8.0190  3.0213 8.2950  3.3247 -0.2760086     4.492411  
1 1 1 7  31 27 o 9.3737  2.2065 1.0484  0.5209  1.4146  0.6639  0.4616  0.8403  10.867  2.9704 7.8802  3.2636 2.987091       4.413012  
1 1 1 7  31 28 o 9.5128  2.4414 0.9059  0.5852  0.5014  0.7156  1.7223  1.0167  7.6175  3.0644 11.408  3.8014 -3.790540      4.882764  
1 1 1 7  31 29 o 11.252  2.4043 1.7312  0.6039  1.9682  0.7415  1.2645  1.0406  12.628  2.9805 9.8772  3.7735 2.750484       4.808643  
1 1 1 7  31 30 o 20.870  1.9514 5.5643  0.6605  6.1382  0.7873  4.2006  1.2136  23.971  1.6422 17.769  3.5405 6.202223       3.902862  
1 1 1 7  31 31 o 16.455  2.8570 4.2190  0.8715  4.2512  0.9918  4.1099  1.8250  18.786  2.6399 14.124  5.0676 4.662180       5.713979  
1 1 1 7  31 32 o 5.9047  2.0032 -0.5040 0.5946  -0.5626 0.6952  -0.3444 1.1477  5.0926  2.4348 6.7167  3.1817 -1.624088      4.006374  
1 1 1 7  32 0  o 64.688  1.0541 41.927  1.3630  41.927  1.3630  41.927  1.3630  64.688  1.0541 64.688  1.0541 -0.000000      0.000000  
1 1 1 7  32 1  o 25.730  1.1698 6.6610  0.6001  5.9787  0.8395  7.3739  0.8581  24.376  1.7219 27.084  1.5841 -2.708006      2.339696  
1 1 1 7  32 2  o 32.906  0.9720 10.828  0.6372  12.270  0.9309  9.5562  0.8741  34.964  1.3312 30.848  1.4168 4.115309       1.944077  
1 1 1 7  32 3  o 17.247  1.6111 3.0178  0.5533  3.3073  0.7779  2.7213  0.7873  18.098  2.1492 16.397  2.4007 1.700943       3.222155  
1 1 1 7  32 4  o 38.302  0.8935 14.728  0.6837  13.864  0.9634  15.604  0.9703  37.167  1.2961 39.438  1.2302 -2.270462      1.786966  
1 1 1 7  32 5  o 20.796  1.3976 4.3740  0.5789  4.8293  0.8189  3.9193  0.8184  21.890  1.8706 19.702  2.0769 2.187843       2.795132  
1 1 1 7  32 6  o 61.396  0.7488 37.794  0.9194  37.340  1.2961  38.254  1.3044  61.025  1.0620 61.768  1.0559 -0.7433662     1.497563  
1 1 1 7  32 7  o 47.619  0.8100 22.748  0.7713  23.044  1.1006  22.463  1.0812  47.922  1.1483 47.315  1.1426 0.6069336      1.619916  
1 1 1 7  32 8  o 61.862  0.7508 38.371  0.9287  37.554  1.2952  39.235  1.3324  61.186  1.0585 62.539  1.0653 -1.352917      1.501693  
1 1 1 7  32 9  o 24.047  1.2116 5.8405  0.5812  6.3469  0.8253  5.3421  0.8188  25.091  1.6445 23.003  1.7796 2.087488       2.423143  
1 1 1 7  32 10 o 27.326  1.0981 7.5550  0.5966  8.4830  0.8432  6.6248  0.8442  29.027  1.4525 25.626  1.6472 3.400358       2.196123  
1 1 1 7  32 11 o 47.619  0.7928 22.775  0.7551  22.943  1.0705  22.609  1.0651  47.794  1.1199 47.445  1.1225 0.3488655      1.585623  
1 1 1 7  32 12 o 22.309  1.4492 5.1682  0.6266  4.5224  0.9789  5.6166  0.8156  21.051  2.3250 23.566  1.7305 -2.514761      2.898339  
1 1 1 7  32 13 o 54.820  0.7660 30.198  0.8399  30.266  1.1863  30.130  1.1892  54.882  1.0807 54.758  1.0859 0.1244087      1.532022  
1 1 1 7  32 14 o 11.568  2.1959 1.4413  0.5201  1.3045  0.7287  1.5833  0.7425  11.031  3.1474 12.104  3.0630 -1.072550      4.391802  
1 1 1 7  32 15 o 30.121  1.0184 9.1611  0.6132  8.7581  0.8614  9.5751  0.8731  29.445  1.4627 30.797  1.4175 -1.352232      2.036840  
1 1 1 7  32 16 o 19.455  1.4361 3.8849  0.5542  4.4915  0.7893  3.2953  0.7782  20.989  1.8804 17.921  2.1711 3.068081       2.872180  
1 1 1 7  32 17 o 6.1829  1.9857 -0.3719 0.5337  -0.3882 0.7338  -0.3535 0.7777  6.0487  2.7529 6.3170  2.8624 -0.2683291     3.971390  
1 1 1 7  32 18 o 7.4479  2.1280 -0.0656 0.5698  -1.0297 0.8082  0.8871  0.8034  5.4353  2.6050 9.4605  3.3656 -4.025183      4.255922  
1 1 1 7  32 19 o 23.380  1.2732 5.6111  0.5902  5.6039  0.7848  5.6205  0.8953  23.403  1.6767 23.357  1.9166 0.4640388E-01  2.546491  
1 1 1 7  32 20 o 35.653  0.9270 12.792  0.6406  12.448  0.8069  13.378  1.0537  35.073  1.1504 36.232  1.4540 -1.159771      1.854083  
1 1 1 7  32 21 o 8.7271  2.2625 0.7030  0.5080  0.5735  0.6504  0.9057  0.8136  8.0135  3.0041 9.4407  3.3840 -1.427168      4.525054  
1 1 1 7  32 22 o 12.749  2.0860 1.7324  0.5196  1.2369  0.6613  2.5323  0.8402  10.455  3.0032 15.043  2.8960 -4.587773      4.172029  
1 1 1 7  32 23 o 13.707  1.9644 2.0177  0.5245  1.5039  0.6739  2.8075  0.8355  11.393  2.9390 16.022  2.6074 -4.629047      3.928857  
1 1 1 7  32 24 o 11.812  2.2148 1.6427  0.5226  1.5418  0.6697  1.7998  0.8356  11.463  2.9137 12.160  3.3365 -0.6970253     4.429662  
1 1 1 7  32 25 o 27.374  1.1330 7.8517  0.6024  8.0001  0.7709  7.6189  0.9653  27.849  1.3841 26.899  1.7942 0.9497776      2.266062  
1 1 1 7  32 26 o 5.6985  1.8697 -0.5170 0.5337  -0.0299 0.7053  -1.1696 0.8164  6.2986  2.7952 5.0983  2.4839 1.200317       3.739350  
1 1 1 7  32 27 o 15.436  2.2042 3.1709  0.6207  3.7001  0.7597  2.1083  1.0766  18.460  2.0577 12.412  3.8986 6.048530       4.408302  
1 1 1 7  32 28 o 9.0535  2.3236 1.0664  0.5876  1.3948  0.7009  0.2896  1.0780  10.375  3.1232 7.7315  3.4413 2.643920       4.647280  
1 1 1 7  32 29 o 17.558  2.1163 3.7810  0.6706  3.7433  0.8159  3.8596  1.1777  18.210  2.2401 16.906  3.5912 1.303940       4.232606  
1 1 1 7  32 30 o 6.7758  2.3273 -0.6845 0.7793  -0.9219 0.8821  0.1599  1.6636  5.3892  2.6135 8.1625  3.8516 -2.773294      4.654531  
1 1 1 7  32 31 o 18.831  2.1122 4.5086  0.6572  4.4062  0.7610  4.8091  1.3037  19.754  1.9261 17.908  3.7598 1.846645       4.224423  
1 1 1 7  33 0  o 26.389  1.5803 7.0650  0.8278  7.0650  0.8278  7.0650  0.8278  26.389  1.5803 26.389  1.5803 0.000000       0.000000  
1 1 1 7  33 1  o 48.888  0.7895 23.981  0.7717  24.708  1.1055  23.290  1.0778  49.611  1.1141 48.165  1.1188 1.445415       1.578943  
1 1 1 7  33 2  o 49.612  0.7898 24.703  0.7835  23.949  1.0988  25.483  1.1175  48.841  1.1249 50.383  1.1090 -1.542164      1.579669  
1 1 1 7  33 3  o 28.026  1.0968 7.9150  0.6073  9.6340  0.8817  6.3637  0.8376  30.938  1.4250 25.114  1.6676 5.823420       2.193504  
1 1 1 7  33 4  o 42.095  0.8299 17.798  0.6986  17.533  0.9809  18.070  0.9953  41.778  1.1739 42.412  1.1733 -0.6342850     1.659742  
1 1 1 7  33 5  o 35.704  0.9084 12.818  0.6485  13.246  0.9225  12.399  0.9117  36.295  1.2708 35.112  1.2983 1.182835       1.816766  
1 1 1 7  33 6  o 17.429  1.5666 3.0910  0.5460  3.0643  0.7771  3.1171  0.7673  17.351  2.2394 17.507  2.1914 -0.1553535     3.133258  
1 1 1 7  33 7  o 31.605  0.9775 10.058  0.6177  10.107  0.8870  10.013  0.8606  31.676  1.4002 31.534  1.3645 0.1412964      1.955074  
1 1 1 7  33 8  o 45.024  0.8065 20.360  0.7259  19.508  1.0124  21.261  1.0415  44.055  1.1490 45.994  1.1322 -1.939285      1.613090  
1 1 1 7  33 9  o 21.652  1.2831 4.7520  0.5556  4.7653  0.7849  4.7386  0.7867  21.684  1.8099 21.621  1.8193 0.6238747E-01  2.566255  
1 1 1 7  33 10 o 37.976  0.8746 14.514  0.6642  14.349  0.9283  14.687  0.9507  37.756  1.2293 38.195  1.2446 -0.4389267     1.749292  
1 1 1 7  33 11 o 18.232  1.4580 3.3865  0.5309  3.1427  0.7414  3.6430  0.7604  17.550  2.1123 18.913  2.0103 -1.363117      2.916001  
1 1 1 7  33 12 o 10.673  2.1868 1.1988  0.5152  1.6629  0.7317  0.7423  0.7257  12.389  2.9841 8.9573  3.1974 3.431652       4.373542  
1 1 1 7  33 13 o 21.890  1.3534 4.8145  0.5870  4.0285  0.7813  5.8335  0.8896  19.857  1.9672 23.922  1.8593 -4.065079      2.706822  
1 1 1 7  33 14 o 28.130  1.0527 8.0216  0.5894  7.0123  0.8180  9.1113  0.8500  26.272  1.5569 29.987  1.4172 -3.715364      2.105336  
1 1 1 7  33 15 o 12.180  2.0905 1.6426  0.5196  1.0561  0.7282  2.2507  0.7415  9.9407  3.2162 14.420  2.6714 -4.479062      4.180919  
1 1 1 7  33 16 o 9.2323  2.3322 0.7303  0.5757  1.3302  0.8446  0.2098  0.7867  10.971  3.4546 7.4941  3.1341 3.476420       4.664457  
1 1 1 7  33 17 o 18.290  1.6601 3.4978  0.6049  3.9266  0.8734  3.1024  0.8386  19.400  2.2511 17.181  2.4405 2.218407       3.320160  
1 1 1 7  33 18 o 15.791  1.6727 2.5918  0.5145  2.4903  0.6522  2.7592  0.8372  15.466  2.1084 16.116  2.5974 -0.6500320     3.345461  
1 1 1 7  33 19 o 6.5273  2.0032 -0.0283 0.4938  0.2126  0.6383  -0.3872 0.7794  6.8687  2.8446 6.1859  2.8212 0.6827559      4.006361  
1 1 1 7  33 20 o 12.555  2.1334 1.7961  0.5217  1.8017  0.6720  1.7877  0.8278  12.697  2.7249 12.414  3.2834 0.2833853      4.266786  
1 1 1 7  33 21 o 23.990  1.2324 6.0648  0.5711  6.2897  0.7289  5.7072  0.9190  24.710  1.4749 23.270  1.9747 1.440022       2.464708  
1 1 1 7  33 22 o 10.094  2.2768 1.1620  0.5076  0.9817  0.6452  1.4548  0.8222  9.2459  3.0282 10.943  3.4009 -1.696804      4.553695  
1 1 1 7  33 23 o 7.6206  2.1257 0.4404  0.5121  0.8241  0.6630  -0.1276 0.8065  8.6587  3.0596 6.5825  2.9519 2.076189       4.251450  
1 1 1 7  33 24 f 23.517  1.2943 6.0268  0.5823  6.4944  0.7449  5.2918  0.9339  24.957  1.4923 22.076  2.1152 2.880442       2.588674  
1 1 1 7  33 25 o 9.6418  2.4332 1.0022  0.5713  0.6844  0.6986  1.6439  0.9928  8.1109  3.0938 11.173  3.7563 -3.061693      4.866376  
1 1 1 7  33 26 o 10.729  2.4770 1.4952  0.5877  1.3764  0.7199  1.7325  1.0172  10.352  3.1755 11.106  3.8024 -0.7537832     4.953962  
1 1 1 7  33 27 o 9.2021  2.4836 0.7886  0.5859  0.3718  0.6826  1.9552  1.1420  6.9916  2.9213 11.413  4.0172 -4.420955      4.967147  
1 1 1 7  33 28 o 13.337  2.4609 2.5700  0.6545  2.7069  0.7944  2.2808  1.1547  14.746  2.7949 11.927  4.0511 2.818813       4.921700  
1 1 1 7  33 29 o 13.158  2.6886 2.6389  0.7359  2.5474  0.9359  2.7870  1.1911  13.346  3.4733 12.970  4.1048 0.3758497      5.377118  
1 1 1 7  34 0  o 52.548  1.0930 27.719  1.1476  27.719  1.1476  27.719  1.1476  52.548  1.0930 52.548  1.0930 -0.000000      0.000000  
1 1 1 7  34 1  o 37.393  0.8776 14.080  0.6548  12.878  0.9185  15.322  0.9338  35.761  1.2843 39.025  1.1964 -3.263851      1.755185  
1 1 1 7  34 2  o 28.967  1.0315 8.4663  0.5976  8.5795  0.8517  8.3566  0.8386  29.157  1.4605 28.777  1.4571 0.3806362      2.063033  
1 1 1 7  34 3  o 7.7765  2.1712 0.3786  0.4988  0.4381  0.7111  0.3209  0.6999  7.9665  3.1014 7.5864  3.0394 0.3800678      4.342435  
1 1 1 7  34 4  o 12.147  2.1275 1.5915  0.5212  1.2042  0.7310  1.9918  0.7432  10.653  3.1862 13.641  2.8201 -2.988210      4.254988  
1 1 1 7  34 5  o 45.305  0.8116 20.639  0.7353  20.177  1.0284  21.123  1.0517  44.786  1.1482 45.824  1.1475 -1.037903      1.623285  
1 1 1 7  34 6  o 40.017  0.8589 16.123  0.6874  16.212  0.9768  16.035  0.9676  40.127  1.2171 39.908  1.2123 0.2189789      1.717883  
1 1 1 7  34 7  o 34.248  0.9320 11.829  0.6369  10.772  0.8909  12.933  0.9107  32.674  1.3634 35.823  1.2712 -3.148975      1.864068  
1 1 1 7  34 8  o 10.254  2.0649 1.0038  0.5164  1.9353  0.7408  0.1232  0.7203  13.394  2.8505 7.1145  2.9882 6.279712       4.129759  
1 1 1 7  34 9  f 35.105  0.9245 12.442  0.6490  12.547  0.9275  12.341  0.9085  35.248  1.3156 34.962  1.2993 0.2853775      1.849050  
1 1 1 7  34 10 o 6.7631  2.0370 -0.0752 0.5104  -0.5750 0.7282  0.4072  0.7155  5.7100  2.6518 7.8162  3.0928 -2.106196      4.074016  
1 1 1 7  34 11 o 10.936  2.1867 1.3151  0.5194  1.7395  0.7224  0.8610  0.7472  12.577  2.9246 9.2958  3.2517 3.281429       4.373464  
1 1 1 7  34 12 o 13.400  2.0643 2.0015  0.5472  2.3822  0.7377  1.5357  0.8160  15.088  2.4449 11.713  3.3269 3.374481       4.128623  
1 1 1 7  34 13 o 21.072  1.3153 4.5639  0.5538  4.3191  0.7772  4.8164  0.7894  20.487  1.8969 21.657  1.8225 -1.170795      2.630546  
1 1 1 7  34 14 o 41.184  0.8525 17.164  0.7018  16.962  0.9748  17.382  1.0112  40.938  1.1906 41.430  1.2204 -0.4918556     1.705015  
1 1 1 7  34 15 o 27.624  1.2079 7.8453  0.6662  7.3948  0.9481  8.2846  0.9363  26.814  1.7678 28.434  1.6465 -1.619682      2.415813  
1 1 1 7  34 16 o 16.293  1.9276 2.8705  0.6068  3.4687  0.8849  2.3393  0.8338  18.113  2.4426 14.472  2.9828 3.641938       3.855286  
1 1 1 7  34 17 o 26.786  1.1271 7.3660  0.6035  7.4361  0.8431  7.2924  0.8643  26.929  1.5655 26.643  1.6221 0.2857609      2.254276  
1 1 1 7  34 18 o 21.040  1.3531 4.6100  0.5538  4.5682  0.7053  4.6773  0.8943  21.019  1.6779 21.061  2.1231 -0.4202843E-01 2.706110  
1 1 1 7  34 19 o 21.861  1.3365 5.1427  0.5607  5.5292  0.7187  4.5416  0.8963  23.110  1.5549 20.612  2.1742 2.498022       2.673008  
1 1 1 7  34 20 o 10.514  2.2515 1.2275  0.5119  0.8770  0.6493  1.8033  0.8322  8.8513  3.0374 12.178  3.3245 -3.326242      4.503091  
1 1 1 7  34 21 f 12.740  2.0948 1.9598  0.5212  2.1803  0.6773  1.6397  0.8161  13.901  2.5298 11.579  3.3395 2.321791       4.189556  
1 1 1 7  34 22 o 7.9193  2.2218 0.5819  0.5144  0.5458  0.6591  0.6383  0.8227  7.6156  2.9814 8.2229  3.2948 -0.6072946     4.443514  
1 1 1 7  34 23 o 20.392  1.6865 4.7372  0.6403  5.0335  0.7954  4.1916  1.0793  21.741  1.8294 19.043  2.8337 2.697390       3.372909  
1 1 1 7  34 24 o 9.9797  2.3578 1.3192  0.5776  1.5832  0.7172  0.8322  0.9741  11.199  3.0992 8.7605  3.5541 2.438463       4.715589  
1 1 1 7  34 25 f 8.4788  2.2416 0.8682  0.5587  1.2282  0.6711  0.0555  1.0082  9.7698  3.0800 7.1878  3.2579 2.582037       4.483293  
1 1 1 7  34 26 o 17.851  2.1221 4.1463  0.6626  4.5116  0.8109  3.4126  1.1492  20.160  2.0113 15.542  3.7374 4.617314       4.244262  
1 1 1 7  34 27 o 12.947  2.5569 2.3231  0.6510  2.0490  0.7853  2.9254  1.1641  12.299  3.1727 13.595  4.0106 -1.295526      5.113812  
1 1 1 7  34 28 o 7.6212  2.3389 0.6073  0.6634  0.7868  0.8071  0.2335  1.1648  7.8981  3.2246 7.3443  3.3888 0.5538344      4.677877  
1 1 1 7  35 0  o 5.7179  3.4597 0.3686  0.7120  0.3686  0.7120  0.3686  0.7120  5.7179  3.4597 5.7179  3.4597 0.000000       0.000000  
1 1 1 7  35 1  o 44.091  0.8112 19.599  0.7153  20.046  1.0158  19.160  1.0073  44.592  1.1390 43.591  1.1554 1.001442       1.622421  
1 1 1 7  35 2  o 11.073  2.1506 1.3360  0.5075  1.7681  0.7142  0.8956  0.7211  12.735  2.8726 9.4108  3.2014 3.324093       4.301234  
1 1 1 7  35 3  o 7.2459  2.0796 0.1409  0.5015  0.6390  0.7086  -0.3590 0.7099  8.5037  3.1460 5.9882  2.7207 2.515489       4.159214  
1 1 1 7  35 4  o 24.093  1.1556 5.9100  0.5568  5.8645  0.7853  5.9560  0.7896  23.999  1.6362 24.187  1.6322 -0.1876774     2.311108  
1 1 1 7  35 5  o 31.826  0.9623 10.255  0.6120  10.892  0.8780  9.6519  0.8534  32.795  1.3386 30.858  1.3829 1.936956       1.924594  
1 1 1 7  35 6  o 39.561  0.8561 15.822  0.6773  15.614  0.9548  16.032  0.9611  39.298  1.2148 39.824  1.2067 -0.5256233     1.712231  
1 1 1 7  35 7  o 11.254  2.1195 1.3751  0.5135  0.7686  0.7125  2.0309  0.7409  8.8907  3.1687 13.618  2.8157 -4.727304      4.239006  
1 1 1 7  35 8  o 24.847  1.1607 6.3142  0.5759  6.6650  0.8107  5.9568  0.8183  25.562  1.5857 24.132  1.6955 1.430038       2.321455  
1 1 1 7  35 9  o 25.733  1.1152 6.7607  0.5728  7.2952  0.8145  6.2377  0.8057  26.758  1.5220 24.709  1.6304 2.049131       2.230392  
1 1 1 7  35 10 o 22.899  1.2029 5.3763  0.5501  5.7187  0.7795  5.0367  0.7764  23.642  1.6486 22.156  1.7522 1.486769       2.405785  
1 1 1 7  35 11 o 27.353  1.0867 7.6559  0.5927  8.3061  0.8366  7.0006  0.8398  28.548  1.4652 26.159  1.6052 2.388676       2.173369  
1 1 1 7  35 12 o 14.728  1.8592 2.3628  0.5291  1.9177  0.7502  2.8035  0.7464  13.105  2.9355 16.351  2.2824 -3.246058      3.718361  
1 1 1 7  35 13 o 19.024  1.5126 3.7369  0.5718  3.2296  0.7666  4.3730  0.8583  17.569  2.1817 20.479  2.0957 -2.909769      3.025147  
1 1 1 7  35 14 o 7.5722  2.2353 0.2117  0.5805  -0.1734 0.8509  0.5470  0.7941  6.8508  3.0531 8.2936  3.2656 -1.442834      4.470515  
1 1 1 7  35 15 o 8.3277  2.0822 0.0868  0.5449  1.6067  0.8472  -0.9858 0.7116  11.707  3.4111 4.9480  2.3890 6.759416       4.164460  
1 1 1 7  35 16 o 20.364  1.4015 4.3715  0.5625  5.3662  0.8168  3.4743  0.7757  22.659  1.8024 18.069  2.1465 4.589306       2.802903  
1 1 1 7  35 17 o 19.781  1.4345 4.1600  0.5670  3.9236  0.7911  4.4096  0.8131  19.184  2.0619 20.378  1.9950 -1.193890      2.869021  
1 1 1 7  35 18 o 36.998  0.9942 14.100  0.7316  13.983  0.9832  14.246  1.0952  36.883  1.3329 37.114  1.4755 -0.2307129     1.988385  
1 1 1 7  35 19 o 12.979  2.0966 2.0372  0.5227  2.1757  0.6631  1.8100  0.8494  13.881  2.4776 12.077  3.3829 1.803631       4.193151  
1 1 1 7  35 20 o 14.659  1.9163 2.4433  0.5335  2.3224  0.6746  2.6452  0.8718  14.499  2.3262 14.818  3.0460 -0.3189688     3.832668  
1 1 1 7  35 21 f 18.083  1.8560 3.8003  0.6068  3.9640  0.7507  3.4917  1.0306  19.204  1.9545 16.963  3.1558 2.241095       3.712009  
1 1 1 7  35 22 o 14.253  2.2134 2.7540  0.6052  3.2071  0.7432  1.8623  1.0426  17.002  2.1856 11.504  3.8495 5.498044       4.426709  
1 1 1 7  35 23 o 9.3152  2.4188 1.0881  0.5618  1.0027  0.6752  1.2803  1.0130  8.9238  3.0940 9.7065  3.7188 -0.7826462     4.837583  
1 1 1 7  35 24 o 15.982  2.2007 3.1973  0.6457  3.1243  0.7864  3.3483  1.1314  16.472  2.3871 15.492  3.6977 0.9803505      4.401301  
1 1 1 7  35 25 o 14.949  2.3300 3.0638  0.6512  3.1453  0.7897  2.8905  1.1511  16.326  2.4185 13.572  3.9832 2.753939       4.659912  
1 1 1 7  35 26 o 5.8383  1.9701 -0.5183 0.6364  -0.5583 0.8837  -0.4752 0.9172  5.7390  2.7441 5.9376  2.8276 -0.1986065     3.940176  
1 1 1 7  36 0  f 27.996  1.4998 7.9786  0.8347  7.9786  0.8347  7.9786  0.8347  27.996  1.4998 27.996  1.4998 0.000000       0.000000  
1 1 1 7  36 1  o 32.072  0.9701 10.448  0.6222  10.629  0.8874  10.272  0.8727  32.346  1.3717 31.798  1.3723 0.5479622      1.940259  
1 1 1 7  36 2  o 16.682  1.5900 2.9022  0.5304  2.8843  0.7416  2.9210  0.7588  16.635  2.2292 16.728  2.2679 -0.9366798E-01 3.180032  
1 1 1 7  36 3  o 17.403  1.5355 3.1529  0.5341  3.0332  0.7560  3.2723  0.7547  17.059  2.2158 17.747  2.1263 -0.6880817     3.070990  
1 1 1 7  36 4  o 22.049  1.2731 5.0076  0.5601  5.3938  0.7913  4.6201  0.7927  22.927  1.7258 21.171  1.8722 1.755608       2.546259  
1 1 1 7  36 5  o 30.604  1.0005 9.5317  0.6122  9.8568  0.8727  9.2168  0.8590  31.123  1.4021 30.086  1.4275 1.036787       2.000938  
1 1 1 7  36 6  o 7.2649  2.1000 0.2451  0.4946  0.5119  0.6983  -0.0235 0.7007  7.9661  3.0790 6.5637  2.8564 1.402359       4.199941  
1 1 1 7  36 7  o 18.174  1.4705 3.4422  0.5319  3.0442  0.7474  3.8505  0.7571  17.069  2.1895 19.278  1.9636 -2.209225      2.941020  
1 1 1 7  36 8  o 18.636  1.4720 3.6134  0.5417  4.4005  0.7875  2.9064  0.7463  20.620  1.9095 16.652  2.2408 3.967932       2.944021  
1 1 1 7  36 9  o 14.379  1.8708 2.2794  0.5182  1.6864  0.7341  2.8684  0.7316  12.218  3.0180 16.540  2.2115 -4.321875      3.741560  
1 1 1 7  36 10 o 25.927  1.1221 6.8913  0.5812  7.3600  0.8357  6.4522  0.8088  26.791  1.5597 25.062  1.6136 1.728485       2.244143  
1 1 1 7  36 11 f 12.565  2.0738 1.7889  0.5216  1.2439  0.7213  2.3867  0.7554  10.449  3.1730 14.682  2.6711 -4.233538      4.147641  
1 1 1 7  36 12 o 30.814  1.1651 9.8411  0.7168  9.2798  1.0201  10.388  1.0073  29.908  1.7054 31.720  1.5878 -1.812302      2.330147  
1 1 1 7  36 13 o 18.843  1.6894 3.8293  0.6277  4.7137  0.9188  3.0555  0.8595  20.992  2.1885 16.693  2.5743 4.298342       3.378822  
1 1 1 7  36 14 o 22.174  1.2843 5.1768  0.5678  4.7099  0.8002  5.6505  0.8059  21.117  1.8946 23.230  1.7346 -2.112909      2.568692  
1 1 1 7  36 15 o 6.2005  1.9664 -0.1717 0.5104  0.0436  0.7195  -0.3898 0.7241  6.6078  2.8850 5.7932  2.6727 0.8146429      3.932724  
1 1 1 7  36 16 o 17.899  1.5300 3.4521  0.5475  3.5902  0.7824  3.3195  0.7664  18.263  2.1420 17.535  2.1852 0.7273674      3.059958  
1 1 1 7  36 17 o 20.182  1.4092 4.3809  0.5687  4.2763  0.8019  4.4868  0.8066  19.925  2.0122 20.438  1.9734 -0.5124702     2.818415  
1 1 1 7  36 18 o 7.4842  2.1323 0.3550  0.5251  0.8804  0.7390  -0.1806 0.7462  8.8024  3.2182 6.1660  2.7982 2.636345       4.264612  
1 1 1 7  36 19 o 8.8425  2.2025 0.8853  0.5651  1.4390  0.6985  -0.1637 0.9613  10.778  3.0836 6.9072  3.1456 3.870574       4.404914  
1 1 1 7  36 20 o 8.5445  2.2968 0.8543  0.5779  1.1892  0.7172  0.2343  0.9759  9.6270  3.1928 7.4619  3.3027 2.165097       4.593655  
1 1 1 7  36 21 o 5.2855  1.8236 -0.9121 0.5529  -0.8916 0.6553  -0.9627 1.0303  4.6079  2.2402 5.9632  2.8780 -1.355312      3.647148  
1 1 1 7  36 22 o 6.8759  2.1561 0.1682  0.5894  0.4083  0.7100  -0.3641 1.0571  7.0905  2.9720 6.6613  3.1244 0.4291401      4.312149  
1 1 1 7  36 23 o 10.467  2.5631 1.5956  0.6257  1.5186  0.7462  1.7779  1.1482  10.463  3.2376 10.471  3.9744 -0.7794380E-02 5.126139  
1 1 1 7  36 24 o 15.544  2.0593 3.1553  0.6085  3.3394  0.7911  2.8885  0.9521  16.781  2.3571 14.308  3.3775 2.473026       4.118685  
1 1 1 7  37 0  o 25.390  1.6227 6.6123  0.8171  6.6123  0.8171  6.6123  0.8171  25.390  1.6227 25.390  1.6227 0.000000       0.000000  
1 1 1 7  37 1  o 34.385  0.9213 12.032  0.6331  11.449  0.8887  12.632  0.9023  33.529  1.3253 35.240  1.2802 -1.711555      1.842594  
1 1 1 7  37 2  o 17.567  1.4960 3.2426  0.5225  3.6400  0.7397  2.8469  0.7380  18.695  1.9783 16.439  2.2447 2.255590       2.992058  
1 1 1 7  37 3  o 33.490  0.9382 11.413  0.6273  10.484  0.8708  12.414  0.9044  32.061  1.3580 34.919  1.2949 -2.858162      1.876435  
1 1 1 7  37 4  o 10.984  2.1925 1.3761  0.5070  1.1476  0.7138  1.6087  0.7203  10.096  3.1752 11.873  3.0242 -1.777157      4.384918  
1 1 1 7  37 5  o 11.523  2.1682 1.5247  0.5085  1.5146  0.7117  1.5353  0.7268  11.491  3.0466 11.555  3.0858 -0.6447315E-01 4.336368  
1 1 1 7  37 6  o 18.107  1.4974 3.4641  0.5367  4.0926  0.7716  2.8750  0.7470  19.772  1.9512 16.441  2.2718 3.330631       2.994717  
1 1 1 7  37 7  o 9.9149  2.2657 1.1233  0.5130  1.2174  0.7276  1.0302  0.7234  10.257  3.2017 9.5729  3.2066 0.6840029      4.531362  
1 1 1 7  37 8  o 8.0687  2.2085 0.5884  0.5084  0.4926  0.7259  0.6806  0.7123  7.8030  3.1065 8.3343  3.1399 -0.5313220     4.416922  
1 1 1 7  37 9  o 19.903  1.4006 4.2028  0.5564  3.9385  0.7903  4.4627  0.7835  19.240  2.0538 20.567  1.9049 -1.326920      2.801166  
1 1 1 7  37 10 o 6.7792  2.1229 -0.0405 0.5723  -0.2114 0.8220  0.1203  0.7974  6.5023  2.9447 7.0560  3.0585 -0.5536180     4.245708  
1 1 1 7  37 11 o 7.1597  2.1946 0.1214  0.5790  0.2557  0.8553  0.0078  0.7867  7.5332  3.2139 6.7863  2.9893 0.7468877      4.389202  
1 1 1 7  37 12 o 23.447  1.3278 5.6805  0.6155  6.7361  0.9624  4.9499  0.8006  25.230  1.9073 21.664  1.8478 3.565636       2.655616  
1 1 1 7  37 13 o 16.604  1.6990 3.0809  0.5420  2.5208  0.7652  3.6447  0.7677  14.810  2.6821 18.398  2.0864 -3.587970      3.398026  
1 1 1 7  37 14 o 13.701  2.0388 2.2316  0.5409  2.1172  0.7667  2.3450  0.7632  13.279  2.9629 14.123  2.8014 -0.8440866     4.077570  
1 1 1 7  37 15 o 21.340  1.3356 4.8632  0.5685  4.4111  0.7926  5.3421  0.8157  20.270  1.9551 22.409  1.8201 -2.139481      2.671209  
1 1 1 7  37 16 o 15.330  1.9682 2.8114  0.5761  2.1524  0.8436  3.3875  0.7887  13.129  3.2303 17.531  2.2494 -4.401866      3.936308  
1 1 1 7  37 17 o 5.9800  1.9700 -0.4067 0.5791  -0.5056 0.8134  -0.3051 0.8246  5.8085  2.7273 6.1515  2.8434 -0.3430095     3.939911  
1 1 1 7  37 18 o 5.8742  1.9467 -0.4384 0.5786  -0.5403 0.8049  -0.3294 0.8323  5.6742  2.6779 6.0741  2.8263 -0.3999391     3.893496  
1 1 1 7  37 19 o 9.0473  2.3794 1.0798  0.6023  1.3431  0.6632  -0.1596 1.4387  10.255  3.0277 7.8399  3.6714 2.414881       4.758768  
1 1 1 7  37 20 o 9.6079  2.4959 1.2792  0.6074  1.2520  0.7321  1.3393  1.0882  9.6125  3.2257 9.6033  3.8097 0.9239197E-02  4.991856  
1 1 1 7  37 21 o 5.6515  1.9357 -0.7705 0.5988  -0.9226 0.7173  -0.4206 1.0878  4.7641  2.3223 6.5390  3.0975 -1.774926      3.871401  
1 1 1 7  37 22 f 6.9996  2.1561 0.3846  0.5677  0.5172  0.7337  0.1869  0.8959  7.1785  3.0156 6.8206  3.0824 0.3579230      4.312212  
1 1 1 7  38 0  o 5.2713  3.2890 0.2894  0.6866  0.2894  0.6866  0.2894  0.6866  5.2713  3.2890 5.2713  3.2890 0.000000       0.000000  
1 1 1 7  38 1  o 11.430  2.1392 1.5509  0.5044  1.2201  0.7136  1.8811  0.7130  10.148  3.1713 12.712  2.8720 -2.564176      4.278475  
1 1 1 7  38 2  o 8.0530  2.1474 0.5956  0.4913  0.2373  0.7020  0.9395  0.6878  6.9957  2.9448 9.1103  3.1262 -2.114602      4.294801  
1 1 1 7  38 3  o 7.9319  2.1689 0.5614  0.4980  0.3247  0.7064  0.7952  0.7022  7.2358  2.9943 8.6281  3.1386 -1.392342      4.337808  
1 1 1 7  38 4  o 17.622  1.5467 3.3438  0.5365  4.0960  0.7746  2.6504  0.7437  19.647  1.9713 15.598  2.3840 4.049181       3.093403  
1 1 1 7  38 5  o 29.122  1.0380 8.7643  0.6044  8.9517  0.8670  8.5871  0.8430  29.421  1.4735 28.823  1.4624 0.5982037      2.075962  
1 1 1 7  38 6  o 8.9124  2.2499 0.8757  0.5081  0.8553  0.7266  0.8951  0.7107  8.8566  3.1956 8.9682  3.1679 -0.1116467     4.499729  
1 1 1 7  38 7  o 10.407  2.2805 1.3010  0.5233  1.3248  0.7443  1.2778  0.7358  10.491  3.2309 10.322  3.2192 0.1693001      4.560916  
1 1 1 7  38 8  o 6.9670  2.1708 0.0448  0.5895  -0.0062 0.8574  0.0905  0.8118  6.9484  3.0830 6.9856  3.0570 -0.3721142E-01 4.341658  
1 1 1 7  38 9  o 21.121  1.5540 4.8649  0.6553  4.8620  0.9531  4.8675  0.9025  21.062  2.2626 21.180  2.1307 -0.1171894     3.107937  
1 1 1 7  38 10 o 15.351  2.2003 2.9477  0.6241  2.4609  1.0652  3.2021  0.7701  13.628  3.7789 17.074  2.2552 -3.446153      4.400681  
1 1 1 7  38 11 o 21.332  1.3234 4.8790  0.5597  4.1828  0.7916  5.5750  0.7915  19.701  2.0090 22.964  1.7233 -3.263340      2.646893  
1 1 1 7  38 12 o 8.4677  2.2217 0.7471  0.5225  0.3548  0.7384  1.1403  0.7393  7.2757  3.0392 9.6598  3.2415 -2.384135      4.443415  
1 1 1 7  38 13 o 24.723  1.2765 6.6056  0.6217  5.9946  0.9324  7.0947  0.8342  23.517  1.9823 25.929  1.6087 -2.411943      2.552905  
1 1 1 7  38 14 o 10.002  2.4475 1.3261  0.5990  1.4380  0.8447  1.2130  0.8495  10.363  3.4650 9.6411  3.4577 0.7219858      4.895088  
1 1 1 7  38 15 o 12.212  2.3125 1.9835  0.5966  2.5517  0.8475  1.4254  0.8399  14.182  3.0745 10.242  3.4550 3.940395       4.624922  
1 1 1 7  38 16 o 17.802  1.9954 3.7582  0.6540  3.6263  0.8046  4.0154  1.1230  17.942  2.2422 17.663  3.3015 0.2787876      3.990892  
1 1 1 7  38 17 o 6.4411  2.0817 -0.0912 0.6003  -0.2066 0.8435  0.0272  0.8547  6.2343  2.8794 6.6480  3.0071 -0.4136786     4.163380  
1 1 1 7  38 18 f 10.136  2.4010 1.4332  0.6191  0.7660  0.8698  2.1184  0.8815  8.0917  3.3328 12.181  3.4572 -4.089309      4.802095  
1 1 1 7  38 19 o 5.8553  1.9498 -0.3898 0.5903  -0.6065 0.8242  -0.1616 0.8458  5.5171  2.6409 6.1936  2.8693 -0.6765132     3.899599  
1 1 1 7  38 20 o 8.6061  2.3176 1.0748  0.5707  1.2783  0.7269  0.7477  0.9215  9.3725  3.2140 7.8398  3.3401 1.532656       4.635284  
1 1 1 7  39 0  o 6.7496  3.6758 0.7632  0.6924  0.7632  0.6924  0.7632  0.6924  6.7496  3.6758 6.7496  3.6758 -0.000000      0.000000  
1 1 1 7  39 1  o 7.4994  2.1233 0.4680  0.4897  0.2710  0.6866  0.6720  0.6987  6.9203  2.9126 8.0786  3.0904 -1.158286      4.246644  
1 1 1 7  39 2  o 6.6241  2.0082 0.0981  0.4893  0.4478  0.7054  -0.2264 0.6794  7.4388  3.0221 5.8094  2.6453 1.629431       4.016313  
1 1 1 7  39 3  o 5.0250  1.7324 -1.1637 0.5624  -1.1363 0.8338  -1.1865 0.7616  5.2065  2.5299 4.8435  2.3672 0.3629780      3.464709  
1 1 1 7  39 4  f 7.0972  2.0514 0.2020  0.4985  0.8152  0.7222  -0.3560 0.6889  8.5736  3.1751 5.6209  2.5984 2.952736       4.102758  
1 1 1 7  39 5  o 9.0248  2.3998 0.9185  0.5920  1.0769  0.8349  0.7583  0.8396  9.4869  3.4252 8.5626  3.3622 0.9243793      4.799616  
1 1 1 7  39 6  o 23.444  1.4740 5.9514  0.6871  6.8151  0.9948  5.1633  0.9502  25.160  1.9770 21.727  2.1867 3.432240       2.947953  
1 1 1 7  39 7  o 12.828  2.3239 2.0925  0.6091  1.6626  0.8730  2.5002  0.8502  11.324  3.5014 14.332  3.0565 -3.007122      4.647760  
1 1 1 7  39 8  o 18.606  1.6412 3.8524  0.6015  3.9064  0.9336  3.8140  0.7866  18.548  2.5166 18.663  2.1074 -0.1150208     3.282449  
1 1 1 7  39 9  o 25.063  1.2978 6.7934  0.6438  6.5865  0.9718  6.9552  0.8594  24.577  1.9771 25.550  1.6818 -0.9730110     2.595658  
1 1 1 7  39 10 o 9.9838  2.4256 1.3317  0.5914  1.1169  0.8516  1.5317  0.8218  9.3037  3.4474 10.664  3.4132 -1.360071      4.851221  
1 1 1 7  39 11 o 8.0298  2.1968 0.4338  0.5806  1.4501  0.8461  -0.4707 0.7982  10.316  3.4678 5.7436  2.6978 4.572372       4.393568  
1 1 1 7  39 12 o 12.653  3.3209 2.1144  0.8510  2.1144  0.8510  ?       ?       12.653  3.3209 ?       ?      ?              ?         
1 1 1 7  39 13 o 19.938  1.7841 4.7535  0.6649  5.0950  0.8351  4.1621  1.0990  21.529  1.9394 18.346  2.9952 3.183558       3.568289  
1 1 1 7  39 14 o 8.0440  2.3176 0.6716  0.6080  0.2284  0.8463  1.1442  0.8740  6.9487  3.0755 9.1394  3.4679 -2.190733      4.635239  
1 1 1 7  39 15 o 6.3135  2.0567 -0.1238 0.6027  0.0037  0.8441  -0.2563 0.8608  6.4933  2.9545 6.1338  2.8619 0.3595424      4.113348  
1 1 1 7  39 16 o 8.3275  2.3579 0.8792  0.6064  0.5966  0.8581  1.1612  0.8572  7.6154  3.2331 9.0396  3.4332 -1.424231      4.715890  
1 1 1 7  39 17 o 9.6385  2.4012 1.4048  0.5775  1.3129  0.8799  1.4744  0.7654  9.2745  3.4907 10.002  3.2982 -0.7278328     4.802375  
1 1 1 7  40 0  o 4.9725  3.2838 0.0933  0.8095  0.0933  0.8095  0.0933  0.8095  4.9725  3.2838 4.9725  3.2838 -0.000000      0.000000  
1 1 1 7  40 1  o 9.7615  2.3037 1.2505  0.5600  0.7466  0.8273  1.6767  0.7608  8.2289  3.3013 11.294  3.2139 -3.065260      4.607348  
1 1 1 7  40 2  o 25.057  1.5719 6.9022  0.7738  8.0244  1.2432  6.1925  0.9886  26.521  2.3437 23.592  2.0953 2.928936       3.143766  
1 1 1 7  40 3  o 21.182  1.7547 5.1995  0.7357  5.1521  1.1139  5.2361  0.9798  20.870  2.6686 21.494  2.2791 -0.6238384     3.509394  
1 1 1 7  40 4  o 6.8552  2.2789 -0.4780 0.8174  -0.0131 1.0477  -1.2012 1.3067  7.1822  3.2744 6.5282  3.1706 0.6540022      4.557857  
1 1 1 7  40 5  o 13.705  2.9239 2.7381  0.8425  2.3952  1.0536  3.3463  1.4030  12.923  3.8165 14.486  4.4308 -1.562943      5.847835  
1 1 1 7  40 6  o 7.0257  2.2163 0.1268  0.6292  0.2237  0.8216  -0.0106 0.9783  7.0264  3.0752 7.0251  3.1923 0.1271248E-02  4.432559  
1 1 1 7  40 7  o 20.298  1.7909 4.8326  0.7129  5.1184  0.9466  4.4582  1.0835  21.329  2.2191 19.267  2.8117 2.061115       3.581899  
1 1 1 7  40 8  o 13.949  2.5912 2.7393  0.7371  3.0569  1.0450  2.4249  1.0399  14.957  3.5431 12.941  3.7819 2.015695       5.182309  
1 1 1 7  40 9  o 7.6723  2.3260 0.5036  0.6365  0.3453  0.8589  0.6964  0.9479  7.2315  3.1547 8.1130  3.4189 -0.8814678     4.651951  
1 1 1 7  40 10 o 12.296  2.3958 2.1329  0.6159  1.8113  0.8789  2.4432  0.8633  11.158  3.5256 13.434  3.2448 -2.275733      4.791499  
1 1 1 7  40 11 o 7.7463  2.2689 0.6075  0.5943  0.9892  0.8317  0.2093  0.8495  8.6274  3.3550 6.8651  3.0554 1.762296       4.537724  
1 1 1 7  40 12 o 7.0735  2.1731 0.1285  0.6551  -1.1841 1.0542  0.9544  0.8362  5.6620  2.7714 8.4850  3.3479 -2.822915      4.346135  
1 1 1 7  40 13 o 8.2669  2.3137 0.9099  0.5788  0.6509  0.8676  1.1175  0.7770  7.6657  3.2525 8.8681  3.2915 -1.202391      4.627395  
1 1 1 7  41 2  o 8.0059  3.7930 0.0390  1.6317  0.0390  1.6317  ?       ?       8.0059  3.7930 ?       ?      ?              ?         
1 1 1 7  41 3  o 8.5383  2.5695 0.6801  0.8626  1.6932  1.1506  -0.6200 1.3034  10.243  3.9537 6.8333  3.2830 3.409887       5.139047  
1 1 1 7  41 4  o 13.561  2.5427 2.7827  0.7169  2.2729  1.1466  3.1099  0.9185  11.739  4.0356 15.383  3.0943 -3.643886      5.085347  
1 1 1 7  41 5  o 9.9570  2.4114 0.9292  0.6734  2.9391  1.1194  -0.2106 0.8430  13.783  3.8909 6.1314  2.8497 7.651188       4.822855  
1 1 1 7  41 6  o 12.342  2.3333 2.0843  0.5904  2.6873  0.9062  1.6396  0.7781  13.947  3.2968 10.737  3.3029 3.210160       4.666657  
1 1 1 7  41 7  o 7.0147  2.1444 0.3448  0.5757  -0.1323 0.8716  0.7141  0.7668  6.2808  2.9108 7.7487  3.1498 -1.467854      4.288850  
1 1 1 7  41 8  o 20.384  1.5510 4.8076  0.6265  5.2173  0.9654  4.5096  0.8235  20.980  2.3007 19.789  2.0806 1.190748       3.101970  
1 1 1 7  41 9  o 7.9533  2.2358 0.8251  0.5478  0.5024  0.7979  1.1129  0.7534  7.1504  3.0789 8.7561  3.2429 -1.605745      4.471689  
1 1 1 8  0  0  o 560.517 6.2160 3144.07 69.665  3144.07 69.665  3144.07 69.665  560.517 6.2160 560.517 6.2160 0.000000       0.000000  
1 1 1 8  0  1  o 430.631 3.3860 1855.16 29.158  1855.16 29.158  1855.16 29.158  430.631 3.3860 430.631 3.3860 -0.000000      0.000000  
1 1 1 8  0  2  o 233.467 1.8628 545.208 8.6970  545.208 8.6970  545.208 8.6970  233.467 1.8628 233.467 1.8628 -0.000000      0.000000  
1 1 1 8  0  3  o 655.546 5.1393 4300.22 67.371  4300.22 67.371  4300.22 67.371  655.546 5.1393 655.546 5.1393 0.000000       0.000000  
1 1 1 8  0  4  o 428.589 3.3706 1837.60 28.888  1837.60 28.888  1837.60 28.888  428.589 3.3706 428.589 3.3706 -0.000000      0.000000  
1 1 1 8  0  5  o 134.260 1.1224 180.300 3.0133  180.300 3.0133  180.300 3.0133  134.260 1.1224 134.260 1.1224 -0.000000      0.000000  
1 1 1 8  0  6  o 35.165  0.9775 12.395  0.6863  12.395  0.6863  12.395  0.6863  35.165  0.9775 35.165  0.9775 0.000000       0.000000  
1 1 1 8  0  7  o 400.469 3.1524 1604.36 25.245  1604.36 25.245  1604.36 25.245  400.469 3.1524 400.469 3.1524 0.000000       0.000000  
1 1 1 8  0  8  o 55.694  0.7000 31.034  0.7795  31.034  0.7795  31.034  0.7795  55.694  0.7000 55.694  0.7000 -0.000000      0.000000  
1 1 1 8  0  9  o 324.918 2.5726 1056.05 16.715  1056.05 16.715  1056.05 16.715  324.918 2.5726 324.918 2.5726 -0.000000      0.000000  
1 1 1 8  0  10 o 91.923  0.9996 84.531  1.8373  84.531  1.8373  84.531  1.8373  91.923  0.9996 91.923  0.9996 -0.000000      0.000000  
1 1 1 8  0  11 o 47.441  1.0453 22.540  0.9907  22.540  0.9907  22.540  0.9907  47.441  1.0453 47.441  1.0453 0.000000       0.000000  
1 1 1 8  0  12 o 152.998 1.2852 234.142 3.9321  234.142 3.9321  234.142 3.9321  152.998 1.2852 152.998 1.2852 -0.000000      0.000000  
1 1 1 8  0  14 o 165.777 1.5983 274.916 5.2980  274.916 5.2980  274.916 5.2980  165.777 1.5983 165.777 1.5983 -0.000000      0.000000  
1 1 1 8  0  15 o 81.854  0.8779 67.025  1.4369  67.025  1.4369  67.025  1.4369  81.854  0.8779 81.854  0.8779 -0.000000      0.000000  
1 1 1 8  0  16 o 103.262 1.1455 106.676 2.3651  106.676 2.3651  106.676 2.3651  103.262 1.1455 103.262 1.1455 0.000000       0.000000  
1 1 1 8  0  17 o 41.360  1.3485 17.163  1.1129  17.163  1.1129  17.163  1.1129  41.360  1.3485 41.360  1.3485 0.000000       0.000000  
1 1 1 8  0  18 o 68.442  1.2398 46.893  1.6959  46.893  1.6959  46.893  1.6959  68.442  1.2398 68.442  1.2398 0.000000       0.000000  
1 1 1 8  0  19 o 187.623 2.2049 352.270 8.2713  352.270 8.2713  352.270 8.2713  187.623 2.2049 187.623 2.2049 -0.000000      0.000000  
1 1 1 8  0  20 o 129.445 1.3394 167.637 3.4668  167.637 3.4668  167.637 3.4668  129.445 1.3394 129.445 1.3394 0.000000       0.000000  
1 1 1 8  0  21 o 71.143  1.0173 50.648  1.4468  50.648  1.4468  50.648  1.4468  71.143  1.0173 71.143  1.0173 -0.000000      0.000000  
1 1 1 8  0  22 o 16.475  2.0889 2.8444  0.6704  2.8444  0.6704  2.8444  0.6704  16.475  2.0889 16.475  2.0889 0.000000       0.000000  
1 1 1 8  0  23 o 112.440 1.2281 126.500 2.7611  126.500 2.7611  126.500 2.7611  112.440 1.2281 112.440 1.2281 0.000000       0.000000  
1 1 1 8  0  24 o 54.849  0.9067 30.113  0.9940  30.113  0.9940  30.113  0.9940  54.849  0.9067 54.849  0.9067 0.000000       0.000000  
1 1 1 8  0  25 o 71.166  0.9153 50.679  1.3023  50.679  1.3023  50.679  1.3023  71.166  0.9153 71.166  0.9153 -0.000000      0.000000  
1 1 1 8  0  26 o 16.206  2.0554 2.7540  0.6489  2.7540  0.6489  2.7540  0.6489  16.206  2.0554 16.206  2.0554 -0.000000      0.000000  
1 1 1 8  0  27 o 19.816  1.7658 4.0228  0.6893  4.0228  0.6893  4.0228  0.6893  19.816  1.7658 19.816  1.7658 0.000000       0.000000  
1 1 1 8  0  28 o 33.162  1.6156 11.085  1.0661  11.085  1.0661  11.085  1.0661  33.162  1.6156 33.162  1.6156 -0.000000      0.000000  
1 1 1 8  0  29 o 28.091  1.9170 8.0106  1.0669  8.0106  1.0669  8.0106  1.0669  28.091  1.9170 28.091  1.9170 -0.000000      0.000000  
1 1 1 8  0  30 o 111.171 1.3224 123.729 2.9394  123.729 2.9394  123.729 2.9394  111.171 1.3224 111.171 1.3224 0.000000       0.000000  
1 1 1 8  0  32 o 53.215  1.0897 28.369  1.1586  28.369  1.1586  28.369  1.1586  53.215  1.0897 53.215  1.0897 -0.000000      0.000000  
1 1 1 8  0  33 o 33.141  1.4072 11.055  0.9291  11.055  0.9291  11.055  0.9291  33.141  1.4072 33.141  1.4072 0.000000       0.000000  
1 1 1 8  0  34 o 59.894  1.0796 35.934  1.2923  35.934  1.2923  35.934  1.2923  59.894  1.0796 59.894  1.0796 -0.000000      0.000000  
1 1 1 8  0  35 o 68.002  1.0660 46.318  1.4490  46.318  1.4490  46.318  1.4490  68.002  1.0660 68.002  1.0660 0.000000       0.000000  
1 1 1 8  0  36 o 5.8464  3.8528 -0.1074 1.1065  -0.1074 1.1065  -0.1074 1.1065  5.8464  3.8528 5.8464  3.8528 -0.000000      0.000000  
1 1 1 8  0  37 o 39.690  1.4618 15.857  1.1569  15.857  1.1569  15.857  1.1569  39.690  1.4618 39.690  1.4618 0.000000       0.000000  
1 1 1 8  0  38 o 47.156  1.3237 22.355  1.2463  22.355  1.2463  22.355  1.2463  47.156  1.3237 47.156  1.3237 -0.000000      0.000000  
1 1 1 8  0  39 o 29.874  1.5547 9.0431  0.9236  9.0431  0.9236  9.0431  0.9236  29.874  1.5547 29.874  1.5547 -0.000000      0.000000  
1 1 1 8  0  40 o 4.4473  3.0262 -0.3217 0.7833  -0.3217 0.7833  -0.3217 0.7833  4.4473  3.0262 4.4473  3.0262 -0.000000      0.000000  
1 1 1 8  0  41 o 24.503  1.7778 6.1730  0.8620  6.1730  0.8620  6.1730  0.8620  24.503  1.7778 24.503  1.7778 0.000000       0.000000  
1 1 1 8  0  42 o 30.426  1.4992 9.4221  0.9076  9.4221  0.9076  9.4221  0.9076  30.426  1.4992 30.426  1.4992 -0.000000      0.000000  
1 1 1 8  0  43 o 7.6975  3.9782 0.9671  0.7791  0.9671  0.7791  0.9671  0.7791  7.6975  3.9782 7.6975  3.9782 -0.000000      0.000000  
1 1 1 8  0  44 o 8.9858  4.1250 1.3060  0.8054  1.3060  0.8054  1.3060  0.8054  8.9858  4.1250 8.9858  4.1250 -0.000000      0.000000  
1 1 1 8  0  45 o 10.075  4.1332 1.5832  0.8184  1.5832  0.8184  1.5832  0.8184  10.075  4.1332 10.075  4.1332 0.000000       0.000000  
1 1 1 8  0  46 o 8.0144  4.7158 1.2589  1.2585  1.2589  1.2585  1.2589  1.2585  8.0144  4.7158 8.0144  4.7158 0.000000       0.000000  
1 1 1 8  0  47 o 19.420  2.3144 4.2118  0.8775  4.2118  0.8775  4.2118  0.8775  19.420  2.3144 19.420  2.3144 0.000000       0.000000  
1 1 1 8  0  48 o 10.916  4.1029 1.9184  0.8339  1.9184  0.8339  1.9184  0.8339  10.916  4.1029 10.916  4.1029 0.000000       0.000000  
1 1 1 8  1  0  o 385.441 3.0340 1486.18 23.386  1486.18 23.386  1486.18 23.386  385.441 3.0340 385.441 3.0340 0.000000       0.000000  
1 1 1 8  1  1  o 124.244 0.7397 154.370 1.8379  153.995 2.5905  154.749 2.6081  124.092 1.0438 124.396 1.0483 -0.3032684     1.479328  
1 1 1 8  1  2  o 131.070 0.8403 171.620 2.1740  170.686 2.8500  172.920 3.3622  130.644 1.0907 131.495 1.2784 -0.8507996     1.680505  
1 1 1 8  1  3  o 399.507 2.2227 1596.04 17.752  1615.66 25.538  1577.70 24.695  401.880 3.1773 397.134 3.1091 4.746185       4.445425  
1 1 1 8  1  4  o 542.194 3.0083 2941.60 32.621  2948.64 46.297  2934.65 45.972  542.838 4.2643 541.550 4.2444 1.287842       6.016622  
1 1 1 8  1  5  o 187.980 1.0736 353.389 4.0363  354.465 5.7286  352.329 5.6879  188.265 1.5214 187.696 1.5152 0.5681763      2.147213  
1 1 1 8  1  6  o 221.592 1.2548 490.994 5.5600  486.784 7.7699  495.413 7.9596  220.619 1.7609 222.566 1.7881 -1.946503      2.509656  
1 1 1 8  1  7  o 383.666 2.1384 1471.64 16.398  1495.22 23.698  1449.98 22.714  386.611 3.0648 380.721 2.9830 5.890350       4.276805  
1 1 1 8  1  8  o 422.126 2.3491 1782.53 19.831  1792.81 28.270  1772.56 27.825  423.323 3.3391 420.928 3.3052 2.395386       4.698253  
1 1 1 8  1  9  o 196.345 1.2160 385.241 4.7169  383.528 6.1984  387.598 7.2706  195.829 1.5826 196.862 1.8466 -1.032776      2.432001  
1 1 1 8  1  10 o 179.731 1.0396 323.000 3.7362  325.948 5.3478  320.188 5.2221  180.532 1.4811 178.930 1.4593 1.602097       2.079223  
1 1 1 8  1  11 o 68.866  0.6721 47.332  0.8698  47.152  1.0606  47.702  1.5197  68.666  0.7723 69.065  1.1002 -0.3988419     1.344200  
1 1 1 8  1  12 o 209.990 1.3899 440.955 5.8362  437.031 8.1545  445.076 8.3564  209.032 1.9505 210.947 1.9807 -1.914673      2.779880  
1 1 1 8  1  13 o 378.086 3.4498 1432.99 22.639  1434.63 26.179  1428.13 45.085  378.640 3.4570 377.532 5.9710 1.107391       6.899563  
1 1 1 8  1  14 o 117.799 0.9294 137.821 2.0357  136.208 2.4543  141.378 3.6446  116.704 1.0515 118.894 1.5327 -2.189865      1.858715  
1 1 1 8  1  15 o 269.270 1.5811 723.177 8.1939  717.588 10.255  733.041 13.626  267.847 1.9144 270.692 2.5168 -2.845367      3.162179  
1 1 1 8  1  16 o 94.863  0.7624 89.977  1.4462  89.042  2.0208  90.959  2.0704  94.358  1.0708 95.368  1.0855 -1.009857      1.524781  
1 1 1 8  1  17 o 132.636 0.8964 175.573 2.3415  173.823 3.0486  178.090 3.6565  131.833 1.1562 133.438 1.3701 -1.604736      1.792799  
1 1 1 8  1  18 o 232.646 1.6374 540.755 7.1583  539.214 8.7318  543.915 12.500  232.165 1.8805 233.128 2.6809 -0.9633026     3.274703  
1 1 1 8  1  19 o 92.054  0.8221 85.335  1.4441  82.787  2.4208  86.742  1.7992  90.978  1.3304 93.130  0.9660 -2.152657      1.644126  
1 1 1 8  1  20 o 232.661 1.4472 540.667 6.6454  547.585 10.297  535.730 8.6997  233.923 2.2009 231.399 1.8798 2.523895       2.894441  
1 1 1 8  1  21 o 239.515 1.3760 574.035 6.5912  576.116 9.3595  571.988 9.2838  239.945 1.9503 239.085 1.9415 0.8605042      2.751975  
1 1 1 8  1  22 o 214.889 1.2496 461.979 5.3692  457.487 7.4952  466.714 7.6952  213.818 1.7527 215.961 1.7816 -2.143219      2.499223  
1 1 1 8  1  23 o 58.450  0.6356 34.171  0.7430  34.423  1.0536  33.922  1.0479  58.664  0.8980 58.236  0.8997 0.4280472      1.271158  
1 1 1 8  1  24 o 53.241  0.7051 28.528  0.7434  26.983  1.1155  29.762  0.9970  51.935  1.0739 54.547  0.9139 -2.612309      1.410145  
1 1 1 8  1  25 o 82.568  0.6736 68.191  1.1124  67.243  1.5644  69.160  1.5820  81.988  0.9540 83.148  0.9513 -1.160667      1.347280  
1 1 1 8  1  26 o 91.475  0.8513 83.161  1.4611  85.399  2.5720  82.095  1.7754  92.366  1.3923 90.584  0.9800 1.782158       1.702586  
1 1 1 8  1  27 o 52.072  0.8130 26.491  0.7955  28.998  1.4162  25.334  0.9616  53.823  1.3156 50.320  0.9555 3.503193       1.625922  
1 1 1 8  1  28 o 64.165  0.7295 41.266  0.9240  40.779  1.4219  41.622  1.2156  63.833  1.1138 64.496  0.9424 -0.6632996     1.458965  
1 1 1 8  1  29 o 64.138  0.6818 41.163  0.8746  41.218  1.2421  41.109  1.2317  64.181  0.9677 64.096  0.9608 0.8509064E-01  1.363646  
1 1 1 8  1  30 o 79.137  0.7562 62.604  1.1851  62.124  1.5667  63.245  1.8118  78.788  0.9942 79.486  1.1397 -0.6979599     1.512398  
1 1 1 8  1  31 o 73.096  1.4627 53.521  2.1384  53.521  2.1384  ?       ?       73.096  1.4627 ?       ?      ?              ?         
1 1 1 8  1  32 o 10.507  2.3475 1.1035  0.6739  1.8383  0.7664  -1.4023 1.4153  13.245  2.9673 7.7681  3.6384 5.476913       4.694966  
1 1 1 8  1  33 o 95.499  0.7717 91.312  1.4736  90.398  2.0633  92.264  2.1054  95.012  1.0858 95.986  1.0967 -0.9742661     1.543312  
1 1 1 8  1  34 o 55.372  0.7798 30.705  0.8636  30.457  1.2123  30.961  1.2304  55.145  1.0992 55.598  1.1065 -0.4531746     1.559690  
1 1 1 8  1  35 o 71.556  0.8148 51.385  1.1551  51.855  1.5356  50.772  1.7529  71.944  1.0672 71.168  1.2315 0.7761765      1.629573  
1 1 1 8  1  36 o 51.533  1.0211 26.349  1.0390  24.808  1.3493  28.595  1.6285  49.716  1.3570 53.350  1.5262 -3.634342      2.042244  
1 1 1 8  1  37 o 42.519  1.0541 18.070  0.8535  18.513  1.4564  17.839  1.0534  42.880  1.6982 42.158  1.2494 0.7220039      2.108269  
1 1 1 8  1  38 o 44.304  0.8667 19.728  0.7680  19.691  1.0885  19.765  1.0836  44.262  1.2296 44.346  1.2218 -0.8375931E-01 1.733430  
1 1 1 8  1  39 o 33.765  1.0006 11.499  0.6757  11.461  0.9560  11.537  0.9551  33.708  1.4181 33.821  1.4119 -0.1135025     2.001137  
1 1 1 8  1  40 o 31.390  1.0361 9.9778  0.6505  10.029  0.9223  9.9272  0.9175  31.470  1.4654 31.310  1.4652 0.1599560      2.072231  
1 1 1 8  1  41 o 17.717  1.6325 3.2750  0.5781  3.1558  0.8189  3.3935  0.8162  17.380  2.3558 18.053  2.2606 -0.6733055     3.264981  
1 1 1 8  1  42 o 19.472  1.4888 3.9582  0.5785  3.7106  0.8247  4.1980  0.8116  18.839  2.1889 20.104  2.0186 -1.264683      2.977580  
1 1 1 8  1  43 o 26.048  1.1940 7.0317  0.6220  7.1239  0.8871  6.9425  0.8722  26.214  1.6921 25.882  1.6851 0.3321342      2.388012  
1 1 1 8  1  44 o 25.572  1.2312 6.8453  0.6268  7.7246  0.9028  6.0267  0.8710  27.210  1.6589 23.934  1.8197 3.276560       2.462361  
1 1 1 8  1  45 o 10.174  2.4394 1.2964  0.6264  1.7101  0.8289  0.7456  0.9565  11.630  3.3696 8.7185  3.5281 2.911074       4.878708  
1 1 1 8  1  46 o 8.9743  2.6991 0.7897  0.8794  0.1166  1.2442  1.4615  1.2431  7.8127  3.5635 10.136  4.0549 -2.323277      5.398184  
1 1 1 8  1  47 o 19.024  1.6180 4.1796  0.6138  3.8476  0.8663  4.5144  0.8698  18.154  2.3861 19.895  2.1860 -1.740875      3.236077  
1 1 1 8  1  48 o 14.585  2.1104 2.8291  0.6058  3.5116  0.8797  2.2134  0.8355  16.785  2.6203 12.385  3.3089 4.400410       4.220728  
1 1 1 8  2  0  o 149.776 1.2309 224.381 3.6868  224.381 3.6868  224.381 3.6868  149.776 1.2309 149.776 1.2309 0.000000       0.000000  
1 1 1 8  2  1  o 111.917 0.6781 125.183 1.5169  123.220 2.1025  127.314 2.1908  111.003 0.9470 112.832 0.9708 -1.828903      1.356245  
1 1 1 8  2  2  o 316.885 1.7707 1003.79 11.214  1019.56 16.210  989.320 15.531  319.269 2.5386 314.500 2.4692 4.768860       3.541335  
1 1 1 8  2  3  o 222.743 1.2590 495.898 5.6049  503.958 8.1021  488.500 7.7620  224.477 1.8047 221.008 1.7560 3.469040       2.518031  
1 1 1 8  2  4  o 276.281 1.5494 763.338 8.5599  769.182 12.228  757.723 11.986  277.317 2.2048 275.244 2.1774 2.072784       3.098729  
1 1 1 8  2  5  o 181.820 1.1239 330.917 4.0534  328.231 6.1256  333.009 5.4063  181.162 1.6906 182.478 1.4814 -1.316010      2.247819  
1 1 1 8  2  6  o 387.094 2.1556 1498.73 16.686  1510.12 23.846  1487.81 23.357  388.534 3.0687 385.655 3.0282 2.878937       4.311225  
1 1 1 8  2  7  o 298.660 1.6731 892.135 9.9935  888.859 14.048  895.492 14.219  298.105 2.3562 299.215 2.3761 -1.109741      3.346289  
1 1 1 8  2  8  o 110.786 0.7939 122.684 1.7584  120.615 2.4485  124.889 2.5269  109.822 1.1148 111.751 1.1306 -1.928741      1.587745  
1 1 1 8  2  9  o 348.331 1.9459 1213.71 13.556  1213.22 19.155  1214.21 19.188  348.259 2.7501 348.402 2.7537 -0.1427917     3.891752  
1 1 1 8  2  10 o 249.554 1.4110 622.877 7.0426  623.937 9.9816  621.826 9.9379  249.766 1.9982 249.343 1.9928 0.4227295      2.822081  
1 1 1 8  2  11 o 144.383 1.0074 210.808 2.6840  214.648 3.2400  202.411 4.7918  146.504 1.1058 142.262 1.6841 4.242828       2.014715  
1 1 1 8  2  12 o 92.440  0.7652 86.102  1.3464  87.613  1.6731  83.326  2.2681  93.600  0.8938 91.280  1.2424 2.320099       1.530462  
1 1 1 8  2  13 o 130.329 1.0355 170.599 2.6649  174.697 3.5239  165.124 4.0730  132.166 1.3331 128.492 1.5849 3.674774       2.071030  
1 1 1 8  2  14 f 205.762 1.4586 422.938 5.6365  421.893 6.8723  425.086 9.8523  205.383 1.6730 206.141 2.3897 -0.7578430     2.917146  
1 1 1 8  2  15 o 331.877 1.9420 1093.76 12.286  1075.39 15.162  1128.87 20.964  327.874 2.3122 335.880 3.1207 -8.006531      3.883983  
1 1 1 8  2  16 o 26.121  0.9797 7.0167  0.4957  7.8454  0.6511  5.8738  0.7646  28.008  1.1623 24.234  1.5776 3.774408       1.959476  
1 1 1 8  2  17 o 143.380 1.0774 205.021 2.8937  203.911 3.5170  207.346 5.0913  142.787 1.2316 143.973 1.7681 -1.186340      2.154780  
1 1 1 8  2  18 o 136.696 0.9199 185.727 2.4644  181.259 3.1643  192.615 3.9289  134.622 1.1752 138.771 1.4156 -4.148453      1.839865  
1 1 1 8  2  19 o 213.315 1.3359 455.232 5.6399  455.198 8.6219  455.257 7.4564  213.301 2.0211 213.329 1.7476 -0.2716064E-01 2.671872  
1 1 1 8  2  20 f 55.521  0.8177 30.788  0.8834  31.024  1.4272  30.642  1.1249  55.692  1.2813 55.351  1.0161 0.3412590      1.635332  
1 1 1 8  2  21 o 86.725  0.6651 75.137  1.1524  73.364  1.5885  77.105  1.6744  85.646  0.9274 87.803  0.9535 -2.156212      1.330104  
1 1 1 8  2  22 o 172.986 1.0360 299.349 3.5837  297.454 5.0204  301.318 5.1171  172.428 1.4558 173.543 1.4743 -1.115189      2.071939  
1 1 1 8  2  23 o 81.856  0.7092 67.082  1.1518  66.545  1.7383  67.502  1.5378  81.562  1.0656 82.149  0.9360 -0.5868759     1.418314  
1 1 1 8  2  24 o 27.438  1.0760 7.4042  0.5618  7.9510  0.9707  7.1287  0.6890  28.183  1.7221 26.692  1.2906 1.491169       2.152058  
1 1 1 8  2  25 o 25.644  1.1531 6.3825  0.5617  7.2142  0.9841  5.9805  0.6842  26.842  1.8331 24.446  1.3993 2.395840       2.306141  
1 1 1 8  2  26 o 92.583  0.7077 85.737  1.3102  84.386  1.8339  87.145  1.8723  91.838  0.9984 93.327  1.0031 -1.489090      1.415318  
1 1 1 8  2  27 o 41.157  0.7354 16.946  0.6051  16.429  0.8500  17.477  0.8617  40.520  1.0489 41.793  1.0309 -1.272968      1.470702  
1 1 1 8  2  28 o 79.860  0.6860 63.800  1.0955  63.019  1.5331  64.616  1.5659  79.361  0.9659 80.360  0.9743 -0.9992828     1.371965  
1 1 1 8  2  29 o 53.641  0.7446 28.721  0.7934  29.424  1.2002  28.175  1.0575  54.221  1.1068 53.062  0.9965 1.159603       1.489259  
1 1 1 8  2  30 o 79.009  0.7602 62.561  1.1907  63.101  1.5859  61.863  1.8025  79.405  0.9986 78.612  1.1465 0.7929001      1.520399  
1 1 1 8  2  31 o 72.317  1.0289 52.387  1.4881  52.103  2.1007  52.673  2.1083  72.121  1.4564 72.514  1.4537 -0.3935471     2.057784  
1 1 1 8  2  32 o 34.426  0.9944 11.952  0.6779  11.230  1.0149  12.534  0.9108  33.475  1.5158 35.377  1.2873 -1.901466      1.988703  
1 1 1 8  2  33 o 51.963  0.8645 27.024  0.8979  27.748  1.2980  26.360  1.2435  52.629  1.2331 51.297  1.2121 1.331806       1.729080  
1 1 1 8  2  34 o 31.904  1.1413 10.229  0.7271  9.8022  1.0419  10.634  1.0152  31.251  1.6670 32.557  1.5592 -1.305983      2.282501  
1 1 1 8  2  35 o 38.971  1.0231 15.226  0.7971  15.761  1.1464  14.726  1.1090  39.632  1.4463 38.309  1.4474 1.323597       2.046136  
1 1 1 8  2  36 o 13.800  2.2766 1.9348  0.6243  2.8319  0.9655  1.2903  0.8184  16.422  3.0539 11.178  3.3771 5.243716       4.553185  
1 1 1 8  2  37 o 56.982  0.9292 32.201  1.0101  33.943  1.7286  31.298  1.2447  58.104  1.4875 55.861  1.1141 2.243805       1.858487  
1 1 1 8  2  38 o 49.191  0.8314 24.314  0.7985  24.301  1.2752  24.323  1.0243  49.155  1.2971 49.227  1.0403 -0.7172775E-01 1.662742  
1 1 1 8  2  39 o 31.821  1.0468 10.380  0.6514  9.3572  1.0039  11.124  0.8561  30.409  1.6507 33.233  1.2880 -2.823866      2.093685  
1 1 1 8  2  40 o 7.6588  2.2063 0.2744  0.5433  -0.1188 0.8584  0.5371  0.7017  7.1414  3.1343 8.1763  3.1059 -1.034902      4.412534  
1 1 1 8  2  41 o 21.813  1.3967 4.9920  0.5914  4.5067  0.9287  5.3231  0.7670  20.813  2.2309 22.812  1.6811 -1.998611      2.793406  
1 1 1 8  2  42 o 11.231  2.2513 1.2838  0.5445  2.1617  0.8806  0.7404  0.6928  13.782  3.2448 8.6805  3.1216 5.101408       4.502582  
1 1 1 8  2  43 o 12.607  2.2248 1.8357  0.5508  1.9767  0.8747  1.7430  0.7090  12.899  3.3582 12.315  2.9191 0.5830994      4.449609  
1 1 1 8  2  44 o 6.9818  2.1049 0.1383  0.5386  -0.4147 0.8689  0.4833  0.6863  6.3498  2.9288 7.6138  3.0239 -1.263928      4.209765  
1 1 1 8  2  45 o 22.400  1.4879 5.4404  0.6636  5.4985  0.9865  5.3923  0.8970  22.428  2.1993 22.372  2.0047 0.5576515E-01  2.975797  
1 1 1 8  2  46 o 7.7426  2.5424 -0.7408 0.8093  1.6092  1.6078  -1.5382 0.9366  10.366  4.4140 5.1188  2.5244 5.247523       5.084877  
1 1 1 8  2  47 o 7.9824  2.2974 0.7030  0.5608  0.8990  0.9248  0.5891  0.7052  8.4953  3.4572 7.4694  3.0266 1.025841       4.594852  
1 1 1 8  2  48 o 9.1698  2.4022 1.2619  0.5785  1.2512  0.9604  1.2681  0.7247  8.9982  3.5760 9.3415  3.2086 -0.3433256     4.804465  
1 1 1 8  3  0  o 261.654 2.0778 684.809 10.872  684.809 10.872  684.809 10.872  261.654 2.0778 261.654 2.0778 -0.000000      0.000000  
1 1 1 8  3  1  o 148.561 0.8639 220.652 2.5661  218.341 3.5761  223.105 3.6842  147.760 1.2101 149.363 1.2333 -1.602966      1.727840  
1 1 1 8  3  2  o 234.748 1.3238 550.761 6.2105  560.372 8.9873  541.978 8.5919  236.706 1.8984 232.790 1.8454 3.916306       2.647545  
1 1 1 8  3  3  o 277.235 1.5539 768.714 8.6160  767.041 12.142  770.411 12.229  276.931 2.1922 277.539 2.2030 -0.6074829     3.107885  
1 1 1 8  3  4  o 314.795 1.7593 991.161 11.076  994.291 15.727  988.081 15.601  315.288 2.4941 314.302 2.4819 0.9858093      3.518562  
1 1 1 8  3  5  o 149.321 0.9350 223.428 2.7823  228.846 3.8036  217.193 4.0805  151.272 1.2572 147.370 1.3845 3.902481       1.870093  
1 1 1 8  3  6  o 116.187 0.8227 134.797 1.9090  138.536 2.7912  131.512 2.6166  117.698 1.1858 114.676 1.1409 3.022469       1.645477  
1 1 1 8  3  7  o 118.300 0.7726 140.115 1.8153  141.346 2.4338  138.573 2.7252  118.886 1.0236 117.714 1.1576 1.172585       1.545224  
1 1 1 8  3  8  o 189.496 1.0867 358.976 4.1167  363.707 5.9258  354.564 5.7232  190.702 1.5537 188.290 1.5198 2.411789       2.173408  
1 1 1 8  3  9  o 101.067 0.9199 98.737  1.8021  115.796 3.0261  89.363  2.2433  107.604 1.4061 94.529  1.1866 13.07481       1.839858  
1 1 1 8  3  10 o 454.118 2.6184 2058.02 22.885  2043.58 28.647  2083.49 38.045  451.959 3.1693 456.276 4.1690 -4.317322      5.236879  
1 1 1 8  3  11 o 75.698  0.6952 56.780  0.9684  55.985  1.1571  58.639  1.7695  74.822  0.7733 76.574  1.1554 -1.752090      1.390306  
1 1 1 8  3  12 o 210.536 1.4871 441.095 5.8310  437.206 7.0445  449.559 10.392  209.079 1.6846 211.994 2.4510 -2.915314      2.974125  
1 1 1 8  3  13 o 216.070 1.2850 465.089 5.3273  460.438 6.6370  473.512 8.9322  214.564 1.5466 217.577 2.0526 -3.013489      2.570089  
1 1 1 8  3  14 o 315.781 2.1699 1000.23 12.986  1005.57 16.011  989.957 22.202  317.046 2.5250 314.517 3.5296 2.528717       4.339784  
1 1 1 8  3  15 o 169.484 1.2544 281.614 3.8474  274.273 4.5289  300.650 7.2929  165.601 1.3674 173.367 2.1033 -7.765259      2.508740  
1 1 1 8  3  16 o 92.615  0.8045 85.619  1.3989  85.306  1.7045  86.264  2.4484  92.358  0.9228 92.872  1.3182 -0.5134277     1.609056  
1 1 1 8  3  17 o 106.072 0.8773 111.807 1.7344  110.561 2.0954  114.518 3.0906  105.143 0.9964 107.002 1.4442 -1.859131      1.754589  
1 1 1 8  3  18 o 50.930  0.6840 25.820  0.6914  26.887  1.0534  25.012  0.9165  51.850  1.0158 50.010  0.9163 1.840210       1.367979  
1 1 1 8  3  19 o 234.694 1.3489 550.951 6.3299  546.446 8.8361  555.701 9.0722  233.710 1.8904 235.679 1.9247 -1.968842      2.697802  
1 1 1 8  3  20 o 157.719 1.2346 248.574 3.8054  250.262 6.0746  247.484 4.8822  158.152 1.9205 157.287 1.5520 0.8648834      2.469200  
1 1 1 8  3  21 f 127.171 0.9987 161.811 2.4008  161.696 4.1367  161.870 2.9480  127.129 1.6270 127.213 1.1587 -0.8338928E-01 1.997408  
1 1 1 8  3  22 o 85.232  0.8082 73.373  1.3182  70.189  2.1876  75.187  1.6517  83.763  1.3059 86.701  0.9525 -2.938675      1.616322  
1 1 1 8  3  23 o 72.033  0.7770 52.198  1.0641  50.956  1.8011  52.864  1.3189  71.367  1.2618 72.699  0.9071 -1.332184      1.554050  
1 1 1 8  3  24 o 87.819  0.6795 77.005  1.1919  74.523  1.6361  79.813  1.7398  86.313  0.9477 89.324  0.9739 -3.010498      1.358930  
1 1 1 8  3  25 o 38.106  0.7496 14.530  0.5711  14.071  0.8064  14.992  0.8089  37.502  1.0752 38.710  1.0448 -1.208057      1.499245  
1 1 1 8  3  26 o 133.955 0.8863 179.906 2.3131  178.175 3.7091  181.008 2.9590  133.414 1.3901 134.496 1.1000 -1.082260      1.772672  
1 1 1 8  3  27 o 77.810  0.7133 60.467  1.0953  61.272  1.6977  59.894  1.4335  78.249  1.0848 77.371  0.9264 0.8777924      1.426553  
1 1 1 8  3  28 o 110.903 0.7939 123.149 1.7088  122.858 2.7725  123.326 2.1701  110.786 1.2513 111.019 0.9773 -0.2323456     1.587717  
1 1 1 8  3  29 o 50.780  0.7185 25.966  0.7118  25.051  1.1289  26.571  0.9170  50.028  1.1283 51.532  0.8898 -1.504536      1.436945  
1 1 1 8  3  30 o 52.069  0.8574 27.214  0.8478  26.916  1.4432  27.372  1.0477  51.841  1.3919 52.297  1.0017 -0.4560966     1.714841  
1 1 1 8  3  31 o 31.416  1.5188 9.6118  0.8371  10.528  1.6770  9.3076  0.9661  32.357  2.5914 30.476  1.5850 1.880236       3.037651  
1 1 1 8  3  32 o 11.162  2.3680 1.2791  0.5721  1.0986  0.8692  1.4170  0.7600  10.662  3.5148 11.661  3.1742 -0.9980717     4.736011  
1 1 1 8  3  33 o 77.002  0.7449 59.227  1.1117  59.947  1.8170  58.796  1.4055  77.364  1.1743 76.641  0.9169 0.7222595      1.489893  
1 1 1 8  3  34 o 68.549  0.7582 46.587  1.0063  48.939  1.6626  45.228  1.2642  69.888  1.1895 67.210  0.9405 2.677116       1.516348  
1 1 1 8  3  35 o 49.836  0.9031 24.904  0.9001  24.880  1.2793  24.926  1.2668  49.812  1.2841 49.860  1.2704 -0.4754639E-01 1.806288  
1 1 1 8  3  36 o 56.834  0.8752 32.393  0.9945  32.793  1.4260  32.014  1.3877  57.174  1.2470 56.494  1.2282 0.6806564      1.750314  
1 1 1 8  3  37 o 26.448  1.4206 6.9009  0.7266  7.7060  1.2180  6.4560  0.9054  27.590  2.2073 25.306  1.7889 2.283453       2.841158  
1 1 1 8  3  38 o 35.929  0.9600 12.623  0.6737  14.687  1.1051  11.403  0.8498  38.184  1.4470 33.674  1.2618 4.510010       1.919901  
1 1 1 8  3  39 o 22.627  1.3432 5.1830  0.5947  5.2920  0.9484  5.1124  0.7633  22.787  2.0810 22.467  1.6988 0.3191776      2.686366  
1 1 1 8  3  40 o 27.524  1.1501 7.8606  0.6128  6.9814  0.9656  8.4534  0.7929  26.143  1.8467 28.904  1.3716 -2.760881      2.300286  
1 1 1 8  3  41 o 8.8423  2.2195 0.7067  0.5421  -0.0040 0.8460  1.2019  0.7061  7.2402  3.1445 10.444  3.1331 -3.204302      4.438984  
1 1 1 8  3  42 o 9.8797  2.2918 1.0740  0.5426  0.6428  0.8527  1.3674  0.7035  8.7440  3.3977 11.015  3.0764 -2.271418      4.583511  
1 1 1 8  3  43 o 31.350  1.0661 10.247  0.6474  9.6255  1.0356  10.646  0.8294  30.432  1.7015 32.268  1.2851 -1.836491      2.132277  
1 1 1 8  3  44 o 11.934  1.9821 1.8305  0.5601  0.2751  0.8979  2.8208  0.7165  7.6927  3.2878 16.176  2.2147 -8.483019      3.964174  
1 1 1 8  3  45 o 7.1999  2.2177 0.1282  0.6148  -0.2728 0.9251  0.4453  0.8227  6.6644  3.0525 7.7354  3.2180 -1.071004      4.435488  
1 1 1 8  3  46 o 11.296  2.9280 1.7439  0.7425  2.5400  1.7148  1.5603  0.8237  11.871  4.7568 10.722  3.4156 1.148325       5.856049  
1 1 1 8  3  47 o 11.860  2.3680 1.8610  0.5702  2.4567  0.9521  1.5278  0.7121  13.094  3.5478 10.626  3.1373 2.467441       4.735990  
1 1 1 8  3  48 o 22.961  1.5235 6.4106  0.6459  5.2150  1.0599  7.1168  0.8146  20.425  2.5946 25.496  1.5975 -5.071060      3.046967  
1 1 1 8  4  0  o 192.038 1.5496 368.875 5.9509  368.875 5.9509  368.875 5.9509  192.038 1.5496 192.038 1.5496 -0.000000      0.000000  
1 1 1 8  4  1  o 587.197 3.2591 3450.08 38.267  3424.09 53.510  3477.28 54.746  584.937 4.5740 589.456 4.6437 -4.518738      6.518126  
1 1 1 8  4  2  o 498.052 2.7657 2481.76 27.547  2469.07 38.670  2494.83 39.251  496.761 3.8923 499.343 3.9303 -2.582428      5.531444  
1 1 1 8  4  3  o 324.778 1.8140 1054.88 11.781  1064.10 16.853  1046.06 16.475  326.165 2.5835 323.391 2.5472 2.774384       3.628073  
1 1 1 8  4  4  o 165.351 0.9543 273.268 3.1538  277.696 4.5565  269.196 4.3697  166.636 1.3672 164.066 1.3317 2.569870       1.908570  
1 1 1 8  4  5  o 599.219 3.3243 3593.66 39.840  3597.12 56.428  3590.21 56.257  599.507 4.7062 598.932 4.6964 0.5753784      6.648697  
1 1 1 8  4  6  o 86.103  0.5686 74.066  0.9784  75.854  1.4181  72.442  1.3517  87.093  0.8141 85.112  0.7940 1.981125       1.137250  
1 1 1 8  4  7  o 307.905 1.7246 948.226 10.620  952.973 15.114  943.596 14.926  308.666 2.4483 307.144 2.4298 1.521790       3.449294  
1 1 1 8  4  8  o 76.035  0.7401 56.387  1.0617  53.718  1.2874  62.064  1.8772  73.291  0.8783 78.779  1.1914 -5.487572      1.480147  
1 1 1 8  4  9  o 262.156 1.5238 688.633 7.7583  692.636 9.8729  682.169 12.545  263.160 1.8758 261.151 2.4018 2.008636       3.047527  
1 1 1 8  4  10 o 265.173 1.8272 705.029 9.1695  708.504 11.287  698.283 15.726  266.150 2.1203 264.196 2.9763 1.953613       3.654310  
1 1 1 8  4  11 o 254.320 1.7665 645.627 8.4211  643.088 10.245  650.915 14.786  253.565 2.0202 255.076 2.8983 -1.510269      3.532917  
1 1 1 8  4  12 o 373.941 2.1716 1392.08 15.549  1375.30 19.313  1423.00 26.214  370.781 2.6044 377.102 3.4757 -6.320923      4.343203  
1 1 1 8  4  13 o 148.397 1.4408 220.243 4.2763  220.243 4.2763  ?       ?       148.397 1.4408 ?       ?      ?              ?         
1 1 1 8  4  14 o 184.934 1.4147 336.902 4.9724  326.023 6.0952  358.550 8.5977  180.545 1.6880 189.324 2.2706 -8.778763      2.829336  
1 1 1 8  4  15 o 310.712 3.0027 973.189 17.872  990.000 22.377  943.573 29.700  314.502 3.5575 306.923 4.8383 7.579346       6.005423  
1 1 1 8  4  16 o 242.265 1.6944 586.616 7.7199  585.452 9.4257  588.987 13.455  241.921 1.9481 242.609 2.7730 -0.6879120     3.388881  
1 1 1 8  4  17 o 212.843 1.2755 452.272 5.2338  449.792 6.5693  456.581 8.6601  212.056 1.5490 213.630 2.0269 -1.574524      2.550986  
1 1 1 8  4  18 o 285.722 1.8752 817.010 10.716  817.387 15.172  816.635 15.136  285.788 2.6544 285.657 2.6494 0.1310120      3.750360  
1 1 1 8  4  19 o 40.023  0.8721 15.295  0.6529  18.060  1.1902  14.105  0.7809  42.491  1.4006 37.554  1.0397 4.937523       1.744281  
1 1 1 8  4  20 o 305.883 2.1319 932.876 12.183  948.526 21.569  925.544 14.764  307.681 3.5051 304.085 2.4276 3.595978       4.263715  
1 1 1 8  4  21 f 89.450  0.8269 80.516  1.4062  78.470  2.3793  81.614  1.7432  88.568  1.3432 90.332  0.9649 -1.764572      1.653852  
1 1 1 8  4  22 o 239.630 1.4888 574.949 7.0703  574.085 10.743  575.610 9.3905  239.454 2.2433 239.806 1.9579 -0.3529053     2.977576  
1 1 1 8  4  23 o 115.604 0.8299 133.919 1.9093  131.378 2.8308  136.040 2.5860  114.593 1.2352 116.614 1.1088 -2.020493      1.659831  
1 1 1 8  4  24 o 69.159  0.6549 48.001  0.8818  47.152  1.4136  48.542  1.1282  68.655  1.0295 69.664  0.8097 -1.009087      1.309787  
1 1 1 8  4  25 o 93.572  0.7162 87.613  1.2996  87.524  2.1143  87.667  1.6476  93.529  1.1303 93.615  0.8800 -0.8622742E-01 1.432479  
1 1 1 8  4  26 f 104.493 0.7637 109.118 1.5421  109.796 2.5351  108.719 1.9429  104.742 1.2102 104.244 0.9319 0.4975433      1.527381  
1 1 1 8  4  27 o 76.879  0.6893 58.662  1.0191  60.848  1.7071  57.452  1.2703  77.977  1.0946 75.781  0.8381 2.196472       1.378628  
1 1 1 8  4  28 f 23.634  1.0677 5.4193  0.4918  6.3608  0.8130  4.8761  0.6176  25.200  1.6131 22.068  1.3992 3.131588       2.135414  
1 1 1 8  4  29 o 63.317  0.6925 40.101  0.8526  40.199  1.3782  40.040  1.0852  63.374  1.0874 63.260  0.8577 0.1146584      1.384927  
1 1 1 8  4  30 f 22.393  1.4339 5.0678  0.6070  4.9148  1.0375  5.1474  0.7484  22.123  2.3448 22.664  1.6512 -0.5414886     2.867848  
1 1 1 8  4  31 o 82.820  1.1181 69.119  1.5067  68.093  3.2797  69.394  1.6962  82.375  1.9907 83.265  1.0186 -0.8897476     2.236153  
1 1 1 8  4  32 o 56.214  0.7962 31.605  0.8844  31.854  1.3626  31.423  1.1626  56.401  1.2080 56.028  1.0375 0.3723679      1.592402  
1 1 1 8  4  33 o 90.436  0.7715 81.525  1.3465  83.310  2.2292  80.499  1.6895  91.197  1.2222 89.676  0.9420 1.520767       1.543099  
1 1 1 8  4  34 o 64.986  0.8426 42.322  1.0950  41.677  1.5483  42.967  1.5489  64.490  1.2004 65.483  1.1827 -0.9926224     1.685150  
1 1 1 8  4  35 o 41.536  0.9291 17.142  0.7628  18.322  1.1879  16.313  0.9951  42.734  1.3898 40.337  1.2335 2.396973       1.858254  
1 1 1 8  4  36 o 43.563  0.8803 19.007  0.7474  19.178  1.2027  18.899  0.9539  43.708  1.3758 43.419  1.0985 0.2882652      1.760558  
1 1 1 8  4  37 f 54.076  1.0746 29.422  1.1621  28.954  1.6372  29.896  1.6498  53.642  1.5261 54.510  1.5133 -0.8683624     2.149190  
1 1 1 8  4  38 o 22.645  1.6656 5.1671  0.7489  4.7149  0.9892  5.7744  1.1464  21.509  2.2994 23.781  2.4102 -2.272268      3.331155  
1 1 1 8  4  39 o 11.712  2.3268 1.4560  0.5572  1.6185  0.8930  1.3523  0.7131  12.216  3.4838 11.207  3.0855 1.009149       4.653670  
1 1 1 8  4  40 o 14.352  2.0962 2.2698  0.5884  1.7840  0.8690  2.6813  0.7997  12.657  3.3713 16.046  2.4919 -3.389170      4.192316  
1 1 1 8  4  41 o 36.954  0.9420 13.758  0.6785  14.305  1.0984  13.421  0.8628  37.487  1.4650 36.422  1.1845 1.065422       1.883992  
1 1 1 8  4  42 o 9.0121  2.3059 0.8108  0.5331  0.6736  0.8473  0.9007  0.6860  8.8048  3.3941 9.2195  3.1224 -0.4146967     4.611844  
1 1 1 8  4  43 o 16.698  1.7173 2.9400  0.5631  3.4718  0.9075  2.6071  0.7181  17.829  2.5450 15.568  2.3065 2.261292       3.434637  
1 1 1 8  4  44 f 10.711  2.3658 1.3771  0.5520  1.4648  0.8882  1.3219  0.7046  10.902  3.5531 10.519  3.1247 0.3833866      4.731599  
1 1 1 8  4  45 o 19.797  2.0033 4.7025  0.7101  3.9990  1.1903  5.0913  0.8848  17.892  3.4494 21.703  2.0384 -3.811363      4.006620  
1 1 1 8  4  46 o 8.1141  2.4877 0.5633  0.7225  -0.4349 1.5849  0.8252  0.8118  7.8101  3.7182 8.4181  3.3059 -0.6079292     4.975337  
1 1 1 8  4  47 o 5.2936  1.8149 -1.0610 0.5552  -0.0950 0.9165  -1.6208 0.6977  6.5399  3.0133 4.0473  2.0236 2.492593       3.629708  
1 1 1 8  5  0  o 69.719  0.8349 48.629  1.1638  48.629  1.1638  48.629  1.1638  69.719  0.8349 69.719  0.8349 0.000000       0.000000  
1 1 1 8  5  1  o 363.387 2.0265 1320.85 14.727  1315.47 20.709  1326.34 20.948  362.640 2.8553 364.134 2.8765 -1.494751      4.052975  
1 1 1 8  5  2  o 432.456 2.4058 1870.86 20.807  1880.84 29.635  1861.17 29.220  433.592 3.4174 431.320 3.3873 2.271545       4.811678  
1 1 1 8  5  3  o 252.422 1.4205 637.188 7.1702  632.985 10.039  641.564 10.244  251.573 1.9953 253.272 2.0224 -1.698532      2.841009  
1 1 1 8  5  4  o 110.506 0.6758 122.113 1.4934  121.563 2.0967  122.679 2.1276  110.254 0.9508 110.759 0.9605 -0.5049820     1.351508  
1 1 1 8  5  5  o 229.282 1.2968 525.699 5.9458  521.877 8.3245  529.680 8.4954  228.432 1.8221 230.133 1.8458 -1.700912      2.593620  
1 1 1 8  5  6  o 163.023 0.9452 265.771 3.0816  264.691 4.3323  266.878 4.3842  162.688 1.3315 163.358 1.3419 -0.6704407     1.890377  
1 1 1 8  5  7  o 211.398 1.2458 446.714 5.0830  446.055 6.3960  447.843 8.3741  211.190 1.5143 211.606 1.9787 -0.4160156     2.491631  
1 1 1 8  5  8  o 195.898 1.1667 382.181 4.3759  378.271 5.4366  389.375 7.3739  194.484 1.3977 197.311 1.8686 -2.827438      2.333500  
1 1 1 8  5  9  o 127.555 1.0750 162.712 2.7424  162.712 2.7424  ?       ?       127.555 1.0750 ?       ?      ?              ?         
1 1 1 8  5  10 o 479.481 3.2653 2302.32 29.537  2304.11 36.201  2298.77 51.084  479.842 3.7722 479.119 5.3311 0.7237244      6.530674  
1 1 1 8  5  11 o 110.666 1.1326 122.477 2.5068  122.477 2.5068  ?       ?       110.666 1.1326 ?       ?      ?              ?         
1 1 1 8  5  12 o 251.584 1.6522 632.634 8.3053  622.115 11.461  644.267 12.052  249.385 2.2978 253.784 2.3745 -4.398697      3.304316  
1 1 1 8  5  13 o 639.328 4.3536 4095.58 52.437  4093.42 64.163  4099.94 90.989  639.317 5.0181 639.339 7.1159 -0.2233887E-01 8.707285  
1 1 1 8  5  14 o 280.579 2.5737 792.941 12.656  798.414 14.729  777.506 24.736  282.500 2.6070 278.659 4.4385 3.840607       5.147468  
1 1 1 8  5  15 o 266.962 2.3707 720.547 10.348  725.981 11.680  700.719 22.310  269.392 2.1678 264.532 4.2168 4.860229       4.741395  
1 1 1 8  5  16 o 57.906  0.8084 33.437  0.9222  32.981  1.2004  34.094  1.4406  57.426  1.0452 58.386  1.2337 -0.9600906     1.616884  
1 1 1 8  5  17 o 225.150 1.5022 506.967 6.7618  500.178 9.4064  514.227 9.7270  223.592 2.1035 226.708 2.1453 -3.116089      3.004455  
1 1 1 8  5  18 o 248.438 1.5416 616.836 7.5657  613.025 9.9359  622.094 11.671  247.536 2.0070 249.339 2.3404 -1.803497      3.083102  
1 1 1 8  5  19 o 110.292 0.9149 120.669 1.8857  118.903 2.2819  124.472 3.3487  109.034 1.0464 111.549 1.5010 -2.515274      1.829748  
1 1 1 8  5  20 o 129.311 0.8908 166.826 2.2748  169.948 3.5218  164.592 2.9797  130.344 1.3510 128.279 1.1614 2.065536       1.781572  
1 1 1 8  5  21 o 188.937 1.3573 359.105 4.8955  350.938 8.2148  363.604 6.0963  187.241 2.1936 190.634 1.5989 -3.393158      2.714524  
1 1 1 8  5  22 o 115.053 0.7867 132.550 1.7602  131.831 2.8395  132.998 2.2433  114.795 1.2368 115.311 0.9727 -0.5156326     1.573449  
1 1 1 8  5  23 o 51.480  0.6845 26.465  0.6948  26.776  1.0802  26.246  0.9074  51.737  1.0439 51.224  0.8857 0.5121078      1.369034  
1 1 1 8  5  24 o 116.464 0.7981 136.249 1.8144  133.131 2.8832  138.293 2.3347  115.350 1.2498 117.577 0.9928 -2.227066      1.596138  
1 1 1 8  5  25 o 45.549  0.7045 20.618  0.6199  21.286  1.0261  20.234  0.7779  46.123  1.1124 44.975  0.8649 1.148399       1.409025  
1 1 1 8  5  26 o 50.787  0.6918 25.783  0.6786  25.898  1.1166  25.715  0.8544  50.873  1.0975 50.700  0.8426 0.1730766      1.383644  
1 1 1 8  5  27 o 89.734  0.7161 80.685  1.2492  80.092  2.0160  81.054  1.5917  89.459  1.1268 90.008  0.8842 -0.5489807     1.432265  
1 1 1 8  5  28 o 37.938  0.7867 14.439  0.5807  14.251  0.9336  14.558  0.7415  37.732  1.2371 38.143  0.9721 -0.4116440     1.573341  
1 1 1 8  5  29 o 19.233  1.3152 3.6178  0.4948  4.1386  0.8066  3.3036  0.6265  20.312  1.9855 18.155  1.7254 2.157675       2.630418  
1 1 1 8  5  30 o 36.533  0.9962 12.950  0.6914  14.682  1.2117  12.114  0.8419  38.281  1.5827 34.785  1.2101 3.495453       1.992317  
1 1 1 8  5  31 o 64.237  0.8698 40.864  1.0499  42.648  1.8499  40.017  1.2751  65.245  1.4176 63.229  1.0083 2.015968       1.739655  
1 1 1 8  5  32 o 52.253  0.8323 27.549  0.8612  25.596  1.2844  29.144  1.1607  50.552  1.2704 53.954  1.0756 -3.402164      1.664583  
1 1 1 8  5  33 o 37.181  0.9455 14.000  0.6808  13.235  1.0945  14.482  0.8695  36.334  1.5061 38.028  1.1433 -1.693775      1.890905  
1 1 1 8  5  34 o 54.090  0.8626 29.326  0.9329  29.188  1.3335  29.459  1.3056  53.964  1.2356 54.217  1.2041 -0.2530251     1.725236  
1 1 1 8  5  35 o 26.066  1.2557 7.0224  0.6260  6.1164  1.0105  7.5865  0.7974  24.640  2.0505 27.492  1.4502 -2.852665      2.511474  
1 1 1 8  5  36 o 53.475  0.8054 28.675  0.8370  28.657  1.3537  28.687  1.0650  53.444  1.2665 53.506  0.9952 -0.6175613E-01 1.610727  
1 1 1 8  5  37 o 13.126  2.3927 1.5701  0.6074  2.7766  1.1139  1.0596  0.7246  16.076  3.5591 10.176  3.1988 5.900726       4.785342  
1 1 1 8  5  38 o 21.379  1.6517 4.5970  0.6768  4.9035  1.1479  4.4337  0.8380  21.861  2.6254 20.898  2.0049 0.9625435      3.303387  
1 1 1 8  5  39 o 16.724  1.9441 2.9282  0.6311  3.4287  0.9174  2.4784  0.8697  18.249  2.5136 15.200  2.9666 3.049243       3.888276  
1 1 1 8  5  40 o 13.582  2.2584 2.0385  0.6157  2.7603  0.8949  1.3897  0.8485  15.927  2.9183 11.236  3.4474 4.690416       4.516813  
1 1 1 8  5  41 o 15.018  2.0091 2.6573  0.5602  1.6909  0.8873  3.2977  0.7223  12.188  3.4716 17.848  2.0235 -5.659813      4.018254  
1 1 1 8  5  42 o 7.7201  2.1893 0.3784  0.5316  -0.0738 0.8477  0.6716  0.6825  7.0390  3.1015 8.4013  3.0907 -1.362377      4.378576  
1 1 1 8  5  43 o 16.591  1.7467 2.9742  0.5666  3.1467  0.9097  2.8649  0.7243  16.846  2.7000 16.337  2.2168 0.5086498      3.493463  
1 1 1 8  5  44 o 18.280  1.5969 3.5680  0.5737  3.9971  0.9167  3.2917  0.7356  19.069  2.4037 17.491  2.1029 1.578171       3.193758  
1 1 1 8  5  45 o 10.214  2.6018 1.2244  0.6554  1.7880  1.1167  0.9283  0.8095  11.445  3.9780 8.9835  3.3547 2.461254       5.203689  
1 1 1 8  5  46 o 12.052  2.5746 2.0952  0.6804  1.7620  1.1759  2.2629  0.8342  10.866  4.0460 13.237  3.1850 -2.370928      5.149210  
1 1 1 8  5  47 o 8.2967  2.2478 0.8568  0.5722  0.1629  0.9314  1.2775  0.7251  6.9721  3.1472 9.6212  3.2103 -2.649129      4.495697  
1 1 1 8  6  0  o 93.895  0.8402 88.184  1.5775  88.184  1.5775  88.184  1.5775  93.895  0.8402 93.895  0.8402 -0.000000      0.000000  
1 1 1 8  6  1  f 127.123 0.8854 161.487 2.2494  158.617 3.1106  164.634 3.2568  125.939 1.2350 128.306 1.2692 -2.366310      1.770852  
1 1 1 8  6  2  o 59.440  0.4480 35.169  0.5306  33.584  0.7140  37.124  0.7929  57.951  0.6160 60.929  0.6507 -2.977467      0.8960528 
1 1 1 8  6  3  o 156.828 1.0508 244.071 3.2641  233.172 4.2867  259.110 5.0356  152.694 1.4037 160.961 1.5642 -8.267593      2.101698  
1 1 1 8  6  4  o 243.692 1.4871 594.718 7.1937  600.334 9.6278  587.619 10.824  244.999 1.9649 242.385 2.2327 2.613785       2.974199  
1 1 1 8  6  5  o 358.428 2.0659 1285.90 14.356  1288.24 18.201  1282.04 23.355  358.875 2.5358 357.981 3.2621 0.8941650      4.131749  
1 1 1 8  6  6  o 297.358 1.7247 884.047 9.9109  882.937 12.495  885.930 16.275  297.116 2.1027 297.601 2.7343 -0.4849548     3.449314  
1 1 1 8  6  7  o 261.729 1.7393 686.848 8.2601  689.141 9.8091  681.260 15.315  262.496 1.8684 260.962 2.9343 1.533173       3.478700  
1 1 1 8  6  8  o 29.778  1.0364 8.8679  0.6172  8.8679  0.6172  ?       ?       29.778  1.0364 ?       ?      ?              ?         
1 1 1 8  6  9  f 438.503 2.9920 1924.62 24.720  1924.83 30.255  1924.20 42.877  438.603 3.4490 438.403 4.8901 0.1994629      5.984027  
1 1 1 8  6  10 o 190.518 1.5645 362.933 5.9571  359.697 8.2570  366.445 8.6030  189.633 2.1771 191.402 2.2474 -1.768829      3.128948  
1 1 1 8  6  11 o 295.911 1.8032 873.447 10.491  862.564 13.602  889.435 16.485  293.651 2.3159 298.171 2.7644 -4.519928      3.606312  
1 1 1 8  6  12 o 246.485 1.9690 607.687 9.7064  607.687 9.7064  ?       ?       246.485 1.9690 ?       ?      ?              ?         
1 1 1 8  6  13 o 143.004 1.7332 204.540 4.9572  204.540 4.9572  ?       ?       143.004 1.7332 ?       ?      ?              ?         
1 1 1 8  6  14 o 167.056 1.2906 279.910 4.2493  274.519 6.5619  283.803 5.5765  165.663 1.9805 168.448 1.6553 -2.784927      2.581119  
1 1 1 8  6  15 f 183.310 1.5385 336.135 5.6400  337.992 8.0412  334.336 7.9128  183.808 2.1874 182.812 2.1642 0.9958649      3.077063  
1 1 1 8  6  16 o 340.791 1.9749 1164.47 13.090  1171.56 16.697  1153.15 21.085  342.173 2.4398 339.408 3.1062 2.765442       3.949801  
1 1 1 8  6  17 o 251.911 1.5658 630.374 7.7034  614.503 9.8243  655.708 12.413  247.838 1.9820 255.985 2.4245 -8.146774      3.131513  
1 1 1 8  6  18 o 70.672  0.7632 49.828  1.0185  49.576  1.2477  50.331  1.7635  70.407  0.8860 70.938  1.2430 -0.5308075     1.526460  
1 1 1 8  6  19 o 118.071 0.7741 139.430 1.8279  138.590 2.5791  140.278 2.5911  117.714 1.0955 118.428 1.0939 -0.7146606     1.548166  
1 1 1 8  6  20 o 131.509 0.8960 173.045 2.3388  173.407 3.1234  172.583 3.5288  131.667 1.1861 131.350 1.3433 0.3176880      1.791988  
1 1 1 8  6  21 o 85.257  0.8165 72.164  1.3060  74.276  2.3007  71.161  1.5863  86.166  1.3350 84.348  0.9404 1.817642       1.632950  
1 1 1 8  6  22 o 97.885  0.7594 95.882  1.4743  95.564  2.2324  96.128  1.9634  97.739  1.1420 98.031  1.0014 -0.2918396     1.518889  
1 1 1 8  6  23 o 156.520 1.0283 245.122 3.1855  245.413 4.8710  244.904 4.2107  156.593 1.5553 156.447 1.3457 0.1468048      2.056696  
1 1 1 8  6  24 o 96.018  0.7253 91.906  1.3430  93.455  2.2247  91.017  1.6845  96.648  1.1509 95.389  0.8830 1.259308       1.450600  
1 1 1 8  6  25 o 165.559 1.0406 274.056 3.3313  275.716 5.4679  273.076 4.2010  165.935 1.6476 165.184 1.2716 0.7513580      2.081257  
1 1 1 8  6  26 o 80.413  0.6895 64.768  1.0743  64.412  1.7491  64.984  1.3614  80.230  1.0901 80.596  0.8446 -0.3664780     1.378980  
1 1 1 8  6  27 o 41.152  0.7611 16.939  0.6070  16.984  0.9899  16.911  0.7684  41.193  1.2016 41.112  0.9345 0.8140945E-01  1.522192  
1 1 1 8  6  28 o 17.609  1.4203 2.9182  0.4828  4.2956  0.7950  2.1133  0.6077  20.701  1.9202 14.516  2.0932 6.184316       2.840556  
1 1 1 8  6  29 o 47.003  0.9073 22.184  0.8328  21.826  1.3246  22.418  1.0709  46.681  1.4188 47.324  1.1315 -0.6425209     1.814684  
1 1 1 8  6  30 o 15.349  2.0785 2.4806  0.5860  2.2347  1.0125  2.6044  0.7186  14.590  3.5079 16.107  2.2305 -1.517347      4.156982  
1 1 1 8  6  31 o 134.521 1.0865 180.939 2.7563  182.619 4.7829  180.104 3.3727  134.939 1.7723 134.104 1.2575 0.8349915      2.173054  
1 1 1 8  6  32 o 63.918  0.7889 41.119  1.0006  39.020  1.4892  42.848  1.3511  62.416  1.1929 65.420  1.0327 -3.003349      1.577801  
1 1 1 8  6  33 o 84.125  0.8417 70.882  1.4161  69.774  1.9946  72.008  2.0109  83.462  1.1949 84.789  1.1858 -1.326523      1.683461  
1 1 1 8  6  34 o 68.424  0.8952 47.776  1.1660  44.079  1.9369  49.876  1.4602  66.283  1.4611 70.565  1.0346 -4.281624      1.790341  
1 1 1 8  6  35 o 24.119  1.3358 5.9936  0.6182  5.3235  0.9964  6.4131  0.7884  22.972  2.1687 25.267  1.5601 -2.294888      2.671562  
1 1 1 8  6  36 o 43.127  0.8828 18.474  0.7368  19.389  1.2186  17.947  0.9250  43.943  1.3865 42.311  1.0931 1.632458       1.765588  
1 1 1 8  6  37 o 34.482  1.0111 12.116  0.6718  11.372  1.0909  12.570  0.8527  33.588  1.6239 35.376  1.2052 -1.788261      2.022247  
1 1 1 8  6  38 o 11.188  2.5533 1.2706  0.6277  1.3729  1.0726  1.2173  0.7740  11.620  3.9045 10.756  3.2911 0.8634214      5.106525  
1 1 1 8  6  39 o 14.084  2.0351 2.2789  0.5506  1.3618  0.8604  2.9148  0.7164  11.283  3.4736 16.885  2.1215 -5.602736      4.070233  
1 1 1 8  6  40 o 9.3522  2.3263 0.8106  0.5340  1.1878  0.8581  0.5722  0.6822  10.531  3.4922 8.1739  3.0742 2.356648       4.652584  
1 1 1 8  6  41 o 22.647  1.4724 5.3281  0.6655  5.7644  0.9491  4.9061  0.9335  23.587  2.0120 21.706  2.1503 1.880423       2.944820  
1 1 1 8  6  42 o 8.9226  2.3758 0.6740  0.6072  1.1654  0.8538  0.1710  0.8638  10.266  3.4836 7.5789  3.2315 2.687474       4.751578  
1 1 1 8  6  43 o 22.867  1.3331 5.4325  0.6003  6.0013  0.9516  5.0566  0.7736  23.769  2.0019 21.964  1.7610 1.804859       2.666164  
1 1 1 8  6  44 o 21.137  1.4153 4.7717  0.5859  4.9229  0.9314  4.6727  0.7537  21.270  2.1895 21.004  1.7941 0.2661896      2.830674  
1 1 1 8  6  45 o 7.3331  2.3211 0.0619  0.6595  0.2453  1.1652  -0.0246 0.7999  8.0619  3.5834 6.6044  2.9513 1.457534       4.642280  
1 1 1 8  6  46 o 10.155  2.5896 1.4044  0.6562  1.4719  1.1293  1.3700  0.8062  10.184  3.9199 10.126  3.3850 0.5816936E-01  5.179196  
1 1 1 8  6  47 o 7.8433  2.2216 0.7055  0.5635  0.1319  0.9277  1.0408  0.7093  6.8927  3.1246 8.7939  3.1589 -1.901132      4.443136  
1 1 1 8  7  0  o 336.833 2.6630 1134.93 17.937  1134.93 17.937  1134.93 17.937  336.833 2.6630 336.833 2.6630 -0.000000      0.000000  
1 1 1 8  7  1  o 373.056 2.0844 1391.78 15.547  1406.91 22.326  1377.53 21.662  375.023 2.9767 371.089 2.9187 3.934113       4.168869  
1 1 1 8  7  2  o 442.538 2.4748 1958.96 21.898  1976.08 31.364  1942.67 30.589  444.423 3.5286 440.653 3.4708 3.769745       4.949524  
1 1 1 8  7  3  o 304.417 2.2134 926.843 13.184  926.029 16.969  928.082 20.943  304.260 2.7886 304.573 3.4380 -0.3125916     4.426781  
1 1 1 8  7  4  o 337.406 2.1820 1138.61 14.721  1149.49 21.093  1128.28 20.554  338.976 3.1113 335.836 3.0601 3.139404       4.363995  
1 1 1 8  7  5  f 239.501 1.9169 573.769 9.1820  572.413 12.935  575.146 13.036  239.216 2.7036 239.786 2.7183 -0.5699615     3.833899  
1 1 1 8  7  6  o 174.458 1.6383 304.393 5.7163  304.393 5.7163  ?       ?       174.458 1.6383 ?       ?      ?              ?         
1 1 1 8  7  7  f 275.401 1.9091 754.649 9.7809  747.766 11.804  769.731 17.472  273.424 2.1585 277.378 3.1495 -3.953552      3.818201  
1 1 1 8  7  8  o 299.598 2.0488 901.148 11.658  908.249 14.414  887.722 19.821  301.330 2.3918 297.866 3.3272 3.463226       4.097696  
1 1 1 8  7  9  o 113.349 1.0130 126.252 2.2715  143.866 3.5457  113.990 2.9583  119.937 1.4781 106.761 1.3855 13.17641       2.025950  
1 1 1 8  7  10 o 251.798 2.0182 634.187 10.162  640.209 14.537  628.432 14.211  252.966 2.8733 250.630 2.8350 2.336060       4.036491  
1 1 1 8  7  12 o 352.402 2.5754 1232.39 17.497  1204.57 21.876  1281.80 29.152  346.964 3.1524 357.840 4.0733 -10.87628      5.150733  
1 1 1 8  7  13 o 218.570 1.2999 477.150 5.4748  475.285 6.8695  480.397 9.0639  217.992 1.5756 219.148 2.0680 -1.156113      2.599839  
1 1 1 8  7  14 o 128.375 0.9363 164.659 2.4007  161.839 3.2986  167.834 3.5006  127.208 1.2965 129.542 1.3511 -2.333794      1.872590  
1 1 1 8  7  15 o 71.321  0.8163 51.407  1.1409  53.831  1.4925  48.001  1.7695  73.366  1.0172 69.277  1.2771 4.088379       1.632675  
1 1 1 8  7  16 o 76.251  0.6980 58.022  1.0630  55.938  1.4558  60.403  1.5557  74.788  0.9733 77.715  1.0009 -2.927345      1.396099  
1 1 1 8  7  17 o 137.327 0.8543 188.512 2.3448  191.514 3.3864  185.748 3.2499  138.377 1.2236 136.278 1.1924 2.098511       1.708514  
1 1 1 8  7  18 o 71.910  0.6582 51.377  0.9335  53.711  1.4595  49.762  1.2145  73.282  0.9958 70.538  0.8609 2.744125       1.316325  
1 1 1 8  7  19 o 55.500  0.6947 30.564  0.7677  33.494  1.1533  28.233  1.0287  57.869  0.9965 53.131  0.9681 4.738476       1.389326  
1 1 1 8  7  20 o 94.582  0.8741 87.589  1.4994  85.114  1.7666  93.964  2.8352  92.249  0.9575 96.915  1.4627 -4.665405      1.748267  
1 1 1 8  7  21 o 289.627 1.7790 841.027 10.221  833.172 15.436  847.160 13.640  288.392 2.6763 290.862 2.3447 -2.470551      3.558092  
1 1 1 8  7  22 o 127.902 1.0134 163.007 2.4324  165.669 4.2697  161.729 2.9596  128.658 1.6593 127.146 1.1638 1.511650       2.026787  
1 1 1 8  7  23 o 23.778  1.0397 5.7784  0.4736  5.2129  0.7707  6.1213  0.6002  22.821  1.6887 24.735  1.2133 -1.914442      2.079363  
1 1 1 8  7  24 o 78.350  0.7000 61.405  1.0843  61.456  1.6644  61.368  1.4292  78.376  1.0618 78.324  0.9124 0.5136871E-01  1.399978  
1 1 1 8  7  25 o 86.052  0.7017 73.290  1.1570  76.838  1.9588  71.390  1.4338  87.628  1.1177 84.476  0.8486 3.151558       1.403341  
1 1 1 8  7  26 o 114.941 0.8023 132.592 1.7979  130.505 2.8724  133.936 2.3053  114.186 1.2578 115.697 0.9963 -1.511292      1.604551  
1 1 1 8  7  27 o 80.822  0.6970 65.660  1.0986  63.994  1.7492  66.746  1.4118  79.966  1.0937 81.679  0.8643 -1.712822      1.393970  
1 1 1 8  7  28 o 95.517  0.7427 91.785  1.3845  89.063  2.1974  93.576  1.7829  94.328  1.1648 96.706  0.9218 -2.378052      1.485418  
1 1 1 8  7  29 o 75.450  0.8302 57.481  1.1941  55.330  2.0017  58.670  1.4879  74.331  1.3464 76.568  0.9716 -2.236443      1.660409  
1 1 1 8  7  30 o 75.537  0.8230 57.564  1.1292  56.059  2.0799  58.193  1.3447  74.814  1.3900 76.260  0.8817 -1.445930      1.646059  
1 1 1 8  7  31 o 74.754  0.8670 56.120  1.2294  55.447  2.0970  56.473  1.5176  74.395  1.4094 75.113  1.0102 -0.7180710     1.734029  
1 1 1 8  7  32 o 80.300  0.8425 64.588  1.3529  64.489  1.9047  64.688  1.9221  80.239  1.1869 80.361  1.1959 -0.1227798     1.684930  
1 1 1 8  7  33 o 60.437  0.8425 36.578  1.0175  36.932  1.4716  36.254  1.4084  60.715  1.2119 60.158  1.1706 0.5568237      1.684923  
1 1 1 8  7  34 o 35.571  0.9834 12.732  0.6778  12.528  1.1005  12.856  0.8603  35.327  1.5576 35.814  1.2010 -0.4872017     1.966860  
1 1 1 8  7  35 o 8.2248  2.3089 0.3849  0.5623  0.1736  0.9085  0.5161  0.7159  8.1316  3.3822 8.3180  3.1439 -0.1863670     4.617700  
1 1 1 8  7  36 o 74.650  0.7660 55.905  1.1122  55.748  1.7940  56.003  1.4175  74.542  1.2034 74.759  0.9480 -0.2168121     1.531933  
1 1 1 8  7  37 o 18.343  1.6650 3.4465  0.5881  3.3441  0.9644  3.5072  0.7420  18.079  2.6671 18.607  1.9939 -0.5286369     3.330020  
1 1 1 8  7  38 o 31.650  1.2216 10.194  0.7370  9.9718  1.2395  10.315  0.9167  31.322  1.9787 31.979  1.4333 -0.6576748     2.443266  
1 1 1 8  7  39 o 32.835  1.0031 10.848  0.6418  11.126  1.0369  10.675  0.8171  33.136  1.5646 32.533  1.2557 0.6035423      2.006202  
1 1 1 8  7  40 o 11.061  1.8851 1.3662  0.5337  -0.2390 0.8404  2.4513  0.6910  6.7698  3.0251 15.353  2.2502 -8.583330      3.770258  
1 1 1 8  7  41 o 11.945  2.2389 1.5507  0.5345  1.9664  0.8652  1.2940  0.6798  13.135  3.2962 10.755  3.0308 2.380109       4.477779  
1 1 1 8  7  42 o 13.672  2.1186 2.0431  0.5586  2.7209  0.8873  1.5980  0.7191  15.533  2.9624 11.811  3.0296 3.722864       4.237203  
1 1 1 8  7  43 o 7.3278  2.2332 0.0980  0.6128  0.5135  0.8678  -0.3152 0.8654  8.1601  3.3396 6.4955  2.9657 1.664678       4.466307  
1 1 1 8  7  44 o 14.172  2.2836 2.4935  0.6386  3.0190  0.9036  1.9691  0.9026  15.949  2.9433 12.394  3.4923 3.555314       4.567172  
1 1 1 8  7  45 o 9.4207  2.7062 1.0465  0.7317  0.7278  1.6565  1.1238  0.8155  9.3935  4.2210 9.4479  3.3878 -0.5445862E-01 5.412414  
1 1 1 8  7  46 o 9.1306  2.5122 1.0750  0.6515  0.9409  1.1228  1.1431  0.8000  8.9332  3.7405 9.3279  3.3544 -0.3947668     5.024314  
1 1 1 8  7  47 o 14.837  2.1298 3.0252  0.5933  2.3472  0.9724  3.4274  0.7488  12.447  3.6634 17.226  2.1735 -4.779507      4.259666  
1 1 1 8  8  0  o 472.219 3.7182 2230.95 35.111  2230.95 35.111  2230.95 35.111  472.219 3.7182 472.219 3.7182 -0.000000      0.000000  
1 1 1 8  8  1  o 35.582  0.9212 12.660  0.6555  12.437  0.9217  12.888  0.9325  35.265  1.3068 35.899  1.2988 -0.6340141     1.842457  
1 1 1 8  8  2  o 220.187 1.6033 486.734 7.0030  500.379 9.4001  469.714 10.498  223.671 2.1013 216.703 2.4222 6.968323       3.206676  
1 1 1 8  8  3  f 266.141 2.1211 707.315 11.267  727.380 16.560  690.017 15.375  269.647 3.0706 262.635 2.9271 7.011963       4.242272  
1 1 1 8  8  4  o 468.768 3.6890 2199.64 34.579  2217.43 49.466  2182.64 48.358  470.618 5.2554 466.919 5.1784 3.698456       7.378039  
1 1 1 8  8  5  o 399.495 3.8802 1588.16 28.862  1625.27 51.511  1571.17 34.845  402.780 6.3944 396.210 4.3973 6.570129       7.760495  
1 1 1 8  8  6  o 313.039 4.9385 981.060 30.919  981.060 30.919  ?       ?       313.039 4.9385 ?       ?      ?              ?         
1 1 1 8  8  8  o 382.383 3.0212 1463.12 23.097  1480.12 33.169  1447.11 32.182  384.536 4.3128 380.230 4.2319 4.305756       6.042345  
1 1 1 8  8  9  o 115.084 1.0259 132.458 2.3612  132.711 3.3383  132.205 3.3403  115.193 1.4490 114.974 1.4526 0.2197723      2.051769  
1 1 1 8  8  10 o 251.821 1.6764 637.750 7.7115  642.785 9.2121  625.961 14.097  253.508 1.8169 250.135 2.8178 3.373199       3.352815  
1 1 1 8  8  11 o 440.537 2.5454 1937.16 21.578  1923.73 27.006  1960.88 35.883  438.477 3.0795 442.598 4.0537 -4.120270      5.090756  
1 1 1 8  8  12 o 158.891 1.2208 253.945 3.8358  263.068 5.1107  242.176 5.8047  162.180 1.5756 155.602 1.8652 6.578201       2.441653  
1 1 1 8  8  13 o 47.817  0.6278 22.889  0.5964  23.075  0.8006  22.658  0.8940  48.035  0.8333 47.599  0.9391 0.4367065      1.255545  
1 1 1 8  8  14 o 97.547  0.7808 95.130  1.5228  93.976  2.1195  96.361  2.1894  96.936  1.0932 98.158  1.1152 -1.222496      1.561698  
1 1 1 8  8  15 o 98.820  0.7913 97.629  1.5634  96.183  2.1785  99.163  2.2449  98.067  1.1107 99.574  1.1272 -1.507378      1.582520  
1 1 1 8  8  16 o 85.671  0.7309 73.401  1.2522  73.615  1.7875  73.194  1.7547  85.794  1.0418 85.549  1.0255 0.2450562      1.461855  
1 1 1 8  8  17 o 109.418 0.7296 119.737 1.5966  119.272 2.2520  120.207 2.2639  109.204 1.0311 109.632 1.0325 -0.4274368     1.459185  
1 1 1 8  8  18 o 176.193 1.0459 310.402 3.6837  314.742 5.3096  306.374 5.1150  177.379 1.4967 175.007 1.4614 2.372375       2.091807  
1 1 1 8  8  19 o 130.804 0.8305 171.026 2.1709  173.875 3.1423  168.425 3.0027  131.845 1.1917 129.763 1.1570 2.081909       1.660926  
1 1 1 8  8  20 o 291.373 1.6549 849.759 9.6408  840.661 13.439  859.404 13.838  289.770 2.3190 292.976 2.3616 -3.206207      3.309774  
1 1 1 8  8  21 o 78.736  0.7150 62.009  1.1052  62.016  1.7378  62.005  1.4322  78.737  1.1035 78.734  0.9095 0.3189087E-02  1.430044  
1 1 1 8  8  22 o 70.607  0.7600 49.880  1.0731  49.467  1.5299  50.280  1.5055  70.319  1.0878 70.895  1.0618 -0.5760880     1.520097  
1 1 1 8  8  23 o 87.960  0.6912 76.735  1.1690  79.771  1.9597  75.058  1.4566  89.295  1.0973 86.625  0.8407 2.670303       1.382391  
1 1 1 8  8  24 o 120.440 0.8159 145.731 1.9202  142.362 3.0425  147.961 2.4755  119.270 1.2755 121.610 1.0178 -2.339622      1.631795  
1 1 1 8  8  25 o 90.718  0.7121 82.215  1.2503  82.861  2.0485  81.831  1.5785  90.996  1.1256 90.441  0.8727 0.5544968      1.424258  
1 1 1 8  8  26 o 85.546  0.7023 73.544  1.1718  71.757  1.8660  74.708  1.5056  84.678  1.1018 86.413  0.8712 -1.735703      1.404617  
1 1 1 8  8  27 o 45.374  0.7268 20.454  0.6399  21.200  1.0483  20.011  0.8079  46.025  1.1388 44.722  0.9033 1.302292       1.453558  
1 1 1 8  8  28 o 93.130  0.7721 86.727  1.4222  87.377  2.1830  86.248  1.8747  93.426  1.1683 92.833  1.0097 0.5929871      1.544169  
1 1 1 8  8  29 o 22.283  1.3970 4.7754  0.5951  5.6700  1.0363  4.3352  0.7269  23.769  2.1800 20.797  1.7477 2.971727       2.794067  
1 1 1 8  8  30 o 79.316  0.7222 63.287  1.1148  61.565  1.7842  64.390  1.4278  78.418  1.1377 80.215  0.8900 -1.797211      1.444427  
1 1 1 8  8  31 o 34.271  1.1176 11.686  0.7218  12.033  1.2604  11.517  0.8804  34.634  1.8196 33.909  1.2982 0.7245941      2.235236  
1 1 1 8  8  32 o 103.249 0.9978 106.818 2.0232  106.699 2.6236  106.992 3.1780  103.201 1.2711 103.298 1.5383 -0.9736633E-01 1.995509  
1 1 1 8  8  33 o 24.569  1.2966 5.9222  0.6283  6.9614  0.9946  5.2320  0.8105  26.316  1.8897 22.822  1.7758 3.494833       2.593174  
1 1 1 8  8  34 o 30.691  1.0809 9.7033  0.6355  8.5153  1.0246  10.446  0.8101  29.105  1.7601 32.278  1.2550 -3.172230      2.161718  
1 1 1 8  8  35 o 17.832  1.8881 3.5939  0.5921  2.3312  0.9581  4.3742  0.7532  14.819  3.3160 20.845  1.8066 -6.026124      3.776218  
1 1 1 8  8  36 o 39.571  0.9299 15.717  0.7120  15.774  1.1655  15.682  0.8994  39.606  1.4714 39.535  1.1375 0.7125473E-01  1.859770  
1 1 1 8  8  37 o 32.780  1.0267 10.702  0.6540  11.334  1.0721  10.327  0.8253  33.516  1.5994 32.043  1.2878 1.473045       2.053405  
1 1 1 8  8  38 o 35.157  1.1455 12.062  0.7627  13.870  1.3483  11.211  0.9249  36.972  1.8234 33.342  1.3869 3.630180       2.290926  
1 1 1 8  8  39 f 19.567  1.5133 3.9509  0.5711  3.8790  0.9349  3.9937  0.7214  19.351  2.4158 19.783  1.8232 -0.4320602     3.026539  
1 1 1 8  8  40 f 16.389  1.8083 2.9423  0.5496  2.5535  0.8848  3.1865  0.7013  15.210  3.0160 17.569  1.9958 -2.359273      3.616550  
1 1 1 8  8  41 o 16.657  1.8828 3.2179  0.5624  2.2512  0.9031  3.8305  0.7189  14.060  3.2703 19.254  1.8668 -5.194107      3.765573  
1 1 1 8  8  42 o 30.555  1.0650 9.3005  0.6316  10.887  1.0557  8.4161  0.7881  32.447  1.6269 28.663  1.3748 3.783569       2.129965  
1 1 1 8  8  43 o 10.713  2.2016 1.4329  0.5427  0.6841  0.8795  1.8933  0.6897  8.6153  3.4227 12.811  2.7702 -4.196062      4.403294  
1 1 1 8  8  44 o 11.896  2.4261 1.7819  0.6052  2.0008  0.9198  1.6147  0.8037  12.462  3.5298 11.330  3.3292 1.131866       4.852164  
1 1 1 8  8  45 o 15.365  2.7032 3.6056  0.8186  2.7384  1.6456  3.8908  0.9436  12.461  4.7497 18.270  2.5825 -5.808784      5.406416  
1 1 1 8  8  46 o 9.2191  2.5236 1.0995  0.7304  1.7603  0.9694  0.2315  1.1110  10.892  3.7119 7.5459  3.4201 3.346462       5.047275  
1 1 1 8  8  47 o 5.5005  1.8654 -0.6494 0.6012  -1.0401 0.9217  -0.3601 0.7932  5.3229  2.6021 5.6780  2.6734 -0.3550997     3.730704  
1 1 1 8  9  0  o 269.152 3.0066 724.842 16.180  724.842 16.180  724.842 16.180  269.152 3.0066 269.152 3.0066 -0.000000      0.000000  
1 1 1 8  9  1  o 113.489 1.3005 0.0000  0.0000  ?       ?       128.807 2.9517  ?       ?      113.489 1.3005 ?              ?         
1 1 1 8  9  2  o 297.468 3.3137 885.739 19.714  887.261 27.956  884.234 27.804  297.721 4.6950 297.214 4.6774 0.5071716      6.627343  
1 1 1 8  9  3  f 548.655 6.0989 3020.40 66.919  3006.77 94.020  3034.38 95.268  547.410 8.5877 549.901 8.6623 -2.491028      12.19775  
1 1 1 8  9  4  o 263.214 2.5837 687.437 12.644  708.990 22.670  677.705 15.233  266.154 4.2589 260.275 2.9263 5.879089       5.167352  
1 1 1 8  9  5  o 88.616  1.1975 78.534  2.1224  78.534  2.1224  ?       ?       88.616  1.1975 ?       ?      ?              ?         
1 1 1 8  9  6  o 274.017 2.1861 751.226 11.980  752.000 16.958  750.455 16.928  274.158 3.0928 273.876 3.0904 0.2817383      4.372139  
1 1 1 8  9  7  o 381.562 2.5326 1453.53 17.399  1449.17 20.523  1464.66 32.805  380.605 2.6961 382.518 4.2880 -1.912994      5.065208  
1 1 1 8  9  8  o 120.089 1.0053 138.220 2.2138  129.967 2.6126  159.235 4.1691  113.999 1.1459 126.179 1.6520 -12.18015      2.010558  
1 1 1 8  9  9  o 213.772 1.2696 456.282 5.2202  454.217 6.5327  459.931 8.6826  213.109 1.5327 214.434 2.0245 -1.325333      2.539280  
1 1 1 8  9  10 o 239.103 1.3607 571.274 6.4996  560.854 8.9479  582.914 9.4568  236.798 1.8893 241.408 1.9587 -4.610168      2.721412  
1 1 1 8  9  11 o 223.626 1.2789 499.628 5.7127  489.596 7.8525  510.908 8.3264  221.245 1.7746 226.008 1.8421 -4.762405      2.557813  
1 1 1 8  9  12 o 359.679 2.0155 1294.42 14.498  1299.27 20.602  1289.67 20.406  360.345 2.8587 359.012 2.8420 1.332825       4.031003  
1 1 1 8  9  13 o 409.790 2.2893 1680.68 18.760  1670.81 26.306  1690.90 26.762  408.568 3.2193 411.012 3.2556 -2.443817      4.578527  
1 1 1 8  9  14 o 75.500  0.7039 56.991  1.0627  58.009  1.5200  56.018  1.4864  76.160  0.9979 74.841  0.9930 1.318611       1.407813  
1 1 1 8  9  15 o 54.494  0.8818 29.282  0.9386  31.594  1.5230  27.866  1.1920  56.203  1.3549 52.784  1.1291 3.418190       1.763662  
1 1 1 8  9  16 o 166.166 0.9922 276.159 3.2972  274.608 4.6319  277.752 4.6945  165.693 1.3977 166.639 1.4086 -0.9456024     1.984382  
1 1 1 8  9  17 o 176.964 1.0474 313.085 3.7048  318.028 5.3508  308.532 5.1348  178.304 1.5005 175.624 1.4619 2.680679       2.094863  
1 1 1 8  9  18 o 48.368  0.6409 23.394  0.6197  23.527  0.8910  23.270  0.8624  48.501  0.9186 48.235  0.8939 0.2659950      1.281731  
1 1 1 8  9  19 o 116.407 0.7676 135.536 1.7871  134.966 2.5212  136.112 2.5334  116.161 1.0852 116.653 1.0859 -0.4922333     1.535191  
1 1 1 8  9  20 o 114.007 0.8147 129.877 1.8391  131.027 2.8126  129.018 2.4307  114.445 1.2288 113.570 1.0701 0.8753662      1.629434  
1 1 1 8  9  21 o 37.917  0.7615 14.264  0.5727  15.259  0.8792  13.531  0.7547  39.055  1.1257 36.779  1.0260 2.275826       1.523079  
1 1 1 8  9  22 o 98.619  0.8361 97.189  1.6479  94.253  2.2792  100.404 2.3855  97.061  1.1741 100.177 1.1906 -3.116196      1.672164  
1 1 1 8  9  23 f 104.125 0.7341 108.359 1.5278  105.474 2.1153  111.506 2.2091  102.678 1.0301 105.573 1.0462 -2.894463      1.468196  
1 1 1 8  9  24 o 49.087  0.6763 23.621  0.6390  25.860  1.0801  22.416  0.7926  50.837  1.0624 47.337  0.8372 3.500473       1.352597  
1 1 1 8  9  25 o 68.538  0.6632 47.278  0.8875  45.673  1.4053  48.343  1.1447  67.561  1.0400 69.515  0.8234 -1.954765      1.326488  
1 1 1 8  9  26 o 63.279  0.6736 40.273  0.8306  39.123  1.3242  41.020  1.0665  62.526  1.0589 64.032  0.8328 -1.506275      1.347174  
1 1 1 8  9  27 o 72.160  0.6883 52.296  0.9670  51.248  1.5492  52.966  1.2378  71.559  1.0825 72.760  0.8506 -1.200813      1.376666  
1 1 1 8  9  28 o 52.412  0.8492 27.566  0.8430  27.303  1.4433  27.702  1.0386  52.212  1.3822 52.613  0.9871 -0.4005241     1.698437  
1 1 1 8  9  29 o 20.028  1.5517 4.0863  0.5649  3.8802  1.0319  4.1745  0.6750  19.646  2.6262 20.410  1.6536 -0.7639198     3.103409  
1 1 1 8  9  30 f 44.323  0.7940 19.831  0.6826  18.981  1.0971  20.368  0.8718  43.535  1.2601 45.111  0.9663 -1.576260      1.587908  
1 1 1 8  9  31 o 44.203  1.1141 19.580  0.9842  19.913  1.4243  19.275  1.3615  44.562  1.5981 43.845  1.5526 0.7166138      2.228117  
1 1 1 8  9  32 o 36.198  1.0520 13.133  0.7614  13.544  1.0846  12.735  1.0691  36.756  1.4754 35.640  1.4999 1.116558       2.103908  
1 1 1 8  9  33 o 39.030  0.9105 15.241  0.6857  15.389  1.1321  15.155  0.8617  39.167  1.4453 38.893  1.1078 0.2740173      1.820978  
1 1 1 8  9  34 o 48.600  0.8288 23.809  0.7812  23.135  1.2609  24.229  0.9952  48.024  1.3128 49.177  1.0119 -1.152950      1.657519  
1 1 1 8  9  35 o 37.128  0.9484 13.704  0.6827  14.368  1.1235  13.315  0.8597  37.819  1.4854 36.437  1.1796 1.381638       1.896794  
1 1 1 8  9  36 o 18.930  1.6314 3.7753  0.5840  3.1632  0.9520  4.1447  0.7395  17.600  2.7047 20.261  1.8250 -2.661301      3.262880  
1 1 1 8  9  37 o 39.330  0.9172 15.680  0.6977  15.112  1.1311  16.029  0.8865  38.718  1.4607 39.943  1.1098 -1.225193      1.834435  
1 1 1 8  9  38 o 30.817  1.2445 9.8346  0.7189  9.0324  1.2285  10.252  0.8866  29.759  2.0642 31.875  1.3907 -2.116518      2.488950  
1 1 1 8  9  39 o 20.672  1.4410 4.3080  0.5788  4.7756  0.9566  4.0380  0.7270  21.482  2.2265 19.862  1.8300 1.619856       2.882000  
1 1 1 8  9  40 o 6.2314  1.9950 -0.3567 0.5168  -0.0523 0.8418  -0.5407 0.6546  7.1159  3.1136 5.3469  2.4951 1.769042       3.989984  
1 1 1 8  9  41 o 9.4719  2.1757 0.9574  0.5321  0.1206  0.8579  1.4805  0.6783  7.4768  3.2052 11.467  2.9431 -3.990240      4.351462  
1 1 1 8  9  42 o 15.147  1.9461 2.6346  0.5492  2.3562  0.8977  2.8010  0.6942  14.088  3.2500 16.207  2.1417 -2.118543      3.892206  
1 1 1 8  9  43 o 9.3543  2.3676 0.9991  0.5571  0.8889  0.9128  1.0645  0.7032  9.1684  3.5252 9.5402  3.1614 -0.3717928     4.735102  
1 1 1 8  9  44 o 16.185  2.2293 2.9582  0.6709  4.1284  1.1608  2.3712  0.8222  18.353  3.2808 14.017  3.0191 4.336308       4.458560  
1 1 1 8  9  45 o 6.1391  2.0581 -0.5008 0.6426  -0.8403 1.1445  -0.3445 0.7766  6.4248  3.0842 5.8534  2.7261 0.5713329      4.116282  
1 1 1 8  9  46 o 9.0127  2.4453 1.1080  0.6151  1.2498  0.9395  1.0017  0.8137  9.3407  3.5805 8.6846  3.3313 0.6560631      4.890608  
1 1 1 8  10 0  o 223.674 2.5500 500.578 11.404  500.578 11.404  500.578 11.404  223.674 2.5500 223.674 2.5500 0.000000       0.000000  
1 1 1 8  10 1  o 301.616 1.8332 910.020 10.941  909.979 14.460  910.075 16.735  301.615 2.3972 301.616 2.7742 -0.1251221E-02 3.666375  
1 1 1 8  10 2  o 292.105 2.6411 847.783 12.085  844.120 13.407  863.659 27.912  290.498 2.3076 293.713 4.7515 -3.214569      5.282234  
1 1 1 8  10 3  o 336.453 3.0033 1131.87 16.066  1131.10 17.923  1135.03 36.244  336.257 2.6651 336.650 5.3831 -0.3938293     6.006686  
1 1 1 8  10 4  o 222.919 1.4749 496.908 6.5738  491.979 9.1653  502.129 9.4340  221.781 2.0663 224.056 2.1053 -2.275253      2.949871  
1 1 1 8  10 5  o 162.523 1.3906 264.177 4.5198  265.565 6.4284  262.820 6.3561  162.945 1.9726 162.100 1.9605 0.8440094      2.781157  
1 1 1 8  10 6  o 197.198 1.3231 388.948 5.2184  389.026 7.3802  388.870 7.3795  197.218 1.8711 197.178 1.8713 0.3967285E-01  2.646245  
1 1 1 8  10 7  o 284.025 1.6601 806.068 9.1041  803.557 11.458  810.369 14.993  283.437 2.0213 284.613 2.6339 -1.175507      3.320129  
1 1 1 8  10 8  o 40.964  0.4962 16.754  0.4062  17.511  0.5890  16.068  0.5609  41.845  0.7038 40.084  0.6997 1.761246       0.9924531 
1 1 1 8  10 9  o 411.231 2.2954 1692.17 18.878  1698.09 26.823  1686.36 26.574  411.943 3.2557 410.519 3.2366 1.424011       4.590723  
1 1 1 8  10 10 o 111.159 0.9503 123.318 2.1079  127.302 3.1042  119.908 2.8715  112.821 1.3757 109.496 1.3112 3.324997       1.900518  
1 1 1 8  10 11 o 342.169 1.9191 1171.19 13.130  1160.96 18.328  1181.98 18.819  340.636 2.6902 343.702 2.7377 -3.066559      3.838242  
1 1 1 8  10 12 o 93.690  0.6557 87.783  1.2286  88.008  1.7443  87.562  1.7309  93.809  0.9297 93.571  0.9249 0.2383270      1.311420  
1 1 1 8  10 13 o 43.223  0.7612 17.785  0.6420  23.692  1.0511  14.270  0.8109  48.672  1.0798 37.773  1.0733 10.89850       1.522495  
1 1 1 8  10 14 o 149.628 1.0517 223.542 3.1418  230.298 4.6080  217.673 4.2948  151.737 1.5184 147.520 1.4557 4.216461       2.103469  
1 1 1 8  10 15 o 147.645 0.9781 216.817 2.8293  212.164 3.6327  223.993 4.5110  145.645 1.2471 149.644 1.5073 -3.998703      1.956288  
1 1 1 8  10 16 o 218.393 1.2631 477.152 5.5167  475.584 7.7663  478.749 7.8377  218.031 1.7810 218.754 1.7914 -0.7235565     2.526112  
1 1 1 8  10 17 o 110.635 0.7868 122.655 1.7342  119.601 2.5495  125.284 2.3658  109.350 1.1658 111.920 1.0569 -2.569824      1.573549  
1 1 1 8  10 18 o 150.812 0.9228 227.517 2.7833  227.593 3.9351  227.440 3.9371  150.838 1.3044 150.787 1.3055 0.5097961E-01  1.845523  
1 1 1 8  10 19 o 127.285 0.8168 162.000 2.0784  164.104 2.9911  160.037 2.8900  128.083 1.1677 126.486 1.1424 1.596375       1.633566  
1 1 1 8  10 20 o 133.158 0.8435 177.345 2.2460  179.111 3.2169  175.666 3.1371  133.805 1.2021 132.512 1.1837 1.292450       1.687074  
1 1 1 8  10 21 o 49.829  0.6420 24.831  0.6395  25.022  0.9192  24.652  0.8903  50.014  0.9190 49.644  0.8967 0.3706207      1.283952  
1 1 1 8  10 22 o 71.795  0.7589 51.566  1.0894  51.623  1.5597  51.511  1.5222  71.833  1.0856 71.756  1.0607 0.7704163E-01  1.517783  
1 1 1 8  10 23 o 86.401  0.6829 74.687  1.1800  74.493  1.6800  74.876  1.6577  86.290  0.9735 86.512  0.9581 -0.2221832     1.365862  
1 1 1 8  10 24 o 58.106  0.6570 33.766  0.7630  34.110  1.1026  33.449  1.0569  58.389  0.9441 57.822  0.9139 0.5674896      1.314039  
1 1 1 8  10 25 o 37.769  0.7712 13.962  0.5654  15.544  0.9386  13.061  0.7084  39.409  1.1908 36.129  0.9803 3.279869       1.542410  
1 1 1 8  10 26 o 49.965  0.7037 25.265  0.6864  23.586  1.0763  26.416  0.8913  48.547  1.1085 51.384  0.8672 -2.837391      1.407435  
1 1 1 8  10 27 f 59.826  0.7258 35.678  0.8576  36.706  1.3299  34.946  1.1221  60.558  1.0981 59.095  0.9494 1.462807       1.451601  
1 1 1 8  10 28 o 60.973  0.8278 37.482  0.9619  36.331  1.6166  38.112  1.1969  60.233  1.3420 61.713  0.9697 -1.479465      1.655679  
1 1 1 8  10 29 o 108.866 0.8053 118.521 1.6967  119.165 2.7784  118.138 2.1427  109.087 1.2735 108.646 0.9861 0.4408646      1.610632  
1 1 1 8  10 30 f 79.476  0.7692 63.231  1.2114  63.246  1.8425  63.219  1.6077  79.479  1.1591 79.473  1.0115 0.5264282E-02  1.538384  
1 1 1 8  10 31 o 52.380  1.0363 27.359  1.0824  29.464  1.6084  25.616  1.4634  54.210  1.4835 50.550  1.4475 3.660336       2.072689  
1 1 1 8  10 32 o 62.321  0.7587 38.633  0.9139  39.914  1.5112  37.895  1.1475  63.118  1.1971 61.524  0.9326 1.594051       1.517460  
1 1 1 8  10 33 o 43.555  0.8645 18.907  0.7268  19.429  1.2040  18.608  0.9116  44.013  1.3678 43.098  1.0576 0.9141769      1.728990  
1 1 1 8  10 34 o 14.457  2.0260 1.9761  0.5657  3.3290  0.9424  1.2138  0.7073  18.124  2.5997 10.789  3.1082 7.334969       4.052082  
1 1 1 8  10 35 o 57.660  0.7867 33.149  0.8760  34.069  1.4494  32.619  1.0995  58.267  1.2438 57.053  0.9636 1.213390       1.573387  
1 1 1 8  10 36 o 36.842  0.9429 13.584  0.6754  13.934  1.0979  13.372  0.8566  37.198  1.4758 36.486  1.1739 0.7116432      1.885756  
1 1 1 8  10 37 o 23.935  1.2967 5.9744  0.5928  5.1812  0.9570  6.4683  0.7552  22.553  2.1216 25.317  1.4915 -2.763466      2.593403  
1 1 1 8  10 38 o 28.856  1.2808 8.1926  0.6936  9.2727  1.2448  7.7063  0.8353  30.117  2.0666 27.596  1.5134 2.521259       2.561515  
1 1 1 8  10 39 o 18.033  1.6798 3.4236  0.5952  3.2076  0.9129  3.5834  0.7851  17.453  2.6152 18.612  2.1091 -1.158392      3.359663  
1 1 1 8  10 40 o 11.576  2.2452 1.4969  0.5243  1.5603  0.8548  1.4586  0.6638  11.716  3.4304 11.435  2.8977 0.2807884      4.490432  
1 1 1 8  10 41 o 25.214  1.1961 6.4417  0.5854  7.0249  0.9671  6.1045  0.7354  26.020  1.8583 24.408  1.5065 1.612528       2.392257  
1 1 1 8  10 42 o 4.9819  1.7171 -1.1234 0.5191  -0.8421 0.8449  -1.2940 0.6580  5.6632  2.7019 4.3006  2.1197 1.362655       3.434184  
1 1 1 8  10 43 o 14.155  2.0779 2.3575  0.5604  2.3397  0.9222  2.3678  0.7056  13.686  3.3839 14.624  2.4124 -0.9382706     4.155760  
1 1 1 8  10 44 o 17.801  2.1651 3.9335  0.6809  3.4267  1.1934  4.1781  0.8292  16.060  3.7749 19.543  2.1214 -3.483644      4.330180  
1 1 1 8  10 45 o 8.5669  2.4150 0.8451  0.6439  0.2748  1.1383  1.1136  0.7809  7.8372  3.5109 9.2966  3.3170 -1.459442      4.829961  
1 1 1 8  10 46 o 14.883  2.2191 2.9418  0.6311  2.9423  0.9879  2.9415  0.8203  14.468  3.4565 15.299  2.7839 -0.8306446     4.438196  
1 1 1 8  11 0  o 748.349 5.8784 5606.61 87.969  5606.61 87.969  5606.61 87.969  748.349 5.8784 748.349 5.8784 0.000000       0.000000  
1 1 1 8  11 1  o 244.801 1.7100 601.682 7.9273  606.425 9.7715  592.549 13.558  246.230 1.9842 243.371 2.7855 2.859009       3.419986  
1 1 1 8  11 2  o 488.500 3.3383 2389.23 30.722  2389.15 37.595  2389.38 53.302  488.589 3.8473 488.410 5.4567 0.1788330      6.676588  
1 1 1 8  11 3  o 210.051 1.5055 438.228 5.8450  433.315 7.0122  449.413 10.580  208.146 1.6844 211.956 2.4959 -3.810913      3.011084  
1 1 1 8  11 4  o 311.683 2.1505 974.211 12.677  978.903 15.593  965.066 21.771  312.819 2.4923 310.546 3.5052 2.272461       4.300960  
1 1 1 8  11 5  o 108.584 0.9528 116.112 1.9606  112.470 2.3961  123.493 3.4107  106.048 1.1297 111.120 1.5347 -5.072006      1.905662  
1 1 1 8  11 6  o 98.740  0.7634 97.509  1.5072  97.137  2.1503  97.869  2.1131  98.554  1.0909 98.926  1.0680 -0.3710709     1.526706  
1 1 1 8  11 7  o 109.482 0.6954 119.845 1.5225  121.260 2.1773  118.491 2.1299  110.115 0.9886 108.850 0.9784 1.264656       1.390896  
1 1 1 8  11 8  o 184.695 1.3466 340.800 4.9670  367.409 7.1489  315.968 6.9061  191.657 1.8650 177.733 1.9428 13.92442       2.693120  
1 1 1 8  11 9  o 189.809 1.4124 356.388 5.1604  346.197 6.4295  374.839 8.6510  186.044 1.7280 193.574 2.2346 -7.529648      2.824727  
1 1 1 8  11 10 o 162.821 0.9627 265.144 3.1351  265.550 4.4372  264.740 4.4301  162.945 1.3616 162.696 1.3615 0.2488403      1.925485  
1 1 1 8  11 11 f 212.403 1.2227 451.204 5.1933  447.716 7.2620  454.855 7.4297  211.564 1.7163 213.243 1.7421 -1.679123      2.445492  
1 1 1 8  11 12 o 237.534 1.3590 564.341 6.4548  569.608 9.2354  559.311 9.0251  238.617 1.9352 236.451 1.9085 2.165405       2.717936  
1 1 1 8  11 13 o 489.994 2.7328 2403.16 26.759  2365.11 36.977  2445.01 38.773  485.936 3.8048 494.051 3.9240 -8.115051      5.465682  
1 1 1 8  11 14 f 175.045 1.1988 306.484 4.1965  304.789 5.8860  308.235 5.9847  174.553 1.6860 175.536 1.7047 -0.9832306     2.397631  
1 1 1 8  11 15 o 118.022 0.8319 138.969 1.9342  137.331 2.5190  141.321 3.0193  117.179 1.0748 118.865 1.2700 -1.686340      1.663806  
1 1 1 8  11 16 o 326.817 1.8425 1068.95 12.039  1058.15 16.781  1080.40 17.282  325.120 2.5807 328.513 2.6304 -3.393005      3.685000  
1 1 1 8  11 17 o 244.957 1.5183 600.768 7.3658  598.950 11.220  602.145 9.7644  244.616 2.2935 245.297 1.9903 -0.6809235     3.036679  
1 1 1 8  11 18 o 81.236  0.6414 66.001  1.0420  66.386  1.4840  65.626  1.4634  81.470  0.9108 81.002  0.9033 0.4678955      1.282759  
1 1 1 8  11 19 o 52.932  0.6231 27.971  0.6589  26.243  0.9115  29.862  0.9535  51.223  0.8897 54.641  0.8725 -3.418167      1.246166  
1 1 1 8  11 20 o 167.472 1.0091 280.647 3.3799  281.419 4.8037  279.889 4.7565  167.700 1.4322 167.244 1.4220 0.4559479      2.018288  
1 1 1 8  11 21 o 78.155  0.6868 61.192  1.0720  63.501  1.4954  58.751  1.5375  79.675  0.9384 76.636  1.0031 3.039436       1.373655  
1 1 1 8  11 22 o 147.805 1.0743 218.612 3.1745  221.006 4.5654  216.371 4.4171  148.587 1.5363 147.024 1.5022 1.563095       2.148639  
1 1 1 8  11 23 o 101.061 0.7315 102.128 1.4778  100.105 2.0531  104.302 2.1289  100.024 1.0263 102.099 1.0426 -2.074593      1.462950  
1 1 1 8  11 24 o 140.945 0.8972 198.685 2.5269  202.414 3.6633  195.301 3.4901  142.203 1.2881 139.686 1.2493 2.516907       1.794382  
1 1 1 8  11 25 o 63.998  0.6638 40.909  0.8485  42.287  1.2395  39.695  1.1638  65.010  0.9534 62.987  0.9239 2.023026       1.327561  
1 1 1 8  11 26 o 88.166  0.7172 77.867  1.2312  77.430  1.9793  78.143  1.5725  87.956  1.1252 88.375  0.8897 -0.4181976     1.434413  
1 1 1 8  11 27 o 99.672  0.8983 99.408  1.7004  99.673  2.9039  99.270  2.0975  99.753  1.4555 99.591  1.0531 0.1620560      1.796544  
1 1 1 8  11 28 o 154.073 1.1440 237.070 3.1801  239.695 5.9789  236.034 3.7554  154.600 1.9337 153.546 1.2229 1.053864       2.287903  
1 1 1 8  11 29 o 80.095  0.7608 63.926  1.2023  65.984  1.8729  62.485  1.5680  81.180  1.1536 79.011  0.9922 2.168976       1.521593  
1 1 1 8  11 30 o 30.451  1.2452 9.0631  0.7394  10.362  1.2164  8.3019  0.9313  32.129  1.8929 28.773  1.6183 3.355740       2.490380  
1 1 1 8  11 31 o 58.416  0.9010 33.515  0.9880  36.115  1.7568  32.312  1.1948  60.024  1.4634 56.808  1.0516 3.216160       1.802063  
1 1 1 8  11 32 o 17.632  1.7075 3.1923  0.5761  2.9327  0.9442  3.3462  0.7271  17.027  2.7728 18.238  1.9933 -1.211361      3.414939  
1 1 1 8  11 33 f 47.539  0.8282 22.657  0.7634  22.638  1.2422  22.668  0.9676  47.509  1.3074 47.568  1.0171 -0.5970764E-01 1.656405  
1 1 1 8  11 34 o 30.451  1.0790 9.3575  0.6394  9.1363  1.0242  9.4987  0.8185  30.137  1.6993 30.764  1.3302 -0.6270123     2.158034  
1 1 1 8  11 35 o 48.222  0.9441 22.113  0.8132  26.172  1.6094  20.722  0.9423  50.989  1.5782 45.456  1.0365 5.532722       1.888166  
1 1 1 8  11 36 o 19.357  1.5092 3.6246  0.5699  4.7921  0.9360  2.9367  0.7185  21.712  2.1556 17.002  2.1130 4.709682       3.018476  
1 1 1 8  11 37 o 25.156  1.1859 6.4246  0.5816  6.3274  0.9286  6.4874  0.7462  24.963  1.8599 25.349  1.4718 -0.3853531     2.371777  
1 1 1 8  11 38 o 18.286  1.9287 3.5846  0.6415  3.4029  1.1029  3.6775  0.7886  17.648  3.2462 18.925  2.0835 -1.276522      3.857344  
1 1 1 8  11 39 o 29.958  1.1143 9.1187  0.6585  9.3763  1.0248  8.9376  0.8595  30.271  1.6926 29.644  1.4497 0.6268406      2.228613  
1 1 1 8  11 40 o 23.421  1.2440 5.5009  0.5679  6.2918  0.9351  5.0388  0.7148  24.666  1.8956 22.176  1.6116 2.490637       2.488028  
1 1 1 8  11 41 f 7.6511  2.2088 0.3874  0.5305  0.1959  0.8660  0.5024  0.6712  7.5646  3.2308 7.7377  3.0129 -0.1731172     4.417643  
1 1 1 8  11 42 o 16.135  1.8508 2.9248  0.5559  2.8544  0.9189  2.9654  0.6981  15.615  3.0512 16.655  2.0958 -1.039485      3.701666  
1 1 1 8  11 43 o 14.429  2.1430 2.5484  0.6019  2.1057  0.9208  2.8788  0.7953  12.817  3.4961 16.040  2.4792 -3.222951      4.285921  
1 1 1 8  11 44 o 7.4151  2.1899 0.2124  0.6355  -1.2809 1.0931  0.9746  0.7810  5.9065  2.8770 8.9236  3.3024 -3.017048      4.379835  
1 1 1 8  11 45 o 13.407  2.5703 2.3602  0.6668  3.1335  1.1996  2.0145  0.8021  14.477  4.0090 12.336  3.2179 2.140579       5.140653  
1 1 1 8  11 46 o 7.7259  2.3449 0.6145  0.6520  0.8142  0.9383  0.4280  0.9066  8.1383  3.4142 7.3135  3.2153 0.8247824      4.689857  
1 1 1 8  12 0  o 101.383 1.4692 102.856 2.9776  102.856 2.9776  102.856 2.9776  101.383 1.4692 101.383 1.4692 0.000000       0.000000  
1 1 1 8  12 1  o 327.957 2.2469 1082.90 14.084  1053.18 23.543  1099.47 17.576  324.402 3.6287 331.513 2.6508 -7.111450      4.493805  
1 1 1 8  12 2  o 296.436 2.0669 876.212 11.438  887.468 20.264  870.949 13.856  297.801 3.4023 295.070 2.3479 2.731476       4.133790  
1 1 1 8  12 3  o 76.438  0.7638 58.236  0.9960  58.807  2.0421  58.057  1.1409  76.682  1.3315 76.194  0.7487 0.4873886      1.527582  
1 1 1 8  12 4  o 110.703 0.7063 122.305 1.5615  118.014 2.1401  127.190 2.2834  108.631 0.9850 112.775 1.0124 -4.143929      1.412502  
1 1 1 8  12 5  o 86.963  0.8505 74.423  1.3722  72.483  1.6456  78.851  2.4858  85.134  0.9665 88.792  1.3998 -3.657928      1.701011  
1 1 1 8  12 6  o 138.401 1.0659 191.061 2.7269  190.232 3.2771  192.928 4.9167  137.918 1.1880 138.884 1.7701 -0.9660034     2.131812  
1 1 1 8  12 7  o 310.205 1.8034 963.896 10.858  967.660 13.797  957.773 17.599  311.019 2.2181 309.391 2.8441 1.627502       3.606756  
1 1 1 8  12 8  o 166.276 1.2771 277.850 4.2267  296.635 5.8383  257.160 6.1270  172.212 1.6951 160.340 1.9106 11.87234       2.554187  
1 1 1 8  12 9  o 71.444  0.5922 51.108  0.8449  52.411  1.1719  49.698  1.2192  72.393  0.8094 70.495  0.8647 1.898888       1.184417  
1 1 1 8  12 10 o 81.964  0.7345 66.893  1.2013  72.753  1.7657  61.843  1.6392  85.291  1.0351 78.636  1.0422 6.654686       1.468912  
1 1 1 8  12 11 o 102.785 0.7283 105.832 1.4930  108.247 2.0499  103.103 2.1789  104.036 0.9852 101.533 1.0730 2.503136       1.456679  
1 1 1 8  12 12 o 194.471 1.1313 378.297 4.4002  378.559 6.2279  378.036 6.2178  194.538 1.6007 194.404 1.5992 0.1344299      2.262666  
1 1 1 8  12 13 o 137.153 1.2060 184.079 3.2091  204.620 5.3330  172.418 4.0181  143.016 1.8645 131.290 1.5302 11.72626       2.412017  
1 1 1 8  12 14 o 94.563  0.7793 89.371  1.4730  91.285  2.1274  87.609  2.0416  95.535  1.1134 93.592  1.0907 1.942841       1.558635  
1 1 1 8  12 15 o 70.221  0.8628 47.044  1.1419  56.078  2.0531  42.998  1.3740  74.874  1.3710 65.567  1.0478 9.306885       1.725571  
1 1 1 8  12 16 o 260.815 1.4874 680.656 7.7570  674.858 10.836  686.751 11.110  259.677 2.0864 261.952 2.1205 -2.274841      2.974819  
1 1 1 8  12 17 o 163.206 0.9831 266.379 3.2077  269.797 4.6103  263.172 4.4659  164.220 1.4037 162.192 1.3767 2.027374       1.966153  
1 1 1 8  12 18 o 117.297 0.7715 137.574 1.8094  135.666 2.5194  139.607 2.6002  116.457 1.0817 118.137 1.1005 -1.679123      1.543088  
1 1 1 8  12 19 o 98.708  0.6996 97.463  1.3811  97.534  1.9622  97.394  1.9443  98.744  0.9936 98.673  0.9852 0.7066345E-01  1.399240  
1 1 1 8  12 20 o 122.707 0.8024 150.637 1.9691  150.615 2.7891  150.659 2.7804  122.698 1.1366 122.716 1.1328 -0.1790619E-01 1.604728  
1 1 1 8  12 21 o 177.194 1.0631 314.205 3.7666  316.970 5.3943  311.573 5.2616  177.954 1.5157 176.435 1.4911 1.518738       2.126156  
1 1 1 8  12 22 o 29.753  1.0293 8.8941  0.6100  8.4090  0.8883  9.3268  0.8390  28.981  1.5326 30.525  1.3743 -1.544188      2.058536  
1 1 1 8  12 23 o 57.374  0.6550 32.898  0.7511  33.877  1.0873  32.004  1.0387  58.189  0.9343 56.558  0.9183 1.630959       1.310027  
1 1 1 8  12 24 o 74.112  0.6675 54.915  0.9885  55.894  1.4337  54.027  1.3648  74.740  0.9591 73.483  0.9287 1.257103       1.335060  
1 1 1 8  12 25 o 70.713  0.6719 50.030  0.9500  50.126  1.3567  49.938  1.3308  70.779  0.9584 70.647  0.9419 0.1321793      1.343749  
1 1 1 8  12 26 f 144.350 1.0024 208.053 2.8567  204.794 3.7372  212.633 4.4307  143.011 1.3066 145.689 1.5206 -2.677368      2.004877  
1 1 1 8  12 27 o 71.296  0.8263 50.988  1.1237  50.537  1.8958  51.232  1.3953  71.041  1.3343 71.551  0.9750 -0.5096054     1.652566  
1 1 1 8  12 28 f 28.033  1.0910 8.2452  0.5801  6.4544  0.9182  9.4347  0.7483  25.369  1.8097 30.696  1.2189 -5.326891      2.181950  
1 1 1 8  12 29 o 42.504  0.8997 18.091  0.7644  18.139  1.1011  18.047  1.0620  42.557  1.2936 42.452  1.2508 0.1054535      1.799454  
1 1 1 8  12 30 o 49.470  0.9148 24.884  0.8548  23.389  1.4509  25.679  1.0580  48.298  1.5020 50.642  1.0446 -2.343601      1.829519  
1 1 1 8  12 31 o 46.876  0.9731 22.394  0.8647  20.842  1.4530  23.245  1.0761  45.578  1.5939 48.174  1.1168 -2.596512      1.946273  
1 1 1 8  12 32 o 54.448  0.7854 29.490  0.8258  30.517  1.3689  28.902  1.0354  55.175  1.2405 53.721  0.9637 1.453613       1.570883  
1 1 1 8  12 33 o 29.298  1.1022 8.7271  0.6272  8.1693  0.9978  9.0914  0.8063  28.497  1.7508 30.099  1.3394 -1.602253      2.204372  
1 1 1 8  12 34 o 31.946  1.0420 10.504  0.6371  9.3216  1.0331  11.229  0.8092  30.436  1.6971 33.457  1.2094 -3.020596      2.083949  
1 1 1 8  12 35 o 21.066  1.4432 4.5875  0.5836  4.1359  0.9437  4.8672  0.7426  20.167  2.3396 21.965  1.6905 -1.797857      2.886464  
1 1 1 8  12 36 o 29.181  1.0762 8.4540  0.6102  9.1734  1.0053  8.0344  0.7678  30.121  1.6688 28.242  1.3594 1.879736       2.152359  
1 1 1 8  12 37 o 23.669  1.2686 5.8847  0.5708  4.9735  0.9227  6.4495  0.7265  22.068  2.0907 25.269  1.4376 -3.201283      2.537237  
1 1 1 8  12 38 o 31.452  1.2219 10.155  0.7241  9.9654  1.2469  10.252  0.8894  31.113  2.0039 31.791  1.3988 -0.6775513     2.443805  
1 1 1 8  12 39 o 35.770  1.0174 13.258  0.7131  11.476  1.0741  14.663  0.9536  33.505  1.6028 38.035  1.2536 -4.529686      2.034870  
1 1 1 8  12 40 o 25.210  1.2299 6.5752  0.5989  6.4489  0.9767  6.6513  0.7582  24.914  1.9601 25.506  1.4863 -0.5921249     2.459868  
1 1 1 8  12 41 o 19.952  1.4726 4.1874  0.5693  4.4270  0.9367  4.0470  0.7170  20.262  2.3116 19.643  1.8250 0.6186810      2.945137  
1 1 1 8  12 42 o 7.8996  2.1800 0.2131  0.5246  1.2861  0.8874  -0.3635 0.6505  10.314  3.5497 5.4856  2.5317 4.828171       4.360040  
1 1 1 8  12 43 f 15.571  2.2919 3.2461  0.6668  2.1250  1.1394  3.8301  0.8223  12.430  4.0229 18.712  2.1973 -6.282125      4.583886  
1 1 1 8  12 44 o 12.521  2.4761 2.1925  0.6233  2.0089  1.1912  2.2618  0.7314  11.440  4.0952 13.601  2.7846 -2.161248      4.952274  
1 1 1 8  12 45 o 16.174  2.3980 3.6739  0.7485  3.0168  1.1771  4.1201  0.9699  13.887  4.0126 18.461  2.6270 -4.573859      4.796016  
1 1 1 8  12 46 o 6.3594  2.0544 -0.0257 0.6080  -0.6637 0.9424  0.4292  0.7958  5.7204  2.7588 6.9983  3.0448 -1.277924      4.108762  
1 1 1 8  13 0  o 80.338  0.9978 64.574  1.6026  64.574  1.6026  64.574  1.6026  80.338  0.9978 80.338  0.9978 0.000000       0.000000  
1 1 1 8  13 1  o 433.528 2.4206 1880.02 20.976  1855.75 29.108  1906.24 30.255  430.623 3.3798 436.432 3.4661 -5.809540      4.841177  
1 1 1 8  13 2  o 366.441 2.0520 1343.39 15.037  1334.66 21.060  1352.47 21.476  365.229 2.8831 367.654 2.9207 -2.425720      4.104033  
1 1 1 8  13 3  o 180.194 1.1494 321.044 4.0134  310.372 5.0434  339.470 6.6270  176.162 1.4315 184.227 1.7986 -8.065338      2.298700  
1 1 1 8  13 4  o 107.436 0.8137 115.435 1.7483  115.919 2.4774  114.955 2.4677  107.661 1.1506 107.212 1.1509 0.4486847      1.627347  
1 1 1 8  13 5  o 246.553 1.6287 608.119 8.0309  607.201 11.326  609.047 11.389  246.366 2.2986 246.740 2.3079 -0.3740082     3.257316  
1 1 1 8  13 6  o 192.277 1.2981 369.109 4.9817  359.704 6.7943  380.043 7.3260  189.634 1.7914 194.919 1.8792 -5.285034      2.596296  
1 1 1 8  13 7  o 154.798 1.2448 238.496 3.7329  234.978 4.7079  244.454 6.1258  153.274 1.5358 156.323 1.9593 -3.049652      2.489513  
1 1 1 8  13 8  f 376.896 2.1832 1421.78 15.925  1421.55 20.126  1422.16 26.043  376.900 2.6699 376.891 3.4549 0.8911133E-02  4.366334  
1 1 1 8  13 9  o 117.533 0.7784 138.154 1.7701  138.145 2.2359  138.170 2.8971  117.529 0.9512 117.536 1.2324 -0.6713867E-02 1.556816  
1 1 1 8  13 10 f 425.888 2.4588 1816.88 20.290  1818.88 25.698  1813.56 33.065  426.270 3.0143 425.506 3.8853 0.7642517      4.917504  
1 1 1 8  13 11 o 65.684  0.9620 43.153  1.2637  43.331  1.7886  42.975  1.7859  65.820  1.3587 65.548  1.3623 0.2714615      1.923988  
1 1 1 8  13 12 o 244.050 1.3948 595.802 6.8068  591.404 9.5203  600.401 9.7357  243.129 1.9579 244.970 1.9871 -1.840485      2.789610  
1 1 1 8  13 13 o 105.118 1.0669 110.484 2.2418  109.086 3.1123  111.990 3.2317  104.428 1.4902 105.808 1.5272 -1.379959      2.133739  
1 1 1 8  13 14 o 137.273 0.9879 188.499 2.7122  188.556 3.8290  188.442 3.8424  137.294 1.3944 137.253 1.3998 0.4156494E-01  1.975808  
1 1 1 8  13 15 f 187.228 1.1003 350.701 4.1202  350.586 5.8210  350.817 5.8326  187.198 1.5548 187.259 1.5574 -0.6129456E-01 2.200616  
1 1 1 8  13 16 o 149.276 0.9152 222.915 2.7325  222.671 3.8570  223.161 3.8717  149.194 1.2926 149.358 1.2961 -0.1640625     1.830492  
1 1 1 8  13 17 o 92.579  0.6769 85.640  1.2523  87.987  1.8138  83.502  1.7312  93.790  0.9670 91.369  0.9474 2.421173       1.353716  
1 1 1 8  13 18 o 40.655  0.6800 16.526  0.5527  16.748  0.7955  16.319  0.7683  40.918  0.9721 40.392  0.9511 0.5268860      1.359985  
1 1 1 8  13 19 o 98.470  0.7047 96.828  1.3861  93.930  1.9018  100.112 2.0243  96.902  0.9813 100.038 1.0118 -3.136909      1.409490  
1 1 1 8  13 20 o 117.626 0.7838 138.374 1.8431  140.085 2.6514  136.774 2.5639  118.329 1.1203 116.923 1.0964 1.405708       1.567576  
1 1 1 8  13 21 o 48.165  0.7281 23.113  0.6999  24.967  1.0293  21.519  0.9547  49.954  1.0302 46.376  1.0292 3.577248       1.456273  
1 1 1 8  13 22 o 47.812  0.8083 22.788  0.7712  24.188  1.1386  21.602  1.0483  49.162  1.1580 46.461  1.1281 2.701069       1.616685  
1 1 1 8  13 23 o 70.183  0.6570 49.285  0.9221  49.115  1.3100  49.452  1.2982  70.063  0.9349 70.304  0.9233 -0.2403870     1.313970  
1 1 1 8  13 24 o 44.066  0.7171 19.432  0.6319  19.409  0.9030  19.453  0.8845  44.041  1.0252 44.092  1.0030 -0.5078125E-01 1.434252  
1 1 1 8  13 25 o 117.952 0.8694 139.460 2.0391  141.003 2.7482  137.569 3.0416  118.687 1.1577 117.218 1.2974 1.468903       1.738850  
1 1 1 8  13 26 o 49.592  0.9154 24.202  0.8879  26.603  1.4395  22.727  1.1281  51.538  1.3965 47.647  1.1838 3.891403       1.830782  
1 1 1 8  13 27 o 122.049 0.9067 149.279 2.1889  148.284 3.3479  150.021 2.8929  121.681 1.3757 122.416 1.1816 -0.7344818     1.813445  
1 1 1 8  13 28 o 89.729  0.8288 80.600  1.4870  81.302  2.1293  79.932  2.0776  90.109  1.1815 89.349  1.1627 0.7601624      1.657640  
1 1 1 8  13 29 o 41.875  0.8564 17.560  0.7089  17.584  1.0891  17.542  0.9337  41.895  1.2999 41.854  1.1154 0.4026794E-01  1.712840  
1 1 1 8  13 30 o 12.465  2.4503 1.6420  0.6206  1.4348  1.0449  1.7549  0.7713  12.006  3.8493 12.925  3.0328 -0.9183149     4.900519  
1 1 1 8  13 31 o 25.745  1.2719 6.6908  0.6487  6.4186  0.9757  6.9064  0.8685  25.264  1.9311 26.226  1.6558 -0.9620628     2.543763  
1 1 1 8  13 32 o 104.826 0.8192 110.221 1.6681  109.818 2.6996  110.469 2.1217  104.642 1.2899 105.011 1.0102 -0.3688736     1.638410  
1 1 1 8  13 33 o 32.562  1.0267 10.772  0.6432  10.178  1.0503  11.129  0.8136  31.814  1.6507 33.310  1.2213 -1.496124      2.053429  
1 1 1 8  13 34 o 9.3129  2.2815 0.7934  0.5478  0.2028  0.8834  1.1625  0.6984  8.0711  3.3447 10.555  3.1040 -2.483694      4.563085  
1 1 1 8  13 35 o 12.310  2.2493 1.5578  0.5467  1.9778  0.8954  1.3083  0.6903  13.541  3.3259 11.079  3.0292 2.462274       4.498643  
1 1 1 8  13 36 f 10.859  2.2988 1.1478  0.5325  1.7299  0.8817  0.8136  0.6681  12.617  3.4120 9.1009  3.0815 3.515882       4.597583  
1 1 1 8  13 37 o 16.345  1.8286 2.9100  0.5479  2.4880  0.9005  3.1580  0.6903  15.117  3.0851 17.574  1.9640 -2.456511      3.657229  
1 1 1 8  13 38 o 44.059  1.0080 19.558  0.8339  20.220  1.4658  19.241  1.0140  44.488  1.6475 43.630  1.1620 0.8575745      2.016041  
1 1 1 8  13 39 o 18.600  1.6172 3.5473  0.5937  4.1469  0.9370  3.1450  0.7674  19.857  2.3594 17.344  2.2124 2.512682       3.234419  
1 1 1 8  13 40 o 37.267  0.9453 14.046  0.6801  14.672  1.1289  13.689  0.8521  37.820  1.4924 36.714  1.1605 1.106415       1.890503  
1 1 1 8  13 41 o 8.8706  2.1476 0.8248  0.5385  -0.1757 0.8818  1.4197  0.6800  6.7853  3.0627 10.956  3.0116 -4.170668      4.295292  
1 1 1 8  13 42 o 7.0619  2.1168 0.2137  0.5421  -0.3715 0.8832  0.5675  0.6867  6.3752  2.9452 7.7487  3.0413 -1.373522      4.233613  
1 1 1 8  13 43 o 18.198  2.1066 4.0457  0.6872  3.6680  1.1795  4.2399  0.8456  16.760  3.6214 19.635  2.1533 -2.875050      4.213175  
1 1 1 8  13 44 o 8.2176  2.3976 0.6948  0.6060  0.5810  1.1477  0.7389  0.7136  8.3557  3.6459 8.0796  3.1147 0.2761278      4.795196  
1 1 1 8  13 45 o 10.930  2.8181 1.9559  0.8077  2.3193  1.1714  1.6266  1.1152  11.771  4.0759 10.089  3.8928 1.682017       5.636217  
1 1 1 8  14 0  o 132.639 1.3603 175.999 3.6078  175.999 3.6078  175.999 3.6078  132.639 1.3603 132.639 1.3603 0.000000       0.000000  
1 1 1 8  14 1  o 217.310 1.2472 472.332 5.4203  474.549 7.7156  470.172 7.6163  217.813 1.7711 216.807 1.7565 1.006180       2.494417  
1 1 1 8  14 2  o 221.096 1.3102 489.886 5.6208  492.764 7.1424  485.203 9.1101  221.959 1.6089 220.234 2.0683 1.725021       2.620391  
1 1 1 8  14 3  o 171.768 1.0424 296.086 3.4822  299.408 4.4471  290.823 5.5985  173.022 1.2851 170.515 1.6416 2.506348       2.084836  
1 1 1 8  14 4  o 151.202 1.0470 228.659 3.1661  230.842 4.4923  226.503 4.4630  151.920 1.4785 150.485 1.4829 1.434708       2.094013  
1 1 1 8  14 5  o 126.607 0.8187 159.776 1.9857  158.458 2.4702  162.184 3.3384  125.874 0.9812 127.341 1.3108 -1.466667      1.637388  
1 1 1 8  14 6  o 69.571  0.8242 48.407  1.0749  48.406  1.3091  48.410  1.8832  69.571  0.9409 69.571  1.3534 -0.6866455E-04 1.648329  
1 1 1 8  14 7  o 206.344 1.2915 426.363 5.2834  429.244 7.0357  422.637 8.0006  207.150 1.6982 205.539 1.9462 1.610474       2.582989  
1 1 1 8  14 8  o 103.465 0.8067 107.038 1.6689  108.398 2.3892  105.743 2.3323  104.107 1.1475 102.824 1.1341 1.282631       1.613371  
1 1 1 8  14 9  o 85.397  0.7290 72.917  1.2447  73.552  1.7874  72.319  1.7343  85.757  1.0421 85.036  1.0197 0.7218628      1.458057  
1 1 1 8  14 10 o 44.766  0.8838 19.365  0.7142  18.530  0.8362  21.616  1.3730  43.044  0.9713 46.487  1.4768 -3.442684      1.767567  
1 1 1 8  14 11 o 262.517 1.6172 690.164 8.4194  693.734 11.220  685.563 12.738  263.307 2.1306 261.727 2.4334 1.580078       3.234328  
1 1 1 8  14 12 o 125.791 1.0026 153.685 2.1277  149.908 2.4130  166.884 4.5107  122.428 0.9855 129.154 1.7462 -6.725739      2.005130  
1 1 1 8  14 13 o 138.302 1.1482 188.948 3.0226  183.750 3.7150  199.126 5.1987  135.533 1.3705 141.072 1.8426 -5.538574      2.296391  
1 1 1 8  14 14 o 162.062 1.0546 262.710 3.3789  262.458 4.4521  263.053 5.1890  161.976 1.3743 162.149 1.6001 -0.1728058     2.109248  
1 1 1 8  14 15 o 184.045 1.1759 339.423 4.2935  342.861 5.7355  335.041 6.4753  185.115 1.5492 182.976 1.7694 2.138321       2.351780  
1 1 1 8  14 16 o 158.127 0.9614 249.945 3.0374  245.592 4.1864  254.784 4.4136  156.676 1.3360 159.578 1.3829 -2.902451      1.922841  
1 1 1 8  14 17 o 211.129 1.2312 445.603 5.1916  435.970 7.1238  456.514 7.5817  208.703 1.7067 213.555 1.7751 -4.852692      2.462476  
1 1 1 8  14 18 o 79.859  0.6896 63.925  1.0986  66.105  1.5175  61.525  1.5924  81.293  0.9334 78.424  1.0153 2.869217       1.379120  
1 1 1 8  14 19 o 175.691 1.0545 308.896 3.7049  311.241 5.2935  306.644 5.1872  176.343 1.5009 175.038 1.4817 1.305145       2.109087  
1 1 1 8  14 20 o 66.411  0.6354 43.830  0.8404  47.317  1.2602  41.036  1.1279  68.774  0.9162 64.048  0.8805 4.725983       1.270717  
1 1 1 8  14 21 o 73.953  0.6521 54.617  0.9631  56.443  1.4093  53.018  1.3191  75.110  0.9382 72.797  0.9060 2.313240       1.304235  
1 1 1 8  14 22 o 31.470  1.0106 9.9358  0.6343  9.5987  0.9225  10.238  0.8735  30.961  1.4898 31.979  1.3658 -1.017784      2.021114  
1 1 1 8  14 23 o 66.401  0.6564 44.093  0.8715  42.731  1.2179  45.521  1.2476  65.351  0.9318 67.451  0.9248 -2.100258      1.312814  
1 1 1 8  14 24 o 37.601  0.7863 14.161  0.5906  13.362  0.8350  14.962  0.8355  36.537  1.1427 38.665  1.0804 -2.128113      1.572617  
1 1 1 8  14 25 f 125.452 0.9738 157.621 2.4433  157.408 3.4685  157.830 3.4423  125.367 1.3833 125.537 1.3710 -0.1696396     1.947646  
1 1 1 8  14 26 o 96.346  0.8080 93.116  1.5414  91.481  2.3412  94.367  2.0478  95.591  1.2246 97.102  1.0545 -1.510536      1.616032  
1 1 1 8  14 27 o 52.305  0.8236 27.392  0.8615  27.226  1.2175  27.559  1.2193  52.145  1.1674 52.464  1.1620 -0.3188553     1.647137  
1 1 1 8  14 28 o 100.285 0.8264 100.788 1.6504  101.664 2.2388  99.746  2.4425  100.769 1.1109 99.801  1.2237 0.9680710      1.652714  
1 1 1 8  14 29 o 34.216  0.9573 11.917  0.6344  10.939  1.0108  12.553  0.8149  33.030  1.5302 35.403  1.1509 -2.373505      1.914691  
1 1 1 8  14 30 o 57.156  0.9022 32.654  0.9823  33.031  1.6704  32.454  1.2145  57.388  1.4553 56.924  1.0668 0.4648972      1.804454  
1 1 1 8  14 31 o 17.940  1.6354 3.2422  0.5716  3.2638  0.9197  3.2287  0.7297  17.971  2.5588 17.909  2.0374 0.6275177E-01  3.270807  
1 1 1 8  14 32 o 51.291  0.8045 26.419  0.8012  26.192  1.2965  26.559  1.0191  51.096  1.2687 51.486  0.9897 -0.3895149     1.609083  
1 1 1 8  14 33 o 24.025  1.2668 5.6411  0.5935  6.5809  0.9785  5.0940  0.7466  25.550  1.9148 22.501  1.6590 3.048222       2.533565  
1 1 1 8  14 34 o 40.947  0.8869 16.854  0.7032  16.826  1.1476  16.870  0.8899  40.895  1.4032 40.998  1.0853 -0.1032219     1.773880  
1 1 1 8  14 35 o 20.532  1.4113 4.1008  0.5647  5.1260  0.9368  3.5158  0.7077  22.447  2.0868 18.617  1.9006 3.829958       2.822549  
1 1 1 8  14 36 o 11.828  2.0611 1.6125  0.5331  0.5903  0.8645  2.2400  0.6773  8.8757  3.4268 14.780  2.2911 -5.904552      4.122191  
1 1 1 8  14 37 o 11.304  2.2736 1.3795  0.5232  1.5529  0.8693  1.2809  0.6551  11.808  3.4600 10.800  2.9504 1.008968       4.547113  
1 1 1 8  14 38 o 42.746  1.1873 0.0000  0.0000  ?       ?       18.492  1.0150  ?       ?      42.746  1.1873 ?              ?         
1 1 1 8  14 39 f 22.854  1.3547 5.3064  0.6124  6.1751  0.9566  4.7033  0.7971  24.388  1.9613 21.320  1.8693 3.068035       2.709429  
1 1 1 8  14 40 o 9.6189  2.3153 1.0502  0.5278  0.9764  0.8494  1.0967  0.6737  9.4767  3.4515 9.7611  3.0870 -0.2844057     4.630640  
1 1 1 8  14 41 o 25.053  1.2346 6.6162  0.5988  6.4298  0.9671  6.7321  0.7626  24.611  1.9648 25.496  1.4956 -0.8845863     2.469296  
1 1 1 8  14 42 o 9.4196  2.4445 1.0634  0.6314  0.4525  1.0914  1.3707  0.7740  8.3571  3.5997 10.482  3.3082 -2.125092      4.888987  
1 1 1 8  14 43 o 11.688  2.4507 1.5192  0.6049  3.0894  1.1146  0.8636  0.7202  14.896  3.7428 8.4802  3.1647 6.416114       4.901397  
1 1 1 8  14 44 o 9.2577  2.5694 0.9273  0.8014  -0.3172 1.1407  2.1399  1.1260  6.8706  3.2267 11.645  3.9996 -4.774177      5.138864  
1 1 1 8  14 45 o 13.000  2.1933 2.2932  0.6747  4.0802  1.0040  0.8214  0.9112  17.919  2.8014 8.0799  3.3756 9.839328       4.386614  
1 1 1 8  15 0  o 97.334  1.1224 94.783  2.1843  94.783  2.1843  94.783  2.1843  97.334  1.1224 97.334  1.1224 0.000000       0.000000  
1 1 1 8  15 1  o 121.842 0.8296 148.940 1.9976  151.633 2.6433  145.354 3.0504  123.132 1.0734 120.552 1.2652 2.579330       1.659150  
1 1 1 8  15 2  o 85.358  0.6826 72.908  1.1516  73.137  1.5180  72.598  1.7677  85.517  0.8876 85.199  1.0374 0.3173294      1.365249  
1 1 1 8  15 3  o 133.287 0.9010 177.069 2.3581  174.511 3.0466  180.891 3.7241  132.093 1.1532 134.482 1.3846 -2.388809      1.801942  
1 1 1 8  15 4  o 135.817 0.8742 183.002 2.2516  179.894 2.7629  189.150 3.8853  134.117 1.0300 137.517 1.4127 -3.399948      1.748314  
1 1 1 8  15 5  o 146.060 0.9191 213.047 2.5831  212.179 3.2347  214.576 4.2915  145.654 1.1104 146.467 1.4650 -0.8132782     1.838280  
1 1 1 8  15 6  o 33.749  0.6493 11.469  0.4276  11.765  0.5515  11.023  0.6771  34.299  0.8040 33.199  1.0197 1.099903       1.298525  
1 1 1 8  15 7  o 123.604 0.8120 152.360 1.9268  151.240 2.4038  154.373 3.2227  122.973 0.9774 124.235 1.2970 -1.261955      1.624023  
1 1 1 8  15 8  o 85.541  0.6900 72.996  1.1640  72.092  1.5199  74.279  1.8102  84.903  0.8951 86.179  1.0503 -1.276337      1.379921  
1 1 1 8  15 9  o 277.059 1.6217 769.951 8.7413  775.964 11.161  760.410 14.059  278.485 2.0039 275.633 2.5503 2.852051       3.243381  
1 1 1 8  15 10 o 73.277  0.6291 53.762  0.8901  53.931  1.1220  53.473  1.4618  73.435  0.7640 73.120  0.9996 0.3148422      1.258123  
1 1 1 8  15 11 o 84.805  0.8790 72.374  1.4319  73.545  1.7984  70.347  2.3665  85.751  1.0486 83.859  1.4110 1.891388       1.757993  
1 1 1 8  15 12 f 181.484 1.2424 329.264 4.5053  323.374 6.2169  335.778 6.5381  179.777 1.7291 183.189 1.7845 -3.412109      2.484782  
1 1 1 8  15 13 o 118.053 1.0273 140.084 2.3678  142.564 3.0498  136.321 3.7569  119.380 1.2774 116.725 1.6093 2.654755       2.054609  
1 1 1 8  15 14 o 212.973 1.6294 450.976 6.6890  442.513 8.3682  465.952 11.132  210.260 1.9900 215.686 2.5806 -5.426392      3.258764  
1 1 1 8  15 15 o 130.146 0.9592 169.409 2.4960  171.721 3.5836  167.230 3.4785  131.008 1.3677 129.284 1.3453 1.723450       1.918433  
1 1 1 8  15 16 o 80.398  0.6808 63.864  1.0496  61.960  1.3010  67.413  1.7764  78.706  0.8265 82.090  1.0820 -3.383560      1.361520  
1 1 1 8  15 17 o 79.781  0.7721 63.892  1.1746  64.398  1.4589  62.959  1.9804  80.237  0.9091 79.325  1.2483 0.9114914      1.544238  
1 1 1 8  15 18 o 65.260  0.6576 42.248  0.8275  41.303  1.0348  43.923  1.3783  64.259  0.8052 66.261  1.0400 -2.001297      1.315286  
1 1 1 8  15 19 o 30.926  1.1149 10.255  0.6108  11.237  0.7342  8.0464  1.1009  33.512  1.0954 28.340  1.9422 5.171925       2.229840  
1 1 1 8  15 20 o 48.782  0.7192 23.750  0.6926  23.439  0.9063  24.186  1.0738  48.402  0.9362 49.163  1.0920 -0.7611351     1.438399  
1 1 1 8  15 21 o 24.595  1.0999 6.0038  0.5295  6.3158  0.8499  5.8059  0.6769  25.110  1.6923 24.081  1.4055 1.028572       2.199886  
1 1 1 8  15 22 o 70.533  0.7838 49.689  1.1038  51.433  1.6175  48.168  1.5101  71.688  1.1282 69.377  1.0884 2.310791       1.567557  
1 1 1 8  15 23 f 77.774  0.6730 60.466  1.0461  62.000  1.5150  59.067  1.4462  78.716  0.9623 76.833  0.9411 1.883224       1.346018  
1 1 1 8  15 24 o 84.460  0.7979 71.413  1.3476  70.974  1.9156  71.843  1.8962  84.203  1.1375 84.718  1.1191 -0.5150223     1.595714  
1 1 1 8  15 25 o 111.547 0.9125 124.527 2.0352  121.863 2.8403  127.339 2.9177  110.322 1.2873 112.773 1.2936 -2.450714      1.824963  
1 1 1 8  15 26 o 84.583  0.8102 71.509  1.3691  74.110  1.9928  69.183  1.8842  86.036  1.1581 83.129  1.1333 2.907127       1.620360  
1 1 1 8  15 27 o 149.061 1.0290 222.314 3.0383  220.416 4.0195  224.844 4.6407  148.339 1.3548 149.784 1.5491 -1.444061      2.058014  
1 1 1 8  15 28 o 39.470  0.8550 15.623  0.6742  14.948  0.9613  16.277  0.9458  38.627  1.2443 40.312  1.1731 -1.685055      1.710095  
1 1 1 8  15 29 o 44.129  0.9342 18.865  0.7448  21.031  1.4291  18.057  0.8727  45.792  1.5605 42.466  1.0275 3.325905       1.868357  
1 1 1 8  15 30 o 28.830  1.2694 8.3270  0.6994  8.4414  1.1812  8.2652  0.8680  28.961  2.0393 28.698  1.5122 0.2624073      2.538762  
1 1 1 8  15 31 o 31.833  1.0517 10.405  0.6448  9.2380  1.0304  11.155  0.8266  30.314  1.6996 33.353  1.2391 -3.038992      2.103311  
1 1 1 8  15 32 o 14.798  2.0037 2.2205  0.5592  2.6819  0.9124  1.9428  0.7077  15.987  2.9648 13.609  2.6961 2.378089       4.007393  
1 1 1 8  15 33 o 18.971  1.5431 3.6117  0.5692  3.7927  0.9296  3.5031  0.7199  19.321  2.4058 18.621  1.9331 0.7001877      3.086192  
1 1 1 8  15 34 o 18.205  1.5794 3.4212  0.5546  3.1818  0.8949  3.5704  0.7066  17.635  2.5373 18.776  1.8817 -1.141550      3.158895  
1 1 1 8  15 35 o 14.536  1.9506 2.0677  0.5430  3.1370  0.8989  1.4535  0.6813  17.457  2.5746 11.615  2.9310 5.842531       3.901172  
1 1 1 8  15 36 o 28.608  1.0717 8.3363  0.5946  8.1286  0.9600  8.4655  0.7573  28.268  1.6981 28.948  1.3080 -0.6796703     2.143481  
1 1 1 8  15 37 o 7.4761  2.1764 0.2802  0.5140  0.1610  0.8463  0.3498  0.6470  7.6027  3.2184 7.3495  2.9306 0.2532215      4.352743  
1 1 1 8  15 38 o 9.4626  2.3365 0.2453  0.5984  2.0733  1.0896  -0.5440 0.7160  13.287  3.8675 5.6383  2.6227 7.648747       4.672948  
1 1 1 8  15 39 o 13.704  2.1765 2.1522  0.5780  2.0998  0.8820  2.1916  0.7652  13.434  3.3019 13.975  2.8367 -0.5407753     4.353072  
1 1 1 8  15 40 o 27.521  1.1837 7.9101  0.6452  7.8854  0.9808  7.9290  0.8567  27.400  1.7898 27.642  1.5496 -0.2419720     2.367389  
1 1 1 8  15 41 o 7.9966  2.1512 0.5675  0.5350  -0.2452 0.8631  1.0744  0.6817  6.5133  2.9700 9.4799  3.1127 -2.966605      4.302362  
1 1 1 8  15 42 o 7.7300  2.2641 0.3810  0.6306  -0.6902 1.0989  0.9069  0.7699  6.6154  3.1241 8.8445  3.2778 -2.229092      4.528129  
1 1 1 8  15 43 o 21.093  1.5651 4.9409  0.6552  5.4597  1.0054  4.5579  0.8637  21.965  2.2886 20.222  2.1357 1.743490       3.130265  
1 1 1 8  15 44 o 16.345  2.6406 3.8767  0.8457  4.3731  1.2284  3.4295  1.1660  17.570  3.6195 15.119  3.8458 2.450892       5.281176  
1 1 1 8  16 0  o 265.840 2.1399 707.030 11.376  707.030 11.376  707.030 11.376  265.840 2.1399 265.840 2.1399 0.000000       0.000000  
1 1 1 8  16 1  o 169.926 1.1000 287.921 3.6718  284.104 4.7496  293.590 5.7885  168.535 1.4091 171.317 1.6894 -2.782043      2.199919  
1 1 1 8  16 2  o 189.654 1.2849 364.875 4.5452  374.308 5.5476  345.615 7.9272  193.448 1.4339 185.859 2.1326 7.588821       2.569818  
1 1 1 8  16 3  o 107.660 0.7440 115.299 1.5254  113.914 1.8824  117.949 2.6031  106.726 0.8819 108.595 1.1985 -1.869728      1.488034  
1 1 1 8  16 4  f 132.557 0.8496 176.736 2.1958  180.371 2.8238  171.176 3.4923  134.293 1.0514 130.820 1.3348 3.472977       1.699108  
1 1 1 8  16 5  o 128.641 0.8342 166.072 2.0814  167.841 2.6463  163.202 3.3704  129.545 1.0214 127.737 1.3193 1.808502       1.668427  
1 1 1 8  16 6  o 130.649 1.0530 168.730 2.4992  166.010 2.9563  175.544 4.6787  128.833 1.1474 132.465 1.7660 -3.632004      2.105986  
1 1 1 8  16 7  o 171.280 1.0522 294.075 3.4978  296.022 4.4471  290.916 5.6641  172.032 1.2925 170.529 1.6607 1.503510       2.104447  
1 1 1 8  16 8  o 91.367  0.6835 82.853  1.1898  81.436  1.4675  85.571  2.0329  90.237  0.8131 92.496  1.0989 -2.258713      1.367016  
1 1 1 8  16 9  o 76.546  0.6323 58.598  0.9346  58.590  1.1773  58.610  1.5369  76.541  0.7690 76.551  1.0038 -0.1041412E-01 1.264544  
1 1 1 8  16 10 o 101.544 0.9154 101.641 1.6728  99.764  1.9653  106.578 3.1872  99.873  0.9839 103.215 1.5440 -3.341385      1.830822  
1 1 1 8  16 11 o 212.020 1.2710 451.167 5.2474  455.842 6.7140  443.828 8.4117  213.452 1.5727 210.588 1.9972 2.863617       2.542091  
1 1 1 8  16 12 o 229.821 1.7349 527.924 7.7593  524.680 9.8778  533.149 12.539  228.937 2.1573 230.705 2.7175 -1.768219      3.469717  
1 1 1 8  16 13 f 101.674 0.7593 103.663 1.5317  105.538 2.0513  101.300 2.3029  102.718 0.9985 100.631 1.1442 2.087479       1.518644  
1 1 1 8  16 14 o 145.263 1.1150 206.440 2.7703  202.211 3.1641  220.331 5.7340  142.174 1.1128 148.352 1.9326 -6.177414      2.230045  
1 1 1 8  16 15 o 95.622  0.7249 91.252  1.3380  90.650  1.6819  92.288  2.2081  95.198  0.8834 96.046  1.1495 -0.8478088     1.449734  
1 1 1 8  16 16 o 150.793 1.0822 227.573 3.2638  227.349 4.6024  227.799 4.6293  150.719 1.5268 150.867 1.5342 -0.1482849     2.164480  
1 1 1 8  16 17 o 106.833 0.8595 114.149 1.8359  116.078 2.6403  112.342 2.5545  107.706 1.2257 105.960 1.2054 1.746132       1.719094  
1 1 1 8  16 18 o 131.115 0.9818 172.067 2.5744  171.211 3.6226  172.940 3.6592  130.786 1.3850 131.443 1.3919 -0.6580353     1.963552  
1 1 1 8  16 19 o 91.930  0.8098 84.491  1.4878  86.610  2.1549  82.561  2.0566  93.030  1.1582 90.830  1.1321 2.199547       1.619564  
1 1 1 8  16 20 o 23.622  1.1233 5.5964  0.5286  5.6877  0.7200  5.4897  0.7786  23.833  1.5106 23.411  1.6629 0.4217358      2.246586  
1 1 1 8  16 21 f 58.147  1.0144 33.832  1.1796  33.832  1.1796  ?       ?       58.147  1.0144 ?       ?      ?              ?         
1 1 1 8  16 22 o 99.468  0.9419 99.304  1.7637  99.800  2.1593  98.310  3.0568  99.862  1.0811 99.074  1.5427 0.7878571      1.883826  
1 1 1 8  16 23 o 84.072  0.9016 70.404  1.4754  69.211  1.8739  72.349  2.3930  83.152  1.1268 84.992  1.4078 -1.840088      1.803221  
1 1 1 8  16 24 o 41.585  1.0452 17.385  0.8661  18.569  1.2045  16.118  1.2463  43.060  1.3986 40.110  1.5536 2.950119       2.090423  
1 1 1 8  16 25 o 109.265 0.9982 118.702 2.1159  116.048 2.6698  123.185 3.4697  107.656 1.2400 110.874 1.5647 -3.218040      1.996462  
1 1 1 8  16 26 f 8.8232  2.4544 0.4218  0.6116  0.3083  0.7581  0.6334  1.0350  7.9097  3.1656 9.7368  3.7517 -1.827166      4.908755  
1 1 1 8  16 27 o 48.274  0.7779 23.293  0.7504  24.449  1.0891  22.249  1.0353  49.411  1.1020 47.136  1.0982 2.275490       1.555822  
1 1 1 8  16 28 o 16.691  1.7475 2.9057  0.5530  2.1878  0.7919  3.5887  0.7725  14.483  2.8352 18.899  2.0437 -4.416199      3.495003  
1 1 1 8  16 29 o 36.899  1.0635 13.685  0.7834  12.858  1.1149  14.491  1.1010  35.793  1.5575 38.006  1.4485 -2.213596      2.126965  
1 1 1 8  16 30 o 20.327  1.7329 3.8046  0.6668  5.4169  1.2064  3.0954  0.8001  23.139  2.6068 17.515  2.2840 5.623970       3.465841  
1 1 1 8  16 31 o 74.244  0.7526 55.029  1.0808  56.106  1.7779  54.398  1.3612  74.796  1.1885 73.691  0.9236 1.105217       1.505153  
1 1 1 8  16 32 o 31.343  1.1525 9.9414  0.6674  9.7437  1.1944  10.031  0.8047  31.076  1.9217 31.610  1.2729 -0.5340862     2.305081  
1 1 1 8  16 33 o 23.332  1.3256 5.7163  0.5867  4.7494  0.9479  6.3168  0.7470  21.623  2.1919 25.042  1.4915 -3.418896      2.651228  
1 1 1 8  16 34 o 16.861  1.7597 2.8544  0.5869  3.3808  0.9145  2.4857  0.7654  18.150  2.5194 15.572  2.4575 2.577479       3.519497  
1 1 1 8  16 35 o 39.939  0.8831 16.006  0.6832  16.364  1.1201  15.793  0.8622  40.256  1.3912 39.622  1.0880 0.6335106      1.766147  
1 1 1 8  16 36 o 22.209  1.3176 5.0843  0.5655  4.9644  0.9204  5.1571  0.7167  21.922  2.0993 22.496  1.5929 -0.5743408     2.635239  
1 1 1 8  16 37 o 14.325  1.9893 2.3074  0.5371  1.9258  0.8688  2.5436  0.6834  13.023  3.3240 15.627  2.1866 -2.604259      3.978678  
1 1 1 8  16 38 o 26.872  1.3380 7.1506  0.6789  8.4993  1.2131  6.5356  0.8192  28.511  2.1275 25.233  1.6232 3.278908       2.675992  
1 1 1 8  16 39 o 15.734  1.9278 2.8675  0.5583  2.4040  0.9103  3.1470  0.7068  14.238  3.2647 17.231  2.0511 -2.992881      3.855540  
1 1 1 8  16 40 o 20.925  1.4535 4.8625  0.5732  3.9413  0.9211  5.4446  0.7323  18.980  2.4265 22.870  1.6009 -3.890032      2.907060  
1 1 1 8  16 41 o 12.632  2.3459 1.9442  0.5944  2.4011  0.9375  1.6371  0.7686  13.790  3.4131 11.474  3.2192 2.315863       4.691740  
1 1 1 8  16 42 o 10.712  2.6215 1.5221  0.6522  1.9876  1.1457  1.2989  0.7933  11.515  4.0267 9.9095  3.3578 1.605607       5.243052  
1 1 1 8  16 43 o 6.2436  2.0845 -0.5735 0.7050  0.0037  0.9131  -1.4253 1.1093  6.7671  3.0775 5.7200  2.8125 1.047142       4.169026  
1 1 1 8  16 44 o 10.561  2.4947 1.2221  0.6545  3.2772  1.1818  0.3128  0.7861  14.284  3.9867 6.8375  3.0001 7.446303       4.989433  
1 1 1 8  17 0  o 38.970  1.1436 15.227  0.8896  15.227  0.8896  15.227  0.8896  38.970  1.1436 38.970  1.1436 0.000000       0.000000  
1 1 1 8  17 1  f 348.488 1.9615 1215.77 13.671  1215.11 19.309  1216.42 19.358  348.394 2.7712 348.582 2.7767 -0.1876221     3.922969  
1 1 1 8  17 2  o 103.010 0.7032 106.123 1.4487  106.685 2.0556  105.570 2.0419  103.281 0.9952 102.740 0.9937 0.5412598      1.406355  
1 1 1 8  17 3  o 152.436 0.9560 233.182 2.8282  235.590 3.5989  229.294 4.5734  153.474 1.1725 151.399 1.5104 2.074860       1.912049  
1 1 1 8  17 4  o 192.853 1.1729 371.398 4.3487  369.625 5.4389  374.540 7.2410  192.227 1.4147 193.479 1.8713 -1.251602      2.345845  
1 1 1 8  17 5  o 158.176 1.0400 249.965 3.2431  248.423 4.2366  252.149 5.0402  157.592 1.3442 158.760 1.5874 -1.168518      2.080028  
1 1 1 8  17 6  o 164.617 1.0246 270.576 3.2435  269.253 4.0578  272.917 5.3978  164.068 1.2366 165.165 1.6341 -1.096909      2.049246  
1 1 1 8  17 7  o 103.179 0.8262 105.557 1.5253  104.430 1.7888  108.560 2.9200  102.184 0.8753 104.174 1.4015 -1.990158      1.652364  
1 1 1 8  17 8  o 132.728 0.8568 176.988 2.2197  179.860 2.8563  172.608 3.5272  134.098 1.0650 131.358 1.3426 2.739578       1.713691  
1 1 1 8  17 9  o 64.431  0.6433 41.472  0.8220  41.151  1.0917  41.892  1.2490  64.145  0.8510 64.718  0.9649 -0.5733032     1.286571  
1 1 1 8  17 10 o 91.176  0.7275 83.230  1.3179  83.859  1.7695  82.446  1.9751  91.565  0.9663 90.787  1.0878 0.7774277      1.454950  
1 1 1 8  17 11 o 208.903 1.4098 436.785 5.8893  440.456 8.4186  433.267 8.2415  209.761 2.0067 208.045 1.9807 1.716019       2.819597  
1 1 1 8  17 12 o 106.261 0.8425 112.925 1.7899  114.338 2.5704  111.594 2.4938  106.906 1.2022 105.617 1.1806 1.289665       1.684946  
1 1 1 8  17 13 o 54.755  0.6343 29.566  0.6636  28.611  0.8185  31.401  1.1338  53.484  0.7651 56.027  1.0119 -2.543209      1.268579  
1 1 1 8  17 14 o 103.724 0.7480 107.663 1.5027  107.771 1.9019  107.484 2.4516  103.798 0.9161 103.650 1.1826 0.1479034      1.495981  
1 1 1 8  17 15 o 87.958  0.6992 77.145  1.1854  76.470  1.4864  78.324  1.9649  87.436  0.8500 88.481  1.1104 -1.045006      1.398375  
1 1 1 8  17 16 f 29.246  0.8482 8.2778  0.4817  7.4765  0.6012  9.7136  0.8048  27.336  1.0997 31.155  1.2916 -3.819235      1.696351  
1 1 1 8  17 17 o 121.672 0.8380 148.236 1.9761  148.499 2.5037  147.800 3.2181  121.827 1.0276 121.517 1.3241 0.3094635      1.676061  
1 1 1 8  17 18 o 55.833  0.8917 32.031  0.9638  35.371  1.2584  27.292  1.4990  59.454  1.0583 52.211  1.4355 7.243668       1.783454  
1 1 1 8  17 19 o 92.944  0.8299 87.070  1.4230  88.064  1.7143  84.868  2.5516  93.818  0.9137 92.070  1.3857 1.748428       1.659793  
1 1 1 8  17 20 o 68.424  0.7179 46.621  0.9664  45.625  1.2518  48.090  1.5203  67.528  0.9269 69.321  1.0966 -1.792542      1.435826  
1 1 1 8  17 21 o 108.336 1.1391 117.520 2.4670  119.159 3.5519  115.992 3.4290  109.064 1.6283 107.609 1.5933 1.454979       2.278173  
1 1 1 8  17 22 o 128.749 1.5497 164.718 3.6428  162.347 4.3270  170.488 6.7498  127.271 1.6999 130.227 2.5916 -2.956078      3.099344  
1 1 1 8  17 23 o 44.701  1.1546 19.872  1.0122  20.774  1.6127  19.285  1.3002  45.524  1.7713 43.877  1.4817 1.646790       2.309299  
1 1 1 8  17 24 o 14.055  2.4116 2.0684  0.6732  2.3694  0.9686  1.7872  0.9363  15.032  3.3111 13.077  3.5069 1.954622       4.823109  
1 1 1 8  17 25 o 22.075  1.5352 5.0256  0.6539  5.5062  0.8472  4.3172  1.0284  23.430  1.8078 20.719  2.4818 2.710993       3.070437  
1 1 1 8  17 26 o 64.119  0.7882 41.240  1.0069  42.074  1.3738  40.272  1.4801  64.824  1.0596 63.413  1.1670 1.411045       1.576304  
1 1 1 8  17 27 o 126.345 0.9065 159.473 2.2180  158.141 2.8000  161.716 3.6338  125.667 1.1141 127.022 1.4304 -1.355476      1.813054  
1 1 1 8  17 28 o 30.930  1.0680 9.5414  0.6474  9.3211  0.8315  9.8803  1.0315  30.489  1.3636 31.371  1.6440 -0.8819160     2.135960  
1 1 1 8  17 29 o 24.056  1.4665 5.8380  0.6975  7.0235  1.0066  4.7427  0.9675  26.423  1.9047 21.689  2.2303 4.733866       2.932953  
1 1 1 8  17 30 o 22.158  1.4665 5.0755  0.6329  5.7467  0.8443  4.2148  0.9561  23.898  1.7665 20.418  2.3413 3.479507       2.932931  
1 1 1 8  17 31 o 62.749  0.7965 39.608  0.9929  38.339  1.4794  40.648  1.3392  61.821  1.1966 63.678  1.0516 -1.856915      1.592969  
1 1 1 8  17 32 o 11.332  2.2674 1.3720  0.5841  0.5670  0.8836  1.9970  0.7785  8.9632  3.4637 13.701  2.9269 -4.737744      4.534766  
1 1 1 8  17 33 o 53.687  0.7878 28.753  0.8190  29.782  1.3482  28.152  1.0311  54.412  1.2389 52.962  0.9734 1.449921       1.575547  
1 1 1 8  17 34 o 28.421  1.0769 7.8789  0.5943  9.3494  0.9941  7.0607  0.7414  30.389  1.6355 26.452  1.4015 3.937214       2.153880  
1 1 1 8  17 35 o 37.993  0.8987 14.707  0.6625  14.076  1.0630  15.108  0.8471  37.269  1.4261 38.717  1.0939 -1.447872      1.797316  
1 1 1 8  17 36 o 12.380  2.1572 1.7308  0.5198  1.5769  0.8586  1.8199  0.6531  11.829  3.4301 12.931  2.6170 -1.101560      4.314381  
1 1 1 8  17 37 o 6.2268  1.9760 -0.2255 0.5101  -0.5995 0.8369  -0.0045 0.6435  6.1108  2.8398 6.3428  2.7484 -0.2319665     3.952009  
1 1 1 8  17 38 o 21.130  1.6475 4.6132  0.6511  5.1783  1.1696  4.3594  0.7838  21.830  2.6790 20.430  1.9183 1.399479       3.294949  
1 1 1 8  17 39 o 17.777  1.6061 3.3390  0.5579  3.7885  0.9097  3.0679  0.7064  18.608  2.4443 16.945  2.0843 1.662823       3.212282  
1 1 1 8  17 40 o 6.0551  1.9632 -0.4913 0.5290  0.2448  0.8642  -0.9325 0.6691  7.4073  3.1970 4.7030  2.2793 2.704318       3.926339  
1 1 1 8  17 41 o 9.5962  2.4463 0.6300  0.6311  2.3560  1.1364  -0.1397 0.7588  12.953  3.9928 6.2398  2.8274 6.712800       4.892509  
1 1 1 8  17 42 o 7.9439  2.3419 0.5070  0.6470  -0.0330 0.9257  1.0227  0.9048  6.8456  3.1093 9.0421  3.5027 -2.196462      4.683710  
1 1 1 8  17 43 o 16.556  2.2591 3.5240  0.6780  3.9143  1.2215  3.3502  0.8151  16.276  3.8150 16.836  2.4208 -0.5603485     4.518248  
1 1 1 8  18 0  o 163.459 1.3920 267.290 4.5501  267.290 4.5501  267.290 4.5501  163.459 1.3920 163.459 1.3920 0.000000       0.000000  
1 1 1 8  18 1  f 199.331 1.2687 396.666 4.9765  392.681 6.4672  402.452 7.7922  198.116 1.6322 200.546 1.9427 -2.430450      2.537373  
1 1 1 8  18 2  o 108.468 0.8025 117.420 1.7109  119.077 2.6886  116.292 2.2179  109.108 1.2321 107.829 1.0285 1.278908       1.604902  
1 1 1 8  18 3  o 28.000  0.7969 7.8330  0.4458  7.6575  0.6145  8.0280  0.6478  27.669  1.1105 28.330  1.1433 -0.6612225     1.593781  
1 1 1 8  18 4  o 54.325  0.6121 29.288  0.6292  28.825  0.7705  30.216  1.0903  53.686  0.7176 54.964  0.9919 -1.278389      1.224213  
1 1 1 8  18 5  o 101.829 0.7269 103.654 1.4212  103.501 1.7758  103.928 2.3702  101.728 0.8728 101.932 1.1627 -0.2038651     1.453823  
1 1 1 8  18 6  o 59.146  0.6418 35.082  0.7530  35.768  1.0083  34.218  1.1321  59.802  0.8431 58.490  0.9678 1.311813       1.283502  
1 1 1 8  18 7  o 156.274 0.9799 245.039 2.9759  247.411 3.7948  241.251 4.7960  157.267 1.2065 155.281 1.5443 1.986511       1.959707  
1 1 1 8  18 8  o 37.000  0.7255 13.726  0.5356  14.506  0.7480  12.905  0.7673  38.082  0.9821 35.919  1.0681 2.163044       1.450977  
1 1 1 8  18 9  o 119.839 0.9710 141.620 1.9976  139.708 2.2892  147.721 4.0898  118.183 0.9685 121.494 1.6831 -3.310570      1.941902  
1 1 1 8  18 10 o 169.021 1.1021 285.776 3.6845  285.128 4.8604  286.652 5.6494  168.805 1.4396 169.238 1.6691 -0.4328003     2.204174  
1 1 1 8  18 11 o 119.508 0.9092 142.672 2.1696  146.607 3.1773  139.236 2.9696  121.047 1.3124 117.968 1.2587 3.079529       1.818435  
1 1 1 8  18 12 o 84.267  0.6781 70.734  1.0981  69.971  1.3705  72.100  1.8351  83.639  0.8193 84.895  1.0808 -1.255501      1.356252  
1 1 1 8  18 13 o 103.845 0.7497 107.849 1.5060  107.753 1.9017  108.009 2.4664  103.788 0.9162 103.901 1.1869 -0.1126785     1.499375  
1 1 1 8  18 14 o 68.640  0.6550 46.781  0.8614  45.937  1.0693  48.342  1.4541  67.768  0.7889 69.513  1.0459 -1.744377      1.310091  
1 1 1 8  18 15 o 71.919  0.6631 51.716  0.9230  51.630  1.1659  51.860  1.5106  71.843  0.8114 71.995  1.0491 -0.1526031     1.326267  
1 1 1 8  18 16 o 58.347  0.6581 34.144  0.7444  34.407  0.9452  33.715  1.2080  58.647  0.8059 58.047  1.0405 0.6002426      1.316111  
1 1 1 8  18 17 o 80.324  0.8719 63.751  1.2795  62.588  1.5189  66.596  2.3744  79.091  0.9602 81.556  1.4557 -2.464882      1.743860  
1 1 1 8  18 18 o 145.591 1.0046 211.929 2.8894  210.310 3.7937  214.165 4.4590  144.943 1.3087 146.238 1.5246 -1.294647      2.009217  
1 1 1 8  18 19 o 104.577 0.9535 110.640 1.8894  113.207 2.3400  105.831 3.2028  106.358 1.1000 102.795 1.5578 3.562721       1.907080  
1 1 1 8  18 20 o 111.838 0.8600 124.673 1.8966  122.132 2.4713  128.314 2.9585  110.466 1.1186 113.209 1.3066 -2.743271      1.720041  
1 1 1 8  18 21 o 30.514  1.7473 8.5231  0.9675  7.5251  1.1233  11.390  1.9039  27.386  2.0508 33.643  2.8296 -6.256229      3.494680  
1 1 1 8  18 22 o 36.335  1.2265 13.187  0.7938  13.133  0.9299  13.333  1.5239  36.217  1.2838 36.454  2.0902 -0.2375565     2.452994  
1 1 1 8  18 23 o 95.525  0.8890 91.166  1.6115  90.724  1.9844  92.021  2.7615  95.206  1.0422 95.845  1.4406 -0.6385422     1.778044  
1 1 1 8  18 24 o 28.155  1.1669 7.6411  0.6153  7.1269  0.7382  8.8122  1.1140  26.673  1.3838 29.637  1.8794 -2.964369      2.333858  
1 1 1 8  18 25 o 77.419  0.7487 60.245  1.1363  61.238  1.4745  58.792  1.7831  78.217  0.9426 76.620  1.1636 1.596947       1.497435  
1 1 1 8  18 26 o 19.975  1.5538 3.9887  0.6167  3.8233  0.8197  4.2044  0.9361  19.505  2.1014 20.445  2.2893 -0.9397678     3.107507  
1 1 1 8  18 27 o 93.400  0.8872 86.890  1.6504  93.219  2.4756  81.828  2.2141  96.437  1.2835 90.363  1.2251 6.074532       1.774381  
1 1 1 8  18 28 o 80.061  0.8647 64.213  1.3841  65.647  1.9908  62.871  1.9256  80.925  1.2300 79.197  1.2157 1.727608       1.729458  
1 1 1 8  18 29 o 23.519  1.5002 5.5687  0.7027  6.3010  1.0177  4.9015  0.9715  25.002  2.0353 22.036  2.2044 2.966007       3.000367  
1 1 1 8  18 30 o 39.087  1.0375 15.353  0.8106  15.116  1.1586  15.580  1.1346  38.788  1.4935 39.385  1.4404 -0.5974960     2.074916  
1 1 1 8  18 31 o 34.282  1.0497 11.558  0.7049  13.128  1.1430  10.594  0.8954  36.103  1.5830 32.460  1.3792 3.643127       2.099494  
1 1 1 8  18 32 o 32.729  1.1037 10.888  0.7044  10.427  1.1157  11.193  0.9084  32.114  1.7371 33.344  1.3621 -1.229767      2.207487  
1 1 1 8  18 33 o 55.377  0.8543 30.340  0.9343  27.767  1.2108  34.127  1.4690  52.540  1.1522 58.214  1.2617 -5.673168      1.708675  
1 1 1 8  18 34 o 41.660  0.8566 17.505  0.7133  17.473  1.0270  17.534  0.9915  41.617  1.2338 41.703  1.1887 -0.8571243E-01 1.713269  
1 1 1 8  18 35 o 17.533  1.5662 3.1895  0.5489  3.3225  0.7921  3.0667  0.7613  17.884  2.2144 17.182  2.2154 0.7025642      3.132323  
1 1 1 8  18 36 o 25.706  1.1674 6.7853  0.5989  6.4276  0.8586  7.1243  0.8358  25.020  1.7159 26.392  1.5834 -1.372271      2.334853  
1 1 1 8  18 37 o 19.303  1.4625 3.8904  0.5632  4.2748  0.8114  3.5330  0.7823  20.247  2.0038 18.358  2.1308 1.889362       2.925006  
1 1 1 8  18 38 o 11.077  2.4708 1.4909  0.6286  1.0988  0.9125  1.8450  0.8671  9.8440  3.5783 12.309  3.4081 -2.465458      4.941641  
1 1 1 8  18 39 o 17.383  1.6167 3.2859  0.5612  3.5160  0.7998  3.0627  0.7876  18.023  2.2187 16.743  2.3520 1.280380       3.233351  
1 1 1 8  18 40 o 11.450  2.5824 1.5032  0.7130  0.6643  0.9175  2.7824  1.1330  8.4533  3.4424 14.448  3.8503 -5.994277      5.164737  
1 1 1 8  18 41 o 9.8633  2.6777 1.3425  0.7395  1.3907  0.9469  1.2673  1.1839  10.040  3.6456 9.6869  3.9230 0.3529406      5.355360  
1 1 1 8  18 42 o 11.104  2.6036 1.8257  0.6655  1.8346  0.8231  1.8089  1.1308  11.492  3.3668 10.717  3.9723 0.7745295      5.207151  
1 1 1 8  18 43 o 14.661  2.4070 3.1761  0.6873  2.7357  1.1794  3.4027  0.8458  12.626  4.0937 16.696  2.5331 -4.069113      4.814001  
1 1 1 8  19 0  o 320.586 2.5634 1028.72 16.433  1028.72 16.433  1028.72 16.433  320.586 2.5634 320.586 2.5634 0.000000       0.000000  
1 1 1 8  19 1  o 124.293 0.8033 154.452 1.9960  157.047 2.8760  152.040 2.7723  125.299 1.1476 123.287 1.1243 2.012718       1.606627  
1 1 1 8  19 2  o 157.053 0.9553 246.638 2.9990  250.400 4.3230  243.147 4.1640  158.206 1.3663 155.899 1.3355 2.306824       1.910536  
1 1 1 8  19 3  o 16.679  1.2420 2.7963  0.4125  3.0029  0.5728  2.5736  0.5946  17.323  1.6532 16.036  1.8540 1.287338       2.484002  
1 1 1 8  19 4  o 134.572 0.8496 181.156 2.2867  180.592 3.2184  181.730 3.2494  134.361 1.1977 134.783 1.2054 -0.4225159     1.699271  
1 1 1 8  19 5  o 52.988  0.6545 28.233  0.6879  29.443  0.9278  26.756  1.0252  54.256  0.8550 51.719  0.9912 2.537308       1.308956  
1 1 1 8  19 6  o 70.426  0.6284 49.779  0.8511  50.238  1.0687  48.983  1.4074  70.873  0.7540 69.978  1.0056 0.8954620      1.256857  
1 1 1 8  19 7  o 105.478 0.7457 111.421 1.5193  111.786 1.9164  110.802 2.4928  105.716 0.9064 105.240 1.1843 0.4758606      1.491372  
1 1 1 8  19 8  o 40.547  0.9038 15.839  0.6380  15.250  0.7323  17.694  1.2996  39.045  0.9378 42.048  1.5454 -3.002720      1.807653  
1 1 1 8  19 9  o 40.414  0.8939 16.125  0.5892  15.970  0.6616  16.718  1.2952  39.958  0.8279 40.870  1.5845 -0.9118347     1.787774  
1 1 1 8  19 10 o 95.062  0.8058 90.284  1.5304  87.792  2.1080  93.062  2.2254  93.677  1.1251 96.447  1.1537 -2.769608      1.611508  
1 1 1 8  19 11 o 90.004  0.7241 81.347  1.2961  84.439  1.7627  77.709  1.9124  91.875  0.9593 88.134  1.0850 3.741524       1.448226  
1 1 1 8  19 12 o 38.548  0.7120 15.040  0.5298  15.576  0.6735  14.171  0.8580  39.461  0.8533 37.635  1.1399 1.825855       1.423939  
1 1 1 8  19 13 o 87.365  0.6997 76.100  1.1754  75.426  1.4690  77.301  1.9597  86.833  0.8459 87.896  1.1148 -1.062370      1.399359  
1 1 1 8  19 14 o 57.676  0.6538 33.435  0.7315  33.935  0.9314  32.631  1.1817  58.244  0.7996 57.107  1.0346 1.136837       1.307566  
1 1 1 8  19 15 o 38.891  0.7400 15.101  0.5561  15.003  0.7001  15.267  0.9154  38.725  0.9039 39.058  1.1718 -0.3325081     1.479905  
1 1 1 8  19 16 o 41.696  0.7260 17.420  0.5843  17.488  0.7362  17.306  0.9603  41.808  0.8805 41.584  1.1546 0.2244530      1.452024  
1 1 1 8  19 17 o 27.796  1.1415 7.0671  0.5479  6.4867  0.6211  9.1023  1.1631  25.457  1.2199 30.134  1.9299 -4.677475      2.283088  
1 1 1 8  19 18 o 127.589 0.8726 163.353 2.1655  164.716 2.7642  161.189 3.4842  128.294 1.0773 126.884 1.3730 1.410233       1.745175  
1 1 1 8  19 19 o 74.027  0.7841 55.370  1.0745  56.254  1.2996  53.462  1.9100  74.982  0.8666 73.073  1.3069 1.909424       1.568147  
1 1 1 8  19 20 o 16.918  2.7049 3.2465  0.8564  3.7397  1.0234  2.0942  1.5643  19.284  2.6535 14.551  4.7143 4.733676       5.409797  
1 1 1 8  19 21 o 15.980  2.4909 2.5655  0.7961  2.5655  0.7961  ?       ?       15.980  2.4909 ?       ?      ?              ?         
1 1 1 8  19 22 o 78.557  0.8350 62.039  1.2485  62.620  1.5482  60.958  2.1112  79.100  0.9786 78.014  1.3531 1.086189       1.669909  
1 1 1 8  19 23 o 63.638  0.8148 40.979  0.9655  41.760  1.1747  39.352  1.6953  64.597  0.9092 62.679  1.3524 1.918594       1.629587  
1 1 1 8  19 24 o 118.255 0.8654 139.794 1.9783  139.000 2.4924  141.146 3.2523  117.827 1.0577 118.684 1.3702 -0.8572693     1.730890  
1 1 1 8  19 25 o 24.495  1.2513 6.0833  0.5928  6.2795  0.7551  5.7682  0.9570  25.027  1.5086 23.963  1.9968 1.063417       2.502637  
1 1 1 8  19 26 o 21.292  1.5107 4.9239  0.5921  5.9152  0.7589  3.3814  0.9466  24.280  1.5628 18.303  2.5859 5.976488       3.021473  
1 1 1 8  19 27 o 12.370  2.0798 1.7081  0.5643  2.5353  0.7337  0.5096  0.8831  15.855  2.3137 8.8849  3.4567 6.970381       4.159578  
1 1 1 8  19 28 o 32.762  1.1434 10.786  0.7489  10.785  1.0744  10.788  1.0443  32.757  1.6399 32.766  1.5936 -0.8422852E-02 2.286703  
1 1 1 8  19 29 o 50.776  0.8218 25.932  0.8197  26.280  1.0674  25.433  1.2797  51.206  1.0423 50.347  1.2709 0.8595200      1.643657  
1 1 1 8  19 30 o 11.960  2.3240 1.4981  0.5656  1.3897  0.7342  1.6563  0.8868  11.449  3.1215 12.472  3.4440 -1.023416      4.648098  
1 1 1 8  19 31 o 22.705  1.3842 5.2926  0.6157  5.6264  0.8098  4.8354  0.9478  23.599  1.7156 21.811  2.1727 1.788383       2.768426  
1 1 1 8  19 32 o 40.680  0.9233 16.449  0.7424  18.071  1.1609  15.326  0.9656  42.340  1.3709 39.021  1.2373 3.319153       1.846698  
1 1 1 8  19 33 o 47.273  0.8697 22.322  0.8089  23.637  1.2782  21.443  1.0448  48.396  1.3206 46.150  1.1320 2.245430       1.739305  
1 1 1 8  19 34 o 27.487  1.3008 7.8898  0.6725  7.3095  1.1428  8.1972  0.8318  26.574  2.1502 28.401  1.4644 -1.826454      2.601528  
1 1 1 8  19 35 o 22.179  1.4928 4.6984  0.6348  6.8613  1.0994  3.6170  0.7774  25.688  2.1399 18.670  2.0820 7.018063       2.985607  
1 1 1 8  19 36 o 13.715  2.3617 2.1412  0.6207  2.2183  1.0512  2.1000  0.7691  13.719  3.7325 13.712  2.8946 0.7146835E-02  4.723321  
1 1 1 8  19 37 o 10.195  2.8065 0.9476  0.6830  1.5462  1.5619  0.8060  0.7595  11.550  4.5697 8.8395  3.2595 2.710325       5.613080  
1 1 1 8  19 38 o 14.619  2.5801 2.5695  0.7269  3.0726  1.2303  2.2997  0.9010  15.444  3.9634 13.795  3.3043 1.649660       5.160138  
1 1 1 8  19 39 o 9.3363  2.4220 1.0313  0.5930  0.9147  0.9213  1.1138  0.7749  9.0882  3.5318 9.5845  3.3153 -0.4962902     4.844027  
1 1 1 8  19 40 o 16.082  2.7044 3.5277  0.8579  3.2705  1.1882  3.8077  1.2401  15.389  3.8630 16.774  3.7859 -1.385160      5.408867  
1 1 1 8  19 41 o 6.6450  2.1674 -0.1901 0.6374  -0.3155 0.7896  0.0445  1.0799  5.9477  2.7619 7.3422  3.3411 -1.394512      4.334856  
1 1 1 8  19 42 o 11.564  2.3686 1.8945  0.5802  1.7897  0.8247  1.9972  0.8164  11.175  3.3928 11.953  3.3062 -0.7777023     4.737238  
1 1 1 8  20 0  o 177.723 1.5054 316.033 5.3499  316.033 5.3499  316.033 5.3499  177.723 1.5054 177.723 1.5054 0.000000       0.000000  
1 1 1 8  20 1  o 44.520  0.7026 19.890  0.6233  20.781  0.8580  18.895  0.9069  45.580  0.9412 43.461  1.0434 2.119308       1.405174  
1 1 1 8  20 2  o 209.663 1.2283 439.979 5.1505  438.489 7.2419  441.505 7.3266  209.305 1.7300 210.021 1.7442 -0.7168732     2.456682  
1 1 1 8  20 3  o 314.372 1.7838 990.115 11.214  998.404 16.038  982.188 15.685  315.654 2.5404 313.089 2.5049 2.565094       3.567658  
1 1 1 8  20 4  f 122.651 0.8024 150.466 1.9680  151.970 2.8141  149.025 2.7532  123.250 1.1416 122.051 1.1279 1.199326       1.604832  
1 1 1 8  20 5  o 72.399  0.6245 52.412  0.9041  53.388  1.2934  51.479  1.2644  73.057  0.8852 71.740  0.8812 1.317451       1.249044  
1 1 1 8  20 6  o 77.669  0.6905 60.452  1.0644  61.246  1.4251  59.450  1.6008  78.249  0.9106 77.090  1.0383 1.159134       1.381030  
1 1 1 8  20 7  o 98.662  0.7271 97.570  1.3831  98.106  1.7409  96.653  2.2774  99.035  0.8789 98.290  1.1585 0.7459106      1.454170  
1 1 1 8  20 8  o 160.346 1.1482 257.687 3.3408  258.151 3.9661  256.554 6.1989  160.627 1.2346 160.066 1.9364 0.5613403      2.296440  
1 1 1 8  20 9  o 220.149 1.4884 485.474 6.5532  486.737 9.3018  484.229 9.2338  220.432 2.1099 219.865 2.0999 0.5669556      2.976768  
1 1 1 8  20 10 o 174.750 1.2221 305.701 4.2704  302.810 5.9684  308.735 6.1126  173.905 1.7160 175.595 1.7405 -1.689957      2.444212  
1 1 1 8  20 11 o 86.460  0.6893 75.066  1.1564  75.957  1.4716  73.627  1.8697  87.139  0.8444 85.782  1.0898 1.357040       1.378635  
1 1 1 8  20 12 o 80.785  0.6798 65.423  1.0618  65.805  1.3420  64.784  1.7364  81.105  0.8273 80.464  1.0790 0.6415482      1.359658  
1 1 1 8  20 13 o 88.712  0.7031 78.885  1.2096  79.331  1.5357  78.157  1.9633  89.049  0.8623 88.376  1.1107 0.6735001      1.406161  
1 1 1 8  20 14 o 95.622  0.8734 92.750  1.4891  94.288  1.7546  88.789  2.8154  97.079  0.9037 94.166  1.4949 2.912704       1.746824  
1 1 1 8  20 15 o 30.432  0.8535 9.1383  0.5039  8.7553  0.6334  9.7988  0.8319  29.579  1.0707 31.286  1.3295 -1.706928      1.707034  
1 1 1 8  20 16 o 44.712  0.7114 20.025  0.6181  20.091  0.7869  19.919  0.9990  44.812  0.8780 44.612  1.1196 0.1999397      1.422790  
1 1 1 8  20 17 f 62.974  0.8447 37.833  0.8911  36.395  1.0047  43.139  1.9293  60.314  0.8329 65.633  1.4697 -5.318878      1.689316  
1 1 1 8  20 18 o 96.411  0.8757 93.816  1.6176  95.783  2.0279  90.376  2.6821  97.828  1.0365 94.993  1.4117 2.835037       1.751358  
1 1 1 8  20 19 o 24.329  2.2267 5.9419  1.0835  5.9419  1.0835  ?       ?       24.329  2.2267 ?       ?      ?              ?         
1 1 1 8  20 20 o 54.768  1.2867 30.057  1.2971  30.035  1.5551  30.108  2.3513  54.762  1.4199 54.774  2.1463 -0.1245117E-01 2.573485  
1 1 1 8  20 21 o 59.694  0.8096 35.487  0.8894  35.198  1.0642  36.158  1.6196  59.306  0.8972 60.082  1.3478 -0.7755165     1.619154  
1 1 1 8  20 22 o 29.684  1.0281 8.9549  0.5912  9.3850  0.7583  8.2886  0.9439  30.614  1.2385 28.755  1.6413 1.858978       2.056124  
1 1 1 8  20 23 o 79.876  0.7512 63.899  1.1644  63.950  1.4778  63.816  1.8909  79.930  0.9245 79.822  1.1844 0.1083984      1.502490  
1 1 1 8  20 24 o 21.147  1.6290 4.8205  0.6126  5.3099  0.7397  3.7522  1.0930  23.010  1.6074 19.284  2.8339 3.725880       3.258034  
1 1 1 8  20 25 o 48.399  0.8465 23.510  0.8092  23.722  1.0662  23.224  1.2427  48.663  1.0955 48.134  1.2908 0.5293922      1.693046  
1 1 1 8  20 26 o 24.429  1.2723 5.9730  0.6054  5.8879  0.7704  6.1103  0.9788  24.216  1.5907 24.642  1.9862 -0.4255161     2.544597  
1 1 1 8  20 27 o 22.703  1.4559 5.2701  0.6507  6.1386  0.9025  4.3299  0.9390  24.699  1.8270 20.708  2.2672 3.990335       2.911771  
1 1 1 8  20 28 o 7.7888  2.3189 0.0430  0.6265  -0.2775 0.8925  0.3542  0.8795  7.1301  3.1567 8.4475  3.3977 -1.317424      4.637805  
1 1 1 8  20 29 f 49.737  0.8278 24.472  0.8024  23.329  1.0154  26.373  1.3095  48.229  1.0526 51.244  1.2777 -3.014317      1.655500  
1 1 1 8  20 30 o 29.047  1.1173 8.5645  0.6359  8.8078  0.8276  8.2138  0.9937  29.580  1.3989 28.513  1.7426 1.066620       2.234611  
1 1 1 8  20 31 o 32.831  1.0376 10.909  0.6670  11.046  0.8629  10.706  1.0514  33.118  1.3028 32.544  1.6154 0.5741653      2.075288  
1 1 1 8  20 32 o 14.958  2.0047 2.4141  0.5725  2.6091  0.7448  2.1325  0.8949  15.938  2.3365 13.978  3.2583 1.959455       4.009455  
1 1 1 8  20 33 o 32.087  0.9987 10.429  0.6401  10.711  0.9337  10.179  0.8792  32.487  1.4371 31.687  1.3873 0.8006592      1.997443  
1 1 1 8  20 34 o 26.425  1.1256 7.1522  0.5929  6.6130  0.8483  7.6671  0.8290  25.422  1.6686 27.429  1.5112 -2.007200      2.251197  
1 1 1 8  20 35 o 17.743  1.5556 3.2998  0.5509  3.0922  0.7839  3.5022  0.7742  17.160  2.2842 18.326  2.1124 -1.165623      3.111211  
1 1 1 8  20 36 o 7.7592  2.1535 0.3888  0.5239  -0.1389 0.7618  0.8622  0.7216  6.4947  2.8918 9.0238  3.1917 -2.529191      4.306919  
1 1 1 8  20 37 f 7.8096  2.3362 0.3367  0.6290  0.2888  0.9269  0.3776  0.8564  7.8107  3.3394 7.8086  3.2681 0.2129555E-02  4.672484  
1 1 1 8  20 38 o 17.237  2.0265 3.4282  0.6783  4.0330  1.0023  2.9173  0.9213  18.871  2.6558 15.602  3.0616 3.268870       4.052964  
1 1 1 8  20 39 o 13.396  2.5119 2.4273  0.7208  1.6121  1.0797  3.0828  0.9682  10.940  3.9006 15.851  3.1660 -4.910355      5.023740  
1 1 1 8  20 40 o 6.6412  3.1346 0.0000  0.0000  ?       ?       -0.5411 1.1033  ?       ?      6.6412  3.1346 ?              ?         
1 1 1 8  20 41 o 5.9694  1.9588 -0.3943 0.5941  -1.3065 0.9304  0.2338  0.7721  5.1969  2.5599 6.7418  2.9656 -1.544949      3.917589  
1 1 1 8  20 42 o 8.3361  2.3776 0.9759  0.6471  0.3940  1.0936  1.2894  0.8027  7.4051  3.3677 9.2671  3.3573 -1.862033      4.755292  
1 1 1 8  21 0  o 79.566  0.9231 63.343  1.4685  63.343  1.4685  63.343  1.4685  79.566  0.9231 79.566  0.9231 0.000000       0.000000  
1 1 1 8  21 1  o 111.406 0.7601 124.160 1.6935  123.808 2.3860  124.517 2.4040  111.246 1.0724 111.564 1.0774 -0.3179398     1.520144  
1 1 1 8  21 2  o 93.051  0.6960 86.613  1.2951  86.490  1.8227  86.739  1.8406  92.984  0.9801 93.117  0.9883 -0.1331329     1.391923  
1 1 1 8  21 3  o 314.918 1.7902 993.863 11.273  986.227 15.765  1001.85 16.127  313.686 2.5128 316.151 2.5505 -2.464905      3.580389  
1 1 1 8  21 4  o 134.923 0.8640 181.861 2.3279  177.433 3.1888  186.914 3.4062  133.169 1.1973 136.677 1.2461 -3.508652      1.728049  
1 1 1 8  21 5  o 49.729  0.6421 24.737  0.6383  25.846  0.9080  23.653  0.8975  50.832  0.8931 48.626  0.9229 2.205448       1.284253  
1 1 1 8  21 6  f 58.053  0.6341 33.611  0.7351  36.051  1.0728  31.452  1.0092  60.032  0.8936 56.073  0.8999 3.959419       1.268199  
1 1 1 8  21 7  o 63.627  0.6454 40.458  0.7870  40.358  0.9809  40.639  1.3186  63.519  0.7721 63.734  1.0345 -0.2140884     1.290864  
1 1 1 8  21 8  o 62.455  0.7354 39.024  0.9185  38.611  1.2939  39.444  1.3042  62.121  1.0414 62.789  1.0385 -0.6672249     1.470773  
1 1 1 8  21 9  o 126.030 1.0677 158.475 2.6263  161.516 4.2205  156.553 3.3550  126.998 1.6616 125.062 1.3413 1.935150       2.135456  
1 1 1 8  21 10 o 150.527 0.9738 226.071 2.8134  224.178 3.5083  229.480 4.7092  149.669 1.1720 151.385 1.5554 -1.715668      1.947524  
1 1 1 8  21 11 o 48.228  0.7104 23.191  0.6781  22.723  0.8923  23.829  1.0430  47.657  0.9362 48.799  1.0687 -1.141521      1.420778  
1 1 1 8  21 12 o 79.540  0.6843 63.046  1.0465  62.386  1.3071  64.225  1.7466  78.968  0.8276 80.112  1.0901 -1.143646      1.368641  
1 1 1 8  21 13 o 72.745  0.8615 51.973  1.1349  50.680  1.3371  55.306  2.1469  71.170  0.9393 74.319  1.4444 -3.149536      1.722941  
1 1 1 8  21 14 o 29.996  0.8741 9.1085  0.5040  9.3945  0.6362  8.6266  0.8258  30.640  1.0381 29.353  1.4067 1.287437       1.748273  
1 1 1 8  21 15 o 55.584  0.6815 30.520  0.7276  29.552  0.9034  32.307  1.2276  54.350  0.8311 56.818  1.0803 -2.468185      1.363015  
1 1 1 8  21 16 o 79.489  0.8299 62.817  1.2497  61.923  1.5328  64.589  2.1584  78.664  0.9743 80.314  1.3437 -1.650116      1.659758  
1 1 1 8  21 17 o 50.542  1.0017 26.350  0.9198  27.520  1.1057  23.720  1.6574  52.437  1.0543 48.647  1.7035 3.789162       2.003364  
1 1 1 8  21 18 o 99.319  1.2120 99.848  2.3570  104.183 3.0760  93.681  3.6683  101.981 1.5081 96.656  1.8976 5.325500       2.423922  
1 1 1 8  21 19 o 39.788  1.3966 16.730  0.9613  17.694  1.1274  14.162  1.8398  42.034  1.3410 37.542  2.4503 4.492046       2.793297  
1 1 1 8  21 20 o 69.064  0.8698 47.247  1.0495  46.710  1.2140  48.835  2.0880  68.319  0.8885 69.809  1.4955 -1.489944      1.739548  
1 1 1 8  21 21 o 72.651  0.8734 53.984  1.1385  55.495  1.3509  50.282  2.1148  74.466  0.9071 70.836  1.4927 3.630432       1.746711  
1 1 1 8  21 22 o 103.702 0.8118 107.449 1.6304  106.682 2.0593  108.738 2.6690  103.226 0.9975 104.177 1.2810 -0.9505920     1.623542  
1 1 1 8  21 23 o 40.676  0.8784 16.623  0.6970  16.799  0.8945  16.352  1.1119  40.959  1.0920 40.394  1.3763 0.5648003      1.756874  
1 1 1 8  21 24 o 50.512  0.8016 25.396  0.7879  24.864  0.9993  26.271  1.2809  49.827  1.0028 51.196  1.2509 -1.369583      1.603269  
1 1 1 8  21 25 o 33.395  1.0131 11.196  0.6574  11.219  0.8364  11.160  1.0632  33.452  1.2502 33.338  1.5945 0.1144524      2.026198  
1 1 1 8  21 26 o 17.990  1.7879 3.5251  0.5826  4.1127  0.7469  2.6123  0.9310  20.214  1.8476 15.767  3.0616 4.447233       3.575895  
1 1 1 8  21 27 o 54.409  0.8948 29.697  0.9736  29.169  1.3675  30.240  1.3864  53.919  1.2681 54.900  1.2627 -0.9814415     1.789515  
1 1 1 8  21 28 o 19.361  1.5823 3.8098  0.6037  3.8714  0.7926  3.7247  0.9315  19.571  2.0250 19.151  2.4319 0.4196548      3.164617  
1 1 1 8  21 29 o 28.357  1.1222 7.9217  0.6253  7.1734  0.7992  9.1025  1.0040  26.683  1.4976 30.030  1.6717 -3.346966      2.244404  
1 1 1 8  21 30 o 23.369  1.3250 5.6170  0.6035  5.9325  0.7844  5.1594  0.9446  24.227  1.6189 22.512  2.0980 1.714916       2.650042  
1 1 1 8  21 31 o 24.503  1.2673 6.1780  0.6073  6.5470  0.7953  5.6620  0.9404  25.437  1.5633 23.569  1.9950 1.868114       2.534559  
1 1 1 8  21 32 o 21.636  1.3592 4.7194  0.5806  4.3283  0.7518  5.2970  0.9137  20.570  1.8275 22.702  2.0123 -2.131744      2.718300  
1 1 1 8  21 33 o 22.997  1.2442 5.4380  0.5704  5.1281  0.8233  5.7242  0.7911  22.337  1.8429 23.656  1.6720 -1.319155      2.488369  
1 1 1 8  21 34 o 19.234  1.4474 3.8436  0.5567  3.9425  0.7962  3.7490  0.7786  19.477  2.0438 18.991  2.0500 0.4862385      2.894792  
1 1 1 8  21 35 o 33.087  0.9774 11.196  0.6461  10.779  0.9216  11.599  0.9061  32.461  1.4195 33.713  1.3438 -1.251785      1.954703  
1 1 1 8  21 36 o 6.4825  2.0200 -0.1296 0.5257  0.3214  0.7598  -0.5436 0.7280  7.4010  3.0866 5.5640  2.6067 1.836949       4.040059  
1 1 1 8  21 37 f 10.383  2.5654 1.3134  0.6554  1.4793  0.9726  1.1755  0.8871  10.846  3.7180 9.9208  3.5357 0.9253330      5.130783  
1 1 1 8  21 38 o 8.8172  2.4896 0.6581  0.6368  0.3108  0.7795  1.3551  1.1043  7.2928  3.0880 10.342  3.9059 -3.048756      4.979111  
1 1 1 8  21 39 o 8.9143  2.6792 0.8575  0.7681  0.8273  0.8895  0.9458  1.5227  8.5048  3.4185 9.3238  4.1263 -0.8190689     5.358390  
1 1 1 8  21 40 o 18.858  1.5917 4.0719  0.6003  4.0382  0.8434  4.1066  0.8546  18.785  2.2448 18.930  2.2571 -0.1453819     3.183348  
1 1 1 8  21 41 o 7.9591  2.2424 0.7592  0.5525  0.4040  0.7807  1.1155  0.7819  7.0227  3.0350 8.8955  3.3018 -1.872779      4.484763  
1 1 1 8  22 0  o 24.077  1.4018 5.8583  0.6703  5.8583  0.6703  5.8583  0.6703  24.077  1.4018 24.077  1.4018 0.000000       0.000000  
1 1 1 8  22 1  o 30.298  0.8791 9.1908  0.5308  9.1296  0.7828  9.2430  0.7223  30.203  1.2959 30.392  1.1882 -0.1889515     1.758169  
1 1 1 8  22 2  o 230.011 1.3403 529.736 6.1631  537.137 8.8686  522.825 8.5710  231.560 1.9150 228.462 1.8758 3.097763       2.680621  
1 1 1 8  22 3  f 120.530 0.8054 145.335 1.9413  147.114 2.7741  143.628 2.7174  121.252 1.1439 119.808 1.1341 1.444267       1.610833  
1 1 1 8  22 4  o 89.491  0.6889 80.103  1.2327  79.308  1.7188  80.946  1.7688  89.034  0.9652 89.948  0.9832 -0.9139938     1.377827  
1 1 1 8  22 5  o 141.150 0.8978 199.369 2.5343  201.330 3.6198  197.484 3.5492  141.830 1.2761 140.470 1.2633 1.360016       1.795692  
1 1 1 8  22 6  o 86.278  0.7339 74.077  1.2521  77.097  1.9380  71.914  1.6404  87.776  1.1039 84.780  0.9675 2.995720       1.467873  
1 1 1 8  22 7  o 78.360  0.7704 61.445  1.2073  61.229  1.7077  61.660  1.7071  78.223  1.0915 78.498  1.0873 -0.2747345     1.540704  
1 1 1 8  22 8  o 80.617  0.7763 65.024  1.2513  65.566  1.7929  64.509  1.7471  80.944  1.1075 80.290  1.0880 0.6542282      1.552512  
1 1 1 8  22 9  o 139.198 0.9183 194.302 2.4768  195.374 3.1403  192.538 4.0288  139.724 1.1238 138.672 1.4526 1.052292       1.836570  
1 1 1 8  22 10 o 199.066 1.2233 396.522 4.6987  395.185 5.9082  398.824 7.7507  198.657 1.4870 199.474 1.9428 -0.8167572     2.446568  
1 1 1 8  22 11 o 122.140 0.9884 151.235 2.1789  153.794 2.5876  145.001 4.0394  123.971 1.0436 120.308 1.6788 3.662209       1.976717  
1 1 1 8  22 12 o 87.554  0.8728 75.469  1.3023  74.352  1.4870  79.149  2.6985  86.207  0.8624 88.901  1.5177 -2.693695      1.745612  
1 1 1 8  22 13 o 214.793 1.3055 463.578 5.4548  467.595 6.9648  457.205 8.7728  216.057 1.6118 213.530 2.0542 2.526627       2.611088  
1 1 1 8  22 14 o 58.265  0.8458 33.966  0.9856  33.966  0.9856  ?       ?       58.265  0.8458 ?       ?      ?              ?         
1 1 1 8  22 15 o 31.851  1.2045 9.9354  0.6921  9.6432  0.8125  10.708  1.3213  31.032  1.3091 32.670  2.0222 -1.637999      2.408965  
1 1 1 8  22 16 o 40.478  1.0955 16.972  0.8073  17.856  0.9741  15.033  1.4427  42.235  1.1532 38.720  1.8629 3.514835       2.190966  
1 1 1 8  22 17 o 65.382  0.8597 42.970  1.1044  43.760  1.4407  41.844  1.7198  66.122  1.0894 64.643  1.3302 1.478149       1.719388  
1 1 1 8  22 18 o 68.003  0.8992 47.318  1.1500  49.473  1.4224  43.251  1.9539  70.305  1.0116 65.701  1.4870 4.604523       1.798466  
1 1 1 8  22 19 o 16.249  2.1970 2.8512  0.6475  3.0983  0.7906  2.3481  1.1283  17.561  2.2511 14.937  3.7736 2.624222       4.394019  
1 1 1 8  22 20 o 42.586  0.8197 17.948  0.6772  17.323  0.8522  19.019  1.1155  41.599  1.0243 43.574  1.2800 -1.974976      1.639450  
1 1 1 8  22 21 o 14.084  2.0524 2.0409  0.5441  1.9406  0.6844  2.2132  0.8967  13.656  2.5997 14.512  3.1766 -0.8560753     4.104779  
1 1 1 8  22 22 o 70.012  0.9256 49.199  1.2104  49.346  1.4704  48.889  2.1318  70.200  1.0473 69.823  1.5266 0.3769836      1.851247  
1 1 1 8  22 23 o 44.339  0.8536 19.473  0.7317  18.840  0.9165  20.585  1.2150  43.368  1.0567 45.309  1.3408 -1.940823      1.707172  
1 1 1 8  22 24 o 37.571  0.9253 14.181  0.6733  14.259  0.8530  14.053  1.0965  37.721  1.1306 37.421  1.4651 0.3006096      1.850650  
1 1 1 8  22 25 o 38.261  0.9273 14.555  0.6925  14.101  0.8812  15.287  1.1198  37.501  1.1750 39.020  1.4349 -1.518391      1.854609  
1 1 1 8  22 26 o 18.615  1.7171 3.5126  0.6373  3.5775  0.8731  3.4386  0.9325  18.809  2.3210 18.421  2.5311 0.3881950      3.434134  
1 1 1 8  22 27 o 16.545  2.0149 2.8419  0.6481  3.2557  0.9303  2.4518  0.9034  17.882  2.6013 15.208  3.0777 2.673806       4.029778  
1 1 1 8  22 28 f 8.9341  2.1637 0.6441  0.5443  1.2998  0.7004  -0.3554 0.8647  11.055  3.0639 6.8137  3.0561 4.240779       4.327488  
1 1 1 8  22 29 o 11.883  2.2962 1.4741  0.5543  1.2470  0.7141  1.8184  0.8792  10.819  3.1251 12.947  3.3650 -2.127265      4.592369  
1 1 1 8  22 30 o 34.773  0.9886 12.153  0.6731  11.957  0.8647  12.456  1.0725  34.448  1.2550 35.097  1.5279 -0.6484528     1.977217  
1 1 1 8  22 31 o 15.915  1.8545 2.7003  0.5663  2.7811  0.7440  2.5890  0.8730  16.396  2.2689 15.434  2.9341 0.9624805      3.709062  
1 1 1 8  22 32 o 21.613  1.3960 4.8922  0.5877  5.2050  0.7658  4.4442  0.9165  22.553  1.6979 20.674  2.2165 1.878979       2.792096  
1 1 1 8  22 33 o 8.0356  2.1918 0.4747  0.5291  0.8542  0.6895  -0.0691 0.8252  9.0814  3.1287 6.9899  3.0704 2.091526       4.383593  
1 1 1 8  22 34 o 27.768  1.0739 7.9007  0.5962  8.1775  0.8525  7.6357  0.8341  28.248  1.5089 27.288  1.5284 0.9603653      2.147752  
1 1 1 8  22 35 o 27.503  1.1258 7.8405  0.6184  8.4514  0.8934  7.2785  0.8568  28.548  1.5647 26.459  1.6192 2.088444       2.251684  
1 1 1 8  22 36 o 13.790  2.0283 2.2023  0.5552  3.0694  0.8066  1.4215  0.7654  16.744  2.4085 10.837  3.2641 5.907081       4.056560  
1 1 1 8  22 37 o 16.608  2.1488 3.2925  0.6949  3.0072  1.0026  3.5563  0.9641  15.584  3.3159 17.632  2.7341 -2.048004      4.297698  
1 1 1 8  22 38 o 9.6401  2.5216 1.2117  0.7708  1.8809  0.9002  -0.6256 1.4917  11.751  3.5402 7.5292  3.5917 4.221834       5.043184  
1 1 1 8  22 39 o 20.460  1.5677 4.7275  0.6369  4.7344  0.8544  4.7189  0.9555  20.626  2.0711 20.294  2.3542 0.3320236      3.135500  
1 1 1 8  22 40 o 13.279  2.1794 2.3476  0.5682  2.3946  0.8044  2.3009  0.8027  13.445  3.0592 13.112  3.1049 0.3333187      4.358845  
1 1 1 8  23 0  o 112.403 1.1003 126.424 2.4730  126.424 2.4730  126.424 2.4730  112.403 1.1003 112.403 1.1003 0.000000       0.000000  
1 1 1 8  23 1  o 133.110 0.9267 177.089 2.4413  179.197 3.7431  175.527 3.2206  133.790 1.3989 132.431 1.2159 1.358994       1.853472  
1 1 1 8  23 2  o 57.687  0.6557 33.295  0.7565  33.189  1.0712  33.400  1.0684  57.596  0.9299 57.778  0.9245 -0.1823692     1.311319  
1 1 1 8  23 3  o 91.633  0.7006 84.014  1.2840  84.107  1.8119  83.920  1.8197  91.684  0.9881 91.582  0.9935 0.1024246      1.401244  
1 1 1 8  23 4  o 22.947  1.0274 5.2956  0.4689  5.8959  0.6597  4.6829  0.6665  24.268  1.3593 21.625  1.5411 2.643400       2.054877  
1 1 1 8  23 5  o 110.604 0.8386 122.270 1.8322  121.398 2.4056  123.475 2.8275  110.142 1.0921 111.066 1.2729 -0.9241638     1.677181  
1 1 1 8  23 6  o 17.366  1.4955 3.0261  0.5191  2.9505  0.7415  3.0988  0.7269  17.152  2.1616 17.580  2.0673 -0.4279213     2.990959  
1 1 1 8  23 7  o 8.3192  2.1125 0.5536  0.4668  0.1720  0.7011  0.8576  0.6257  7.3059  2.9978 9.3326  2.9772 -2.026694      4.225019  
1 1 1 8  23 8  o 91.859  0.7093 84.421  1.3027  83.781  1.8206  85.093  1.8649  91.503  0.9948 92.216  1.0112 -0.7127686     1.418502  
1 1 1 8  23 9  o 116.131 0.8163 135.430 1.8398  136.883 2.3416  133.085 2.9739  116.960 1.0010 115.302 1.2896 1.658417       1.632540  
1 1 1 8  23 10 o 59.515  0.7135 35.512  0.8438  36.071  1.1355  34.822  1.2609  60.042  0.9456 58.989  1.0688 1.053307       1.427012  
1 1 1 8  23 11 o 29.378  0.8979 8.5592  0.5091  8.3403  0.6370  8.9461  0.8469  28.867  1.1034 29.889  1.4167 -1.021904      1.795706  
1 1 1 8  23 12 o 83.281  0.8255 68.804  1.2834  67.718  1.5513  71.163  2.2850  82.263  0.9429 84.299  1.3553 -2.035934      1.650995  
1 1 1 8  23 13 o 71.479  0.9802 50.473  1.2497  49.652  1.4610  52.712  2.4130  70.434  1.0371 72.523  1.6636 -2.089043      1.960421  
1 1 1 8  23 14 o 49.505  0.9930 24.323  0.8888  24.033  1.0490  25.062  1.6732  49.001  1.0704 50.008  1.6729 -1.006668      1.986054  
1 1 1 8  23 15 o 61.606  0.8224 37.364  0.9510  36.231  1.1514  39.795  1.6867  60.171  0.9568 63.041  1.3378 -2.869667      1.644736  
1 1 1 8  23 16 o 155.979 1.0705 243.043 3.2899  239.593 4.2843  248.001 5.1358  154.659 1.3851 157.299 1.6325 -2.639511      2.140916  
1 1 1 8  23 17 o 72.389  0.9193 51.945  1.2248  51.127  1.4629  53.861  2.2397  71.469  1.0234 73.310  1.5275 -1.841614      1.838678  
1 1 1 8  23 18 o 58.759  0.9368 33.566  1.0032  32.205  1.1832  37.048  1.8925  56.720  1.0430 60.797  1.5564 -4.077103      1.873554  
1 1 1 8  23 19 o 74.782  0.7328 56.083  1.0622  56.362  1.3475  55.625  1.7264  75.039  0.8979 74.524  1.1583 0.5150757      1.465514  
1 1 1 8  23 20 o 21.837  1.3524 4.8320  0.5720  4.9747  0.7296  4.6045  0.9213  22.271  1.6380 21.403  2.1524 0.8678341      2.704770  
1 1 1 8  23 21 o 42.629  0.8443 18.203  0.6957  18.192  0.8777  18.223  1.1413  42.621  1.0296 42.637  1.3384 -0.1539612E-01 1.688606  
1 1 1 8  23 22 o 69.114  0.7570 47.951  1.0163  48.271  1.2940  47.436  1.6418  69.430  0.9319 68.798  1.1932 0.6328278      1.513957  
1 1 1 8  23 23 o 28.502  1.1111 8.0707  0.6174  7.7826  0.7831  8.5439  1.0035  27.850  1.4059 29.155  1.7209 -1.305674      2.222194  
1 1 1 8  23 24 o 13.270  2.1474 1.7932  0.5493  1.4995  0.7000  2.2641  0.8863  11.908  2.9504 14.631  3.1209 -2.723572      4.294773  
1 1 1 8  23 25 o 20.943  1.4648 4.4094  0.5973  4.3530  0.7601  4.5004  0.9658  20.790  1.8281 21.096  2.2891 -0.3064480     2.929500  
1 1 1 8  23 26 o 46.167  0.9249 21.393  0.8532  20.125  1.1871  22.748  1.2272  44.751  1.3264 47.584  1.2895 -2.832809      1.849862  
1 1 1 8  23 27 o 37.077  0.9474 13.980  0.6841  14.536  0.8830  13.146  1.0818  38.037  1.1607 36.118  1.4976 1.919704       1.894714  
1 1 1 8  23 28 o 28.009  1.1399 7.9764  0.6236  8.1586  0.8052  7.7034  0.9855  28.445  1.4155 27.572  1.7872 0.8725967      2.279808  
1 1 1 8  23 29 o 16.330  1.8341 2.8849  0.5581  3.2126  0.7226  2.4001  0.8788  17.746  2.0358 14.914  3.0514 2.832612       3.668149  
1 1 1 8  23 30 o 14.225  2.0342 2.3063  0.5535  2.8070  0.7211  1.5880  0.8636  16.491  2.1863 11.960  3.4310 4.531583       4.068384  
1 1 1 8  23 31 o 9.1557  2.2317 0.8105  0.5421  1.2889  0.7090  0.1373  0.8411  10.785  3.1134 7.5261  3.1982 3.259225       4.463385  
1 1 1 8  23 32 o 9.0444  2.3179 0.7990  0.5343  0.7845  0.6940  0.8201  0.8372  8.8444  3.1299 9.2443  3.4195 -0.3999157     4.635710  
1 1 1 8  23 33 o 7.9839  2.1745 0.4481  0.5378  0.9321  0.6965  -0.2661 0.8462  9.3119  3.1464 6.6560  3.0024 2.655869       4.349073  
1 1 1 8  23 34 o 28.351  1.1951 8.1988  0.6702  7.1482  0.8733  9.7039  1.0453  26.205  1.6664 30.497  1.7137 -4.292679      2.390291  
1 1 1 8  23 35 o 27.016  1.1476 7.6029  0.6197  7.9692  0.8839  7.2489  0.8690  27.673  1.5970 26.359  1.6483 1.313835       2.295106  
1 1 1 8  23 36 o 18.254  1.8079 3.5940  0.6451  4.8307  1.0341  2.8060  0.8255  20.771  2.4895 15.738  2.6224 5.032203       3.615860  
1 1 1 8  23 37 o 8.0394  3.5921 0.2672  1.1846  0.2672  1.1846  ?       ?       8.0394  3.5921 ?       ?      ?              ?         
1 1 1 8  23 38 o 14.720  2.2852 2.7943  0.6543  2.8239  0.9101  2.7626  0.9415  14.885  3.1533 14.555  3.3084 0.3305321      4.570440  
1 1 1 8  23 39 f 10.984  2.3373 1.7063  0.5646  1.9574  0.7818  1.4327  0.8162  11.971  3.2018 9.9967  3.4060 1.974771       4.674628  
1 1 1 8  24 0  o 106.294 1.0710 113.059 2.2763  113.059 2.2763  113.059 2.2763  106.294 1.0710 106.294 1.0710 0.000000       0.000000  
1 1 1 8  24 1  o 99.230  0.7341 98.524  1.4567  99.260  2.0744  97.808  2.0462  99.595  1.0414 98.864  1.0348 0.7306137      1.468144  
1 1 1 8  24 2  o 33.244  0.8083 11.057  0.5373  11.449  0.7670  10.680  0.7528  33.822  1.1338 32.667  1.1523 1.155197       1.616569  
1 1 1 8  24 3  o 45.705  0.6953 20.848  0.6347  19.768  0.8716  22.067  0.9262  44.448  0.9804 46.961  0.9861 -2.513050      1.390568  
1 1 1 8  24 4  o 9.6801  2.2769 0.8915  0.5158  0.9042  0.7364  0.8793  0.7227  9.7400  3.2352 9.6201  3.2049 0.1199169      4.553880  
1 1 1 8  24 5  o 108.308 0.8949 117.395 1.9378  118.563 2.7827  116.294 2.7001  108.830 1.2784 107.786 1.2525 1.043983       1.789756  
1 1 1 8  24 6  o 44.320  0.7125 19.656  0.6315  19.568  0.8946  19.744  0.8915  44.221  1.0116 44.420  1.0035 -0.1986580     1.424904  
1 1 1 8  24 7  o 107.905 0.7695 116.525 1.6606  117.176 2.3541  115.880 2.3428  108.205 1.0878 107.605 1.0886 0.6001740      1.538942  
1 1 1 8  24 8  o 63.087  0.7089 39.855  0.8918  39.474  1.3087  40.185  1.2186  62.804  1.0419 63.371  0.9615 -0.5669899     1.417745  
1 1 1 8  24 9  o 71.648  0.8437 51.426  1.1880  51.580  1.5442  51.203  1.8595  71.787  1.0755 71.510  1.3001 0.2773361      1.687362  
1 1 1 8  24 10 o 63.086  0.9389 40.400  1.0839  41.243  1.3010  38.488  1.9595  64.195  1.0133 61.977  1.5808 2.217083       1.877732  
1 1 1 8  24 11 o 46.285  0.9817 21.807  0.8283  22.336  0.9923  20.592  1.5040  47.241  1.0502 45.330  1.6590 1.910908       1.963486  
1 1 1 8  24 12 o 18.879  1.7093 3.4279  0.6013  3.1863  0.7177  3.9969  1.1015  17.823  2.0134 19.934  2.7629 -2.111706      3.418645  
1 1 1 8  24 13 o 70.068  0.8041 49.694  1.0778  51.112  1.3514  47.216  1.7867  71.468  0.9455 68.668  1.3010 2.799561       1.608232  
1 1 1 8  24 14 o 55.645  0.7126 31.076  0.7681  31.337  0.9743  30.648  1.2486  55.961  0.8706 55.330  1.1283 0.6311569      1.425105  
1 1 1 8  24 15 o 110.576 1.0071 123.128 2.0836  124.296 2.5395  120.720 3.6450  111.421 1.1396 109.732 1.6608 1.688965       2.014218  
1 1 1 8  24 16 f 50.087  0.9621 24.669  0.8936  23.934  1.0706  26.357  1.6230  48.895  1.0947 51.279  1.5825 -2.383598      1.924252  
1 1 1 8  24 17 o 76.370  0.9217 58.769  1.3118  59.367  1.5934  57.511  2.3109  77.003  1.0347 75.736  1.5257 1.266792       1.843399  
1 1 1 8  24 18 o 25.572  1.1387 6.3927  0.5647  5.9271  0.7055  7.2225  0.9419  24.317  1.4507 26.828  1.7555 -2.511169      2.277342  
1 1 1 8  24 19 o 79.409  0.7499 62.897  1.1485  62.224  1.4407  64.071  1.9025  78.842  0.9137 79.975  1.1894 -1.133347      1.499839  
1 1 1 8  24 20 o 16.311  1.7536 2.5581  0.5418  1.9073  0.6812  3.6790  0.8940  13.520  2.6124 19.102  2.3401 -5.582624      3.507250  
1 1 1 8  24 21 o 21.848  1.4163 4.6957  0.6118  4.0076  0.7986  5.6731  0.9519  19.955  2.0011 23.741  2.0047 -3.786812      2.832554  
1 1 1 8  24 22 o 35.476  0.9589 12.625  0.6626  12.615  0.8460  12.641  1.0658  35.471  1.1925 35.480  1.5019 -0.8934021E-02 1.917791  
1 1 1 8  24 23 o 31.971  1.1923 9.2906  0.6785  8.2643  0.7789  12.522  1.3821  28.694  1.3572 35.248  1.9606 -6.554251      2.384508  
1 1 1 8  24 24 o 11.311  2.2802 1.3854  0.5525  1.6748  0.7012  0.9114  0.8974  12.581  2.8520 10.041  3.5584 2.540272       4.560307  
1 1 1 8  24 25 o 11.783  2.4246 1.4553  0.6177  1.0791  0.8692  1.8392  0.8780  10.470  3.5148 13.097  3.3407 -2.626540      4.849113  
1 1 1 8  24 26 o 31.955  1.1356 10.298  0.7255  10.649  1.0428  9.9687  1.0099  32.483  1.6051 31.428  1.6068 1.055717       2.271103  
1 1 1 8  24 27 f 24.923  1.2270 6.4357  0.5919  6.9905  0.7685  5.6264  0.9281  26.320  1.4598 23.525  1.9726 2.794630       2.454009  
1 1 1 8  24 28 o 28.986  1.1060 8.6410  0.6225  9.1537  0.8048  7.8776  0.9820  30.121  1.3359 27.851  1.7630 2.269579       2.211942  
1 1 1 8  24 29 o 14.479  2.0453 2.3364  0.5643  2.6252  0.7284  1.9028  0.8926  15.917  2.2881 13.042  3.3909 2.874043       4.090631  
1 1 1 8  24 30 o 26.858  1.1546 7.3720  0.6106  7.3826  0.7976  7.3569  0.9492  26.932  1.4808 26.784  1.7719 0.1480007      2.309221  
1 1 1 8  24 31 o 11.090  2.3108 1.3155  0.5441  0.9993  0.6981  1.8049  0.8685  9.6228  3.1499 12.558  3.3820 -2.934980      4.621659  
1 1 1 8  24 32 o 6.9225  2.1203 -0.0524 0.5295  -0.3054 0.6692  0.3713  0.8659  5.7988  2.6365 8.0462  3.3215 -2.247384      4.240700  
1 1 1 8  24 33 o 29.445  1.1175 9.0372  0.6358  9.1968  0.8069  8.7757  1.0326  29.932  1.3480 28.959  1.7828 0.9723377      2.235042  
1 1 1 8  24 34 o 36.263  1.0031 13.522  0.7046  13.382  0.8906  13.757  1.1520  36.150  1.2319 36.376  1.5834 -0.2265930     2.006198  
1 1 1 8  24 35 o 17.200  1.6656 3.2861  0.5660  2.7269  0.7942  3.8633  0.8069  15.563  2.5515 18.837  2.1418 -3.274660      3.331284  
1 1 1 8  24 36 o 6.7838  3.1913 -0.5791 1.1256  -0.5791 1.1256  ?       ?       6.7838  3.1913 ?       ?      ?              ?         
1 1 1 8  24 37 o 23.701  1.6651 6.2316  0.7728  5.6016  0.9807  7.2638  1.2554  22.355  2.1934 25.048  2.5059 -2.692698      3.330286  
1 1 1 8  24 38 o 6.4831  2.0393 0.1016  0.5384  -0.1408 0.7542  0.3534  0.7688  5.9849  2.7475 6.9813  3.0143 -0.9963126     4.078600  
1 1 1 8  24 39 o 19.056  1.5473 4.2519  0.5885  3.9066  0.8134  4.6310  0.8524  18.183  2.2369 19.929  2.1385 -1.746279      3.094623  
1 1 1 8  25 0  o 59.204  1.0672 35.100  1.2627  35.100  1.2627  35.100  1.2627  59.204  1.0672 59.204  1.0672 0.000000       0.000000  
1 1 1 8  25 1  o 124.005 1.0761 153.419 2.5916  151.510 3.2835  156.574 4.2207  123.009 1.3346 125.000 1.6883 -1.990395      2.152112  
1 1 1 8  25 2  o 89.224  0.9947 79.694  1.7747  78.274  2.4780  81.189  2.5428  88.408  1.4015 90.039  1.4120 -1.630463      1.989469  
1 1 1 8  25 3  o 73.642  0.9447 54.248  1.3901  55.563  2.0174  53.059  1.9182  74.489  1.3542 72.794  1.3176 1.694908       1.889395  
1 1 1 8  25 4  o 77.946  1.1003 60.866  1.6685  60.854  2.1259  60.885  2.6924  77.953  1.3636 77.939  1.7273 0.1424408E-01  2.200618  
1 1 1 8  25 5  o 53.338  0.8940 28.486  0.9537  28.591  1.3448  28.379  1.3526  53.438  1.2583 53.238  1.2704 0.1999741      1.788078  
1 1 1 8  25 6  f 45.928  0.9206 21.095  0.8448  22.412  1.2174  19.872  1.1733  47.310  1.2866 44.547  1.3170 2.762970       1.841140  
1 1 1 8  25 7  o 53.856  0.8967 29.037  0.9656  28.851  1.3503  29.232  1.3815  53.679  1.2577 54.032  1.2784 -0.3528748     1.793365  
1 1 1 8  25 8  o 42.331  1.3447 17.945  1.1385  17.945  1.1385  ?       ?       42.331  1.3447 ?       ?      ?              ?         
1 1 1 8  25 9  o 23.780  1.4035 5.6777  0.6667  5.9682  0.9392  5.3827  0.9465  24.396  1.9249 23.164  2.0431 1.231634       2.807013  
1 1 1 8  25 10 o 65.491  0.8029 42.967  1.0016  43.041  1.2406  42.826  1.6975  65.583  0.9458 65.399  1.2978 0.1839981      1.605891  
1 1 1 8  25 11 o 14.451  1.7806 2.1219  0.4891  2.0786  0.6217  2.1924  0.7925  14.389  2.1604 14.514  2.8311 -0.1252537     3.561244  
1 1 1 8  25 12 o 41.139  0.7811 16.931  0.6214  16.895  0.7841  16.992  1.0190  41.086  0.9542 41.192  1.2369 -0.1054611     1.562206  
1 1 1 8  25 13 o 91.644  0.7962 84.174  1.4477  84.809  1.9331  83.363  2.1845  92.045  1.0501 91.244  1.1971 0.8015442      1.592384  
1 1 1 8  25 14 o 67.157  0.9144 46.375  1.1507  48.894  1.4222  41.599  1.9582  69.889  1.0174 64.426  1.5197 5.463402       1.828884  
1 1 1 8  25 15 o 76.914  0.9187 59.765  1.3122  60.626  1.5909  57.932  2.3211  77.816  1.0222 76.011  1.5268 1.804398       1.837388  
1 1 1 8  25 16 o 69.693  0.8864 48.929  1.0798  49.220  1.2547  48.099  2.1202  70.125  0.8946 69.261  1.5306 0.8633423      1.772860  
1 1 1 8  25 17 o 60.102  0.7444 36.042  0.8615  35.704  1.0787  36.638  1.4317  59.724  0.9031 60.479  1.1836 -0.7557373     1.488791  
1 1 1 8  25 18 o 62.720  0.7484 39.577  0.9099  40.130  1.1569  38.680  1.4733  63.310  0.9137 62.129  1.1857 1.180092       1.496893  
1 1 1 8  25 19 o 43.136  0.8418 18.708  0.7031  18.891  0.8916  18.407  1.1435  43.427  1.0265 42.844  1.3345 0.5834198      1.683651  
1 1 1 8  25 20 o 17.338  2.1398 3.7233  0.6061  4.4343  0.7184  1.9670  1.1290  21.004  1.7101 13.672  3.9231 7.331853       4.279607  
1 1 1 8  25 21 o 47.655  0.8247 22.961  0.7631  23.603  0.9767  21.955  1.2226  48.534  1.0062 46.776  1.3069 1.758011       1.649344  
1 1 1 8  25 22 o 55.069  0.7850 30.383  0.8383  30.321  1.0623  30.487  1.3650  55.011  0.9655 55.127  1.2381 -0.1160278     1.570015  
1 1 1 8  25 23 o 65.739  0.7630 43.491  0.9770  44.000  1.2512  42.695  1.5639  66.257  0.9442 65.221  1.1989 1.036057       1.526098  
1 1 1 8  25 24 o 32.326  1.0867 10.599  0.6970  11.261  0.9478  9.8189  1.0285  33.451  1.4167 31.200  1.6482 2.250767       2.173408  
1 1 1 8  25 25 f 8.4372  2.2611 0.1779  0.6105  -0.7902 0.8517  1.2013  0.8757  6.0433  2.8291 10.831  3.5279 -4.787875      4.522161  
1 1 1 8  25 26 o 43.172  0.8636 18.620  0.7262  18.157  0.9221  19.376  1.1786  42.501  1.0847 43.843  1.3441 -1.342335      1.727216  
1 1 1 8  25 27 o 10.152  2.3226 1.0148  0.5342  0.7658  0.6863  1.3973  0.8507  8.9256  3.1170 11.379  3.4442 -2.453398      4.645267  
1 1 1 8  25 28 o 7.8092  2.0352 0.2255  0.5291  1.1086  0.6861  -1.0700 0.8310  10.115  3.0993 5.5037  2.6386 4.610991       4.070417  
1 1 1 8  25 29 o 43.837  0.8720 19.560  0.7463  19.954  0.9625  18.966  1.1819  44.456  1.0825 43.218  1.3673 1.237762       1.743968  
1 1 1 8  25 30 o 6.9908  2.1195 -0.1484 0.5397  -0.6014 0.6918  0.5565  0.8628  5.4226  2.5405 8.5590  3.3933 -3.136423      4.238912  
1 1 1 8  25 31 o 20.173  1.4857 4.1566  0.5847  3.8067  0.7373  4.7495  0.9597  19.131  1.9269 21.215  2.2620 -2.084190      2.971445  
1 1 1 8  25 32 o 34.078  1.0352 12.289  0.6810  13.511  0.8860  10.526  1.0645  36.362  1.2183 31.795  1.6740 4.567810       2.070411  
1 1 1 8  25 33 o 16.416  1.8605 2.9897  0.5739  2.9103  0.7208  3.1273  0.9488  16.446  2.1913 16.386  3.0073 0.5995941E-01  3.720958  
1 1 1 8  25 34 o 10.498  2.3752 1.2674  0.5566  0.8962  0.6968  1.9219  0.9252  8.8130  3.1343 12.183  3.5696 -3.369728      4.750367  
1 1 1 8  25 35 o 6.5368  2.1934 -0.6353 0.7440  -0.2479 0.8701  -1.6890 1.4350  6.4470  2.9561 6.6265  3.2411 -0.1795521     4.386731  
1 1 1 8  25 36 o 9.5194  2.8385 0.8880  0.8956  0.2373  1.1077  2.1168  1.5222  7.7102  3.4585 11.329  4.5020 -3.618433      5.677090  
1 1 1 8  25 37 o 7.9557  2.2509 0.7454  0.5418  0.7670  0.7743  0.7246  0.7584  8.0211  3.2036 7.8902  3.1627 0.1308670      4.501705  
1 1 1 8  25 38 o 16.451  1.7482 3.2899  0.5745  3.3961  0.8055  3.1800  0.8195  16.810  2.3959 16.093  2.5463 0.7175064      3.496320  
1 1 1 8  26 2  o 78.020  1.8007 0.0000  0.0000  ?       ?       61.022  2.8098  ?       ?      78.020  1.8007 ?              ?         
1 1 1 8  26 3  o 17.337  1.9845 3.1447  0.6417  1.9103  0.8869  4.5007  0.9296  13.498  3.3069 21.176  2.1949 -7.678596      3.968993  
1 1 1 8  26 4  o 136.484 1.1266 187.152 3.0467  190.627 4.0632  182.688 4.6048  137.954 1.4727 135.013 1.7053 2.941223       2.253182  
1 1 1 8  26 5  o 25.904  1.3290 6.7701  0.6812  7.9470  0.9669  5.6104  0.9598  28.159  1.7169 23.649  2.0292 4.509466       2.658045  
1 1 1 8  26 6  o 95.035  0.7937 90.541  1.5028  88.761  2.2123  92.067  2.0479  94.162  1.1747 95.908  1.0676 -1.746681      1.587387  
1 1 1 8  26 7  o 35.409  0.8341 12.553  0.5906  12.284  0.8334  12.825  0.8371  35.028  1.1897 35.791  1.1695 -0.7631950     1.668233  
1 1 1 8  26 8  o 85.763  0.7180 73.611  1.2314  72.961  1.7259  74.284  1.7573  85.378  1.0108 86.148  1.0200 -0.7700806     1.435947  
1 1 1 8  26 9  o 29.121  0.9612 8.4942  0.5596  8.2322  0.7875  8.7616  0.7955  28.667  1.3735 29.575  1.3449 -0.9084435     1.922310  
1 1 1 8  26 10 o 30.837  1.0596 9.5172  0.6409  9.5898  1.0124  9.4686  0.8278  30.929  1.6367 30.746  1.3462 0.1838036      2.119228  
1 1 1 8  26 11 o 20.416  1.6721 3.9835  0.6279  3.6949  0.7412  4.7170  1.1817  19.189  1.9314 21.643  2.7301 -2.454411      3.344146  
1 1 1 8  26 12 o 89.802  0.9402 81.390  1.5722  82.451  1.9098  79.160  2.7696  90.748  1.0522 88.856  1.5585 1.892700       1.880429  
1 1 1 8  26 13 o 42.327  1.0468 17.717  0.8122  17.359  0.9663  18.576  1.4993  41.632  1.1606 43.023  1.7425 -1.391449      2.093568  
1 1 1 8  26 14 o 85.310  0.9359 72.598  1.4754  72.081  1.7716  73.767  2.6651  84.849  1.0440 85.772  1.5536 -0.9229736     1.871787  
1 1 1 8  26 15 o 69.741  0.7854 48.589  1.0855  47.828  1.4357  49.605  1.6584  69.112  1.0387 70.371  1.1783 -1.258827      1.570764  
1 1 1 8  26 16 o 123.957 0.8871 154.259 2.1323  155.045 2.7068  152.975 3.4617  124.409 1.0879 123.505 1.4015 0.9040527      1.774132  
1 1 1 8  26 17 o 15.634  1.8669 2.5956  0.5418  2.8254  0.6879  2.2201  0.8793  16.754  2.0529 14.515  3.1187 2.238873       3.733762  
1 1 1 8  26 18 o 6.6684  2.0615 -0.1469 0.5203  0.0671  0.6568  -0.5077 0.8526  6.7881  2.8525 6.5488  2.9770 0.2392917      4.123055  
1 1 1 8  26 19 o 39.828  0.8787 15.708  0.6757  15.168  0.8443  16.670  1.1267  38.902  1.0852 40.753  1.3824 -1.851128      1.757441  
1 1 1 8  26 20 o 14.657  1.9959 2.3229  0.5499  2.6177  0.7019  1.8545  0.8849  16.101  2.1798 13.213  3.3440 2.888257       3.991754  
1 1 1 8  26 21 o 56.148  0.7819 31.826  0.8538  32.561  1.0942  30.683  1.3654  57.001  0.9598 55.294  1.2347 1.706882       1.563857  
1 1 1 8  26 22 o 36.727  0.9660 13.546  0.7007  13.461  0.9200  13.663  1.0814  36.605  1.2566 36.848  1.4674 -0.2422752     1.931914  
1 1 1 8  26 23 o 48.210  0.8276 23.125  0.7763  22.404  0.9826  24.323  1.2665  47.244  1.0399 49.177  1.2876 -1.933083      1.655121  
1 1 1 8  26 24 o 19.275  1.7167 3.8521  0.6452  4.8708  0.9195  2.8644  0.9054  21.874  2.1019 16.676  2.7147 5.197794       3.433352  
1 1 1 8  26 25 o 33.883  0.9814 11.500  0.6493  11.214  0.8281  11.958  1.0462  33.368  1.2409 34.397  1.5207 -1.028339      1.962757  
1 1 1 8  26 26 o 16.878  1.6469 2.8787  0.5472  2.6167  0.7029  3.2820  0.8719  15.951  2.2032 17.806  2.4484 -1.855234      3.293766  
1 1 1 8  26 27 o 17.973  1.5933 3.4091  0.5561  3.6206  0.7210  3.0987  0.8736  18.764  1.9213 17.182  2.5422 1.581661       3.186562  
1 1 1 8  26 28 o 9.3423  2.2966 0.8176  0.5271  0.5149  0.6806  1.2713  0.8332  7.9475  3.0473 10.737  3.4367 -2.789505      4.593172  
1 1 1 8  26 29 o 8.8727  2.3230 0.7287  0.5351  0.6432  0.6825  0.8652  0.8622  8.3331  3.0865 9.4122  3.4725 -1.079115      4.645933  
1 1 1 8  26 30 o 12.579  1.9751 1.5142  0.5467  0.4207  0.6943  3.2984  0.8868  7.6133  3.0358 17.544  2.5275 -9.930613      3.950189  
1 1 1 8  26 31 o 6.4434  1.9845 -0.1635 0.5303  0.4480  0.6822  -1.0974 0.8431  7.5239  3.0064 5.3629  2.5914 2.161023       3.969090  
1 1 1 8  26 32 o 10.950  2.3535 1.4549  0.5549  1.4867  0.7071  1.4038  0.8954  11.175  3.0706 10.725  3.5675 0.4492836      4.706959  
1 1 1 8  26 33 o 10.351  2.3807 1.3059  0.5528  1.1634  0.7052  1.5330  0.8903  9.7722  3.1651 10.930  3.5572 -1.157384      4.761470  
1 1 1 8  26 34 o 10.134  2.7441 1.2493  0.6908  1.1823  0.7785  1.4971  1.4978  9.7031  3.3264 10.565  4.3653 -0.8621311     5.488233  
1 1 1 8  26 35 o 9.8135  3.6581 1.3064  0.9617  1.3064  0.9617  ?       ?       9.8135  3.6581 ?       ?      ?              ?         
1 1 1 8  26 36 o 16.718  2.0286 3.5089  0.6614  3.7461  0.9305  3.2666  0.9403  17.584  2.6458 15.852  3.0758 1.732293       4.057128  
1 1 1 8  26 37 o 13.662  2.0921 2.4918  0.5570  2.8587  0.7806  2.1115  0.7949  15.040  2.6926 12.285  3.2027 2.754745       4.184175  
1 1 1 8  27 0  o 48.317  1.2623 23.410  1.2180  23.410  1.2180  23.410  1.2180  48.317  1.2623 48.317  1.2623 0.000000       0.000000  
1 1 1 8  27 1  o 90.195  0.8650 81.463  1.5604  81.350  2.1966  81.578  2.2169  90.132  1.2186 90.257  1.2281 -0.1255493     1.730053  
1 1 1 8  27 2  o 81.837  0.8484 67.065  1.3886  67.302  1.9589  66.826  1.9685  81.983  1.1947 81.691  1.2049 0.2916946      1.696770  
1 1 1 8  27 3  o 42.188  0.9406 17.814  0.7933  17.295  1.1037  18.368  1.1410  41.553  1.3281 42.822  1.3323 -1.269539      1.881178  
1 1 1 8  27 4  o 55.937  0.8663 31.335  0.9690  31.434  1.3589  31.234  1.3822  56.027  1.2127 55.847  1.2375 0.1801338      1.732635  
1 1 1 8  27 5  o 48.498  0.8946 23.568  0.8667  23.840  1.2015  23.273  1.2515  48.792  1.2312 48.204  1.2981 0.5880966      1.789167  
1 1 1 8  27 6  o 70.852  0.9688 50.314  1.3336  50.406  1.6966  50.165  2.1574  70.951  1.1956 70.752  1.5246 0.1988220      1.937503  
1 1 1 8  27 7  o 64.431  0.8580 41.578  1.1054  42.163  1.5557  40.982  1.5709  64.889  1.1987 63.972  1.2278 0.9169617      1.715931  
1 1 1 8  27 8  o 65.138  0.8723 42.531  1.1353  43.456  1.5814  41.546  1.6308  65.873  1.2004 64.404  1.2661 1.469040       1.744651  
1 1 1 8  27 9  o 8.5047  2.3269 0.1006  0.6364  -0.7688 0.8708  1.0972  0.9324  6.2423  2.8993 10.767  3.6404 -4.524829      4.653865  
1 1 1 8  27 10 f 28.482  1.2896 8.1678  0.7323  8.5684  1.0134  7.7300  1.0593  29.220  1.7341 27.744  1.9092 1.476734       2.579155  
1 1 1 8  27 11 o 18.439  2.0185 3.6404  0.6805  5.2778  0.9699  2.0535  0.9549  22.916  2.1163 13.962  3.4379 8.953632       4.037064  
1 1 1 8  27 12 o 58.966  0.9029 35.546  0.9289  36.325  1.0830  33.378  1.8071  60.242  0.8989 57.691  1.5661 2.550476       1.805763  
1 1 1 8  27 13 f 63.717  0.7343 40.520  0.9024  40.140  1.1324  41.181  1.4940  63.321  0.8942 64.113  1.1651 -0.7913475     1.468684  
1 1 1 8  27 14 o 54.726  0.7598 29.603  0.7982  28.633  0.9900  31.405  1.3493  53.475  0.9257 55.978  1.2052 -2.503616      1.519652  
1 1 1 8  27 15 f 41.635  0.8428 17.339  0.6798  17.235  0.8594  17.513  1.1113  41.480  1.0359 41.790  1.3296 -0.3102989     1.685523  
1 1 1 8  27 16 o 19.389  1.4726 3.7453  0.5573  3.6018  0.7081  3.9786  0.9033  18.921  1.8712 19.858  2.2745 -0.9364166     2.945249  
1 1 1 8  27 17 f 28.507  1.0871 8.0274  0.5993  7.6551  0.7489  8.6901  0.9993  27.618  1.3558 29.396  1.6998 -1.777908      2.174279  
1 1 1 8  27 18 o 57.120  0.7673 32.499  0.8478  31.910  1.0661  33.511  1.3983  56.437  0.9445 57.802  1.2096 -1.365051      1.534631  
1 1 1 8  27 19 o 12.876  2.1773 1.6995  0.5397  1.5096  0.6776  2.0289  0.8924  11.942  2.8687 13.810  3.2761 -1.867650      4.354599  
1 1 1 8  27 20 o 29.535  1.0482 8.6931  0.6048  8.4028  0.7707  9.1586  0.9759  28.916  1.3326 30.154  1.6182 -1.237383      2.096328  
1 1 1 8  27 21 o 46.720  0.8255 21.832  0.7486  21.546  0.9473  22.309  1.2215  46.338  1.0221 47.102  1.2967 -0.7639198     1.651073  
1 1 1 8  27 22 o 22.218  1.3727 5.0659  0.5996  5.3940  0.7954  4.6340  0.9126  23.094  1.7221 21.341  2.1381 1.753286       2.745322  
1 1 1 8  27 23 o 13.173  2.3407 1.8890  0.6180  1.6768  0.8787  2.0966  0.8693  12.431  3.4262 13.915  3.1900 -1.484396      4.681345  
1 1 1 8  27 24 o 33.857  1.0221 11.525  0.6846  11.200  0.8985  11.974  1.0569  33.314  1.3485 34.399  1.5363 -1.085110      2.044151  
1 1 1 8  27 25 o 20.080  1.4304 4.1095  0.5613  3.9930  0.7166  4.2944  0.9027  19.767  1.8126 20.392  2.2134 -0.6253204     2.860869  
1 1 1 8  27 26 o 19.137  1.4722 3.6587  0.5525  3.1440  0.7023  4.4951  0.8952  17.452  2.0120 20.822  2.1498 -3.369610      2.944394  
1 1 1 8  27 27 o 20.136  1.4472 4.2594  0.5659  4.4667  0.7303  3.9481  0.8951  20.854  1.7511 19.419  2.3047 1.434877       2.894441  
1 1 1 8  27 28 f 11.740  2.2259 1.5964  0.5377  1.8214  0.7039  1.2812  0.8333  12.786  2.8278 10.694  3.4383 2.091962       4.451755  
1 1 1 8  27 29 o 19.503  1.4806 3.9290  0.5684  3.6052  0.7305  4.4258  0.9048  18.561  1.9679 20.445  2.2126 -1.884605      2.961179  
1 1 1 8  27 30 o 14.608  1.9590 2.4130  0.5466  2.3923  0.7005  2.4452  0.8741  14.839  2.3604 14.377  3.1272 0.4624481      3.917995  
1 1 1 8  27 31 o 18.233  1.6495 3.7026  0.5771  4.0107  0.7437  3.2364  0.9149  19.454  1.9113 17.012  2.6890 2.441748       3.299054  
1 1 1 8  27 32 o 18.994  1.6173 3.9486  0.6058  3.8305  0.7901  4.1171  0.9438  18.786  2.1029 19.202  2.4577 -0.4157143     3.234539  
1 1 1 8  27 33 o 11.960  2.9915 1.7681  0.8302  1.1818  0.9778  3.2824  1.5714  9.6751  3.6690 14.245  4.7259 -4.569647      5.982933  
1 1 1 8  27 34 o 12.721  2.4918 2.3454  0.6692  2.6101  0.8077  1.7657  1.1953  14.578  2.8725 10.863  4.0724 3.715113       4.983567  
1 1 1 8  27 35 o 7.3754  2.2972 0.3742  0.6601  0.6047  0.8053  -0.0977 1.1522  7.6457  3.1825 7.1051  3.3135 0.5406117      4.594323  
1 1 1 8  27 36 o 17.745  1.7364 3.5436  0.5940  2.8122  0.7317  4.9573  1.0172  15.330  2.3865 20.160  2.5229 -4.829957      3.472806  
1 1 1 8  28 0  o 86.342  1.0397 74.626  1.7947  74.626  1.7947  74.626  1.7947  86.342  1.0397 86.342  1.0397 0.000000       0.000000  
1 1 1 8  28 1  o 71.758  0.7118 51.549  1.0216  51.714  1.4487  51.386  1.4407  71.872  1.0078 71.644  1.0055 0.2281113      1.423633  
1 1 1 8  28 2  o 54.076  0.7320 29.277  0.7916  29.595  1.1212  28.962  1.1178  54.368  1.0311 53.783  1.0392 0.5851822      1.463918  
1 1 1 8  28 3  o 54.320  0.7255 29.543  0.7881  29.178  1.1132  29.909  1.1159  53.983  1.0311 54.657  1.0208 -0.6735687     1.450906  
1 1 1 8  28 4  o 20.825  1.3366 4.3848  0.5510  5.0942  0.7787  3.6731  0.7799  22.531  1.7280 19.119  2.0396 3.412329       2.673212  
1 1 1 8  28 5  o 96.334  0.8370 92.906  1.5865  92.685  2.0646  93.225  2.4790  96.208  1.0730 96.460  1.2850 -0.2518234     1.674060  
1 1 1 8  28 6  o 55.346  0.9241 30.280  0.9442  29.644  1.1292  31.760  1.7217  54.412  1.0376 56.280  1.5296 -1.867855      1.848293  
1 1 1 8  28 7  o 45.131  0.8940 20.333  0.7882  20.075  1.0086  20.736  1.2633  44.774  1.1264 45.488  1.3886 -0.7143250     1.787951  
1 1 1 8  28 8  o 59.780  0.8171 35.738  0.9530  35.551  1.2190  36.032  1.5285  59.589  1.0228 59.971  1.2744 -0.3817940     1.634104  
1 1 1 8  28 9  o 69.666  0.7758 48.671  1.0708  49.089  1.4237  48.126  1.6248  70.018  1.0167 69.313  1.1721 0.7051239      1.551571  
1 1 1 8  28 10 o 63.877  0.7262 40.843  0.9275  42.100  1.3283  39.646  1.2958  64.836  1.0243 62.917  1.0297 1.918968       1.452429  
1 1 1 8  28 11 o 51.673  0.7521 26.750  0.7771  27.089  1.0947  26.406  1.1034  52.003  1.0526 51.342  1.0745 0.6611977      1.504171  
1 1 1 8  28 12 o 51.512  0.8112 26.568  0.8297  26.408  1.1072  26.773  1.2530  51.342  1.0783 51.683  1.2122 -0.3409958     1.622412  
1 1 1 8  28 13 o 34.913  0.9261 12.267  0.6231  12.386  0.7849  12.063  1.0249  35.158  1.1163 34.669  1.4781 0.4884872      1.852233  
1 1 1 8  28 14 o 75.697  0.7454 57.251  1.0878  56.797  1.3647  58.040  1.8013  75.307  0.9061 76.086  1.1837 -0.7792740     1.490711  
1 1 1 8  28 15 o 23.598  1.3483 5.7691  0.6177  6.9328  0.8435  4.4238  0.9070  26.262  1.6059 20.935  2.1662 5.327658       2.696539  
1 1 1 8  28 16 f 62.432  0.7544 39.012  0.9104  38.847  1.1475  39.292  1.4958  62.273  0.9213 62.591  1.1949 -0.3179932     1.508864  
1 1 1 8  28 17 o 19.605  1.8703 4.2435  0.5967  4.5405  0.6950  3.4104  1.1640  21.244  1.6357 17.966  3.3640 3.278620       3.740583  
1 1 1 8  28 18 o 35.919  0.9151 12.897  0.6373  12.703  0.8048  13.222  1.0435  35.579  1.1309 36.258  1.4390 -0.6795616     1.830245  
1 1 1 8  28 19 o 17.589  1.5808 3.2092  0.5347  3.4169  0.6832  2.8806  0.8592  18.383  1.8582 16.796  2.5578 1.586617       3.161550  
1 1 1 8  28 20 o 14.053  2.0130 1.9875  0.5335  1.6004  0.6678  2.6704  0.8870  12.242  2.7889 15.865  2.9036 -3.622850      4.026007  
1 1 1 8  28 21 o 36.932  0.9248 13.736  0.6640  13.727  0.8453  13.750  1.0731  36.948  1.1438 36.916  1.4534 0.3226852E-01  1.849555  
1 1 1 8  28 22 o 24.279  1.3618 5.9887  0.6607  6.2423  0.9570  5.7576  0.9134  24.768  1.9319 23.790  1.9197 0.9784107      2.723527  
1 1 1 8  28 23 o 10.226  2.3461 1.0270  0.5935  0.3773  0.8485  1.6493  0.8305  8.2143  3.3234 12.239  3.3123 -4.024397      4.692149  
1 1 1 8  28 24 o 18.337  1.5262 3.3655  0.5489  2.9141  0.6976  4.0992  0.8894  16.800  2.0761 19.874  2.2376 -3.074764      3.052392  
1 1 1 8  28 25 o 22.901  1.2760 5.3977  0.5690  5.4407  0.7286  5.3306  0.9112  23.089  1.5778 22.714  2.0058 0.3752747      2.551938  
1 1 1 8  28 26 o 7.2354  2.1495 0.1846  0.5164  0.1470  0.6624  0.2429  0.8247  6.8075  2.8628 7.6633  3.2071 -0.8557777     4.298987  
1 1 1 8  28 27 o 20.427  1.4042 4.2318  0.5644  3.7572  0.7233  4.9707  0.9025  19.034  1.9001 21.821  2.0680 -2.787039      2.808332  
1 1 1 8  28 28 o 18.943  1.5541 3.8118  0.5758  3.7877  0.7414  3.8484  0.9140  18.988  1.9524 18.898  2.4184 0.8986282E-01  3.108107  
1 1 1 8  28 29 o 7.3280  2.1534 0.2923  0.5369  0.5802  0.7004  -0.1181 0.8362  7.9348  3.0802 6.7211  3.0101 1.213666       4.306786  
1 1 1 8  28 30 o 20.788  1.4196 4.5394  0.5772  4.2359  0.7335  5.0328  0.9353  20.006  1.8333 21.571  2.1679 -1.565144      2.839154  
1 1 1 8  28 31 o 10.376  2.3939 1.3978  0.6096  1.7565  0.7535  0.7185  1.0369  11.958  3.1187 8.7940  3.6327 3.163573       4.787792  
1 1 1 8  28 32 o 9.3760  2.4933 1.0991  0.7384  1.6713  0.8498  -0.6644 1.4919  11.206  3.4526 7.5462  3.5980 3.659739       4.986591  
1 1 1 8  28 33 o 13.380  2.4907 2.4474  0.6563  2.4837  0.8002  2.3728  1.1472  14.165  2.9243 12.596  4.0327 1.569336       4.981442  
1 1 1 8  28 34 o 12.958  2.5090 2.5093  0.6732  2.6813  0.8286  2.1753  1.1548  14.416  2.9755 11.501  4.0406 2.915488       5.017982  
1 1 1 8  28 35 o 7.9659  2.4133 0.5935  0.6460  0.2080  0.7817  1.4240  1.1474  6.5781  2.9291 9.3538  3.8361 -2.775671      4.826546  
1 1 1 8  29 0  o 55.633  1.0523 31.005  1.1699  31.005  1.1699  31.005  1.1699  55.633  1.0523 55.633  1.0523 0.000000       0.000000  
1 1 1 8  29 1  o 42.391  0.8189 17.985  0.6940  17.514  0.9641  18.492  0.9998  41.815  1.1528 42.967  1.1635 -1.151909      1.637876  
1 1 1 8  29 2  o 38.188  0.8548 14.606  0.6527  14.416  0.9120  14.805  0.9345  37.934  1.2021 38.442  1.2155 -0.5079765     1.709520  
1 1 1 8  29 3  o 67.913  0.7222 46.179  0.9808  45.835  1.3743  46.536  1.4002  67.656  1.0156 68.170  1.0270 -0.5146408     1.444373  
1 1 1 8  29 4  o 45.697  0.7798 20.909  0.7126  20.535  0.9956  21.302  1.0204  45.278  1.0994 46.116  1.1063 -0.8376122     1.559698  
1 1 1 8  29 5  o 48.167  0.7715 23.242  0.7431  23.578  1.0509  22.906  1.0510  48.516  1.0831 47.818  1.0989 0.6981812      1.542930  
1 1 1 8  29 6  o 37.773  0.8645 14.298  0.6530  14.575  0.9284  14.027  0.9187  38.135  1.2172 37.410  1.2279 0.7256355      1.728965  
1 1 1 8  29 7  o 31.671  0.9636 10.054  0.6102  10.398  0.8729  9.7255  0.8532  32.201  1.3554 31.141  1.3699 1.059649       1.927131  
1 1 1 8  29 8  o 37.298  0.8677 13.940  0.6472  13.624  0.9058  14.268  0.9250  36.868  1.2284 37.729  1.2258 -0.8616676     1.735405  
1 1 1 8  29 9  o 53.826  0.7492 29.000  0.8062  27.996  1.1216  30.074  1.1596  52.863  1.0609 54.790  1.0582 -1.926884      1.498407  
1 1 1 8  29 10 o 16.311  1.8138 2.6618  0.5884  2.4143  0.7835  2.9818  0.8909  15.453  2.5353 17.169  2.5945 -1.715672      3.627519  
1 1 1 8  29 11 o 47.859  0.7829 22.961  0.7492  23.204  1.0530  22.712  1.0663  48.117  1.0942 47.602  1.1200 0.5151138      1.565809  
1 1 1 8  29 12 o 63.719  0.7362 40.657  0.9378  39.606  1.3032  41.785  1.3505  62.866  1.0365 64.571  1.0457 -1.705013      1.472367  
1 1 1 8  29 13 o 64.854  0.7465 42.204  0.9357  42.343  1.1813  41.969  1.5329  65.017  0.9085 64.691  1.1848 0.3260727      1.493006  
1 1 1 8  29 14 o 22.991  1.2227 5.1550  0.5494  4.6010  0.6931  6.0909  0.9009  21.390  1.6202 24.592  1.8317 -3.201880      2.445470  
1 1 1 8  29 15 o 40.117  0.8564 15.881  0.6649  15.136  0.8316  17.202  1.1068  38.850  1.0703 41.385  1.3373 -2.534630      1.712813  
1 1 1 8  29 16 o 24.385  1.2199 6.1729  0.5681  6.6900  0.7234  5.3410  0.9176  25.792  1.4024 22.978  1.9966 2.813383       2.439892  
1 1 1 8  29 17 o 8.5727  2.2735 0.5649  0.5151  0.4763  0.6543  0.7093  0.8352  7.9269  3.0028 9.2185  3.4143 -1.291649      4.546901  
1 1 1 8  29 18 o 35.732  0.9204 12.657  0.6374  12.110  0.7997  13.611  1.0554  34.713  1.1518 36.752  1.4359 -2.038200      1.840753  
1 1 1 8  29 19 o 9.7585  2.2398 0.9813  0.5221  1.2950  0.6631  0.4695  0.8471  10.989  2.9534 8.5284  3.3681 2.460207       4.479568  
1 1 1 8  29 20 o 46.251  0.8187 21.650  0.7383  22.119  0.9499  20.935  1.1733  46.920  1.0122 45.581  1.2870 1.339481       1.637369  
1 1 1 8  29 21 o 28.283  1.2196 8.1369  0.6890  8.6309  0.9757  7.6457  0.9730  29.153  1.6734 27.412  1.7747 1.740540       2.439240  
1 1 1 8  29 22 o 38.585  1.0088 15.074  0.7758  16.875  1.1229  13.428  1.0731  40.806  1.3760 36.364  1.4755 4.441605       2.017515  
1 1 1 8  29 23 o 7.6914  2.1862 0.3184  0.5082  0.1306  0.6510  0.6115  0.8134  6.7506  2.8384 8.6322  3.3258 -1.881660      4.372378  
1 1 1 8  29 24 o 26.635  1.1285 7.3493  0.5845  7.7149  0.7557  6.8049  0.9222  27.547  1.3717 25.723  1.7925 1.824224       2.257089  
1 1 1 8  29 25 o 17.970  1.5285 3.3779  0.5361  3.3905  0.6888  3.3584  0.8537  18.100  1.9027 17.839  2.3927 0.2601776      3.057032  
1 1 1 8  29 26 o 8.5529  2.2642 0.6609  0.5150  0.5095  0.6612  0.8944  0.8210  7.7729  2.9979 9.3329  3.3939 -1.560041      4.528350  
1 1 1 8  29 27 o 18.211  1.6316 3.7123  0.5649  4.2539  0.7366  2.9386  0.8803  20.134  1.8292 16.288  2.7024 3.846607       3.263256  
1 1 1 8  29 28 o 6.9695  2.0850 0.1775  0.5182  0.4789  0.6677  -0.2791 0.8219  7.5514  2.9878 6.3876  2.9088 1.163751       4.169929  
1 1 1 8  29 29 o 18.033  1.5886 3.4504  0.5610  3.0419  0.7109  4.1251  0.9136  16.746  2.1224 19.320  2.3643 -2.573883      3.177237  
1 1 1 8  29 30 o 8.8426  2.2224 0.8225  0.5968  1.5066  0.7388  -0.4626 1.0126  11.018  3.1774 6.6676  3.1082 4.349928       4.444898  
1 1 1 8  29 31 o 8.2603  2.5069 0.6099  0.7221  0.7818  0.8457  0.1473  1.3872  8.3801  3.3477 8.1404  3.7325 0.2397566      5.013891  
1 1 1 8  29 32 o 8.9962  2.4749 0.7236  0.6371  0.1495  0.7784  1.8891  1.1091  6.7407  2.9709 11.252  3.9592 -4.511062      4.949861  
1 1 1 8  29 33 o 11.401  2.3963 1.8997  0.6092  2.2305  0.8061  1.4588  0.9304  12.888  3.1496 9.9126  3.6123 2.975924       4.792511  
1 1 1 8  29 34 o 8.7812  2.5228 0.7509  0.6596  0.1159  0.7817  2.3214  1.2293  6.3755  2.8803 11.187  4.1426 -4.811492      5.045535  
1 1 1 8  30 0  o 18.283  2.2324 3.5030  0.7962  3.5030  0.7962  3.5030  0.7962  18.283  2.2324 18.283  2.2324 0.000000       0.000000  
1 1 1 8  30 1  o 115.511 0.8348 133.722 1.9284  132.809 2.7128  134.654 2.7418  115.113 1.1783 115.909 1.1827 -0.7959213     1.669525  
1 1 1 8  30 2  o 28.531  1.1284 8.0571  0.6382  7.3317  0.8374  9.0624  0.9858  27.024  1.5493 30.037  1.6410 -3.013449      2.256859  
1 1 1 8  30 3  o 26.490  1.1083 7.0475  0.5870  7.2251  0.8295  6.8693  0.8308  26.826  1.5461 26.154  1.5883 0.6718349      2.216591  
1 1 1 8  30 4  o 22.399  1.2657 5.0465  0.5668  5.1735  0.7983  4.9174  0.8049  22.686  1.7594 22.113  1.8199 0.5727577      2.531312  
1 1 1 8  30 5  o 64.393  0.7321 41.542  0.9428  41.447  1.3267  41.639  1.3399  64.320  1.0313 64.467  1.0392 -0.1475143     1.464106  
1 1 1 8  30 6  o 54.570  0.7606 29.820  0.8298  30.828  1.1921  28.873  1.1559  55.464  1.0746 53.677  1.0767 1.787388       1.521216  
1 1 1 8  30 7  o 55.566  0.7467 30.913  0.8294  29.874  1.1526  32.028  1.1945  54.599  1.0555 56.533  1.0565 -1.933640      1.493407  
1 1 1 8  30 8  o 18.860  1.4708 3.6083  0.5507  4.0761  0.7746  3.1302  0.7831  20.115  1.9254 17.606  2.2239 2.509445       2.941608  
1 1 1 8  30 9  o 10.593  2.1189 1.1142  0.5204  1.8532  0.7316  0.3574  0.7403  13.254  2.8420 7.9315  3.1436 5.322910       4.237824  
1 1 1 8  30 10 o 20.365  1.3874 4.1875  0.5639  4.4855  0.7949  3.8857  0.8000  21.102  1.8834 19.628  2.0378 1.473801       2.774875  
1 1 1 8  30 11 o 79.474  0.7416 63.261  1.1782  61.678  1.6358  64.968  1.6984  78.443  1.0427 80.506  1.0548 -2.062943      1.483201  
1 1 1 8  30 12 o 62.779  0.7406 39.456  0.9291  41.432  1.3442  37.649  1.2857  64.282  1.0455 61.276  1.0491 3.005547       1.481135  
1 1 1 8  30 13 o 13.913  1.9667 2.0365  0.5356  2.4523  0.7534  1.6118  0.7615  15.532  2.4254 12.294  3.0965 3.237753       3.933325  
1 1 1 8  30 14 o 12.119  2.1439 1.5105  0.5061  1.3164  0.6363  1.8448  0.8349  11.121  2.8481 13.116  3.2054 -1.995063      4.287896  
1 1 1 8  30 15 o 35.547  0.9109 12.866  0.6302  13.457  0.8142  11.983  0.9952  36.604  1.1122 34.491  1.4428 2.113476       1.821702  
1 1 1 8  30 16 o 21.401  1.3159 4.5886  0.5469  4.4268  0.6895  4.8631  0.8979  20.929  1.6472 21.873  2.0526 -0.9440346     2.631769  
1 1 1 8  30 17 o 42.791  0.8362 18.444  0.6945  18.518  0.8827  18.325  1.1253  42.935  1.0280 42.648  1.3193 0.2869835      1.672482  
1 1 1 8  30 18 o 18.229  1.5146 3.4610  0.5304  3.6676  0.6757  3.1294  0.8560  19.011  1.7771 17.446  2.4532 1.565022       3.029237  
1 1 1 8  30 19 o 40.717  0.8564 16.799  0.6799  17.111  0.8741  16.322  1.0817  41.236  1.0599 40.198  1.3455 1.037968       1.712815  
1 1 1 8  30 20 o 8.6662  2.2968 0.5322  0.5787  1.1102  0.8139  -0.0586 0.8229  10.255  3.4012 7.0777  3.0877 3.176996       4.593697  
1 1 1 8  30 21 o 35.095  1.0508 12.526  0.7372  13.110  1.0547  11.968  1.0307  35.901  1.4689 34.288  1.5030 1.613361       2.101615  
1 1 1 8  30 22 o 8.0081  2.0338 0.3745  0.5155  1.1665  0.6686  -0.7863 0.8095  10.280  3.0416 5.7359  2.7007 4.544376       4.067520  
1 1 1 8  30 23 o 23.610  1.2172 5.6696  0.5618  5.4535  0.7166  6.0144  0.9052  23.092  1.5516 24.128  1.8758 -1.035442      2.434350  
1 1 1 8  30 24 o 14.955  1.8190 2.3451  0.5248  2.0328  0.6699  2.8412  0.8442  13.617  2.5541 16.294  2.5907 -2.676186      3.638006  
1 1 1 8  30 25 o 11.633  2.2242 1.5290  0.5199  1.3072  0.6610  1.8887  0.8419  10.638  2.9856 12.629  3.2977 -1.991119      4.448392  
1 1 1 8  30 26 o 7.0030  2.1171 0.1132  0.5150  -0.1030 0.6518  0.4726  0.8403  6.0115  2.6758 7.9945  3.2815 -1.982968      4.234176  
1 1 1 8  30 27 o 17.794  1.6384 3.5178  0.5574  3.7583  0.7115  3.1357  0.8969  18.841  1.8883 16.746  2.6780 2.094807       3.276795  
1 1 1 8  30 28 o 17.806  1.7570 3.6653  0.5855  4.1702  0.7763  2.9989  0.8918  19.695  1.9707 15.917  2.9094 3.778088       3.514063  
1 1 1 8  30 29 o 11.442  2.3929 1.7756  0.6157  2.1155  0.7639  1.1454  1.0403  13.196  2.9668 9.6878  3.7553 3.508687       4.785795  
1 1 1 8  30 30 o 14.041  2.7491 2.6279  0.7038  2.4174  0.7945  3.3952  1.5168  13.918  2.9446 14.165  4.6431 -0.2462006     5.498105  
1 1 1 8  30 31 o 10.041  2.4657 1.3070  0.6020  0.9183  0.7691  1.9218  0.9673  8.5824  3.2542 11.499  3.7052 -2.916874      4.931406  
1 1 1 8  30 32 f 7.6763  2.1800 0.2147  0.5552  -0.5575 0.6949  1.5774  0.9232  5.1160  2.4431 10.237  3.6111 -5.120654      4.359946  
1 1 1 8  31 0  o 20.701  1.9310 4.4121  0.7865  4.4121  0.7865  4.4121  0.7865  20.701  1.9310 20.701  1.9310 0.000000       0.000000  
1 1 1 8  31 1  f 19.764  1.4287 3.9396  0.5631  4.3386  0.8052  3.5578  0.7877  20.750  1.9404 18.778  2.0975 1.971727       2.857354  
1 1 1 8  31 2  o 17.899  1.5286 3.2305  0.5469  3.0988  0.7585  3.3729  0.7892  17.520  2.1647 18.278  2.1587 -0.7588730     3.057148  
1 1 1 8  31 3  o 10.391  2.2387 1.0892  0.5206  1.4327  0.7393  0.7514  0.7331  11.651  3.1126 9.1311  3.2184 2.519487       4.477326  
1 1 1 8  31 4  o 27.749  1.0756 7.7310  0.5965  7.3084  0.8322  8.1775  0.8554  26.968  1.5429 28.530  1.4991 -1.562462      2.151225  
1 1 1 8  31 5  o 30.648  0.9940 9.4320  0.6092  9.1948  0.8586  9.6723  0.8644  30.259  1.4188 31.037  1.3925 -0.7780361     1.987948  
1 1 1 8  31 6  o 12.954  2.1104 1.7719  0.5371  1.4940  0.7453  2.0722  0.7748  11.881  3.1029 14.026  2.8612 -2.144813      4.220775  
1 1 1 8  31 7  o 17.849  1.4920 3.2168  0.5324  3.0886  0.7448  3.3507  0.7613  17.484  2.1299 18.214  2.0898 -0.7302208     2.983939  
1 1 1 8  31 8  o 9.6451  2.2790 0.9053  0.5173  0.9831  0.7252  0.8246  0.7381  9.9142  3.2096 9.3760  3.2364 0.5382376      4.558054  
1 1 1 8  31 9  f 42.171  0.8271 17.836  0.6973  17.146  0.9713  18.570  1.0016  41.330  1.1751 43.012  1.1644 -1.682526      1.654241  
1 1 1 8  31 10 o 24.687  1.1639 6.1250  0.5733  5.5529  0.7889  6.7649  0.8344  23.465  1.6810 25.909  1.6103 -2.443485      2.327890  
1 1 1 8  31 11 o 16.801  1.6001 2.8707  0.5375  2.9206  0.7552  2.8194  0.7652  16.954  2.2271 16.649  2.2980 0.3048477      3.200130  
1 1 1 8  31 12 o 27.976  1.0748 7.8914  0.6013  7.9397  0.8449  7.8418  0.8559  28.065  1.5052 27.887  1.5346 0.1779556      2.149539  
1 1 1 8  31 13 o 45.492  0.8146 20.801  0.7412  20.623  1.0480  20.979  1.0483  45.296  1.1568 45.687  1.1473 -0.3915253     1.629245  
1 1 1 8  31 14 o 45.274  0.8166 20.691  0.7164  20.940  0.9102  20.286  1.1614  45.665  0.9966 44.883  1.2939 0.7823372      1.633201  
1 1 1 8  31 15 o 40.226  0.8542 16.283  0.6650  16.271  0.8406  16.303  1.0873  40.239  1.0444 40.212  1.3520 0.2732849E-01  1.708451  
1 1 1 8  31 16 o 10.907  2.1995 1.1785  0.4991  0.8375  0.6274  1.7663  0.8238  9.0904  2.9861 12.723  3.2303 -3.632448      4.399033  
1 1 1 8  31 17 o 23.174  1.2468 5.5803  0.5541  5.9084  0.7041  5.0463  0.8981  24.155  1.4575 22.194  2.0233 1.960247       2.493559  
1 1 1 8  31 18 o 9.6797  2.2843 0.9514  0.5039  0.8668  0.6307  1.1007  0.8378  9.1214  2.9941 10.238  3.4508 -1.116529      4.568694  
1 1 1 8  31 19 o 39.255  0.9884 15.651  0.7759  15.939  1.0991  15.364  1.0955  39.621  1.3870 38.890  1.4085 0.7310181      1.976743  
1 1 1 8  31 20 o 19.086  1.6506 3.8127  0.6294  4.0566  0.8982  3.5775  0.8821  19.706  2.2791 18.467  2.3883 1.239016       3.301249  
1 1 1 8  31 21 o 30.371  1.0174 9.2702  0.6012  8.8556  0.7592  9.9677  0.9846  29.531  1.2854 31.211  1.5773 -1.679544      2.034755  
1 1 1 8  31 22 o 9.4405  2.1821 0.7430  0.5036  0.1941  0.6340  1.6821  0.8293  6.7905  2.8249 12.090  3.3266 -5.299929      4.364251  
1 1 1 8  31 23 o 26.781  1.1129 7.3575  0.5815  7.2373  0.7423  7.5484  0.9353  26.584  1.3962 26.978  1.7335 -0.3939075     2.225851  
1 1 1 8  31 24 o 7.9188  2.1998 0.5547  0.5042  0.6302  0.6395  0.4306  0.8197  7.9819  2.9814 7.8557  3.2354 0.1262150      4.399607  
1 1 1 8  31 25 o 5.8849  1.8980 -0.3084 0.5035  0.0105  0.6421  -0.8174 0.8112  6.2214  2.7207 5.5484  2.6473 0.6730514      3.796089  
1 1 1 8  31 26 o 7.2460  2.1584 0.3166  0.5277  0.3962  0.6715  0.1881  0.8532  7.2236  2.9439 7.2683  3.1573 -0.4471588E-01 4.316813  
1 1 1 8  31 27 o 19.489  1.7293 4.2382  0.6423  4.2468  0.8011  4.2226  1.0748  19.839  2.0190 19.138  2.8081 0.7006893      3.458601  
1 1 1 8  31 28 o 33.812  1.5265 12.572  0.8381  12.511  0.9468  12.795  1.8018  34.620  1.3675 33.003  2.7297 1.616600       3.053098  
1 1 1 8  31 29 o 21.759  1.8949 5.9017  0.7080  6.5735  0.8701  4.5852  1.2179  24.693  1.7618 18.825  3.3555 5.868822       3.789895  
1 1 1 8  31 30 o 8.2092  2.2512 0.7637  0.5888  1.3062  0.7684  -0.0079 0.9164  9.7144  3.3048 6.7040  3.0579 3.010406       4.502491  
1 1 1 8  31 31 o 9.2225  2.3794 1.2025  0.5593  1.1670  0.6970  1.2666  0.9373  9.1913  3.1475 9.2537  3.5692 -0.6234741E-01 4.758787  
1 1 1 8  32 0  o 7.9792  3.9070 0.9599  0.7323  0.9599  0.7323  0.9599  0.7323  7.9792  3.9070 7.9792  3.9070 0.000000       0.000000  
1 1 1 8  32 1  o 38.252  0.8739 14.656  0.6660  16.540  0.9677  12.959  0.9181  40.588  1.1921 35.916  1.2781 4.672245       1.747749  
1 1 1 8  32 2  o 55.055  0.7503 30.399  0.8260  31.144  1.1789  29.681  1.1577  55.717  1.0579 54.392  1.0642 1.325104       1.500536  
1 1 1 8  32 3  o 8.6729  2.2702 0.6167  0.5228  0.6588  0.7364  0.5739  0.7423  8.7989  3.2130 8.5470  3.2082 0.2519579      4.540490  
1 1 1 8  32 4  o 61.888  0.7380 38.419  0.9133  39.423  1.3015  37.446  1.2820  62.685  1.0381 61.091  1.0492 1.594398       1.475985  
1 1 1 8  32 5  o 31.674  0.9818 10.088  0.6215  9.5484  0.8688  10.653  0.8894  30.805  1.4103 32.544  1.3664 -1.739470      1.963661  
1 1 1 8  32 6  o 46.830  0.7920 22.009  0.7415  21.585  1.0337  22.459  1.0644  46.366  1.1147 47.293  1.1253 -0.9273262     1.583927  
1 1 1 8  32 7  o 15.912  1.7508 2.6262  0.5402  2.2522  0.7569  3.0145  0.7713  14.609  2.6914 17.215  2.2401 -2.605863      3.501693  
1 1 1 8  32 8  o 29.112  1.0183 8.5399  0.5928  8.6055  0.8319  8.4722  0.8449  29.228  1.4231 28.996  1.4569 0.2323112      2.036614  
1 1 1 8  32 9  o 7.3423  2.0323 0.0110  0.5015  -0.7663 0.6950  0.8559  0.7246  5.2910  2.4945 9.3935  3.2091 -4.102476      4.064557  
1 1 1 8  32 10 o 24.304  1.1621 5.9817  0.5639  6.2956  0.7905  5.6566  0.8046  24.964  1.5834 23.644  1.7015 1.319206       2.324254  
1 1 1 8  32 11 f 14.078  1.9465 2.1565  0.5309  2.9174  0.7418  1.3579  0.7600  16.905  2.1940 11.250  3.2158 5.655012       3.892948  
1 1 1 8  32 12 o 25.273  1.1357 6.4632  0.5736  6.4920  0.7960  6.4321  0.8271  25.337  1.5709 25.208  1.6407 0.1297550      2.271428  
1 1 1 8  32 13 o 43.019  0.8263 18.631  0.7109  18.627  0.9984  18.635  1.0124  43.016  1.1605 43.021  1.1767 -0.5256653E-02 1.652668  
1 1 1 8  32 14 o 20.576  1.3203 4.3156  0.5428  4.2611  0.7501  4.3757  0.7866  20.446  1.8342 20.705  1.8995 -0.2590275     2.640577  
1 1 1 8  32 15 o 21.284  1.3091 4.7605  0.5333  5.1489  0.6813  4.1458  0.8570  22.517  1.5128 20.052  2.1368 2.464487       2.618131  
1 1 1 8  32 16 o 12.204  2.1011 1.6885  0.5020  1.8505  0.6374  1.4238  0.8148  13.092  2.5242 11.316  3.3597 1.775447       4.202290  
1 1 1 8  32 17 o 22.371  1.2564 5.2063  0.5408  5.4296  0.6871  4.8426  0.8768  23.094  1.4876 21.647  2.0252 1.447109       2.512878  
1 1 1 8  32 18 o 19.918  1.5603 4.1344  0.6212  4.3422  0.8908  3.9377  0.8666  20.414  2.1819 19.422  2.2310 0.9918900      3.120603  
1 1 1 8  32 19 o 26.013  1.2908 6.9914  0.6697  6.4120  0.9477  7.5692  0.9464  24.900  1.9030 27.125  1.7445 -2.225439      2.581628  
1 1 1 8  32 20 o 34.403  0.9641 12.093  0.6442  12.199  0.8212  11.923  1.0387  34.678  1.1841 34.128  1.5218 0.5508080      1.928147  
1 1 1 8  32 21 o 21.532  1.2935 4.7933  0.5420  4.6854  0.6884  4.9693  0.8792  21.308  1.6153 21.755  2.0207 -0.4468899     2.586994  
1 1 1 8  32 22 o 6.5230  2.0239 0.0001  0.4928  -0.0604 0.6261  0.0984  0.7989  6.0083  2.6541 7.0378  3.0561 -1.029495      4.047758  
1 1 1 8  32 23 o 12.293  2.1307 1.8017  0.5154  1.8917  0.6682  1.6698  0.8096  12.857  2.6861 11.729  3.3082 1.127571       4.261374  
1 1 1 8  32 24 o 8.4991  2.2185 0.7840  0.5043  0.9366  0.6408  0.5358  0.8172  8.9923  3.0179 8.0059  3.2527 0.9864035      4.437048  
1 1 1 8  32 25 o 8.9009  2.4178 0.8143  0.5776  0.6476  0.7070  1.1490  1.0018  8.0200  3.0986 9.7818  3.7125 -1.761806      4.835682  
1 1 1 8  32 26 o 6.5754  2.0890 -0.0761 0.5809  0.2268  0.7132  -0.6735 1.0016  6.8401  2.9269 6.3107  2.9813 0.5293932      4.177924  
1 1 1 8  32 27 o 25.562  1.8987 7.5637  0.7653  7.4701  0.8577  7.9290  1.6944  26.454  1.6212 24.671  3.4340 1.782753       3.797430  
1 1 1 8  32 28 o 13.167  2.4754 2.3775  0.6409  2.3714  0.7776  2.3904  1.1317  13.776  2.9121 12.559  4.0039 1.216621       4.950878  
1 1 1 8  32 29 o 19.052  1.6179 4.1691  0.5943  4.0319  0.7459  4.4076  0.9834  18.977  1.9652 19.127  2.5707 -0.1508675     3.235863  
1 1 1 8  32 30 f 8.1842  2.2988 0.8362  0.5465  0.6010  0.6855  1.2465  0.9054  7.2903  2.9734 9.0781  3.5066 -1.787767      4.597526  
1 1 1 8  33 0  o 38.663  1.2149 15.035  0.9374  15.035  0.9374  15.035  0.9374  38.663  1.2149 38.663  1.2149 0.000000       0.000000  
1 1 1 8  33 1  o 24.955  1.1258 6.2885  0.5616  6.0130  0.7877  6.5733  0.8009  24.396  1.6145 25.515  1.5694 -1.118349      2.251580  
1 1 1 8  33 2  o 21.262  1.2865 4.5785  0.5466  4.3221  0.7651  4.8458  0.7812  20.649  1.8526 21.874  1.7856 -1.225672      2.573028  
1 1 1 8  33 3  o 10.420  1.9694 1.0440  0.5054  2.0829  0.7122  -0.0097 0.7173  14.024  2.6362 6.8158  2.9266 7.207990       3.938861  
1 1 1 8  33 4  o 20.531  1.3236 4.2764  0.5409  4.8382  0.7771  3.7481  0.7534  21.854  1.7779 19.208  1.9612 2.645706       2.647127  
1 1 1 8  33 5  f 17.060  1.5546 2.9795  0.5267  2.5612  0.7403  3.4084  0.7496  15.821  2.3395 18.300  2.0480 -2.478559      3.109271  
1 1 1 8  33 6  o 19.169  1.4081 3.7340  0.5385  3.3872  0.7486  4.1059  0.7753  18.238  2.0524 20.101  1.9285 -1.862818      2.816272  
1 1 1 8  33 7  o 59.783  0.7426 35.897  0.8876  35.042  1.2379  36.802  1.2735  59.051  1.0482 60.515  1.0522 -1.463943      1.485182  
1 1 1 8  33 8  o 26.193  1.2309 7.0712  0.6329  6.1814  0.9516  7.7770  0.8475  24.649  1.9302 27.737  1.5278 -3.087563      2.461713  
1 1 1 8  33 9  o 15.173  1.7454 2.4083  0.5167  2.5898  0.7280  2.2241  0.7335  15.887  2.2912 14.460  2.6337 1.427234       3.490835  
1 1 1 8  33 10 o 16.845  1.5912 2.9511  0.5272  3.5121  0.7401  2.3732  0.7511  18.539  1.9960 15.152  2.4786 3.387241       3.182399  
1 1 1 8  33 11 o 17.052  1.5376 2.9986  0.5211  2.5974  0.7299  3.4156  0.7442  15.857  2.3015 18.246  2.0394 -2.389388      3.075122  
1 1 1 8  33 12 o 33.166  0.9320 11.135  0.6181  11.117  0.8654  11.155  0.8832  33.142  1.3056 33.191  1.3305 -0.4849625E-01 1.864056  
1 1 1 8  33 13 o 41.581  0.8339 17.480  0.6933  17.950  0.9803  17.009  0.9807  42.146  1.1630 41.015  1.1955 1.130898       1.667896  
1 1 1 8  33 14 o 12.894  1.9170 1.8076  0.5094  0.7759  0.6994  2.9734  0.7434  8.8730  3.1418 16.916  2.1974 -8.042885      3.833985  
1 1 1 8  33 15 o 21.834  1.2468 4.9224  0.5243  5.0029  0.6619  4.7869  0.8591  22.156  1.4938 21.513  1.9966 0.6422081      2.493548  
1 1 1 8  33 16 o 5.9668  1.9172 -0.3425 0.4772  -0.4801 0.5973  -0.0998 0.7932  5.1337  2.3909 6.7999  2.9977 -1.666156      3.834380  
1 1 1 8  33 17 o 23.826  1.3310 5.8705  0.6331  5.4248  0.8857  6.3361  0.9053  22.878  1.9357 24.773  1.8272 -1.894569      2.661908  
1 1 1 8  33 18 f 8.1991  2.3156 0.4861  0.5777  0.3176  0.8156  0.6558  0.8183  7.7542  3.2136 8.6440  3.3347 -0.8898058     4.631140  
1 1 1 8  33 19 o 11.451  2.1579 1.3840  0.5110  0.8632  0.6451  2.2613  0.8373  8.9093  3.0280 13.992  3.0753 -5.082995      4.315845  
1 1 1 8  33 20 o 14.223  1.9394 2.2106  0.5191  1.8723  0.6528  2.7925  0.8561  12.840  2.6326 15.606  2.8486 -2.766129      3.878788  
1 1 1 8  33 21 o 18.255  1.4997 3.5539  0.5336  3.5046  0.6816  3.6319  0.8576  18.226  1.8698 18.283  2.3453 -0.5697632E-01 2.999471  
1 1 1 8  33 22 o 6.9289  2.0878 0.2125  0.5029  0.2526  0.6501  0.1528  0.7934  6.8053  2.8478 7.0525  3.0539 -0.2471566     4.175632  
1 1 1 8  33 23 o 6.2038  1.9793 -0.1603 0.5265  0.0748  0.7030  -0.4605 0.7944  6.5151  2.8480 5.8925  2.7493 0.6226406      3.958536  
1 1 1 8  33 24 o 8.0504  2.3206 0.4840  0.5729  0.1960  0.7137  1.0061  0.9610  6.7942  2.9183 9.3067  3.6089 -2.512533      4.641219  
1 1 1 8  33 25 o 8.5995  2.5759 0.6255  0.6178  0.4664  0.6826  1.3452  1.4522  7.2487  2.9634 9.9502  4.2142 -2.701504      5.151845  
1 1 1 8  33 26 o 18.756  1.9968 4.2888  0.6517  4.4088  0.7839  4.0203  1.1728  20.055  1.9544 17.456  3.4827 2.599665       3.993596  
1 1 1 8  33 27 o 10.753  2.4516 1.5929  0.5996  1.2072  0.7767  2.1616  0.9432  9.3557  3.3111 12.150  3.6163 -2.794530      4.903142  
1 1 1 8  33 28 o 12.966  2.4834 1.9661  0.6109  1.3020  0.7047  3.9744  1.2254  9.6758  3.1647 16.256  3.8279 -6.580581      4.966702  
1 1 1 8  34 0  o 4.4866  2.9874 -0.1215 0.6912  -0.1215 0.6912  -0.1215 0.6912  4.4866  2.9874 4.4866  2.9874 0.000000       0.000000  
1 1 1 8  34 1  o 24.849  1.1318 6.2603  0.5621  6.5454  0.7962  5.9770  0.7936  25.420  1.5660 24.278  1.6345 1.142693       2.263579  
1 1 1 8  34 2  o 22.616  1.2099 5.1907  0.5470  5.0387  0.7599  5.3543  0.7881  22.274  1.7058 22.959  1.7164 -0.6847763     2.419848  
1 1 1 8  34 3  o 32.120  0.9456 10.422  0.6073  10.629  0.8549  10.211  0.8627  32.448  1.3174 31.793  1.3568 0.6546917      1.891127  
1 1 1 8  34 4  o 36.714  0.8616 13.565  0.6320  12.794  0.8717  14.419  0.9175  35.615  1.2238 37.813  1.2132 -2.197403      1.723231  
1 1 1 8  34 5  o 11.020  2.1546 1.3199  0.4971  1.0496  0.6997  1.5954  0.7063  9.9548  3.1458 12.085  2.9450 -2.130556      4.309179  
1 1 1 8  34 6  o 24.647  1.1202 6.1732  0.5521  5.9866  0.7770  6.3633  0.7845  24.267  1.6010 25.027  1.5673 -0.7604141     2.240442  
1 1 1 8  34 7  o 25.565  1.0950 6.6457  0.5596  6.6621  0.7797  6.6284  0.8036  25.605  1.5226 25.526  1.5741 0.7877731E-01  2.190035  
1 1 1 8  34 8  o 28.429  1.0165 8.2056  0.5779  8.0596  0.8128  8.3549  0.8218  28.171  1.4426 28.686  1.4325 -0.5146561     2.033012  
1 1 1 8  34 9  o 28.710  1.0166 8.3870  0.5821  9.1418  0.8263  7.6431  0.8203  30.014  1.3765 27.407  1.4965 2.606750       2.033289  
1 1 1 8  34 10 o 32.482  0.9356 10.651  0.6059  9.5714  0.8290  11.890  0.8878  30.713  1.3496 34.251  1.2961 -3.538107      1.871130  
1 1 1 8  34 11 o 11.943  2.0920 1.5867  0.4977  1.5431  0.7006  1.6311  0.7073  11.773  2.9730 12.113  2.9441 -0.3395290     4.184039  
1 1 1 8  34 12 o 29.966  1.3324 9.9497  0.7097  7.5792  1.2499  11.078  0.8622  26.897  2.3235 33.036  1.3049 -6.138844      2.664858  
1 1 1 8  34 13 o 13.252  1.9450 1.9338  0.5090  1.3437  0.7135  2.5454  0.7264  10.938  3.1125 15.566  2.3332 -4.628366      3.889912  
1 1 1 8  34 14 o 7.9725  2.1787 0.5197  0.4944  0.5095  0.7026  0.5297  0.6959  7.9522  3.0854 7.9927  3.0769 -0.4052401E-01 4.357420  
1 1 1 8  34 15 o 11.160  2.2115 1.4171  0.5130  1.4095  0.7131  1.4252  0.7385  11.137  3.0932 11.182  3.1614 -0.4501247E-01 4.422980  
1 1 1 8  34 16 o 15.463  1.9789 2.6737  0.5895  2.6935  0.8403  2.6546  0.8271  15.513  2.8119 15.413  2.7851 0.1000128      3.957756  
1 1 1 8  34 17 o 20.439  1.5263 4.4486  0.6211  5.0207  0.8955  3.9181  0.8622  21.762  2.0574 19.116  2.2552 2.646460       3.052680  
1 1 1 8  34 18 o 12.198  2.1283 1.7129  0.5047  1.5582  0.6385  1.9707  0.8242  11.592  2.7846 12.804  3.2194 -1.212243      4.256576  
1 1 1 8  34 19 o 18.030  1.5183 3.3722  0.5313  3.0359  0.6632  3.9752  0.8880  16.918  1.9600 19.141  2.3195 -2.223188      3.036688  
1 1 1 8  34 20 o 6.3653  1.9988 -0.0257 0.5015  0.0692  0.6403  -0.1763 0.8067  6.2937  2.7346 6.4368  2.9160 -0.1430316     3.997635  
1 1 1 8  34 21 o 6.4381  2.0333 -0.0850 0.5251  -0.2430 0.6785  0.1509  0.8293  5.7757  2.6336 7.1006  3.0987 -1.324898      4.066679  
1 1 1 8  34 22 o 9.6593  2.4311 0.9887  0.5737  0.6069  0.7010  1.7633  0.9984  7.8474  3.0742 11.471  3.7670 -3.623766      4.862213  
1 1 1 8  34 23 o 8.6239  2.5863 0.6567  0.6366  0.5294  0.7061  1.2099  1.4716  7.4824  3.0298 9.7654  4.1925 -2.282995      5.172700  
1 1 1 8  34 24 o 9.6001  2.5114 1.1454  0.6053  0.9607  0.7331  1.5411  1.0729  8.8019  3.2066 10.398  3.8661 -1.596455      5.022839  
1 1 1 8  34 25 o 8.2010  2.1999 0.7170  0.6073  1.4162  0.7408  -0.7157 1.0604  10.191  3.2383 6.2109  2.9784 3.980218       4.399745  
1 1 1 8  34 26 o 6.4989  2.0395 0.1485  0.5358  0.3853  0.6725  -0.2630 0.8867  6.8147  2.8760 6.1832  2.8926 0.6314573      4.079027  
1 1 1 8  34 27 f 10.246  2.3430 1.6043  0.5596  1.7450  0.7000  1.3553  0.9313  11.211  3.0440 9.2801  3.5627 1.931103       4.686013  
1 1 1 8  35 0  o 43.027  1.1736 18.656  1.0083  18.656  1.0083  18.656  1.0083  43.027  1.1736 43.027  1.1736 0.000000       0.000000  
1 1 1 8  35 1  f 15.492  1.7078 2.5463  0.5139  2.2176  0.7203  2.8868  0.7333  14.313  2.6135 16.671  2.1992 -2.358636      3.415671  
1 1 1 8  35 2  o 27.869  1.0536 7.9048  0.5868  7.4876  0.8240  8.3339  0.8357  27.113  1.5196 28.625  1.4598 -1.511383      2.107155  
1 1 1 8  35 3  o 25.268  1.1142 6.5127  0.5630  6.4897  0.7893  6.5364  0.8033  25.227  1.5644 25.310  1.5870 -0.8341408E-01 2.228410  
1 1 1 8  35 4  o 21.331  1.2869 4.7127  0.5379  5.8614  0.7693  3.6134  0.7525  23.959  1.6054 18.702  2.0119 5.257183       2.573896  
1 1 1 8  35 5  o 6.2079  1.9121 -0.3040 0.4854  0.3665  0.6853  -0.9795 0.6878  7.5259  3.0106 4.8899  2.3579 2.635964       3.824107  
1 1 1 8  35 6  o 15.163  1.7384 2.4552  0.5134  2.6322  0.7166  2.2686  0.7358  15.883  2.2560 14.444  2.6456 1.438967       3.476865  
1 1 1 8  35 7  o 8.5066  2.1960 0.6829  0.4867  0.7171  0.6845  0.6479  0.6922  8.6137  3.1023 8.3994  3.1089 0.2142944      4.392042  
1 1 1 8  35 8  f 9.6144  2.2239 0.9953  0.4938  0.8977  0.7047  1.0895  0.6921  9.2681  3.1647 9.9608  3.1254 -0.6927242     4.447836  
1 1 1 8  35 9  o 8.1106  2.1725 0.5582  0.4893  0.7317  0.6909  0.3836  0.6930  8.6547  3.1167 7.5664  3.0273 1.088360       4.344971  
1 1 1 8  35 10 o 13.949  1.8706 2.1342  0.5026  2.2312  0.7091  2.0363  0.7124  14.303  2.5725 13.594  2.7165 0.7091732      3.741263  
1 1 1 8  35 11 o 14.595  1.8009 2.3314  0.5052  2.7944  0.7081  1.8514  0.7210  16.332  2.1678 12.858  2.8765 3.474463       3.601867  
1 1 1 8  35 12 o 26.407  1.0777 7.1491  0.5689  7.4372  0.8111  6.8700  0.7983  26.938  1.5054 25.875  1.5426 1.063358       2.155394  
1 1 1 8  35 13 o 13.200  1.9752 1.9648  0.5171  1.4128  0.7277  2.5279  0.7349  11.038  3.1439 15.362  2.3921 -4.323726      3.950445  
1 1 1 8  35 14 o 21.250  1.3707 4.7763  0.5789  4.9604  0.7867  4.5590  0.8548  21.770  1.8069 20.731  2.0617 1.038517       2.741447  
1 1 1 8  35 15 o 8.8524  2.2918 0.7419  0.5679  1.3348  0.8125  0.1758  0.7941  10.537  3.3960 7.1674  3.0785 3.370048       4.583659  
1 1 1 8  35 16 o 10.120  2.3002 1.2192  0.5304  1.3185  0.7088  1.0930  0.7995  10.531  3.1351 9.7092  3.3668 0.8222466      4.600440  
1 1 1 8  35 17 o 14.422  1.9371 2.7422  0.5232  3.7499  0.6718  1.1878  0.8343  18.870  1.7800 9.9752  3.4411 8.894349       3.874253  
1 1 1 8  35 18 o 13.993  2.0215 2.2786  0.5311  2.1625  0.6680  2.4782  0.8757  13.740  2.5251 14.245  3.1574 -0.5048933     4.042927  
1 1 1 8  35 19 o 21.593  1.5441 5.1227  0.6192  5.1923  0.7548  4.9794  1.0829  22.176  1.7017 21.010  2.5770 1.165812       3.088167  
1 1 1 8  35 20 o 7.9632  2.3287 0.4321  0.5711  0.1624  0.6928  1.0041  1.0089  6.6256  2.8611 9.3008  3.6749 -2.675270      4.657352  
1 1 1 8  35 21 o 10.549  2.4433 1.6510  0.6460  1.9468  0.7247  0.5066  1.4254  12.462  2.9496 8.6352  3.8959 3.827117       4.886546  
1 1 1 8  35 22 f 15.530  2.1975 2.9622  0.6206  2.8572  0.7450  3.2003  1.1218  15.839  2.3516 15.221  3.7130 0.6186485      4.395072  
1 1 1 8  35 23 o 7.8656  2.2727 0.6375  0.6108  1.0293  0.7374  -0.2182 1.0899  8.8619  3.2172 6.8692  3.2110 1.992710       4.545416  
1 1 1 8  35 24 o 6.0322  1.9468 -0.1127 0.5349  0.2181  0.6717  -0.6862 0.8844  6.4163  2.7945 5.6481  2.7113 0.7682724      3.893658  
1 1 1 8  35 25 o 16.667  1.9736 3.7049  0.5876  4.1841  0.7408  2.8920  0.9648  19.233  1.9258 14.102  3.4455 5.130836       3.947129  
1 1 1 8  36 0  o 19.035  1.9867 3.8066  0.7416  3.8066  0.7416  3.8066  0.7416  19.035  1.9867 19.035  1.9867 0.000000       0.000000  
1 1 1 8  36 1  o 10.279  2.1938 1.1706  0.4983  1.4534  0.7033  0.8855  0.7061  11.356  3.0369 9.2031  3.1666 2.152538       4.387509  
1 1 1 8  36 2  o 44.497  0.8105 20.037  0.7209  19.114  1.0062  21.011  1.0333  43.438  1.1582 45.555  1.1342 -2.116272      1.621050  
1 1 1 8  36 3  o 17.683  1.5021 3.2683  0.5298  2.9900  0.7465  3.5508  0.7520  16.893  2.2095 18.473  2.0355 -1.580048      3.004132  
1 1 1 8  36 4  o 22.481  1.2285 5.2010  0.5515  4.8179  0.7688  5.6072  0.7917  21.613  1.7785 23.349  1.6953 -1.735828      2.457086  
1 1 1 8  36 5  o 39.763  0.8523 16.044  0.6778  16.073  0.9590  16.016  0.9582  39.799  1.2048 39.727  1.2060 0.7186890E-01  1.704666  
1 1 1 8  36 6  o 11.280  2.1434 1.4454  0.4954  1.3214  0.7035  1.5674  0.6978  10.793  3.0966 11.767  2.9644 -0.9738626     4.286760  
1 1 1 8  36 7  o 7.6989  2.1503 0.4483  0.4900  0.5205  0.6998  0.3788  0.6864  7.9261  3.0784 7.4716  3.0031 0.4544954      4.300626  
1 1 1 8  36 8  o 9.7064  2.1380 0.9904  0.5031  1.6280  0.7197  0.3813  0.7034  11.908  3.0170 7.5045  3.0302 4.403730       4.276064  
1 1 1 8  36 9  o 17.673  1.4897 3.3049  0.5263  3.4374  0.7470  3.1744  0.7416  18.041  2.0704 17.305  2.1426 0.7364635      2.979488  
1 1 1 8  36 10 o 19.622  1.3857 4.0634  0.5436  4.1780  0.7685  3.9488  0.7691  19.914  1.9295 19.329  1.9894 0.5848637      2.771385  
1 1 1 8  36 11 o 19.657  1.3662 4.0865  0.5371  4.1253  0.7577  4.0473  0.7614  19.759  1.9173 19.555  1.9467 0.2039890      2.732321  
1 1 1 8  36 12 o 14.310  1.8945 2.3593  0.5206  3.1437  0.7375  1.5804  0.7350  17.116  2.1545 11.505  3.1169 5.610332       3.789019  
1 1 1 8  36 13 o 10.233  2.4181 1.2484  0.5816  1.2846  0.8351  1.2142  0.8105  10.351  3.4452 10.114  3.3940 0.2367439      4.836162  
1 1 1 8  36 14 f 6.7455  2.1077 -0.0276 0.5650  0.2035  0.8012  -0.2562 0.7970  7.1995  3.0922 6.2914  2.8649 0.9081812      4.215390  
1 1 1 8  36 15 o 8.6779  2.2601 0.8397  0.5190  0.9373  0.7357  0.7430  0.7322  8.9914  3.2184 8.3643  3.1742 0.6270971      4.520291  
1 1 1 8  36 16 o 16.431  1.8419 3.1393  0.5727  2.5336  0.8450  3.6540  0.7789  14.526  3.0097 18.335  2.1240 -3.809031      3.683743  
1 1 1 8  36 17 o 10.240  2.4456 1.2397  0.5632  1.0441  0.6808  1.6639  1.0025  9.3013  3.1105 11.179  3.7747 -1.878146      4.891217  
1 1 1 8  36 18 o 6.5866  2.0800 0.0317  0.5521  0.2306  0.6745  -0.3718 0.9608  6.6682  2.8497 6.5049  3.0306 0.1633701      4.159996  
1 1 1 8  36 19 f 6.8024  2.2846 -0.5276 0.5925  -0.7838 0.6509  0.7116  1.4313  4.7103  2.2762 8.8945  3.9620 -4.184189      4.569285  
1 1 1 8  36 20 o 7.9002  2.3568 0.3611  0.5996  -0.0221 0.7201  1.2277  1.0828  6.2101  2.7870 9.5902  3.8015 -3.380126      4.713699  
1 1 1 8  36 21 o 16.688  2.1885 3.7087  0.6469  3.9443  0.7852  3.2111  1.1410  18.670  2.1029 14.706  3.8387 3.964475       4.376944  
1 1 1 8  36 22 f 5.5415  1.8719 -0.7990 0.5821  -1.4024 0.7737  -0.0119 0.8837  4.5253  2.2460 6.5576  2.9952 -2.032301      3.743754  
1 1 1 8  36 23 o 7.4154  2.2082 0.4723  0.5389  0.1346  0.6665  1.1102  0.9160  6.1138  2.7147 8.7171  3.4835 -2.603304      4.416330  
1 1 1 8  37 0  o 21.159  1.8773 4.6921  0.7826  4.6921  0.7826  4.6921  0.7826  21.159  1.8773 21.159  1.8773 0.000000       0.000000  
1 1 1 8  37 1  o 7.1152  2.0782 0.2648  0.4884  0.5165  0.6907  0.0131  0.6907  7.7679  3.0497 6.4625  2.8241 1.305365       4.156422  
1 1 1 8  37 2  o 8.3502  2.1781 0.6790  0.4958  0.3620  0.7084  0.9833  0.6942  7.3777  3.0181 9.3228  3.1412 -1.945119      4.356130  
1 1 1 8  37 3  o 16.191  1.7056 2.8989  0.5287  2.3156  0.7472  3.4838  0.7482  14.283  2.7138 18.099  2.0670 -3.815681      3.411284  
1 1 1 8  37 4  o 33.044  0.9547 11.222  0.6307  10.869  0.8896  11.580  0.8944  32.508  1.3683 33.580  1.3318 -1.071560      1.909394  
1 1 1 8  37 5  o 17.204  1.5483 3.1927  0.5266  2.6527  0.7398  3.7471  0.7497  15.622  2.3680 18.786  1.9953 -3.164049      3.096520  
1 1 1 8  37 6  o 13.515  1.9348 2.1154  0.5134  1.3558  0.7229  2.8879  0.7291  10.663  3.1645 16.367  2.2272 -5.704388      3.869685  
1 1 1 8  37 7  o 6.7572  2.0000 0.0547  0.4950  -0.5594 0.7133  0.6249  0.6874  5.4692  2.5655 8.0453  3.0689 -2.576105      3.999951  
1 1 1 8  37 8  o 28.200  1.0531 8.2218  0.5935  8.6840  0.8525  7.7871  0.8267  28.980  1.4708 27.420  1.5075 1.560125       2.106129  
1 1 1 8  37 9  f 32.571  0.9872 10.946  0.6415  10.015  0.8999  11.909  0.9149  31.126  1.4455 34.017  1.3448 -2.890154      1.974301  
1 1 1 8  37 10 o 25.540  1.1534 6.8251  0.5891  6.8022  0.8392  6.8474  0.8271  25.487  1.6463 25.593  1.6159 -0.1056328     2.306813  
1 1 1 8  37 11 o 21.891  1.3844 5.1206  0.6036  4.9341  0.8118  5.3510  0.9025  21.499  1.8881 22.283  2.0251 -0.7841320     2.768743  
1 1 1 8  37 12 o 10.724  2.3423 1.4194  0.5901  0.8119  0.8358  2.0233  0.8333  8.7020  3.3676 12.746  3.2564 -4.044457      4.684553  
1 1 1 8  37 13 o 16.196  2.1895 3.2088  0.6754  2.7796  1.0520  3.5098  0.8809  14.688  3.6036 17.704  2.4878 -3.016765      4.378937  
1 1 1 8  37 14 o 17.463  1.7961 3.4440  0.6263  3.2465  0.8584  3.6688  0.9160  16.934  2.5345 17.992  2.5456 -1.058327      3.592171  
1 1 1 8  37 15 o 12.211  2.3342 1.9530  0.5919  2.2719  0.8250  1.6146  0.8498  13.423  3.1282 11.000  3.4654 2.423191       4.668481  
1 1 1 8  37 16 o 6.8396  2.1418 -0.0592 0.6398  0.6323  0.8140  -1.1774 1.0351  7.9122  3.2356 5.7669  2.8073 2.145370       4.283695  
1 1 1 8  37 17 o 9.3915  2.4758 0.9454  0.5819  0.5855  0.6892  1.8387  1.0858  7.5966  3.0262 11.186  3.9192 -3.589740      4.951563  
1 1 1 8  37 18 o 5.7363  1.9248 -0.4965 0.5751  -0.2945 0.6990  -0.9202 1.0121  5.5916  2.5973 5.8809  2.8413 -0.2892394     3.849512  
1 1 1 8  37 19 f 12.560  2.1682 2.2812  0.5944  2.9252  0.7605  1.2700  0.9529  15.749  2.4145 9.3709  3.6021 6.378176       4.336442  
1 1 1 8  37 20 o 6.6162  2.0806 0.0271  0.5306  -0.3409 0.6534  0.7397  0.9093  5.2465  2.4600 7.9859  3.3561 -2.739431      4.161114  
1 1 1 8  37 21 o 12.094  2.2785 2.1303  0.5565  2.2087  0.6963  1.9917  0.9260  13.023  2.7576 11.164  3.6279 1.858999       4.556990  
1 1 1 8  38 0  o 4.2879  2.8969 -0.1702 0.7002  -0.1702 0.7002  -0.1702 0.7002  4.2879  2.8969 4.2879  2.8969 0.000000       0.000000  
1 1 1 8  38 1  o 18.376  1.4648 3.6331  0.5382  3.7336  0.7630  3.5337  0.7593  18.645  2.0461 18.107  2.0966 0.5371151      2.929586  
1 1 1 8  38 2  o 14.018  1.9054 2.2477  0.5225  2.5717  0.7510  1.9438  0.7273  15.228  2.4658 12.808  2.9055 2.419505       3.810789  
1 1 1 8  38 3  o 9.8305  2.1458 1.1079  0.5043  1.7392  0.7239  0.5126  0.7029  12.009  3.0157 7.6525  3.0536 4.356039       4.291676  
1 1 1 8  38 4  o 16.557  1.5902 3.0015  0.5231  3.4359  0.7515  2.5932  0.7285  17.806  2.1103 15.309  2.3793 2.496321       3.180361  
1 1 1 8  38 5  o 14.425  1.8740 2.3843  0.5285  2.5992  0.7587  2.1817  0.7366  15.241  2.4890 13.609  2.8024 1.632294       3.748092  
1 1 1 8  38 6  o 25.148  1.1848 6.6636  0.5957  6.8431  0.8553  6.4945  0.8302  25.474  1.6788 24.822  1.6722 0.6522007      2.369551  
1 1 1 8  38 7  o 26.402  1.1363 7.3257  0.5988  6.8009  0.8462  7.8518  0.8473  25.408  1.6653 27.396  1.5464 -1.988567      2.272568  
1 1 1 8  38 8  o 20.204  1.3919 4.3887  0.5622  4.2785  0.7985  4.4970  0.7916  19.927  2.0036 20.480  1.9326 -0.5537910     2.783777  
1 1 1 8  38 9  o 18.819  1.6894 3.9415  0.6358  3.8671  0.8902  4.0189  0.9083  18.639  2.3881 18.999  2.3902 -0.3605747     3.378760  
1 1 1 8  38 10 o 24.276  1.6315 6.5536  0.7913  6.5826  1.1451  6.5270  1.0947  24.272  2.3590 24.280  2.2543 -0.8068085E-02 3.262937  
1 1 1 8  38 11 o 14.288  2.5125 2.7144  0.7409  1.8516  1.0153  3.6971  1.0836  11.495  3.7988 17.081  3.2892 -5.585944      5.024936  
1 1 1 8  38 12 o 6.7945  2.1810 -0.0218 0.6313  -0.0597 0.8198  0.0333  0.9896  6.4758  2.9364 7.1131  3.2257 -0.6373267     4.362053  
1 1 1 8  38 13 o 7.8753  2.3448 0.5003  0.6615  0.9256  0.8643  -0.1008 1.0276  8.7427  3.4160 7.0079  3.2130 1.734729       4.689557  
1 1 1 8  38 14 o 22.662  1.5596 5.8204  0.6875  7.2716  0.9773  4.3987  0.9673  25.818  1.8926 19.506  2.4793 6.311317       3.119158  
1 1 1 8  38 15 o 7.2064  2.1928 0.2741  0.5967  0.7921  0.8447  -0.2420 0.8431  8.2400  3.3233 6.1729  2.8616 2.067110       4.385578  
1 1 1 8  38 16 f 6.5552  2.0791 0.0998  0.5631  0.1862  0.8421  0.0299  0.7572  6.8159  3.0374 6.2946  2.8398 0.5212030      4.158169  
1 1 1 8  38 17 o 12.145  2.3929 2.0606  0.6018  1.7357  0.7973  2.4906  0.9173  11.049  3.3323 13.240  3.4352 -2.191091      4.785873  
1 1 1 8  38 18 o 7.5456  2.2109 0.4839  0.5361  0.0744  0.6633  1.2555  0.9104  5.9844  2.6805 9.1068  3.5166 -3.122344      4.421748  
1 1 1 8  39 0  o 19.897  2.2475 4.3147  0.8747  4.3147  0.8747  4.3147  0.8747  19.897  2.2475 19.897  2.2475 0.000000       0.000000  
1 1 1 8  39 1  o 7.4294  2.2172 0.3796  0.5654  0.4279  0.7967  0.3307  0.8025  7.5355  3.1528 7.3233  3.1183 0.2122188      4.434397  
1 1 1 8  39 2  o 17.729  1.7447 3.5680  0.6165  3.2726  0.8729  3.8621  0.8709  16.895  2.5833 18.563  2.3458 -1.667982      3.489482  
1 1 1 8  39 3  o 19.811  1.6230 4.3834  0.6425  4.1566  0.8915  4.6285  0.9269  19.262  2.3142 20.361  2.2761 -1.099602      3.245955  
1 1 1 8  39 4  o 6.1702  2.0292 -0.4699 0.6071  -0.8804 0.8126  0.0489  0.9134  5.3265  2.5671 7.0139  3.1435 -1.687388      4.058486  
1 1 1 8  39 5  o 17.596  2.0406 3.7872  0.6786  4.0592  0.8907  3.4108  1.0477  18.919  2.3541 16.274  3.3340 2.644875       4.081288  
1 1 1 8  39 6  o 19.981  1.7679 4.5455  0.6986  4.1278  0.9095  5.1467  1.0911  18.992  2.3943 20.970  2.6017 -1.977060      3.535725  
1 1 1 8  39 7  o 8.1008  2.5377 0.4481  0.8065  0.6160  0.9946  0.1255  1.3783  8.1599  3.4730 8.0417  3.7012 0.1182232      5.075442  
1 1 1 8  39 8  o 35.105  1.8446 14.459  1.2943  14.876  1.8236  14.035  1.8372  35.726  2.5523 34.483  2.6639 1.242298       3.689224  
1 1 1 8  39 9  o 8.7535  2.5665 0.6256  0.8451  1.6152  1.0936  -0.8409 1.3313  10.577  3.9092 6.9298  3.3266 3.647280       5.132988  
1 1 1 8  39 10 o 8.9697  2.4460 1.0153  0.6309  1.2117  0.8436  0.7661  0.9505  9.5354  3.4430 8.4039  3.4752 1.131530       4.891973  
1 1 1 8  39 11 o 10.345  2.3943 1.4743  0.6044  2.0328  0.8536  0.9130  0.8557  12.134  3.3889 8.5554  3.3833 3.578639       4.788604  
1 1 1 8  39 12 o 8.1930  2.3428 0.8070  0.5992  0.6374  0.8629  0.9649  0.8326  7.7961  3.2725 8.5898  3.3534 -0.7937584     4.685568  
1 1 1 8  39 13 o 7.8644  2.2552 0.7181  0.5505  0.6999  0.8266  0.7325  0.7380  7.8681  3.2463 7.8608  3.1313 0.7282734E-02  4.510385  
1 1 1 8  39 14 o 7.2567  2.0511 0.2418  0.5349  1.2736  0.7662  -0.7389 0.7470  9.4513  3.2941 5.0621  2.4449 4.389150       4.102274  
1 1 1 8  39 15 o 6.9964  2.1076 0.3777  0.5391  0.8501  0.7721  -0.0717 0.7531  8.0202  3.2003 5.9725  2.7434 2.047732       4.215234  
1 1 1 8  40 0  o 10.648  4.6822 1.9914  1.0361  1.9914  1.0361  1.9914  1.0361  10.648  4.6822 10.648  4.6822 0.000000       0.000000  
1 1 1 8  40 1  o 9.4482  2.5573 1.1819  0.6895  0.8099  0.9618  1.5751  0.9888  8.4661  3.4981 10.430  3.7314 -1.964307      5.114653  
1 1 1 8  40 2  o 14.318  2.3165 2.8006  0.6679  3.3138  0.8836  2.1166  1.0202  16.671  2.6502 11.965  3.8002 4.705708       4.633000  
1 1 1 8  40 3  o 10.961  3.4414 1.6794  0.8390  1.6794  0.8390  ?       ?       10.961  3.4414 ?       ?      ?              ?         
1 1 1 8  40 4  o 11.805  2.5486 2.0394  0.6624  2.1763  0.8736  1.8541  1.0161  12.546  3.3978 11.064  3.7995 1.481379       5.097140  
1 1 1 8  40 5  o 14.616  2.4614 2.9811  0.7702  1.8020  1.0488  4.3611  1.1346  10.781  3.8444 18.450  3.0749 -7.668575      4.922844  
1 1 1 8  40 6  o 8.2163  2.4459 0.7183  0.6765  1.1357  1.0601  0.4315  0.8786  9.0529  3.6957 7.3797  3.2048 1.673186       4.891759  
1 1 1 8  40 7  o 7.9645  2.3950 0.5484  0.6719  1.2326  1.0419  0.0613  0.8791  9.2470  3.7068 6.6820  3.0336 2.565029       4.789919  
1 1 1 8  40 8  o 8.7195  2.1683 0.8438  0.5396  1.7579  0.7888  0.0398  0.7398  11.195  3.3010 6.2438  2.8124 4.951328       4.336630  
1 1 1 8  40 9  o 15.071  1.8821 2.8021  0.5445  3.5958  0.7940  2.0974  0.7482  17.569  2.2596 12.574  3.0104 4.994848       3.764132  
1 1 1 8  40 10 o 4.5013  1.5763 -1.3326 0.5210  -0.7440 0.7560  -1.8651 0.7190  5.0712  2.4510 3.9314  1.9827 1.139768       3.152545  
1 1 1 8  40 11 o 7.0834  2.1291 0.4926  0.5295  0.3483  0.7603  0.6285  0.7378  6.7740  2.9615 7.3927  3.0598 -0.6187148     4.258230  
1 1 1 8  41 0  o 9.5763  4.0127 1.5544  0.7669  1.5544  0.7669  1.5544  0.7669  9.5763  4.0127 9.5763  4.0127 0.000000       0.000000  
1 1 1 8  41 1  o 7.3654  2.1508 0.5509  0.5348  0.9574  0.7598  0.1518  0.7529  8.3432  3.2144 6.3876  2.8586 1.955585       4.301618  
1 1 1 8  41 2  o 8.6642  2.4113 1.0704  0.6280  1.3940  0.8779  0.7312  0.8986  9.5128  3.5046 7.8157  3.3128 1.697112       4.822563  
1 1 1 8  41 3  o 10.596  2.4048 1.6590  0.6515  0.7378  0.9022  2.6630  0.9419  7.8071  3.3148 13.384  3.4850 -5.577382      4.809689  
1 1 1 8  41 4  o 7.8080  2.3070 0.6255  0.6419  -0.0546 0.8889  1.3664  0.9278  6.3361  2.9377 9.2799  3.5580 -2.943818      4.613992  
1 1 1 9  0  1  f 285.744 2.2680 816.736 12.960  816.736 12.960  816.736 12.960  285.744 2.2680 285.744 2.2680 0.000000       0.000000  
1 1 1 9  0  2  o 613.385 4.8100 3764.83 58.999  3764.83 58.999  3764.83 58.999  613.385 4.8100 613.385 4.8100 0.000000       0.000000  
1 1 1 9  0  3  o 84.496  0.8078 71.417  1.3648  71.417  1.3648  71.417  1.3648  84.496  0.8078 84.496  0.8078 0.000000       0.000000  
1 1 1 9  0  4  o 200.403 1.6176 401.713 6.4824  401.713 6.4824  401.713 6.4824  200.403 1.6176 200.403 1.6176 0.000000       0.000000  
1 1 1 9  0  5  o 19.861  1.0940 3.9804  0.4318  3.9804  0.4318  3.9804  0.4318  19.861  1.0940 19.861  1.0940 0.000000       0.000000  
1 1 1 9  0  6  o 69.608  0.7439 48.470  1.0354  48.470  1.0354  48.470  1.0354  69.608  0.7439 69.608  0.7439 0.000000       0.000000  
1 1 1 9  0  7  o 233.151 1.8690 543.741 8.7140  543.741 8.7140  543.741 8.7140  233.151 1.8690 233.151 1.8690 0.000000       0.000000  
1 1 1 9  0  8  o 90.910  1.0011 82.679  1.8198  82.679  1.8198  82.679  1.8198  90.910  1.0011 90.910  1.0011 0.000000       0.000000  
1 1 1 9  0  9  o 29.005  0.9562 8.4404  0.5534  8.4404  0.5534  8.4404  0.5534  29.005  0.9562 29.005  0.9562 0.000000       0.000000  
1 1 1 9  0  10 o 457.662 3.6031 2095.70 32.976  2095.70 32.976  2095.70 32.976  457.662 3.6031 457.662 3.6031 0.000000       0.000000  
1 1 1 9  0  11 o 339.155 2.6898 1150.72 18.242  1150.72 18.242  1150.72 18.242  339.155 2.6898 339.155 2.6898 0.000000       0.000000  
1 1 1 9  0  13 o 14.799  3.4062 2.5085  0.8764  2.5085  0.8764  2.5085  0.8764  14.799  3.4062 14.799  3.4062 0.000000       0.000000  
1 1 1 9  0  14 o 311.129 2.4804 968.445 15.432  968.445 15.432  968.445 15.432  311.129 2.4804 311.129 2.4804 0.000000       0.000000  
1 1 1 9  0  15 o 121.505 1.2552 147.693 3.0496  147.693 3.0496  147.693 3.0496  121.505 1.2552 121.505 1.2552 0.000000       0.000000  
1 1 1 9  0  16 o 241.836 1.9525 585.082 9.4425  585.082 9.4425  585.082 9.4425  241.836 1.9525 241.836 1.9525 0.000000       0.000000  
1 1 1 9  0  17 o 60.391  0.9925 36.503  1.1980  36.503  1.1980  36.503  1.1980  60.391  0.9925 60.391  0.9925 0.000000       0.000000  
1 1 1 9  0  18 o 77.274  1.2627 59.768  1.9504  59.768  1.9504  59.768  1.9504  77.274  1.2627 77.274  1.2627 0.000000       0.000000  
1 1 1 9  0  19 o 141.130 1.4219 199.271 4.0126  199.271 4.0126  199.271 4.0126  141.130 1.4219 141.130 1.4219 0.000000       0.000000  
1 1 1 9  0  20 o 146.604 1.2794 215.014 3.7507  215.014 3.7507  215.014 3.7507  146.604 1.2794 146.604 1.2794 0.000000       0.000000  
1 1 1 9  0  21 o 90.989  1.3524 82.864  2.4599  82.864  2.4599  82.864  2.4599  90.989  1.3524 90.989  1.3524 0.000000       0.000000  
1 1 1 9  0  22 o 97.022  1.3927 94.219  2.7011  94.219  2.7011  94.219  2.7011  97.022  1.3927 97.022  1.3927 0.000000       0.000000  
1 1 1 9  0  23 o 76.752  1.0756 58.955  1.6504  58.955  1.6504  58.955  1.6504  76.752  1.0756 76.752  1.0756 0.000000       0.000000  
1 1 1 9  0  24 o 5.8708  3.3715 0.4480  0.6201  0.4480  0.6201  0.4480  0.6201  5.8708  3.3715 5.8708  3.3715 0.000000       0.000000  
1 1 1 9  0  25 o 114.416 1.1005 130.991 2.5177  130.991 2.5177  130.991 2.5177  114.416 1.1005 114.416 1.1005 0.000000       0.000000  
1 1 1 9  0  26 o 54.920  0.9485 30.197  1.0411  30.197  1.0411  30.197  1.0411  54.920  0.9485 54.920  0.9485 0.000000       0.000000  
1 1 1 9  0  27 o 32.780  1.3458 10.806  0.8791  10.806  0.8791  10.806  0.8791  32.780  1.3458 32.780  1.3458 0.000000       0.000000  
1 1 1 9  0  28 o 46.205  1.0345 21.389  0.9549  21.389  0.9549  21.389  0.9549  46.205  1.0345 46.205  1.0345 0.000000       0.000000  
1 1 1 9  0  29 o 118.294 1.1529 140.048 2.7270  140.048 2.7270  140.048 2.7270  118.294 1.1529 118.294 1.1529 0.000000       0.000000  
1 1 1 9  0  30 o 104.320 1.5656 109.013 3.2647  109.013 3.2647  109.013 3.2647  104.320 1.5656 104.320 1.5656 0.000000       0.000000  
1 1 1 9  0  31 o 41.240  1.3786 17.079  1.1343  17.079  1.1343  17.079  1.1343  41.240  1.3786 41.240  1.3786 0.000000       0.000000  
1 1 1 9  0  32 o 40.640  1.2072 16.574  0.9793  16.574  0.9793  16.574  0.9793  40.640  1.2072 40.640  1.2072 0.000000       0.000000  
1 1 1 9  0  33 o 34.830  1.3687 12.203  0.9503  12.203  0.9503  12.203  0.9503  34.830  1.3687 34.830  1.3687 0.000000       0.000000  
1 1 1 9  0  34 o 29.212  1.5804 8.6251  0.9176  8.6251  0.9176  8.6251  0.9176  29.212  1.5804 29.212  1.5804 0.000000       0.000000  
1 1 1 9  0  35 o 96.362  1.1082 93.009  2.1351  93.009  2.1351  93.009  2.1351  96.362  1.1082 96.362  1.1082 0.000000       0.000000  
1 1 1 9  0  36 o 34.320  1.8910 11.935  1.2897  11.935  1.2897  11.935  1.2897  34.320  1.8910 34.320  1.8910 0.000000       0.000000  
1 1 1 9  0  37 o 4.9420  3.3009 -0.1949 0.8598  -0.1949 0.8598  -0.1949 0.8598  4.9420  3.3009 4.9420  3.3009 0.000000       0.000000  
1 1 1 9  0  38 o 21.614  1.9554 4.8226  0.8323  4.8226  0.8323  4.8226  0.8323  21.614  1.9554 21.614  1.9554 0.000000       0.000000  
1 1 1 9  0  39 o 7.1914  3.9029 0.7804  0.7784  0.7804  0.7784  0.7804  0.7784  7.1914  3.9029 7.1914  3.9029 0.000000       0.000000  
1 1 1 9  0  40 f 11.129  3.8979 1.6840  0.7842  1.6840  0.7842  1.6840  0.7842  11.129  3.8979 11.129  3.8979 0.000000       0.000000  
1 1 1 9  0  41 o 21.815  1.9490 4.9541  0.8375  4.9541  0.8375  4.9541  0.8375  21.815  1.9490 21.815  1.9490 0.000000       0.000000  
1 1 1 9  0  42 o 31.855  1.4510 10.338  0.9203  10.338  0.9203  10.338  0.9203  31.855  1.4510 31.855  1.4510 0.000000       0.000000  
1 1 1 9  0  43 o 21.464  2.0137 4.8701  0.8503  4.8701  0.8503  4.8701  0.8503  21.464  2.0137 21.464  2.0137 0.000000       0.000000  
1 1 1 9  0  44 o 9.8039  4.0587 1.5010  0.7870  1.5010  0.7870  1.5010  0.7870  9.8039  4.0587 9.8039  4.0587 0.000000       0.000000  
1 1 1 9  0  45 o 6.1593  4.0284 0.3361  1.1818  0.3361  1.1818  0.3361  1.1818  6.1593  4.0284 6.1593  4.0284 0.000000       0.000000  
1 1 1 9  0  46 o 4.9754  3.2965 0.0894  0.8246  0.0894  0.8246  0.0894  0.8246  4.9754  3.2965 4.9754  3.2965 0.000000       0.000000  
1 1 1 9  0  47 o 10.409  4.1832 1.8030  0.8435  1.8030  0.8435  1.8030  0.8435  10.409  4.1832 10.409  4.1832 0.000000       0.000000  
1 1 1 9  1  0  o 219.904 1.7644 483.702 7.7591  483.702 7.7591  483.702 7.7591  219.904 1.7644 219.904 1.7644 0.000000       0.000000  
1 1 1 9  1  1  o 223.144 1.2642 497.978 5.6416  499.819 8.0178  496.172 7.9395  223.552 1.7933 222.735 1.7823 0.8169403      2.528307  
1 1 1 9  1  2  o 229.086 1.2969 524.657 5.9391  531.623 8.5517  518.167 8.2545  230.554 1.8546 227.618 1.8132 2.935959       2.593716  
1 1 1 9  1  3  o 534.686 2.9682 2860.67 31.738  2844.58 44.520  2877.30 45.257  533.159 4.1751 536.213 4.2201 -3.053772      5.936396  
1 1 1 9  1  4  o 153.281 0.8967 234.956 2.7489  234.003 3.8668  235.929 3.9086  152.967 1.2639 153.595 1.2724 -0.6283112     1.793444  
1 1 1 9  1  5  o 381.565 2.1266 1456.46 16.228  1453.27 22.877  1459.68 23.025  381.145 3.0010 381.985 3.0138 -0.8395081     4.253159  
1 1 1 9  1  6  o 77.998  0.7189 60.512  1.0894  59.493  1.3793  62.201  1.7761  77.130  0.8941 78.866  1.1260 -1.735497      1.437840  
1 1 1 9  1  7  o 104.793 0.6644 109.818 1.3925  110.160 1.9776  109.482 1.9611  104.955 0.9421 104.631 0.9371 0.3236694      1.328838  
1 1 1 9  1  8  o 456.720 2.5410 2087.24 23.210  2094.10 32.977  2080.50 32.671  457.463 3.6044 455.977 3.5826 1.486267       5.081959  
1 1 1 9  1  9  o 198.852 1.1418 395.473 4.5409  394.769 6.4052  396.185 6.4385  198.674 1.6120 199.030 1.6175 -0.3559875     2.283563  
1 1 1 9  1  10 o 177.547 1.1193 314.660 3.9182  318.893 6.0935  311.676 5.1160  178.561 1.7063 176.533 1.4490 2.028061       2.238542  
1 1 1 9  1  11 o 137.022 0.9622 187.768 2.6369  188.255 3.7435  187.289 3.7149  137.199 1.3642 136.846 1.3573 0.3524933      1.924452  
1 1 1 9  1  12 o 174.330 1.4489 303.916 5.0503  301.048 7.0452  306.948 7.2434  173.485 2.0305 175.176 2.0675 -1.690948      2.897807  
1 1 1 9  1  13 o 164.195 1.1279 269.619 3.7034  271.542 5.2818  267.759 5.1941  164.770 1.6028 163.619 1.5873 1.151505       2.255711  
1 1 1 9  1  14 o 182.210 1.1058 330.954 3.8723  328.076 4.8360  336.095 6.4643  181.115 1.3351 183.305 1.7633 -2.189728      2.211670  
1 1 1 9  1  15 o 105.987 0.7318 112.456 1.5046  112.804 1.9099  111.888 2.4430  106.205 0.8991 105.770 1.1548 0.4350433      1.463602  
1 1 1 9  1  16 o 68.810  0.7049 47.293  0.9690  46.122  1.3337  48.602  1.4102  67.909  0.9820 69.711  1.0115 -1.801895      1.409714  
1 1 1 9  1  17 o 101.436 0.8589 102.223 1.6253  101.027 1.9650  104.812 2.8920  100.507 0.9776 102.366 1.4126 -1.859024      1.717852  
1 1 1 9  1  18 o 206.870 1.7000 428.242 7.0321  431.621 10.057  425.009 9.8363  207.667 2.4215 206.072 2.3866 1.594391       3.399907  
1 1 1 9  1  19 o 59.396  0.8012 34.977  0.9244  36.565  1.5131  34.032  1.1676  60.461  1.2513 58.332  1.0008 2.129539       1.602330  
1 1 1 9  1  20 o 153.769 1.1444 237.112 3.3330  234.910 5.7073  238.252 4.1060  153.213 1.8625 154.326 1.3303 -1.113022      2.288825  
1 1 1 9  1  21 o 135.740 0.8550 184.277 2.3207  182.316 3.2404  186.342 3.3252  134.999 1.2002 136.481 1.2182 -1.481506      1.710093  
1 1 1 9  1  22 o 120.400 0.7900 144.982 1.9017  143.447 2.6547  146.599 2.7257  119.746 1.1085 121.054 1.1258 -1.307854      1.579911  
1 1 1 9  1  23 o 56.760  0.7808 32.070  0.8342  31.760  1.0175  32.705  1.4569  56.348  0.9029 57.172  1.2741 -0.8242149     1.561603  
1 1 1 9  1  24 o 82.200  0.8087 67.855  1.2650  68.421  1.5676  66.797  2.1416  82.701  0.9478 81.699  1.3106 1.002029       1.617425  
1 1 1 9  1  25 f 59.821  0.7912 36.076  0.8994  36.681  1.1153  34.951  1.5206  60.551  0.9210 59.092  1.2866 1.458626       1.582307  
1 1 1 9  1  26 o 122.496 0.8162 150.134 1.9992  151.953 2.8634  148.404 2.7926  123.219 1.1619 121.773 1.1466 1.446175       1.632417  
1 1 1 9  1  27 o 72.034  0.6674 51.912  0.9615  52.337  1.3706  51.501  1.3491  72.324  0.9476 71.744  0.9402 0.5796051      1.334877  
1 1 1 9  1  28 o 47.373  0.7123 22.460  0.6748  22.569  0.9499  22.348  0.9589  47.489  1.0001 47.256  1.0146 0.2336769      1.424616  
1 1 1 9  1  29 o 77.940  0.6955 60.762  1.0839  59.493  1.5113  62.106  1.5553  77.103  0.9801 78.777  0.9872 -1.674248      1.391046  
1 1 1 9  1  30 o 64.802  0.9213 41.755  1.1672  43.443  1.8754  40.687  1.4913  65.855  1.4239 63.750  1.1696 2.105213       1.842653  
1 1 1 9  1  31 o 30.939  1.3052 9.5041  0.7834  9.9988  1.2884  9.2138  0.9868  31.561  2.0411 30.318  1.6275 1.243118       2.610486  
1 1 1 9  1  32 o 25.747  1.1441 6.6489  0.5891  6.7447  0.8354  6.5543  0.8308  25.931  1.6109 25.562  1.6251 0.3692875      2.288227  
1 1 1 9  1  33 o 71.965  0.7348 51.851  1.0574  52.672  1.5116  51.064  1.4798  72.522  1.0422 71.407  1.0362 1.115044       1.469620  
1 1 1 9  1  34 o 42.883  0.8641 18.435  0.7410  18.249  1.0497  18.621  1.0462  42.666  1.2302 43.101  1.2137 -0.4347115     1.728116  
1 1 1 9  1  35 f 13.709  2.3300 2.0013  0.6284  2.0623  0.8434  1.9253  0.9422  13.958  3.1028 13.459  3.4768 0.4983253      4.659947  
1 1 1 9  1  36 o 40.356  1.1234 16.317  0.8994  15.878  1.1912  16.900  1.3718  39.740  1.4987 40.972  1.6740 -1.232361      2.246881  
1 1 1 9  1  37 o 29.708  1.2663 8.7636  0.7216  9.4712  1.2257  8.3882  0.8928  30.569  2.0048 28.847  1.5474 1.722975       2.532571  
1 1 1 9  1  38 o 22.473  1.3315 5.1268  0.5984  5.1969  0.8514  5.0583  0.8413  22.625  1.8816 22.321  1.8846 0.3042793      2.663072  
1 1 1 9  1  39 f 11.962  2.3811 1.5612  0.5891  1.6374  0.9014  1.5044  0.7784  12.199  3.5069 11.725  3.2217 0.4742756      4.762100  
1 1 1 9  1  40 f 13.627  2.0769 2.0641  0.5660  1.3445  0.8058  2.7650  0.7953  11.010  3.3558 16.244  2.4479 -5.234183      4.153713  
1 1 1 9  1  41 o 37.350  0.9371 14.179  0.7000  14.279  0.9940  14.080  0.9858  37.480  1.3261 37.219  1.3243 0.2610855      1.874104  
1 1 1 9  1  42 o 19.681  1.4911 4.0867  0.5858  4.3525  0.8272  3.8194  0.8297  20.360  2.0314 19.002  2.1832 1.357513       2.982109  
1 1 1 9  1  43 o 6.7897  2.0996 0.0489  0.5408  0.0829  0.7631  0.0145  0.7667  6.8539  2.9818 6.7255  2.9568 0.1283975      4.199230  
1 1 1 9  1  44 o 8.9871  2.2959 0.8693  0.5651  0.3275  0.8019  1.4035  0.7963  7.3998  3.1327 10.574  3.3573 -3.174616      4.591891  
1 1 1 9  1  45 o 19.834  2.3828 5.0035  0.9254  5.2730  1.3338  4.7532  1.2850  20.541  3.2468 19.127  3.4885 1.413393       4.765673  
1 1 1 9  1  46 o 8.0645  2.2503 0.6257  0.5780  0.0122  0.8137  1.2505  0.8212  6.5272  2.9443 9.6018  3.4039 -3.074551      4.500612  
1 1 1 9  1  47 o 8.0967  2.3120 0.8362  0.5791  0.8146  0.8245  0.8572  0.8135  8.0430  3.2674 8.1505  3.2721 -0.1074972     4.624080  
1 1 1 9  2  0  o 72.589  0.7430 52.709  1.0784  52.709  1.0784  52.709  1.0784  72.589  0.7430 72.589  0.7430 0.000000       0.000000  
1 1 1 9  2  1  o 335.476 1.8749 1125.08 12.571  1108.56 17.405  1143.09 18.175  332.905 2.6142 338.048 2.6882 -5.142487      3.749740  
1 1 1 9  2  2  o 305.984 1.7131 936.407 10.483  941.723 14.944  931.257 14.708  306.839 2.4352 305.129 2.4101 1.709106       3.426158  
1 1 1 9  2  3  o 439.044 2.4427 1928.42 21.448  1938.38 30.532  1918.72 30.136  440.163 3.4682 437.926 3.4408 2.236847       4.885448  
1 1 1 9  2  4  o 291.906 1.6373 852.209 9.5579  847.456 13.405  857.123 13.632  291.079 2.3026 292.734 2.3284 -1.654694      3.274648  
1 1 1 9  2  5  o 151.814 0.8907 230.483 2.7043  229.737 3.8056  231.244 3.8435  151.566 1.2554 152.062 1.2638 -0.4965057     1.781381  
1 1 1 9  2  6  o 98.288  0.6338 96.582  1.2456  95.504  1.7382  97.719  1.7858  97.725  0.8893 98.851  0.9033 -1.126663      1.267618  
1 1 1 9  2  7  o 95.628  0.6257 91.450  1.1967  91.387  1.6917  91.512  1.6931  95.595  0.8848 95.660  0.8850 -0.6526947E-01 1.251436  
1 1 1 9  2  8  o 52.474  0.5665 27.280  0.5820  26.337  0.7445  28.762  0.9335  51.318  0.7253 53.629  0.8703 -2.310974      1.132922  
1 1 1 9  2  9  o 303.687 1.7050 922.544 10.356  921.044 14.610  924.058 14.681  303.440 2.4073 303.935 2.4152 -0.4957275     3.410015  
1 1 1 9  2  10 o 86.731  0.7280 76.181  1.2293  79.796  1.5890  70.792  1.9400  89.327  0.8894 84.135  1.1529 5.191826       1.456094  
1 1 1 9  2  11 o 115.790 0.8461 134.082 1.9593  134.433 2.7839  133.737 2.7581  115.940 1.2006 115.640 1.1925 0.3002548      1.692191  
1 1 1 9  2  12 o 171.521 1.0889 294.369 3.7003  293.299 5.6262  295.184 4.9121  171.245 1.6427 171.798 1.4296 -0.5531464     2.177709  
1 1 1 9  2  13 o 57.220  1.1953 32.745  1.3679  32.745  1.3679  ?       ?       57.220  1.1953 ?       ?      ?              ?         
1 1 1 9  2  14 o 40.997  0.8175 16.101  0.6296  14.881  0.7563  18.855  1.1363  38.574  0.9803 43.419  1.3086 -4.845295      1.635013  
1 1 1 9  2  15 o 120.067 0.7976 143.864 1.8489  142.976 2.3250  145.391 3.0495  119.566 0.9723 120.568 1.2646 -1.001732      1.595172  
1 1 1 9  2  16 o 265.747 2.1352 706.924 11.349  706.969 16.058  706.879 16.041  265.755 3.0212 265.739 3.0182 0.1672363E-01  4.270495  
1 1 1 9  2  17 o 123.732 1.1181 153.035 2.7649  155.788 4.0010  150.519 3.8253  124.796 1.6030 122.668 1.5592 2.127647       2.236253  
1 1 1 9  2  18 o 106.706 0.9298 114.160 1.9500  112.415 3.0430  115.377 2.5401  106.010 1.4353 107.402 1.1825 -1.392601      1.859656  
1 1 1 9  2  19 o 65.757  0.6771 43.322  0.8785  42.782  1.3545  43.714  1.1541  65.402  1.0355 66.112  0.8729 -0.7107162     1.354293  
1 1 1 9  2  20 o 90.977  0.8245 82.924  1.4184  82.388  2.4389  83.197  1.7437  90.751  1.3438 91.204  0.9559 -0.4529572     1.649072  
1 1 1 9  2  21 o 73.286  0.6304 53.655  0.9231  52.327  1.2724  55.131  1.3413  72.330  0.8796 74.242  0.9034 -1.911926      1.260848  
1 1 1 9  2  22 o 118.530 0.7829 140.494 1.8552  138.682 2.5821  142.428 2.6672  117.740 1.0965 119.319 1.1177 -1.578720      1.565757  
1 1 1 9  2  23 o 60.302  0.6339 36.360  0.7643  37.164  1.0936  35.592  1.0687  60.953  0.8971 59.651  0.8958 1.302532       1.267764  
1 1 1 9  2  24 o 39.826  0.7218 15.861  0.5747  15.363  0.8038  16.382  0.8222  39.186  1.0256 40.466  1.0159 -1.279434      1.443558  
1 1 1 9  2  25 o 8.9499  2.1309 0.7485  0.4536  0.6413  0.6487  0.8510  0.6344  8.5719  3.0267 9.3280  3.0002 -0.7561111     4.261748  
1 1 1 9  2  26 o 47.488  0.8335 22.513  0.7533  22.384  0.9305  22.756  1.2832  47.298  0.9837 47.677  1.3457 -0.3790359     1.666925  
1 1 1 9  2  27 o 75.377  0.8189 56.423  1.1633  55.568  1.4189  58.176  2.0319  74.523  0.9520 76.230  1.3328 -1.707855      1.637851  
1 1 1 9  2  28 o 69.545  0.6826 48.391  0.9493  47.870  1.3297  48.932  1.3558  69.164  0.9613 69.926  0.9695 -0.7621078     1.365241  
1 1 1 9  2  29 o 11.169  2.1675 1.2945  0.4990  1.2279  0.6965  1.3646  0.7152  10.894  3.0671 11.443  3.0635 -0.5491314     4.334990  
1 1 1 9  2  30 o 14.182  2.4501 2.1211  0.6756  2.0335  1.0979  2.1745  0.8572  13.950  3.8231 14.414  3.0654 -0.4638958     4.900259  
1 1 1 9  2  31 o 22.773  1.5009 5.2617  0.6666  3.8675  0.9285  6.7451  0.9577  19.615  2.3666 25.931  1.8467 -6.315197      3.001873  
1 1 1 9  2  32 o 29.247  1.0652 8.5716  0.6223  9.1759  0.8915  7.9971  0.8692  30.254  1.4733 28.240  1.5389 2.013304       2.130454  
1 1 1 9  2  33 o 32.386  1.0065 10.520  0.6504  9.5843  0.9104  11.495  0.9295  30.912  1.4726 33.860  1.3725 -2.948427      2.013035  
1 1 1 9  2  34 o 20.226  1.4956 4.1214  0.6049  4.1074  0.8634  4.1348  0.8477  20.191  2.1380 20.262  2.0920 -0.7066727E-01 2.991243  
1 1 1 9  2  35 o 42.541  1.0357 18.246  0.8481  18.439  1.0667  17.915  1.3982  42.874  1.2440 42.209  1.6562 0.6647797      2.071377  
1 1 1 9  2  36 o 31.118  1.1279 9.7719  0.6980  10.035  0.9458  9.4570  1.0343  31.591  1.4969 30.645  1.6875 0.9463692      2.255782  
1 1 1 9  2  37 o 41.613  1.0456 17.428  0.8361  17.508  1.3915  17.383  1.0459  41.644  1.6707 41.581  1.2577 0.6335831E-01  2.091174  
1 1 1 9  2  38 f 43.165  0.8600 18.739  0.7420  17.878  1.0360  19.647  1.0632  42.144  1.2291 44.186  1.2031 -2.042175      1.719965  
1 1 1 9  2  39 o 22.317  1.3255 5.0844  0.5915  4.9939  0.8388  5.1740  0.8343  22.115  1.8966 22.520  1.8523 -0.4059486     2.651041  
1 1 1 9  2  40 o 25.046  1.2107 6.4207  0.6065  6.4153  0.8559  6.4262  0.8595  25.036  1.7092 25.056  1.7152 -0.1931953E-01 2.421465  
1 1 1 9  2  41 o 32.521  1.0121 10.779  0.6580  11.213  0.9366  10.357  0.9245  33.175  1.4117 31.868  1.4506 1.307167       2.024105  
1 1 1 9  2  42 o 15.746  1.8157 2.6804  0.5713  2.7209  0.8275  2.6435  0.7897  15.839  2.6122 15.653  2.5226 0.1857738      3.631362  
1 1 1 9  2  43 o 5.8180  1.9120 -0.5097 0.5441  -0.3250 0.7759  -0.6884 0.7631  6.1258  2.8016 5.5101  2.6027 0.6157036      3.824010  
1 1 1 9  2  44 o 25.837  1.2534 7.0670  0.6421  8.3343  0.9320  5.9219  0.8859  28.133  1.6564 23.542  1.8816 4.590082       2.506810  
1 1 1 9  2  45 o 6.6064  2.2389 -0.9944 0.8539  -0.2382 1.2273  -1.7038 1.1888  7.3690  3.4301 5.8438  2.8783 1.525212       4.477747  
1 1 1 9  2  46 o 13.938  2.2204 2.5384  0.6053  2.7794  0.8455  2.2849  0.8670  14.851  2.9514 13.026  3.3181 1.824519       4.440808  
1 1 1 9  2  47 o 13.918  2.2013 2.6228  0.5974  2.6234  0.8523  2.6223  0.8375  13.882  3.1426 13.954  3.0832 -0.7182026E-01 4.402542  
1 1 1 9  3  0  o 326.811 2.5843 1068.40 16.889  1068.40 16.889  1068.40 16.889  326.811 2.5843 326.811 2.5843 0.000000       0.000000  
1 1 1 9  3  1  o 256.841 1.4467 659.639 7.4294  665.947 10.648  653.654 10.371  258.037 2.0632 255.645 2.0285 2.392029       2.893335  
1 1 1 9  3  2  o 253.047 1.4260 640.432 7.2170  639.503 10.178  641.371 10.235  252.863 2.0126 253.232 2.0208 -0.3689728     2.852084  
1 1 1 9  3  3  o 504.795 2.8041 2549.84 28.310  2547.71 39.983  2551.98 40.090  504.584 3.9619 505.005 3.9693 -0.4211731     5.608243  
1 1 1 9  3  4  o 231.846 1.3123 537.603 6.0849  537.863 8.6070  537.343 8.6037  231.902 1.8558 231.790 1.8559 0.1120148      2.624551  
1 1 1 9  3  5  o 476.461 2.6484 2271.42 25.235  2283.17 35.942  2260.00 35.439  477.675 3.7621 475.247 3.7285 2.427399       5.296741  
1 1 1 9  3  6  o 123.419 0.8112 152.637 1.9982  159.517 2.7829  145.315 2.8710  126.296 1.1017 120.543 1.1909 5.753868       1.622348  
1 1 1 9  3  7  o 532.589 2.9585 2838.80 31.511  2824.76 44.246  2853.25 44.888  531.255 4.1643 533.924 4.2036 -2.668030      5.917081  
1 1 1 9  3  8  o 135.932 0.8178 184.784 2.2232  185.370 3.1523  184.205 3.1360  136.146 1.1577 135.717 1.1554 0.4283600      1.635573  
1 1 1 9  3  9  o 210.408 1.2998 442.447 5.4061  440.505 7.1155  445.098 8.3146  209.865 1.6953 210.951 1.9707 -1.085526      2.599566  
1 1 1 9  3  10 o 144.015 0.9933 207.395 2.8607  209.144 4.0883  205.717 4.0043  144.610 1.4136 143.420 1.3960 1.189789       1.986692  
1 1 1 9  3  11 o 135.347 1.0580 183.649 2.8165  185.671 3.6750  180.772 4.3846  136.253 1.3486 134.441 1.6307 1.812668       2.116081  
1 1 1 9  3  12 o 299.210 1.7404 895.369 10.072  894.638 12.715  896.599 16.502  299.061 2.1259 299.358 2.7562 -0.2975769     3.480805  
1 1 1 9  3  13 o 134.876 1.1879 181.927 3.2038  183.279 4.5803  180.631 4.4830  135.366 1.6918 134.385 1.6680 0.9808807      2.375808  
1 1 1 9  3  14 o 84.823  0.9259 71.812  1.5690  68.729  2.1585  75.266  2.2845  82.896  1.3020 86.749  1.3167 -3.852928      1.851716  
1 1 1 9  3  15 o 40.753  0.9302 16.606  0.7577  17.416  1.0812  15.825  1.0622  41.728  1.2955 39.777  1.3352 1.951340       1.860405  
1 1 1 9  3  16 o 139.357 1.0457 194.681 2.7570  195.585 3.3921  192.923 4.7323  139.840 1.2128 138.874 1.7038 0.9660187      2.091388  
1 1 1 9  3  17 o 40.895  0.7110 16.796  0.5618  17.001  0.7105  16.454  0.9176  41.230  0.8617 40.561  1.1312 0.6692886      1.422015  
1 1 1 9  3  18 o 209.433 1.3144 438.593 5.4384  437.205 7.1495  440.501 8.3781  209.048 1.7100 209.817 1.9965 -0.7695923     2.628728  
1 1 1 9  3  19 o 182.757 1.0785 333.990 3.9399  329.927 5.4683  338.375 5.6816  181.602 1.5056 183.911 1.5447 -2.308304      2.157022  
1 1 1 9  3  20 o 22.024  1.3060 5.0300  0.5330  4.3656  0.9174  5.3686  0.6549  20.883  2.1965 23.165  1.4136 -2.282131      2.612062  
1 1 1 9  3  21 o 44.462  0.7150 19.870  0.6323  18.628  0.9261  20.955  0.8654  43.153  1.0731 45.771  0.9453 -2.617977      1.430088  
1 1 1 9  3  22 o 111.484 0.7522 124.332 1.6771  124.815 2.3755  123.853 2.3681  111.700 1.0633 111.269 1.0641 0.4310455      1.504350  
1 1 1 9  3  23 o 14.385  1.6154 2.1418  0.4421  1.5893  0.6243  2.6976  0.6262  12.356  2.6076 16.413  1.9077 -4.057275      3.230893  
1 1 1 9  3  24 o 97.001  0.7575 94.339  1.4613  92.185  2.1722  96.119  1.9750  95.984  1.1315 98.017  1.0075 -2.032639      1.515042  
1 1 1 9  3  25 o 87.298  0.6850 76.247  1.1960  76.534  1.7030  75.967  1.6799  87.460  0.9736 87.136  0.9639 0.3238602      1.370072  
1 1 1 9  3  26 o 81.814  0.6760 66.973  1.1062  66.737  1.5630  67.209  1.5657  81.670  0.9569 81.958  0.9552 -0.2883072     1.352051  
1 1 1 9  3  27 o 91.132  0.7092 83.088  1.2924  82.196  1.8103  84.016  1.8456  90.633  0.9987 91.631  1.0071 -0.9972076     1.418323  
1 1 1 9  3  28 o 85.771  0.8521 73.259  1.3775  72.498  1.6822  74.809  2.3999  85.113  0.9882 86.428  1.3884 -1.314400      1.704167  
1 1 1 9  3  29 o 59.960  1.0702 35.095  1.0390  34.471  1.1615  37.595  2.3242  58.690  0.9895 61.230  1.8979 -2.540524      2.140358  
1 1 1 9  3  30 o 51.194  1.0751 26.228  1.0997  24.693  1.5271  27.881  1.5850  49.639  1.5382 52.749  1.5024 -3.109432      2.150189  
1 1 1 9  3  31 o 58.337  0.8526 34.074  0.9946  34.599  1.4159  33.564  1.3975  58.780  1.2044 57.894  1.2070 0.8862610      1.705102  
1 1 1 9  3  32 f 31.295  1.0090 9.8163  0.6315  9.8836  0.8952  9.7496  0.8910  31.402  1.4254 31.188  1.4284 0.2137871      2.017913  
1 1 1 9  3  33 o 47.462  0.8082 22.559  0.7670  23.278  1.0970  21.871  1.0729  48.202  1.1379 46.722  1.1482 1.480892       1.616491  
1 1 1 9  3  34 o 34.391  1.0619 11.908  0.7251  12.190  0.9750  11.558  1.0845  34.857  1.3985 33.925  1.5984 0.9324036      2.123885  
1 1 1 9  3  35 o 21.149  1.7332 4.4454  0.7021  4.2535  0.8668  4.8115  1.1970  20.531  2.1110 21.768  2.7495 -1.237104      3.466394  
1 1 1 9  3  36 o 30.848  1.0862 9.5703  0.6697  9.6596  0.9674  9.4882  0.9280  30.983  1.5611 30.713  1.5107 0.2699661      2.172397  
1 1 1 9  3  37 o 9.8404  2.5372 0.8584  0.6377  0.7003  1.0629  0.9473  0.7972  9.8096  3.7973 9.8711  3.3660 -0.6143856E-01 5.074428  
1 1 1 9  3  38 o 21.822  1.4718 4.9843  0.6242  3.9388  0.9256  5.8565  0.8454  19.607  2.3604 24.037  1.7586 -4.429873      2.943536  
1 1 1 9  3  39 o 33.163  1.0086 11.132  0.6685  11.708  0.9541  10.577  0.9370  34.012  1.4025 32.314  1.4499 1.698021       2.017225  
1 1 1 9  3  40 o 48.101  0.8326 23.396  0.8009  23.479  1.1404  23.316  1.1252  48.182  1.1834 48.020  1.1716 0.1623840      1.665239  
1 1 1 9  3  41 o 14.797  1.9982 2.4168  0.5697  2.4917  0.8142  2.3450  0.7974  15.032  2.8126 14.562  2.8392 0.4695225      3.996428  
1 1 1 9  3  42 o 19.552  1.4914 4.0569  0.5805  3.7131  0.8330  4.3815  0.8094  18.681  2.2294 20.423  1.9817 -1.741182      2.982815  
1 1 1 9  3  43 o 8.3285  2.1921 0.4627  0.5581  1.3495  0.8092  -0.3417 0.7706  10.582  3.3869 6.0750  2.7840 4.506978       4.384259  
1 1 1 9  3  44 o 6.9049  2.1356 0.0152  0.5772  0.4701  0.8254  -0.4204 0.8076  7.8015  3.2330 6.0084  2.7913 1.793025       4.271214  
1 1 1 9  3  45 o 9.5912  2.7881 1.1863  0.8591  1.1878  1.2252  1.1849  1.2050  9.5990  3.9549 9.5833  3.9309 0.1569080E-01  5.576162  
1 1 1 9  3  46 o 14.903  2.1866 2.7334  0.6498  1.6129  0.8399  4.4042  1.0256  10.696  3.4532 19.110  2.6834 -8.414186      4.373258  
1 1 1 9  3  47 o 8.2902  2.2342 0.7751  0.5860  -0.0724 0.8318  1.6099  0.8256  6.2245  2.8690 10.356  3.4256 -4.131432      4.468320  
1 1 1 9  4  0  o 30.604  1.2745 9.4147  0.7772  9.4147  0.7772  9.4147  0.7772  30.604  1.2745 30.604  1.2745 0.000000       0.000000  
1 1 1 9  4  1  f 173.064 0.9990 299.480 3.4572  302.204 4.9453  296.877 4.8350  173.833 1.4224 172.294 1.4031 1.538559       1.998021  
1 1 1 9  4  2  o 197.907 1.1299 391.681 4.4718  393.938 6.3736  389.493 6.2756  198.468 1.6057 197.345 1.5900 1.122894       2.259743  
1 1 1 9  4  3  o 112.241 0.6919 125.851 1.5515  123.294 2.1359  128.706 2.2575  111.036 0.9618 113.446 0.9950 -2.410515      1.383856  
1 1 1 9  4  4  o 234.667 1.3279 550.718 6.2315  554.223 8.8894  547.331 8.7379  235.401 1.8881 233.933 1.8676 1.467789       2.655753  
1 1 1 9  4  5  o 188.547 1.0828 355.527 4.0830  356.865 5.8020  354.215 5.7468  188.898 1.5357 188.196 1.5268 0.7024231      2.165565  
1 1 1 9  4  6  o 244.569 1.3826 598.094 6.7609  604.519 9.6965  592.015 9.4316  245.846 1.9721 243.291 1.9383 2.555084       2.765172  
1 1 1 9  4  7  o 127.873 0.8292 163.797 2.1171  170.359 2.9504  156.833 3.0396  130.517 1.1303 125.228 1.2136 5.289192       1.658430  
1 1 1 9  4  8  o 167.346 1.1583 283.132 3.8023  297.703 4.9926  263.008 5.8674  172.531 1.4469 162.161 1.8091 10.37024       2.316541  
1 1 1 9  4  9  o 236.877 1.5514 560.996 7.3462  569.005 10.589  553.565 10.200  238.505 2.2199 235.248 2.1679 3.256790       3.102852  
1 1 1 9  4  10 o 368.713 2.6582 1362.47 19.269  1350.49 30.092  1370.80 25.086  367.309 4.0962 370.117 3.3890 -2.808685      5.316397  
1 1 1 9  4  11 o 119.304 0.8747 142.239 2.0857  139.644 2.8854  145.079 3.0183  118.165 1.2209 120.443 1.2530 -2.277290      1.749473  
1 1 1 9  4  12 o 211.855 1.4108 448.470 5.9708  458.297 8.6926  439.693 8.2155  214.048 2.0305 209.661 1.9592 4.387558       2.821621  
1 1 1 9  4  13 o 150.339 1.2734 225.952 3.8274  230.336 5.5066  221.855 5.3235  151.748 1.8144 148.929 1.7873 2.819214       2.546806  
1 1 1 9  4  14 f 79.170  1.0220 62.814  1.3548  62.916  1.5412  62.468  2.8421  79.316  0.9716 79.024  1.7982 0.2916946      2.043902  
1 1 1 9  4  15 o 123.451 0.9510 153.815 2.2613  157.781 2.8581  147.175 3.6977  125.602 1.1377 121.300 1.5242 4.301926       1.902019  
1 1 1 9  4  16 f 148.631 0.9337 221.231 2.6909  222.082 3.4136  219.833 4.3733  149.013 1.1454 148.249 1.4750 0.7637177      1.867494  
1 1 1 9  4  17 o 110.410 0.8919 122.463 1.8652  123.615 2.3006  120.254 3.1862  111.174 1.0347 109.645 1.4530 1.529564       1.783749  
1 1 1 9  4  18 o 69.053  0.6470 47.518  0.8599  47.069  1.0757  48.313  1.4311  68.603  0.7840 69.502  1.0295 -0.8984985     1.294068  
1 1 1 9  4  19 o 84.244  0.6785 71.037  1.1078  71.201  1.4040  70.764  1.8034  84.376  0.8320 84.113  1.0720 0.2629852      1.356970  
1 1 1 9  4  20 o 80.428  0.6999 64.926  1.1218  60.885  1.6218  68.633  1.5534  78.019  1.0394 82.837  0.9376 -4.817795      1.399803  
1 1 1 9  4  21 o 148.665 1.1162 222.217 3.1630  217.694 5.3289  224.678 3.9303  147.475 1.8067 149.855 1.3114 -2.380463      2.232465  
1 1 1 9  4  22 o 91.191  0.6812 83.148  1.2421  84.877  1.7800  81.507  1.7340  92.114  0.9662 90.267  0.9605 1.846733       1.362381  
1 1 1 9  4  23 o 44.299  0.7397 19.321  0.6432  21.206  1.0311  18.119  0.8231  46.039  1.1198 42.559  0.9670 3.480015       1.479482  
1 1 1 9  4  24 o 30.381  0.8391 9.2412  0.5093  8.7340  0.7189  9.7525  0.7218  29.543  1.2167 31.219  1.1560 -1.676149      1.678297  
1 1 1 9  4  25 o 39.166  0.7393 15.350  0.5790  15.345  0.8268  15.354  0.8110  39.160  1.0557 39.172  1.0352 -0.1185608E-01 1.478531  
1 1 1 9  4  26 o 86.344  0.6886 74.596  1.1891  74.242  1.6771  74.954  1.6861  86.138  0.9735 86.550  0.9741 -0.4119568     1.377149  
1 1 1 9  4  27 o 46.909  0.7084 22.005  0.6642  22.414  0.9578  21.626  0.9220  47.328  1.0118 46.489  0.9916 0.8391304      1.416744  
1 1 1 9  4  28 o 24.586  1.0687 6.0530  0.5253  6.3141  0.7508  5.8028  0.7351  25.106  1.4954 24.067  1.5273 1.038841       2.137432  
1 1 1 9  4  29 o 33.259  1.0314 11.074  0.6856  11.664  0.9806  10.511  0.9590  34.126  1.4368 32.393  1.4803 1.732307       2.062882  
1 1 1 9  4  30 o 68.713  0.9201 47.277  1.2428  47.227  1.6149  47.351  1.9463  68.678  1.1757 68.748  1.4155 -0.7031250E-01 1.840112  
1 1 1 9  4  31 o 40.107  1.3296 15.928  0.9463  15.683  1.1033  16.608  1.8409  39.564  1.3943 40.650  2.2644 -1.085854      2.659244  
1 1 1 9  4  32 o 45.161  0.8737 20.277  0.7794  21.378  1.2138  19.504  1.0168  46.192  1.3139 44.131  1.1520 2.061138       1.747417  
1 1 1 9  4  33 o 46.949  0.8370 22.016  0.7616  22.382  1.2457  21.797  0.9624  47.248  1.3183 46.651  1.0315 0.5971489      1.673902  
1 1 1 9  4  34 o 29.135  1.2304 8.5071  0.7149  9.4695  1.0399  7.6449  0.9844  30.696  1.6939 27.573  1.7850 3.123030       2.460776  
1 1 1 9  4  35 o 76.035  0.8006 57.961  1.2036  57.991  1.8467  57.938  1.5869  76.037  1.2144 76.032  1.0436 0.4951477E-02  1.601145  
1 1 1 9  4  36 o 7.2864  2.2051 0.0156  0.5605  -0.1512 0.9168  0.1152  0.7083  7.4509  3.2548 7.1219  2.9758 0.3289189      4.410128  
1 1 1 9  4  37 o 20.826  1.6832 4.4557  0.6651  4.3282  1.1263  4.5240  0.8242  20.527  2.7436 21.125  1.9508 -0.5981236     3.366407  
1 1 1 9  4  38 o 8.8071  2.3576 0.5503  0.6156  -0.2799 1.0163  1.0316  0.7738  7.5487  3.3519 10.066  3.3163 -2.516770      4.715250  
1 1 1 9  4  39 o 27.593  1.1651 8.0003  0.6146  6.7386  0.9793  8.8203  0.7895  25.657  1.9085 29.528  1.3369 -3.870832      2.330121  
1 1 1 9  4  40 o 10.814  2.3621 1.2906  0.5548  1.2822  0.8855  1.2960  0.7118  10.824  3.5476 10.805  3.1197 0.1930809E-01  4.724141  
1 1 1 9  4  41 o 8.8190  2.2214 0.7441  0.5345  0.0997  0.8517  1.1629  0.6866  7.4210  3.1878 10.217  3.0945 -2.795887      4.442720  
1 1 1 9  4  42 o 28.487  1.1369 8.4314  0.6296  8.2516  1.0097  8.5457  0.8052  28.118  1.7955 28.855  1.3953 -0.7367458     2.273892  
1 1 1 9  4  43 o 13.600  2.1670 2.2038  0.5635  2.0928  0.9123  2.2722  0.7165  13.045  3.4453 14.155  2.6294 -1.109973      4.334052  
1 1 1 9  4  44 o 22.617  1.4711 5.5109  0.6601  5.7873  1.0076  5.3031  0.8736  23.019  2.1887 22.216  1.9662 0.8021545      2.942179  
1 1 1 9  4  45 o 16.355  2.8920 3.9082  0.8815  4.0434  1.7927  3.8650  1.0124  14.786  5.0477 17.924  2.8241 -3.137923      5.784026  
1 1 1 9  4  46 o 21.665  1.5688 5.4565  0.6634  4.7473  0.9988  6.0161  0.8873  20.021  2.4945 23.309  1.9033 -3.287773      3.137667  
1 1 1 9  4  47 o 10.513  2.4472 1.6675  0.5844  1.8124  0.9724  1.5855  0.7313  10.527  3.7068 10.500  3.1962 0.2650452E-01  4.894486  
1 1 1 9  5  0  o 165.262 1.5794 273.205 5.2194  273.205 5.2194  273.205 5.2194  165.262 1.5794 165.262 1.5794 0.000000       0.000000  
1 1 1 9  5  1  o 338.640 1.8925 1147.13 12.817  1147.90 18.145  1146.37 18.108  338.753 2.6781 338.528 2.6746 0.2243347      3.784933  
1 1 1 9  5  2  o 232.019 1.3135 538.312 6.0941  533.873 8.5178  542.967 8.7224  231.039 1.8434 232.998 1.8718 -1.958969      2.627085  
1 1 1 9  5  3  o 238.989 1.3508 571.210 6.4561  568.244 9.0600  574.270 9.2022  238.359 1.9005 239.619 1.9202 -1.260071      2.701655  
1 1 1 9  5  4  o 378.081 2.1098 1430.05 15.953  1430.09 22.548  1430.02 22.575  378.086 2.9819 378.076 2.9854 0.9521484E-02  4.219537  
1 1 1 9  5  5  o 170.713 0.9885 291.306 3.3731  295.722 4.8658  287.221 4.6802  171.957 1.4148 169.468 1.3809 2.489090       1.976994  
1 1 1 9  5  6  o 129.638 0.8333 168.378 2.1560  174.107 2.9866  162.143 3.1157  131.945 1.1318 127.330 1.2235 4.615074       1.666655  
1 1 1 9  5  7  o 198.611 1.4723 394.091 5.7085  396.671 9.1393  392.441 7.3097  199.138 2.2947 198.083 1.8451 1.054779       2.944521  
1 1 1 9  5  8  o 286.353 2.2823 820.366 13.069  825.638 18.660  815.290 18.310  287.255 3.2479 285.451 3.2071 1.803741       4.564510  
1 1 1 9  5  9  o 257.913 2.3918 0.0000  0.0000  ?       ?       665.411 12.337  ?       ?      257.913 2.3918 ?              ?         
1 1 1 9  5  10 o 311.218 1.8051 969.588 10.887  971.540 13.793  966.364 17.730  311.649 2.2130 310.787 2.8524 0.8617859      3.610165  
1 1 1 9  5  11 o 180.763 1.3512 327.870 4.8122  333.083 6.3126  320.637 7.4355  182.488 1.7296 179.038 2.0765 3.449661       2.702478  
1 1 1 9  5  12 o 170.102 1.2217 289.619 3.9065  290.022 4.7716  288.798 6.8031  170.288 1.4010 169.916 2.0019 0.3724670      2.443466  
1 1 1 9  5  13 o 385.723 2.7754 1493.13 21.085  1509.25 27.602  1470.54 32.672  388.276 3.5545 383.171 4.2634 5.104279       5.550745  
1 1 1 9  5  14 o 229.625 2.1683 525.070 8.4769  522.619 9.6980  533.007 17.451  228.554 2.1216 230.695 3.7822 -2.141129      4.336574  
1 1 1 9  5  15 o 209.099 1.3039 437.798 5.4018  440.435 7.1775  434.354 8.2036  209.832 1.7103 208.367 1.9685 1.464417       2.607724  
1 1 1 9  5  16 o 241.372 1.4272 583.003 6.6714  583.344 8.4410  582.434 10.890  241.481 1.7477 241.264 2.2568 0.2177124      2.854422  
1 1 1 9  5  17 o 159.924 0.9986 255.421 3.0794  254.303 3.8671  257.360 5.0910  159.452 1.2126 160.395 1.5870 -0.9434204     1.997272  
1 1 1 9  5  18 o 72.365  0.6486 52.016  0.8993  51.152  1.1169  53.609  1.5166  71.517  0.7809 73.212  1.0358 -1.694557      1.297146  
1 1 1 9  5  19 o 102.100 0.7391 103.854 1.4503  102.797 1.8108  105.746 2.4223  101.381 0.8931 102.819 1.1779 -1.437759      1.478205  
1 1 1 9  5  20 o 167.755 1.0468 280.891 3.3832  279.063 4.2418  284.087 5.6089  167.018 1.2699 168.491 1.6644 -1.472549      2.093534  
1 1 1 9  5  21 o 201.479 1.4534 404.851 5.4839  411.049 9.6616  401.905 6.6607  202.566 2.3848 200.391 1.6619 2.175934       2.906770  
1 1 1 9  5  22 o 173.648 1.1223 301.681 3.8593  302.610 5.8907  300.983 5.1084  173.871 1.6940 173.424 1.4728 0.4472809      2.244700  
1 1 1 9  5  23 o 125.276 0.8158 156.980 2.0437  159.167 2.9258  154.897 2.8558  126.127 1.1599 124.424 1.1476 1.702835       1.631654  
1 1 1 9  5  24 o 153.473 0.9481 235.753 2.9101  237.018 4.1339  234.509 4.0973  153.882 1.3432 153.065 1.3384 0.8161774      1.896193  
1 1 1 9  5  25 o 78.429  0.6667 61.532  1.0457  62.218  1.4923  60.871  1.4656  78.858  0.9462 78.000  0.9395 0.8574982      1.333394  
1 1 1 9  5  26 o 49.031  0.6438 24.084  0.6256  23.815  0.9480  24.292  0.8326  48.786  0.9716 49.276  0.8448 -0.4895554     1.287546  
1 1 1 9  5  27 o 55.176  0.6833 30.530  0.7316  30.182  1.1852  30.744  0.9299  54.917  1.0791 55.434  0.8387 -0.5175972     1.366699  
1 1 1 9  5  28 o 45.073  0.7381 20.313  0.6454  20.416  1.0504  20.251  0.8179  45.160  1.1630 44.986  0.9091 0.1734848      1.476116  
1 1 1 9  5  29 o 65.721  0.8207 43.724  1.0316  41.529  1.7105  44.979  1.2932  64.400  1.3280 67.043  0.9645 -2.643356      1.641301  
1 1 1 9  5  30 o 77.076  0.8889 0.0000  0.0000  ?       ?       59.452  1.3702  ?       ?      77.076  0.8889 ?              ?         
1 1 1 9  5  31 o 22.861  1.6050 4.9396  0.7107  7.0531  1.1754  3.7213  0.8924  26.487  2.2188 19.235  2.3198 7.252354       3.210011  
1 1 1 9  5  32 o 96.029  0.8200 91.931  1.5482  94.635  2.4387  90.105  2.0038  97.194  1.2546 94.864  1.0561 2.330276       1.639934  
1 1 1 9  5  33 o 100.482 0.8908 101.201 1.7898  101.644 2.5626  100.780 2.5009  100.694 1.2725 100.270 1.2471 0.4238510      1.781672  
1 1 1 9  5  34 o 24.683  1.4058 6.1233  0.6931  6.3731  1.0127  5.9032  0.9505  25.153  2.0131 24.212  1.9629 0.9406490      2.811671  
1 1 1 9  5  35 o 45.169  0.8945 20.359  0.7961  21.101  1.2469  19.849  1.0345  45.849  1.3598 44.490  1.1626 1.358974       1.789034  
1 1 1 9  5  36 o 41.003  0.9035 17.093  0.7174  16.044  1.1507  17.760  0.9176  39.936  1.4407 42.070  1.0906 -2.134052      1.806909  
1 1 1 9  5  37 o 17.860  1.9256 3.3950  0.5993  3.1612  1.1046  3.4926  0.7135  17.161  3.3373 18.559  1.9221 -1.398449      3.851288  
1 1 1 9  5  38 o 38.676  1.0720 14.855  0.7923  16.003  1.3563  14.261  0.9762  39.735  1.7067 37.617  1.2975 2.118137       2.143908  
1 1 1 9  5  39 o 8.0360  2.0288 0.3343  0.5264  -1.0351 0.8498  1.1867  0.6705  5.6397  2.6953 10.432  3.0331 -4.792588      4.057608  
1 1 1 9  5  40 o 48.635  0.8400 24.138  0.7961  22.987  1.2608  24.902  1.0265  47.592  1.3246 49.678  1.0332 -2.085808      1.679929  
1 1 1 9  5  41 o 6.6932  2.0872 -0.0824 0.5372  -0.1709 0.8583  -0.0253 0.6888  6.9004  3.0710 6.4861  2.8273 0.4142909      4.174336  
1 1 1 9  5  42 o 14.807  1.9949 2.4448  0.5583  2.7789  0.8997  2.2356  0.7119  15.512  3.0072 14.102  2.6222 1.409713       3.989879  
1 1 1 9  5  43 o 26.166  1.2426 7.2173  0.6264  7.0865  1.0262  7.2950  0.7908  25.800  1.9888 26.532  1.4903 -0.7321434     2.485236  
1 1 1 9  5  44 o 18.044  1.7804 3.5784  0.6350  4.2140  0.9945  3.1409  0.8252  19.324  2.5733 16.764  2.4611 2.559319       3.560730  
1 1 1 9  5  45 o 9.4773  2.6950 1.1522  0.7184  0.9765  1.6267  1.1948  0.8008  9.4339  4.2124 9.5208  3.3627 -0.8689499E-01 5.390012  
1 1 1 9  5  46 o 14.947  2.0872 2.8801  0.5891  2.7065  0.9597  2.9851  0.7461  13.889  3.4630 16.005  2.3310 -2.116220      4.174453  
1 1 1 9  5  47 o 7.7748  2.2756 0.7705  0.5734  0.6379  0.9555  0.8451  0.7168  7.6117  3.3239 7.9378  3.1088 -0.3261204     4.551153  
1 1 1 9  6  0  o 250.330 1.9994 626.830 10.009  626.830 10.009  626.830 10.009  250.330 1.9994 250.330 1.9994 0.000000       0.000000  
1 1 1 9  6  1  o 135.915 0.8077 184.722 2.1955  185.937 3.1304  183.545 3.0799  136.355 1.1479 135.475 1.1367 0.8797455      1.615477  
1 1 1 9  6  2  o 64.884  0.4933 42.089  0.6400  42.596  0.9164  41.606  0.8943  65.265  0.7020 64.502  0.6932 0.7629318      0.9866062 
1 1 1 9  6  3  o 186.942 1.0732 349.507 4.0123  348.629 5.6515  350.399 5.6973  186.706 1.5135 187.179 1.5219 -0.4732361     2.146338  
1 1 1 9  6  4  o 89.711  0.7337 80.333  1.3151  85.389  1.9043  75.725  1.8183  92.404  1.0305 87.018  1.0448 5.386002       1.467435  
1 1 1 9  6  5  o 122.801 1.4884 0.0000  0.0000  ?       ?       150.818 3.6556  ?       ?      122.801 1.4884 ?              ?         
1 1 1 9  6  6  o 158.531 1.8648 251.369 5.9125  251.369 5.9125  ?       ?       158.531 1.8648 ?       ?      ?              ?         
1 1 1 9  6  7  o 257.413 1.7765 663.858 8.6372  665.933 10.605  659.769 14.886  258.026 2.0550 256.799 2.8983 1.226868       3.552921  
1 1 1 9  6  8  o 142.407 1.1233 203.135 3.1299  204.333 4.0351  201.325 4.9594  142.937 1.4115 141.876 1.7478 1.060516       2.246558  
1 1 1 9  6  9  o 187.887 1.1681 353.997 4.3648  362.568 5.9091  343.706 6.4751  190.398 1.5518 185.376 1.7465 5.022263       2.336292  
1 1 1 9  6  10 o 210.814 1.4762 444.948 5.8591  445.736 7.1684  443.364 10.170  211.105 1.6978 210.523 2.4153 0.5820160      2.952338  
1 1 1 9  6  11 o 167.471 1.2676 281.074 4.1676  283.434 5.4123  277.635 6.5323  168.340 1.6076 166.602 1.9604 1.738251       2.535268  
1 1 1 9  6  12 o 139.970 1.0396 196.445 2.7429  197.437 3.3623  194.470 4.7423  140.504 1.1965 139.436 1.7005 1.067825       2.079297  
1 1 1 9  6  13 o 199.275 1.1925 397.788 4.6076  399.563 5.8463  394.879 7.4859  199.870 1.4625 198.681 1.8839 1.188705       2.384975  
1 1 1 9  6  14 o 255.505 1.7877 653.056 8.5832  652.616 10.475  653.956 14.973  255.405 2.0507 255.606 2.9289 -0.2008972     3.575437  
1 1 1 9  6  15 o 273.676 1.6134 746.897 8.4776  740.504 10.575  758.394 14.181  272.065 1.9435 275.287 2.5758 -3.222809      3.226724  
1 1 1 9  6  16 o 77.876  0.8002 60.836  1.2167  61.504  1.5645  59.814  1.9355  78.420  0.9975 77.332  1.2514 1.088081       1.600341  
1 1 1 9  6  17 o 76.048  0.8124 58.626  1.2157  63.382  1.6238  52.560  1.8338  79.607  1.0199 72.489  1.2649 7.117516       1.624831  
1 1 1 9  6  18 o 30.643  0.8666 9.3194  0.5244  8.9576  0.6835  9.8374  0.8177  29.926  1.1420 31.360  1.3038 -1.434057      1.733224  
1 1 1 9  6  19 o 79.360  0.6666 62.657  1.0179  61.786  1.2716  64.209  1.6982  78.598  0.8089 80.121  1.0597 -1.522469      1.333196  
1 1 1 9  6  20 o 266.407 1.5717 711.083 8.1171  712.348 10.289  709.000 13.208  266.764 1.9286 266.049 2.4823 0.7152100      3.143413  
1 1 1 9  6  21 o 53.718  0.7155 28.973  0.7654  30.397  1.0526  27.374  1.1151  55.125  0.9547 52.311  1.0659 2.814445       1.430935  
1 1 1 9  6  22 o 236.928 1.6710 563.883 7.5122  557.934 12.810  567.002 9.2744  235.898 2.7151 237.958 1.9488 -2.059967      3.342085  
1 1 1 9  6  23 o 80.322  0.6730 64.620  1.0497  64.216  1.6994  64.869  1.3348  80.115  1.0606 80.529  0.8288 -0.4141769     1.346009  
1 1 1 9  6  24 o 61.999  0.6528 38.571  0.7858  37.978  1.2697  38.939  1.0003  61.608  1.0304 62.390  0.8017 -0.7820168     1.305547  
1 1 1 9  6  25 o 115.966 0.8033 135.046 1.8182  132.444 2.8935  136.745 2.3373  115.030 1.2577 116.903 0.9997 -1.873123      1.606612  
1 1 1 9  6  26 o 69.764  0.6734 48.958  0.9162  47.498  1.4569  49.913  1.1784  68.894  1.0574 70.634  0.8342 -1.739410      1.346808  
1 1 1 9  6  27 o 67.237  0.6838 45.450  0.8939  44.319  1.4351  46.167  1.1426  66.545  1.0783 67.929  0.8410 -1.384834      1.367500  
1 1 1 9  6  28 o 37.094  0.8702 13.794  0.6373  13.663  0.9807  13.889  0.8384  36.938  1.3276 37.250  1.1253 -0.3118210     1.740337  
1 1 1 9  6  29 o 66.413  0.8264 44.078  1.0368  44.390  1.7919  43.921  1.2712  66.578  1.3457 66.248  0.9595 0.3296432      1.652736  
1 1 1 9  6  30 o 105.450 0.7986 111.152 1.6264  111.995 2.6786  110.660 2.0468  105.750 1.2665 105.149 0.9733 0.6005325      1.597263  
1 1 1 9  6  31 o 32.801  1.1570 10.783  0.7092  10.819  1.2507  10.766  0.8610  32.823  1.9052 32.778  1.3134 0.4441071E-01  2.314019  
1 1 1 9  6  32 o 34.982  0.9616 11.833  0.6493  13.891  1.1027  10.741  0.8032  37.221  1.4814 32.743  1.2265 4.477604       1.923236  
1 1 1 9  6  33 o 20.826  1.5974 4.3557  0.6641  4.6558  0.9757  4.0967  0.9064  21.491  2.2701 20.161  2.2478 1.330221       3.194715  
1 1 1 9  6  34 o 26.649  1.2244 7.0430  0.6431  7.7088  1.0157  6.5975  0.8309  27.676  1.8349 25.621  1.6215 2.054380       2.448720  
1 1 1 9  6  35 o 23.347  1.4410 5.5052  0.6705  5.4261  0.9860  5.5732  0.9146  23.182  2.1267 23.513  1.9449 -0.3307438     2.881943  
1 1 1 9  6  36 o 38.003  1.0296 14.562  0.7810  13.742  1.1156  15.351  1.0938  36.942  1.5100 39.063  1.4001 -2.120838      2.059184  
1 1 1 9  6  37 o 28.283  1.1297 7.9664  0.6181  8.5244  1.0269  7.6493  0.7741  29.017  1.7695 27.550  1.4049 1.467010       2.259407  
1 1 1 9  6  38 o 6.7117  2.1212 -0.4041 0.6137  -1.5117 1.0584  0.1570  0.7533  6.0761  2.9287 7.3473  3.0694 -1.271214      4.242481  
1 1 1 9  6  39 o 33.085  1.0126 10.940  0.6506  11.830  1.0722  10.421  0.8186  34.082  1.5730 32.088  1.2755 1.993927       2.025175  
1 1 1 9  6  40 o 20.010  1.5240 4.3857  0.5726  3.3264  0.9078  5.0857  0.7379  17.735  2.5593 22.285  1.6556 -4.549820      3.048097  
1 1 1 9  6  41 o 12.875  2.1464 1.8117  0.5343  2.2513  0.8643  1.5398  0.6797  14.064  3.1516 11.686  2.9147 2.378126       4.292781  
1 1 1 9  6  42 o 12.821  2.2055 1.8800  0.5546  2.4108  0.8805  1.5308  0.7141  14.267  3.1690 11.375  3.0681 2.891617       4.410929  
1 1 1 9  6  43 o 10.310  2.3610 1.2735  0.5436  1.3998  0.8883  1.1979  0.6873  10.621  3.5533 9.9987  3.1098 0.6218128      4.721928  
1 1 1 9  6  44 o 23.165  1.6332 5.9226  0.7045  5.9652  1.2365  5.9021  0.8572  22.804  2.7112 23.525  1.8219 -0.7215748     3.266459  
1 1 1 9  6  45 o 8.2765  2.4680 0.6463  0.6641  0.8248  1.1664  0.5608  0.8077  8.8117  3.7561 7.7414  3.2026 1.070350       4.936029  
1 1 1 9  6  46 o 9.0342  2.2928 1.1335  0.5662  0.5675  0.9297  1.4673  0.7139  7.7175  3.3233 10.351  3.1596 -2.633540      4.585511  
1 1 1 9  7  0  o 18.370  0.9646 3.4024  0.3523  3.4024  0.3523  3.4024  0.3523  18.370  0.9646 18.370  0.9646 0.000000       0.000000  
1 1 1 9  7  1  o 118.281 0.9379 139.752 2.1783  139.062 2.8206  140.772 3.4290  117.920 1.1960 118.641 1.4451 -0.7208633     1.875808  
1 1 1 9  7  2  o 442.255 3.1779 1959.35 27.592  1950.47 43.327  1965.41 35.788  441.367 4.9083 443.143 4.0380 -1.776062      6.355837  
1 1 1 9  7  3  o 309.081 2.2454 954.459 13.552  962.052 21.688  949.596 17.358  310.070 3.4973 308.091 2.8170 1.979004       4.490746  
1 1 1 9  7  4  o 17.053  0.9452 2.7655  0.2588  2.6751  0.2875  3.1515  0.5942  16.355  0.8790 17.751  1.6737 -1.395782      1.890476  
1 1 1 9  7  5  o 243.206 1.7616 593.980 8.4789  608.626 11.286  575.000 12.847  246.668 2.2876 239.744 2.6794 6.923767       3.523130  
1 1 1 9  7  6  o 238.285 1.7375 568.376 8.1053  569.891 10.452  566.090 12.838  238.692 2.1894 237.878 2.6984 0.8139648      3.474922  
1 1 1 9  7  7  o 83.536  1.0519 69.788  1.7575  69.788  1.7575  ?       ?       83.536  1.0519 ?       ?      ?              ?         
1 1 1 9  7  8  o 118.310 0.9018 139.468 1.9671  138.659 2.3582  141.321 3.5666  117.750 1.0013 118.870 1.5002 -1.120468      1.803699  
1 1 1 9  7  9  o 413.703 2.8197 1715.82 22.059  1721.24 27.119  1705.23 37.923  414.738 3.2694 412.668 4.5949 2.070465       5.639355  
1 1 1 9  7  10 o 254.588 1.6926 652.680 7.8970  659.206 9.4616  637.696 14.337  256.720 1.8428 252.456 2.8396 4.263565       3.385112  
1 1 1 9  7  11 o 74.256  0.6142 55.087  0.8613  54.974  1.0559  55.312  1.4886  74.143  0.7121 74.369  1.0009 -0.2261124     1.228325  
1 1 1 9  7  12 o 77.820  0.8236 60.274  1.2308  59.535  1.5343  61.608  2.0614  77.155  0.9943 78.484  1.3132 -1.329430      1.647171  
1 1 1 9  7  13 o 220.373 1.3186 482.809 5.5438  475.946 6.8526  495.807 9.4313  218.133 1.5707 222.613 2.1183 -4.480469      2.637142  
1 1 1 9  7  14 o 138.924 1.0523 194.800 2.7800  198.877 3.4542  187.304 4.6841  141.012 1.2248 136.837 1.7116 4.175186       2.104648  
1 1 1 9  7  15 o 98.146  0.8630 96.041  1.5639  95.562  1.8775  97.128  2.8264  97.750  0.9604 98.541  1.4341 -0.7906570     1.726007  
1 1 1 9  7  16 o 237.232 1.4053 563.577 6.4611  565.003 8.1877  561.222 10.519  237.647 1.7227 236.818 2.2208 0.8298492      2.810646  
1 1 1 9  7  17 o 50.738  0.8308 26.638  0.8115  30.165  1.0617  21.684  1.2585  54.918  0.9666 46.559  1.3515 8.359379       1.661605  
1 1 1 9  7  18 o 33.142  0.7929 11.106  0.5024  11.411  0.6293  10.570  0.8343  33.777  0.9315 32.506  1.2833 1.270382       1.585723  
1 1 1 9  7  19 o 88.007  0.6296 76.721  1.0902  73.552  1.4069  81.484  1.7246  85.756  0.8203 90.258  0.9554 -4.502853      1.259240  
1 1 1 9  7  20 o 145.161 0.9647 210.791 2.7743  211.153 4.2258  210.517 3.6778  145.265 1.4545 145.057 1.2677 0.2079773      1.929434  
1 1 1 9  7  21 o 71.056  0.7178 50.508  1.0199  50.428  1.4555  50.585  1.4296  71.000  1.0250 71.111  1.0052 -0.1109085     1.435642  
1 1 1 9  7  22 o 153.148 1.0988 234.730 3.3650  236.092 4.8150  233.430 4.7045  153.581 1.5676 152.715 1.5403 0.8659973      2.197663  
1 1 1 9  7  23 o 131.905 0.8683 174.033 2.2194  174.460 3.6203  173.776 2.8091  132.023 1.3711 131.788 1.0658 0.2352295      1.736585  
1 1 1 9  7  24 o 83.216  0.6848 69.080  1.1019  70.090  1.8125  68.487  1.3877  83.692  1.0829 82.740  0.8386 0.9517593      1.369607  
1 1 1 9  7  25 f 30.411  0.8766 9.2898  0.5127  9.1369  0.8476  9.3781  0.6438  30.209  1.4029 30.613  1.0516 -0.4042530     1.753289  
1 1 1 9  7  26 o 83.858  0.7025 70.128  1.1381  71.278  1.8770  69.460  1.4312  84.393  1.1120 83.323  0.8588 1.070175       1.405051  
1 1 1 9  7  27 o 22.922  1.1355 5.2295  0.5040  5.4036  0.8296  5.1277  0.6345  23.217  1.7866 22.627  1.4020 0.5896854      2.271031  
1 1 1 9  7  28 o 39.062  0.9404 14.673  0.6919  17.065  1.2404  13.592  0.8336  41.275  1.5026 36.849  1.1311 4.425430       1.880758  
1 1 1 9  7  29 o 24.160  1.2830 5.1837  0.5731  7.7509  1.0987  4.2239  0.6718  27.793  1.9766 20.528  1.6362 7.264664       2.565918  
1 1 1 9  7  30 o 64.502  0.7306 41.538  0.9082  42.050  1.5048  41.244  1.1391  64.806  1.1610 64.198  0.8872 0.6074066      1.461162  
1 1 1 9  7  31 o 33.653  1.1621 11.661  0.7259  10.528  1.2597  12.224  0.8882  32.375  1.9455 34.930  1.2714 -2.555161      2.324128  
1 1 1 9  7  32 o 108.140 0.9113 117.136 1.9694  118.980 2.8493  115.449 2.7252  108.951 1.3076 107.329 1.2695 1.621872       1.822520  
1 1 1 9  7  33 o 59.919  0.8001 35.917  0.9462  36.349  1.4660  35.609  1.2387  60.218  1.2173 59.621  1.0388 0.5970230      1.600261  
1 1 1 9  7  34 o 23.178  1.3298 5.3329  0.5932  5.6911  0.9976  5.1370  0.7378  23.751  2.1001 22.604  1.6319 1.146605       2.659622  
1 1 1 9  7  35 o 13.145  2.1822 1.7234  0.5582  2.4689  0.9101  1.2736  0.7068  15.284  3.0852 11.006  3.0870 4.278681       4.364408  
1 1 1 9  7  36 o 39.667  0.9413 15.833  0.7382  15.782  1.1317  15.870  0.9739  39.594  1.4291 39.740  1.2253 -0.1455269     1.882522  
1 1 1 9  7  37 o 34.735  1.0599 12.176  0.7360  12.262  1.0584  12.096  1.0242  34.849  1.5185 34.621  1.4792 0.2286873      2.119862  
1 1 1 9  7  38 o 19.556  1.9972 4.0079  0.7479  5.1078  1.1053  3.0790  1.0157  22.235  2.4855 16.876  3.1268 5.358774       3.994338  
1 1 1 9  7  39 o 7.8094  2.2076 0.1905  0.5350  0.8859  0.8658  -0.2390 0.6805  9.5750  3.4850 6.0438  2.7109 3.531212       4.415247  
1 1 1 9  7  40 o 9.9095  2.1157 1.0757  0.5299  0.0756  0.8488  1.7146  0.6784  7.3803  3.1767 12.439  2.7953 -5.058272      4.231430  
1 1 1 9  7  41 o 13.614  2.0917 1.9993  0.5442  2.6432  0.8865  1.6099  0.6895  15.309  3.0024 11.918  2.9130 3.390883       4.183322  
1 1 1 9  7  42 o 7.6373  2.1596 0.4385  0.5237  -0.0934 0.8616  0.7502  0.6595  6.8606  3.0645 8.4139  3.0437 -1.553274      4.319178  
1 1 1 9  7  43 o 8.3046  2.2787 0.7002  0.5457  0.4538  0.8843  0.8518  0.6935  7.9245  3.3190 8.6847  3.1232 -0.7602396     4.557435  
1 1 1 9  7  44 o 10.714  2.4617 1.0363  0.6457  2.8632  1.1479  0.1907  0.7809  14.459  3.8856 6.9677  3.0236 7.491690       4.923432  
1 1 1 9  7  45 o 6.9667  2.2188 -0.5244 0.6356  1.0442  1.1144  -1.2806 0.7738  9.2132  3.7798 4.7202  2.3249 4.492993       4.437577  
1 1 1 9  7  46 o 7.2962  2.2216 0.4501  0.5727  0.5209  0.9377  0.4080  0.7232  7.6121  3.3083 6.9802  2.9659 0.6318264      4.443175  
1 1 1 9  8  0  o 383.785 6.0508 1475.47 46.418  1475.47 46.418  1475.47 46.418  383.785 6.0508 383.785 6.0508 0.000000       0.000000  
1 1 1 9  8  1  o 250.141 2.7983 625.972 13.999  625.972 13.999  ?       ?       250.141 2.7983 ?       ?      ?              ?         
1 1 1 9  8  2  o 213.341 3.3869 455.430 14.451  455.430 14.451  ?       ?       213.341 3.3869 ?       ?      ?              ?         
1 1 1 9  8  3  f 261.498 2.9584 683.775 15.460  701.654 22.403  667.517 21.363  264.756 4.2308 258.241 4.1362 6.514984       5.916751  
1 1 1 9  8  5  o 85.503  0.8409 73.114  1.4379  73.054  2.0274  73.173  2.0397  85.468  1.1860 85.538  1.1923 -0.6963348E-01 1.681745  
1 1 1 9  8  6  o 92.013  0.8790 84.645  1.6170  85.624  2.3224  83.723  2.2528  92.529  1.2549 91.496  1.2311 1.032784       1.757978  
1 1 1 9  8  7  o 324.035 2.1409 1054.71 12.665  1060.77 15.115  1040.43 23.204  325.641 2.3208 322.429 3.5983 3.211945       4.281787  
1 1 1 9  8  8  o 64.534  0.9136 41.648  1.1792  41.648  1.1792  ?       ?       64.534  0.9136 ?       ?      ?              ?         
1 1 1 9  8  9  o 198.326 1.3229 393.028 5.2434  403.038 7.5988  383.930 7.2443  200.733 1.8928 195.918 1.8488 4.815002       2.645880  
1 1 1 9  8  10 o 252.063 1.4846 633.926 7.1936  629.660 8.9913  641.514 11.991  250.899 1.7918 253.226 2.3677 -2.327164      2.969234  
1 1 1 9  8  11 o 94.384  0.6805 89.399  1.2312  90.186  1.5392  88.001  2.0514  94.964  0.8104 93.804  1.0935 1.159676       1.361030  
1 1 1 9  8  12 o 326.671 1.8959 1068.81 12.006  1071.47 15.220  1064.44 19.532  327.240 2.3255 326.102 2.9948 1.137695       3.791704  
1 1 1 9  8  13 o 170.556 1.3335 287.988 4.3618  280.689 5.4120  301.516 7.3680  167.514 1.6154 173.599 2.1221 -6.085388      2.667025  
1 1 1 9  8  14 o 224.851 1.5892 507.149 6.7451  509.756 8.2806  502.010 11.628  225.734 1.8341 223.969 2.5959 1.765244       3.178477  
1 1 1 9  8  15 o 78.296  0.7812 60.066  1.0338  59.016  1.1753  63.653  2.1735  76.819  0.7650 79.773  1.3623 -2.954033      1.562394  
1 1 1 9  8  16 o 187.084 1.1428 348.748 4.0970  345.315 5.0967  355.017 6.8876  185.799 1.3716 188.370 1.8282 -2.570267      2.285518  
1 1 1 9  8  17 o 142.431 0.8779 202.922 2.5008  203.214 3.5452  202.633 3.5283  142.533 1.2436 142.329 1.2395 0.2039490      1.755843  
1 1 1 9  8  18 o 46.109  0.6342 21.203  0.5835  19.313  0.8039  23.309  0.8484  43.943  0.9147 48.275  0.8787 -4.332470      1.268333  
1 1 1 9  8  19 o 33.245  0.7477 11.066  0.4967  10.703  0.7099  11.414  0.6951  32.710  1.0852 33.780  1.0289 -1.069584      1.495393  
1 1 1 9  8  20 o 135.337 0.9133 183.558 2.4628  187.005 3.3588  179.549 3.6219  136.717 1.2284 133.956 1.3519 2.760269       1.826599  
1 1 1 9  8  21 o 50.240  0.6382 25.250  0.6410  25.159  0.9202  25.336  0.8934  50.152  0.9174 50.328  0.8876 -0.1763992     1.276496  
1 1 1 9  8  22 o 51.326  0.7817 26.349  0.8005  23.960  1.1175  28.867  1.1474  48.936  1.1418 53.715  1.0680 -4.779575      1.563415  
1 1 1 9  8  23 o 89.532  0.7889 80.212  1.4125  81.626  2.0031  78.813  1.9921  90.318  1.1089 88.747  1.1224 1.570709       1.577805  
1 1 1 9  8  24 o 25.192  0.9812 6.2676  0.4824  6.7350  0.7840  5.9828  0.6120  25.935  1.5115 24.449  1.2516 1.486118       1.962460  
1 1 1 9  8  25 o 42.901  0.7317 18.503  0.6090  18.057  0.9837  18.781  0.7754  42.475  1.1580 43.326  0.8948 -0.8507690     1.463438  
1 1 1 9  8  26 o 55.885  0.6905 31.082  0.7444  31.888  1.2347  30.621  0.9331  56.447  1.0936 55.323  0.8433 1.124020       1.381017  
1 1 1 9  8  27 o 126.967 0.9029 161.789 2.2816  157.305 3.3711  165.579 3.0993  125.331 1.3449 128.603 1.2050 -3.272217      1.805748  
1 1 1 9  8  28 o 115.073 0.9671 133.148 2.1196  130.821 3.5791  134.405 2.6306  114.270 1.5661 115.876 1.1351 -1.605972      1.934157  
1 1 1 9  8  29 o 84.721  0.7340 71.046  1.1909  74.601  2.0193  69.150  1.4747  86.316  1.1697 83.126  0.8870 3.190239       1.467995  
1 1 1 9  8  30 o 41.025  0.9550 16.652  0.7003  17.331  1.3465  16.400  0.8199  41.575  1.6194 40.475  1.0129 1.099491       1.910083  
1 1 1 9  8  31 o 72.066  0.9335 51.642  1.3121  53.786  2.1230  50.317  1.6689  73.253  1.4491 70.879  1.1773 2.373787       1.867078  
1 1 1 9  8  32 o 61.769  0.8406 38.241  1.0376  38.060  1.4954  38.410  1.4409  61.625  1.2133 61.913  1.1637 -0.2882156     1.681113  
1 1 1 9  8  33 o 9.4596  2.3120 0.8030  0.5703  0.0907  0.9352  1.2246  0.7195  8.0643  3.3970 10.855  3.1373 -2.790603      4.624085  
1 1 1 9  8  34 o 14.823  2.2643 2.0391  0.6055  3.1692  1.1551  1.6109  0.7110  17.304  3.4599 12.342  2.9221 4.962439       4.528684  
1 1 1 9  8  35 o 43.263  0.8730 18.884  0.7338  18.397  1.1797  19.191  0.9371  42.785  1.3787 43.742  1.0712 -0.9571342     1.745909  
1 1 1 9  8  36 o 30.427  1.0989 9.5416  0.6440  8.4974  1.0294  10.213  0.8255  28.990  1.7755 31.864  1.2954 -2.874432      2.197807  
1 1 1 9  8  37 o 10.733  2.1478 0.8503  0.5509  2.3622  0.9175  -0.0021 0.6890  14.775  3.1955 6.6916  2.8706 8.083129       4.295519  
1 1 1 9  8  38 o 21.765  1.6463 4.8007  0.7062  5.4333  1.1193  4.3823  0.9103  22.898  2.4441 20.632  2.2061 2.266682       3.292505  
1 1 1 9  8  39 o 35.238  1.1688 12.794  0.8115  13.389  1.0757  12.008  1.2362  36.271  1.4828 34.205  1.8071 2.066158       2.337582  
1 1 1 9  8  40 o 7.5542  2.2500 0.1617  0.5880  0.4567  0.8438  -0.1167 0.8198  8.2405  3.3224 6.8679  3.0350 1.372567       4.499936  
1 1 1 9  8  41 o 9.4517  2.2536 0.7858  0.5320  1.6694  0.8621  0.2425  0.6760  11.881  3.4342 7.0221  2.9189 4.859062       4.507121  
1 1 1 9  8  42 o 9.6674  2.1983 1.1056  0.5352  0.3488  0.8680  1.5699  0.6798  7.7766  3.2741 11.558  2.9345 -3.781569      4.396688  
1 1 1 9  8  43 o 8.1940  2.3277 0.6103  0.5782  0.8052  0.8827  0.4639  0.7653  8.7515  3.4440 7.6365  3.1325 1.114991       4.655498  
1 1 1 9  8  44 o 7.2730  2.2615 0.2161  0.6347  -0.1865 1.0815  0.4277  0.7839  7.1062  3.2738 7.4398  3.1208 -0.3336420     4.522963  
1 1 1 9  8  45 o 7.8130  2.3433 0.5317  0.6532  -0.0562 1.1255  0.8304  0.8021  7.2536  3.3410 8.3725  3.2867 -1.118936      4.686644  
1 1 1 9  8  46 o 9.7529  2.2600 1.4060  0.5752  0.5964  0.9501  1.8746  0.7228  7.7133  3.3409 11.793  3.0445 -4.079241      4.520036  
1 1 1 9  9  0  o 263.797 2.4416 696.187 12.879  696.187 12.879  696.187 12.879  263.797 2.4416 263.797 2.4416 0.000000       0.000000  
1 1 1 9  9  1  o 260.448 1.7495 680.315 8.2483  674.465 15.351  682.689 9.7799  259.639 2.9563 261.257 1.8717 -1.617615      3.498993  
1 1 1 9  9  2  o 421.894 3.0118 1788.47 25.302  1692.92 36.933  1872.98 34.734  411.211 4.4907 432.577 4.0147 -21.36624      6.023678  
1 1 1 9  9  3  o 264.565 1.7321 699.770 9.1591  689.349 12.684  711.124 13.240  262.510 2.4160 266.621 2.4828 -4.111206      3.464298  
1 1 1 9  9  4  o 82.576  0.9236 68.162  1.5246  67.134  2.1191  69.265  2.1953  81.931  1.2932 83.222  1.3189 -1.290497      1.847148  
1 1 1 9  9  5  o 247.396 1.8334 610.367 8.8146  604.244 11.184  620.408 14.321  245.775 2.2753 249.017 2.8755 -3.242233      3.666826  
1 1 1 9  9  6  o 199.997 1.5090 399.588 5.8806  397.833 7.5049  402.380 9.4649  199.435 1.8815 200.559 2.3596 -1.123413      3.017956  
1 1 1 9  9  7  o 260.325 1.9216 677.130 9.7598  673.994 12.483  682.062 15.655  259.564 2.4045 261.085 2.9980 -1.521210      3.843142  
1 1 1 9  9  8  o 257.925 1.7992 666.777 8.7569  669.253 10.744  661.876 15.115  258.659 2.0768 257.190 2.9386 1.469299       3.598362  
1 1 1 9  9  9  o 202.563 1.4261 402.628 4.9680  395.379 5.6920  425.810 10.179  198.825 1.4314 206.301 2.4670 -7.476288      2.852192  
1 1 1 9  9  10 o 259.951 1.5260 675.728 7.6576  674.852 9.6385  677.226 12.609  259.738 1.8554 260.165 2.4233 -0.4270325     3.052072  
1 1 1 9  9  11 o 94.142  0.6840 88.567  1.2219  88.418  1.5056  88.855  2.0913  94.028  0.8006 94.257  1.1093 -0.2291489     1.368070  
1 1 1 9  9  12 o 111.283 0.7517 124.675 1.6231  127.366 2.0710  120.392 2.6131  112.851 0.9176 109.715 1.1908 3.136642       1.503350  
1 1 1 9  9  13 o 145.134 0.9167 211.445 2.5784  213.837 3.2748  207.544 4.1824  146.221 1.1198 144.046 1.4518 2.174561       1.833456  
1 1 1 9  9  14 o 139.242 0.9277 194.107 2.5569  195.215 3.3873  192.641 3.8984  139.706 1.2123 138.777 1.4046 0.9286652      1.855378  
1 1 1 9  9  15 o 243.338 1.5126 589.189 7.2067  576.612 9.2422  608.699 11.511  240.060 1.9250 246.616 2.3337 -6.556381      3.025202  
1 1 1 9  9  16 o 40.522  0.6865 16.408  0.5522  16.551  0.8348  16.296  0.7364  40.680  1.0261 40.365  0.9122 0.3141975      1.372926  
1 1 1 9  9  17 f 132.038 0.8300 174.300 2.1909  171.553 3.0448  177.250 3.1549  130.960 1.1625 133.116 1.1850 -2.156128      1.660013  
1 1 1 9  9  18 o 122.081 0.9072 148.834 2.2125  154.341 3.2265  143.946 3.0397  124.208 1.2988 119.953 1.2670 4.254517       1.814487  
1 1 1 9  9  19 o 65.958  0.7121 43.994  0.9184  46.013  1.1961  41.091  1.4337  67.825  0.8818 64.091  1.1185 3.734680       1.424272  
1 1 1 9  9  20 o 72.510  0.6275 52.559  0.9095  53.437  1.3136  51.751  1.2605  73.091  0.8986 71.929  0.8762 1.162003       1.255097  
1 1 1 9  9  21 f 59.591  0.6599 35.390  0.7813  34.425  1.0405  36.637  1.1831  58.664  0.8868 60.517  0.9775 -1.853634      1.319825  
1 1 1 9  9  22 o 49.728  0.7937 24.760  0.7888  24.125  1.1273  25.370  1.1042  49.101  1.1479 50.354  1.0965 -1.252106      1.587434  
1 1 1 9  9  23 o 59.391  0.7090 35.366  0.8351  35.885  1.1156  34.705  1.2593  59.890  0.9314 58.892  1.0691 0.9980392      1.417951  
1 1 1 9  9  24 o 160.589 0.9890 258.069 3.1745  261.706 4.5828  254.715 4.4015  161.673 1.4173 159.504 1.3797 2.169037       1.977978  
1 1 1 9  9  25 o 43.017  0.7273 18.703  0.6100  17.639  0.9631  19.416  0.7883  41.981  1.1470 44.053  0.8947 -2.072086      1.454691  
1 1 1 9  9  26 o 30.992  0.8956 9.6113  0.5391  9.6381  0.8744  9.5949  0.6846  31.022  1.4094 30.961  1.1056 0.6073952E-01  1.791267  
1 1 1 9  9  27 o 132.967 1.0529 177.545 2.6619  175.685 4.5200  178.533 3.2936  132.396 1.7070 133.537 1.2332 -1.141098      2.105878  
1 1 1 9  9  28 o 97.389  0.8795 93.050  1.5168  99.093  2.9764  90.930  1.7628  99.454  1.4964 95.324  0.9246 4.130058       1.759016  
1 1 1 9  9  29 o 43.576  0.7957 18.995  0.6691  19.068  1.1032  18.953  0.8415  43.635  1.2641 43.516  0.9668 0.1187057      1.591480  
1 1 1 9  9  30 o 26.622  1.2915 7.3346  0.6231  6.5840  1.1263  7.6656  0.7480  25.587  2.2009 27.657  1.3522 -2.070528      2.583058  
1 1 1 9  9  31 o 25.870  1.5706 6.7176  0.8116  7.2117  1.1769  6.2695  1.1207  26.777  2.1975 24.963  2.2446 1.813446       3.141260  
1 1 1 9  9  32 o 48.496  0.9573 23.817  0.8656  22.939  1.5171  24.240  1.0539  47.801  1.5869 49.190  1.0713 -1.389637      1.914667  
1 1 1 9  9  33 o 63.464  0.7684 40.587  0.9477  39.411  1.5216  41.333  1.2113  62.691  1.2135 64.237  0.9429 -1.545853      1.536764  
1 1 1 9  9  34 o 53.822  0.8014 29.154  0.8349  28.613  1.3580  29.482  1.0587  53.401  1.2715 54.243  0.9759 -0.8426514     1.602835  
1 1 1 9  9  35 o 41.792  0.8883 17.371  0.7204  18.262  1.1834  16.846  0.9081  42.613  1.3885 40.970  1.1082 1.643074       1.776533  
1 1 1 9  9  36 o 70.032  0.7665 49.334  1.0432  48.974  1.6846  49.558  1.3287  69.788  1.2070 70.277  0.9453 -0.4899292     1.533086  
1 1 1 9  9  37 o 11.381  2.0730 1.4601  0.5482  0.3105  0.8911  2.1602  0.6954  8.2575  3.3825 14.504  2.3973 -6.246758      4.145904  
1 1 1 9  9  38 o 14.277  2.3176 2.2071  0.6180  2.4465  1.0809  2.0909  0.7533  14.691  3.6826 13.864  2.8149 0.8266554      4.635154  
1 1 1 9  9  39 o 7.3235  2.1870 -0.6791 0.5891  1.0071  1.0218  -1.5187 0.7210  10.169  3.7746 4.4779  2.2099 5.691259       4.373923  
1 1 1 9  9  40 o 25.288  1.2575 6.6463  0.6261  6.2558  0.9563  6.9393  0.8283  24.557  1.9471 26.020  1.5917 -1.462524      2.514903  
1 1 1 9  9  41 o 11.189  2.3728 1.4663  0.6149  0.7937  0.8727  2.1291  0.8664  8.9812  3.4486 13.396  3.2601 -4.415158      4.745647  
1 1 1 9  9  42 o 8.8042  2.3577 0.8045  0.5718  0.6802  0.8601  0.9029  0.7654  8.5551  3.3891 9.0533  3.2785 -0.4981728     4.715358  
1 1 1 9  9  43 f 11.182  2.5328 1.6479  0.6494  1.3103  1.0850  1.8363  0.8106  10.239  3.8702 12.125  3.2682 -1.886211      5.065553  
1 1 1 9  9  44 o 6.8610  2.1977 -0.3234 0.5837  0.8769  1.1108  -0.7812 0.6860  8.8460  3.7131 4.8760  2.3521 3.970058       4.395373  
1 1 1 9  9  45 o 9.1663  2.4500 1.1682  0.6536  0.5458  1.1133  1.4955  0.8074  8.0170  3.5406 10.316  3.3875 -2.298717      4.900073  
1 1 1 9  9  46 o 13.741  2.1085 2.3046  0.5840  4.0402  0.9740  1.3303  0.7297  17.888  2.7223 9.5927  3.2205 8.295545       4.216962  
1 1 1 9  10 0  o 127.497 1.2875 162.613 3.2824  162.613 3.2824  162.613 3.2824  127.497 1.2875 127.497 1.2875 0.000000       0.000000  
1 1 1 9  10 1  o 165.019 0.9687 272.280 3.1960  269.934 4.4562  274.765 4.5861  164.287 1.3562 165.751 1.3834 -1.463135      1.937333  
1 1 1 9  10 2  o 116.803 0.9930 134.781 2.2029  131.287 2.7020  141.706 3.8042  114.576 1.1792 119.031 1.5980 -4.455170      1.985960  
1 1 1 9  10 3  o 110.312 1.0627 121.686 2.3443  122.839 3.3462  120.576 3.2854  110.825 1.5097 109.799 1.4961 1.025421       2.125434  
1 1 1 9  10 4  o 68.525  0.9093 46.882  1.2448  45.326  1.7125  48.626  1.8126  67.321  1.2719 69.728  1.2997 -2.407288      1.818528  
1 1 1 9  10 5  o 184.168 1.4043 339.639 5.0647  337.430 8.0106  341.110 6.5371  183.663 2.1808 184.672 1.7699 -1.008942      2.808631  
1 1 1 9  10 6  o 80.234  0.8283 64.829  1.2910  62.453  2.0711  66.338  1.6509  79.023  1.3105 81.445  1.0135 -2.422523      1.656669  
1 1 1 9  10 7  o 144.011 1.2788 207.432 3.6830  206.583 5.1681  208.309 5.2500  143.712 1.7981 144.311 1.8190 -0.5985413     2.557680  
1 1 1 9  10 8  o 331.090 2.2148 1096.75 13.216  1096.24 15.609  1098.02 24.837  331.017 2.3578 331.164 3.7499 -0.1473694     4.429588  
1 1 1 9  10 9  o 114.379 1.0625 130.864 2.4215  130.959 3.2872  130.751 3.5807  114.426 1.4364 114.333 1.5659 0.9316254E-01  2.124918  
1 1 1 9  10 10 o 315.635 2.1021 1001.24 12.050  1006.92 14.329  987.532 22.272  317.233 2.2584 314.037 3.5461 3.195221       4.204207  
1 1 1 9  10 11 o 126.351 0.9298 159.418 2.3438  156.189 3.1902  163.204 3.4547  124.964 1.2764 127.739 1.3523 -2.774345      1.859550  
1 1 1 9  10 12 o 245.997 1.4034 605.415 6.9049  605.175 9.7547  605.656 9.7752  245.948 1.9831 246.045 1.9865 -0.9756470E-01 2.806894  
1 1 1 9  10 13 o 158.016 0.9464 249.276 2.9851  242.753 4.0733  256.844 4.3873  155.788 1.3073 160.244 1.3689 -4.455826      1.892900  
1 1 1 9  10 14 o 80.461  0.9664 64.356  1.5482  60.786  2.0734  68.854  2.3274  77.955  1.3299 82.966  1.4026 -5.010689      1.932856  
1 1 1 9  10 15 o 212.957 1.2321 452.670 5.2340  439.772 7.1102  467.926 7.7331  209.656 1.6957 216.258 1.7879 -6.601120      2.464144  
1 1 1 9  10 16 o 167.321 1.1563 278.572 3.8494  294.631 5.8031  265.954 5.1440  171.600 1.6909 163.041 1.5775 8.558807       2.312507  
1 1 1 9  10 17 o 92.423  0.6682 85.438  1.2350  85.394  1.7535  85.481  1.7398  92.399  0.9489 92.446  0.9410 -0.4721069E-01 1.336339  
1 1 1 9  10 18 o 74.502  0.6228 55.400  0.9269  53.127  1.2735  57.960  1.3517  72.880  0.8737 76.123  0.8878 -3.242416      1.245597  
1 1 1 9  10 19 o 153.317 0.9379 235.197 2.8758  234.800 4.0629  235.596 4.0711  153.187 1.3261 153.447 1.3266 -0.2594299     1.875718  
1 1 1 9  10 20 o 82.834  0.7809 69.312  1.2534  71.494  1.6007  65.853  2.0153  84.540  0.9467 81.127  1.2420 3.413246       1.561705  
1 1 1 9  10 21 o 122.904 0.8027 151.063 1.9725  148.336 2.7460  153.970 2.8353  121.759 1.1276 124.049 1.1428 -2.289894      1.605463  
1 1 1 9  10 22 o 93.724  0.9137 86.997  1.6618  91.666  2.7319  84.254  2.0937  95.690  1.4275 91.758  1.1409 3.931999       1.827386  
1 1 1 9  10 23 o 131.181 0.9962 172.174 2.6116  174.889 3.7826  169.701 3.6101  132.166 1.4310 130.196 1.3864 1.970413       1.992459  
1 1 1 9  10 24 o 103.852 0.7424 107.925 1.5417  108.057 2.2026  107.798 2.1585  103.913 1.0598 103.790 1.0399 0.1234818      1.484762  
1 1 1 9  10 25 o 20.290  1.2148 4.1387  0.4913  3.8740  0.7087  4.3836  0.6817  19.661  1.8023 20.919  1.6293 -1.257355      2.429579  
1 1 1 9  10 26 f 67.188  0.7225 45.056  0.9588  45.957  1.4841  44.411  1.2562  67.759  1.0951 66.618  0.9428 1.141479       1.445049  
1 1 1 9  10 27 o 87.551  0.8671 75.368  1.4113  80.430  2.5511  73.136  1.6941  89.614  1.4234 85.488  0.9908 4.126175       1.734294  
1 1 1 9  10 28 o 34.109  0.9142 11.914  0.6002  10.601  0.9616  12.752  0.7681  32.526  1.4783 35.691  1.0761 -3.165279      1.828433  
1 1 1 9  10 29 o 58.519  0.7295 34.564  0.8295  33.042  1.3267  35.540  1.0629  57.445  1.1547 59.593  0.8918 -2.147423      1.459009  
1 1 1 9  10 30 o 55.321  0.9296 30.712  1.0029  30.448  1.6042  30.882  1.2851  55.113  1.4553 55.529  1.1571 -0.4162941     1.859275  
1 1 1 9  10 31 o 73.182  0.9162 53.919  1.3151  52.449  2.0584  54.933  1.7095  72.318  1.4231 74.047  1.1544 -1.728767      1.832452  
1 1 1 9  10 32 o 73.718  0.7523 54.516  1.0746  54.155  1.7493  54.736  1.3618  73.504  1.1899 73.932  0.9210 -0.4277878     1.504689  
1 1 1 9  10 33 o 62.779  0.7703 39.792  0.9396  38.261  1.5051  40.770  1.2028  61.763  1.2184 63.794  0.9428 -2.030941      1.540569  
1 1 1 9  10 34 o 53.326  0.8012 28.188  0.8254  29.794  1.3732  27.280  1.0328  54.483  1.2602 52.170  0.9899 2.312607       1.602471  
1 1 1 9  10 35 o 24.855  1.2681 6.3129  0.6064  5.9739  0.9901  6.5165  0.7671  24.278  2.0392 25.433  1.5080 -1.155722      2.536221  
1 1 1 9  10 36 o 15.183  1.9319 2.2885  0.5616  3.1701  0.9168  1.7590  0.7105  17.558  2.6108 12.809  2.8482 4.748607       3.863731  
1 1 1 9  10 37 o 59.780  0.7772 35.678  0.8993  37.078  1.4828  34.863  1.1311  60.656  1.2223 58.904  0.9601 1.752377       1.554343  
1 1 1 9  10 38 o 27.093  1.3413 7.7670  0.6548  6.9999  1.1909  8.0994  0.7839  25.936  2.2959 28.251  1.3875 -2.314724      2.682580  
1 1 1 9  10 39 o 13.530  2.3952 2.0942  0.6241  2.0325  1.0746  2.1257  0.7667  13.198  3.8407 13.863  2.8630 -0.6650448     4.790350  
1 1 1 9  10 40 o 19.414  1.4704 3.8660  0.5575  4.2944  0.9085  3.6073  0.7060  20.187  2.2501 18.641  1.8936 1.546011       2.940861  
1 1 1 9  10 41 o 20.082  1.4319 4.0672  0.5588  5.3072  0.9353  3.3788  0.6968  22.297  2.0973 17.868  1.9500 4.429346       2.863725  
1 1 1 9  10 42 o 6.9954  2.1219 -0.1630 0.5872  0.7791  0.8531  -1.0111 0.8094  8.7235  3.3967 5.2673  2.5442 3.456185       4.243897  
1 1 1 9  10 43 o 9.0070  2.5919 0.8032  0.7484  0.4286  1.0683  1.1643  1.0489  8.2222  3.5517 9.7918  3.7759 -1.569650      5.183848  
1 1 1 9  10 44 o 8.3525  2.3540 0.7864  0.5900  0.7365  0.9047  0.8234  0.7782  8.3133  3.4073 8.3918  3.2490 -0.7855034E-01 4.708096  
1 1 1 9  10 45 o 14.591  2.3777 3.1724  0.6842  2.2963  1.1992  3.5952  0.8330  11.688  4.1164 17.493  2.3810 -5.805730      4.755452  
1 1 1 9  11 0  f 266.124 2.1286 708.467 11.328  708.467 11.328  708.467 11.328  266.124 2.1286 266.124 2.1286 0.000000       0.000000  
1 1 1 9  11 1  o 272.033 1.5415 740.261 8.3870  741.719 11.866  738.806 11.856  272.301 2.1789 271.766 2.1813 0.5353088      3.083092  
1 1 1 9  11 2  o 113.668 0.9315 128.451 1.9243  127.394 2.2812  131.059 3.5828  112.865 1.0106 114.471 1.5650 -1.606178      1.862901  
1 1 1 9  11 3  o 221.181 1.6614 487.625 7.1278  482.214 9.0145  496.651 11.643  219.561 2.0528 222.802 2.6129 -3.241516      3.322859  
1 1 1 9  11 4  o 146.396 1.1737 213.828 3.3249  212.266 4.1937  216.472 5.4557  145.682 1.4393 147.111 1.8543 -1.428741      2.347348  
1 1 1 9  11 5  o 116.554 0.8683 135.845 2.0236  134.884 2.8299  136.851 2.8949  116.133 1.2184 116.976 1.2374 -0.8433151     1.736557  
1 1 1 9  11 6  f 186.244 1.2616 346.586 4.6939  339.646 6.4575  354.361 6.8348  184.270 1.7522 188.218 1.8157 -3.947571      2.523252  
1 1 1 9  11 7  o 93.902  0.8932 88.535  1.6302  86.703  2.6230  89.688  2.0809  93.106  1.4086 94.698  1.0987 -1.592911      1.786441  
1 1 1 9  11 8  o 177.381 1.1332 314.023 3.9539  310.907 5.1336  318.565 6.1992  176.306 1.4559 178.456 1.7369 -2.149597      2.266350  
1 1 1 9  11 9  o 239.429 1.4834 572.178 6.9876  566.108 9.0741  581.023 10.953  237.883 1.9073 240.976 2.2726 -3.093079      2.966895  
1 1 1 9  11 10 o 157.125 1.2356 237.994 3.5796  269.991 6.6551  224.969 4.2461  164.277 2.0256 149.973 1.4156 14.30362       2.471226  
1 1 1 9  11 11 o 102.227 0.8949 102.654 1.6278  100.512 1.8980  108.613 3.1654  100.250 0.9467 104.203 1.5189 -3.953117      1.789714  
1 1 1 9  11 12 o 316.867 1.9367 1001.99 12.069  988.580 15.650  1021.66 18.958  314.288 2.4898 319.448 2.9673 -5.160065      3.873444  
1 1 1 9  11 13 o 220.245 1.4703 485.338 6.4757  482.306 9.0694  488.491 9.2494  219.544 2.0655 220.945 2.0932 -1.401321      2.940678  
1 1 1 9  11 14 o 107.928 0.8317 116.208 1.7912  120.848 2.6414  112.257 2.4373  109.917 1.2015 105.940 1.1503 3.977768       1.663415  
1 1 1 9  11 15 f 109.155 0.7901 118.930 1.6993  117.766 2.2148  120.597 2.6496  108.509 1.0205 109.801 1.2066 -1.292107      1.580284  
1 1 1 9  11 16 o 145.919 0.8965 212.816 2.6139  208.913 3.6065  217.134 3.7939  144.512 1.2478 147.327 1.2876 -2.814178      1.793006  
1 1 1 9  11 17 o 64.624  0.5986 41.750  0.7734  42.469  1.1132  41.079  1.0753  65.161  0.8542 64.087  0.8389 1.074387       1.197275  
1 1 1 9  11 18 o 67.616  0.6122 45.573  0.8260  48.021  1.2191  43.494  1.1231  69.289  0.8797 65.942  0.8515 3.346237       1.224361  
1 1 1 9  11 19 o 34.974  0.7234 12.239  0.5059  11.946  0.7172  12.529  0.7137  34.557  1.0377 35.390  1.0083 -0.8331299     1.446899  
1 1 1 9  11 20 o 9.3619  2.0189 0.8809  0.4142  0.7669  0.5941  0.9888  0.5778  8.9121  2.9058 9.8117  2.8037 -0.8996000     4.037845  
1 1 1 9  11 21 o 39.472  0.7032 15.475  0.5531  17.043  0.8254  14.198  0.7450  41.272  1.0000 37.671  0.9889 3.600754       1.406351  
1 1 1 9  11 22 o 164.413 1.0894 271.270 3.5566  265.526 5.3280  275.886 4.7767  162.825 1.6361 166.000 1.4388 -3.174835      2.178751  
1 1 1 9  11 23 o 59.058  0.9158 34.803  1.0796  36.727  1.5879  33.149  1.4723  60.570  1.3108 57.546  1.2793 3.024433       1.831559  
1 1 1 9  11 24 o 59.475  0.6655 35.415  0.7910  33.811  1.1199  37.011  1.1173  58.130  0.9633 60.820  0.9185 -2.689911      1.331014  
1 1 1 9  11 25 o 101.392 0.7462 102.888 1.5131  101.665 2.1348  104.123 2.1449  100.786 1.0591 101.998 1.0515 -1.211586      1.492364  
1 1 1 9  11 26 o 34.901  0.9938 12.188  0.6927  12.408  1.0105  11.994  0.9515  35.196  1.4356 34.606  1.3747 0.5900230      1.987604  
1 1 1 9  11 27 o 87.332  0.8340 76.530  1.3320  75.926  2.4365  76.788  1.5908  87.066  1.3992 87.599  0.9080 -0.5334396     1.668027  
1 1 1 9  11 28 o 97.599  0.7674 95.295  1.4524  95.613  2.3651  95.102  1.8403  97.716  1.2102 97.481  0.9439 0.2357483      1.534799  
1 1 1 9  11 29 o 58.623  0.8113 34.407  0.9510  34.970  1.3628  33.872  1.3279  59.090  1.1531 58.156  1.1417 0.9344864      1.622671  
1 1 1 9  11 30 o 42.783  1.0391 18.368  0.8720  18.261  1.3726  18.440  1.1292  42.669  1.6085 42.898  1.3161 -0.2294846     2.078274  
1 1 1 9  11 31 o 51.430  0.8345 26.364  0.8479  27.402  1.3162  25.627  1.1087  52.283  1.2587 50.577  1.0960 1.706490       1.669002  
1 1 1 9  11 32 o 28.112  1.1338 7.6935  0.6184  8.9395  1.0342  7.0001  0.7715  29.818  1.7342 26.407  1.4609 3.411392       2.267531  
1 1 1 9  11 33 o 34.854  0.9942 12.115  0.6676  12.502  1.1118  11.896  0.8349  35.268  1.5762 34.439  1.2121 0.8291512      1.988389  
1 1 1 9  11 34 o 17.821  1.6276 3.1395  0.5657  3.5919  0.9301  2.8737  0.7128  18.794  2.4743 16.848  2.1153 1.945744       3.255228  
1 1 1 9  11 35 o 24.212  1.2503 5.8687  0.5886  6.1818  0.9621  5.6814  0.7441  24.694  1.9480 23.730  1.5679 0.9640217      2.500628  
1 1 1 9  11 36 o 26.331  1.1643 6.9977  0.5979  7.1052  0.9613  6.9299  0.7635  26.461  1.8164 26.201  1.4571 0.2606239      2.328599  
1 1 1 9  11 37 f 30.689  1.0646 9.7241  0.6307  8.8195  1.0080  10.306  0.8084  29.432  1.7123 31.946  1.2653 -2.513151      2.129106  
1 1 1 9  11 38 o 38.783  1.0382 14.561  0.7278  17.064  1.4077  13.647  0.8503  40.821  1.7243 36.744  1.1570 4.076900       2.076481  
1 1 1 9  11 39 o 36.799  1.0927 13.783  0.7624  14.049  1.3090  13.646  0.9380  36.939  1.7719 36.659  1.2793 0.2802582      2.185463  
1 1 1 9  11 40 o 19.521  1.4933 4.0046  0.5615  4.0624  0.9282  3.9713  0.7050  19.497  2.3805 19.546  1.8035 -0.4967308E-01 2.986566  
1 1 1 9  11 41 o 6.3090  1.9622 -0.1891 0.5251  -1.1004 0.8499  0.3737  0.6679  5.3752  2.5981 7.2429  2.9413 -1.867677      3.924445  
1 1 1 9  11 42 o 11.088  2.2663 1.5709  0.5902  0.7135  0.8957  2.2291  0.7848  8.5419  3.4316 13.633  2.9611 -5.091137      4.532506  
1 1 1 9  11 43 o 8.0819  2.3861 0.5663  0.6245  0.6382  1.0409  0.5259  0.7805  8.4508  3.5730 7.7130  3.1637 0.7377863      4.772282  
1 1 1 9  11 44 o 6.4452  2.1044 -0.1953 0.6217  -0.5921 1.0792  0.0018  0.7607  6.5031  3.0828 6.3874  2.8655 0.1157045      4.208870  
1 1 1 9  11 45 o 8.3683  2.4724 0.6944  0.7633  -0.2977 1.1089  1.5876  1.0522  6.7016  3.1570 10.035  3.8059 -3.333462      4.944863  
1 1 1 9  12 0  o 30.220  0.9488 9.1596  0.5722  9.1596  0.5722  9.1596  0.5722  30.220  0.9488 30.220  0.9488 0.000000       0.000000  
1 1 1 9  12 1  o 136.102 0.8208 185.247 2.2341  186.034 3.1845  184.484 3.1350  136.387 1.1674 135.817 1.1541 0.5693512      1.641635  
1 1 1 9  12 2  o 139.295 1.0674 195.057 2.7790  196.876 3.3833  191.284 4.8722  140.304 1.2057 138.287 1.7616 2.016434       2.134747  
1 1 1 9  12 3  o 160.602 1.2075 255.787 3.5449  252.619 4.2158  263.434 6.5497  158.928 1.3263 162.277 2.0181 -3.349289      2.414905  
1 1 1 9  12 4  o 219.631 1.5595 484.067 6.4601  487.047 7.9263  478.171 11.149  220.658 1.7961 218.604 2.5500 2.053864       3.119050  
1 1 1 9  12 5  o 118.759 0.9754 139.314 2.0947  137.038 2.4698  145.147 3.9535  117.057 1.0550 120.461 1.6410 -3.404060      1.950857  
1 1 1 9  12 6  o 71.565  0.7969 51.462  1.0296  51.783  1.2194  50.667  1.9217  71.957  0.8473 71.174  1.3500 0.7836761      1.593881  
1 1 1 9  12 7  o 144.075 1.2652 207.619 3.6452  203.547 5.1241  211.790 5.1867  142.645 1.7961 145.505 1.7823 -2.860123      2.530336  
1 1 1 9  12 8  o 217.844 1.2953 476.345 5.4970  481.995 7.0413  467.529 8.7961  219.513 1.6038 216.175 2.0345 3.337921       2.590641  
1 1 1 9  12 9  o 213.144 1.2291 454.459 5.2396  454.233 7.4085  454.686 7.4113  213.091 1.7384 213.197 1.7381 -0.1063843     2.458248  
1 1 1 9  12 10 o 203.694 1.1822 414.053 4.8037  402.029 6.5244  428.289 7.0989  200.474 1.6272 206.914 1.7154 -6.440033      2.364456  
1 1 1 9  12 11 o 68.025  0.6132 46.337  0.8265  45.841  1.2542  46.718  1.0988  67.702  0.9262 68.347  0.8038 -0.6458664     1.226395  
1 1 1 9  12 12 o 161.423 1.0409 261.100 3.3376  256.748 4.9985  264.602 4.4836  160.203 1.5600 162.642 1.3784 -2.438599      2.081736  
1 1 1 9  12 13 o 142.350 0.9392 202.973 2.6538  200.388 3.9930  205.019 3.5518  141.534 1.4106 143.166 1.2405 -1.631378      1.878449  
1 1 1 9  12 14 o 82.205  0.7273 67.569  1.1955  66.722  1.6681  68.464  1.7141  81.675  1.0212 82.734  1.0359 -1.058556      1.454622  
1 1 1 9  12 15 o 270.092 1.6584 731.441 8.8977  721.475 13.335  739.438 11.946  268.411 2.4841 271.774 2.1977 -3.363068      3.316712  
1 1 1 9  12 16 o 175.135 1.1257 307.494 3.9181  312.161 5.2757  301.754 5.8510  176.626 1.4935 173.643 1.6848 2.983612       2.251429  
1 1 1 9  12 17 o 58.827  0.6846 34.583  0.8036  34.139  1.0968  35.097  1.1809  58.420  0.9387 59.233  0.9968 -0.8126755     1.369233  
1 1 1 9  12 18 o 9.3876  2.0715 0.8824  0.4363  1.0390  0.5759  0.6715  0.6683  10.030  2.7778 8.7450  3.0738 1.285288       4.142964  
1 1 1 9  12 19 o 31.504  0.8354 9.9821  0.5210  10.331  0.6963  9.5377  0.7853  32.135  1.0834 30.873  1.2718 1.261898       1.670710  
1 1 1 9  12 20 o 11.680  1.8792 1.4273  0.4299  1.2625  0.6112  1.5886  0.6046  11.001  2.7763 12.359  2.5335 -1.357466      3.758491  
1 1 1 9  12 21 o 27.507  0.9458 7.7666  0.5071  6.1455  0.7473  9.1508  0.6905  24.774  1.5081 30.239  1.1417 -5.464914      1.891560  
1 1 1 9  12 22 f 125.991 0.8998 159.324 2.2482  155.407 3.3851  162.416 3.0072  124.592 1.3585 127.389 1.1803 -2.796379      1.799630  
1 1 1 9  12 23 o 114.483 0.9207 131.182 2.1079  129.447 2.9573  132.974 3.0052  113.714 1.3003 115.252 1.3038 -1.538605      1.841385  
1 1 1 9  12 24 o 104.450 0.9031 108.048 1.7846  105.691 2.1818  112.814 3.1020  102.765 1.0615 106.134 1.4613 -3.369057      1.806214  
1 1 1 9  12 25 o 26.527  1.1515 7.0292  0.6097  7.3993  0.8979  6.7125  0.8305  27.172  1.6523 25.882  1.6043 1.290180       2.302986  
1 1 1 9  12 26 o 150.799 1.1035 227.803 3.3281  225.259 4.6790  230.408 4.7348  149.947 1.5602 151.651 1.5611 -1.703827      2.207093  
1 1 1 9  12 27 f 82.106  0.7135 67.366  1.1698  69.372  1.7128  65.611  1.6014  83.249  1.0287 80.964  0.9890 2.284950       1.426993  
1 1 1 9  12 28 o 89.022  0.8261 79.252  1.4699  76.420  2.0340  82.348  2.1266  87.360  1.1641 90.684  1.1725 -3.324417      1.652296  
1 1 1 9  12 29 o 73.489  0.8032 54.087  1.1805  53.651  1.6699  54.523  1.6691  73.193  1.1407 73.786  1.1311 -0.5935135     1.606422  
1 1 1 9  12 30 o 38.693  1.0444 14.717  0.7637  15.928  1.3407  14.135  0.9292  39.830  1.6830 37.556  1.2371 2.273987       2.088749  
1 1 1 9  12 31 o 48.799  0.8607 24.122  0.8310  21.450  1.2220  26.420  1.1334  46.248  1.3211 51.349  1.1036 -5.100899      1.721445  
1 1 1 9  12 32 o 20.019  1.4884 3.8499  0.5807  4.9996  0.9610  3.1885  0.7289  22.256  2.1590 17.782  2.0495 4.474419       2.976853  
1 1 1 9  12 33 o 36.277  0.9660 13.342  0.6724  12.758  1.1086  13.682  0.8457  35.621  1.5562 36.934  1.1449 -1.313229      1.931961  
1 1 1 9  12 34 o 32.984  1.0028 10.780  0.6375  11.567  1.0698  10.348  0.7938  33.877  1.5789 32.090  1.2368 1.786514       2.005671  
1 1 1 9  12 35 o 32.562  1.0109 10.735  0.6376  10.502  1.0339  10.879  0.8100  32.240  1.6033 32.883  1.2317 -0.6422310     2.021840  
1 1 1 9  12 36 o 7.3515  2.1741 0.1547  0.5238  0.1891  0.8413  0.1330  0.6694  7.7760  3.2458 6.9270  2.8935 0.8489809      4.348300  
1 1 1 9  12 37 o 33.568  0.9755 11.365  0.6349  11.673  1.0393  11.181  0.8020  33.875  1.5341 33.262  1.2056 0.6131134      1.951095  
1 1 1 9  12 38 o 35.563  0.9684 12.909  0.6623  12.637  1.0922  13.068  0.8328  35.185  1.5521 35.942  1.1586 -0.7568626     1.936846  
1 1 1 9  12 39 o 28.659  1.2607 8.1716  0.6863  9.4520  1.2055  7.5577  0.8347  30.146  1.9994 27.172  1.5360 2.974199       2.521334  
1 1 1 9  12 40 f 40.344  0.8956 16.713  0.7011  16.375  1.1309  16.924  0.8935  39.897  1.4173 40.790  1.0952 -0.8932419     1.791161  
1 1 1 9  12 41 o 8.5346  2.2740 0.6613  0.5228  1.1255  0.8571  0.3864  0.6597  9.8248  3.4780 7.2443  2.9306 2.580490       4.548075  
1 1 1 9  12 42 o 11.963  2.3354 1.9489  0.6281  0.9733  1.0629  2.4724  0.7786  9.4013  3.7538 14.525  2.7792 -5.123793      4.670710  
1 1 1 9  12 43 f 17.433  2.0110 3.5740  0.6090  3.9175  1.1534  3.4412  0.7171  17.219  3.4711 17.648  2.0317 -0.4284573     4.021975  
1 1 1 9  12 44 o 10.645  2.5789 1.5243  0.6123  2.1515  1.1541  1.2786  0.7224  11.570  4.0419 9.7193  3.2042 1.850675       5.157875  
1 1 1 9  12 45 o 5.4886  1.8950 -1.2355 0.7116  -0.3735 0.9486  -2.3450 1.0762  6.1210  2.8962 4.8563  2.4446 1.264711       3.790006  
1 1 1 9  13 0  o 269.364 2.1574 725.887 11.621  725.887 11.621  725.887 11.621  269.364 2.1574 269.364 2.1574 0.000000       0.000000  
1 1 1 9  13 1  o 126.796 0.7796 160.796 1.9770  160.293 2.8060  161.293 2.7860  126.599 1.1082 126.993 1.0969 -0.3944321     1.559285  
1 1 1 9  13 2  o 228.735 1.3099 523.381 5.9922  522.037 8.4395  524.746 8.5094  228.440 1.8472 229.031 1.8577 -0.5914307     2.619783  
1 1 1 9  13 3  o 74.512  0.8471 55.457  1.2046  55.287  1.4935  55.773  2.0378  74.351  1.0044 74.674  1.3645 -0.3229446     1.694278  
1 1 1 9  13 4  o 143.356 1.1665 205.941 3.2680  207.337 4.2045  203.812 5.1943  143.975 1.4601 142.737 1.8195 1.238129       2.332968  
1 1 1 9  13 5  o 200.138 1.5205 402.059 5.9948  408.573 7.8632  393.017 9.2639  202.090 1.9455 198.187 2.3372 3.902893       3.040917  
1 1 1 9  13 6  o 314.184 2.1965 983.062 12.833  974.421 15.484  1002.02 22.936  312.051 2.4809 316.317 3.6255 -4.266449      4.393094  
1 1 1 9  13 7  o 96.678  0.7310 93.390  1.4014  92.821  1.8611  94.136  2.1296  96.338  0.9659 97.017  1.0975 -0.6784897     1.462041  
1 1 1 9  13 8  o 37.829  0.5313 14.438  0.3984  15.727  0.5454  12.963  0.5833  39.657  0.6876 36.002  0.8101 3.654507       1.062561  
1 1 1 9  13 9  f 107.493 0.7320 115.280 1.5151  114.521 1.8982  116.611 2.5151  107.009 0.8869 107.977 1.1647 -0.9675369     1.463929  
1 1 1 9  13 10 o 106.847 0.7639 113.750 1.6035  116.450 2.5300  111.937 2.0731  107.901 1.1724 105.793 0.9798 2.108398       1.527887  
1 1 1 9  13 11 o 189.644 1.1075 359.710 4.1997  356.395 5.8620  363.205 6.0197  188.747 1.5529 190.541 1.5796 -1.793594      2.215096  
1 1 1 9  13 12 o 84.491  0.6762 71.536  1.1328  70.315  1.7105  72.490  1.5119  83.846  1.0200 85.135  0.8879 -1.289360      1.352355  
1 1 1 9  13 13 o 32.338  0.7691 10.424  0.4965  9.6680  0.6807  11.282  0.7259  31.090  1.0948 33.585  1.0806 -2.495764      1.538269  
1 1 1 9  13 14 o 109.231 0.8410 119.320 1.8368  121.044 2.6293  117.676 2.5671  110.001 1.1951 108.460 1.1834 1.540993       1.681922  
1 1 1 9  13 15 o 152.538 1.0730 232.703 3.2714  229.345 4.5362  236.342 4.7225  151.394 1.4982 153.683 1.5364 -2.289505      2.145939  
1 1 1 9  13 16 o 111.788 0.8553 125.032 1.9120  123.908 2.7104  126.146 2.6976  111.287 1.2178 112.289 1.2012 -1.001358      1.710514  
1 1 1 9  13 17 o 133.117 0.9088 177.628 2.4023  174.451 3.6020  180.173 3.2242  132.038 1.3640 134.195 1.2013 -2.157578      1.817587  
1 1 1 9  13 18 o 219.467 1.3792 482.611 5.9965  480.601 9.1206  484.141 7.9583  219.042 2.0819 219.892 1.8096 -0.8502502     2.758457  
1 1 1 9  13 19 o 118.445 0.8483 140.646 1.9933  138.303 3.0036  142.490 2.6646  117.557 1.2775 119.334 1.1165 -1.776794      1.696619  
1 1 1 9  13 20 o 142.327 0.9664 203.251 2.7389  208.346 3.7301  197.291 4.0345  144.275 1.2927 140.380 1.4370 3.895294       1.932889  
1 1 1 9  13 21 o 44.191  0.7711 19.563  0.6807  20.571  0.9587  18.540  0.9665  45.340  1.0573 43.042  1.1228 2.298306       1.542197  
1 1 1 9  13 22 o 15.564  1.8745 2.5401  0.5551  1.8722  0.8002  3.1600  0.7708  13.379  3.0561 17.750  2.1714 -4.370862      3.748979  
1 1 1 9  13 23 o 23.746  1.4797 5.6218  0.6912  5.4776  0.8944  5.8355  1.0890  23.376  1.9131 24.116  2.2579 -0.7403278     2.959390  
1 1 1 9  13 24 o 59.860  1.3527 35.884  1.6195  35.884  1.6195  ?       ?       59.860  1.3527 ?       ?      ?              ?         
1 1 1 9  13 25 o 54.230  0.8909 29.609  0.9535  30.543  1.2618  28.366  1.4558  55.239  1.1421 53.222  1.3677 2.016823       1.781843  
1 1 1 9  13 26 o 119.580 0.8281 143.141 1.9797  144.081 2.8424  142.255 2.7589  119.960 1.1847 119.201 1.1572 0.7594376      1.656132  
1 1 1 9  13 27 o 56.987  0.7995 32.517  0.9112  32.143  1.2930  32.886  1.2842  56.661  1.1410 57.313  1.1203 -0.6521835     1.599076  
1 1 1 9  13 28 o 59.529  0.8104 35.484  0.9646  34.267  1.3539  36.739  1.3746  58.492  1.1573 60.567  1.1348 -2.074642      1.620821  
1 1 1 9  13 29 o 78.099  0.7335 61.472  1.1195  59.144  1.7663  63.035  1.4473  76.844  1.1493 79.355  0.9119 -2.511337      1.467099  
1 1 1 9  13 30 o 58.827  0.9021 34.374  0.9986  35.632  1.7516  33.769  1.2154  59.593  1.4696 58.062  1.0467 1.530785       1.804246  
1 1 1 9  13 31 o 42.635  0.8681 17.973  0.7169  19.226  1.1877  17.255  0.8991  43.774  1.3566 41.495  1.0834 2.279873       1.736113  
1 1 1 9  13 32 o 8.1236  2.2980 0.3513  0.5517  0.3191  0.9070  0.3701  0.6950  8.4591  3.4305 7.7882  3.0587 0.6708341      4.596087  
1 1 1 9  13 33 o 30.707  1.0416 9.0517  0.6192  11.243  1.0486  7.8788  0.7673  33.418  1.5690 27.997  1.3703 5.420462       2.083109  
1 1 1 9  13 34 o 11.224  2.3411 1.3375  0.5505  1.2511  0.9129  1.3870  0.6902  11.060  3.6020 11.388  2.9914 -0.3281918     4.682204  
1 1 1 9  13 35 o 32.204  1.0303 10.738  0.6375  9.3730  1.0179  11.620  0.8177  30.428  1.6727 33.979  1.2033 -3.550835      2.060545  
1 1 1 9  13 36 o 34.550  0.9546 12.092  0.6378  11.961  1.0414  12.170  0.8068  34.353  1.5157 34.747  1.1610 -0.3938484     1.909228  
1 1 1 9  13 37 o 10.695  2.2959 1.2633  0.5259  1.1957  0.8628  1.3033  0.6633  10.536  3.5018 10.854  2.9703 -0.3187876     4.591827  
1 1 1 9  13 38 f 12.187  2.2158 1.6085  0.5317  2.0327  0.8730  1.3584  0.6704  13.358  3.2859 11.016  2.9736 2.342064       4.431625  
1 1 1 9  13 39 o 8.0310  2.3498 0.3764  0.5890  0.4024  1.0218  0.3635  0.7207  8.5312  3.5700 7.5308  3.0563 1.000469       4.699625  
1 1 1 9  13 40 o 12.240  2.2145 1.6830  0.5353  2.3368  0.8848  1.3055  0.6723  13.968  3.2294 10.511  3.0311 3.456936       4.429061  
1 1 1 9  13 41 o 8.8122  2.3172 0.8341  0.5289  1.0188  0.8772  0.7286  0.6629  9.3850  3.4946 8.2394  3.0439 1.145597       4.634419  
1 1 1 9  13 42 o 8.1896  2.3665 0.6100  0.6265  0.0899  1.0853  0.8699  0.7672  7.6449  3.4264 8.7344  3.2650 -1.089489      4.732933  
1 1 1 9  13 43 o 10.174  2.3765 1.3643  0.5520  1.4504  0.8992  1.3123  0.6992  10.281  3.5701 10.066  3.1378 0.2148886      4.753007  
1 1 1 9  13 44 f 14.574  2.6054 3.1105  0.7519  3.1046  1.1987  3.1143  0.9655  13.978  4.0526 15.170  3.2753 -1.192374      5.210708  
1 1 1 9  14 0  o 208.114 1.9791 433.324 8.2360  433.324 8.2360  433.324 8.2360  208.114 1.9791 208.114 1.9791 0.000000       0.000000  
1 1 1 9  14 1  o 106.607 0.8270 113.670 1.7632  113.491 2.5085  113.845 2.4787  106.524 1.1774 106.690 1.1616 -0.1661987     1.654021  
1 1 1 9  14 2  o 153.887 0.9176 236.846 2.8239  237.452 4.0262  236.259 3.9617  154.080 1.3065 153.693 1.2888 0.3871460      1.835237  
1 1 1 9  14 3  o 82.207  0.5865 67.638  0.9626  66.651  1.3979  68.528  1.3274  81.637  0.8562 82.778  0.8018 -1.141792      1.172970  
1 1 1 9  14 4  o 109.218 0.7023 119.313 1.5333  118.823 2.1984  119.776 2.1397  109.000 1.0085 109.436 0.9776 -0.4367599     1.404524  
1 1 1 9  14 5  o 139.638 1.0030 194.429 2.7902  201.571 4.1637  188.608 3.7591  141.957 1.4665 137.319 1.3687 4.638107       2.006044  
1 1 1 9  14 6  o 16.360  0.8450 2.7357  0.2685  2.9757  0.3503  2.3939  0.4180  17.249  1.0153 15.471  1.3510 1.778689       1.689955  
1 1 1 9  14 7  o 111.465 0.9419 123.944 1.9160  123.468 2.2804  125.086 3.5331  111.108 1.0262 111.822 1.5798 -0.7141953     1.883847  
1 1 1 9  14 8  o 126.688 0.8275 160.353 2.0160  159.889 2.5237  161.172 3.3515  126.438 0.9980 126.937 1.3202 -0.4990997     1.654936  
1 1 1 9  14 9  o 106.354 0.7264 113.562 1.5043  115.062 1.9261  111.215 2.4086  107.260 0.8979 105.448 1.1421 1.812561       1.452742  
1 1 1 9  14 10 o 135.043 0.8569 183.670 2.2751  189.809 2.9852  175.162 3.5142  137.757 1.0835 132.329 1.3278 5.428467       1.713803  
1 1 1 9  14 11 o 70.151  0.8010 49.259  1.0064  49.304  1.1843  49.144  1.9094  70.212  0.8434 70.090  1.3621 0.1219864      1.602044  
1 1 1 9  14 12 o 106.435 0.7714 113.352 1.6285  113.615 2.1694  113.013 2.4648  106.578 1.0177 106.292 1.1594 0.2866058      1.542757  
1 1 1 9  14 13 o 138.839 1.1024 192.984 3.0103  193.449 3.9196  192.317 4.7005  139.051 1.4094 138.628 1.6954 0.4229584      2.204704  
1 1 1 9  14 14 o 127.846 0.8761 163.839 2.2250  166.419 2.9914  160.643 3.3289  128.978 1.1597 126.713 1.3136 2.265381       1.752218  
1 1 1 9  14 15 o 147.880 0.9062 218.242 2.6735  211.452 3.6311  226.282 3.9509  145.377 1.2489 150.384 1.3136 -5.007645      1.812497  
1 1 1 9  14 16 o 118.246 0.8769 139.638 2.0705  144.307 3.0314  135.556 2.8346  120.094 1.2621 116.398 1.2176 3.695969       1.753718  
1 1 1 9  14 17 o 152.513 0.9342 232.608 2.8479  228.681 3.9462  236.877 4.1142  151.172 1.3052 153.854 1.3370 -2.682449      1.868490  
1 1 1 9  14 18 o 21.271  1.0416 4.5275  0.4430  4.6345  0.6334  4.4250  0.6199  21.517  1.4719 21.025  1.4742 0.4921131      2.083199  
1 1 1 9  14 19 o 132.325 0.9200 174.709 2.3934  178.241 3.7641  172.311 3.1011  133.434 1.4105 131.217 1.1817 2.216919       1.840034  
1 1 1 9  14 20 o 79.585  0.7141 63.478  1.1231  62.695  1.7207  64.060  1.4824  79.152  1.0870 80.017  0.9263 -0.8647461     1.428116  
1 1 1 9  14 21 o 64.787  0.6976 41.937  0.8892  42.345  1.3917  41.655  1.1559  65.049  1.0697 64.524  0.8957 0.5246887      1.395229  
1 1 1 9  14 22 o 23.377  1.4934 5.7118  0.6580  4.7102  1.0767  6.3086  0.8312  21.660  2.4856 25.095  1.6561 -3.435024      2.986785  
1 1 1 9  14 23 o 28.720  1.4482 8.4224  0.8162  7.2623  1.2231  9.3538  1.0960  26.895  2.2739 30.546  1.7940 -3.651049      2.896410  
1 1 1 9  14 24 o 76.953  0.8817 59.292  1.3195  59.271  2.1307  59.306  1.6805  76.931  1.3848 76.975  1.0916 -0.4409790E-01 1.763336  
1 1 1 9  14 25 o 68.427  0.7564 47.119  1.0257  44.800  1.5375  48.979  1.3768  66.897  1.1491 69.958  0.9840 -3.060829      1.512897  
1 1 1 9  14 26 o 54.364  0.8864 29.596  0.9466  29.588  1.2285  29.607  1.4853  54.363  1.1299 54.365  1.3660 -0.2197266E-02 1.772743  
1 1 1 9  14 27 o 26.119  1.3663 6.7624  0.7061  6.2897  0.9215  7.4347  1.0989  25.033  1.8406 27.206  2.0196 -2.173069      2.732513  
1 1 1 9  14 28 o 9.4340  2.3626 0.6250  0.5926  0.0714  0.7948  1.3179  0.8893  7.4550  3.1356 11.413  3.5349 -3.957950      4.725194  
1 1 1 9  14 29 o 52.504  0.9125 27.019  0.9027  29.451  1.5970  25.878  1.0943  54.182  1.4738 50.826  1.0765 3.355236       1.825087  
1 1 1 9  14 30 o 88.548  0.9073 78.765  1.5253  78.177  2.5994  79.073  1.8836  88.257  1.4726 88.839  1.0601 -0.5820847     1.814544  
1 1 1 9  14 31 o 53.415  0.7934 28.814  0.8247  27.668  1.3154  29.557  1.0587  52.517  1.2524 54.314  0.9746 -1.797619      1.586890  
1 1 1 9  14 32 o 29.849  1.0783 8.7784  0.6259  9.7080  1.0325  8.2383  0.7870  31.058  1.6623 28.640  1.3740 2.418331       2.156643  
1 1 1 9  14 33 o 44.136  0.8550 19.644  0.7299  19.280  1.1893  19.864  0.9245  43.779  1.3583 44.493  1.0389 -0.7131233     1.710070  
1 1 1 9  14 34 o 36.584  1.0631 12.517  0.6955  15.760  1.3896  11.433  0.8034  39.452  1.7611 33.716  1.1914 5.736271       2.126213  
1 1 1 9  14 35 o 31.027  1.0137 9.6017  0.6090  10.205  1.0082  9.2550  0.7642  31.750  1.5877 30.304  1.2609 1.445541       2.027479  
1 1 1 9  14 36 o 7.0161  2.1196 0.0684  0.5116  0.1331  0.8390  0.0300  0.6455  7.5415  3.1991 6.4907  2.7813 1.050759       4.239112  
1 1 1 9  14 37 o 10.424  2.2512 1.2233  0.5197  0.8999  0.8420  1.4223  0.6606  9.5334  3.4400 11.314  2.9048 -1.780506      4.502377  
1 1 1 9  14 38 o 17.066  1.7862 3.2540  0.5514  2.7232  0.9170  3.5545  0.6901  15.593  3.0493 18.539  1.8611 -2.945698      3.572388  
1 1 1 9  14 39 f 16.558  2.0690 3.1190  0.6232  3.0352  1.0819  3.1606  0.7623  15.910  3.4952 17.206  2.2152 -1.296728      4.138010  
1 1 1 9  14 40 o 14.913  1.9665 2.7156  0.5392  1.8510  0.8660  3.2630  0.6890  12.288  3.4073 17.537  1.9645 -5.248881      3.933031  
1 1 1 9  14 41 o 11.487  2.1934 1.6869  0.5761  0.7398  0.8679  2.4331  0.7703  8.5626  3.4005 14.411  2.7715 -5.848664      4.386868  
1 1 1 9  14 42 o 15.902  2.2130 3.2165  0.6452  2.9560  1.1118  3.3487  0.7922  14.577  3.7820 17.226  2.2992 -2.649426      4.426038  
1 1 1 9  14 43 o 18.840  1.6884 4.2250  0.5970  3.5467  0.9658  4.6444  0.7595  17.062  2.8304 20.619  1.8418 -3.556829      3.376872  
1 1 1 9  14 44 o 22.825  1.9671 6.4583  0.8760  8.2832  1.2969  4.9274  1.1878  26.255  2.4699 19.394  3.0623 6.860500       3.934239  
1 1 1 9  15 0  o 56.800  0.7479 32.281  0.8492  32.281  0.8492  32.281  0.8492  56.800  0.7479 56.800  0.7479 0.000000       0.000000  
1 1 1 9  15 1  o 124.717 0.7753 155.528 1.9332  157.068 2.7738  154.073 2.6958  125.317 1.1067 124.116 1.0860 1.200356       1.550556  
1 1 1 9  15 2  o 132.829 0.8924 176.867 2.3491  173.477 3.5542  179.496 3.1302  131.695 1.3494 133.964 1.1683 -2.268997      1.784892  
1 1 1 9  15 3  o 203.646 1.1775 414.863 4.7957  416.009 6.8234  413.745 6.7417  203.923 1.6730 203.368 1.6575 0.5548859      2.355079  
1 1 1 9  15 4  o 53.468  0.5756 28.358  0.6063  27.318  0.7855  29.892  0.9537  52.265  0.7514 54.671  0.8722 -2.406071      1.151289  
1 1 1 9  15 5  o 127.762 1.0272 162.206 2.3900  160.702 2.8368  165.888 4.4369  126.756 1.1190 128.769 1.7228 -2.012436      2.054314  
1 1 1 9  15 6  o 172.312 1.2220 299.699 3.8143  303.385 4.5350  290.788 7.0521  174.156 1.3020 170.468 2.0684 3.688583       2.444098  
1 1 1 9  15 7  o 252.884 1.4771 643.614 7.3423  660.913 9.6097  619.354 11.381  257.008 1.8695 248.761 2.2875 8.247375       2.954260  
1 1 1 9  15 8  o 75.388  0.8602 56.841  1.2969  56.841  1.2969  ?       ?       75.388  0.8602 ?       ?      ?              ?         
1 1 1 9  15 9  o 118.094 0.9368 140.482 1.9631  141.638 2.3015  137.395 3.7613  119.001 0.9670 117.187 1.6048 1.814194       1.873637  
1 1 1 9  15 10 o 92.854  0.6788 85.921  1.2163  85.056  1.5270  87.423  2.0118  92.219  0.8279 93.489  1.0760 -1.269379      1.357619  
1 1 1 9  15 11 o 120.826 0.9840 147.678 2.2444  151.120 2.7687  141.082 3.8328  122.912 1.1263 118.741 1.6139 4.171555       1.968080  
1 1 1 9  15 12 o 251.549 1.5606 633.451 7.7673  632.513 10.259  634.711 11.890  251.355 2.0407 251.742 2.3616 -0.3875580     3.121120  
1 1 1 9  15 13 o 162.456 1.2984 261.777 4.0404  256.009 5.0095  272.515 6.8346  159.942 1.5660 164.971 2.0715 -5.028809      2.596809  
1 1 1 9  15 14 o 127.064 0.8428 161.425 2.0706  161.120 2.6117  161.942 3.3973  126.911 1.0290 127.218 1.3352 -0.3079376     1.685687  
1 1 1 9  15 15 o 81.549  0.8090 66.302  1.2921  65.412  1.6612  67.663  2.0559  80.863  1.0272 82.235  1.2500 -1.372124      1.617940  
1 1 1 9  15 16 o 137.327 0.9329 188.996 2.5410  190.929 3.3918  186.523 3.8362  138.135 1.2277 136.519 1.4050 1.615982       1.865815  
1 1 1 9  15 17 o 99.245  0.7042 98.513  1.3975  97.031  1.9533  100.068 2.0002  98.481  0.9917 100.009 1.0000 -1.528595      1.408384  
1 1 1 9  15 18 o 49.616  0.6345 24.632  0.6295  24.322  0.8936  24.937  0.8870  49.306  0.9062 49.926  0.8883 -0.6198730     1.268971  
1 1 1 9  15 19 o 83.190  0.7056 68.751  1.1580  72.160  1.8111  66.393  1.5060  84.918  1.0664 81.461  0.9244 3.457001       1.411232  
1 1 1 9  15 20 o 82.100  0.6614 67.424  1.0858  68.171  1.5566  66.716  1.5153  82.543  0.9429 81.658  0.9278 0.8847885      1.322854  
1 1 1 9  15 21 o 20.511  1.1270 4.2091  0.4599  4.8184  0.6647  3.6495  0.6370  21.935  1.5153 19.087  1.6687 2.847939       2.253984  
1 1 1 9  15 22 o 85.974  0.9100 74.087  1.5399  74.457  2.0099  73.560  2.3962  86.244  1.1652 85.703  1.3980 0.5408249      1.819924  
1 1 1 9  15 23 o 52.241  1.4529 27.336  1.5180  27.336  1.5180  ?       ?       52.241  1.4529 ?       ?      ?              ?         
1 1 1 9  15 24 o 32.546  0.9437 10.697  0.6049  10.044  0.9245  11.186  0.7998  31.666  1.4597 33.426  1.1964 -1.760410      1.887370  
1 1 1 9  15 25 o 43.315  0.8507 18.740  0.7356  19.548  1.0808  18.042  1.0041  44.182  1.2231 42.448  1.1827 1.734123       1.701456  
1 1 1 9  15 26 o 52.408  0.9061 27.120  0.9217  29.096  1.5202  25.971  1.1590  53.886  1.4106 50.929  1.1379 2.957767       1.812300  
1 1 1 9  15 27 o 44.918  0.8618 20.185  0.7613  20.346  1.1924  20.074  0.9890  45.062  1.3231 44.773  1.1045 0.2888832      1.723509  
1 1 1 9  15 28 o 13.755  2.2017 2.0265  0.5854  1.7678  0.9159  2.2053  0.7612  12.964  3.4650 14.547  2.7172 -1.582980      4.403352  
1 1 1 9  15 29 o 32.487  1.0853 10.654  0.6936  10.241  1.0717  10.952  0.9098  31.931  1.6781 33.044  1.3766 -1.112892      2.170535  
1 1 1 9  15 30 o 63.951  0.8906 40.455  1.0774  42.755  1.8781  39.326  1.3153  65.257  1.4390 62.644  1.0498 2.613262       1.781243  
1 1 1 9  15 31 o 92.519  0.7982 85.845  1.4307  85.755  2.3324  85.899  1.8115  92.449  1.2615 92.589  0.9782 -0.1397552     1.596328  
1 1 1 9  15 32 o 73.560  0.7984 54.327  1.1632  54.187  1.7710  54.433  1.5426  73.457  1.2054 73.662  1.0471 -0.2043304     1.596704  
1 1 1 9  15 33 o 40.644  0.9244 16.420  0.7401  17.765  1.1696  15.521  0.9557  41.998  1.3924 39.290  1.2163 2.708054       1.848828  
1 1 1 9  15 34 o 12.401  2.2755 1.6489  0.5666  1.8559  0.8596  1.4898  0.7534  13.060  3.2902 11.741  3.1444 1.319139       4.551088  
1 1 1 9  15 35 f 14.063  2.0869 2.0759  0.5647  2.7725  0.8867  1.6005  0.7325  16.040  2.8676 12.086  3.0328 3.954206       4.173854  
1 1 1 9  15 36 o 28.194  1.1469 7.9735  0.6404  9.2023  0.9937  7.1003  0.8376  30.007  1.6558 26.381  1.5876 3.626093       2.293877  
1 1 1 9  15 37 o 24.330  1.2660 6.0380  0.6113  6.5564  0.9366  5.6533  0.8069  25.204  1.8581 23.456  1.7199 1.747959       2.531908  
1 1 1 9  15 38 o 13.816  1.9979 1.9646  0.5357  3.0228  0.8846  1.3516  0.6732  16.738  2.6424 10.894  2.9974 5.844101       3.995860  
1 1 1 9  15 39 o 13.319  2.3615 2.2400  0.6197  1.8013  1.0587  2.4687  0.7644  11.905  3.8791 14.733  2.6943 -2.828430      4.722950  
1 1 1 9  15 40 o 7.9687  2.1573 0.3120  0.5159  1.3233  0.8478  -0.2827 0.6501  10.338  3.4713 5.5995  2.5623 4.738371       4.314550  
1 1 1 9  15 41 o 16.255  2.1718 3.1292  0.6437  3.3084  1.1401  3.0453  0.7799  15.965  3.6487 16.546  2.3567 -0.5817614     4.343643  
1 1 1 9  15 42 o 20.822  1.4993 4.8318  0.5972  4.8065  0.9915  4.8462  0.7482  20.453  2.4240 21.192  1.7652 -0.7398815     2.998621  
1 1 1 9  15 43 o 13.646  2.4470 2.6521  0.6778  2.2282  0.9763  3.0466  0.9418  12.203  3.6889 15.090  3.2160 -2.887493      4.893948  
1 1 1 9  15 44 o 19.271  2.1766 5.0925  0.7742  4.4146  1.2182  5.5517  1.0027  17.066  3.6744 21.475  2.3346 -4.409374      4.353280  
1 1 1 9  16 0  o 220.843 1.7998 487.939 7.9483  487.939 7.9483  487.939 7.9483  220.843 1.7998 220.843 1.7998 0.000000       0.000000  
1 1 1 9  16 1  o 111.711 0.7246 124.802 1.6186  125.528 2.3114  124.103 2.2673  112.030 1.0316 111.392 1.0177 0.6375656      1.449126  
1 1 1 9  16 2  o 293.692 1.6617 863.325 9.7603  864.430 13.833  862.230 13.773  293.879 2.3536 293.505 2.3463 0.3735046      3.323329  
1 1 1 9  16 3  o 153.118 0.9992 235.104 3.0456  241.077 4.1421  228.073 4.4935  155.243 1.3340 150.993 1.4880 4.250488       1.998453  
1 1 1 9  16 4  o 93.818  0.7105 88.075  1.3172  88.303  1.7351  87.763  2.0235  93.963  0.9233 93.673  1.0801 0.2903137      1.420971  
1 1 1 9  16 5  o 62.081  0.5805 37.737  0.6763  36.298  0.8174  40.860  1.2044  60.245  0.6784 63.917  0.9421 -3.671787      1.160954  
1 1 1 9  16 6  o 115.104 0.7708 132.307 1.7048  131.759 2.1309  133.282 2.8415  114.777 0.9283 115.431 1.2308 -0.6543045     1.541624  
1 1 1 9  16 7  o 109.424 0.7493 119.423 1.5723  118.577 1.9588  120.955 2.6360  108.884 0.8995 109.964 1.1986 -1.079514      1.498578  
1 1 1 9  16 8  o 53.481  0.8337 28.090  0.7915  27.503  0.9215  29.740  1.5452  52.439  0.8787 54.522  1.4171 -2.083344      1.667369  
1 1 1 9  16 9  o 150.138 0.9444 225.770 2.7480  226.560 3.4832  224.469 4.4720  150.494 1.1573 149.782 1.4928 0.7121887      1.888860  
1 1 1 9  16 10 o 28.696  0.7837 8.3243  0.4439  9.7411  0.6227  6.8598  0.6331  31.206  0.9977 26.186  1.2088 5.020386       1.567328  
1 1 1 9  16 11 f 78.873  0.6766 62.226  1.0559  62.220  1.3952  62.235  1.6153  78.871  0.8845 78.876  1.0240 -0.5859375E-02 1.353102  
1 1 1 9  16 12 o 21.019  1.0510 4.4125  0.4405  3.9502  0.6094  4.9185  0.6374  19.867  1.5336 22.170  1.4376 -2.302691      2.102052  
1 1 1 9  16 13 o 71.126  0.6518 50.709  0.9186  51.402  1.2236  49.814  1.3906  71.686  0.8535 70.567  0.9853 1.119049       1.303540  
1 1 1 9  16 14 f 67.458  0.6281 45.509  0.8209  45.480  1.0390  45.558  1.3391  67.431  0.7704 67.485  0.9922 -0.5317688E-01 1.256159  
1 1 1 9  16 15 o 66.734  0.6353 44.616  0.8217  44.819  1.0418  44.283  1.3365  66.938  0.7782 66.531  1.0044 0.4069672      1.270606  
1 1 1 9  16 16 o 26.801  0.9357 7.0805  0.4970  6.4130  0.6515  8.0102  0.7688  25.313  1.2868 28.289  1.3589 -2.975752      1.871482  
1 1 1 9  16 17 o 87.950  0.8334 79.627  1.3371  83.127  1.6117  71.899  2.3948  91.154  0.8841 84.745  1.4130 6.408424       1.666747  
1 1 1 9  16 18 f 69.209  0.6641 47.987  0.8948  48.201  1.1428  47.648  1.4385  69.413  0.8232 69.005  1.0423 0.4082108      1.328204  
1 1 1 9  16 19 o 93.952  0.7292 88.327  1.3305  88.322  1.6903  88.336  2.1569  93.956  0.8995 93.948  1.1480 0.7919312E-02  1.458411  
1 1 1 9  16 20 o 32.518  0.8730 10.694  0.5606  11.448  0.7529  9.7546  0.8398  33.822  1.1130 31.214  1.3452 2.607809       1.745986  
1 1 1 9  16 21 o 49.552  0.7102 24.606  0.7016  25.029  0.9596  24.121  1.0285  50.011  0.9594 49.092  1.0475 0.9189644      1.420464  
1 1 1 9  16 22 o 62.506  0.9771 39.120  1.2207  39.357  1.7611  38.902  1.6935  62.687  1.4047 62.326  1.3586 0.3603096      1.954196  
1 1 1 9  16 23 o 51.915  0.8781 26.972  0.9064  27.089  1.3589  26.879  1.2165  52.013  1.3063 51.817  1.1738 0.1951141      1.756206  
1 1 1 9  16 24 o 74.515  0.7649 55.527  1.1392  57.075  1.6496  54.116  1.5751  75.506  1.0924 73.524  1.0711 1.981621       1.529888  
1 1 1 9  16 25 o 12.659  2.1466 1.6751  0.5401  1.3417  0.7500  2.0342  0.7785  11.366  3.1771 13.952  2.8876 -2.585393      4.293259  
1 1 1 9  16 26 o 23.856  1.2895 5.7796  0.6079  6.3466  0.8268  5.1127  0.8967  25.153  1.6436 22.559  1.9874 2.593588       2.578997  
1 1 1 9  16 27 o 101.580 0.7768 103.342 1.5780  103.301 2.2479  103.382 2.2157  101.559 1.1067 101.601 1.0904 -0.4190063E-01 1.553629  
1 1 1 9  16 28 o 81.011  0.7379 65.749  1.1953  65.016  1.7008  66.465  1.6803  80.563  1.0556 81.459  1.0314 -0.8962021     1.475802  
1 1 1 9  16 29 o 49.456  0.9199 24.528  0.9094  23.402  1.2753  25.694  1.2971  48.299  1.3202 50.614  1.2814 -2.315243      1.839819  
1 1 1 9  16 30 o 32.867  1.0952 10.675  0.7136  9.1106  0.9448  12.754  1.0890  30.108  1.5691 35.627  1.5283 -5.518980      2.190348  
1 1 1 9  16 31 o 32.064  1.0255 10.256  0.6378  10.667  1.0465  10.013  0.8045  32.552  1.6074 31.577  1.2738 0.9747601      2.050979  
1 1 1 9  16 32 o 85.493  0.8723 73.588  1.3644  73.177  2.4941  73.764  1.6299  85.233  1.4631 85.754  0.9503 -0.5208054     1.744656  
1 1 1 9  16 33 o 29.509  1.1865 8.5069  0.6378  9.5547  1.2073  8.1013  0.7512  30.660  1.9689 28.358  1.3245 2.302382       2.372973  
1 1 1 9  16 34 o 13.091  2.2570 1.9233  0.5540  1.6545  1.0194  2.0359  0.6599  12.325  3.7782 13.856  2.4701 -1.530930      4.513980  
1 1 1 9  16 35 o 10.339  2.3801 0.8672  0.5438  1.9382  1.0240  0.4464  0.6418  13.039  3.7344 7.6385  2.9520 5.400730       4.760291  
1 1 1 9  16 36 o 15.075  2.0684 2.2636  0.5562  3.1967  1.0599  1.9090  0.6533  16.897  3.2525 13.253  2.5562 3.644222       4.136765  
1 1 1 9  16 37 o 14.027  2.1821 2.4188  0.5655  1.6041  1.0380  2.7626  0.6744  11.779  3.8410 16.274  2.0720 -4.494138      4.364257  
1 1 1 9  16 38 o 11.967  2.6950 1.6519  0.6133  1.8598  1.5037  1.6104  0.6718  12.124  4.5632 11.810  2.8686 0.3145933      5.389970  
1 1 1 9  16 39 o 15.749  2.3381 3.0314  0.7040  2.6123  1.1393  3.2902  0.8953  14.256  3.8890 17.241  2.5966 -2.984742      4.676202  
1 1 1 9  16 40 o 15.780  2.1482 2.9906  0.6570  3.9825  0.9468  2.0695  0.9124  18.842  2.5125 12.717  3.4852 6.125349       4.296443  
1 1 1 9  16 41 o 16.799  2.3053 3.5512  0.7417  3.6842  1.1809  3.4646  0.9531  16.525  3.6697 17.073  2.7912 -0.5483074     4.610603  
1 1 1 9  16 42 o 17.156  2.1210 3.6744  0.7078  4.0939  1.0093  3.2685  0.9928  18.462  2.7335 15.850  3.2438 2.612149       4.241949  
1 1 1 9  16 43 o 11.679  2.8492 2.2936  0.8254  2.7851  1.1777  1.8190  1.1572  12.950  4.0796 10.408  3.9785 2.542100       5.698362  
1 1 1 9  17 0  f 190.121 1.5694 361.624 5.9666  361.624 5.9666  361.624 5.9666  190.121 1.5694 190.121 1.5694 0.000000       0.000000  
1 1 1 9  17 1  o 191.514 1.2149 367.871 4.6291  376.367 6.2769  357.741 6.8542  193.951 1.6182 189.078 1.8125 4.872726       2.429766  
1 1 1 9  17 2  o 227.168 1.3523 516.807 5.9441  517.904 7.5140  514.971 9.7167  227.512 1.6514 226.824 2.1419 0.6881561      2.704581  
1 1 1 9  17 3  o 306.210 1.7937 937.779 10.593  934.649 13.310  943.186 17.495  305.568 2.1780 306.852 2.8507 -1.283356      3.587437  
1 1 1 9  17 4  o 81.485  0.6739 65.833  1.0720  63.859  1.3648  69.015  1.7323  79.905  0.8540 83.065  1.0428 -3.159966      1.347827  
1 1 1 9  17 5  o 114.497 0.8204 129.116 1.8149  123.698 2.2668  138.792 3.0292  111.206 1.0192 117.788 1.2859 -6.581230      1.640795  
1 1 1 9  17 6  o 77.163  0.6132 60.061  0.9270  62.285  1.2083  56.881  1.4451  78.915  0.7656 75.411  0.9581 3.503815       1.226425  
1 1 1 9  17 7  o 82.308  0.6397 67.772  1.0130  67.803  1.2700  67.718  1.6797  82.336  0.7712 82.279  1.0208 0.5651855E-01  1.279342  
1 1 1 9  17 8  o 33.991  0.6494 11.796  0.4291  12.781  0.5599  10.394  0.6680  35.747  0.7832 32.235  1.0361 3.511902       1.298800  
1 1 1 9  17 9  o 49.450  0.5887 24.433  0.5631  24.359  0.7106  24.557  0.9233  49.351  0.7200 49.549  0.9318 -0.1979065     1.177500  
1 1 1 9  17 10 o 99.903  0.7165 99.670  1.3804  99.204  1.7335  100.479 2.2820  99.589  0.8703 100.218 1.1385 -0.6293945     1.433073  
1 1 1 9  17 11 o 116.882 0.8316 136.858 1.9317  138.340 2.5981  135.026 2.8886  117.593 1.1047 116.170 1.2433 1.423714       1.663130  
1 1 1 9  17 12 f 26.347  1.2048 6.5689  0.5860  7.9372  1.0999  6.0266  0.6925  28.154  1.9534 24.540  1.4109 3.613422       2.409700  
1 1 1 9  17 13 o 99.827  0.7315 99.595  1.4081  99.312  1.7691  100.085 2.3261  99.639  0.8878 100.015 1.1629 -0.3757858     1.463017  
1 1 1 9  17 14 o 59.788  0.6293 35.614  0.7270  35.205  0.9140  36.317  1.1994  59.326  0.7703 60.250  0.9953 -0.9240570     1.258596  
1 1 1 9  17 15 o 147.461 0.9485 217.686 2.7087  217.763 3.4271  217.558 4.4216  147.514 1.1616 147.409 1.4998 0.1052551      1.897007  
1 1 1 9  17 16 o 77.980  0.6732 60.497  1.0120  59.579  1.2672  62.115  1.6814  77.172  0.8210 78.787  1.0671 -1.615082      1.346369  
1 1 1 9  17 17 o 140.413 0.9196 197.476 2.5066  197.838 3.1841  196.886 4.0646  140.600 1.1323 140.226 1.4493 0.3736877      1.839207  
1 1 1 9  17 18 o 72.497  0.6760 52.222  0.9453  51.232  1.1837  53.964  1.5707  71.561  0.8271 73.433  1.0695 -1.872307      1.351984  
1 1 1 9  17 19 o 69.382  0.6802 47.925  0.9116  47.251  1.1449  49.093  1.5065  68.724  0.8330 70.040  1.0755 -1.316216      1.360350  
1 1 1 9  17 20 o 45.998  0.8062 20.984  0.6823  20.688  0.8151  21.677  1.2471  45.470  0.8963 46.526  1.3402 -1.056564      1.612336  
1 1 1 9  17 21 o 49.058  1.0037 24.085  0.9848  24.085  0.9848  ?       ?       49.058  1.0037 ?       ?      ?              ?         
1 1 1 9  17 22 o 40.955  1.1793 16.633  0.9608  14.965  1.2833  18.760  1.4494  38.644  1.6604 43.266  1.6750 -4.621758      2.358556  
1 1 1 9  17 23 o 55.863  1.1625 28.709  0.9676  27.538  1.0503  35.280  2.4875  52.452  1.0012 59.275  2.0983 -6.823090      2.324902  
1 1 1 9  17 24 o 57.845  0.8134 33.684  0.8788  34.016  1.0695  32.992  1.5421  58.301  0.9173 57.390  1.3435 0.9107780      1.626776  
1 1 1 9  17 25 o 74.665  0.7665 55.839  1.1336  55.919  1.5033  55.734  1.7261  74.734  1.0058 74.596  1.1570 0.1380081      1.533012  
1 1 1 9  17 26 f 90.053  0.7423 81.094  1.3353  83.234  1.9480  79.198  1.8338  91.170  1.0684 88.936  1.0310 2.233749       1.484679  
1 1 1 9  17 27 o 23.662  1.2482 5.6580  0.5870  5.0225  0.8408  6.2622  0.8198  22.350  1.8809 24.973  1.6414 -2.622425      2.496352  
1 1 1 9  17 28 o 55.757  0.7564 31.058  0.8418  32.584  1.2391  29.749  1.1472  57.024  1.0865 54.490  1.0526 2.533638       1.512749  
1 1 1 9  17 29 o 9.8712  2.5265 0.8368  0.6425  0.9157  0.9244  0.7630  0.8935  10.135  3.6096 9.6071  3.5361 0.5282030      5.053050  
1 1 1 9  17 30 o 33.064  0.9684 10.951  0.6395  11.565  0.9357  10.412  0.8759  33.931  1.3788 32.198  1.3603 1.733124       1.936877  
1 1 1 9  17 31 o 26.820  1.1434 7.2459  0.6128  7.4193  0.8887  7.0888  0.8461  27.122  1.6383 26.517  1.5954 0.6051407      2.286761  
1 1 1 9  17 32 o 33.584  0.9706 11.264  0.6317  11.764  1.0398  10.971  0.7953  34.141  1.5228 33.027  1.2040 1.114807       1.941261  
1 1 1 9  17 33 o 11.925  2.2058 1.5251  0.5200  1.5959  0.8529  1.4833  0.6559  12.118  3.3885 11.732  2.8251 0.3858843      4.411696  
1 1 1 9  17 34 o 19.352  1.4673 3.9471  0.5379  3.5381  0.8916  4.1812  0.6746  18.447  2.4166 20.258  1.6650 -1.811016      2.934621  
1 1 1 9  17 35 f 9.2972  2.3610 0.8699  0.5510  0.4047  1.0416  1.0507  0.6493  8.7707  3.6331 9.8236  3.0162 -1.052832      4.721999  
1 1 1 9  17 36 o 16.326  1.6568 2.7146  0.5296  3.2579  0.8633  2.3867  0.6706  17.552  2.4591 15.099  2.2208 2.453009       3.313501  
1 1 1 9  17 37 o 22.851  1.2998 5.5556  0.5699  4.9350  0.9145  5.9497  0.7288  21.640  2.1130 24.062  1.5144 -2.421400      2.599607  
1 1 1 9  17 38 o 10.494  2.2229 1.4387  0.5738  0.1615  1.1004  1.9157  0.6725  8.0500  3.5407 12.939  2.6884 -4.888751      4.445706  
1 1 1 9  17 39 o 9.2596  2.3652 1.0024  0.6745  -1.4177 1.5473  1.5702  0.7495  7.2363  3.4990 11.283  3.1833 -4.046614      4.730393  
1 1 1 9  17 40 o 16.057  2.5462 3.7178  0.7029  2.6071  1.5444  4.0080  0.7894  12.916  4.6591 19.199  2.0559 -6.283559      5.092487  
1 1 1 9  17 41 o 6.6926  2.1598 -0.0720 0.6298  -0.4263 1.0947  0.1033  0.7699  6.7544  3.1701 6.6309  2.9343 0.1235585      4.319691  
1 1 1 9  17 42 o 7.2548  2.2822 0.2693  0.6868  -0.2597 1.0914  0.6161  0.8836  6.7481  3.1668 7.7614  3.2872 -1.013373      4.564468  
1 1 1 9  18 0  o 237.797 1.9333 565.862 9.1932  565.862 9.1932  565.862 9.1932  237.797 1.9333 237.797 1.9333 0.000000       0.000000  
1 1 1 9  18 1  o 113.808 0.8802 129.576 2.0035  129.362 2.8326  129.790 2.8342  113.714 1.2455 113.902 1.2442 -0.1878433     1.760444  
1 1 1 9  18 2  o 163.686 1.0232 266.473 3.1923  262.859 3.9424  273.355 5.4401  162.097 1.2161 165.275 1.6458 -3.177551      2.046312  
1 1 1 9  18 3  o 55.176  0.7366 30.363  0.8056  31.109  1.2309  29.805  1.0655  55.766  1.1037 54.587  0.9759 1.178650       1.473266  
1 1 1 9  18 4  o 193.749 1.2400 373.426 4.6994  365.081 6.0141  386.509 7.5306  191.004 1.5744 196.495 1.9162 -5.491852      2.480014  
1 1 1 9  18 5  o 147.093 0.9796 216.269 2.8436  215.161 3.7258  217.815 4.4009  146.648 1.2703 147.537 1.4914 -0.8881531     1.959107  
1 1 1 9  18 6  f 185.407 1.1341 343.834 4.0562  343.280 5.1004  344.785 6.6904  185.223 1.3768 185.590 1.8025 -0.3662720     2.268155  
1 1 1 9  18 7  o 27.537  0.7892 7.4576  0.4308  6.5859  0.5662  8.6564  0.6640  25.658  1.1034 29.416  1.1287 -3.757751      1.578401  
1 1 1 9  18 8  o 57.240  0.5942 32.877  0.6587  33.200  0.8353  32.346  1.0711  57.614  0.7249 56.865  0.9417 0.7489586      1.188457  
1 1 1 9  18 9  o 70.243  0.6160 49.526  0.8389  50.070  1.0661  48.641  1.3593  70.753  0.7534 69.732  0.9747 1.021858       1.231901  
1 1 1 9  18 10 o 48.120  0.6134 23.054  0.5681  22.772  0.7102  23.555  0.9465  47.716  0.7442 48.525  0.9753 -0.8088951     1.226828  
1 1 1 9  18 11 o 57.568  0.8575 32.716  0.9120  32.027  1.0912  34.313  1.6609  56.582  0.9643 58.554  1.4182 -1.971951      1.715012  
1 1 1 9  18 12 o 151.843 1.0136 230.622 3.0368  229.806 3.9790  231.760 4.7000  151.533 1.3129 152.153 1.5445 -0.6196899     2.027114  
1 1 1 9  18 13 o 93.236  0.7056 86.974  1.2748  86.974  1.6141  86.976  2.0784  93.241  0.8655 93.230  1.1147 0.1103973E-01  1.411254  
1 1 1 9  18 14 o 85.804  0.6868 73.691  1.1408  73.775  1.4426  73.551  1.8638  85.875  0.8399 85.733  1.0870 0.1422501      1.373692  
1 1 1 9  18 15 o 36.447  0.7339 13.373  0.5191  13.637  0.6623  12.951  0.8360  36.920  0.8969 35.973  1.1620 0.9466629      1.467876  
1 1 1 9  18 16 o 35.811  1.0093 12.293  0.6496  11.650  0.7570  14.091  1.2650  34.118  1.1094 37.504  1.6865 -3.386017      2.018663  
1 1 1 9  18 17 f 102.786 0.7641 105.517 1.5164  104.927 1.9074  106.530 2.4999  102.406 0.9313 103.165 1.2116 -0.7594681     1.528162  
1 1 1 9  18 18 o 58.355  0.6923 33.929  0.7940  33.309  1.0273  34.850  1.2515  57.698  0.8902 59.011  1.0604 -1.313053      1.384524  
1 1 1 9  18 19 f 31.327  1.0060 10.061  0.6008  10.679  0.7577  9.0145  0.9861  32.662  1.1600 29.992  1.6439 2.669760       2.011961  
1 1 1 9  18 20 o 47.029  0.8476 21.883  0.7601  21.309  0.9365  22.991  1.3013  46.143  1.0148 47.915  1.3579 -1.771492      1.695206  
1 1 1 9  18 21 o 74.562  0.9630 55.484  1.4297  57.633  2.1409  53.753  1.9207  75.857  1.4111 73.267  1.3108 2.590088       1.925992  
1 1 1 9  18 22 o 17.623  2.4896 3.5166  0.7553  3.8776  0.8842  2.5424  1.4526  19.645  2.2505 15.600  4.4415 4.045009       4.979149  
1 1 1 9  18 23 o 64.577  0.8118 41.507  0.9613  41.140  1.1470  42.373  1.7624  64.116  0.8945 65.038  1.3549 -0.9218750     1.623542  
1 1 1 9  18 24 o 66.827  0.7373 44.533  0.9584  43.944  1.2171  45.494  1.5549  66.258  0.9184 67.397  1.1536 -1.139191      1.474547  
1 1 1 9  18 25 o 102.953 0.8101 106.605 1.6289  108.299 2.0984  104.035 2.5841  104.004 1.0088 101.901 1.2679 2.103218       1.620275  
1 1 1 9  18 26 f 35.862  0.9552 12.956  0.6699  13.190  0.8656  12.605  1.0577  36.279  1.1930 35.444  1.4921 0.8351326      1.910383  
1 1 1 9  18 27 o 50.113  0.8194 25.145  0.7994  25.061  1.0190  25.279  1.2890  50.017  1.0187 50.208  1.2837 -0.1907959     1.638732  
1 1 1 9  18 28 o 29.212  1.2098 8.5795  0.7066  8.7861  1.0138  8.3844  0.9854  29.554  1.7152 28.871  1.7066 0.6826267      2.419572  
1 1 1 9  18 29 o 10.204  2.4922 0.9464  0.6276  1.2831  0.9066  0.6365  0.8697  11.245  3.5835 9.1624  3.4645 2.083053       4.984407  
1 1 1 9  18 30 o 7.6702  2.2461 0.1728  0.5569  0.0780  0.7259  0.3086  0.8682  7.0971  2.9913 8.2433  3.3515 -1.146248      4.492272  
1 1 1 9  18 31 o 21.726  1.3876 4.6955  0.5953  4.2305  0.7707  5.3832  0.9373  20.431  1.8862 23.021  2.0357 -2.590786      2.775271  
1 1 1 9  18 32 o 42.121  0.8555 17.789  0.7186  18.757  1.0664  16.983  0.9726  43.161  1.2354 41.081  1.1838 2.080109       1.711061  
1 1 1 9  18 33 o 8.5361  2.3262 0.5546  0.5577  0.6713  0.8456  0.4646  0.7420  8.9895  3.4111 8.0827  3.1637 0.9068375      4.652350  
1 1 1 9  18 34 o 8.4924  2.2382 0.5478  0.5013  1.0086  0.8368  0.2899  0.6261  9.8937  3.4430 7.0912  2.8607 2.802570       4.476338  
1 1 1 9  18 35 o 25.939  1.1416 6.9568  0.5701  6.6235  0.9298  7.1575  0.7216  25.349  1.8341 26.530  1.3600 -1.181074      2.283270  
1 1 1 9  18 36 o 28.646  1.0843 8.5584  0.5984  7.8141  0.9618  9.0285  0.7644  27.507  1.7482 29.786  1.2832 -2.279013      2.168599  
1 1 1 9  18 37 o 6.4552  1.9927 -0.0543 0.5118  -0.6609 0.8222  0.3295  0.6540  5.8145  2.7331 7.0959  2.9007 -1.281323      3.985458  
1 1 1 9  18 38 o 8.8801  2.4549 0.7528  0.6005  1.0036  1.0513  0.6314  0.7315  9.6351  3.7668 8.1251  3.1492 1.510014       4.909845  
1 1 1 9  18 39 o 17.488  2.7320 3.5715  0.8075  4.9143  1.7434  3.2048  0.9111  18.229  4.7388 16.746  2.7202 1.483171       5.464047  
1 1 1 9  18 40 o 8.5047  2.4035 0.7064  0.5710  1.3081  1.0617  0.4616  0.6773  9.7932  3.7943 7.2163  2.9513 2.576900       4.806957  
1 1 1 9  18 41 o 8.3210  2.3584 0.7528  0.6201  1.2413  0.8843  0.2801  0.8698  9.4896  3.5136 7.1523  3.1469 2.337303       4.716780  
1 1 1 9  18 42 o 11.952  2.3350 2.0302  0.5714  2.0224  0.9161  2.0351  0.7310  11.544  3.5904 12.360  2.9862 -0.8164043     4.669925  
1 1 1 9  19 0  o 185.676 1.5537 344.966 5.7687  344.966 5.7687  344.966 5.7687  185.676 1.5537 185.676 1.5537 0.000000       0.000000  
1 1 1 9  19 1  o 53.851  0.6640 28.171  0.6915  32.221  1.1644  25.964  0.8595  56.754  1.0258 50.949  0.8435 5.804562       1.328069  
1 1 1 9  19 2  o 42.904  0.6363 18.139  0.5128  17.639  0.6216  19.203  0.9071  41.995  0.7401 43.814  1.0352 -1.819107      1.272576  
1 1 1 9  19 3  o 67.036  0.6130 44.972  0.7849  45.026  0.9751  44.874  1.3226  67.095  0.7267 66.977  0.9873 0.1182861      1.225921  
1 1 1 9  19 4  o 87.777  0.6732 77.113  1.1342  77.219  1.4178  76.926  1.8903  87.864  0.8068 87.690  1.0779 0.1744308      1.346385  
1 1 1 9  19 5  o 108.294 0.7594 116.382 1.5633  114.355 1.9231  120.330 2.6845  106.922 0.8993 109.667 1.2239 -2.744453      1.518793  
1 1 1 9  19 6  o 52.348  0.6018 27.357  0.6055  27.219  0.7570  27.603  1.0090  52.167  0.7255 52.530  0.9604 -0.3627396     1.203674  
1 1 1 9  19 7  o 128.283 0.8464 165.142 2.1045  166.672 2.6719  162.641 3.4157  129.076 1.0350 127.489 1.3396 1.587334       1.692869  
1 1 1 9  19 8  o 56.560  0.6338 31.943  0.7105  31.576  0.9413  32.428  1.0833  56.185  0.8377 56.936  0.9513 -0.7509308     1.267585  
1 1 1 9  19 9  o 51.563  0.6093 26.785  0.6087  27.389  0.7752  25.814  0.9831  52.328  0.7407 50.797  0.9676 1.530804       1.218621  
1 1 1 9  19 10 o 51.844  0.8685 26.441  0.8307  25.748  0.9918  28.072  1.5208  50.731  0.9775 52.957  1.4359 -2.226585      1.737016  
1 1 1 9  19 11 o 16.954  1.3278 2.8492  0.4446  2.2732  0.5986  3.5576  0.6639  15.061  1.9874 18.846  1.7613 -3.784854      2.655524  
1 1 1 9  19 12 o 40.022  0.6741 15.996  0.5205  15.915  0.6540  16.137  0.8596  39.886  0.8199 40.158  1.0703 -0.2721901     1.348241  
1 1 1 9  19 13 o 35.695  0.7185 12.406  0.4921  11.612  0.6064  13.940  0.8422  34.068  0.8900 37.322  1.1283 -3.254326      1.437063  
1 1 1 9  19 14 o 50.622  0.6550 25.856  0.6461  26.656  0.8325  24.644  1.0246  51.619  0.8064 49.626  1.0324 1.992874       1.309981  
1 1 1 9  19 15 o 110.527 0.7890 122.179 1.6873  121.943 2.1306  122.576 2.7633  110.395 0.9650 110.659 1.2486 -0.2637939     1.578011  
1 1 1 9  19 16 o 102.793 0.7614 106.323 1.5272  108.487 1.9665  103.034 2.4242  104.127 0.9443 101.459 1.1947 2.667877       1.522790  
1 1 1 9  19 17 o 44.499  0.8872 19.813  0.7896  19.813  0.7896  ?       ?       44.499  0.8872 ?       ?      ?              ?         
1 1 1 9  19 18 o 56.979  0.7892 32.389  0.8575  32.142  1.0611  32.856  1.4559  56.674  0.9362 57.283  1.2708 -0.6091118     1.578422  
1 1 1 9  19 19 o 47.613  1.0030 22.659  0.8663  22.596  1.0271  22.815  1.6127  47.514  1.0808 47.713  1.6900 -0.1991959     2.006078  
1 1 1 9  19 20 o 54.994  0.8106 29.602  0.8407  28.338  1.0199  32.280  1.4848  53.213  0.9584 56.776  1.3076 -3.562328      1.621203  
1 1 1 9  19 21 o 59.934  1.1635 34.623  1.1000  33.795  1.2175  38.303  2.5668  58.104  1.0477 61.765  2.0779 -3.660606      2.327044  
1 1 1 9  19 22 o 32.507  1.2187 10.879  0.7451  11.500  0.9250  9.7314  1.2573  33.881  1.3651 31.134  2.0191 2.746902       2.437303  
1 1 1 9  19 23 o 25.153  1.1943 6.4195  0.5928  6.9193  0.7970  5.8005  0.8869  26.269  1.5171 24.036  1.8449 2.232834       2.388537  
1 1 1 9  19 24 o 48.174  0.7953 23.000  0.7425  22.300  0.9337  24.205  1.2246  47.195  0.9892 49.153  1.2457 -1.957817      1.590698  
1 1 1 9  19 25 o 64.607  0.7655 41.864  0.9617  42.025  1.2255  41.606  1.5513  64.783  0.9459 64.432  1.2038 0.3507919      1.530988  
1 1 1 9  19 26 o 24.725  1.2474 6.2147  0.6009  6.4803  0.7769  5.8193  0.9480  25.406  1.5290 24.045  1.9713 1.361776       2.494792  
1 1 1 9  19 27 o 71.221  0.7667 50.747  1.0626  50.424  1.3524  51.267  1.7178  70.945  0.9531 71.498  1.2013 -0.5527191     1.533466  
1 1 1 9  19 28 o 23.017  1.4426 5.3468  0.6615  5.9808  0.9483  4.7456  0.9233  24.356  1.9467 21.678  2.1296 2.677721       2.885271  
1 1 1 9  19 29 o 9.4654  2.3628 0.8179  0.5525  0.8119  0.7204  0.8264  0.8611  9.2706  3.1977 9.6602  3.4795 -0.3896103     4.725629  
1 1 1 9  19 30 o 20.576  1.4325 4.2870  0.5823  4.2319  0.7637  4.3635  0.8999  20.441  1.8679 20.711  2.1724 -0.2695122     2.865057  
1 1 1 9  19 31 o 38.339  0.9378 14.856  0.7066  15.056  0.9212  14.571  1.1013  38.682  1.1908 37.997  1.4491 0.6849670      1.875611  
1 1 1 9  19 32 o 20.521  1.4496 4.1924  0.5861  3.6335  0.7542  5.0449  0.9314  18.852  2.0002 22.190  2.0986 -3.337301      2.899161  
1 1 1 9  19 33 o 23.652  1.2564 5.8120  0.5830  4.6069  0.8329  6.9697  0.8164  21.148  1.9693 26.155  1.5607 -5.006220      2.512699  
1 1 1 9  19 34 o 19.240  1.4544 3.8304  0.5589  4.1186  0.8114  3.5703  0.7709  19.934  2.0353 18.546  2.0782 1.388107       2.908864  
1 1 1 9  19 35 o 37.054  0.9186 13.914  0.6795  14.996  0.9945  12.966  0.9307  38.402  1.2948 35.705  1.3033 2.697392       1.837158  
1 1 1 9  19 36 o 26.968  1.1248 7.5311  0.6059  7.4364  0.8752  7.6183  0.8397  26.780  1.6340 27.156  1.5461 -0.3761692     2.249522  
1 1 1 9  19 37 o 8.2002  2.2329 0.5906  0.5409  0.1760  0.7784  0.9776  0.7521  7.1110  3.0509 9.2895  3.2611 -2.178445      4.465761  
1 1 1 9  19 38 o 9.4040  2.6059 1.0002  0.7165  1.1173  0.9630  0.8550  1.0724  9.6713  3.6489 9.1368  3.7214 0.5344944      5.211860  
1 1 1 9  19 39 o 11.238  2.6972 1.7635  0.7297  1.9239  0.9638  1.5482  1.1169  11.876  3.6804 10.601  3.9439 1.275451       5.394435  
1 1 1 9  19 40 o 10.756  2.5896 1.5599  0.6435  1.3767  0.7955  1.9069  1.0946  10.157  3.3624 11.355  3.9393 -1.197849      5.179139  
1 1 1 9  19 41 o 8.4763  2.3000 0.9096  0.5840  1.3346  0.7798  0.3666  0.8813  9.7225  3.3291 7.2300  3.1745 2.492408       4.600008  
1 1 1 9  20 0  o 122.083 1.1288 149.117 2.7557  149.117 2.7557  149.117 2.7557  122.083 1.1288 122.083 1.1288 0.000000       0.000000  
1 1 1 9  20 1  o 110.789 0.7490 122.794 1.6597  122.803 2.3457  122.785 2.3486  110.793 1.0586 110.785 1.0600 0.8247375E-02  1.498047  
1 1 1 9  20 2  o 112.065 0.7554 125.637 1.6931  125.316 2.3821  125.965 2.4068  111.921 1.0642 112.210 1.0725 -0.2890930     1.510861  
1 1 1 9  20 3  o 99.073  0.7257 97.920  1.3710  97.292  1.6967  99.101  2.3271  98.622  0.8602 99.523  1.1691 -0.9007874     1.451482  
1 1 1 9  20 4  o 66.910  0.7168 45.563  0.9351  48.883  1.2220  40.872  1.4525  69.906  0.8740 63.915  1.1363 5.990902       1.433511  
1 1 1 9  20 5  o 99.449  0.7234 99.258  1.3908  100.183 1.7592  97.716  2.2712  100.075 0.8789 98.823  1.1491 1.251610       1.446724  
1 1 1 9  20 6  f 57.813  0.6109 33.422  0.6777  33.392  0.8464  33.476  1.1313  57.779  0.7324 57.846  0.9779 -0.6737137E-01 1.221725  
1 1 1 9  20 7  o 70.771  0.6279 50.167  0.8576  50.341  1.0804  49.869  1.4099  70.941  0.7615 70.601  0.9985 0.3404312      1.255764  
1 1 1 9  20 8  o 113.076 0.7782 128.365 1.7101  129.762 2.1811  126.135 2.7549  113.886 0.9576 112.265 1.2269 1.620461       1.556404  
1 1 1 9  20 9  o 22.420  0.9986 5.0251  0.4441  4.9771  0.5901  5.0878  0.6745  22.299  1.3231 22.542  1.4962 -0.2435131     1.997275  
1 1 1 9  20 10 o 49.533  0.7128 24.521  0.7057  25.310  1.0216  23.801  0.9759  50.294  1.0156 48.773  1.0005 1.521431       1.425621  
1 1 1 9  20 11 o 104.594 0.7592 109.479 1.5317  109.494 1.9267  109.454 2.5253  104.613 0.9208 104.576 1.2074 0.3758240E-01  1.518463  
1 1 1 9  20 12 o 58.138  0.8438 33.740  0.8869  33.622  1.0489  34.039  1.6613  57.969  0.9047 58.306  1.4246 -0.3364830     1.687604  
1 1 1 9  20 13 o 43.265  0.6820 18.693  0.5706  18.586  0.7193  18.873  0.9372  43.102  0.8344 43.427  1.0790 -0.3242950     1.364022  
1 1 1 9  20 14 o 6.8857  1.8146 0.1519  0.4122  0.7522  0.5164  -0.9029 0.6845  8.6773  2.6950 5.0941  2.4308 3.583174       3.629269  
1 1 1 9  20 15 o 34.494  0.7992 11.691  0.5313  11.134  0.6606  12.710  0.8942  33.357  0.9902 35.632  1.2548 -2.275085      1.598428  
1 1 1 9  20 16 o 75.928  0.8026 57.010  1.1404  55.774  1.3796  59.678  2.0266  74.657  0.9239 77.199  1.3126 -2.541962      1.605161  
1 1 1 9  20 17 o 86.044  0.9331 74.119  1.6017  73.895  2.1878  74.379  2.3513  85.908  1.2733 86.180  1.3642 -0.2727051     1.866123  
1 1 1 9  20 18 o 25.797  1.2464 6.8755  0.6159  7.5263  0.7898  5.8655  0.9838  27.413  1.4406 24.181  2.0344 3.231737       2.492747  
1 1 1 9  20 19 o 56.110  0.8136 31.368  0.8650  31.050  1.0620  31.994  1.4906  55.701  0.9533 56.520  1.3187 -0.8193893     1.627185  
1 1 1 9  20 20 f 20.743  1.3202 4.2823  0.5344  4.1657  0.6804  4.4702  0.8635  20.384  1.6689 21.102  2.0460 -0.7183743     2.640340  
1 1 1 9  20 21 o 40.518  1.0662 16.005  0.8092  15.230  0.9742  17.731  1.4533  38.994  1.2491 42.043  1.7283 -3.049023      2.132462  
1 1 1 9  20 22 o 57.108  0.7545 32.505  0.8336  32.070  1.0496  33.248  1.3719  56.602  0.9272 57.614  1.1906 -1.011223      1.509026  
1 1 1 9  20 23 o 53.199  0.7690 28.125  0.7933  27.478  1.0002  29.222  1.3026  52.390  0.9546 54.008  1.2059 -1.618484      1.537997  
1 1 1 9  20 24 o 11.704  2.2801 1.3791  0.5424  1.1476  0.6926  1.7463  0.8722  10.542  3.0883 12.866  3.3552 -2.324424      4.560130  
1 1 1 9  20 25 o 54.358  0.7863 29.642  0.8326  29.752  1.0643  29.470  1.3368  54.501  0.9764 54.216  1.2328 0.2849464      1.572652  
1 1 1 9  20 26 o 28.866  1.1059 8.1659  0.6230  7.4949  0.7857  9.3014  1.0222  27.320  1.4380 30.412  1.6805 -3.092016      2.211815  
1 1 1 9  20 27 o 23.779  1.3711 5.6619  0.6497  5.2487  0.8745  6.1708  0.9706  22.820  1.9162 24.739  1.9617 -1.918695      2.742271  
1 1 1 9  20 28 o 18.261  1.7759 3.3980  0.6459  3.7939  0.9231  3.0180  0.9042  19.319  2.3890 17.202  2.6283 2.117592       3.551789  
1 1 1 9  20 29 o 26.019  1.2275 7.0306  0.6145  7.6803  0.7925  6.0511  0.9730  27.612  1.4351 24.426  1.9918 3.185814       2.454972  
1 1 1 9  20 30 o 18.400  1.6205 3.4876  0.5834  3.5953  0.7582  3.3313  0.9135  18.797  2.0169 18.003  2.5370 0.7934780      3.240998  
1 1 1 9  20 31 o 40.613  0.8993 16.715  0.7182  17.101  0.9403  16.174  1.1129  41.212  1.1408 40.013  1.3906 1.198837       1.798655  
1 1 1 9  20 32 o 43.144  0.8762 18.919  0.7440  19.379  0.9765  18.284  1.1488  43.818  1.1142 42.470  1.3525 1.348541       1.752321  
1 1 1 9  20 33 o 6.8010  2.1092 -0.0678 0.5441  -0.0011 0.7041  -0.1667 0.8572  6.6475  2.8776 6.9545  3.0845 -0.3069777     4.218395  
1 1 1 9  20 34 o 27.567  1.0980 7.7695  0.6047  7.9350  0.8802  7.6215  0.8321  27.834  1.5812 27.301  1.5239 0.5323067      2.196061  
1 1 1 9  20 35 o 11.198  2.2361 1.4400  0.5334  1.8497  0.7761  1.0731  0.7344  12.633  3.0924 9.7641  3.2308 2.868478       4.472260  
1 1 1 9  20 36 o 16.822  1.6328 3.0593  0.5480  3.3635  0.7953  2.7843  0.7562  17.647  2.2534 15.997  2.3635 1.650349       3.265545  
1 1 1 9  20 37 o 21.912  1.3541 5.1234  0.5876  6.0849  0.8522  4.2519  0.8113  23.967  1.7778 19.857  2.0429 4.109838       2.708113  
1 1 1 9  20 38 o 8.5739  2.5619 0.3651  0.7844  1.3688  1.2008  -0.3818 1.0359  10.323  4.0279 6.8246  3.1669 3.498531       5.123745  
1 1 1 9  20 39 o 10.396  2.6346 1.4287  0.6935  0.9975  0.8911  2.0907  1.1042  8.9489  3.4743 11.844  3.9616 -2.894948      5.269238  
1 1 1 9  20 40 o 17.010  1.9880 3.7363  0.6219  4.7186  0.8422  2.5585  0.9222  20.449  2.0591 13.571  3.4013 6.878450       3.976022  
1 1 1 9  20 41 o 4.4727  1.5699 -1.3873 0.5429  -1.1952 0.7664  -1.5810 0.7693  4.6282  2.2827 4.3172  2.1560 0.3109221      3.139899  
1 1 1 9  21 0  o 50.829  1.0936 25.879  1.1106  25.879  1.1106  25.879  1.1106  50.829  1.0936 50.829  1.0936 0.000000       0.000000  
1 1 1 9  21 1  o 148.861 0.9259 221.789 2.7566  221.650 3.8899  221.929 3.9069  148.814 1.3070 148.908 1.3118 -0.9320068E-01 1.851781  
1 1 1 9  21 2  o 173.038 1.0434 299.754 3.6109  300.854 5.1222  298.666 5.0911  173.354 1.4774 172.723 1.4738 0.6310883      2.086788  
1 1 1 9  21 3  o 133.723 0.8550 178.945 2.2865  179.948 3.2524  177.964 3.2150  134.093 1.2128 133.352 1.2055 0.7406006      1.709946  
1 1 1 9  21 4  o 25.388  0.8808 6.2602  0.4293  5.8157  0.5289  7.1190  0.7351  24.108  1.0969 26.668  1.3783 -2.559855      1.761529  
1 1 1 9  21 5  o 160.785 1.0136 259.559 3.1624  261.940 4.0221  255.704 5.1179  161.777 1.2431 159.794 1.6014 1.982544       2.027255  
1 1 1 9  21 6  o 60.022  0.6251 36.086  0.7220  36.203  0.9058  35.882  1.1955  60.159  0.7528 59.885  0.9982 0.2743378      1.250253  
1 1 1 9  21 7  o 103.960 0.7501 108.645 1.5115  110.215 1.9220  106.098 2.4472  104.958 0.9156 102.962 1.1884 1.995956       1.500204  
1 1 1 9  21 8  f 99.887  0.7698 100.093 1.5321  103.240 2.0991  96.505  2.2414  101.575 1.0333 98.199  1.1412 3.375832       1.539523  
1 1 1 9  21 9  o 73.657  0.8868 54.560  1.2494  55.192  1.5592  53.427  2.0887  74.266  1.0497 73.048  1.4297 1.218475       1.773661  
1 1 1 9  21 10 o 65.269  0.6711 42.628  0.8650  42.641  1.1366  42.609  1.3333  65.285  0.8705 65.254  1.0216 0.3039551E-01  1.342186  
1 1 1 9  21 11 o 81.949  0.6803 67.120  1.0772  66.903  1.3572  67.489  1.7708  81.776  0.8298 82.121  1.0782 -0.3449173     1.360537  
1 1 1 9  21 12 o 137.312 0.9459 189.049 2.5677  190.700 3.3920  186.833 3.9297  138.028 1.2287 136.597 1.4384 1.431107       1.891802  
1 1 1 9  21 13 o 56.485  0.6662 32.009  0.7296  32.271  0.9264  31.581  1.1838  56.794  0.8156 56.175  1.0536 0.6186790      1.332435  
1 1 1 9  21 14 o 24.925  1.1326 6.0162  0.5439  5.5032  0.6718  6.9918  0.9266  23.440  1.4331 26.410  1.7542 -2.970140      2.265157  
1 1 1 9  21 15 o 38.567  1.0229 15.196  0.7265  15.696  0.8792  14.121  1.2899  39.599  1.1101 37.535  1.7183 2.064110       2.045719  
1 1 1 9  21 16 f 64.805  0.9524 42.736  1.1364  43.858  1.3724  40.288  2.0266  66.198  1.0366 63.411  1.5980 2.786846       1.904761  
1 1 1 9  21 17 o 96.237  0.8837 92.042  1.5905  90.810  1.9266  94.678  2.8183  95.254  1.0113 97.220  1.4494 -1.965256      1.767367  
1 1 1 9  21 18 o 58.358  0.8950 35.188  0.9054  36.357  1.0554  31.928  1.7623  60.275  0.8755 56.441  1.5612 3.834362       1.789941  
1 1 1 9  21 19 o 127.784 0.8883 163.662 2.2027  164.092 2.7968  162.960 3.5744  128.028 1.0923 127.541 1.4013 0.4875412      1.776683  
1 1 1 9  21 20 o 83.503  0.9384 68.413  1.4374  66.325  1.7068  73.504  2.6655  81.389  1.0485 85.617  1.5566 -4.227348      1.876836  
1 1 1 9  21 21 o 12.874  2.5174 1.5503  0.6520  1.1146  0.7972  2.4301  1.1329  10.576  3.3594 15.171  3.7503 -4.595543      5.034871  
1 1 1 9  21 22 o 61.442  0.7495 37.577  0.8911  36.916  1.1214  38.710  1.4681  60.724  0.9233 62.160  1.1809 -1.435940      1.499021  
1 1 1 9  21 23 o 12.843  2.1806 1.7589  0.5429  1.8487  0.6899  1.6129  0.8797  13.289  2.6898 12.397  3.4329 0.8917866      4.361181  
1 1 1 9  21 24 o 19.682  1.5068 3.9848  0.5699  4.2314  0.7263  3.5895  0.9194  20.515  1.7701 18.849  2.4389 1.666079       3.013534  
1 1 1 9  21 25 o 39.128  0.8992 15.251  0.6865  14.878  0.8743  15.850  1.1087  38.522  1.1348 39.734  1.3951 -1.211761      1.798384  
1 1 1 9  21 26 o 74.052  0.7624 55.016  1.0968  55.147  1.3951  54.806  1.7746  74.189  0.9403 73.915  1.2004 0.2747192      1.524839  
1 1 1 9  21 27 o 12.239  2.4341 1.5885  0.6287  1.9212  0.8899  1.2570  0.8884  13.387  3.3325 11.090  3.5487 2.297172       4.868130  
1 1 1 9  21 28 o 24.206  1.2666 5.9318  0.5990  5.9509  0.7700  5.9025  0.9534  24.286  1.5854 24.127  1.9757 0.1584187      2.533178  
1 1 1 9  21 29 o 15.343  2.0000 2.7009  0.5663  3.4078  0.7341  1.6618  0.8900  18.303  2.0055 12.384  3.4609 5.919467       3.999966  
1 1 1 9  21 30 o 63.540  0.7840 40.620  0.9753  40.586  1.2569  40.670  1.5461  63.548  0.9889 63.532  1.2168 0.1607513E-01  1.568023  
1 1 1 9  21 31 o 25.860  1.2364 7.0648  0.6161  8.1027  0.8135  5.6685  0.9435  28.253  1.4397 23.466  2.0104 4.786810       2.472738  
1 1 1 9  21 32 o 17.579  1.6595 3.3056  0.5670  3.6796  0.7504  2.8080  0.8656  18.874  1.9879 16.284  2.6578 2.589296       3.319026  
1 1 1 9  21 33 o 24.680  1.2296 6.2002  0.5992  5.8740  0.7792  6.6724  0.9373  23.936  1.6276 25.423  1.8435 -1.486649      2.459198  
1 1 1 9  21 34 o 6.5325  2.0321 -0.0566 0.5135  -0.0849 0.7408  -0.0304 0.7123  6.5349  2.8868 6.5301  2.8606 0.4842281E-02  4.064116  
1 1 1 9  21 35 o 10.891  2.2928 1.4241  0.5366  1.4689  0.7612  1.3797  0.7564  11.056  3.2373 10.726  3.2478 0.3300505      4.585662  
1 1 1 9  21 36 o 17.007  1.8337 3.3860  0.5607  1.8495  0.7858  4.9802  0.8004  12.334  3.1690 21.680  1.8459 -9.346002      3.667414  
1 1 1 9  21 37 o 10.223  2.5025 1.3103  0.6273  1.4889  0.8890  1.1331  0.8853  10.777  3.5546 9.6696  3.5237 1.107747       5.005094  
1 1 1 9  21 38 o 15.517  3.8249 3.3933  1.1810  3.3933  1.1810  ?       ?       15.517  3.8249 ?       ?      ?              ?         
1 1 1 9  21 39 o 6.6476  2.0992 0.0861  0.5767  0.3054  0.7649  -0.2029 0.8780  6.9498  3.0037 6.3455  2.9334 0.6043072      4.198491  
1 1 1 9  21 40 o 11.181  2.3332 1.7859  0.5591  1.8930  0.7725  1.6681  0.8101  11.659  3.2121 10.704  3.3850 0.9546766      4.666409  
1 1 1 9  22 0  o 15.398  2.0119 2.4931  0.6028  2.4931  0.6028  2.4931  0.6028  15.398  2.0119 15.398  2.0119 0.000000       0.000000  
1 1 1 9  22 1  o 70.418  0.6377 49.578  0.8978  50.709  1.2922  48.523  1.2482  71.193  0.9076 69.642  0.8961 1.551437       1.275430  
1 1 1 9  22 2  o 147.532 0.9235 217.770 2.7237  214.710 3.7832  221.063 3.9246  146.458 1.2916 148.606 1.3205 -2.147736      1.847091  
1 1 1 9  22 3  o 84.395  0.6686 71.234  1.1281  70.243  1.5703  72.291  1.6216  83.789  0.9370 85.001  0.9539 -1.211517      1.337140  
1 1 1 9  22 4  o 76.991  0.6509 59.291  1.0021  58.682  1.3992  59.932  1.4358  76.585  0.9135 77.396  0.9276 -0.8107224     1.301881  
1 1 1 9  22 5  o 85.145  0.6848 72.903  1.1286  74.023  1.4323  71.070  1.8328  86.018  0.8326 84.272  1.0874 1.746010       1.369567  
1 1 1 9  22 6  o 32.177  0.7716 10.455  0.4774  10.716  0.6020  10.012  0.7838  32.726  0.9198 31.627  1.2391 1.099497       1.543192  
1 1 1 9  22 7  o 45.024  0.6656 20.315  0.5810  20.415  0.7372  20.152  0.9441  45.173  0.8160 44.875  1.0519 0.2976265      1.331281  
1 1 1 9  22 8  o 56.299  0.7295 31.715  0.8213  31.020  1.1571  32.422  1.1658  55.676  1.0392 56.921  1.0241 -1.244579      1.458959  
1 1 1 9  22 9  o 133.656 0.9300 179.197 2.4658  181.809 3.2977  175.885 3.7135  134.773 1.2234 132.539 1.4009 2.233276       1.859927  
1 1 1 9  22 10 o 37.855  0.7470 14.432  0.5439  14.682  0.6845  14.004  0.8958  38.306  0.8934 37.404  1.1975 0.9019775      1.494033  
1 1 1 9  22 11 o 56.524  0.7300 32.239  0.7669  32.703  0.9303  31.254  1.3546  57.173  0.8136 55.876  1.2122 1.297081       1.459915  
1 1 1 9  22 12 o 32.082  0.9769 10.376  0.6120  10.640  0.7902  9.9814  0.9675  32.600  1.2120 31.564  1.5325 1.035501       1.953866  
1 1 1 9  22 13 o 40.533  1.0686 16.082  0.8344  15.142  1.0347  17.832  1.4110  38.885  1.3305 42.181  1.6725 -3.296337      2.137201  
1 1 1 9  22 14 o 107.103 1.1375 116.250 2.2166  118.165 2.6466  111.750 4.0567  108.643 1.2180 105.564 1.9215 3.078934       2.274998  
1 1 1 9  22 15 o 66.516  0.7934 44.398  1.0101  44.670  1.2599  43.908  1.6902  66.812  0.9428 66.220  1.2762 0.5918045      1.586738  
1 1 1 9  22 16 f 67.449  0.9501 45.368  1.2144  44.945  1.4918  46.199  2.0910  67.003  1.1132 67.896  1.5399 -0.8932114     1.900114  
1 1 1 9  22 17 f 174.933 1.1098 307.027 3.7627  308.017 4.7702  305.397 6.1217  175.356 1.3602 174.510 1.7540 0.8453522      2.219544  
1 1 1 9  22 18 o 30.817  0.9899 9.4354  0.5927  9.1888  0.7490  9.8486  0.9694  30.289  1.2363 31.344  1.5464 -1.054853      1.979855  
1 1 1 9  22 19 o 92.688  0.8206 85.985  1.5087  85.567  2.0064  86.529  2.2885  92.438  1.0853 92.938  1.2312 -0.5000916     1.641216  
1 1 1 9  22 20 o 38.001  1.1305 14.723  0.8028  15.188  0.9832  13.794  1.3905  38.936  1.2625 37.066  1.8757 1.870518       2.261028  
1 1 1 9  22 21 o 59.162  0.7562 34.946  0.8651  34.620  1.0894  35.503  1.4232  58.802  0.9263 59.522  1.1955 -0.7203865     1.512386  
1 1 1 9  22 22 o 30.323  1.0585 9.4158  0.6118  9.9047  0.7692  8.5738  1.0094  31.434  1.2234 29.212  1.7277 2.222464       2.117055  
1 1 1 9  22 23 o 12.346  2.1388 1.6785  0.5451  2.1061  0.6922  0.9803  0.8845  14.437  2.3974 10.255  3.5427 4.181840       4.277658  
1 1 1 9  22 24 o 14.638  2.0361 2.1687  0.5614  1.8930  0.7064  2.6411  0.9247  13.422  2.7265 15.854  3.0249 -2.431541      4.072290  
1 1 1 9  22 25 o 45.758  0.8444 20.951  0.7513  20.775  0.9546  21.238  1.2179  45.523  1.0484 45.993  1.3240 -0.4696236     1.688819  
1 1 1 9  22 26 o 14.963  2.0704 2.3132  0.6039  1.4586  0.8113  3.3750  0.9043  11.722  3.3134 18.205  2.4836 -6.483059      4.140881  
1 1 1 9  22 27 o 34.764  1.0658 12.178  0.7405  12.860  1.0599  11.529  1.0350  35.718  1.4837 33.811  1.5306 1.907265       2.131698  
1 1 1 9  22 28 o 20.855  1.4004 4.3953  0.5714  4.2928  0.7319  4.5553  0.9145  20.579  1.7783 21.131  2.1639 -0.5516891     2.800850  
1 1 1 9  22 29 o 42.565  0.8861 18.480  0.7379  19.440  0.9643  17.123  1.1463  43.955  1.0969 41.175  1.3920 2.779316       1.772247  
1 1 1 9  22 30 o 10.593  2.3076 1.1224  0.5487  0.6875  0.7114  1.7609  0.8621  8.6433  3.1578 12.542  3.3658 -3.899190      4.615241  
1 1 1 9  22 31 o 25.014  1.2454 6.5537  0.6051  7.1421  0.7916  5.7270  0.9384  26.481  1.4946 23.548  1.9925 2.933500       2.490759  
1 1 1 9  22 32 o 11.096  2.2552 1.4263  0.5440  1.7383  0.7042  0.9642  0.8569  12.485  2.8771 9.7061  3.4735 2.779287       4.510309  
1 1 1 9  22 33 o 31.288  1.0625 10.228  0.6434  10.927  0.8311  9.1805  1.0166  32.761  1.2684 29.815  1.7049 2.945955       2.124992  
1 1 1 9  22 34 o 7.6807  2.1879 0.4172  0.5415  0.7532  0.6974  -0.0929 0.8594  8.4965  3.1243 6.8649  3.0636 1.631651       4.375740  
1 1 1 9  22 35 f 10.081  2.2273 1.1746  0.5314  0.6315  0.7467  1.7319  0.7564  8.1580  3.1776 12.004  3.1218 -3.845608      4.454568  
1 1 1 9  22 36 o 19.622  1.6660 4.4111  0.6222  5.3829  0.8401  3.2309  0.9258  22.457  1.8705 16.788  2.7575 5.669132       3.332076  
1 1 1 9  22 37 o 9.3934  2.8039 1.0414  0.9104  1.2476  1.1619  0.7135  1.4650  9.7441  3.9110 9.0428  4.0188 0.7012415      5.607739  
1 1 1 9  22 38 o 6.7611  2.2666 -0.4332 0.7728  -0.1366 0.8932  -1.3156 1.5408  6.5564  3.0016 6.9659  3.3971 -0.4095507     4.533178  
1 1 1 9  22 39 f 7.6421  2.2280 0.6352  0.5493  0.5853  0.7507  0.6928  0.8060  7.4713  3.0890 7.8130  3.2114 -0.3417225     4.455901  
1 1 1 9  23 0  o 175.893 1.5057 309.674 5.2961  309.674 5.2961  309.674 5.2961  175.893 1.5057 175.893 1.5057 0.000000       0.000000  
1 1 1 9  23 1  o 37.935  0.7378 14.401  0.5597  14.035  0.7897  14.770  0.7933  37.450  1.0543 38.419  1.0324 -0.9690704     1.475618  
1 1 1 9  23 2  o 54.687  0.6517 29.923  0.7128  29.883  1.0043  29.963  1.0118  54.650  0.9189 54.724  0.9245 -0.7350540E-01 1.303474  
1 1 1 9  23 3  o 31.192  0.8269 9.7503  0.5150  10.332  0.7259  9.1609  0.7308  32.130  1.1297 30.253  1.2078 1.877218       1.653810  
1 1 1 9  23 4  o 146.996 0.9254 216.313 2.7206  216.426 3.8441  216.200 3.8509  147.035 1.3072 146.958 1.3102 0.7720947E-01  1.850798  
1 1 1 9  23 5  f 40.216  0.7100 16.182  0.5710  16.074  0.8003  16.293  0.8149  40.080  0.9984 40.351  1.0097 -0.2714195     1.420008  
1 1 1 9  23 6  o 68.824  0.6948 47.526  0.9499  48.588  1.2795  46.222  1.4179  69.686  0.9181 67.962  1.0432 1.723297       1.389638  
1 1 1 9  23 7  o 24.596  1.0915 6.0566  0.5359  5.5598  0.7479  6.5808  0.7683  23.558  1.5873 25.633  1.4986 -2.074621      2.182933  
1 1 1 9  23 8  o 52.174  0.7936 26.924  0.8079  25.850  1.0254  28.681  1.3118  50.823  1.0088 53.525  1.2255 -2.701859      1.587247  
1 1 1 9  23 9  o 26.133  1.0862 6.6074  0.5550  5.8007  0.7003  7.9691  0.9098  24.065  1.4551 28.201  1.6132 -4.136066      2.172463  
1 1 1 9  23 10 o 63.022  0.9218 37.958  1.0100  36.243  1.1566  43.465  2.0726  60.180  0.9610 65.864  1.5734 -5.683788      1.843650  
1 1 1 9  23 11 o 77.507  0.9660 59.873  1.3413  59.519  1.5761  60.805  2.5544  77.117  1.0219 77.896  1.6396 -0.7790756     1.932005  
1 1 1 9  23 12 o 63.296  0.8046 40.491  1.0009  42.462  1.3186  37.811  1.5376  65.138  1.0121 61.454  1.2510 3.683872       1.609209  
1 1 1 9  23 13 o 84.848  0.8054 71.402  1.2425  70.490  1.4717  73.664  2.3179  83.932  0.8767 85.764  1.3514 -1.831474      1.610846  
1 1 1 9  23 14 o 63.581  0.6960 40.483  0.8544  40.541  1.0765  40.383  1.4046  63.651  0.8456 63.512  1.1058 0.1395721      1.392068  
1 1 1 9  23 15 o 41.447  0.7882 17.306  0.6317  17.637  0.8015  16.764  1.0265  41.979  0.9547 40.915  1.2545 1.063686       1.576420  
1 1 1 9  23 16 o 65.566  0.7337 43.190  0.9491  44.022  1.2505  42.059  1.4577  66.320  0.9428 64.813  1.1246 1.507187       1.467472  
1 1 1 9  23 17 o 50.269  0.7585 25.223  0.7386  24.984  0.9325  25.625  1.2099  49.958  0.9333 50.579  1.1960 -0.6202774     1.517071  
1 1 1 9  23 18 o 132.964 0.9673 177.129 2.5487  176.911 3.3819  177.416 3.8775  132.887 1.2725 133.040 1.4573 -0.1524048     1.934633  
1 1 1 9  23 19 o 52.578  0.9795 27.946  0.9580  28.359  1.1633  27.075  1.6888  53.211  1.0931 51.944  1.6256 1.266834       1.958957  
1 1 1 9  23 20 o 6.2413  2.0440 -0.5913 0.5720  -0.2476 0.6656  -1.5619 1.1185  6.0983  2.7097 6.3843  3.0609 -0.2860613     4.088000  
1 1 1 9  23 21 o 48.879  0.7932 23.890  0.7522  23.733  0.9529  24.151  1.2255  48.677  0.9788 49.080  1.2485 -0.4026756     1.586407  
1 1 1 9  23 22 o 15.683  1.8126 2.4211  0.5568  2.1706  0.7059  2.8333  0.9056  14.651  2.4090 16.715  2.7091 -2.063161      3.625255  
1 1 1 9  23 23 o 58.861  0.7665 34.769  0.8775  34.896  1.1186  34.565  1.4147  59.018  0.9477 58.705  1.2049 0.3134804      1.532948  
1 1 1 9  23 24 o 17.605  1.6510 3.2260  0.5579  3.5058  0.7161  2.7935  0.8901  18.640  1.9207 16.569  2.6860 2.071220       3.302047  
1 1 1 9  23 25 o 33.735  0.9824 11.501  0.6438  11.677  0.8218  11.223  1.0359  34.094  1.2052 33.376  1.5519 0.7180786      1.964886  
1 1 1 9  23 26 o 24.938  1.3384 6.3018  0.6675  6.2707  0.9394  6.3336  0.9486  24.876  1.8882 24.999  1.8972 -0.1227722     2.676717  
1 1 1 9  23 27 o 35.418  0.9561 12.715  0.6612  12.988  0.8529  12.305  1.0467  35.928  1.1870 34.908  1.4992 1.019691       1.912194  
1 1 1 9  23 28 o 28.790  1.0820 8.4574  0.6096  8.7399  0.7927  8.0484  0.9538  29.423  1.3471 28.158  1.6937 1.265274       2.164095  
1 1 1 9  23 29 o 26.281  1.1770 7.1665  0.5997  7.6129  0.7746  6.4986  0.9474  27.393  1.4138 25.170  1.8821 2.223133       2.353949  
1 1 1 9  23 30 o 20.814  1.4619 4.7208  0.5736  5.5805  0.7482  3.4959  0.8932  23.377  1.6004 18.251  2.4469 5.125952       2.923828  
1 1 1 9  23 31 o 14.496  2.0036 2.3891  0.5542  2.7965  0.7284  1.8290  0.8541  16.346  2.2282 12.646  3.3305 3.699186       4.007129  
1 1 1 9  23 32 o 30.566  1.0926 9.7010  0.6489  10.112  0.8362  9.0793  1.0290  31.492  1.3277 29.641  1.7357 1.851734       2.185270  
1 1 1 9  23 33 o 7.3002  2.1678 0.2741  0.5380  0.4571  0.6899  -0.0100 0.8596  7.5697  3.0237 7.0307  3.1073 0.5389638      4.335672  
1 1 1 9  23 34 o 9.8968  2.3605 1.1634  0.5528  1.2522  0.7092  1.0259  0.8823  10.252  3.1530 9.5417  3.5137 0.7101612      4.720972  
1 1 1 9  23 35 o 21.071  1.4903 4.8653  0.6186  5.1832  0.8278  4.4635  0.9308  22.029  1.8789 20.114  2.3138 1.915005       2.980563  
1 1 1 9  23 36 o 13.097  2.6545 2.5835  0.7686  2.9359  0.9068  1.6842  1.4486  15.429  3.0469 10.765  4.3477 4.664543       5.309047  
1 1 1 9  23 37 o 10.364  2.7791 0.8800  0.7840  -0.0117 0.9214  3.2176  1.4919  6.8639  3.1127 13.864  4.6049 -7.000462      5.558187  
1 1 1 9  23 38 o 10.061  2.3986 1.3771  0.6365  2.2510  0.9153  0.5591  0.8856  12.490  3.5160 7.6324  3.2637 4.857773       4.797295  
1 1 1 9  24 0  o 67.866  1.0444 46.110  1.4168  46.110  1.4168  46.110  1.4168  67.866  1.0444 67.866  1.0444 0.000000       0.000000  
1 1 1 9  24 1  o 96.821  0.8171 93.833  1.5821  93.441  2.2219  94.235  2.2532  96.617  1.1499 97.025  1.1611 -0.4085541     1.634127  
1 1 1 9  24 2  o 64.926  0.7367 42.145  0.9561  43.602  1.3798  40.799  1.3262  66.004  1.0452 63.847  1.0385 2.156673       1.473469  
1 1 1 9  24 3  o 66.413  0.7892 44.264  1.0444  42.618  1.5275  45.709  1.4312  65.248  1.1706 67.579  1.0589 -2.330681      1.578457  
1 1 1 9  24 4  o 44.577  0.8856 19.904  0.7881  21.465  1.1222  18.386  1.1070  46.304  1.2118 42.851  1.2917 3.453022       1.771163  
1 1 1 9  24 5  o 64.759  1.1206 42.028  1.4504  41.821  2.0872  42.221  2.0169  64.602  1.6154 64.916  1.5535 -0.3134384     2.241174  
1 1 1 9  24 6  o 36.026  1.2391 13.005  0.8911  13.093  1.3025  12.929  1.2218  36.137  1.8021 35.915  1.7010 0.2220840      2.478108  
1 1 1 9  24 7  o 50.590  0.9596 25.565  0.9354  25.391  1.1729  25.870  1.5504  50.363  1.1644 50.817  1.5255 -0.4541435     1.919105  
1 1 1 9  24 8  o 117.198 1.2073 138.017 2.5083  138.436 2.9355  136.884 4.8287  117.589 1.2482 116.807 2.0670 0.7820663      2.414615  
1 1 1 9  24 9  o 47.162  0.8195 22.322  0.7540  22.527  0.9676  22.004  1.2030  47.444  1.0197 46.879  1.2831 0.5650673      1.638929  
1 1 1 9  24 10 o 40.838  0.8096 15.976  0.6111  14.921  0.7249  18.569  1.1363  38.614  0.9386 43.062  1.3194 -4.448803      1.619208  
1 1 1 9  24 11 o 33.739  0.8342 11.383  0.5434  11.344  0.6839  11.451  0.8951  33.665  1.0157 33.814  1.3236 -0.1487236     1.668466  
1 1 1 9  24 12 o 45.419  0.8142 20.931  0.6818  21.389  0.8232  19.933  1.2164  46.231  0.8903 44.607  1.3634 1.623264       1.628367  
1 1 1 9  24 13 o 70.016  0.7026 49.089  0.9520  49.156  1.2034  48.977  1.5563  70.088  0.8585 69.944  1.1125 0.1434021      1.405252  
1 1 1 9  24 14 o 14.274  1.8708 2.3061  0.4901  2.8960  0.6280  1.3876  0.7837  16.988  1.8484 11.560  3.2531 5.428771       3.741593  
1 1 1 9  24 15 f 30.453  0.9567 9.3324  0.5658  9.4586  0.7214  9.1308  0.9120  30.730  1.1738 30.177  1.5110 0.5531368      1.913352  
1 1 1 9  24 16 o 37.970  0.8522 14.478  0.6237  14.582  0.7853  14.300  1.0267  38.164  1.0288 37.776  1.3589 0.3881874      1.704444  
1 1 1 9  24 17 o 69.046  0.7764 47.748  1.0657  47.773  1.4311  47.716  1.5966  69.072  1.0359 69.020  1.1566 0.5255890E-01  1.552713  
1 1 1 9  24 18 o 77.644  0.9449 59.327  1.3424  57.742  1.5925  63.217  2.4952  75.925  1.0487 79.363  1.5720 -3.437286      1.889734  
1 1 1 9  24 19 f 31.162  1.3062 9.8005  0.7609  9.8694  0.9263  9.6575  1.3344  31.361  1.4768 30.962  2.1549 0.3990440      2.612332  
1 1 1 9  24 20 o 86.548  0.7702 75.545  1.3042  77.510  1.6905  72.657  2.0498  87.967  0.9609 85.128  1.2039 2.838989       1.540383  
1 1 1 9  24 21 o 22.153  1.3312 4.8074  0.5742  4.3936  0.7210  5.5248  0.9494  20.898  1.7251 23.407  2.0280 -2.509396      2.662481  
1 1 1 9  24 22 o 15.664  1.7827 2.4090  0.5460  2.1415  0.6896  2.8585  0.8939  14.547  2.3702 16.781  2.6635 -2.233730      3.565367  
1 1 1 9  24 23 o 55.437  0.7753 31.088  0.8375  32.039  1.0792  29.648  1.3281  56.534  0.9545 54.341  1.2220 2.193253       1.550557  
1 1 1 9  24 24 o 60.847  0.7701 37.140  0.9123  37.045  1.1633  37.291  1.4703  60.773  0.9571 60.921  1.2067 -0.1471977     1.540167  
1 1 1 9  24 25 o 8.3888  2.3477 0.3312  0.6094  0.8235  0.8734  -0.1358 0.8506  9.6271  3.5006 7.1506  3.1293 2.476473       4.695359  
1 1 1 9  24 26 o 47.822  0.9334 23.017  0.8920  24.339  1.2864  21.793  1.2380  49.146  1.3087 46.499  1.3313 2.647858       1.866830  
1 1 1 9  24 27 f 16.594  1.8577 3.0405  0.5702  3.6259  0.7520  2.2484  0.8747  18.834  1.9963 14.354  3.1335 4.480978       3.715351  
1 1 1 9  24 28 o 31.291  1.0293 9.9061  0.6263  9.7727  0.7954  10.124  1.0161  31.071  1.2799 31.512  1.6122 -0.4410744     2.058506  
1 1 1 9  24 29 o 13.354  2.1026 1.9944  0.5394  2.0680  0.6967  1.8842  0.8521  13.795  2.6200 12.913  3.2894 0.8826513      4.205279  
1 1 1 9  24 30 o 22.329  1.3456 5.2857  0.5792  5.7669  0.7498  4.5741  0.9118  23.736  1.5795 20.923  2.1789 2.813267       2.691220  
1 1 1 9  24 31 o 33.077  1.0199 11.367  0.6584  12.140  0.8618  10.283  1.0204  34.544  1.2474 31.611  1.6140 2.933468       2.039830  
1 1 1 9  24 32 o 18.792  1.5924 3.8868  0.5775  4.2427  0.7516  3.3739  0.9023  20.073  1.8722 17.511  2.5764 2.562138       3.184845  
1 1 1 9  24 33 o 8.1568  2.2788 0.5441  0.5418  0.3249  0.6940  0.8861  0.8668  7.1879  2.9708 9.1257  3.4564 -1.937878      4.557672  
1 1 1 9  24 34 o 7.8249  2.2637 0.4716  0.5447  0.3177  0.6832  0.7402  0.9025  7.0315  2.9293 8.6184  3.4520 -1.586951      4.527347  
1 1 1 9  24 35 o 8.5392  2.4583 0.6946  0.7253  1.2106  0.8459  -0.7381 1.4093  9.7399  3.4545 7.3386  3.4985 2.401244       4.916645  
1 1 1 9  24 36 o 6.8919  2.2102 -0.0211 0.6615  0.2159  0.8561  -0.3723 1.0420  7.1027  3.1235 6.6812  3.1280 0.4215384      4.420476  
1 1 1 9  24 37 o 9.7896  2.5102 1.3974  0.6382  1.2284  0.9062  1.5637  0.8991  9.2932  3.5298 10.286  3.5699 -0.9927263     5.020341  
1 1 1 9  24 38 o 8.1692  2.2707 0.9023  0.5471  1.0370  0.7702  0.7650  0.7774  8.5496  3.2522 7.7888  3.1697 0.7607417      4.541349  
1 1 1 9  25 1  f 102.975 1.0093 106.203 2.0786  106.578 2.9398  105.829 2.9395  103.157 1.4249 102.793 1.4298 0.3637543      2.018598  
1 1 1 9  25 2  o 80.244  0.8993 64.422  1.4425  63.072  2.0005  65.883  2.0819  79.370  1.2602 81.118  1.2832 -1.747490      1.798565  
1 1 1 9  25 3  o 14.803  2.0894 2.2604  0.6058  1.4433  0.8325  3.1799  0.8831  11.815  3.3620 17.791  2.4819 -5.976022      4.178848  
1 1 1 9  25 4  o 102.539 1.0536 105.316 2.1603  105.585 3.0863  105.057 3.0248  102.666 1.5031 102.412 1.4768 0.2539291      2.107158  
1 1 1 9  25 5  o 52.835  1.3547 27.955  1.4315  27.955  1.4315  ?       ?       52.835  1.3547 ?       ?      ?              ?         
1 1 1 9  25 6  o 23.192  1.1001 5.3824  0.5064  6.3285  0.7343  4.5248  0.6992  25.135  1.4607 21.248  1.6452 3.886477       2.200124  
1 1 1 9  25 7  o 98.726  0.8009 97.847  1.5708  100.115 2.1169  95.069  2.3433  100.009 1.0584 97.443  1.2024 2.566345       1.601838  
1 1 1 9  25 8  o 49.937  0.7073 24.944  0.6829  24.899  0.8614  25.021  1.1203  49.882  0.8635 49.992  1.1205 -0.1095505     1.414577  
1 1 1 9  25 9  o 103.866 0.8283 107.597 1.6940  105.674 2.2008  110.391 2.6537  102.743 1.0710 104.989 1.2638 -2.245819      1.656566  
1 1 1 9  25 10 o 12.987  1.8969 1.7313  0.4656  1.6386  0.5896  1.8848  0.7588  12.557  2.4344 13.417  2.9096 -0.8600693     3.793707  
1 1 1 9  25 11 o 44.191  0.7598 19.573  0.6505  19.642  0.8242  19.459  1.0594  44.301  0.9303 44.082  1.2017 0.2191277      1.519670  
1 1 1 9  25 12 o 84.304  0.7337 70.752  1.1875  69.737  1.4793  72.592  1.9915  83.472  0.8861 85.136  1.1696 -1.663780      1.467366  
1 1 1 9  25 13 o 26.698  1.0466 7.0557  0.5380  6.8250  0.6701  7.4744  0.9026  26.099  1.2838 27.296  1.6534 -1.196306      2.093253  
1 1 1 9  25 14 o 90.314  0.7507 81.920  1.3141  82.702  1.6685  80.643  2.1323  90.898  0.9178 89.731  1.1882 1.167229       1.501386  
1 1 1 9  25 15 o 29.724  0.9954 8.9864  0.5693  9.3667  0.7220  8.3616  0.9256  30.578  1.1806 28.869  1.6030 1.708694       1.990869  
1 1 1 9  25 16 o 44.042  1.0314 19.732  0.8386  20.192  1.0143  18.738  1.4910  44.892  1.1297 43.191  1.7260 1.701416       2.062822  
1 1 1 9  25 17 o 54.045  0.9612 29.435  0.9670  29.684  1.1729  28.907  1.7085  54.433  1.0774 53.658  1.5920 0.7754593      1.922315  
1 1 1 9  25 18 o 60.587  0.9464 36.651  1.0635  36.367  1.2808  37.282  1.9086  60.246  1.0629 60.929  1.5662 -0.6832771     1.892862  
1 1 1 9  25 19 o 36.227  0.9232 13.266  0.6497  13.600  0.8315  12.743  1.0410  36.832  1.1288 35.622  1.4612 1.209915       1.846381  
1 1 1 9  25 20 o 45.655  0.8142 20.737  0.7197  20.265  0.9055  21.546  1.1861  44.970  1.0068 46.340  1.2798 -1.370033      1.628339  
1 1 1 9  25 21 o 13.606  2.1846 2.3233  0.5841  2.9420  0.6904  0.7653  1.0957  17.069  2.0225 10.143  3.8730 6.926520       4.369264  
1 1 1 9  25 22 o 9.8782  2.3162 0.8478  0.5380  0.4815  0.6843  1.4409  0.8706  8.0586  3.0655 11.698  3.4729 -3.639175      4.632315  
1 1 1 9  25 23 o 14.053  2.0347 2.0750  0.5408  1.9841  0.6874  2.2225  0.8759  13.711  2.6012 14.396  3.1295 -0.6854067     4.069380  
1 1 1 9  25 24 o 54.156  0.8373 29.559  0.9034  30.269  1.2334  28.738  1.3270  54.874  1.1238 53.437  1.2416 1.436291       1.674680  
1 1 1 9  25 25 o 37.782  1.0108 14.411  0.7638  14.613  1.0825  14.211  1.0778  38.047  1.4226 37.517  1.4364 0.5301361      2.021627  
1 1 1 9  25 26 o 24.610  1.2671 6.4697  0.5909  7.4861  0.7664  4.9801  0.9278  27.198  1.4089 22.023  2.1065 5.175344       2.534264  
1 1 1 9  25 27 o 8.6178  2.2738 0.6604  0.5198  0.6697  0.6683  0.6461  0.8269  8.4550  3.0633 8.7806  3.3611 -0.3256702     4.547617  
1 1 1 9  25 28 o 9.6848  2.2947 0.9159  0.5213  0.6215  0.6658  1.3822  0.8380  8.2535  3.0502 11.116  3.4291 -2.862761      4.589398  
1 1 1 9  25 29 o 24.973  1.2057 6.3248  0.5902  6.0009  0.7549  6.8341  0.9467  24.217  1.5587 25.728  1.8398 -1.511715      2.411322  
1 1 1 9  25 30 o 9.8628  2.1374 1.0710  0.5387  1.7393  0.7006  0.1049  0.8424  12.395  2.8788 7.3306  3.1601 5.064508       4.274746  
1 1 1 9  25 31 o 26.473  1.1769 7.1813  0.6084  6.7591  0.7716  7.8754  0.9893  25.557  1.5095 27.389  1.8059 -1.831812      2.353702  
1 1 1 9  25 32 o 25.301  1.2719 6.9366  0.6160  7.6550  0.7951  5.8577  0.9744  27.203  1.4614 23.399  2.0821 3.804516       2.543767  
1 1 1 9  25 33 o 7.7870  2.0559 0.3769  0.5467  1.2311  0.6933  -1.0275 0.8890  10.034  3.1238 5.5403  2.6738 4.493311       4.111896  
1 1 1 9  25 34 o 7.7572  2.4529 0.2398  0.7246  0.4008  0.8342  -0.2553 1.4630  7.5473  3.1951 7.9671  3.7226 -0.4197750     4.905729  
1 1 1 9  25 35 o 8.5812  2.3502 0.8419  0.6293  1.2930  0.7848  0.0293  1.0533  9.8881  3.3397 7.2744  3.3074 2.613687       4.700307  
1 1 1 9  25 36 o 19.984  1.4747 4.5306  0.5869  4.1125  0.8315  4.9456  0.8284  18.936  2.1955 21.031  1.9695 -2.094358      2.949457  
1 1 1 9  25 37 o 8.4675  2.3934 0.9475  0.6331  0.4935  0.8809  1.4327  0.9106  7.3265  3.1955 9.6086  3.5639 -2.282125      4.786711  
1 1 1 9  26 0  o 35.901  1.1733 12.939  0.8405  12.939  0.8405  12.939  0.8405  35.901  1.1733 35.901  1.1733 0.000000       0.000000  
1 1 1 9  26 1  o 38.763  0.7904 15.001  0.6113  16.558  0.8886  13.602  0.8422  40.669  1.0925 36.858  1.1425 3.811024       1.580773  
1 1 1 9  26 2  f 35.643  0.9702 12.752  0.6903  12.056  0.9880  13.416  0.9647  34.689  1.4242 36.598  1.3180 -1.909309      1.940453  
1 1 1 9  26 3  o 44.572  0.8661 19.886  0.7708  18.374  1.0769  21.474  1.1039  42.834  1.2570 46.310  1.1919 -3.475925      1.732227  
1 1 1 9  26 4  o 57.111  0.8097 32.635  0.9243  33.231  1.3353  32.087  1.2808  57.611  1.1589 56.612  1.1312 0.9992065      1.619486  
1 1 1 9  26 5  o 73.865  0.6902 54.580  1.0193  53.518  1.4200  55.709  1.4639  73.124  0.9710 74.606  0.9811 -1.481613      1.380312  
1 1 1 9  26 6  o 43.731  0.7434 19.135  0.6500  18.499  0.9095  19.798  0.9292  42.989  1.0579 44.473  1.0447 -1.484364      1.486769  
1 1 1 9  26 7  o 51.278  0.7108 26.274  0.7282  27.894  1.0536  24.791  1.0077  52.790  0.9979 49.767  1.0124 3.023712       1.421545  
1 1 1 9  26 8  o 17.658  1.5544 3.0657  0.5373  2.2902  0.7096  4.1083  0.8228  15.090  2.3511 20.226  2.0339 -5.135390      3.108815  
1 1 1 9  26 9  o 64.262  0.7120 40.925  0.8734  39.979  1.0782  42.733  1.4898  63.202  0.8530 65.321  1.1403 -2.118786      1.424045  
1 1 1 9  26 10 o 35.945  0.8553 12.874  0.5942  12.682  0.7468  13.205  0.9809  35.589  1.0492 36.300  1.3511 -0.7117424     1.710616  
1 1 1 9  26 11 o 56.358  0.7291 31.648  0.7912  31.247  0.9898  32.359  1.3169  55.874  0.8857 56.843  1.1584 -0.9684525     1.458178  
1 1 1 9  26 12 o 96.116  0.8017 92.086  1.5087  90.438  1.9364  94.632  2.4067  95.041  1.0187 97.191  1.2381 -2.150513      1.603343  
1 1 1 9  26 13 o 77.429  0.8855 61.076  1.2027  62.195  1.4047  58.004  2.3275  78.821  0.8911 76.037  1.5305 2.783691       1.770995  
1 1 1 9  26 14 o 27.932  1.0574 7.8193  0.5709  7.7918  0.7196  7.8659  0.9377  27.878  1.2905 27.986  1.6753 -0.1080170     2.114701  
1 1 1 9  26 15 o 22.391  1.6073 5.2102  0.6618  5.4812  0.8049  4.6447  1.1629  23.357  1.7231 21.426  2.7137 1.930794       3.214564  
1 1 1 9  26 16 o 23.234  1.6478 5.7679  0.6911  6.2962  0.8398  4.6599  1.2162  25.031  1.6776 21.436  2.8367 3.594250       3.295605  
1 1 1 9  26 17 o 41.692  1.0241 17.671  0.7427  17.901  0.8625  17.011  1.4603  42.266  1.0204 41.117  1.7758 1.149109       2.048108  
1 1 1 9  26 18 o 34.875  0.9357 12.434  0.6278  13.127  0.7993  11.319  1.0142  36.185  1.1045 33.566  1.5108 2.619549       1.871434  
1 1 1 9  26 19 o 10.045  2.2905 0.9945  0.5113  0.9510  0.6463  1.0674  0.8361  9.6730  3.0171 10.416  3.4472 -0.7434654     4.581051  
1 1 1 9  26 20 o 28.130  1.0663 7.8507  0.5869  7.4498  0.7475  8.4948  0.9477  27.223  1.3730 29.038  1.6318 -1.815184      2.132561  
1 1 1 9  26 21 o 20.771  1.3965 4.4520  0.5598  4.7270  0.7179  4.0254  0.8943  21.643  1.6586 19.898  2.2472 1.745577       2.792956  
1 1 1 9  26 22 o 13.238  2.1085 1.8871  0.5360  1.9297  0.6887  1.8217  0.8535  13.494  2.6462 12.982  3.2833 0.5121107      4.216934  
1 1 1 9  26 23 o 35.155  0.9456 12.647  0.6440  13.313  0.8275  11.625  1.0254  36.384  1.1372 33.926  1.5112 2.458004       1.891286  
1 1 1 9  26 24 o 62.298  0.8592 39.095  1.0703  39.483  1.5301  38.723  1.4978  62.599  1.2221 61.998  1.2080 0.6006355      1.718376  
1 1 1 9  26 25 o 12.642  2.2037 1.8034  0.5582  2.1050  0.7433  1.4135  0.8452  13.941  2.7640 11.343  3.4330 2.598286       4.407406  
1 1 1 9  26 26 o 17.840  1.5436 3.2679  0.5407  3.1217  0.6950  3.4923  0.8608  17.393  1.9978 18.287  2.3536 -0.8943291     3.087193  
1 1 1 9  26 27 o 11.015  2.2602 1.2874  0.5233  0.9759  0.6692  1.7777  0.8396  9.5220  3.0833 12.509  3.3057 -2.986596      4.520458  
1 1 1 9  26 28 o 17.938  1.5480 3.4138  0.5394  3.5903  0.6978  3.1517  0.8503  18.630  1.8729 17.246  2.4653 1.383827       3.095994  
1 1 1 9  26 29 o 16.080  1.7284 2.7039  0.5470  2.3996  0.7012  3.1767  0.8741  15.001  2.3373 17.160  2.5470 -2.159242      3.456887  
1 1 1 9  26 30 o 8.0994  2.2373 0.5937  0.5328  0.7807  0.6916  0.3207  0.8359  8.5715  3.1152 7.6272  3.2121 0.9442949      4.474616  
1 1 1 9  26 31 o 21.047  1.4160 4.6113  0.5823  4.2280  0.7366  5.2496  0.9507  20.011  1.8406 22.084  2.1524 -2.073208      2.832064  
1 1 1 9  26 32 o 21.855  1.4222 5.0317  0.6044  4.6668  0.7598  5.6608  0.9976  20.949  1.8134 22.761  2.1915 -1.812759      2.844490  
1 1 1 9  26 33 o 14.150  2.8685 2.4838  0.7731  1.9793  0.8959  3.9559  1.5303  12.229  3.4900 16.071  4.5534 -3.841727      5.737052  
1 1 1 9  26 34 o 13.482  2.4505 2.5314  0.6676  2.7807  0.8410  2.1065  1.0978  15.031  2.9012 11.933  3.9501 3.098587       4.901049  
1 1 1 9  26 35 o 17.433  1.9021 3.7321  0.6330  3.8201  0.8298  3.6097  0.9789  18.156  2.2852 16.711  3.0414 1.445688       3.804273  
1 1 1 9  26 36 o 7.5048  2.3358 0.5138  0.6534  0.4759  0.7991  0.5903  1.1349  7.1713  3.0844 7.8383  3.5087 -0.6670084     4.671688  
1 1 1 9  27 0  o 43.770  1.7488 19.282  1.5256  19.282  1.5256  19.282  1.5256  43.770  1.7488 43.770  1.7488 0.000000       0.000000  
1 1 1 9  27 1  o 72.561  0.9597 52.671  1.3354  53.064  2.2356  52.454  1.6651  72.750  1.5365 72.372  1.1504 0.3778305      1.919438  
1 1 1 9  27 2  o 42.809  0.9028 18.343  0.7724  18.790  1.1171  17.934  1.0692  43.306  1.2898 42.311  1.2635 0.9957275      1.805520  
1 1 1 9  27 3  o 46.144  0.7519 21.303  0.6936  21.952  0.9987  20.698  0.9640  46.822  1.0665 45.466  1.0601 1.356342       1.503735  
1 1 1 9  27 4  o 62.711  0.6980 39.369  0.8754  39.105  1.2316  39.639  1.2447  62.498  0.9853 62.923  0.9890 -0.4253654     1.396048  
1 1 1 9  27 5  o 96.118  0.8002 92.213  1.5216  94.602  2.3438  90.472  2.0004  97.181  1.2059 95.055  1.0522 2.125809       1.600420  
1 1 1 9  27 6  o 74.214  0.7071 55.138  1.0495  54.861  1.4756  55.421  1.4929  74.026  0.9967 74.402  1.0032 -0.3764801     1.414172  
1 1 1 9  27 7  f 74.480  0.7077 55.534  1.0542  55.786  1.4928  55.284  1.4888  74.648  0.9999 74.311  1.0017 0.3368454      1.415362  
1 1 1 9  27 8  o 70.653  0.7076 49.975  0.9998  50.343  1.4161  49.609  1.4119  70.913  0.9985 70.393  1.0028 0.5195160      1.415171  
1 1 1 9  27 9  o 79.586  0.7308 63.390  1.1206  63.296  1.4069  63.553  1.8535  79.520  0.8846 79.653  1.1635 -0.1332169     1.461579  
1 1 1 9  27 10 o 96.605  0.7783 93.555  1.4515  93.752  1.8287  93.219  2.3861  96.765  0.9449 96.446  1.2370 0.3188858      1.556633  
1 1 1 9  27 11 o 18.114  1.4549 3.2386  0.5155  3.0169  0.6545  3.6011  0.8369  17.322  1.8891 18.906  2.2132 -1.584074      2.909797  
1 1 1 9  27 12 o 44.656  0.8507 20.019  0.7545  20.267  1.0127  19.709  1.1311  44.974  1.1259 44.339  1.2756 0.6357536      1.701402  
1 1 1 9  27 13 o 89.922  0.9604 81.449  1.5966  82.011  1.9247  80.209  2.8589  90.475  1.0636 89.369  1.5995 1.106003       1.920867  
1 1 1 9  27 14 o 21.772  1.6932 4.8058  0.6736  4.8291  0.8047  4.7511  1.2312  21.908  1.8365 21.637  2.8451 0.2704411      3.386345  
1 1 1 9  27 15 o 52.807  0.9821 27.880  0.9530  27.708  1.1397  28.281  1.7377  52.577  1.0838 53.037  1.6381 -0.4603539     1.964240  
1 1 1 9  27 16 o 29.320  1.0355 8.7701  0.5820  9.1446  0.7346  8.1390  0.9536  30.194  1.2165 28.447  1.6761 1.747425       2.071061  
1 1 1 9  27 17 o 9.8100  2.2317 0.9732  0.5149  1.2563  0.6572  0.5235  0.8283  10.917  2.9430 8.7035  3.3557 2.213124       4.463400  
1 1 1 9  27 18 f 48.075  0.7936 23.116  0.7434  22.855  0.9472  23.533  1.1997  47.743  0.9920 48.408  1.2391 -0.6656189     1.587281  
1 1 1 9  27 19 o 19.666  1.4523 4.0753  0.5427  4.5529  0.6955  3.3314  0.8680  21.246  1.6367 18.085  2.3996 3.160831       2.904657  
1 1 1 9  27 20 o 28.786  1.0652 8.6103  0.5891  9.4950  0.7609  7.2863  0.9308  30.727  1.2382 26.844  1.7336 3.882648       2.130398  
1 1 1 9  27 21 o 16.786  1.6376 2.9106  0.5328  3.0094  0.6819  2.7558  0.8536  17.206  1.9816 16.367  2.6076 0.8383026      3.275107  
1 1 1 9  27 22 o 26.587  1.1109 7.1710  0.5755  7.2443  0.7376  7.0568  0.9202  26.796  1.3763 26.377  1.7442 0.4194431      2.221829  
1 1 1 9  27 23 o 18.276  1.6587 3.4589  0.6028  3.0416  0.8513  3.8786  0.8538  17.132  2.4845 19.420  2.1982 -2.287941      3.317332  
1 1 1 9  27 24 o 8.4698  2.2922 0.4237  0.5903  -0.2259 0.8307  1.0860  0.8388  6.7645  3.0156 10.175  3.4529 -3.410654      4.584354  
1 1 1 9  27 25 o 10.744  2.2141 1.1784  0.5096  0.7773  0.6500  1.8183  0.8210  8.7759  3.0364 12.712  3.2231 -3.936288      4.428114  
1 1 1 9  27 26 o 7.4990  2.1512 0.3387  0.5012  0.4365  0.6497  0.1949  0.7877  7.5805  2.9617 7.4176  3.1207 0.1629515      4.302361  
1 1 1 9  27 27 f 12.782  2.1180 1.8291  0.5237  1.7633  0.6730  1.9300  0.8336  12.586  2.7496 12.979  3.2223 -0.3927927     4.235984  
1 1 1 9  27 28 o 8.4355  2.2543 0.6312  0.5203  0.3952  0.6783  0.9687  0.8111  7.4206  2.9841 9.4504  3.3797 -2.029836      4.508629  
1 1 1 9  27 29 o 13.562  2.1321 2.0869  0.5552  1.7433  0.7098  2.6282  0.8909  12.184  2.9419 14.939  3.0869 -2.754623      4.264253  
1 1 1 9  27 30 o 8.0347  2.2207 0.4022  0.5366  -0.0831 0.6843  1.1769  0.8646  6.1544  2.7405 9.9150  3.4950 -3.760674      4.441315  
1 1 1 9  27 31 o 6.5634  2.0878 -0.1257 0.5672  -0.2925 0.7428  0.1076  0.8784  5.9579  2.7316 7.1690  3.1582 -1.211090      4.175633  
1 1 1 9  27 32 o 7.0837  2.3526 -0.2956 0.7348  -0.3150 0.8465  -0.2364 1.4794  6.2136  2.8755 7.9538  3.7244 -1.740294      4.705253  
1 1 1 9  27 33 o 6.7868  2.2010 -0.1827 0.6357  -0.4300 0.7777  0.3154  1.1038  5.7381  2.6893 7.8355  3.4851 -2.097389      4.402048  
1 1 1 9  27 34 o 6.4912  2.0574 0.0969  0.5379  0.0513  0.6801  0.1729  0.8790  6.0984  2.7234 6.8840  3.0845 -0.7855520     4.114745  
1 1 1 9  27 35 o 6.3140  2.0384 0.0207  0.5493  -0.0633 0.6831  0.1745  0.9239  5.7906  2.6410 6.8374  3.1058 -1.046735      4.076847  
1 1 1 9  28 0  o 62.038  1.2240 38.566  1.5174  38.566  1.5174  38.566  1.5174  62.038  1.2240 62.038  1.2240 0.000000       0.000000  
1 1 1 9  28 1  o 42.072  0.9482 17.770  0.7965  18.600  1.1130  16.899  1.1403  43.084  1.2917 41.060  1.3885 2.023098       1.896426  
1 1 1 9  28 2  o 45.186  0.9291 20.496  0.8381  21.711  1.1776  19.248  1.1931  46.549  1.2649 43.823  1.3613 2.726215       1.858192  
1 1 1 9  28 3  o 33.466  1.0983 11.248  0.7341  11.594  1.0225  10.880  1.0546  34.001  1.5036 32.931  1.6012 1.070026       2.196551  
1 1 1 9  28 4  o 30.282  1.1702 9.2542  0.7044  10.253  0.9854  8.2104  1.0073  31.969  1.5412 28.594  1.7614 3.375101       2.340478  
1 1 1 9  28 5  o 12.470  2.4244 1.6347  0.6331  1.9823  0.8789  1.2598  0.9128  13.706  3.2510 11.234  3.5974 2.472597       4.848772  
1 1 1 9  28 6  f 70.313  0.8755 49.577  1.2305  50.559  1.7232  48.555  1.7577  71.027  1.2130 69.599  1.2628 1.427917       1.750998  
1 1 1 9  28 7  o 50.051  0.8618 25.279  0.8516  23.936  1.2937  26.307  1.1312  48.859  1.3239 51.242  1.1038 -2.383316      1.723629  
1 1 1 9  28 8  o 88.990  0.9030 79.286  1.6054  77.219  2.2096  81.598  2.3365  87.766  1.2588 90.214  1.2950 -2.447952      1.805976  
1 1 1 9  28 9  o 35.490  1.1298 12.590  0.8001  11.608  1.0912  13.730  1.1765  34.000  1.6047 36.979  1.5908 -2.978672      2.259542  
1 1 1 9  28 10 o 19.472  1.8532 3.8607  0.6509  3.8944  0.7716  3.7776  1.2124  19.670  1.9613 19.274  3.1450 0.3955135      3.706481  
1 1 1 9  28 11 o 64.866  0.9292 42.534  1.1076  43.044  1.3307  41.382  1.9984  65.546  1.0150 64.187  1.5567 1.359711       1.858379  
1 1 1 9  28 12 o 33.438  1.2117 10.885  0.7402  10.393  0.8738  12.134  1.3930  32.180  1.3577 34.696  2.0074 -2.516445      2.423414  
1 1 1 9  28 13 o 30.019  1.2998 9.1343  0.7174  9.2306  0.8622  8.9176  1.2935  30.319  1.4218 29.719  2.1763 0.6005135      2.599601  
1 1 1 9  28 14 o 32.784  1.1696 10.266  0.6579  9.7892  0.7486  11.883  1.3794  31.240  1.1981 34.327  2.0092 -3.086132      2.339285  
1 1 1 9  28 15 o 33.843  0.9354 11.497  0.6125  11.484  0.7738  11.519  1.0025  33.835  1.1434 33.851  1.4808 -0.1631165E-01 1.870869  
1 1 1 9  28 16 o 54.252  0.7619 29.679  0.8041  30.191  1.0292  28.877  1.2883  54.877  0.9377 53.627  1.2011 1.249966       1.523793  
1 1 1 9  28 17 o 53.087  0.9225 28.788  0.8663  29.325  1.0169  27.365  1.6541  54.075  0.9402 52.098  1.5875 1.976742       1.845061  
1 1 1 9  28 18 o 27.342  1.1138 7.7888  0.5805  8.5097  0.7399  6.6341  0.9364  29.085  1.2719 25.599  1.8289 3.485527       2.227683  
1 1 1 9  28 19 o 18.300  1.4820 3.4289  0.5262  3.4913  0.6713  3.3295  0.8473  18.559  1.8084 18.041  2.3483 0.5181484      2.963969  
1 1 1 9  28 20 o 27.862  1.0781 7.8422  0.5856  7.8301  0.7489  7.8613  0.9396  27.867  1.3436 27.857  1.6865 0.1023102E-01  2.156253  
1 1 1 9  28 21 o 32.855  0.9435 10.739  0.6059  10.184  0.7700  11.640  0.9817  31.786  1.2113 33.924  1.4469 -2.138100      1.886993  
1 1 1 9  28 22 o 19.812  1.4790 4.0152  0.5838  3.6481  0.7876  4.4631  0.8698  18.813  2.0933 20.810  2.0900 -1.996649      2.957996  
1 1 1 9  28 23 o 31.134  1.1253 9.8890  0.7006  9.6833  0.9866  10.098  0.9951  30.804  1.6014 31.465  1.5813 -0.6612587     2.250525  
1 1 1 9  28 24 o 19.490  1.4166 3.8592  0.5437  3.5385  0.6995  4.3488  0.8642  18.523  1.8882 20.457  2.1123 -1.933701      2.833195  
1 1 1 9  28 25 o 26.304  1.1158 7.0714  0.5730  7.0237  0.7338  7.1459  0.9171  26.257  1.3973 26.351  1.7401 -0.9408760E-01 2.231698  
1 1 1 9  28 26 o 11.094  2.1725 1.2713  0.5121  0.7482  0.6505  2.1243  0.8307  8.5601  3.0300 13.629  3.1143 -5.068563      4.345092  
1 1 1 9  28 27 o 7.1065  2.1207 0.1388  0.5139  -0.1385 0.6617  0.5603  0.8158  6.0070  2.6843 8.2061  3.2840 -2.199106      4.241482  
1 1 1 9  28 28 o 14.241  1.9730 2.3525  0.5361  2.5263  0.6924  2.0924  0.8470  15.290  2.2642 13.191  3.2317 2.098639       3.945906  
1 1 1 9  28 29 o 8.2579  2.2711 0.6822  0.5303  0.6931  0.6781  0.6652  0.8509  8.1429  3.0645 8.3729  3.3526 -0.2300243     4.542184  
1 1 1 9  28 30 f 6.3603  2.1603 -0.6527 0.6458  -0.5770 0.7259  -0.9403 1.4145  5.4287  2.5565 7.2919  3.4831 -1.863158      4.320559  
1 1 1 9  28 31 o 9.2076  2.6843 0.3610  0.7337  -0.3324 0.8446  2.4942  1.4814  6.1449  2.8546 12.270  4.5468 -6.125573      5.368561  
1 1 1 9  28 32 o 11.600  2.4169 1.7856  0.5920  1.5841  0.7718  2.0737  0.9228  10.935  3.2745 12.265  3.5556 -1.329820      4.833735  
1 1 1 9  28 33 o 6.8536  2.0991 0.2814  0.5509  0.5966  0.6927  -0.2612 0.9089  7.4371  3.0054 6.2701  2.9314 1.167027       4.198268  
1 1 1 9  28 34 o 12.905  2.2659 2.3080  0.5664  2.2188  0.7065  2.4686  0.9477  13.067  2.7858 12.743  3.5744 0.3237858      4.531798  
1 1 1 9  29 0  o 65.273  1.0190 42.672  1.3296  42.672  1.3296  42.672  1.3296  65.273  1.0190 65.273  1.0190 0.000000       0.000000  
1 1 1 9  29 1  o 19.694  1.3939 3.9063  0.5464  4.4023  0.7818  3.4326  0.7640  20.923  1.8684 18.464  2.0690 2.459270       2.787716  
1 1 1 9  29 2  o 31.279  0.9525 9.8140  0.5956  10.151  0.8442  9.4794  0.8405  31.816  1.3267 30.742  1.3671 1.073816       1.904984  
1 1 1 9  29 3  o 18.109  1.6919 3.2903  0.5985  3.2202  0.7646  3.4014  0.9620  17.878  2.1383 18.340  2.6227 -0.4617081     3.383867  
1 1 1 9  29 4  o 40.807  1.0029 16.701  0.8177  16.561  1.1305  16.855  1.1843  40.630  1.3912 40.984  1.4448 -0.3539314     2.005733  
1 1 1 9  29 5  o 28.859  1.2668 8.3625  0.7298  8.1880  0.9977  8.5634  1.0703  28.540  1.7478 29.179  1.8341 -0.6391506     2.533541  
1 1 1 9  29 6  o 20.667  1.6361 4.3580  0.6678  5.0451  0.9328  3.6356  0.9565  22.375  2.0845 18.960  2.5224 3.414883       3.272213  
1 1 1 9  29 7  o 38.355  1.0547 14.773  0.8085  14.806  1.1235  14.738  1.1643  38.402  1.4628 38.308  1.5197 0.9391785E-01  2.109317  
1 1 1 9  29 8  f 57.926  0.8979 33.641  1.0394  33.202  1.4370  34.122  1.5051  57.533  1.2488 58.319  1.2904 -0.7853546     1.795788  
1 1 1 9  29 9  o 78.253  0.8899 61.423  1.3921  61.108  1.9380  61.758  2.0011  78.050  1.2415 78.456  1.2753 -0.4067001     1.779775  
1 1 1 9  29 10 f 56.796  0.9581 32.463  1.0034  32.598  1.2064  32.161  1.8074  57.029  1.0577 56.562  1.5977 0.4666176      1.916106  
1 1 1 9  29 11 o 8.5631  2.2399 0.5301  0.4995  0.3325  0.6301  0.8641  0.8192  7.4111  2.9119 9.7152  3.4043 -2.304103      4.479763  
1 1 1 9  29 12 o 32.883  0.9484 11.106  0.5981  11.843  0.7611  9.9165  0.9671  34.363  1.1074 31.403  1.5399 2.960793       1.896734  
1 1 1 9  29 13 o 20.610  1.3130 4.2596  0.5242  4.1771  0.6606  4.3999  0.8614  20.365  1.6219 20.855  2.0652 -0.4898129     2.625937  
1 1 1 9  29 14 o 24.294  1.1708 6.0734  0.5438  6.4095  0.6872  5.5100  0.8896  25.245  1.3610 23.343  1.9054 1.901711       2.341581  
1 1 1 9  29 15 o 25.149  1.1427 6.3440  0.5603  6.2177  0.7133  6.5476  0.9053  24.848  1.4354 25.451  1.7785 -0.6029873     2.285460  
1 1 1 9  29 16 o 11.764  1.9667 1.6028  0.5065  2.3358  0.6478  0.4495  0.8126  15.152  2.1378 8.3755  3.3016 6.776093       3.933332  
1 1 1 9  29 17 o 30.539  0.9830 9.1497  0.5831  8.4171  0.7296  10.445  0.9700  28.915  1.2616 32.164  1.5080 -3.249077      1.966091  
1 1 1 9  29 18 o 9.2274  2.1571 0.8475  0.4987  1.2333  0.6344  0.2235  0.8068  10.716  2.8924 7.7385  3.2010 2.977721       4.314261  
1 1 1 9  29 19 o 7.6235  2.1518 0.3506  0.4925  0.4601  0.6312  0.1800  0.7876  7.7215  2.9421 7.5254  3.1408 0.1960759      4.303572  
1 1 1 9  29 20 o 37.377  0.9535 14.279  0.7050  16.297  0.9824  12.137  1.0121  40.167  1.2230 34.588  1.4631 5.578316       1.906909  
1 1 1 9  29 21 o 18.764  1.4971 3.7213  0.5406  3.9781  0.6933  3.3228  0.8636  19.706  1.7590 17.821  2.4230 1.885426       2.994134  
1 1 1 9  29 22 o 12.727  2.3062 1.8311  0.5913  1.6739  0.8390  1.9863  0.8336  12.161  3.3460 13.293  3.1746 -1.132214      4.612364  
1 1 1 9  29 23 o 6.7483  2.0613 -0.0890 0.5031  -0.3639 0.6374  0.3653  0.8195  5.5574  2.5406 7.9393  3.2467 -2.381925      4.122569  
1 1 1 9  29 24 o 35.008  0.9502 12.631  0.6433  13.117  0.8214  11.861  1.0344  35.978  1.1416 34.039  1.5194 1.938663       1.900464  
1 1 1 9  29 25 o 21.295  1.3629 4.7705  0.5602  4.8337  0.7094  4.6658  0.9130  21.616  1.6410 20.973  2.1766 0.6427574      2.725899  
1 1 1 9  29 26 o 24.239  1.2162 6.1678  0.5723  6.2428  0.7307  6.0488  0.9205  24.565  1.4873 23.913  1.9247 0.6524105      2.432388  
1 1 1 9  29 27 o 7.6399  2.1441 0.4386  0.5208  0.8075  0.6721  -0.1158 0.8239  8.6120  3.0769 6.6677  2.9870 1.944275       4.288274  
1 1 1 9  29 28 f 13.958  2.0133 2.3048  0.5409  2.3917  0.6987  2.1747  0.8545  14.682  2.3795 13.233  3.2484 1.449264       4.026632  
1 1 1 9  29 29 o 9.7341  2.5710 1.1817  0.6503  1.3267  0.7347  0.6573  1.3972  10.302  3.2175 9.1658  4.0109 1.136541       5.141902  
1 1 1 9  29 30 o 9.9480  2.7166 1.2387  0.6785  1.0669  0.7731  1.8147  1.4156  9.1256  3.2959 10.770  4.3194 -1.644742      5.433223  
1 1 1 9  29 31 o 16.360  1.8484 2.9667  0.5702  2.1674  0.7133  4.3819  0.9491  13.272  2.7771 19.448  2.4401 -6.176810      3.696831  
1 1 1 9  29 32 o 6.3193  2.0213 0.0309  0.5435  0.2083  0.6776  -0.2890 0.9100  6.4145  2.8002 6.2241  2.9156 0.1903958      4.042502  
1 1 1 9  29 33 o 5.6153  1.8426 -0.3409 0.5370  0.2505  0.6633  -1.4655 0.9147  6.3265  2.7660 4.9041  2.4352 1.422393       3.685217  
1 1 1 9  30 0  o 19.561  2.0583 3.9679  0.7894  3.9679  0.7894  3.9679  0.7894  19.561  2.0583 19.561  2.0583 0.000000       0.000000  
1 1 1 9  30 1  o 36.739  0.8809 13.539  0.6472  13.813  0.9196  13.271  0.9111  37.107  1.2391 36.371  1.2525 0.7358932      1.761856  
1 1 1 9  30 2  o 22.638  1.2425 5.1564  0.5625  5.1093  0.7895  5.2050  0.8016  22.533  1.7518 22.742  1.7624 -0.2092113     2.484970  
1 1 1 9  30 3  f 84.634  0.7403 71.788  1.2530  71.333  1.7658  72.250  1.7784  84.364  1.0465 84.905  1.0473 -0.5401382     1.480546  
1 1 1 9  30 4  o 21.275  1.3135 4.5568  0.5586  4.7625  0.7969  4.3582  0.7832  21.748  1.8320 20.801  1.8827 0.9476013      2.626952  
1 1 1 9  30 5  o 33.407  0.9287 11.195  0.6203  10.830  0.8680  11.576  0.8868  32.850  1.3212 33.964  1.3055 -1.113392      1.857402  
1 1 1 9  30 6  o 50.691  0.7562 25.750  0.7665  25.081  1.0746  26.443  1.0937  50.021  1.0741 51.362  1.0647 -1.341114      1.512365  
1 1 1 9  30 7  o 14.091  1.9145 2.0835  0.5196  1.9831  0.7327  2.1850  0.7370  13.732  2.7650 14.451  2.6489 -0.7189159     3.829078  
1 1 1 9  30 8  o 28.860  0.9999 8.3665  0.5771  8.5086  0.8237  8.2296  0.8086  29.100  1.4153 28.620  1.4127 0.4808693      1.999736  
1 1 1 9  30 9  o 37.194  0.8594 13.883  0.6386  14.764  0.9127  13.038  0.8939  38.353  1.1898 36.036  1.2403 2.317307       1.718749  
1 1 1 9  30 10 o 43.920  0.7925 19.343  0.6958  18.837  0.9652  19.889  1.0039  43.324  1.1140 44.516  1.1276 -1.191410      1.585085  
1 1 1 9  30 11 o 32.605  0.9336 10.810  0.5874  11.177  0.7462  10.212  0.9523  33.366  1.1182 31.844  1.4952 1.522491       1.867106  
1 1 1 9  30 12 f 33.632  0.9087 11.157  0.5910  10.566  0.7376  12.215  0.9876  32.434  1.1370 34.831  1.4177 -2.397209      1.817351  
1 1 1 9  30 13 o 39.069  0.8514 15.474  0.6435  15.876  0.8187  14.825  1.0409  39.766  1.0295 38.371  1.3564 1.394299       1.702830  
1 1 1 9  30 14 f 11.705  2.1404 1.4864  0.4991  1.5656  0.6408  1.3643  0.7959  12.102  2.7146 11.308  3.3099 0.7947426      4.280702  
1 1 1 9  30 15 o 50.910  0.7667 26.065  0.7558  26.100  0.9563  26.006  1.2334  50.990  0.9378 50.831  1.2132 0.1584167      1.533405  
1 1 1 9  30 16 o 7.2678  2.0572 0.2259  0.4845  0.6038  0.6166  -0.3842 0.7834  8.1939  2.9450 6.3418  2.8732 1.852090       4.114412  
1 1 1 9  30 17 o 14.219  1.8706 2.1062  0.5016  1.9026  0.6369  2.4385  0.8138  13.368  2.4753 15.069  2.8051 -1.700177      3.741125  
1 1 1 9  30 18 o 17.618  1.5185 3.1753  0.5174  3.0946  0.6501  3.3149  0.8545  17.381  1.8701 17.855  2.3930 -0.4733925     3.037090  
1 1 1 9  30 19 o 17.662  1.5488 3.2654  0.5285  3.3557  0.6726  3.1197  0.8544  18.073  1.8608 17.250  2.4764 0.8232498      3.097606  
1 1 1 9  30 20 o 39.269  0.8798 15.435  0.6705  14.877  0.8445  16.387  1.1031  38.375  1.1003 40.163  1.3732 -1.787918      1.759632  
1 1 1 9  30 21 o 25.252  1.3041 6.5767  0.6586  6.6147  0.9290  6.5384  0.9337  25.329  1.8339 25.174  1.8544 0.1550121      2.608114  
1 1 1 9  30 22 o 9.4604  2.2960 0.8731  0.5353  0.5083  0.7064  1.3653  0.8205  7.9504  3.0919 10.970  3.3950 -3.020025      4.591908  
1 1 1 9  30 23 o 17.981  1.5180 3.2986  0.5320  2.9455  0.6682  3.9099  0.8793  16.774  1.9919 19.188  2.2913 -2.413759      3.036080  
1 1 1 9  30 24 o 10.079  2.2090 1.2170  0.5122  1.5068  0.6587  0.7735  0.8147  11.379  2.8881 8.7782  3.3432 2.600814       4.417962  
1 1 1 9  30 25 o 7.7737  2.2018 0.3622  0.5205  0.0163  0.6610  0.9268  0.8444  6.3146  2.7610 9.2327  3.4305 -2.918031      4.403599  
1 1 1 9  30 26 o 24.704  1.2264 6.3342  0.5917  5.9840  0.7510  6.9071  0.9606  23.934  1.5690 25.473  1.8855 -1.539341      2.452897  
1 1 1 9  30 27 o 12.312  2.2923 2.0479  0.6073  2.5329  0.7553  1.1612  1.0213  14.800  2.6475 9.8248  3.7428 4.974664       4.584546  
1 1 1 9  30 28 o 7.5236  2.4241 -0.2194 0.6920  -0.6028 0.7996  0.9241  1.3808  5.6389  2.6639 9.4084  4.0507 -3.769471      4.848112  
1 1 1 9  30 29 o 12.519  2.4662 2.2036  0.6378  2.3461  0.7735  1.9010  1.1273  13.762  2.9010 11.277  3.9892 2.484796       4.932492  
1 1 1 9  30 30 o 10.274  2.1385 1.4833  0.5547  2.1346  0.7072  0.4417  0.8943  13.061  2.7892 7.4882  3.2424 5.572443       4.276989  
1 1 1 9  30 31 o 5.6863  1.8934 -0.3428 0.5402  -0.2443 0.6783  -0.5135 0.8932  5.5131  2.5600 5.8595  2.7903 -0.3463688     3.786759  
1 1 1 9  31 0  o 29.501  1.4435 8.7892  0.8473  8.7892  0.8473  8.7892  0.8473  29.501  1.4435 29.501  1.4435 0.000000       0.000000  
1 1 1 9  31 1  o 7.3111  2.1205 0.1987  0.4959  0.1875  0.6990  0.2100  0.7037  7.2714  2.9901 7.3507  3.0076 -0.7931566E-01 4.241003  
1 1 1 9  31 2  o 12.913  2.0505 1.7829  0.5202  2.1926  0.7338  1.3690  0.7377  14.455  2.6361 11.370  3.1415 3.084481       4.100990  
1 1 1 9  31 3  o 72.636  0.7279 52.918  1.0574  53.115  1.4917  52.719  1.4991  72.773  1.0249 72.500  1.0339 0.2736893      1.455768  
1 1 1 9  31 4  o 38.701  0.8519 15.041  0.6594  14.953  0.9347  15.127  0.9303  38.587  1.2111 38.814  1.1984 -0.2264023     1.703838  
1 1 1 9  31 5  o 39.519  0.8467 15.683  0.6692  15.941  0.9506  15.430  0.9422  39.842  1.1930 39.197  1.2019 0.6449776      1.693423  
1 1 1 9  31 6  o 83.178  0.7434 69.421  1.2366  70.036  1.7568  68.817  1.7409  83.543  1.0514 82.813  1.0511 0.7298813      1.486723  
1 1 1 9  31 7  o 14.301  1.9056 2.1985  0.5243  1.1558  0.7291  3.3152  0.7545  10.523  3.1892 18.079  2.0867 -7.556021      3.811213  
1 1 1 9  31 8  f 45.779  0.7793 21.037  0.7127  22.496  1.0196  19.643  0.9965  47.335  1.0771 44.223  1.1267 3.111332       1.558658  
1 1 1 9  31 9  o 15.534  1.7376 2.5364  0.5171  3.0123  0.7227  2.0372  0.7401  17.217  2.0989 13.851  2.7697 3.366059       3.475109  
1 1 1 9  31 10 o 12.199  2.0875 1.6000  0.5040  1.6458  0.6971  1.5498  0.7294  12.394  2.8670 12.004  3.0349 0.3904886      4.174953  
1 1 1 9  31 11 o 43.805  0.8492 19.148  0.7390  20.610  1.1259  18.043  0.9795  45.251  1.2441 42.358  1.1562 2.893204       1.698406  
1 1 1 9  31 12 o 49.445  0.7623 24.576  0.7291  24.581  0.9209  24.567  1.1934  49.484  0.9305 49.406  1.2077 0.7828140E-01  1.524604  
1 1 1 9  31 13 o 47.658  0.7834 22.840  0.7195  22.826  0.9038  22.864  1.1887  47.675  0.9479 47.641  1.2476 0.3410721E-01  1.566836  
1 1 1 9  31 14 o 28.663  1.0053 8.3563  0.5575  8.5181  0.7081  8.0927  0.9040  29.070  1.2179 28.255  1.5998 0.8158989      2.010626  
1 1 1 9  31 15 o 21.809  1.2528 4.9318  0.5266  5.1898  0.6722  4.5221  0.8471  22.623  1.4858 20.995  2.0175 1.627787       2.505548  
1 1 1 9  31 16 o 38.558  0.8548 14.870  0.6384  14.409  0.8024  15.664  1.0538  37.801  1.0613 39.314  1.3402 -1.513573      1.709502  
1 1 1 9  31 17 o 12.817  2.0223 1.7155  0.4928  1.4086  0.6157  2.2630  0.8223  11.317  2.7445 14.318  2.9709 -3.000864      4.044593  
1 1 1 9  31 18 o 27.534  1.0542 7.4626  0.5643  6.6831  0.7055  8.8470  0.9403  25.645  1.3756 29.424  1.5979 -3.779121      2.108440  
1 1 1 9  31 19 o 26.548  1.1857 7.3425  0.6190  8.1592  0.8367  6.3553  0.9200  28.279  1.4795 24.818  1.8534 3.461235       2.371494  
1 1 1 9  31 20 o 9.7832  2.2628 0.9010  0.5793  1.7442  0.8257  0.0832  0.8131  12.334  3.2867 7.2322  3.1110 5.101990       4.525554  
1 1 1 9  31 21 o 23.098  1.2936 5.4720  0.5936  4.9369  0.7865  6.1804  0.9050  21.814  1.8026 24.381  1.8558 -2.566912      2.587215  
1 1 1 9  31 22 o 5.4276  1.8000 -0.5932 0.5014  -0.2726 0.6376  -1.1126 0.8115  5.6329  2.5644 5.2223  2.5267 0.4106965      3.600030  
1 1 1 9  31 23 o 12.421  2.1534 1.7380  0.5204  1.4139  0.6553  2.2914  0.8562  10.967  2.9307 13.875  3.1559 -2.907583      4.306847  
1 1 1 9  31 24 o 7.1115  2.1257 0.2543  0.5072  0.2371  0.6408  0.2831  0.8298  6.7490  2.8258 7.4740  3.1764 -0.7250142     4.251477  
1 1 1 9  31 25 o 11.556  2.3076 1.6424  0.5490  1.5039  0.7105  1.8475  0.8648  11.068  3.0919 12.043  3.4263 -0.9744940     4.615126  
1 1 1 9  31 26 o 10.094  2.6123 1.2985  0.6559  1.4053  0.7387  0.9007  1.4254  10.596  3.2100 9.5917  4.1223 1.004045       5.224658  
1 1 1 9  31 27 o 9.2391  2.4667 1.1313  0.6686  1.4617  0.7616  0.0209  1.3961  10.508  3.2746 7.9701  3.6900 2.537992       4.933481  
1 1 1 9  31 28 o 7.9841  2.2200 0.6184  0.5727  1.1354  0.7513  -0.0987 0.8848  9.3586  3.2619 6.6096  3.0122 2.748930       4.439955  
1 1 1 9  31 29 o 7.7059  2.1737 0.6323  0.5492  1.0393  0.7017  -0.0111 0.8822  8.8304  3.1450 6.5814  3.0016 2.248946       4.347461  
1 1 1 9  31 30 o 19.586  1.5828 4.3750  0.5926  4.0968  0.7306  4.9097  1.0128  19.083  1.9144 20.088  2.5210 -1.004560      3.165508  
1 1 1 9  32 0  o 56.997  1.0450 32.586  1.1904  32.586  1.1904  32.586  1.1904  56.997  1.0450 56.997  1.0450 0.000000       0.000000  
1 1 1 9  32 1  o 23.236  1.1878 5.4791  0.5484  6.1823  0.7752  4.7746  0.7760  24.750  1.5661 21.721  1.7862 3.029345       2.375513  
1 1 1 9  32 2  o 42.545  0.8122 18.188  0.6909  17.618  0.9697  18.775  0.9847  41.867  1.1581 43.224  1.1390 -1.356613      1.624388  
1 1 1 9  32 3  o 8.1968  2.1680 0.5166  0.4902  0.7577  0.6814  0.2578  0.7059  8.9467  3.1075 7.4468  3.0239 1.499931       4.335921  
1 1 1 9  32 4  o 21.346  1.2468 4.6244  0.5298  5.1458  0.7510  4.1078  0.7476  22.561  1.6644 20.131  1.8569 2.430189       2.493677  
1 1 1 9  32 5  o 20.882  1.2727 4.4173  0.5315  4.3581  0.7438  4.4790  0.7596  20.741  1.7932 21.024  1.8065 -0.2835369     2.545410  
1 1 1 9  32 6  o 30.637  0.9635 9.4418  0.5898  8.8939  0.8153  10.043  0.8542  29.705  1.3723 31.570  1.3528 -1.864613      1.926996  
1 1 1 9  32 7  o 30.142  0.9706 9.1590  0.5851  9.2709  0.8309  9.0491  0.8241  30.325  1.3701 29.959  1.3753 0.3658905      1.941297  
1 1 1 9  32 8  o 36.430  0.8662 13.360  0.6308  13.341  0.8780  13.380  0.9070  36.407  1.2058 36.453  1.2440 -0.4580307E-01 1.732478  
1 1 1 9  32 9  o 13.918  1.8904 2.0679  0.5101  2.6923  0.7262  1.4597  0.7166  16.218  2.2389 11.618  3.0467 4.600524       3.780858  
1 1 1 9  32 10 o 24.074  1.1412 5.8451  0.5470  5.1241  0.7486  6.6710  0.8013  22.479  1.6652 25.670  1.5608 -3.191261      2.282311  
1 1 1 9  32 11 o 32.035  0.9407 10.362  0.6024  10.249  0.8370  10.484  0.8677  31.857  1.3136 32.212  1.3469 -0.3549995     1.881396  
1 1 1 9  32 12 o 47.655  0.7763 22.536  0.7130  21.623  0.8877  24.195  1.1967  46.361  0.9574 48.949  1.2224 -2.587708      1.552698  
1 1 1 9  32 13 o 20.484  1.2918 4.2630  0.5121  4.1551  0.6440  4.4486  0.8447  20.194  1.5945 20.775  2.0329 -0.5806866     2.583627  
1 1 1 9  32 14 o 6.7037  1.9799 0.0581  0.4759  0.4689  0.6032  -0.6196 0.7747  7.5766  2.8792 5.8308  2.7184 1.745771       3.959742  
1 1 1 9  32 15 o 20.071  1.3525 4.2060  0.5182  4.3516  0.6505  3.9531  0.8574  20.649  1.5751 19.494  2.1990 1.154207       2.704931  
1 1 1 9  32 16 f 12.983  1.9522 1.7168  0.4982  1.1745  0.6325  2.6030  0.8086  10.292  2.9311 15.674  2.5794 -5.382404      3.904413  
1 1 1 9  32 17 o 13.215  1.9694 1.8417  0.4909  1.5512  0.6136  2.3581  0.8181  11.855  2.6547 14.574  2.9098 -2.719059      3.938787  
1 1 1 9  32 18 o 16.199  1.6345 2.6129  0.5143  2.1000  0.6425  3.5281  0.8582  14.123  2.2747 18.276  2.3479 -4.153008      3.269085  
1 1 1 9  32 19 o 12.687  2.2938 1.8791  0.5870  2.0832  0.8231  1.6677  0.8374  13.449  3.1180 11.924  3.3651 1.525699       4.587586  
1 1 1 9  32 20 o 27.446  1.2157 7.8523  0.6669  8.2242  0.9536  7.4962  0.9332  28.096  1.6970 26.795  1.7413 1.300903       2.431415  
1 1 1 9  32 21 o 8.3227  2.2052 0.5354  0.5088  0.1094  0.6461  1.2313  0.8257  6.4703  2.7778 10.175  3.4257 -3.704860      4.410462  
1 1 1 9  32 22 o 20.373  1.3633 4.2514  0.5418  3.7513  0.6809  5.1144  0.8944  18.870  1.8042 21.876  2.0443 -3.006153      2.726610  
1 1 1 9  32 23 o 9.9208  2.1770 0.9692  0.5348  0.2123  0.6883  2.1215  0.8493  6.7809  2.8877 13.061  3.2586 -6.279646      4.354017  
1 1 1 9  32 24 o 13.229  2.2344 2.3736  0.6062  2.8756  0.7402  1.3513  1.0564  16.145  2.2924 10.313  3.8359 5.832353       4.468724  
1 1 1 9  32 25 o 7.4291  2.4115 -0.2792 0.6932  -0.6837 0.8001  0.9381  1.3880  5.5097  2.6289 9.3485  4.0435 -3.838750      4.822927  
1 1 1 9  32 26 o 11.231  2.5018 1.7752  0.6254  1.8812  0.7528  1.5390  1.1237  12.112  3.0958 10.351  3.9309 1.761332       5.003587  
1 1 1 9  32 27 o 11.649  2.3322 1.8363  0.5559  1.7728  0.6991  1.9455  0.9169  11.695  2.9797 11.603  3.5887 0.9250164E-01  4.664440  
1 1 1 9  32 28 o 11.360  2.2791 1.8802  0.5632  2.1610  0.7079  1.3964  0.9293  13.030  2.7971 9.6907  3.5992 3.339575       4.558285  
1 1 1 9  32 29 o 19.501  1.6328 4.5426  0.6020  4.5353  0.7470  4.5562  1.0169  20.041  1.8637 18.961  2.6814 1.080418       3.265518  
1 1 1 9  33 0  o 15.103  2.6148 2.4858  0.7248  2.4858  0.7248  2.4858  0.7248  15.103  2.6148 15.103  2.6148 0.000000       0.000000  
1 1 1 9  33 1  o 6.7150  1.9570 -0.1452 0.4783  -0.8560 0.6650  0.6171  0.6886  4.9866  2.3834 8.4433  3.1045 -3.456754      3.913906  
1 1 1 9  33 2  o 11.061  2.0613 1.2859  0.4954  0.6301  0.6891  1.9872  0.7127  8.4863  3.1072 13.636  2.7095 -5.149285      4.122659  
1 1 1 9  33 3  o 9.9092  2.1703 1.0158  0.4854  0.7206  0.6818  1.3192  0.6913  8.7683  3.1022 11.050  3.0359 -2.281890      4.340537  
1 1 1 9  33 4  o 28.834  1.0001 8.3910  0.5763  7.9305  0.8014  8.8840  0.8292  28.012  1.4304 29.655  1.3981 -1.643114      2.000225  
1 1 1 9  33 5  o 48.154  0.7627 23.334  0.7345  23.704  1.0440  22.972  1.0336  48.533  1.0756 47.776  1.0817 0.7565918      1.525426  
1 1 1 9  33 6  o 12.987  1.9409 1.8034  0.4991  1.3406  0.6977  2.2884  0.7143  11.096  3.0507 14.879  2.4003 -3.782819      3.881809  
1 1 1 9  33 7  o 20.227  1.3044 4.1862  0.5267  4.4267  0.7397  3.9388  0.7502  20.833  1.7753 19.620  1.9117 1.212378       2.608855  
1 1 1 9  33 8  o 6.1259  1.9509 -0.3008 0.5069  -0.0867 0.6694  -0.5887 0.7761  6.3399  2.7752 5.9120  2.7425 0.4279432      3.901729  
1 1 1 9  33 9  o 36.889  0.9804 13.792  0.7031  13.755  0.8950  13.852  1.1365  36.885  1.2132 36.893  1.5403 -0.7469177E-02 1.960725  
1 1 1 9  33 10 o 38.079  0.8547 14.676  0.6504  15.307  0.9175  14.040  0.9221  38.912  1.1790 37.246  1.2378 1.666065       1.709455  
1 1 1 9  33 11 o 13.478  1.9104 1.9816  0.4965  1.9819  0.6892  1.9812  0.7159  13.501  2.6468 13.455  2.7555 0.4576683E-01  3.820801  
1 1 1 9  33 12 o 22.274  1.2348 5.0991  0.5457  5.9260  0.7819  4.3141  0.7619  24.076  1.6239 20.473  1.8607 3.603558       2.469665  
1 1 1 9  33 13 o 10.531  2.1968 1.1724  0.4816  0.9693  0.6028  1.5307  0.8007  9.4348  2.9081 11.628  3.2934 -2.193235      4.393612  
1 1 1 9  33 14 o 35.565  0.8941 12.817  0.6151  12.751  0.7763  12.927  1.0082  35.510  1.0931 35.620  1.4152 -0.1099014     1.788205  
1 1 1 9  33 15 o 25.063  1.1435 6.5789  0.5487  6.9746  0.6964  5.9314  0.8909  26.180  1.3301 23.946  1.8603 2.234404       2.286904  
1 1 1 9  33 16 o 17.647  1.5237 3.1368  0.5235  2.7084  0.6550  3.8946  0.8711  16.095  2.0348 19.199  2.2687 -3.103970      3.047480  
1 1 1 9  33 17 o 24.062  1.1887 5.8310  0.5552  5.3330  0.6937  6.7179  0.9258  22.751  1.5246 25.374  1.8243 -2.623047      2.377473  
1 1 1 9  33 18 o 15.826  1.9579 2.8261  0.6046  2.5687  0.8486  3.0913  0.8615  14.891  2.9544 16.762  2.5699 -1.870811      3.915750  
1 1 1 9  33 19 o 10.061  2.2456 1.0547  0.5837  0.1591  0.8107  2.0185  0.8410  7.1824  3.0982 12.939  3.2514 -5.756110      4.491156  
1 1 1 9  33 20 o 11.308  2.1611 1.5955  0.5074  1.8343  0.6362  1.1780  0.8411  12.669  2.6002 9.9459  3.4527 2.723313       4.322275  
1 1 1 9  33 21 o 15.910  1.8317 2.9160  0.5539  3.0864  0.7267  2.6797  0.8558  16.828  2.1592 14.993  2.9595 1.834885       3.663479  
1 1 1 9  33 22 o 6.6599  2.8638 0.1646  0.6885  0.1646  0.6885  ?       ?       6.6599  2.8638 ?       ?      ?              ?         
1 1 1 9  33 23 o 11.492  2.6129 1.9248  0.7044  2.1567  0.8114  1.2150  1.4196  13.080  3.1374 9.9043  4.1793 3.175315       5.225846  
1 1 1 9  33 24 o 8.5465  2.3135 0.8658  0.5988  1.2461  0.7322  0.0984  1.0402  9.7608  3.2260 7.3321  3.3170 2.428718       4.627070  
1 1 1 9  33 25 o 6.8226  2.1280 0.1247  0.5654  -0.1310 0.7444  0.4735  0.8693  6.0592  2.7618 7.5861  3.2384 -1.526823      4.256095  
1 1 1 9  33 26 o 24.296  1.3063 6.4026  0.6103  6.0801  0.7587  6.9940  1.0274  23.738  1.5981 24.854  2.0669 -1.116632      2.612605  
1 1 1 9  33 27 o 15.080  2.0303 2.8609  0.5721  2.6730  0.7060  3.2202  0.9762  14.975  2.3573 15.185  3.3064 -0.2093229     4.060666  
1 1 1 9  34 0  o 8.8501  3.8132 1.1635  0.6885  1.1635  0.6885  1.1635  0.6885  8.8501  3.8132 8.8501  3.8132 0.000000       0.000000  
1 1 1 9  34 1  f 33.417  0.8966 11.300  0.5988  10.720  0.8368  11.907  0.8572  32.534  1.2860 34.300  1.2495 -1.766109      1.793124  
1 1 1 9  34 2  o 8.9777  2.0039 0.6556  0.4810  1.5487  0.6946  -0.1673 0.6668  11.827  2.9445 6.1279  2.7188 5.699530       4.007749  
1 1 1 9  34 3  o 8.4935  2.0880 0.5813  0.4817  -0.0135 0.6717  1.2115  0.6913  6.4915  2.8103 10.495  3.0889 -4.003804      4.176061  
1 1 1 9  34 4  o 14.209  1.7827 2.1525  0.4943  1.9449  0.6939  2.3664  0.7043  13.360  2.6914 15.059  2.3385 -1.699556      3.565444  
1 1 1 9  34 5  o 20.398  1.3198 4.2835  0.5319  3.4714  0.7376  5.1636  0.7679  18.336  2.0114 22.461  1.7094 -4.125559      2.639601  
1 1 1 9  34 6  o 24.799  1.0962 6.2706  0.5437  6.3204  0.7701  6.2211  0.7677  24.898  1.5466 24.699  1.5541 0.1987476      2.192496  
1 1 1 9  34 7  o 10.254  2.2118 1.1528  0.4957  1.0404  0.6937  1.2701  0.7085  9.8094  3.1355 10.699  3.1203 -0.8891783     4.423499  
1 1 1 9  34 8  o 20.601  1.2843 4.3613  0.5288  4.2366  0.7315  4.4978  0.7653  20.298  1.8019 20.905  1.8305 -0.6070576     2.568558  
1 1 1 9  34 9  o 19.942  1.3141 4.1163  0.5218  4.4907  0.7313  3.7280  0.7447  20.904  1.7491 18.980  1.9618 1.923550       2.628298  
1 1 1 9  34 10 o 5.7854  1.8581 -0.4546 0.4841  -0.9103 0.6713  0.0389  0.6986  4.8797  2.3473 6.6911  2.8811 -1.811374      3.716188  
1 1 1 9  34 11 o 9.9358  2.0835 1.0088  0.4922  0.3435  0.6794  1.7437  0.7141  7.3925  2.9809 12.479  2.9117 -5.086657      4.166964  
1 1 1 9  34 12 o 31.447  0.9825 10.072  0.6175  9.6809  0.8560  10.496  0.8917  30.811  1.3891 32.082  1.3897 -1.270338      1.964958  
1 1 1 9  34 13 o 13.592  1.9429 1.9867  0.4936  1.7820  0.6136  2.3619  0.8307  12.728  2.4997 14.457  2.9750 -1.728650      3.885780  
1 1 1 9  34 14 o 7.9380  2.1634 0.4742  0.4799  0.2272  0.6063  0.8886  0.7853  6.6983  2.7731 9.1776  3.3212 -2.479238      4.326701  
1 1 1 9  34 15 f 17.129  1.5455 2.9291  0.5111  2.2305  0.6356  4.2079  0.8600  14.424  2.2032 19.833  2.1680 -5.409008      3.091015  
1 1 1 9  34 16 o 16.916  1.5588 2.9172  0.5118  2.4209  0.6366  3.8236  0.8604  15.038  2.1167 18.794  2.2890 -3.756258      3.117660  
1 1 1 9  34 17 o 6.6542  2.0909 -0.0625 0.5581  -0.1233 0.7831  0.0003  0.7955  6.5087  2.9140 6.7996  2.9992 -0.2909589     4.181707  
1 1 1 9  34 18 o 7.2954  2.0825 -0.0007 0.5274  -0.7680 0.6893  1.0823  0.8190  5.0259  2.4080 9.5649  3.3985 -4.538997      4.165091  
1 1 1 9  34 19 o 19.996  1.4675 4.3465  0.5761  4.4264  0.7531  4.2338  0.8945  20.377  1.8478 19.614  2.2802 0.7631569      2.934946  
1 1 1 9  34 20 o 20.711  1.6756 4.9570  0.6289  5.3394  0.7691  4.1856  1.0924  22.464  1.7120 18.958  2.8810 3.505487       3.351262  
1 1 1 9  34 21 o 9.9942  2.7343 1.0474  0.6768  0.6989  0.7719  2.2069  1.4078  8.1224  3.2128 11.866  4.4254 -3.743711      5.468652  
1 1 1 9  34 22 o 11.975  2.4756 1.9695  0.6156  1.9832  0.7488  1.9409  1.0812  12.497  3.0244 11.453  3.9202 1.044441       4.951202  
1 1 1 9  34 23 o 9.0736  2.2944 1.0616  0.5636  1.4392  0.7363  0.5276  0.8757  10.411  3.2150 7.7359  3.2742 2.675455       4.588747  
1 1 1 9  34 24 o 12.571  2.2342 2.0307  0.5475  1.7016  0.6862  2.6069  0.9080  11.369  2.9812 13.773  3.3285 -2.403899      4.468361  
1 1 1 9  34 25 o 6.9677  2.0795 0.3565  0.5452  0.8140  0.6822  -0.4522 0.9071  7.9866  3.0542 5.9489  2.8230 2.037660       4.159003  
1 1 1 9  35 0  o 6.7869  3.6397 0.7160  0.6704  0.7160  0.6704  0.7160  0.6704  6.7869  3.6397 6.7869  3.6397 0.000000       0.000000  
1 1 1 9  35 1  f 20.306  1.2739 4.2542  0.5158  3.8804  0.7283  4.6306  0.7307  19.383  1.8787 21.229  1.7210 -1.845167      2.547821  
1 1 1 9  35 2  o 8.1422  2.1435 0.5765  0.4762  0.3415  0.6710  0.8151  0.6760  7.3685  2.9660 8.9160  3.0954 -1.547445      4.287004  
1 1 1 9  35 3  f 7.1243  2.0448 0.2014  0.4755  0.6010  0.6812  -0.1783 0.6641  8.1953  3.0739 6.0532  2.6975 2.142110       4.089676  
1 1 1 9  35 4  o 16.422  1.5772 2.8586  0.5092  3.3773  0.7121  2.3157  0.7284  18.046  1.9729 14.797  2.4613 3.249257       3.154414  
1 1 1 9  35 5  o 33.193  0.9124 11.194  0.6056  11.142  0.8504  11.247  0.8627  33.117  1.2839 33.268  1.2967 -0.1510429     1.824761  
1 1 1 9  35 6  o 17.077  1.5131 3.0473  0.5165  3.0190  0.7182  3.0777  0.7434  17.005  2.1119 17.150  2.1673 -0.1452541     3.026115  
1 1 1 9  35 7  o 28.474  1.0179 8.2883  0.5789  8.6923  0.8142  7.8754  0.8232  29.194  1.3945 27.753  1.4832 1.441172       2.035800  
1 1 1 9  35 8  o 8.6355  2.1998 0.7438  0.4869  0.8143  0.6874  0.6729  0.6898  8.8713  3.1174 8.3997  3.1046 0.4716625      4.399590  
1 1 1 9  35 9  o 12.060  2.0969 1.6606  0.5049  1.9056  0.7174  1.4201  0.7107  12.997  2.8383 11.123  3.0875 1.873844       4.193864  
1 1 1 9  35 10 f 5.7501  1.8352 -0.5824 0.4891  -1.3637 0.6809  0.2503  0.7030  4.3760  2.1567 7.1241  2.9699 -2.748066      3.670374  
1 1 1 9  35 11 o 12.558  1.9762 1.8014  0.4995  2.3276  0.7083  1.2808  0.7045  14.658  2.4160 10.458  3.1281 4.200004       3.952476  
1 1 1 9  35 12 o 21.265  1.2846 4.7480  0.5437  4.1618  0.7554  5.3782  0.7832  19.854  1.9023 22.675  1.7270 -2.821266      2.569270  
1 1 1 9  35 13 o 5.3554  1.7769 -0.5510 0.4852  -0.5511 0.6794  -0.5508 0.6931  5.3226  2.4980 5.3882  2.5277 -0.6558990E-01 3.553778  
1 1 1 9  35 14 o 9.0112  2.0358 0.8993  0.4899  1.4854  0.6266  -0.0229 0.7860  11.306  2.7855 6.7167  2.9695 4.588998       4.071503  
1 1 1 9  35 15 o 7.5501  2.1848 0.4268  0.5273  0.5565  0.7070  0.2642  0.7915  7.8131  3.0797 7.2870  3.0998 0.5260344      4.369593  
1 1 1 9  35 16 o 9.1428  2.4538 0.8722  0.6244  1.3808  0.9640  0.5046  0.8196  10.415  3.6884 7.8706  3.2374 2.544291       4.907655  
1 1 1 9  35 17 o 13.829  2.3206 2.2206  0.6214  1.6659  0.7770  3.2050  1.0351  11.563  3.2345 16.095  3.3285 -4.531778      4.641201  
1 1 1 9  35 18 o 7.9574  2.3273 0.5368  0.6146  0.8445  0.6974  -0.5328 1.3003  8.5721  3.1270 7.3427  3.4478 1.229436       4.654603  
1 1 1 9  35 19 o 18.693  2.2498 3.9922  0.6695  3.6973  0.7507  5.1385  1.4800  18.299  2.0512 19.086  4.0048 -0.7875996     4.499594  
1 1 1 9  35 20 o 17.227  2.1035 3.7410  0.6306  3.9141  0.7578  3.3513  1.1371  18.845  2.0106 15.608  3.6954 3.237580       4.206955  
1 1 1 9  35 21 o 6.3676  2.0109 -0.0336 0.5484  0.3883  0.7061  -0.6747 0.8704  7.0296  2.9560 5.7057  2.7270 1.323946       4.021750  
1 1 1 9  35 22 o 19.972  1.4832 4.5200  0.5647  4.5089  0.7043  4.5399  0.9449  20.315  1.7335 19.628  2.4071 0.6869354      2.966322  
1 1 1 9  35 23 o 8.1537  2.2220 0.8619  0.5426  1.1438  0.6773  0.3565  0.9068  9.1216  3.1027 7.1857  3.1816 1.935910       4.443998  
1 1 1 9  36 0  o 4.9376  3.1661 0.1439  0.6827  0.1439  0.6827  0.1439  0.6827  4.9376  3.1661 4.9376  3.1661 0.000000       0.000000  
1 1 1 9  36 1  o 11.870  1.9458 1.5693  0.4960  0.7227  0.6870  2.4909  0.7168  8.4829  3.1027 15.257  2.3491 -6.773724      3.891656  
1 1 1 9  36 2  o 12.810  1.9785 1.8630  0.4930  2.0004  0.6996  1.7274  0.6949  13.330  2.7182 12.289  2.8755 1.040789       3.956965  
1 1 1 9  36 3  o 7.8042  2.0780 0.4328  0.4861  1.0081  0.6866  -0.1452 0.6882  9.4670  3.1239 6.1414  2.7411 3.325623       4.156022  
1 1 1 9  36 4  o 28.264  1.0251 8.2177  0.5792  8.1528  0.8055  8.2873  0.8335  28.159  1.4302 28.369  1.4689 -0.2100182     2.050217  
1 1 1 9  36 5  o 11.927  2.0927 1.6564  0.4974  1.5941  0.6994  1.7202  0.7076  11.686  2.9819 12.167  2.9369 -0.4811115     4.185365  
1 1 1 9  36 6  o 15.424  1.7369 2.6297  0.5199  2.9165  0.7308  2.3359  0.7397  16.482  2.2171 14.366  2.6743 2.116202       3.473768  
1 1 1 9  36 7  o 12.699  2.0254 1.8730  0.5028  1.7773  0.7060  1.9716  0.7163  12.339  2.9055 13.060  2.8224 -0.7205648     4.050715  
1 1 1 9  36 8  o 18.942  1.4237 3.8205  0.5387  3.9176  0.7513  3.7178  0.7730  19.223  1.9540 18.661  2.0711 0.5618820      2.847423  
1 1 1 9  36 9  o 11.805  2.1680 1.6550  0.5191  1.4600  0.7285  1.8562  0.7397  11.052  3.1449 12.558  2.9852 -1.506276      4.336091  
1 1 1 9  36 10 o 23.775  1.1930 5.9092  0.5672  5.9911  0.7993  5.8263  0.8050  23.952  1.6685 23.598  1.7057 0.3542919      2.386077  
1 1 1 9  36 11 o 23.194  1.3104 5.6441  0.6048  6.2235  0.9127  5.1905  0.8077  24.224  1.8838 22.163  1.8221 2.060724       2.620854  
1 1 1 9  36 12 o 11.577  2.1626 1.6310  0.5082  1.5982  0.7098  1.6656  0.7279  11.465  3.0440 11.689  3.0728 -0.2244434     4.325255  
1 1 1 9  36 13 o 25.976  1.1750 7.0963  0.6093  7.2935  0.8937  6.9249  0.8330  26.282  1.7002 25.670  1.6225 0.6120987      2.350090  
1 1 1 9  36 14 o 9.9272  2.4755 1.0567  0.6878  0.1391  0.9607  2.0215  0.9851  7.4615  3.2930 12.393  3.6972 -4.931465      4.951066  
1 1 1 9  36 15 o 11.160  2.8026 1.6788  0.7646  1.5968  0.9502  1.8294  1.2876  10.971  3.6749 11.350  4.2323 -0.3794966     5.605155  
1 1 1 9  36 16 o 12.499  2.7083 1.9280  0.6693  1.5388  0.7753  3.0671  1.3264  10.835  3.2895 14.162  4.3033 -3.326355      5.416573  
1 1 1 9  36 17 o 6.8319  2.2480 -0.1133 0.5976  -0.1480 0.6653  0.0317  1.3602  5.7644  2.6229 7.8994  3.6515 -2.134936      4.495921  
1 1 1 9  36 18 o 17.930  1.8673 3.6117  0.6296  3.2853  0.7591  4.3312  1.1272  17.086  2.2214 18.773  3.0021 -1.687208      3.734588  
1 1 1 9  36 19 o 9.7354  2.2709 1.3137  0.5763  1.8460  0.7495  0.5435  0.9015  11.773  3.1287 7.6975  3.2922 4.075825       4.541762  
1 1 1 9  36 20 o 14.965  2.0243 2.6905  0.5629  2.2777  0.6930  3.4909  0.9650  13.566  2.6487 16.364  3.0620 -2.798391      4.048650  
1 1 1 9  36 21 o 12.039  2.3196 1.9979  0.5577  1.8115  0.6981  2.3265  0.9269  11.600  2.9909 12.478  3.5465 -0.8784981     4.639256  
1 1 1 9  37 0  f 3.9808  2.7464 -0.3400 0.6879  -0.3400 0.6879  -0.3400 0.6879  3.9808  2.7464 3.9808  2.7464 0.000000       0.000000  
1 1 1 9  37 1  o 18.213  1.4640 3.5545  0.5294  3.0803  0.7464  4.0346  0.7510  16.907  2.2074 19.519  1.9238 -2.612289      2.928088  
1 1 1 9  37 2  o 9.3685  2.2464 1.0107  0.5026  1.0656  0.7117  0.9560  0.7100  9.5645  3.1804 9.1725  3.1735 0.3919983      4.492865  
1 1 1 9  37 3  o 22.436  1.2540 5.2944  0.5620  5.5842  0.7950  5.0050  0.7946  23.081  1.7221 21.791  1.8233 1.290251       2.508037  
1 1 1 9  37 4  o 26.597  1.1074 7.3456  0.5863  8.3686  0.8504  6.4192  0.8093  28.402  1.4972 24.791  1.6322 3.611076       2.214835  
1 1 1 9  37 5  o 21.205  1.3158 4.7727  0.5532  5.5601  0.7938  4.0290  0.7714  22.992  1.7262 19.418  1.9863 3.574320       2.631550  
1 1 1 9  37 6  o 23.600  1.2063 5.8608  0.5687  5.4959  0.7936  6.2461  0.8155  22.822  1.7386 24.378  1.6726 -1.555449      2.412535  
1 1 1 9  37 7  o 21.374  1.3199 4.8888  0.5593  5.6205  0.7946  4.1702  0.7875  23.064  1.7226 19.684  2.0004 3.380247       2.639834  
1 1 1 9  37 8  o 14.820  1.8517 2.5243  0.5330  2.7781  0.7445  2.2575  0.7635  15.843  2.3497 13.797  2.8626 2.045745       3.703481  
1 1 1 9  37 9  o 10.881  2.2920 1.4871  0.5440  1.2328  0.8076  1.6985  0.7361  9.9864  3.3881 11.775  3.0877 -1.788667      4.584001  
1 1 1 9  37 10 o 10.430  2.4172 1.3591  0.5855  1.1455  0.8075  1.5960  0.8503  9.6828  3.3810 11.177  3.4555 -1.493992      4.834410  
1 1 1 9  37 11 o 11.644  2.4090 1.8086  0.6272  2.2168  0.8134  1.2099  0.9850  13.432  3.0902 9.8549  3.6964 3.577292       4.817936  
1 1 1 9  37 12 o 7.9354  2.3241 0.5187  0.6317  0.8936  0.8131  -0.0522 1.0032  8.7499  3.3377 7.1209  3.2350 1.629043       4.648181  
1 1 1 9  37 13 o 12.187  2.9116 2.1588  0.9391  0.9139  1.2853  3.5845  1.3754  9.0979  3.9124 15.275  4.3131 -6.177505      5.823162  
1 1 1 9  37 14 o 7.5280  2.4301 0.0747  0.7848  0.0466  0.9738  0.1268  1.3254  7.0907  3.2085 7.9653  3.6507 -0.8745413     4.860249  
1 1 1 9  37 15 o 15.370  2.3249 2.6873  0.7147  2.6873  0.7147  ?       ?       15.370  2.3249 ?       ?      ?              ?         
1 1 1 9  37 16 o 8.7957  2.2989 1.0152  0.5425  1.1522  0.6995  0.8084  0.8594  9.3141  3.1531 8.2772  3.3464 1.036991       4.597876  
1 1 1 9  37 17 o 9.3793  2.3189 1.1464  0.5141  0.9490  0.6305  1.5381  0.8880  8.5415  2.9871 10.217  3.5477 -1.675624      4.637789  
1 1 1 9  37 18 o 15.467  1.9963 3.0881  0.5594  3.2435  0.6897  2.7894  0.9564  16.905  2.0400 14.029  3.4321 2.875775       3.992586  
1 1 1 9  37 19 o 6.8584  2.1073 0.3894  0.5335  0.4843  0.6699  0.2248  0.8819  6.9282  2.8944 6.7885  3.0635 0.1396432      4.214595  
1 1 1 9  38 0  o 12.431  3.9866 2.1405  0.8713  2.1405  0.8713  2.1405  0.8713  12.431  3.9866 12.431  3.9866 0.000000       0.000000  
1 1 1 9  38 1  o 16.697  1.9156 3.2140  0.6102  2.4158  0.8400  4.1054  0.8877  14.110  3.0627 19.285  2.3017 -5.174783      3.831165  
1 1 1 9  38 2  o 7.6043  2.1801 0.2600  0.5738  1.0394  0.8159  -0.5027 0.8071  9.3398  3.3847 5.8688  2.7486 3.471035       4.360177  
1 1 1 9  38 3  o 17.264  1.7598 3.3449  0.6072  3.2175  0.8409  3.4837  0.8778  16.924  2.4842 17.604  2.4932 -0.6793041     3.519598  
1 1 1 9  38 4  o 13.190  2.1929 1.9673  0.6179  0.9827  0.7948  3.4719  0.9826  9.1178  3.3371 17.262  2.8460 -8.143973      4.385883  
1 1 1 9  38 5  o 26.704  1.3739 7.5844  0.7240  7.0316  0.9376  8.4005  1.1392  25.629  1.8292 27.779  2.0505 -2.150108      2.747864  
1 1 1 9  38 6  o 15.670  2.3506 3.1198  0.7161  2.6082  1.0002  3.6577  1.0256  14.064  3.5529 17.277  3.0788 -3.213077      4.701277  
1 1 1 9  38 7  o 43.286  1.1389 19.884  0.9849  20.962  1.3979  18.821  1.3880  44.513  1.5702 42.058  1.6501 2.454437       2.277803  
1 1 1 9  38 8  o 14.828  2.3710 2.9116  0.7136  3.7004  1.0027  2.1023  1.0157  17.528  2.8604 12.128  3.7821 5.400561       4.741971  
1 1 1 9  38 9  o 7.1288  2.2569 0.1252  0.6644  0.0653  0.9300  0.1875  0.9494  6.9987  3.1529 7.2589  3.2303 -0.2602048     4.513897  
1 1 1 9  38 10 o 14.694  2.2409 2.9419  0.6664  3.9038  0.8900  1.7145  1.0054  18.448  2.4122 10.940  3.7772 7.508101       4.481766  
1 1 1 9  38 11 o 7.8988  2.4029 0.3557  0.7212  1.0412  1.0153  -0.3423 1.0246  9.1347  3.6603 6.6629  3.1140 2.471838       4.805744  
1 1 1 9  38 12 o 20.730  1.7892 5.0148  0.7327  5.3229  1.1371  4.7961  0.9582  21.054  2.7006 20.406  2.3478 0.6478691      3.578421  
1 1 1 9  38 13 o 8.4721  2.3353 0.9190  0.5697  0.8856  0.8535  0.9459  0.7650  8.4049  3.3610 8.5392  3.2433 -0.1342211     4.670632  
1 1 1 9  38 14 o 7.6669  2.1820 0.6456  0.5223  0.8895  0.7396  0.4031  0.7376  8.3203  3.1805 7.0135  2.9881 1.306817       4.363994  
1 1 1 9  38 15 o 8.6507  2.1840 0.6147  0.5268  -0.1316 0.6504  2.0379  0.8982  5.5954  2.5615 11.706  3.5381 -6.110615      4.368042  
1 1 1 9  38 16 f 6.8532  2.0988 0.3821  0.5374  0.5800  0.6620  -0.0005 0.9205  7.1823  2.9244 6.5241  3.0112 0.6582413      4.197534  
1 1 1 9  39 0  o 10.404  4.5886 1.8693  0.9950  1.8693  0.9950  1.8693  0.9950  10.404  4.5886 10.404  4.5886 0.000000       0.000000  
1 1 1 9  39 1  o 18.173  2.0169 3.9776  0.7322  3.9755  1.0141  3.9797  1.0584  18.247  2.7789 18.099  2.9238 0.1470909      4.033731  
1 1 1 9  39 2  o 14.982  2.2822 2.8497  0.6613  2.4987  0.8824  3.2994  0.9989  13.900  3.2323 16.065  3.2226 -2.164702      4.564308  
1 1 1 9  39 3  o 7.1356  2.2207 0.2178  0.6138  0.2778  0.8174  0.1403  0.9294  7.1241  3.0924 7.1471  3.1878 -0.2303505E-01 4.441345  
1 1 1 9  39 4  o 16.594  1.9514 3.3065  0.6230  3.9985  0.8977  2.6636  0.8653  18.673  2.4037 14.514  3.0747 4.159378       3.902715  
1 1 1 9  39 5  o 18.520  1.6318 3.9562  0.5923  3.4165  0.8783  4.4063  0.8020  17.071  2.5725 19.968  2.0083 -2.897722      3.263555  
1 1 1 9  39 6  o 7.2746  2.1191 0.1519  0.5484  1.1534  0.8349  -0.6083 0.7274  9.2992  3.4185 5.2499  2.5053 4.049366       4.238215  
1 1 1 9  39 7  f 9.4583  2.3232 1.2122  0.5390  1.2960  0.7695  1.1314  0.7553  9.7288  3.3071 9.1878  3.2638 0.5410366      4.646430  
1 1 1 9  39 8  o 26.018  1.1745 7.3324  0.6111  7.3081  0.8609  7.3571  0.8677  25.980  1.6570 26.057  1.6649 -0.7741165E-01 2.348943  
1 1 1 9  39 9  o 14.854  2.0865 2.7457  0.6048  2.0191  0.7940  3.7499  0.9335  12.164  3.2148 17.544  2.6605 -5.379792      4.172951  
1 1 1 9  39 10 f 12.647  2.4975 2.3230  0.6560  2.3623  0.9023  2.2789  0.9555  12.900  3.4351 12.394  3.6264 0.5053387      4.995039  
1 1 1 9  39 11 o 16.897  2.0333 3.6547  0.6597  4.3474  0.9364  2.9719  0.9296  19.046  2.4582 14.749  3.2395 4.296850       4.066607  
1 1 1 9  39 12 o 12.957  2.1351 2.2697  0.5467  2.6666  0.7847  1.8954  0.7621  14.327  2.8396 11.588  3.1894 2.739027       4.270257  
1 1 1 9  40 0  o 4.2681  2.9088 -0.1404 0.7275  -0.1404 0.7275  -0.1404 0.7275  4.2681  2.9088 4.2681  2.9088 0.000000       0.000000  
1 1 1 9  40 1  o 8.1565  2.2081 0.8259  0.5161  0.5390  0.7284  1.1151  0.7312  7.3044  3.0327 9.0087  3.2102 -1.704261      4.416195  
1 1 1 9  40 2  o 12.701  2.2102 2.0288  0.5833  1.1492  0.7411  3.4610  0.9457  9.1033  3.2330 16.298  3.0146 -7.194755      4.420465  
1 1 1 9  40 3  o 17.294  1.6939 3.5543  0.5606  4.3716  0.8118  2.8090  0.7752  19.585  2.0723 15.003  2.6801 4.582574       3.387850  
1 1 1 9  40 4  o 15.382  1.8047 2.8902  0.5415  3.1273  0.7715  2.6600  0.7603  16.231  2.3765 14.533  2.7165 1.698109       3.609360  
1 1 1 9  40 5  o 9.2841  2.2909 1.2179  0.5351  1.5303  0.7607  0.9120  0.7528  10.301  3.2825 8.2670  3.1967 2.034045       4.581886  
1 1 1 9  40 6  o 7.8781  2.2181 0.7927  0.5235  0.8182  0.7457  0.7680  0.7350  7.9509  3.1538 7.8053  3.1198 0.1456022      4.436180  
1 1 1 9  40 7  o 16.993  1.9110 3.5269  0.6213  2.7487  0.7999  4.7100  0.9863  14.449  2.8699 19.537  2.5242 -5.087416      3.821982  
1 1 1 10 0  0  o 547.162 6.0780 2996.46 66.494  2996.46 66.494  2996.46 66.494  547.162 6.0780 547.162 6.0780 0.000000       0.000000  
1 1 1 10 0  1  o 112.355 0.9937 126.269 2.2326  126.269 2.2326  126.269 2.2326  112.355 0.9937 112.355 0.9937 0.000000       0.000000  
1 1 1 10 0  2  o 146.669 1.2273 215.171 3.5996  215.171 3.5996  215.171 3.5996  146.669 1.2273 146.669 1.2273 0.000000       0.000000  
1 1 1 10 0  3  o 28.670  0.9113 8.2450  0.5214  8.2450  0.5214  8.2450  0.5214  28.670  0.9113 28.670  0.9113 0.000000       0.000000  
1 1 1 10 0  4  o 341.429 2.7006 1166.19 18.439  1166.19 18.439  1166.19 18.439  341.429 2.7006 341.429 2.7006 0.000000       0.000000  
1 1 1 10 0  5  o 204.619 1.6581 418.804 6.7847  418.804 6.7847  418.804 6.7847  204.619 1.6581 204.619 1.6581 0.000000       0.000000  
1 1 1 10 0  6  o 66.492  0.7789 44.231  1.0355  44.231  1.0355  44.231  1.0355  66.492  0.7789 66.492  0.7789 0.000000       0.000000  
1 1 1 10 0  7  o 218.591 1.7655 477.959 7.7174  477.959 7.7174  477.959 7.7174  218.591 1.7655 218.591 1.7655 0.000000       0.000000  
1 1 1 10 0  8  o 43.273  1.2013 18.770  1.0379  18.770  1.0379  18.770  1.0379  43.273  1.2013 43.273  1.2013 0.000000       0.000000  
1 1 1 10 0  9  o 164.346 1.3702 270.168 4.5031  270.168 4.5031  270.168 4.5031  164.346 1.3702 164.346 1.3702 0.000000       0.000000  
1 1 1 10 0  10 o 120.642 1.2415 145.598 2.9949  145.598 2.9949  145.598 2.9949  120.642 1.2415 120.642 1.2415 0.000000       0.000000  
1 1 1 10 0  11 o 207.633 2.3945 431.397 9.9405  431.397 9.9405  431.397 9.9405  207.633 2.3945 207.633 2.3945 0.000000       0.000000  
1 1 1 10 0  12 o 138.454 1.3918 191.774 3.8530  191.774 3.8530  191.774 3.8530  138.454 1.3918 138.454 1.3918 0.000000       0.000000  
1 1 1 10 0  13 o 76.359  1.2452 58.358  1.9006  58.358  1.9006  58.358  1.9006  76.359  1.2452 76.359  1.2452 0.000000       0.000000  
1 1 1 10 0  14 o 126.409 1.3114 159.860 3.3147  159.860 3.3147  159.860 3.3147  126.409 1.3114 126.409 1.3114 0.000000       0.000000  
1 1 1 10 0  15 o 87.863  1.3424 77.262  2.3577  77.262  2.3577  77.262  2.3577  87.863  1.3424 87.863  1.3424 0.000000       0.000000  
1 1 1 10 0  16 o 107.000 1.0108 114.531 2.1628  114.531 2.1628  114.531 2.1628  107.000 1.0108 107.000 1.0108 0.000000       0.000000  
1 1 1 10 0  17 o 39.259  1.1340 15.453  0.8888  15.453  0.8888  15.453  0.8888  39.259  1.1340 39.259  1.1340 0.000000       0.000000  
1 1 1 10 0  18 o 169.773 2.0293 288.481 6.8883  288.481 6.8883  288.481 6.8883  169.773 2.0293 169.773 2.0293 0.000000       0.000000  
1 1 1 10 0  19 o 103.153 1.1511 106.465 2.3742  106.465 2.3742  106.465 2.3742  103.153 1.1511 103.153 1.1511 0.000000       0.000000  
1 1 1 10 0  20 o 33.381  1.0635 11.179  0.7084  11.179  0.7084  11.179  0.7084  33.381  1.0635 33.381  1.0635 0.000000       0.000000  
1 1 1 10 0  21 o 58.743  0.8709 34.535  1.0226  34.535  1.0226  34.535  1.0226  58.743  0.8709 58.743  0.8709 0.000000       0.000000  
1 1 1 10 0  22 o 72.897  0.9007 53.172  1.3127  53.172  1.3127  53.172  1.3127  72.897  0.9007 72.897  0.9007 0.000000       0.000000  
1 1 1 10 0  23 o 7.0480  3.5382 0.7368  0.6065  0.7368  0.6065  0.7368  0.6065  7.0480  3.5382 7.0480  3.5382 0.000000       0.000000  
1 1 1 10 0  24 o 5.5327  3.2733 0.3565  0.6118  0.3565  0.6118  0.3565  0.6118  5.5327  3.2733 5.5327  3.2733 0.000000       0.000000  
1 1 1 10 0  25 o 69.421  1.0848 48.247  1.5054  48.247  1.5054  48.247  1.5054  69.421  1.0848 69.421  1.0848 0.000000       0.000000  
1 1 1 10 0  26 o 61.591  0.9365 37.972  1.1530  37.972  1.1530  37.972  1.1530  61.591  0.9365 61.591  0.9365 0.000000       0.000000  
1 1 1 10 0  27 o 31.849  1.2387 10.196  0.7864  10.196  0.7864  10.196  0.7864  31.849  1.2387 31.849  1.2387 0.000000       0.000000  
1 1 1 10 0  28 o 52.960  0.9958 28.088  1.0539  28.088  1.0539  28.088  1.0539  52.960  0.9958 52.960  0.9958 0.000000       0.000000  
1 1 1 10 0  29 o 92.560  1.2035 85.776  2.2271  85.776  2.2271  85.776  2.2271  92.560  1.2035 92.560  1.2035 0.000000       0.000000  
1 1 1 10 0  30 o 24.367  2.4568 6.1341  1.1752  6.1341  1.1752  6.1341  1.1752  24.367  2.4568 24.367  2.4568 0.000000       0.000000  
1 1 1 10 0  31 o 32.413  1.3779 10.574  0.8898  10.574  0.8898  10.574  0.8898  32.413  1.3779 32.413  1.3779 0.000000       0.000000  
1 1 1 10 0  32 o 24.082  1.7578 5.9044  0.8376  5.9044  0.8376  5.9044  0.8376  24.082  1.7578 24.082  1.7578 0.000000       0.000000  
1 1 1 10 0  33 o 55.896  1.0859 31.311  1.2129  31.311  1.2129  31.311  1.2129  55.896  1.0859 55.896  1.0859 0.000000       0.000000  
1 1 1 10 0  34 o 91.506  1.0950 83.872  2.0034  83.872  2.0034  83.872  2.0034  91.506  1.0950 91.506  1.0950 0.000000       0.000000  
1 1 1 10 0  35 o 44.838  1.2125 20.186  1.0855  20.186  1.0855  20.186  1.0855  44.838  1.2125 44.838  1.2125 0.000000       0.000000  
1 1 1 10 0  36 o 56.072  1.5059 31.632  1.6861  31.632  1.6861  31.632  1.6861  56.072  1.5059 56.072  1.5059 0.000000       0.000000  
1 1 1 10 0  37 o 25.526  1.9023 6.6742  0.9604  6.6742  0.9604  6.6742  0.9604  25.526  1.9023 25.526  1.9023 0.000000       0.000000  
1 1 1 10 0  38 o 27.136  1.6248 7.4991  0.8752  7.4991  0.8752  7.4991  0.8752  27.136  1.6248 27.136  1.6248 0.000000       0.000000  
1 1 1 10 0  39 o 5.9719  3.5919 0.4339  0.7572  0.4339  0.7572  0.4339  0.7572  5.9719  3.5919 5.9719  3.5919 0.000000       0.000000  
1 1 1 10 0  40 o 40.279  1.2700 16.394  1.0209  16.394  1.0209  16.394  1.0209  40.279  1.2700 40.279  1.2700 0.000000       0.000000  
1 1 1 10 0  41 f 19.811  2.1175 4.1597  0.8221  4.1597  0.8221  4.1597  0.8221  19.811  2.1175 19.811  2.1175 0.000000       0.000000  
1 1 1 10 0  42 o 12.797  3.5213 2.0869  0.7782  2.0869  0.7782  2.0869  0.7782  12.797  3.5213 12.797  3.5213 0.000000       0.000000  
1 1 1 10 0  43 o 4.1705  2.8808 -0.3503 0.7605  -0.3503 0.7605  -0.3503 0.7605  4.1705  2.8808 4.1705  2.8808 0.000000       0.000000  
1 1 1 10 0  44 o 8.4618  4.3881 1.3096  0.9498  1.3096  0.9498  1.3096  0.9498  8.4618  4.3881 8.4618  4.3881 0.000000       0.000000  
1 1 1 10 0  45 o 4.7924  3.2758 -0.1951 0.9344  -0.1951 0.9344  -0.1951 0.9344  4.7924  3.2758 4.7924  3.2758 0.000000       0.000000  
1 1 1 10 0  46 o 10.883  4.0682 1.8702  0.8222  1.8702  0.8222  1.8702  0.8222  10.883  4.0682 10.883  4.0682 0.000000       0.000000  
1 1 1 10 1  0  f 30.397  0.8664 9.2624  0.5258  9.2624  0.5258  9.2624  0.5258  30.397  0.8664 30.397  0.8664 0.000000       0.000000  
1 1 1 10 1  1  o 168.957 0.9819 285.483 3.3180  286.709 4.7181  284.283 4.6670  169.316 1.3933 168.598 1.3841 0.7176819      1.963885  
1 1 1 10 1  2  o 109.670 0.6897 120.281 1.5127  120.004 2.1355  120.559 2.1431  109.544 0.9747 109.797 0.9760 -0.2527924     1.379353  
1 1 1 10 1  3  o 49.082  0.6090 24.070  0.5973  23.612  0.8248  24.575  0.8660  48.591  0.8487 49.572  0.8735 -0.9805794     1.217917  
1 1 1 10 1  4  o 234.079 1.3277 547.952 6.2147  543.811 8.6938  552.279 8.8873  233.175 1.8642 234.982 1.8911 -1.807724      2.655453  
1 1 1 10 1  5  f 274.162 1.5442 751.784 8.4663  747.318 11.876  756.398 12.073  273.334 2.1724 274.989 2.1952 -1.654785      3.088392  
1 1 1 10 1  6  o 158.103 0.9310 249.991 2.9440  249.848 4.1606  250.133 4.1664  158.058 1.3162 158.148 1.3172 -0.9002686E-01 1.862097  
1 1 1 10 1  7  o 124.323 0.8252 154.919 2.0443  159.154 2.7970  150.062 2.9952  126.152 1.1086 122.494 1.2226 3.657410       1.650370  
1 1 1 10 1  8  o 243.662 1.3823 593.849 6.7362  594.964 9.5510  592.745 9.5020  243.889 1.9581 243.434 1.9517 0.4551544      2.764598  
1 1 1 10 1  9  f 176.800 1.0329 312.595 3.6521  315.015 5.2078  310.253 5.1230  177.473 1.4672 176.127 1.4543 1.346130       2.065871  
1 1 1 10 1  10 o 233.290 1.7217 543.568 7.8403  548.680 12.565  540.310 10.033  234.175 2.6829 232.404 2.1585 1.770569       3.443399  
1 1 1 10 1  11 o 181.692 3.0210 330.389 10.978  330.389 10.978  ?       ?       181.692 3.0210 ?       ?      ?              ?         
1 1 1 10 1  12 o 142.930 1.1217 205.046 3.1667  199.727 4.8442  209.015 4.1846  141.303 1.7141 144.557 1.4474 -3.254440      2.243467  
1 1 1 10 1  13 o 316.588 1.9285 1001.62 12.047  994.143 15.768  1012.10 18.671  315.192 2.5014 317.985 2.9358 -2.793152      3.856949  
1 1 1 10 1  14 o 186.321 1.1787 347.280 4.3484  347.380 5.7568  347.147 6.6355  186.356 1.5446 186.285 1.7810 0.7086182E-01  2.357460  
1 1 1 10 1  15 o 190.306 1.3323 358.250 4.4786  353.730 5.2099  371.047 8.7662  188.053 1.3852 192.559 2.2762 -4.506042      2.664593  
1 1 1 10 1  16 o 172.043 1.2408 297.740 4.0677  301.528 5.0549  290.779 6.8516  173.617 1.4558 170.469 2.0096 3.147903       2.481513  
1 1 1 10 1  17 o 60.887  0.7437 37.055  0.8486  37.011  1.0328  37.147  1.4886  60.833  0.8489 60.940  1.2213 -0.1069450     1.487378  
1 1 1 10 1  18 o 90.780  0.8656 81.425  1.5149  86.174  2.5338  78.783  1.8898  92.812  1.3650 88.749  1.0647 4.062759       1.731146  
1 1 1 10 1  19 o 87.094  0.8053 75.393  1.3111  77.245  2.3233  74.528  1.5882  87.869  1.3220 86.320  0.9200 1.549042       1.610600  
1 1 1 10 1  20 f 29.341  0.8135 8.6191  0.4769  9.0137  0.6731  8.2211  0.6760  30.017  1.1211 28.666  1.1790 1.350702       1.626971  
1 1 1 10 1  21 o 29.063  0.8332 8.4503  0.4843  8.5698  0.6872  8.3323  0.6826  29.267  1.1740 28.859  1.1826 0.4084873      1.666412  
1 1 1 10 1  22 o 147.645 0.9143 218.138 2.6998  219.037 3.8309  217.251 3.8054  147.947 1.2947 147.343 1.2913 0.6044464      1.828594  
1 1 1 10 1  23 o 56.897  0.6369 32.386  0.7247  32.322  1.0212  32.452  1.0287  56.840  0.8983 56.954  0.9031 -0.1136589     1.273799  
1 1 1 10 1  24 o 26.861  0.9223 7.2214  0.4943  7.9155  0.7078  6.5608  0.6905  28.122  1.2585 25.601  1.3487 2.521025       1.844645  
1 1 1 10 1  25 o 99.623  0.7272 99.313  1.4490  99.472  2.0528  99.155  2.0456  99.702  1.0295 99.543  1.0275 0.1586914      1.454488  
1 1 1 10 1  26 o 51.204  0.7366 26.374  0.7483  25.010  1.1147  27.494  1.0096  49.989  1.1149 52.418  0.9631 -2.428810      1.473265  
1 1 1 10 1  27 o 18.588  1.3451 3.4657  0.4997  3.6500  0.7103  3.2851  0.7030  19.079  1.8614 18.098  1.9423 0.9810753      2.690263  
1 1 1 10 1  28 o 51.400  0.7101 26.437  0.7299  26.211  1.0250  26.669  1.0397  51.177  1.0014 51.622  1.0070 -0.4444275     1.420194  
1 1 1 10 1  29 o 33.175  1.0662 11.013  0.7063  11.911  1.0187  10.181  0.9802  34.478  1.4773 31.873  1.5377 2.604887       2.132320  
1 1 1 10 1  30 o 52.001  1.0694 27.103  1.1122  27.267  1.5738  26.940  1.5721  52.158  1.5086 51.843  1.5162 0.3150444      2.138890  
1 1 1 10 1  31 o 73.993  0.7208 54.813  1.0667  54.486  1.5062  55.142  1.5108  73.771  1.0208 74.214  1.0179 -0.4430084     1.441596  
1 1 1 10 1  32 o 18.187  1.6767 3.4308  0.5737  4.5081  0.8218  2.4069  0.8012  21.173  1.9407 15.202  2.7348 5.971396       3.353484  
1 1 1 10 1  33 o 37.469  0.9189 14.080  0.6886  14.099  0.9765  14.061  0.9711  37.494  1.3022 37.444  1.2968 0.4925156E-01  1.837764  
1 1 1 10 1  34 o 20.244  1.4854 4.1355  0.5993  4.6035  0.8589  3.6916  0.8366  21.368  2.0098 19.120  2.1877 2.247395       2.970726  
1 1 1 10 1  35 o 38.038  1.0111 14.648  0.7592  15.264  1.0088  13.843  1.1528  38.985  1.2938 37.091  1.5540 1.894413       2.022122  
1 1 1 10 1  36 o 23.614  1.6001 5.6710  0.7467  5.6429  0.9822  5.7094  1.1492  23.577  2.0830 23.652  2.4294 -0.7510948E-01 3.200176  
1 1 1 10 1  37 o 22.310  1.5693 5.0682  0.6730  5.1449  1.1207  5.0249  0.8416  22.377  2.5043 22.242  1.8919 0.1342754      3.138568  
1 1 1 10 1  38 o 21.970  1.3526 4.9412  0.5917  4.3968  0.8327  5.4965  0.8411  20.721  2.0094 23.219  1.8112 -2.497955      2.705176  
1 1 1 10 1  39 o 21.872  1.3397 4.9351  0.5818  5.6607  0.8295  4.2323  0.8163  23.500  1.7648 20.244  2.0161 3.255442       2.679438  
1 1 1 10 1  40 o 19.745  1.5787 3.9799  0.6135  5.1334  0.9473  3.1467  0.8051  22.186  2.1348 17.304  2.3263 4.882576       3.157379  
1 1 1 10 1  41 o 17.281  1.6427 3.1940  0.5613  2.6493  0.7873  3.7572  0.8005  15.687  2.5094 18.875  2.1205 -3.187246      3.285399  
1 1 1 10 1  42 o 17.949  1.5929 3.4790  0.5718  3.5420  0.8111  3.4167  0.8062  18.119  2.2382 17.779  2.2672 0.3404865      3.185901  
1 1 1 10 1  43 f 9.9491  2.3147 1.1951  0.5596  1.6529  0.7867  0.7263  0.7961  11.494  3.2674 8.4043  3.2796 3.089626       4.629416  
1 1 1 10 1  44 o 7.4394  2.3747 -0.0618 0.7327  0.6293  1.1876  -0.4866 0.9311  8.6244  3.7354 6.2544  2.9333 2.370009       4.749426  
1 1 1 10 1  45 o 10.470  2.3915 1.4564  0.7425  -0.3117 1.1852  2.5985  0.9526  7.0761  3.3170 13.863  3.4460 -6.787374      4.783065  
1 1 1 10 1  46 o 6.8969  2.1472 0.2794  0.5798  0.4986  0.8167  0.0566  0.8234  7.3228  3.1328 6.4710  2.9374 0.8517761      4.294489  
1 1 1 10 2  0  o 20.699  1.1256 4.3224  0.4631  4.3224  0.4631  4.3224  0.4631  20.699  1.1256 20.699  1.1256 0.000000       0.000000  
1 1 1 10 2  1  o 52.766  0.5429 27.884  0.5691  27.486  0.8520  28.204  0.7648  52.426  0.8126 53.107  0.7201 -0.6812096     1.085725  
1 1 1 10 2  2  o 186.693 1.0748 348.583 4.0130  347.972 5.6594  349.200 5.6912  186.528 1.5170 186.857 1.5229 -0.3287048     2.149557  
1 1 1 10 2  3  o 291.777 1.6392 851.391 9.5632  859.953 13.708  843.271 13.348  293.205 2.3376 290.349 2.2986 2.856354       3.278436  
1 1 1 10 2  4  o 71.574  0.5989 51.418  0.8518  53.115  1.1528  49.378  1.2640  72.879  0.7909 70.268  0.8994 2.610756       1.197703  
1 1 1 10 2  5  o 33.248  0.6761 10.828  0.4422  9.8865  0.5671  12.289  0.7064  31.442  0.9019 35.055  1.0076 -3.612524      1.352231  
1 1 1 10 2  6  o 410.240 2.2873 1683.69 18.763  1669.37 26.220  1698.71 26.860  408.454 3.2097 412.025 3.2595 -3.570190      4.574564  
1 1 1 10 2  7  o 162.590 1.0353 264.233 3.3269  265.404 5.1192  263.376 4.3773  162.900 1.5713 162.280 1.3487 0.6202850      2.070696  
1 1 1 10 2  8  o 33.733  0.7812 11.368  0.5265  11.649  0.7647  11.114  0.7261  34.129  1.1203 33.337  1.0891 0.7920418      1.562406  
1 1 1 10 2  9  o 329.663 2.3881 1087.32 15.414  1089.21 24.442  1086.08 19.862  329.874 3.7047 329.453 3.0144 0.4208984      4.776186  
1 1 1 10 2  10 o 206.272 1.5321 425.886 6.1992  426.922 8.0246  424.354 9.7629  206.590 1.9422 205.953 2.3702 0.6370392      3.064258  
1 1 1 10 2  11 o 77.951  0.6515 60.900  1.0082  61.901  1.3525  59.647  1.5127  78.675  0.8595 77.228  0.9794 1.446213       1.303056  
1 1 1 10 2  12 o 122.176 1.0060 148.740 2.3893  146.954 3.0314  151.671 3.8822  121.214 1.2504 123.138 1.5764 -1.924034      2.012071  
1 1 1 10 2  13 o 155.236 1.1575 238.940 3.3264  235.552 3.9931  246.621 6.0127  153.463 1.3010 157.010 1.9148 -3.547363      2.314930  
1 1 1 10 2  14 o 59.227  0.6171 35.104  0.7026  35.165  0.8800  34.998  1.1668  59.298  0.7420 59.156  0.9862 0.1423798      1.234154  
1 1 1 10 2  15 o 222.863 1.5608 498.937 6.6113  503.279 8.1834  490.776 11.218  224.288 1.8243 221.438 2.5331 2.850266       3.121650  
1 1 1 10 2  16 o 105.693 0.9097 112.418 1.9078  118.319 2.5839  105.347 2.8287  108.762 1.1879 102.623 1.3782 6.139236       1.819472  
1 1 1 10 2  17 o 195.327 1.1950 378.509 4.4394  371.558 5.4627  392.028 7.6183  192.723 1.4173 197.930 1.9245 -5.207153      2.390044  
1 1 1 10 2  18 o 76.224  0.7487 57.504  1.0189  56.775  1.1928  59.470  1.9600  75.344  0.7916 77.103  1.2710 -1.758904      1.497364  
1 1 1 10 2  19 o 138.404 1.2238 191.527 3.3845  187.654 4.6689  195.815 4.9132  136.933 1.7048 139.876 1.7563 -2.942673      2.447633  
1 1 1 10 2  20 o 43.772  0.9374 19.147  0.8201  19.842  1.1863  18.512  1.1350  44.532  1.3320 43.013  1.3194 1.518578       1.874858  
1 1 1 10 2  21 o 132.821 0.8436 176.490 2.2409  177.914 3.1875  175.098 3.1511  133.351 1.1952 132.292 1.1910 1.059082       1.687267  
1 1 1 10 2  22 o 78.697  0.6942 62.155  1.0871  64.228  1.4803  59.728  1.6017  80.128  0.9237 77.266  1.0365 2.861641       1.388360  
1 1 1 10 2  23 o 69.542  0.6378 48.382  0.8871  48.409  1.2558  48.355  1.2534  69.561  0.9027 69.523  0.9014 0.3826141E-01  1.275682  
1 1 1 10 2  24 o 109.113 0.7555 119.109 1.6483  117.987 2.3020  120.289 2.3613  108.586 1.0600 109.639 1.0768 -1.053032      1.511013  
1 1 1 10 2  25 o 53.213  0.6674 28.320  0.7101  29.020  1.0159  27.652  0.9929  53.855  0.9432 52.570  0.9444 1.285480       1.334739  
1 1 1 10 2  26 o 38.140  0.7706 14.558  0.5878  14.642  0.8344  14.475  0.8281  38.249  1.0908 38.031  1.0887 0.2184029      1.541131  
1 1 1 10 2  27 o 84.640  0.6960 71.690  1.1782  72.141  1.6767  71.250  1.6560  84.903  0.9874 84.377  0.9813 0.5253601      1.392096  
1 1 1 10 2  28 o 59.400  0.6919 35.292  0.8218  36.332  1.1765  34.302  1.1484  60.254  0.9763 58.546  0.9807 1.708172       1.383833  
1 1 1 10 2  29 o 70.742  0.8126 50.017  1.1486  48.184  1.5812  52.065  1.6711  69.373  1.1397 72.111  1.1587 -2.737976      1.625267  
1 1 1 10 2  30 o 51.196  0.9769 26.228  0.9832  26.446  1.5423  26.079  1.2761  51.366  1.5013 51.026  1.2505 0.3399239      1.953827  
1 1 1 10 2  31 o 38.360  0.8631 14.741  0.6620  14.838  0.9269  14.640  0.9458  38.490  1.2041 38.230  1.2369 0.2596855      1.726235  
1 1 1 10 2  32 f 9.0355  2.2455 0.5891  0.5492  1.2367  0.7873  -0.0247 0.7665  10.981  3.3112 7.0897  3.0341 3.891625       4.491069  
1 1 1 10 2  33 o 31.132  1.0336 9.7603  0.6409  8.8053  0.9111  10.696  0.9017  29.613  1.5383 32.650  1.3809 -3.037296      2.067186  
1 1 1 10 2  34 o 40.074  0.8880 16.096  0.7114  16.822  1.0229  15.415  0.9900  40.949  1.2489 39.198  1.2628 1.751316       1.776054  
1 1 1 10 2  35 o 19.178  1.9032 3.9390  0.6706  4.3298  0.8506  3.2972  1.0901  20.693  2.0554 17.663  3.2038 3.029415       3.806442  
1 1 1 10 2  36 o 10.344  2.4433 1.0675  0.5961  1.1872  0.8181  0.9321  0.8703  10.722  3.4028 9.9662  3.5072 0.7555246      4.886682  
1 1 1 10 2  37 o 19.436  1.9460 4.3153  0.6578  2.9509  1.0931  5.0899  0.8237  16.479  3.4301 22.394  1.8391 -5.914925      3.892047  
1 1 1 10 2  38 o 15.647  1.8631 2.5981  0.5667  2.3186  0.8082  2.8685  0.7948  14.645  2.8614 16.649  2.3870 -2.003844      3.726260  
1 1 1 10 2  39 o 44.445  0.8508 19.981  0.7562  20.223  1.0793  19.747  1.0597  44.708  1.2071 44.182  1.1992 0.5257988      1.701540  
1 1 1 10 2  40 o 23.149  1.2952 5.5295  0.5995  5.4937  0.8564  5.5640  0.8394  23.065  1.8566 23.232  1.8065 -0.1666145     2.590388  
1 1 1 10 2  41 o 33.627  0.9956 11.570  0.6689  12.318  0.9644  10.876  0.9286  34.683  1.3903 32.570  1.4255 2.113083       1.991203  
1 1 1 10 2  42 o 15.153  1.9663 2.6598  0.5687  3.6685  0.8134  1.6951  0.7954  18.462  2.2028 11.845  3.2576 6.617158       3.932522  
1 1 1 10 2  43 f 7.6367  2.2304 0.4351  0.5544  0.5832  0.8110  0.3052  0.7597  8.0461  3.2517 7.2274  3.0538 0.8187389      4.460841  
1 1 1 10 2  44 o 12.953  2.7687 2.4450  0.7858  2.1764  1.2707  2.6114  0.9999  11.951  4.2345 13.956  3.5682 -2.005195      5.537408  
1 1 1 10 2  45 o 6.3736  2.1389 -0.6013 0.7426  -1.2336 1.2017  -0.2106 0.9446  6.1782  3.0106 6.5689  3.0389 -0.3907752     4.277731  
1 1 1 10 2  46 o 21.990  1.4623 5.5208  0.6430  5.6207  0.9104  5.4215  0.9083  22.213  2.0493 21.767  2.0864 0.4457874      2.924503  
1 1 1 10 3  0  o 33.152  0.8278 11.011  0.5481  11.011  0.5481  11.011  0.5481  33.152  0.8278 33.152  0.8278 0.000000       0.000000  
1 1 1 10 3  1  o 476.022 2.6481 2267.45 25.207  2283.98 36.002  2251.55 35.305  477.721 3.7681 474.322 3.7216 3.398468       5.296154  
1 1 1 10 3  2  o 144.724 0.9296 209.865 2.6732  213.115 3.5974  205.858 3.9948  145.979 1.2322 143.470 1.3922 2.508957       1.859159  
1 1 1 10 3  3  o 137.636 0.8240 189.437 2.2682  188.339 3.1858  190.565 3.2301  137.232 1.1607 138.040 1.1700 -0.8083191     1.648067  
1 1 1 10 3  4  o 323.179 1.9608 1043.12 12.495  1055.52 19.418  1034.35 16.324  324.805 2.9892 321.553 2.5384 3.251465       3.921561  
1 1 1 10 3  5  o 43.000  0.6688 18.431  0.5739  19.386  0.8462  17.617  0.7811  44.028  0.9610 41.971  0.9305 2.056831       1.337610  
1 1 1 10 3  6  o 137.321 0.9626 188.555 2.6432  186.774 3.6971  190.418 3.7803  136.658 1.3527 137.984 1.3698 -1.326477      1.925151  
1 1 1 10 3  7  o 382.905 2.6194 1467.15 18.907  1466.61 23.148  1468.24 32.771  382.853 3.0231 382.957 4.2787 -0.1033936     5.238883  
1 1 1 10 3  8  f 113.712 1.4337 129.321 3.2606  129.321 3.2606  ?       ?       113.712 1.4337 ?       ?      ?              ?         
1 1 1 10 3  9  o 152.873 1.1832 231.895 3.4907  226.885 4.3711  240.713 5.7995  150.615 1.4511 155.130 1.8692 -4.514191      2.366362  
1 1 1 10 3  10 o 115.840 0.8012 134.181 1.8331  134.068 2.4098  134.337 2.8240  115.783 1.0407 115.897 1.2183 -0.1140976     1.602303  
1 1 1 10 3  11 o 136.439 0.8357 186.181 2.2804  185.932 3.2145  186.433 3.2354  136.348 1.1788 136.531 1.1849 -0.1834717     1.671360  
1 1 1 10 3  12 o 80.710  0.9900 65.147  1.5981  65.147  1.5981  ?       ?       80.710  0.9900 ?       ?      ?              ?         
1 1 1 10 3  13 o 138.370 1.2041 190.336 3.3160  203.108 4.9961  180.280 4.4334  142.492 1.7531 134.248 1.6512 8.243668       2.408285  
1 1 1 10 3  14 o 114.893 0.9097 132.098 1.9585  132.225 2.3850  131.837 3.4321  114.981 1.0371 114.805 1.4947 0.1766586      1.819307  
1 1 1 10 3  15 o 186.343 1.3316 348.174 4.6919  349.766 5.7695  345.065 8.0626  186.989 1.5427 185.697 2.1709 1.291412       2.663243  
1 1 1 10 3  16 o 146.878 0.9320 215.133 2.6312  213.430 3.2872  218.170 4.3895  146.077 1.1252 147.679 1.4861 -1.602081      1.864027  
1 1 1 10 3  17 o 111.694 0.9844 123.039 2.1105  118.782 2.6163  130.969 3.5709  108.972 1.2004 114.415 1.5605 -5.442909      1.968808  
1 1 1 10 3  18 o 221.688 1.3320 489.599 5.6610  484.053 7.0437  499.718 9.5138  219.947 1.6012 223.428 2.1291 -3.480331      2.663982  
1 1 1 10 3  19 o 188.959 1.1507 357.785 4.2219  359.272 5.3683  355.373 6.8354  189.491 1.4165 188.426 1.8138 1.065140       2.301392  
1 1 1 10 3  20 o 86.750  0.8529 75.347  1.4502  75.017  2.2890  75.568  1.8744  86.587  1.3218 86.913  1.0783 -0.3258972     1.705862  
1 1 1 10 3  21 o 60.300  0.7946 36.140  0.9322  35.382  1.1820  37.387  1.5161  59.472  0.9938 61.128  1.2401 -1.655727      1.589132  
1 1 1 10 3  22 o 127.141 1.0039 161.796 2.4037  161.802 2.9405  161.783 4.1733  127.164 1.1562 127.118 1.6415 0.4604340E-01  2.007803  
1 1 1 10 3  23 o 98.315  0.7132 96.687  1.4018  95.896  1.9511  97.531  2.0155  97.900  0.9965 98.730  1.0207 -0.8296967     1.426469  
1 1 1 10 3  24 o 101.916 0.7284 103.925 1.4847  104.710 2.1137  103.160 2.0860  102.296 1.0331 101.536 1.0272 0.7598343      1.456885  
1 1 1 10 3  25 o 69.616  0.6561 48.444  0.9130  49.965  1.3171  47.037  1.2668  70.666  0.9319 68.565  0.9238 2.101837       1.312202  
1 1 1 10 3  26 o 67.403  0.6615 45.459  0.8918  45.614  1.2608  45.304  1.2615  67.518  0.9337 67.287  0.9374 0.2300949      1.323093  
1 1 1 10 3  27 o 96.233  0.7299 92.627  1.4042  94.583  2.0229  90.808  1.9507  97.212  1.0405 95.254  1.0240 1.958321       1.459811  
1 1 1 10 3  28 o 22.226  1.2902 4.8848  0.5681  4.4885  0.7438  5.4395  0.8801  21.161  1.7575 23.291  1.8893 -2.129593      2.580382  
1 1 1 10 3  29 o 52.456  0.8366 27.545  0.8775  27.158  1.2276  27.949  1.2549  52.080  1.1786 52.832  1.1876 -0.7521324     1.673161  
1 1 1 10 3  30 o 40.045  0.9770 16.068  0.7824  15.835  1.0998  16.306  1.1133  39.752  1.3833 40.339  1.3800 -0.5872040     1.953922  
1 1 1 10 3  31 o 8.9849  2.4077 0.5828  0.5919  0.5508  0.7922  0.6233  0.8906  8.7198  3.3038 9.2500  3.5034 -0.5302143     4.815494  
1 1 1 10 3  32 o 42.492  0.8421 18.086  0.7155  18.563  1.0253  17.634  0.9989  43.038  1.1912 41.947  1.1906 1.090733       1.684198  
1 1 1 10 3  33 o 27.132  1.1454 7.3947  0.6215  7.4809  0.8854  7.3109  0.8725  27.288  1.6224 26.976  1.6171 0.3113766      2.290715  
1 1 1 10 3  34 o 33.640  1.0809 11.468  0.7185  12.125  0.9620  10.640  1.0803  34.753  1.3841 32.527  1.6607 2.225979       2.161839  
1 1 1 10 3  35 o 35.691  1.1418 12.696  0.7830  12.360  0.9739  13.309  1.3167  35.064  1.3887 36.318  1.8127 -1.254044      2.283518  
1 1 1 10 3  36 o 31.325  1.0240 9.9062  0.6399  9.1186  0.9071  10.686  0.9028  30.073  1.5081 32.577  1.3857 -2.503771      2.048044  
1 1 1 10 3  37 o 18.016  1.9571 3.4595  0.6473  3.2163  1.0903  3.5919  0.8044  17.273  3.2748 18.760  2.1439 -1.486465      3.914204  
1 1 1 10 3  38 o 10.769  2.1427 0.9580  0.5754  2.3922  0.8880  -0.0801 0.7555  14.774  3.1039 6.7645  2.9548 8.009300       4.285423  
1 1 1 10 3  39 o 19.592  1.5117 4.0071  0.5871  3.4507  0.8366  4.5469  0.8240  18.187  2.2999 20.996  1.9623 -2.808643      3.023319  
1 1 1 10 3  40 f 19.028  1.5015 3.7722  0.5699  4.1637  0.8210  3.4082  0.7916  20.006  2.0519 18.051  2.1927 1.955513       3.003060  
1 1 1 10 3  41 o 20.617  1.4118 4.4640  0.5818  4.6552  0.8394  4.2872  0.8071  21.043  1.9946 20.192  1.9986 0.8509331      2.823577  
1 1 1 10 3  42 o 17.115  1.7220 3.2076  0.5882  3.0723  0.8456  3.3344  0.8187  16.707  2.5309 17.524  2.3359 -0.8172817     3.444082  
1 1 1 10 3  43 o 16.472  1.7874 3.0444  0.5881  3.1237  0.8560  2.9735  0.8095  16.643  2.5715 16.300  2.4831 0.3423748      3.574737  
1 1 1 10 3  44 o 6.7301  2.1740 -0.2372 0.6733  -0.8416 0.9716  0.3212  0.9340  5.9328  2.8465 7.5274  3.2867 -1.594627      4.347987  
1 1 1 10 3  45 o 7.8218  2.3869 0.4881  0.6904  0.1646  0.9814  0.8052  0.9716  7.2130  3.2446 8.4307  3.5015 -1.217714      4.773721  
1 1 1 10 3  46 o 18.310  1.7128 4.0155  0.6266  4.2285  0.8935  3.8094  0.8790  18.852  2.3697 17.767  2.4737 1.085262       3.425612  
1 1 1 10 4  0  o 108.543 1.1384 117.858 2.4708  117.858 2.4708  117.858 2.4708  108.543 1.1384 108.543 1.1384 0.000000       0.000000  
1 1 1 10 4  1  o 317.797 1.9241 1011.01 12.119  1005.62 18.391  1015.15 16.112  317.039 2.9005 318.556 2.5288 -1.517303      3.848105  
1 1 1 10 4  2  o 319.539 1.9344 1022.09 12.251  1016.93 18.591  1026.06 16.289  318.815 2.9156 320.263 2.5430 -1.447479      3.868825  
1 1 1 10 4  3  o 285.263 1.7375 813.166 9.7845  819.409 15.130  808.678 12.828  286.195 2.6433 284.331 2.2558 1.864502       3.474997  
1 1 1 10 4  4  o 220.159 1.5516 483.511 6.3818  481.146 7.7384  488.540 11.283  219.330 1.7641 220.987 2.5530 -1.656799      3.103171  
1 1 1 10 4  5  o 521.051 3.1292 2718.38 32.279  2719.82 42.728  2716.47 49.267  521.255 4.0986 520.847 4.7295 0.4083252      6.258337  
1 1 1 10 4  6  o 287.183 2.0846 825.471 11.738  826.649 15.177  823.718 18.516  287.453 2.6399 286.912 3.2268 0.5408630      4.169139  
1 1 1 10 4  7  o 136.311 1.6450 185.841 4.4846  185.841 4.4846  ?       ?       136.311 1.6450 ?       ?      ?              ?         
1 1 1 10 4  8  o 88.806  0.8694 78.455  1.5366  74.920  2.0558  82.930  2.3131  86.552  1.1876 91.061  1.2701 -4.508430      1.738830  
1 1 1 10 4  9  o 187.056 1.1652 350.668 4.3463  360.430 5.9708  339.666 6.3387  189.832 1.5727 184.279 1.7199 5.552567       2.330498  
1 1 1 10 4  10 o 243.032 1.3829 590.606 6.7187  598.650 9.6691  583.096 9.3427  244.631 1.9763 241.434 1.9348 3.197052       2.765732  
1 1 1 10 4  11 o 218.027 1.2907 476.272 5.4578  478.616 6.9288  472.441 8.8593  218.744 1.5838 217.311 2.0384 1.433929       2.581346  
1 1 1 10 4  12 o 151.887 1.1754 230.033 3.4625  227.805 4.3799  233.744 5.6539  150.915 1.4511 152.858 1.8494 -1.943466      2.350738  
1 1 1 10 4  13 o 123.252 1.2947 151.616 2.6880  151.317 3.0626  152.618 5.6084  123.000 1.2450 123.503 2.2705 -0.5030136     2.589458  
1 1 1 10 4  14 o 223.544 1.5176 500.777 6.1443  501.825 7.2853  498.197 11.435  223.977 1.6263 223.111 2.5627 0.8665466      3.035167  
1 1 1 10 4  15 o 204.621 1.3760 418.773 5.6290  413.707 7.8303  424.191 8.0978  203.342 1.9254 205.900 1.9664 -2.557907      2.752098  
1 1 1 10 4  16 o 159.654 1.0371 255.131 3.2752  255.975 4.3278  254.000 5.0105  159.968 1.3527 159.340 1.5723 0.6271515      2.074101  
1 1 1 10 4  17 o 99.257  0.7195 98.619  1.3804  98.850  1.7423  98.229  2.2623  99.416  0.8763 99.098  1.1414 0.3182220      1.439018  
1 1 1 10 4  18 o 148.351 0.9419 220.138 2.7018  220.030 3.4097  220.320 4.4291  148.310 1.1495 148.392 1.4924 -0.8135986E-01 1.883758  
1 1 1 10 4  19 o 139.748 0.9010 195.901 2.4510  197.652 3.1331  193.141 3.9349  140.563 1.1145 138.934 1.4161 1.628922       1.802065  
1 1 1 10 4  20 o 185.234 1.1908 343.292 4.3649  342.407 5.7651  344.480 6.6815  184.967 1.5584 185.501 1.8009 -0.5335541     2.381599  
1 1 1 10 4  21 o 149.820 1.1451 221.829 3.1665  232.047 5.7723  217.431 3.7871  152.229 1.8959 147.410 1.2845 4.818878       2.290117  
1 1 1 10 4  22 o 68.162  0.6323 46.484  0.8619  46.972  1.2138  45.988  1.2241  68.523  0.8857 67.801  0.9027 0.7220764      1.264622  
1 1 1 10 4  23 o 55.458  0.7809 30.562  0.8135  30.160  0.9895  31.399  1.4290  54.906  0.9011 56.009  1.2757 -1.103306      1.561852  
1 1 1 10 4  24 o 120.832 0.9733 147.019 2.2424  149.036 2.7895  143.335 3.7701  122.032 1.1430 119.632 1.5757 2.399529       1.946589  
1 1 1 10 4  25 o 107.127 0.8216 114.548 1.7307  113.186 2.2442  116.547 2.7185  106.352 1.0551 107.903 1.2597 -1.551186      1.643203  
1 1 1 10 4  26 o 51.301  0.6887 26.329  0.7065  25.674  0.9907  27.006  1.0078  50.652  0.9780 51.950  0.9700 -1.297974      1.377446  
1 1 1 10 4  27 o 122.509 0.8257 150.245 2.0232  150.016 2.8523  150.476 2.8702  122.416 1.1650 122.603 1.1705 -0.1868744     1.651483  
1 1 1 10 4  28 f 36.915  0.9773 13.602  0.7198  12.326  0.9892  15.038  1.0493  35.080  1.4099 38.751  1.3539 -3.671227      1.954673  
1 1 1 10 4  29 o 29.077  1.1482 8.4769  0.6673  8.8548  0.9473  8.1045  0.9403  29.722  1.5935 28.433  1.6536 1.289694       2.296463  
1 1 1 10 4  30 o 53.724  0.8576 28.905  0.9213  29.766  1.3133  28.070  1.2927  54.513  1.2046 52.936  1.2210 1.577072       1.715205  
1 1 1 10 4  31 o 58.693  0.7996 34.613  0.9293  35.355  1.2378  33.656  1.4067  59.422  1.0415 57.964  1.2134 1.458641       1.599105  
1 1 1 10 4  32 o 53.747  0.7711 28.942  0.8288  28.747  1.1749  29.135  1.1694  53.566  1.0967 53.928  1.0842 -0.3614082     1.542136  
1 1 1 10 4  33 o 23.220  1.3075 5.4290  0.6067  5.1821  0.8591  5.6745  0.8569  22.690  1.8930 23.750  1.8039 -1.060715      2.614907  
1 1 1 10 4  34 o 51.217  0.9537 26.054  0.9351  25.401  1.1578  27.279  1.5855  50.330  1.1502 52.104  1.5215 -1.773273      1.907364  
1 1 1 10 4  35 o 28.212  1.1271 8.0124  0.6330  9.1036  0.9124  6.9998  0.8789  30.073  1.5169 26.352  1.6675 3.720858       2.254278  
1 1 1 10 4  36 f 34.045  0.9793 11.681  0.6663  11.204  0.9445  12.155  0.9401  33.347  1.4162 34.744  1.3529 -1.397610      1.958515  
1 1 1 10 4  37 o 20.679  1.5302 4.2863  0.6269  5.0768  0.9669  3.7132  0.8233  22.292  2.1687 19.066  2.1592 3.225731       3.060301  
1 1 1 10 4  38 o 33.140  1.1589 11.116  0.7375  11.419  1.2350  10.947  0.9195  33.410  1.8482 32.871  1.3986 0.5386391      2.317771  
1 1 1 10 4  39 o 9.2742  2.3003 0.8186  0.5451  1.2355  0.7872  0.4346  0.7556  10.592  3.3351 7.9564  3.1688 2.635494       4.600500  
1 1 1 10 4  40 o 12.939  2.1973 1.8933  0.5622  2.0647  0.8069  1.7317  0.7836  13.536  3.0532 12.342  3.1607 1.194111       4.394567  
1 1 1 10 4  41 o 25.555  1.2041 6.7734  0.6145  7.3070  0.8897  6.2866  0.8497  26.530  1.6768 24.579  1.7285 1.950363       2.408164  
1 1 1 10 4  42 o 17.594  1.6867 3.3985  0.5875  2.9722  0.8469  3.7939  0.8157  16.397  2.5826 18.790  2.1704 -2.393509      3.373450  
1 1 1 10 4  43 o 7.9500  2.2846 0.5419  0.5681  0.6678  0.8270  0.4294  0.7818  8.3048  3.3127 7.5951  3.1469 0.7096753      4.569140  
1 1 1 10 4  44 o 11.735  2.5385 1.9331  0.6972  1.2120  1.0065  2.5982  0.9667  9.5608  3.6964 13.908  3.4803 -4.347359      5.076949  
1 1 1 10 4  45 f 9.5487  2.3902 1.0487  0.6792  -0.1007 0.9521  2.2399  0.9692  6.6850  3.0765 12.412  3.6589 -5.727455      4.780383  
1 1 1 10 4  46 o 9.0500  2.2223 1.0035  0.5850  0.0219  0.8207  2.0175  0.8341  6.3490  2.8954 11.751  3.3721 -5.401974      4.444598  
1 1 1 10 5  0  o 119.982 1.2247 144.009 2.9381  144.009 2.9381  144.009 2.9381  119.982 1.2247 119.982 1.2247 0.000000       0.000000  
1 1 1 10 5  1  o 103.433 0.8933 106.796 1.7916  106.188 2.2678  107.804 2.9225  103.044 1.1004 103.823 1.4074 -0.7790756     1.786545  
1 1 1 10 5  2  o 237.895 1.6547 568.268 7.4638  572.947 9.2133  559.335 12.731  239.337 1.9248 236.452 2.6921 2.884872       3.309358  
1 1 1 10 5  3  o 398.909 2.7222 1596.97 20.580  1606.19 25.375  1579.23 35.179  400.654 3.1667 397.163 4.4287 3.490448       5.444411  
1 1 1 10 5  4  o 292.280 1.9887 861.041 11.185  878.761 14.098  830.940 18.374  296.388 2.3783 288.171 3.1881 8.216858       3.977479  
1 1 1 10 5  5  o 132.966 1.1172 176.532 2.9676  182.719 4.3260  171.033 4.0785  135.163 1.6003 130.770 1.5594 4.393341       2.234434  
1 1 1 10 5  6  o 217.767 1.4315 474.222 6.2329  469.251 8.6950  479.477 8.9394  216.594 2.0072 218.940 2.0415 -2.346420      2.862993  
1 1 1 10 5  7  o 335.071 2.0289 1122.50 13.436  1128.92 20.678  1117.82 17.676  335.884 3.0782 334.258 2.6441 1.626709       4.057896  
1 1 1 10 5  8  o 372.343 2.0818 1387.00 15.499  1399.94 22.197  1374.70 21.652  374.034 2.9673 370.651 2.9208 3.382965       4.163584  
1 1 1 10 5  9  o 207.437 1.2863 430.679 5.2767  432.162 6.9664  428.684 8.0821  207.860 1.6757 207.014 1.9521 0.8467255      2.572672  
1 1 1 10 5  10 o 57.742  0.7262 33.157  0.7985  32.738  0.9854  33.958  1.3630  57.215  0.8611 58.270  1.1695 -1.054722      1.452363  
1 1 1 10 5  11 o 118.616 0.9164 140.696 2.0275  140.648 2.4577  140.797 3.5873  118.588 1.0362 118.643 1.5118 -0.5494690E-01 1.832851  
1 1 1 10 5  12 o 110.749 0.8837 121.958 1.8066  120.833 2.1661  124.530 3.2742  109.918 0.9853 111.580 1.4672 -1.661507      1.767362  
1 1 1 10 5  13 o 125.410 0.9859 156.708 2.2851  155.741 2.7445  158.892 4.1258  124.787 1.0997 126.033 1.6368 -1.245171      1.971890  
1 1 1 10 5  14 o 97.636  0.8486 95.550  1.5521  95.931  1.8909  94.762  2.7173  97.938  0.9654 97.333  1.3959 0.6051865      1.697159  
1 1 1 10 5  15 o 57.620  0.6319 33.063  0.6934  32.747  0.8562  33.666  1.1820  57.222  0.7481 58.017  1.0186 -0.7949791     1.263867  
1 1 1 10 5  16 o 20.661  1.1004 4.2346  0.4350  4.1503  0.5388  4.3923  0.7371  20.369  1.3226 20.952  1.7591 -0.5829258     2.200809  
1 1 1 10 5  17 o 75.019  0.7763 57.396  1.1054  60.048  1.3805  52.659  1.8452  77.484  0.8909 72.554  1.2716 4.929825       1.552583  
1 1 1 10 5  18 o 10.872  1.7345 1.3799  0.4170  2.1119  0.5286  0.1729  0.6787  14.526  1.8193 7.2174  2.9536 7.308834       3.468959  
1 1 1 10 5  19 o 107.848 0.7599 116.232 1.5813  115.894 1.9883  116.813 2.6084  107.640 0.9236 108.055 1.2070 -0.4155350     1.519790  
1 1 1 10 5  20 f 87.233  0.6937 75.522  1.1595  74.082  1.4389  78.189  1.9580  86.061  0.8360 88.406  1.1074 -2.344986      1.387488  
1 1 1 10 5  21 o 100.400 0.8374 100.856 1.6814  99.706  2.3726  102.016 2.3832  99.825  1.1884 100.975 1.1801 -1.149918      1.674760  
1 1 1 10 5  22 o 44.788  0.7200 20.154  0.6417  19.024  0.9394  21.143  0.8786  43.604  1.0773 45.971  0.9556 -2.367767      1.440016  
1 1 1 10 5  23 o 69.545  0.6391 48.376  0.8887  47.874  1.2400  48.905  1.2744  69.175  0.8962 69.916  0.9114 -0.7401581     1.278212  
1 1 1 10 5  24 f 41.868  0.7116 17.543  0.5957  17.665  0.8356  17.417  0.8496  42.016  0.9943 41.720  1.0182 0.2964897      1.423208  
1 1 1 10 5  25 o 59.742  0.7952 35.593  0.9003  35.326  1.1065  36.117  1.5489  59.419  0.9311 60.066  1.2893 -0.6470032     1.590389  
1 1 1 10 5  26 o 28.971  1.1124 8.2016  0.6167  7.7359  0.7585  9.1104  1.0596  27.794  1.3644 30.148  1.7574 -2.354004      2.224861  
1 1 1 10 5  27 o 74.311  0.8322 54.846  1.1626  54.030  1.4146  56.544  2.0406  73.479  0.9626 75.143  1.3578 -1.663994      1.664416  
1 1 1 10 5  28 o 47.006  0.8648 22.125  0.8129  22.513  1.1494  21.738  1.1499  47.418  1.2119 46.594  1.2340 0.8238411      1.729616  
1 1 1 10 5  29 o 101.729 0.8234 103.537 1.6576  104.153 2.5390  103.079 2.1883  101.983 1.2448 101.474 1.0782 0.5091019      1.646868  
1 1 1 10 5  30 o 15.311  2.1573 2.4535  0.6370  2.3985  0.9153  2.5052  0.8870  15.125  3.1317 15.497  2.9678 -0.3719778     4.314542  
1 1 1 10 5  31 o 58.523  0.8113 34.136  0.9386  33.236  1.2294  35.394  1.4532  57.609  1.0670 59.437  1.2225 -1.827835      1.622673  
1 1 1 10 5  32 o 47.217  0.8076 22.341  0.7624  22.318  1.0918  22.363  1.0652  47.193  1.1567 47.242  1.1273 -0.4946518E-01 1.615213  
1 1 1 10 5  33 o 11.849  2.3826 1.5193  0.6483  2.1782  0.8286  0.4793  1.0410  14.377  2.9816 9.3203  3.7171 5.057068       4.765140  
1 1 1 10 5  34 o 44.033  0.9050 19.323  0.7929  18.223  1.0582  20.732  1.1971  42.618  1.2415 45.448  1.3170 -2.829548      1.809940  
1 1 1 10 5  35 o 14.926  1.9727 2.3280  0.5752  2.1467  0.8269  2.4980  0.8007  14.201  3.0037 15.650  2.5580 -1.449358      3.945346  
1 1 1 10 5  36 o 17.505  1.7587 3.2757  0.5695  2.1504  0.8053  4.4017  0.8055  14.181  2.9382 20.828  1.9337 -6.647095      3.517476  
1 1 1 10 5  37 o 9.0581  2.2740 0.6990  0.5499  0.1801  0.7968  1.1710  0.7599  7.5853  3.1620 10.531  3.2690 -2.945645      4.548017  
1 1 1 10 5  38 o 36.805  1.0823 13.496  0.7660  14.776  1.2967  12.810  0.9493  38.045  1.7041 35.565  1.3346 2.480431       2.164542  
1 1 1 10 5  39 o 8.1809  2.2654 0.5009  0.5430  0.3428  0.7760  0.6527  0.7602  7.7662  3.1648 8.5956  3.2424 -0.8293777     4.530863  
1 1 1 10 5  40 o 35.755  0.9490 13.015  0.6782  13.001  0.9759  13.028  0.9431  35.725  1.3659 35.785  1.3178 -0.5986023E-01 1.897947  
1 1 1 10 5  41 o 10.449  2.3486 1.2857  0.5532  1.4077  0.7890  1.1677  0.7759  10.873  3.3220 10.024  3.3208 0.8489895      4.697132  
1 1 1 10 5  42 o 14.050  2.0757 2.3370  0.5749  1.6861  0.8295  2.9389  0.7975  11.727  3.3618 16.372  2.4356 -4.644881      4.151361  
1 1 1 10 5  43 o 8.3258  2.3641 0.6015  0.6088  0.2746  0.8195  1.0041  0.9095  7.3306  3.1373 9.3209  3.5375 -1.990326      4.728234  
1 1 1 10 5  44 o 15.804  2.3342 3.2301  0.7140  3.6902  1.0471  2.8303  0.9762  17.004  3.1966 14.604  3.4023 2.399949       4.668375  
1 1 1 10 5  45 o 16.258  2.2706 3.5285  0.7187  2.6209  1.0164  4.4364  1.0165  13.382  3.6833 19.135  2.6562 -5.752526      4.541174  
1 1 1 10 5  46 o 10.575  2.3873 1.6864  0.5833  2.0183  0.8216  1.3492  0.8282  11.721  3.3413 9.4290  3.4107 2.291743       4.774633  
1 1 1 10 6  1  o 277.715 2.4418 787.831 12.494  729.940 22.151  814.838 15.130  270.036 4.1016 285.393 2.6507 -15.35660      4.883549  
1 1 1 10 6  2  o 321.298 2.3173 1035.10 14.655  1021.01 22.768  1045.06 19.149  319.408 3.5641 323.188 2.9626 -3.779663      4.634564  
1 1 1 10 6  3  o 155.645 1.1820 241.085 3.5665  237.474 4.5024  247.168 5.8435  154.092 1.4610 157.199 1.8586 -3.107391      2.364088  
1 1 1 10 6  4  o 48.025  0.6438 22.683  0.6057  21.294  0.7720  24.907  0.9769  46.144  0.8366 49.906  0.9787 -3.761471      1.287502  
1 1 1 10 6  5  o 172.189 1.2862 295.622 4.3380  301.125 6.8982  292.021 5.5792  173.507 1.9879 170.871 1.6326 2.635773       2.572337  
1 1 1 10 6  6  o 149.991 1.1394 225.418 3.3564  227.184 4.3617  222.855 5.2557  150.715 1.4470 149.267 1.7605 1.448044       2.278852  
1 1 1 10 6  7  o 48.672  0.5916 23.701  0.5755  24.026  0.8028  23.358  0.8254  49.015  0.8190 48.329  0.8540 0.6858368      1.183217  
1 1 1 10 6  8  o 252.266 1.7418 638.698 8.3264  643.004 10.268  630.427 14.230  253.532 2.0249 250.999 2.8347 2.532761       3.483637  
1 1 1 10 6  9  o 113.974 0.8886 129.875 1.8789  129.798 2.2669  130.044 3.3584  113.924 0.9949 114.025 1.4727 -0.1014328     1.777252  
1 1 1 10 6  10 o 42.941  0.7642 18.668  0.6222  19.184  0.7721  17.714  1.0510  43.797  0.8814 42.084  1.2487 1.713200       1.528413  
1 1 1 10 6  11 o 161.791 0.9945 261.919 3.1055  262.200 3.9104  261.439 5.1101  161.913 1.2076 161.668 1.5804 0.2446136      1.988964  
1 1 1 10 6  12 f 147.278 0.9207 217.286 2.6212  218.273 3.3107  215.628 4.2911  147.730 1.1205 146.825 1.4613 0.9048767      1.841462  
1 1 1 10 6  13 o 51.792  0.8650 26.750  0.8885  26.241  1.1776  27.424  1.3540  51.221  1.1495 52.363  1.2929 -1.141441      1.730017  
1 1 1 10 6  14 o 72.145  0.7733 51.229  0.9998  50.227  1.1711  53.923  1.9197  70.867  0.8263 73.423  1.3073 -2.555527      1.546564  
1 1 1 10 6  15 o 213.434 1.2807 454.110 5.2452  449.905 6.5370  461.710 8.7890  212.068 1.5412 214.800 2.0458 -2.731995      2.561432  
1 1 1 10 6  16 o 92.599  0.8153 85.555  1.4192  85.150  1.7308  86.387  2.4792  92.269  0.9379 92.929  1.3339 -0.6598282     1.630673  
1 1 1 10 6  17 o 167.317 1.0367 279.950 3.3476  279.557 4.2121  280.624 5.5157  167.169 1.2598 167.466 1.6468 -0.2967529     2.073430  
1 1 1 10 6  18 o 67.710  0.7803 45.670  1.0253  45.080  1.2972  46.651  1.6738  67.133  0.9661 68.287  1.2255 -1.153618      1.560547  
1 1 1 10 6  19 o 42.710  0.6873 18.363  0.5668  18.705  0.7174  17.794  0.9245  43.245  0.8295 42.174  1.0960 1.070389       1.374504  
1 1 1 10 6  20 o 57.457  0.6500 33.189  0.7235  33.708  0.9194  32.345  1.1725  58.052  0.7919 56.862  1.0310 1.190254       1.300011  
1 1 1 10 6  21 o 57.687  0.7725 33.559  0.8613  34.366  1.0933  32.240  1.3983  58.611  0.9327 56.762  1.2317 1.849445       1.544999  
1 1 1 10 6  22 o 61.791  0.7529 38.066  0.9278  39.969  1.3758  36.479  1.2566  63.201  1.0884 60.381  1.0406 2.820011       1.505804  
1 1 1 10 6  23 o 97.937  0.7117 95.874  1.3927  93.847  1.9203  98.122  2.0227  96.847  0.9914 99.027  1.0213 -2.179626      1.423370  
1 1 1 10 6  24 f 32.761  0.8084 10.746  0.5294  10.384  0.7502  11.105  0.7471  32.211  1.1645 33.311  1.1215 -1.099861      1.616715  
1 1 1 10 6  25 o 121.067 0.8101 146.673 1.9614  148.295 2.8007  145.112 2.7476  121.724 1.1504 120.411 1.1409 1.312370       1.620256  
1 1 1 10 6  26 o 48.826  0.7066 23.858  0.6899  24.212  0.9781  23.508  0.9733  49.186  0.9943 48.466  1.0041 0.7203140      1.413148  
1 1 1 10 6  27 o 79.075  0.8445 61.729  1.2521  60.171  1.5162  65.072  2.2205  77.542  0.9777 80.609  1.3773 -3.067581      1.689051  
1 1 1 10 6  28 o 26.964  1.6312 7.0860  0.7924  6.8161  0.9277  7.8139  1.5236  26.070  1.7792 27.858  2.7345 -1.788336      3.262415  
1 1 1 10 6  29 o 105.818 1.1047 112.105 2.3380  112.105 2.3380  ?       ?       105.818 1.1047 ?       ?      ?              ?         
1 1 1 10 6  30 o 11.385  2.5151 1.2945  0.6406  1.5379  0.9149  1.0603  0.8973  12.190  3.5424 10.579  3.5712 1.611706       5.030131  
1 1 1 10 6  31 o 76.402  0.7976 58.372  1.2044  57.815  1.5826  59.140  1.8567  75.979  1.0415 76.825  1.2084 -0.8457870     1.595260  
1 1 1 10 6  32 o 32.811  1.1595 10.829  0.7582  9.7146  1.0659  11.969  1.0786  31.094  1.7140 34.528  1.5619 -3.434227      2.318928  
1 1 1 10 6  33 o 13.269  2.3399 1.8456  0.6273  2.3884  0.9185  1.3713  0.8587  15.031  3.1558 11.507  3.4556 3.523963       4.679793  
1 1 1 10 6  34 o 37.371  0.9292 13.924  0.6703  14.391  1.1116  13.657  0.8403  37.842  1.4687 36.900  1.1386 0.9416084      1.858341  
1 1 1 10 6  35 o 20.790  1.4185 4.3075  0.5718  4.6606  0.9467  4.1048  0.7174  21.421  2.2097 20.158  1.7794 1.262922       2.837052  
1 1 1 10 6  36 o 23.889  1.2607 5.7362  0.5847  5.9687  0.9569  5.5978  0.7385  24.238  1.9741 23.541  1.5686 0.6965618      2.521391  
1 1 1 10 6  37 o 9.7612  2.3006 0.9796  0.5340  0.6375  0.8749  1.1827  0.6740  9.0223  3.4562 10.500  3.0373 -1.477688      4.601151  
1 1 1 10 6  38 o 9.9850  2.5084 0.9793  0.6091  1.1049  1.0286  0.9115  0.7559  10.506  3.8010 9.4640  3.2744 1.042072       5.016888  
1 1 1 10 6  39 o 18.798  1.5804 3.7947  0.5704  3.2286  0.8996  4.1753  0.7376  17.461  2.5760 20.136  1.8315 -2.674658      3.160748  
1 1 1 10 6  40 o 16.330  1.8520 2.9975  0.5561  2.4993  0.8990  3.3063  0.7077  14.842  3.1267 17.819  1.9858 -2.977311      3.703972  
1 1 1 10 6  41 o 24.758  1.2667 6.4380  0.6032  6.3856  0.9949  6.4685  0.7584  24.515  2.0292 25.000  1.5168 -0.4853725     2.533421  
1 1 1 10 6  42 o 8.5512  2.2944 0.7660  0.5381  0.5910  0.8933  0.8657  0.6741  8.3332  3.3957 8.7691  3.0865 -0.4358587     4.588772  
1 1 1 10 6  43 f 11.299  2.4733 1.6273  0.6095  1.7936  0.9433  1.5082  0.7986  11.681  3.6454 10.917  3.3435 0.7645016      4.946523  
1 1 1 10 6  44 o 18.368  2.0455 3.9564  0.6410  4.4214  1.2500  3.7905  0.7467  18.201  3.5607 18.536  2.0142 -0.3345070     4.090976  
1 1 1 10 6  45 o 11.939  2.6435 1.9722  0.6672  2.9125  1.1841  1.5347  0.8077  13.500  4.0587 10.378  3.3881 3.121831       5.287037  
1 1 1 10 7  1  o 195.398 1.5567 381.901 6.0832  383.695 8.6595  380.152 8.5476  195.851 2.2107 194.945 2.1923 0.9057770      3.113450  
1 1 1 10 7  2  o 193.463 1.4123 374.906 5.3882  371.161 8.3251  377.605 7.0684  192.626 2.1610 194.300 1.8189 -1.673706      2.824584  
1 1 1 10 7  3  o 146.938 1.4964 211.011 4.0277  228.266 7.5000  204.018 4.7747  151.054 2.4825 142.822 1.6715 8.232361       2.992836  
1 1 1 10 7  4  o 292.257 2.1197 855.096 12.149  852.471 19.147  856.865 15.720  291.863 3.2801 292.650 2.6858 -0.7868347     4.239347  
1 1 1 10 7  5  o 91.332  0.8408 83.353  1.5349  85.534  2.2156  81.340  2.1285  92.480  1.1979 90.184  1.1801 2.295456       1.681520  
1 1 1 10 7  6  o 49.422  0.6502 25.053  0.5817  25.965  0.6957  22.936  1.0601  50.955  0.6827 47.889  1.1069 3.065983       1.300467  
1 1 1 10 7  7  o 234.035 2.0706 551.223 7.2390  552.799 7.9401  543.464 17.619  235.088 1.6888 232.982 3.7811 2.106796       4.141129  
1 1 1 10 7  8  o 92.158  1.0522 83.657  1.3101  83.204  1.4038  86.712  3.6472  91.214  0.7695 93.102  1.9587 -1.888290      2.104434  
1 1 1 10 7  9  o 284.419 1.9103 809.100 9.7601  808.505 11.502  810.630 18.445  284.281 2.0231 284.557 3.2409 -0.2766113     3.820523  
1 1 1 10 7  10 o 52.723  0.7485 28.176  0.6311  28.432  0.7071  27.176  1.3992  53.320  0.6631 52.126  1.3421 1.194679       1.496997  
1 1 1 10 7  11 o 108.292 0.7364 117.467 1.5322  117.941 1.9192  116.632 2.5445  108.596 0.8836 107.988 1.1782 0.6083832      1.472712  
1 1 1 10 7  12 o 118.225 0.9791 140.952 2.2930  150.564 3.1063  129.443 3.3992  122.692 1.2659 113.758 1.4940 8.934715       1.958218  
1 1 1 10 7  13 o 135.962 1.0511 183.834 2.6252  182.208 3.1361  187.642 4.7985  134.972 1.1618 136.953 1.7519 -1.981079      2.102110  
1 1 1 10 7  14 o 261.014 1.8370 679.131 8.9278  674.176 10.788  689.903 15.905  259.560 2.0781 262.469 3.0299 -2.908813      3.674020  
1 1 1 10 7  15 o 181.831 1.1105 330.300 3.8856  329.042 4.8670  332.510 6.4526  181.366 1.3418 182.297 1.7698 -0.9315338     2.220938  
1 1 1 10 7  16 o 54.184  0.7632 29.175  0.7969  28.667  0.9968  30.074  1.3265  53.537  0.9309 54.831  1.2097 -1.294258      1.526407  
1 1 1 10 7  17 o 65.442  0.8694 42.779  1.1333  48.319  1.6383  37.696  1.5694  69.499  1.1786 61.385  1.2783 8.114677       1.738744  
1 1 1 10 7  18 o 55.395  0.6360 30.428  0.6711  29.843  0.8270  31.557  1.1483  54.624  0.7570 56.167  1.0222 -1.542587      1.271960  
1 1 1 10 7  19 o 82.186  0.6724 67.547  1.0635  67.493  1.3332  67.641  1.7634  82.145  0.8115 82.228  1.0722 -0.8350372E-01 1.344704  
1 1 1 10 7  20 o 61.936  0.6731 38.372  0.8222  38.363  1.0766  38.385  1.2736  61.929  0.8692 61.943  1.0280 -0.1445389E-01 1.346237  
1 1 1 10 7  21 o 24.293  1.0065 6.0417  0.4707  6.4749  0.6028  5.3649  0.7534  25.437  1.1849 23.148  1.6274 2.289623       2.013039  
1 1 1 10 7  22 o 47.586  0.7957 22.591  0.7557  23.687  1.1135  21.656  1.0289  48.651  1.1444 46.520  1.1058 2.130783       1.591391  
1 1 1 10 7  23 o 37.714  0.8068 14.244  0.6047  14.320  0.8119  14.150  0.9062  37.829  1.0732 37.600  1.2051 0.2291756      1.613665  
1 1 1 10 7  24 o 84.076  0.6787 70.722  1.1410  70.413  1.5967  71.044  1.6311  83.888  0.9517 84.263  0.9679 -0.3741837     1.357366  
1 1 1 10 7  25 o 56.458  0.7228 31.658  0.8070  33.451  1.2519  30.383  1.0557  57.813  1.0827 55.103  0.9579 2.710129       1.445651  
1 1 1 10 7  26 o 77.396  0.6880 59.946  1.0650  59.839  1.5020  60.054  1.5103  77.327  0.9712 77.465  0.9748 -0.1382523     1.376036  
1 1 1 10 7  27 o 77.792  0.7550 60.396  1.1534  61.474  1.8194  59.671  1.4914  78.365  1.1609 77.219  0.9657 1.145767       1.510017  
1 1 1 10 7  28 o 85.719  0.8373 72.730  1.2888  75.490  2.4582  71.684  1.5135  86.804  1.4159 84.635  0.8942 2.168930       1.674633  
1 1 1 10 7  29 o 60.499  0.7316 36.605  0.8563  36.792  1.4032  36.494  1.0808  60.614  1.1575 60.385  0.8949 0.2286911      1.463120  
1 1 1 10 7  30 o 62.025  0.9918 38.537  1.2297  39.095  1.7725  38.019  1.7074  62.456  1.4190 61.593  1.3860 0.8630524      1.983620  
1 1 1 10 7  31 o 36.303  1.1390 13.316  0.8176  13.885  1.0919  12.591  1.2336  37.203  1.4675 35.403  1.7422 1.799648       2.277915  
1 1 1 10 7  32 o 45.534  0.9149 20.826  0.8313  19.211  1.1761  22.438  1.1752  43.763  1.3437 47.306  1.2421 -3.543953      1.829877  
1 1 1 10 7  33 o 9.9642  2.3905 0.9410  0.5888  0.4565  0.9222  1.2746  0.7651  8.8585  3.5093 11.070  3.2469 -2.211349      4.780955  
1 1 1 10 7  34 o 6.4871  2.0233 -0.3377 0.5480  -1.3116 0.9195  0.1989  0.6825  5.7408  2.7579 7.2333  2.9611 -1.492445      4.046547  
1 1 1 10 7  35 o 47.263  0.8331 22.353  0.7602  22.791  1.2560  22.100  0.9550  47.598  1.3193 46.927  1.0175 0.6708527      1.666154  
1 1 1 10 7  36 o 7.1327  2.1076 0.0284  0.5393  -0.7846 0.8905  0.4993  0.6777  6.2209  2.9058 8.0445  3.0535 -1.823605      4.215113  
1 1 1 10 7  37 o 14.428  2.0100 2.4309  0.5402  1.4978  0.8768  3.0017  0.6858  11.723  3.4863 17.133  2.0014 -5.409922      4.019939  
1 1 1 10 7  38 o 31.833  1.1885 10.163  0.7196  11.001  1.2447  9.7417  0.8820  32.702  1.9030 30.964  1.4243 1.738203       2.376972  
1 1 1 10 7  39 o 14.420  2.0992 2.3231  0.5889  2.0362  0.8958  2.5415  0.7815  13.346  3.3566 15.495  2.5220 -2.149013      4.198424  
1 1 1 10 7  40 o 45.343  0.8509 20.726  0.7482  21.580  1.2279  20.222  0.9436  45.996  1.3348 44.690  1.0557 1.306095       1.701851  
1 1 1 10 7  41 o 26.579  1.1711 7.3914  0.6020  7.2693  0.9783  7.4657  0.7637  26.256  1.8630 26.901  1.4194 -0.6454487     2.342116  
1 1 1 10 7  42 o 9.8950  2.3491 1.1856  0.5394  1.2197  0.8780  1.1649  0.6836  9.9725  3.5213 9.8174  3.1101 0.1550283      4.698138  
1 1 1 10 7  43 o 19.943  1.8095 4.5116  0.6798  4.5379  1.1640  4.4981  0.8375  19.563  2.9750 20.323  2.0606 -0.7596512     3.618996  
1 1 1 10 7  44 o 8.0453  2.3969 0.3935  0.6028  1.2928  1.1360  0.0411  0.7112  9.7737  3.8876 6.3169  2.8046 3.456853       4.793700  
1 1 1 10 7  45 o 11.512  2.5571 1.6580  0.6509  3.2558  1.1728  0.9468  0.7824  14.534  3.9373 8.4903  3.2639 6.043569       5.114183  
1 1 1 10 8  0  o 131.324 1.3237 172.524 3.4758  172.524 3.4758  172.524 3.4758  131.324 1.3237 131.324 1.3237 0.000000       0.000000  
1 1 1 10 8  1  o 229.649 1.3054 527.403 5.9942  522.744 8.3716  532.305 8.5865  228.609 1.8310 230.689 1.8611 -2.080399      2.610754  
1 1 1 10 8  2  o 300.725 1.6926 904.724 10.180  905.034 14.406  904.416 14.388  300.776 2.3948 300.673 2.3926 0.1025391      3.385240  
1 1 1 10 8  3  o 279.728 1.5868 782.769 8.8776  781.881 12.555  783.658 12.555  279.569 2.2453 279.887 2.2429 -0.3175964     3.173652  
1 1 1 10 8  4  o 178.714 1.2097 319.458 4.3240  319.673 6.1213  319.244 6.1087  178.774 1.7120 178.654 1.7097 0.1199036      2.419492  
1 1 1 10 8  5  o 27.030  0.9046 7.2565  0.4850  8.6918  0.7165  6.0424  0.6589  29.480  1.2152 24.580  1.3404 4.900517       1.809234  
1 1 1 10 8  6  o 51.974  0.5461 26.403  0.4830  25.871  0.5504  28.182  1.0072  50.863  0.5411 53.085  0.9486 -2.221672      1.092107  
1 1 1 10 8  7  o 233.949 1.4461 546.830 6.6737  543.232 8.7308  551.886 10.351  233.033 1.8733 234.866 2.2036 -1.833099      2.892222  
1 1 1 10 8  8  o 153.439 0.9863 235.895 2.9964  238.453 3.9774  232.538 4.5566  154.405 1.2880 152.473 1.4942 1.931824       1.972693  
1 1 1 10 8  9  o 91.089  0.8630 83.202  1.5166  83.815  1.9116  82.161  2.4915  91.545  1.0441 90.633  1.3745 0.9117813      1.726093  
1 1 1 10 8  10 o 107.836 0.7649 116.160 1.6141  115.621 2.0757  116.982 2.5672  107.522 0.9653 108.150 1.1869 -0.6280518     1.529820  
1 1 1 10 8  11 o 316.733 2.1248 1002.24 12.059  999.705 14.182  1008.87 22.910  316.086 2.2434 317.379 3.6092 -1.293915      4.249617  
1 1 1 10 8  12 o 12.623  1.9534 1.3001  0.4017  1.0515  0.4448  2.4004  0.9359  10.051  2.2668 15.195  3.1820 -5.144645      3.906887  
1 1 1 10 8  13 o 140.364 1.2355 197.087 3.4682  200.861 4.9346  193.402 4.8754  141.692 1.7413 139.036 1.7533 2.656311       2.471065  
1 1 1 10 8  14 o 155.284 1.1682 240.072 3.3508  238.212 4.0214  244.297 6.0603  154.319 1.3029 156.249 1.9393 -1.930634      2.336350  
1 1 1 10 8  15 o 101.858 0.9022 104.565 1.8236  116.295 2.5350  91.985  2.6253  107.825 1.1755 95.891  1.3689 11.93466       1.804365  
1 1 1 10 8  16 o 119.709 0.8048 143.333 1.8526  143.298 2.3203  143.394 3.0770  119.694 0.9693 119.724 1.2850 -0.3015900E-01 1.609601  
1 1 1 10 8  17 o 99.324  0.7978 97.916  1.5705  93.329  2.0657  104.200 2.4175  96.591  1.0693 102.058 1.1844 -5.466553      1.595694  
1 1 1 10 8  18 o 93.659  0.7078 87.538  1.2699  87.021  1.5807  88.480  2.1327  93.274  0.8473 94.044  1.1339 -0.7698441     1.415530  
1 1 1 10 8  19 o 96.211  0.7246 91.846  1.3275  90.185  1.6359  95.048  2.2717  94.953  0.8614 97.469  1.1653 -2.516068      1.449149  
1 1 1 10 8  20 o 56.826  0.6510 32.557  0.7179  33.400  0.9174  31.225  1.1531  57.785  0.7938 55.867  1.0321 1.918270       1.302022  
1 1 1 10 8  21 o 84.049  0.6915 70.713  1.1232  70.816  1.4173  70.538  1.8418  84.137  0.8423 83.960  1.0968 0.1763077      1.382913  
1 1 1 10 8  22 o 94.329  0.8249 89.000  1.5558  86.857  2.1698  91.268  2.2319  93.161  1.1646 95.496  1.1686 -2.335808      1.649763  
1 1 1 10 8  23 f 12.924  1.9565 1.7548  0.4895  1.8871  0.6643  1.5975  0.7242  13.490  2.5549 12.358  2.9639 1.131933       3.913064  
1 1 1 10 8  24 o 57.328  0.6628 32.909  0.7593  32.109  1.0891  33.667  1.0591  56.648  0.9613 58.007  0.9129 -1.359604      1.325662  
1 1 1 10 8  25 o 116.371 0.8124 136.257 1.8496  132.111 2.9141  139.054 2.3936  114.868 1.2685 117.874 1.0153 -3.006195      1.624772  
1 1 1 10 8  26 o 53.394  0.7506 28.671  0.7916  27.612  1.2067  29.472  1.0488  52.520  1.1488 54.268  0.9663 -1.747753      1.501130  
1 1 1 10 8  27 o 62.116  0.8309 38.621  0.9752  38.656  1.6824  38.603  1.1968  62.126  1.3540 62.107  0.9635 0.1894760E-01  1.661819  
1 1 1 10 8  28 o 48.224  0.7610 23.445  0.7099  22.617  1.1513  23.952  0.9018  47.526  1.2113 48.922  0.9216 -1.396240      1.522009  
1 1 1 10 8  29 o 45.298  0.7932 20.285  0.6930  21.532  1.1586  19.590  0.8647  46.361  1.2495 44.236  0.9774 2.124973       1.586397  
1 1 1 10 8  30 o 18.574  2.0676 4.0353  0.6390  2.5266  1.1433  4.7206  0.7706  15.461  3.7341 21.686  1.7766 -6.224726      4.135192  
1 1 1 10 8  31 o 81.831  0.9279 67.117  1.4962  66.998  1.9545  67.285  2.3254  81.762  1.1952 81.899  1.4197 -0.1374893     1.855813  
1 1 1 10 8  32 o 34.379  1.0664 11.859  0.7313  12.004  1.0766  11.734  0.9965  34.570  1.5572 34.188  1.4574 0.3823700      2.132800  
1 1 1 10 8  33 o 61.747  0.8438 38.229  1.0404  38.433  1.5158  38.046  1.4307  61.899  1.2244 61.596  1.1613 0.3028030      1.687581  
1 1 1 10 8  34 o 70.928  0.7688 50.108  1.0532  51.880  1.7448  49.093  1.3210  71.878  1.2137 69.978  0.9439 1.899414       1.537544  
1 1 1 10 8  35 o 76.628  0.7700 58.973  1.1424  58.982  1.8659  58.968  1.4448  76.591  1.2181 76.665  0.9423 -0.7456207E-01 1.540015  
1 1 1 10 8  36 o 41.197  0.8926 17.151  0.7109  16.869  1.1600  17.321  0.8997  40.886  1.4185 41.508  1.0837 -0.6217804     1.785106  
1 1 1 10 8  37 o 35.740  0.9477 12.981  0.6565  12.664  1.0615  13.177  0.8355  35.333  1.5022 36.147  1.1557 -0.8144760     1.895323  
1 1 1 10 8  38 o 18.630  1.8493 3.6794  0.6510  3.6103  1.1104  3.7157  0.8036  18.328  3.0292 18.932  2.1223 -0.6038857     3.698659  
1 1 1 10 8  39 o 38.648  1.0740 15.004  0.7866  16.084  1.3682  14.471  0.9613  39.546  1.7299 37.751  1.2733 1.795269       2.147965  
1 1 1 10 8  40 o 24.063  1.3017 6.2837  0.5939  5.0353  0.9422  7.1069  0.7651  21.813  2.1597 26.313  1.4537 -4.500751      2.603387  
1 1 1 10 8  41 o 16.654  1.6931 2.9735  0.5469  3.2346  0.9022  2.8219  0.6876  17.072  2.6423 16.236  2.1175 0.8361778      3.386101  
1 1 1 10 8  42 o 10.142  2.2855 1.1055  0.5419  2.0095  0.8816  0.5565  0.6870  12.578  3.4166 7.7058  3.0364 4.871786       4.570935  
1 1 1 10 8  43 o 9.7651  2.5368 1.2222  0.6336  1.2577  1.0821  1.2037  0.7816  9.8302  3.8260 9.6999  3.3322 0.1303253      5.073612  
1 1 1 10 8  44 o 7.2517  2.2443 0.3099  0.5852  0.1812  1.0851  0.3627  0.6949  7.5332  3.3989 6.9703  2.9317 0.5628901      4.488621  
1 1 1 10 8  45 o 9.0892  2.5180 1.1737  0.6462  1.2240  1.1398  1.1498  0.7845  9.1208  3.7907 9.0575  3.3154 0.6331348E-01  5.035960  
1 1 1 10 9  0  o 354.148 2.8057 1254.85 19.870  1254.85 19.870  1254.85 19.870  354.148 2.8057 354.148 2.8057 0.000000       0.000000  
1 1 1 10 9  1  o 139.274 0.9810 193.969 2.7319  195.514 3.9106  192.497 3.8181  139.815 1.3985 138.732 1.3761 1.082489       1.961963  
1 1 1 10 9  2  o 186.647 1.2568 348.461 4.6915  349.246 6.6533  347.685 6.6165  186.856 1.7803 186.438 1.7744 0.4180145      2.513597  
1 1 1 10 9  3  o 96.654  0.9986 93.422  1.9301  92.518  2.7054  94.359  2.7543  96.178  1.4065 97.130  1.4178 -0.9518127     1.997101  
1 1 1 10 9  4  o 96.092  0.7632 92.329  1.4665  91.508  2.0517  93.187  2.0970  95.655  1.0724 96.528  1.0862 -0.8735504     1.526416  
1 1 1 10 9  5  o 176.460 1.2040 311.372 4.2476  307.901 5.9180  315.060 6.1001  175.447 1.6866 177.473 1.7186 -2.026993      2.407907  
1 1 1 10 9  6  o 99.616  0.7846 99.244  1.5632  98.754  2.2065  99.739  2.2150  99.368  1.1103 99.863  1.1090 -0.4945602     1.569270  
1 1 1 10 9  7  f 120.716 0.8939 145.741 2.1582  144.834 3.0360  146.667 3.0685  120.337 1.2614 121.095 1.2670 -0.7588806     1.787862  
1 1 1 10 9  8  o 121.725 0.7959 148.027 1.8462  147.656 2.2855  148.725 3.1322  121.508 0.9405 121.942 1.2843 -0.4341812     1.591815  
1 1 1 10 9  9  o 275.579 1.6090 761.266 8.6106  765.725 10.955  754.059 13.928  276.657 1.9799 274.502 2.5369 2.154327       3.218054  
1 1 1 10 9  10 o 147.275 0.9217 216.937 2.6090  216.921 3.2656  216.965 4.3381  147.271 1.1087 147.278 1.4728 -0.6500244E-02 1.843430  
1 1 1 10 9  11 o 80.778  0.6579 65.613  1.0423  67.155  1.3562  63.388  1.6290  81.944  0.8275 79.611  1.0231 2.333298       1.315861  
1 1 1 10 9  12 o 176.101 1.1282 308.806 3.8881  303.483 4.9860  317.066 6.2110  174.180 1.4313 178.022 1.7444 -3.841644      2.256461  
1 1 1 10 9  13 o 183.304 1.1661 335.788 4.2107  334.036 5.4920  338.285 6.5587  182.732 1.5028 183.876 1.7835 -1.144226      2.332166  
1 1 1 10 9  14 o 35.927  0.8985 12.995  0.5495  13.072  0.6303  12.752  1.1220  36.152  0.8718 35.701  1.5713 0.4510002      1.796979  
1 1 1 10 9  15 f 156.857 1.1504 243.375 3.1451  240.514 3.6329  251.934 6.2837  155.061 1.1714 158.653 1.9803 -3.592468      2.300859  
1 1 1 10 9  16 o 33.494  0.9351 10.958  0.5216  10.752  0.5891  11.706  1.1221  32.787  0.8984 34.202  1.6404 -1.414246      1.870290  
1 1 1 10 9  17 o 119.646 0.9465 142.259 1.9875  141.215 2.3067  145.267 3.9159  118.816 0.9707 120.476 1.6252 -1.660088      1.893029  
1 1 1 10 9  18 o 70.343  0.7650 49.207  0.9323  48.916  1.0752  50.092  1.8718  69.933  0.7687 70.754  1.3228 -0.8215866     1.529932  
1 1 1 10 9  19 o 170.384 1.2124 293.340 3.7807  297.456 4.5303  283.896 6.8624  172.411 1.3138 168.357 2.0381 4.054855       2.424819  
1 1 1 10 9  20 o 37.450  0.6686 13.951  0.4993  12.954  0.6756  15.151  0.7412  35.984  0.9388 38.916  0.9523 -2.931782      1.337183  
1 1 1 10 9  21 o 11.873  1.8223 1.4709  0.4199  1.4575  0.6093  1.4829  0.5794  11.816  2.6449 11.931  2.5074 -0.1150427     3.644538  
1 1 1 10 9  22 o 74.502  0.8313 55.202  1.1992  56.932  1.9733  54.189  1.5100  75.414  1.3083 73.590  1.0260 1.824532       1.662603  
1 1 1 10 9  23 o 58.217  0.7804 33.917  0.9080  32.214  1.2756  35.668  1.2929  56.734  1.1242 59.700  1.0828 -2.966030      1.560858  
1 1 1 10 9  24 o 101.021 0.7379 102.116 1.4903  102.602 2.1399  101.658 2.0767  101.254 1.0567 100.789 1.0302 0.4651489      1.475784  
1 1 1 10 9  25 o 108.863 0.7769 118.629 1.6914  118.362 2.4053  118.890 2.3789  108.741 1.1060 108.985 1.0914 -0.2440414     1.553819  
1 1 1 10 9  26 o 112.054 0.9444 126.416 2.0230  123.380 3.3831  128.105 2.5239  110.979 1.5242 113.130 1.1155 -2.151627      1.888791  
1 1 1 10 9  27 o 53.619  0.8240 28.781  0.8030  28.801  1.4877  28.773  0.9540  53.619  1.3873 53.620  0.8895 -0.1899719E-02 1.648025  
1 1 1 10 9  28 o 23.995  1.1900 5.9304  0.5429  5.2323  0.8920  6.3411  0.6842  22.832  1.9534 25.159  1.3597 -2.327015      2.380058  
1 1 1 10 9  29 o 10.147  2.3096 0.9805  0.5152  1.1758  0.8616  0.8718  0.6428  10.892  3.4957 9.4024  3.0196 1.489685       4.619270  
1 1 1 10 9  30 o 101.006 1.0737 102.338 2.1689  100.801 3.0506  103.909 3.0841  100.238 1.5217 101.773 1.5152 -1.535034      2.147401  
1 1 1 10 9  31 o 38.164  1.0998 14.597  0.8314  14.442  1.0993  14.803  1.2707  37.938  1.4488 38.390  1.6550 -0.4516983     2.199609  
1 1 1 10 9  32 o 19.153  1.6236 3.9444  0.5740  2.9909  0.9487  4.4952  0.7210  17.164  2.7634 21.141  1.7053 -3.976286      3.247216  
1 1 1 10 9  33 o 17.135  1.7433 2.9053  0.5791  3.2574  0.9653  2.7074  0.7238  17.904  2.6957 16.365  2.2113 1.538698       3.486639  
1 1 1 10 9  34 o 12.732  2.4242 1.7346  0.6303  1.8100  0.9192  1.6676  0.8661  12.983  3.4716 12.481  3.3846 0.5019178      4.848463  
1 1 1 10 9  35 o 9.9773  2.4771 0.9131  0.6303  0.5035  0.9077  1.2946  0.8759  8.8260  3.4863 11.129  3.5198 -2.302691      4.954104  
1 1 1 10 9  36 f 51.490  0.8131 26.482  0.8122  27.500  1.3314  25.878  1.0250  52.235  1.2745 50.745  1.0100 1.490532       1.626135  
1 1 1 10 9  37 o 21.719  1.3394 4.8037  0.5689  5.0115  0.9125  4.6715  0.7277  22.047  2.0695 21.391  1.7010 0.6564732      2.678791  
1 1 1 10 9  38 o 38.504  0.9244 14.883  0.6879  15.658  1.1414  14.442  0.8619  39.216  1.4553 37.792  1.1404 1.423542       1.848897  
1 1 1 10 9  39 o 33.097  1.1783 11.133  0.7505  11.717  1.2569  10.809  0.9356  33.650  1.8675 32.545  1.4374 1.105671       2.356645  
1 1 1 10 9  40 o 7.4597  2.1627 0.1796  0.5204  0.8447  0.8490  -0.2206 0.6586  9.0828  3.4263 5.8367  2.6400 3.246031       4.325410  
1 1 1 10 9  41 o 7.5560  2.2003 0.3130  0.5253  0.7299  0.8601  0.0651  0.6633  8.6834  3.4046 6.4286  2.7881 2.254776       4.400533  
1 1 1 10 9  42 o 13.415  2.1870 2.2405  0.5909  1.6924  0.8970  2.6608  0.7854  11.456  3.5507 15.375  2.5542 -3.918880      4.373999  
1 1 1 10 9  43 o 7.4669  2.2360 0.3180  0.6375  -0.7651 1.0879  0.8846  0.7868  6.3527  3.0392 8.5812  3.2804 -2.228529      4.471920  
1 1 1 10 9  44 o 11.841  2.4666 1.9954  0.6036  1.9508  1.1373  2.0129  0.7121  11.098  3.9986 12.584  2.8890 -1.485869      4.933100  
1 1 1 10 9  45 f 7.7867  2.2782 0.6946  0.6108  0.1626  0.9561  1.0614  0.7940  6.8984  3.1404 8.6751  3.3015 -1.776689      4.556499  
1 1 1 10 10 0  o 48.328  0.6665 23.370  0.6440  23.370  0.6440  23.370  0.6440  48.328  0.6665 48.328  0.6665 0.000000       0.000000  
1 1 1 10 10 1  o 94.483  0.6869 88.209  1.2481  93.115  2.0989  85.525  1.5524  96.490  1.0876 92.476  0.8393 4.014290       1.373833  
1 1 1 10 10 2  o 175.455 1.1936 307.932 4.1883  307.537 5.9117  308.331 5.9346  175.342 1.6858 175.568 1.6901 -0.2261047     2.387104  
1 1 1 10 10 3  o 101.531 0.9255 101.768 1.7737  99.178  2.1615  107.107 3.1032  99.582  1.0853 103.480 1.4994 -3.898674      1.850968  
1 1 1 10 10 4  o 46.872  0.6672 21.971  0.6255  21.874  0.8832  22.069  0.8859  46.767  0.9443 46.976  0.9430 -0.2084694     1.334460  
1 1 1 10 10 5  o 309.159 2.0161 956.643 12.466  955.886 17.596  957.405 17.662  309.037 2.8469 309.282 2.8554 -0.2446289     4.032102  
1 1 1 10 10 6  o 179.416 1.5254 322.058 5.4737  323.321 7.7721  320.815 7.7101  179.765 2.1618 179.067 2.1528 0.6976013      3.050884  
1 1 1 10 10 7  o 237.206 1.5714 562.974 7.4549  562.346 10.526  563.605 10.560  237.074 2.2200 237.339 2.2246 -0.2650146     3.142790  
1 1 1 10 10 8  o 105.039 0.9470 111.003 1.9503  113.803 2.5375  106.961 3.0485  106.670 1.1894 103.409 1.4740 3.260803       1.894050  
1 1 1 10 10 9  o 123.130 0.8094 150.993 1.8879  149.659 2.3182  153.622 3.2535  122.328 0.9475 123.931 1.3126 -1.602432      1.618891  
1 1 1 10 10 10 o 122.959 0.8131 149.380 1.8695  146.161 2.2597  156.362 3.3280  120.890 0.9346 125.029 1.3309 -4.139305      1.626277  
1 1 1 10 10 11 o 228.567 1.3593 521.895 5.9776  519.690 7.4849  525.780 9.9323  227.919 1.6420 229.215 2.1666 -1.296097      2.718503  
1 1 1 10 10 12 o 120.173 0.7995 144.120 1.8304  143.382 2.2637  145.514 3.1108  119.733 0.9453 120.612 1.2896 -0.8792267     1.598954  
1 1 1 10 10 13 o 111.536 0.7995 123.693 1.7337  121.361 2.1969  127.543 2.8227  110.154 0.9972 112.918 1.2499 -2.764297      1.598959  
1 1 1 10 10 14 o 75.727  0.7892 57.533  1.0729  57.753  1.2653  56.973  2.0238  75.989  0.8326 75.465  1.3409 0.5238876      1.578362  
1 1 1 10 10 15 o 73.451  0.6684 53.662  0.9536  52.729  1.2069  55.213  1.5558  72.608  0.8311 74.295  1.0471 -1.686569      1.336825  
1 1 1 10 10 16 f 118.314 0.8340 140.548 1.9601  144.891 2.6472  135.277 2.9162  120.348 1.0998 116.280 1.2540 4.067955       1.667932  
1 1 1 10 10 17 o 75.533  0.8552 56.390  1.2397  54.715  1.5382  59.496  2.0943  73.956  1.0400 77.109  1.3580 -3.153503      1.710441  
1 1 1 10 10 18 o 75.178  0.6759 56.480  1.0029  56.885  1.5520  56.190  1.3140  75.407  1.0291 74.950  0.8766 0.4577103      1.351829  
1 1 1 10 10 19 o 82.391  0.7019 68.136  1.1527  62.906  1.6508  73.112  1.6102  79.294  1.0410 85.488  0.9418 -6.194077      1.403759  
1 1 1 10 10 20 o 68.188  0.7164 46.512  0.9769  47.726  1.3921  45.334  1.3712  69.065  1.0078 67.311  1.0185 1.753929       1.432871  
1 1 1 10 10 21 o 57.168  0.6928 32.444  0.7827  31.128  1.0220  34.311  1.2174  55.779  0.9161 58.557  1.0395 -2.778534      1.385561  
1 1 1 10 10 22 o 72.222  0.7059 52.203  1.0110  52.270  1.3458  52.116  1.5318  72.278  0.9310 72.166  1.0613 0.1121826      1.411788  
1 1 1 10 10 23 f 131.676 1.1297 174.040 2.9212  175.672 3.7976  171.676 4.5719  132.454 1.4335 130.897 1.7464 1.556702       2.259378  
1 1 1 10 10 24 o 64.691  0.7244 41.930  0.9310  42.296  1.2498  41.473  1.3957  65.012  0.9612 64.371  1.0841 0.6416473      1.448839  
1 1 1 10 10 25 o 109.875 0.8979 120.818 1.9717  122.280 2.8519  119.479 2.7290  110.509 1.2903 109.241 1.2491 1.268288       1.795849  
1 1 1 10 10 26 o 40.718  0.9043 16.530  0.7342  17.499  1.0911  15.728  0.9924  41.802  1.3050 39.633  1.2520 2.168354       1.808517  
1 1 1 10 10 27 o 65.063  0.7367 42.435  0.9497  41.920  1.4409  42.831  1.2628  64.709  1.1134 65.417  0.9652 -0.7083359     1.473491  
1 1 1 10 10 28 o 24.819  1.1963 6.4886  0.5590  5.1135  0.9019  7.3464  0.7123  22.562  1.9987 27.077  1.3153 -4.515818      2.392641  
1 1 1 10 10 29 o 69.105  0.7640 47.957  1.0477  46.648  1.5716  49.004  1.4057  68.248  1.1514 69.963  1.0046 -1.714737      1.528046  
1 1 1 10 10 30 f 54.727  1.0252 30.020  1.1206  30.529  1.6342  29.568  1.5395  55.161  1.4813 54.294  1.4177 0.8675728      2.050384  
1 1 1 10 10 31 o 28.072  1.1900 7.8203  0.6622  8.6544  1.0225  7.2178  0.8690  29.340  1.7425 26.804  1.6211 2.536106       2.379923  
1 1 1 10 10 32 o 27.299  1.1522 7.1477  0.6110  8.9984  1.0244  6.1255  0.7613  29.908  1.7126 24.690  1.5418 5.217869       2.304345  
1 1 1 10 10 33 o 53.496  0.7936 28.572  0.8209  29.251  1.3528  28.176  1.0329  53.975  1.2531 53.016  0.9741 0.9593086      1.587216  
1 1 1 10 10 34 o 24.268  1.2480 5.8801  0.5898  6.2654  0.9624  5.6483  0.7464  24.871  1.9348 23.665  1.5770 1.206190       2.496058  
1 1 1 10 10 35 o 33.553  0.9932 11.299  0.6452  11.569  1.0597  11.140  0.8133  33.835  1.5659 33.271  1.2222 0.5647736      1.986455  
1 1 1 10 10 36 o 33.156  1.0878 11.123  0.7203  11.393  1.0516  10.884  0.9887  33.527  1.5683 32.785  1.5078 0.7416191      2.175548  
1 1 1 10 10 37 o 11.618  2.3641 1.4997  0.5978  1.0362  0.8462  1.9614  0.8445  10.004  3.4642 13.231  3.2180 -3.226493      4.728206  
1 1 1 10 10 38 o 7.0892  2.1404 0.1111  0.5257  0.0391  0.8535  0.1551  0.6674  7.3247  3.1695 6.8536  2.8775 0.4711027      4.280816  
1 1 1 10 10 39 o 15.938  2.1047 2.7340  0.6269  3.1296  1.0768  2.5311  0.7711  16.478  3.3836 15.397  2.5041 1.081712       4.209426  
1 1 1 10 10 40 o 17.172  1.8108 3.4723  0.5574  2.5521  0.8940  4.0575  0.7129  14.694  3.1346 19.650  1.8140 -4.955946      3.621657  
1 1 1 10 10 41 o 8.1223  2.1850 0.6365  0.5230  0.0750  0.8452  0.9849  0.6657  7.0596  3.1041 9.1850  3.0760 -2.125480      4.370081  
1 1 1 10 10 42 o 12.093  2.5499 1.8838  0.6406  2.0169  1.1114  1.8175  0.7839  12.109  3.9745 12.077  3.1954 0.3216934E-01  5.099720  
1 1 1 10 10 43 o 11.592  2.5391 1.6775  0.5992  2.4905  1.1334  1.3622  0.7059  12.951  3.9867 10.232  3.1455 2.718970       5.078174  
1 1 1 10 10 44 o 8.9103  2.4874 0.8963  0.6136  1.7723  1.1173  0.5180  0.7342  10.517  3.9384 7.3036  3.0393 3.213398       4.974784  
1 1 1 10 11 0  o 24.417  1.1249 6.0002  0.5468  6.0002  0.5468  6.0002  0.5468  24.417  1.1249 24.417  1.1249 0.000000       0.000000  
1 1 1 10 11 1  o 120.229 0.8218 143.807 1.9308  141.083 2.4680  148.106 3.0998  118.771 1.0390 121.688 1.2737 -2.916763      1.643677  
1 1 1 10 11 2  o 72.445  0.8247 52.479  1.1365  52.453  1.4048  52.529  1.9337  72.420  0.9699 72.470  1.3342 -0.4929352E-01 1.649433  
1 1 1 10 11 3  f 190.147 1.4337 360.142 5.3059  354.992 6.7427  368.517 8.5987  188.379 1.7897 191.915 2.2402 -3.535873      2.867329  
1 1 1 10 11 4  o 84.182  0.9754 70.794  1.6408  68.953  2.2629  72.834  2.3825  83.030  1.3627 85.334  1.3960 -2.304131      1.950866  
1 1 1 10 11 5  o 109.875 0.8472 120.737 1.8616  120.213 2.6135  121.277 2.6522  109.633 1.1919 110.117 1.2043 -0.4838562     1.694404  
1 1 1 10 11 6  o 435.286 2.8127 1897.99 24.483  1885.41 34.282  1911.07 34.977  433.820 3.9512 436.752 4.0042 -2.931641      5.625410  
1 1 1 10 11 7  o 131.533 0.9570 173.040 2.5174  173.988 3.5815  172.114 3.5391  131.889 1.3578 131.178 1.3490 0.7118073      1.913964  
1 1 1 10 11 8  o 205.645 1.3850 423.097 5.6962  421.418 8.0049  424.819 8.1072  205.232 1.9502 206.057 1.9672 -0.8255615     2.770075  
1 1 1 10 11 9  o 308.382 1.8045 952.296 10.797  953.506 13.703  950.315 17.534  308.676 2.2196 308.087 2.8457 0.5892029      3.608924  
1 1 1 10 11 10 o 115.689 0.7775 133.378 1.6989  132.398 2.0806  135.339 2.9432  115.057 0.9042 116.320 1.2651 -1.263382      1.554989  
1 1 1 10 11 11 f 98.619  0.7052 96.558  1.3037  95.252  1.5824  99.316  2.3001  97.592  0.8107 99.646  1.1541 -2.054504      1.410416  
1 1 1 10 11 12 o 32.986  1.0506 12.092  0.6081  14.089  0.7447  8.0935  1.0535  37.532  0.9921 28.440  1.8522 9.092670       2.101174  
1 1 1 10 11 13 o 125.117 0.9932 157.374 2.3113  158.705 2.8012  154.534 4.0910  125.961 1.1119 124.274 1.6460 1.687073       1.986363  
1 1 1 10 11 14 o 91.589  0.8503 82.269  1.3747  80.482  1.5952  87.423  2.7100  89.703  0.8892 93.475  1.4496 -3.771927      1.700559  
1 1 1 10 11 15 o 160.362 0.9172 255.734 2.8928  249.042 3.7418  265.678 4.5609  157.777 1.1858 162.948 1.3995 -5.171051      1.834308  
1 1 1 10 11 16 o 212.219 1.2321 450.597 5.2269  457.587 7.5369  444.121 7.2550  213.801 1.7626 210.637 1.7222 3.164459       2.464258  
1 1 1 10 11 17 o 62.656  0.5978 39.237  0.7488  38.090  1.0415  40.464  1.0773  61.709  0.8438 63.603  0.8469 -1.893944      1.195554  
1 1 1 10 11 18 o 63.743  0.6100 40.501  0.7762  38.201  1.0596  43.165  1.1404  61.797  0.8573 65.690  0.8680 -3.892471      1.219984  
1 1 1 10 11 19 o 57.569  0.6232 32.888  0.7136  35.694  1.0798  30.712  0.9509  59.731  0.9038 55.407  0.8581 4.324032       1.246332  
1 1 1 10 11 20 o 164.515 1.0833 270.820 3.5183  272.218 5.4358  269.812 4.6155  164.862 1.6486 164.167 1.4057 0.6952667      2.166536  
1 1 1 10 11 21 o 20.356  1.2669 3.9315  0.5005  5.5953  0.8149  2.9236  0.6343  23.633  1.7241 17.080  1.8567 6.552444       2.533753  
1 1 1 10 11 22 o 114.635 0.8467 131.540 1.9155  131.473 2.9593  131.588 2.5130  114.601 1.2911 114.668 1.0958 -0.6698608E-01 1.693442  
1 1 1 10 11 23 o 70.070  0.9147 48.678  1.2276  50.802  2.0780  47.539  1.5214  71.222  1.4588 68.919  1.1038 2.302773       1.829331  
1 1 1 10 11 24 o 59.355  0.7766 35.292  0.9211  34.449  1.3219  36.088  1.2841  58.663  1.1266 60.046  1.0693 -1.382771      1.553281  
1 1 1 10 11 25 o 72.878  0.8798 52.608  1.2558  50.524  1.6054  55.894  2.0157  71.046  1.1298 74.711  1.3490 -3.665070      1.759629  
1 1 1 10 11 26 o 73.692  0.7528 54.424  1.1038  54.991  1.4913  53.737  1.6415  74.121  1.0060 73.262  1.1203 0.8587036      1.505662  
1 1 1 10 11 27 f 61.637  0.7696 37.527  0.9361  35.121  1.2133  41.065  1.4715  59.233  1.0242 64.041  1.1489 -4.807625      1.539140  
1 1 1 10 11 28 o 10.364  2.3053 0.9112  0.6032  1.8012  0.8631  0.0614  0.8433  13.085  3.2970 7.6424  3.2228 5.443124       4.610534  
1 1 1 10 11 29 o 32.653  1.2101 10.592  0.7832  9.9119  1.0288  11.529  1.2079  31.426  1.6369 33.881  1.7826 -2.454596      2.420172  
1 1 1 10 11 30 o 49.964  1.0002 24.829  0.9796  26.096  1.5645  24.012  1.2565  50.989  1.5341 48.938  1.2837 2.050766       2.000372  
1 1 1 10 11 31 o 47.076  0.8631 22.056  0.8034  23.312  1.2469  21.164  1.0505  48.205  1.2933 45.946  1.1431 2.258430       1.726127  
1 1 1 10 11 32 o 87.609  0.7814 75.840  1.3107  80.756  2.2304  73.246  1.6199  89.716  1.2430 85.502  0.9473 4.214012       1.562812  
1 1 1 10 11 33 o 30.377  1.0584 9.1124  0.6255  10.035  1.0300  8.5731  0.7873  31.554  1.6321 29.201  1.3480 2.352982       2.116813  
1 1 1 10 11 34 o 6.9531  2.1321 -0.0543 0.5392  -0.2293 0.8785  0.0515  0.6830  7.0949  3.1377 6.8114  2.8877 0.2834854      4.264253  
1 1 1 10 11 35 o 19.753  1.4556 3.8111  0.5605  4.7587  0.9286  3.2680  0.7030  21.586  2.1510 17.920  1.9616 3.666313       2.911127  
1 1 1 10 11 36 o 38.924  0.9051 15.564  0.6820  14.230  1.0854  16.434  0.8767  37.465  1.4485 40.383  1.0855 -2.917744      1.810151  
1 1 1 10 11 37 o 9.8293  2.1931 0.7934  0.5229  1.8456  0.8540  0.1622  0.6614  12.785  3.3133 6.8734  2.8740 5.911716       4.386120  
1 1 1 10 11 38 o 18.738  1.6787 3.7289  0.6217  3.1392  0.8865  4.2994  0.8720  17.181  2.5799 20.294  2.1485 -3.112165      3.357352  
1 1 1 10 11 39 o 9.6361  2.5966 0.8724  0.7105  1.3335  1.0345  0.4605  0.9776  10.791  3.8210 8.4815  3.5169 2.309292       5.193139  
1 1 1 10 11 40 f 11.802  2.0751 1.7432  0.5433  0.7570  0.8621  2.3930  0.6998  8.7716  3.4148 14.833  2.3589 -6.061775      4.150298  
1 1 1 10 11 41 o 7.0654  2.1223 0.2594  0.5248  -0.0014 0.8536  0.4179  0.6655  6.8810  3.0626 7.2499  2.9391 -0.3688393     4.244698  
1 1 1 10 11 42 o 8.7944  2.4255 0.4975  0.6213  1.8250  1.1005  -0.1234 0.7527  11.370  3.9493 6.2185  2.8169 5.151717       4.850975  
1 1 1 10 11 43 o 9.2022  2.1469 1.0689  0.5482  0.0294  0.8961  1.6906  0.6930  6.8536  3.0907 11.551  2.9807 -4.697067      4.293878  
1 1 1 10 11 44 o 18.252  2.2810 4.9931  0.7070  2.9063  1.2285  6.0266  0.8646  13.191  4.1682 23.314  1.8542 -10.12262      4.561989  
1 1 1 10 12 0  o 593.526 4.6832 3527.80 55.584  3527.80 55.584  3527.80 55.584  593.526 4.6832 593.526 4.6832 0.000000       0.000000  
1 1 1 10 12 1  o 154.646 0.9226 239.149 2.8525  237.179 3.9785  241.234 4.0921  153.991 1.2918 155.302 1.3175 -1.310257      1.845103  
1 1 1 10 12 2  o 158.505 1.2510 251.912 3.8810  254.209 5.0102  248.466 6.1367  159.417 1.5714 157.594 1.9470 1.822998       2.502042  
1 1 1 10 12 3  o 83.744  0.8229 67.403  1.1760  65.049  1.3375  75.428  2.4693  80.650  0.8292 86.839  1.4217 -6.189507      1.645876  
1 1 1 10 12 4  o 118.202 0.9625 140.181 2.1068  140.900 2.5416  138.602 3.7660  118.693 1.0707 117.711 1.5997 0.9818726      1.924938  
1 1 1 10 12 5  o 94.323  0.9117 87.703  1.6230  85.226  1.9764  92.830  2.8438  92.311  1.0705 96.335  1.4760 -4.023880      1.823354  
1 1 1 10 12 6  o 63.056  0.9600 39.722  1.2096  38.632  1.6696  40.926  1.7549  62.147  1.3433 63.965  1.3718 -1.818687      1.919916  
1 1 1 10 12 7  o 209.403 1.4059 438.753 5.8879  438.504 8.3184  439.003 8.3351  209.344 1.9868 209.463 1.9896 -0.1188660     2.811755  
1 1 1 10 12 8  o 200.167 1.3513 400.844 5.4088  397.967 7.5706  403.844 7.7302  199.435 1.8980 200.900 1.9239 -1.465607      2.702553  
1 1 1 10 12 9  o 107.777 1.0856 115.878 2.3337  112.036 3.1657  120.451 3.4537  105.827 1.4957 109.727 1.5738 -3.900055      2.171135  
1 1 1 10 12 10 o 184.375 1.1245 339.008 3.9662  336.392 4.9258  343.832 6.6879  183.379 1.3431 185.371 1.8039 -1.992065      2.248994  
1 1 1 10 12 11 o 122.285 0.8115 149.252 1.8852  148.542 2.3242  150.616 3.2232  121.866 0.9536 122.704 1.3134 -0.8376465     1.623074  
1 1 1 10 12 12 o 99.844  0.7158 99.619  1.3534  99.423  1.6641  100.004 2.3262  99.703  0.8345 99.986  1.1632 -0.2831802     1.431635  
1 1 1 10 12 13 o 58.919  0.9561 34.432  1.1213  31.705  1.4991  37.895  1.6894  56.294  1.3315 61.544  1.3726 -5.250053      1.912251  
1 1 1 10 12 14 o 165.403 1.1467 273.801 3.7934  274.644 5.3785  272.966 5.3509  165.656 1.6234 165.150 1.6200 0.5063477      2.293453  
1 1 1 10 12 15 o 59.794  0.5797 35.755  0.6931  35.042  0.9734  36.489  0.9872  59.189  0.8223 60.399  0.8172 -1.209915      1.159312  
1 1 1 10 12 16 o 74.958  0.6133 56.203  0.9194  56.010  1.3005  56.396  1.2999  74.830  0.8690 75.087  0.8656 -0.2576904     1.226559  
1 1 1 10 12 17 o 40.519  0.6460 16.412  0.5233  16.774  0.7546  16.077  0.7263  40.949  0.9214 40.090  0.9058 0.8596268      1.292092  
1 1 1 10 12 18 o 199.450 1.1721 398.343 4.6752  399.836 6.6481  396.882 6.5759  199.818 1.6635 199.081 1.6516 0.7376251      2.344137  
1 1 1 10 12 19 o 111.933 0.7585 125.305 1.6971  127.322 2.4478  123.437 2.3551  112.799 1.0850 111.067 1.0602 1.732513       1.517015  
1 1 1 10 12 20 o 49.570  0.6454 24.430  0.6376  26.498  0.9511  22.742  0.8593  51.463  0.9240 47.677  0.9012 3.785225       1.290748  
1 1 1 10 12 21 o 147.074 0.9219 216.522 2.7115  217.844 3.8671  215.243 3.8031  147.515 1.3107 146.633 1.2968 0.8818970      1.843827  
1 1 1 10 12 22 o 61.323  0.6492 37.635  0.7960  36.925  1.1302  38.334  1.1214  60.748  0.9302 61.897  0.9059 -1.148911      1.298437  
1 1 1 10 12 23 f 35.373  1.0662 12.472  0.7491  12.026  0.9948  13.055  1.1384  34.650  1.4355 36.097  1.5769 -1.446537      2.132437  
1 1 1 10 12 24 o 53.935  1.1365 29.118  1.2260  29.118  1.2260  ?       ?       53.935  1.1365 ?       ?      ?              ?         
1 1 1 10 12 25 o 58.492  0.8477 34.785  0.9326  32.665  1.5963  35.884  1.1492  57.104  1.3977 59.879  0.9596 -2.774933      1.695375  
1 1 1 10 12 26 o 88.218  0.7864 77.629  1.3612  79.349  2.1551  76.488  1.7559  89.019  1.2105 87.417  1.0043 1.601479       1.572852  
1 1 1 10 12 27 o 71.207  0.8496 50.258  1.1362  52.331  2.0028  49.274  1.3797  72.259  1.3859 70.156  0.9833 2.102730       1.699272  
1 1 1 10 12 28 o 111.397 1.0232 123.889 2.2202  126.594 3.5889  122.212 2.8258  112.348 1.5972 110.445 1.2793 1.903046       2.046375  
1 1 1 10 12 29 o 96.788  0.9066 91.813  1.5537  98.442  3.0535  89.497  1.8049  99.038  1.5416 94.537  0.9546 4.501221       1.813207  
1 1 1 10 12 30 o 108.002 0.9663 117.980 2.0022  113.576 3.3090  120.524 2.5147  106.347 1.5557 109.657 1.1466 -3.310173      1.932638  
1 1 1 10 12 31 o 117.922 0.9062 139.768 2.1240  137.204 3.1689  141.860 2.8621  116.914 1.3552 118.929 1.2033 -2.014191      1.812306  
1 1 1 10 12 32 o 33.239  1.0638 11.186  0.6982  10.588  1.0595  11.645  0.9282  32.431  1.6334 34.046  1.3632 -1.614281      2.127534  
1 1 1 10 12 33 o 13.118  2.2449 1.8454  0.5774  1.8469  0.8901  1.8442  0.7587  13.096  3.3775 13.140  2.9583 -0.4327393E-01 4.489871  
1 1 1 10 12 34 o 21.958  1.3860 4.8261  0.6037  5.5026  0.9290  4.3318  0.7942  23.263  1.9968 20.653  1.9228 2.610428       2.772039  
1 1 1 10 12 35 o 27.145  1.1565 7.3711  0.6224  8.2278  0.9608  6.7516  0.8170  28.474  1.6871 25.816  1.5823 2.657934       2.312969  
1 1 1 10 12 36 f 15.916  1.9166 2.7954  0.5766  2.2110  0.8675  3.2578  0.7717  14.099  3.1558 17.733  2.1759 -3.633562      3.833240  
1 1 1 10 12 37 o 7.3786  2.1630 0.1829  0.5114  0.5243  0.8358  -0.0213 0.6465  8.4238  3.3397 6.3335  2.7497 2.090351       4.326033  
1 1 1 10 12 38 o 18.138  1.5272 3.3702  0.5418  3.8110  0.8810  3.1021  0.6871  19.008  2.3175 17.268  1.9895 1.740400       3.054340  
1 1 1 10 12 39 o 7.5091  2.2405 -0.2596 0.5980  1.0889  1.0220  -0.9616 0.7374  9.9601  3.7587 5.0581  2.4396 4.901950       4.481003  
1 1 1 10 12 40 o 6.6416  2.1141 -0.1765 0.5934  0.0260  0.8498  -0.3692 0.8288  7.0301  3.1005 6.2531  2.8747 0.7770109      4.228134  
1 1 1 10 12 41 o 13.334  2.6386 2.3710  0.7524  1.8142  1.0874  2.8825  1.0422  11.610  3.9314 15.058  3.5203 -3.448132      5.277137  
1 1 1 10 12 42 o 10.136  2.4308 1.4227  0.5952  1.0481  1.0944  1.5801  0.7093  9.1977  3.7550 11.074  3.0879 -1.876360      4.861601  
1 1 1 10 12 43 o 8.9791  2.3384 1.0752  0.5533  0.9263  0.9137  1.1613  0.6952  8.6095  3.4630 9.3488  3.1434 -0.7392645     4.676892  
1 1 1 10 12 44 o 17.826  2.2717 4.4122  0.7126  3.8581  1.2512  4.6782  0.8669  15.567  3.9983 20.085  2.1580 -4.518437      4.543444  
1 1 1 10 13 0  o 23.499  1.2060 5.5661  0.5636  5.5661  0.5636  5.5661  0.5636  23.499  1.2060 23.499  1.2060 0.000000       0.000000  
1 1 1 10 13 1  o 73.668  0.6724 54.113  0.9892  51.274  1.3539  57.364  1.4488  71.601  0.9454 75.734  0.9565 -4.133049      1.344898  
1 1 1 10 13 2  o 146.311 1.1232 213.449 3.0213  212.386 3.6148  215.913 5.5030  145.719 1.2403 146.904 1.8730 -1.184601      2.246464  
1 1 1 10 13 3  o 23.801  1.2143 5.5099  0.4742  5.3971  0.5323  5.9438  1.0438  23.229  1.1457 24.372  2.1414 -1.142599      2.428587  
1 1 1 10 13 4  o 107.510 0.9227 114.555 1.7890  113.195 2.1078  118.060 3.3828  106.385 0.9907 108.636 1.5570 -2.250450      1.845405  
1 1 1 10 13 5  o 16.337  1.6427 2.4052  0.4686  2.1630  0.5328  3.2331  0.9850  14.703  1.8118 17.970  2.7406 -3.267123      3.285407  
1 1 1 10 13 6  o 76.181  0.8622 57.301  1.2512  55.672  1.5390  60.478  2.1491  74.607  1.0314 77.755  1.3820 -3.148071      1.724411  
1 1 1 10 13 7  o 54.771  0.8037 29.475  0.7743  28.911  0.8972  31.120  1.5327  53.765  0.8343 55.777  1.3740 -2.011089      1.607483  
1 1 1 10 13 8  o 28.565  0.9261 8.1183  0.5273  9.1159  0.7757  7.2614  0.7189  30.188  1.2847 26.943  1.3341 3.245564       1.852135  
1 1 1 10 13 9  o 36.935  0.7945 13.634  0.5866  14.018  0.8451  13.278  0.8150  37.435  1.1287 36.434  1.1184 1.001053       1.588978  
1 1 1 10 13 10 f 126.945 0.8334 160.092 1.9976  157.895 2.4418  164.540 3.4737  125.643 0.9717 128.247 1.3543 -2.603889      1.666845  
1 1 1 10 13 11 o 115.747 0.8959 128.997 1.8730  122.819 2.1916  145.729 3.6068  110.810 0.9889 120.684 1.4943 -9.874336      1.791891  
1 1 1 10 13 12 o 91.095  0.6412 82.959  1.1676  84.341  1.6821  81.674  1.6219  91.826  0.9159 90.363  0.8974 1.462990       1.282310  
1 1 1 10 13 13 o 37.479  0.6858 14.026  0.5136  13.266  0.7104  14.858  0.7435  36.417  0.9753 38.541  0.9645 -2.123569      1.371697  
1 1 1 10 13 14 o 125.926 0.8678 158.156 2.1496  155.969 2.7882  161.361 3.3751  124.861 1.1165 126.990 1.3289 -2.128654      1.735656  
1 1 1 10 13 15 o 65.409  0.5868 42.709  0.7664  44.237  1.1225  41.375  1.0489  66.502  0.8440 64.316  0.8154 2.186050       1.173557  
1 1 1 10 13 16 o 26.851  0.7807 7.2138  0.4192  7.3978  0.5938  7.0309  0.5918  27.192  1.0918 26.509  1.1163 0.6830978      1.561438  
1 1 1 10 13 17 f 153.740 0.9409 236.544 2.8927  234.788 4.0578  238.360 4.1249  153.160 1.3247 154.319 1.3365 -1.159592      1.881757  
1 1 1 10 13 18 o 112.635 0.7580 126.933 1.7073  127.727 2.4408  126.172 2.3891  112.979 1.0802 112.290 1.0638 0.6885910      1.516077  
1 1 1 10 13 19 o 63.555  0.6202 40.404  0.7882  39.570  1.1071  41.261  1.1224  62.890  0.8802 64.220  0.8739 -1.330093      1.240323  
1 1 1 10 13 20 o 26.046  0.8967 6.7990  0.4666  6.5409  0.6674  7.0458  0.6526  25.561  1.3054 26.531  1.2298 -0.9698181     1.793446  
1 1 1 10 13 21 o 65.271  0.7279 42.040  0.9417  38.467  1.2345  47.012  1.4562  62.002  0.9956 68.540  1.0623 -6.538334      1.455883  
1 1 1 10 13 22 o 44.666  0.6966 19.814  0.6199  22.167  0.9229  17.880  0.8369  47.064  0.9804 42.268  0.9900 4.795647       1.393284  
1 1 1 10 13 23 o 25.094  1.5254 6.4407  0.7494  5.0812  1.0826  7.6916  1.0385  22.491  2.4067 27.696  1.8748 -5.204784      3.050737  
1 1 1 10 13 24 o 12.029  2.2649 1.4879  0.5731  0.9628  0.7976  2.0483  0.8239  10.068  3.3669 13.990  3.0302 -3.921760      4.529703  
1 1 1 10 13 25 o 40.891  0.7777 16.648  0.6341  18.021  0.9411  15.506  0.8582  42.427  1.1091 39.355  1.0904 3.071533       1.555333  
1 1 1 10 13 26 o 45.272  0.8019 20.542  0.7203  20.378  1.0874  20.670  0.9614  45.108  1.2054 45.437  1.0580 -0.3297501     1.603815  
1 1 1 10 13 27 o 40.947  0.9066 16.813  0.7416  15.962  1.0520  17.654  1.0456  39.913  1.3179 41.980  1.2454 -2.066788      1.813235  
1 1 1 10 13 28 f 9.8780  2.2605 0.8207  0.5554  1.5612  0.8179  0.1871  0.7565  12.194  3.2811 7.5625  3.1104 4.631116       4.521091  
1 1 1 10 13 29 o 62.525  0.7878 39.762  0.9465  36.949  1.5429  41.459  1.1984  60.707  1.2708 64.343  0.9313 -3.636925      1.575508  
1 1 1 10 13 30 o 43.260  1.0193 18.185  0.8314  20.591  1.4798  17.075  1.0051  45.259  1.6348 41.262  1.2179 3.996883       2.038623  
1 1 1 10 13 31 o 64.001  0.8644 41.692  1.0127  39.589  1.8277  42.624  1.2166  62.777  1.4557 65.226  0.9326 -2.449329      1.728807  
1 1 1 10 13 32 o 38.627  1.0206 15.240  0.7161  14.465  1.3090  15.570  0.8554  37.865  1.7285 39.390  1.0858 -1.525623      2.041238  
1 1 1 10 13 33 o 20.002  1.6961 4.3969  0.5963  3.3873  1.0761  4.8443  0.7163  18.105  2.9720 21.899  1.6355 -3.794590      3.392237  
1 1 1 10 13 34 o 21.299  1.5908 4.9352  0.5986  3.9687  1.0863  5.3567  0.7173  19.581  2.7738 23.017  1.5583 -3.436363      3.181548  
1 1 1 10 13 35 o 19.608  1.7773 4.3675  0.5896  3.2908  1.0575  4.8532  0.7103  17.369  3.1610 21.847  1.6256 -4.477703      3.554506  
1 1 1 10 13 36 o 20.225  1.6167 4.3348  0.5853  4.0902  1.0873  4.4346  0.6945  19.624  2.7704 20.826  1.6674 -1.201536      3.233456  
1 1 1 10 13 37 o 11.544  2.1438 1.3155  0.5188  2.4002  0.8601  0.6951  0.6505  14.647  3.0378 8.4398  3.0257 6.207624       4.287567  
1 1 1 10 13 38 o 31.725  1.0704 10.239  0.6738  11.076  1.0337  9.6203  0.8884  32.807  1.5754 30.642  1.4496 2.165194       2.140871  
1 1 1 10 13 39 o 22.994  1.7048 5.8810  0.7593  5.1655  1.1787  6.3884  0.9927  21.491  2.7422 24.496  2.0261 -3.004858      3.409519  
1 1 1 10 13 40 o 35.703  1.0241 13.251  0.7247  13.205  1.0987  13.287  0.9641  35.555  1.5451 35.851  1.3446 -0.2961426     2.048259  
1 1 1 10 13 41 o 6.8699  2.2221 -0.3189 0.6751  0.3127  1.0566  -0.7546 0.8776  7.9552  3.4845 5.7847  2.7584 2.170512       4.444147  
1 1 1 10 13 42 o 5.5367  1.9104 -1.1865 0.6786  -1.1759 0.8896  -1.2013 1.0495  5.2704  2.5722 5.8030  2.8252 -0.5326672     3.820753  
1 1 1 10 13 43 o 11.044  2.6928 1.8942  0.7182  1.8004  0.9509  2.0188  1.0957  10.899  3.6764 11.189  3.9355 -0.2903595     5.385504  
1 1 1 10 14 0  o 361.964 2.8756 1311.31 20.815  1311.31 20.815  1311.31 20.815  361.964 2.8756 361.964 2.8756 0.000000       0.000000  
1 1 1 10 14 1  o 295.771 1.9394 875.856 11.472  878.776 16.286  872.980 16.162  296.260 2.7486 295.283 2.7367 0.9771729      3.878705  
1 1 1 10 14 2  o 88.042  0.8872 78.117  1.5144  80.010  1.9314  75.096  2.4402  89.440  1.0797 86.644  1.4082 2.796066       1.774458  
1 1 1 10 14 3  o 87.673  0.8242 78.703  1.3476  82.238  1.6534  71.709  2.3257  90.679  0.9117 84.668  1.3734 6.011162       1.648476  
1 1 1 10 14 4  o 179.909 1.3280 322.461 4.4181  320.199 5.3079  327.564 7.9714  178.907 1.4834 180.911 2.2031 -2.004288      2.655985  
1 1 1 10 14 5  o 25.463  1.2028 6.2440  0.5221  6.0354  0.5938  6.9556  1.0967  24.564  1.2086 26.363  2.0800 -1.799273      2.405653  
1 1 1 10 14 6  o 126.402 1.0192 159.457 2.3765  158.854 2.8516  160.826 4.2995  126.022 1.1314 126.782 1.6956 -0.7601395     2.038445  
1 1 1 10 14 7  o 81.993  0.8271 67.902  1.2467  68.941  1.4994  65.573  2.2443  83.024  0.9030 80.961  1.3860 2.062416       1.654222  
1 1 1 10 14 8  o 67.215  0.8594 44.632  1.1085  43.275  1.3750  47.153  1.8737  65.776  1.0452 68.654  1.3646 -2.877884      1.718890  
1 1 1 10 14 9  o 63.477  0.7519 39.957  0.7232  39.774  0.7947  40.839  1.7447  63.064  0.6301 63.890  1.3654 -0.8269043     1.503742  
1 1 1 10 14 10 o 52.860  0.6117 27.937  0.6461  26.295  0.9039  29.651  0.9238  51.273  0.8815 54.448  0.8483 -3.174568      1.223401  
1 1 1 10 14 11 o 192.463 1.1243 370.694 4.3277  369.581 6.0933  371.828 6.1477  192.172 1.5854 192.754 1.5947 -0.5821991     2.248682  
1 1 1 10 14 12 o 80.698  0.6897 65.536  1.0964  67.600  1.4443  62.728  1.6843  82.209  0.8784 79.186  1.0635 3.022972       1.379367  
1 1 1 10 14 13 o 142.307 1.0169 202.649 2.8942  203.549 4.1148  201.769 4.0715  142.619 1.4426 141.995 1.4337 0.6244812      2.033832  
1 1 1 10 14 14 o 81.676  0.6566 66.803  1.0688  67.635  1.4567  65.832  1.5730  82.229  0.8858 81.123  0.9695 1.105873       1.313217  
1 1 1 10 14 15 o 129.628 0.8216 167.982 2.1282  171.587 3.0867  164.717 2.9381  130.952 1.1786 128.305 1.1450 2.646194       1.643174  
1 1 1 10 14 16 o 39.843  0.6369 15.882  0.5075  15.742  0.7182  16.021  0.7173  39.668  0.9053 40.019  0.8962 -0.3506775     1.273847  
1 1 1 10 14 17 o 52.219  0.6096 27.274  0.6366  26.780  0.8936  27.783  0.9071  51.739  0.8636 52.699  0.8606 -0.9599342     1.219241  
1 1 1 10 14 18 o 84.235  0.7159 70.352  1.1794  68.040  1.5058  74.022  1.8972  82.466  0.9130 86.005  1.1030 -3.539078      1.431781  
1 1 1 10 14 19 o 90.165  0.7252 81.369  1.2998  81.502  1.7450  81.203  1.9481  90.251  0.9667 90.079  1.0813 0.1724396      1.450488  
1 1 1 10 14 20 o 91.562  0.6927 83.733  1.2664  86.481  1.8552  81.334  1.7331  92.965  0.9978 90.159  0.9611 2.806557       1.385406  
1 1 1 10 14 21 o 65.933  0.6465 43.453  0.8519  44.755  1.2325  42.262  1.1789  66.877  0.9215 64.989  0.9070 1.888588       1.292956  
1 1 1 10 14 22 o 86.210  0.7816 74.395  1.3476  73.985  1.9106  74.800  1.9010  85.973  1.1112 86.446  1.0995 -0.4735489     1.563225  
1 1 1 10 14 23 o 67.751  0.9796 45.959  1.3260  46.217  1.9207  45.723  1.8330  67.931  1.4137 67.571  1.3564 0.3602982      1.959153  
1 1 1 10 14 24 o 16.424  1.6655 2.6677  0.5422  2.3889  0.7113  3.0544  0.8377  15.418  2.3068 17.430  2.4030 -2.012021      3.331081  
1 1 1 10 14 25 o 60.817  0.7676 37.028  0.9335  36.034  1.3152  38.037  1.3251  59.994  1.0961 61.640  1.0748 -1.645771      1.535176  
1 1 1 10 14 26 o 62.128  0.7881 38.660  0.9790  38.376  1.3959  38.934  1.3734  61.902  1.1275 62.353  1.1013 -0.4510918     1.576110  
1 1 1 10 14 27 o 16.578  1.6448 2.7566  0.5429  3.1468  0.7926  2.4117  0.7451  17.683  2.2413 15.473  2.4079 2.210279       3.289591  
1 1 1 10 14 28 o 52.979  0.7522 28.114  0.7960  28.179  1.1546  28.055  1.0990  53.035  1.0886 52.923  1.0383 0.1118507      1.504328  
1 1 1 10 14 29 o 13.766  2.3011 2.0004  0.6157  2.0366  0.9671  1.9757  0.7985  13.850  3.4901 13.682  3.0000 0.1685133      4.602278  
1 1 1 10 14 30 o 110.559 0.9921 121.727 2.0586  125.619 3.6246  119.875 2.5011  111.778 1.6213 109.340 1.1437 2.437607       1.984148  
1 1 1 10 14 31 o 14.763  1.9951 2.2235  0.5547  2.6270  0.9104  1.9852  0.6996  15.779  2.9932 13.746  2.6388 2.033072       3.990297  
1 1 1 10 14 32 o 47.140  0.8121 22.076  0.7410  23.287  1.2263  21.379  0.9299  48.123  1.2741 46.158  1.0073 1.965359       1.624206  
1 1 1 10 14 33 o 22.911  1.2764 5.3943  0.5607  5.0537  0.9198  5.5957  0.7073  22.280  2.0642 23.543  1.5021 -1.263153      2.552882  
1 1 1 10 14 34 o 8.5864  2.2665 0.6159  0.5119  0.6563  0.8277  0.5909  0.6515  8.9402  3.3800 8.2325  3.0205 0.7077408      4.533003  
1 1 1 10 14 35 o 5.6861  1.8794 -0.5898 0.5123  -0.6831 0.8368  -0.5338 0.6480  6.0319  2.8172 5.3403  2.4884 0.6915650      3.758774  
1 1 1 10 14 36 o 33.846  0.9614 11.835  0.6276  10.845  1.0083  12.462  0.8019  32.592  1.5468 35.101  1.1422 -2.509640      1.922860  
1 1 1 10 14 37 o 7.3326  2.1494 0.2689  0.5094  0.0428  0.8495  0.3959  0.6365  7.2797  3.1561 7.3854  2.9187 -0.1057749     4.298846  
1 1 1 10 14 38 o 27.194  1.3908 0.0000  0.0000  ?       ?       7.5981  0.7564  ?       ?      27.194  1.3908 ?              ?         
1 1 1 10 14 39 o 13.802  2.6091 2.4849  0.6784  1.9911  1.5369  2.6045  0.7561  12.186  4.6062 15.419  2.4519 -3.232855      5.218111  
1 1 1 10 14 40 o 15.386  2.3043 3.1937  0.6700  2.0309  1.1491  3.7928  0.8247  12.158  4.0413 18.615  2.2153 -6.456135      4.608620  
1 1 1 10 14 41 o 15.070  2.5532 3.4580  0.7161  2.3398  1.5731  3.7504  0.8043  11.820  4.6105 18.321  2.1951 -6.500797      5.106380  
1 1 1 10 14 42 o 7.0086  2.2070 0.1577  0.5716  0.4286  1.0584  0.0462  0.6791  7.8489  3.4611 6.1682  2.7394 1.680740       4.413983  
1 1 1 10 14 43 o 11.230  2.5181 2.0198  0.6823  1.3697  1.1696  2.3552  0.8401  9.3871  3.8653 13.072  3.2283 -3.684927      5.036125  
1 1 1 10 15 0  f 76.519  0.9869 58.586  1.5098  58.586  1.5098  58.586  1.5098  76.519  0.9869 76.519  0.9869 0.000000       0.000000  
1 1 1 10 15 1  o 46.324  0.6523 21.442  0.6013  21.664  0.8987  21.263  0.8091  46.540  0.9655 46.108  0.8773 0.4319420      1.304587  
1 1 1 10 15 2  f 120.034 0.7567 144.115 1.8164  144.090 2.5824  144.139 2.5555  120.024 1.0758 120.045 1.0644 -0.2084351E-01 1.513361  
1 1 1 10 15 3  o 111.612 0.7931 123.734 1.7282  120.729 2.2030  128.541 2.7865  109.866 1.0026 113.358 1.2290 -3.492905      1.586120  
1 1 1 10 15 4  o 99.428  0.9043 96.286  1.5712  93.665  1.8109  104.267 3.1602  96.772  0.9356 102.085 1.5478 -5.312996      1.808632  
1 1 1 10 15 5  o 262.156 1.8628 683.791 9.0372  676.495 10.855  700.269 16.314  259.968 2.0878 264.343 3.0857 -4.375549      3.725615  
1 1 1 10 15 6  o 115.398 0.9683 133.437 2.0657  133.777 2.4870  132.679 3.7096  115.646 1.0753 115.151 1.6108 0.4954834      1.936674  
1 1 1 10 15 7  o 51.546  0.8230 26.049  0.7394  25.519  0.8523  27.661  1.4863  50.512  0.8437 52.580  1.4134 -2.068573      1.646028  
1 1 1 10 15 8  o 30.996  0.6274 9.2787  0.3576  10.446  0.6670  8.8076  0.4237  32.316  1.0320 29.676  0.7139 2.640055       1.254858  
1 1 1 10 15 9  o 51.220  0.5382 26.229  0.5444  26.173  0.7150  26.307  0.8398  51.156  0.6988 51.285  0.8188 -0.1296082     1.076450  
1 1 1 10 15 10 f 41.972  0.5500 17.696  0.4566  18.176  0.6072  17.073  0.6928  42.629  0.7122 41.314  0.8384 1.314953       1.100055  
1 1 1 10 15 11 o 173.708 1.0638 302.923 3.5993  306.225 4.6082  297.757 5.7640  174.941 1.3171 172.474 1.6710 2.466995       2.127631  
1 1 1 10 15 12 o 101.914 0.7562 103.931 1.5299  104.098 2.0434  103.718 2.3079  102.010 1.0016 101.819 1.1333 0.1910553      1.512485  
1 1 1 10 15 13 o 42.155  0.6675 17.777  0.5627  17.854  0.7963  17.701  0.7954  42.246  0.9424 42.065  0.9455 0.1815491      1.334930  
1 1 1 10 15 14 o 42.302  0.5947 17.895  0.5031  17.426  0.7056  18.380  0.7174  41.738  0.8453 42.865  0.8368 -1.127411      1.189466  
1 1 1 10 15 15 o 99.916  0.6928 99.881  1.3844  99.527  1.9521  100.240 1.9637  99.738  0.9786 100.094 0.9809 -0.3565750     1.385597  
1 1 1 10 15 16 o 86.545  0.6481 74.882  1.1213  73.284  1.5565  76.606  1.6166  85.586  0.9093 87.503  0.9237 -1.917320      1.296218  
1 1 1 10 15 17 o 54.235  0.6051 29.319  0.6550  31.261  0.9633  27.648  0.8933  55.899  0.8617 52.570  0.8496 3.329678       1.210101  
1 1 1 10 15 18 o 46.348  0.6343 21.476  0.5877  22.131  0.8455  20.863  0.8176  47.031  0.8989 45.665  0.8952 1.366718       1.268588  
1 1 1 10 15 19 o 103.837 0.7297 107.777 1.5139  110.379 2.2011  105.442 2.0856  105.024 1.0479 102.651 1.0159 2.373352       1.459481  
1 1 1 10 15 20 o 39.791  0.7082 15.848  0.5629  14.835  0.7907  16.889  0.8017  38.501  1.0268 41.081  0.9757 -2.580406      1.416477  
1 1 1 10 15 21 o 109.794 0.8723 120.649 1.9151  118.527 2.6759  122.876 2.7420  108.806 1.2296 110.783 1.2376 -1.977020      1.744594  
1 1 1 10 15 22 o 50.721  0.7699 25.754  0.7807  25.560  1.1173  25.939  1.0913  50.534  1.1055 50.908  1.0718 -0.3741150     1.539818  
1 1 1 10 15 23 o 25.153  1.3214 6.4684  0.6505  5.0725  0.9376  7.7637  0.9032  22.477  2.0858 27.830  1.6228 -5.352436      2.642703  
1 1 1 10 15 24 o 65.258  0.8735 42.310  1.1060  41.304  1.3954  44.011  1.8140  64.233  1.0862 66.284  1.3684 -2.050568      1.747055  
1 1 1 10 15 25 f 63.469  0.7777 40.322  0.9867  40.942  1.4210  39.745  1.3712  63.939  1.1112 62.999  1.0883 0.9400024      1.555356  
1 1 1 10 15 26 o 54.497  0.7387 29.751  0.8044  29.367  1.1569  30.110  1.1193  54.155  1.0682 54.839  1.0205 -0.6848221     1.477319  
1 1 1 10 15 27 o 36.024  0.8959 12.996  0.6451  13.411  0.9316  12.613  0.8942  36.576  1.2735 35.471  1.2604 1.105110       1.791788  
1 1 1 10 15 28 o 62.980  0.7726 39.741  0.9703  39.679  1.3221  39.813  1.4284  62.932  1.0504 63.028  1.1331 -0.9638977E-01 1.545109  
1 1 1 10 15 29 o 51.096  0.9129 26.185  0.9321  26.458  1.3492  25.936  1.2891  51.347  1.3138 50.844  1.2677 0.5032921      1.825739  
1 1 1 10 15 30 o 58.467  0.8226 33.891  0.9514  31.768  1.2414  36.913  1.4810  56.284  1.1028 60.651  1.2209 -4.367680      1.645197  
1 1 1 10 15 31 o 59.842  0.7584 35.572  0.8764  37.341  1.4569  34.568  1.0972  60.970  1.1948 58.714  0.9343 2.255966       1.516748  
1 1 1 10 15 32 o 16.944  1.7546 3.0657  0.5467  2.6836  0.8997  3.2894  0.6883  15.881  2.9431 18.008  1.9112 -2.126842      3.509206  
1 1 1 10 15 33 o 34.721  0.9474 12.370  0.6340  11.294  1.0199  13.048  0.8094  33.425  1.5257 36.016  1.1237 -2.590473      1.894834  
1 1 1 10 15 34 f 47.962  0.8030 23.151  0.7446  23.397  1.2230  23.006  0.9387  48.113  1.2710 47.812  0.9816 0.3012657      1.605930  
1 1 1 10 15 35 o 28.179  1.0801 8.1377  0.5866  7.9137  0.9604  8.2710  0.7409  27.795  1.7276 28.564  1.2970 -0.7692299     2.160275  
1 1 1 10 15 36 o 7.3437  2.1328 0.2837  0.5026  -0.0087 0.8279  0.4543  0.6324  7.1146  3.1005 7.5727  2.9295 -0.4580560     4.265605  
1 1 1 10 15 37 f 10.031  2.2287 1.0079  0.5078  1.7224  0.8257  0.5734  0.6439  12.140  3.3102 7.9214  2.9852 4.218637       4.457455  
1 1 1 10 15 38 o 9.2535  2.3056 0.9224  0.5191  1.2019  0.8471  0.7544  0.6568  10.084  3.4686 8.4226  3.0383 1.661776       4.611148  
1 1 1 10 15 39 o 12.036  2.4134 1.9309  0.6254  1.3168  1.0853  2.2362  0.7652  10.314  3.8777 13.759  2.8742 -3.445057      4.826762  
1 1 1 10 15 40 o 11.823  2.5386 1.6805  0.6335  2.5137  1.0897  1.2552  0.7786  13.633  3.8357 10.013  3.3265 3.620528       5.077278  
1 1 1 10 15 41 o 7.5517  2.1030 0.4630  0.5393  -0.4818 0.8694  1.0538  0.6876  5.9898  2.8140 9.1135  3.1258 -3.123720      4.205918  
1 1 1 10 15 42 o 12.893  2.3616 2.2642  0.6115  2.6876  0.9357  1.9488  0.8077  13.923  3.3879 11.863  3.2911 2.059491       4.723245  
1 1 1 10 15 43 o 14.864  2.5889 3.3847  0.7569  3.4150  1.1961  3.3644  0.9775  14.274  4.0197 15.454  3.2637 -1.180784      5.177775  
1 1 1 10 16 0  o 27.421  1.1889 7.5627  0.6494  7.5627  0.6494  7.5627  0.6494  27.421  1.1889 27.421  1.1889 0.000000       0.000000  
1 1 1 10 16 1  o 207.709 1.2025 431.731 4.9950  432.856 7.0964  430.626 7.0321  207.977 1.7061 207.441 1.6950 0.5354309      2.404905  
1 1 1 10 16 2  o 219.483 1.2652 482.119 5.5536  482.426 7.8692  481.816 7.8389  219.553 1.7921 219.414 1.7863 0.1382294      2.530322  
1 1 1 10 16 3  f 140.845 1.0121 198.402 2.8493  200.551 4.1113  196.417 3.9524  141.577 1.4519 140.112 1.4104 1.464798       2.024224  
1 1 1 10 16 4  o 96.717  0.6492 93.603  1.2549  92.273  1.7991  94.864  1.7514  96.047  0.9366 97.387  0.8992 -1.340088      1.298335  
1 1 1 10 16 5  o 183.893 1.0835 338.370 3.9848  339.969 5.6749  336.815 5.5967  184.320 1.5394 183.464 1.5253 0.8559875      2.167081  
1 1 1 10 16 6  o 112.295 0.7993 126.305 1.7811  127.422 2.3811  124.886 2.6838  112.863 1.0549 111.728 1.2011 1.134193       1.598518  
1 1 1 10 16 7  o 33.333  0.5305 11.096  0.3492  11.009  0.4577  11.217  0.5400  33.177  0.6898 33.489  0.8062 -0.3119850     1.061019  
1 1 1 10 16 8  o 79.717  0.6121 63.467  0.9422  63.191  1.1858  63.938  1.5519  79.486  0.7459 79.949  0.9706 -0.4628754     1.224108  
1 1 1 10 16 9  o 63.117  0.6323 40.171  0.7895  42.511  1.0613  37.271  1.1814  65.193  0.8140 61.040  0.9677 4.152946       1.264552  
1 1 1 10 16 10 o 59.592  0.5623 35.729  0.6585  36.709  0.8614  34.350  1.0214  60.582  0.7109 58.601  0.8715 1.981075       1.124694  
1 1 1 10 16 11 o 58.375  0.8492 34.829  0.9547  37.173  1.2217  31.151  1.5302  60.958  1.0021 55.793  1.3713 5.164612       1.698452  
1 1 1 10 16 12 o 138.266 1.0010 191.214 2.7663  187.849 3.8335  194.870 3.9957  136.999 1.3991 139.533 1.4318 -2.533813      2.001902  
1 1 1 10 16 13 o 71.074  0.6455 50.331  0.9050  49.333  1.1804  51.754  1.4097  70.225  0.8404 71.923  0.9800 -1.698174      1.291023  
1 1 1 10 16 14 o 73.745  0.6338 54.374  0.9050  54.275  1.1439  54.539  1.4796  73.659  0.7765 73.830  1.0020 -0.1702881     1.267660  
1 1 1 10 16 15 o 51.712  0.6245 26.776  0.6306  26.860  0.8092  26.647  1.0063  51.817  0.7808 51.606  0.9749 0.2108917      1.249077  
1 1 1 10 16 16 o 79.004  0.6591 62.878  1.0200  64.702  1.3264  60.237  1.5956  80.421  0.8246 77.587  1.0283 2.833702       1.318117  
1 1 1 10 16 17 o 57.504  0.6624 33.048  0.7525  32.852  0.9881  33.319  1.1609  57.303  0.8622 57.704  1.0059 -0.4006729     1.324855  
1 1 1 10 16 18 o 14.948  1.4696 2.3204  0.4112  1.5908  0.5769  3.0737  0.5862  12.380  2.4163 17.516  1.6735 -5.136074      2.939240  
1 1 1 10 16 19 o 38.561  0.7990 14.991  0.6019  15.414  0.7783  14.363  0.9493  39.245  0.9916 37.876  1.2532 1.369392       1.598033  
1 1 1 10 16 20 o 105.456 0.8490 111.305 1.7902  112.634 2.5646  110.043 2.5000  106.068 1.2089 104.843 1.1923 1.225525       1.697939  
1 1 1 10 16 21 o 17.245  1.5091 2.9791  0.5199  3.1919  0.7514  2.7837  0.7200  17.836  2.1064 16.655  2.1616 1.181219       3.018219  
1 1 1 10 16 22 o 103.207 0.7954 106.732 1.6321  105.779 2.4389  107.504 2.1963  102.783 1.1864 103.631 1.0597 -0.8481750     1.590773  
1 1 1 10 16 23 o 43.933  1.0546 19.344  0.9264  19.100  1.3196  19.582  1.3009  43.658  1.5113 44.208  1.4714 -0.5501137     2.109281  
1 1 1 10 16 24 o 57.628  0.8601 32.785  0.9351  31.858  1.1383  34.707  1.6398  56.410  1.0090 58.846  1.3933 -2.436161      1.720261  
1 1 1 10 16 25 o 42.750  0.7762 18.276  0.6630  18.830  0.9638  17.779  0.9134  43.363  1.1113 42.137  1.0839 1.226044       1.552374  
1 1 1 10 16 26 o 48.803  0.7585 23.866  0.7401  23.321  1.0515  24.401  1.0418  48.249  1.0896 49.356  1.0554 -1.107712      1.516961  
1 1 1 10 16 27 o 53.446  0.7520 28.560  0.8027  29.716  1.1729  27.541  1.1010  54.460  1.0768 52.431  1.0499 2.028900       1.503959  
1 1 1 10 16 28 o 56.745  0.7559 32.219  0.8565  29.726  1.1873  34.923  1.2368  54.458  1.0901 59.032  1.0476 -4.574131      1.511887  
1 1 1 10 16 29 o 45.318  0.9565 20.633  0.8656  20.323  1.2541  20.914  1.1963  44.988  1.3938 45.648  1.3103 -0.6601753     1.913057  
1 1 1 10 16 30 o 18.729  1.5576 3.5813  0.5789  3.1193  0.8277  4.0235  0.8099  17.519  2.3622 19.939  2.0309 -2.419443      3.115222  
1 1 1 10 16 31 o 70.035  0.7406 49.095  1.0344  51.168  1.5328  47.361  1.4018  71.381  1.0736 68.688  1.0204 2.693062       1.481191  
1 1 1 10 16 32 o 8.7794  2.2684 0.6698  0.5057  0.6887  0.8376  0.6589  0.6345  9.1063  3.4100 8.4524  2.9924 0.6538525      4.536814  
1 1 1 10 16 33 o 31.002  0.9943 9.7731  0.5934  9.5213  0.9753  9.9211  0.7478  30.634  1.5919 31.370  1.1919 -0.7355232     1.988635  
1 1 1 10 16 34 o 23.142  1.2525 5.3284  0.5602  6.1022  0.9440  4.9077  0.6960  24.346  1.9386 21.938  1.5863 2.408392       2.504961  
1 1 1 10 16 35 o 19.844  1.4243 4.1703  0.5366  3.7672  0.8867  4.4032  0.6740  18.949  2.3397 20.739  1.6249 -1.790545      2.848625  
1 1 1 10 16 36 o 10.574  2.1098 1.0334  0.4984  2.1686  0.8284  0.3894  0.6239  13.835  3.0747 7.3144  2.8900 6.520262       4.219691  
1 1 1 10 16 37 o 15.492  1.9068 2.8912  0.5305  2.0213  0.8676  3.4107  0.6705  12.967  3.3288 18.018  1.8607 -5.050748      3.813529  
1 1 1 10 16 38 o 15.125  1.8875 2.5761  0.5347  2.5834  0.8833  2.5719  0.6718  14.788  3.0873 15.462  2.1724 -0.6740837     3.775043  
1 1 1 10 16 39 o 8.4159  2.5032 0.5365  0.7424  -0.6976 1.4796  0.9518  0.8583  7.6988  3.6326 9.1331  3.4452 -1.434288      5.006485  
1 1 1 10 16 40 o 12.925  2.4626 2.2832  0.6394  2.1169  1.1068  2.3664  0.7834  12.005  3.9662 13.846  2.9199 -1.841277      4.925133  
1 1 1 10 16 41 o 26.473  1.2247 7.4267  0.6267  8.1701  1.0454  7.0095  0.7831  27.264  1.9171 25.683  1.5245 1.581184       2.449355  
1 1 1 10 16 42 o 8.6613  2.4294 1.0096  0.6391  0.7011  0.9146  1.3039  0.8934  7.9081  3.3466 9.4145  3.5225 -1.506391      4.858763  
1 1 1 10 17 0  f 144.655 1.4696 209.387 4.2506  209.387 4.2506  209.387 4.2506  144.655 1.4696 144.655 1.4696 0.000000       0.000000  
1 1 1 10 17 1  o 63.351  0.6822 40.112  0.8640  38.779  1.2024  41.535  1.2425  62.264  0.9656 64.438  0.9641 -2.174625      1.364477  
1 1 1 10 17 2  o 93.265  0.6419 86.960  1.1960  87.955  1.7373  86.063  1.6489  93.772  0.9264 92.759  0.8888 1.013245       1.283803  
1 1 1 10 17 3  o 121.033 0.7661 146.552 1.8544  145.958 2.6355  147.135 2.6097  120.790 1.0909 121.277 1.0759 -0.4868393     1.532259  
1 1 1 10 17 4  o 88.201  0.6607 77.600  1.1607  75.554  1.5635  80.112  1.7324  86.910  0.8995 89.492  0.9679 -2.581505      1.321360  
1 1 1 10 17 5  o 59.845  0.8109 36.497  0.8698  37.376  1.0303  34.317  1.6228  61.128  0.8427 58.562  1.3856 2.566292       1.621703  
1 1 1 10 17 6  o 179.015 1.0918 321.369 3.7928  323.417 4.8212  318.043 6.1435  179.783 1.3408 178.247 1.7233 1.535522       2.183504  
1 1 1 10 17 7  o 89.557  0.8575 80.111  1.3790  79.939  1.6242  80.555  2.6101  89.396  0.9084 89.719  1.4546 -0.3232040     1.714953  
1 1 1 10 17 8  o 130.331 1.0564 168.923 2.5114  167.399 2.9844  172.622 4.6485  129.351 1.1536 131.310 1.7700 -1.958984      2.112776  
1 1 1 10 17 9  o 170.657 1.2105 296.514 3.8148  304.909 4.6204  278.536 6.7614  174.556 1.3235 166.758 2.0273 7.797943       2.421074  
1 1 1 10 17 10 o 49.738  0.6014 24.669  0.5959  27.943  0.8676  21.745  0.8199  52.853  0.8207 46.623  0.8793 6.230118       1.202836  
1 1 1 10 17 11 o 45.684  0.5914 20.681  0.5251  20.074  0.6636  21.698  0.8589  44.797  0.7406 46.571  0.9222 -1.773872      1.182770  
1 1 1 10 17 12 o 49.506  0.6673 24.521  0.6607  24.465  0.9353  24.577  0.9335  49.450  0.9457 49.563  0.9417 -0.1131325     1.334603  
1 1 1 10 17 13 o 71.757  0.6333 51.283  0.8777  50.637  1.1024  52.401  1.4504  71.147  0.7747 72.368  1.0021 -1.220680      1.266670  
1 1 1 10 17 14 o 74.814  0.8974 52.662  1.2279  48.262  1.4403  64.369  2.3491  69.448  1.0370 80.179  1.4649 -10.73096      1.794798  
1 1 1 10 17 15 o 141.806 0.9221 201.299 2.5311  201.274 3.1995  201.340 4.1376  141.814 1.1281 141.799 1.4590 0.1525879E-01  1.844229  
1 1 1 10 17 16 o 52.228  0.6439 27.151  0.6542  26.701  0.8302  27.889  1.0627  51.662  0.8035 52.793  1.0064 -1.131104      1.287852  
1 1 1 10 17 17 o 54.690  0.6530 29.861  0.6944  29.649  0.8825  30.207  1.1253  54.438  0.8106 54.941  1.0241 -0.5028229     1.306059  
1 1 1 10 17 18 o 44.703  0.7742 20.159  0.6472  20.451  0.7893  19.559  1.1304  45.209  0.8730 44.198  1.2787 1.011581       1.548327  
1 1 1 10 17 19 o 56.954  0.7705 32.708  0.8428  33.353  1.0593  31.594  1.3911  57.733  0.9174 56.175  1.2382 1.557995       1.541011  
1 1 1 10 17 20 o 72.754  0.7210 52.842  1.0369  52.131  1.3618  53.824  1.5994  72.177  0.9434 73.331  1.0905 -1.154335      1.441935  
1 1 1 10 17 21 o 36.308  0.9310 13.422  0.6438  13.967  0.8060  12.462  1.0702  37.352  1.0789 35.264  1.5174 2.088112       1.861918  
1 1 1 10 17 22 o 52.398  0.8538 27.760  0.8790  29.107  1.1572  25.924  1.3515  53.922  1.0730 50.874  1.3283 3.048031       1.707524  
1 1 1 10 17 23 o 61.829  0.9113 38.376  1.1155  38.841  1.4813  37.767  1.6956  62.271  1.1894 61.387  1.3811 0.8847618      1.822627  
1 1 1 10 17 24 o 40.152  0.7970 16.146  0.6399  16.033  0.9100  16.256  0.9001  40.012  1.1371 40.291  1.1170 -0.2788200     1.593978  
1 1 1 10 17 25 o 56.069  0.7212 31.487  0.8085  31.374  1.1539  31.595  1.1333  55.969  1.0309 56.168  1.0088 -0.1988258     1.442352  
1 1 1 10 17 26 o 47.536  0.7694 22.642  0.7314  22.471  1.0400  22.809  1.0289  47.358  1.0980 47.714  1.0782 -0.3561821     1.538886  
1 1 1 10 17 27 o 39.845  0.8546 15.837  0.6792  17.395  1.0019  14.512  0.9239  41.650  1.2028 38.041  1.2144 3.609024       1.709228  
1 1 1 10 17 28 o 80.777  0.8064 65.143  1.2766  66.832  2.0295  64.037  1.6422  81.619  1.2433 79.935  1.0272 1.684036       1.612709  
1 1 1 10 17 29 o 37.425  1.0478 14.063  0.7832  15.141  1.1333  13.078  1.0835  38.798  1.4605 36.052  1.5028 2.746132       2.095553  
1 1 1 10 17 30 f 10.880  2.2293 1.1978  0.5363  1.7751  0.7884  0.7006  0.7317  12.861  3.0973 8.8989  3.2072 3.962296       4.458612  
1 1 1 10 17 31 o 27.802  1.0861 7.8001  0.6024  7.8995  0.8868  7.7149  0.8207  27.957  1.5861 27.647  1.4843 0.3103714      2.172295  
1 1 1 10 17 32 o 9.1140  2.2690 0.7431  0.4987  1.0139  0.8343  0.5926  0.6220  10.070  3.4436 8.1580  2.9554 1.911898       4.537961  
1 1 1 10 17 33 o 32.921  0.9486 10.783  0.6006  11.701  1.0147  10.288  0.7452  33.928  1.4954 31.915  1.1674 2.012915       1.897133  
1 1 1 10 17 34 f 20.444  1.3705 4.2311  0.5412  4.6288  0.9055  4.0101  0.6750  21.106  2.1452 19.782  1.7061 1.324129       2.740900  
1 1 1 10 17 35 o 30.788  1.0085 9.5195  0.5999  10.232  1.0003  9.1196  0.7497  31.605  1.5825 29.972  1.2506 1.633013       2.016993  
1 1 1 10 17 36 o 15.858  1.7212 2.6193  0.5320  3.0951  0.8787  2.3439  0.6684  16.878  2.6030 14.837  2.2526 2.041253       3.442391  
1 1 1 10 17 37 o 12.799  2.1359 1.8653  0.5238  2.2378  0.8700  1.6536  0.6560  13.654  3.2321 11.944  2.7932 1.709856       4.271843  
1 1 1 10 17 38 f 20.956  1.4057 4.5976  0.5736  5.2821  0.9466  4.2005  0.7210  22.032  2.1482 19.880  1.8134 2.151979       2.811301  
1 1 1 10 17 39 o 10.410  2.6871 1.4711  0.7461  0.6429  1.5459  1.7226  0.8519  9.2963  4.1303 11.524  3.4383 -2.227950      5.374119  
1 1 1 10 17 40 o 12.779  2.1870 2.1492  0.5443  1.8474  0.9127  2.3158  0.6781  11.539  3.5827 14.019  2.5092 -2.480341      4.374015  
1 1 1 10 17 41 o 12.872  2.4140 2.3410  0.6347  2.1511  0.9172  2.5156  0.8793  12.159  3.5512 13.585  3.2707 -1.425907      4.827928  
1 1 1 10 17 42 o 20.238  1.6190 4.6660  0.6380  6.4352  1.0257  3.5497  0.8148  23.355  2.1959 17.120  2.3795 6.235220       3.237910  
1 1 1 10 18 0  o 119.718 1.0782 143.388 2.5811  143.388 2.5811  143.388 2.5811  119.718 1.0782 119.718 1.0782 0.000000       0.000000  
1 1 1 10 18 1  o 72.850  0.7144 53.090  1.0407  53.070  1.4859  53.109  1.4581  72.836  1.0200 72.863  1.0006 -0.2704620E-01 1.428872  
1 1 1 10 18 2  o 162.981 1.0642 265.976 3.4312  266.772 4.5341  264.909 5.2487  163.276 1.3885 162.686 1.6132 0.5905609      2.128421  
1 1 1 10 18 3  f 69.027  0.6452 47.053  0.8400  49.472  1.4715  45.884  1.0232  70.323  1.0462 67.731  0.7553 2.592194       1.290391  
1 1 1 10 18 4  o 25.964  0.7198 6.5852  0.3655  6.0445  0.4628  7.4813  0.5958  24.582  0.9413 27.346  1.0893 -2.764364      1.439652  
1 1 1 10 18 5  o 54.260  0.5664 29.366  0.5938  29.134  0.7472  29.764  0.9782  53.971  0.6922 54.548  0.8967 -0.5777550     1.132781  
1 1 1 10 18 6  f 98.833  0.7025 97.930  1.3438  98.566  1.7012  96.874  2.1913  99.266  0.8569 98.400  1.1135 0.8656769      1.405049  
1 1 1 10 18 7  o 122.447 0.8127 150.337 1.9262  151.293 2.4386  148.751 3.1408  122.975 0.9915 121.920 1.2880 1.055176       1.625474  
1 1 1 10 18 8  o 72.947  0.6067 53.580  0.8644  54.936  1.1166  51.552  1.3655  74.109  0.7534 71.785  0.9511 2.324066       1.213325  
1 1 1 10 18 9  o 58.714  0.6187 35.228  0.6994  37.577  0.8943  31.529  1.1222  61.292  0.7296 56.136  0.9995 5.155540       1.237484  
1 1 1 10 18 10 o 14.831  1.2538 2.3462  0.3479  2.7992  0.4507  1.6784  0.5473  16.722  1.3476 12.939  2.1148 3.783172       2.507653  
1 1 1 10 18 11 o 92.181  0.7745 85.027  1.4277  84.676  2.0050  85.388  2.0336  91.989  1.0898 92.374  1.1007 -0.3851929     1.548967  
1 1 1 10 18 12 o 63.687  0.6803 40.470  0.8648  42.295  1.2727  38.905  1.1786  65.016  0.9787 62.358  0.9451 2.658642       1.360535  
1 1 1 10 18 13 o 47.797  0.8352 23.700  0.6641  24.418  0.7593  21.364  1.3701  49.405  0.7685 46.189  1.4832 3.216129       1.670421  
1 1 1 10 18 14 o 73.369  0.6489 53.712  0.9200  53.294  1.1577  54.427  1.5154  72.988  0.7931 73.750  1.0274 -0.7615433     1.297885  
1 1 1 10 18 15 o 53.064  0.6470 28.039  0.6658  27.639  0.8412  28.711  1.0894  52.562  0.8002 53.565  1.0169 -1.003418      1.294029  
1 1 1 10 18 16 o 75.538  0.6707 57.030  0.9823  56.822  1.2436  57.375  1.6017  75.361  0.8251 75.716  1.0577 -0.3540955     1.341426  
1 1 1 10 18 17 o 36.600  0.8677 13.183  0.6097  12.632  0.7550  14.215  1.0338  35.525  1.0626 37.675  1.3719 -2.149605      1.735309  
1 1 1 10 18 18 o 42.370  0.8251 17.281  0.6684  15.790  0.8173  20.292  1.1617  39.721  1.0288 45.018  1.2902 -5.297394      1.650158  
1 1 1 10 18 19 o 42.997  0.8917 18.365  0.7577  19.425  1.1788  17.620  0.9890  44.042  1.3383 41.953  1.1787 2.089314       1.783374  
1 1 1 10 18 20 f 28.628  1.1089 8.3657  0.6191  9.0353  0.8114  7.4327  0.9577  30.033  1.3508 27.224  1.7589 2.809517       2.217765  
1 1 1 10 18 21 o 40.554  1.0520 16.463  0.8533  16.463  0.8533  ?       ?       40.554  1.0520 ?       ?      ?              ?         
1 1 1 10 18 22 o 19.267  1.5460 3.7413  0.5943  3.9818  0.8332  3.4922  0.8480  19.903  2.0932 18.631  2.2759 1.272333       3.092079  
1 1 1 10 18 23 o 17.699  2.0551 3.1600  0.6816  3.0306  0.8465  3.3985  1.1495  17.351  2.4395 18.047  3.3080 -0.6964302     4.110221  
1 1 1 10 18 24 o 24.282  1.2260 6.0889  0.5740  6.7002  0.7442  5.1911  0.9019  25.846  1.4397 22.719  1.9849 3.126926       2.452039  
1 1 1 10 18 25 o 33.211  0.9790 10.835  0.6342  10.099  0.8008  12.073  1.0386  31.739  1.2616 34.684  1.4973 -2.945158      1.957904  
1 1 1 10 18 26 o 23.933  1.2816 5.8621  0.5935  6.2008  0.7626  5.3417  0.9452  24.846  1.5346 23.020  2.0530 1.825640       2.563163  
1 1 1 10 18 27 o 39.299  0.9117 15.627  0.7002  16.154  0.9077  14.853  1.1004  40.139  1.1306 38.458  1.4306 1.680267       1.823462  
1 1 1 10 18 28 o 12.724  2.3438 1.7331  0.6386  0.9261  0.9208  2.4810  0.8864  10.122  3.6028 15.326  2.9989 -5.203588      4.687620  
1 1 1 10 18 29 o 27.750  1.1875 7.8090  0.6537  8.1013  0.8808  7.4507  0.9754  28.349  1.5536 27.150  1.7963 1.198606       2.374930  
1 1 1 10 18 30 o 13.817  1.9920 2.0316  0.5319  2.2226  0.7720  1.8589  0.7339  14.463  2.7676 13.172  2.8658 1.290880       3.984016  
1 1 1 10 18 31 o 58.701  0.7459 34.610  0.8746  35.270  1.2740  34.021  1.2028  59.224  1.0756 58.178  1.0337 1.045746       1.491790  
1 1 1 10 18 32 o 19.356  1.4273 3.9005  0.5444  3.2673  0.7885  4.4775  0.7527  17.781  2.2172 20.932  1.7980 -3.150181      2.854560  
1 1 1 10 18 33 o 20.302  1.3624 4.2815  0.5305  4.1151  0.8744  4.3784  0.6673  19.898  2.1973 20.707  1.6114 -0.8088894     2.724862  
1 1 1 10 18 34 o 18.704  1.4697 3.4223  0.5329  4.6902  0.8940  2.7237  0.6637  21.220  2.1066 16.188  2.0499 5.032045       2.939408  
1 1 1 10 18 35 o 16.041  1.7475 2.8219  0.5206  2.6232  0.8537  2.9396  0.6569  15.295  2.8961 16.786  1.9566 -1.490424      3.495074  
1 1 1 10 18 36 o 5.8022  1.8820 -0.3494 0.5013  -0.8983 0.8304  -0.0347 0.6288  5.5370  2.6505 6.0674  2.6725 -0.5304651     3.763991  
1 1 1 10 18 37 o 37.321  0.9784 14.194  0.7224  15.691  1.1253  13.144  0.9422  38.919  1.4456 35.724  1.3187 3.194828       1.956767  
1 1 1 10 18 38 o 10.058  2.4939 1.2628  0.6085  1.1447  1.0622  1.3205  0.7424  9.7955  3.7951 10.320  3.2366 -0.5248604     4.987847  
1 1 1 10 18 39 o 9.2962  2.6977 0.9568  0.6697  1.5191  1.5648  0.8307  0.7409  10.215  4.3523 8.3768  3.1888 1.838645       5.395499  
1 1 1 10 18 40 o 7.3494  2.1992 0.4445  0.5695  0.1395  0.8665  0.6765  0.7557  6.8668  3.0700 7.8320  3.1497 -0.9652319     4.398363  
1 1 1 10 18 41 o 7.1264  2.1749 0.4115  0.5789  0.0688  0.8980  0.6553  0.7572  6.6622  3.0357 7.5906  3.1152 -0.9284368     4.349724  
1 1 1 10 19 0  o 113.868 1.0494 129.725 2.3893  129.725 2.3893  129.725 2.3893  113.868 1.0494 113.868 1.0494 0.000000       0.000000  
1 1 1 10 19 1  o 61.953  0.7029 38.401  0.8708  37.912  1.2328  38.887  1.2303  61.559  1.0013 62.346  0.9866 -0.7868843     1.405746  
1 1 1 10 19 2  o 181.732 1.1680 331.128 4.2101  334.325 5.6194  327.038 6.3563  182.749 1.5375 180.717 1.7587 2.032059       2.335949  
1 1 1 10 19 3  o 24.574  0.8036 5.9993  0.3829  5.8713  0.4827  6.2164  0.6286  24.225  0.9964 24.924  1.2611 -0.6983604     1.607225  
1 1 1 10 19 4  o 38.514  0.6602 14.891  0.5053  15.346  0.6834  14.341  0.7504  39.167  0.8724 37.861  0.9911 1.306343       1.320322  
1 1 1 10 19 5  o 97.965  0.7127 95.792  1.3340  95.257  1.6551  96.786  2.2537  97.582  0.8480 98.347  1.1458 -0.7654419     1.425467  
1 1 1 10 19 6  o 153.135 1.0203 234.116 3.0783  231.089 4.0093  238.464 4.8045  151.946 1.3193 154.324 1.5566 -2.377792      2.040508  
1 1 1 10 19 7  o 117.567 0.7998 137.990 1.8059  137.151 2.2549  139.491 3.0157  117.082 0.9630 118.053 1.2772 -0.9714508     1.599577  
1 1 1 10 19 8  o 110.861 0.7724 122.736 1.6460  122.089 2.0582  123.884 2.7418  110.466 0.9316 111.255 1.2322 -0.7888184     1.544726  
1 1 1 10 19 9  o 61.770  0.6023 38.203  0.7209  38.296  0.9132  38.047  1.1743  61.874  0.7379 61.666  0.9521 0.2078247      1.204599  
1 1 1 10 19 10 o 52.571  0.8258 27.655  0.7544  27.651  0.8725  27.669  1.5013  52.573  0.8298 52.569  1.4279 0.4066467E-02  1.651535  
1 1 1 10 19 11 o 90.419  0.7791 81.815  1.4089  82.217  2.0029  81.422  1.9821  90.638  1.1049 90.200  1.0987 0.4384003      1.558205  
1 1 1 10 19 12 o 40.796  0.6550 16.809  0.5217  17.431  0.6757  15.891  0.8209  41.741  0.8094 39.850  1.0299 1.891033       1.309917  
1 1 1 10 19 13 o 34.111  0.7347 11.760  0.4879  12.189  0.6286  11.111  0.7738  34.904  0.9005 33.319  1.1612 1.585155       1.469458  
1 1 1 10 19 14 o 69.389  0.6491 47.805  0.8669  46.845  1.0818  49.527  1.4490  68.428  0.7905 70.349  1.0298 -1.920677      1.298228  
1 1 1 10 19 15 f 61.575  0.7198 37.763  0.8198  37.469  0.9850  38.425  1.4790  61.196  0.8048 61.954  1.1937 -0.7574577     1.439601  
1 1 1 10 19 16 o 61.459  0.7562 37.534  0.8866  36.919  1.0952  38.704  1.5102  60.741  0.9015 62.177  1.2144 -1.435326      1.512459  
1 1 1 10 19 17 o 85.886  0.8603 73.563  1.4367  72.653  1.8236  75.052  2.3327  85.200  1.0702 86.573  1.3472 -1.373436      1.720569  
1 1 1 10 19 18 o 14.258  1.8722 1.9758  0.5124  1.5747  0.6463  2.6545  0.8408  12.270  2.7064 16.247  2.5877 -3.976348      3.744484  
1 1 1 10 19 19 o 26.358  1.1255 6.5738  0.5693  5.6850  0.6958  8.3726  0.9899  23.820  1.4606 28.896  1.7128 -5.076439      2.251039  
1 1 1 10 19 20 o 48.863  0.7452 23.937  0.7077  24.053  0.9014  23.750  1.1427  49.023  0.9193 48.702  1.1732 0.3216782      1.490484  
1 1 1 10 19 21 o 48.801  0.7494 23.957  0.7153  24.392  0.9242  23.308  1.1294  49.362  0.9362 48.239  1.1706 1.122967       1.498895  
1 1 1 10 19 22 o 14.178  2.4023 2.1642  0.6542  2.3220  0.8123  1.8728  1.1037  14.931  2.8231 13.425  3.8876 1.505473       4.804528  
1 1 1 10 19 23 o 27.265  1.3887 7.1978  0.7266  6.5592  0.8925  8.4536  1.2516  25.554  1.7462 28.976  2.1598 -3.422110      2.777394  
1 1 1 10 19 24 o 73.732  0.7443 54.032  1.0619  52.812  1.3346  56.137  1.7530  72.623  0.9189 74.842  1.1711 -2.219330      1.488569  
1 1 1 10 19 25 o 82.287  0.7626 67.645  1.2200  66.954  1.5489  68.774  1.9800  81.756  0.9473 82.818  1.1954 -1.062347      1.525214  
1 1 1 10 19 26 o 31.133  1.0503 9.7023  0.6398  9.5730  0.8210  9.9022  1.0209  30.884  1.3292 31.382  1.6265 -0.4981194     2.100507  
1 1 1 10 19 27 o 26.878  1.1861 7.5005  0.6154  8.4223  0.8059  6.2111  0.9531  28.950  1.3918 24.806  1.9210 4.143961       2.372216  
1 1 1 10 19 28 o 23.012  1.4632 5.3649  0.6722  5.8276  0.9654  4.9295  0.9365  23.983  2.0127 22.041  2.1244 1.941679       2.926415  
1 1 1 10 19 29 o 67.049  0.7771 45.141  1.0175  45.031  1.3046  45.313  1.6259  66.979  0.9739 67.120  1.2112 -0.1410980     1.554170  
1 1 1 10 19 30 o 24.327  1.2683 6.1855  0.5979  7.1153  0.7968  4.9873  0.9045  26.536  1.5013 22.119  2.0447 4.417471       2.536663  
1 1 1 10 19 31 o 28.685  1.1240 8.4764  0.6309  9.0336  0.8291  7.7096  0.9726  29.875  1.3876 27.496  1.7686 2.379032       2.247985  
1 1 1 10 19 32 o 14.766  2.0078 2.4099  0.5679  2.6424  0.7439  2.0850  0.8793  15.912  2.3375 13.620  3.2652 2.291443       4.015649  
1 1 1 10 19 33 f 37.512  1.0541 14.643  0.7453  15.289  0.9248  13.447  1.2589  38.851  1.1902 36.174  1.7400 2.677361       2.108144  
1 1 1 10 19 34 o 22.516  1.5626 5.7908  0.6375  3.6922  1.0036  7.2104  0.8254  18.515  2.7101 26.517  1.5564 -8.002447      3.125228  
1 1 1 10 19 35 o 5.9545  1.9130 -0.3018 0.5063  -0.6162 0.7447  -0.0315 0.6904  5.5494  2.6064 6.3596  2.8008 -0.8101330     3.825931  
1 1 1 10 19 36 o 15.572  1.8311 2.7059  0.5386  3.7824  0.7970  1.8012  0.7306  18.788  2.1210 12.357  2.9854 6.430692       3.662174  
1 1 1 10 19 37 o 6.9829  2.1350 -0.0070 0.5683  -0.5288 0.7605  0.6532  0.8554  5.6498  2.6499 8.3160  3.3483 -2.666282      4.270031  
1 1 1 10 19 38 o 33.673  1.1627 12.026  0.7823  12.624  1.1360  11.487  1.0789  34.463  1.6482 32.884  1.6404 1.579182       2.325415  
1 1 1 10 19 39 o 7.0948  2.2793 -0.4982 0.7265  -1.4624 0.9393  0.9378  1.1463  5.1907  2.5566 8.9988  3.7743 -3.808128      4.558659  
1 1 1 10 19 40 o 6.0623  2.0332 -0.4994 0.6689  -0.1626 0.8564  -1.0264 1.0712  6.2525  2.8930 5.8720  2.8578 0.3804984      4.066465  
1 1 1 10 20 0  o 56.224  1.0054 31.650  1.1298  31.650  1.1298  31.650  1.1298  56.224  1.0054 56.224  1.0054 0.000000       0.000000  
1 1 1 10 20 1  o 191.991 1.2285 370.028 4.6883  376.939 6.3237  361.593 6.9862  194.005 1.6298 189.977 1.8387 4.028427       2.457027  
1 1 1 10 20 2  o 108.797 0.7549 119.361 1.6012  122.784 2.0634  114.182 2.5385  110.781 0.9313 106.813 1.1883 3.967369       1.509748  
1 1 1 10 20 3  o 44.858  0.6145 20.116  0.5297  20.077  0.6624  20.185  0.8820  44.800  0.7393 44.915  0.9819 -0.1150475     1.229083  
1 1 1 10 20 4  o 81.953  0.6526 67.207  1.0270  67.237  1.2840  67.155  1.7110  81.984  0.7831 81.923  1.0443 0.6091309E-01  1.305282  
1 1 1 10 20 5  o 55.544  0.6583 30.861  0.7310  32.048  1.0409  29.707  1.0268  56.597  0.9196 54.490  0.9422 2.106495       1.316571  
1 1 1 10 20 6  o 28.693  0.7302 8.0606  0.4080  7.5141  0.5136  8.9953  0.6717  27.405  0.9370 29.981  1.1201 -2.576275      1.460362  
1 1 1 10 20 7  o 61.127  0.6347 37.460  0.7740  40.197  1.0896  34.672  1.0997  63.387  0.8595 58.867  0.9341 4.519501       1.269338  
1 1 1 10 20 8  o 126.514 0.8496 159.356 2.0542  157.374 2.5455  163.056 3.4782  125.408 1.0149 127.619 1.3627 -2.210770      1.699139  
1 1 1 10 20 9  o 36.693  0.6755 13.325  0.4768  12.953  0.5937  14.001  0.8002  35.983  0.8250 37.404  1.0697 -1.421333      1.350927  
1 1 1 10 20 10 o 91.819  0.7873 84.363  1.4456  83.682  2.0279  85.066  2.0614  91.442  1.1088 92.195  1.1179 -0.7529449     1.574571  
1 1 1 10 20 11 o 108.355 0.9646 116.978 1.8985  116.193 2.2508  118.913 3.5344  107.755 1.0444 108.955 1.6220 -1.200165      1.929114  
1 1 1 10 20 12 o 60.414  0.6360 36.534  0.7460  36.581  0.9476  36.459  1.2097  60.469  0.7835 60.360  1.0021 0.1092377      1.272031  
1 1 1 10 20 13 o 32.087  0.9371 10.358  0.5957  10.692  0.7974  9.9347  0.8962  32.680  1.2200 31.495  1.4228 1.185518       1.874216  
1 1 1 10 20 14 o 32.815  0.9029 10.993  0.5679  11.591  0.7192  10.002  0.9254  34.031  1.0567 31.599  1.4643 2.431606       1.805766  
1 1 1 10 20 15 o 59.275  0.8751 35.067  1.0345  33.828  1.4015  36.551  1.5334  58.130  1.2055 60.420  1.2690 -2.290440      1.750298  
1 1 1 10 20 16 o 71.269  0.8142 51.015  1.1423  51.839  1.4960  49.862  1.7692  71.968  1.0393 70.569  1.2535 1.399582       1.628345  
1 1 1 10 20 17 o 18.806  1.5156 3.6718  0.5300  3.9119  0.6529  3.2080  0.9075  19.754  1.6526 17.858  2.5410 1.896059       3.031128  
1 1 1 10 20 18 f 21.521  1.3168 4.5566  0.5313  4.3980  0.6420  4.9012  0.9465  20.949  1.5322 22.092  2.1421 -1.143450      2.633678  
1 1 1 10 20 19 o 77.858  0.7119 60.886  1.0805  61.612  1.3858  59.761  1.7257  78.461  0.8831 77.254  1.1169 1.206772       1.423837  
1 1 1 10 20 20 o 50.119  0.7434 25.034  0.7255  24.648  0.9226  25.660  1.1746  49.622  0.9296 50.617  1.1603 -0.9946251     1.486745  
1 1 1 10 20 21 o 8.1044  2.1346 0.1970  0.4989  -0.3419 0.6331  1.0804  0.8104  5.7329  2.5909 10.476  3.3932 -4.743190      4.269215  
1 1 1 10 20 22 o 69.827  0.9275 49.178  1.2167  49.756  1.4895  48.020  2.1092  70.478  1.0567 69.175  1.5246 1.303238       1.854957  
1 1 1 10 20 23 o 19.967  1.7617 4.1972  0.6210  4.4151  0.7353  3.6553  1.1596  20.959  1.7540 18.974  3.0558 1.985037       3.523433  
1 1 1 10 20 24 o 46.081  0.8172 21.264  0.7340  21.181  0.9375  21.397  1.1801  45.977  1.0195 46.184  1.2776 -0.2072601     1.634485  
1 1 1 10 20 25 f 71.718  0.7533 51.786  1.0545  52.648  1.3572  50.475  1.6750  72.493  0.9361 70.944  1.1805 1.549614       1.506587  
1 1 1 10 20 26 o 41.902  0.8641 17.780  0.7091  18.455  0.9240  16.812  1.1059  42.897  1.0770 40.908  1.3517 1.988918       1.728265  
1 1 1 10 20 27 f 53.344  0.8347 28.646  0.8877  29.504  1.2187  27.678  1.2955  54.207  1.1241 52.480  1.2343 1.726353       1.669469  
1 1 1 10 20 28 o 9.0910  2.4106 0.6727  0.5942  0.7487  0.8358  0.5949  0.8450  9.3053  3.4204 8.8767  3.3977 0.4285879      4.821213  
1 1 1 10 20 29 o 34.852  0.9567 12.299  0.6518  12.497  0.8414  12.000  1.0306  35.237  1.1939 34.466  1.4952 0.7713051      1.913344  
1 1 1 10 20 30 o 42.282  0.8857 17.976  0.7332  17.703  0.9419  18.395  1.1681  41.916  1.1236 42.649  1.3694 -0.7331276     1.771352  
1 1 1 10 20 31 o 59.316  0.7995 35.327  0.9258  34.588  1.1814  36.504  1.4904  58.578  1.0084 60.055  1.2409 -1.477333      1.598945  
1 1 1 10 20 32 o 24.396  1.2890 6.2551  0.6107  6.8030  0.7984  5.4824  0.9481  25.809  1.5466 22.983  2.0626 2.826061       2.578077  
1 1 1 10 20 33 o 28.278  1.1294 8.2168  0.6290  8.2931  0.8239  8.1101  0.9740  28.500  1.4454 28.056  1.7359 0.4436188      2.258850  
1 1 1 10 20 34 o 18.155  1.4864 3.4933  0.5378  3.5037  0.7944  3.4845  0.7306  18.136  2.1902 18.174  2.0099 -0.3827286E-01 2.972703  
1 1 1 10 20 35 f 10.235  2.2250 1.2291  0.5301  0.7117  0.7633  1.7111  0.7367  8.4638  3.2323 12.007  3.0586 -3.543241      4.450095  
1 1 1 10 20 36 o 8.4362  2.2571 0.7209  0.5373  1.0810  0.7734  0.3849  0.7471  9.4790  3.3089 7.3934  3.0706 2.085645       4.514138  
1 1 1 10 20 37 o 7.8039  2.2845 0.4353  0.6046  -0.0014 0.8637  0.8546  0.8465  6.8553  3.0650 8.7524  3.3885 -1.897017      4.569098  
1 1 1 10 20 38 o 6.6318  2.1072 -0.0905 0.5838  -0.4617 0.7653  0.4264  0.9031  5.6397  2.6476 7.6239  3.2790 -1.984201      4.214453  
1 1 1 10 20 39 o 8.6164  2.4611 0.8188  0.8058  1.6731  0.9444  -1.4683 1.5453  10.548  3.6590 6.6844  3.2925 3.864126       4.922229  
1 1 1 10 20 40 o 9.7030  2.1679 1.2419  0.5554  0.3116  0.7714  2.2434  0.8003  6.7376  2.9640 12.668  3.1646 -5.930796      4.335871  
1 1 1 10 21 0  f 70.274  0.8850 49.420  1.2434  49.420  1.2434  49.420  1.2434  70.274  0.8850 70.274  0.8850 0.000000       0.000000  
1 1 1 10 21 1  o 66.726  0.6644 44.411  0.8690  43.873  1.1194  45.227  1.3787  66.222  0.8452 67.230  1.0254 -1.007378      1.328800  
1 1 1 10 21 2  o 80.654  0.6812 65.428  1.0780  66.926  1.4040  63.276  1.6826  81.789  0.8583 79.519  1.0580 2.270760       1.362368  
1 1 1 10 21 3  o 65.293  0.6244 42.831  0.7820  43.292  0.9790  42.019  1.2998  65.785  0.7441 64.802  1.0029 0.9832535      1.248801  
1 1 1 10 21 4  o 132.727 0.8746 176.281 2.2351  176.139 2.8036  176.530 3.7023  132.671 1.0566 132.783 1.3941 -0.1122131     1.749298  
1 1 1 10 21 5  o 52.860  0.6125 27.830  0.6203  27.527  0.7711  28.387  1.0440  52.457  0.7350 53.264  0.9800 -0.8067169     1.225017  
1 1 1 10 21 6  o 16.583  1.2127 2.9041  0.3782  3.3353  0.4843  2.2299  0.6056  18.252  1.3268 14.913  2.0304 3.338986       2.425436  
1 1 1 10 21 7  o 47.736  0.6778 21.954  0.5899  20.837  0.6943  24.854  1.1184  45.639  0.7606 49.834  1.1222 -4.194805      1.355655  
1 1 1 10 21 8  o 107.571 0.7608 116.266 1.5903  117.807 2.0296  113.814 2.5597  108.509 0.9352 106.634 1.2002 1.874512       1.521545  
1 1 1 10 21 9  o 26.431  1.2874 7.1627  0.6036  7.3621  0.7113  6.6499  1.1408  27.117  1.3115 25.744  2.2157 1.373011       2.574745  
1 1 1 10 21 10 o 103.883 0.9372 107.618 1.9069  105.929 2.4503  110.211 3.0366  102.867 1.1910 104.899 1.4474 -2.032143      1.874415  
1 1 1 10 21 11 o 93.569  0.8230 88.124  1.4714  89.299  1.8347  86.007  2.4632  94.463  0.9711 92.675  1.3290 1.787735       1.645979  
1 1 1 10 21 12 o 44.461  0.8041 20.029  0.6964  20.953  0.9009  18.657  1.0978  45.757  0.9845 43.166  1.2716 2.590416       1.608116  
1 1 1 10 21 13 o 161.333 1.5443 262.337 4.4243  263.657 5.1860  258.806 8.4803  162.217 1.5985 160.448 2.6427 1.769424       3.088525  
1 1 1 10 21 14 o 36.502  1.0003 13.047  0.7206  10.576  0.9478  16.434  1.1095  32.493  1.4584 40.510  1.3694 -8.016300      2.000541  
1 1 1 10 21 15 o 187.146 1.3640 352.526 4.8500  355.037 5.9994  347.790 8.2395  188.210 1.5938 186.083 2.2139 2.127106       2.727955  
1 1 1 10 21 16 o 72.876  0.9763 53.156  1.4229  53.156  1.4229  ?       ?       72.876  0.9763 ?       ?      ?              ?         
1 1 1 10 21 17 o 101.894 0.7818 103.928 1.5418  103.877 1.9486  104.014 2.5212  101.876 0.9564 101.913 1.2369 -0.3710175E-01 1.563551  
1 1 1 10 21 18 o 65.443  0.7079 42.779  0.8985  42.473  1.1371  43.287  1.4658  65.142  0.8728 65.745  1.1148 -0.6031876     1.415789  
1 1 1 10 21 19 o 50.844  0.9224 26.501  0.8225  27.188  0.9626  24.643  1.5833  52.117  0.9235 49.571  1.5970 2.545349       1.844759  
1 1 1 10 21 20 o 53.785  0.7440 29.293  0.7797  30.523  1.0077  27.459  1.2308  55.217  0.9124 52.353  1.1755 2.863701       1.488067  
1 1 1 10 21 21 o 68.585  0.7783 47.225  1.0642  48.576  1.4612  45.700  1.5530  69.637  1.0492 67.533  1.1498 2.104111       1.556543  
1 1 1 10 21 22 o 33.869  1.2168 11.666  0.7779  11.961  0.9604  11.104  1.3265  34.528  1.3907 33.210  1.9971 1.317799       2.433644  
1 1 1 10 21 23 o 9.2831  2.3028 0.7873  0.5223  0.8616  0.6631  0.6659  0.8478  9.3698  3.0699 9.1964  3.4333 0.1734552      4.605656  
1 1 1 10 21 24 o 38.407  0.8909 14.767  0.6673  14.651  0.8523  14.950  1.0728  38.227  1.1147 38.587  1.3901 -0.3600731     1.781871  
1 1 1 10 21 25 f 55.201  0.7780 30.397  0.8347  29.858  1.0576  31.286  1.3592  54.576  0.9690 55.825  1.2174 -1.249805      1.555936  
1 1 1 10 21 26 o 9.9695  2.3092 1.0061  0.5326  1.1555  0.6817  0.7721  0.8531  10.482  3.0618 9.4570  3.4576 1.025111       4.618382  
1 1 1 10 21 27 o 28.977  1.1980 8.4833  0.6901  9.7824  0.9977  7.2914  0.9557  31.119  1.6030 26.835  1.7807 4.284136       2.395910  
1 1 1 10 21 28 o 12.724  2.1707 1.7066  0.5417  1.4375  0.7053  2.0938  0.8458  11.539  3.0207 13.908  3.1181 -2.368843      4.341315  
1 1 1 10 21 29 o 26.290  1.1511 6.8537  0.5923  6.2677  0.7511  7.8170  0.9631  24.868  1.5102 27.712  1.7376 -2.844149      2.302184  
1 1 1 10 21 30 o 26.393  1.1702 7.2061  0.6024  7.5890  0.7837  6.6532  0.9417  27.330  1.4338 25.456  1.8497 1.873592       2.340312  
1 1 1 10 21 31 o 51.335  0.8267 26.751  0.8313  27.094  1.0765  26.245  1.3083  51.807  1.0389 50.863  1.2861 0.9447060      1.653334  
1 1 1 10 21 32 o 22.985  1.3226 5.5568  0.5925  5.9763  0.7764  4.9718  0.9169  24.141  1.6081 21.828  2.1003 2.312710       2.645270  
1 1 1 10 21 33 o 30.109  1.0855 9.3585  0.6385  9.4315  0.8221  9.2475  1.0135  30.356  1.3542 29.863  1.6969 0.4925442      2.170980  
1 1 1 10 21 34 o 14.560  2.0130 2.4966  0.5578  2.7919  0.7246  2.0673  0.8738  16.078  2.2534 13.042  3.3362 3.036489       4.025932  
1 1 1 10 21 35 o 11.828  2.1246 1.6990  0.5319  2.3938  0.7565  1.0196  0.7481  14.356  2.7332 9.3000  3.2536 5.055527       4.249293  
1 1 1 10 21 36 o 10.637  2.3931 1.3899  0.6108  2.0509  0.8769  0.7670  0.8512  12.697  3.3887 8.5773  3.3799 4.120120       4.786143  
1 1 1 10 21 37 o 7.9489  2.2833 0.4148  0.6175  -0.3312 0.8365  1.3079  0.9153  6.0858  2.8324 9.8121  3.5820 -3.726214      4.566561  
1 1 1 10 21 38 o 6.6663  2.1900 -0.1912 0.6916  -0.3114 0.9050  -0.0225 1.0722  6.2433  2.9213 7.0893  3.2635 -0.8459802     4.380010  
1 1 1 10 21 39 o 14.448  2.3751 2.9562  0.6775  3.3418  0.9428  2.5444  0.9743  15.854  3.0836 13.043  3.6132 2.811144       4.750125  
1 1 1 10 22 0  o 52.001  0.8809 27.071  0.9156  27.071  0.9156  27.071  0.9156  52.001  0.8809 52.001  0.8809 0.000000       0.000000  
1 1 1 10 22 1  o 70.964  0.6299 50.379  0.8939  50.081  1.2518  50.689  1.2768  70.750  0.8847 71.178  0.8969 -0.4281082     1.259797  
1 1 1 10 22 2  o 27.958  0.8609 8.1358  0.4518  8.8701  0.5658  6.8432  0.7507  29.774  0.9502 26.142  1.4358 3.631914       1.721759  
1 1 1 10 22 3  o 150.448 0.9680 226.450 2.8017  225.996 3.5096  227.248 4.6520  150.265 1.1678 150.631 1.5442 -0.3658295     1.936040  
1 1 1 10 22 4  o 65.825  0.6394 42.954  0.7988  42.117  0.9803  44.606  1.3777  64.885  0.7554 66.764  1.0317 -1.879120      1.278752  
1 1 1 10 22 5  o 42.606  0.9029 18.451  0.6106  18.634  0.6827  17.718  1.3654  43.158  0.7909 42.055  1.6234 1.103699       1.805777  
1 1 1 10 22 6  o 29.992  0.7783 9.0910  0.4510  9.3601  0.5731  8.6533  0.7309  30.584  0.9369 29.400  1.2431 1.184576       1.556568  
1 1 1 10 22 7  o 62.736  0.7022 38.880  0.8012  38.190  0.9482  40.604  1.4981  61.784  0.7673 63.688  1.1762 -1.903683      1.404345  
1 1 1 10 22 8  o 45.185  0.8195 20.415  0.7400  21.494  1.0654  19.409  1.0287  46.337  1.1496 44.032  1.1681 2.305561       1.638940  
1 1 1 10 22 9  o 44.444  0.9380 19.886  0.8253  18.972  1.2436  20.606  1.1032  43.521  1.4287 45.367  1.2159 -1.846264      1.876046  
1 1 1 10 22 10 o 91.336  0.9950 84.017  1.6493  84.672  1.9613  82.435  3.0477  91.977  1.0662 90.695  1.6802 1.282112       1.989904  
1 1 1 10 22 11 o 31.442  1.0430 9.3899  0.6036  8.6741  0.7123  11.213  1.1367  29.436  1.2100 33.449  1.6992 -4.013239      2.085995  
1 1 1 10 22 12 o 97.291  0.8928 94.261  1.6831  92.741  2.1228  96.835  2.7619  96.255  1.1027 98.327  1.4044 -2.072227      1.785606  
1 1 1 10 22 13 o 77.769  0.7584 61.167  1.1053  62.378  1.3527  58.734  1.9173  78.953  0.8567 76.584  1.2517 2.369621       1.516818  
1 1 1 10 22 14 o 27.603  0.9683 7.6733  0.5136  7.7827  0.6450  7.4838  0.8488  27.880  1.1568 27.326  1.5531 0.5541401      1.936585  
1 1 1 10 22 15 o 29.947  0.9280 8.8769  0.5385  8.5728  0.6766  9.4026  0.8896  29.261  1.1562 30.634  1.4519 -1.372461      1.856048  
1 1 1 10 22 16 o 76.301  0.7110 58.303  1.0497  58.356  1.3266  58.215  1.7166  76.358  0.8687 76.245  1.1257 0.1139374      1.421903  
1 1 1 10 22 17 o 65.822  0.7120 43.492  0.9114  43.882  1.1632  42.871  1.4669  66.215  0.8783 65.429  1.1210 0.7854767      1.424098  
1 1 1 10 22 18 o 70.839  0.7218 50.164  0.9893  49.933  1.2484  50.554  1.6220  70.631  0.8838 71.046  1.1415 -0.4156189     1.443644  
1 1 1 10 22 19 o 53.463  0.7436 28.719  0.7703  28.996  0.9777  28.265  1.2509  53.815  0.9084 53.110  1.1776 0.7049866      1.487265  
1 1 1 10 22 20 o 75.619  0.7374 57.293  1.0828  57.328  1.3759  57.235  1.7549  75.666  0.9092 75.573  1.1611 0.9250641E-01  1.474702  
1 1 1 10 22 21 o 16.848  2.1405 2.8510  0.6772  2.6500  0.8371  3.2318  1.1522  16.182  2.5865 17.513  3.4112 -1.330870      4.280920  
1 1 1 10 22 22 o 20.055  1.7629 4.0340  0.6736  3.9473  0.8305  4.2008  1.1518  19.780  2.0993 20.331  2.8327 -0.5513821     3.525807  
1 1 1 10 22 23 o 35.498  0.9288 12.585  0.6419  12.382  0.8159  12.916  1.0399  35.138  1.1610 35.858  1.4500 -0.7199402     1.857514  
1 1 1 10 22 24 o 24.526  1.2056 6.0287  0.5770  5.9081  0.7356  6.2214  0.9300  24.230  1.5180 24.823  1.8733 -0.5931664     2.411175  
1 1 1 10 22 25 o 41.843  0.8525 17.580  0.6937  17.533  0.8831  17.654  1.1211  41.795  1.0565 41.891  1.3382 -0.9617233E-01 1.704958  
1 1 1 10 22 26 o 42.401  0.9066 18.176  0.7639  18.931  1.0372  17.282  1.1293  43.385  1.1954 41.417  1.3633 1.967724       1.813122  
1 1 1 10 22 27 o 21.580  1.4887 4.7491  0.6421  4.5268  0.8971  4.9826  0.9195  21.057  2.1301 22.103  2.0801 -1.045094      2.977307  
1 1 1 10 22 28 f 18.501  1.5102 3.5264  0.5465  3.5658  0.7058  3.4673  0.8635  18.685  1.8887 18.318  2.3569 0.3664875      3.020320  
1 1 1 10 22 29 o 11.779  2.1321 1.5850  0.5531  2.3522  0.7482  0.6608  0.8212  14.751  2.6309 8.8080  3.3560 5.942683       4.264271  
1 1 1 10 22 30 o 11.097  2.2414 1.2630  0.5361  0.7655  0.6886  2.0289  0.8544  8.7898  3.1170 13.405  3.2219 -4.614950      4.482869  
1 1 1 10 22 31 o 15.504  1.9088 2.6658  0.5599  2.8993  0.7300  2.3320  0.8728  16.641  2.1934 14.367  3.1247 2.274300       3.817650  
1 1 1 10 22 32 o 12.920  2.1066 1.9875  0.5478  2.4335  0.7127  1.3434  0.8565  15.086  2.3621 10.753  3.4888 4.333454       4.213204  
1 1 1 10 22 33 o 11.016  2.3186 1.4603  0.5409  1.4646  0.6904  1.4535  0.8705  11.121  3.0247 10.911  3.5149 0.2098017      4.637140  
1 1 1 10 22 34 o 8.3667  2.2624 0.5715  0.5390  0.1549  0.6904  1.2221  0.8627  6.6960  2.8730 10.037  3.4957 -3.341337      4.524886  
1 1 1 10 22 35 o 9.1182  2.4898 0.9361  0.6409  1.0667  0.7879  0.6807  1.1016  9.4263  3.3350 8.8102  3.6978 0.6160355      4.979552  
1 1 1 10 22 36 o 7.4221  2.2671 0.3555  0.6175  0.4698  0.8415  0.2221  0.9090  7.5970  3.2123 7.2472  3.2001 0.3498516      4.534236  
1 1 1 10 22 37 o 11.193  2.3854 1.8369  0.6273  2.2321  0.7711  1.0636  1.0787  13.268  2.9792 9.1184  3.7261 4.149684       4.770743  
1 1 1 10 22 38 o 6.5288  2.1121 -0.1051 0.6338  0.4062  0.8939  -0.6219 0.8988  7.3028  3.2018 5.7548  2.7554 1.548020       4.224222  
1 1 1 10 23 0  o 12.175  3.7469 1.8535  0.7961  1.8535  0.7961  1.8535  0.7961  12.175  3.7469 12.175  3.7469 0.000000       0.000000  
1 1 1 10 23 1  o 102.195 0.9042 104.833 1.8390  101.734 2.7171  107.452 2.4981  100.791 1.3479 103.600 1.2056 -2.808449      1.808431  
1 1 1 10 23 2  o 115.246 1.0570 132.839 2.4332  137.066 3.5506  129.097 3.3411  116.968 1.5178 113.523 1.4716 3.444893       2.114041  
1 1 1 10 23 3  f 47.659  0.8733 23.142  0.7480  23.680  0.8872  21.821  1.3905  48.646  0.9119 46.672  1.4897 1.974117       1.746623  
1 1 1 10 23 4  o 67.144  0.8717 45.373  1.0527  45.680  1.2439  44.598  1.9759  67.564  0.9206 66.724  1.4806 0.8400421      1.743466  
1 1 1 10 23 5  o 59.136  0.8567 34.257  0.9037  33.385  1.0542  36.676  1.7551  57.761  0.9125 60.510  1.4503 -2.749615      1.713489  
1 1 1 10 23 6  o 30.871  0.9912 9.4130  0.5676  9.2001  0.6812  9.8963  1.0265  30.317  1.1235 31.426  1.6333 -1.108994      1.982383  
1 1 1 10 23 7  o 64.638  0.9285 40.937  1.1474  38.933  1.4113  44.843  1.9704  62.366  1.1315 66.910  1.4724 -4.543854      1.856975  
1 1 1 10 23 8  o 31.788  1.1214 9.9474  0.6972  10.945  1.1307  9.3355  0.8855  33.047  1.7108 30.530  1.4502 2.517097       2.242793  
1 1 1 10 23 9  o 24.265  1.0981 5.8083  0.5276  5.2918  0.6891  6.5398  0.8201  22.983  1.4991 25.547  1.6050 -2.563442      2.196234  
1 1 1 10 23 10 o 49.745  0.7344 24.744  0.6796  24.702  0.8217  24.835  1.2090  49.686  0.8269 49.803  1.2138 -0.1166115     1.468730  
1 1 1 10 23 11 o 84.072  0.7059 70.788  1.1454  70.901  1.4425  70.594  1.8845  84.174  0.8569 83.971  1.1221 0.2026825      1.411846  
1 1 1 10 23 12 o 99.449  0.7609 98.907  1.4611  98.630  1.8391  99.381  2.4057  99.274  0.9263 99.624  1.2074 -0.3497849     1.521796  
1 1 1 10 23 13 o 53.618  0.6931 28.594  0.7179  28.090  0.9011  29.470  1.1877  52.982  0.8504 54.255  1.0946 -1.273144      1.386118  
1 1 1 10 23 14 o 40.551  0.8064 16.266  0.6463  15.242  0.8413  17.742  1.0096  39.015  1.0782 42.087  1.1994 -3.071712      1.612763  
1 1 1 10 23 15 o 44.697  0.7515 20.020  0.6493  20.066  0.8198  19.942  1.0637  44.774  0.9155 44.620  1.1919 0.1539116      1.502922  
1 1 1 10 23 16 o 32.776  0.9168 11.077  0.5751  12.029  0.7345  9.5681  0.9245  34.660  1.0596 30.892  1.4964 3.767372       1.833523  
1 1 1 10 23 17 o 49.328  0.9435 23.830  0.7936  23.334  0.9052  25.478  1.6501  48.276  0.9375 50.381  1.6376 -2.104958      1.886956  
1 1 1 10 23 18 o 75.297  0.7271 57.067  1.0647  58.015  1.3617  55.578  1.7079  76.120  0.8945 74.475  1.1466 1.645607       1.454215  
1 1 1 10 23 19 o 66.631  0.7325 44.571  0.9460  44.862  1.2002  44.094  1.5370  66.934  0.8966 66.329  1.1586 0.6048431      1.464974  
1 1 1 10 23 20 o 33.243  1.2485 11.554  0.7675  12.395  0.9434  9.9060  1.3198  35.146  1.3421 31.340  2.1056 3.805893       2.496921  
1 1 1 10 23 21 o 14.339  2.4352 2.1054  0.6657  1.8982  0.8222  2.5000  1.1344  13.383  3.1254 15.295  3.7354 -1.912014      4.870430  
1 1 1 10 23 22 o 30.468  1.0275 9.4419  0.6067  9.8252  0.7773  8.8442  0.9707  31.289  1.2421 29.647  1.6371 1.641949       2.054927  
1 1 1 10 23 23 o 11.361  2.2734 1.3738  0.5315  1.4325  0.6730  1.2764  0.8664  11.600  2.9045 11.123  3.4981 0.4776812      4.546736  
1 1 1 10 23 24 o 22.640  1.2640 5.0503  0.5602  4.5812  0.7100  5.8240  0.9117  21.300  1.6666 23.981  1.9010 -2.680973      2.528078  
1 1 1 10 23 25 o 28.420  1.0859 8.1579  0.6022  8.1652  0.7718  8.1464  0.9628  28.466  1.3556 28.373  1.6967 0.9374046E-01  2.171713  
1 1 1 10 23 26 o 19.532  1.6202 3.9347  0.6263  4.5699  0.8854  3.2985  0.8861  21.160  2.0922 17.905  2.4745 3.255033       3.240437  
1 1 1 10 23 27 o 36.357  0.9368 13.545  0.6636  14.273  0.8612  12.481  1.0411  37.626  1.1444 35.088  1.4836 2.537937       1.873674  
1 1 1 10 23 28 o 6.1140  1.9505 -0.3030 0.5098  -0.0454 0.6584  -0.6887 0.8056  6.3559  2.7675 5.8722  2.7494 0.4837041      3.901067  
1 1 1 10 23 29 o 21.524  1.3282 4.8340  0.5550  5.0470  0.7148  4.5104  0.8808  22.215  1.6088 20.833  2.1139 1.381485       2.656426  
1 1 1 10 23 30 o 21.589  1.3573 4.9353  0.5675  5.3722  0.7392  4.3085  0.8855  22.888  1.6149 20.290  2.1821 2.597965       2.714651  
1 1 1 10 23 31 o 20.278  1.4438 4.3994  0.5683  4.7207  0.7396  3.9366  0.8878  21.336  1.7333 19.220  2.3095 2.116426       2.887596  
1 1 1 10 23 32 o 10.712  2.3309 1.3918  0.5496  1.5048  0.7159  1.2297  0.8576  11.245  3.0896 10.180  3.4910 1.064972       4.661836  
1 1 1 10 23 33 o 18.960  1.5416 3.8018  0.5756  3.4121  0.7395  4.4007  0.9167  17.823  2.0746 20.096  2.2807 -2.273663      3.083124  
1 1 1 10 23 34 o 15.165  2.2846 2.9162  0.6596  3.2256  0.8285  2.3802  1.0903  17.014  2.4346 13.317  3.8665 3.697028       4.569161  
1 1 1 10 23 35 o 7.9379  2.4109 0.4932  0.6753  0.5098  0.8563  0.4658  1.0982  7.7520  3.2572 8.1238  3.5554 -0.3717327     4.821857  
1 1 1 10 23 36 o 8.0518  2.2958 0.6579  0.6097  1.0390  0.7574  -0.0434 1.0274  9.0266  3.2621 7.0770  3.2313 1.949625       4.591554  
1 1 1 10 23 37 o 10.358  2.3227 1.5086  0.5404  1.5665  0.7558  1.4480  0.7730  10.592  3.2546 10.124  3.3146 0.4672222      4.645343  
1 1 1 10 24 1  o 117.462 0.9946 138.369 2.3152  136.758 3.5092  139.611 3.0809  116.843 1.5017 118.080 1.3046 -1.237343      1.989216  
1 1 1 10 24 2  o 25.126  1.2078 6.2958  0.6000  6.1279  0.7863  6.5299  0.9283  24.731  1.5898 25.521  1.8187 -0.7908592     2.415586  
1 1 1 10 24 3  o 60.371  0.8069 36.646  0.9593  37.464  1.2595  35.515  1.4806  61.183  1.0293 59.559  1.2430 1.623886       1.613813  
1 1 1 10 24 4  o 88.009  0.8122 78.200  1.3582  79.725  1.6856  75.377  2.2936  89.257  0.9442 86.760  1.3218 2.497818       1.624408  
1 1 1 10 24 5  o 64.509  0.7295 41.778  0.8637  41.974  1.0345  41.329  1.5690  64.770  0.7986 64.248  1.2210 0.5227585      1.458984  
1 1 1 10 24 6  o 57.971  0.7008 33.502  0.8030  32.791  1.0528  34.491  1.2418  57.242  0.9196 58.700  1.0577 -1.458046      1.401595  
1 1 1 10 24 7  o 38.716  0.8444 14.998  0.6531  15.224  0.9489  14.795  0.9003  38.991  1.2168 38.440  1.1710 0.5501862      1.688763  
1 1 1 10 24 8  o 76.480  0.7171 58.704  1.0879  59.841  1.4564  57.269  1.6364  77.325  0.9417 75.635  1.0818 1.690033       1.434233  
1 1 1 10 24 9  o 24.660  0.9838 5.9689  0.4734  5.5695  0.5981  6.6384  0.7744  23.583  1.2681 25.738  1.5044 -2.155859      1.967553  
1 1 1 10 24 10 o 9.9134  2.0739 0.9099  0.4444  0.5756  0.5653  1.4505  0.7189  8.0560  2.8273 11.771  3.0350 -3.714892      4.147868  
1 1 1 10 24 11 o 94.654  0.7497 89.574  1.3675  89.231  1.7162  90.171  2.2632  94.421  0.9088 94.886  1.1926 -0.4658203     1.499375  
1 1 1 10 24 12 o 26.234  0.9935 6.7918  0.5057  6.4818  0.6353  7.3281  0.8355  25.436  1.2488 27.032  1.5454 -1.596451      1.986944  
1 1 1 10 24 13 o 78.274  0.7080 61.292  1.0724  61.159  1.3542  61.516  1.7560  78.171  0.8662 78.377  1.1202 -0.2055206     1.416051  
1 1 1 10 24 14 o 50.072  0.7331 25.279  0.7105  25.828  0.9034  24.389  1.1504  50.798  0.8892 49.346  1.1657 1.451859       1.466101  
1 1 1 10 24 15 o 25.824  1.0594 6.7484  0.5286  6.9281  0.6714  6.4553  0.8575  26.291  1.2768 25.356  1.6908 0.9350052      2.118777  
1 1 1 10 24 16 o 56.075  0.7238 31.506  0.7841  31.538  0.9886  31.451  1.2874  56.126  0.8807 56.024  1.1489 0.1015625      1.447628  
1 1 1 10 24 17 o 19.404  1.4466 3.9508  0.5294  4.3747  0.6702  3.2473  0.8633  20.872  1.6055 17.935  2.4067 2.936411       2.893107  
1 1 1 10 24 18 o 74.677  0.7336 56.019  1.0645  56.488  1.3567  55.269  1.7172  75.102  0.9032 74.252  1.1564 0.8500748      1.467299  
1 1 1 10 24 19 f 37.147  0.9627 13.838  0.7137  13.660  0.9751  14.044  1.0474  36.894  1.3215 37.400  1.4003 -0.5063286     1.925414  
1 1 1 10 24 20 o 25.186  1.4604 6.1057  0.7040  5.4601  0.8599  7.4183  1.2261  23.283  1.8466 27.090  2.2631 -3.806904      2.920851  
1 1 1 10 24 21 o 30.363  1.2439 9.2589  0.6599  9.2216  0.7650  9.3675  1.3044  30.304  1.2623 30.423  2.1438 -0.1195946     2.487798  
1 1 1 10 24 22 o 16.657  1.6846 2.8365  0.5394  2.8690  0.6778  2.7805  0.8906  16.830  2.0137 16.484  2.7012 0.3452492      3.369204  
1 1 1 10 24 23 o 58.251  0.7609 34.132  0.8614  34.307  1.0973  33.851  1.3906  58.476  0.9383 58.026  1.1982 0.4501915      1.521882  
1 1 1 10 24 24 o 5.6352  1.8667 -0.6783 0.5143  -0.6604 0.6575  -0.7065 0.8256  5.2397  2.4587 6.0307  2.8095 -0.7910147     3.733482  
1 1 1 10 24 25 o 30.536  1.0625 9.3395  0.6452  8.6168  0.8582  10.279  0.9785  29.198  1.4697 31.875  1.5350 -2.676857      2.125095  
1 1 1 10 24 26 o 33.318  1.0782 11.272  0.7184  11.125  1.0119  11.421  1.0202  33.098  1.5287 33.538  1.5209 -0.4397469     2.156399  
1 1 1 10 24 27 o 24.926  1.1861 6.3289  0.5747  6.2527  0.7297  6.4535  0.9325  24.792  1.4717 25.060  1.8606 -0.2678471     2.372236  
1 1 1 10 24 28 o 17.341  1.7438 3.4493  0.5386  4.2303  0.6989  2.3071  0.8452  20.301  1.7213 14.380  3.0332 5.921085       3.487622  
1 1 1 10 24 29 o 7.8877  2.2067 0.4617  0.5160  0.5765  0.6736  0.2987  0.8029  8.0769  3.0505 7.6985  3.1894 0.3783908      4.413334  
1 1 1 10 24 30 o 24.574  1.2370 6.4028  0.5879  6.9186  0.7624  5.6463  0.9234  25.955  1.4688 23.193  1.9907 2.761656       2.473945  
1 1 1 10 24 31 o 16.501  1.7156 2.9596  0.5553  2.8966  0.7169  3.0539  0.8779  16.416  2.1837 16.587  2.6465 -0.1710873     3.431121  
1 1 1 10 24 32 o 16.347  1.7406 2.9160  0.5602  2.7600  0.7239  3.1489  0.8844  15.922  2.2732 16.772  2.6366 -0.8502464     3.481277  
1 1 1 10 24 33 o 19.345  1.8820 4.3599  0.6375  4.5193  0.7688  4.0093  1.1403  20.578  1.8680 18.111  3.2677 2.467426       3.763973  
1 1 1 10 24 34 o 8.7477  2.4568 0.8508  0.6850  1.2714  0.8638  0.1384  1.1242  9.8340  3.4907 7.6615  3.4581 2.172483       4.913619  
1 1 1 10 24 35 o 10.037  2.5372 1.3053  0.6186  1.1057  0.7586  1.7013  1.0685  9.2619  3.2728 10.813  3.8778 -1.551060      5.074307  
1 1 1 10 24 36 o 8.8797  2.3613 1.0591  0.5589  1.0038  0.7061  1.1518  0.9146  8.6961  3.1490 9.0633  3.5195 -0.3671446     4.722640  
1 1 1 10 24 37 o 6.4709  2.0398 0.1854  0.5391  -0.0243 0.7444  0.4166  0.7816  6.0030  2.7449 6.9387  3.0182 -0.9356380     4.079696  
1 1 1 10 25 0  o 145.540 1.3126 212.040 3.8200  212.040 3.8200  212.040 3.8200  145.540 1.3126 145.540 1.3126 0.000000       0.000000  
1 1 1 10 25 1  o 50.367  0.6978 25.354  0.7024  26.713  1.0145  24.102  0.9734  51.662  0.9819 49.072  0.9919 2.589912       1.395660  
1 1 1 10 25 2  o 94.128  0.7243 88.679  1.3635  89.224  1.9441  88.151  1.9128  94.412  1.0296 93.844  1.0191 0.5688324      1.448676  
1 1 1 10 25 3  o 25.322  1.0007 6.4265  0.5065  6.6101  0.7134  6.2398  0.7193  25.687  1.3887 24.956  1.4412 0.7315063      2.001370  
1 1 1 10 25 4  o 45.849  0.9724 21.994  0.7931  23.257  0.9441  18.966  1.4617  48.204  0.9793 43.494  1.6804 4.710396       1.944894  
1 1 1 10 25 5  o 68.325  0.7764 46.745  1.0607  46.163  1.5120  47.310  1.4883  67.905  1.1133 68.745  1.0825 -0.8403931     1.552821  
1 1 1 10 25 6  o 61.725  0.9490 37.374  1.0972  35.992  1.3240  40.403  1.9605  59.959  1.1041 63.492  1.5439 -3.532913      1.898077  
1 1 1 10 25 7  f 24.996  1.0036 6.1793  0.4916  5.8760  0.6282  6.6586  0.7897  24.219  1.2968 25.773  1.5319 -1.553795      2.007146  
1 1 1 10 25 8  o 10.941  2.0594 1.1866  0.4496  0.9654  0.5657  1.5658  0.7408  9.6723  2.7775 12.210  3.0414 -2.537396      4.118834  
1 1 1 10 25 9  o 43.490  0.7448 18.919  0.6256  18.861  0.7877  19.016  1.0295  43.409  0.9073 43.571  1.1814 -0.1626892     1.489587  
1 1 1 10 25 10 o 74.892  0.9114 56.170  1.2393  56.137  1.4712  56.249  2.3000  74.884  0.9823 74.899  1.5354 -0.1552582E-01 1.822709  
1 1 1 10 25 11 o 38.484  0.8007 14.859  0.5978  14.946  0.7593  14.718  0.9694  38.639  0.9826 38.329  1.2646 0.3099289      1.601455  
1 1 1 10 25 12 o 112.231 0.8229 126.515 1.7913  127.580 2.2764  124.782 2.9027  112.877 1.0084 111.584 1.3007 1.293129       1.645790  
1 1 1 10 25 13 o 19.336  1.3314 3.5732  0.5016  2.9331  0.6295  4.6859  0.8300  17.084  1.8425 21.588  1.9224 -4.504457      2.662771  
1 1 1 10 25 14 o 29.967  0.9506 8.8775  0.5522  8.5105  0.6932  9.5150  0.9135  29.141  1.1894 30.794  1.4833 -1.653042      1.901253  
1 1 1 10 25 15 o 44.036  0.8554 19.005  0.6949  18.353  0.8282  20.556  1.2773  42.807  0.9674 45.265  1.4109 -2.457512      1.710740  
1 1 1 10 25 16 o 67.184  0.7229 45.300  0.9432  45.548  1.2004  44.900  1.5250  67.440  0.8900 66.928  1.1393 0.5122757      1.445714  
1 1 1 10 25 17 o 28.490  1.0334 8.1464  0.5706  8.1301  0.7225  8.1733  0.9303  28.467  1.2690 28.512  1.6314 -0.4522133E-01 2.066849  
1 1 1 10 25 18 o 29.251  1.0486 8.6943  0.5909  8.9854  0.7489  8.2139  0.9620  29.927  1.2512 28.576  1.6832 1.351183       2.097294  
1 1 1 10 25 19 o 81.305  0.9407 66.721  1.4324  67.351  1.7476  65.432  2.5006  81.954  1.0662 80.655  1.5502 1.299240       1.881468  
1 1 1 10 25 20 f 11.784  2.4238 1.0868  0.6373  0.3432  0.7770  2.6155  1.1140  7.9959  3.2028 15.572  3.6388 -7.576207      4.847581  
1 1 1 10 25 21 o 26.663  1.1165 7.3091  0.5724  7.7319  0.7290  6.6297  0.9242  27.723  1.3148 25.604  1.8048 2.119370       2.232914  
1 1 1 10 25 22 o 18.610  1.4856 3.5281  0.5373  3.5390  0.6845  3.5106  0.8672  18.686  1.8315 18.533  2.3394 0.1529579      2.971107  
1 1 1 10 25 23 o 8.6567  2.0298 0.0932  0.5121  -0.8483 0.6470  1.6730  0.8381  4.9043  2.3457 12.409  3.3134 -7.504714      4.059694  
1 1 1 10 25 24 o 10.187  2.2799 1.0511  0.5125  0.8704  0.6560  1.3340  0.8210  9.2454  3.0535 11.128  3.3865 -1.882421      4.559880  
1 1 1 10 25 25 o 21.211  1.4694 4.6453  0.6225  4.7992  0.8689  4.4830  0.8923  21.593  2.0121 20.830  2.1420 0.7629051      2.938805  
1 1 1 10 25 26 o 21.435  1.3237 4.7249  0.5540  4.7230  0.7110  4.7277  0.8837  21.495  1.6540 21.375  2.0672 0.1197643      2.647424  
1 1 1 10 25 27 o 13.720  1.9737 2.0153  0.5164  1.7121  0.6647  2.4766  0.8200  12.446  2.7442 14.994  2.8375 -2.547749      3.947386  
1 1 1 10 25 28 o 22.152  1.2885 5.0894  0.5578  5.1586  0.7201  4.9856  0.8820  22.421  1.6058 21.882  2.0154 0.5389690      2.576931  
1 1 1 10 25 29 o 10.575  2.1923 1.3318  0.5246  1.7396  0.6842  0.7500  0.8172  12.349  2.8295 8.8008  3.3494 3.548289       4.384563  
1 1 1 10 25 30 o 10.418  2.2742 1.1676  0.5353  0.6752  0.6844  1.9434  0.8591  8.2034  3.0804 12.632  3.3464 -4.428598      4.548322  
1 1 1 10 25 31 o 8.8045  2.3174 0.8347  0.5362  0.7971  0.6831  0.8952  0.8656  8.5381  3.0967 9.0709  3.4485 -0.5328884     4.634893  
1 1 1 10 25 32 o 9.3788  2.4746 0.7439  0.5935  0.2965  0.7023  1.8614  1.1099  7.0358  2.9528 11.722  3.9718 -4.686012      4.949099  
1 1 1 10 25 33 o 12.163  2.8691 2.0006  0.7434  1.7588  0.8582  2.7268  1.4875  11.456  3.4577 12.870  4.5794 -1.413556      5.738160  
1 1 1 10 25 34 o 9.1692  2.4711 0.8515  0.6146  0.3779  0.7484  1.8325  1.0770  7.1691  3.0302 11.169  3.9043 -4.000204      4.942270  
1 1 1 10 25 35 o 6.0895  1.9658 -0.0858 0.5367  0.1786  0.6746  -0.5419 0.8859  6.3480  2.7823 5.8310  2.7778 0.5170584      3.931562  
1 1 1 10 25 36 o 8.2979  2.2770 0.9534  0.5365  0.9898  0.6762  0.8915  0.8814  8.4525  3.0796 8.1433  3.3547 0.3092175      4.553902  
1 1 1 10 26 0  o 26.322  1.5790 7.0130  0.8250  7.0130  0.8250  7.0130  0.8250  26.322  1.5790 26.322  1.5790 0.000000       0.000000  
1 1 1 10 26 1  o 27.051  0.9713 7.3336  0.5255  7.3321  0.7438  7.3351  0.7425  27.048  1.3750 27.054  1.3722 -0.5632401E-02 1.942572  
1 1 1 10 26 2  o 26.161  1.0139 6.8632  0.5300  7.2470  0.7523  6.4851  0.7468  26.889  1.3989 25.434  1.4681 1.455723       2.027800  
1 1 1 10 26 3  o 56.137  0.6842 31.548  0.7682  31.513  1.0853  31.583  1.0875  56.106  0.9672 56.167  0.9681 -0.6163025E-01 1.368421  
1 1 1 10 26 4  o 32.862  1.0011 10.844  0.6559  10.554  0.9596  11.098  0.8985  32.445  1.4788 33.278  1.3499 -0.8331032     2.002281  
1 1 1 10 26 5  o 11.836  2.2622 1.4702  0.5475  1.3734  0.8220  1.5473  0.7341  11.534  3.3599 12.138  3.0301 -0.6040211     4.524478  
1 1 1 10 26 6  o 41.734  0.7564 17.481  0.6117  17.611  0.7761  17.269  0.9941  41.945  0.9251 41.523  1.1970 0.4219704      1.512859  
1 1 1 10 26 7  o 64.866  0.6921 42.002  0.8650  41.680  1.0845  42.567  1.4344  64.534  0.8402 65.199  1.1000 -0.6644211     1.384174  
1 1 1 10 26 8  o 64.746  0.7028 41.784  0.8739  41.309  1.0899  42.639  1.4626  64.244  0.8482 65.249  1.1208 -1.005173      1.405578  
1 1 1 10 26 9  o 38.550  0.7972 14.812  0.5970  14.579  0.7559  15.196  0.9730  38.158  0.9906 38.941  1.2493 -0.7835503     1.594380  
1 1 1 10 26 10 o 39.776  0.8061 16.260  0.6162  17.572  0.7899  14.219  0.9851  41.892  0.9428 37.660  1.3078 4.231258       1.612219  
1 1 1 10 26 11 o 88.601  0.7425 78.636  1.2702  78.636  1.6000  78.635  2.0890  88.621  0.9027 88.581  1.1791 0.3965759E-01  1.485024  
1 1 1 10 26 12 f 36.381  0.8481 13.265  0.5992  13.260  0.7614  13.272  0.9713  36.383  1.0464 36.378  1.3350 0.4413605E-02  1.696197  
1 1 1 10 26 13 o 31.468  0.9340 9.6616  0.5693  8.9213  0.7096  10.999  0.9537  29.832  1.1894 33.105  1.4404 -3.272694      1.867986  
1 1 1 10 26 14 o 46.503  0.7770 21.999  0.6993  23.082  0.8960  20.312  1.1185  48.004  0.9332 45.002  1.2427 3.001400       1.554094  
1 1 1 10 26 15 o 20.226  1.3540 4.1888  0.5239  4.3706  0.6601  3.8791  0.8613  20.853  1.5828 19.599  2.1973 1.253563       2.708037  
1 1 1 10 26 16 o 45.281  0.7845 20.338  0.6854  19.753  0.8568  21.377  1.1422  44.401  0.9648 46.162  1.2372 -1.760868      1.568931  
1 1 1 10 26 17 o 54.539  0.9614 28.764  0.9618  27.214  1.1367  32.669  1.8045  52.092  1.0911 56.986  1.5833 -4.893616      1.922840  
1 1 1 10 26 18 o 34.326  1.1727 11.220  0.7609  10.019  0.9159  13.897  1.3671  31.556  1.4512 37.096  1.8426 -5.539701      2.345448  
1 1 1 10 26 19 o 8.7307  2.4015 0.0230  0.6234  -0.5900 0.7565  1.3208  1.1007  5.8964  2.7247 11.565  3.9553 -5.668693      4.802927  
1 1 1 10 26 20 o 13.982  1.9328 2.1676  0.5089  2.5432  0.6535  1.5887  0.8112  15.818  2.0655 12.146  3.2674 3.672054       3.865524  
1 1 1 10 26 21 o 36.813  0.8915 13.688  0.6379  13.832  0.8141  13.460  1.0268  37.094  1.0973 36.531  1.4053 0.5634537      1.782990  
1 1 1 10 26 22 o 10.016  2.1556 0.8666  0.5018  0.3027  0.6392  1.7726  0.8101  7.2745  2.9086 12.757  3.1822 -5.482771      4.311190  
1 1 1 10 26 23 o 31.971  0.9795 10.487  0.6091  11.031  0.7879  9.6780  0.9603  33.066  1.1914 30.876  1.5551 2.190306       1.959002  
1 1 1 10 26 24 o 32.126  1.1000 10.512  0.7067  10.731  1.0088  10.301  0.9902  32.455  1.5541 31.796  1.5571 0.6589279      2.199953  
1 1 1 10 26 25 o 25.232  1.2782 6.5411  0.6450  6.7046  0.9187  6.3823  0.9056  25.546  1.7981 24.918  1.8172 0.6285934      2.556495  
1 1 1 10 26 26 o 22.223  1.2986 5.0992  0.5615  5.1142  0.7171  5.0755  0.9026  22.346  1.6046 22.100  2.0422 0.2461166      2.597167  
1 1 1 10 26 27 o 8.6296  2.2672 0.6818  0.5136  0.5512  0.6592  0.8836  0.8192  7.9277  3.0107 9.3315  3.3905 -1.403784      4.534301  
1 1 1 10 26 28 o 9.0403  2.2911 0.8455  0.5189  0.6803  0.6688  1.0956  0.8228  8.2555  3.0558 9.8252  3.4145 -1.569653      4.582217  
1 1 1 10 26 29 o 9.9218  2.3346 1.0860  0.5328  0.8203  0.6733  1.5316  0.8718  8.6727  3.0813 11.171  3.5081 -2.498247      4.669168  
1 1 1 10 26 30 o 27.481  1.1700 8.0892  0.6211  8.7018  0.8032  7.1782  0.9794  28.997  1.3849 25.964  1.8861 3.032417       2.339979  
1 1 1 10 26 31 o 19.086  1.8562 4.1168  0.6624  4.1026  0.8101  4.1455  1.1506  19.454  2.0822 18.718  3.0734 0.7355232      3.712370  
1 1 1 10 26 32 o 6.5556  2.2237 -0.6621 0.7056  -0.7755 0.8137  -0.3186 1.4166  5.4369  2.6076 7.6744  3.6026 -2.237467      4.447336  
1 1 1 10 26 33 o 25.825  1.3769 6.9209  0.6587  6.3113  0.7820  8.4088  1.2218  24.337  1.6067 27.314  2.2365 -2.977163      2.753819  
1 1 1 10 26 34 o 8.3110  2.2703 0.8866  0.5452  1.0439  0.6881  0.6213  0.8937  8.8419  3.1177 7.7802  3.3011 1.061625       4.540668  
1 1 1 10 26 35 o 7.9022  2.2627 0.8093  0.5533  0.8634  0.7007  0.7197  0.9018  8.0323  3.0886 7.7721  3.3075 0.2601218      4.525317  
1 1 1 10 27 0  o 12.103  3.3272 1.7673  0.6954  1.7673  0.6954  1.7673  0.6954  12.103  3.3272 12.103  3.3272 0.000000       0.000000  
1 1 1 10 27 1  f 38.227  0.7962 14.628  0.6083  15.430  0.8711  13.864  0.8497  39.250  1.1097 37.203  1.1420 2.046265       1.592362  
1 1 1 10 27 2  o 26.495  1.2040 6.9987  0.6353  7.9556  0.9394  6.1919  0.8625  28.154  1.6683 24.835  1.7365 3.319836       2.408030  
1 1 1 10 27 3  o 25.618  1.2351 6.5100  0.6272  7.8658  0.9411  5.4265  0.8413  27.992  1.6811 23.243  1.8099 4.749151       2.470129  
1 1 1 10 27 4  o 32.612  1.0149 10.618  0.6604  11.504  0.9728  9.8608  0.8995  33.868  1.4362 31.356  1.4343 2.511595       2.029746  
1 1 1 10 27 5  o 20.328  1.2598 4.1505  0.5110  3.7806  0.7134  4.5401  0.7323  19.396  1.8392 21.261  1.7221 -1.865475      2.519570  
1 1 1 10 27 6  o 36.103  0.8325 13.119  0.5791  13.279  0.7298  12.846  0.9518  36.413  1.0021 35.793  1.3296 0.6200447      1.664941  
1 1 1 10 27 7  o 66.243  0.7074 43.595  0.8976  42.746  1.1136  45.171  1.5165  65.344  0.8521 67.143  1.1293 -1.799385      1.414714  
1 1 1 10 27 8  o 40.798  0.7874 16.617  0.6220  16.440  0.7845  16.915  1.0205  40.517  0.9681 41.078  1.2421 -0.5613403     1.574831  
1 1 1 10 27 9  o 58.771  0.7087 34.770  0.8087  35.339  1.0316  33.863  1.3027  59.410  0.8682 58.132  1.1204 1.278240       1.417449  
1 1 1 10 27 10 o 51.406  0.7369 26.383  0.7293  26.135  0.9129  26.819  1.2125  51.087  0.8935 51.725  1.1720 -0.6382332     1.473782  
1 1 1 10 27 11 f 59.607  0.7186 35.794  0.8315  36.435  1.0607  34.773  1.3391  60.318  0.8793 58.897  1.1368 1.420940       1.437156  
1 1 1 10 27 12 o 28.857  0.9985 8.2689  0.5579  8.0082  0.7006  8.7208  0.9223  28.255  1.2397 29.458  1.5655 -1.203405      1.996915  
1 1 1 10 27 13 o 46.734  0.7666 21.942  0.6911  22.079  0.8707  21.709  1.1360  46.947  0.9273 46.521  1.2210 0.4261322      1.533224  
1 1 1 10 27 14 o 10.669  2.2150 1.2013  0.4999  1.3216  0.6284  0.9939  0.8249  11.184  2.8107 10.155  3.4241 1.028840       4.429958  
1 1 1 10 27 15 o 45.930  0.7847 21.126  0.6964  21.027  0.8773  21.296  1.1452  45.802  0.9577 46.058  1.2432 -0.2558594     1.569321  
1 1 1 10 27 16 o 16.131  2.1677 3.1243  0.6299  3.9219  0.7833  1.6640  1.0599  19.689  1.9892 12.573  3.8521 7.115569       4.335369  
1 1 1 10 27 17 o 8.4066  2.4076 0.3712  0.6104  0.5180  0.7395  0.0572  1.0812  8.3445  3.1830 8.4687  3.6132 -0.1241837     4.815272  
1 1 1 10 27 18 o 49.763  0.9864 24.360  0.9107  23.430  1.0897  26.516  1.6583  48.287  1.1284 51.239  1.6182 -2.951969      1.972778  
1 1 1 10 27 19 o 27.931  1.0450 7.8095  0.5680  7.6029  0.7199  8.1501  0.9245  27.473  1.3102 28.388  1.6283 -0.9153194     2.089957  
1 1 1 10 27 20 o 41.583  0.8248 17.261  0.6666  16.821  0.8431  17.994  1.0885  40.912  1.0304 42.255  1.2881 -1.343346      1.649516  
1 1 1 10 27 21 f 13.236  2.0231 1.8791  0.5095  1.8200  0.6499  1.9733  0.8208  13.039  2.5841 13.432  3.1135 -0.3938961     4.046150  
1 1 1 10 27 22 o 22.974  1.2371 5.5822  0.5441  6.2434  0.7044  4.6040  0.8568  24.805  1.4199 21.143  2.0262 3.662279       2.474217  
1 1 1 10 27 23 o 7.8337  2.2103 0.3808  0.5333  0.6324  0.7273  0.0882  0.7843  8.4692  3.1763 7.1981  3.0744 1.271097       4.420512  
1 1 1 10 27 24 o 9.9742  2.2975 0.9954  0.5711  1.6536  0.8139  0.3569  0.8015  12.074  3.2839 7.8740  3.2139 4.200245       4.594900  
1 1 1 10 27 25 o 26.406  1.1069 7.2206  0.5689  7.5355  0.7355  6.7513  0.8977  27.210  1.3515 25.602  1.7532 1.607351       2.213705  
1 1 1 10 27 26 o 11.752  2.2077 1.4906  0.5269  1.0675  0.6698  2.1774  0.8533  9.7547  3.0772 13.749  3.1664 -3.994637      4.415322  
1 1 1 10 27 27 o 11.851  2.2185 1.6362  0.5228  1.5183  0.6638  1.8287  0.8482  11.412  2.9013 12.290  3.3570 -0.8784189     4.436995  
1 1 1 10 27 28 o 11.597  2.2732 1.6055  0.5361  1.5636  0.6847  1.6719  0.8620  11.523  2.9565 11.671  3.4537 -0.1475306     4.546328  
1 1 1 10 27 29 o 7.7075  2.2330 0.4781  0.5367  0.4815  0.6786  0.4724  0.8771  7.4773  2.9940 7.9378  3.3138 -0.4604754     4.465977  
1 1 1 10 27 30 o 6.8219  2.2029 -0.1949 0.6462  -0.2738 0.8134  -0.0600 1.0637  6.2513  2.8629 7.3924  3.3488 -1.141064      4.405749  
1 1 1 10 27 31 o 8.3652  2.5634 0.5960  0.7142  0.5464  0.8229  0.7472  1.4377  7.7400  3.2191 8.9903  3.9901 -1.250390      5.126790  
1 1 1 10 27 32 o 16.385  1.8717 3.1208  0.5752  2.9323  0.7157  3.4646  0.9667  16.124  2.2195 16.646  3.0144 -0.5219002     3.743369  
1 1 1 10 27 33 o 7.1705  2.1823 0.4035  0.5481  0.3264  0.6867  0.5389  0.9100  6.7160  2.8729 7.6250  3.2857 -0.9089332     4.364573  
1 1 1 10 27 34 o 10.179  2.0765 1.5593  0.5554  2.3032  0.7032  0.3262  0.9053  13.360  2.7260 6.9978  3.1331 6.362709       4.153018  
1 1 1 10 28 0  o 25.044  2.5422 6.4955  1.2496  6.4955  1.2496  6.4955  1.2496  25.044  2.5422 25.044  2.5422 0.000000       0.000000  
1 1 1 10 28 1  o 45.407  0.9193 20.739  0.8322  19.231  1.1923  22.171  1.1622  43.787  1.3614 47.028  1.2356 -3.240425      1.838559  
1 1 1 10 28 2  o 44.516  0.9084 19.894  0.8077  19.222  1.1590  20.529  1.1264  43.780  1.3236 45.251  1.2446 -1.471390      1.816869  
1 1 1 10 28 3  o 40.859  0.7971 16.731  0.6512  16.269  0.9188  17.197  0.9231  40.291  1.1402 41.427  1.1141 -1.135941      1.594143  
1 1 1 10 28 4  o 51.213  0.7350 26.231  0.7522  25.202  1.0370  27.373  1.0926  50.156  1.0338 52.271  1.0452 -2.115078      1.470055  
1 1 1 10 28 5  o 40.116  0.7973 16.129  0.6396  16.391  0.9055  15.869  0.9035  40.441  1.1196 39.791  1.1353 0.6504364      1.594507  
1 1 1 10 28 6  o 47.698  0.7416 22.796  0.7074  22.873  1.0014  22.719  0.9995  47.778  1.0479 47.617  1.0496 0.1614037      1.483165  
1 1 1 10 28 7  o 35.840  0.8593 13.036  0.5932  13.492  0.7519  12.285  0.9655  36.694  1.0245 34.986  1.3798 1.708012       1.718539  
1 1 1 10 28 8  o 19.196  1.3785 3.8294  0.5017  4.1349  0.6327  3.3123  0.8233  20.285  1.5594 18.106  2.2735 2.178715       2.756903  
1 1 1 10 28 9  o 29.184  0.9754 8.4231  0.5500  8.0799  0.6872  9.0347  0.9174  28.383  1.2106 29.986  1.5296 -1.603422      1.950722  
1 1 1 10 28 10 o 15.982  1.5956 2.5523  0.4969  2.4582  0.6300  2.7075  0.8086  15.613  2.0174 16.351  2.4725 -0.7383289     3.191115  
1 1 1 10 28 11 o 50.286  0.7460 25.164  0.7220  24.687  0.9012  26.019  1.2061  49.641  0.9077 50.931  1.1841 -1.289715      1.492008  
1 1 1 10 28 12 o 28.357  1.0042 8.1741  0.5484  8.4485  0.6947  7.7204  0.8934  29.016  1.1972 27.698  1.6127 1.317646       2.008484  
1 1 1 10 28 13 o 17.007  1.5324 2.9519  0.5004  3.0107  0.6294  2.8509  0.8252  17.271  1.8220 16.742  2.4644 0.5287991      3.064794  
1 1 1 10 28 14 o 12.538  2.1665 1.6607  0.5424  1.3165  0.7373  2.0666  0.8008  11.146  3.1614 13.930  2.9630 -2.783957      4.332901  
1 1 1 10 28 15 o 24.623  1.5299 6.4980  0.6787  7.0422  0.8222  5.3339  1.2025  26.426  1.5557 22.820  2.6347 3.605579       3.059710  
1 1 1 10 28 16 o 27.803  1.3209 7.5668  0.6940  7.0601  0.8404  8.6539  1.2310  26.441  1.5891 29.166  2.1103 -2.724424      2.641700  
1 1 1 10 28 17 o 64.542  0.8973 41.766  1.0098  41.579  1.1692  42.313  2.0033  64.368  0.9082 64.716  1.5478 -0.3478470     1.794571  
1 1 1 10 28 18 o 28.643  1.0189 8.2798  0.5671  8.2663  0.7210  8.3017  0.9181  28.645  1.2585 28.641  1.6028 0.4192352E-02  2.037874  
1 1 1 10 28 19 o 23.239  1.1862 5.5305  0.5344  5.6825  0.6827  5.2900  0.8588  23.702  1.4401 22.776  1.8852 0.9254150      2.372362  
1 1 1 10 28 20 o 16.442  1.7472 3.0334  0.5202  3.5886  0.6711  2.1981  0.8232  18.735  1.7912 14.149  3.0004 4.585906       3.494377  
1 1 1 10 28 21 o 20.949  1.2829 4.3950  0.5285  3.9456  0.6764  5.0993  0.8468  19.633  1.7225 22.264  1.9017 -2.630472      2.565864  
1 1 1 10 28 22 o 25.893  1.1116 6.7275  0.5623  6.3205  0.7130  7.3966  0.9143  24.922  1.4305 26.864  1.7018 -1.941944      2.223145  
1 1 1 10 28 23 o 16.149  1.8975 2.8609  0.5874  2.3479  0.8505  3.3288  0.8123  14.482  3.0338 17.815  2.2799 -3.332062      3.794977  
1 1 1 10 28 24 o 24.548  1.1933 6.3053  0.5690  6.7022  0.7380  5.7232  0.8937  25.613  1.4406 23.483  1.9027 2.129173       2.386589  
1 1 1 10 28 25 o 12.352  2.1779 1.7676  0.5278  1.7406  0.6774  1.8094  0.8423  12.360  2.8041 12.345  3.3332 0.1439571E-01  4.355801  
1 1 1 10 28 26 o 12.239  2.1823 1.7844  0.5240  1.8064  0.6622  1.7475  0.8571  12.538  2.7175 11.941  3.4154 0.5971537      4.364649  
1 1 1 10 28 27 o 8.0681  2.2137 0.6155  0.5147  0.7644  0.6550  0.3751  0.8324  8.4280  3.0348 7.7081  3.2237 0.7198815      4.427408  
1 1 1 10 28 28 o 7.3379  2.1669 0.3426  0.5156  0.2367  0.6520  0.5192  0.8424  6.7185  2.8335 7.9573  3.2790 -1.238739      4.333703  
1 1 1 10 28 29 o 7.7959  2.4464 0.2523  0.7115  0.3990  0.8248  -0.1746 1.4072  7.5700  3.1895 8.0218  3.7104 -0.4517550     4.892796  
1 1 1 10 28 30 o 10.883  2.6087 1.6915  0.6753  1.7664  0.8471  1.5609  1.1187  11.392  3.4347 10.374  3.9273 1.017176       5.217378  
1 1 1 10 28 31 o 6.4230  2.0402 0.0379  0.5319  0.0626  0.6696  -0.0045 0.8753  6.1679  2.7321 6.6782  3.0307 -0.5103025     4.080363  
1 1 1 10 28 32 o 9.5334  2.3728 1.2467  0.5462  1.1092  0.6826  1.4916  0.9109  9.0615  3.1138 10.005  3.5811 -0.9439173     4.745553  
1 1 1 10 29 0  o 86.484  1.5851 75.061  2.7396  75.061  2.7396  75.061  2.7396  86.484  1.5851 86.484  1.5851 0.000000       0.000000  
1 1 1 10 29 1  o 30.586  1.1830 9.4113  0.7227  9.4682  0.9984  9.3487  1.0475  30.688  1.6268 30.484  1.7180 0.2037678      2.366033  
1 1 1 10 29 2  o 122.017 1.0014 149.387 2.4422  146.733 3.3828  152.277 3.5295  120.892 1.3991 123.142 1.4331 -2.250710      2.002822  
1 1 1 10 29 3  o 41.854  0.9957 17.558  0.8325  16.993  1.1438  18.195  1.2141  41.142  1.3901 42.567  1.4261 -1.425201      1.991492  
1 1 1 10 29 4  o 58.468  0.8010 34.245  0.9253  34.470  1.4262  34.082  1.2159  58.622  1.2164 58.315  1.0426 0.3072510      1.602050  
1 1 1 10 29 5  o 67.512  0.7115 45.670  0.9606  46.319  1.3651  45.034  1.3520  67.987  1.0040 67.037  1.0084 0.9498138      1.422978  
1 1 1 10 29 6  o 33.504  0.8996 11.247  0.6022  10.617  0.8351  11.930  0.8694  32.526  1.2837 34.482  1.2606 -1.955647      1.799165  
1 1 1 10 29 7  o 56.297  0.7740 31.896  0.8643  32.790  1.1599  30.781  1.2959  57.197  1.0140 55.397  1.1696 1.800861       1.547956  
1 1 1 10 29 8  o 65.348  0.7207 42.797  0.9052  42.760  1.1328  42.862  1.5054  65.332  0.8670 65.365  1.1515 -0.3266907E-01 1.441414  
1 1 1 10 29 9  o 25.098  1.1265 6.2654  0.5460  6.0586  0.6828  6.6322  0.9092  24.551  1.3906 25.646  1.7727 -1.094955      2.253053  
1 1 1 10 29 10 o 27.598  1.0187 7.6927  0.5417  7.7764  0.6823  7.5500  0.8908  27.825  1.2260 27.371  1.6273 0.4536381      2.037465  
1 1 1 10 29 11 o 28.616  1.0798 8.2144  0.6147  7.9313  0.8220  8.5735  0.9259  28.067  1.4643 29.164  1.5874 -1.096746      2.159688  
1 1 1 10 29 12 o 36.435  1.1441 13.446  0.7544  13.516  0.8953  13.274  1.4012  36.669  1.2207 36.200  1.9354 0.4695435      2.288216  
1 1 1 10 29 13 o 10.021  2.4135 0.6058  0.5982  0.0218  0.7245  1.8564  1.0602  6.9313  2.9575 13.111  3.8147 -6.179285      4.826916  
1 1 1 10 29 14 o 33.108  1.1750 11.485  0.7183  12.236  0.8803  9.9881  1.2428  34.865  1.2624 31.351  1.9821 3.514364       2.349944  
1 1 1 10 29 15 o 32.043  1.2159 10.129  0.7220  9.7008  0.8626  11.131  1.3195  31.013  1.3906 33.072  1.9949 -2.058680      2.431753  
1 1 1 10 29 16 o 43.573  0.8022 19.091  0.6760  19.052  0.8532  19.157  1.1080  43.548  0.9796 43.598  1.2707 -0.5037308E-01 1.604462  
1 1 1 10 29 17 o 16.041  1.5942 2.6234  0.4985  2.5388  0.6332  2.7612  0.8084  15.752  2.0100 16.331  2.4750 -0.5797634     3.188358  
1 1 1 10 29 18 o 10.418  2.1448 1.2143  0.4824  1.4290  0.6153  0.8716  0.7773  11.441  2.7242 9.3944  3.3135 2.046773       4.289601  
1 1 1 10 29 19 o 21.957  1.2339 4.7220  0.5289  3.9645  0.6658  6.0182  0.8709  19.689  1.6907 24.224  1.7976 -4.534494      2.467812  
1 1 1 10 29 20 o 30.742  1.0389 9.5041  0.6341  8.6674  0.8371  10.630  0.9711  29.187  1.4340 32.296  1.5035 -3.108688      2.077734  
1 1 1 10 29 21 o 22.672  1.2397 5.2278  0.5481  5.0303  0.6960  5.5503  0.8895  22.177  1.5692 23.167  1.9197 -0.9900017     2.479408  
1 1 1 10 29 22 o 30.057  1.1253 9.2392  0.6748  10.186  0.9797  8.3838  0.9310  31.537  1.5532 28.577  1.6288 2.959770       2.250668  
1 1 1 10 29 23 o 20.135  1.5794 4.3189  0.6212  5.4741  0.8955  3.2474  0.8625  22.878  1.9571 17.392  2.4795 5.486462       3.158830  
1 1 1 10 29 24 o 13.990  1.9454 2.2294  0.5229  2.3132  0.6788  2.1070  0.8201  14.630  2.3198 13.351  3.1237 1.279037       3.890901  
1 1 1 10 29 25 o 12.253  2.2376 1.7837  0.5749  1.1486  0.7933  2.4863  0.8344  9.8939  3.3578 14.611  2.9586 -4.717615      4.475266  
1 1 1 10 29 26 o 9.0936  2.2308 0.9702  0.5092  1.1918  0.6616  0.6480  0.7977  9.9509  3.0424 8.2363  3.2635 1.714648       4.461635  
1 1 1 10 29 27 o 13.201  2.2128 2.4139  0.6198  3.0780  0.7588  1.0831  1.0742  16.734  2.2673 9.6668  3.8007 7.067548       4.425598  
1 1 1 10 29 28 o 13.295  2.7718 1.8881  0.7313  1.1223  0.8380  4.3330  1.4973  9.4410  3.4293 17.149  4.3556 -7.708417      5.543602  
1 1 1 10 29 29 o 5.4127  1.8675 -1.0301 0.5992  -1.1151 0.7320  -0.8575 1.0431  4.7069  2.3052 6.1185  2.9389 -1.411628      3.735086  
1 1 1 10 29 30 o 7.2966  2.1170 0.4742  0.5283  0.8369  0.6715  -0.1151 0.8560  8.2100  3.0574 6.3832  2.9290 1.826788       4.233995  
1 1 1 10 29 31 o 14.791  1.9920 2.5465  0.5611  1.8114  0.6942  3.9312  0.9528  11.699  2.9625 17.884  2.6638 -6.184987      3.984014  
1 1 1 10 30 0  o 48.119  1.0790 23.225  1.0372  23.225  1.0372  23.225  1.0372  48.119  1.0790 48.119  1.0790 0.000000       0.000000  
1 1 1 10 30 1  o 86.541  0.7375 75.059  1.2760  77.005  1.8361  73.241  1.7745  87.624  1.0477 85.458  1.0383 2.166122       1.475017  
1 1 1 10 30 2  o 30.490  1.0981 9.3181  0.6540  9.1770  0.8362  9.5402  1.0494  30.215  1.3838 30.766  1.7055 -0.5507240     2.196268  
1 1 1 10 30 3  o 12.943  2.2730 1.7468  0.6240  0.8622  0.8587  2.7367  0.9083  9.7705  3.4790 16.115  2.9261 -6.344639      4.545930  
1 1 1 10 30 4  o 50.852  0.9086 25.990  0.9232  26.173  1.2795  25.792  1.3333  51.045  1.2534 50.659  1.3159 0.3851776      1.817299  
1 1 1 10 30 5  o 73.813  0.8673 54.589  1.2774  52.811  1.7370  56.683  1.8851  72.516  1.1977 75.111  1.2549 -2.595222      1.734690  
1 1 1 10 30 6  o 34.948  1.0963 12.285  0.7642  12.043  1.0395  12.570  1.1274  34.581  1.5030 35.314  1.5963 -0.7329865     2.192552  
1 1 1 10 30 7  o 56.233  0.8983 31.746  1.0086  31.089  1.3812  32.498  1.4765  55.617  1.2417 56.850  1.2986 -1.233025      1.796668  
1 1 1 10 30 8  o 25.537  1.4498 6.8077  0.6589  7.0589  0.7806  6.1853  1.2287  26.469  1.4745 24.606  2.4968 1.863041       2.899652  
1 1 1 10 30 9  o 39.149  1.0932 15.817  0.7746  16.337  0.9261  14.606  1.4131  40.321  1.1484 37.977  1.8604 2.344780       2.186337  
1 1 1 10 30 10 o 42.593  1.0328 18.669  0.8007  19.240  0.9606  17.368  1.4497  43.760  1.0975 41.426  1.7498 2.334484       2.065511  
1 1 1 10 30 11 o 8.0553  2.3519 0.2818  0.5829  0.3675  0.6988  0.0857  1.0569  7.7210  3.0560 8.3896  3.5757 -0.6685944     4.703757  
1 1 1 10 30 12 o 15.387  2.1169 2.4171  0.5875  2.2843  0.6976  2.7412  1.0898  14.934  2.3355 15.839  3.5313 -0.9049444     4.233721  
1 1 1 10 30 13 o 10.223  2.3665 1.0782  0.5198  1.1492  0.5993  0.8628  1.0443  10.353  2.8191 10.093  3.8020 0.2597580      4.733096  
1 1 1 10 30 14 o 12.116  2.0498 1.5763  0.4768  1.5401  0.5974  1.6398  0.7913  11.983  2.5670 12.248  3.1964 -0.2651281     4.099577  
1 1 1 10 30 15 o 25.620  1.0817 6.7123  0.5347  6.8638  0.6775  6.4620  0.8710  26.059  1.2999 25.182  1.7293 0.8771935      2.163400  
1 1 1 10 30 16 o 28.900  0.9990 8.5545  0.5567  8.7891  0.7056  8.1677  0.9060  29.489  1.1963 28.310  1.6002 1.179476       1.997952  
1 1 1 10 30 17 o 24.827  1.1169 6.2514  0.5384  6.1404  0.6813  6.4361  0.8785  24.591  1.3852 25.063  1.7526 -0.4715023     2.233894  
1 1 1 10 30 18 o 15.317  1.7331 2.5249  0.4978  2.6087  0.6325  2.3884  0.8071  15.884  1.9910 14.749  2.8373 1.134669       3.466116  
1 1 1 10 30 19 o 23.392  1.2015 5.6997  0.5428  5.9697  0.6941  5.2748  0.8708  24.203  1.4340 22.581  1.9281 1.622368       2.402904  
1 1 1 10 30 20 o 22.119  1.2664 5.0620  0.5429  5.1061  0.6903  4.9906  0.8791  22.333  1.5455 21.905  2.0067 0.4275093      2.532861  
1 1 1 10 30 21 o 11.026  2.3867 1.4011  0.5827  1.6636  0.8244  1.1391  0.8236  11.945  3.3284 10.107  3.4215 1.837298       4.773346  
1 1 1 10 30 22 o 29.039  1.1842 8.7757  0.6876  8.9808  0.9690  8.5677  0.9758  29.399  1.6480 28.679  1.7012 0.7194557      2.368487  
1 1 1 10 30 23 o 26.534  1.1307 7.3287  0.5822  7.3455  0.7408  7.3016  0.9418  26.701  1.3872 26.367  1.7858 0.3337059      2.261320  
1 1 1 10 30 24 o 7.1293  2.1173 0.2559  0.4991  0.1393  0.6366  0.4418  0.8039  6.4803  2.7689 7.7782  3.2039 -1.297937      4.234614  
1 1 1 10 30 25 o 8.2114  2.2468 0.6777  0.5370  0.8952  0.7191  0.4036  0.8074  8.8295  3.1798 7.5933  3.1752 1.236185       4.493692  
1 1 1 10 30 26 o 7.4811  2.4088 -0.1972 0.6967  -0.5141 0.8152  0.6612  1.3417  5.8699  2.7515 9.0924  3.9546 -3.222467      4.817638  
1 1 1 10 30 27 o 7.4346  2.3313 0.2469  0.6875  0.5773  0.7988  -0.6968 1.3501  7.7659  3.1955 7.1033  3.3953 0.6626453      4.662574  
1 1 1 10 30 28 o 9.4691  2.3215 1.1672  0.5313  1.1902  0.6779  1.1305  0.8553  9.6193  3.1022 9.3190  3.4544 0.3003111      4.642903  
1 1 1 10 30 29 o 9.9837  2.3342 1.4081  0.5410  1.4768  0.6740  1.2837  0.9070  10.515  3.0357 9.4520  3.5466 1.063414       4.668405  
1 1 1 10 30 30 o 7.3283  2.1902 0.5477  0.5401  0.5820  0.6686  0.4834  0.9164  7.2537  2.9438 7.4028  3.2437 -0.1491466     4.380366  
1 1 1 10 31 0  o 20.346  1.8730 4.2702  0.7501  4.2702  0.7501  4.2702  0.7501  20.346  1.8730 20.346  1.8730 0.000000       0.000000  
1 1 1 10 31 1  o 36.975  0.8374 13.742  0.6189  14.355  0.8805  13.143  0.8702  37.793  1.1649 36.156  1.2034 1.636738       1.674892  
1 1 1 10 31 2  o 14.721  1.7730 2.2789  0.5023  2.7480  0.7092  1.8069  0.7114  16.434  2.1578 13.009  2.8138 3.424673       3.545940  
1 1 1 10 31 3  o 15.727  1.6441 2.5658  0.5004  2.1488  0.7011  2.9989  0.7145  14.279  2.5467 17.175  2.0801 -2.896527      3.288198  
1 1 1 10 31 4  o 34.242  0.8730 11.774  0.5970  10.901  0.8269  12.724  0.8628  32.916  1.2560 35.569  1.2129 -2.652859      1.746074  
1 1 1 10 31 5  o 13.108  1.9670 1.8283  0.5011  1.4717  0.6904  2.2255  0.7285  11.703  2.9488 14.513  2.6041 -2.810508      3.934048  
1 1 1 10 31 6  o 39.665  0.8170 15.794  0.6475  14.935  0.8960  16.732  0.9369  38.538  1.1624 40.793  1.1484 -2.255371      1.634051  
1 1 1 10 31 7  o 61.596  0.7882 38.202  0.9631  37.673  1.4525  38.617  1.2867  61.193  1.1868 61.999  1.0377 -0.8058624     1.576480  
1 1 1 10 31 8  o 45.094  0.7775 20.448  0.7011  20.792  0.9891  20.100  0.9940  45.478  1.0875 44.710  1.1116 0.7680855      1.555055  
1 1 1 10 31 9  o 24.117  1.1220 5.9846  0.5207  6.2913  0.6627  5.4899  0.8417  24.980  1.3265 23.254  1.8099 1.726526       2.243986  
1 1 1 10 31 10 o 26.382  1.0369 6.9247  0.5302  6.6083  0.6650  7.4765  0.8783  25.598  1.2990 27.166  1.6166 -1.567062      2.073851  
1 1 1 10 31 11 o 21.979  1.1770 4.9198  0.5006  4.9626  0.6344  4.8491  0.8149  22.150  1.4321 21.808  1.8683 0.3419781      2.354008  
1 1 1 10 31 12 o 25.086  1.0917 6.3435  0.5267  6.2231  0.6573  6.5595  0.8804  24.806  1.3250 25.366  1.7354 -0.5599632     2.183389  
1 1 1 10 31 13 o 6.8714  2.0446 0.0943  0.4663  -0.0407 0.5902  0.3185  0.7607  6.0477  2.6265 7.6952  3.1342 -1.647442      4.089207  
1 1 1 10 31 14 o 40.626  0.8228 16.508  0.6474  16.007  0.8137  17.371  1.0687  39.845  1.0211 41.407  1.2905 -1.561928      1.645593  
1 1 1 10 31 15 o 7.4802  2.1129 0.3258  0.4657  0.1882  0.5873  0.5586  0.7641  6.6275  2.7357 8.3329  3.2209 -1.705464      4.225860  
1 1 1 10 31 16 o 7.8613  2.1192 0.5065  0.4742  0.7253  0.6045  0.1563  0.7647  8.4716  2.9285 7.2511  3.0639 1.220540       4.238327  
1 1 1 10 31 17 o 6.5684  2.0122 0.0031  0.4753  -0.0471 0.6056  0.0837  0.7669  6.0643  2.6473 7.0725  3.0311 -1.008204      4.024354  
1 1 1 10 31 18 o 10.683  2.1617 1.3146  0.4873  1.4740  0.6171  1.0507  0.7941  11.505  2.7212 9.8608  3.3595 1.644569       4.323308  
1 1 1 10 31 19 o 8.1077  2.1948 0.5613  0.4850  0.4639  0.6129  0.7245  0.7933  7.4710  2.8853 8.7444  3.3081 -1.273445      4.389566  
1 1 1 10 31 20 f 7.1179  2.1241 0.1151  0.5290  -0.2584 0.7062  0.5927  0.7986  5.9758  2.7147 8.2600  3.2678 -2.284191      4.248247  
1 1 1 10 31 21 f 9.8254  2.3569 1.0859  0.5789  0.6027  0.8144  1.5793  0.8230  8.2630  3.2901 11.388  3.3756 -3.124896      4.713750  
1 1 1 10 31 22 o 13.078  2.0498 1.9861  0.5114  1.9402  0.6507  2.0601  0.8268  13.070  2.5814 13.086  3.1848 -0.1646137E-01 4.099587  
1 1 1 10 31 23 o 8.5407  2.2499 0.8062  0.5138  0.9004  0.6556  0.6562  0.8273  8.8050  3.0492 8.2763  3.3092 0.5286856      4.499843  
1 1 1 10 31 24 o 7.5526  2.3956 0.0268  0.6160  -0.1324 0.6945  0.6137  1.3333  6.0438  2.7235 9.0614  3.9418 -3.017622      4.791150  
1 1 1 10 31 25 o 8.0701  2.4976 0.2856  0.6736  0.0077  0.7798  1.1027  1.3371  6.5282  2.9157 9.6120  4.0560 -3.083769      4.995185  
1 1 1 10 31 26 o 7.9770  2.2570 0.6727  0.5526  0.8379  0.7236  0.4415  0.8558  8.3966  3.1644 7.5575  3.2193 0.8391171      4.514097  
1 1 1 10 31 27 o 6.5535  2.0578 0.0089  0.5242  -0.3113 0.6583  0.5640  0.8667  5.3889  2.5098 7.7182  3.2616 -2.329363      4.115503  
1 1 1 10 31 28 o 6.8768  2.1073 0.3349  0.5294  0.4308  0.6638  0.1671  0.8777  6.9154  2.8846 6.8382  3.0727 0.7724476E-01  4.214553  
1 1 1 10 31 29 o 7.2679  2.0804 0.5157  0.5413  1.0722  0.6794  -0.4509 0.8955  8.7085  3.0953 5.8273  2.7806 2.881135       4.160813  
1 1 1 10 32 0  f 6.3714  3.5635 0.5825  0.6712  0.5825  0.6712  0.5825  0.6712  6.3714  3.5635 6.3714  3.5635 0.000000       0.000000  
1 1 1 10 32 1  o 47.689  0.7480 22.861  0.7134  22.634  1.0026  23.094  1.0153  47.449  1.0565 47.928  1.0591 -0.4789963     1.496006  
1 1 1 10 32 2  f 21.429  1.2311 4.6591  0.5276  4.6768  0.7416  4.6409  0.7507  21.472  1.7268 21.385  1.7551 0.8762550E-01  2.462198  
1 1 1 10 32 3  o 20.774  1.2562 4.3846  0.5216  4.5460  0.7357  4.2215  0.7395  21.165  1.7381 20.382  1.8140 0.7827225      2.512305  
1 1 1 10 32 4  o 32.396  0.8953 10.580  0.5801  10.574  0.8163  10.586  0.8244  32.388  1.2602 32.404  1.2721 -0.1600266E-01 1.790620  
1 1 1 10 32 5  o 25.082  1.0462 6.3654  0.5247  6.2032  0.7417  6.5278  0.7424  24.759  1.4978 25.406  1.4610 -0.6466961     2.092392  
1 1 1 10 32 6  o 13.062  1.9313 1.8402  0.4887  2.0342  0.6931  1.6483  0.6893  13.795  2.6070 12.328  2.8502 1.466920       3.862701  
1 1 1 10 32 7  o 16.960  1.4731 2.9539  0.4993  3.0832  0.7072  2.8253  0.7051  17.339  2.0393 16.580  2.1262 0.7587624      2.946129  
1 1 1 10 32 8  o 32.624  0.8999 10.721  0.5859  9.8084  0.8040  11.753  0.8554  31.145  1.2908 34.104  1.2541 -2.958958      1.799702  
1 1 1 10 32 9  o 40.264  0.8568 16.296  0.6855  15.638  0.9112  17.152  1.0404  39.353  1.1577 41.176  1.2633 -1.823135      1.713541  
1 1 1 10 32 10 o 13.146  1.9194 1.8667  0.4724  1.8213  0.5903  1.9474  0.7878  13.040  2.3493 13.252  3.0361 -0.2122002     3.838862  
1 1 1 10 32 11 o 28.715  0.9732 8.1924  0.5428  7.6661  0.6810  9.1090  0.8988  27.519  1.2374 29.911  1.5024 -2.392073      1.946324  
1 1 1 10 32 12 o 46.250  0.7787 21.510  0.6967  21.225  0.8776  21.995  1.1459  45.896  0.9561 46.605  1.2293 -0.7094383     1.557375  
1 1 1 10 32 13 o 19.385  1.3502 3.9030  0.5051  3.9756  0.6399  3.7831  0.8226  19.710  1.6232 19.060  2.1580 0.6495781      2.700309  
1 1 1 10 32 14 o 26.586  1.0409 6.9850  0.5372  6.3373  0.6707  8.1442  0.8972  24.964  1.3434 28.207  1.5905 -3.242430      2.081877  
1 1 1 10 32 15 o 38.018  0.9433 14.380  0.6582  13.905  0.7820  15.535  1.2187  37.088  1.0543 38.949  1.5645 -1.861160      1.886582  
1 1 1 10 32 16 o 7.8937  2.1475 0.5286  0.4801  0.6791  0.6037  0.2698  0.7918  8.2319  2.9185 7.5555  3.1510 0.6763983      4.294949  
1 1 1 10 32 17 o 22.840  1.2003 5.2976  0.5329  4.9656  0.6697  5.8702  0.8796  21.963  1.5247 23.718  1.8543 -1.754974      2.400671  
1 1 1 10 32 18 o 9.5889  2.1956 0.8931  0.4928  0.4323  0.6172  1.7040  0.8187  7.2887  2.8761 11.889  3.3183 -4.600367      4.391209  
1 1 1 10 32 19 o 8.0561  2.2291 0.5853  0.5259  0.7309  0.7147  0.4133  0.7766  8.4384  3.1520 7.6739  3.1530 0.7645283      4.458260  
1 1 1 10 32 20 o 7.4520  2.1514 0.1914  0.5540  -0.4822 0.7730  0.9026  0.7942  5.8405  2.7200 9.0634  3.3340 -3.222939      4.302808  
1 1 1 10 32 21 o 7.5592  2.1515 0.4768  0.5101  0.7007  0.6470  0.1090  0.8292  8.0970  3.0039 7.0215  3.0810 1.075552       4.303040  
1 1 1 10 32 22 f 8.6472  2.4649 0.7543  0.6133  0.8963  0.6865  0.1931  1.3646  8.8032  3.1131 8.4913  3.8225 0.3119001      4.929788  
1 1 1 10 32 23 o 6.5615  2.2010 -0.5184 0.6654  -0.5864 0.7704  -0.3186 1.3203  5.5484  2.6189 7.5746  3.5381 -2.026217      4.401933  
1 1 1 10 32 24 o 6.7688  2.1988 -0.0327 0.6252  0.2039  0.7031  -0.9266 1.3666  6.6283  2.8726 6.9094  3.3298 -0.2811384     4.397603  
1 1 1 10 32 25 o 6.8842  2.1157 0.2268  0.5235  0.1057  0.6568  0.4377  0.8668  6.2401  2.7402 7.5283  3.2243 -1.288194      4.231404  
1 1 1 10 32 26 o 11.565  2.2368 1.9089  0.5486  2.1815  0.6899  1.4403  0.9047  13.230  2.7008 9.8989  3.5664 3.331359       4.473633  
1 1 1 10 32 27 o 15.551  1.9977 3.1531  0.5679  3.3415  0.7082  2.8138  0.9504  17.075  2.0739 14.026  3.4151 3.049074       3.995445  
1 1 1 10 33 0  o 4.7387  3.0687 0.0526  0.6650  0.0526  0.6650  0.0526  0.6650  4.7387  3.0687 4.7387  3.0687 0.000000       0.000000  
1 1 1 10 33 1  o 15.218  1.6245 2.4095  0.4942  2.3399  0.7024  2.4777  0.6953  14.989  2.3432 15.447  2.2507 -0.4588337     3.248999  
1 1 1 10 33 2  o 28.183  0.9822 8.0540  0.5534  8.3235  0.7948  7.8004  0.7711  28.641  1.3875 27.725  1.3906 0.9153500      1.964378  
1 1 1 10 33 3  o 20.901  1.2485 4.4586  0.5176  3.7284  0.7105  5.2848  0.7557  19.055  1.8643 22.747  1.6611 -3.692596      2.496945  
1 1 1 10 33 4  o 19.977  1.2737 4.1032  0.5070  4.4680  0.7140  3.7322  0.7201  20.900  1.7082 19.054  1.8896 1.845747       2.547301  
1 1 1 10 33 5  o 19.814  1.2920 4.0313  0.5119  3.9434  0.7264  4.1179  0.7213  19.592  1.8539 20.036  1.8001 -0.4440556     2.584049  
1 1 1 10 33 6  o 16.047  1.5484 2.6749  0.4968  2.6857  0.6949  2.6636  0.7105  16.088  2.1597 16.005  2.2195 0.8266258E-01  3.096802  
1 1 1 10 33 7  o 32.239  0.9206 10.538  0.5933  10.087  0.8334  11.001  0.8448  31.534  1.3215 32.945  1.2821 -1.411001      1.841257  
1 1 1 10 33 8  o 18.344  1.4792 3.5404  0.5336  3.8977  0.7192  3.1028  0.7959  19.461  1.8479 17.227  2.3102 2.234106       2.958322  
1 1 1 10 33 9  o 21.565  1.2192 4.7850  0.5213  4.0275  0.7286  5.5795  0.7461  19.772  1.8424 23.357  1.5972 -3.585045      2.438319  
1 1 1 10 33 10 o 12.968  1.9304 1.9179  0.4737  2.1453  0.5930  1.5169  0.7876  14.367  2.0639 11.569  3.2629 2.798203       3.860867  
1 1 1 10 33 11 o 28.316  0.9979 8.1666  0.5463  8.1555  0.6896  8.1853  0.8950  28.358  1.2159 28.274  1.5828 0.8467293E-01  1.995894  
1 1 1 10 33 12 o 11.117  1.9450 1.4814  0.4803  2.0712  0.6085  0.5064  0.7823  14.066  2.1630 8.1673  3.2333 5.898769       3.890033  
1 1 1 10 33 13 o 27.642  1.0254 7.7983  0.5485  7.7480  0.6926  7.8830  0.8982  27.601  1.2547 27.684  1.6222 -0.8385658E-01 2.050798  
1 1 1 10 33 14 o 8.9560  2.1623 0.8765  0.4710  1.0349  0.5979  0.6174  0.7648  9.5813  2.8847 8.3308  3.2218 1.250484       4.324541  
1 1 1 10 33 15 o 9.0558  2.2078 0.8738  0.4733  0.7447  0.5968  1.0927  0.7771  8.3435  2.9074 9.7681  3.3234 -1.424614      4.415640  
1 1 1 10 33 16 o 11.541  2.0875 1.6220  0.4858  1.8465  0.6178  1.2583  0.7863  12.808  2.5010 10.274  3.3429 2.534377       4.174937  
1 1 1 10 33 17 o 11.065  2.1899 1.4143  0.4903  1.2717  0.6160  1.6610  0.8099  10.433  2.8655 11.696  3.3122 -1.263194      4.379714  
1 1 1 10 33 18 o 8.4746  2.2531 0.6606  0.5320  0.2776  0.7028  1.1745  0.8142  7.0508  2.9562 9.8985  3.4010 -2.847704      4.506194  
1 1 1 10 33 19 o 15.332  2.1850 2.8755  0.6498  2.3916  0.9741  3.2633  0.8722  13.648  3.5397 17.017  2.5627 -3.368620      4.369997  
1 1 1 10 33 20 o 7.0858  2.3098 -0.4096 0.5978  -0.6934 0.6708  0.6851  1.3174  5.0150  2.3962 9.1566  3.9496 -4.141579      4.619629  
1 1 1 10 33 21 o 9.8892  2.4001 1.3213  0.6740  1.8462  0.7798  -0.2296 1.3405  12.056  3.1856 7.7223  3.5908 4.333751       4.800184  
1 1 1 10 33 22 o 9.6470  2.5923 1.2094  0.6312  1.2032  0.7109  1.2324  1.3715  9.6224  3.1787 9.6717  4.0958 -0.4936695E-01 5.184558  
1 1 1 10 33 23 o 7.9586  2.2397 0.6714  0.5208  0.6054  0.6585  0.7815  0.8510  7.5785  2.9771 8.3387  3.3470 -0.7601929     4.479431  
1 1 1 10 33 24 o 9.4839  2.2805 1.2605  0.5317  1.4459  0.6683  0.9407  0.8776  10.422  3.0274 8.5459  3.4114 1.875977       4.560996  
1 1 1 10 33 25 o 20.312  1.4967 4.4665  0.5891  3.6936  0.7307  5.9019  0.9957  18.053  2.0236 22.572  2.2057 -4.519047      2.993352  
1 1 1 10 34 0  o 8.3036  3.7849 1.0563  0.6775  1.0563  0.6775  1.0563  0.6775  8.3036  3.7849 8.3036  3.7849 0.000000       0.000000  
1 1 1 10 34 1  o 11.042  2.0221 1.3402  0.4798  0.7093  0.6701  2.0041  0.6874  8.5428  3.0703 13.541  2.6322 -4.998183      4.044114  
1 1 1 10 34 2  o 11.427  2.0436 1.4556  0.4747  1.1084  0.6650  1.8165  0.6779  10.020  3.0477 12.834  2.7235 -2.813960      4.087244  
1 1 1 10 34 3  o 21.406  1.2152 4.7256  0.5167  5.3477  0.7314  4.1055  0.7302  22.856  1.6000 19.955  1.8295 2.900814       2.430478  
1 1 1 10 34 4  o 12.435  1.9305 1.6976  0.4807  2.1883  0.6838  1.2184  0.6758  14.419  2.3713 10.452  3.0469 3.967027       3.860908  
1 1 1 10 34 5  o 28.498  0.9951 8.2770  0.5669  8.0517  0.8045  8.4993  0.7991  28.104  1.4313 28.893  1.3828 -0.7890682     1.990161  
1 1 1 10 34 6  o 49.961  0.7647 25.163  0.7628  27.067  1.1141  23.483  1.0466  51.737  1.0767 48.186  1.0860 3.551441       1.529331  
1 1 1 10 34 7  o 15.356  1.6550 2.4824  0.5078  2.3447  0.7037  2.6321  0.7335  14.906  2.3605 15.807  2.3203 -0.9009495     3.309966  
1 1 1 10 34 8  o 18.740  1.3299 3.6430  0.4980  3.7512  0.6976  3.5306  0.7111  19.040  1.8319 18.439  1.9283 0.6017036      2.659772  
1 1 1 10 34 9  o 17.679  1.4229 3.2688  0.5017  2.9823  0.7071  3.5592  0.7119  16.866  2.0962 18.492  1.9248 -1.626213      2.845883  
1 1 1 10 34 10 o 12.038  1.8700 1.4334  0.5139  0.2523  0.6723  3.0939  0.7971  7.0417  2.9179 17.035  2.3396 -9.992863      3.740037  
1 1 1 10 34 11 o 7.8396  2.1397 0.4751  0.4621  0.2765  0.5747  0.8384  0.7774  6.7016  2.7260 8.9777  3.2989 -2.276138      4.279454  
1 1 1 10 34 12 o 19.966  1.3568 4.4441  0.5044  5.1570  0.6460  3.3309  0.8072  22.363  1.4444 17.570  2.2972 4.792509       2.713526  
1 1 1 10 34 13 o 9.1154  2.1702 0.9562  0.4690  1.0737  0.5864  0.7475  0.7814  9.6267  2.8486 8.6041  3.2749 1.022674       4.340438  
1 1 1 10 34 14 o 12.525  1.9827 1.8432  0.4792  1.9858  0.6009  1.5939  0.7945  13.579  2.2126 11.472  3.2906 2.106802       3.965316  
1 1 1 10 34 15 o 6.5771  1.9470 0.0954  0.4739  0.5549  0.6018  -0.6543 0.7688  7.5935  2.8788 5.5608  2.6223 2.032695       3.894080  
1 1 1 10 34 16 o 6.0456  1.8636 -0.1743 0.4791  0.4366  0.6089  -1.1671 0.7762  7.1601  2.8467 4.9311  2.4059 2.228926       3.727246  
1 1 1 10 34 17 o 8.9714  2.4328 0.7094  0.6212  0.2120  0.7868  1.5323  1.0121  7.0979  3.0568 10.845  3.7854 -3.746860      4.865544  
1 1 1 10 34 18 o 8.1167  2.5602 0.1339  0.8692  0.6589  1.1761  -0.4977 1.2901  8.8392  3.7698 7.3942  3.4652 1.444962       5.120442  
1 1 1 10 34 19 o 8.9724  2.5972 0.5365  0.6572  0.0848  0.7536  1.9716  1.3432  6.5890  2.9110 11.356  4.3021 -4.766651      5.194434  
1 1 1 10 34 20 o 15.544  2.2155 3.1897  0.6243  3.4461  0.7583  2.6500  1.1001  17.546  2.1609 13.541  3.8683 4.005205       4.430928  
1 1 1 10 34 21 o 10.875  2.3159 1.4794  0.5330  1.1469  0.6668  2.0682  0.8873  9.4441  3.0784 12.306  3.4609 -2.862119      4.631858  
1 1 1 10 34 22 o 22.892  1.3266 5.7016  0.5824  5.4532  0.7226  6.1621  0.9838  22.487  1.6067 23.296  2.1114 -0.8092823     2.653233  
1 1 1 10 34 23 o 22.983  1.3686 5.8673  0.5994  5.7482  0.7429  6.0894  1.0144  23.030  1.6130 22.936  2.2115 0.9384537E-01  2.737261  
1 1 1 10 34 24 o 8.2711  2.2525 0.9655  0.5388  1.1254  0.6702  0.6735  0.9057  8.9019  3.0830 7.6404  3.2849 1.261525       4.505034  
1 1 1 10 35 0  o 9.6276  3.7299 1.3352  0.6797  1.3352  0.6797  1.3352  0.6797  9.6276  3.7299 9.6276  3.7299 0.000000       0.000000  
1 1 1 10 35 1  o 6.9370  2.0402 0.2177  0.4700  0.3258  0.6666  0.1108  0.6629  7.2278  2.9373 6.6462  2.8322 0.5815854      4.080330  
1 1 1 10 35 2  o 21.355  1.2317 4.7270  0.5260  4.7676  0.7402  4.6856  0.7476  21.455  1.7250 21.256  1.7586 0.1996422      2.463380  
1 1 1 10 35 3  o 35.412  0.8750 12.764  0.6190  13.675  0.8895  11.909  0.8619  36.649  1.2135 34.176  1.2610 2.472855       1.750057  
1 1 1 10 35 4  o 15.759  1.6907 2.7259  0.5107  3.1712  0.7097  2.2478  0.7355  17.349  2.0454 14.170  2.6925 3.179442       3.381336  
1 1 1 10 35 5  o 33.566  0.9198 11.523  0.6173  11.817  0.8745  11.232  0.8716  34.000  1.2860 33.131  1.3153 0.8694649      1.839543  
1 1 1 10 35 6  o 9.0751  2.0721 0.8076  0.4848  0.1319  0.6722  1.5400  0.6999  6.6703  2.8476 11.480  3.0109 -4.809715      4.144172  
1 1 1 10 35 7  o 28.016  1.0094 8.0804  0.5653  7.8127  0.7859  8.3675  0.8137  27.536  1.4271 28.496  1.4278 -0.9605579     2.018701  
1 1 1 10 35 8  f 9.1476  2.1739 0.9151  0.4956  0.4780  0.7057  1.3405  0.6961  7.6596  3.0586 10.636  3.0900 -2.976016      4.347741  
1 1 1 10 35 9  o 14.013  1.8551 2.2113  0.5079  2.4194  0.7139  1.9980  0.7227  14.895  2.3965 13.131  2.8325 1.764361       3.710240  
1 1 1 10 35 10 o 23.551  1.1780 5.7964  0.5536  6.1972  0.7812  5.3920  0.7848  24.408  1.6003 22.694  1.7291 1.714024       2.355947  
1 1 1 10 35 11 o 20.233  1.3165 4.3701  0.5085  4.4990  0.6385  4.1464  0.8411  20.818  1.5334 19.647  2.1405 1.171047       2.633077  
1 1 1 10 35 12 o 19.555  1.3508 3.9898  0.5104  3.7617  0.6369  4.3990  0.8532  18.924  1.6828 20.186  2.1134 -1.262405      2.701584  
1 1 1 10 35 13 o 12.779  2.0424 2.0040  0.5194  2.3562  0.6800  1.5108  0.8047  14.607  2.3275 10.952  3.3567 3.655287       4.084720  
1 1 1 10 35 14 o 15.017  2.0119 2.5295  0.5508  2.3438  0.6606  2.9533  0.9977  14.607  2.2611 15.427  3.3284 -0.8200512     4.023772  
1 1 1 10 35 15 o 7.0673  2.1897 0.1561  0.5810  0.4640  0.6621  -0.8742 1.2111  7.3547  2.9522 6.7799  3.2348 0.5747395      4.379426  
1 1 1 10 35 16 o 12.524  2.6340 2.3231  0.7791  2.8782  0.9630  1.2716  1.3254  15.054  3.2892 9.9936  4.1148 5.060446       5.267924  
1 1 1 10 35 17 f 11.747  2.8149 2.0553  0.7745  2.0421  0.9544  2.0807  1.3254  12.056  3.6478 11.438  4.2882 0.6186152      5.629822  
1 1 1 10 35 18 o 7.1927  2.1340 0.3916  0.5259  0.5848  0.6749  0.0931  0.8388  7.5684  3.0010 6.8171  3.0349 0.7513638      4.268086  
1 1 1 10 35 19 o 21.936  1.3203 5.1351  0.5625  4.7106  0.7047  5.8805  0.9338  20.898  1.6861 22.973  2.0323 -2.075321      2.640660  
1 1 1 10 35 20 o 9.3752  2.3078 0.6218  0.5491  -0.0984 0.6407  2.6165  1.0662  5.6592  2.5748 13.091  3.8307 -7.432089      4.615571  
1 1 1 10 35 21 o 7.9588  2.2377 0.7870  0.5341  0.8898  0.6719  0.6106  0.8801  8.2554  3.0615 7.6622  3.2643 0.5932465      4.475310  
1 1 1 10 35 22 o 16.410  1.9710 3.6369  0.5718  4.0658  0.7121  2.8583  0.9594  18.954  1.8786 13.866  3.4656 5.088005       3.942010  
1 1 1 10 36 0  o 20.203  1.8602 4.2921  0.7397  4.2921  0.7397  4.2921  0.7397  20.203  1.8602 20.203  1.8602 0.000000       0.000000  
1 1 1 10 36 1  o 13.067  1.9694 1.9705  0.5115  1.4098  0.7215  2.5371  0.7253  10.868  3.1420 15.266  2.3755 -4.397208      3.938888  
1 1 1 10 36 2  o 36.542  0.8906 13.682  0.6506  14.210  0.9282  13.172  0.9123  37.245  1.2461 35.839  1.2728 1.405369       1.781209  
1 1 1 10 36 3  o 33.080  0.9393 11.233  0.6209  11.871  0.8943  10.640  0.8628  33.994  1.3154 32.166  1.3411 1.827667       1.878531  
1 1 1 10 36 4  o 9.3381  2.1877 0.9604  0.4954  0.5689  0.6808  1.4011  0.7223  7.8492  3.0388 10.827  3.1480 -2.977767      4.375455  
1 1 1 10 36 5  o 7.6706  2.1605 0.4840  0.5025  0.6274  0.6957  0.3277  0.7265  8.0508  3.0826 7.2905  3.0280 0.7602797      4.321014  
1 1 1 10 36 6  o 21.744  1.2657 4.9844  0.5503  4.9672  0.7688  5.0024  0.7880  21.718  1.7701 21.770  1.8097 -0.5181313E-01 2.531447  
1 1 1 10 36 7  o 22.474  1.2625 5.3420  0.5669  5.3816  0.7869  5.2992  0.8175  22.590  1.7417 22.358  1.8281 0.2321949      2.525004  
1 1 1 10 36 8  o 15.645  1.7523 2.7599  0.5250  2.1604  0.7269  3.4135  0.7590  13.570  2.7742 17.720  2.1416 -4.150150      3.504673  
1 1 1 10 36 9  o 8.2740  2.2161 0.6018  0.5367  1.2152  0.7908  0.0779  0.7308  9.9265  3.3525 6.6215  2.8991 3.305021       4.432160  
1 1 1 10 36 10 o 9.0620  2.3132 0.9184  0.5654  1.3462  0.7808  0.4466  0.8199  10.391  3.3271 7.7328  3.2145 2.658275       4.626313  
1 1 1 10 36 11 o 7.7703  2.3229 0.3652  0.6522  0.7693  0.7716  -0.6463 1.2208  8.4750  3.2460 7.0656  3.3238 1.409356       4.645854  
1 1 1 10 36 12 o 15.303  2.4126 3.1900  0.6574  3.4282  0.7593  2.4769  1.3136  17.676  2.1477 12.930  4.3209 4.746974       4.825215  
1 1 1 10 36 13 o 21.497  1.7953 4.4712  0.6811  3.6117  0.7734  7.4410  1.4375  18.052  2.1421 24.943  2.8816 -6.890942      3.590560  
1 1 1 10 36 14 o 7.7094  2.2922 0.5352  0.5859  0.7376  0.6680  -0.1395 1.2196  8.0137  3.0345 7.4050  3.4362 0.6087022      4.584311  
1 1 1 10 36 15 o 9.4537  2.4353 1.1376  0.6379  0.5416  0.9392  1.6478  0.8690  7.9400  3.3770 10.967  3.5098 -3.027496      4.870630  
1 1 1 10 36 16 o 10.513  2.4693 1.5334  0.6069  1.6269  0.8623  1.4417  0.8543  10.812  3.4998 10.214  3.4845 0.5979395      4.938661  
1 1 1 10 36 17 o 30.581  1.0740 9.9169  0.6241  9.7260  0.7696  10.284  1.0666  30.462  1.2633 30.700  1.7371 -0.2388401     2.147918  
1 1 1 10 36 18 o 6.3708  2.0310 0.0652  0.5413  0.3302  0.6298  -0.6843 1.0591  6.5727  2.7791 6.1688  2.9627 0.4039240      4.062074  
1 1 1 10 36 19 o 8.3265  2.2486 0.9380  0.5181  1.0020  0.6386  0.8149  0.8862  8.5982  3.0062 8.0547  3.3447 0.5435162      4.497139  
1 1 1 10 37 0  o 21.526  2.0850 4.9502  0.8821  4.9502  0.8821  4.9502  0.8821  21.526  2.0850 21.526  2.0850 0.000000       0.000000  
1 1 1 10 37 1  o 24.387  1.3280 6.3525  0.6476  6.4746  0.9135  6.2292  0.9182  24.643  1.8534 24.132  1.9025 0.5115337      2.656039  
1 1 1 10 37 2  o 14.025  2.1319 2.3696  0.5977  1.6344  0.8352  3.1416  0.8558  11.351  3.4080 16.700  2.5624 -5.349034      4.263857  
1 1 1 10 37 3  o 12.644  2.2620 1.9705  0.5799  1.5561  0.8006  2.4280  0.8411  11.120  3.3362 14.167  3.0556 -3.047073      4.524042  
1 1 1 10 37 4  o 22.655  1.5368 5.6420  0.6834  5.8486  0.8987  5.3586  1.0525  23.357  1.9238 21.953  2.3972 1.403921       3.073696  
1 1 1 10 37 5  o 23.599  1.6067 6.1745  0.7521  6.7975  1.0444  5.5036  1.0839  25.014  2.0877 22.184  2.4428 2.829659       3.213406  
1 1 1 10 37 6  o 25.898  1.4899 7.2987  0.7707  6.9635  1.0578  7.6781  1.1253  25.281  2.0921 26.515  2.1220 -1.234091      2.979863  
1 1 1 10 37 7  o 9.2040  2.4342 0.8768  0.6765  1.6958  0.9353  -0.0219 0.9798  11.260  3.6451 7.1484  3.2273 4.111224       4.868482  
1 1 1 10 37 8  o 15.998  2.2353 3.1502  0.6990  2.3987  0.9464  4.0521  1.0368  13.469  3.4868 18.528  2.7978 -5.059119      4.470531  
1 1 1 10 37 9  o 17.084  2.1334 3.6028  0.7112  3.8055  0.9957  3.3918  1.0161  17.863  2.7870 16.304  3.2309 1.558304       4.266850  
1 1 1 10 37 10 o 15.422  2.1950 3.1014  0.6469  3.5450  0.8430  2.4661  1.0089  17.575  2.3981 13.268  3.6772 4.307182       4.390082  
1 1 1 10 37 11 o 8.8865  2.3352 0.9806  0.5520  1.0572  0.8140  0.9153  0.7511  9.1136  3.3716 8.6594  3.2318 0.4542141      4.670370  
1 1 1 10 37 12 o 7.7152  2.1802 0.5980  0.5272  0.8603  0.6774  0.1952  0.8395  8.4294  3.0812 7.0011  3.0855 1.428308       4.360449  
1 1 1 10 37 13 o 10.903  2.2506 1.6160  0.5187  1.6917  0.6465  1.4794  0.8688  11.584  2.8144 10.222  3.5129 1.362399       4.501236  
1 1 1 10 37 14 o 20.311  1.6127 4.7603  0.6525  4.2368  0.8962  5.3510  0.9519  19.036  2.3539 21.586  2.2050 -2.549295      3.225338  
1 1 1 10 37 15 o 13.301  2.3594 2.4537  0.6286  2.1947  0.8732  2.7325  0.9057  12.436  3.4100 14.166  3.2619 -1.730150      4.718870  
1 1 1 10 37 16 o 15.211  1.9730 2.8434  0.5512  2.6525  0.6695  3.2448  0.9711  15.077  2.2205 15.346  3.2620 -0.2689676     3.946009  
1 1 1 10 38 0  o 23.464  2.0259 5.9095  0.9371  5.9095  0.9371  5.9095  0.9371  23.464  2.0259 23.464  2.0259 0.000000       0.000000  
1 1 1 10 38 1  o 28.527  1.2048 8.7383  0.6866  9.2955  0.9829  8.2074  0.9595  29.455  1.6685 27.599  1.7384 1.856209       2.409544  
1 1 1 10 38 2  o 5.5964  1.8796 -0.6317 0.5712  -0.8900 0.7966  -0.3584 0.8194  5.2060  2.5162 5.9867  2.7929 -0.7807570     3.759165  
1 1 1 10 38 3  o 15.619  1.9683 2.9473  0.5991  3.1934  0.8440  2.6973  0.8506  16.552  2.5494 14.686  2.9996 1.865982       3.936660  
1 1 1 10 38 4  o 9.6379  2.3961 1.2227  0.5748  1.1083  0.8067  1.3405  0.8191  9.2687  3.3649 10.007  3.4121 -0.7382889     4.792193  
1 1 1 10 38 5  o 8.9449  2.3160 1.0020  0.5412  1.0480  0.7788  0.9590  0.7527  9.0888  3.3055 8.8009  3.2449 0.2879095      4.632092  
1 1 1 10 38 6  o 8.9255  2.2943 0.9489  0.5386  1.3758  0.8107  0.6115  0.7207  10.132  3.3945 7.7189  3.0876 2.413300       4.588699  
1 1 1 10 38 7  o 5.8412  1.8945 -0.2201 0.5071  -0.0128 0.7187  -0.4256 0.7156  6.2038  2.7842 5.4787  2.5699 0.7251101      3.788951  
1 1 1 10 38 8  o 7.7916  2.0387 0.4531  0.5089  1.3953  0.7229  -0.4727 0.7166  10.202  3.1928 5.3814  2.5359 4.820437       4.077307  
1 1 1 10 38 9  o 9.2103  2.2326 1.1040  0.5246  0.6306  0.7359  1.5934  0.7481  7.6268  3.0912 10.794  3.2224 -3.167082      4.465297  
1 1 1 10 38 10 o 7.6189  2.0743 0.5093  0.5088  1.2420  0.7169  -0.2343 0.7222  9.5199  3.1920 5.7178  2.6498 3.802098       4.148565  
1 1 1 10 38 11 o 23.251  1.2454 5.9312  0.5781  5.4965  0.8100  6.3823  0.8252  22.319  1.8146 24.182  1.7063 -1.862833      2.490819  
1 1 1 10 38 12 o 8.3650  2.1171 0.3269  0.5620  -0.8282 0.7239  2.0788  0.8916  4.8700  2.3636 11.860  3.5131 -6.990016      4.234170  
1 1 1 10 38 13 o 8.7362  2.4173 1.1133  0.6143  1.1654  0.8566  1.0583  0.8815  8.8819  3.4149 8.5905  3.4222 0.2914038      4.834579  
1 1 1 10 39 0  o 4.9289  3.1931 0.2102  0.7210  0.2102  0.7210  0.2102  0.7210  4.9289  3.1931 4.9289  3.1931 0.000000       0.000000  
1 1 1 10 39 1  f 7.5968  2.1187 0.5611  0.5101  1.1061  0.7282  0.0358  0.7148  9.0254  3.2047 6.1683  2.7722 2.857157       4.237371  
1 1 1 10 39 2  o 14.730  1.8794 2.6645  0.5401  2.4430  0.7623  2.8878  0.7654  13.860  2.8479 15.600  2.4532 -1.740414      3.758811  
1 1 1 10 39 3  o 7.6242  2.1772 0.6500  0.5133  0.7247  0.7213  0.5734  0.7307  7.8247  3.1023 7.4237  3.0557 0.4010062      4.354500  
1 1 1 10 39 4  o 13.660  2.0295 2.3900  0.5368  2.4217  0.7670  2.3596  0.7515  13.738  2.8837 13.583  2.8566 0.1543102      4.059046  
1 1 1 10 39 5  o 8.0024  2.2134 0.7831  0.5196  0.5834  0.7380  0.9796  0.7318  7.4345  3.0673 8.5704  3.1918 -1.135880      4.426719  
1 1 1 10 39 6  f 16.543  1.6178 3.2059  0.5349  3.3215  0.7571  3.0907  0.7559  16.890  2.2413 16.196  2.3337 0.6932125      3.235669  
1 1 1 10 39 7  o 12.288  2.1719 2.0520  0.5328  2.0610  0.7514  2.0429  0.7557  12.332  3.0577 12.243  3.0853 0.8891869E-01  4.343799  
1 1 1 10 39 8  o 13.743  2.0162 2.4702  0.5363  2.2785  0.7500  2.6708  0.7672  13.073  2.9399 14.413  2.7599 -1.339874      4.032371  
1 1 1 11 0  1  f 32.619  0.9375 10.667  0.6105  10.667  0.6105  10.667  0.6105  32.619  0.9375 32.619  0.9375 0.000000       0.000000  
1 1 1 11 0  2  o 126.999 1.1051 161.332 2.8064  161.332 2.8064  161.332 2.8064  126.999 1.1051 126.999 1.1051 0.000000       0.000000  
1 1 1 11 0  3  o 126.550 1.1050 160.194 2.7962  160.194 2.7962  160.194 2.7962  126.550 1.1050 126.550 1.1050 0.000000       0.000000  
1 1 1 11 0  4  o 119.862 1.2248 143.722 2.9353  143.722 2.9353  143.722 2.9353  119.862 1.2248 119.862 1.2248 0.000000       0.000000  
1 1 1 11 0  5  o 108.862 1.1526 118.555 2.5089  118.555 2.5089  118.555 2.5089  108.862 1.1526 108.862 1.1526 0.000000       0.000000  
1 1 1 11 0  6  o 46.183  1.1701 21.371  1.0793  21.371  1.0793  21.371  1.0793  46.183  1.1701 46.183  1.1701 0.000000       0.000000  
1 1 1 11 0  7  o 15.568  2.0699 2.5507  0.6266  2.5507  0.6266  2.5507  0.6266  15.568  2.0699 15.568  2.0699 0.000000       0.000000  
1 1 1 11 0  8  o 21.326  1.5364 4.6191  0.6485  4.6191  0.6485  4.6191  0.6485  21.326  1.5364 21.326  1.5364 0.000000       0.000000  
1 1 1 11 0  9  o 201.759 3.2979 407.638 13.300  407.638 13.300  407.638 13.300  201.759 3.2979 201.759 3.2979 0.000000       0.000000  
1 1 1 11 0  10 o 119.386 1.5238 142.619 3.6372  142.619 3.6372  142.619 3.6372  119.386 1.5238 119.386 1.5238 0.000000       0.000000  
1 1 1 11 0  11 o 327.027 2.6002 1070.12 17.004  1070.12 17.004  1070.12 17.004  327.027 2.6002 327.027 2.6002 0.000000       0.000000  
1 1 1 11 0  12 f 30.827  1.3201 9.5561  0.8107  9.5561  0.8107  9.5561  0.8107  30.827  1.3201 30.827  1.3201 0.000000       0.000000  
1 1 1 11 0  13 o 134.395 1.1805 180.682 3.1726  180.682 3.1726  180.682 3.1726  134.395 1.1805 134.395 1.1805 0.000000       0.000000  
1 1 1 11 0  14 o 85.481  1.0555 73.111  1.8038  73.111  1.8038  73.111  1.8038  85.481  1.0555 85.481  1.0555 0.000000       0.000000  
1 1 1 11 0  15 o 4.0807  2.7249 -0.1507 0.5850  -0.1507 0.5850  -0.1507 0.5850  4.0807  2.7249 4.0807  2.7249 0.000000       0.000000  
1 1 1 11 0  16 o 37.189  1.1089 13.869  0.8232  13.869  0.8232  13.869  0.8232  37.189  1.1089 37.189  1.1089 0.000000       0.000000  
1 1 1 11 0  17 o 153.009 1.8607 234.341 5.6922  234.341 5.6922  234.341 5.6922  153.009 1.8607 153.009 1.8607 0.000000       0.000000  
1 1 1 11 0  18 o 20.021  1.7978 4.1069  0.7089  4.1069  0.7089  4.1069  0.7089  20.021  1.7978 20.021  1.7978 0.000000       0.000000  
1 1 1 11 0  19 o 179.602 1.7353 322.832 6.2318  322.832 6.2318  322.832 6.2318  179.602 1.7353 179.602 1.7353 0.000000       0.000000  
1 1 1 11 0  20 o 3.2942  2.3331 -0.6230 0.5853  -0.6230 0.5853  -0.6230 0.5853  3.2942  2.3331 3.2942  2.3331 0.000000       0.000000  
1 1 1 11 0  21 o 56.124  0.8832 31.529  0.9908  31.529  0.9908  31.529  0.9908  56.124  0.8832 56.124  0.8832 0.000000       0.000000  
1 1 1 11 0  22 o 23.586  1.3879 5.6238  0.6500  5.6238  0.6500  5.6238  0.6500  23.586  1.3879 23.586  1.3879 0.000000       0.000000  
1 1 1 11 0  23 o 108.735 1.0604 118.308 2.3056  118.308 2.3056  118.308 2.3056  108.735 1.0604 108.735 1.0604 0.000000       0.000000  
1 1 1 11 0  24 o 99.130  1.0225 98.331  2.0266  98.331  2.0266  98.331  2.0266  99.130  1.0225 99.130  1.0225 0.000000       0.000000  
1 1 1 11 0  25 o 40.453  1.5025 16.446  1.2119  16.446  1.2119  16.446  1.2119  40.453  1.5025 40.453  1.5025 0.000000       0.000000  
1 1 1 11 0  26 f 24.547  1.5085 6.0987  0.7348  6.0987  0.7348  6.0987  0.7348  24.547  1.5085 24.547  1.5085 0.000000       0.000000  
1 1 1 11 0  27 o 67.740  0.9660 45.934  1.3081  45.934  1.3081  45.934  1.3081  67.740  0.9660 67.740  0.9660 0.000000       0.000000  
1 1 1 11 0  28 o 41.708  1.1473 17.446  0.9554  17.446  0.9554  17.446  0.9554  41.708  1.1473 41.708  1.1473 0.000000       0.000000  
1 1 1 11 0  29 o 26.109  2.2549 6.9879  1.1606  6.9879  1.1606  6.9879  1.1606  26.109  2.2549 26.109  2.2549 0.000000       0.000000  
1 1 1 11 0  30 f 14.831  2.9528 2.4480  0.7788  2.4480  0.7788  2.4480  0.7788  14.831  2.9528 14.831  2.9528 0.000000       0.000000  
1 1 1 11 0  31 o 39.076  1.2246 15.332  0.9550  15.332  0.9550  15.332  0.9550  39.076  1.2246 39.076  1.2246 0.000000       0.000000  
1 1 1 11 0  32 f 5.1345  3.3090 0.0583  0.7594  0.0583  0.7594  0.0583  0.7594  5.1345  3.3090 5.1345  3.3090 0.000000       0.000000  
1 1 1 11 0  33 o 14.581  3.1207 2.4118  0.7988  2.4118  0.7988  2.4118  0.7988  14.581  3.1207 14.581  3.1207 0.000000       0.000000  
1 1 1 11 0  34 o 29.757  1.5059 8.9516  0.8913  8.9516  0.8913  8.9516  0.8913  29.757  1.5059 29.757  1.5059 0.000000       0.000000  
1 1 1 11 0  35 o 16.173  2.7131 2.8264  0.8120  2.8264  0.8120  2.8264  0.8120  16.173  2.7131 16.173  2.7131 0.000000       0.000000  
1 1 1 11 0  36 o 75.087  1.4684 56.722  2.2033  56.722  2.2033  56.722  2.2033  75.087  1.4684 75.087  1.4684 0.000000       0.000000  
1 1 1 11 0  37 o 20.654  2.0655 4.4502  0.8377  4.4502  0.8377  4.4502  0.8377  20.654  2.0655 20.654  2.0655 0.000000       0.000000  
1 1 1 11 0  38 o 14.827  3.0804 2.5271  0.8059  2.5271  0.8059  2.5271  0.8059  14.827  3.0804 14.827  3.0804 0.000000       0.000000  
1 1 1 11 0  39 o 38.166  1.3171 14.739  1.0028  14.739  1.0028  14.739  1.0028  38.166  1.3171 38.166  1.3171 0.000000       0.000000  
1 1 1 11 0  40 o 20.608  2.1082 4.4955  0.8525  4.4955  0.8525  4.4955  0.8525  20.608  2.1082 20.608  2.1082 0.000000       0.000000  
1 1 1 11 0  41 o 42.737  1.2698 18.544  1.0833  18.544  1.0833  18.544  1.0833  42.737  1.2698 42.737  1.2698 0.000000       0.000000  
1 1 1 11 0  42 o 6.1213  3.6897 0.5449  0.8029  0.5449  0.8029  0.5449  0.8029  6.1213  3.6897 6.1213  3.6897 0.000000       0.000000  
1 1 1 11 0  43 o 7.5761  4.0297 1.0280  0.8166  1.0280  0.8166  1.0280  0.8166  7.5761  4.0297 7.5761  4.0297 0.000000       0.000000  
1 1 1 11 0  44 o 4.8990  3.4133 -0.5038 1.1469  -0.5038 1.1469  -0.5038 1.1469  4.8990  3.4133 4.8990  3.4133 0.000000       0.000000  
1 1 1 11 0  45 o 20.629  2.1460 4.7009  0.8683  4.7009  0.8683  4.7009  0.8683  20.629  2.1460 20.629  2.1460 0.000000       0.000000  
1 1 1 11 1  0  o 118.921 1.2214 141.475 2.9044  141.475 2.9044  141.475 2.9044  118.921 1.2214 118.921 1.2214 0.000000       0.000000  
1 1 1 11 1  1  o 262.073 1.6075 685.025 8.2856  698.255 13.013  676.004 10.745  264.187 2.4628 259.960 2.0667 4.226349       3.215086  
1 1 1 11 1  2  o 247.097 1.5105 611.699 7.4160  602.406 11.097  619.201 9.9694  245.393 2.2610 248.800 2.0035 -3.407303      3.020925  
1 1 1 11 1  3  o 133.503 0.8819 177.671 2.3157  181.404 3.6379  175.129 3.0025  134.677 1.3506 132.330 1.1345 2.347305       1.763855  
1 1 1 11 1  4  f 145.043 0.9385 210.661 2.7020  212.542 3.6153  208.281 4.0667  145.779 1.2400 144.308 1.4090 1.471497       1.876961  
1 1 1 11 1  5  o 204.682 1.2740 418.260 5.1404  414.384 6.7094  423.769 7.9986  203.540 1.6482 205.823 1.9431 -2.282379      2.547948  
1 1 1 11 1  6  o 213.665 1.3256 456.331 5.5955  454.471 7.3532  458.890 8.6246  213.153 1.7249 214.176 2.0134 -1.022873      2.651240  
1 1 1 11 1  7  f 137.056 0.9044 187.466 2.4423  185.535 3.1827  190.233 3.8089  136.202 1.1684 137.911 1.3809 -1.709686      1.808875  
1 1 1 11 1  8  o 76.609  0.7575 58.852  1.1453  59.687  1.5082  57.713  1.7603  77.253  0.9761 75.964  1.1586 1.289680       1.514980  
1 1 1 11 1  9  o 64.729  0.7404 41.794  0.9413  41.336  1.2180  42.474  1.4834  64.290  0.9473 65.167  1.1381 -0.8774185     1.480749  
1 1 1 11 1  10 o 47.777  0.9537 22.566  0.8026  23.391  1.5783  22.279  0.9321  48.357  1.6320 47.198  0.9875 1.158741       1.907457  
1 1 1 11 1  11 o 55.392  1.2172 0.0000  0.0000  ?       ?       30.688  1.3484  ?       ?      55.392  1.2172 ?              ?         
1 1 1 11 1  12 o 313.391 1.9070 983.011 11.829  984.147 18.084  982.161 15.637  313.526 2.8840 313.256 2.4959 0.2702637      3.814089  
1 1 1 11 1  13 o 114.443 0.7466 130.985 1.7088  130.181 2.3987  131.813 2.4349  114.087 1.0512 114.800 1.0605 -0.7129135     1.493235  
1 1 1 11 1  14 f 46.982  0.6334 22.076  0.5951  22.113  0.8395  22.039  0.8438  47.021  0.8927 46.943  0.8987 0.7794952E-01  1.266731  
1 1 1 11 1  15 o 177.104 1.1323 313.725 3.9689  314.521 6.0702  313.132 5.2455  177.293 1.7119 176.915 1.4825 0.3784943      2.264592  
1 1 1 11 1  16 o 159.611 1.1798 254.234 3.5240  252.968 4.2796  256.902 6.2108  159.014 1.3457 160.207 1.9384 -1.193069      2.359674  
1 1 1 11 1  17 o 129.497 1.0034 168.384 2.4749  169.748 3.0703  165.855 4.1821  130.261 1.1785 128.734 1.6243 1.526154       2.006814  
1 1 1 11 1  18 o 180.580 1.2406 326.425 4.4806  325.431 6.3309  327.423 6.3423  180.304 1.7556 180.856 1.7534 -0.5512695     2.481254  
1 1 1 11 1  19 o 162.671 1.0568 264.924 3.4076  264.140 5.1718  265.526 4.5300  162.450 1.5918 162.893 1.3905 -0.4432068     2.113607  
1 1 1 11 1  20 o 91.713  0.6751 84.120  1.2379  83.216  1.7246  85.082  1.7779  91.205  0.9455 92.221  0.9639 -1.016319      1.350227  
1 1 1 11 1  21 o 62.206  0.6270 38.707  0.7800  38.450  1.0920  38.974  1.1144  61.995  0.8807 62.416  0.8927 -0.4203835     1.254045  
1 1 1 11 1  22 o 105.979 0.7341 112.330 1.5555  114.506 2.2349  110.286 2.1664  106.974 1.0446 104.985 1.0318 1.988945       1.468237  
1 1 1 11 1  23 o 29.483  0.9194 8.6790  0.5371  8.8660  0.8213  8.5392  0.7100  29.758  1.3800 29.208  1.2153 0.5496540      1.838874  
1 1 1 11 1  24 o 41.559  0.7299 17.283  0.6067  17.272  0.8601  17.294  0.8558  41.546  1.0351 41.572  1.0293 -0.2677917E-01 1.459780  
1 1 1 11 1  25 o 126.456 0.8333 160.044 2.1069  158.305 2.9423  161.875 3.0184  125.752 1.1699 127.160 1.1868 -1.407967      1.666504  
1 1 1 11 1  26 o 53.515  0.6877 28.660  0.7361  28.529  1.0428  28.790  1.0391  53.393  0.9765 53.637  0.9686 -0.2440224     1.375461  
1 1 1 11 1  27 o 16.431  1.5411 2.7111  0.5061  2.5763  0.7115  2.8491  0.7199  16.016  2.2213 16.846  2.1367 -0.8295879     3.082144  
1 1 1 11 1  28 o 62.262  0.8032 38.717  0.9990  36.603  1.3744  41.085  1.4545  60.465  1.1365 64.060  1.1353 -3.595284      1.606396  
1 1 1 11 1  29 f 39.371  1.1998 15.531  0.9432  16.848  1.3600  14.311  1.3092  40.980  1.6594 37.763  1.7335 3.217087       2.399698  
1 1 1 11 1  30 o 66.302  0.7221 44.021  0.9574  44.525  1.3490  43.510  1.3590  66.685  1.0115 65.919  1.0308 0.7658539      1.444206  
1 1 1 11 1  31 o 36.217  0.9170 13.149  0.6641  13.498  0.9450  12.808  0.9334  36.693  1.2877 35.741  1.3058 0.9516144      1.833932  
1 1 1 11 1  32 o 8.7857  2.3162 0.5554  0.5614  0.9081  0.7982  0.2099  0.7899  9.8279  3.3681 7.7436  3.1805 2.084290       4.632450  
1 1 1 11 1  33 o 24.998  1.2121 6.2865  0.6055  6.6362  0.8636  5.9483  0.8493  25.685  1.6811 24.312  1.7466 1.373285       2.424242  
1 1 1 11 1  34 o 13.053  2.1992 1.8199  0.5667  1.8218  0.8049  1.8180  0.7982  13.059  3.1198 13.048  3.1003 0.1114273E-01  4.398303  
1 1 1 11 1  35 o 34.892  1.0548 12.298  0.7227  12.390  0.9390  12.163  1.1318  35.082  1.3382 34.702  1.6308 0.3797569      2.109588  
1 1 1 11 1  36 o 18.940  1.7674 3.6881  0.6690  3.7424  0.9669  3.6381  0.9267  19.066  2.5357 18.814  2.4628 0.2523880      3.534862  
1 1 1 11 1  37 o 27.527  1.1990 7.7612  0.6505  7.4708  0.9982  7.9754  0.8575  27.030  1.8466 28.025  1.5299 -0.9949646     2.397987  
1 1 1 11 1  38 o 23.671  1.2740 5.7555  0.6025  5.4520  0.8506  6.0611  0.8536  23.028  1.8469 24.313  1.7555 -1.284513      2.548099  
1 1 1 11 1  39 o 27.753  1.1122 7.8876  0.6171  7.7648  0.8789  8.0070  0.8667  27.530  1.5963 27.976  1.5490 -0.4456844     2.224315  
1 1 1 11 1  40 o 27.249  1.1497 7.6799  0.6263  7.6279  0.8952  7.7297  0.8766  27.146  1.6490 27.352  1.6024 -0.2063847     2.299311  
1 1 1 11 1  41 o 21.721  1.3805 4.9999  0.5996  5.0450  0.8566  4.9565  0.8397  21.810  1.9637 21.632  1.9409 0.1779690      2.760995  
1 1 1 11 1  42 o 7.0064  2.1311 0.1540  0.5506  0.4792  0.7779  -0.1725 0.7795  7.7066  3.1592 6.3063  2.8611 1.400322       4.262239  
1 1 1 11 1  43 o 11.512  2.5118 1.7691  0.6316  1.5472  0.8349  2.0659  0.9656  10.776  3.4394 12.248  3.6617 -1.472505      5.023668  
1 1 1 11 1  44 o 8.0616  2.5314 0.3538  0.8375  0.9685  1.1860  -0.2576 1.1829  9.0027  3.8105 7.1204  3.3335 1.882242       5.062765  
1 1 1 11 1  45 o 9.2883  2.3415 1.1950  0.5829  1.7272  0.8223  0.6575  0.8264  10.880  3.4051 7.6962  3.2149 3.184314       4.682968  
1 1 1 11 2  0  o 145.473 1.4316 211.702 4.1643  211.702 4.1643  211.702 4.1643  145.473 1.4316 145.473 1.4316 0.000000       0.000000  
1 1 1 11 2  1  o 234.521 1.6389 550.210 7.2345  550.184 8.8450  550.264 12.575  234.529 1.8857 234.514 2.6810 0.1483154E-01  3.277750  
1 1 1 11 2  2  o 169.359 1.2240 286.485 3.8856  285.730 4.7287  288.056 6.8182  169.023 1.3988 169.696 2.0089 -0.6731873     2.447979  
1 1 1 11 2  3  o 222.542 1.5580 496.227 6.5515  497.852 8.0480  493.036 11.280  223.097 1.8037 221.987 2.5408 1.109756       3.115912  
1 1 1 11 2  4  o 291.524 1.6417 850.236 9.5719  852.289 13.575  848.206 13.499  291.874 2.3254 291.174 2.3180 0.6994629      3.283429  
1 1 1 11 2  5  o 119.465 0.8140 142.413 1.9160  140.895 2.4966  144.588 2.9886  118.693 1.0517 120.236 1.2428 -1.542915      1.628080  
1 1 1 11 2  6  o 241.507 1.3727 583.159 6.6264  591.985 9.5661  575.018 9.1878  243.262 1.9662 239.752 1.9161 3.509064       2.745431  
1 1 1 11 2  7  o 42.303  0.6770 17.855  0.5717  16.392  0.7895  19.468  0.8291  40.485  0.9751 44.120  0.9395 -3.635597      1.354094  
1 1 1 11 2  8  o 174.041 1.1758 302.603 4.0869  309.920 5.9687  296.145 5.6076  176.018 1.6955 172.064 1.6295 3.954208       2.351582  
1 1 1 11 2  9  o 91.942  0.6944 84.686  1.2702  83.068  1.8857  86.030  1.7187  91.136  1.0346 92.748  0.9265 -1.611374      1.388804  
1 1 1 11 2  10 o 151.300 1.0483 228.937 3.1715  230.866 4.5368  227.094 4.4352  151.923 1.4931 150.678 1.4718 1.245697       2.096541  
1 1 1 11 2  11 o 142.005 1.1258 200.769 3.1054  197.813 3.9330  205.662 5.0607  140.628 1.3984 143.381 1.7648 -2.752289      2.251621  
1 1 1 11 2  12 o 227.566 1.5962 519.450 6.8852  522.051 8.4895  514.450 11.769  228.427 1.8582 226.704 2.5958 1.722977       3.192353  
1 1 1 11 2  13 o 132.694 0.8923 175.876 2.3408  177.727 3.6026  174.523 3.0795  133.295 1.3514 132.093 1.1656 1.201874       1.784641  
1 1 1 11 2  14 o 162.171 1.1198 263.044 3.6310  266.194 5.2038  260.054 5.0689  163.117 1.5951 161.226 1.5720 1.891144       2.239534  
1 1 1 11 2  15 o 78.158  0.7559 61.727  1.1169  63.079  1.3794  59.156  1.9031  79.416  0.8685 76.900  1.2374 2.515549       1.511710  
1 1 1 11 2  16 o 114.503 0.8862 131.642 1.8434  132.317 2.1918  130.010 3.4074  115.016 0.9528 113.990 1.4946 1.026253       1.772484  
1 1 1 11 2  17 o 46.166  0.6625 21.498  0.5885  22.001  0.7422  20.647  0.9657  46.901  0.7912 45.431  1.0628 1.469891       1.325022  
1 1 1 11 2  18 o 77.781  0.6938 60.490  1.0699  60.303  1.4211  60.733  1.6254  77.644  0.9152 77.917  1.0430 -0.2731247     1.387585  
1 1 1 11 2  19 f 46.122  0.7742 21.285  0.7138  20.392  1.0057  22.192  1.0132  45.147  1.1139 47.098  1.0757 -1.951027      1.548456  
1 1 1 11 2  20 o 60.555  0.6664 36.792  0.8027  35.560  1.1882  37.825  1.0886  59.619  0.9965 61.491  0.8852 -1.872154      1.332896  
1 1 1 11 2  21 o 30.134  0.8108 9.0778  0.4883  8.5873  0.6795  9.6015  0.7021  29.293  1.1598 30.975  1.1333 -1.682028      1.621596  
1 1 1 11 2  22 o 47.023  0.6680 22.104  0.6279  21.390  0.8728  22.869  0.9041  46.238  0.9439 47.809  0.9455 -1.571327      1.335992  
1 1 1 11 2  23 o 54.482  0.6465 29.680  0.7043  28.989  0.9802  30.417  1.0125  53.827  0.9105 55.137  0.9182 -1.309544      1.293095  
1 1 1 11 2  24 o 80.699  0.6714 65.107  1.0831  66.946  1.5616  63.403  1.5034  81.796  0.9546 79.603  0.9443 2.193253       1.342740  
1 1 1 11 2  25 o 64.878  0.6625 42.118  0.8597  41.730  1.2101  42.513  1.2215  64.576  0.9369 65.180  0.9370 -0.6030884     1.325091  
1 1 1 11 2  26 f 66.539  0.6723 44.283  0.8944  45.159  1.2843  43.459  1.2462  67.177  0.9559 65.901  0.9455 1.276390       1.344519  
1 1 1 11 2  27 o 31.079  0.9932 9.7647  0.6101  8.9869  0.9137  10.391  0.8196  29.947  1.5256 32.211  1.2722 -2.264023      1.986462  
1 1 1 11 2  28 o 28.735  1.1697 8.2619  0.6710  7.5958  0.9288  8.9893  0.9705  27.524  1.6873 29.946  1.6205 -2.421568      2.339421  
1 1 1 11 2  29 o 97.560  0.9721 95.585  1.8681  94.250  2.8949  96.537  2.4455  96.955  1.4929 98.164  1.2456 -1.208481      1.944299  
1 1 1 11 2  30 o 7.2943  2.2086 -0.0284 0.5734  0.0781  0.7658  -0.1643 0.8650  7.3356  3.0812 7.2531  3.1650 0.8255768E-01  4.417129  
1 1 1 11 2  31 o 54.405  0.7578 29.623  0.8241  30.679  1.1879  28.644  1.1443  55.339  1.0733 53.472  1.0700 1.866726       1.515585  
1 1 1 11 2  32 o 61.515  0.7533 37.920  0.9268  37.346  1.3046  38.505  1.3168  61.044  1.0685 61.986  1.0622 -0.9411964     1.506676  
1 1 1 11 2  33 o 59.815  0.7618 35.867  0.9111  35.837  1.3010  35.896  1.2764  59.789  1.0880 59.841  1.0665 -0.5225754E-01 1.523516  
1 1 1 11 2  34 o 14.560  2.0414 2.2449  0.5733  2.1201  0.8081  2.3713  0.8135  14.126  2.9560 14.994  2.8163 -0.8678350     4.082818  
1 1 1 11 2  35 o 13.404  2.3630 2.0331  0.6322  2.3860  0.7997  1.4451  1.0323  15.007  2.7684 11.800  3.8303 3.207005       4.726020  
1 1 1 11 2  36 o 37.404  0.9066 14.089  0.6778  14.342  0.9789  13.856  0.9394  37.723  1.2974 37.086  1.2665 0.6377831      1.813115  
1 1 1 11 2  37 o 29.978  1.2467 9.0176  0.7085  9.6751  1.2318  8.6925  0.8662  30.689  2.0069 29.267  1.4798 1.422260       2.493466  
1 1 1 11 2  38 o 9.8854  2.2975 1.0064  0.5430  1.4237  0.7834  0.6206  0.7533  11.281  3.2780 8.4902  3.2201 2.790462       4.595062  
1 1 1 11 2  39 o 12.047  2.1655 1.6277  0.5559  2.4141  0.7971  0.8832  0.7756  14.791  2.7966 9.3024  3.3071 5.488452       4.331010  
1 1 1 11 2  40 o 26.457  1.1732 7.2653  0.6190  6.6458  0.8745  7.8876  0.8764  25.285  1.7293 27.629  1.5860 -2.344744      2.346482  
1 1 1 11 2  41 o 14.818  1.9860 2.5183  0.5667  2.6912  0.8173  2.3583  0.7865  15.345  2.7641 14.292  2.8525 1.053490       3.972036  
1 1 1 11 2  42 o 7.8176  2.2443 0.5216  0.5481  0.6071  0.7796  0.4380  0.7708  8.0485  3.2145 7.5867  3.1329 0.4618225      4.488676  
1 1 1 11 2  43 o 10.418  2.4972 1.4435  0.6159  1.2774  0.8139  1.6661  0.9420  9.8667  3.3993 10.970  3.6590 -1.103449      4.994309  
1 1 1 11 2  44 o 9.1353  2.7148 1.0484  0.8441  0.8743  1.2086  1.2141  1.1794  8.8159  3.7926 9.4547  3.8853 -0.6388321     5.429513  
1 1 1 11 2  45 o 26.597  1.2558 7.8256  0.6655  8.5677  0.9436  7.0910  0.9387  27.978  1.6863 25.216  1.8614 2.761852       2.511694  
1 1 1 11 3  0  o 127.464 1.2809 162.531 3.2646  162.531 3.2646  162.531 3.2646  127.464 1.2809 127.464 1.2809 0.000000       0.000000  
1 1 1 11 3  1  o 196.705 1.2216 387.606 4.7736  381.817 7.1509  392.260 6.4113  195.376 1.8300 198.035 1.6187 -2.659302      2.443231  
1 1 1 11 3  2  o 345.180 2.0900 1191.51 14.258  1197.64 21.940  1187.03 18.760  345.930 3.1712 344.430 2.7233 1.500214       4.180086  
1 1 1 11 3  3  o 457.556 2.7464 2099.82 24.997  2132.99 33.793  2059.75 37.145  461.585 3.6606 453.528 4.0952 8.057007       5.492720  
1 1 1 11 3  4  o 39.630  0.6663 15.834  0.5208  16.578  0.6916  14.858  0.7916  40.715  0.8493 38.544  1.0268 2.170746       1.332520  
1 1 1 11 3  5  o 206.071 1.4432 426.061 5.6481  428.810 6.9809  420.849 9.6106  207.049 1.6858 205.093 2.3430 1.956818       2.886446  
1 1 1 11 3  6  o 167.631 1.2680 281.206 4.1700  281.670 5.3981  280.520 6.5668  167.808 1.6084 167.454 1.9608 0.3537292      2.536066  
1 1 1 11 3  7  o 138.860 1.0873 192.292 2.9414  190.348 3.7473  195.411 4.7475  137.953 1.3582 139.768 1.6984 -1.814865      2.174641  
1 1 1 11 3  8  o 102.809 0.8632 106.167 1.7672  98.192  2.5523  113.512 2.4493  99.083  1.2879 106.534 1.1495 -7.451202      1.726330  
1 1 1 11 3  9  o 68.951  0.5795 47.545  0.7991  47.785  1.1325  47.307  1.1277  69.124  0.8192 68.778  0.8198 0.3463211      1.158960  
1 1 1 11 3  10 o 97.836  0.8583 96.002  1.6605  93.902  2.5314  97.587  2.1999  96.894  1.3063 98.779  1.1135 -1.885353      1.716505  
1 1 1 11 3  11 o 112.351 0.8478 126.205 1.9042  124.729 2.6484  127.785 2.7398  111.672 1.1858 113.031 1.2120 -1.359085      1.695574  
1 1 1 11 3  12 o 36.656  1.4399 0.0000  0.0000  ?       ?       13.441  1.0556  ?       ?      36.656  1.4399 ?              ?         
1 1 1 11 3  13 o 201.337 1.4342 404.500 5.3977  402.445 6.5482  408.855 9.5339  200.566 1.6324 202.109 2.3586 -1.542618      2.868423  
1 1 1 11 3  14 o 99.688  0.8377 99.442  1.5625  99.513  1.9000  99.292  2.7465  99.748  0.9524 99.627  1.3784 0.1205444      1.675413  
1 1 1 11 3  15 o 135.994 0.9139 184.883 2.4490  184.260 3.1977  185.767 3.8085  135.722 1.1781 136.267 1.3974 -0.5451813     1.827743  
1 1 1 11 3  16 o 110.784 0.7939 122.795 1.7353  122.916 2.2759  122.626 2.6820  110.852 1.0265 110.715 1.2112 0.1369171      1.587708  
1 1 1 11 3  17 o 95.494  0.7325 91.455  1.3844  92.909  1.8380  89.550  2.1045  96.376  0.9536 94.613  1.1122 1.762970       1.465001  
1 1 1 11 3  18 o 157.794 0.9910 249.219 3.0278  249.411 3.8299  248.899 4.9442  157.888 1.2128 157.700 1.5676 0.1883392      1.982014  
1 1 1 11 3  19 o 70.109  0.6831 49.159  0.9498  49.088  1.2633  49.252  1.4404  70.052  0.9017 70.166  1.0264 -0.1138153     1.366223  
1 1 1 11 3  20 o 43.277  0.7937 18.687  0.6848  19.372  1.0168  18.118  0.9263  44.000  1.1555 42.553  1.0885 1.446941       1.587417  
1 1 1 11 3  21 o 62.873  0.6240 39.549  0.7846  39.731  1.1029  39.363  1.1164  63.019  0.8751 62.726  0.8899 0.2923012      1.248052  
1 1 1 11 3  22 o 77.262  0.6503 59.729  1.0049  60.337  1.4180  59.115  1.4242  77.658  0.9130 76.866  0.9264 0.7915039      1.300673  
1 1 1 11 3  23 o 38.585  0.7403 14.854  0.5704  13.830  0.7837  16.007  0.8318  37.176  1.0541 39.995  1.0398 -2.818825      1.480658  
1 1 1 11 3  24 o 84.782  0.6826 71.928  1.1574  72.213  1.6309  71.638  1.6428  84.952  0.9599 84.612  0.9708 0.3396988      1.365222  
1 1 1 11 3  25 o 35.284  0.8077 12.450  0.5695  11.804  0.7925  13.139  0.8190  34.339  1.1540 36.230  1.1303 -1.891285      1.615323  
1 1 1 11 3  26 o 74.945  0.6793 56.204  1.0181  56.640  1.4452  55.774  1.4345  75.233  0.9605 74.656  0.9607 0.5774078      1.358526  
1 1 1 11 3  27 o 120.847 0.8240 146.219 1.9914  146.846 2.8210  145.597 2.8116  121.105 1.1647 120.588 1.1658 0.5165558      1.647905  
1 1 1 11 3  28 o 38.309  0.9625 14.701  0.7374  15.001  1.0465  14.404  1.0392  38.698  1.3521 37.920  1.3702 0.7778854      1.925027  
1 1 1 11 3  29 o 72.424  0.8320 52.516  1.2049  51.336  1.6848  53.752  1.7239  71.592  1.1767 73.257  1.1766 -1.665100      1.664034  
1 1 1 11 3  30 o 24.205  1.4229 5.9110  0.6855  5.2582  0.9715  6.5581  0.9673  22.862  2.1248 25.548  1.8932 -2.685751      2.845827  
1 1 1 11 3  31 o 28.216  1.0966 7.9941  0.6187  7.8877  0.8822  8.0971  0.8679  28.030  1.5736 28.403  1.5278 -0.3727551     2.193269  
1 1 1 11 3  32 o 18.285  1.5652 3.3758  0.5706  3.7369  0.8172  3.0322  0.7971  19.247  2.1229 17.324  2.3006 1.922600       3.130397  
1 1 1 11 3  33 o 32.351  1.0249 10.513  0.6631  10.457  0.9366  10.570  0.9389  32.264  1.4515 32.438  1.4472 -0.1743088     2.049717  
1 1 1 11 3  34 o 22.004  1.6000 5.0305  0.6705  5.3333  0.8451  4.5160  1.1015  22.976  1.8390 21.032  2.6187 1.943521       3.199926  
1 1 1 11 3  35 o 24.003  1.3483 5.9198  0.6376  6.4559  0.8582  5.2593  0.9526  25.266  1.6983 22.739  2.0946 2.527321       2.696563  
1 1 1 11 3  36 o 22.275  1.3057 5.0663  0.5780  4.4606  0.8226  5.6572  0.8125  20.930  1.9651 23.620  1.7199 -2.690411      2.611425  
1 1 1 11 3  37 o 29.066  1.2567 8.3555  0.6940  9.5329  1.2161  7.7869  0.8451  30.452  1.9967 27.679  1.5266 2.772680       2.513432  
1 1 1 11 3  38 o 20.855  1.4588 4.5515  0.5995  4.1672  0.9037  4.8537  0.8013  19.988  2.2606 21.722  1.8444 -1.734201      2.917503  
1 1 1 11 3  39 o 24.239  1.2132 6.0472  0.5878  5.8314  0.8321  6.2622  0.8305  23.794  1.7486 24.684  1.6823 -0.8899117     2.426455  
1 1 1 11 3  40 o 7.8631  2.0425 0.0790  0.5391  1.3689  0.7798  -1.1018 0.7461  10.776  3.3046 4.9502  2.4015 5.825820       4.085083  
1 1 1 11 3  41 o 20.400  1.4516 4.4364  0.5914  4.7495  0.8466  4.1379  0.8266  21.133  2.0029 19.667  2.1016 1.466831       2.903188  
1 1 1 11 3  42 o 21.964  1.3689 5.1897  0.5975  4.5677  0.8460  5.8087  0.8440  20.550  2.0585 23.378  1.8050 -2.828920      2.737756  
1 1 1 11 3  43 o 8.3949  2.4563 0.7304  0.6745  0.6438  0.9542  0.8169  0.9534  8.2012  3.4419 8.5885  3.5053 -0.3872404     4.912601  
1 1 1 11 3  44 o 9.8325  2.6644 1.4104  0.7442  1.1362  1.2148  1.5751  0.9416  9.2494  3.8827 10.416  3.6497 -1.166166      5.328777  
1 1 1 11 3  45 o 6.8609  1.9729 -0.4825 0.5715  1.4039  0.8132  -2.3243 0.8035  9.7483  3.3939 3.9735  2.0125 5.774815       3.945725  
1 1 1 11 4  0  o 125.521 1.0889 157.599 2.7330  157.599 2.7330  157.599 2.7330  125.521 1.0889 125.521 1.0889 0.000000       0.000000  
1 1 1 11 4  1  o 98.831  0.6510 97.681  1.2869  97.418  1.8159  97.946  1.8239  98.697  0.9199 98.964  0.9215 -0.2670441     1.302087  
1 1 1 11 4  2  o 163.406 0.9603 267.052 3.1383  266.287 4.4207  267.830 4.4561  163.170 1.3546 163.642 1.3615 -0.4719543     1.920610  
1 1 1 11 4  3  o 167.280 1.1305 279.857 3.7819  277.448 5.3079  282.341 5.3899  166.549 1.5935 168.011 1.6040 -1.462021      2.261009  
1 1 1 11 4  4  o 218.026 1.6098 474.461 6.8413  480.595 11.016  470.609 8.7286  219.159 2.5132 216.894 2.0122 2.265289       3.219516  
1 1 1 11 4  5  o 146.772 1.1331 214.468 3.2257  219.563 5.2764  211.428 4.0761  148.153 1.7807 145.391 1.4018 2.761627       2.266274  
1 1 1 11 4  6  o 195.383 1.3647 384.837 5.1304  370.918 8.4269  393.034 6.4671  192.543 2.1883 198.223 1.6313 -5.679855      2.729416  
1 1 1 11 4  7  o 185.949 1.1690 345.939 4.3023  346.329 5.6911  345.420 6.5725  186.075 1.5292 185.823 1.7685 0.2522736      2.337979  
1 1 1 11 4  8  o 201.680 1.2591 407.073 5.0283  408.202 6.6631  405.580 7.6635  202.010 1.6492 201.350 1.9030 0.6598511      2.518213  
1 1 1 11 4  9  o 200.819 1.3395 403.375 5.3784  400.502 7.5081  406.403 7.7083  200.086 1.8762 201.553 1.9122 -1.467010      2.678961  
1 1 1 11 4  10 o 173.167 1.3111 300.192 4.4502  300.995 5.7516  298.995 7.0245  173.463 1.6579 172.870 2.0317 0.5920563      2.622298  
1 1 1 11 4  11 o 258.335 1.6934 667.790 8.7479  673.719 12.511  662.120 12.236  259.455 2.4111 257.215 2.3786 2.240387       3.386854  
1 1 1 11 4  12 o 51.771  1.0165 27.004  0.8278  27.125  0.9215  26.499  1.8840  52.078  0.8847 51.464  1.8304 0.6138687      2.032963  
1 1 1 11 4  13 o 43.710  1.0764 20.101  0.7578  20.844  0.8577  17.457  1.6180  45.652  0.9394 41.769  1.9369 3.883423       2.152709  
1 1 1 11 4  14 o 176.195 1.0848 308.300 3.6406  303.231 4.4890  318.041 6.2227  174.107 1.2892 178.283 1.7452 -4.176910      2.169682  
1 1 1 11 4  15 o 88.949  0.8153 79.132  1.4504  79.132  1.4504  ?       ?       88.949  0.8153 ?       ?      ?              ?         
1 1 1 11 4  16 o 132.780 0.9842 176.624 2.3613  176.926 2.7952  175.873 4.4126  132.993 1.0509 132.566 1.6643 0.4271088      1.968300  
1 1 1 11 4  17 o 99.091  0.8190 98.295  1.4646  98.379  1.7318  98.085  2.7444  99.174  0.8731 99.007  1.3860 0.1667404      1.638060  
1 1 1 11 4  18 o 56.022  0.6582 31.389  0.7229  31.365  0.9340  31.424  1.1417  55.998  0.8340 56.047  1.0185 -0.4895782E-01 1.316367  
1 1 1 11 4  19 o 125.507 0.8730 157.445 2.1586  156.639 2.8161  158.592 3.3614  125.124 1.1253 125.889 1.3351 -0.7645111     1.746053  
1 1 1 11 4  20 o 35.799  0.9488 12.743  0.6661  13.244  1.0601  12.416  0.8562  36.373  1.4572 35.224  1.2153 1.149178       1.897501  
1 1 1 11 4  21 o 36.947  0.8748 13.647  0.6454  13.935  0.9427  13.392  0.8856  37.313  1.2632 36.581  1.2105 0.7325783      1.749535  
1 1 1 11 4  22 o 86.895  0.6730 75.553  1.1695  75.863  1.6471  75.237  1.6609  87.076  0.9458 86.715  0.9577 0.3608093      1.345973  
1 1 1 11 4  23 o 44.131  0.6885 19.489  0.6076  19.620  0.8550  19.355  0.8636  44.281  0.9654 43.981  0.9818 0.3003006      1.376919  
1 1 1 11 4  24 o 77.293  0.6671 59.775  1.0311  59.533  1.4463  60.025  1.4703  77.134  0.9375 77.451  0.9492 -0.3171463     1.334136  
1 1 1 11 4  25 o 30.223  0.9048 9.1417  0.5468  8.9083  0.7639  9.3870  0.7831  29.827  1.2805 30.618  1.2787 -0.7911358     1.809642  
1 1 1 11 4  26 o 96.634  0.7335 93.458  1.4177  93.802  2.0053  93.113  2.0046  96.812  1.0357 96.456  1.0391 0.3563538      1.467095  
1 1 1 11 4  27 o 42.228  0.8566 17.781  0.7198  17.160  0.9633  18.567  1.0830  41.399  1.1635 43.057  1.2576 -1.658222      1.713256  
1 1 1 11 4  28 o 98.511  0.8671 97.189  1.7083  97.200  2.4086  97.177  2.4232  98.517  1.2224 98.505  1.2300 0.1231384E-01  1.734136  
1 1 1 11 4  29 o 39.269  0.9181 15.564  0.7132  14.563  1.0706  16.363  0.9563  38.119  1.4043 40.420  1.1830 -2.300781      1.836178  
1 1 1 11 4  30 o 33.575  1.0953 11.315  0.7352  11.059  1.0450  11.567  1.0346  33.197  1.5740 33.954  1.5235 -0.7578049     2.190607  
1 1 1 11 4  31 o 34.234  0.9458 11.746  0.6473  12.262  0.9277  11.256  0.9035  34.967  1.3265 33.501  1.3485 1.466217       1.891569  
1 1 1 11 4  32 o 18.607  1.5483 3.4950  0.5736  3.9509  0.8247  3.0678  0.7983  19.791  2.0836 17.424  2.2909 2.367191       3.096691  
1 1 1 11 4  33 o 61.642  0.8136 38.036  0.9935  37.580  1.3132  38.648  1.5191  61.223  1.0725 62.062  1.2239 -0.8393631     1.627292  
1 1 1 11 4  34 o 25.497  1.4124 6.5428  0.6960  6.4291  0.8747  6.7389  1.1491  25.236  1.7330 25.758  2.2307 -0.5213356     2.824711  
1 1 1 11 4  35 o 34.996  0.9413 12.333  0.6587  12.415  0.9407  12.254  0.9227  35.109  1.3398 34.882  1.3226 0.2264023      1.882640  
1 1 1 11 4  36 o 30.509  1.0270 9.4144  0.6260  9.0758  0.8946  9.7392  0.8762  29.962  1.4929 31.056  1.4107 -1.093643      2.053940  
1 1 1 11 4  37 o 25.749  1.2488 6.6962  0.6356  7.3312  0.9930  6.2555  0.8272  26.740  1.8567 24.758  1.6706 1.981388       2.497673  
1 1 1 11 4  38 o 14.789  2.2436 2.3884  0.6185  2.6612  1.0604  2.2478  0.7614  15.247  3.5418 14.330  2.7550 0.9175920      4.487175  
1 1 1 11 4  39 o 13.596  2.0976 2.0782  0.5539  2.0142  0.8016  2.1367  0.7662  13.347  3.0656 13.846  2.8638 -0.4996147     4.195184  
1 1 1 11 4  40 o 17.852  1.7685 3.5713  0.5842  2.3946  0.8203  4.7825  0.8323  14.411  2.9481 21.294  1.9542 -6.883516      3.536957  
1 1 1 11 4  41 o 6.5395  2.0482 -0.0903 0.5368  0.1952  0.7834  -0.3430 0.7370  7.1584  3.0656 5.9206  2.7172 1.237735       4.096446  
1 1 1 11 4  42 o 7.9235  2.1739 0.4470  0.5510  -0.2800 0.7876  1.1437  0.7710  6.1570  2.8186 9.6900  3.3103 -3.533046      4.347779  
1 1 1 11 4  43 o 13.282  2.4956 2.4379  0.6883  1.9438  0.9939  2.8933  0.9542  11.647  3.7562 14.916  3.2869 -3.269927      4.991263  
1 1 1 11 4  44 o 17.539  2.2799 3.9334  0.7760  3.2561  1.0154  4.8841  1.2032  15.516  3.3666 19.562  3.0752 -4.045976      4.559708  
1 1 1 11 4  45 o 7.2851  2.1798 0.4652  0.5704  0.0048  0.8019  0.9367  0.8116  6.2663  2.8589 8.3038  3.2914 -2.037544      4.359620  
1 1 1 11 5  1  o 344.557 2.4822 1189.17 16.790  1185.38 26.378  1191.75 21.769  344.057 3.8334 345.057 3.1544 -1.000122      4.964406  
1 1 1 11 5  2  o 116.662 1.0118 135.592 2.3543  143.229 3.4889  129.207 3.1901  119.666 1.4578 113.658 1.4034 6.007530       2.023501  
1 1 1 11 5  3  o 88.986  0.7544 79.095  1.3230  79.771  2.0582  78.619  1.7270  89.309  1.1523 88.663  0.9739 0.6457367      1.508738  
1 1 1 11 5  4  o 244.474 1.6856 599.234 7.8343  594.124 13.313  601.942 9.6897  243.653 2.7319 245.296 1.9751 -1.642792      3.371130  
1 1 1 11 5  5  o 46.360  0.7132 21.615  0.6080  21.188  1.0981  21.805  0.7302  46.027  1.1929 46.694  0.7819 -0.6671219     1.426324  
1 1 1 11 5  6  o 185.315 1.1639 342.118 4.2412  351.057 6.6745  336.064 5.4926  187.333 1.7815 183.298 1.4983 4.034744       2.327747  
1 1 1 11 5  7  o 147.872 1.1324 219.081 3.2938  216.717 5.1328  220.737 4.2948  147.188 1.7436 148.555 1.4455 -1.366531      2.264898  
1 1 1 11 5  8  o 52.309  0.8985 0.0000  0.0000  ?       ?       27.365  0.9400  ?       ?      52.309  0.8985 ?              ?         
1 1 1 11 5  9  o 207.178 1.5296 430.375 6.2448  424.059 9.6605  434.908 8.1848  205.859 2.3464 208.497 1.9628 -2.637222      3.059110  
1 1 1 11 5  10 o 184.761 1.5225 341.510 5.6252  345.991 8.0285  337.189 7.8841  185.951 2.1588 183.571 2.1474 2.380081       3.044947  
1 1 1 11 5  11 f 56.799  1.0107 32.151  0.8089  32.103  0.8745  32.440  2.1277  56.657  0.7718 56.941  1.8683 -0.2842445     2.021436  
1 1 1 11 5  12 o 139.725 1.0839 190.680 2.7069  185.277 3.1594  205.598 5.2492  136.101 1.1607 143.348 1.8310 -7.246246      2.167853  
1 1 1 11 5  13 f 102.730 0.8753 104.059 1.6230  102.134 1.9103  109.053 3.0770  101.053 0.9452 104.408 1.4736 -3.354721      1.750652  
1 1 1 11 5  14 o 75.525  0.8029 57.929  1.1840  61.717  1.5473  52.576  1.8391  78.552  0.9849 72.497  1.2684 6.055443       1.605871  
1 1 1 11 5  15 o 84.874  0.6704 71.654  1.0811  70.796  1.3308  73.318  1.8539  84.134  0.7909 85.614  1.0827 -1.480034      1.340799  
1 1 1 11 5  16 o 173.708 1.0720 301.192 3.5795  299.226 4.4742  304.688 5.9664  172.939 1.2936 174.478 1.7098 -1.539093      2.143989  
1 1 1 11 5  17 o 42.736  0.7838 19.240  0.5982  20.634  0.7171  16.051  1.0849  45.419  0.7894 40.052  1.3544 5.367718       1.567639  
1 1 1 11 5  18 o 87.730  0.7741 77.504  1.2360  78.232  1.4732  75.775  2.2712  88.438  0.8329 87.022  1.3050 1.415703       1.548107  
1 1 1 11 5  19 o 41.708  1.0394 17.403  0.8670  17.403  0.8670  ?       ?       41.708  1.0394 ?       ?      ?              ?         
1 1 1 11 5  20 o 91.108  0.7320 83.238  1.3172  84.265  1.7372  81.849  2.0205  91.774  0.9464 90.441  1.1170 1.333603       1.464050  
1 1 1 11 5  21 o 99.803  0.9266 100.055 1.8247  97.488  2.8024  101.945 2.4041  98.679  1.4199 100.927 1.1910 -2.247765      1.853299  
1 1 1 11 5  22 o 110.644 0.9726 122.524 2.1025  122.371 2.6985  122.761 3.3542  110.570 1.2203 110.718 1.5147 -0.1484680     1.945129  
1 1 1 11 5  23 o 42.514  0.7062 18.094  0.6002  18.455  0.8413  17.721  0.8565  42.946  0.9795 42.082  1.0176 0.8632736      1.412468  
1 1 1 11 5  24 o 69.902  0.7062 48.795  0.9760  48.225  1.2831  49.577  1.5034  69.422  0.9241 70.381  1.0680 -0.9590912     1.412343  
1 1 1 11 5  25 o 63.766  0.6683 40.681  0.8522  40.243  1.1927  41.139  1.2181  63.415  0.9404 64.117  0.9499 -0.7017059     1.336681  
1 1 1 11 5  26 o 97.091  0.7345 94.347  1.4263  94.710  2.0181  93.986  2.0159  97.277  1.0373 96.905  1.0402 0.3725662      1.468987  
1 1 1 11 5  27 o 47.727  0.8549 22.797  0.8158  22.003  1.1400  23.631  1.1678  46.875  1.2160 48.579  1.2020 -1.703495      1.709788  
1 1 1 11 5  28 o 38.218  0.9024 14.611  0.6829  14.784  1.0445  14.481  0.9026  38.412  1.3596 38.025  1.1868 0.3863029      1.804742  
1 1 1 11 5  29 o 104.620 0.8399 109.422 1.7365  110.942 2.6780  108.318 2.2809  105.234 1.2724 104.006 1.0965 1.227470       1.679711  
1 1 1 11 5  30 o 33.194  1.1174 11.058  0.7418  11.219  1.0569  10.901  1.0412  33.432  1.5807 32.956  1.5797 0.4764786      2.234785  
1 1 1 11 5  31 o 32.611  0.9788 10.658  0.6378  11.337  0.9173  10.022  0.8874  33.617  1.3643 31.605  1.4038 2.011791       1.957584  
1 1 1 11 5  32 o 37.293  0.9222 13.959  0.6877  13.786  0.9808  14.126  0.9644  37.063  1.3231 37.522  1.2851 -0.4582787     1.844494  
1 1 1 11 5  33 o 25.752  1.5374 6.8850  0.7699  7.8530  1.0281  5.6488  1.1618  27.909  1.8419 23.595  2.4620 4.314114       3.074792  
1 1 1 11 5  34 o 47.254  0.8744 22.418  0.8196  22.256  1.0898  22.630  1.2436  47.072  1.1576 47.436  1.3108 -0.3642845     1.748773  
1 1 1 11 5  35 o 29.614  1.0657 8.8556  0.6307  8.7902  0.9081  8.9166  0.8767  29.502  1.5390 29.726  1.4746 -0.2232513     2.131416  
1 1 1 11 5  36 o 23.383  1.2491 5.5651  0.5826  5.4251  0.8488  5.6899  0.8011  23.089  1.8381 23.677  1.6917 -0.5881996     2.498140  
1 1 1 11 5  37 o 18.243  1.5382 3.4480  0.5610  3.4749  0.8055  3.4226  0.7819  18.304  2.2002 18.181  2.1503 0.1237812      3.076457  
1 1 1 11 5  38 o 29.757  1.2234 8.8670  0.6963  9.8569  1.1963  8.3598  0.8563  30.885  1.9367 28.630  1.4954 2.254742       2.446868  
1 1 1 11 5  39 f 38.774  0.9082 15.295  0.7037  15.217  1.0151  15.368  0.9763  38.663  1.3128 38.884  1.2555 -0.2205925     1.816480  
1 1 1 11 5  40 o 9.4582  2.3158 1.0072  0.5439  0.7416  0.7854  1.2520  0.7540  8.6262  3.2833 10.290  3.2668 -1.663904      4.631626  
1 1 1 11 5  41 o 11.022  2.2501 1.4469  0.5433  1.9697  0.7899  0.9774  0.7485  12.808  3.1103 9.2349  3.2523 3.573572       4.500153  
1 1 1 11 5  42 o 9.0651  2.3447 0.9316  0.5596  1.2048  0.8214  0.6949  0.7646  9.8766  3.4136 8.2536  3.2153 1.622974       4.689441  
1 1 1 11 5  43 o 6.0624  2.0284 -0.5657 0.6538  -0.6620 0.9227  -0.4687 0.9265  5.9359  2.8300 6.1889  2.9068 -0.2529759     4.056891  
1 1 1 11 5  44 o 6.6444  2.1535 -0.0477 0.6524  -0.0725 0.9184  -0.0225 0.9268  6.5945  3.0293 6.6942  3.0616 -0.9969234E-01 4.307018  
1 1 1 11 5  45 f 6.1891  1.9807 -0.1297 0.5581  0.5713  0.7919  -0.8219 0.7868  7.3172  3.1061 5.0611  2.4587 2.256032       3.961472  
1 1 1 11 6  0  o 171.013 1.9500 292.626 6.6675  292.626 6.6675  292.626 6.6675  171.013 1.9500 171.013 1.9500 0.000000       0.000000  
1 1 1 11 6  1  o 59.799  0.6240 35.617  0.7391  36.783  1.1341  34.757  0.9744  60.646  0.9350 58.953  0.8264 1.693161       1.247909  
1 1 1 11 6  2  o 275.074 1.9930 756.927 10.745  759.106 16.991  755.475 13.871  275.381 3.0850 274.767 2.5241 0.6141357      3.986032  
1 1 1 11 6  3  o 42.039  0.7781 17.709  0.6511  17.301  0.9630  18.053  0.8838  41.591  1.1577 42.486  1.0401 -0.8947525     1.556295  
1 1 1 11 6  4  o 95.432  0.8175 90.302  1.4988  88.344  1.8652  93.871  2.5180  93.986  0.9922 96.878  1.2996 -2.891693      1.635081  
1 1 1 11 6  5  o 29.906  0.6871 8.9509  0.4105  9.4248  0.5805  8.4766  0.5806  30.698  0.9454 29.113  0.9972 1.585325       1.374141  
1 1 1 11 6  6  o 100.546 0.7511 101.106 1.5104  101.045 2.1275  101.168 2.1445  100.515 1.0583 100.576 1.0661 -0.6120300E-01 1.502207  
1 1 1 11 6  7  o 73.745  0.6431 54.375  0.9484  55.212  1.3543  53.570  1.3285  74.301  0.9114 73.188  0.9076 1.113655       1.286229  
1 1 1 11 6  8  o 194.314 1.2079 378.366 4.6704  384.657 6.3252  370.825 6.9254  196.097 1.6128 192.531 1.7985 3.565201       2.415715  
1 1 1 11 6  9  o 204.312 1.2207 417.749 4.8179  418.190 6.0744  417.000 7.9111  204.468 1.4854 204.156 1.9375 0.3118439      2.441391  
1 1 1 11 6  10 o 163.252 1.0475 266.886 3.3833  268.599 4.4762  264.603 5.1673  163.868 1.3658 162.637 1.5886 1.231354       2.095008  
1 1 1 11 6  11 o 119.430 1.0841 142.015 2.5828  152.423 3.8231  133.277 3.5031  123.436 1.5486 115.424 1.5175 8.011795       2.168183  
1 1 1 11 6  12 o 91.300  0.7588 83.295  1.3834  82.027  1.8983  84.730  2.0202  90.560  1.0481 92.039  1.0975 -1.479500      1.517531  
1 1 1 11 6  13 o 79.622  0.7884 62.045  1.1078  60.571  1.2847  66.319  2.1878  77.822  0.8254 81.422  1.3435 -3.599861      1.576810  
1 1 1 11 6  14 o 154.696 1.0110 239.548 3.0910  240.255 4.0737  238.589 4.7455  154.971 1.3143 154.421 1.5366 0.5495300      2.022005  
1 1 1 11 6  15 o 45.018  0.8083 20.733  0.6648  21.454  0.8002  19.126  1.1948  46.313  0.8639 43.722  1.3663 2.591702       1.616508  
1 1 1 11 6  16 o 17.458  1.4348 2.4845  0.4400  1.9520  0.4975  4.3965  0.9427  13.965  1.7813 20.951  2.2498 -6.986634      2.869630  
1 1 1 11 6  17 o 67.352  0.7595 46.011  0.9385  47.005  1.1289  43.784  1.6889  68.553  0.8234 66.151  1.2766 2.401367       1.519076  
1 1 1 11 6  18 o 52.723  0.7677 27.688  0.7013  27.568  0.8090  28.052  1.4064  52.499  0.7705 52.946  1.3281 -0.4474678     1.535440  
1 1 1 11 6  19 o 67.164  0.7699 44.959  0.9027  44.776  1.0456  45.495  1.7891  66.906  0.7814 67.422  1.3268 -0.5169601     1.539800  
1 1 1 11 6  20 f 39.674  0.8350 16.511  0.5960  17.653  0.7169  13.958  1.0720  42.007  0.8534 37.340  1.4355 4.667469       1.670011  
1 1 1 11 6  21 o 60.917  0.7850 37.389  0.9186  38.071  1.1546  36.212  1.5165  61.685  0.9359 60.148  1.2606 1.537014       1.570027  
1 1 1 11 6  22 o 43.215  0.9157 18.755  0.7858  19.244  1.0584  18.154  1.1731  43.848  1.2069 42.582  1.3774 1.265800       1.831399  
1 1 1 11 6  23 o 114.096 0.8433 130.302 1.8990  130.320 2.4916  130.277 2.9332  114.114 1.0917 114.078 1.2856 0.3595734E-01  1.686633  
1 1 1 11 6  24 o 68.690  0.6599 47.196  0.9064  48.539  1.2956  45.909  1.2684  69.646  0.9301 67.733  0.9364 1.913300       1.319802  
1 1 1 11 6  25 o 58.550  0.7249 34.417  0.8439  33.208  1.2509  35.428  1.1433  57.600  1.0859 59.500  0.9608 -1.899956      1.449899  
1 1 1 11 6  26 o 22.980  1.2429 5.2688  0.5678  5.0738  0.7567  5.5201  0.8590  22.498  1.6816 23.462  1.8308 -0.9635601     2.485857  
1 1 1 11 6  27 o 45.862  0.8686 21.052  0.7965  20.670  1.1102  21.458  1.1433  45.434  1.2218 46.290  1.2350 -0.8563805     1.737194  
1 1 1 11 6  28 f 42.876  0.7956 18.413  0.6822  18.609  0.9623  18.214  0.9674  43.107  1.1162 42.646  1.1342 0.4608498      1.591289  
1 1 1 11 6  29 o 11.144  2.3452 1.1564  0.5806  1.8903  0.9049  0.6427  0.7570  13.400  3.3757 8.8881  3.2564 4.511664       4.690343  
1 1 1 11 6  30 o 24.785  1.3814 6.1977  0.6822  5.6266  0.9698  6.7571  0.9599  23.644  2.0509 25.926  1.8512 -2.281893      2.762815  
1 1 1 11 6  31 o 12.319  2.2461 1.5978  0.5588  1.8001  0.8047  1.4094  0.7767  13.046  3.1211 11.593  3.2310 1.453709       4.492282  
1 1 1 11 6  32 o 10.438  2.5229 1.0438  0.6416  1.2865  0.8172  0.6540  1.0357  11.161  3.3752 9.7143  3.7508 1.447001       5.045837  
1 1 1 11 6  33 o 27.072  1.2312 7.4453  0.6601  7.9046  0.8916  6.8882  0.9820  28.021  1.5909 26.123  1.8795 1.897976       2.462415  
1 1 1 11 6  34 o 34.123  0.9638 11.729  0.6569  11.071  0.9297  12.385  0.9284  33.160  1.4018 35.085  1.3230 -1.925724      1.927520  
1 1 1 11 6  35 o 8.5488  2.1613 0.4102  0.5443  -0.4311 0.7673  1.2622  0.7722  6.1949  2.8183 10.903  3.2775 -4.707757      4.322606  
1 1 1 11 6  36 o 6.4242  2.0217 -0.2535 0.5309  -0.5107 0.7722  -0.0229 0.7310  6.0487  2.7782 6.7998  2.9377 -0.7510586     4.043325  
1 1 1 11 6  37 o 54.799  0.7751 30.310  0.8493  29.316  1.1932  31.330  1.2090  53.884  1.1072 55.714  1.0850 -1.830524      1.550210  
1 1 1 11 6  38 o 8.3652  2.4057 0.4431  0.6060  0.4844  1.0352  0.4216  0.7475  8.8694  3.6416 7.8611  3.1446 1.008349       4.811375  
1 1 1 11 6  39 o 16.411  1.8224 2.8724  0.5910  3.0063  0.9161  2.7770  0.7735  16.659  2.7495 16.163  2.3928 0.4962997      3.644897  
1 1 1 11 6  40 o 17.536  1.6268 3.3423  0.5675  3.0964  0.8220  3.5663  0.7845  16.833  2.4416 18.239  2.1505 -1.406759      3.253661  
1 1 1 11 6  41 o 19.693  1.4758 4.1884  0.5796  4.0853  0.8443  4.2804  0.7971  19.401  2.1759 19.985  1.9943 -0.5838108     2.951571  
1 1 1 11 6  42 o 10.811  2.4680 1.5166  0.6183  1.7382  0.8319  1.2431  0.9241  11.665  3.3740 9.9568  3.6028 1.708592       4.936008  
1 1 1 11 6  43 o 21.437  1.7157 5.2965  0.7319  4.9430  1.0581  5.6207  1.0134  20.578  2.5710 22.296  2.2725 -1.717585      3.431373  
1 1 1 11 6  44 o 9.7298  2.4766 1.3317  0.6435  1.8859  0.9216  0.8045  0.8989  11.254  3.6157 8.2061  3.3854 3.047439       4.953239  
1 1 1 11 7  0  o 226.665 1.8268 513.964 8.2802  513.964 8.2802  513.964 8.2802  226.665 1.8268 226.665 1.8268 0.000000       0.000000  
1 1 1 11 7  1  o 351.549 1.9687 1236.91 13.842  1238.98 19.615  1234.85 19.536  351.843 2.7875 351.256 2.7809 0.5867920      3.937490  
1 1 1 11 7  2  o 117.831 0.7325 138.760 1.7250  136.377 2.3881  141.360 2.4945  116.774 1.0225 118.888 1.0491 -2.113724      1.464975  
1 1 1 11 7  3  o 83.531  0.7079 69.764  1.1819  70.256  1.7060  69.310  1.6388  83.814  1.0178 83.248  0.9843 0.5659790      1.415838  
1 1 1 11 7  4  o 217.943 1.2466 475.140 5.4338  477.008 7.7207  473.306 7.6489  218.368 1.7678 217.519 1.7582 0.8487549      2.493289  
1 1 1 11 7  5  o 210.342 1.2062 442.579 5.0742  442.730 7.1731  442.427 7.1788  210.378 1.7048 210.306 1.7068 0.7199097E-01  2.412355  
1 1 1 11 7  6  o 107.379 0.9018 113.077 1.7214  110.527 2.0052  120.224 3.3565  105.126 0.9537 109.632 1.5308 -4.505730      1.803597  
1 1 1 11 7  7  o 125.285 0.8073 156.803 1.9340  156.361 2.4035  157.613 3.2574  125.038 0.9611 125.532 1.2974 -0.4938965     1.614651  
1 1 1 11 7  8  o 211.096 1.2577 445.532 5.1178  444.799 6.4284  446.800 8.4574  210.870 1.5243 211.321 2.0011 -0.4507294     2.515487  
1 1 1 11 7  9  o 82.486  0.7925 67.845  1.1786  67.576  1.3911  68.531  2.2188  82.200  0.8461 82.773  1.3403 -0.5725784     1.585063  
1 1 1 11 7  10 o 152.863 0.9551 232.794 2.7864  230.619 3.4497  236.875 4.7262  151.846 1.1359 153.879 1.5357 -2.032791      1.910143  
1 1 1 11 7  11 o 231.757 1.3743 536.989 6.1400  535.696 7.7118  539.228 10.148  231.396 1.6664 232.118 2.1859 -0.7219696     2.748659  
1 1 1 11 7  12 o 144.252 1.1625 207.498 3.2454  205.472 4.0920  210.932 5.3283  143.315 1.4276 145.188 1.8350 -1.873322      2.324920  
1 1 1 11 7  13 o 126.987 0.9998 161.337 2.3505  161.353 2.8314  161.301 4.2158  127.007 1.1146 126.966 1.6602 0.4149628E-01  1.999690  
1 1 1 11 7  14 f 114.016 0.7770 129.732 1.6930  129.009 2.1011  131.068 2.8585  113.570 0.9250 114.462 1.2487 -0.8923187     1.553976  
1 1 1 11 7  15 o 46.254  0.6648 21.477  0.5971  21.727  0.7608  21.076  0.9635  46.608  0.8162 45.901  1.0496 0.7061996      1.329559  
1 1 1 11 7  16 o 39.333  0.8986 15.088  0.6682  14.339  0.8117  16.663  1.1773  37.860  1.0719 40.807  1.4425 -2.947189      1.797158  
1 1 1 11 7  17 o 77.776  0.6814 60.716  1.0471  61.897  1.3851  59.141  1.5998  78.664  0.8804 76.888  1.0403 1.775703       1.362843  
1 1 1 11 7  18 o 81.436  0.7047 66.187  1.1273  65.519  1.4590  67.177  1.7756  80.930  0.9014 81.942  1.0834 -1.011696      1.409396  
1 1 1 11 7  19 o 70.239  0.6625 49.407  0.8928  49.536  1.1156  49.178  1.4889  70.371  0.7926 70.107  1.0619 0.2640076      1.325086  
1 1 1 11 7  20 o 70.502  0.7858 48.621  0.9583  47.554  1.1001  51.977  1.9515  68.947  0.7978 72.058  1.3541 -3.110252      1.571655  
1 1 1 11 7  21 o 143.077 1.0708 206.440 2.7831  208.490 3.3135  201.530 5.1283  144.334 1.1479 141.820 1.8080 2.513992       2.141630  
1 1 1 11 7  22 o 99.498  1.2287 96.075  2.0416  93.650  2.3053  104.891 4.3955  96.729  1.1916 102.267 2.1491 -5.537239      2.457318  
1 1 1 11 7  23 o 68.366  1.0563 47.037  1.1542  47.187  1.2911  46.439  2.5754  68.672  0.9400 68.061  1.8920 0.6101074      2.112624  
1 1 1 11 7  24 f 67.129  1.0490 45.074  1.0501  45.040  1.1503  45.245  2.5722  67.092  0.8573 67.167  1.9148 -0.7450867E-01 2.097955  
1 1 1 11 7  25 o 28.263  0.9674 8.0151  0.5456  8.3088  0.7558  7.6954  0.7884  28.806  1.3119 27.719  1.4222 1.086836       1.934851  
1 1 1 11 7  26 o 62.388  0.7869 38.968  0.9818  39.644  1.3901  38.296  1.3869  62.928  1.1045 61.848  1.1212 1.080517       1.573849  
1 1 1 11 7  27 o 96.264  0.8020 92.823  1.5331  92.414  2.3072  93.146  2.0515  96.067  1.2008 96.461  1.0634 -0.3936996     1.603967  
1 1 1 11 7  28 o 71.186  0.7087 50.715  1.0088  49.841  1.4086  51.635  1.4454  70.557  0.9982 71.815  1.0063 -1.258324      1.417421  
1 1 1 11 7  29 o 60.595  0.7831 36.943  0.9403  35.442  1.4133  38.135  1.2596  59.478  1.1881 61.712  1.0206 -2.233295      1.566255  
1 1 1 11 7  30 o 17.402  1.9855 3.1533  0.6616  2.4791  0.9387  3.8191  0.9328  15.350  3.1657 19.455  2.3973 -4.104795      3.970950  
1 1 1 11 7  31 o 40.028  0.9520 16.228  0.7529  17.276  1.0108  14.922  1.1286  41.506  1.2176 38.550  1.4638 2.956219       1.903991  
1 1 1 11 7  32 o 75.848  0.9011 57.411  1.2944  56.757  1.5882  58.703  2.2338  75.249  1.0553 76.447  1.4610 -1.197914      1.802279  
1 1 1 11 7  33 o 13.780  2.0923 1.9876  0.5762  2.7501  0.8356  1.2963  0.7957  16.430  2.5428 11.129  3.3233 5.301430       4.184531  
1 1 1 11 7  34 o 8.3933  2.2596 0.4407  0.5483  0.9017  0.7962  0.0249  0.7561  9.7040  3.3603 7.0827  3.0218 2.621335       4.519122  
1 1 1 11 7  35 o 14.781  1.9281 2.2896  0.5577  2.4917  0.8047  2.1029  0.7735  15.551  2.5874 14.010  2.8594 1.541210       3.856285  
1 1 1 11 7  36 o 44.163  0.8277 19.659  0.7308  20.274  1.0503  19.081  1.0174  44.832  1.1714 43.494  1.1696 1.338627       1.655336  
1 1 1 11 7  37 o 31.873  1.0108 10.362  0.6411  9.1874  0.9075  11.531  0.9057  30.034  1.5107 33.712  1.3433 -3.677942      2.021611  
1 1 1 11 7  38 o 8.3022  2.2793 0.3435  0.5659  1.1121  0.8997  -0.1596 0.7280  10.217  3.5688 6.3872  2.8365 3.829884       4.558691  
1 1 1 11 7  39 o 24.116  1.5016 6.2148  0.6798  5.8581  1.1609  6.4009  0.8385  23.352  2.4858 24.879  1.6852 -1.526964      3.003152  
1 1 1 11 7  40 o 13.186  2.0645 1.9983  0.5512  2.7959  0.8078  1.3033  0.7540  15.934  2.5349 10.438  3.2594 5.495756       4.129060  
1 1 1 11 7  41 o 9.4072  2.3280 1.0424  0.5442  1.2769  0.7913  0.8319  0.7496  10.149  3.3536 8.6653  3.2297 1.483784       4.655953  
1 1 1 11 7  42 o 17.999  2.0848 3.8684  0.7076  5.2388  1.0359  2.6695  0.9689  21.584  2.3996 14.414  3.4099 7.169929       4.169561  
1 1 1 11 7  43 o 16.838  1.9016 3.3171  0.6332  3.5897  0.9830  3.1239  0.8277  17.267  2.8465 16.409  2.5223 0.8579502      3.803202  
1 1 1 11 7  44 o 7.5542  2.3174 0.4771  0.6568  0.7619  0.9229  0.1849  0.9350  8.1035  3.3921 7.0048  3.1582 1.098708       4.634706  
1 1 1 11 8  0  o 376.907 2.9817 1421.55 22.473  1421.55 22.473  1421.55 22.473  376.907 2.9817 376.907 2.9817 0.000000       0.000000  
1 1 1 11 8  1  o 67.503  0.7104 45.201  0.9430  43.633  1.2173  47.553  1.4913  66.052  0.9215 68.954  1.0813 -2.901779      1.420719  
1 1 1 11 8  2  o 82.443  0.5764 67.925  0.9498  69.328  1.3715  66.632  1.3167  83.260  0.8236 81.625  0.8065 1.634903       1.152770  
1 1 1 11 8  3  o 29.549  0.7467 8.8787  0.4293  8.0337  0.6725  9.4600  0.5578  28.342  1.1864 30.756  0.9069 -2.414135      1.493308  
1 1 1 11 8  4  o 116.102 0.8365 132.288 1.8973  123.811 2.4039  146.295 3.0899  111.263 1.0803 120.941 1.2774 -9.678200      1.672978  
1 1 1 11 8  5  o 225.021 1.3346 506.554 5.8066  506.545 7.3287  506.569 9.5173  225.030 1.6284 225.012 2.1149 0.1892090E-01  2.669126  
1 1 1 11 8  6  o 224.157 1.3279 503.321 5.7713  505.297 7.3213  500.078 9.3795  224.751 1.6288 223.563 2.0977 1.188049       2.655814  
1 1 1 11 8  7  o 83.887  0.6482 70.060  1.0349  69.356  1.2769  71.409  1.7667  83.277  0.7667 84.497  1.0454 -1.220657      1.296397  
1 1 1 11 8  8  o 153.875 0.9512 237.683 2.8349  240.290 3.5973  233.410 4.6052  154.997 1.1604 152.752 1.5074 2.245193       1.902332  
1 1 1 11 8  9  o 122.174 0.8023 148.656 1.8604  147.292 2.2890  151.313 3.1934  121.355 0.9431 122.993 1.2982 -1.637733      1.604601  
1 1 1 11 8  10 o 195.962 1.1768 384.802 4.4632  386.636 5.6481  381.754 7.2829  196.596 1.4365 195.327 1.8643 1.268677       2.353516  
1 1 1 11 8  11 o 154.071 0.9621 237.386 2.8499  237.187 3.5678  237.737 4.7370  153.989 1.1585 154.153 1.5365 -0.1634216     1.924251  
1 1 1 11 8  12 o 146.550 0.9229 215.349 2.6155  216.838 3.3075  212.865 4.2727  147.234 1.1232 145.866 1.4646 1.368561       1.845716  
1 1 1 11 8  13 o 102.399 0.9976 102.522 1.9800  95.871  2.4749  114.348 3.3003  97.895  1.2641 106.902 1.5436 -9.007736      1.995129  
1 1 1 11 8  14 f 28.715  1.0662 8.9339  0.5218  9.6984  0.6129  6.9198  0.9948  31.138  0.9841 26.292  1.8918 4.845884       2.132420  
1 1 1 11 8  15 o 46.026  0.6338 21.005  0.5453  20.679  0.6600  21.705  0.9682  45.471  0.7257 46.581  1.0392 -1.110260      1.267576  
1 1 1 11 8  16 o 26.731  0.8467 7.0171  0.4282  6.7577  0.5218  7.5518  0.7493  25.991  1.0039 27.472  1.3637 -1.480541      1.693363  
1 1 1 11 8  17 f 69.827  0.6422 48.529  0.8540  47.984  1.0541  49.570  1.4567  69.263  0.7609 70.391  1.0347 -1.128197      1.284407  
1 1 1 11 8  18 o 114.484 0.7915 131.057 1.7444  130.826 2.1870  131.460 2.8920  114.355 0.9562 114.614 1.2616 -0.2590714     1.583061  
1 1 1 11 8  19 f 31.621  0.9021 10.006  0.5690  9.9881  0.7768  10.027  0.8358  31.591  1.2294 31.650  1.3204 -0.5933380E-01 1.804151  
1 1 1 11 8  20 f 112.959 0.8341 127.370 1.8552  125.846 2.4133  129.571 2.9007  112.143 1.0760 113.775 1.2747 -1.631783      1.668155  
1 1 1 11 8  21 o 48.056  0.9281 22.418  0.8624  20.578  1.0710  25.809  1.4542  45.343  1.1810 50.769  1.4322 -5.425861      1.856283  
1 1 1 11 8  22 o 107.521 0.8833 115.607 1.8972  117.960 2.7621  113.505 2.6104  108.553 1.2722 106.488 1.2257 2.065536       1.766617  
1 1 1 11 8  23 o 62.774  0.9125 38.582  1.0915  42.291  1.8883  36.720  1.3376  64.980  1.4530 60.569  1.1042 4.410572       1.824941  
1 1 1 11 8  24 o 21.718  1.2609 4.5360  0.5327  3.9546  0.6657  5.5717  0.8885  19.864  1.6756 23.572  1.8846 -3.707462      2.521730  
1 1 1 11 8  25 o 32.121  1.3104 10.332  0.8418  10.332  0.8418  ?       ?       32.121  1.3104 ?       ?      ?              ?         
1 1 1 11 8  26 o 30.792  1.5132 9.5014  0.9319  9.5014  0.9319  ?       ?       30.792  1.5132 ?       ?      ?              ?         
1 1 1 11 8  27 o 52.334  0.8122 27.439  0.8351  27.491  1.0844  27.363  1.3090  52.402  1.0347 52.266  1.2522 0.1360550      1.624372  
1 1 1 11 8  28 o 34.062  1.0089 11.464  0.6795  10.604  0.8846  12.702  1.0613  32.530  1.3597 35.595  1.4908 -3.065517      2.017736  
1 1 1 11 8  29 o 60.575  0.8529 36.743  1.0327  35.891  1.4337  37.662  1.4889  59.846  1.1978 61.303  1.2144 -1.456829      1.705721  
1 1 1 11 8  30 o 30.621  1.3706 9.7389  0.8099  11.021  1.0635  7.9686  1.2495  33.128  1.6052 28.114  2.2221 5.013796       2.741257  
1 1 1 11 8  31 o 20.443  1.8227 4.4768  0.6871  4.9941  0.8551  3.5347  1.1540  22.265  1.9203 18.622  3.0986 3.643520       3.645424  
1 1 1 11 8  32 o 47.696  0.8169 22.786  0.7787  23.879  1.1250  21.781  1.0789  48.793  1.1528 46.599  1.1576 2.193848       1.633770  
1 1 1 11 8  33 o 43.645  0.8485 19.052  0.7390  20.668  1.0868  17.662  1.0080  45.360  1.1980 41.930  1.2019 3.429878       1.696997  
1 1 1 11 8  34 o 50.354  0.7916 25.449  0.7966  26.344  1.1537  24.634  1.1012  51.197  1.1268 49.511  1.1120 1.685749       1.583109  
1 1 1 11 8  35 o 24.267  1.1313 5.8698  0.5424  6.5367  0.8508  5.4132  0.7039  25.396  1.6750 23.138  1.5212 2.258261       2.262646  
1 1 1 11 8  36 o 15.872  1.8603 2.8303  0.5312  2.2298  0.8879  3.1651  0.6630  14.173  3.2068 17.570  1.8868 -3.396382      3.720670  
1 1 1 11 8  37 o 20.529  1.3877 4.0870  0.5516  5.5595  0.9318  3.2928  0.6843  23.187  2.0093 17.872  1.9145 5.315252       2.775355  
1 1 1 11 8  38 o 18.342  1.5912 3.6010  0.5562  3.2683  0.9117  3.7982  0.7019  17.507  2.6037 19.177  1.8300 -1.670078      3.182458  
1 1 1 11 8  39 o 8.9323  2.4566 0.7336  0.6079  0.8623  1.0276  0.6643  0.7540  9.4633  3.7184 8.4012  3.2114 1.062078       4.913218  
1 1 1 11 8  40 o 7.8993  2.2414 0.4869  0.5226  0.6875  0.8673  0.3726  0.6548  8.5989  3.4042 7.1996  2.9168 1.399216       4.482894  
1 1 1 11 8  41 o 9.6530  2.2589 0.9065  0.5348  1.9380  0.8868  0.3169  0.6705  12.316  3.4588 6.9904  2.9064 5.325255       4.517798  
1 1 1 11 8  42 o 25.882  1.5271 7.6791  0.7285  6.6509  1.2408  8.2200  0.8999  23.947  2.5907 27.817  1.6175 -3.870026      3.054221  
1 1 1 11 8  43 o 5.2145  1.7877 -0.8880 0.5399  -0.5819 0.9014  -1.0592 0.6741  5.9371  2.8159 4.4918  2.2034 1.445210       3.575475  
1 1 1 11 8  44 o 6.8094  2.2148 -0.4010 0.6342  1.0833  1.1645  -1.0268 0.7561  8.8275  3.7576 4.7913  2.3456 4.036229       4.429606  
1 1 1 11 9  0  o 28.155  0.8199 7.9473  0.4608  7.9473  0.4608  7.9473  0.4608  28.155  0.8199 28.155  0.8199 0.000000       0.000000  
1 1 1 11 9  1  o 321.035 1.8056 1031.08 11.588  1043.30 16.660  1019.62 16.130  322.875 2.5800 319.195 2.5266 3.679565       3.611112  
1 1 1 11 9  2  o 132.091 0.9454 174.460 2.4968  172.232 3.4821  176.818 3.5820  131.223 1.3268 132.958 1.3470 -1.735199      1.890729  
1 1 1 11 9  3  o 97.616  0.9051 95.730  1.7182  97.162  2.1965  93.472  2.7583  98.564  1.1142 96.669  1.4267 1.894531       1.810218  
1 1 1 11 9  4  o 229.831 1.5250 528.529 7.0099  527.305 9.8748  529.773 9.9526  229.564 2.1508 230.100 2.1627 -0.5358734     3.050079  
1 1 1 11 9  5  o 161.034 1.3970 259.454 4.4992  260.183 6.3763  258.731 6.3495  161.259 1.9770 160.809 1.9742 0.4502563      2.793967  
1 1 1 11 9  6  o 154.927 1.0849 240.057 3.3608  242.360 4.8111  237.861 4.6967  155.653 1.5455 154.202 1.5229 1.450882       2.169720  
1 1 1 11 9  7  o 79.536  0.7206 63.231  1.1458  61.829  1.5947  64.726  1.6474  78.625  1.0141 80.446  1.0239 -1.820892      1.441118  
1 1 1 11 9  8  o 127.745 0.8560 163.178 2.1387  162.996 2.7502  163.457 3.4018  127.658 1.0772 127.832 1.3306 -0.1740723     1.711949  
1 1 1 11 9  9  o 107.438 0.9137 113.779 1.7554  111.769 2.0543  119.218 3.3789  105.712 0.9717 109.164 1.5476 -3.452003      1.827350  
1 1 1 11 9  10 o 53.296  0.8113 28.189  0.7900  27.871  0.9394  28.957  1.4602  52.789  0.8898 53.803  1.3570 -1.013466      1.622697  
1 1 1 11 9  11 o 205.416 1.2293 423.369 4.9026  427.044 6.2399  417.442 7.9252  206.600 1.5101 204.232 1.9402 2.368332       2.458663  
1 1 1 11 9  12 o 128.294 0.8374 164.066 2.0460  162.760 2.5277  166.550 3.4843  127.562 0.9908 129.025 1.3502 -1.463493      1.674749  
1 1 1 11 9  13 o 25.705  1.0671 6.4234  0.4486  6.2903  0.5030  6.9414  0.9922  25.077  1.0028 26.333  1.8839 -1.256342      2.134163  
1 1 1 11 9  14 o 134.481 1.0204 179.505 2.3896  178.014 2.7614  183.952 4.7686  133.399 1.0350 135.562 1.7588 -2.162933      2.040756  
1 1 1 11 9  15 o 48.466  0.6310 23.556  0.5714  23.666  0.6946  23.327  1.0052  48.643  0.7139 48.289  1.0408 0.3538818      1.262094  
1 1 1 11 9  16 o 104.508 0.7451 108.573 1.4781  107.105 1.8170  111.446 2.5414  103.477 0.8780 105.540 1.2040 -2.062881      1.490127  
1 1 1 11 9  17 o 36.677  0.7330 13.786  0.5054  14.492  0.6259  12.463  0.8567  38.063  0.8222 35.292  1.2137 2.770844       1.465935  
1 1 1 11 9  18 o 24.952  0.9460 5.9063  0.4472  5.2940  0.5398  7.2465  0.7986  23.000  1.1735 26.904  1.4842 -3.903347      1.892063  
1 1 1 11 9  19 o 100.590 0.7419 101.195 1.4327  101.064 1.7900  101.430 2.3897  100.508 0.8905 100.672 1.1869 -0.1642227     1.483802  
1 1 1 11 9  20 o 63.463  0.6629 40.082  0.8021  39.592  0.9913  41.010  1.3651  62.910  0.7879 64.017  1.0662 -1.106670      1.325717  
1 1 1 11 9  21 o 67.068  0.6683 45.394  0.8690  46.662  1.1093  43.381  1.3980  68.295  0.8122 65.840  1.0616 2.454819       1.336663  
1 1 1 11 9  22 o 44.590  0.7401 19.466  0.6358  18.383  0.7888  21.473  1.0741  42.863  0.9201 46.318  1.1595 -3.455051      1.480212  
1 1 1 11 9  23 o 48.331  0.9261 23.575  0.8880  25.585  1.2179  21.294  1.2974  50.552  1.2046 46.109  1.4069 4.443642       1.852156  
1 1 1 11 9  24 o 34.331  1.0601 11.666  0.6963  11.340  0.8610  12.282  1.1839  33.654  1.2792 35.008  1.6909 -1.354427      2.120291  
1 1 1 11 9  25 o 96.202  0.9586 92.885  1.8156  93.774  2.3737  91.633  2.8185  96.772  1.2264 95.632  1.4736 1.139389       1.917209  
1 1 1 11 9  26 o 16.753  1.7806 2.8392  0.5929  3.0314  0.8138  2.6217  0.8656  17.367  2.3430 16.139  2.6819 1.228840       3.561211  
1 1 1 11 9  27 o 107.337 1.0011 115.489 2.1082  115.507 2.7285  115.462 3.3210  107.372 1.2706 107.302 1.5475 0.7032013E-01  2.002299  
1 1 1 11 9  28 o 68.824  0.9123 47.623  1.2369  48.431  1.6227  46.502  1.9107  69.536  1.1668 68.112  1.4026 1.423309       1.824503  
1 1 1 11 9  29 o 22.064  1.6564 5.0536  0.7017  4.3171  1.1141  5.5379  0.9035  20.662  2.6961 23.466  1.9251 -2.803587      3.312826  
1 1 1 11 9  30 o 67.937  0.9879 46.324  1.3414  44.203  1.8899  48.477  1.9043  66.365  1.4238 69.509  1.3698 -3.143616      1.975780  
1 1 1 11 9  31 o 44.397  0.9218 19.769  0.8165  19.920  1.1994  19.640  1.1147  44.549  1.3461 44.245  1.2597 0.3039207      1.843625  
1 1 1 11 9  32 o 28.587  1.1578 8.2910  0.6492  7.8943  1.0094  8.5707  0.8478  27.979  1.8039 29.196  1.4518 -1.217197      2.315572  
1 1 1 11 9  33 o 58.426  0.8082 34.214  0.9298  34.716  1.4525  33.865  1.2103  58.767  1.2358 58.086  1.0418 0.6813660      1.616317  
1 1 1 11 9  34 o 44.706  0.8827 20.160  0.7805  19.832  1.1906  20.408  1.0336  44.363  1.3419 45.048  1.1472 -0.6851120     1.765404  
1 1 1 11 9  35 o 32.092  1.0559 10.412  0.6668  10.477  1.0415  10.367  0.8680  32.143  1.6201 32.041  1.3545 0.1020851      2.111748  
1 1 1 11 9  36 o 10.622  2.2887 1.2525  0.5498  0.8055  0.8387  1.5893  0.7281  9.2819  3.4248 11.962  3.0370 -2.679836      4.577443  
1 1 1 11 9  37 o 10.416  2.3415 1.2017  0.5553  0.9808  0.8273  1.3827  0.7491  9.7349  3.4200 11.097  3.1992 -1.362504      4.683084  
1 1 1 11 9  38 o 28.257  1.0997 8.3335  0.5974  7.5918  0.9643  8.7954  0.7610  27.111  1.7785 29.402  1.2941 -2.291073      2.199486  
1 1 1 11 9  39 o 42.196  1.0434 17.909  0.8304  19.821  1.4673  17.008  1.0072  43.611  1.6823 40.781  1.2349 2.830414       2.086871  
1 1 1 11 9  40 o 6.5197  1.9645 -0.2067 0.5534  -2.3182 1.0388  0.6301  0.6539  5.0727  2.5293 7.9667  3.0066 -2.894019      3.928961  
1 1 1 11 9  41 o 21.723  1.4779 5.1717  0.6306  4.7316  0.9567  5.5098  0.8386  20.709  2.3098 22.737  1.8443 -2.027323      2.955745  
1 1 1 11 9  42 f 10.455  2.5846 1.4750  0.6380  1.7473  1.1181  1.3436  0.7769  10.862  3.9597 10.048  3.3230 0.8135214      5.169239  
1 1 1 11 9  43 o 12.365  2.2999 2.0528  0.5607  2.1532  0.9447  1.9982  0.6967  12.168  3.6186 12.561  2.8396 -0.3924599     4.599706  
1 1 1 11 9  44 o 10.798  2.6438 1.7365  0.6618  2.5219  1.1684  1.3654  0.8031  12.011  4.0750 9.5847  3.3694 2.426692       5.287586  
1 1 1 11 10 0  o 82.140  0.8157 67.493  1.3398  67.493  1.3398  67.493  1.3398  82.140  0.8157 82.140  0.8157 0.000000       0.000000  
1 1 1 11 10 1  o 281.470 1.7252 791.915 9.5835  798.914 14.836  786.903 12.554  282.518 2.6257 280.422 2.2385 2.095856       3.450338  
1 1 1 11 10 2  o 217.866 1.4548 474.854 6.3377  471.266 8.8596  478.614 9.0699  217.024 2.0412 218.707 2.0735 -1.683212      2.909614  
1 1 1 11 10 3  o 272.312 1.7873 742.208 9.7338  743.598 13.796  740.829 13.736  272.566 2.5307 272.058 2.5245 0.5074463      3.574541  
1 1 1 11 10 4  o 123.104 1.1629 151.600 2.8629  151.164 4.0243  152.046 4.0736  122.925 1.6369 123.282 1.6522 -0.3575439     2.325736  
1 1 1 11 10 5  o 275.087 1.8070 757.466 9.9412  759.945 14.121  755.029 13.998  275.533 2.5625 274.641 2.5484 0.8912048      3.613951  
1 1 1 11 10 6  o 330.199 2.1505 1091.92 14.202  1093.41 20.126  1090.44 20.043  330.423 3.0454 329.975 3.0370 0.4482727      4.300949  
1 1 1 11 10 7  f 195.667 1.3232 383.053 5.1778  380.969 7.2657  385.203 7.3806  195.127 1.8618 196.207 1.8808 -1.079926      2.646467  
1 1 1 11 10 8  o 92.678  1.0045 85.920  1.8617  85.675  2.6106  86.173  2.6556  92.544  1.4105 92.812  1.4306 -0.2681274     2.008998  
1 1 1 11 10 9  o 63.972  0.9938 40.932  1.2715  40.932  1.2715  ?       ?       63.972  0.9938 ?       ?      ?              ?         
1 1 1 11 10 10 o 148.176 0.9340 219.106 2.6425  217.843 3.2761  221.457 4.4703  147.575 1.1100 148.777 1.5024 -1.202301      1.867916  
1 1 1 11 10 11 o 57.476  0.6003 33.199  0.6454  33.494  0.7863  32.590  1.1302  57.870  0.6793 57.081  0.9900 0.7892380      1.200629  
1 1 1 11 10 12 o 145.859 0.9249 213.033 2.5949  213.515 3.2533  212.189 4.3025  146.096 1.1134 145.622 1.4773 0.4737854      1.849856  
1 1 1 11 10 13 o 56.249  0.8123 31.514  0.8574  31.255  1.0432  32.054  1.5055  55.898  0.9331 56.600  1.3300 -0.7020378     1.624653  
1 1 1 11 10 14 o 101.313 0.8570 101.740 1.4862  100.864 1.7029  104.541 3.0448  100.419 0.8479 102.207 1.4895 -1.788574      1.713930  
1 1 1 11 10 15 o 97.700  0.7085 95.945  1.3338  97.227  1.6808  93.765  2.1918  98.591  0.8524 96.810  1.1320 1.780472       1.417051  
1 1 1 11 10 16 o 28.981  0.8900 8.3171  0.5091  7.8970  0.6615  8.9274  0.7974  28.093  1.1774 29.868  1.3349 -1.774261      1.779947  
1 1 1 11 10 17 o 30.864  0.8013 9.5838  0.4644  9.6842  0.5680  9.3812  0.8066  31.113  0.9128 30.615  1.3173 0.4974823      1.602685  
1 1 1 11 10 18 o 56.798  0.6446 32.362  0.6979  32.565  0.8662  31.987  1.1784  57.057  0.7590 56.540  1.0421 0.5169029      1.289203  
1 1 1 11 10 19 o 101.674 0.7853 102.828 1.5613  100.580 1.9969  106.364 2.5043  100.260 0.9958 103.087 1.2146 -2.827583      1.570677  
1 1 1 11 10 20 o 8.5241  2.0608 0.6733  0.4335  0.8922  0.5418  0.2840  0.7226  9.3420  2.7299 7.7061  3.0879 1.635941       4.121562  
1 1 1 11 10 21 o 83.755  0.7030 69.891  1.1283  69.148  1.4034  71.248  1.8974  83.136  0.8440 84.374  1.1244 -1.238091      1.405907  
1 1 1 11 10 22 o 53.811  0.6976 29.039  0.7240  29.210  0.9119  28.748  1.1909  54.031  0.8438 53.591  1.1111 0.4399948      1.395215  
1 1 1 11 10 23 o 100.926 0.8725 101.982 1.7611  101.573 2.4918  102.390 2.4892  100.723 1.2370 101.129 1.2307 -0.4052887     1.744920  
1 1 1 11 10 24 o 25.717  1.3521 6.5677  0.6862  6.2571  0.8914  7.0195  1.0751  24.982  1.7840 26.451  2.0322 -1.468405      2.704190  
1 1 1 11 10 25 o 37.267  0.8858 14.015  0.6479  13.321  1.0053  14.509  0.8474  36.465  1.3785 38.069  1.1130 -1.603352      1.771691  
1 1 1 11 10 26 o 38.649  0.8147 14.900  0.6276  15.631  0.9348  14.300  0.8469  39.507  1.1830 37.791  1.1206 1.716339       1.629479  
1 1 1 11 10 27 o 27.759  1.0523 7.6106  0.5799  8.9050  0.8828  6.6282  0.7690  29.805  1.4810 25.713  1.4954 4.091606       2.104641  
1 1 1 11 10 28 o 36.431  0.9374 13.003  0.6709  14.892  1.0776  11.807  0.8574  38.537  1.3981 34.324  1.2490 4.213467       1.874749  
1 1 1 11 10 29 o 10.611  2.6218 0.9831  0.6628  1.2550  1.1178  0.8356  0.8231  11.559  3.9836 9.6619  3.4096 1.897376       5.243511  
1 1 1 11 10 30 o 11.974  2.7304 1.4021  0.7466  1.7897  1.1246  1.0966  0.9984  13.107  3.9584 10.840  3.7619 2.267605       5.460890  
1 1 1 11 10 31 o 51.840  0.9336 26.954  0.9096  27.032  1.5864  26.916  1.1102  51.863  1.5294 51.817  1.0713 0.4548645E-01  1.867289  
1 1 1 11 10 32 o 26.891  1.3073 7.1635  0.6353  7.6360  1.2050  6.9815  0.7477  27.438  2.1959 26.344  1.4191 1.094086       2.614550  
1 1 1 11 10 33 o 28.431  1.2679 7.9393  0.6435  8.7218  1.2537  7.6594  0.7497  29.282  2.1407 27.580  1.3592 1.701620       2.535753  
1 1 1 11 10 34 o 39.754  1.0351 16.282  0.7382  15.207  1.3705  16.722  0.8762  38.722  1.7697 40.786  1.0741 -2.063988      2.070132  
1 1 1 11 10 35 o 19.535  1.7494 4.0239  0.5954  3.8299  1.1567  4.0938  0.6944  19.025  3.0399 20.045  1.7322 -1.019852      3.498781  
1 1 1 11 10 36 o 20.016  1.6742 4.3329  0.5888  3.8576  1.1066  4.5206  0.6954  19.001  2.9118 21.031  1.6533 -2.029617      3.348404  
1 1 1 11 10 37 o 22.345  1.3701 5.2628  0.5973  4.6274  0.9157  5.7333  0.7880  21.051  2.1749 23.639  1.6667 -2.588335      2.740116  
1 1 1 11 10 38 f 17.922  1.6156 3.4069  0.5742  3.3960  0.8677  3.4154  0.7659  17.827  2.4336 18.016  2.1255 -0.1882343     3.231163  
1 1 1 11 10 39 o 15.119  2.3706 2.7332  0.6876  2.9123  1.0871  2.6137  0.8878  15.338  3.6016 14.901  3.0834 0.4369659      4.741179  
1 1 1 11 10 40 o 7.0599  2.1583 0.1808  0.5553  0.1570  0.8425  0.1991  0.7384  7.1807  3.1286 6.9391  2.9741 0.2415357      4.316638  
1 1 1 11 10 41 o 10.409  2.5993 1.4175  0.6907  1.0426  1.0712  1.6843  0.9038  9.4868  3.7746 11.331  3.5745 -1.844238      5.198524  
1 1 1 11 10 42 o 20.535  1.7765 4.7394  0.6816  5.3291  1.2180  4.4706  0.8224  20.960  2.9055 20.109  2.0449 0.8505993      3.552943  
1 1 1 11 10 43 o 6.5390  2.0952 0.0149  0.5854  0.2565  0.9048  -0.1590 0.7678  7.0831  3.1528 5.9948  2.7605 1.088322       4.190489  
1 1 1 11 11 0  o 180.952 1.4925 327.560 5.4006  327.560 5.4006  327.560 5.4006  180.952 1.4925 180.952 1.4925 0.000000       0.000000  
1 1 1 11 11 1  o 280.162 1.7239 786.805 9.5746  794.745 12.760  776.573 14.485  281.800 2.2639 278.524 2.6003 3.275909       3.447771  
1 1 1 11 11 2  o 128.874 0.9397 166.112 2.4217  164.893 3.3934  167.378 3.4572  128.393 1.3215 129.356 1.3363 -0.9634705     1.879366  
1 1 1 11 11 3  f 165.413 1.1415 273.652 3.7751  276.678 5.4187  270.798 5.2623  166.301 1.6292 164.526 1.5992 1.775330       2.282949  
1 1 1 11 11 4  o 143.949 1.1742 205.665 3.2409  201.672 4.0255  213.019 5.4638  141.988 1.4176 145.910 1.8723 -3.921799      2.348428  
1 1 1 11 11 5  o 136.143 0.9800 185.411 2.6685  185.009 3.7708  185.815 3.7769  135.995 1.3864 136.292 1.3856 -0.2961426     1.960071  
1 1 1 11 11 6  o 128.824 0.9410 165.875 2.4225  162.858 3.3480  169.190 3.5096  127.596 1.3120 130.051 1.3493 -2.455605      1.882001  
1 1 1 11 11 7  o 118.336 0.8921 140.028 2.1108  142.035 3.0285  138.132 2.9436  119.160 1.2708 117.512 1.2525 1.647949       1.784260  
1 1 1 11 11 8  o 45.909  0.9058 20.470  0.8086  23.657  1.3434  18.659  1.0126  48.629  1.3813 43.190  1.1723 5.438896       1.811683  
1 1 1 11 11 9  o 144.618 1.0332 209.186 2.9875  206.974 4.1632  211.534 4.2895  143.831 1.4473 145.405 1.4750 -1.574677      2.066461  
1 1 1 11 11 10 o 140.492 0.8894 198.408 2.4222  201.400 3.0805  193.562 3.9203  141.894 1.0855 139.091 1.4092 2.802979       1.778845  
1 1 1 11 11 11 o 37.248  0.6750 13.592  0.4626  13.170  0.5505  14.604  0.8534  36.288  0.7585 38.208  1.1167 -1.920589      1.349950  
1 1 1 11 11 12 o 189.031 1.1465 357.821 4.1806  358.361 5.2606  356.894 6.8870  189.246 1.3899 188.816 1.8237 0.4297180      2.292998  
1 1 1 11 11 13 o 58.731  0.7615 35.303  0.7819  36.190  0.9131  32.864  1.5134  60.153  0.7590 57.310  1.3204 2.842297       1.523006  
1 1 1 11 11 14 o 152.819 1.1219 233.337 3.0269  232.877 3.5294  234.618 5.8858  152.566 1.1567 153.071 1.9226 -0.5045166     2.243706  
1 1 1 11 11 15 f 51.445  0.7614 27.336  0.6585  28.108  0.7557  24.897  1.3425  53.012  0.7127 49.879  1.3458 3.133034       1.522859  
1 1 1 11 11 16 o 46.152  0.6727 21.744  0.5982  23.130  0.7651  19.564  0.9595  48.086  0.7955 44.219  1.0849 3.867184       1.345342  
1 1 1 11 11 17 o 38.302  0.7195 15.048  0.5169  15.825  0.6389  13.576  0.8795  39.773  0.8031 36.831  1.1940 2.941849       1.438956  
1 1 1 11 11 18 o 92.137  0.7126 84.535  1.2516  83.609  1.5470  86.289  2.1296  91.419  0.8461 92.856  1.1467 -1.437462      1.425110  
1 1 1 11 11 19 o 80.857  0.7163 65.501  1.1429  65.915  1.5011  64.929  1.7628  81.166  0.9247 80.548  1.0942 0.6181107      1.432626  
1 1 1 11 11 20 o 77.210  0.7768 58.678  1.0580  57.614  1.2282  61.741  2.0831  75.888  0.8092 78.532  1.3263 -2.643669      1.553663  
1 1 1 11 11 21 o 38.921  0.8660 15.363  0.6081  15.634  0.7221  14.703  1.1276  39.528  0.9134 38.314  1.4715 1.213787       1.731993  
1 1 1 11 11 22 o 65.012  0.7218 42.126  0.9359  44.600  1.3878  40.062  1.2675  66.755  1.0395 63.270  1.0016 3.485481       1.443557  
1 1 1 11 11 23 o 64.879  1.3753 0.0000  0.0000  ?       ?       42.153  1.7846  ?       ?      64.879  1.3753 ?              ?         
1 1 1 11 11 24 o 84.349  1.0289 71.267  1.7345  71.774  2.5052  70.799  2.4038  84.635  1.4800 84.064  1.4298 0.5709610      2.057811  
1 1 1 11 11 25 o 28.405  0.9720 8.0934  0.5509  7.9064  0.8016  8.2607  0.7584  28.092  1.4267 28.718  1.3204 -0.6263504     1.943947  
1 1 1 11 11 26 o 15.893  1.7445 2.6410  0.5274  2.0898  0.7704  3.1271  0.7234  14.147  2.8229 17.640  2.0506 -3.493207      3.489060  
1 1 1 11 11 27 o 77.828  0.7581 60.696  1.1688  60.348  1.7768  60.961  1.5518  77.624  1.1445 78.032  0.9943 -0.4082718     1.516107  
1 1 1 11 11 28 o 35.330  1.0232 12.540  0.7215  12.164  1.0439  12.885  0.9985  34.817  1.4991 35.842  1.3929 -1.024769      2.046324  
1 1 1 11 11 29 o 59.701  0.8843 34.990  0.9724  37.661  1.7906  33.872  1.1580  61.254  1.4616 58.149  0.9957 3.104450       1.768518  
1 1 1 11 11 30 o 57.254  0.9083 32.840  0.9793  33.044  1.7026  32.738  1.1972  57.355  1.4843 57.153  1.0473 0.2015724      1.816600  
1 1 1 11 11 31 o 11.933  2.3275 1.5383  0.5794  1.1770  0.9051  1.7891  0.7541  10.882  3.5867 12.985  2.9674 -2.103100      4.655058  
1 1 1 11 11 32 o 33.586  1.0656 11.350  0.7151  11.680  1.0393  11.054  0.9854  34.046  1.5264 33.126  1.4874 0.9196129      2.131205  
1 1 1 11 11 33 f 20.615  1.4840 4.4407  0.5936  3.7165  0.9086  4.9799  0.7840  19.056  2.3841 22.173  1.7679 -3.117268      2.968031  
1 1 1 11 11 34 o 55.367  0.7756 30.693  0.8278  31.389  1.3739  30.296  1.0372  55.815  1.2308 54.919  0.9443 0.8957214      1.551265  
1 1 1 11 11 35 o 8.1223  2.2423 0.4887  0.5128  0.5234  0.8452  0.4684  0.6450  8.5172  3.3642 7.7273  2.9655 0.7899637      4.484651  
1 1 1 11 11 36 o 8.1977  2.2359 0.5297  0.5005  0.6376  0.8487  0.4722  0.6197  8.7751  3.3939 7.6203  2.9118 1.154834       4.471784  
1 1 1 11 11 37 o 7.3887  2.2369 0.1548  0.5433  0.0921  1.0207  0.1795  0.6418  7.9857  3.4609 6.7917  2.8349 1.193985       4.473767  
1 1 1 11 11 38 o 7.1112  2.1098 0.1475  0.5470  -0.9977 1.0184  0.6119  0.6485  6.2205  2.9675 8.0018  2.9997 -1.781289      4.219512  
1 1 1 11 11 39 o 9.2954  2.6476 0.7908  0.6665  0.9246  1.4105  0.7524  0.7563  10.014  4.1927 8.5771  3.2343 1.436513       5.295281  
1 1 1 11 11 40 o 14.754  2.3076 2.7897  0.6477  2.2704  1.1104  3.0575  0.7974  12.925  3.9395 16.583  2.4042 -3.658288      4.615165  
1 1 1 11 11 41 f 20.820  2.5235 6.2802  0.7542  4.3208  1.6519  6.7962  0.8478  16.384  4.7598 25.256  1.6784 -8.872017      5.047038  
1 1 1 11 11 42 o 7.3356  2.2798 0.2748  0.5826  0.5252  1.1157  0.1809  0.6831  8.1670  3.5788 6.5042  2.8252 1.662760       4.559608  
1 1 1 11 11 43 o 6.3216  2.0864 -0.2210 0.5839  0.1883  1.0941  -0.3839 0.6904  7.3082  3.3359 5.3350  2.5067 1.973214       4.172739  
1 1 1 11 12 0  o 37.341  0.8779 13.967  0.6548  13.967  0.6548  13.967  0.6548  37.341  0.8779 37.341  0.8779 0.000000       0.000000  
1 1 1 11 12 1  o 128.782 1.0263 164.890 2.4016  163.489 2.8465  168.350 4.4740  127.849 1.1132 129.715 1.7245 -1.866608      2.052624  
1 1 1 11 12 2  f 226.166 1.6185 509.391 6.7835  505.129 8.1615  518.915 12.200  224.684 1.8162 227.649 2.6795 -2.965530      3.237020  
1 1 1 11 12 3  o 105.044 0.8967 111.695 1.7608  114.198 2.1516  106.618 3.0641  106.853 1.0068 103.235 1.4840 3.618103       1.793314  
1 1 1 11 12 4  o 199.736 1.3505 398.945 5.3905  392.682 7.4516  405.821 7.8076  198.095 1.8808 201.377 1.9386 -3.282501      2.701014  
1 1 1 11 12 5  o 89.972  1.0069 80.905  1.8104  79.095  2.5025  82.893  2.6224  88.918  1.4072 91.027  1.4404 -2.108902      2.013724  
1 1 1 11 12 6  o 163.242 1.1328 266.571 3.6976  264.059 5.1663  269.210 5.2943  162.454 1.5901 164.030 1.6138 -1.575577      2.265565  
1 1 1 11 12 7  o 57.700  0.9578 33.267  1.1045  32.340  1.5251  34.289  1.6016  56.857  1.3412 58.544  1.3678 -1.687454      1.915656  
1 1 1 11 12 8  o 79.653  0.9661 63.462  1.5387  62.828  2.1502  64.126  2.2030  79.246  1.3567 80.060  1.3758 -0.8139648     1.932221  
1 1 1 11 12 9  o 154.340 1.3621 238.248 4.2015  243.530 6.0833  233.431 5.8097  155.972 1.9501 152.708 1.9022 3.264450       2.724224  
1 1 1 11 12 10 o 163.709 1.1430 268.209 3.7422  269.491 5.3154  266.948 5.2695  164.096 1.6196 163.321 1.6133 0.7757111      2.285968  
1 1 1 11 12 11 f 73.977  0.6162 54.709  0.8408  54.660  1.0095  54.820  1.5191  73.927  0.6828 74.027  1.0260 -0.1004410     1.232458  
1 1 1 11 12 12 o 52.472  0.7176 27.835  0.7096  28.442  0.8735  26.658  1.2167  53.325  0.8191 51.619  1.1785 1.705406       1.435211  
1 1 1 11 12 13 o 90.115  0.8285 82.734  1.3764  85.228  1.6656  77.361  2.4442  92.305  0.9022 87.924  1.3900 4.381538       1.657099  
1 1 1 11 12 14 o 44.629  0.8022 19.355  0.5575  19.027  0.6155  20.851  1.3154  43.615  0.7056 45.644  1.4409 -2.028152      1.604412  
1 1 1 11 12 15 o 93.787  0.7014 87.960  1.2500  87.865  1.5430  88.140  2.1320  93.721  0.8232 93.853  1.1358 -0.1323700     1.402762  
1 1 1 11 12 16 o 164.415 1.0345 268.952 3.2371  265.228 3.9905  276.118 5.5357  162.790 1.2256 166.040 1.6670 -3.249863      2.069072  
1 1 1 11 12 17 o 82.405  0.6777 67.758  1.0615  67.354  1.3092  68.533  1.8134  82.054  0.7978 82.756  1.0956 -0.7017059     1.355301  
1 1 1 11 12 18 o 55.166  0.6729 30.786  0.7220  31.999  0.9295  28.941  1.1463  56.555  0.8218 53.777  1.0658 2.778057       1.345843  
1 1 1 11 12 19 o 36.772  0.6987 13.501  0.5131  14.065  0.7505  13.006  0.7032  37.491  1.0009 36.053  0.9752 1.437553       1.397454  
1 1 1 11 12 20 o 60.333  0.7057 35.885  0.8192  38.370  1.3799  34.533  1.0179  61.917  1.1143 58.749  0.8663 3.167671       1.411446  
1 1 1 11 12 21 o 62.793  0.6373 39.428  0.7997  40.095  1.1587  38.821  1.1050  63.300  0.9153 62.287  0.8870 1.012253       1.274544  
1 1 1 11 12 22 o 82.691  0.7703 68.447  1.2738  67.469  1.8041  69.419  1.7988  82.101  1.0987 83.281  1.0799 -1.179802      1.540585  
1 1 1 11 12 23 o 18.961  1.9120 3.9678  0.6299  2.9349  1.0865  4.4906  0.7730  16.761  3.3596 21.161  1.8264 -4.400009      3.824008  
1 1 1 11 12 24 o 61.287  0.8251 37.537  1.0097  38.768  1.4798  36.465  1.3811  62.223  1.1891 60.350  1.1443 1.873398       1.650283  
1 1 1 11 12 25 o 63.998  0.6940 40.904  0.8867  42.541  1.3026  39.490  1.2105  65.188  0.9991 62.809  0.9636 2.378986       1.388091  
1 1 1 11 12 26 o 64.666  0.7420 42.033  0.9532  40.299  1.4164  43.468  1.2887  63.437  1.1164 65.895  0.9778 -2.457550      1.484059  
1 1 1 11 12 27 o 30.013  1.1099 9.0399  0.6657  9.0332  0.9612  9.0461  0.9228  30.000  1.6020 30.026  1.5367 -0.2596855E-01 2.219826  
1 1 1 11 12 28 o 47.308  0.8421 22.440  0.7955  22.589  1.0970  22.275  1.1553  47.476  1.1553 47.139  1.2254 0.3370476      1.684141  
1 1 1 11 12 29 o 42.418  0.9153 18.090  0.7273  17.945  1.2730  18.160  0.8863  42.268  1.5058 42.569  1.0410 -0.3013382     1.830621  
1 1 1 11 12 30 o 63.610  0.8993 39.843  1.0646  42.662  1.9213  38.594  1.2789  65.166  1.4742 62.054  1.0305 3.111618       1.798637  
1 1 1 11 12 31 o 65.470  0.7548 42.195  0.9437  45.695  1.6209  40.400  1.1607  67.456  1.2014 63.484  0.9142 3.972473       1.509676  
1 1 1 11 12 32 o 21.376  1.3649 4.6007  0.5603  4.7457  0.9393  4.5207  0.6981  21.597  2.1747 21.156  1.6500 0.4410782      2.729838  
1 1 1 11 12 33 o 28.634  1.1111 8.0615  0.6259  9.5908  1.0022  7.0836  0.8013  30.788  1.6275 26.480  1.5131 4.307446       2.222254  
1 1 1 11 12 34 o 30.916  1.1149 9.7300  0.6871  9.1384  0.9913  10.277  0.9533  29.987  1.6529 31.846  1.4967 -1.859261      2.229821  
1 1 1 11 12 35 o 14.081  2.0662 2.1873  0.5588  2.1415  0.8473  2.2226  0.7434  13.861  3.1302 14.301  2.6977 -0.4394264     4.132318  
1 1 1 11 12 36 o 13.724  2.0233 2.1726  0.5300  1.6206  0.8554  2.5166  0.6753  11.917  3.4131 15.531  2.1740 -3.613722      4.046675  
1 1 1 11 12 37 o 25.898  1.1668 7.0072  0.5794  6.5117  0.9463  7.3044  0.7329  25.039  1.8896 26.757  1.3695 -1.717609      2.333698  
1 1 1 11 12 38 o 18.602  1.4917 3.6642  0.5413  3.8440  0.8738  3.5523  0.6895  18.846  2.3181 18.358  1.8779 0.4878025      2.983309  
1 1 1 11 12 39 o 22.446  1.5924 5.4305  0.6795  5.6139  1.1578  5.3341  0.8392  22.456  2.5779 22.437  1.8700 0.1925278E-01  3.184722  
1 1 1 11 12 40 o 9.5051  2.7925 0.7487  0.7720  1.6846  1.5455  0.4375  0.8912  11.138  4.4939 7.8725  3.3161 3.265316       5.584984  
1 1 1 11 12 41 o 9.7110  2.4852 1.2201  0.5846  1.3963  1.0969  1.1501  0.6909  9.9740  3.8583 9.4479  3.1336 0.5261564      4.970492  
1 1 1 11 12 42 o 7.8097  2.2282 0.4891  0.5427  1.2933  0.8922  0.0170  0.6837  9.5550  3.5310 6.0644  2.7187 3.490659       4.456367  
1 1 1 11 12 43 o 12.424  2.2334 1.9013  0.5697  3.4946  0.9812  1.0911  0.6997  16.017  3.1759 8.8320  3.1409 7.184898       4.466764  
1 1 1 11 13 0  o 74.397  0.9416 55.381  1.4006  55.381  1.4006  55.381  1.4006  74.397  0.9416 74.397  0.9416 0.000000       0.000000  
1 1 1 11 13 1  o 194.134 1.4156 375.499 5.0828  372.756 6.1071  381.682 9.1687  193.017 1.5820 195.251 2.3479 -2.234268      2.831146  
1 1 1 11 13 2  f 64.883  0.8327 42.260  1.0253  42.588  1.2666  41.637  1.7463  65.252  0.9705 64.514  1.3534 0.7382431      1.665429  
1 1 1 11 13 3  o 98.990  0.9269 98.763  1.7958  101.829 2.3322  94.298  2.8143  100.896 1.1558 97.084  1.4494 3.811386       1.853815  
1 1 1 11 13 4  o 44.748  0.8116 20.027  0.7264  20.027  0.7264  ?       ?       44.748  0.8116 ?       ?      ?              ?         
1 1 1 11 13 5  o 119.138 0.9787 141.658 2.1424  141.129 2.5629  142.885 3.9036  118.781 1.0789 119.495 1.6334 -0.7146378     1.957488  
1 1 1 11 13 6  o 53.933  0.8500 29.976  0.8788  32.768  1.1271  25.646  1.4034  57.236  0.9846 50.630  1.3859 6.606441       1.700080  
1 1 1 11 13 7  o 209.346 1.4125 438.739 5.9137  437.855 8.3295  439.637 8.3974  209.134 1.9914 209.557 2.0036 -0.4238434     2.824926  
1 1 1 11 13 8  o 43.970  0.8906 19.800  0.7417  17.853  1.2373  20.891  0.9267  42.240  1.4646 45.700  1.0138 -3.460129      1.781247  
1 1 1 11 13 9  o 170.469 1.1833 290.150 4.0241  281.529 5.4673  300.340 5.9444  167.716 1.6299 173.221 1.7158 -5.504715      2.366593  
1 1 1 11 13 10 o 69.512  0.9488 48.277  1.3180  50.172  1.9114  46.559  1.8200  70.810  1.3497 68.214  1.3340 2.596649       1.897678  
1 1 1 11 13 11 o 28.712  0.7177 8.5136  0.3210  8.6805  0.3578  7.8238  0.7274  29.461  0.6072 27.963  1.3006 1.498011       1.435365  
1 1 1 11 13 12 o 68.499  0.6118 46.565  0.7689  46.018  0.9170  47.859  1.4108  67.830  0.6760 69.167  1.0198 -1.336395      1.223505  
1 1 1 11 13 13 o 57.771  0.8226 33.266  0.8833  33.048  1.0658  33.744  1.5783  57.477  0.9271 58.066  1.3591 -0.5890388     1.645178  
1 1 1 11 13 14 o 41.877  0.6536 17.384  0.4946  17.176  0.5834  17.916  0.9322  41.439  0.7040 42.315  1.1015 -0.8757973     1.307232  
1 1 1 11 13 15 o 157.844 0.9870 251.034 3.0433  257.312 3.9314  241.648 4.8073  160.342 1.2259 155.346 1.5473 4.995911       1.974088  
1 1 1 11 13 16 o 33.940  0.8726 11.754  0.5417  12.105  0.6516  10.968  0.9747  34.784  0.9367 33.097  1.4725 1.686764       1.745153  
1 1 1 11 13 17 o 100.434 0.7009 100.910 1.4077  99.690  1.9711  102.180 2.0110  99.814  0.9874 101.053 0.9950 -1.238777      1.401768  
1 1 1 11 13 18 o 88.877  0.6679 79.031  1.1872  79.416  1.6931  78.658  1.6651  89.090  0.9502 88.664  0.9390 0.4260025      1.335871  
1 1 1 11 13 19 o 46.480  0.6772 21.559  0.6267  21.034  0.8428  22.208  0.9375  45.850  0.9190 47.110  0.9950 -1.259987      1.354495  
1 1 1 11 13 20 o 82.822  0.6629 68.636  1.0978  69.003  1.5664  68.282  1.5391  83.039  0.9432 82.605  0.9316 0.4340515      1.325713  
1 1 1 11 13 21 o 12.237  1.9247 1.5859  0.4605  1.8713  0.6342  1.2678  0.6696  13.439  2.4503 11.035  2.9687 2.404061       3.849324  
1 1 1 11 13 22 o 38.442  0.8385 14.788  0.6440  14.928  0.9347  14.661  0.8885  38.614  1.2103 38.269  1.1608 0.3448448      1.676967  
1 1 1 11 13 23 o 115.013 0.8549 132.434 1.9559  132.204 2.6326  132.717 2.9222  114.909 1.1455 115.117 1.2693 -0.2071075     1.709723  
1 1 1 11 13 24 o 45.398  0.9085 20.551  0.8229  22.051  1.2158  19.284  1.1178  46.919  1.2957 43.878  1.2738 3.041286       1.816936  
1 1 1 11 13 25 o 70.744  0.7353 50.307  1.0345  47.955  1.5249  52.312  1.4079  69.201  1.1018 72.287  0.9738 -3.086113      1.470505  
1 1 1 11 13 26 o 27.432  1.1757 7.5434  0.6443  7.7177  0.9382  7.3878  0.8863  27.729  1.6918 27.134  1.6331 0.5957012      2.351423  
1 1 1 11 13 27 o 115.710 0.8786 134.100 2.0202  133.253 2.7043  135.170 3.0389  115.312 1.1726 116.108 1.3087 -0.7962570     1.757168  
1 1 1 11 13 28 o 86.964  0.7491 75.769  1.3022  76.160  1.8755  75.404  1.8095  87.178  1.0756 86.750  1.0429 0.4285812      1.498243  
1 1 1 11 13 29 o 66.010  0.8691 43.710  1.1462  43.668  1.6587  43.749  1.5856  65.975  1.2571 66.045  1.2004 -0.7061005E-01 1.738155  
1 1 1 11 13 30 o 25.256  1.2834 6.5807  0.6331  5.4092  0.9432  7.5413  0.8541  23.136  2.0385 27.377  1.5600 -4.240934      2.566892  
1 1 1 11 13 31 o 45.217  0.8215 20.592  0.7192  20.317  1.1705  20.759  0.9116  44.948  1.3020 45.486  1.0021 -0.5381432     1.643009  
1 1 1 11 13 32 o 48.937  0.7925 23.952  0.7505  24.548  1.2348  23.603  0.9451  49.386  1.2501 48.488  0.9746 0.8986320      1.585099  
1 1 1 11 13 33 o 17.357  1.5989 3.1163  0.5340  2.9829  0.8731  3.1960  0.6750  16.995  2.5686 17.718  1.9047 -0.7235165     3.197786  
1 1 1 11 13 34 o 25.446  1.1425 6.4621  0.5622  7.1219  0.9399  6.0945  0.7016  26.386  1.7810 24.506  1.4315 1.879967       2.284956  
1 1 1 11 13 35 o 35.994  0.9611 13.251  0.6824  12.522  1.0380  13.807  0.9056  35.064  1.4802 36.924  1.2262 -1.859901      1.922162  
1 1 1 11 13 36 o 26.188  1.2556 7.0407  0.6552  7.9449  0.9563  6.2410  0.8994  27.791  1.7206 24.586  1.8290 3.204306       2.511149  
1 1 1 11 13 37 o 27.758  1.1706 8.0137  0.6436  7.6678  0.9666  8.2893  0.8627  27.144  1.7804 28.373  1.5203 -1.229183      2.341228  
1 1 1 11 13 38 o 19.258  1.4675 3.8482  0.5528  4.5059  0.9024  3.4531  0.6994  20.459  2.2054 18.057  1.9366 2.401358       2.934965  
1 1 1 11 13 39 o 18.208  1.9139 3.7764  0.6134  3.8626  1.1234  3.7398  0.7321  17.757  3.2869 18.660  1.9618 -0.9027271     3.827821  
1 1 1 11 13 40 o 11.803  2.8681 1.9914  0.7969  1.8331  1.5417  2.0491  0.9309  11.177  4.4971 12.429  3.5609 -1.252248      5.736259  
1 1 1 11 13 41 o 11.051  2.2438 1.6787  0.5514  1.0942  0.9044  2.0244  0.6956  9.2374  3.5212 12.866  2.7819 -3.628094      4.487561  
1 1 1 11 13 42 o 8.2091  1.9879 0.6261  0.5451  -1.0268 0.8790  1.6587  0.6948  5.2679  2.5684 11.150  3.0349 -5.882307      3.975844  
1 1 1 11 14 0  o 56.909  0.8703 32.412  0.9901  32.412  0.9901  32.412  0.9901  56.909  0.8703 56.909  0.8703 0.000000       0.000000  
1 1 1 11 14 1  o 160.783 1.2073 258.423 3.5948  257.949 4.3295  259.475 6.4504  160.570 1.3482 160.997 2.0033 -0.4276581     2.414657  
1 1 1 11 14 2  o 75.579  0.7941 56.807  1.0399  56.477  1.1994  57.808  2.0875  75.145  0.7980 76.013  1.3731 -0.8678513     1.588202  
1 1 1 11 14 3  o 52.880  0.7906 28.418  0.7148  28.845  0.8235  27.113  1.4398  53.703  0.7667 52.057  1.3829 1.646595       1.581225  
1 1 1 11 14 4  o 63.376  0.7852 39.802  0.8677  39.415  1.0030  40.951  1.7300  62.776  0.7989 63.976  1.3521 -1.200302      1.570455  
1 1 1 11 14 5  o 119.942 0.9975 141.492 2.1435  138.536 2.5098  149.461 4.1206  117.682 1.0663 122.202 1.6860 -4.520721      1.994908  
1 1 1 11 14 6  o 156.861 1.3906 245.003 4.3384  234.400 5.7880  258.600 6.5540  153.015 1.8913 160.706 2.0391 -7.690323      2.781190  
1 1 1 11 14 7  o 15.436  1.8038 2.3249  0.4822  2.2091  0.5596  2.6594  0.9505  14.854  1.8835 16.017  3.0770 -1.163179      3.607677  
1 1 1 11 14 8  o 101.660 0.8959 104.299 1.7025  105.975 2.0766  100.863 2.9734  102.926 1.0088 100.393 1.4809 2.533020       1.791823  
1 1 1 11 14 9  o 160.649 1.1304 257.976 3.6268  252.413 4.9767  264.277 5.2965  158.807 1.5669 162.491 1.6298 -3.683609      2.260831  
1 1 1 11 14 10 o 84.068  0.9966 70.648  1.6744  68.845  2.3135  72.631  2.4264  82.943  1.3946 85.192  1.4241 -2.248886      1.993241  
1 1 1 11 14 11 o 40.363  0.6043 15.317  0.3913  14.708  0.4340  17.968  0.9051  38.348  0.5659 42.378  1.0679 -4.030315      1.208589  
1 1 1 11 14 12 o 96.680  0.7090 92.569  1.2766  90.968  1.5391  96.096  2.2852  95.363  0.8070 97.998  1.1660 -2.634781      1.417987  
1 1 1 11 14 13 o 28.244  0.9990 7.2670  0.4386  6.8873  0.4805  9.1660  1.0745  26.238  0.9156 30.250  1.7760 -4.012306      1.998093  
1 1 1 11 14 14 o 66.574  0.5377 44.448  0.7116  45.439  0.9610  43.245  1.0589  67.399  0.7130 65.749  0.8052 1.649361       1.075496  
1 1 1 11 14 15 o 19.027  1.0339 3.6277  0.3930  3.4223  0.5556  3.8333  0.5559  18.487  1.5027 19.567  1.4206 -1.080126      2.067836  
1 1 1 11 14 16 o 85.367  0.6435 72.846  1.0979  74.566  1.5899  71.279  1.5179  86.328  0.9208 84.405  0.8992 1.923019       1.287037  
1 1 1 11 14 17 o 49.019  0.6086 24.042  0.5965  23.916  0.8496  24.164  0.8377  48.892  0.8689 49.146  0.8523 -0.2534103     1.217113  
1 1 1 11 14 18 o 59.220  0.6114 35.085  0.7241  34.281  1.0187  35.906  1.0293  58.535  0.8701 59.906  0.8591 -1.371449      1.222806  
1 1 1 11 14 19 o 77.260  0.6468 59.708  0.9992  60.531  1.4352  58.934  1.3918  77.776  0.9227 76.744  0.9068 1.032158       1.293671  
1 1 1 11 14 20 o 70.854  0.7218 50.250  1.0228  49.527  1.4502  50.965  1.4426  70.347  1.0307 71.362  1.0108 -1.015030      1.443642  
1 1 1 11 14 21 o 31.792  0.9146 10.061  0.5798  11.052  0.8586  9.2304  0.7861  33.223  1.2922 30.362  1.2946 2.861227       1.829160  
1 1 1 11 14 22 o 88.062  0.7503 77.834  1.3114  75.916  1.9678  79.365  1.7589  87.078  1.1299 89.047  0.9876 -1.968735      1.500693  
1 1 1 11 14 23 o 107.950 0.7714 116.664 1.6653  116.557 2.3728  116.767 2.3378  107.900 1.0995 107.999 1.0823 -0.9893036E-01 1.542865  
1 1 1 11 14 24 o 14.881  2.3949 2.3593  0.7281  1.3965  1.0611  3.2164  1.0011  11.911  3.8834 17.852  2.8039 -5.940690      4.789819  
1 1 1 11 14 25 o 68.346  0.7788 46.771  1.0645  45.755  1.4956  47.814  1.5153  67.593  1.1063 69.098  1.0965 -1.504951      1.557641  
1 1 1 11 14 26 o 44.343  0.7811 19.674  0.6919  20.226  1.0072  19.180  0.9522  44.930  1.1208 43.755  1.0881 1.174873       1.562163  
1 1 1 11 14 27 o 39.198  0.8581 15.359  0.6715  16.123  0.9870  14.701  0.9162  40.102  1.2306 38.295  1.1962 1.807247       1.716163  
1 1 1 11 14 28 o 42.209  0.9270 17.846  0.7581  18.008  1.2388  17.750  0.9585  42.344  1.4628 42.075  1.1390 0.2687798      1.853961  
1 1 1 11 14 29 o 34.336  1.1123 11.772  0.7610  13.219  1.1287  10.566  1.0304  36.260  1.5564 32.413  1.5895 3.846146       2.224627  
1 1 1 11 14 30 o 51.983  0.8410 27.121  0.8688  26.986  1.1637  27.291  1.3061  51.849  1.1222 52.116  1.2530 -0.2675781     1.682062  
1 1 1 11 14 31 o 28.581  1.0817 8.4526  0.5908  7.4574  0.9588  9.0616  0.7501  27.148  1.7660 30.014  1.2495 -2.865791      2.163323  
1 1 1 11 14 32 f 53.148  0.7743 28.054  0.7942  29.703  1.3247  27.129  0.9924  54.318  1.2194 51.979  0.9546 2.339104       1.548591  
1 1 1 11 14 33 o 11.226  2.2251 1.3791  0.5097  1.3246  0.8408  1.4108  0.6408  11.068  3.4392 11.385  2.8243 -0.3170691     4.450260  
1 1 1 11 14 34 o 23.798  1.2357 5.9932  0.5536  5.1706  0.9188  6.4620  0.6936  22.366  2.0540 25.231  1.3744 -2.865208      2.471402  
1 1 1 11 14 35 o 23.656  1.2300 5.7515  0.5621  5.7502  0.9212  5.7524  0.7095  23.570  1.9542 23.742  1.4942 -0.1718674     2.459956  
1 1 1 11 14 36 o 24.597  1.2167 6.5082  0.5660  5.2378  0.9063  7.3204  0.7247  22.399  2.0230 26.794  1.3522 -4.395269      2.433352  
1 1 1 11 14 37 o 16.701  1.6995 2.9897  0.5621  3.3503  0.8722  2.7335  0.7351  17.499  2.4922 15.902  2.3114 1.596676       3.399003  
1 1 1 11 14 38 o 7.3809  2.2020 0.2555  0.5692  -0.0609 0.8242  0.5440  0.7870  6.7562  3.0081 8.0056  3.2165 -1.249349      4.403901  
1 1 1 11 14 39 o 12.592  2.7424 2.2547  0.7798  1.5653  1.4640  2.5278  0.9214  10.914  4.3861 14.269  3.2932 -3.355509      5.484840  
1 1 1 11 14 40 o 7.9721  2.5600 0.1596  0.7138  1.0546  1.5850  -0.0681 0.7995  9.5471  4.2194 6.3972  2.9003 3.149914       5.120028  
1 1 1 11 14 41 o 13.984  2.0735 2.6963  0.5619  1.6472  0.9089  3.3452  0.7148  10.691  3.5942 17.277  2.0687 -6.585915      4.147001  
1 1 1 11 14 42 o 9.3658  2.3573 1.2812  0.5623  1.0684  0.9336  1.4024  0.7043  8.7202  3.5034 10.011  3.1550 -1.291205      4.714627  
1 1 1 11 15 0  o 139.507 1.1983 194.711 3.3428  194.711 3.3428  194.711 3.3428  139.507 1.1983 139.507 1.1983 0.000000       0.000000  
1 1 1 11 15 1  o 79.588  0.5653 63.340  0.8986  63.650  1.3080  63.063  1.2365  79.772  0.8199 79.404  0.7786 0.3678818      1.130679  
1 1 1 11 15 2  o 127.480 1.0862 162.214 2.6735  161.038 3.3612  164.240 4.4110  126.865 1.3247 128.095 1.7218 -1.229843      2.172419  
1 1 1 11 15 3  o 78.954  0.8120 62.558  1.1416  62.793  1.3397  61.936  2.1817  79.233  0.8454 78.675  1.3865 0.5580673      1.623920  
1 1 1 11 15 4  o 148.577 1.1559 217.613 3.0997  213.356 3.6476  228.676 5.8803  146.029 1.2489 151.125 1.9455 -5.096008      2.311884  
1 1 1 11 15 5  o 194.458 1.4090 380.657 5.1831  384.943 6.3875  372.396 8.8684  196.112 1.6285 192.803 2.2999 3.308243       2.818074  
1 1 1 11 15 6  o 48.830  0.8913 24.166  0.8350  25.014  1.0527  22.726  1.3711  50.005  1.0526 47.655  1.4386 2.349297       1.782555  
1 1 1 11 15 7  o 120.487 0.9936 145.468 2.2156  145.790 2.6696  144.754 3.9715  120.718 1.1057 120.256 1.6513 0.4620590      1.987273  
1 1 1 11 15 8  o 48.166  0.8420 22.523  0.7113  21.819  0.8207  24.648  1.4259  46.704  0.8786 49.628  1.4366 -2.923485      1.683981  
1 1 1 11 15 9  o 29.688  1.1483 8.6732  0.6624  8.2262  0.8332  9.4413  1.0922  28.669  1.4531 30.707  1.7784 -2.038015      2.296566  
1 1 1 11 15 10 o 117.455 1.0208 139.275 2.3612  145.758 3.1232  130.626 3.6074  120.684 1.2940 114.227 1.5791 6.457237       2.041505  
1 1 1 11 15 11 o 216.454 1.4794 468.541 5.4495  467.615 6.2378  471.527 11.199  216.130 1.4431 216.779 2.5831 -0.6494293     2.958856  
1 1 1 11 15 12 o 39.645  0.6727 15.516  0.4798  15.254  0.5638  16.203  0.9136  39.051  0.7219 40.239  1.1352 -1.188309      1.345302  
1 1 1 11 15 13 o 79.486  0.7068 63.125  1.1225  65.188  1.6329  61.276  1.5455  80.715  1.0115 78.257  0.9875 2.457809       1.413610  
1 1 1 11 15 14 o 38.576  0.6453 14.881  0.4976  15.124  0.7162  14.654  0.6919  38.880  0.9210 38.271  0.9040 0.6089821      1.290503  
1 1 1 11 15 15 o 57.555  0.5775 33.139  0.6647  32.870  0.9381  33.412  0.9420  57.320  0.8183 57.790  0.8150 -0.4707527     1.154933  
1 1 1 11 15 16 o 13.215  1.4703 1.7838  0.3766  1.5248  0.5297  2.0486  0.5356  12.133  2.2669 14.297  1.8730 -2.163937      2.940552  
1 1 1 11 15 17 o 47.491  0.6163 22.558  0.5850  21.481  0.8197  23.676  0.8352  46.335  0.8845 48.646  0.8585 -2.310711      1.232614  
1 1 1 11 15 18 o 29.692  0.7809 8.8211  0.4636  9.0294  0.6637  8.6226  0.6480  30.035  1.1049 29.350  1.1039 0.6843929      1.561842  
1 1 1 11 15 19 o 19.627  1.2370 3.8583  0.4854  3.9969  0.6969  3.7278  0.6764  19.969  1.7449 19.285  1.7538 0.6841736      2.473944  
1 1 1 11 15 20 o 38.093  0.8709 14.593  0.6604  15.497  0.9107  13.590  0.9592  39.346  1.1573 36.840  1.3019 2.506042       1.741879  
1 1 1 11 15 21 o 107.621 0.7660 115.824 1.6466  118.289 2.4006  113.634 2.2627  108.699 1.1043 106.543 1.0619 2.155640       1.531971  
1 1 1 11 15 22 o 38.528  0.8066 14.983  0.6157  13.756  0.9120  16.011  0.8347  37.063  1.2303 39.993  1.0435 -2.930550      1.613268  
1 1 1 11 15 23 o 31.982  0.9687 10.213  0.6184  11.071  0.9057  9.4634  0.8465  33.236  1.3626 30.728  1.3774 2.508001       1.937460  
1 1 1 11 15 24 o 36.537  1.7435 13.396  1.2740  13.396  1.2740  ?       ?       36.537  1.7435 ?       ?      ?              ?         
1 1 1 11 15 25 o 63.702  0.7043 40.653  0.8969  40.132  1.2832  41.151  1.2541  63.301  1.0136 64.103  0.9782 -0.8020554     1.408626  
1 1 1 11 15 26 o 37.704  0.8642 14.194  0.6503  15.295  0.9556  13.243  0.8875  39.062  1.2233 36.347  1.2209 2.714756       1.728305  
1 1 1 11 15 27 o 97.316  0.7677 94.926  1.4939  94.755  2.1323  95.092  2.0936  97.228  1.0966 97.405  1.0747 -0.1771774     1.535378  
1 1 1 11 15 28 o 49.997  0.7816 25.078  0.7810  24.456  1.1169  25.674  1.0924  49.386  1.1307 50.607  1.0793 -1.221085      1.563181  
1 1 1 11 15 29 o 11.583  2.5241 1.3974  0.6424  1.2926  0.9469  1.4867  0.8745  11.294  3.6685 11.871  3.4679 -0.5771017     5.048180  
1 1 1 11 15 30 o 45.392  0.8174 20.726  0.7412  19.894  1.0588  21.525  1.0378  44.492  1.1899 46.293  1.1209 -1.801140      1.634747  
1 1 1 11 15 31 o 10.967  2.1991 1.2825  0.5349  0.6886  0.7795  1.8110  0.7353  8.9520  3.3020 12.981  2.9052 -4.029462      4.398138  
1 1 1 11 15 32 o 44.803  0.8261 20.722  0.7166  17.847  1.1174  22.730  0.9340  42.050  1.3286 47.556  0.9820 -5.505703      1.652172  
1 1 1 11 15 33 o 31.203  0.9878 9.7765  0.5948  10.268  0.9899  9.4989  0.7441  31.754  1.5586 30.651  1.2139 1.103527       1.975555  
1 1 1 11 15 34 o 6.6944  2.0507 0.0151  0.4903  -0.0299 0.8160  0.0406  0.6133  7.0538  3.0761 6.3350  2.7127 0.7188354      4.101327  
1 1 1 11 15 35 o 19.807  1.3745 3.7805  0.5248  5.4036  0.8927  2.9231  0.6488  22.821  1.9558 16.793  1.9318 6.028742       2.748990  
1 1 1 11 15 36 o 7.2721  2.0889 0.1153  0.4939  0.8488  0.7953  -0.3454 0.6303  9.0597  3.3359 5.4844  2.5152 3.575301       4.177845  
1 1 1 11 15 37 o 7.2134  2.1106 0.2541  0.4906  0.6192  0.7848  0.0198  0.6285  8.2415  3.2460 6.1853  2.6985 2.056170       4.221213  
1 1 1 11 15 38 o 10.138  2.2823 1.2669  0.5160  1.2185  0.8349  1.2969  0.6564  9.9355  3.4409 10.340  2.9992 -0.4042339     4.564531  
1 1 1 11 15 39 o 16.220  2.2890 3.1915  0.6983  3.6670  1.1464  2.9110  0.8805  16.897  3.5093 15.542  2.9398 1.355000       4.577952  
1 1 1 11 15 40 o 19.307  2.2463 4.6946  0.8445  4.4627  1.2174  4.9097  1.1724  18.497  3.4194 20.116  2.9141 -1.619301      4.492688  
1 1 1 11 15 41 o 7.0128  2.1445 0.3227  0.5687  -0.0540 0.8600  0.6155  0.7582  6.4441  2.9481 7.5814  3.1153 -1.137331      4.289065  
1 1 1 11 16 0  o 47.863  0.9018 22.936  0.8626  22.936  0.8626  22.936  0.8626  47.863  0.9018 47.863  0.9018 0.000000       0.000000  
1 1 1 11 16 1  o 103.648 0.7536 106.059 1.5007  112.480 2.5313  102.578 1.8636  106.030 1.1936 101.266 0.9202 4.764328       1.507140  
1 1 1 11 16 2  o 89.235  0.6855 79.419  1.2007  78.453  1.5509  80.865  1.8970  88.562  0.8756 89.907  1.0550 -1.345543      1.371038  
1 1 1 11 16 3  o 96.555  0.8786 93.077  1.5283  92.814  1.8036  93.747  2.8782  96.325  0.9362 96.785  1.4869 -0.4598694     1.757113  
1 1 1 11 16 4  o 13.591  2.0009 1.8916  0.4465  1.8964  0.5027  1.8738  0.9718  13.763  1.8261 13.420  3.5610 0.3424129      4.001897  
1 1 1 11 16 5  o 71.326  0.8678 50.718  1.1828  50.285  1.4667  51.525  2.0001  70.897  1.0344 71.754  1.3937 -0.8571701     1.735620  
1 1 1 11 16 6  o 141.506 1.1091 200.769 2.9274  201.359 3.5517  199.520 5.1698  141.856 1.2519 141.157 1.8312 0.6996002      2.218248  
1 1 1 11 16 7  o 18.903  1.7119 3.9958  0.5210  4.3724  0.6085  2.9608  1.0088  20.901  1.4557 16.906  3.0990 3.994457       3.423882  
1 1 1 11 16 8  o 79.319  0.8362 63.288  1.2112  63.777  1.4464  62.140  2.2156  79.845  0.9058 78.792  1.4060 1.052483       1.672456  
1 1 1 11 16 9  o 64.079  0.8782 40.806  1.0827  40.062  1.3514  42.140  1.8095  63.276  1.0679 64.883  1.3944 -1.607182      1.756320  
1 1 1 11 16 10 o 41.044  0.9065 16.667  0.6666  16.431  0.7818  17.297  1.2761  40.525  0.9646 41.562  1.5352 -1.037609      1.813076  
1 1 1 11 16 11 o 60.188  0.5633 36.442  0.6696  37.640  0.8882  34.864  1.0192  61.342  0.7239 59.034  0.8632 2.308769       1.126611  
1 1 1 11 16 12 o 37.595  0.6356 14.120  0.4774  14.578  0.6944  13.710  0.6574  38.171  0.9096 37.018  0.8879 1.153339       1.271112  
1 1 1 11 16 13 o 78.609  0.7191 61.823  1.1301  62.245  1.6217  61.424  1.5759  78.869  1.0281 78.349  1.0057 0.5204544      1.438151  
1 1 1 11 16 14 o 73.299  0.7040 53.255  0.9511  52.476  1.1376  55.062  1.7336  72.426  0.7854 74.171  1.1687 -1.745079      1.408044  
1 1 1 11 16 15 o 57.374  0.6388 32.851  0.7260  32.346  0.9588  33.529  1.1114  56.861  0.8431 57.887  0.9599 -1.026318      1.277598  
1 1 1 11 16 16 o 107.998 0.7370 116.727 1.5918  116.917 2.2598  116.540 2.2425  108.085 1.0454 107.911 1.0390 0.1736984      1.473907  
1 1 1 11 16 17 o 59.368  0.6461 35.167  0.7637  34.260  1.0263  36.293  1.1432  58.514  0.8769 60.222  0.9491 -1.708099      1.292240  
1 1 1 11 16 18 o 56.012  0.6934 31.388  0.7766  30.413  1.0892  32.396  1.1075  55.127  0.9879 56.897  0.9732 -1.769489      1.386787  
1 1 1 11 16 19 o 77.523  0.7367 60.107  1.1415  61.303  1.6492  59.007  1.5817  78.262  1.0536 76.784  1.0299 1.477509       1.473396  
1 1 1 11 16 20 o 18.150  1.2646 3.3198  0.4559  2.8828  0.6460  3.7536  0.6436  16.950  1.9056 19.349  1.6631 -2.398998      2.529285  
1 1 1 11 16 21 o 23.297  1.1229 5.5456  0.5130  4.5305  0.7513  6.4322  0.7021  21.254  1.7674 25.339  1.3855 -4.084927      2.245720  
1 1 1 11 16 22 o 38.163  0.8541 14.590  0.6518  14.492  0.9277  14.687  0.9160  38.035  1.2195 38.291  1.1961 -0.2564888     1.708176  
1 1 1 11 16 23 o 60.006  0.7229 36.076  0.8656  36.463  1.1880  35.638  1.2637  60.352  0.9842 59.660  1.0591 0.6919365      1.445817  
1 1 1 11 16 24 o 38.702  1.0036 15.035  0.7755  14.770  1.1253  15.275  1.0701  38.372  1.4663 39.031  1.3708 -0.6585274     2.007291  
1 1 1 11 16 25 o 50.584  0.7427 25.641  0.7508  24.507  1.0595  26.785  1.0642  49.459  1.0711 51.710  1.0290 -2.251297      1.485302  
1 1 1 11 16 26 o 25.636  1.1382 6.6107  0.5825  6.4774  0.8441  6.7320  0.8049  25.385  1.6627 25.887  1.5547 -0.5024529     2.276325  
1 1 1 11 16 27 o 81.097  0.7341 65.703  1.1875  68.697  1.7579  63.189  1.6106  82.788  1.0617 79.407  1.0141 3.380669       1.468194  
1 1 1 11 16 28 o 24.599  1.2800 6.0700  0.6203  6.2858  0.9716  5.9216  0.8059  24.949  1.9472 24.248  1.6618 0.7015953      2.559934  
1 1 1 11 16 29 f 61.666  0.8571 38.197  1.0563  38.593  1.5280  37.834  1.4617  61.967  1.2329 61.365  1.1910 0.6017532      1.714236  
1 1 1 11 16 30 o 36.919  0.8970 13.750  0.6609  13.030  0.9491  14.427  0.9208  35.970  1.3193 37.869  1.2158 -1.898567      1.794050  
1 1 1 11 16 31 o 27.474  1.0676 7.6346  0.5856  7.5644  0.8523  7.6975  0.8059  27.345  1.5584 27.604  1.4598 -0.2589054     2.135286  
1 1 1 11 16 32 o 26.171  1.0436 6.9989  0.5353  6.6900  0.8347  7.2147  0.6977  25.636  1.6280 26.707  1.3062 -1.070267      2.087233  
1 1 1 11 16 33 o 18.721  1.4237 3.4616  0.5173  4.2984  0.8695  3.0033  0.6435  20.358  2.1355 17.085  1.8834 3.272989       2.847352  
1 1 1 11 16 34 o 12.459  2.0871 1.7073  0.4981  1.8626  0.8261  1.6186  0.6244  12.799  3.2261 12.120  2.6489 0.6797743      4.174218  
1 1 1 11 16 35 o 26.874  1.0917 7.4059  0.5651  7.4530  0.9344  7.3787  0.7095  26.846  1.7403 26.902  1.3188 -0.5558395E-01 2.183488  
1 1 1 11 16 36 o 8.7246  2.2260 0.8273  0.4977  0.6127  0.8203  0.9524  0.6261  8.3148  3.3048 9.1344  2.9831 -0.8195515     4.452046  
1 1 1 11 16 37 o 15.272  1.7873 2.4582  0.5189  3.4309  0.8621  1.9057  0.6497  17.642  2.4432 12.901  2.6094 4.741272       3.574646  
1 1 1 11 16 38 o 7.3811  2.2348 0.2820  0.5897  -0.1061 0.9897  0.4956  0.7343  7.1231  3.2282 7.6392  3.0912 -0.5160975     4.469580  
1 1 1 11 16 39 o 10.776  2.3639 1.0655  0.5707  3.0034  1.1018  0.3548  0.6672  14.654  3.7450 6.8985  2.8857 7.755435       4.727806  
1 1 1 11 16 40 o 13.513  2.5180 2.4928  0.6635  2.8522  1.1482  2.3126  0.8131  13.712  3.9633 13.314  3.1071 0.3977604      5.036060  
1 1 1 11 16 41 o 7.4885  2.2919 0.5256  0.6322  0.6355  0.8971  0.4171  0.8910  7.7119  3.2909 7.2650  3.1908 0.4468980      4.583799  
1 1 1 11 17 0  o 182.166 1.5137 332.073 5.5139  332.073 5.5139  332.073 5.5139  182.166 1.5137 182.166 1.5137 0.000000       0.000000  
1 1 1 11 17 1  o 81.277  0.7213 66.078  1.1717  66.367  1.6896  65.811  1.6262  81.448  1.0372 81.106  1.0025 0.3411560      1.442516  
1 1 1 11 17 2  o 46.549  0.4970 21.717  0.4577  21.364  0.6974  21.984  0.6067  46.216  0.7545 46.883  0.6470 -0.6671906     0.9939420 
1 1 1 11 17 3  o 39.393  0.5554 15.555  0.4354  15.165  0.6443  15.883  0.5907  38.936  0.8274 39.849  0.7411 -0.9129562     1.110817  
1 1 1 11 17 4  f 43.360  0.8420 18.081  0.6090  17.521  0.6865  20.152  1.3198  41.852  0.8201 44.868  1.4708 -3.016426      1.683972  
1 1 1 11 17 5  o 57.327  0.8162 32.465  0.8080  32.061  0.9289  33.720  1.6383  56.613  0.8204 58.041  1.4113 -1.427776      1.632409  
1 1 1 11 17 6  o 88.440  0.9145 77.962  1.5437  77.221  1.9111  79.353  2.6182  87.849  1.0877 89.031  1.4704 -1.181953      1.829015  
1 1 1 11 17 7  o 38.677  0.9382 14.821  0.6244  14.678  0.7170  15.272  1.2702  38.302  0.9360 39.052  1.6264 -0.7491722     1.876462  
1 1 1 11 17 8  o 15.976  1.7433 2.3328  0.5042  2.0646  0.5846  3.1113  0.9961  14.352  2.0366 17.599  2.8299 -3.247220      3.486562  
1 1 1 11 17 9  o 118.365 1.0007 140.374 2.1956  140.557 2.6487  139.972 3.9256  118.514 1.1174 118.216 1.6603 0.2982788      2.001345  
1 1 1 11 17 10 o 55.136  0.5641 30.362  0.6214  32.325  0.8974  28.555  0.8612  56.845  0.7893 53.427  0.8059 3.418072       1.128102  
1 1 1 11 17 11 o 46.103  0.5599 21.178  0.5039  20.880  0.6437  21.650  0.8098  45.688  0.7045 46.518  0.8704 -0.8308525     1.119792  
1 1 1 11 17 12 f 55.319  0.8493 30.198  0.8450  29.659  0.9925  31.616  1.6109  54.446  0.9114 56.192  1.4334 -1.745625      1.698613  
1 1 1 11 17 13 o 31.791  0.6865 10.067  0.4297  9.8607  0.5578  10.367  0.6739  31.394  0.8884 32.187  1.0469 -0.7935066     1.373073  
1 1 1 11 17 14 o 49.021  0.6123 24.030  0.5902  23.977  0.7668  24.108  0.9243  48.956  0.7832 49.085  0.9415 -0.1293106     1.224658  
1 1 1 11 17 15 o 102.492 0.7490 105.431 1.4920  106.404 1.9025  103.877 2.4045  103.118 0.9225 101.865 1.1802 1.253082       1.497978  
1 1 1 11 17 16 o 40.489  0.7461 16.633  0.5743  17.169  0.7156  15.664  0.9626  41.423  0.8638 39.555  1.2168 1.868099       1.492251  
1 1 1 11 17 17 o 68.488  0.7980 46.923  1.0826  46.748  1.4340  47.156  1.6510  68.344  1.0491 68.632  1.2028 -0.2881241     1.596029  
1 1 1 11 17 18 o 7.6688  2.0991 0.3794  0.4560  0.4249  0.6045  0.3194  0.6946  7.6539  2.8901 7.6838  3.0452 -0.2992392E-01 4.198301  
1 1 1 11 17 19 o 68.011  0.7338 46.271  0.9966  45.745  1.3698  46.863  1.4528  67.602  1.0131 68.420  1.0617 -0.8182602     1.467503  
1 1 1 11 17 20 o 36.015  0.8415 12.994  0.6058  12.624  0.8607  13.358  0.8528  35.505  1.2121 36.525  1.1675 -1.020039      1.682901  
1 1 1 11 17 21 o 22.807  1.1783 5.2205  0.5372  5.0747  0.7627  5.3641  0.7569  22.489  1.6957 23.124  1.6365 -0.6351185     2.356619  
1 1 1 11 17 22 o 31.711  0.8852 10.068  0.5613  10.329  0.8052  9.8210  0.7828  32.110  1.2538 31.311  1.2501 0.7990665      1.770498  
1 1 1 11 17 23 o 25.509  1.0640 6.5100  0.5420  6.9721  0.7898  6.0986  0.7452  26.362  1.4980 24.655  1.5113 1.707329       2.127904  
1 1 1 11 17 24 o 38.206  1.0269 14.662  0.7836  14.273  1.1292  15.023  1.0883  37.712  1.4971 38.699  1.4060 -0.9869003     2.053825  
1 1 1 11 17 25 o 29.267  1.0573 8.5577  0.6173  7.9166  0.8391  9.3141  0.9114  28.078  1.4942 30.456  1.4963 -2.377405      2.114629  
1 1 1 11 17 26 o 24.289  1.2260 5.9233  0.5946  5.7218  0.8137  6.1544  0.8712  23.849  1.7059 24.729  1.7614 -0.8803329     2.452077  
1 1 1 11 17 27 o 60.843  0.7229 37.117  0.8794  36.180  1.2424  38.057  1.2451  60.071  1.0341 61.614  1.0104 -1.542580      1.445749  
1 1 1 11 17 28 o 14.266  2.0860 2.1975  0.5767  1.7630  0.8867  2.5160  0.7591  12.814  3.4020 15.717  2.4151 -2.902274      4.172096  
1 1 1 11 17 29 o 9.3722  2.3635 0.7068  0.5988  0.1151  0.8533  1.2807  0.8404  7.6936  3.2430 11.051  3.4391 -3.357153      4.727023  
1 1 1 11 17 30 o 43.261  0.8174 18.819  0.7067  19.087  1.0223  18.573  0.9780  43.552  1.1736 42.970  1.1381 0.5818329      1.634791  
1 1 1 11 17 31 f 16.037  1.6460 2.6431  0.5250  3.0558  0.7700  2.2845  0.7178  17.221  2.2356 14.853  2.4164 2.367901       3.291937  
1 1 1 11 17 32 o 20.350  1.3259 4.2631  0.5379  4.1627  0.7868  4.3512  0.7371  20.100  1.9573 20.600  1.7890 -0.5001144     2.651729  
1 1 1 11 17 33 o 18.047  1.5458 3.6082  0.5152  2.7047  0.8405  4.1518  0.6520  15.955  2.6340 20.140  1.6186 -4.184889      3.091595  
1 1 1 11 17 34 o 16.993  1.6629 3.1929  0.5151  2.7042  0.8488  3.4777  0.6480  15.628  2.8188 18.357  1.7649 -2.728834      3.325718  
1 1 1 11 17 35 o 9.8509  2.2748 1.1263  0.5095  0.9911  0.8581  1.1999  0.6331  9.5220  3.4692 10.180  2.9433 -0.6578751     4.549559  
1 1 1 11 17 36 o 20.081  1.4084 4.2209  0.5442  4.5246  0.9132  4.0536  0.6778  20.483  2.2291 19.678  1.7221 0.8048134      2.816868  
1 1 1 11 17 37 o 9.6097  2.2857 1.1226  0.5555  0.5720  0.8565  1.5222  0.7298  8.1147  3.3189 11.105  3.1437 -2.989952      4.571408  
1 1 1 11 17 38 o 17.413  1.9792 3.4999  0.6301  3.8530  1.1068  3.3305  0.7664  17.504  3.2826 17.322  2.2122 0.1820240      3.958486  
1 1 1 11 17 39 o 8.7692  2.2982 0.9448  0.5263  0.9355  0.8733  0.9502  0.6595  8.7871  3.4335 8.7513  3.0556 0.3575706E-01  4.596320  
1 1 1 11 17 40 o 8.0462  2.4080 0.6489  0.7077  -0.0191 1.0727  1.1636  0.9417  7.0098  3.2412 9.0826  3.5621 -2.072863      4.816051  
1 1 1 11 18 0  o 94.176  0.9149 88.736  1.7230  88.736  1.7230  88.736  1.7230  94.176  0.9149 94.176  0.9149 0.000000       0.000000  
1 1 1 11 18 1  o 15.436  0.9819 2.3738  0.3012  2.4817  0.4568  2.2909  0.4005  15.744  1.4507 15.128  1.3237 0.6159277      1.963849  
1 1 1 11 18 2  o 33.628  0.5567 11.225  0.3660  11.715  0.5886  10.916  0.4673  34.221  0.8600 33.035  0.7073 1.185665       1.113491  
1 1 1 11 18 3  o 141.214 0.8670 199.548 2.4484  197.245 3.4347  201.927 3.4910  140.386 1.2233 142.042 1.2289 -1.656036      1.733960  
1 1 1 11 18 4  o 68.986  0.5565 47.742  0.7647  45.876  1.1204  49.370  1.0462  67.719  0.8272 70.253  0.7446 -2.534233      1.112978  
1 1 1 11 18 5  o 33.847  0.5992 11.276  0.3886  12.098  0.6611  10.841  0.4804  34.773  0.9505 32.921  0.7297 1.851963       1.198317  
1 1 1 11 18 6  o 71.330  0.8291 51.044  1.0584  51.200  1.2457  50.641  2.0074  71.538  0.8706 71.122  1.4113 0.4167023      1.658201  
1 1 1 11 18 7  o 16.860  1.6243 2.5206  0.4958  2.1362  0.5727  3.6703  0.9904  14.599  1.9613 19.120  2.5898 -4.521165      3.248685  
1 1 1 11 18 8  o 78.665  0.6136 62.219  0.9439  63.441  1.2203  60.398  1.4894  79.636  0.7662 77.694  0.9585 1.941422       1.227112  
1 1 1 11 18 9  o 71.507  0.5909 51.119  0.8236  50.996  1.0523  51.315  1.3232  71.399  0.7369 71.615  0.9238 -0.2159042     1.181760  
1 1 1 11 18 10 o 27.118  0.6540 7.4213  0.3512  7.9484  0.4756  6.7896  0.5207  28.187  0.8437 26.049  0.9994 2.137894       1.307932  
1 1 1 11 18 11 o 36.759  0.6633 13.519  0.4876  13.434  0.6893  13.606  0.6899  36.642  0.9406 36.875  0.9355 -0.2339249     1.326561  
1 1 1 11 18 12 o 82.121  0.7337 67.488  1.2050  67.615  1.7016  67.360  1.7066  82.199  1.0350 82.043  1.0400 0.1557312      1.467308  
1 1 1 11 18 13 o 102.243 0.7458 104.020 1.4633  102.522 1.8215  106.747 2.4570  101.222 0.8998 103.264 1.1897 -2.041283      1.491617  
1 1 1 11 18 14 o 48.276  0.6843 23.101  0.6220  22.677  0.7574  23.979  1.0902  47.609  0.7955 48.944  1.1137 -1.335075      1.368646  
1 1 1 11 18 15 o 74.641  1.0424 55.760  1.5562  55.760  1.5562  ?       ?       74.641  1.0424 ?       ?      ?              ?         
1 1 1 11 18 16 o 21.859  1.1545 4.7910  0.4901  4.8011  0.6232  4.7745  0.7936  21.894  1.4232 21.823  1.8183 0.7141876E-01  2.309025  
1 1 1 11 18 17 o 76.714  0.7379 58.912  1.1319  59.082  1.5822  58.733  1.6198  76.829  1.0297 76.600  1.0573 0.2292480      1.475873  
1 1 1 11 18 18 o 45.911  0.7821 21.182  0.6938  21.415  0.8771  20.792  1.1339  46.257  0.9481 45.565  1.2442 0.6915550      1.564267  
1 1 1 11 18 19 o 19.543  1.4919 4.1827  0.5314  5.0902  0.6798  2.7568  0.8522  22.536  1.5083 16.550  2.5746 5.986546       2.983881  
1 1 1 11 18 20 o 36.214  0.8917 12.968  0.6103  12.630  0.7447  13.659  1.0650  35.515  1.0484 36.913  1.4426 -1.397682      1.783351  
1 1 1 11 18 21 o 22.203  1.1871 4.8510  0.5185  4.4575  0.6654  5.4594  0.8274  21.083  1.5780 23.324  1.7738 -2.240755      2.374115  
1 1 1 11 18 22 o 26.043  1.0872 6.9358  0.5513  7.4867  0.7203  6.1570  0.8565  27.327  1.3179 24.759  1.7296 2.567959       2.174499  
1 1 1 11 18 23 o 44.001  0.8782 19.409  0.7728  19.520  1.0893  19.297  1.0965  44.128  1.2343 43.873  1.2496 0.2543945      1.756410  
1 1 1 11 18 24 o 40.665  1.1488 16.832  0.9123  17.740  1.1885  15.529  1.4234  42.042  1.4134 39.288  1.8115 2.753479       2.297688  
1 1 1 11 18 25 o 31.138  0.9496 9.7395  0.5906  9.5678  0.8539  9.8969  0.8176  30.871  1.3830 31.405  1.3017 -0.5334625     1.899259  
1 1 1 11 18 26 o 16.810  1.5735 2.8583  0.5288  2.8723  0.7592  2.8452  0.7369  16.847  2.2533 16.772  2.1969 0.7472801E-01  3.146981  
1 1 1 11 18 27 o 32.815  0.9316 10.805  0.6108  11.370  0.8867  10.295  0.8426  33.630  1.3183 32.001  1.3165 1.629044       1.863151  
1 1 1 11 18 28 o 18.152  1.8700 3.5094  0.6241  4.9841  0.9018  2.1537  0.8646  22.153  2.0354 14.152  3.1377 8.000381       3.740068  
1 1 1 11 18 29 o 15.217  1.9911 2.5467  0.5746  3.1143  0.7695  1.8312  0.8640  17.460  2.2036 12.973  3.3169 4.486554       3.982198  
1 1 1 11 18 30 o 44.464  0.7966 19.916  0.7080  19.766  1.0169  20.058  0.9862  44.295  1.1479 44.633  1.1048 -0.3380699     1.593205  
1 1 1 11 18 31 o 7.6081  2.1412 0.3692  0.4945  0.1672  0.7323  0.5385  0.6705  7.1914  3.0165 8.0248  3.0397 -0.8333416     4.282405  
1 1 1 11 18 32 o 10.923  2.2187 1.3334  0.5107  1.2582  0.7360  1.4033  0.7093  10.643  3.1999 11.203  3.0742 -0.5602512     4.437371  
1 1 1 11 18 33 o 9.1303  2.1889 0.8467  0.5027  0.4027  0.7325  1.2422  0.6913  7.7359  3.1051 10.525  3.0860 -2.788826      4.377782  
1 1 1 11 18 34 o 17.313  1.5440 3.1295  0.5204  3.4028  0.8515  2.9667  0.6574  17.808  2.3908 16.818  1.9545 0.9892883      3.088013  
1 1 1 11 18 35 o 6.2932  1.9972 -0.1526 0.4993  0.0380  0.8374  -0.2578 0.6219  7.0261  3.0895 5.5604  2.5317 1.465636       3.994343  
1 1 1 11 18 36 o 16.748  1.6449 3.0238  0.5336  3.3581  0.8868  2.8340  0.6681  17.293  2.5639 16.203  2.0615 1.090155       3.289889  
1 1 1 11 18 37 o 15.585  2.1768 3.0791  0.6200  2.4499  1.0603  3.4060  0.7643  13.530  3.7763 17.639  2.1664 -4.108719      4.353569  
1 1 1 11 18 38 o 11.060  2.3518 1.6768  0.5574  1.4417  1.0122  1.7791  0.6678  10.138  3.7580 11.981  2.8287 -1.843053      4.703642  
1 1 1 11 18 39 o 6.7650  2.1718 0.0825  0.6192  -0.2080 1.0876  0.2218  0.7531  6.8391  3.2008 6.6910  2.9362 0.1480322      4.343529  
1 1 1 11 18 40 o 15.113  2.7367 3.5652  0.8314  3.6861  1.1868  3.4487  1.1650  15.410  3.8562 14.816  3.8842 0.5941896      5.473363  
1 1 1 11 19 0  o 70.592  0.8043 49.861  1.1352  49.861  1.1352  49.861  1.1352  70.592  0.8043 70.592  0.8043 0.000000       0.000000  
1 1 1 11 19 1  o 21.714  0.7792 4.6844  0.3370  5.1057  0.5050  4.3462  0.4525  22.587  1.1179 20.840  1.0857 1.747274       1.558313  
1 1 1 11 19 2  o 74.590  0.6074 55.792  0.9040  52.533  1.2960  58.880  1.2615  72.463  0.8942 76.718  0.8222 -4.255005      1.214755  
1 1 1 11 19 3  o 50.595  0.6752 25.536  0.6761  26.134  1.0394  25.097  0.8901  51.105  1.0169 50.085  0.8886 1.020866       1.350486  
1 1 1 11 19 4  o 55.940  0.5338 31.379  0.5902  30.802  0.9026  31.810  0.7801  55.488  0.8134 56.392  0.6917 -0.9033928     1.067695  
1 1 1 11 19 5  o 71.580  0.5752 51.200  0.8157  51.674  1.2443  50.843  1.0801  71.868  0.8657 71.291  0.7575 0.5767136      1.150344  
1 1 1 11 19 6  o 44.464  0.8734 18.696  0.6678  17.737  0.7598  21.955  1.4007  42.105  0.9022 46.823  1.4957 -4.718094      1.746774  
1 1 1 11 19 7  o 48.134  0.5684 23.194  0.5465  24.657  0.7748  21.746  0.7709  49.646  0.7803 46.623  0.8268 3.023800       1.136855  
1 1 1 11 19 8  o 72.552  0.8563 53.558  1.1738  55.485  1.4546  49.960  1.9876  74.466  0.9767 70.639  1.4069 3.827209       1.712694  
1 1 1 11 19 9  o 131.336 0.8633 173.176 2.1986  174.815 2.7937  170.509 3.5636  132.170 1.0569 130.501 1.3654 1.669083       1.726608  
1 1 1 11 19 10 o 51.590  0.8727 25.645  0.7963  24.582  0.9212  28.789  1.5844  49.566  0.9292 53.615  1.4776 -4.048748      1.745458  
1 1 1 11 19 11 o 24.938  0.8492 6.2131  0.4231  5.9114  0.5832  6.5484  0.6148  24.300  1.2000 25.576  1.2019 -1.275816      1.698408  
1 1 1 11 19 12 o 91.884  0.8289 83.799  1.4654  81.953  1.8273  87.127  2.4529  90.491  1.0097 93.278  1.3149 -2.786537      1.657785  
1 1 1 11 19 13 o 49.991  0.7383 24.710  0.7271  23.376  0.9394  26.703  1.1484  48.331  0.9718 51.650  1.1117 -3.319443      1.476615  
1 1 1 11 19 14 o 109.288 0.8973 119.565 1.8673  119.518 2.3106  119.652 3.1702  109.278 1.0572 109.299 1.4503 -0.2047729E-01 1.794695  
1 1 1 11 19 15 o 72.599  0.8584 51.148  1.1791  57.707  2.0826  48.054  1.4304  75.907  1.3718 69.290  1.0322 6.616089       1.716732  
1 1 1 11 19 16 o 106.660 0.8925 113.748 1.8072  113.347 2.2273  114.521 3.0919  106.410 1.0466 106.910 1.4460 -0.5000458     1.785038  
1 1 1 11 19 17 o 28.835  0.9908 8.3385  0.5501  8.3630  0.6908  8.2960  0.9096  28.900  1.1951 28.770  1.5807 0.1300983      1.981662  
1 1 1 11 19 18 o 34.493  0.8992 12.196  0.5867  12.847  0.7316  11.023  0.9819  35.823  1.0212 33.163  1.4804 2.660095       1.798432  
1 1 1 11 19 19 o 71.004  0.6960 50.698  0.9690  51.664  1.2589  49.295  1.5180  71.846  0.8761 70.163  1.0818 1.682869       1.392044  
1 1 1 11 19 20 o 37.004  0.8344 13.976  0.6012  15.079  0.7856  12.416  0.9341  38.808  1.0121 35.199  1.3269 3.609295       1.668867  
1 1 1 11 19 21 o 15.636  1.6498 2.3851  0.5074  2.0116  0.6508  2.9641  0.8102  14.127  2.3032 17.145  2.3626 -3.018134      3.299511  
1 1 1 11 19 22 o 55.196  0.7449 30.249  0.8004  29.383  1.0144  31.679  1.3029  54.168  0.9363 56.224  1.1587 -2.056156      1.489709  
1 1 1 11 19 23 o 59.253  0.9605 35.510  1.0762  36.113  1.3279  34.356  1.8370  60.026  1.1061 58.480  1.5706 1.545864       1.921008  
1 1 1 11 19 24 o 36.399  1.1808 13.200  0.8139  12.945  0.9968  13.710  1.4097  35.908  1.3880 36.889  1.9108 -0.9807205     2.361688  
1 1 1 11 19 25 o 16.644  1.7509 2.9067  0.5481  3.1094  0.7066  2.6005  0.8686  17.550  2.0131 15.739  2.8653 1.810441       3.501777  
1 1 1 11 19 26 o 46.788  0.8142 22.174  0.7451  22.990  0.9685  20.991  1.1664  47.873  1.0115 45.702  1.2761 2.170963       1.628392  
1 1 1 11 19 27 o 38.155  0.9058 14.622  0.6750  14.530  0.8647  14.764  1.0798  38.027  1.1370 38.283  1.4103 -0.2559967     1.811503  
1 1 1 11 19 28 o 10.849  2.3746 1.2008  0.5916  1.7080  0.8449  0.7129  0.8286  12.543  3.3168 9.1555  3.3990 3.387168       4.749104  
1 1 1 11 19 29 o 41.626  0.8575 17.287  0.6976  16.667  0.8892  18.280  1.1251  40.696  1.0925 42.557  1.3219 -1.860764      1.714949  
1 1 1 11 19 30 o 29.074  1.0714 8.6659  0.6084  8.9429  0.7881  8.2572  0.9572  29.711  1.3263 28.437  1.6830 1.273619       2.142786  
1 1 1 11 19 31 o 17.845  1.6111 3.2607  0.5696  2.8112  0.7486  3.8787  0.8777  16.412  2.2806 19.279  2.2764 -2.867249      3.222298  
1 1 1 11 19 32 o 23.013  1.3082 5.3941  0.5980  4.7655  0.7935  6.2204  0.9098  21.483  1.8467 24.542  1.8535 -3.058317      2.616421  
1 1 1 11 19 33 o 38.357  0.8658 14.885  0.6622  16.232  0.9820  13.761  0.8969  39.938  1.2294 36.777  1.2193 3.160725       1.731504  
1 1 1 11 19 34 o 17.694  1.5089 3.2596  0.5190  3.7562  0.8609  2.9761  0.6505  18.621  2.3117 16.767  1.9400 1.854258       3.017884  
1 1 1 11 19 35 o 14.451  1.8930 2.3557  0.5179  2.4451  0.8479  2.3024  0.6542  14.344  3.0473 14.558  2.2467 -0.2142305     3.785966  
1 1 1 11 19 36 o 16.688  1.9736 3.1666  0.6109  3.4448  1.0462  3.0227  0.7525  16.796  3.2298 16.581  2.2691 0.2150936      3.947162  
1 1 1 11 19 37 o 9.6249  2.4314 1.0920  0.5546  1.6909  1.0132  0.8357  0.6628  10.885  3.7885 8.3647  3.0487 2.520279       4.862884  
1 1 1 11 19 38 o 16.757  1.7732 3.0851  0.5566  4.6480  0.9143  2.1646  0.7016  20.216  2.2613 13.297  2.7320 6.918657       3.546463  
1 1 1 11 19 39 o 9.8945  2.5311 1.5023  0.6774  1.0012  1.0998  1.8086  0.8597  8.6885  3.6730 11.100  3.4834 -2.411964      5.062111  
1 1 1 11 20 0  f 4.7939  2.8202 0.2744  0.4499  0.2744  0.4499  0.2744  0.4499  4.7939  2.8202 4.7939  2.8202 0.000000       0.000000  
1 1 1 11 20 1  o 78.201  0.6044 61.180  0.9453  60.415  1.3329  61.955  1.3408  77.709  0.8576 78.693  0.8519 -0.9844055     1.208813  
1 1 1 11 20 2  f 45.439  0.5573 20.657  0.5038  20.636  0.7520  20.673  0.6786  45.417  0.8279 45.460  0.7464 -0.4266357E-01 1.114684  
1 1 1 11 20 3  o 29.753  0.6573 8.8977  0.3824  8.6596  0.6042  9.0567  0.4939  29.417  1.0270 30.088  0.8208 -0.6706085     1.314676  
1 1 1 11 20 4  o 54.217  0.5560 29.272  0.5934  30.153  0.9311  28.669  0.7701  54.899  0.8480 53.534  0.7193 1.364655       1.111963  
1 1 1 11 20 5  o 155.859 0.9884 242.444 2.9555  240.492 3.6834  245.974 4.9521  155.008 1.1881 156.711 1.5800 -1.702393      1.976888  
1 1 1 11 20 6  o 80.753  0.6519 64.927  1.0039  64.201  1.2412  66.301  1.7070  80.110  0.7747 81.396  1.0486 -1.285934      1.303725  
1 1 1 11 20 7  o 58.654  0.5973 34.165  0.6722  33.536  0.8359  35.316  1.1310  57.900  0.7218 59.409  0.9519 -1.509300      1.194613  
1 1 1 11 20 8  o 77.562  0.6355 60.369  0.9585  60.950  1.2235  59.445  1.5423  78.052  0.7838 77.072  1.0006 0.9807358      1.271023  
1 1 1 11 20 9  o 56.331  0.8391 31.750  0.9453  31.750  0.9453  ?       ?       56.331  0.8391 ?       ?      ?              ?         
1 1 1 11 20 10 o 38.508  1.1077 0.0000  0.0000  ?       ?       14.843  0.8531  ?       ?      38.508  1.1077 ?              ?         
1 1 1 11 20 11 o 28.141  0.9752 7.9175  0.5451  9.2541  0.7912  6.7098  0.7521  30.401  1.3013 25.882  1.4529 4.518606       1.950441  
1 1 1 11 20 12 o 86.190  1.0169 74.345  1.7529  74.345  1.7529  ?       ?       86.190  1.0169 ?       ?      ?              ?         
1 1 1 11 20 13 o 80.924  0.9042 65.622  1.4623  63.762  2.0885  67.411  2.0481  79.796  1.3086 82.053  1.2480 -2.256699      1.808357  
1 1 1 11 20 14 o 113.403 0.9889 128.908 2.2185  129.336 2.9314  128.334 3.3938  113.639 1.2898 113.167 1.4995 0.4714813      1.977884  
1 1 1 11 20 15 o 93.014  0.8311 86.418  1.4714  85.955  1.8180  87.298  2.5055  92.671  0.9809 93.356  1.3419 -0.6851807     1.662186  
1 1 1 11 20 16 o 45.150  0.8068 20.213  0.7025  19.686  0.8779  21.150  1.1712  44.348  0.9898 45.953  1.2743 -1.605175      1.613588  
1 1 1 11 20 17 o 46.649  0.7136 21.897  0.6538  22.399  0.8531  21.184  1.0176  47.305  0.9017 45.993  1.1063 1.311302       1.427196  
1 1 1 11 20 18 o 30.508  0.8965 9.2179  0.5355  8.8313  0.6841  9.8300  0.8608  29.696  1.1518 31.320  1.3742 -1.624151      1.793050  
1 1 1 11 20 19 o 42.350  0.7737 17.734  0.6383  17.001  0.8077  18.952  1.0416  41.207  0.9800 43.493  1.1975 -2.286243      1.547362  
1 1 1 11 20 20 o 30.350  0.9496 9.3922  0.5612  10.028  0.7307  8.4779  0.8764  31.634  1.1549 29.066  1.5076 2.568020       1.899111  
1 1 1 11 20 21 o 63.618  0.7261 40.688  0.9024  41.238  1.1622  39.854  1.4320  64.173  0.9055 63.063  1.1354 1.110405       1.452270  
1 1 1 11 20 22 o 41.530  0.8231 17.513  0.6671  18.416  0.8671  16.204  1.0442  42.872  1.0112 40.189  1.2991 2.682869       1.646252  
1 1 1 11 20 23 f 50.500  0.9953 25.643  0.9480  25.716  1.1625  25.497  1.6381  50.643  1.1478 50.358  1.6265 0.2846870      1.990653  
1 1 1 11 20 24 o 9.7719  2.5141 0.8108  0.6588  1.1750  0.8222  0.1576  1.1010  10.750  3.4113 8.7935  3.6941 1.956749       5.028191  
1 1 1 11 20 25 f 43.181  0.8325 18.784  0.7022  19.004  0.9038  18.449  1.1152  43.521  1.0384 42.840  1.3015 0.6812973      1.664994  
1 1 1 11 20 26 o 14.795  1.9194 2.2950  0.5434  2.3256  0.7027  2.2494  0.8572  15.098  2.3270 14.491  3.0532 0.6070814      3.838876  
1 1 1 11 20 27 o 21.615  1.4837 4.7639  0.6411  4.6914  0.9173  4.8330  0.8962  21.447  2.1387 21.784  2.0571 -0.3372536     2.967452  
1 1 1 11 20 28 o 32.698  1.0633 10.784  0.6918  12.403  1.0076  9.3408  0.9514  35.028  1.4383 30.368  1.5664 4.660017       2.126626  
1 1 1 11 20 29 o 6.1044  1.8689 -0.5400 0.5096  0.4494  0.6652  -1.9458 0.7929  7.7376  3.0022 4.4713  2.2266 3.266304       3.737778  
1 1 1 11 20 30 o 29.096  1.0633 8.7302  0.6044  9.1903  0.7882  8.0735  0.9416  30.103  1.3092 28.090  1.6760 2.013407       2.126693  
1 1 1 11 20 31 o 33.664  0.9773 11.300  0.6442  10.454  0.8189  12.674  1.0435  32.089  1.2760 35.239  1.4806 -3.150436      1.954537  
1 1 1 11 20 32 o 24.047  1.2861 6.2512  0.5889  7.2735  0.7714  4.8232  0.9117  26.663  1.4466 21.432  2.1268 5.230471       2.572164  
1 1 1 11 20 33 o 15.150  1.8880 2.5742  0.5479  2.5908  0.7134  2.5503  0.8555  15.488  2.3031 14.813  2.9924 0.6743183      3.776067  
1 1 1 11 20 34 o 9.4395  2.3269 1.0051  0.5350  0.8805  0.7010  1.1789  0.8280  8.8967  3.1458 9.9824  3.4296 -1.085672      4.653860  
1 1 1 11 20 35 o 13.465  2.2004 2.1918  0.5877  1.6265  0.7984  2.8606  0.8683  11.380  3.3100 15.549  2.9002 -4.168456      4.400797  
1 1 1 11 20 36 o 32.826  1.1584 11.374  0.7572  12.943  1.1125  10.019  1.0335  34.979  1.5903 30.673  1.6847 4.306034       2.316752  
1 1 1 11 20 37 o 15.876  1.8124 2.9377  0.5754  2.9472  0.8101  2.9281  0.8175  15.918  2.5445 15.834  2.5815 0.8407021E-01  3.624726  
1 1 1 11 20 38 o 7.6929  2.2581 0.6007  0.6085  0.9725  0.7429  -0.1575 1.0608  8.5857  3.2122 6.8000  3.1744 1.785732       4.516116  
1 1 1 11 21 0  o 47.126  0.7968 22.233  0.7506  22.233  0.7506  22.233  0.7506  47.126  0.7968 47.126  0.7968 0.000000       0.000000  
1 1 1 11 21 1  o 32.981  0.6437 10.903  0.4238  10.409  0.6082  11.370  0.5909  32.252  0.9429 33.710  0.8765 -1.457668      1.287358  
1 1 1 11 21 2  o 60.869  0.6449 37.138  0.7751  37.492  1.0210  36.656  1.1909  61.215  0.8339 60.522  0.9838 0.6928978      1.289725  
1 1 1 11 21 3  o 133.965 0.8456 179.654 2.2655  178.135 3.1952  181.190 3.2127  133.395 1.1977 134.535 1.1940 -1.139603      1.691174  
1 1 1 11 21 4  o 80.135  0.6565 64.131  1.0060  63.827  1.2499  64.691  1.6954  79.873  0.7824 80.396  1.0544 -0.5233765     1.312989  
1 1 1 11 21 5  o 84.280  0.6697 71.056  1.0845  70.991  1.3567  71.172  1.8051  84.234  0.8053 84.326  1.0703 -0.9114075E-01 1.339411  
1 1 1 11 21 6  o 130.380 0.9756 170.035 2.3003  169.752 2.7222  170.739 4.3015  130.233 1.0451 130.527 1.6477 -0.2938995     1.951251  
1 1 1 11 21 7  o 54.006  0.9230 29.186  0.9970  29.186  0.9970  ?       ?       54.006  0.9230 ?       ?      ?              ?         
1 1 1 11 21 8  o 24.277  1.0144 5.9099  0.4914  6.0093  0.6755  5.7982  0.7161  24.496  1.3788 24.059  1.4882 0.4371586      2.028729  
1 1 1 11 21 9  o 76.122  0.8759 56.575  1.1820  54.986  1.3730  61.123  2.3231  74.128  0.9261 78.115  1.4870 -3.987000      1.751790  
1 1 1 11 21 10 o 93.041  1.1729 86.368  2.1722  90.521  3.2622  83.060  2.9116  95.034  1.7163 91.047  1.5989 3.987015       2.345729  
1 1 1 11 21 11 o 82.754  0.8057 67.415  1.2774  64.748  1.5784  72.477  2.1747  80.433  0.9812 85.075  1.2781 -4.641388      1.611307  
1 1 1 11 21 12 o 75.508  0.7490 56.705  1.0747  55.909  1.3225  58.253  1.8441  74.745  0.8846 76.272  1.2089 -1.526886      1.498013  
1 1 1 11 21 13 o 48.119  0.7287 23.422  0.6599  23.922  0.8112  22.443  1.1345  48.895  0.8295 47.343  1.1982 1.551483       1.457333  
1 1 1 11 21 14 o 25.898  0.9289 6.5901  0.4671  6.2162  0.5863  7.2398  0.7729  24.916  1.1766 26.880  1.4376 -1.964493      1.857722  
1 1 1 11 21 15 o 33.682  1.1252 12.293  0.6047  12.993  0.6865  9.8664  1.2778  36.028  0.9527 31.336  2.0388 4.691351       2.250428  
1 1 1 11 21 16 o 41.818  0.7619 17.544  0.6306  17.752  0.8363  17.271  0.9599  42.109  0.9931 41.527  1.1558 0.5828056      1.523808  
1 1 1 11 21 17 o 56.235  0.6932 31.764  0.7595  32.134  0.9729  31.188  1.2151  56.662  0.8585 55.807  1.0886 0.8548927      1.386443  
1 1 1 11 21 18 o 27.409  1.0099 7.6337  0.5347  7.9453  0.6816  7.1351  0.8622  28.157  1.2103 26.661  1.6170 1.496422       2.019831  
1 1 1 11 21 19 o 20.500  1.4975 4.5253  0.5478  4.9822  0.6628  3.5403  0.9731  22.282  1.4872 18.717  2.5996 3.565472       2.994960  
1 1 1 11 21 20 o 44.219  0.7815 19.517  0.6712  19.273  0.8503  19.920  1.0932  43.865  0.9692 44.573  1.2263 -0.7075806     1.563048  
1 1 1 11 21 21 o 12.596  2.0975 1.5673  0.5152  1.1330  0.6510  2.2950  0.8428  10.421  2.9755 14.771  2.9572 -4.349277      4.195074  
1 1 1 11 21 22 f 42.798  0.8126 18.506  0.6777  19.021  0.8727  17.724  1.0758  43.568  1.0015 42.028  1.2798 1.539673       1.625140  
1 1 1 11 21 23 o 47.038  1.0200 21.721  0.9029  20.765  1.0929  23.775  1.6021  45.485  1.2014 48.591  1.6486 -3.106213      2.039923  
1 1 1 11 21 24 o 10.085  2.1633 0.7883  0.5284  0.0839  0.6760  1.8950  0.8473  6.8800  2.8926 13.290  3.2176 -6.410367      4.326674  
1 1 1 11 21 25 o 22.855  1.2555 5.1621  0.5632  4.6861  0.7181  5.9225  0.9077  21.534  1.6674 24.175  1.8773 -2.640907      2.510901  
1 1 1 11 21 26 o 52.827  0.7814 28.330  0.8069  29.466  1.0486  26.681  1.2634  54.171  0.9678 51.483  1.2270 2.687889       1.562786  
1 1 1 11 21 27 o 41.928  0.9346 17.702  0.7826  19.089  1.1348  16.444  1.0807  43.496  1.3045 40.360  1.3388 3.135387       1.869290  
1 1 1 11 21 28 o 7.5132  2.1727 0.2775  0.5090  0.2191  0.6536  0.3676  0.8112  7.0235  2.8904 8.0030  3.2448 -0.9794488     4.345442  
1 1 1 11 21 29 o 8.4424  2.2559 0.5658  0.5154  0.3647  0.6608  0.8779  0.8233  7.4372  2.9630 9.4475  3.4024 -2.010285      4.511722  
1 1 1 11 21 30 o 18.006  1.5385 3.4045  0.5439  3.4991  0.7117  3.2717  0.8432  18.388  1.9351 17.624  2.3923 0.7637691      3.076991  
1 1 1 11 21 31 o 6.3837  2.0118 -0.1615 0.5159  -0.1698 0.6755  -0.1499 0.7991  6.0934  2.7178 6.6740  2.9670 -0.5805492     4.023594  
1 1 1 11 21 32 o 12.764  2.1366 1.9620  0.5381  2.2487  0.7044  1.5601  0.8339  14.153  2.5843 11.375  3.4033 2.778570       4.273288  
1 1 1 11 21 33 o 20.706  1.4175 4.4560  0.5783  3.9827  0.7440  5.1787  0.9193  19.401  1.9174 22.011  2.0883 -2.609955      2.835096  
1 1 1 11 21 34 o 13.086  2.3902 2.0997  0.5993  1.9833  0.7246  2.3516  1.0662  12.894  2.8829 13.277  3.8132 -0.3831739     4.780392  
1 1 1 11 21 35 o 10.904  2.6213 1.5126  0.6557  1.2981  0.8060  1.9329  1.1279  10.090  3.3845 11.717  4.0038 -1.626737      5.242681  
1 1 1 11 21 36 o 15.330  1.9764 2.8881  0.5763  4.1786  0.8333  1.7051  0.7979  19.339  2.1545 11.322  3.3140 8.016619       3.952805  
1 1 1 11 21 37 o 13.123  2.3844 2.5090  0.6391  2.8075  0.8026  1.9919  1.0564  14.987  2.7821 11.258  3.8733 3.728107       4.768884  
1 1 1 11 21 38 o 8.2622  2.2469 0.8955  0.5425  1.2526  0.7629  0.5301  0.7716  9.2824  3.2818 7.2420  3.0698 2.040405       4.493722  
1 1 1 11 22 0  o 75.217  1.0814 56.637  1.6261  56.637  1.6261  56.637  1.6261  75.217  1.0814 75.217  1.0814 0.000000       0.000000  
1 1 1 11 22 1  o 31.875  0.8007 10.175  0.5090  10.115  0.7472  10.226  0.6953  31.787  1.1753 31.964  1.0876 -0.1771374     1.601337  
1 1 1 11 22 2  o 44.285  0.7081 19.657  0.6222  19.382  0.9377  19.873  0.8317  44.006  1.0654 44.564  0.9331 -0.5578346     1.416277  
1 1 1 11 22 3  o 26.637  1.0074 7.1438  0.5078  7.2245  0.6262  6.9887  0.8680  26.864  1.1655 26.409  1.6434 0.4556408      2.014721  
1 1 1 11 22 4  o 46.130  0.7818 21.448  0.6802  21.756  0.8363  20.848  1.1690  46.629  0.8968 45.631  1.2809 0.9973183      1.563591  
1 1 1 11 22 5  o 80.031  0.8840 64.127  1.2813  64.129  1.5185  64.122  2.3874  80.053  0.9484 80.009  1.4920 0.4415131E-01  1.767918  
1 1 1 11 22 6  o 54.720  0.7728 29.851  0.7903  29.638  0.9580  30.305  1.3981  54.424  0.8802 55.016  1.2706 -0.5915642     1.545694  
1 1 1 11 22 7  o 31.345  0.8279 9.8110  0.5103  9.7026  0.6619  9.9698  0.8013  31.135  1.0629 31.555  1.2696 -0.4197922     1.655827  
1 1 1 11 22 8  o 9.5039  1.9922 0.9340  0.4289  1.2661  0.5586  0.4569  0.6695  11.002  2.5804 8.0056  3.0360 2.996449       3.984425  
1 1 1 11 22 9  o 32.471  0.9166 10.553  0.5942  11.435  0.8526  9.7197  0.8286  33.790  1.2615 31.151  1.3300 2.639256       1.833168  
1 1 1 11 22 10 o 26.320  1.0161 7.0017  0.5299  7.5795  0.7226  6.3294  0.7794  27.509  1.3135 25.130  1.5507 2.378582       2.032245  
1 1 1 11 22 11 o 53.853  0.8632 30.110  0.7703  31.011  0.8792  27.135  1.5978  55.671  0.7896 52.035  1.5353 3.636215       1.726451  
1 1 1 11 22 12 o 45.611  0.7112 20.693  0.6396  20.075  0.8313  21.588  1.0011  44.786  0.9281 46.436  1.0779 -1.649815      1.422405  
1 1 1 11 22 13 o 91.591  0.7484 83.978  1.3499  83.880  1.7611  84.117  2.1018  91.537  0.9620 91.646  1.1467 -0.1084366     1.496752  
1 1 1 11 22 14 o 46.776  0.7298 21.946  0.6795  22.333  0.9219  21.485  1.0056  47.232  0.9759 46.320  1.0855 0.9118423      1.459658  
1 1 1 11 22 15 o 59.933  0.6811 35.853  0.7903  35.543  0.9972  36.376  1.2959  59.594  0.8366 60.273  1.0750 -0.6786575     1.362208  
1 1 1 11 22 16 o 11.224  2.0921 1.2881  0.4654  1.1748  0.5888  1.4768  0.7598  10.587  2.7547 11.861  3.1494 -1.274253      4.184144  
1 1 1 11 22 17 o 45.156  0.7540 20.353  0.6610  20.125  0.8373  20.731  1.0770  44.830  0.9338 45.482  1.1840 -0.6519928     1.507935  
1 1 1 11 22 18 o 33.663  0.8885 11.353  0.5815  11.325  0.7397  11.398  0.9408  33.619  1.1002 33.707  1.3955 -0.8815384E-01 1.777019  
1 1 1 11 22 19 o 42.301  0.7921 17.774  0.6530  17.245  0.8288  18.641  1.0604  41.488  0.9988 43.115  1.2297 -1.626499      1.584246  
1 1 1 11 22 20 o 43.239  0.7993 18.861  0.6743  19.295  0.8686  18.202  1.0695  43.882  0.9897 42.596  1.2554 1.286846       1.598661  
1 1 1 11 22 21 o 32.497  0.9353 10.340  0.5939  9.4692  0.7506  11.797  0.9709  30.722  1.2217 34.272  1.4165 -3.549610      1.870515  
1 1 1 11 22 22 o 26.987  1.1889 7.3561  0.6397  7.5910  0.8801  7.0931  0.9315  27.454  1.6029 26.520  1.7562 0.9344769      2.377720  
1 1 1 11 22 23 o 15.417  2.2980 2.4513  0.6667  2.1708  0.8322  2.9538  1.1140  14.264  3.0105 16.570  3.4728 -2.305424      4.596047  
1 1 1 11 22 24 o 27.629  1.0570 7.5244  0.5724  6.8804  0.7280  8.5674  0.9264  26.131  1.3929 29.126  1.5903 -2.994812      2.114038  
1 1 1 11 22 25 o 13.288  2.0323 1.8310  0.5171  1.5368  0.6623  2.2904  0.8275  11.957  2.8132 14.619  2.9337 -2.661989      4.064560  
1 1 1 11 22 26 o 6.1312  1.9745 -0.4649 0.5341  -0.6904 0.7188  -0.1868 0.7981  5.4971  2.5780 6.7653  2.9915 -1.268215      3.949057  
1 1 1 11 22 27 o 42.409  0.9169 18.197  0.7774  18.925  1.1132  17.504  1.0861  43.241  1.2872 41.578  1.3061 1.662868       1.833813  
1 1 1 11 22 28 o 28.683  1.0494 8.3643  0.5889  8.3161  0.7573  8.4378  0.9366  28.632  1.3225 28.735  1.6297 -0.1029701     2.098784  
1 1 1 11 22 29 o 19.355  1.4358 3.7875  0.5466  3.3516  0.6996  4.4706  0.8757  17.993  1.9440 20.717  2.1135 -2.723700      2.871579  
1 1 1 11 22 30 o 15.143  1.8110 2.4162  0.5306  2.0377  0.6883  2.9706  0.8331  13.597  2.6249 16.690  2.4957 -3.093629      3.621985  
1 1 1 11 22 31 o 7.7026  2.1762 0.3824  0.5129  0.0693  0.6736  0.8142  0.7910  6.5204  2.8185 8.8849  3.3165 -2.364503      4.352386  
1 1 1 11 22 32 o 32.021  1.0354 10.555  0.6539  10.335  0.8533  10.868  1.0179  31.700  1.3460 32.343  1.5736 -0.6429024     2.070737  
1 1 1 11 22 33 o 6.5069  2.0969 -0.1506 0.5732  0.0171  0.6835  -0.5482 1.0525  6.3193  2.7847 6.6944  3.1359 -0.3750472     4.193814  
1 1 1 11 22 34 o 23.697  1.5853 6.2613  0.7069  6.4285  0.8758  5.9489  1.1972  24.565  1.7827 22.830  2.6220 1.734371       3.170617  
1 1 1 11 22 35 o 6.8112  2.1329 0.1135  0.5647  -0.0441 0.7314  0.3462  0.8885  6.2042  2.7954 7.4183  3.2222 -1.214021      4.265811  
1 1 1 11 22 36 o 17.711  1.9036 3.5542  0.6441  2.9952  0.7826  4.7274  1.1338  15.961  2.4517 19.462  2.9128 -3.501333      3.807276  
1 1 1 11 22 37 o 13.438  2.1022 2.3964  0.5512  2.6349  0.7653  2.1393  0.7946  14.414  2.7531 12.463  3.1775 1.951396       4.204324  
1 1 1 11 23 0  o 88.374  1.0444 78.168  1.8453  78.168  1.8453  78.168  1.8453  88.374  1.0444 88.374  1.0444 0.000000       0.000000  
1 1 1 11 23 1  o 30.389  0.8085 9.1836  0.4888  9.8268  0.7380  8.6807  0.6525  31.329  1.1778 29.448  1.1080 1.881704       1.617026  
1 1 1 11 23 2  o 73.173  0.7505 54.363  1.0416  56.132  1.2946  51.116  1.7537  74.898  0.8643 71.449  1.2272 3.448273       1.501011  
1 1 1 11 23 3  o 45.591  0.7099 20.851  0.6056  20.937  0.7372  20.671  1.0624  45.744  0.8058 45.438  1.1691 0.3063622      1.419839  
1 1 1 11 23 4  f 87.715  0.7656 77.376  1.2369  77.941  1.4867  76.106  2.2296  88.256  0.8423 87.174  1.2788 1.081963       1.531260  
1 1 1 11 23 5  o 23.030  0.9527 5.3344  0.4272  5.4103  0.5472  5.2158  0.6836  23.245  1.1770 22.814  1.4983 0.4309521      1.905331  
1 1 1 11 23 6  o 49.852  0.6450 24.760  0.6203  24.458  0.7778  25.289  1.0279  49.440  0.7866 50.263  1.0225 -0.8228455     1.290077  
1 1 1 11 23 7  o 67.945  0.6461 46.433  0.8512  47.173  1.0833  45.238  1.3760  68.663  0.7888 67.227  1.0234 1.435867       1.292135  
1 1 1 11 23 8  o 11.596  1.9983 1.4217  0.4652  1.0673  0.6715  1.7488  0.6450  10.230  3.0525 12.961  2.5799 -2.731083      3.996665  
1 1 1 11 23 9  o 34.129  0.8380 11.664  0.5718  11.242  0.8046  12.094  0.8128  33.505  1.2007 34.753  1.1694 -1.247864      1.676075  
1 1 1 11 23 10 o 34.247  0.7689 11.708  0.5106  11.601  0.6458  11.888  0.8339  34.043  0.9486 34.450  1.2103 -0.4069214     1.537729  
1 1 1 11 23 11 o 61.499  0.6569 37.826  0.7834  37.724  0.9924  37.995  1.2762  61.396  0.8082 61.601  1.0359 -0.2046280     1.313856  
1 1 1 11 23 12 f 61.518  0.8981 37.238  0.9706  36.525  1.1241  39.329  1.9244  60.406  0.9304 62.630  1.5364 -2.223232      1.796134  
1 1 1 11 23 13 o 71.542  0.6826 51.252  0.9446  51.291  1.1931  51.187  1.5464  71.588  0.8333 71.496  1.0814 0.9262848E-01  1.365270  
1 1 1 11 23 14 o 17.237  1.4135 2.9884  0.4694  2.9901  0.5897  2.9856  0.7756  17.257  1.7087 17.218  2.2522 0.3896332E-01  2.827075  
1 1 1 11 23 15 o 15.056  1.6446 2.1716  0.4685  1.6187  0.5872  3.1406  0.7774  12.457  2.4439 17.656  2.2015 -5.199308      3.289271  
1 1 1 11 23 16 o 34.239  0.8560 11.729  0.5714  11.653  0.7295  11.849  0.9190  34.105  1.0695 34.373  1.3368 -0.2671967     1.711933  
1 1 1 11 23 17 o 56.189  0.7155 31.513  0.7767  31.184  0.9767  32.080  1.2812  55.804  0.8751 56.574  1.1323 -0.7697945     1.431072  
1 1 1 11 23 18 o 37.883  0.8439 14.527  0.6193  14.964  0.7902  13.832  0.9971  38.643  1.0224 37.124  1.3429 1.519424       1.687858  
1 1 1 11 23 19 o 41.922  0.8086 17.588  0.6558  17.488  0.8273  17.756  1.0757  41.777  0.9902 42.067  1.2785 -0.2901878     1.617106  
1 1 1 11 23 20 o 31.141  0.9601 9.6146  0.5813  9.2265  0.7333  10.271  0.9535  30.321  1.2093 31.962  1.4917 -1.640171      1.920295  
1 1 1 11 23 21 o 27.017  1.0649 7.3886  0.5599  7.5277  0.7174  7.1720  0.8954  27.366  1.3107 26.668  1.6788 0.6981144      2.129862  
1 1 1 11 23 22 o 25.643  1.4298 6.5900  0.7020  6.3996  0.8692  6.9474  1.1907  25.165  1.7269 26.120  2.2793 -0.9543514     2.859583  
1 1 1 11 23 23 o 9.1796  2.4823 0.5622  0.6249  0.3045  0.7869  1.0020  1.0281  7.8818  3.1957 10.478  3.7993 -2.595765      4.964596  
1 1 1 11 23 24 o 8.8852  2.1006 0.7196  0.4967  1.2531  0.6456  -0.0547 0.7777  10.798  2.9193 6.9720  3.0213 3.826407       4.201223  
1 1 1 11 23 25 f 15.437  1.7827 2.5610  0.5163  2.7521  0.6647  2.2704  0.8197  16.395  2.0272 14.479  2.9330 1.915918       3.565384  
1 1 1 11 23 26 o 6.7992  2.0971 -0.1597 0.5550  0.2768  0.7859  -0.5941 0.7839  7.6743  3.1656 5.9241  2.7513 1.750144       4.194137  
1 1 1 11 23 27 o 18.583  1.4499 3.4964  0.5308  3.1449  0.6828  4.0333  0.8440  17.457  1.9558 19.709  2.1411 -2.252068      2.899879  
1 1 1 11 23 28 o 9.3436  2.1238 0.6794  0.5004  0.0270  0.6385  1.7178  0.8056  6.3969  2.7543 12.290  3.2335 -5.893231      4.247583  
1 1 1 11 23 29 o 7.3749  2.1418 0.2953  0.5117  0.4868  0.6596  0.0057  0.8110  7.7166  2.9905 7.0332  3.0669 0.6833806      4.283556  
1 1 1 11 23 30 o 6.6271  2.0366 0.0133  0.5157  0.2929  0.6744  -0.3807 0.8004  7.0870  2.9287 6.1671  2.8309 0.9199295      4.073246  
1 1 1 11 23 31 o 39.462  1.0805 15.808  0.7722  15.358  0.9106  16.957  1.4568  38.771  1.1743 40.153  1.8140 -1.382023      2.160936  
1 1 1 11 23 32 o 20.484  1.4456 4.3829  0.5818  3.7359  0.7433  5.4064  0.9349  18.633  1.9947 22.335  2.0929 -3.702446      2.891173  
1 1 1 11 23 33 o 7.4723  2.3043 0.1911  0.6186  0.0208  0.7639  0.5153  1.0542  6.5943  2.9199 8.3503  3.5655 -1.756012      4.608520  
1 1 1 11 23 34 o 9.3322  2.4046 1.0811  0.6166  1.6426  0.8749  0.5270  0.8691  10.906  3.5249 7.7584  3.2718 3.147499       4.809272  
1 1 1 11 23 35 o 11.941  2.4206 2.0892  0.6292  2.3604  0.7750  1.5645  1.0777  13.655  2.9224 10.227  3.8597 3.427706       4.841290  
1 1 1 11 23 36 o 9.9549  2.5273 1.2558  0.5894  0.8700  0.6923  2.2721  1.1238  8.2058  3.0945 11.704  3.9965 -3.498283      5.054513  
1 1 1 11 24 0  o 19.122  1.5750 3.7347  0.5944  3.7347  0.5944  3.7347  0.5944  19.122  1.5750 19.122  1.5750 0.000000       0.000000  
1 1 1 11 24 1  o 81.752  0.6939 67.044  1.0887  67.435  1.3621  66.352  1.8114  82.093  0.8296 81.410  1.1125 0.6826019      1.387798  
1 1 1 11 24 2  o 66.761  0.6638 44.423  0.8452  44.003  1.0455  45.215  1.4357  66.316  0.7883 67.207  1.0681 -0.8914566     1.327522  
1 1 1 11 24 3  o 11.180  1.9037 1.3151  0.4117  1.3511  0.5210  1.2552  0.6716  11.382  2.3672 10.978  2.9821 0.4045858      3.807395  
1 1 1 11 24 4  f 13.397  1.6989 2.0491  0.4140  2.6537  0.5350  1.1472  0.6535  16.269  1.6444 10.526  2.9734 5.742949       3.397853  
1 1 1 11 24 5  o 27.822  0.8578 7.7844  0.4665  7.9078  0.6019  7.5987  0.7382  28.104  1.0709 27.540  1.3403 0.5640965      1.715581  
1 1 1 11 24 6  o 40.421  0.6995 16.324  0.5516  16.212  0.7051  16.501  0.8857  40.246  0.8760 40.595  1.0909 -0.3481903     1.399052  
1 1 1 11 24 7  o 74.757  0.7114 56.087  1.0585  57.479  1.4389  54.446  1.5627  75.775  0.9495 73.739  1.0596 2.035675       1.422798  
1 1 1 11 24 8  o 58.229  0.7452 33.945  0.8676  34.133  1.2432  33.767  1.2113  58.385  1.0646 58.073  1.0429 0.3127251      1.490354  
1 1 1 11 24 9  o 75.475  0.9069 56.969  1.2227  56.846  1.4354  57.293  2.3337  75.358  0.9524 75.591  1.5437 -0.2331696     1.813829  
1 1 1 11 24 10 o 58.623  0.6755 34.263  0.7613  33.900  0.9507  34.910  1.2707  58.201  0.8168 59.045  1.0761 -0.8437386     1.350938  
1 1 1 11 24 11 o 66.222  0.6792 43.419  0.8629  42.238  1.0708  45.607  1.4574  64.962  0.8242 67.482  1.0798 -2.519997      1.358436  
1 1 1 11 24 12 f 37.777  0.7865 14.542  0.5748  15.373  0.7379  13.260  0.9166  39.183  0.9416 36.371  1.2600 2.811680       1.572982  
1 1 1 11 24 13 o 43.401  0.7799 18.953  0.6714  19.579  0.9028  18.178  1.0044  44.212  1.0210 42.589  1.1791 1.622627       1.559714  
1 1 1 11 24 14 o 21.840  1.1913 4.7203  0.5057  4.5040  0.6370  5.0890  0.8316  21.183  1.5036 22.496  1.8484 -1.312572      2.382699  
1 1 1 11 24 15 o 46.835  0.7420 22.095  0.6731  22.460  0.8553  21.501  1.0908  47.358  0.9030 46.311  1.1777 1.046146       1.484073  
1 1 1 11 24 16 o 10.123  2.1878 1.0529  0.4758  1.1068  0.5973  0.9592  0.7870  10.277  2.8213 9.9701  3.3445 0.3063726      4.375520  
1 1 1 11 24 17 o 27.763  1.0078 7.6782  0.5439  7.4858  0.6881  7.9984  0.8879  27.316  1.2595 28.210  1.5737 -0.8939323     2.015649  
1 1 1 11 24 18 o 19.457  1.3835 3.8682  0.5131  3.9916  0.6417  3.6494  0.8547  19.920  1.6106 18.994  2.2499 0.9257584      2.766943  
1 1 1 11 24 19 o 26.763  1.0620 7.1573  0.5495  7.0147  0.6903  7.4040  0.9079  26.422  1.3062 27.104  1.6749 -0.6817284     2.123989  
1 1 1 11 24 20 o 8.8673  1.9784 0.6627  0.4951  1.4243  0.6323  -0.5433 0.7957  11.564  2.7671 6.1709  2.8284 5.392895       3.956817  
1 1 1 11 24 21 o 11.462  2.2767 1.3987  0.5702  1.9267  0.7916  0.8294  0.8221  13.397  3.0256 9.5258  3.4028 3.871365       4.553400  
1 1 1 11 24 22 o 23.201  1.5727 5.8555  0.6740  6.7385  0.8515  4.3733  1.1031  25.807  1.6497 20.595  2.6781 5.211798       3.145438  
1 1 1 11 24 23 f 24.086  1.1797 6.0003  0.5455  6.3631  0.6942  5.4147  0.8820  25.108  1.3824 23.064  1.9121 2.044064       2.359473  
1 1 1 11 24 24 o 22.013  1.2820 5.1312  0.5398  5.8014  0.7011  4.1557  0.8459  23.923  1.4654 20.104  2.1039 3.819090       2.563929  
1 1 1 11 24 25 o 7.3641  2.1665 0.1878  0.5283  0.0113  0.7118  0.4043  0.7884  6.7283  2.9026 8.0000  3.2172 -1.271735      4.333062  
1 1 1 11 24 26 o 20.275  1.4843 4.2698  0.6013  4.0980  0.8553  4.4377  0.8455  19.852  2.1542 20.698  2.0424 -0.8465328     2.968549  
1 1 1 11 24 27 o 7.5320  2.1561 0.3344  0.4957  0.2399  0.6410  0.4750  0.7819  6.9633  2.8634 8.1006  3.2243 -1.137277      4.312177  
1 1 1 11 24 28 o 16.082  1.7490 2.8604  0.5282  3.1454  0.6890  2.4543  0.8224  17.360  1.9845 14.804  2.8807 2.556256       3.498060  
1 1 1 11 24 29 o 9.2172  2.2777 0.9524  0.5175  1.0570  0.6655  0.7924  0.8231  9.5797  3.0719 8.8548  3.3638 0.7249289      4.555432  
1 1 1 11 24 30 o 7.5961  2.0735 0.3324  0.5285  1.0130  0.6812  -0.6962 0.8374  9.3751  3.1116 5.8172  2.7413 3.557960       4.146914  
1 1 1 11 24 31 o 20.757  1.4155 4.4796  0.5753  3.8851  0.7285  5.4652  0.9380  19.055  1.9115 22.458  2.0882 -3.403433      2.830990  
1 1 1 11 24 32 o 7.8599  2.3453 0.2022  0.6121  -0.2442 0.7466  1.1175  1.0692  6.0355  2.7552 9.6842  3.7961 -3.648649      4.690589  
1 1 1 11 24 33 o 5.4512  1.8523 -0.8723 0.5996  -0.4904 0.8246  -1.3008 0.8734  5.8133  2.7338 5.0891  2.5001 0.7242031      3.704605  
1 1 1 11 24 34 o 5.6860  1.9287 -0.7081 0.5840  -0.8899 0.7179  -0.3522 1.0043  4.8540  2.3551 6.5181  3.0551 -1.664123      3.857475  
1 1 1 11 24 35 o 6.6862  2.0303 0.2220  0.5302  0.6911  0.6707  -0.5600 0.8659  7.6497  3.0046 5.7226  2.7315 1.927134       4.060627  
1 1 1 11 25 0  o 77.368  0.9601 59.917  1.4850  59.917  1.4850  59.917  1.4850  77.368  0.9601 77.368  0.9601 0.000000       0.000000  
1 1 1 11 25 1  o 76.045  0.6915 58.413  1.0134  59.925  1.2819  55.894  1.6547  77.380  0.8283 74.709  1.1074 2.670982       1.382910  
1 1 1 11 25 2  o 40.944  0.7411 16.608  0.5792  16.209  0.7149  17.372  0.9883  40.242  0.8882 41.646  1.1865 -1.403831      1.482139  
1 1 1 11 25 3  o 46.507  0.7006 21.915  0.6252  22.632  0.7879  20.696  1.0274  47.555  0.8285 45.460  1.1300 2.095203       1.401143  
1 1 1 11 25 4  o 66.587  0.6681 44.621  0.8590  45.320  1.0864  43.456  1.4031  67.295  0.8072 65.879  1.0649 1.416046       1.336288  
1 1 1 11 25 5  o 33.719  0.7939 11.249  0.5195  10.846  0.6539  11.940  0.8552  32.915  0.9934 34.524  1.2386 -1.609348      1.587744  
1 1 1 11 25 6  o 38.893  0.8409 15.168  0.6414  15.236  0.8303  15.069  1.0100  39.007  1.0643 38.780  1.3023 0.2272110      1.681859  
1 1 1 11 25 7  o 47.348  0.7921 22.453  0.7496  21.334  1.0530  23.603  1.0673  46.150  1.1409 48.546  1.0993 -2.395599      1.584284  
1 1 1 11 25 8  o 71.418  0.6833 51.059  0.9428  51.023  1.1884  51.121  1.5487  71.396  0.8323 71.440  1.0839 -0.4433441E-01 1.366589  
1 1 1 11 25 9  o 68.526  0.6820 47.115  0.9011  47.371  1.1344  46.676  1.4833  68.792  0.8245 68.260  1.0865 0.5318832      1.363950  
1 1 1 11 25 10 o 44.741  0.7314 20.340  0.6340  21.327  0.8136  18.814  1.0117  46.153  0.8815 43.330  1.1674 2.823196       1.462830  
1 1 1 11 25 11 o 20.577  1.2156 4.1302  0.4849  3.7876  0.6045  4.7481  0.8118  19.424  1.5561 21.729  1.8680 -2.305260      2.431246  
1 1 1 11 25 12 o 25.247  1.0315 6.2904  0.5055  5.9781  0.6350  6.8308  0.8352  24.415  1.3005 26.079  1.6013 -1.663845      2.062917  
1 1 1 11 25 13 o 53.363  0.7065 28.449  0.7276  28.224  0.9141  28.837  1.2019  53.089  0.8609 53.637  1.1204 -0.5480003     1.412956  
1 1 1 11 25 14 o 23.087  1.1384 5.4120  0.5079  5.5793  0.6459  5.1410  0.8220  23.576  1.3698 22.598  1.8187 0.9775906      2.276859  
1 1 1 11 25 15 o 37.928  0.8238 14.118  0.6058  13.252  0.7579  15.650  1.0081  36.362  1.0421 39.494  1.2762 -3.131813      1.647668  
1 1 1 11 25 16 o 37.066  0.8424 13.863  0.6045  14.111  0.7681  13.459  0.9798  37.520  1.0236 36.612  1.3381 0.9080009      1.684751  
1 1 1 11 25 17 o 48.182  0.7574 23.167  0.7063  22.818  0.8895  23.764  1.1619  47.711  0.9322 48.654  1.1940 -0.9423676     1.514791  
1 1 1 11 25 18 f 28.673  1.0099 8.3600  0.5595  8.6263  0.7117  7.9292  0.9052  29.302  1.2144 28.043  1.6140 1.258976       2.019795  
1 1 1 11 25 19 f 8.8006  2.2358 0.6751  0.4897  0.6137  0.6180  0.7786  0.8028  8.2728  2.9509 9.3284  3.3596 -1.055584      4.471519  
1 1 1 11 25 20 o 25.054  1.1107 6.2121  0.5427  5.7974  0.6852  6.9101  0.8889  23.977  1.4289 26.131  1.7008 -2.154568      2.221365  
1 1 1 11 25 21 o 34.607  1.1664 12.399  0.7602  13.011  0.9435  11.267  1.2836  35.929  1.3130 33.284  1.9282 2.644619       2.332801  
1 1 1 11 25 22 o 23.075  1.4464 5.4651  0.5929  5.4880  0.6958  5.4042  1.1328  23.284  1.4941 22.866  2.4770 0.4188709      2.892725  
1 1 1 11 25 23 o 6.5591  2.0219 -0.0574 0.4860  -0.1028 0.6203  0.0149  0.7822  6.0590  2.6618 7.0592  3.0442 -1.000258      4.043747  
1 1 1 11 25 24 f 16.856  1.5440 2.8999  0.5115  2.6943  0.6559  3.2192  0.8172  16.148  2.0308 17.564  2.3263 -1.415207      3.087985  
1 1 1 11 25 25 o 14.890  2.0104 2.4395  0.5766  2.6108  0.8248  2.2758  0.8064  15.443  2.7710 14.337  2.9136 1.106032       4.020889  
1 1 1 11 25 26 o 12.620  1.9724 1.6397  0.5115  0.8555  0.6639  2.7855  0.8025  9.0276  3.0717 16.212  2.4751 -7.184116      3.944856  
1 1 1 11 25 27 o 24.103  1.1984 6.0808  0.5630  6.3939  0.7317  5.6264  0.8814  24.973  1.4649 23.233  1.8970 1.739475       2.396746  
1 1 1 11 25 28 o 13.080  2.0603 1.9123  0.5221  1.4773  0.6737  2.5666  0.8262  11.220  2.9592 14.939  2.8675 -3.718470      4.120644  
1 1 1 11 25 29 o 12.708  2.0805 1.9399  0.5285  2.2539  0.6876  1.4865  0.8262  14.375  2.3919 11.042  3.4048 3.332396       4.160950  
1 1 1 11 25 30 o 11.548  2.2712 1.8239  0.5823  2.2242  0.6965  0.8948  1.0611  13.881  2.6050 9.2145  3.7212 4.666120       4.542427  
1 1 1 11 25 31 o 22.386  1.6864 5.8400  0.6866  6.3813  0.8468  4.8010  1.1732  24.526  1.7263 20.245  2.8975 4.281197       3.372772  
1 1 1 11 25 32 o 7.7839  2.2317 0.3847  0.6355  1.2137  0.8257  -0.8200 0.9954  9.5704  3.4112 5.9973  2.8783 3.573107       4.463304  
1 1 1 11 25 33 o 8.7798  2.4396 0.8357  0.5990  0.4968  0.7305  1.5308  1.0464  7.3488  3.0433 10.211  3.8138 -2.861998      4.879155  
1 1 1 11 25 34 o 8.9522  2.2878 1.1137  0.5349  1.2593  0.6711  0.8599  0.8860  9.6227  3.0847 8.2817  3.3794 1.341038       4.575572  
1 1 1 11 26 0  o 37.528  1.1107 14.133  0.8320  14.133  0.8320  14.133  0.8320  37.528  1.1107 37.528  1.1107 0.000000       0.000000  
1 1 1 11 26 1  o 51.723  0.6927 26.787  0.7165  27.295  1.0182  26.290  1.0084  52.208  0.9752 51.238  0.9840 0.9705276      1.385376  
1 1 1 11 26 2  o 34.369  0.8148 11.805  0.5372  11.729  0.6698  11.942  0.8995  34.224  0.9785 34.514  1.3031 -0.2899323     1.629606  
1 1 1 11 26 3  o 29.410  0.9093 8.7227  0.5107  8.8502  0.6368  8.4930  0.8552  29.724  1.0712 29.096  1.4695 0.6278973      1.818506  
1 1 1 11 26 4  o 26.726  0.9693 7.2401  0.4984  7.4588  0.6297  6.8735  0.8152  27.283  1.1541 26.169  1.5576 1.114037       1.938559  
1 1 1 11 26 5  f 57.761  0.7921 33.422  0.9145  33.610  1.3174  33.247  1.2706  57.917  1.1373 57.606  1.1028 0.3101730      1.584200  
1 1 1 11 26 6  o 10.377  2.2558 1.0508  0.5269  1.4743  0.7769  0.6902  0.7169  11.848  3.2023 8.9053  3.1781 2.942933       4.511684  
1 1 1 11 26 7  o 33.199  0.8351 10.909  0.5391  10.488  0.6806  11.619  0.8834  32.357  1.0517 34.041  1.2976 -1.684162      1.670259  
1 1 1 11 26 8  o 19.104  1.2852 3.6362  0.4732  3.5482  0.5913  3.7931  0.7893  18.798  1.5727 19.409  2.0332 -0.6112213     2.570480  
1 1 1 11 26 9  o 42.744  0.7883 18.425  0.6692  19.605  0.9139  17.060  0.9826  44.236  1.0330 41.253  1.1909 2.983601       1.576502  
1 1 1 11 26 10 o 61.060  0.6922 37.251  0.8160  36.975  1.0258  37.728  1.3464  60.766  0.8441 61.353  1.0973 -0.5869026     1.384372  
1 1 1 11 26 11 o 37.977  0.8047 14.544  0.5888  14.781  0.7427  14.142  0.9662  38.411  0.9668 37.543  1.2868 0.8672066      1.609493  
1 1 1 11 26 12 f 14.504  1.7246 2.0720  0.4794  1.7859  0.6022  2.5672  0.7922  13.087  2.3893 15.922  2.4877 -2.834555      3.449286  
1 1 1 11 26 13 o 45.923  0.7512 21.309  0.6677  21.843  0.8496  20.448  1.0798  46.695  0.9097 45.152  1.1957 1.543797       1.502405  
1 1 1 11 26 14 o 35.781  0.8493 13.003  0.5832  13.431  0.7351  12.276  0.9579  36.604  1.0041 34.958  1.3700 1.646049       1.698581  
1 1 1 11 26 15 o 63.382  0.8911 39.276  0.9475  38.409  1.0728  42.347  2.0202  61.910  0.8664 64.854  1.5575 -2.943733      1.782259  
1 1 1 11 26 16 o 35.694  0.8640 12.932  0.5938  13.309  0.7512  12.304  0.9697  36.419  1.0313 34.969  1.3865 1.450199       1.728012  
1 1 1 11 26 17 o 24.772  1.1006 6.1934  0.5277  6.2033  0.6675  6.1768  0.8617  24.826  1.3444 24.718  1.7431 0.1075516      2.201272  
1 1 1 11 26 18 o 48.304  0.7612 23.573  0.7134  23.998  0.9096  22.893  1.1500  48.902  0.9300 47.706  1.2053 1.195900       1.522372  
1 1 1 11 26 19 f 25.054  1.1092 6.4182  0.5370  6.6471  0.6842  6.0509  0.8666  25.680  1.3322 24.428  1.7737 1.252712       2.218305  
1 1 1 11 26 20 o 35.040  1.1300 12.373  0.7478  12.241  0.9156  12.635  1.2961  34.835  1.3142 35.245  1.8387 -0.4093170     2.260085  
1 1 1 11 26 21 o 20.302  1.7072 4.1899  0.6560  4.0149  0.8000  4.5489  1.1459  19.778  2.0225 20.827  2.7510 -1.048275      3.414464  
1 1 1 11 26 22 o 8.1604  2.1774 0.5145  0.4834  0.3064  0.6252  0.8240  0.7622  7.1433  2.8681 9.1775  3.2768 -2.034163      4.354730  
1 1 1 11 26 23 o 15.647  1.7134 2.6331  0.5051  2.7499  0.6485  2.4530  0.8051  16.315  1.9875 14.979  2.7915 1.335442       3.426763  
1 1 1 11 26 24 o 14.865  2.0136 2.3900  0.5801  3.5071  0.8690  1.4917  0.7792  18.253  2.3803 11.476  3.2485 6.777243       4.027245  
1 1 1 11 26 25 o 6.6615  2.0630 -0.2249 0.5548  0.3512  0.7858  -0.7977 0.7835  7.7572  3.1768 5.5657  2.6329 2.191506       4.126031  
1 1 1 11 26 26 o 7.2411  2.1163 0.2939  0.4990  0.4351  0.6442  0.0820  0.7891  7.4427  2.9379 7.0395  3.0469 0.4031672      4.232562  
1 1 1 11 26 27 o 16.457  1.6385 2.8714  0.5301  2.6019  0.6785  3.2935  0.8492  15.562  2.1799 17.352  2.4468 -1.790800      3.277057  
1 1 1 11 26 28 o 8.1379  2.1434 0.6010  0.5202  1.0969  0.6749  -0.1247 0.8164  9.6610  3.0931 6.6147  2.9680 3.046353       4.286804  
1 1 1 11 26 29 o 11.082  2.3837 1.2792  0.5569  0.7817  0.6627  2.4747  1.0275  8.3897  3.0495 13.775  3.6646 -5.384861      4.767461  
1 1 1 11 26 30 o 16.016  2.2454 3.1097  0.6840  2.8525  0.8841  3.4933  1.0796  15.362  2.9840 16.671  3.3560 -1.308448      4.490790  
1 1 1 11 26 31 o 8.2950  2.4190 0.6839  0.6349  0.4814  0.8079  1.0111  1.0269  7.5364  3.1651 9.0536  3.6589 -1.517200      4.837926  
1 1 1 11 26 32 o 7.7152  2.2934 0.5474  0.5620  0.4728  0.6721  0.7209  1.0247  7.1460  2.9342 8.2843  3.5255 -1.138300      4.586786  
1 1 1 11 26 33 o 5.5501  1.8574 -0.3940 0.5255  -0.3090 0.6542  -0.5487 0.8823  5.3125  2.4850 5.7877  2.7613 -0.4752088     3.714837  
1 1 1 11 27 0  f 20.174  1.8172 4.1792  0.7220  4.1792  0.7220  4.1792  0.7220  20.174  1.8172 20.174  1.8172 0.000000       0.000000  
1 1 1 11 27 1  o 24.780  1.0547 6.1629  0.5226  6.3281  0.7438  6.0017  0.7345  25.109  1.4811 24.451  1.5020 0.6573429      2.109425  
1 1 1 11 27 2  o 30.967  0.8968 9.6172  0.5549  9.0556  0.7795  10.194  0.7901  30.049  1.2971 31.886  1.2389 -1.837088      1.793679  
1 1 1 11 27 3  o 37.501  0.8096 14.022  0.5798  13.851  0.7179  14.343  0.9833  37.187  0.9652 37.815  1.3001 -0.6284637     1.619250  
1 1 1 11 27 4  o 23.178  1.2938 5.3820  0.5981  5.9755  0.8753  4.8622  0.8191  24.374  1.7955 21.982  1.8632 2.392387       2.587552  
1 1 1 11 27 5  o 8.8182  2.3203 0.6037  0.5535  0.3938  0.8043  0.7924  0.7629  8.2823  3.2785 9.3540  3.2843 -1.071625      4.640597  
1 1 1 11 27 6  o 46.374  0.7257 21.543  0.6485  21.525  0.8143  21.574  1.0721  46.361  0.8782 46.388  1.1556 -0.2651978E-01 1.451437  
1 1 1 11 27 7  o 15.624  1.5208 2.4318  0.4628  2.3297  0.5857  2.6017  0.7553  15.207  1.9257 16.041  2.3543 -0.8338614     3.041560  
1 1 1 11 27 8  o 27.490  0.9505 7.5339  0.5087  7.3684  0.6457  7.8049  0.8261  27.106  1.1910 27.875  1.4817 -0.7691593     1.901085  
1 1 1 11 27 9  o 49.112  0.7175 23.736  0.6778  22.663  0.8408  25.727  1.1453  47.567  0.8838 50.656  1.1305 -3.088120      1.434960  
1 1 1 11 27 10 o 49.285  0.7257 24.164  0.6888  23.688  0.8605  25.011  1.1493  48.630  0.8847 49.941  1.1507 -1.310726      1.451453  
1 1 1 11 27 11 o 11.510  2.0655 1.3192  0.4679  1.0326  0.5877  1.8156  0.7734  9.9383  2.8236 13.083  3.0154 -3.144392      4.131056  
1 1 1 11 27 12 o 28.321  0.9677 8.0549  0.5307  8.0363  0.6709  8.0861  0.8672  28.295  1.1856 28.347  1.5297 -0.5192947E-01 1.935356  
1 1 1 11 27 13 o 18.996  1.3269 3.6716  0.4858  3.7427  0.6137  3.5522  0.7949  19.272  1.5922 18.720  2.1231 0.5520496      2.653826  
1 1 1 11 27 14 o 9.3493  2.1756 0.7772  0.4704  0.4855  0.5960  1.2594  0.7663  7.7544  2.8818 10.944  3.2601 -3.189807      4.351175  
1 1 1 11 27 15 o 24.626  1.0926 6.0612  0.5230  5.8844  0.6612  6.3566  0.8547  24.174  1.3677 25.077  1.7042 -0.9034042     2.185149  
1 1 1 11 27 16 o 53.312  0.7300 28.546  0.7533  28.545  0.9523  28.547  1.2311  53.340  0.8927 53.284  1.1553 0.5683517E-01  1.459980  
1 1 1 11 27 17 o 26.329  1.1311 7.0651  0.5909  7.6853  0.8122  6.3676  0.8613  27.589  1.4720 25.069  1.7179 2.519886       2.262296  
1 1 1 11 27 18 o 30.361  0.9462 9.3051  0.5576  9.3195  0.7084  9.2816  0.9041  30.425  1.1641 30.298  1.4920 0.1273098      1.892410  
1 1 1 11 27 19 o 19.396  1.7224 3.7622  0.6342  3.4853  0.7712  4.3408  1.1146  18.422  2.0932 20.370  2.7360 -1.948219      3.444831  
1 1 1 11 27 20 o 12.631  2.4351 1.7936  0.6171  1.8090  0.7701  1.7659  1.0317  12.771  3.0522 12.491  3.7952 0.2807169      4.870225  
1 1 1 11 27 21 f 18.943  1.4466 3.8859  0.5165  4.4266  0.6626  3.0486  0.8245  20.826  1.5907 17.060  2.4166 3.766640       2.893187  
1 1 1 11 27 22 o 21.257  1.2588 4.6530  0.5236  4.6778  0.6759  4.6157  0.8281  21.390  1.5799 21.124  1.9600 0.2665100      2.517542  
1 1 1 11 27 23 o 39.758  0.8628 16.003  0.6696  15.890  0.8572  16.180  1.0726  39.639  1.0813 39.876  1.3449 -0.2378120     1.725643  
1 1 1 11 27 24 o 27.313  1.2049 7.7036  0.6581  7.5642  0.9341  7.8410  0.9273  27.057  1.7262 27.570  1.6817 -0.5131092     2.409894  
1 1 1 11 27 25 o 9.1762  2.1530 0.9341  0.5051  1.3744  0.6584  0.3046  0.7873  10.864  2.9531 7.4883  3.1337 3.375860       4.305910  
1 1 1 11 27 26 o 8.2511  2.2230 0.6229  0.4987  0.4400  0.6343  0.9190  0.8071  7.3396  2.9095 9.1626  3.3619 -1.822939      4.446054  
1 1 1 11 27 27 o 7.5255  2.0967 0.1766  0.4998  -0.4104 0.6347  1.1345  0.8109  5.3072  2.4690 9.7437  3.3895 -4.436546      4.193383  
1 1 1 11 27 28 o 8.2251  2.3511 0.5859  0.5609  0.4780  0.6737  0.8295  1.0124  7.4483  2.9829 9.0019  3.6351 -1.553537      4.702255  
1 1 1 11 27 29 o 10.842  2.7683 1.5020  0.7048  1.3067  0.8229  2.0397  1.3656  10.054  3.4199 11.629  4.3542 -1.574644      5.536677  
1 1 1 11 27 30 o 7.9931  2.3494 0.4944  0.6043  0.1361  0.7569  1.1242  1.0035  6.6563  2.9320 9.3300  3.6718 -2.673716      4.698853  
1 1 1 11 27 31 o 8.1443  2.1284 0.7695  0.5348  1.3018  0.6682  -0.1794 0.8922  9.8990  3.0639 6.3896  2.9550 3.509389       4.256719  
1 1 1 11 27 32 o 8.8506  2.3128 0.8985  0.5428  0.4231  0.6733  1.7812  0.9175  6.8864  2.8907 10.815  3.6111 -3.928520      4.625592  
1 1 1 11 28 0  o 46.097  1.0775 21.309  0.9922  21.309  0.9922  21.309  0.9922  46.097  1.0775 46.097  1.0775 0.000000       0.000000  
1 1 1 11 28 1  f 54.374  0.7148 29.626  0.7773  29.460  1.0964  29.794  1.1022  54.220  1.0110 54.527  1.0107 -0.3061333     1.429592  
1 1 1 11 28 2  o 38.206  0.8711 14.765  0.6588  15.729  0.8896  13.595  0.9803  39.608  1.1231 36.805  1.3318 2.803295       1.742137  
1 1 1 11 28 3  o 56.749  0.8244 32.295  0.9349  32.301  1.3495  32.289  1.2964  56.751  1.1889 56.747  1.1423 0.4833221E-02  1.648756  
1 1 1 11 28 4  o 34.764  0.9763 12.087  0.6772  12.808  1.0006  11.478  0.9199  35.715  1.4008 33.814  1.3603 1.901726       1.952596  
1 1 1 11 28 5  o 23.571  1.0992 5.6042  0.4980  5.6564  0.6249  5.5132  0.8242  23.739  1.3162 23.403  1.7609 0.3365116      2.198482  
1 1 1 11 28 6  o 61.927  0.6944 38.283  0.8265  37.899  1.0322  38.969  1.3799  61.513  0.8390 62.340  1.1067 -0.8260994     1.388789  
1 1 1 11 28 7  o 50.362  0.7196 25.502  0.7004  25.726  0.8855  25.129  1.1448  50.674  0.8737 50.050  1.1436 0.6244125      1.439209  
1 1 1 11 28 8  o 37.540  0.8006 14.001  0.5823  13.597  0.7325  14.694  0.9600  36.827  0.9945 38.254  1.2548 -1.426704      1.601124  
1 1 1 11 28 9  o 11.959  1.9834 1.4300  0.4585  1.1045  0.5770  1.9873  0.7551  10.225  2.7581 13.694  2.8512 -3.468922      3.966884  
1 1 1 11 28 10 o 29.762  0.9387 8.9252  0.5413  8.9835  0.6864  8.8295  0.8801  29.911  1.1474 29.613  1.4860 0.2981567      1.877450  
1 1 1 11 28 11 f 62.080  0.8865 40.721  0.9627  43.142  1.1364  34.567  1.8120  65.600  0.8662 58.559  1.5471 7.041092       1.773092  
1 1 1 11 28 12 o 13.642  1.8180 1.9364  0.4703  1.9251  0.5945  1.9553  0.7687  13.758  2.1605 13.525  2.9245 0.2336044      3.636028  
1 1 1 11 28 13 o 36.517  0.8410 13.452  0.5934  13.576  0.7501  13.243  0.9700  36.770  1.0199 36.263  1.3375 0.5074272      1.681988  
1 1 1 11 28 14 o 29.339  0.9661 8.5079  0.5476  8.0587  0.6827  9.3187  0.9171  28.300  1.2061 30.378  1.5094 -2.078844      1.932138  
1 1 1 11 28 15 o 63.452  0.7215 40.540  0.8871  40.808  1.1256  40.101  1.4414  63.767  0.8826 63.137  1.1415 0.6303177      1.442901  
1 1 1 11 28 16 f 15.275  1.7195 2.2678  0.4821  1.2539  0.6077  3.9891  0.7918  10.781  2.7956 19.769  2.0028 -8.987641      3.438962  
1 1 1 11 28 17 o 37.001  0.8414 13.759  0.6036  13.595  0.7631  14.031  0.9867  36.748  1.0383 37.254  1.3243 -0.5064240     1.682818  
1 1 1 11 28 18 f 26.586  1.3402 7.2034  0.6773  7.0820  0.8342  7.4382  1.1601  26.365  1.5819 26.806  2.1639 -0.4402809     2.680453  
1 1 1 11 28 19 f 43.827  1.0212 19.356  0.8377  19.037  1.0155  20.034  1.4818  43.392  1.1701 44.261  1.6739 -0.8688393     2.042372  
1 1 1 11 28 20 o 9.7484  2.2264 0.9905  0.4828  0.8503  0.6112  1.2231  0.7872  8.9728  2.9475 10.524  3.3377 -1.551150      4.452865  
1 1 1 11 28 21 o 25.752  1.1038 6.6634  0.5547  6.2608  0.7021  7.3323  0.9050  24.787  1.4162 26.718  1.6936 -1.930407      2.207657  
1 1 1 11 28 22 o 16.241  1.7068 2.9336  0.5135  3.3263  0.6675  2.3643  0.8037  17.916  1.8628 14.567  2.8605 3.349370       3.413584  
1 1 1 11 28 23 o 16.339  1.7858 2.8853  0.5827  3.1032  0.8411  2.6840  0.8082  16.954  2.4804 15.725  2.5697 1.229201       3.571518  
1 1 1 11 28 24 o 13.280  2.2462 2.1082  0.5903  1.8968  0.8351  2.3192  0.8345  12.523  3.2912 14.036  3.0577 -1.512912      4.492346  
1 1 1 11 28 25 o 6.9520  2.0221 0.1678  0.5021  0.6802  0.6473  -0.6063 0.7956  8.1439  3.0080 5.7601  2.7032 2.383813       4.044223  
1 1 1 11 28 26 o 6.9876  2.1030 0.1547  0.5082  -0.1084 0.6460  0.5822  0.8234  5.8985  2.6436 8.0767  3.2713 -2.178297      4.205956  
1 1 1 11 28 27 o 7.3309  2.2514 0.1849  0.6282  0.5053  0.7885  -0.3718 1.0394  7.7857  3.1844 6.8760  3.1836 0.9097242      4.502845  
1 1 1 11 28 28 o 9.7569  2.5229 1.3045  0.6946  1.6648  0.8131  0.3313  1.3365  11.195  3.3629 8.3192  3.7619 2.875343       5.045900  
1 1 1 11 28 29 o 9.3609  2.4295 0.9404  0.5619  0.5744  0.6696  1.8116  1.0331  7.5275  2.9877 11.194  3.8320 -3.666786      4.859027  
1 1 1 11 28 30 o 7.7814  2.1222 0.6847  0.5176  1.0818  0.6457  -0.0289 0.8657  9.0454  3.0295 6.5175  2.9726 2.527907       4.244337  
1 1 1 11 28 31 o 7.7019  2.1299 0.6772  0.5332  1.1270  0.6700  -0.0998 0.8807  9.0531  3.0859 6.3507  2.9366 2.702472       4.259845  
1 1 1 11 29 0  o 93.656  1.0624 87.888  1.9894  87.888  1.9894  87.888  1.9894  93.656  1.0624 93.656  1.0624 0.000000       0.000000  
1 1 1 11 29 1  o 45.824  0.9025 20.866  0.8222  23.323  1.2477  18.979  1.0932  48.180  1.2948 43.467  1.2575 4.712452       1.804947  
1 1 1 11 29 2  o 54.685  0.8397 29.969  0.9169  30.970  1.3433  29.096  1.2547  55.534  1.2094 53.836  1.1653 1.698727       1.679450  
1 1 1 11 29 3  o 8.2530  2.2649 0.4639  0.5306  0.4202  0.8180  0.4957  0.6972  8.3557  3.3067 8.1502  3.0960 0.2055273      4.529820  
1 1 1 11 29 4  o 30.305  0.9772 9.1764  0.5878  8.7741  0.7779  9.7118  0.8974  29.544  1.3166 31.066  1.4444 -1.522171      1.954378  
1 1 1 11 29 5  o 27.048  0.9814 7.0125  0.5129  6.1124  0.6335  8.7251  0.8738  24.660  1.2844 29.437  1.4842 -4.777185      1.962808  
1 1 1 11 29 6  o 13.432  1.8485 2.0220  0.4612  2.3942  0.5838  1.4039  0.7523  15.383  1.8976 11.480  3.1727 3.902973       3.696921  
1 1 1 11 29 7  o 43.586  0.7518 18.912  0.6339  18.462  0.7963  19.691  1.0474  42.904  0.9280 44.268  1.1830 -1.364128      1.503538  
1 1 1 11 29 8  o 18.124  1.3805 3.3292  0.4879  3.3267  0.6243  3.3332  0.7819  18.143  1.7206 18.105  2.1593 0.3731537E-01  2.760970  
1 1 1 11 29 9  o 41.036  0.8191 16.878  0.6701  16.367  0.9063  17.495  0.9953  40.359  1.1228 41.713  1.1930 -1.353485      1.638280  
1 1 1 11 29 10 f 26.998  0.9976 7.3257  0.5219  7.2587  0.6596  7.4379  0.8536  26.860  1.2278 27.136  1.5727 -0.2763042     1.995242  
1 1 1 11 29 11 o 39.925  0.7975 15.973  0.6144  15.822  0.7716  16.234  1.0156  39.696  0.9719 40.153  1.2647 -0.4569931     1.594954  
1 1 1 11 29 12 f 19.840  1.2593 3.9212  0.4836  3.7214  0.6050  4.2749  0.8050  19.183  1.5768 20.497  1.9638 -1.314093      2.518524  
1 1 1 11 29 13 o 44.699  0.7631 19.870  0.6566  19.292  0.8182  20.917  1.1006  43.828  0.9335 45.571  1.2075 -1.742443      1.526271  
1 1 1 11 29 14 o 35.696  0.8467 12.912  0.5855  13.119  0.7445  12.577  0.9481  36.111  1.0308 35.282  1.3436 0.8290253      1.693431  
1 1 1 11 29 15 o 12.072  2.0237 1.5792  0.4706  1.5298  0.5962  1.6609  0.7665  11.888  2.5801 12.257  3.1185 -0.3689289     4.047452  
1 1 1 11 29 16 o 10.428  2.4704 1.0551  0.5817  0.8021  0.7101  1.5712  1.0144  8.9984  3.1678 11.858  3.7918 -2.859515      4.940883  
1 1 1 11 29 17 o 41.552  1.0364 17.141  0.7981  16.465  0.9544  18.712  1.4556  40.348  1.1827 42.755  1.7023 -2.407078      2.072820  
1 1 1 11 29 18 o 7.0583  2.1262 -0.1076 0.5927  0.5576  0.7298  -1.3970 1.0160  8.2086  3.1531 5.9080  2.8530 2.300571       4.252316  
1 1 1 11 29 19 o 7.2375  2.0342 0.2733  0.4780  0.6792  0.6134  -0.3538 0.7625  8.2978  2.9420 6.1772  2.8101 2.120567       4.068373  
1 1 1 11 29 20 o 21.155  1.2666 4.6296  0.5196  4.6528  0.6605  4.5919  0.8417  21.310  1.5497 21.001  2.0039 0.3090382      2.533217  
1 1 1 11 29 21 o 13.505  1.9455 2.0438  0.5042  2.1149  0.6468  1.9337  0.8051  14.095  2.2943 12.914  3.1427 1.181299       3.891026  
1 1 1 11 29 22 o 26.125  1.1731 7.0307  0.6096  6.2363  0.8157  8.0355  0.9174  24.467  1.6670 27.784  1.6510 -3.316608      2.346218  
1 1 1 11 29 23 o 9.2803  2.3243 0.9222  0.5686  0.4378  0.8115  1.3896  0.7971  7.8326  3.2214 10.728  3.3515 -2.895379      4.648698  
1 1 1 11 29 24 o 10.691  2.2334 1.3552  0.5003  1.2170  0.6383  1.5755  0.8058  10.103  2.9663 11.278  3.3397 -1.174477      4.466848  
1 1 1 11 29 25 o 5.6940  1.9186 -0.9100 0.5309  -1.3023 0.6345  0.0054  0.9692  4.1367  2.0491 7.2512  3.2443 -3.114475      3.837225  
1 1 1 11 29 26 o 8.6183  2.5545 0.6545  0.6684  0.5879  0.7729  0.8520  1.3316  7.9048  3.1827 9.3317  3.9965 -1.426863      5.108999  
1 1 1 11 29 27 o 6.0806  2.0074 -0.3728 0.6030  -0.0849 0.7635  -0.8500 0.9830  6.2372  2.8305 5.9240  2.8473 0.3132806      4.014860  
1 1 1 11 29 28 o 7.9803  2.1436 0.7086  0.5160  1.0899  0.6495  0.0561  0.8496  9.2264  3.0384 6.7342  3.0246 2.492276       4.287200  
1 1 1 11 29 29 o 10.168  2.3038 1.4679  0.5330  1.5710  0.6602  1.2750  0.9032  10.924  2.9519 9.4110  3.5377 1.513230       4.607499  
1 1 1 11 29 30 o 7.8000  2.0341 0.6622  0.5310  1.3864  0.6619  -0.6463 0.8897  9.9827  3.0413 5.6172  2.7020 4.365551       4.068188  
1 1 1 11 30 0  o 51.053  1.6217 26.273  1.6522  26.273  1.6522  26.273  1.6522  51.053  1.6217 51.053  1.6217 0.000000       0.000000  
1 1 1 11 30 1  f 22.163  1.9306 5.0662  0.8497  5.8049  1.2112  4.3503  1.1923  23.799  2.5446 20.527  2.9042 3.271612       3.861278  
1 1 1 11 30 2  o 30.315  1.0970 9.2639  0.6616  10.606  0.9568  8.0340  0.9159  32.430  1.4752 28.200  1.6239 4.229992       2.193933  
1 1 1 11 30 3  o 13.019  1.8835 1.7993  0.4819  1.2648  0.6783  2.3437  0.6846  10.882  3.0150 15.157  2.2584 -4.275743      3.767034  
1 1 1 11 30 4  o 22.656  1.1341 5.2048  0.5093  6.0752  0.7271  4.3666  0.7136  24.539  1.4815 20.773  1.7176 3.766523       2.268264  
1 1 1 11 30 5  o 9.9975  2.1312 0.9847  0.4500  0.7806  0.5624  1.3481  0.7504  8.7754  2.8249 11.219  3.1917 -2.444061      4.262312  
1 1 1 11 30 6  o 30.248  0.9204 9.1781  0.5362  9.0775  0.6714  9.3554  0.8909  30.049  1.1173 30.447  1.4630 -0.3987503     1.840842  
1 1 1 11 30 7  o 24.233  1.0636 5.9963  0.4982  6.2030  0.6347  5.6645  0.8040  24.817  1.2789 23.650  1.6998 1.166563       2.127208  
1 1 1 11 30 8  f 28.405  0.9384 8.0546  0.5181  7.8115  0.6547  8.4618  0.8474  27.861  1.1750 28.948  1.4636 -1.086649      1.876900  
1 1 1 11 30 9  o 28.957  0.9367 8.5514  0.5264  8.8844  0.6757  8.0372  0.8397  29.714  1.1369 28.200  1.4888 1.514418       1.873301  
1 1 1 11 30 10 o 19.004  1.3009 3.6163  0.4828  3.4159  0.6124  3.9455  0.7848  18.349  1.6689 19.659  1.9961 -1.310295      2.601832  
1 1 1 11 30 11 o 33.251  0.8669 10.935  0.5614  10.249  0.7077  12.101  0.9221  31.897  1.1094 34.604  1.3324 -2.706850      1.733771  
1 1 1 11 30 12 o 20.922  1.2185 4.5354  0.4916  4.7602  0.6276  4.1785  0.7909  21.664  1.4486 20.180  1.9597 1.484259       2.437006  
1 1 1 11 30 13 o 11.945  2.0171 1.5691  0.4659  1.5742  0.5923  1.5607  0.7546  12.048  2.5378 11.842  3.1360 0.2061672      4.034188  
1 1 1 11 30 14 o 13.464  2.3292 1.7740  0.5940  1.2670  0.7086  2.9720  1.0892  10.705  3.1198 16.222  3.4595 -5.516571      4.658422  
1 1 1 11 30 15 o 13.616  2.2233 1.7592  0.5781  1.0897  0.6923  3.3000  1.0503  9.9927  3.1240 17.239  3.1644 -7.246805      4.446613  
1 1 1 11 30 16 o 25.738  1.3816 6.9687  0.6553  7.1712  0.7944  6.5375  1.1593  26.511  1.4983 24.966  2.3217 1.544840       2.763181  
1 1 1 11 30 17 o 15.039  2.1035 2.5779  0.5347  2.6667  0.6174  2.3114  1.0694  16.048  1.9236 14.031  3.7414 2.017732       4.206915  
1 1 1 11 30 18 o 9.0911  2.1849 0.8834  0.4733  0.9788  0.6039  0.7314  0.7620  9.4214  2.9121 8.7609  3.2581 0.6604109      4.369825  
1 1 1 11 30 19 o 18.462  1.4144 3.4465  0.5116  2.9475  0.6487  4.2679  0.8322  16.787  1.9320 20.137  2.0664 -3.349792      2.828878  
1 1 1 11 30 20 o 9.3188  2.2292 0.9634  0.4837  0.8784  0.6146  1.1018  0.7839  8.8608  2.9556 9.7768  3.3378 -0.9159622     4.458305  
1 1 1 11 30 21 o 17.366  1.5140 3.1142  0.5160  2.5728  0.6593  3.9702  0.8290  15.498  2.1271 19.235  2.1550 -3.737045      3.027982  
1 1 1 11 30 22 o 8.0294  2.2552 0.5283  0.5584  0.1600  0.8003  0.8776  0.7794  7.1119  3.0732 8.9469  3.3014 -1.834953      4.510428  
1 1 1 11 30 23 o 11.184  2.3367 1.5309  0.5354  1.4560  0.6509  1.6876  0.9414  10.991  2.9134 11.377  3.6542 -0.3863401     4.673438  
1 1 1 11 30 24 o 8.0744  2.4430 0.4495  0.6604  0.4895  0.7840  0.3517  1.2253  7.7260  3.1702 8.4229  3.7178 -0.6968484     4.885927  
1 1 1 11 30 25 o 10.684  2.5517 1.6328  0.6675  1.8483  0.7839  1.0646  1.2729  11.943  3.2117 9.4238  3.9661 2.519421       5.103392  
1 1 1 11 30 26 o 14.483  2.1732 2.3487  0.5697  1.8522  0.6731  3.6024  1.0697  12.276  2.8023 16.690  3.3223 -4.414164      4.346319  
1 1 1 11 30 27 o 7.7600  2.1428 0.2899  0.5191  -0.3882 0.6447  1.5401  0.8754  5.1869  2.4341 10.333  3.5273 -5.146195      4.285623  
1 1 1 11 30 28 o 8.0379  2.0459 0.7106  0.5285  1.4301  0.6643  -0.5292 0.8721  10.300  3.0270 5.7757  2.7531 4.524410       4.091724  
1 1 1 11 31 0  o 21.329  1.7350 4.6712  0.7306  4.6712  0.7306  4.6712  0.7306  21.329  1.7350 21.329  1.7350 0.000000       0.000000  
1 1 1 11 31 1  o 51.406  0.8054 26.577  0.8117  26.514  1.0486  26.673  1.2821  51.361  1.0209 51.451  1.2459 -0.9024429E-01 1.610712  
1 1 1 11 31 2  o 24.060  1.3098 5.9133  0.6269  6.2426  0.8604  5.5405  0.9155  24.802  1.7345 23.318  1.9631 1.484079       2.619544  
1 1 1 11 31 3  o 25.444  1.2483 6.5479  0.6339  6.0531  0.8655  7.1202  0.9309  24.410  1.7729 26.478  1.7578 -2.067921      2.496639  
1 1 1 11 31 4  o 19.705  1.5823 3.9856  0.6216  3.9953  0.8465  3.9743  0.9156  19.752  2.1427 19.659  2.3288 0.9359932E-01  3.164564  
1 1 1 11 31 5  o 35.625  1.0220 12.790  0.7266  12.146  0.9880  13.548  1.0723  34.658  1.4253 36.593  1.4651 -1.935043      2.044044  
1 1 1 11 31 6  o 18.190  1.9329 3.8635  0.5766  4.3128  0.6838  2.7584  1.0725  20.601  1.6596 15.778  3.4914 4.822669       3.865790  
1 1 1 11 31 7  o 11.696  1.9641 1.3725  0.4940  0.6271  0.6544  2.3601  0.7533  8.3256  3.0299 15.066  2.5001 -6.740336      3.928240  
1 1 1 11 31 8  o 16.972  1.5160 2.9774  0.5111  3.0221  0.6876  2.9223  0.7640  17.147  2.0050 16.796  2.2743 0.3505516      3.031924  
1 1 1 11 31 9  o 12.798  2.0294 1.7986  0.5041  1.7932  0.6722  1.8054  0.7621  12.826  2.7048 12.769  3.0263 0.5680275E-01  4.058889  
1 1 1 11 31 10 o 10.084  2.4186 1.0886  0.5698  1.2273  0.6802  0.7622  1.0433  10.553  3.0507 9.6153  3.7538 0.9378595      4.837119  
1 1 1 11 31 11 o 23.728  1.5132 6.0827  0.6430  6.4510  0.7715  5.2450  1.1635  25.160  1.5332 22.295  2.6093 2.864887       3.026373  
1 1 1 11 31 12 o 22.046  1.5702 5.1796  0.6294  5.3673  0.7575  4.7609  1.1314  22.903  1.6536 21.188  2.6698 1.714991       3.140401  
1 1 1 11 31 13 o 9.0016  2.2136 0.7772  0.5640  1.3278  0.6846  -0.3859 0.9950  10.899  3.0319 7.1046  3.2261 3.794037       4.427217  
1 1 1 11 31 14 o 29.760  1.2504 8.9952  0.6899  8.7938  0.8289  9.4494  1.2448  29.380  1.4106 30.140  2.0650 -0.7598286     2.500804  
1 1 1 11 31 15 o 23.079  1.5639 5.8045  0.6556  6.1857  0.7961  5.0012  1.1558  24.552  1.6213 21.607  2.6747 2.944996       3.127712  
1 1 1 11 31 16 o 15.493  1.7174 2.7148  0.4846  3.0805  0.6177  2.1293  0.7816  17.249  1.7906 13.737  2.9312 3.512207       3.434860  
1 1 1 11 31 17 o 12.585  2.0037 1.7491  0.4845  1.5056  0.6182  2.1365  0.7798  11.518  2.7233 13.653  2.9399 -2.134836      4.007423  
1 1 1 11 31 18 o 15.061  1.8368 2.6725  0.5023  3.0462  0.6347  2.0463  0.8216  17.009  1.8658 13.114  3.1644 3.895077       3.673520  
1 1 1 11 31 19 o 12.008  2.1247 1.6767  0.4978  1.5914  0.6299  1.8187  0.8124  11.746  2.7306 12.270  3.2560 -0.5241747     4.249393  
1 1 1 11 31 20 o 11.122  2.1795 1.4739  0.4931  1.4411  0.6295  1.5260  0.7933  11.078  2.8306 11.167  3.3149 -0.8987808E-01 4.359038  
1 1 1 11 31 21 o 8.7115  2.2461 0.6985  0.5697  1.4791  0.8147  -0.0485 0.7970  10.823  3.3899 6.5997  2.9477 4.223610       4.492214  
1 1 1 11 31 22 o 14.499  2.6927 2.6977  0.7662  2.4258  0.9537  3.1929  1.2870  13.805  3.4581 15.193  4.1285 -1.387322      5.385438  
1 1 1 11 31 23 o 18.482  2.0858 3.5503  0.6983  2.6945  0.8163  5.8847  1.3482  14.960  2.8314 22.004  3.0635 -7.044767      4.171515  
1 1 1 11 31 24 o 7.6410  2.2185 0.5344  0.5632  0.8201  0.7055  0.0322  0.9353  8.3183  3.1267 6.9637  3.1481 1.354591       4.436975  
1 1 1 11 31 25 o 19.280  1.4863 4.0858  0.5538  3.8692  0.6931  4.4684  0.9212  18.826  1.8408 19.734  2.3340 -0.9079475     2.972514  
1 1 1 11 31 26 o 6.0310  1.8854 -0.1651 0.5163  0.5425  0.6504  -1.3716 0.8492  7.2127  2.9131 4.8492  2.3944 2.363461       3.770888  
1 1 1 11 31 27 o 7.4480  2.1723 0.3265  0.5291  -0.2197 0.6525  1.3758  0.9044  5.4105  2.5117 9.4856  3.5450 -4.075107      4.344644  
1 1 1 11 32 0  o 25.410  1.5063 6.5796  0.7599  6.5796  0.7599  6.5796  0.7599  25.410  1.5063 25.410  1.5063 0.000000       0.000000  
1 1 1 11 32 1  o 12.211  1.9939 1.6381  0.4775  1.6793  0.6811  1.5983  0.6696  12.366  2.8160 12.057  2.8235 0.3084450      3.987720  
1 1 1 11 32 2  o 30.422  0.9370 9.3893  0.5692  9.9882  0.8053  8.7913  0.8047  31.406  1.2821 29.439  1.3668 1.966864       1.873965  
1 1 1 11 32 3  o 21.260  1.2011 4.6227  0.5105  4.5114  0.7243  4.7325  0.7197  20.998  1.7248 21.521  1.6722 -0.5229816     2.402281  
1 1 1 11 32 4  o 16.897  1.7456 3.0900  0.5507  3.2963  0.7042  2.7652  0.8837  17.884  1.9689 15.910  2.8832 1.974479       3.491293  
1 1 1 11 32 5  o 11.121  2.3503 1.3784  0.5725  1.6471  0.7887  1.0792  0.8323  12.124  3.2041 10.118  3.4394 2.005354       4.700559  
1 1 1 11 32 6  o 23.353  1.5425 5.6301  0.6954  5.5337  0.8736  5.7969  1.1490  23.192  1.8834 23.514  2.4433 -0.3216476     3.084947  
1 1 1 11 32 7  o 23.225  1.5019 5.8322  0.6148  6.1472  0.7292  5.0586  1.1429  24.570  1.4840 21.880  2.6117 2.689974       3.003893  
1 1 1 11 32 8  o 7.2277  2.2030 0.0985  0.5410  0.1977  0.6386  -0.1538 1.0184  6.8632  2.8439 7.5923  3.3653 -0.7290988     4.406040  
1 1 1 11 32 9  o 18.165  1.8694 3.6810  0.5833  3.8773  0.6957  3.2162  1.0706  19.413  1.7917 16.916  3.2816 2.497480       3.738843  
1 1 1 11 32 10 o 32.732  1.1616 10.275  0.6883  9.4105  0.8022  12.690  1.3404  30.432  1.3180 35.032  1.9131 -4.600292      2.323177  
1 1 1 11 32 11 o 6.5478  2.8159 0.0412  0.6659  0.0412  0.6659  ?       ?       6.5478  2.8159 ?       ?      ?              ?         
1 1 1 11 32 12 o 14.797  2.0465 2.2407  0.5146  2.0761  0.5874  2.7841  1.0674  14.103  2.0826 15.492  3.5235 -1.388412      4.092970  
1 1 1 11 32 13 o 11.005  2.0415 1.4489  0.4710  1.7910  0.5952  0.8754  0.7706  12.804  2.4126 9.2064  3.2940 3.597550       4.082974  
1 1 1 11 32 14 f 17.109  1.5014 3.1483  0.4892  3.3011  0.6162  2.8876  0.8047  17.836  1.7274 16.381  2.4561 1.455370       3.002700  
1 1 1 11 32 15 o 12.116  2.0127 1.7116  0.4681  1.7731  0.5880  1.6051  0.7735  12.625  2.4149 11.607  3.2206 1.017324       4.025373  
1 1 1 11 32 16 o 11.407  1.9639 1.6087  0.4743  2.0803  0.6040  0.8499  0.7661  13.918  2.1697 8.8957  3.2742 5.021997       3.927884  
1 1 1 11 32 17 o 6.7380  2.0122 0.0609  0.4693  -0.2722 0.6020  0.5767  0.7492  5.4360  2.4793 8.0399  3.1699 -2.603952      4.024338  
1 1 1 11 32 18 o 18.094  1.4605 3.4959  0.5112  3.4255  0.6444  3.6154  0.8396  18.008  1.7893 18.181  2.3089 -0.1729145     2.921063  
1 1 1 11 32 19 o 18.551  1.8568 4.1954  0.5900  4.7455  0.7257  3.1232  1.0132  21.191  1.7123 15.910  3.2954 5.281332       3.713673  
1 1 1 11 32 20 o 9.1920  2.7195 0.7605  0.8419  0.3873  1.1392  1.2095  1.2496  8.3211  3.6316 10.063  4.0489 -1.741845      5.438927  
1 1 1 11 32 21 o 14.654  2.9311 3.1092  0.8954  2.9689  1.2181  3.2741  1.3205  14.389  4.0579 14.920  4.2306 -0.5314827     5.862114  
1 1 1 11 32 22 o 8.6749  2.3589 0.9189  0.5719  1.0089  0.7029  0.7426  0.9839  8.9352  3.1511 8.4145  3.5111 0.5207176      4.717727  
1 1 1 11 32 23 o 7.9752  2.1607 0.7198  0.5030  0.9676  0.6342  0.2998  0.8258  8.7908  3.0024 7.1596  3.1081 1.631225       4.321443  
1 1 1 11 32 24 o 6.4593  2.0164 0.1558  0.5146  0.3499  0.6481  -0.1755 0.8468  6.6936  2.8241 6.2250  2.8789 0.4685349      4.032780  
1 1 1 11 32 25 o 5.2644  1.7903 -0.6672 0.5202  -0.8439 0.6478  -0.3462 0.8731  4.5357  2.2103 5.9932  2.8169 -1.457557      3.580513  
1 1 1 11 33 0  o 48.547  1.0759 23.726  1.0434  23.726  1.0434  23.726  1.0434  48.547  1.0759 48.547  1.0759 0.000000       0.000000  
1 1 1 11 33 1  o 34.674  0.8700 12.173  0.6023  11.248  0.8369  13.166  0.8676  33.299  1.2567 36.048  1.2034 -2.748703      1.739910  
1 1 1 11 33 2  o 21.216  1.2383 4.6393  0.5222  5.2556  0.7431  4.0379  0.7341  22.647  1.6405 19.784  1.8553 2.862642       2.476601  
1 1 1 11 33 3  o 33.312  0.8735 11.254  0.5819  11.243  0.8293  11.264  0.8166  33.293  1.2455 33.332  1.2250 -0.3884125E-01 1.746925  
1 1 1 11 33 4  o 19.693  1.2803 3.9958  0.5039  3.7953  0.7058  4.2042  0.7197  19.180  1.8399 20.206  1.7808 -1.026327      2.560553  
1 1 1 11 33 5  o 9.2214  2.0821 0.8605  0.4608  0.4049  0.6377  1.3583  0.6666  7.4352  2.9268 11.008  2.9622 -3.572361      4.164251  
1 1 1 11 33 6  o 7.2865  2.0772 0.3309  0.4664  0.3397  0.6616  0.3223  0.6578  7.3190  2.9455 7.2539  2.9297 0.6507921E-01  4.154439  
1 1 1 11 33 7  o 16.300  1.6651 3.1718  0.4646  4.0034  0.5926  1.8465  0.7482  19.789  1.4974 12.811  2.9745 6.978151       3.330181  
1 1 1 11 33 8  o 20.737  1.2000 4.4438  0.4789  4.4876  0.6030  4.3690  0.7882  20.961  1.4384 20.514  1.9212 0.4468822      2.399981  
1 1 1 11 33 9  o 15.891  1.6344 2.8347  0.4685  3.1678  0.5901  2.2668  0.7704  17.526  1.6834 14.256  2.8021 3.270365       3.268891  
1 1 1 11 33 10 o 11.087  1.9544 1.4685  0.4611  1.8891  0.5855  0.7816  0.7483  13.361  2.1913 8.8138  3.2367 4.546849       3.908719  
1 1 1 11 33 11 o 22.796  1.1430 5.3160  0.5056  5.1196  0.6368  5.6509  0.8315  22.320  1.4265 23.272  1.7864 -0.9521065     2.286065  
1 1 1 11 33 12 o 8.6534  2.1659 0.8052  0.4605  0.8026  0.5847  0.8095  0.7473  8.5338  2.8827 8.7731  3.2333 -0.2393322     4.331735  
1 1 1 11 33 13 o 16.868  1.4921 2.9369  0.4884  2.6245  0.6090  3.5002  0.8177  15.744  1.9342 17.992  2.2725 -2.248552      2.984148  
1 1 1 11 33 14 o 10.624  2.0733 1.1717  0.4662  0.6674  0.5831  2.0658  0.7764  7.9894  2.8646 13.259  2.9980 -5.269294      4.146565  
1 1 1 11 33 15 o 13.492  1.9289 2.0013  0.4909  1.6638  0.6160  2.5887  0.8126  12.028  2.6328 14.957  2.8198 -2.929451      3.857821  
1 1 1 11 33 16 o 22.108  1.5097 4.5318  0.5787  3.8417  0.6528  7.0653  1.2509  19.076  1.7111 25.140  2.4878 -6.064344      3.019475  
1 1 1 11 33 17 o 9.8057  2.3748 1.1646  0.5436  1.1555  0.6662  1.1828  0.9401  9.7649  3.0668 9.8465  3.6268 -0.8168316E-01 4.749643  
1 1 1 11 33 18 o 7.7974  2.3302 0.4262  0.6272  0.6750  0.7507  -0.1489 1.1413  8.1415  3.1830 7.4532  3.4041 0.6882668      4.660401  
1 1 1 11 33 19 o 8.6518  2.6349 0.6046  0.8537  1.1414  1.1885  0.0326  1.2269  9.5631  3.9101 7.7405  3.5329 1.822560       5.269760  
1 1 1 11 33 20 o 8.6602  2.4497 0.8114  0.6775  1.3385  0.9392  0.2393  0.9784  9.8962  3.6269 7.4243  3.2938 2.471905       4.899336  
1 1 1 11 33 21 o 10.086  2.3010 1.2855  0.5134  1.0650  0.6434  1.6719  0.8518  9.1515  3.0240 11.021  3.4690 -1.869324      4.601965  
1 1 1 11 33 22 o 7.4039  2.1775 0.5387  0.5204  0.5277  0.6526  0.5580  0.8625  7.1898  2.9122 7.6179  3.2380 -0.4280510     4.354936  
1 1 1 11 33 23 o 14.425  2.0159 2.6153  0.5459  2.5351  0.6783  2.7626  0.9196  14.710  2.3056 14.141  3.3074 0.5699177      4.031722  
1 1 1 11 33 24 o 8.2793  2.2571 0.9642  0.5312  1.0526  0.6636  0.8067  0.8863  8.6478  3.0605 7.9109  3.3184 0.7369175      4.514207  
1 1 1 11 34 0  f 28.127  1.4121 8.0617  0.7901  8.0617  0.7901  8.0617  0.7901  28.127  1.4121 28.127  1.4121 0.000000       0.000000  
1 1 1 11 34 1  o 16.967  1.4628 3.0222  0.4963  2.9349  0.6985  3.1113  0.7051  16.711  2.0901 17.222  2.0472 -0.5118065     2.925649  
1 1 1 11 34 2  o 19.649  1.3082 4.0176  0.5141  3.9653  0.7267  4.0699  0.7273  19.516  1.8619 19.782  1.8383 -0.2655621     2.616475  
1 1 1 11 34 3  o 28.924  0.9841 8.5676  0.5682  9.2280  0.8083  7.9224  0.7989  30.048  1.3450 27.799  1.4368 2.249008       1.968120  
1 1 1 11 34 4  o 30.021  0.9521 9.2204  0.5716  9.3239  0.8060  9.1156  0.8107  30.197  1.3346 29.846  1.3582 0.3509922      1.904167  
1 1 1 11 34 5  o 9.9091  2.1548 1.1266  0.4725  1.2776  0.6567  0.9645  0.6803  10.519  2.9837 9.2997  3.1096 1.218817       4.309538  
1 1 1 11 34 6  f 7.1476  1.9362 0.0805  0.4666  -0.7809 0.6477  1.0093  0.6726  4.8640  2.3314 9.4311  3.0919 -4.567133      3.872332  
1 1 1 11 34 7  o 5.8259  1.8771 -0.3228 0.4935  -0.0437 0.6587  -0.6799 0.7451  6.1934  2.7308 5.4584  2.5762 0.7349982      3.754229  
1 1 1 11 34 8  o 6.9699  1.9523 -0.1043 0.4470  -0.7244 0.5553  1.0364  0.7532  4.4330  2.1330 9.5068  3.2705 -5.073826      3.904582  
1 1 1 11 34 9  o 20.766  1.2595 4.5461  0.5005  4.5965  0.6264  4.4571  0.8321  21.076  1.4861 20.456  2.0339 0.6200695      2.518991  
1 1 1 11 34 10 o 15.463  1.6235 2.4929  0.4841  2.2449  0.5984  2.9626  0.8235  14.506  2.0627 16.420  2.5077 -1.913997      3.247073  
1 1 1 11 34 11 o 5.4382  1.7579 -0.3796 0.4511  0.0449  0.5723  -1.0764 0.7332  5.9927  2.5942 4.8838  2.3729 1.108877       3.515775  
1 1 1 11 34 12 o 8.0783  2.0827 0.6819  0.4655  0.9816  0.5856  0.1673  0.7672  9.1656  2.8744 6.9910  3.0148 2.174582       4.165490  
1 1 1 11 34 13 o 17.820  1.4904 3.3824  0.5247  3.0522  0.6803  3.8671  0.8243  16.823  2.0218 18.817  2.1902 -1.994463      2.980769  
1 1 1 11 34 14 o 10.311  2.5322 1.0872  0.5647  0.7879  0.6455  2.0630  1.1656  8.3937  3.0136 12.228  4.0702 -3.834373      5.064452  
1 1 1 11 34 15 o 22.123  1.7395 5.5061  0.6838  5.5546  0.8086  5.3846  1.2810  22.869  1.7680 21.377  2.9962 1.492041       3.478985  
1 1 1 11 34 16 o 8.2037  2.3109 0.6463  0.6277  1.1000  0.7431  -0.4843 1.1731  9.3955  3.2469 7.0119  3.2893 2.383569       4.621867  
1 1 1 11 34 17 o 8.2426  2.4342 0.3859  0.5849  0.0223  0.6687  1.5704  1.2067  6.1204  2.7182 10.365  4.0390 -4.244393      4.868484  
1 1 1 11 34 18 o 7.3185  2.0995 0.0779  0.5679  -0.9678 0.7908  1.1913  0.8160  5.1054  2.4755 9.5316  3.3917 -4.426122      4.199020  
1 1 1 11 34 19 o 9.4723  2.4168 1.2121  0.5877  1.2528  0.8324  1.1717  0.8300  9.5960  3.4246 9.3485  3.4112 0.2474890      4.833650  
1 1 1 11 34 20 o 11.974  1.9737 2.0916  0.5343  2.8792  0.6717  0.7353  0.8815  15.915  2.1104 8.0336  3.3359 7.881287       3.947408  
1 1 1 11 34 21 o 18.503  1.5666 3.8040  0.5594  3.3594  0.6915  4.6459  0.9516  17.234  2.0063 19.771  2.4066 -2.536903      3.133215  
1 1 1 11 34 22 o 15.242  1.9517 3.0240  0.5474  3.1325  0.6836  2.8302  0.9137  16.429  2.0805 14.056  3.3027 2.372869       3.903312  
1 1 1 11 35 0  o 19.326  1.9221 3.9493  0.7296  3.9493  0.7296  3.9493  0.7296  19.326  1.9221 19.326  1.9221 0.000000       0.000000  
1 1 1 11 35 1  o 27.268  1.0258 7.6714  0.5577  6.8766  0.7741  8.5289  0.8040  25.770  1.5020 28.766  1.3975 -2.995783      2.051633  
1 1 1 11 35 2  o 7.2733  1.9460 0.1086  0.4808  -0.8792 0.6805  1.0928  0.6793  4.8711  2.3480 9.6756  3.1038 -4.804471      3.891904  
1 1 1 11 35 3  o 23.939  1.1439 5.9629  0.5469  5.5569  0.7640  6.3898  0.7833  23.081  1.6551 24.796  1.5795 -1.715017      2.287856  
1 1 1 11 35 4  o 28.305  1.0142 8.2703  0.5717  9.2849  0.8207  7.3142  0.7968  30.032  1.3664 26.577  1.4990 3.454111       2.028312  
1 1 1 11 35 5  f 20.772  1.2764 4.5539  0.5275  5.0431  0.7444  4.0602  0.7478  21.957  1.6951 19.586  1.9089 2.370800       2.552883  
1 1 1 11 35 6  o 10.740  2.1719 1.3844  0.4965  1.6169  0.6907  1.1360  0.7141  11.684  2.9529 9.7962  3.1858 1.887622       4.343845  
1 1 1 11 35 7  o 22.793  1.2915 5.5276  0.5798  5.3156  0.8888  5.6847  0.7650  22.289  1.9939 23.297  1.6420 -1.007101      2.582922  
1 1 1 11 35 8  o 8.0754  2.1606 0.6530  0.4638  0.5696  0.5806  0.8001  0.7711  7.5395  2.8360 8.6113  3.2604 -1.071736      4.321192  
1 1 1 11 35 9  o 13.973  1.9355 2.4348  0.5119  3.0741  0.6690  1.5320  0.7951  16.905  1.9787 11.040  3.3272 5.865104       3.871072  
1 1 1 11 35 10 o 14.094  2.2499 2.6853  0.5829  3.0020  0.6789  1.7972  1.1370  16.673  2.0359 11.514  4.0128 5.158969       4.499724  
1 1 1 11 35 11 o 8.6367  2.4481 0.6935  0.5929  0.5694  0.7018  1.0029  1.1078  7.7715  3.0669 9.5019  3.8167 -1.730359      4.896255  
1 1 1 11 35 12 o 8.5683  2.3885 0.7849  0.6035  0.9826  0.7139  0.2896  1.1297  9.0588  3.1774 8.0777  3.5671 0.9810791      4.777064  
1 1 1 11 35 13 o 12.291  2.4372 2.0684  0.6177  2.2085  0.7423  1.7528  1.1142  13.493  2.8400 11.089  3.9615 2.403839       4.874330  
1 1 1 11 35 14 o 18.485  1.8164 3.4809  0.5932  2.9509  0.6769  5.2375  1.2322  16.306  2.0755 20.663  2.9816 -4.357111      3.632818  
1 1 1 11 35 15 o 7.5266  2.0071 0.4089  0.5089  1.1843  0.6617  -0.7133 0.7961  9.6264  3.0610 5.4267  2.5971 4.199668       4.014295  
1 1 1 11 35 16 o 10.608  2.2418 1.4533  0.4999  1.3642  0.6299  1.6050  0.8217  10.369  2.9162 10.848  3.4057 -0.4788809     4.483597  
1 1 1 11 35 17 o 6.2844  2.0303 -0.0860 0.5744  -0.0833 0.7970  -0.0889 0.8286  6.2410  2.8481 6.3277  2.8944 -0.8674479E-01 4.060680  
1 1 1 11 35 18 o 12.537  2.3719 2.2045  0.6072  2.2751  0.8419  2.1280  0.8764  12.872  3.2642 12.203  3.4422 0.6692352      4.743783  
1 1 1 11 35 19 o 6.1796  1.9293 0.0454  0.5084  0.5063  0.6329  -0.7932 0.8537  6.9933  2.8554 5.3659  2.5954 1.627339       3.858685  
1 1 1 11 36 0  o 16.968  2.6375 3.2018  0.8458  3.2018  0.8458  3.2018  0.8458  16.968  2.6375 16.968  2.6375 0.000000       0.000000  
1 1 1 11 36 1  o 14.511  2.0338 2.4826  0.5770  3.0678  0.8274  1.9288  0.8050  16.546  2.5004 12.477  3.2084 4.069109       4.067644  
1 1 1 11 36 2  o 18.401  1.6495 3.7315  0.6057  3.4136  0.8364  4.0821  0.8784  17.540  2.3844 19.263  2.2801 -1.722511      3.299074  
1 1 1 11 36 3  f 13.089  2.3120 2.1919  0.6118  2.5477  0.8095  1.7178  0.9344  14.691  2.8570 11.488  3.6358 3.202998       4.623981  
1 1 1 11 36 4  o 18.152  1.8775 3.7503  0.6788  4.0778  0.9573  3.4189  0.9628  19.067  2.5102 17.238  2.7927 1.829182       3.755033  
1 1 1 11 36 5  o 8.2695  2.3635 0.5244  0.6306  0.0158  0.8641  1.1040  0.9224  6.9385  3.0849 9.6005  3.5817 -2.662000      4.727099  
1 1 1 11 36 6  o 26.586  1.4001 7.5971  0.7375  6.3266  1.0141  9.0234  1.0745  24.109  2.1032 29.063  1.8486 -4.953323      2.800150  
1 1 1 11 36 7  o 9.4204  2.4543 1.0768  0.6155  1.2501  0.8527  0.8881  0.8894  9.9404  3.4740 8.9003  3.4677 1.040116       4.908572  
1 1 1 11 36 8  o 7.3396  2.3159 -0.0504 0.6793  -0.4995 0.8613  0.6890  1.1051  6.0174  2.8220 8.6619  3.6727 -2.644429      4.631704  
1 1 1 11 36 9  o 29.970  1.3631 9.6648  0.7332  9.5138  0.8649  10.051  1.3826  30.106  1.4364 29.834  2.3172 0.2720470      2.726262  
1 1 1 11 36 10 o 8.3345  2.3662 0.7813  0.5795  0.8980  0.6639  0.4081  1.1878  8.5554  3.0578 8.1135  3.6118 0.4418993      4.732338  
1 1 1 11 36 11 o 8.0981  2.2284 0.7356  0.5120  0.7326  0.6599  0.7402  0.8115  7.9974  3.0197 8.1988  3.2778 -0.2014065     4.456724  
1 1 1 11 36 12 o 8.3307  2.2092 0.7338  0.4917  0.4499  0.6194  1.2178  0.8088  7.0488  2.8445 9.6126  3.3810 -2.563852      4.418462  
1 1 1 11 36 13 o 11.698  2.1902 1.7495  0.5073  1.6263  0.6373  1.9625  0.8381  11.387  2.8114 12.009  3.3591 -0.6215458     4.380401  
1 1 1 11 36 14 o 11.443  2.1546 1.8408  0.5200  2.1461  0.6525  1.3092  0.8609  13.289  2.5456 9.5956  3.4769 3.693861       4.309119  
1 1 1 11 36 15 o 26.620  1.1427 7.2898  0.5858  6.3588  0.7205  9.1056  1.0062  24.401  1.4763 28.839  1.7445 -4.437487      2.285331  
1 1 1 11 36 16 o 18.346  1.7647 4.0537  0.6433  3.5491  0.8958  4.5912  0.9245  16.985  2.6371 19.707  2.3458 -2.722088      3.529419  
1 1 1 11 36 17 f 7.0654  2.1730 0.3843  0.5956  0.8016  0.8181  -0.0863 0.8688  7.8817  3.2370 6.2492  2.9000 1.632432       4.346023  
1 1 1 11 37 0  o 4.1608  2.8772 -0.3147 0.7619  -0.3147 0.7619  -0.3147 0.7619  4.1608  2.8772 4.1608  2.8772 0.000000       0.000000  
1 1 1 11 37 1  o 7.8697  2.2260 0.6094  0.5457  0.9563  0.7741  0.2668  0.7693  8.7799  3.2800 6.9594  3.0102 1.820504       4.451990  
1 1 1 11 37 2  o 18.763  1.5665 3.9661  0.5873  4.1143  0.8263  3.8148  0.8348  19.174  2.1548 18.352  2.2744 0.8221951      3.133013  
1 1 1 11 37 3  o 19.914  1.5339 4.4440  0.6109  4.5026  0.8718  4.3876  0.8561  20.037  2.1756 19.792  2.1629 0.2449951      3.067776  
1 1 1 11 37 4  o 16.366  1.7305 3.0767  0.5652  3.3565  0.8264  2.8308  0.7747  17.088  2.4181 15.644  2.4761 1.444647       3.460946  
1 1 1 11 37 5  o 10.906  2.2578 1.5341  0.5269  1.8798  0.7849  1.2503  0.7110  12.000  3.2078 9.8123  3.1782 2.187338       4.515574  
1 1 1 11 37 6  o 10.842  2.1883 1.5007  0.5104  1.1158  0.7021  1.9321  0.7433  9.3392  3.1588 12.345  3.0292 -3.005350      4.376565  
1 1 1 11 37 7  o 14.944  1.7661 2.6099  0.5147  2.8057  0.7267  2.4127  0.7292  15.716  2.3119 14.171  2.6705 1.544674       3.532173  
1 1 1 11 37 8  o 12.393  2.0909 1.9488  0.5116  1.9693  0.7162  1.9273  0.7312  12.503  2.9152 12.284  2.9983 0.2189894      4.181884  
1 1 1 11 37 9  o 5.6992  1.8681 -0.3425 0.4756  -0.6070 0.5846  0.1757  0.8181  4.5990  2.2068 6.7993  3.0148 -2.200359      3.736204  
1 1 1 11 37 10 o 13.907  1.9753 2.2651  0.5107  1.8377  0.6254  3.1207  0.8848  12.174  2.6425 15.640  2.9368 -3.465267      3.950645  
1 1 1 11 37 11 o 16.535  1.6581 3.1411  0.5208  3.0089  0.6410  3.3979  0.8933  16.402  1.9540 16.669  2.6795 -0.2674751     3.316257  
1 1 1 11 37 12 o 6.1689  1.9706 0.0375  0.4958  0.0183  0.6128  0.0739  0.8437  5.7648  2.5794 6.5731  2.9798 -0.8083467     3.941130  
1 1 1 11 37 13 o 8.7686  2.2030 1.0928  0.5156  1.3461  0.6385  0.6184  0.8740  9.9357  2.9791 7.6015  3.2461 2.334162       4.405917  
1 1 1 11 38 0  o 5.0766  3.2232 0.2951  0.6923  0.2951  0.6923  0.2951  0.6923  5.0766  3.2232 5.0766  3.2232 0.000000       0.000000  
1 1 1 11 38 1  o 8.9102  2.1717 1.0161  0.4948  1.4775  0.7103  0.5811  0.6897  10.422  3.1455 7.3987  2.9951 3.023033       4.343350  
1 1 1 11 38 2  o 20.400  1.3156 4.6030  0.5366  4.4661  0.7567  4.7416  0.7610  20.069  1.8852 20.732  1.8354 -0.6628819     2.631126  
1 1 1 11 38 3  o 14.606  1.8284 2.5962  0.5190  2.9151  0.7352  2.2794  0.7328  15.808  2.3252 13.404  2.8223 2.404240       3.656752  
1 1 1 11 38 4  o 17.336  1.5249 3.4388  0.5285  3.5494  0.7476  3.3284  0.7471  17.654  2.1173 17.018  2.1951 0.6359367      3.049862  
1 1 1 11 38 5  o 7.4813  2.1258 0.5625  0.5002  0.2187  0.6883  0.9473  0.7281  6.4663  2.8224 8.4962  3.1797 -2.029858      4.251697  
1 1 1 11 38 6  f 12.446  1.9683 1.9810  0.5147  1.0787  0.7065  3.0014  0.7513  8.9128  3.1575 15.978  2.3509 -7.065696      3.936575  
1 1 1 11 38 7  o 8.4184  2.1806 0.8948  0.5074  1.3515  0.7202  0.4449  0.7149  9.8199  3.1995 7.0169  2.9635 2.802989       4.361105  
1 1 1 11 38 8  o 14.684  1.8198 2.6535  0.5195  2.3078  0.7203  3.0283  0.7499  13.404  2.7801 15.963  2.3489 -2.558133      3.639546  
1 1 1 11 38 9  o 13.701  2.1427 2.4251  0.5682  1.7908  0.7260  3.4278  0.9128  11.298  3.1144 16.104  2.9435 -4.806495      4.285336  
1 1 1 12 0  0  o 615.149 9.6850 3796.89 119.088 3796.89 119.088 3796.89 119.088 615.149 9.6850 615.149 9.6850 0.000000       0.000000  
1 1 1 12 0  1  o 34.832  1.3550 12.189  0.9408  12.189  0.9408  12.189  0.9408  34.832  1.3550 34.832  1.3550 0.000000       0.000000  
1 1 1 12 0  2  o 122.875 1.2509 151.044 3.0735  151.044 3.0735  151.044 3.0735  122.875 1.2509 122.875 1.2509 0.000000       0.000000  
1 1 1 12 0  3  o 106.352 1.1303 113.154 2.4037  113.154 2.4037  113.154 2.4037  106.352 1.1303 106.352 1.1303 0.000000       0.000000  
1 1 1 12 0  4  o 80.844  0.9961 65.390  1.6101  65.390  1.6101  65.390  1.6101  80.844  0.9961 80.844  0.9961 0.000000       0.000000  
1 1 1 12 0  5  o 180.790 1.7278 327.002 6.2461  327.002 6.2461  327.002 6.2461  180.790 1.7278 180.790 1.7278 0.000000       0.000000  
1 1 1 12 0  6  o 74.536  0.9679 55.587  1.4423  55.587  1.4423  55.587  1.4423  74.536  0.9679 74.536  0.9679 0.000000       0.000000  
1 1 1 12 0  8  o 258.060 2.9315 666.652 15.126  666.652 15.126  666.652 15.126  258.060 2.9315 258.060 2.9315 0.000000       0.000000  
1 1 1 12 0  9  o 54.421  1.1452 29.659  1.2452  29.659  1.2452  29.659  1.2452  54.421  1.1452 54.421  1.1452 0.000000       0.000000  
1 1 1 12 0  10 o 87.356  0.8967 76.340  1.5662  76.340  1.5662  76.340  1.5662  87.356  0.8967 87.356  0.8967 0.000000       0.000000  
1 1 1 12 0  11 o 109.609 1.0230 120.186 2.2421  120.186 2.2421  120.186 2.2421  109.609 1.0230 109.609 1.0230 0.000000       0.000000  
1 1 1 12 0  12 o 116.190 1.0653 135.053 2.4751  135.053 2.4751  135.053 2.4751  116.190 1.0653 116.190 1.0653 0.000000       0.000000  
1 1 1 12 0  13 o 81.185  0.8896 65.940  1.4440  65.940  1.4440  65.940  1.4440  81.185  0.8896 81.185  0.8896 0.000000       0.000000  
1 1 1 12 0  14 o 92.235  1.0930 85.124  2.0156  85.124  2.0156  85.124  2.0156  92.235  1.0930 92.235  1.0930 0.000000       0.000000  
1 1 1 12 0  15 o 17.764  1.6844 3.2413  0.5885  3.2413  0.5885  3.2413  0.5885  17.764  1.6844 17.764  1.6844 0.000000       0.000000  
1 1 1 12 0  16 o 53.383  1.2324 28.551  1.3142  28.551  1.3142  28.551  1.3142  53.383  1.2324 53.383  1.2324 0.000000       0.000000  
1 1 1 12 0  17 o 22.204  1.9879 5.0518  0.8694  5.0518  0.8694  5.0518  0.8694  22.204  1.9879 22.204  1.9879 0.000000       0.000000  
1 1 1 12 0  18 o 38.283  1.1160 14.698  0.8529  14.698  0.8529  14.698  0.8529  38.283  1.1160 38.283  1.1160 0.000000       0.000000  
1 1 1 12 0  19 o 42.259  0.9349 17.889  0.7893  17.889  0.7893  17.889  0.7893  42.259  0.9349 42.259  0.9349 0.000000       0.000000  
1 1 1 12 0  20 o 30.877  1.1110 9.5747  0.6841  9.5747  0.6841  9.5747  0.6841  30.877  1.1110 30.877  1.1110 0.000000       0.000000  
1 1 1 12 0  21 o 41.945  0.9627 17.627  0.8067  17.627  0.8067  17.627  0.8067  41.945  0.9627 41.945  0.9627 0.000000       0.000000  
1 1 1 12 0  22 o 85.199  0.9510 72.637  1.6201  72.637  1.6201  72.637  1.6201  85.199  0.9510 85.199  0.9510 0.000000       0.000000  
1 1 1 12 0  23 o 35.679  1.0989 12.772  0.7825  12.772  0.7825  12.772  0.7825  35.679  1.0989 35.679  1.0989 0.000000       0.000000  
1 1 1 12 0  24 o 53.856  0.9556 29.042  1.0286  29.042  1.0286  29.042  1.0286  53.856  0.9556 53.856  0.9556 0.000000       0.000000  
1 1 1 12 0  25 o 29.072  1.3325 8.5111  0.7713  8.5111  0.7713  8.5111  0.7713  29.072  1.3325 29.072  1.3325 0.000000       0.000000  
1 1 1 12 0  26 o 16.860  2.1963 2.9909  0.7206  2.9909  0.7206  2.9909  0.7206  16.860  2.1963 16.860  2.1963 0.000000       0.000000  
1 1 1 12 0  27 o 86.081  1.0118 74.174  1.7414  74.174  1.7414  74.174  1.7414  86.081  1.0118 86.081  1.0118 0.000000       0.000000  
1 1 1 12 0  28 o 68.734  1.4174 47.358  1.9466  47.358  1.9466  47.358  1.9466  68.734  1.4174 68.734  1.4174 0.000000       0.000000  
1 1 1 12 0  29 o 6.8990  3.8561 0.6641  0.7852  0.6641  0.7852  0.6641  0.7852  6.8990  3.8561 6.8990  3.8561 0.000000       0.000000  
1 1 1 12 0  30 o 37.410  1.2706 14.063  0.9482  14.063  0.9482  14.063  0.9482  37.410  1.2706 37.410  1.2706 0.000000       0.000000  
1 1 1 12 0  31 o 55.392  1.0669 30.752  1.1810  30.752  1.1810  30.752  1.1810  55.392  1.0669 55.392  1.0669 0.000000       0.000000  
1 1 1 12 0  32 o 22.951  1.8233 5.3874  0.8266  5.3874  0.8266  5.3874  0.8266  22.951  1.8233 22.951  1.8233 0.000000       0.000000  
1 1 1 12 0  33 o 3.8654  2.7202 -0.7129 0.7657  -0.7129 0.7657  -0.7129 0.7657  3.8654  2.7202 3.8654  2.7202 0.000000       0.000000  
1 1 1 12 0  34 o 8.0204  3.9494 0.9802  0.7500  0.9802  0.7500  0.9802  0.7500  8.0204  3.9494 8.0204  3.9494 0.000000       0.000000  
1 1 1 12 0  35 o 10.111  4.3069 1.5024  0.8804  1.5024  0.8804  1.5024  0.8804  10.111  4.3069 10.111  4.3069 0.000000       0.000000  
1 1 1 12 0  36 o 43.680  1.5998 19.339  1.3935  19.339  1.3935  19.339  1.3935  43.680  1.5998 43.680  1.5998 0.000000       0.000000  
1 1 1 12 0  37 o 5.9738  3.6046 0.4318  0.7682  0.4318  0.7682  0.4318  0.7682  5.9738  3.6046 5.9738  3.6046 0.000000       0.000000  
1 1 1 12 0  38 o 29.421  1.5091 8.8228  0.8831  8.8228  0.8831  8.8228  0.8831  29.421  1.5091 29.421  1.5091 0.000000       0.000000  
1 1 1 12 0  39 o 10.621  3.9406 1.6211  0.7745  1.6211  0.7745  1.6211  0.7745  10.621  3.9406 10.621  3.9406 0.000000       0.000000  
1 1 1 12 0  40 o 18.448  2.3046 3.6981  0.8287  3.6981  0.8287  3.6981  0.8287  18.448  2.3046 18.448  2.3046 0.000000       0.000000  
1 1 1 12 0  41 o 6.4250  3.7399 0.6569  0.7780  0.6569  0.7780  0.6569  0.7780  6.4250  3.7399 6.4250  3.7399 0.000000       0.000000  
1 1 1 12 0  42 o 5.7583  3.5821 0.4527  0.8081  0.4527  0.8081  0.4527  0.8081  5.7583  3.5821 5.7583  3.5821 0.000000       0.000000  
1 1 1 12 0  43 o 6.1754  4.0279 0.4368  1.1721  0.4368  1.1721  0.4368  1.1721  6.1754  4.0279 6.1754  4.0279 0.000000       0.000000  
1 1 1 12 0  44 o 11.093  3.9967 1.9086  0.8100  1.9086  0.8100  1.9086  0.8100  11.093  3.9967 11.093  3.9967 0.000000       0.000000  
1 1 1 12 1  0  o 47.815  0.8490 22.886  0.8113  22.886  0.8113  22.886  0.8113  47.815  0.8490 47.815  0.8490 0.000000       0.000000  
1 1 1 12 1  1  o 134.246 1.0607 179.712 2.7789  182.777 4.4649  177.773 3.5504  135.174 1.6515 133.318 1.3316 1.856049       2.121479  
1 1 1 12 1  2  o 317.999 2.1971 1008.98 13.081  1021.96 23.044  1002.80 15.889  319.442 3.6070 316.556 2.5097 2.886078       4.394208  
1 1 1 12 1  3  o 60.346  0.8616 35.859  0.8469  37.398  1.8679  35.461  0.9502  61.146  1.5274 59.547  0.7978 1.598755       1.723259  
1 1 1 12 1  4  o 130.477 0.8695 170.288 2.2454  170.168 3.4313  170.377 2.9696  130.435 1.3153 130.518 1.1376 -0.8372498E-01 1.739021  
1 1 1 12 1  5  o 116.266 0.8976 136.104 1.9955  132.099 3.3311  138.346 2.4921  114.919 1.4493 117.612 1.0595 -2.693024      1.795276  
1 1 1 12 1  6  o 158.950 1.0899 252.569 3.4624  256.811 5.0095  248.689 4.7909  160.227 1.5632 157.674 1.5192 2.552582       2.179867  
1 1 1 12 1  7  o 122.338 0.9925 149.992 2.3918  151.380 3.1312  148.046 3.7062  123.022 1.2726 121.654 1.5233 1.368744       1.984905  
1 1 1 12 1  8  o 132.357 1.1548 175.223 3.0564  176.918 4.3719  173.603 4.2744  132.982 1.6438 131.732 1.6224 1.250977       2.309604  
1 1 1 12 1  9  o 66.895  0.6724 44.749  0.8993  44.509  1.2531  45.005  1.2914  66.710  0.9392 67.081  0.9625 -0.3708038     1.344822  
1 1 1 12 1  10 o 123.087 0.8427 151.652 2.0546  152.341 2.7262  150.745 3.1258  123.413 1.1045 122.760 1.2731 0.6528473      1.685466  
1 1 1 12 1  11 o 75.266  0.6982 56.576  1.0496  55.157  1.4399  58.185  1.5331  74.261  0.9695 76.271  1.0050 -2.010361      1.396417  
1 1 1 12 1  12 o 74.134  0.7001 54.959  1.0378  54.520  1.4475  55.424  1.4886  73.829  0.9803 74.439  0.9999 -0.6095428     1.400270  
1 1 1 12 1  13 o 138.206 0.8554 191.078 2.3642  190.238 3.3273  191.935 3.3600  137.900 1.2064 138.513 1.2129 -0.6134033     1.710720  
1 1 1 12 1  14 o 43.281  0.7694 18.625  0.6345  19.112  1.0822  18.371  0.7833  43.707  1.2380 42.856  0.9139 0.8512878      1.538806  
1 1 1 12 1  15 o 60.542  0.6901 36.624  0.8345  35.872  1.1476  37.467  1.2158  59.884  0.9582 61.200  0.9933 -1.316463      1.380107  
1 1 1 12 1  16 o 93.100  0.7770 86.711  1.4465  86.577  2.0254  86.850  2.0665  93.027  1.0886 93.173  1.1090 -0.1455917     1.553968  
1 1 1 12 1  17 o 40.151  0.7914 16.103  0.6349  16.713  0.9235  15.555  0.8742  40.871  1.1298 39.430  1.1086 1.440552       1.582840  
1 1 1 12 1  18 o 96.334  0.8059 92.858  1.5527  91.871  2.1875  93.859  2.2042  95.818  1.1415 96.849  1.1380 -1.031151      1.611819  
1 1 1 12 1  19 o 124.056 0.8008 154.003 1.9867  154.821 2.8237  153.201 2.7958  124.382 1.1351 123.730 1.1298 0.6518402      1.601529  
1 1 1 12 1  20 o 61.481  0.6201 37.815  0.7625  38.025  1.0808  37.608  1.0759  61.650  0.8766 61.311  0.8774 0.3394089      1.240250  
1 1 1 12 1  21 o 71.318  0.6349 50.865  0.9053  49.941  1.2611  51.847  1.3005  70.651  0.8925 71.986  0.9033 -1.335426      1.269835  
1 1 1 12 1  22 o 23.689  1.0048 5.6234  0.4755  5.3257  0.6729  5.9205  0.6721  23.061  1.4590 24.317  1.3820 -1.255466      2.009613  
1 1 1 12 1  23 o 22.438  1.0710 5.0474  0.4800  5.3519  0.6801  4.7451  0.6777  23.114  1.4711 21.762  1.5570 1.351976       2.142003  
1 1 1 12 1  24 o 39.903  0.7550 15.932  0.6024  16.432  0.8594  15.449  0.8447  40.519  1.0605 39.288  1.0750 1.230545       1.510077  
1 1 1 12 1  25 o 49.798  0.7670 24.736  0.7523  24.330  0.9784  25.323  1.1767  49.305  0.9922 50.292  1.1698 -0.9873848     1.533919  
1 1 1 12 1  26 o 91.374  0.7194 83.571  1.3146  83.564  1.8571  83.578  1.8613  91.370  1.0162 91.378  1.0185 -0.7217407E-02 1.438752  
1 1 1 12 1  27 f 19.815  1.5105 3.9054  0.5945  3.6095  0.7866  4.2998  0.9080  18.951  2.0753 20.678  2.1955 -1.726957      3.021095  
1 1 1 12 1  28 o 47.945  1.0722 23.052  1.0277  22.221  1.4505  23.890  1.4562  47.075  1.5406 48.815  1.4915 -1.740170      2.144350  
1 1 1 12 1  29 o 79.865  0.7806 63.688  1.2292  62.654  1.6028  65.163  1.9153  79.093  1.0133 80.637  1.1876 -1.544693      1.561127  
1 1 1 12 1  30 o 30.585  1.0147 9.3922  0.6198  10.025  0.8809  8.7713  0.8724  31.610  1.3933 29.561  1.4755 2.049013       2.029431  
1 1 1 12 1  31 o 33.342  0.9765 11.176  0.6484  9.9219  0.9099  12.471  0.9244  31.432  1.4474 35.252  1.3111 -3.820345      1.952920  
1 1 1 12 1  32 o 17.891  1.6450 3.2599  0.5775  4.0841  0.8333  2.4980  0.8012  20.103  2.0726 15.679  2.5550 4.423680       3.289916  
1 1 1 12 1  33 o 14.393  1.9722 2.1808  0.5537  2.6572  0.7869  1.7135  0.7793  16.142  2.4374 12.643  3.1012 3.498917       3.944452  
1 1 1 12 1  34 o 19.375  1.4624 3.8196  0.5655  4.1598  0.8102  3.4965  0.7896  20.227  2.0029 18.524  2.1314 1.702698       2.924754  
1 1 1 12 1  35 o 8.3083  2.3677 0.3014  0.5924  0.0548  0.7423  0.7339  0.9829  7.0447  2.9994 9.5719  3.6644 -2.527133      4.735432  
1 1 1 12 1  36 o 27.800  1.3743 7.9653  0.7495  7.8601  1.1750  8.0374  0.9732  27.567  2.1312 28.033  1.7358 -0.4662399     2.748682  
1 1 1 12 1  37 f 39.242  0.9526 15.754  0.7408  14.646  1.1006  16.672  1.0016  37.922  1.4511 40.562  1.2346 -2.639278      1.905260  
1 1 1 12 1  38 o 29.307  1.0755 8.7999  0.6297  8.4604  0.8997  9.1259  0.8815  28.732  1.5657 29.881  1.4751 -1.149311      2.151094  
1 1 1 12 1  39 o 8.2038  2.2834 0.5871  0.5519  0.6809  0.7840  0.4949  0.7770  8.4688  3.2647 7.9388  3.1933 0.5299768      4.566809  
1 1 1 12 1  40 o 17.354  1.6935 3.3058  0.5831  2.9050  0.8324  3.6919  0.8171  16.206  2.5682 18.503  2.2081 -2.296389      3.386932  
1 1 1 12 1  41 o 9.2320  2.3370 0.9945  0.5557  0.7541  0.7876  1.2330  0.7843  8.4714  3.2708 9.9925  3.3388 -1.521149      4.673938  
1 1 1 12 1  42 o 8.8660  2.3384 0.9711  0.5606  1.1414  0.7958  0.8033  0.7899  9.3784  3.3483 8.3535  3.2652 1.024802       4.676825  
1 1 1 12 1  43 o 14.266  2.7397 3.0910  0.8555  4.1580  1.2134  2.0361  1.2065  17.306  3.6225 11.226  4.1112 6.080682       5.479446  
1 1 1 12 1  44 o 6.8527  2.1587 0.1866  0.5946  -0.1373 0.7784  0.6402  0.9212  5.9868  2.7655 7.7186  3.3156 -1.731829      4.317488  
1 1 1 12 2  0  o 149.559 1.4601 223.769 4.3665  223.769 4.3665  223.769 4.3665  149.559 1.4601 149.559 1.4601 0.000000       0.000000  
1 1 1 12 2  1  o 41.956  0.6346 17.600  0.5288  17.564  0.7069  17.645  0.7968  41.908  0.8434 42.003  0.9485 -0.9514618E-01 1.269254  
1 1 1 12 2  2  o 64.480  0.6043 41.519  0.7720  41.136  1.0219  42.028  1.1782  64.135  0.7967 64.826  0.9087 -0.6907501     1.208504  
1 1 1 12 2  3  o 109.476 0.7119 119.818 1.5581  121.618 2.2373  118.123 2.1712  110.274 1.0144 108.678 0.9989 1.596268       1.423703  
1 1 1 12 2  4  o 29.140  0.8125 8.4834  0.4731  8.9723  0.6808  8.0267  0.6580  29.951  1.1365 28.329  1.1613 1.622307       1.624914  
1 1 1 12 2  5  o 108.411 0.9031 116.784 1.8985  120.663 3.1139  114.489 2.3952  109.832 1.4176 106.991 1.1194 2.841370       1.806239  
1 1 1 12 2  6  o 63.277  0.7771 39.604  0.9760  43.602  1.4961  36.642  1.2878  66.026  1.1329 60.528  1.0638 5.497768       1.554106  
1 1 1 12 2  7  o 124.261 0.9453 155.250 2.2429  151.729 3.7619  157.192 2.7937  123.157 1.5273 125.365 1.1142 -2.207985      1.890521  
1 1 1 12 2  8  o 131.757 0.8781 173.749 2.2937  172.813 3.4762  174.471 3.0526  131.440 1.3224 132.074 1.1556 -0.6335754     1.756175  
1 1 1 12 2  9  o 170.312 1.0841 290.510 3.6659  287.376 5.5130  292.995 4.9082  169.484 1.6264 171.141 1.4340 -1.657410      2.168286  
1 1 1 12 2  10 o 58.565  0.6751 34.315  0.7906  34.884  1.1105  33.729  1.1257  59.058  0.9402 58.072  0.9692 0.9865608      1.350299  
1 1 1 12 2  11 o 130.260 0.8785 170.014 2.2714  172.119 3.0417  167.360 3.4151  131.176 1.1594 129.344 1.3202 1.831375       1.757007  
1 1 1 12 2  12 o 144.666 1.0209 209.316 2.9524  207.220 4.1036  211.564 4.2508  143.917 1.4257 145.415 1.4616 -1.498810      2.041793  
1 1 1 12 2  13 o 64.553  0.8521 41.688  1.1001  42.406  1.5584  40.975  1.5531  65.107  1.1968 63.999  1.2134 1.107765       1.704275  
1 1 1 12 2  14 o 92.734  0.8581 86.577  1.5681  89.472  2.0686  82.666  2.4042  94.572  1.0937 90.896  1.3225 3.675781       1.716146  
1 1 1 12 2  15 o 95.434  0.8367 91.525  1.5083  92.366  1.8550  89.883  2.5914  96.092  0.9652 94.777  1.3671 1.315323       1.673478  
1 1 1 12 2  16 o 77.421  0.6508 59.827  0.9670  59.495  1.2066  60.425  1.6169  77.124  0.7823 77.718  1.0402 -0.5937805     1.301527  
1 1 1 12 2  17 o 110.508 0.7650 122.200 1.6348  122.254 2.0636  122.109 2.6787  110.548 0.9334 110.469 1.2124 0.7946777E-01  1.530066  
1 1 1 12 2  18 o 52.022  0.7379 26.975  0.7658  28.495  1.1330  25.696  1.0391  53.366  1.0615 50.677  1.0252 2.688217       1.475795  
1 1 1 12 2  19 o 81.597  0.8484 65.619  1.3363  70.439  2.2347  62.936  1.6673  83.886  1.3320 79.307  1.0511 4.578766       1.696786  
1 1 1 12 2  20 o 68.426  0.6561 46.854  0.8692  46.876  1.0994  46.816  1.4196  68.453  0.8030 68.400  1.0377 0.5257416E-01  1.312131  
1 1 1 12 2  21 o 107.055 0.7382 114.686 1.5806  115.201 2.2373  114.174 2.2333  107.295 1.0426 106.815 1.0454 0.4794083      1.476459  
1 1 1 12 2  22 o 10.186  2.0535 0.9669  0.4643  0.4596  0.6130  1.6500  0.7113  7.8107  2.9187 12.562  2.8896 -4.751101      4.107088  
1 1 1 12 2  23 o 60.138  0.6544 36.181  0.7870  35.565  1.1027  36.822  1.1235  59.616  0.9248 60.660  0.9261 -1.044464      1.308787  
1 1 1 12 2  24 o 54.923  0.6747 30.163  0.7409  31.080  1.0657  29.305  1.0307  55.730  0.9561 54.115  0.9523 1.614967       1.349463  
1 1 1 12 2  25 o 83.570  0.6964 69.891  1.1640  69.131  1.6351  70.672  1.6572  83.110  0.9837 84.031  0.9861 -0.9207077     1.392870  
1 1 1 12 2  26 o 51.522  0.7158 26.568  0.7375  26.745  1.0510  26.397  1.0352  51.691  1.0166 51.354  1.0080 0.3369522      1.431593  
1 1 1 12 2  27 o 94.105  0.8452 88.699  1.5907  89.311  2.2631  88.101  2.2363  94.425  1.1984 93.784  1.1923 0.6409225      1.690452  
1 1 1 12 2  28 o 24.541  1.4078 5.9805  0.6638  6.3004  1.1179  5.8062  0.8250  25.028  2.2332 24.055  1.7148 0.9730873      2.815645  
1 1 1 12 2  29 o 34.622  1.0626 12.029  0.7358  12.096  1.0383  11.961  1.0428  34.720  1.4952 34.524  1.5102 0.1961250      2.125184  
1 1 1 12 2  30 o 28.369  1.0605 8.0849  0.6013  7.9206  0.8615  8.2410  0.8395  28.085  1.5337 28.653  1.4650 -0.5676022     2.120975  
1 1 1 12 2  31 o 49.992  0.7815 25.053  0.7813  24.623  1.1007  25.490  1.1093  49.559  1.1105 50.425  1.1000 -0.8655891     1.563024  
1 1 1 12 2  32 o 39.925  0.8714 16.000  0.6958  15.726  0.9801  16.279  0.9879  39.579  1.2381 40.271  1.2266 -0.6920547     1.742838  
1 1 1 12 2  33 o 34.159  0.9848 11.719  0.6703  10.387  0.9263  13.184  0.9712  32.117  1.4421 36.201  1.3415 -4.084023      1.969564  
1 1 1 12 2  34 o 31.935  1.0889 10.324  0.6860  10.447  0.9021  10.156  1.0563  32.188  1.4013 31.683  1.6670 0.5057049      2.177746  
1 1 1 12 2  35 o 28.186  1.2936 8.2075  0.6905  8.4944  0.8583  7.6814  1.1623  28.978  1.4810 27.393  2.1215 1.585363       2.587254  
1 1 1 12 2  36 o 12.038  2.2443 1.5345  0.5644  2.3120  0.8689  0.9672  0.7423  14.441  3.0979 9.6346  3.2481 4.806772       4.488540  
1 1 1 12 2  37 o 46.557  0.9858 21.744  0.8695  22.997  1.5094  21.122  1.0637  47.428  1.5912 45.686  1.1641 1.741871       1.971624  
1 1 1 12 2  38 o 24.551  1.2236 6.2022  0.5998  6.7216  0.8660  5.7234  0.8316  25.552  1.6946 23.550  1.7656 2.002436       2.447214  
1 1 1 12 2  39 o 32.559  1.0169 10.912  0.6613  11.710  0.9495  10.161  0.9215  33.733  1.4074 31.385  1.4681 2.348557       2.033714  
1 1 1 12 2  40 o 12.395  2.1585 1.8449  0.5535  2.5294  0.7858  1.1710  0.7798  14.854  2.7485 9.9366  3.3291 4.917576       4.317037  
1 1 1 12 2  41 o 11.834  2.2597 1.7327  0.5646  1.2300  0.7871  2.2655  0.8103  9.9805  3.3446 13.688  3.0396 -3.707923      4.519459  
1 1 1 12 2  42 o 16.633  1.8750 3.2837  0.6022  2.7671  0.8432  3.8216  0.8603  14.960  2.9223 18.306  2.3499 -3.346007      3.749939  
1 1 1 12 2  43 o 7.5771  2.4198 0.0667  0.8048  -0.7044 1.1028  0.9456  1.1773  6.3419  3.0403 8.8122  3.7654 -2.470257      4.839593  
1 1 1 12 2  44 o 6.8316  2.1576 0.1953  0.5987  -0.0931 0.7904  0.5834  0.9170  6.0820  2.8007 7.5812  3.2829 -1.499110      4.315268  
1 1 1 12 3  0  f 54.584  0.7726 29.813  0.8430  29.813  0.8430  29.813  0.8430  54.584  0.7726 54.584  0.7726 0.000000       0.000000  
1 1 1 12 3  1  o 12.896  1.3687 1.6685  0.3519  1.5383  0.5020  1.7944  0.4936  12.400  2.0243 13.393  1.8426 -0.9931574     2.737344  
1 1 1 12 3  2  o 50.871  0.5933 25.868  0.5995  25.768  0.8013  25.994  0.9034  50.761  0.7893 50.982  0.8860 -0.2212868     1.186584  
1 1 1 12 3  3  o 100.764 0.8492 100.915 1.6697  98.737  2.1276  104.408 2.6941  99.359  1.0706 102.169 1.3185 -2.809929      1.698418  
1 1 1 12 3  4  o 144.380 1.1146 207.690 3.1400  204.803 4.0081  212.277 5.0524  143.091 1.4005 145.669 1.7342 -2.577896      2.229125  
1 1 1 12 3  5  o 197.985 1.4686 392.227 5.7085  392.291 7.3987  392.132 8.9732  198.016 1.8682 197.954 2.2665 0.6234741E-01  2.937197  
1 1 1 12 3  6  o 116.021 0.7454 134.576 1.7288  136.399 2.4881  132.874 2.4039  116.781 1.0653 115.262 1.0428 1.518707       1.490738  
1 1 1 12 3  7  o 227.374 1.4067 516.112 6.3038  524.239 9.8216  510.420 8.2204  228.882 2.1456 225.867 1.8197 3.014328       2.813344  
1 1 1 12 3  8  o 149.960 0.9703 225.031 2.8848  224.321 4.3735  225.578 3.8382  149.747 1.4603 150.172 1.2779 -0.4250488     1.940512  
1 1 1 12 3  9  o 29.663  0.9632 8.9440  0.5529  8.2001  0.8826  9.4245  0.7093  28.630  1.5414 30.696  1.1553 -2.065908      1.926302  
1 1 1 12 3  10 o 165.383 1.2678 273.179 4.1046  276.145 6.5270  271.239 5.2790  166.114 1.9646 164.653 1.6031 1.461746       2.535667  
1 1 1 12 3  11 o 57.134  1.1131 32.652  1.2719  32.652  1.2719  ?       ?       57.134  1.1131 ?       ?      ?              ?         
1 1 1 12 3  12 o 121.100 0.9873 147.018 2.3577  144.919 3.6397  148.536 3.0947  120.349 1.5122 121.851 1.2699 -1.502457      1.974628  
1 1 1 12 3  13 o 76.848  0.7141 58.795  1.0939  62.349  1.6306  55.886  1.4751  78.950  1.0327 74.747  0.9867 4.202866       1.428274  
1 1 1 12 3  14 f 122.679 0.8487 150.714 2.0582  151.525 2.7161  149.621 3.1542  123.072 1.1034 122.287 1.2897 0.7845383      1.697314  
1 1 1 12 3  15 o 79.788  0.7533 64.215  1.0776  64.894  1.2720  62.490  2.0279  80.548  0.7896 79.028  1.2830 1.520241       1.506520  
1 1 1 12 3  16 o 100.797 0.8441 100.589 1.4941  99.452  1.7329  103.882 2.9494  99.712  0.8690 101.883 1.4474 -2.171371      1.688243  
1 1 1 12 3  17 o 45.221  0.7762 20.281  0.6192  20.083  0.7202  20.841  1.2123  44.808  0.8036 45.634  1.3283 -0.8263664     1.552494  
1 1 1 12 3  18 o 32.788  0.9105 10.808  0.5282  10.864  0.6177  10.656  1.0187  32.953  0.9373 32.623  1.5613 0.3299713      1.821015  
1 1 1 12 3  19 o 157.550 1.2508 249.286 3.8819  252.352 5.0857  245.006 6.0086  158.739 1.6019 156.362 1.9214 2.377640       2.501551  
1 1 1 12 3  20 o 63.767  0.7466 40.674  0.9516  41.187  1.3721  40.198  1.3210  64.154  1.0694 63.381  1.0421 0.7736664      1.493183  
1 1 1 12 3  21 o 102.844 0.7581 105.739 1.5073  105.431 1.9003  106.260 2.4749  102.652 0.9256 103.035 1.2010 -0.3836060     1.516295  
1 1 1 12 3  22 o 31.754  0.8196 10.093  0.5205  10.127  0.7344  10.058  0.7378  31.809  1.1544 31.700  1.1637 0.1086063      1.639177  
1 1 1 12 3  23 o 171.819 1.0412 295.726 3.5778  296.350 5.0685  295.106 5.0510  172.000 1.4734 171.639 1.4714 0.3610229      2.082308  
1 1 1 12 3  24 o 36.408  0.8003 13.266  0.5825  13.814  0.8300  12.734  0.8176  37.150  1.1172 35.667  1.1461 1.482540       1.600509  
1 1 1 12 3  25 o 118.477 0.8676 140.646 2.0373  141.220 2.7089  139.898 3.0913  118.766 1.1404 118.187 1.3078 0.5790176      1.735210  
1 1 1 12 3  26 o 20.443  1.3082 4.1877  0.5342  4.5011  0.7684  3.8946  0.7431  21.184  1.8137 19.702  1.8857 1.481403       2.616352  
1 1 1 12 3  27 o 10.845  2.2532 1.0645  0.5903  0.1804  0.8184  2.0233  0.8523  7.8181  3.2283 13.872  3.1441 -6.054209      4.506369  
1 1 1 12 3  28 o 8.5620  2.3418 0.4772  0.5657  0.5202  0.8730  0.4460  0.7427  8.8980  3.4419 8.2259  3.1762 0.6720800      4.683519  
1 1 1 12 3  29 o 39.647  0.9699 15.766  0.7687  15.085  1.0820  16.460  1.0923  38.781  1.3950 40.514  1.3480 -1.733345      1.939898  
1 1 1 12 3  30 o 17.306  1.6005 3.0259  0.5534  2.8885  0.7871  3.1601  0.7782  16.913  2.3269 17.700  2.1983 -0.7865334     3.201076  
1 1 1 12 3  31 o 18.486  1.5576 3.4416  0.5724  3.9990  0.8332  2.9436  0.7876  19.908  2.0926 17.064  2.3078 2.844315       3.115250  
1 1 1 12 3  32 o 18.573  1.5690 3.5002  0.5812  3.8056  0.8226  3.1958  0.8212  19.393  2.1209 17.752  2.3129 1.641245       3.138079  
1 1 1 12 3  33 o 60.113  0.7576 36.278  0.9108  36.211  1.2842  36.347  1.2919  60.057  1.0692 60.168  1.0736 -0.1114349     1.515170  
1 1 1 12 3  34 o 49.714  0.9623 25.062  0.9114  25.419  1.1331  24.407  1.5337  50.281  1.1268 49.147  1.5603 1.133823       1.924653  
1 1 1 12 3  35 o 25.102  1.2534 6.3660  0.6260  6.0068  0.8357  6.8252  0.9450  24.313  1.7186 25.891  1.8249 -1.577293      2.506745  
1 1 1 12 3  36 f 12.060  2.1711 1.6255  0.5357  1.1833  0.7611  2.0595  0.7541  10.418  3.2792 13.703  2.8463 -3.285653      4.342242  
1 1 1 12 3  37 o 37.145  1.0789 14.128  0.7634  13.941  1.2875  14.230  0.9480  36.836  1.7477 37.454  1.2656 -0.6187820     2.157807  
1 1 1 12 3  38 o 24.330  1.2985 5.9714  0.6236  7.4048  0.9730  4.9721  0.8124  26.752  1.8185 21.907  1.8541 4.845022       2.597012  
1 1 1 12 3  39 o 18.590  1.5523 3.7077  0.5754  3.3711  0.8078  4.0543  0.8199  17.681  2.2845 19.499  2.1024 -1.817827      3.104659  
1 1 1 12 3  40 o 15.063  1.9193 2.5763  0.5652  2.4011  0.7964  2.7542  0.8023  14.362  2.8740 15.765  2.5447 -1.403031      3.838620  
1 1 1 12 3  41 o 16.171  1.8525 3.0024  0.5776  2.5239  0.8173  3.4799  0.8164  14.576  2.9066 17.766  2.2977 -3.190612      3.705088  
1 1 1 12 3  42 o 5.7377  1.9327 -0.7047 0.6000  -1.0032 0.7896  -0.2968 0.9229  5.0569  2.4587 6.4185  2.9826 -1.361609      3.865391  
1 1 1 12 3  43 o 15.049  2.5022 3.2778  0.8534  1.5203  1.1813  5.1962  1.2342  9.9313  3.9600 20.167  3.0599 -10.23614      5.004485  
1 1 1 12 3  44 o 6.9408  2.1072 -0.3056 0.6003  -1.4885 0.7825  1.3866  0.9359  4.4456  2.2136 9.4359  3.5862 -4.990302      4.214401  
1 1 1 12 4  0  o 89.777  1.1762 80.648  2.1112  80.648  2.1112  80.648  2.1112  89.777  1.1762 89.777  1.1762 0.000000       0.000000  
1 1 1 12 4  1  f 42.562  1.0013 0.0000  0.0000  ?       ?       18.118  0.8523  ?       ?      42.562  1.0013 ?              ?         
1 1 1 12 4  2  o 124.828 0.9783 155.743 2.3984  156.459 3.7703  155.257 3.1083  125.065 1.5073 124.590 1.2474 0.4758301      1.956565  
1 1 1 12 4  3  o 202.211 1.5004 407.019 5.8914  417.875 9.6134  400.491 7.4555  204.346 2.3523 200.077 1.8631 4.268539       3.000732  
1 1 1 12 4  4  o 88.717  0.7382 78.790  1.2551  78.469  2.0987  78.969  1.5660  88.574  1.1847 88.859  0.8811 -0.2853851     1.476484  
1 1 1 12 4  5  o 94.350  0.7435 88.938  1.4021  92.208  2.0226  85.914  1.9455  96.017  1.0533 92.682  1.0495 3.334831       1.486919  
1 1 1 12 4  6  o 214.792 1.4205 461.625 6.1021  463.189 8.6650  460.087 8.5948  215.152 2.0137 214.431 2.0041 0.7211456      2.841024  
1 1 1 12 4  7  o 222.931 1.4711 497.067 6.5553  504.652 9.4568  490.051 9.0950  224.565 2.1056 221.296 2.0549 3.268890       2.942147  
1 1 1 12 4  8  f 180.826 1.2160 327.058 4.3963  323.858 6.1303  330.446 6.3082  179.916 1.7036 181.735 1.7356 -1.818939      2.431982  
1 1 1 12 4  9  o 30.619  1.0074 9.3598  0.6162  9.7935  0.8976  8.9733  0.8474  31.289  1.4345 29.950  1.4147 1.338747       2.014705  
1 1 1 12 4  10 o 54.529  0.8230 29.734  0.8973  28.746  1.2586  30.756  1.2797  53.608  1.1739 55.451  1.1539 -1.843121      1.646073  
1 1 1 12 4  11 o 100.057 0.9533 100.147 1.9066  99.886  2.6510  100.428 2.7440  99.923  1.3265 100.192 1.3694 -0.2692947     1.906530  
1 1 1 12 4  12 o 151.025 0.9894 228.734 2.9731  233.940 4.0331  222.537 4.4001  152.916 1.3187 149.134 1.4752 3.782013       1.978710  
1 1 1 12 4  13 o 47.686  0.6196 22.667  0.5593  22.507  0.6865  22.983  0.9644  47.438  0.7235 47.933  1.0060 -0.4953117     1.239145  
1 1 1 12 4  14 o 181.021 1.1046 327.880 3.8629  327.676 4.8684  328.226 6.3469  180.964 1.3451 181.079 1.7525 -0.1143951     2.209243  
1 1 1 12 4  15 o 90.618  0.7130 82.388  1.2790  83.928  1.7003  80.381  1.9409  91.599  0.9281 89.637  1.0827 1.961678       1.426036  
1 1 1 12 4  16 o 129.458 0.8879 167.843 2.2733  168.688 3.0030  166.709 3.4792  129.846 1.1564 129.070 1.3478 0.7756653      1.775860  
1 1 1 12 4  17 o 57.541  0.6648 32.856  0.7474  31.922  0.9533  34.346  1.2042  56.490  0.8438 58.591  1.0276 -2.101093      1.329640  
1 1 1 12 4  18 o 70.672  0.6767 50.122  0.9438  50.942  1.2435  49.007  1.4495  71.359  0.8713 69.985  1.0356 1.374313       1.353360  
1 1 1 12 4  19 o 62.743  0.7702 37.926  0.8399  36.522  0.9633  42.376  1.7153  60.423  0.7971 65.064  1.3181 -4.641579      1.540401  
1 1 1 12 4  20 o 121.597 1.0579 147.579 2.5061  145.942 3.1922  150.209 4.0461  120.740 1.3219 122.454 1.6521 -1.714371      2.115878  
1 1 1 12 4  21 o 98.765  0.8945 97.361  1.6478  96.862  1.9951  98.432  2.9229  98.386  1.0139 99.145  1.4740 -0.7583618     1.789087  
1 1 1 12 4  22 f 74.983  0.8014 55.534  1.0643  54.699  1.2393  57.880  2.0775  73.940  0.8380 76.027  1.3663 -2.087067      1.602840  
1 1 1 12 4  23 o 20.334  1.2880 4.0656  0.5179  3.6335  0.6734  4.6913  0.8103  19.038  1.7685 21.629  1.8732 -2.591087      2.576077  
1 1 1 12 4  24 o 100.458 0.7972 100.851 1.5777  100.073 2.0568  101.963 2.4594  99.996  1.0284 100.919 1.2185 -0.9232941     1.594470  
1 1 1 12 4  25 o 19.141  1.3358 3.6771  0.5109  3.4740  0.7196  3.8835  0.7254  18.606  1.9337 19.675  1.8434 -1.069000      2.671550  
1 1 1 12 4  26 o 14.965  2.0205 2.3776  0.5943  3.9940  0.8642  0.9273  0.8186  19.940  2.1669 9.9886  3.4109 9.951864       4.041018  
1 1 1 12 4  27 o 99.808  0.8687 99.762  1.7338  101.311 2.4811  98.284  2.4238  100.564 1.2336 99.052  1.2235 1.512245       1.737444  
1 1 1 12 4  28 o 57.780  0.7883 33.225  0.8981  34.681  1.4052  32.219  1.1678  58.836  1.1942 56.723  1.0294 2.112743       1.576576  
1 1 1 12 4  29 o 18.812  1.7618 3.5808  0.6588  3.1003  0.9234  4.0790  0.9403  17.513  2.6364 20.111  2.3378 -2.597946      3.523637  
1 1 1 12 4  30 o 19.363  1.4709 3.7789  0.5691  4.0007  0.8123  3.5649  0.7977  19.925  2.0383 18.802  2.1213 1.122568       2.941866  
1 1 1 12 4  31 o 27.726  1.1118 7.7220  0.6147  8.5498  0.8833  6.9448  0.8559  29.171  1.5141 26.281  1.6284 2.889795       2.223546  
1 1 1 12 4  32 o 6.3704  2.0204 -0.4598 0.5522  0.0210  0.7852  -0.9303 0.7767  7.2345  3.0827 5.5063  2.6126 1.728270       4.040823  
1 1 1 12 4  33 o 41.282  1.0444 16.798  0.8183  16.032  0.9990  18.360  1.4264  39.928  1.2509 42.636  1.6728 -2.707645      2.088807  
1 1 1 12 4  34 o 11.369  2.1317 1.3679  0.5818  2.3718  0.7852  0.1464  0.8662  14.942  2.7289 7.7947  3.2756 7.147697       4.263411  
1 1 1 12 4  35 o 42.662  0.8451 18.339  0.7208  19.128  1.0326  17.589  1.0065  43.559  1.1853 41.764  1.2050 1.795200       1.690260  
1 1 1 12 4  36 o 29.306  1.0472 8.7381  0.6137  8.6875  0.8736  8.7875  0.8624  29.217  1.4950 29.394  1.4669 -0.1771526     2.094466  
1 1 1 12 4  37 o 9.3776  2.3786 0.8322  0.5704  1.2020  0.8731  0.5570  0.7533  10.494  3.5228 8.2608  3.1969 2.233479       4.757101  
1 1 1 12 4  38 o 31.201  1.2068 9.8730  0.7168  10.603  1.2347  9.5023  0.8802  31.919  1.9341 30.483  1.4438 1.436848       2.413623  
1 1 1 12 4  39 o 20.144  1.4475 4.3080  0.5803  4.9138  0.8425  3.7612  0.8004  21.541  1.9555 18.746  2.1347 2.794889       2.895036  
1 1 1 12 4  40 f 20.671  1.4384 4.5997  0.5893  3.9227  0.8315  5.2826  0.8352  19.030  2.1848 22.313  1.8715 -3.282972      2.876803  
1 1 1 12 4  41 o 10.293  2.0873 1.1834  0.5539  0.0677  0.7868  2.2797  0.7799  6.7819  2.9882 13.805  2.9152 -7.022877      4.174665  
1 1 1 12 4  42 o 8.7325  2.2416 0.5228  0.6442  -0.8816 0.9087  1.9419  0.9135  5.6368  2.7162 11.828  3.5667 -6.191481      4.483150  
1 1 1 12 4  43 o 6.7519  2.2144 -0.1268 0.6516  0.3256  1.1710  -0.3296 0.7842  7.7114  3.5011 5.7923  2.7121 1.919075       4.428722  
1 1 1 12 4  44 o 9.5678  2.4152 1.2793  0.6145  0.6440  0.8088  2.1470  0.9451  7.5079  3.1606 11.628  3.6530 -4.119737      4.830484  
1 1 1 12 5  0  o 248.990 2.3034 620.340 11.468  620.340 11.468  620.340 11.468  248.990 2.3034 248.990 2.3034 0.000000       0.000000  
1 1 1 12 5  1  o 62.570  1.0969 0.0000  0.0000  ?       ?       39.156  1.3726  ?       ?      62.570  1.0969 ?              ?         
1 1 1 12 5  2  o 39.657  0.8427 15.742  0.6672  15.526  0.9694  15.936  0.9196  39.399  1.2302 39.916  1.1519 -0.5171509     1.685370  
1 1 1 12 5  3  o 245.415 1.6058 602.680 7.8812  599.575 11.060  605.884 11.234  244.774 2.2591 246.057 2.2828 -1.282684      3.211673  
1 1 1 12 5  4  o 155.218 1.0569 240.969 3.2807  243.046 4.6867  238.974 4.5938  155.874 1.5034 154.563 1.4861 1.310684       2.113878  
1 1 1 12 5  5  o 366.786 2.3697 1347.61 17.383  1345.78 24.536  1349.46 24.631  366.537 3.3470 367.035 3.3554 -0.4984741     4.739325  
1 1 1 12 5  6  o 169.333 1.1439 286.793 3.8729  284.327 5.4039  289.398 5.5535  168.585 1.6027 170.081 1.6326 -1.495438      2.287817  
1 1 1 12 5  7  o 97.923  0.8061 97.173  1.5201  100.895 1.9276  91.051  2.4721  100.439 0.9596 95.407  1.2955 5.031631       1.612224  
1 1 1 12 5  8  o 79.589  0.6407 63.489  1.0152  64.921  1.3806  61.804  1.4981  80.568  0.8568 78.609  0.9529 1.959282       1.281439  
1 1 1 12 5  9  o 221.932 1.3721 493.448 6.0445  497.456 8.0859  488.372 9.1000  222.965 1.8133 220.900 2.0598 2.065689       2.744195  
1 1 1 12 5  10 f 25.949  0.8310 6.6217  0.4255  6.0838  0.5505  7.4202  0.6707  24.662  1.1161 27.236  1.2313 -2.573555      1.661911  
1 1 1 12 5  11 o 61.527  1.0075 37.996  1.0120  38.086  1.1402  37.663  2.1972  61.707  0.9239 61.346  1.7908 0.3613014      2.015069  
1 1 1 12 5  12 o 99.714  0.8909 99.310  1.6961  98.930  2.1035  100.017 2.8675  99.448  1.0576 99.980  1.4340 -0.5315475     1.781831  
1 1 1 12 5  13 o 153.266 1.2209 230.989 3.5348  222.994 4.3029  247.582 6.1988  149.281 1.4412 157.252 1.9710 -7.970535      2.441704  
1 1 1 12 5  14 o 120.108 0.8321 144.398 1.9693  144.742 2.5749  143.914 3.0568  120.285 1.0703 119.931 1.2744 0.3542480      1.664236  
1 1 1 12 5  15 f 54.491  0.6229 29.421  0.6415  28.864  0.7841  30.550  1.1158  53.720  0.7298 55.262  1.0096 -1.542259      1.245703  
1 1 1 12 5  16 o 67.751  0.6358 45.916  0.8241  45.914  1.0254  45.920  1.3846  67.752  0.7568 67.750  1.0218 0.2349854E-02  1.271555  
1 1 1 12 5  17 o 146.923 0.9375 216.460 2.6705  217.723 3.3892  214.391 4.3368  147.506 1.1488 146.341 1.4817 1.164993       1.874936  
1 1 1 12 5  18 f 105.778 0.7567 112.003 1.5435  112.115 1.9412  111.810 2.5452  105.859 0.9169 105.697 1.2040 0.1623688      1.513359  
1 1 1 12 5  19 o 73.717  0.6919 54.490  1.0068  55.121  1.3256  53.629  1.5476  74.226  0.8929 73.207  1.0570 1.018883       1.383708  
1 1 1 12 5  20 o 82.447  0.8289 68.390  1.2790  69.054  1.5592  67.024  2.2363  83.076  0.9384 81.819  1.3666 1.256294       1.657789  
1 1 1 12 5  21 o 70.466  0.8789 49.725  1.1966  49.623  1.9638  49.785  1.5091  70.400  1.3948 70.532  1.0698 -0.1325302     1.757820  
1 1 1 12 5  22 o 74.664  0.7689 55.788  1.1480  56.530  1.6370  55.070  1.6104  75.152  1.0892 74.176  1.0856 0.9762497      1.537752  
1 1 1 12 5  23 o 33.371  1.0697 10.948  0.7026  10.071  0.9024  12.297  1.1194  31.710  1.4229 35.033  1.5977 -3.323465      2.139472  
1 1 1 12 5  24 o 23.850  1.0884 5.7017  0.5189  5.8750  0.7310  5.5257  0.7367  24.217  1.5093 23.484  1.5686 0.7327366      2.176800  
1 1 1 12 5  25 o 55.168  0.7447 30.432  0.8101  30.261  1.0590  30.674  1.2577  54.986  0.9630 55.351  1.1361 -0.3649254     1.489330  
1 1 1 12 5  26 o 44.479  0.9776 19.222  0.8427  17.574  1.0498  22.207  1.4129  41.887  1.2531 47.070  1.5008 -5.183002      1.955206  
1 1 1 12 5  27 f 41.897  0.9330 17.585  0.7814  17.489  1.0863  17.688  1.1247  41.779  1.3001 42.015  1.3385 -0.2353630     1.865930  
1 1 1 12 5  28 o 46.907  0.8370 22.099  0.7746  22.383  1.0190  21.710  1.1922  47.272  1.0778 46.541  1.2809 0.7317848      1.673969  
1 1 1 12 5  29 f 64.448  0.8348 41.599  1.0754  40.792  1.4915  42.473  1.5520  63.798  1.1689 65.097  1.1921 -1.299030      1.669547  
1 1 1 12 5  30 o 28.231  1.1050 8.0472  0.6202  8.9560  0.8709  7.1119  0.8835  29.865  1.4581 26.597  1.6609 3.268124       2.210087  
1 1 1 12 5  31 o 66.025  0.7387 43.694  0.9754  43.686  1.3715  43.703  1.3873  66.019  1.0387 66.031  1.0505 -0.1176453E-01 1.477332  
1 1 1 12 5  32 o 30.882  1.1379 9.6584  0.6967  10.033  0.9369  9.1951  1.0420  31.573  1.4838 30.192  1.7257 1.381292       2.275851  
1 1 1 12 5  33 o 13.546  2.3598 2.0618  0.6298  2.3480  0.7928  1.5725  1.0367  14.890  2.7657 12.202  3.8244 2.687989       4.719651  
1 1 1 12 5  34 o 33.397  0.9643 11.185  0.6417  12.642  0.9440  9.9329  0.8748  35.414  1.3328 31.379  1.3940 4.035286       1.928631  
1 1 1 12 5  35 o 18.602  1.4952 3.5631  0.5551  3.3456  0.7912  3.7739  0.7790  18.022  2.1951 19.182  2.0307 -1.159279      2.990307  
1 1 1 12 5  36 o 6.1842  1.9449 -0.3658 0.5127  -0.9633 0.7331  0.2063  0.7174  5.1478  2.4705 7.2206  3.0045 -2.072832      3.889767  
1 1 1 12 5  37 f 27.476  1.0878 7.7234  0.5970  7.5369  0.8596  7.8971  0.8297  27.137  1.5839 27.814  1.4915 -0.6770382     2.175611  
1 1 1 12 5  38 o 11.625  2.2819 1.6864  0.6184  0.5022  1.0425  2.3292  0.7681  8.7923  3.6379 14.457  2.7556 -5.664673      4.563758  
1 1 1 12 5  39 o 13.250  2.1217 2.0621  0.5489  2.0967  0.7932  2.0302  0.7604  13.335  3.0407 13.166  2.9599 0.1685886      4.243412  
1 1 1 12 5  40 o 6.7136  2.0530 -0.0436 0.5417  -0.6620 0.7732  0.5524  0.7591  5.5356  2.6171 7.8917  3.1638 -2.356074      4.105966  
1 1 1 12 5  41 o 7.4001  2.1929 0.3733  0.5478  0.2709  0.7784  0.4737  0.7711  7.1650  3.0617 7.6352  3.1402 -0.4701838     4.385773  
1 1 1 12 5  42 o 15.145  2.2229 2.9125  0.6634  2.3930  0.9349  3.4394  0.9416  13.321  3.4736 16.968  2.7747 -3.646866      4.445747  
1 1 1 12 5  43 o 6.0538  2.0044 -0.2931 0.5974  -0.2825 0.9254  -0.3007 0.7823  6.2885  2.9448 5.8190  2.7202 0.4695187      4.008891  
1 1 1 12 6  0  o 54.022  0.9369 29.212  1.0115  29.212  1.0115  29.212  1.0115  54.022  0.9369 54.022  0.9369 0.000000       0.000000  
1 1 1 12 6  1  o 86.998  0.7293 75.654  1.2684  74.240  1.7627  77.172  1.8264  86.156  1.0230 87.841  1.0396 -1.684837      1.458524  
1 1 1 12 6  2  o 230.593 1.3151 531.984 6.0648  529.998 8.5297  534.016 8.6250  230.158 1.8530 231.028 1.8667 -0.8699188     2.630227  
1 1 1 12 6  3  o 52.576  0.5327 27.585  0.5593  26.612  0.7660  28.697  0.8186  51.585  0.7424 53.567  0.7641 -1.982712      1.065363  
1 1 1 12 6  4  o 112.933 0.7162 127.518 1.6171  126.087 2.2527  129.039 2.3227  112.280 1.0032 113.586 1.0224 -1.306595      1.432381  
1 1 1 12 6  5  o 72.530  0.6203 52.675  0.8884  53.010  1.1689  52.217  1.3669  72.804  0.8028 72.256  0.9459 0.5474930      1.240649  
1 1 1 12 6  6  o 89.613  0.6810 80.599  1.2118  82.908  1.6330  77.770  1.8076  91.047  0.8968 88.179  1.0250 2.868279       1.361921  
1 1 1 12 6  7  o 117.883 0.7962 139.249 1.8695  142.033 2.5455  135.990 2.7545  119.165 1.0681 116.600 1.1812 2.565147       1.592453  
1 1 1 12 6  8  o 125.898 0.7847 158.523 1.9756  159.728 2.8182  157.358 2.7703  126.368 1.1151 125.428 1.1043 0.9406433      1.569382  
1 1 1 12 6  9  o 75.101  0.5898 56.411  0.8858  56.605  1.2468  56.214  1.2588  75.231  0.8287 74.970  0.8395 0.2608795      1.179621  
1 1 1 12 6  10 o 111.379 0.7518 124.284 1.6066  124.794 2.0085  123.379 2.6769  111.701 0.8990 111.057 1.2052 0.6434555      1.503591  
1 1 1 12 6  11 o 48.792  0.6286 23.974  0.5871  24.385  0.7344  23.246  0.9773  49.377  0.7437 48.207  1.0136 1.169987       1.257178  
1 1 1 12 6  12 o 71.186  1.0072 52.905  1.2410  55.331  1.4505  46.282  2.3971  74.374  0.9751 67.999  1.7626 6.375114       2.014369  
1 1 1 12 6  13 o 87.798  0.7643 76.918  1.1839  76.699  1.3795  77.532  2.3064  87.569  0.7877 88.027  1.3101 -0.4582825     1.528638  
1 1 1 12 6  14 o 104.060 0.8338 108.703 1.5618  109.180 1.8453  107.498 2.9324  104.475 0.8831 103.646 1.4146 0.8295517      1.667665  
1 1 1 12 6  15 o 54.954  0.6919 30.020  0.7542  28.809  0.9964  31.645  1.1542  53.665  0.9284 56.242  1.0261 -2.577423      1.383742  
1 1 1 12 6  16 o 113.838 0.8098 129.894 1.8191  131.089 2.3911  128.253 2.8027  114.466 1.0445 113.210 1.2378 1.256226       1.619627  
1 1 1 12 6  17 o 83.142  0.6971 69.121  1.1339  68.963  1.4583  69.362  1.8032  83.027  0.8782 83.258  1.0829 -0.2304382     1.394242  
1 1 1 12 6  18 o 86.770  0.6876 75.630  1.1521  76.501  1.4558  74.172  1.8848  87.447  0.8324 86.093  1.0946 1.353806       1.375143  
1 1 1 12 6  19 o 139.907 0.9134 195.486 2.4564  194.306 3.0709  197.582 4.0931  139.342 1.1019 140.472 1.4569 -1.130600      1.826710  
1 1 1 12 6  20 o 105.879 0.7702 111.488 1.5578  109.864 1.9284  114.537 2.6428  104.788 0.9201 106.970 1.2353 -2.182541      1.540340  
1 1 1 12 6  21 o 54.038  0.7256 29.343  0.7771  30.214  1.0407  28.245  1.1683  54.951  0.9470 53.124  1.0996 1.826515       1.451193  
1 1 1 12 6  22 o 98.294  0.8525 96.731  1.6758  95.706  2.3692  97.757  2.3707  97.772  1.2116 98.816  1.1995 -1.043427      1.704950  
1 1 1 12 6  23 o 10.798  1.8201 0.7918  0.4795  -0.1725 0.6022  2.4634  0.7928  5.9392  2.6157 15.657  2.5317 -9.717798      3.640276  
1 1 1 12 6  24 o 97.096  0.7958 94.252  1.5262  93.585  2.0030  95.176  2.3567  96.695  1.0357 97.497  1.2086 -0.8023911     1.591673  
1 1 1 12 6  25 o 14.440  2.2599 2.1958  0.6303  2.0997  0.9685  2.2663  0.8301  14.133  3.4515 14.746  2.9184 -0.6125088     4.519897  
1 1 1 12 6  26 o 50.471  0.9281 25.456  0.9222  25.898  1.4429  25.151  1.1990  50.832  1.4193 50.110  1.1964 0.7219543      1.856295  
1 1 1 12 6  27 o 65.171  0.7586 42.330  0.9761  43.736  1.5165  41.336  1.2755  66.084  1.1474 64.258  0.9925 1.826675       1.517101  
1 1 1 12 6  28 o 39.329  0.9148 15.505  0.7135  15.518  1.0814  15.495  0.9496  39.338  1.3745 39.321  1.2075 0.1725006E-01  1.829578  
1 1 1 12 6  29 o 18.536  1.7779 3.4803  0.6574  3.2328  0.9375  3.7198  0.9222  17.878  2.6219 19.194  2.4021 -1.316847      3.555895  
1 1 1 12 6  30 o 35.738  1.0129 12.794  0.7185  12.583  0.9552  13.069  1.0902  35.408  1.3489 36.067  1.5114 -0.6595955     2.025776  
1 1 1 12 6  31 o 26.605  1.4009 6.9553  0.7101  6.5624  0.8689  7.7455  1.2321  25.533  1.7014 27.676  2.2260 -2.142363      2.801786  
1 1 1 12 6  32 o 32.332  1.5740 11.085  0.8310  11.468  0.9455  9.7862  1.7426  33.761  1.4002 30.902  2.8195 2.859278       3.148076  
1 1 1 12 6  33 o 40.249  0.9508 16.416  0.7570  17.089  1.0116  15.558  1.1412  41.217  1.2272 39.281  1.4527 1.935444       1.901638  
1 1 1 12 6  34 o 9.2865  2.2247 0.6989  0.5712  1.4640  0.7727  -0.2228 0.8481  11.632  3.2161 6.9415  3.0747 4.690081       4.449398  
1 1 1 12 6  35 o 20.437  1.4848 4.3475  0.5993  4.7028  0.8097  3.9172  0.8911  21.427  1.8894 19.448  2.2910 1.979517       2.969623  
1 1 1 12 6  36 o 20.074  1.5594 4.0833  0.6129  3.0801  0.8050  5.4667  0.9453  17.165  2.3447 22.984  2.0565 -5.818298      3.118787  
1 1 1 12 6  37 o 10.702  2.3010 1.2845  0.5366  1.3850  0.7633  1.1864  0.7544  11.072  3.2415 10.332  3.2665 0.7392797      4.601938  
1 1 1 12 6  38 o 20.277  1.6623 4.3623  0.6412  4.4972  1.0920  4.2914  0.7921  20.314  2.6877 20.239  1.9569 0.7449722E-01  3.324614  
1 1 1 12 6  39 o 33.823  1.0513 11.865  0.7016  11.663  1.0778  12.014  0.9242  33.474  1.6099 34.172  1.3523 -0.6978798     2.102524  
1 1 1 12 6  40 o 8.8782  2.3244 0.8927  0.5472  0.9057  0.7823  0.8802  0.7656  8.9261  3.3048 8.8304  3.2694 0.9575653E-01  4.648715  
1 1 1 12 6  41 o 11.901  2.1925 1.7631  0.5744  2.6970  0.8286  0.8988  0.7971  15.001  2.8645 8.8024  3.3202 6.198186       4.385035  
1 1 1 12 6  42 o 13.023  2.5010 2.3226  0.6735  2.0531  0.9609  2.5827  0.9442  12.104  3.6598 13.942  3.4097 -1.838209      5.002069  
1 1 1 12 6  43 f 12.110  2.4484 2.1008  0.6197  2.1500  0.9441  2.0636  0.8213  12.024  3.6261 12.196  3.2908 -0.1719637     4.896743  
1 1 1 12 7  0  o 185.303 1.7745 343.549 6.5749  343.549 6.5749  343.549 6.5749  185.303 1.7745 185.303 1.7745 0.000000       0.000000  
1 1 1 12 7  1  o 121.737 0.7559 148.225 1.8404  148.029 2.5962  148.424 2.6092  121.656 1.0670 121.819 1.0710 -0.1625366     1.511780  
1 1 1 12 7  2  o 177.079 1.0349 313.675 3.6653  314.507 5.1944  312.850 5.1728  177.313 1.4647 176.845 1.4625 0.4676361      2.069895  
1 1 1 12 7  3  o 86.496  0.6005 74.826  1.0388  74.954  1.4664  74.697  1.4719  86.571  0.8469 86.422  0.8516 0.1487198      1.201022  
1 1 1 12 7  4  o 104.763 0.6777 109.695 1.4189  107.878 1.9634  111.680 2.0527  103.856 0.9453 105.671 0.9713 -1.814018      1.355325  
1 1 1 12 7  5  o 30.283  0.6159 9.1139  0.3718  8.4528  0.5015  9.9203  0.5539  29.072  0.8625 31.494  0.8793 -2.422525      1.231736  
1 1 1 12 7  6  o 178.968 1.0451 320.289 3.7390  324.753 5.3816  316.124 5.1986  180.172 1.4935 177.764 1.4622 2.408142       2.090112  
1 1 1 12 7  7  o 124.266 0.8917 153.908 2.2106  162.231 3.2694  146.898 3.0003  127.349 1.2836 121.183 1.2379 6.165878       1.783307  
1 1 1 12 7  8  o 61.445  0.6680 38.669  0.7496  40.093  0.9025  35.501  1.3463  63.315  0.7127 59.574  1.1299 3.740978       1.335905  
1 1 1 12 7  9  o 68.994  0.5956 47.938  0.7771  48.640  0.9582  46.591  1.3283  69.738  0.6870 68.250  0.9731 1.488571       1.191190  
1 1 1 12 7  10 f 91.749  0.6699 84.232  1.1682  84.307  1.4432  84.090  1.9897  91.811  0.7860 91.686  1.0850 0.1250381      1.339787  
1 1 1 12 7  11 o 26.993  0.8382 7.3073  0.4356  7.3567  0.5473  7.2221  0.7193  27.119  1.0091 26.867  1.3386 0.2521839      1.676300  
1 1 1 12 7  12 o 57.529  0.7450 32.595  0.7384  32.112  0.8473  34.120  1.5053  56.662  0.7477 58.397  1.2889 -1.734856      1.490034  
1 1 1 12 7  13 o 47.512  0.7623 22.586  0.5930  22.588  0.6684  22.578  1.2851  47.523  0.7032 47.501  1.3527 0.2206039E-01  1.524606  
1 1 1 12 7  14 o 42.309  0.7314 17.828  0.5305  17.753  0.6089  18.063  1.0808  42.130  0.7226 42.488  1.2718 -0.3576469     1.462783  
1 1 1 12 7  15 o 31.024  0.8955 9.9539  0.4741  10.271  0.5481  9.0123  0.9443  32.044  0.8553 30.005  1.5736 2.038612       1.791038  
1 1 1 12 7  16 o 151.003 1.0821 230.266 2.9948  233.318 3.5917  223.302 5.4250  152.695 1.1761 149.310 1.8167 3.384720       2.164158  
1 1 1 12 7  17 o 59.857  0.8209 36.598  0.9439  38.826  1.2014  33.003  1.5260  62.295  0.9643 57.420  1.3288 4.874657       1.641811  
1 1 1 12 7  18 o 107.358 0.7940 114.958 1.6664  113.556 2.1348  117.145 2.6659  106.531 1.0020 108.185 1.2321 -1.653908      1.588094  
1 1 1 12 7  19 o 38.623  0.8183 15.008  0.6287  16.053  0.8667  13.848  0.9135  40.052  1.0820 37.195  1.2280 2.856754       1.636655  
1 1 1 12 7  20 o 107.635 0.7732 116.273 1.6117  117.294 2.0435  114.595 2.6214  108.272 0.9437 106.998 1.2250 1.273575       1.546341  
1 1 1 12 7  21 f 53.082  0.6969 28.345  0.7091  28.724  0.8875  27.675  1.1791  53.582  0.8282 52.583  1.1212 0.9987335      1.393853  
1 1 1 12 7  22 o 108.777 0.8988 118.475 1.9553  117.950 2.7626  119.001 2.7678  108.535 1.2727 109.018 1.2694 -0.4827423     1.797543  
1 1 1 12 7  23 o 26.967  1.0970 7.1986  0.5866  6.6628  0.7707  7.9363  0.9043  25.790  1.4941 28.144  1.6065 -2.353325      2.193927  
1 1 1 12 7  24 o 29.445  1.1331 8.6767  0.6011  8.6588  0.7095  8.7223  1.1313  29.406  1.2064 29.483  1.9185 -0.7740784E-01 2.266264  
1 1 1 12 7  25 f 58.109  0.8938 33.730  1.0050  33.475  1.2676  34.161  1.6491  57.825  1.0961 58.393  1.4121 -0.5683670     1.787559  
1 1 1 12 7  26 o 71.823  0.7496 51.627  1.0700  51.890  1.6081  51.419  1.4332  71.982  1.1170 71.665  1.0000 0.3165665      1.499217  
1 1 1 12 7  27 o 55.198  0.7875 30.460  0.8583  30.179  1.1246  30.852  1.3281  54.901  1.0242 55.496  1.1966 -0.5956764     1.575082  
1 1 1 12 7  28 o 52.853  0.7469 27.970  0.7893  28.573  1.1306  27.397  1.1025  53.408  1.0584 52.297  1.0540 1.110748       1.493731  
1 1 1 12 7  29 o 48.416  0.9047 23.507  0.8759  24.110  1.2443  22.916  1.2330  49.031  1.2689 47.800  1.2898 1.231636       1.809339  
1 1 1 12 7  30 o 20.016  1.7638 4.1500  0.6835  2.9942  0.9729  5.2768  0.9606  17.163  2.8342 22.868  2.1002 -5.705015      3.527562  
1 1 1 12 7  31 o 37.506  1.2952 14.196  0.9639  11.949  1.3391  16.612  1.3886  34.404  1.9461 40.609  1.7098 -6.205280      2.590461  
1 1 1 12 7  32 o 49.993  0.9025 25.125  0.9018  25.229  1.3005  25.029  1.2516  50.088  1.2982 49.898  1.2541 0.1893654      1.805039  
1 1 1 12 7  33 o 26.038  1.2549 7.0231  0.6367  5.9958  0.9712  7.7972  0.8431  24.285  1.9996 27.791  1.5168 -3.505682      2.509821  
1 1 1 12 7  34 o 15.676  1.9156 2.5023  0.5797  3.1132  0.9220  2.1028  0.7456  17.337  2.6590 14.015  2.7584 3.322181       3.831266  
1 1 1 12 7  35 o 21.560  1.4409 4.6518  0.6119  5.6880  0.9725  3.9728  0.7872  23.479  2.0710 19.642  2.0040 3.837454       2.881806  
1 1 1 12 7  36 o 29.597  1.0385 8.9247  0.6145  8.8013  0.8768  9.0437  0.8615  29.387  1.4919 29.807  1.4451 -0.4193287     2.077015  
1 1 1 12 7  37 o 8.8986  2.3179 0.7350  0.5634  1.0665  0.7638  0.3395  0.8343  9.8953  3.2949 7.9019  3.2610 1.993449       4.635777  
1 1 1 12 7  38 f 7.8641  2.1685 0.0377  0.6037  -1.1877 0.8549  1.2569  0.8527  5.3426  2.5864 10.386  3.4813 -5.043056      4.336949  
1 1 1 12 7  39 o 13.173  2.5495 2.2139  0.6992  1.8222  1.0909  2.4871  0.9109  11.934  3.9375 14.411  3.2396 -2.476463      5.098936  
1 1 1 12 7  40 o 9.8490  2.3540 1.0758  0.5912  0.4444  0.7954  1.8550  0.8836  7.6642  3.1748 12.034  3.4764 -4.369573      4.707919  
1 1 1 12 7  41 o 19.080  2.2089 4.5706  0.7857  4.9236  1.0154  4.0438  1.2403  20.777  2.4435 17.382  3.6805 3.395018       4.417764  
1 1 1 12 7  42 o 8.8349  2.4927 0.9552  0.6672  1.0817  0.9241  0.8174  0.9643  9.1429  3.5404 8.5269  3.5101 0.6160030      4.985490  
1 1 1 12 7  43 o 6.5642  2.1280 -0.1293 0.6456  0.4458  0.9305  -0.6629 0.8964  7.4341  3.2630 5.6943  2.7326 1.739790       4.256057  
1 1 1 12 8  0  o 59.847  0.9147 35.844  1.0943  35.844  1.0943  35.844  1.0943  59.847  0.9147 59.847  0.9147 0.000000       0.000000  
1 1 1 12 8  1  o 186.317 1.0802 347.137 4.0236  351.751 5.7919  342.833 5.5936  187.512 1.5444 185.121 1.5108 2.390594       2.160488  
1 1 1 12 8  2  o 117.555 0.7360 138.201 1.7302  137.221 2.4244  139.219 2.4700  117.130 1.0349 117.980 1.0468 -0.8496933     1.472016  
1 1 1 12 8  3  o 257.740 1.4639 664.790 7.5460  666.865 10.717  662.749 10.627  258.138 2.0759 257.342 2.0647 0.7966919      2.927854  
1 1 1 12 8  4  f 124.569 0.9081 155.223 2.2623  154.921 3.2036  155.523 3.1952  124.448 1.2871 124.690 1.2813 -0.2418900     1.816120  
1 1 1 12 8  5  o 125.188 0.8314 156.491 2.0584  154.971 2.7094  158.565 3.1656  124.473 1.0883 125.904 1.2571 -1.430229      1.662804  
1 1 1 12 8  6  o 111.234 0.8959 121.313 1.6544  119.424 1.8675  128.197 3.5657  109.273 0.8545 113.195 1.5750 -3.921898      1.791896  
1 1 1 12 8  7  o 171.517 1.0461 294.422 3.4568  294.696 4.3422  293.947 5.7122  171.637 1.2650 171.396 1.6664 0.2404480      2.092103  
1 1 1 12 8  8  o 46.134  0.7836 19.605  0.5759  18.611  0.6357  24.149  1.3591  43.138  0.7369 49.130  1.3832 -5.992157      1.567245  
1 1 1 12 8  9  o 97.697  0.9022 92.224  1.5923  88.183  1.8651  103.087 3.0580  93.893  0.9932 101.501 1.5064 -7.607849      1.804357  
1 1 1 12 8  10 o 173.553 1.2133 305.208 3.8588  311.033 4.6343  292.042 6.9678  176.317 1.3142 170.788 2.0399 5.528290       2.426576  
1 1 1 12 8  11 o 59.537  0.5959 34.860  0.6491  34.020  0.7703  36.919  1.2054  58.322  0.6604 60.752  0.9920 -2.429340      1.191754  
1 1 1 12 8  12 o 62.472  0.7491 38.758  0.8093  38.480  0.9321  39.608  1.6310  62.027  0.7514 62.917  1.2962 -0.8902397     1.498180  
1 1 1 12 8  13 o 52.663  0.7567 27.547  0.6831  27.362  0.7835  28.132  1.3947  52.303  0.7490 53.023  1.3151 -0.7198334     1.513483  
1 1 1 12 8  14 o 81.501  0.6532 66.306  1.0087  66.009  1.2402  66.886  1.7339  81.237  0.7633 81.766  1.0603 -0.5291748     1.306467  
1 1 1 12 8  15 o 130.305 0.8567 169.638 2.1396  168.958 2.6659  170.870 3.5867  129.952 1.0257 130.659 1.3725 -0.7076874     1.713454  
1 1 1 12 8  16 f 75.796  0.6558 57.345  0.9414  57.068  1.1566  57.889  1.6201  75.531  0.7657 76.061  1.0650 -0.5298080     1.311689  
1 1 1 12 8  17 o 34.288  0.8786 11.852  0.5194  11.936  0.5995  11.599  1.0400  34.541  0.8678 34.034  1.5279 0.5064621      1.757111  
1 1 1 12 8  18 o 50.241  0.7481 25.361  0.6646  25.479  0.7769  25.040  1.2835  50.467  0.7697 50.015  1.2831 0.4524612      1.496261  
1 1 1 12 8  19 o 60.516  0.7441 35.888  0.7916  35.087  0.9164  38.242  1.5714  59.223  0.7736 61.809  1.2712 -2.585468      1.488102  
1 1 1 12 8  20 o 31.433  0.8747 9.9366  0.5355  10.100  0.6866  9.6824  0.8556  31.769  1.0807 31.097  1.3757 0.6718807      1.749421  
1 1 1 12 8  21 o 53.110  0.7189 28.307  0.7482  28.626  0.9688  27.836  1.1777  53.486  0.9056 52.734  1.1166 0.7519760      1.437703  
1 1 1 12 8  22 o 173.053 1.1431 300.256 3.9217  301.453 5.2181  298.702 5.9448  173.473 1.5040 172.633 1.7218 0.8398895      2.286180  
1 1 1 12 8  23 o 43.668  0.8914 19.036  0.7772  20.116  1.1400  18.097  1.0623  44.821  1.2717 42.514  1.2494 2.307304       1.782770  
1 1 1 12 8  24 o 76.614  0.8530 58.159  1.2160  57.124  1.4648  60.454  2.1809  75.547  0.9695 77.681  1.4037 -2.133743      1.705964  
1 1 1 12 8  25 o 75.002  0.7712 55.929  1.1336  54.419  1.4549  58.261  1.8086  73.732  0.9866 76.273  1.1856 -2.541183      1.542420  
1 1 1 12 8  26 o 31.329  1.0086 9.8646  0.6140  9.9539  0.7828  9.7218  0.9900  31.522  1.2416 31.135  1.5898 0.3870430      2.017254  
1 1 1 12 8  27 o 29.970  1.2012 9.1428  0.6809  9.4203  0.8436  8.6239  1.1535  30.652  1.3761 29.288  1.9692 1.364342       2.402388  
1 1 1 12 8  28 o 13.204  2.0942 1.8504  0.5408  1.5648  0.7814  2.1132  0.7494  12.186  3.1746 14.222  2.7320 -2.036160      4.188318  
1 1 1 12 8  29 o 55.442  0.8856 30.830  0.9814  32.360  1.3966  29.338  1.3793  56.804  1.2293 54.080  1.2752 2.723087       1.771291  
1 1 1 12 8  30 o 66.640  1.1669 46.018  1.2561  47.020  1.4174  42.356  2.7105  68.494  1.0347 64.786  2.0919 3.708313       2.333809  
1 1 1 12 8  31 o 38.515  0.9472 14.924  0.7244  15.040  0.9705  14.778  1.0886  38.696  1.2540 38.334  1.4200 0.3617783      1.894409  
1 1 1 12 8  32 o 9.1916  2.2604 0.7381  0.5376  0.2686  0.7694  1.1859  0.7515  7.7420  3.1526 10.641  3.2403 -2.899182      4.520889  
1 1 1 12 8  33 o 20.258  1.4153 4.2316  0.5603  3.2037  0.7901  5.2716  0.7947  17.707  2.2311 22.809  1.7422 -5.102009      2.830686  
1 1 1 12 8  34 o 11.296  2.2799 1.3903  0.5443  1.1782  0.7790  1.5927  0.7608  10.527  3.3183 12.065  3.1275 -1.538827      4.559870  
1 1 1 12 8  35 o 27.627  1.0855 7.7744  0.5996  7.7597  0.8592  7.7883  0.8372  27.595  1.5568 27.660  1.5133 -0.6503868E-01 2.171084  
1 1 1 12 8  36 o 9.9607  2.4102 1.0477  0.5786  0.9336  0.7931  1.1774  0.8461  9.5249  3.3484 10.397  3.4678 -0.8715677     4.820479  
1 1 1 12 8  37 o 20.744  1.4569 4.3988  0.5972  5.1495  0.9371  3.8854  0.7749  22.179  2.1126 19.308  2.0067 2.871321       2.913768  
1 1 1 12 8  38 o 16.968  1.7642 3.1158  0.5919  3.3549  0.9200  2.9470  0.7731  17.432  2.6389 16.504  2.3421 0.9283161      3.528328  
1 1 1 12 8  39 o 8.9169  2.6116 0.6499  0.6617  0.7835  1.4240  0.6131  0.7473  9.7234  4.1475 8.1105  3.1747 1.612825       5.223110  
1 1 1 12 8  40 o 11.322  2.4323 1.6090  0.5905  1.7794  0.9318  1.4947  0.7633  11.692  3.6180 10.953  3.2518 0.7390127      4.864628  
1 1 1 12 8  41 o 8.2011  2.4923 0.5578  0.7178  0.8681  1.1608  0.3657  0.9133  8.8815  3.7649 7.5207  3.2668 1.360750       4.984638  
1 1 1 12 8  42 o 9.5554  2.4106 1.2718  0.6130  0.7827  0.9543  1.6154  0.7999  8.3152  3.4629 10.796  3.3544 -2.480354      4.821227  
1 1 1 12 8  43 o 6.1878  2.0284 -0.1502 0.6036  -0.2951 0.9120  -0.0372 0.8053  6.1432  2.8851 6.2325  2.8519 -0.8924341E-01 4.056713  
1 1 1 12 9  0  o 170.959 1.4168 292.387 4.8435  292.387 4.8435  292.387 4.8435  170.959 1.4168 170.959 1.4168 0.000000       0.000000  
1 1 1 12 9  1  o 66.218  0.5262 43.849  0.6969  43.427  0.9792  44.282  0.9921  65.896  0.7430 66.541  0.7454 -0.6452560     1.052499  
1 1 1 12 9  2  o 22.865  0.6420 5.2279  0.2936  5.1633  0.4109  5.2953  0.4196  22.721  0.9042 23.010  0.9117 -0.2885189     1.284050  
1 1 1 12 9  3  o 120.219 0.7473 144.551 1.7966  143.967 2.5258  145.150 2.5561  119.973 1.0527 120.465 1.0609 -0.4918823     1.494549  
1 1 1 12 9  4  o 220.479 1.4726 486.151 6.4874  477.771 8.9537  495.411 9.4127  218.484 2.0491 222.474 2.1155 -3.990494      2.945138  
1 1 1 12 9  5  o 107.733 0.9658 115.104 1.9873  112.794 2.4565  119.480 3.3808  106.189 1.1567 109.278 1.5469 -3.089340      1.931520  
1 1 1 12 9  6  o 216.390 1.4467 468.706 6.2608  469.096 8.8637  468.318 8.8446  216.480 2.0472 216.301 2.0445 0.1793213      2.893304  
1 1 1 12 9  7  o 135.491 0.9799 183.653 2.6551  184.758 3.7827  182.579 3.7277  135.893 1.3918 135.090 1.3797 0.8031311      1.959760  
1 1 1 12 9  8  o 153.633 0.9546 236.219 2.8207  236.401 3.5346  235.899 4.6806  153.726 1.1496 153.541 1.5242 0.1846008      1.909162  
1 1 1 12 9  9  o 140.148 0.8892 196.859 2.3972  197.797 3.0074  195.223 3.9699  140.617 1.0694 139.680 1.4211 0.9363708      1.778465  
1 1 1 12 9  10 o 92.468  0.6719 85.376  1.1716  85.073  1.4337  85.984  2.0326  92.226  0.7773 92.710  1.0962 -0.4836426     1.343827  
1 1 1 12 9  11 o 71.816  0.7711 52.715  1.0134  54.488  1.2207  48.782  1.8180  73.808  0.8269 69.824  1.3018 3.983566       1.542266  
1 1 1 12 9  12 o 27.072  0.8852 7.3032  0.4694  7.1888  0.6033  7.4787  0.7473  26.806  1.1254 27.338  1.3668 -0.5321217     1.770441  
1 1 1 12 9  13 o 85.279  0.8581 72.110  1.3839  70.794  1.6925  74.766  2.4038  84.122  1.0060 86.435  1.3905 -2.312630      1.716283  
1 1 1 12 9  14 o 133.417 0.8696 177.785 2.2198  176.968 2.7596  179.282 3.7363  132.997 1.0375 133.837 1.3958 -0.8400574     1.739160  
1 1 1 12 9  15 o 33.122  0.7825 10.728  0.5028  10.020  0.6291  11.979  0.8365  31.647  0.9940 34.597  1.2089 -2.950262      1.565066  
1 1 1 12 9  16 o 54.731  0.6323 29.815  0.6459  29.547  0.7818  30.392  1.1466  54.349  0.7192 55.112  1.0402 -0.7633629     1.264623  
1 1 1 12 9  17 o 85.697  0.6857 73.025  1.1113  72.100  1.3611  74.876  1.9250  84.896  0.8016 86.499  1.1127 -1.603149      1.371401  
1 1 1 12 9  18 o 33.097  0.7990 11.044  0.4961  11.201  0.6068  10.728  0.8615  33.459  0.9068 32.735  1.3159 0.7239342      1.598071  
1 1 1 12 9  19 o 100.521 0.8460 101.409 1.5312  101.765 1.8091  100.511 2.8751  100.853 0.8969 100.189 1.4348 0.6633835      1.692098  
1 1 1 12 9  20 o 107.016 0.8852 113.907 1.6902  113.008 1.9801  116.321 3.2443  106.271 0.9316 107.761 1.5053 -1.490143      1.770310  
1 1 1 12 9  21 o 76.731  0.7886 58.890  1.0878  58.833  1.2826  59.034  2.0533  76.682  0.8363 76.780  1.3371 -0.9811401E-01 1.577128  
1 1 1 12 9  22 o 41.119  0.8183 16.952  0.6565  17.051  0.8420  16.799  1.0484  41.276  1.0200 40.961  1.2798 0.3154526      1.636514  
1 1 1 12 9  23 o 85.552  1.2047 73.845  1.9739  71.767  3.2830  75.022  2.4703  84.570  1.9410 86.535  1.4274 -1.964798      2.409312  
1 1 1 12 9  24 o 71.067  0.9587 50.520  1.3584  49.743  1.8430  51.444  2.0099  70.473  1.3076 71.660  1.4024 -1.186523      1.917435  
1 1 1 12 9  25 o 51.650  0.7638 26.460  0.7620  25.769  0.9543  27.676  1.2654  50.736  0.9405 52.563  1.2037 -1.826855      1.527570  
1 1 1 12 9  26 o 47.180  0.9409 22.981  0.7994  23.944  0.9547  20.723  1.4626  48.905  0.9760 45.455  1.6088 3.450039       1.881742  
1 1 1 12 9  27 o 47.430  0.8119 22.726  0.7458  23.317  0.9502  21.777  1.2037  48.253  0.9846 46.607  1.2913 1.645260       1.623878  
1 1 1 12 9  28 o 23.749  1.3570 5.8235  0.6261  6.5283  0.8277  4.8810  0.9572  25.494  1.6234 22.005  2.1750 3.488655       2.714026  
1 1 1 12 9  29 o 28.489  1.7652 8.0798  0.8999  7.9118  1.0536  8.5329  1.7303  28.028  1.8796 28.950  2.9883 -0.9226074     3.530334  
1 1 1 12 9  30 o 46.439  0.9912 21.870  0.8709  22.326  1.0765  21.006  1.4818  47.181  1.1408 45.696  1.6213 1.484764       1.982457  
1 1 1 12 9  31 o 72.922  0.7934 53.488  1.1482  52.510  1.7264  54.264  1.5375  72.304  1.1939 73.539  1.0453 -1.235146      1.586820  
1 1 1 12 9  32 o 36.251  0.9915 13.190  0.7112  12.899  0.9353  13.590  1.0952  35.796  1.3064 36.707  1.4918 -0.9104118     1.982988  
1 1 1 12 9  33 o 40.869  0.8531 16.798  0.6969  17.457  1.0038  16.186  0.9684  41.641  1.2053 40.096  1.2076 1.545094       1.706179  
1 1 1 12 9  34 o 7.2274  2.1158 0.1153  0.5223  -0.3106 0.7469  0.5228  0.7305  6.2570  2.8218 8.1978  3.1533 -1.940725      4.231516  
1 1 1 12 9  35 o 10.717  2.2517 1.2720  0.5195  1.1368  0.7442  1.4005  0.7256  10.220  3.2456 11.213  3.1219 -0.9926538     4.503353  
1 1 1 12 9  36 o 41.069  0.8514 17.096  0.6993  17.152  0.9941  17.040  0.9839  41.134  1.2084 41.004  1.1997 0.1301842      1.702806  
1 1 1 12 9  37 o 10.357  2.2584 1.2191  0.5183  1.0375  0.7335  1.4003  0.7327  9.6836  3.2287 11.031  3.1587 -1.347302      4.516821  
1 1 1 12 9  38 o 6.4607  2.0216 -0.0461 0.5163  -0.0659 0.7488  -0.0282 0.7128  6.4921  2.8807 6.4292  2.8370 0.6291342E-01  4.043144  
1 1 1 12 9  39 o 7.8604  2.3554 0.3280  0.6049  0.7357  1.0609  0.1317  0.7363  8.9318  3.6801 6.7890  2.9408 2.142785       4.710810  
1 1 1 12 9  40 o 11.734  2.5291 1.7965  0.6478  1.6401  0.9001  1.9646  0.9331  11.216  3.5703 12.252  3.5831 -1.035170      5.058287  
1 1 1 12 9  41 o 12.521  2.5360 2.1752  0.6789  2.5889  0.9664  1.7720  0.9540  13.852  3.4880 11.190  3.6822 2.662642       5.071939  
1 1 1 12 9  42 o 5.1327  1.7558 -0.8302 0.5532  -0.8463 0.7979  -0.8153 0.7676  5.1727  2.5032 5.0926  2.4629 0.8011675E-01  3.511654  
1 1 1 12 9  43 o 8.0080  2.2528 0.7689  0.5994  0.0258  0.8927  1.3790  0.8089  6.4805  2.9809 9.5356  3.3785 -3.055171      4.505599  
1 1 1 12 10 0  o 134.501 1.1563 180.973 3.1100  180.973 3.1100  180.973 3.1100  134.501 1.1563 134.501 1.1563 0.000000       0.000000  
1 1 1 12 10 1  o 32.424  0.5740 10.260  0.3532  9.7485  0.4307  11.310  0.6171  31.221  0.6898 33.627  0.9176 -2.405781      1.147928  
1 1 1 12 10 2  o 28.538  0.6386 7.9043  0.3134  8.6199  0.6467  7.6846  0.3584  29.356  1.1015 27.720  0.6464 1.635967       1.277171  
1 1 1 12 10 3  o 37.635  0.7000 14.165  0.5267  13.656  0.7398  14.689  0.7500  36.949  1.0011 38.322  0.9785 -1.372585      1.399926  
1 1 1 12 10 4  o 167.230 1.1548 279.839 3.8622  279.880 5.4600  279.798 5.4640  167.242 1.6324 167.217 1.6338 0.2479553E-01  2.309528  
1 1 1 12 10 5  o 24.025  0.9737 5.7701  0.4670  6.2763  0.6708  5.2941  0.6505  25.047  1.3391 23.003  1.4140 2.043743       1.947493  
1 1 1 12 10 6  o 115.052 0.8673 132.371 1.9952  130.443 2.7801  134.418 2.8650  114.189 1.2173 115.915 1.2358 -1.725960      1.734682  
1 1 1 12 10 7  o 140.547 1.0063 197.650 2.8286  197.182 3.9901  198.122 4.0105  140.380 1.4212 140.714 1.4250 -0.3339996     2.012580  
1 1 1 12 10 8  o 46.841  0.8979 21.742  0.8229  22.935  1.3232  20.989  1.0507  47.876  1.3819 45.805  1.1470 2.071735       1.795870  
1 1 1 12 10 9  o 78.053  0.8491 61.596  1.2935  64.154  1.6764  57.832  2.0335  80.082  1.0467 76.025  1.3374 4.056969       1.698274  
1 1 1 12 10 10 f 24.757  0.8251 6.0830  0.3644  6.0249  0.4266  6.2396  0.7007  24.543  0.8690 24.971  1.4029 -0.4281902     1.650295  
1 1 1 12 10 11 o 53.116  0.5822 28.366  0.5545  28.552  0.6539  27.889  1.0462  53.431  0.6119 52.801  0.9907 0.6295509      1.164427  
1 1 1 12 10 12 o 35.649  0.6717 12.641  0.4354  12.540  0.5164  12.887  0.8098  35.409  0.7292 35.889  1.1282 -0.4803200     1.343330  
1 1 1 12 10 13 o 41.787  0.8193 18.157  0.5639  18.718  0.6422  16.269  1.1778  43.259  0.7423 40.316  1.4608 2.942940       1.638541  
1 1 1 12 10 14 o 38.612  0.6689 14.695  0.4665  14.410  0.5493  15.430  0.8837  37.956  0.7236 39.268  1.1252 -1.312763      1.337816  
1 1 1 12 10 15 o 46.888  0.6407 21.551  0.5474  20.947  0.6472  23.069  1.0262  45.762  0.7071 48.015  1.0687 -2.252831      1.281434  
1 1 1 12 10 16 o 59.175  0.7116 34.587  0.7280  34.152  0.8373  35.935  1.4737  58.431  0.7165 59.919  1.2298 -1.488682      1.423263  
1 1 1 12 10 17 o 68.980  0.6480 47.485  0.8430  47.241  1.0313  47.976  1.4633  68.720  0.7504 69.240  1.0567 -0.5200577     1.296004  
1 1 1 12 10 18 o 13.654  1.5755 1.7806  0.4110  1.5905  0.5009  2.1727  0.7192  12.596  1.9884 14.712  2.4443 -2.116652      3.150940  
1 1 1 12 10 19 o 156.547 0.9995 245.247 3.0138  244.792 3.7816  246.038 4.9896  156.378 1.2091 156.716 1.5919 -0.3382568     1.999059  
1 1 1 12 10 20 o 30.618  1.2142 9.3856  0.7435  9.3856  0.7435  ?       ?       30.618  1.2142 ?       ?      ?              ?         
1 1 1 12 10 21 o 75.595  0.6964 57.180  1.0068  57.160  1.2524  57.217  1.6929  75.585  0.8284 75.606  1.1195 -0.2156067E-01 1.392730  
1 1 1 12 10 22 o 40.560  1.1333 17.035  0.7929  17.613  0.9221  15.396  1.5531  41.947  1.0991 39.173  1.9824 2.773758       2.266698  
1 1 1 12 10 23 o 50.926  1.1135 26.233  1.0429  26.612  1.2545  25.384  1.8764  51.552  1.2168 50.301  1.8651 1.250519       2.226946  
1 1 1 12 10 24 o 115.714 1.3012 135.559 2.6780  131.760 5.1011  137.004 3.1464  114.490 2.2277 116.938 1.3453 -2.447670      2.602443  
1 1 1 12 10 25 o 44.773  0.8314 20.133  0.7316  20.384  0.9533  19.773  1.1410  45.120  1.0564 44.425  1.2842 0.6953926      1.662861  
1 1 1 12 10 26 o 24.147  1.2567 5.6903  0.5982  4.7059  0.7761  7.1309  0.9389  21.646  1.7928 26.648  1.7617 -5.001865      2.513473  
1 1 1 12 10 27 o 27.806  1.1522 8.0508  0.6120  8.9845  0.7879  6.6314  0.9715  29.933  1.3162 25.679  1.8917 4.254156       2.304481  
1 1 1 12 10 28 o 12.155  2.2103 1.6477  0.6206  2.4156  0.7761  0.2869  1.0332  15.452  2.5115 8.8589  3.6379 6.592732       4.420622  
1 1 1 12 10 29 o 16.329  2.3006 2.7725  0.7170  2.5406  0.9350  3.1036  1.1173  15.521  3.1218 17.137  3.3801 -1.616562      4.601167  
1 1 1 12 10 30 o 10.373  2.4214 1.0088  0.5886  0.6937  0.7785  1.4294  0.8993  9.0447  3.3034 11.701  3.5411 -2.656501      4.842723  
1 1 1 12 10 31 o 13.867  2.0652 2.0467  0.5554  2.2938  0.7966  1.8130  0.7747  14.722  2.8063 13.013  3.0305 1.708684       4.130323  
1 1 1 12 10 32 f 45.927  0.8071 21.210  0.7413  20.774  1.0476  21.648  1.0490  45.451  1.1524 46.403  1.1303 -0.9514771     1.614236  
1 1 1 12 10 33 o 22.228  1.2865 5.0243  0.5719  4.9624  0.8061  5.0871  0.8115  22.089  1.8248 22.367  1.8140 -0.2779331     2.573018  
1 1 1 12 10 34 f 26.152  1.1263 6.9708  0.5889  6.8401  0.8391  7.0977  0.8265  25.902  1.6198 26.402  1.5653 -0.4999371     2.252539  
1 1 1 12 10 35 o 22.584  1.2603 5.2394  0.5692  5.2865  0.8041  5.1921  0.8059  22.689  1.7720 22.479  1.7926 0.2102699      2.520629  
1 1 1 12 10 36 o 33.616  0.9548 11.501  0.6419  11.230  0.9017  11.778  0.9139  33.212  1.3574 34.019  1.3433 -0.8068504     1.909691  
1 1 1 12 10 37 o 18.385  1.5142 3.5866  0.5567  3.5814  0.7938  3.5915  0.7809  18.362  2.1615 18.408  2.1212 -0.4570770E-01 3.028482  
1 1 1 12 10 38 o 12.889  2.1377 1.9554  0.5420  2.1273  0.7838  1.7979  0.7503  13.465  2.9890 12.313  3.0571 1.152786       4.275497  
1 1 1 12 10 39 o 7.1950  2.1770 0.1899  0.5830  -0.3936 0.9181  0.5842  0.7546  6.4565  2.9904 7.9334  3.1645 -1.476934      4.353907  
1 1 1 12 10 40 o 20.040  1.9041 4.5440  0.7521  5.4438  1.1942  3.9526  0.9681  21.560  2.7696 18.520  2.6138 3.040194       3.808261  
1 1 1 12 10 41 f 6.8773  2.1624 0.1039  0.5886  0.2995  0.9110  -0.0363 0.7711  7.3926  3.2367 6.3620  2.8682 1.030585       4.324704  
1 1 1 12 10 42 o 5.7635  1.8986 -0.3060 0.5367  -0.5812 0.7511  -0.0188 0.7671  5.3059  2.5353 6.2211  2.8269 -0.9152465     3.797276  
1 1 1 12 11 0  o 206.587 1.9606 427.109 8.0990  427.109 8.0990  427.109 8.0990  206.587 1.9606 206.587 1.9606 0.000000       0.000000  
1 1 1 12 11 1  o 13.504  1.0951 1.9192  0.2311  1.6745  0.5142  1.9811  0.2587  12.934  1.9879 14.074  0.9191 -1.140005      2.190102  
1 1 1 12 11 2  o 66.343  0.6579 43.987  0.8723  44.998  1.2619  43.061  1.2072  67.073  0.9407 65.613  0.9200 1.459221       1.315751  
1 1 1 12 11 3  o 40.842  0.6719 16.683  0.5487  16.777  0.7855  16.593  0.7667  40.954  0.9590 40.730  0.9412 0.2242126      1.343702  
1 1 1 12 11 4  o 128.043 0.9397 163.652 2.4012  158.563 3.2716  169.595 3.5355  125.892 1.2994 130.195 1.3578 -4.302879      1.879333  
1 1 1 12 11 5  o 153.600 1.0777 236.070 3.3104  237.524 4.7218  234.665 4.6424  154.064 1.5324 153.136 1.5158 0.9288330      2.155423  
1 1 1 12 11 6  o 103.260 1.0190 104.358 2.0442  97.517  2.5642  116.285 3.3860  98.725  1.2987 107.794 1.5706 -9.069313      2.037969  
1 1 1 12 11 7  o 123.123 0.9166 151.664 2.2569  152.661 3.2134  150.694 3.1705  123.522 1.3008 122.724 1.2917 0.7976074      1.833174  
1 1 1 12 11 8  o 86.578  0.7516 74.956  1.3011  73.702  1.8157  76.280  1.8654  85.834  1.0577 87.321  1.0681 -1.487907      1.503215  
1 1 1 12 11 9  o 68.499  0.7065 46.934  0.9679  46.584  1.3621  47.292  1.3757  68.241  0.9980 68.757  1.0004 -0.5160904     1.413073  
1 1 1 12 11 10 o 124.817 0.9301 155.838 2.3211  157.855 3.3334  153.940 3.2340  125.600 1.3270 124.034 1.3037 1.566055       1.860242  
1 1 1 12 11 11 f 163.342 1.0171 265.514 3.1578  262.229 3.8888  271.872 5.4109  161.888 1.2011 164.796 1.6417 -2.907761      2.034149  
1 1 1 12 11 12 o 88.251  0.7489 77.892  1.3191  77.450  1.8062  78.396  1.9310  87.984  1.0265 88.517  1.0908 -0.5326614     1.497785  
1 1 1 12 11 13 o 8.8743  2.1226 0.6810  0.3642  0.6670  0.3986  0.7520  0.8972  8.0737  2.3356 9.6748  3.5451 -1.601081      4.245293  
1 1 1 12 11 14 o 21.363  1.0108 4.8545  0.3723  5.1783  0.4370  3.9978  0.7107  22.750  0.9605 19.977  1.7789 2.773453       2.021650  
1 1 1 12 11 15 o 138.328 0.8956 191.857 2.3850  192.755 2.9957  190.302 3.9416  138.789 1.0792 137.867 1.4295 0.9216156      1.791151  
1 1 1 12 11 16 o 50.157  0.7376 25.379  0.6418  25.589  0.7432  24.764  1.2724  50.576  0.7347 49.738  1.2792 0.8389282      1.475156  
1 1 1 12 11 17 o 84.184  0.6817 71.230  1.0959  72.003  1.3646  69.826  1.8390  84.837  0.8043 83.530  1.1008 1.307213       1.363309  
1 1 1 12 11 18 o 76.705  0.6695 59.175  0.9828  59.934  1.2276  57.821  1.6403  77.401  0.7930 76.010  1.0790 1.391006       1.339079  
1 1 1 12 11 19 o 49.602  0.6909 24.967  0.6505  25.771  0.8093  23.498  1.0937  50.752  0.7973 48.451  1.1286 2.301712       1.381846  
1 1 1 12 11 20 o 55.312  0.6842 30.437  0.7200  30.044  0.8873  31.195  1.2318  54.799  0.8096 55.826  1.1033 -1.027580      1.368461  
1 1 1 12 11 21 o 47.004  0.8341 22.478  0.7032  22.953  0.8327  21.299  1.3132  47.895  0.8693 46.114  1.4239 1.780960       1.668239  
1 1 1 12 11 22 o 58.719  0.8225 34.287  0.8977  33.891  1.0821  35.161  1.6081  58.192  0.9297 59.245  1.3571 -1.052933      1.645054  
1 1 1 12 11 23 o 46.862  0.7951 22.019  0.7331  22.170  0.9565  21.803  1.1414  47.062  1.0162 46.661  1.2230 0.4012642      1.590129  
1 1 1 12 11 24 o 12.510  2.5201 1.6264  0.6593  1.6117  0.8948  1.6439  0.9750  12.427  3.4694 12.593  3.6562 -0.1661386     5.040258  
1 1 1 12 11 25 o 31.057  1.1119 9.6364  0.6348  9.5800  0.7594  9.7674  1.1567  30.924  1.2278 31.190  1.8542 -0.2657890     2.223865  
1 1 1 12 11 26 o 39.311  0.8895 15.217  0.6770  14.458  0.8468  16.560  1.1268  37.988  1.1146 40.634  1.3865 -2.646698      1.779000  
1 1 1 12 11 27 o 35.983  1.0628 12.711  0.7231  12.157  0.8796  13.867  1.2701  34.820  1.2630 37.146  1.7096 -2.325657      2.125540  
1 1 1 12 11 28 o 10.873  2.5182 1.1119  0.6119  0.9278  0.7627  1.4444  1.0250  9.8110  3.2925 11.934  3.8111 -2.123425      5.036393  
1 1 1 12 11 29 o 53.785  0.8808 28.877  0.9450  26.815  1.2821  31.330  1.3983  51.695  1.2400 55.876  1.2513 -4.180550      1.761621  
1 1 1 12 11 30 o 68.699  0.7991 47.221  1.0813  46.499  1.4066  48.265  1.6907  68.080  1.0330 69.317  1.2195 -1.236969      1.598271  
1 1 1 12 11 31 o 14.742  1.8939 2.2654  0.5466  2.4120  0.7813  2.1249  0.7649  15.344  2.5461 14.140  2.8045 1.203568       3.787816  
1 1 1 12 11 32 o 22.238  1.2870 5.0555  0.5439  4.8983  0.9180  5.1405  0.6752  21.916  2.0943 22.559  1.4965 -0.6427879     2.574007  
1 1 1 12 11 33 o 14.448  1.8739 2.1848  0.5116  2.3179  0.8457  2.1080  0.6425  14.595  3.0001 14.302  2.2462 0.2931137      3.747841  
1 1 1 12 11 34 o 12.711  2.0836 1.7213  0.5048  2.0780  0.8431  1.5220  0.6303  13.644  3.1507 11.777  2.7273 1.867037       4.167203  
1 1 1 12 11 35 o 22.818  1.2316 5.3204  0.5446  5.4747  0.8922  5.2288  0.6875  23.006  1.9391 22.629  1.5191 0.3768654      2.463293  
1 1 1 12 11 36 o 6.5081  2.0194 -0.2143 0.4955  0.3604  0.8243  -0.5394 0.6200  7.8875  3.2458 5.1288  2.4032 2.758729       4.038701  
1 1 1 12 11 37 o 12.165  2.1508 1.7798  0.5172  1.5442  0.8369  1.9255  0.6579  11.287  3.4161 13.044  2.6142 -1.757312      4.301598  
1 1 1 12 11 38 o 14.984  1.8570 2.5031  0.5280  2.6378  0.8581  2.4210  0.6698  15.016  2.9627 14.952  2.2398 0.6436729E-01  3.714069  
1 1 1 12 11 39 o 11.727  2.4349 1.7265  0.5764  1.7847  1.0848  1.7036  0.6803  11.526  3.9266 11.928  2.8803 -0.4018250     4.869740  
1 1 1 12 11 40 o 6.6032  2.2334 -0.5734 0.7539  -1.0212 1.4777  -0.4158 0.8766  7.0968  3.4295 6.1097  2.8620 0.9870615      4.466796  
1 1 1 12 11 41 o 9.3185  2.1214 1.1517  0.5427  0.0777  0.8982  1.7691  0.6811  6.8540  3.0925 11.783  2.9048 -4.929041      4.242785  
1 1 1 12 11 42 o 12.970  2.2003 2.2997  0.5510  2.2127  0.9180  2.3487  0.6889  12.187  3.5509 13.753  2.5993 -1.565229      4.400602  
1 1 1 12 12 0  o 50.051  0.6610 25.066  0.6614  25.066  0.6614  25.066  0.6614  50.051  0.6610 50.051  0.6610 0.000000       0.000000  
1 1 1 12 12 1  o 160.661 1.2006 258.724 3.5960  259.390 4.3606  257.310 6.3576  161.010 1.3541 160.312 1.9829 0.6985474      2.401144  
1 1 1 12 12 2  o 106.441 0.9051 113.692 1.7703  114.216 2.1223  112.495 3.2094  106.855 0.9931 106.026 1.5135 0.8294678      1.810236  
1 1 1 12 12 3  o 135.465 0.9753 183.618 2.6423  183.409 3.7323  183.829 3.7412  135.388 1.3784 135.543 1.3801 -0.1548920     1.950510  
1 1 1 12 12 4  o 169.937 1.1739 289.033 3.9894  288.156 5.6070  289.931 5.6775  169.676 1.6523 170.197 1.6679 -0.5204926     2.347755  
1 1 1 12 12 5  o 50.966  0.6687 25.986  0.6815  25.731  0.9676  26.236  0.9601  50.719  0.9538 51.214  0.9374 -0.4955482     1.337339  
1 1 1 12 12 6  o 139.648 1.0048 195.050 2.8051  192.170 3.8951  198.152 4.0430  138.579 1.4054 140.717 1.4366 -2.138458      2.009676  
1 1 1 12 12 7  o 44.119  0.8690 19.441  0.7132  19.567  1.2699  19.383  0.8620  44.219  1.4360 44.019  0.9791 0.1999702      1.738003  
1 1 1 12 12 8  o 57.810  0.6867 33.427  0.7936  33.585  1.1406  33.279  1.1050  57.942  0.9842 57.679  0.9579 0.2632980      1.373443  
1 1 1 12 12 9  o 60.980  0.7646 36.912  0.9126  38.587  1.4626  35.844  1.1679  62.102  1.1776 59.859  0.9755 2.243324       1.529151  
1 1 1 12 12 10 o 126.387 0.9416 159.820 2.3795  158.109 3.3252  161.617 3.4066  125.694 1.3227 127.079 1.3403 -1.385170      1.883111  
1 1 1 12 12 11 o 78.236  0.7397 61.240  1.1572  61.292  1.6496  61.190  1.6238  78.268  1.0538 78.204  1.0382 0.6458282E-01  1.479321  
1 1 1 12 12 12 o 74.940  0.8307 57.213  1.1981  60.288  1.5253  52.259  1.9361  77.625  0.9825 72.255  1.3398 5.370026       1.661390  
1 1 1 12 12 13 o 104.086 0.9033 107.838 1.6763  107.121 1.9635  109.765 3.2194  103.473 0.9488 104.699 1.5375 -1.225464      1.806668  
1 1 1 12 12 14 o 50.012  0.7008 24.898  0.5867  24.793  0.6663  25.261  1.2373  49.786  0.6692 50.238  1.2314 -0.4518661     1.401508  
1 1 1 12 12 15 o 102.846 0.9679 99.601  1.7581  93.174  2.0229  119.445 3.5543  96.493  1.0482 109.200 1.6274 -12.70647      1.935782  
1 1 1 12 12 16 o 148.885 0.9531 222.221 2.7338  223.040 3.4359  220.808 4.5131  149.283 1.1508 148.488 1.5197 0.7950287      1.906261  
1 1 1 12 12 17 o 66.143  0.6526 44.029  0.8155  44.562  1.0038  42.994  1.3985  66.742  0.7520 65.545  1.0668 1.196884       1.305219  
1 1 1 12 12 18 o 111.147 0.8914 123.690 1.9815  123.987 2.7960  123.392 2.8087  111.281 1.2563 111.013 1.2651 0.2683792      1.782849  
1 1 1 12 12 19 o 67.522  0.6731 46.203  0.8723  47.794  1.0999  43.506  1.4320  69.116  0.7957 65.928  1.0860 3.187698       1.346294  
1 1 1 12 12 20 f 54.996  0.8738 30.264  0.9611  30.264  0.9611  ?       ?       54.996  0.8738 ?       ?      ?              ?         
1 1 1 12 12 21 o 40.229  0.9035 16.152  0.6752  16.059  0.8145  16.358  1.2072  40.055  1.0167 40.404  1.4939 -0.3496170     1.807024  
1 1 1 12 12 22 o 16.744  1.7542 3.1412  0.5208  4.0520  0.6833  1.8783  0.8046  20.103  1.6994 13.384  3.0694 6.718645       3.508490  
1 1 1 12 12 23 o 46.068  0.7666 21.365  0.6816  21.699  0.8615  20.808  1.1145  46.559  0.9252 45.577  1.2227 0.9822197      1.533256  
1 1 1 12 12 24 o 65.967  0.8336 43.572  1.0993  41.845  1.5420  45.358  1.5678  64.636  1.1928 67.297  1.1648 -2.660980      1.667185  
1 1 1 12 12 25 o 41.120  0.9317 16.927  0.7655  16.420  1.0551  17.490  1.1124  40.472  1.3035 41.769  1.3316 -1.296265      1.863412  
1 1 1 12 12 26 o 40.697  0.9960 17.049  0.7652  18.061  0.9542  15.227  1.2808  42.455  1.1237 38.938  1.6447 3.517124       1.991917  
1 1 1 12 12 27 o 13.562  2.1106 1.9402  0.5589  2.2811  0.8016  1.6179  0.7796  14.758  2.8167 12.367  3.1440 2.390573       4.221226  
1 1 1 12 12 28 o 9.7205  2.2671 0.7774  0.5649  1.5289  0.8170  0.0892  0.7819  12.036  3.2976 7.4051  3.1120 4.630939       4.534145  
1 1 1 12 12 29 o 52.676  0.9534 27.588  0.9806  29.207  1.5867  26.588  1.2473  53.888  1.4722 51.463  1.2118 2.424911       1.906810  
1 1 1 12 12 30 o 23.283  1.3043 5.8241  0.5640  4.3903  0.9186  6.6918  0.7146  20.781  2.2101 25.784  1.3857 -5.003529      2.608544  
1 1 1 12 12 31 o 45.625  0.8339 20.949  0.7509  20.871  1.1583  21.005  0.9862  45.531  1.2720 45.720  1.0785 -0.1888771     1.667710  
1 1 1 12 12 32 o 20.191  1.3787 4.2036  0.5301  3.9855  0.8851  4.3257  0.6620  19.716  2.2446 20.666  1.6017 -0.9493885     2.757473  
1 1 1 12 12 33 o 39.381  0.8517 15.422  0.6466  16.595  1.0848  14.776  0.8053  40.475  1.3401 38.287  1.0517 2.187908       1.703471  
1 1 1 12 12 34 o 20.400  1.3291 4.1442  0.5260  4.8640  0.8805  3.7448  0.6559  21.683  2.0305 19.117  1.7155 2.565783       2.658209  
1 1 1 12 12 35 o 16.245  1.6574 2.7053  0.5209  3.0709  0.8733  2.5034  0.6490  16.992  2.5697 15.498  2.0939 1.493968       3.314764  
1 1 1 12 12 36 o 20.070  1.3979 4.2439  0.5396  4.1419  0.8861  4.3041  0.6802  19.744  2.2441 20.397  1.6675 -0.6534672     2.795811  
1 1 1 12 12 37 o 30.201  1.0234 9.3216  0.5994  9.8347  0.9857  9.0206  0.7550  30.744  1.6030 29.658  1.2728 1.085976       2.046854  
1 1 1 12 12 38 o 7.3349  2.1251 0.2147  0.5027  0.9081  0.8242  -0.1961 0.6344  8.9927  3.3797 5.6770  2.5773 3.315700       4.250285  
1 1 1 12 12 39 o 11.838  2.4933 1.5809  0.6157  2.7798  1.1070  1.0439  0.7409  14.396  3.7918 9.2797  3.2387 5.116654       4.986673  
1 1 1 12 12 40 o 7.2049  2.3052 0.0999  0.6901  -1.3545 1.5524  0.4581  0.7705  6.9965  3.4116 7.4134  3.1010 -0.4168620     4.610365  
1 1 1 12 12 41 o 15.985  1.8355 2.9024  0.5557  4.1548  0.9243  2.1935  0.6954  18.711  2.4699 13.259  2.7159 5.451358       3.671036  
1 1 1 12 12 42 o 9.3100  2.2042 1.2954  0.5492  0.5192  0.8990  1.7576  0.6937  7.3427  3.2151 11.277  3.0161 -3.934418      4.408397  
1 1 1 12 13 0  o 67.373  0.7234 45.411  0.9744  45.411  0.9744  45.411  0.9744  67.373  0.7234 67.373  0.7234 0.000000       0.000000  
1 1 1 12 13 1  o 64.430  0.8179 41.240  0.9822  40.739  1.1864  42.331  1.7510  63.818  0.9295 65.042  1.3461 -1.224266      1.635838  
1 1 1 12 13 2  o 94.921  0.8589 89.790  1.4579  89.357  1.7115  90.936  2.7833  94.516  0.9054 95.326  1.4599 -0.8102493     1.717859  
1 1 1 12 13 3  o 24.522  1.1477 5.8075  0.4629  5.6555  0.5194  6.3938  1.0202  23.776  1.0923 25.268  2.0188 -1.491751      2.295369  
1 1 1 12 13 4  o 87.269  0.8873 76.366  1.5016  76.887  1.9068  75.516  2.4364  87.667  1.0875 86.870  1.4023 0.7970428      1.774621  
1 1 1 12 13 5  o 121.722 0.9117 148.195 2.2189  146.121 3.0928  150.395 3.1852  120.845 1.2797 122.599 1.2990 -1.753677      1.823470  
1 1 1 12 13 6  o 53.037  0.6716 28.152  0.7121  27.459  1.0133  28.828  1.0010  52.392  0.9670 53.683  0.9323 -1.291000      1.343272  
1 1 1 12 13 7  o 111.332 0.9567 123.159 2.0737  120.316 2.6314  127.817 3.3686  109.658 1.1998 113.007 1.4904 -3.349113      1.913356  
1 1 1 12 13 8  o 50.887  0.6996 25.849  0.7110  26.968  1.0394  24.864  0.9748  51.920  1.0009 49.854  0.9777 2.065983       1.399211  
1 1 1 12 13 9  o 130.988 0.9663 171.626 2.5301  168.926 3.5075  174.555 3.6531  129.916 1.3499 132.060 1.3831 -2.144333      1.932696  
1 1 1 12 13 10 o 84.388  0.9988 71.084  1.6822  68.369  2.2898  74.266  2.4793  82.644  1.3854 86.132  1.4393 -3.487267      1.997670  
1 1 1 12 13 11 o 86.606  0.8539 74.740  1.4505  76.705  2.3012  73.445  1.8684  87.540  1.3144 85.672  1.0904 1.867950       1.707841  
1 1 1 12 13 12 o 209.103 1.3202 438.133 5.4552  438.225 7.1825  438.007 8.3862  209.161 1.7170 209.045 2.0058 0.1164246      2.640339  
1 1 1 12 13 13 o 39.576  0.8733 15.637  0.5110  15.618  0.5585  15.736  1.2663  39.513  0.7068 39.638  1.5973 -0.1252289     1.746692  
1 1 1 12 13 14 o 49.680  0.6225 25.004  0.5615  25.448  0.6695  23.950  1.0306  50.439  0.6637 48.921  1.0534 1.518291       1.245012  
1 1 1 12 13 15 o 33.825  0.9833 12.526  0.5587  13.655  0.6532  9.4480  1.0789  36.943  0.8840 30.708  1.7567 6.235432       1.966544  
1 1 1 12 13 16 o 76.709  0.7524 58.769  1.1532  61.921  1.6751  55.930  1.5899  78.660  1.0648 74.758  1.0634 3.902206       1.504856  
1 1 1 12 13 17 o 63.216  0.6850 39.931  0.8438  39.723  1.0766  40.262  1.3585  63.008  0.8543 63.424  1.0710 -0.4162941     1.370013  
1 1 1 12 13 18 o 36.278  0.9855 14.569  0.5789  15.784  0.6659  10.811  1.1716  39.717  0.8383 32.838  1.7839 6.879162       1.971050  
1 1 1 12 13 19 o 82.661  0.8002 67.913  1.1659  67.381  1.3563  69.418  2.2821  82.065  0.8264 83.258  1.3705 -1.193268      1.600337  
1 1 1 12 13 20 o 48.308  0.8977 23.431  0.8482  23.673  1.0942  23.068  1.3427  48.627  1.1251 47.988  1.3990 0.6396637      1.795304  
1 1 1 12 13 21 o 67.801  0.7239 46.125  0.9619  46.582  1.2452  45.449  1.5147  68.225  0.9126 67.377  1.1241 0.8475494      1.447871  
1 1 1 12 13 22 o 16.911  1.5122 2.8274  0.4947  2.7003  0.6187  3.0527  0.8237  16.402  1.8861 17.420  2.3641 -1.018795      3.024340  
1 1 1 12 13 23 o 62.750  0.7197 38.774  0.8613  37.355  1.0591  41.544  1.4803  61.093  0.8668 64.406  1.1492 -3.313400      1.439399  
1 1 1 12 13 24 o 30.043  1.2908 8.9404  0.7607  9.6842  1.2193  8.4664  0.9733  31.042  1.9640 29.044  1.6755 1.997517       2.581597  
1 1 1 12 13 25 o 22.690  1.5623 5.0807  0.6974  4.6356  0.8947  5.7702  1.1135  21.458  2.0847 23.921  2.3276 -2.462715      3.124640  
1 1 1 12 13 26 o 101.417 0.8195 103.192 1.6567  104.306 2.2598  101.898 2.4360  102.020 1.1075 100.814 1.2082 1.205391       1.638971  
1 1 1 12 13 27 o 26.948  1.1179 7.3624  0.5971  6.5788  0.8716  8.0555  0.8197  25.573  1.7042 28.322  1.4472 -2.748144      2.235742  
1 1 1 12 13 28 o 33.528  0.9856 11.293  0.6608  11.446  0.9335  11.140  0.9356  33.757  1.3827 33.300  1.4048 0.4565125      1.971138  
1 1 1 12 13 29 o 10.519  2.4972 1.0115  0.6667  1.6472  0.9233  0.3190  0.9637  12.425  3.5421 8.6127  3.5211 3.811996       4.994464  
1 1 1 12 13 30 o 31.212  1.0365 9.8555  0.6390  11.881  0.9187  7.9568  0.8895  34.351  1.3372 28.073  1.5842 6.278166       2.073088  
1 1 1 12 13 31 o 28.443  1.0558 8.3531  0.5750  7.4939  0.9340  8.8774  0.7297  27.194  1.7174 29.693  1.2287 -2.499754      2.111649  
1 1 1 12 13 32 o 18.960  1.4216 3.6433  0.5243  3.8538  0.8562  3.5170  0.6632  19.345  2.2129 18.574  1.7853 0.7707729      2.843293  
1 1 1 12 13 33 o 45.077  0.8066 20.564  0.7043  20.391  1.1460  20.668  0.8928  44.867  1.2772 45.288  0.9857 -0.4213524     1.613294  
1 1 1 12 13 34 o 7.8119  2.1382 0.4810  0.4817  0.1952  0.7801  0.6571  0.6123  7.3956  3.1083 8.2281  2.9370 -0.8325181     4.276422  
1 1 1 12 13 35 o 21.464  1.2818 4.8088  0.5298  4.5932  0.8634  4.9391  0.6711  20.971  2.0584 21.957  1.5282 -0.9857960     2.563667  
1 1 1 12 13 36 o 7.8671  2.1809 0.4888  0.4857  0.7836  0.8086  0.3225  0.6074  8.8070  3.3376 6.9272  2.8081 1.879887       4.361733  
1 1 1 12 13 37 o 5.1835  1.7499 -0.7231 0.4939  -1.0115 0.8301  -0.5651 0.6146  5.3881  2.5963 4.9789  2.3469 0.4091468      3.499778  
1 1 1 12 13 38 f 26.188  1.1554 7.1990  0.5832  7.2529  0.9610  7.1676  0.7338  26.092  1.8415 26.284  1.3958 -0.1914806     2.310738  
1 1 1 12 13 39 o 9.0951  2.3912 1.0437  0.6072  0.4863  1.0517  1.3224  0.7436  8.0919  3.5101 10.098  3.2482 -2.006462      4.782422  
1 1 1 12 13 40 o 10.944  2.5626 1.6292  0.6320  1.9986  1.0617  1.4266  0.7864  11.599  3.8846 10.290  3.3433 1.308879       5.125224  
1 1 1 12 13 41 o 15.122  1.9800 2.8187  0.5664  3.1172  0.9347  2.6455  0.7120  15.274  3.1664 14.971  2.3780 0.3022041      3.959925  
1 1 1 12 14 0  o 14.645  1.0573 2.1786  0.3065  2.1786  0.3065  2.1786  0.3065  14.645  1.0573 14.645  1.0573 0.000000       0.000000  
1 1 1 12 14 1  o 106.887 0.9085 115.250 1.7834  116.706 2.1417  111.956 3.2210  108.011 0.9914 105.764 1.5227 2.247383       1.817028  
1 1 1 12 14 2  o 158.915 1.2030 251.486 3.5107  249.488 4.1942  256.163 6.4168  157.899 1.3281 159.930 2.0061 -2.030258      2.405914  
1 1 1 12 14 3  o 51.122  0.7846 26.410  0.6886  26.664  0.7936  25.635  1.3848  51.632  0.7685 50.613  1.3680 1.018757       1.569101  
1 1 1 12 14 4  o 33.928  0.9169 11.386  0.5227  11.276  0.5938  11.765  1.1014  33.574  0.8843 34.282  1.6064 -0.7080765     1.833727  
1 1 1 12 14 5  o 105.307 0.9132 111.253 1.7667  111.684 2.1174  110.264 3.2052  105.659 1.0020 104.955 1.5270 0.7032013      1.826366  
1 1 1 12 14 6  o 47.599  0.8208 23.232  0.6892  23.902  0.8097  21.471  1.3129  48.882  0.8282 46.316  1.4173 2.566132       1.641568  
1 1 1 12 14 7  o 22.162  1.4197 5.1324  0.5764  5.5037  0.7029  4.3705  1.0069  23.447  1.4989 20.877  2.4115 2.570631       2.839403  
1 1 1 12 14 8  o 90.981  0.7810 82.820  1.4209  83.336  2.0249  82.320  1.9944  91.259  1.1094 90.702  1.0994 0.5571060      1.561913  
1 1 1 12 14 9  o 89.654  0.9287 78.008  1.5441  74.220  1.8426  86.944  2.8298  86.124  1.0697 93.184  1.5184 -7.060707      1.857388  
1 1 1 12 14 10 o 157.753 1.1208 249.203 3.5359  250.494 5.0314  247.944 4.9702  158.156 1.5906 157.351 1.5793 0.8055725      2.241524  
1 1 1 12 14 11 o 75.632  0.7485 57.239  1.1321  57.274  1.6086  57.205  1.5937  75.654  1.0631 75.609  1.0539 0.4502106E-01  1.496970  
1 1 1 12 14 12 o 61.639  0.6167 36.726  0.6693  35.389  0.7731  40.730  1.3375  59.480  0.6499 63.798  1.0482 -4.317986      1.233320  
1 1 1 12 14 13 o 66.229  0.8002 44.301  0.9240  44.729  1.0733  43.075  1.8165  66.866  0.8025 65.591  1.3847 1.274597       1.600484  
1 1 1 12 14 14 o 30.817  0.7676 10.135  0.4127  10.926  0.4892  8.1801  0.7689  33.049  0.7401 28.584  1.3450 4.464031       1.535120  
1 1 1 12 14 15 o 23.211  0.9578 5.4198  0.3882  5.4466  0.4507  5.3427  0.7640  23.330  0.9659 23.092  1.6543 0.2380676      1.915634  
1 1 1 12 14 16 o 24.281  0.9316 5.2795  0.4119  4.5159  0.4782  7.4774  0.8113  21.240  1.1257 27.321  1.4847 -6.081068      1.863177  
1 1 1 12 14 17 o 47.910  0.6774 23.107  0.6028  23.343  0.7299  22.600  1.0687  48.304  0.7556 47.516  1.1246 0.7883835      1.354825  
1 1 1 12 14 18 o 69.018  0.7624 46.785  0.9126  45.918  1.0497  49.470  1.8463  67.747  0.7748 70.289  1.3133 -2.541611      1.524827  
1 1 1 12 14 19 o 43.798  0.9169 19.197  0.8032  19.197  0.8032  ?       ?       43.798  0.9169 ?       ?      ?              ?         
1 1 1 12 14 20 o 108.323 0.9279 117.688 1.8825  117.993 2.2924  117.058 3.2991  108.569 1.0557 108.077 1.5263 0.4913788      1.855823  
1 1 1 12 14 21 o 56.820  0.8054 32.606  0.9015  30.547  1.3754  34.158  1.1937  55.225  1.2452 58.414  1.0217 -3.188263      1.610778  
1 1 1 12 14 22 o 77.376  0.6785 59.902  1.0488  60.606  1.5221  59.266  1.4472  77.807  0.9782 76.945  0.9404 0.8613586      1.356911  
1 1 1 12 14 23 o 10.650  2.1812 1.1605  0.5338  0.4552  0.7978  1.7321  0.7182  8.4548  3.2864 12.846  2.8688 -4.390759      4.362402  
1 1 1 12 14 24 o 59.609  1.0077 35.656  1.2009  34.911  1.7100  36.382  1.6869  58.991  1.4494 60.227  1.4005 -1.235859      2.015451  
1 1 1 12 14 25 o 7.2272  2.2518 -0.2400 0.6327  -0.2966 0.9301  -0.1913 0.8632  7.2767  3.2220 7.1778  3.1467 0.9890842E-01  4.503640  
1 1 1 12 14 26 o 21.841  1.3110 4.7811  0.5713  5.1489  0.8435  4.4695  0.7765  22.613  1.8651 21.070  1.8428 1.542871       2.621919  
1 1 1 12 14 27 o 99.405  0.7743 98.965  1.5376  101.078 2.2388  97.079  2.1155  100.404 1.1149 98.407  1.0749 1.997154       1.548662  
1 1 1 12 14 28 o 34.250  0.9301 11.713  0.6350  13.085  0.9396  10.561  0.8615  36.085  1.3019 32.416  1.3288 3.669647       1.860273  
1 1 1 12 14 29 o 28.633  1.2211 8.2390  0.6973  9.0792  1.0298  7.5278  0.9475  29.975  1.7178 27.291  1.7358 2.683832       2.442134  
1 1 1 12 14 30 o 18.389  1.5770 3.4522  0.5798  3.3805  0.8081  3.5282  0.8324  18.194  2.2209 18.584  2.2396 -0.3900909     3.154097  
1 1 1 12 14 31 o 17.885  1.5999 3.2741  0.5675  2.7332  0.7795  3.8838  0.8277  16.291  2.3926 19.479  2.1246 -3.188368      3.199753  
1 1 1 12 14 32 o 23.070  1.3208 5.4734  0.6077  5.0663  0.8664  5.8676  0.8525  22.197  1.9516 23.943  1.7802 -1.746328      2.641580  
1 1 1 12 14 33 o 16.358  1.7203 2.9880  0.5091  2.3516  0.8292  3.3730  0.6450  14.591  2.9447 18.124  1.7795 -3.533319      3.440622  
1 1 1 12 14 34 o 6.8142  2.0600 0.0725  0.4837  0.2111  0.7917  -0.0100 0.6109  7.4548  3.1321 6.1737  2.6766 1.281015       4.120019  
1 1 1 12 14 35 o 5.5174  1.7902 -0.5069 0.4808  -1.3774 0.7819  0.0224  0.6097  4.8508  2.3774 6.1839  2.6773 -1.333125      3.580498  
1 1 1 12 14 36 o 7.3263  2.0405 0.3315  0.4979  -0.5520 0.8234  0.8406  0.6250  5.9595  2.7877 8.6931  2.9804 -2.733691      4.080961  
1 1 1 12 14 37 o 9.4289  2.2605 0.9692  0.5004  1.4860  0.8267  0.6703  0.6286  10.875  3.4164 7.9832  2.9611 2.891379       4.521099  
1 1 1 12 14 38 o 10.361  2.4726 1.3186  0.5808  1.5581  1.0213  1.2042  0.7061  10.841  3.8008 9.8816  3.1638 0.9589624      4.945217  
1 1 1 12 14 39 o 9.5574  2.1639 1.2432  0.5555  0.0903  1.0023  1.7544  0.6674  7.2291  3.2640 11.886  2.8420 -4.656703      4.327874  
1 1 1 12 14 40 o 10.849  2.4464 1.7712  0.6302  1.2492  1.0695  2.0488  0.7799  9.3266  3.7485 12.372  3.1444 -3.045162      4.892756  
1 1 1 12 14 41 o 6.5686  2.0711 0.2200  0.5394  0.1620  0.8863  0.2541  0.6797  6.7213  3.0501 6.4159  2.8026 0.3054895      4.142145  
1 1 1 12 15 0  o 55.032  0.6556 30.301  0.7213  30.301  0.7213  30.301  0.7213  55.032  0.6556 55.032  0.6556 0.000000       0.000000  
1 1 1 12 15 1  o 99.933  0.9399 100.288 1.8139  101.282 2.2911  98.620  2.9693  100.609 1.1386 99.256  1.4958 1.352303       1.879851  
1 1 1 12 15 2  o 71.975  0.8495 51.669  1.1514  51.338  1.4062  52.342  2.0059  71.635  0.9815 72.315  1.3869 -0.6804352     1.699086  
1 1 1 12 15 3  o 107.795 0.9253 116.477 1.8238  116.746 2.1773  115.843 3.3391  108.023 1.0078 107.568 1.5521 0.4548416      1.850553  
1 1 1 12 15 4  o 23.394  1.1559 4.8900  0.4548  4.4559  0.5089  6.6107  1.0132  21.101  1.2059 25.686  1.9723 -4.584871      2.311754  
1 1 1 12 15 5  o 33.726  1.0285 11.475  0.6535  11.654  0.8030  11.123  1.1246  34.126  1.1766 33.327  1.6872 0.7989426      2.056948  
1 1 1 12 15 6  o 82.413  0.8363 67.188  1.2278  66.273  1.4350  69.690  2.3720  81.391  0.8815 83.435  1.4215 -2.043678      1.672646  
1 1 1 12 15 7  f 57.592  0.8171 31.570  0.8147  30.079  0.9306  36.461  1.6857  54.834  0.8486 60.350  1.3966 -5.516758      1.634228  
1 1 1 12 15 8  o 109.927 1.0130 120.590 2.1573  119.425 2.7243  122.547 3.5327  109.233 1.2470 110.620 1.5967 -1.387100      2.025999  
1 1 1 12 15 9  o 31.004  1.1059 10.005  0.6371  10.775  0.7870  8.5414  1.0851  32.811  1.1993 29.196  1.8584 3.615360       2.211745  
1 1 1 12 15 10 o 63.999  0.8629 40.926  1.0570  40.755  1.3147  41.238  1.7775  63.819  1.0300 64.179  1.3848 -0.3601112     1.725849  
1 1 1 12 15 11 o 29.169  0.9433 8.5118  0.5494  8.6242  0.8027  8.4128  0.7535  29.350  1.3675 28.989  1.2996 0.3602791      1.886505  
1 1 1 12 15 12 o 98.278  0.9573 96.602  1.8276  97.102  2.9640  96.295  2.3215  98.470  1.5050 98.087  1.1834 0.3831329      1.914541  
1 1 1 12 15 13 o 81.793  0.8263 66.930  1.3517  66.930  1.3517  ?       ?       81.793  0.8263 ?       ?      ?              ?         
1 1 1 12 15 14 o 35.030  0.7022 12.483  0.4318  12.713  0.5044  11.853  0.8349  35.649  0.7075 34.410  1.2132 1.239109       1.404434  
1 1 1 12 15 15 o 34.366  0.7667 12.086  0.4851  12.533  0.5877  11.130  0.8596  35.392  0.8303 33.339  1.2891 2.053368       1.533362  
1 1 1 12 15 16 o 35.311  0.7673 12.990  0.4934  13.822  0.5975  11.207  0.8746  37.168  0.8038 33.455  1.3072 3.713310       1.534530  
1 1 1 12 15 17 o 70.029  0.7770 48.684  0.9766  48.185  1.1476  49.995  1.8593  69.397  0.8268 70.660  1.3157 -1.262924      1.553938  
1 1 1 12 15 18 o 34.557  0.7312 11.999  0.5020  12.403  0.6789  11.512  0.7456  35.203  0.9643 33.911  1.0994 1.291996       1.462395  
1 1 1 12 15 19 o 84.430  0.7160 71.303  1.1970  71.696  1.8284  71.009  1.5836  84.628  1.0802 84.232  0.9400 0.3955078      1.431972  
1 1 1 12 15 20 o 49.313  0.6642 24.350  0.6547  23.416  0.9267  25.280  0.9250  48.368  0.9580 50.258  0.9202 -1.890434      1.328383  
1 1 1 12 15 21 o 56.059  0.7023 31.008  0.7748  33.931  1.2305  29.087  0.9974  58.213  1.0569 53.906  0.9252 4.306808       1.404610  
1 1 1 12 15 22 o 61.586  0.7422 37.958  0.9136  38.478  1.3199  37.479  1.2657  61.989  1.0646 61.182  1.0344 0.8075333      1.484382  
1 1 1 12 15 23 o 41.089  0.8114 16.926  0.6662  17.223  0.9288  16.612  0.9562  41.461  1.1201 40.716  1.1742 0.7450409      1.622789  
1 1 1 12 15 24 o 78.577  0.7863 61.651  1.2054  62.854  1.9390  60.893  1.5388  79.183  1.2244 77.972  0.9868 1.211197       1.572559  
1 1 1 12 15 25 o 67.830  0.8639 46.108  1.1705  46.803  1.7036  45.486  1.6109  68.310  1.2470 67.350  1.1959 0.9595871      1.727752  
1 1 1 12 15 26 o 105.483 0.7914 111.560 1.6694  111.304 2.3756  111.810 2.3464  105.362 1.1273 105.605 1.1109 -0.2430496     1.582756  
1 1 1 12 15 27 o 29.801  1.0264 8.9288  0.6111  8.9713  0.8857  8.8901  0.8443  29.865  1.4828 29.737  1.4196 0.1284218      2.052827  
1 1 1 12 15 28 o 17.283  1.7338 3.0120  0.5838  3.2009  0.9504  2.8974  0.7399  17.679  2.6878 16.887  2.1908 0.7920036      3.467570  
1 1 1 12 15 29 o 18.928  1.6894 3.6469  0.6376  4.0631  0.9376  3.2890  0.8696  19.934  2.3518 17.922  2.4259 2.011896       3.378793  
1 1 1 12 15 30 o 27.609  1.0437 7.6808  0.5754  8.0584  0.8436  7.3524  0.7868  28.238  1.4937 26.979  1.4581 1.258715       2.087431  
1 1 1 12 15 31 o 42.067  0.8105 17.710  0.6792  19.595  1.0159  16.186  0.9133  44.073  1.1525 40.061  1.1399 4.012569       1.620997  
1 1 1 12 15 32 o 32.198  0.9738 10.524  0.6160  10.537  0.9658  10.515  0.7997  32.169  1.5012 32.228  1.2407 -0.5864716E-01 1.947557  
1 1 1 12 15 33 o 18.726  1.5609 3.6684  0.5834  3.5902  0.8465  3.7391  0.8051  18.506  2.2872 18.945  2.1248 -0.4396744     3.121815  
1 1 1 12 15 34 o 21.633  1.3875 4.8792  0.5995  4.6323  0.8518  5.1215  0.8440  21.064  2.0220 22.203  1.9006 -1.138809      2.775073  
1 1 1 12 15 35 o 9.8331  2.2127 1.1388  0.4909  0.9492  0.7979  1.2544  0.6228  9.2839  3.3488 10.382  2.8929 -1.098545      4.425321  
1 1 1 12 15 36 o 8.9001  2.2332 0.8674  0.4882  0.9402  0.7966  0.8236  0.6177  9.1944  3.3433 8.6058  2.9617 0.5886021      4.466470  
1 1 1 12 15 37 o 7.4733  2.2513 0.2834  0.5689  0.5545  0.9531  0.1334  0.7091  8.2787  3.4551 6.6679  2.8872 1.610745       4.502596  
1 1 1 12 15 38 o 10.379  2.3699 1.4716  0.5862  0.9650  0.9901  1.7451  0.7274  9.0217  3.6147 11.736  3.0658 -2.713978      4.739810  
1 1 1 12 15 39 o 9.1025  2.2160 1.0732  0.5201  0.5816  0.8283  1.3933  0.6683  7.7986  3.2357 10.406  3.0288 -2.607881      4.432076  
1 1 1 12 15 40 o 7.3899  2.1318 0.2649  0.6274  -1.4823 1.0506  1.2335  0.7822  5.4191  2.6728 9.3608  3.3218 -3.941698      4.263604  
1 1 1 12 16 0  o 34.716  0.6633 12.067  0.4602  12.067  0.4602  12.067  0.4602  34.716  0.6633 34.716  0.6633 0.000000       0.000000  
1 1 1 12 16 1  o 60.495  0.7820 36.485  0.7798  36.381  0.8805  36.862  1.6786  60.308  0.7300 60.682  1.3831 -0.3745003     1.563938  
1 1 1 12 16 2  o 86.881  0.8486 74.172  1.2749  72.858  1.4647  78.278  2.5893  85.340  0.8582 88.422  1.4642 -3.082733      1.697127  
1 1 1 12 16 3  o 115.328 1.0252 133.613 2.2992  135.130 2.9362  131.209 3.6967  116.193 1.2635 114.463 1.6148 1.730911       2.050359  
1 1 1 12 16 4  o 47.298  0.8912 22.287  0.7872  22.103  0.9535  22.682  1.3952  47.000  1.0143 47.596  1.4657 -0.5963326     1.782411  
1 1 1 12 16 5  o 22.036  1.3118 4.6771  0.4791  4.5373  0.5388  5.2052  1.0471  21.291  1.2653 22.780  2.2982 -1.489405      2.623541  
1 1 1 12 16 6  o 96.183  0.8870 93.756  1.5795  95.744  1.9133  89.502  2.7987  97.821  0.9780 94.545  1.4801 3.276367       1.774009  
1 1 1 12 16 7  o 86.747  0.8560 76.175  1.3694  77.586  1.6523  73.081  2.4470  88.060  0.9382 85.435  1.4321 2.624496       1.712052  
1 1 1 12 16 8  o 115.135 0.9731 133.848 2.1002  136.031 2.5685  129.444 3.6481  116.588 1.1015 113.682 1.6045 2.905975       1.946243  
1 1 1 12 16 9  o 58.341  0.8972 33.904  1.0097  33.449  1.2662  34.700  1.6735  57.813  1.0951 58.868  1.4214 -1.055351      1.794309  
1 1 1 12 16 10 o 54.268  0.8495 29.396  0.8309  29.291  0.9806  29.663  1.5644  54.107  0.9062 54.428  1.4372 -0.3206367     1.699009  
1 1 1 12 16 11 o 57.082  0.8423 33.117  0.8843  33.935  1.0667  31.317  1.5814  58.239  0.9158 55.926  1.4138 2.312664       1.684513  
1 1 1 12 16 12 o 88.250  1.0392 77.996  1.8342  78.375  2.5999  77.621  2.5880  88.463  1.4694 88.037  1.4698 0.4267883      2.078390  
1 1 1 12 16 13 f 73.088  0.7999 52.340  0.9166  51.669  1.0151  55.305  2.1334  71.867  0.7062 74.308  1.4355 -2.441017      1.599793  
1 1 1 12 16 14 o 76.075  0.6591 58.339  0.9412  59.167  1.1519  56.675  1.6326  76.903  0.7489 75.248  1.0848 1.655197       1.318238  
1 1 1 12 16 15 o 24.970  1.0616 6.4212  0.4321  6.5551  0.4890  5.9440  0.9233  25.594  0.9553 24.347  1.8962 1.247166       2.123240  
1 1 1 12 16 16 o 37.640  0.7966 14.085  0.5944  14.886  0.9127  13.494  0.7834  38.561  1.1834 36.718  1.0668 1.842876       1.593264  
1 1 1 12 16 17 o 42.121  0.7008 17.758  0.5898  17.742  0.8531  17.773  0.8162  42.102  1.0131 42.140  0.9685 -0.3872299E-01 1.401556  
1 1 1 12 16 18 o 58.574  0.6260 34.332  0.7329  34.366  1.0560  34.301  1.0179  58.601  0.9010 58.547  0.8693 0.5387497E-01  1.251990  
1 1 1 12 16 19 o 15.016  1.5136 2.2618  0.4531  2.3091  0.6713  2.2222  0.6140  15.157  2.2145 14.874  2.0638 0.2830915      3.027136  
1 1 1 12 16 20 o 31.977  0.9039 10.237  0.5778  10.700  0.8290  9.8000  0.8058  32.680  1.2683 31.275  1.2882 1.404837       1.807792  
1 1 1 12 16 21 o 60.864  0.7331 37.095  0.8923  36.801  1.2681  37.384  1.2558  60.625  1.0459 61.104  1.0276 -0.4796448     1.466178  
1 1 1 12 16 22 o 51.424  0.7065 26.491  0.7264  26.073  1.0342  26.898  1.0205  51.023  1.0135 51.825  0.9845 -0.8024101     1.412943  
1 1 1 12 16 23 o 46.762  0.7366 21.920  0.6881  20.763  0.9730  23.078  0.9734  45.524  1.0687 48.000  1.0139 -2.475388      1.473111  
1 1 1 12 16 24 o 33.326  1.0321 11.028  0.6632  11.607  1.1071  10.704  0.8283  33.983  1.6289 32.668  1.2678 1.315239       2.064106  
1 1 1 12 16 25 o 21.562  1.6220 4.7130  0.6972  4.4770  1.0105  4.9275  0.9633  21.034  2.4020 22.090  2.1803 -1.055716      3.243927  
1 1 1 12 16 26 o 26.417  1.2094 7.2537  0.6176  5.8632  0.9431  8.2976  0.8172  24.100  1.9567 28.734  1.4220 -4.633944      2.418796  
1 1 1 12 16 27 f 51.296  0.7511 26.362  0.7697  27.330  1.1216  25.502  1.0582  52.182  1.0747 50.411  1.0496 1.770977       1.502243  
1 1 1 12 16 28 o 67.730  0.7905 46.054  1.0561  46.348  1.6366  45.844  1.3826  67.888  1.2053 67.571  1.0231 0.3167191      1.580979  
1 1 1 12 16 29 o 10.608  2.3617 1.0824  0.5922  1.7700  0.8775  0.5074  0.8024  12.748  3.3843 8.4684  3.2949 4.279581       4.723344  
1 1 1 12 16 30 o 10.659  2.1570 1.2319  0.5017  0.8100  0.7281  1.6133  0.6922  9.1432  3.2087 12.175  2.8834 -3.032227      4.313947  
1 1 1 12 16 31 o 21.859  1.2322 4.8671  0.5353  5.6871  0.7852  4.1549  0.7317  23.593  1.6639 20.125  1.8180 3.468472       2.464500  
1 1 1 12 16 32 o 9.7970  2.1230 1.0276  0.4913  0.4668  0.7181  1.5211  0.6736  7.9059  3.1078 11.688  2.8932 -3.782112      4.246044  
1 1 1 12 16 33 o 9.1215  2.0685 0.8985  0.4778  0.1554  0.7820  1.3412  0.6036  7.2760  3.0876 10.967  2.7535 -3.690948      4.137073  
1 1 1 12 16 34 o 19.951  1.4350 4.3262  0.5527  3.4045  0.8299  5.0606  0.7408  17.818  2.3289 22.085  1.6772 -4.267445      2.869990  
1 1 1 12 16 35 o 8.9459  2.3303 0.8480  0.5538  1.0496  0.8015  0.6639  0.7661  9.5651  3.3657 8.3267  3.2237 1.238383       4.660516  
1 1 1 12 16 36 o 9.0726  2.2071 0.8246  0.5623  -0.0343 0.8037  1.6482  0.7870  6.6563  2.9668 11.489  3.2687 -4.832548      4.414290  
1 1 1 12 16 37 o 10.665  2.2742 1.0694  0.5832  2.6924  0.9940  0.2172  0.7203  14.476  3.4725 6.8548  2.9376 7.621349       4.548366  
1 1 1 12 16 38 o 12.954  2.3190 2.0315  0.5634  2.7571  1.0354  1.7263  0.6715  14.143  3.6399 11.765  2.8744 2.377465       4.637976  
1 1 1 12 16 39 o 13.025  2.0200 2.3659  0.5342  1.3202  0.8478  3.0545  0.6880  9.6316  3.4542 16.418  2.0951 -6.786847      4.039911  
1 1 1 12 16 40 o 9.4050  2.5410 1.1757  0.6475  2.2015  1.1248  0.6673  0.7918  11.229  3.9834 7.5810  3.1556 3.648058       5.081916  
1 1 1 12 17 0  o 104.587 1.1708 109.470 2.4484  109.470 2.4484  109.470 2.4484  104.587 1.1708 104.587 1.1708 0.000000       0.000000  
1 1 1 12 17 1  f 118.844 0.7567 141.318 1.7985  140.128 2.5240  142.547 2.5635  118.336 1.0664 119.352 1.0739 -1.016342      1.513491  
1 1 1 12 17 2  o 88.953  0.8554 79.371  1.3580  79.587  1.5954  78.804  2.5876  89.190  0.8944 88.715  1.4584 0.4750061      1.710792  
1 1 1 12 17 3  o 96.546  0.8892 93.480  1.5480  93.714  1.8303  92.890  2.9013  96.780  0.9456 96.313  1.5062 0.4664536      1.778414  
1 1 1 12 17 4  o 81.788  0.8389 67.559  1.2306  68.345  1.4534  65.570  2.3126  82.651  0.8793 80.924  1.4289 1.727371       1.677716  
1 1 1 12 17 5  o 60.169  0.8792 36.180  1.0009  36.059  1.2290  36.418  1.7245  60.029  1.0237 60.309  1.4298 -0.2791405     1.758452  
1 1 1 12 17 6  o 44.942  0.8698 19.539  0.6676  18.949  0.7603  21.526  1.3949  43.520  0.8735 46.363  1.5043 -2.843140      1.739519  
1 1 1 12 17 7  o 138.007 1.1098 189.083 2.7943  186.719 3.3185  194.844 5.1805  136.581 1.2148 139.434 1.8577 -2.852463      2.219666  
1 1 1 12 17 8  o 58.468  0.8971 34.115  1.0083  33.844  1.2599  34.599  1.6817  58.154  1.0832 58.783  1.4304 -0.6291161     1.794299  
1 1 1 12 17 9  o 85.479  0.8757 72.762  1.3566  72.255  1.6057  74.028  2.5360  84.978  0.9447 85.979  1.4748 -1.000786      1.751417  
1 1 1 12 17 10 o 116.114 1.0090 132.212 2.1039  128.801 2.4645  141.380 4.0403  113.444 1.0862 118.784 1.7007 -5.339798      2.017980  
1 1 1 12 17 11 o 73.968  0.8494 54.908  1.1572  55.122  1.3897  54.424  2.0899  74.220  0.9362 73.716  1.4175 0.5036240      1.698784  
1 1 1 12 17 12 f 45.274  1.0908 20.534  0.9876  20.206  1.3887  20.868  1.4048  44.909  1.5461 45.639  1.5390 -0.7301140     2.181569  
1 1 1 12 17 13 o 113.910 1.2323 132.100 1.8650  132.804 1.9981  127.343 5.1958  115.207 0.8672 112.614 2.3069 2.592949       2.464527  
1 1 1 12 17 14 o 20.803  0.8944 4.2228  0.3654  3.7923  0.4660  4.9095  0.5886  19.463  1.1972 22.142  1.3291 -2.679144      1.788790  
1 1 1 12 17 15 o 15.430  1.3408 2.3775  0.4089  2.3219  0.5358  2.4551  0.6328  15.218  1.7605 15.642  2.0228 -0.4239016     2.681659  
1 1 1 12 17 16 o 97.305  0.7588 94.787  1.4609  94.799  1.9301  94.772  2.2353  97.320  0.9916 97.291  1.1488 0.2925110E-01  1.517564  
1 1 1 12 17 17 o 60.448  0.6980 36.575  0.8436  36.702  1.1791  36.441  1.2074  60.556  0.9735 60.339  1.0006 0.2172012      1.396022  
1 1 1 12 17 18 o 52.237  0.6966 27.306  0.7275  27.705  1.0442  26.930  1.0142  52.608  0.9925 51.867  0.9777 0.7408028      1.393172  
1 1 1 12 17 19 o 30.923  0.8896 9.5703  0.5499  9.9638  0.7915  9.2033  0.7645  31.537  1.2549 30.309  1.2612 1.227779       1.779125  
1 1 1 12 17 20 o 47.072  0.7250 22.220  0.6815  23.205  0.9531  21.190  0.9748  48.143  0.9899 46.002  1.0595 2.141521       1.450017  
1 1 1 12 17 21 o 43.866  0.7218 19.248  0.6322  19.695  0.9247  18.855  0.8664  44.343  1.0427 43.390  0.9984 0.9535713      1.443572  
1 1 1 12 17 22 o 53.978  0.6912 29.199  0.7454  28.733  1.0736  29.632  1.0357  53.560  1.0023 54.396  0.9520 -0.8357086     1.382323  
1 1 1 12 17 23 o 11.743  2.1201 1.4508  0.5027  1.6953  0.7216  1.2204  0.7007  12.673  2.9071 10.814  3.0866 1.859541       4.240114  
1 1 1 12 17 24 o 60.602  0.8004 36.696  0.9415  37.347  1.5346  36.303  1.1924  61.013  1.2576 60.191  0.9905 0.8220406      1.600789  
1 1 1 12 17 25 f 47.529  0.9418 22.636  0.8937  23.518  1.3110  21.870  1.2216  48.389  1.3547 46.669  1.3088 1.720303       1.883621  
1 1 1 12 17 26 o 32.132  0.9253 10.377  0.5945  10.528  0.8511  10.232  0.8307  32.360  1.3151 31.905  1.3019 0.4556980      1.850519  
1 1 1 12 17 27 o 30.707  0.9704 9.4496  0.5919  11.120  0.8682  7.9989  0.8090  33.241  1.3059 28.174  1.4357 5.067648       1.940775  
1 1 1 12 17 28 o 6.2780  2.0313 -0.5214 0.5773  -0.5406 0.8347  -0.5038 0.7992  6.3319  2.9000 6.2241  2.8452 0.1077890      4.062610  
1 1 1 12 17 29 o 43.992  0.8527 19.547  0.7445  19.859  0.9979  19.155  1.1180  44.412  1.1235 43.572  1.2829 0.8395653      1.705314  
1 1 1 12 17 30 o 27.467  1.0915 7.6518  0.5985  7.1485  0.8190  8.2287  0.8769  26.500  1.5452 28.433  1.5421 -1.932766      2.183039  
1 1 1 12 17 31 o 8.4539  2.0279 0.4866  0.4767  1.3633  0.7084  -0.2389 0.6444  11.057  3.0868 5.8511  2.6307 5.205680       4.055728  
1 1 1 12 17 32 o 7.4527  2.1233 0.3343  0.4941  0.1255  0.7153  0.5249  0.6835  6.9594  2.9530 7.9461  3.0517 -0.9866934     4.246528  
1 1 1 12 17 33 o 9.9464  2.2195 1.0749  0.5032  1.4807  0.7540  0.7490  0.6756  11.309  3.1936 8.5842  3.0831 2.724277       4.438957  
1 1 1 12 17 34 o 8.5244  2.2209 0.7059  0.4892  1.0394  0.8034  0.5095  0.6167  9.5395  3.3684 7.5093  2.8954 2.030251       4.441789  
1 1 1 12 17 35 o 10.527  2.2431 1.3094  0.5000  1.5088  0.8109  1.1871  0.6351  11.051  3.3662 10.002  2.9654 1.048634       4.486130  
1 1 1 12 17 36 o 26.471  1.2754 7.3488  0.6707  8.5022  1.0182  6.4650  0.8913  28.285  1.7999 24.658  1.8074 3.626339       2.550717  
1 1 1 12 17 37 o 11.352  2.6245 1.8118  0.6966  2.2071  1.0063  1.4482  0.9651  12.482  3.7395 10.222  3.6835 2.260037       5.248984  
1 1 1 12 17 38 o 9.1188  2.2837 0.9387  0.5630  1.7795  0.8564  0.2986  0.7472  11.317  3.4616 6.9201  2.9796 4.397287       4.567316  
1 1 1 12 17 39 f 7.2745  2.1738 0.4016  0.5371  0.9313  0.8689  0.0740  0.6834  8.4318  3.3830 6.1172  2.7309 2.314625       4.347685  
1 1 1 12 18 0  o 70.241  0.9730 49.382  1.3664  49.382  1.3664  49.382  1.3664  70.241  0.9730 70.241  0.9730 0.000000       0.000000  
1 1 1 12 18 1  o 115.660 0.7410 133.836 1.7135  134.934 2.4600  132.801 2.3881  116.120 1.0593 115.200 1.0365 0.9197311      1.482026  
1 1 1 12 18 2  o 74.033  0.8180 54.639  1.0503  54.423  1.2125  55.289  2.1021  73.756  0.8220 74.309  1.4145 -0.5533524     1.635957  
1 1 1 12 18 3  o 21.909  1.3793 4.1244  0.5542  3.1810  0.6452  6.7794  1.0823  17.817  1.8106 26.002  2.0813 -8.184706      2.758652  
1 1 1 12 18 4  o 36.106  0.9339 12.859  0.5636  12.706  0.6386  13.401  1.1990  35.636  0.8959 36.576  1.6390 -0.9402237     1.867894  
1 1 1 12 18 5  o 95.259  0.8979 90.211  1.5330  89.440  1.8006  92.243  2.9223  94.545  0.9522 95.972  1.5224 -1.427155      1.795714  
1 1 1 12 18 6  o 114.584 0.9816 131.912 2.0764  132.647 2.4993  130.275 3.7307  115.128 1.0854 114.039 1.6357 1.089363       1.963105  
1 1 1 12 18 7  o 52.615  0.9154 27.539  0.9221  27.118  1.1445  28.319  1.5569  52.054  1.0993 53.176  1.4639 -1.122841      1.830744  
1 1 1 12 18 8  o 25.973  1.2738 6.7541  0.6617  6.7541  0.6617  ?       ?       25.973  1.2738 ?       ?      ?              ?         
1 1 1 12 18 9  o 59.676  1.0285 35.612  1.2265  34.130  1.6934  37.246  1.7788  58.373  1.4505 60.979  1.4585 -2.605782      2.056997  
1 1 1 12 18 10 o 31.624  1.1531 10.684  0.6421  11.576  0.7662  8.5784  1.1768  34.007  1.1266 29.242  2.0122 4.764671       2.306140  
1 1 1 12 18 11 o 56.664  1.2584 31.214  1.3003  29.910  1.5337  34.549  2.4521  54.648  1.4032 58.679  2.0894 -4.031242      2.516862  
1 1 1 12 18 12 o 79.787  1.1225 64.008  1.3026  64.113  1.4193  63.449  3.2807  80.047  0.8866 79.527  2.0626 0.5200119      2.245085  
1 1 1 12 18 13 o 71.068  0.7267 50.635  1.0310  52.540  1.4338  48.596  1.4835  72.456  0.9894 69.680  1.0646 2.776527       1.453367  
1 1 1 12 18 14 o 41.383  0.6790 17.061  0.5517  16.738  0.7119  17.546  0.8728  40.898  0.8704 41.867  1.0424 -0.9696007     1.357956  
1 1 1 12 18 15 o 33.989  0.7269 11.591  0.4920  11.902  0.6714  11.230  0.7232  34.484  0.9735 33.493  1.0796 0.9902687      1.453705  
1 1 1 12 18 16 o 53.165  0.7082 28.293  0.7283  28.294  0.9198  28.292  1.1926  53.173  0.8649 53.158  1.1217 0.1524353E-01  1.416443  
1 1 1 12 18 17 o 45.733  0.7406 21.231  0.6612  22.447  0.8614  19.488  1.0315  47.355  0.9095 44.111  1.1692 3.244370       1.481288  
1 1 1 12 18 18 o 53.683  0.7273 28.719  0.7396  28.441  0.9078  29.268  1.2752  53.308  0.8515 54.058  1.1794 -0.7496033     1.454693  
1 1 1 12 18 19 o 14.945  1.5818 2.1924  0.4669  1.8672  0.6070  2.6639  0.7308  13.621  2.2279 16.269  2.2459 -2.647509      3.163518  
1 1 1 12 18 20 o 44.042  0.7435 19.301  0.6412  18.818  0.8219  20.051  1.0251  43.350  0.9479 44.734  1.1458 -1.383556      1.487092  
1 1 1 12 18 21 o 40.959  0.8205 16.698  0.6670  15.947  0.8818  17.702  1.0196  39.894  1.1052 42.023  1.2131 -2.129356      1.641031  
1 1 1 12 18 22 o 42.399  0.7501 17.964  0.6348  18.811  0.9345  17.238  0.8650  43.323  1.0785 41.475  1.0428 1.847843       1.500229  
1 1 1 12 18 23 o 67.620  0.6963 45.700  0.9404  42.959  1.2945  48.763  1.3684  65.478  0.9885 69.761  0.9808 -4.283867      1.392514  
1 1 1 12 18 24 o 51.272  0.8326 26.366  0.8260  26.413  1.3520  26.337  1.0433  51.288  1.3181 51.257  1.0177 0.3146744E-01  1.665257  
1 1 1 12 18 25 f 33.401  1.1138 11.284  0.7410  10.580  1.0750  11.922  1.0227  32.391  1.6595 34.412  1.4860 -2.020645      2.227543  
1 1 1 12 18 26 o 19.247  1.3629 3.7625  0.5236  3.5633  0.7499  3.9519  0.7313  18.739  2.0009 19.755  1.8509 -1.016235      2.725745  
1 1 1 12 18 27 o 41.535  0.8004 17.359  0.6644  16.952  0.9510  17.747  0.9286  41.054  1.1582 42.016  1.1051 -0.9619865     1.600808  
1 1 1 12 18 28 o 20.671  1.4636 4.3711  0.6046  4.2586  0.8657  4.4781  0.8446  20.400  2.1218 20.943  2.0164 -0.5423298     2.927161  
1 1 1 12 18 29 o 17.759  1.4636 3.2482  0.5191  3.4884  0.7446  3.0210  0.7241  18.409  2.0223 17.109  2.1162 1.300606       2.927121  
1 1 1 12 18 30 o 11.861  2.0493 1.5808  0.4921  1.1254  0.7112  1.9991  0.6816  10.150  3.1648 13.571  2.6042 -3.420876      4.098526  
1 1 1 12 18 31 o 14.861  1.7455 2.3835  0.5013  2.0657  0.7218  2.6797  0.6968  13.702  2.7306 16.019  2.1749 -2.317225      3.490905  
1 1 1 12 18 32 o 21.582  1.2441 4.8173  0.5360  4.7800  0.7804  4.8505  0.7374  21.480  1.8166 21.684  1.7003 -0.2046242     2.488204  
1 1 1 12 18 33 o 8.4790  2.2245 0.7247  0.5051  0.8866  0.7350  0.5797  0.6953  9.0082  3.2176 7.9498  3.0724 1.058411       4.448943  
1 1 1 12 18 34 o 14.655  1.8294 2.5440  0.4961  1.7861  0.7667  3.0899  0.6507  12.220  3.1246 17.090  1.9037 -4.869912      3.658871  
1 1 1 12 18 35 o 8.0006  2.2062 0.4186  0.5374  1.2163  0.8478  -0.1171 0.6948  9.9219  3.4644 6.0793  2.7326 3.842518       4.412395  
1 1 1 12 18 36 o 13.863  2.2672 2.3044  0.5974  2.9840  1.0093  1.9379  0.7412  15.218  3.4022 12.507  2.9976 2.710859       4.534362  
1 1 1 12 18 37 o 10.667  2.3234 1.4559  0.5309  1.7718  0.8711  1.2693  0.6696  11.384  3.4932 9.9504  3.0645 1.434017       4.646882  
1 1 1 12 18 38 o 6.8705  2.1308 0.2652  0.5555  0.4137  0.8527  0.1557  0.7322  7.2766  3.1586 6.4644  2.8610 0.8122101      4.261651  
1 1 1 12 18 39 o 6.7282  2.1342 0.2281  0.6031  -0.0433 0.8766  0.4720  0.8310  6.3227  2.9260 7.1337  3.1076 -0.8110399     4.268329  
1 1 1 12 19 0  o 62.870  0.9670 39.568  1.2153  39.568  1.2153  39.568  1.2153  62.870  0.9670 62.870  0.9670 0.000000       0.000000  
1 1 1 12 19 1  o 79.144  0.5932 62.659  0.9389  61.647  1.3190  63.699  1.3367  78.496  0.8402 79.792  0.8376 -1.296066      1.186379  
1 1 1 12 19 2  o 87.842  0.7640 77.249  1.3414  76.526  1.9282  77.927  1.8673  87.442  1.1025 88.242  1.0580 -0.7999878     1.528089  
1 1 1 12 19 3  o 78.917  0.8429 62.663  1.1824  63.044  1.3869  61.646  2.2624  79.379  0.8736 78.456  1.4418 0.9224014      1.685802  
1 1 1 12 19 4  o 67.295  0.8849 45.334  1.1304  45.323  1.3941  45.354  1.9312  67.295  1.0358 67.294  1.4349 0.1884460E-02  1.769728  
1 1 1 12 19 5  o 22.684  1.3427 4.8658  0.5182  4.6227  0.5868  5.7272  1.1045  21.485  1.3656 23.882  2.3124 -2.397310      2.685477  
1 1 1 12 19 6  o 11.318  2.2635 1.2950  0.4891  1.2904  0.5664  1.3087  0.9701  11.109  2.5937 11.526  3.7102 -0.4172029     4.526943  
1 1 1 12 19 7  o 36.440  0.9880 12.728  0.6238  12.196  0.7137  14.452  1.2843  34.908  1.0223 37.973  1.6911 -3.064499      1.976050  
1 1 1 12 19 8  f 17.534  1.8952 3.1337  0.5445  3.1264  0.6220  3.1578  1.1269  17.660  1.7609 17.408  3.3566 0.2524624      3.790451  
1 1 1 12 19 9  o 98.952  1.2140 97.959  1.8368  97.861  2.0253  98.413  4.3598  98.885  1.0241 99.020  2.2015 -0.1349792     2.427986  
1 1 1 12 19 10 o 59.773  1.1865 34.462  1.0965  33.723  1.2069  37.952  2.6239  58.048  1.0396 61.499  2.1333 -3.451508      2.373086  
1 1 1 12 19 11 o 79.112  1.2280 60.972  1.5277  65.634  3.5563  59.917  1.6918  80.857  2.1991 77.368  1.0933 3.488106       2.455921  
1 1 1 12 19 12 o 79.789  0.7542 63.577  1.1972  65.170  1.7968  62.305  1.6056  80.682  1.1135 78.896  1.0175 1.786148       1.508403  
1 1 1 12 19 13 o 31.272  0.7328 9.6949  0.4499  9.3203  0.5781  10.270  0.7165  30.516  0.9472 32.029  1.1185 -1.512194      1.465697  
1 1 1 12 19 14 o 44.768  0.7047 20.056  0.6224  20.033  0.8154  20.088  0.9633  44.741  0.9113 44.796  1.0753 -0.5491257E-01 1.409484  
1 1 1 12 19 15 o 10.821  1.9856 1.1960  0.4264  1.0703  0.5469  1.3908  0.6810  10.123  2.6647 11.519  2.9446 -1.395488      3.971282  
1 1 1 12 19 16 o 26.771  0.9630 7.2802  0.4895  7.5089  0.6091  6.8629  0.8227  27.383  1.1122 26.159  1.5724 1.223270       1.926005  
1 1 1 12 19 17 o 43.600  0.7155 18.726  0.6091  17.710  0.7721  20.401  0.9912  42.063  0.9178 45.136  1.0980 -3.073135      1.431078  
1 1 1 12 19 18 o 64.780  0.6790 42.053  0.8589  42.179  1.1023  41.859  1.3704  64.913  0.8490 64.648  1.0599 0.2652130      1.358040  
1 1 1 12 19 19 o 30.456  0.9164 9.1784  0.5490  8.6715  0.7066  9.9506  0.8721  29.415  1.2011 31.498  1.3843 -2.083326      1.832770  
1 1 1 12 19 20 o 42.656  0.7751 18.277  0.6466  18.449  0.8335  18.016  1.0245  42.919  0.9710 42.393  1.2083 0.5250969      1.550130  
1 1 1 12 19 21 o 35.382  0.8750 12.482  0.6046  12.221  0.7718  12.896  0.9728  34.917  1.1052 35.846  1.3570 -0.9290543     1.750075  
1 1 1 12 19 22 o 65.073  0.7271 42.783  0.9263  44.255  1.2050  40.657  1.4481  66.468  0.9064 63.678  1.1371 2.789944       1.454146  
1 1 1 12 19 23 o 55.851  0.7418 31.504  0.8109  32.450  1.0531  30.124  1.2709  56.906  0.9253 54.796  1.1596 2.109924       1.483529  
1 1 1 12 19 24 o 14.422  2.0922 2.1901  0.5936  2.5898  0.8393  1.7898  0.8398  15.923  2.6353 12.921  3.2503 3.002301       4.184453  
1 1 1 12 19 25 o 17.618  2.0796 3.3670  0.6717  3.6445  0.8420  2.8814  1.1139  18.919  2.2253 16.316  3.5139 2.602470       4.159244  
1 1 1 12 19 26 o 35.775  0.8835 12.912  0.6215  13.039  0.8104  12.732  0.9683  36.011  1.1252 35.540  1.3623 0.4713135      1.766914  
1 1 1 12 19 27 f 11.198  2.3472 1.3490  0.5626  1.3592  0.8157  1.3398  0.7769  11.243  3.3665 11.154  3.2719 0.8930969E-01  4.694473  
1 1 1 12 19 28 o 24.526  1.2637 6.1477  0.6198  6.2492  0.8827  6.0490  0.8706  24.727  1.7849 24.326  1.7894 0.4005718      2.527404  
1 1 1 12 19 29 o 33.001  0.8849 11.001  0.5833  11.608  0.8514  10.465  0.8008  33.854  1.2574 32.148  1.2455 1.706532       1.769882  
1 1 1 12 19 30 o 11.426  2.1171 1.4610  0.4890  1.5254  0.7133  1.4038  0.6718  11.652  3.0321 11.201  2.9555 0.4503908      4.234210  
1 1 1 12 19 31 o 12.446  1.9576 1.7540  0.4999  0.9786  0.7155  2.4935  0.6988  9.5105  3.1890 15.382  2.2714 -5.871929      3.915230  
1 1 1 12 19 32 o 16.605  1.5808 2.9865  0.5153  2.4038  0.7361  3.5465  0.7217  14.874  2.4746 18.337  1.9679 -3.463002      3.161683  
1 1 1 12 19 33 o 43.009  0.8372 18.886  0.7193  19.302  1.0464  18.514  0.9904  43.441  1.2044 42.578  1.1631 0.8633690      1.674319  
1 1 1 12 19 34 o 7.1283  2.1060 0.2486  0.5158  0.6456  0.7477  -0.1117 0.7124  8.0939  3.1742 6.1626  2.7687 1.931306       4.212008  
1 1 1 12 19 35 o 18.268  1.7154 3.6872  0.6018  3.9535  1.0107  3.5410  0.7490  18.507  2.7306 18.030  2.0771 0.4771099      3.430850  
1 1 1 12 19 36 o 22.622  1.4777 5.6381  0.6041  5.7886  1.1197  5.5763  0.7175  22.336  2.5064 22.908  1.5661 -0.5720539     2.955426  
1 1 1 12 19 37 o 7.6767  2.2126 0.6227  0.5220  0.7416  0.8546  0.5520  0.6593  8.0608  3.3091 7.2926  2.9381 0.7681952      4.425241  
1 1 1 12 19 38 o 7.6967  2.2765 0.6163  0.6064  0.1723  0.8554  1.0649  0.8598  6.7105  3.0234 8.6828  3.4041 -1.972240      4.552909  
1 1 1 12 20 0  o 10.249  2.4955 1.2216  0.4428  1.2216  0.4428  1.2216  0.4428  10.249  2.4955 10.249  2.4955 0.000000       0.000000  
1 1 1 12 20 1  o 47.718  0.6132 22.677  0.5740  22.252  0.7395  23.322  0.9105  47.160  0.7840 48.276  0.9430 -1.115616      1.226329  
1 1 1 12 20 2  o 55.091  0.5350 30.407  0.5867  29.883  0.8685  30.848  0.7957  54.652  0.7946 55.529  0.7165 -0.8777924     1.069912  
1 1 1 12 20 3  o 35.759  0.5685 12.734  0.3863  12.984  0.6617  12.605  0.4757  36.021  0.9185 35.498  0.6701 0.5237770      1.136938  
1 1 1 12 20 4  o 122.094 0.8316 149.364 2.0278  152.093 2.8089  146.394 2.9304  123.264 1.1394 120.924 1.2116 2.339447       1.663221  
1 1 1 12 20 5  o 31.800  1.3751 8.5704  0.6164  8.0179  0.6581  12.519  1.7595  28.301  1.1627 35.298  2.4924 -6.996899      2.750268  
1 1 1 12 20 6  o 65.837  1.1378 43.666  1.1694  43.809  1.2985  43.053  2.6900  66.164  0.9812 65.510  2.0532 0.6543045      2.275583  
1 1 1 12 20 7  o 28.437  2.8476 0.0000  0.0000  ?       ?       8.1368  1.6196  ?       ?      28.437  2.8476 ?              ?         
1 1 1 12 20 8  o 56.353  1.2358 30.961  1.1385  30.343  1.2766  33.363  2.5169  55.055  1.1594 57.651  2.1829 -2.596497      2.471641  
1 1 1 12 20 9  o 23.209  1.8674 5.4028  0.8668  5.4028  0.8668  ?       ?       23.209  1.8674 ?       ?      ?              ?         
1 1 1 12 20 10 o 68.447  0.6862 46.569  0.9113  45.600  1.1507  48.200  1.4926  67.505  0.8523 69.389  1.0756 -1.883873      1.372309  
1 1 1 12 20 11 o 53.604  0.9887 28.760  1.0599  28.760  1.0599  ?       ?       53.604  0.9887 ?       ?      ?              ?         
1 1 1 12 20 12 o 71.372  0.7363 51.025  1.0433  51.274  1.3951  50.709  1.5715  71.575  0.9745 71.170  1.1041 0.4046326      1.472659  
1 1 1 12 20 13 o 25.982  0.8533 6.6131  0.4284  6.2230  0.5334  7.3219  0.7190  24.931  1.0698 27.033  1.3298 -2.102858      1.706688  
1 1 1 12 20 14 o 7.8322  1.9522 0.5433  0.3853  0.6966  0.4956  0.3089  0.6128  8.3716  2.6475 7.2928  2.8696 1.078860       3.904317  
1 1 1 12 20 15 o 62.571  0.6482 38.998  0.7903  38.361  1.0057  40.024  1.2777  61.914  0.8122 63.229  1.0104 -1.314938      1.296355  
1 1 1 12 20 16 o 43.937  0.6980 19.447  0.6011  19.956  0.7818  18.711  0.9399  44.651  0.8755 43.224  1.0873 1.427250       1.395935  
1 1 1 12 20 17 o 40.373  0.7451 16.445  0.5904  16.990  0.7718  15.677  0.9168  41.192  0.9368 39.554  1.1590 1.638168       1.490255  
1 1 1 12 20 18 o 23.702  1.0900 5.6261  0.5054  5.5767  0.6490  5.7021  0.8056  23.580  1.3762 23.825  1.6907 -0.2453747     2.179998  
1 1 1 12 20 19 o 66.783  0.6979 44.830  0.9103  45.404  1.1719  43.955  1.4455  67.338  0.8701 66.229  1.0913 1.108856       1.395756  
1 1 1 12 20 20 o 34.869  0.8706 12.215  0.5943  12.294  0.7670  12.097  0.9400  35.021  1.0950 34.717  1.3538 0.3039970      1.741214  
1 1 1 12 20 21 o 30.507  0.9502 9.4403  0.5670  9.8611  0.7388  8.8368  0.8846  31.357  1.1780 29.658  1.4914 1.698927       1.900494  
1 1 1 12 20 22 o 39.521  0.8269 15.713  0.6381  15.858  0.8203  15.491  1.0156  39.768  1.0313 39.275  1.2929 0.4926224      1.653872  
1 1 1 12 20 23 o 32.409  0.9298 10.560  0.5905  10.557  0.7626  10.565  0.9334  32.420  1.1760 32.399  1.4406 0.2175903E-01  1.859657  
1 1 1 12 20 24 o 30.066  1.2795 8.9999  0.7392  8.6296  0.9167  9.6881  1.2497  29.242  1.5675 30.890  2.0228 -1.648178      2.559024  
1 1 1 12 20 25 o 13.597  2.3593 1.8352  0.6406  1.1690  0.8070  2.9709  1.0536  10.599  3.3812 16.595  3.2914 -5.995196      4.718679  
1 1 1 12 20 26 o 10.348  2.1341 1.1636  0.5002  1.5929  0.6571  0.5721  0.7714  12.160  2.7639 8.5358  3.2524 3.624137       4.268179  
1 1 1 12 20 27 f 20.038  1.4990 4.1228  0.5982  4.6795  0.8736  3.6312  0.8209  21.327  2.0482 18.749  2.1892 2.577433       2.997963  
1 1 1 12 20 28 o 33.790  0.9553 11.526  0.6403  11.139  0.8468  12.042  0.9786  33.158  1.2768 34.422  1.4214 -1.264244      1.910680  
1 1 1 12 20 29 o 7.3417  2.1254 0.2865  0.4912  0.2676  0.6411  0.3132  0.7643  7.0521  2.8757 7.6313  3.1305 -0.5792031     4.250841  
1 1 1 12 20 30 o 10.574  2.2111 1.2019  0.5039  0.8730  0.6580  1.6682  0.7837  9.0670  3.0582 12.080  3.1944 -3.013202      4.422295  
1 1 1 12 20 31 o 12.414  2.1525 1.7657  0.5239  1.6302  0.6784  1.9659  0.8245  11.906  2.8771 12.922  3.2024 -1.016103      4.305017  
1 1 1 12 20 32 o 7.2676  2.1309 0.3150  0.5130  0.5044  0.6692  0.0451  0.7989  7.6300  3.0000 6.9052  3.0271 0.7248521      4.261847  
1 1 1 12 20 33 o 10.585  2.2910 1.4146  0.5475  1.6828  0.7071  1.0130  0.8652  11.815  2.9886 9.3548  3.4732 2.460578       4.582023  
1 1 1 12 20 34 o 14.079  2.2966 2.5750  0.6417  2.9821  0.8117  1.8960  1.0482  16.299  2.4898 11.858  3.8597 4.441250       4.593103  
1 1 1 12 20 35 o 6.8803  2.1122 0.1028  0.5793  0.6497  0.7782  -0.5771 0.8677  7.9045  3.1891 5.8561  2.7705 2.048427       4.224417  
1 1 1 12 20 36 o 9.4661  2.2994 1.1843  0.5315  1.4251  0.7611  0.9550  0.7426  10.256  3.2850 8.6763  3.2184 1.579533       4.598795  
1 1 1 12 20 37 o 7.9488  2.0740 0.4291  0.6101  1.6308  0.7649  -1.6715 1.0113  10.755  3.2679 5.1429  2.5546 5.611728       4.147974  
1 1 1 12 21 0  o 73.337  1.0148 53.835  1.4877  53.835  1.4877  53.835  1.4877  73.337  1.0148 73.337  1.0148 0.000000       0.000000  
1 1 1 12 21 1  o 24.600  0.8543 6.0729  0.4170  5.9376  0.6265  6.1805  0.5588  24.352  1.2864 24.848  1.1244 -0.4968510     1.708521  
1 1 1 12 21 2  o 75.145  0.7271 56.437  1.0875  57.282  1.6255  55.753  1.4632  75.650  1.0743 74.640  0.9802 1.010490       1.454266  
1 1 1 12 21 3  o 89.645  0.8103 80.397  1.4460  80.959  2.1554  79.938  1.9499  89.925  1.1984 89.366  1.0910 0.5597992      1.620630  
1 1 1 12 21 4  o 62.520  1.0562 39.123  1.3206  39.123  1.3206  ?       ?       62.520  1.0562 ?       ?      ?              ?         
1 1 1 12 21 5  o 24.756  0.8765 5.9505  0.3695  6.4947  0.7736  5.7896  0.4206  25.459  1.5193 24.054  0.8744 1.405594       1.752924  
1 1 1 12 21 6  o 101.347 0.8563 102.591 1.6786  103.860 2.7567  101.843 2.1162  101.827 1.3536 100.867 1.0490 0.9600372      1.712506  
1 1 1 12 21 7  o 64.362  0.7675 0.0000  0.0000  ?       ?       41.447  0.9879  ?       ?      64.362  0.7675 ?              ?         
1 1 1 12 21 8  o 61.318  1.0331 37.637  1.2670  37.637  1.2670  ?       ?       61.318  1.0331 ?       ?      ?              ?         
1 1 1 12 21 9  o 81.535  0.7178 66.426  1.0887  66.226  1.3158  66.860  1.9385  81.355  0.8087 81.715  1.1861 -0.3601761     1.435551  
1 1 1 12 21 10 o 53.676  0.9464 28.837  1.0160  28.837  1.0160  ?       ?       53.676  0.9464 ?       ?      ?              ?         
1 1 1 12 21 11 o 54.193  0.6719 29.339  0.7273  28.279  0.9979  30.541  1.0623  53.151  0.9387 55.235  0.9616 -2.083611      1.343807  
1 1 1 12 21 12 o 29.265  0.7500 8.6563  0.4282  8.9689  0.5536  8.1909  0.6755  29.933  0.9247 28.596  1.1810 1.336794       1.499976  
1 1 1 12 21 13 o 16.003  1.2662 2.5353  0.3993  2.3806  0.5158  2.7667  0.6308  15.405  1.6743 16.600  1.9001 -1.194709      2.532491  
1 1 1 12 21 14 o 39.987  0.7932 16.056  0.6326  15.287  0.9151  16.760  0.8754  39.065  1.1712 40.910  1.0699 -1.844757      1.586356  
1 1 1 12 21 15 o 26.997  0.9028 7.2646  0.4758  7.1218  0.6071  7.4920  0.7661  26.661  1.1384 27.332  1.4014 -0.6708164     1.805557  
1 1 1 12 21 16 o 49.003  0.6829 24.145  0.6535  24.510  0.8415  23.591  1.0373  49.480  0.8504 48.527  1.0687 0.9521561      1.365770  
1 1 1 12 21 17 o 10.937  2.0201 1.3005  0.4518  1.5518  0.5807  0.9151  0.7192  12.180  2.4699 9.6938  3.1972 2.485860       4.040119  
1 1 1 12 21 18 o 30.550  0.8977 9.4009  0.5353  9.5459  0.6887  9.1797  0.8507  30.860  1.1159 30.241  1.4066 0.6187077      1.795480  
1 1 1 12 21 19 o 17.296  1.5042 3.1908  0.4892  3.7338  0.6319  2.3782  0.7729  19.270  1.6395 15.322  2.5223 3.947963       3.008300  
1 1 1 12 21 20 o 32.465  0.8990 10.679  0.5705  11.102  0.7411  10.065  0.8937  33.274  1.1137 31.656  1.4117 1.618170       1.798088  
1 1 1 12 21 21 o 15.613  1.6630 2.4469  0.5076  2.3484  0.6468  2.6049  0.8190  15.230  2.1234 15.996  2.5601 -0.7659321     3.326078  
1 1 1 12 21 22 o 33.178  0.9160 11.244  0.5919  11.962  0.7700  10.208  0.9254  34.516  1.1154 31.839  1.4532 2.676699       1.831901  
1 1 1 12 21 23 o 31.732  0.9425 10.187  0.5849  10.380  0.7563  9.8994  0.9227  32.132  1.1769 31.333  1.4724 0.7997189      1.884975  
1 1 1 12 21 24 o 32.604  1.2303 10.462  0.7669  9.7779  0.9407  11.818  1.3239  31.113  1.5118 34.095  1.9415 -2.981991      2.460655  
1 1 1 12 21 25 o 34.421  1.1632 11.719  0.7684  11.020  0.9483  13.055  1.3113  33.020  1.4360 35.822  1.8303 -2.801685      2.326366  
1 1 1 12 21 26 o 7.9205  2.0815 0.2089  0.4888  -0.4078 0.6284  1.1540  0.7780  5.4713  2.5101 10.370  3.3211 -4.898473      4.162972  
1 1 1 12 21 27 o 9.0149  2.2928 0.7730  0.5360  0.5314  0.7638  1.0073  0.7523  8.2622  3.2147 9.7676  3.2700 -1.505383      4.585532  
1 1 1 12 21 28 o 10.518  2.2207 1.2068  0.4969  1.0664  0.6463  1.4100  0.7772  9.8483  3.0061 11.188  3.2695 -1.339305      4.441463  
1 1 1 12 21 29 o 14.090  1.9235 2.1325  0.5150  1.8470  0.6631  2.5662  0.8173  12.937  2.6542 15.242  2.7846 -2.305447      3.846917  
1 1 1 12 21 30 o 10.316  2.2782 1.2064  0.5149  1.0625  0.6692  1.4152  0.8060  9.6697  3.0785 10.963  3.3592 -1.293442      4.556446  
1 1 1 12 21 31 o 13.852  2.0477 2.1966  0.5400  2.0586  0.6940  2.4082  0.8596  13.435  2.6778 14.270  3.0987 -0.8348246     4.095433  
1 1 1 12 21 32 o 13.646  2.0615 2.1673  0.5401  1.9737  0.7043  2.4438  0.8418  12.983  2.7923 14.309  3.0336 -1.326447      4.123087  
1 1 1 12 21 33 o 22.260  1.6076 5.4618  0.6793  5.4963  0.8439  5.3985  1.1449  22.696  1.8593 21.824  2.6230 0.8713722      3.215151  
1 1 1 12 21 34 o 10.220  2.5231 1.4200  0.6264  1.4548  0.7777  1.3559  1.0570  10.486  3.3168 9.9538  3.8030 0.5322266      5.046148  
1 1 1 12 21 35 o 22.194  1.5459 6.0051  0.6090  7.5894  0.7901  3.6862  0.9559  26.803  1.4739 17.586  2.7178 9.216814       3.091759  
1 1 1 12 21 36 f 8.1067  2.2853 0.1639  0.6014  -0.7128 0.7325  1.9762  1.0532  5.0671  2.4409 11.146  3.8642 -6.079297      4.570611  
1 1 1 12 22 0  o 74.347  0.9384 55.324  1.3949  55.324  1.3949  55.324  1.3949  74.347  0.9384 74.347  0.9384 0.000000       0.000000  
1 1 1 12 22 1  o 10.734  1.7039 1.1787  0.3706  1.6288  0.5364  0.7678  0.5125  12.736  2.1057 8.7310  2.6795 4.005213       3.407887  
1 1 1 12 22 2  o 53.730  0.5891 28.871  0.6327  29.380  0.9133  28.401  0.8773  54.185  0.8427 53.276  0.8233 0.9094276      1.178171  
1 1 1 12 22 3  o 47.934  0.5933 23.003  0.5661  22.870  0.8414  23.113  0.7652  47.806  0.8800 48.062  0.7961 -0.2562294     1.186643  
1 1 1 12 22 4  o 74.740  0.6103 55.959  0.9102  54.921  1.3261  56.883  1.2516  74.082  0.8950 75.397  0.8300 -1.315285      1.220645  
1 1 1 12 22 5  o 49.934  0.6962 23.367  0.6334  28.835  1.2222  21.359  0.7406  53.666  1.1387 46.202  0.8015 7.464405       1.392490  
1 1 1 12 22 6  o 80.867  0.6316 65.460  1.0161  65.288  1.5161  65.600  1.3690  80.767  0.9386 80.966  0.8454 -0.1988144     1.263184  
1 1 1 12 22 7  o 72.648  0.6416 52.734  0.8975  52.497  1.1248  53.148  1.4888  72.432  0.7765 72.863  1.0216 -0.4308472     1.283199  
1 1 1 12 22 8  f 96.810  0.8042 93.062  1.4127  91.985  1.6715  95.753  2.6426  95.868  0.8718 97.752  1.3517 -1.884560      1.608429  
1 1 1 12 22 9  o 44.890  0.6441 20.215  0.5767  20.899  0.7952  19.456  0.8375  45.696  0.8701 44.085  0.9498 1.610413       1.288150  
1 1 1 12 22 10 o 26.952  0.8864 7.2889  0.4770  7.5591  0.6640  7.0008  0.6857  27.471  1.2085 26.434  1.2970 1.037325       1.772792  
1 1 1 12 22 11 o 9.3515  1.9370 0.9041  0.3811  0.9639  0.4854  0.8080  0.6155  9.6060  2.5020 9.0969  2.9576 0.5091209      3.873958  
1 1 1 12 22 12 o 31.114  0.7673 9.5840  0.4666  9.1964  0.5942  10.208  0.7538  30.307  0.9802 31.921  1.1807 -1.614120      1.534581  
1 1 1 12 22 13 o 49.389  0.6464 24.416  0.6224  24.391  0.7958  24.455  0.9989  49.364  0.8060 49.415  1.0107 -0.5154800E-01 1.292740  
1 1 1 12 22 14 o 41.929  0.7882 17.631  0.6600  17.271  0.9536  17.962  0.9145  41.516  1.1484 42.343  1.0798 -0.8269882     1.576358  
1 1 1 12 22 15 o 26.711  0.9299 7.2919  0.4805  7.7699  0.6187  6.5651  0.7629  27.846  1.1109 25.575  1.4915 2.270878       1.859748  
1 1 1 12 22 16 o 30.796  0.8643 9.6733  0.5185  10.351  0.6759  8.7052  0.8082  32.139  1.0515 29.453  1.3720 2.686005       1.728590  
1 1 1 12 22 17 o 58.035  0.6859 33.820  0.7749  34.079  0.9906  33.412  1.2440  58.334  0.8491 57.735  1.0773 0.5991096      1.371724  
1 1 1 12 22 18 f 11.394  2.0271 1.2536  0.4651  0.7975  0.5886  2.0119  0.7590  8.9650  2.8905 13.823  2.8428 -4.857515      4.054243  
1 1 1 12 22 19 o 45.614  0.7472 20.936  0.6637  21.191  0.8496  20.536  1.0629  45.986  0.9238 45.241  1.1747 0.7456017      1.494428  
1 1 1 12 22 20 o 28.444  0.9868 8.1969  0.5459  8.4061  0.7003  7.8728  0.8717  28.930  1.2103 27.957  1.5589 0.9727840      1.973567  
1 1 1 12 22 21 o 17.657  1.4882 3.3071  0.4983  3.7587  0.6417  2.6209  0.7910  19.295  1.6629 16.020  2.4686 3.274572       2.976425  
1 1 1 12 22 22 o 34.679  0.8794 12.105  0.5958  12.117  0.7651  12.086  0.9496  34.725  1.1016 34.634  1.3710 0.9095383E-01  1.758723  
1 1 1 12 22 23 o 14.873  1.7755 2.2716  0.5047  2.1401  0.6426  2.4832  0.8155  14.469  2.2208 15.278  2.7708 -0.8093433     3.550990  
1 1 1 12 22 24 o 30.399  1.2781 9.5716  0.7408  10.005  0.9309  8.8226  1.2235  31.442  1.4802 29.355  2.0839 2.087429       2.556139  
1 1 1 12 22 25 o 8.8285  2.2066 0.6781  0.4886  0.3828  0.6297  1.1248  0.7747  7.4075  2.9108 10.250  3.3172 -2.842071      4.413210  
1 1 1 12 22 26 o 15.441  1.8563 2.6089  0.5469  3.0003  0.7402  2.1384  0.8115  16.996  2.1775 13.885  3.0071 3.111326       3.712663  
1 1 1 12 22 27 o 20.583  1.4477 4.3984  0.5959  4.4785  0.8484  4.3204  0.8371  20.770  2.0425 20.396  2.0522 0.3733788      2.895365  
1 1 1 12 22 28 o 6.9261  2.0556 -0.0578 0.5005  -0.5253 0.6473  0.6377  0.7895  5.3048  2.4776 8.5474  3.2807 -3.242646      4.111125  
1 1 1 12 22 29 o 22.925  1.2417 5.4151  0.5579  5.2086  0.7154  5.7357  0.8915  22.451  1.5931 23.398  1.9051 -0.9469223     2.483453  
1 1 1 12 22 30 o 22.632  1.2810 5.4448  0.5651  5.6911  0.7339  5.0860  0.8858  23.407  1.5678 21.856  2.0263 1.550943       2.562025  
1 1 1 12 22 31 o 8.6163  2.1816 0.7893  0.5199  1.2187  0.6777  0.1754  0.8104  10.079  3.0788 7.1533  3.0918 2.925952       4.363266  
1 1 1 12 22 32 o 7.9051  2.2722 -0.0837 0.6136  -0.9396 0.7632  1.4802  1.0317  5.1202  2.4726 10.690  3.8127 -5.569763      4.544302  
1 1 1 12 22 33 o 18.150  2.2266 3.6839  0.8082  3.6839  0.8082  ?       ?       18.150  2.2266 ?       ?      ?              ?         
1 1 1 12 22 34 o 14.036  2.0765 2.3921  0.5534  2.1698  0.7057  2.7471  0.8918  13.374  2.7326 14.697  3.1275 -1.322184      4.153090  
1 1 1 12 22 35 o 5.4044  1.8650 -0.9261 0.5961  -1.0343 0.7265  -0.7033 1.0429  4.6896  2.2966 6.1192  2.9391 -1.429645      3.729977  
1 1 1 12 22 36 o 5.8636  1.9543 -0.2390 0.5585  -0.1471 0.6676  -0.4534 1.0195  5.5571  2.5647 6.1700  2.9495 -0.6128511     3.908643  
1 1 1 12 23 0  o 22.680  1.2729 5.1970  0.5736  5.1970  0.5736  5.1970  0.5736  22.680  1.2729 22.680  1.2729 0.000000       0.000000  
1 1 1 12 23 1  o 87.919  0.6583 77.333  1.1569  78.533  1.6691  76.222  1.6050  88.575  0.9422 87.264  0.9197 1.310707       1.316605  
1 1 1 12 23 2  o 36.250  0.6581 13.178  0.4732  12.952  0.7131  13.356  0.6326  35.969  0.9913 36.530  0.8658 -0.5613251     1.316213  
1 1 1 12 23 3  o 64.151  0.6746 40.840  0.8166  42.267  1.4239  40.141  0.9967  64.967  1.0959 63.334  0.7869 1.633121       1.349106  
1 1 1 12 23 4  o 38.850  0.6411 15.206  0.4856  14.657  0.7714  15.566  0.6251  38.262  1.0080 39.439  0.7924 -1.177216      1.282213  
1 1 1 12 23 5  o 64.292  0.6025 41.467  0.7713  40.246  1.1364  42.510  1.0502  63.410  0.8961 65.175  0.8056 -1.765686      1.205001  
1 1 1 12 23 6  o 16.777  1.2270 2.8219  0.4073  2.8086  0.5374  2.8400  0.6243  16.734  1.6056 16.819  1.8560 -0.8524323E-01 2.454095  
1 1 1 12 23 7  o 19.904  1.0584 3.9782  0.4149  4.0094  0.5426  3.9342  0.6438  20.003  1.3562 19.806  1.6252 0.1971607      2.116765  
1 1 1 12 23 8  o 38.099  0.6815 14.552  0.5086  14.635  0.6571  14.428  0.8033  38.239  0.8593 37.959  1.0581 0.2799683      1.363076  
1 1 1 12 23 9  o 27.822  0.9035 7.7556  0.5027  7.8924  0.7156  7.6222  0.7064  28.064  1.2749 27.579  1.2807 0.4847927      1.807081  
1 1 1 12 23 10 f 9.1488  1.9242 0.7050  0.4118  0.1998  0.5343  1.4438  0.6462  6.5798  2.6475 11.718  2.7929 -5.137894      3.848325  
1 1 1 12 23 11 o 7.9510  1.9024 0.3656  0.3924  -0.0864 0.4964  1.1191  0.6409  5.5257  2.4044 10.376  2.9488 -4.850552      3.804800  
1 1 1 12 23 12 o 7.4124  1.9860 0.2604  0.4080  -0.0211 0.5105  0.7583  0.6790  5.7851  2.4759 9.0396  3.1058 -3.254445      3.971928  
1 1 1 12 23 13 o 44.441  0.6835 19.669  0.5882  19.341  0.7411  20.226  0.9670  43.953  0.8431 44.930  1.0761 -0.9774780     1.366998  
1 1 1 12 23 14 o 67.356  0.6712 45.555  0.8811  45.943  1.1287  44.948  1.4100  67.738  0.8331 66.975  1.0526 0.7633972      1.342412  
1 1 1 12 23 15 o 34.767  0.7946 12.010  0.5375  11.668  0.6807  12.578  0.8762  34.124  0.9974 35.410  1.2372 -1.286312      1.589149  
1 1 1 12 23 16 o 39.754  0.7524 15.744  0.5815  15.438  0.7367  16.248  0.9470  39.256  0.9384 40.252  1.1763 -0.9957962     1.504712  
1 1 1 12 23 17 o 31.235  0.8792 9.6734  0.5344  9.3043  0.6756  10.291  0.8736  30.460  1.1090 32.011  1.3645 -1.550751      1.758316  
1 1 1 12 23 18 o 29.236  1.0507 8.8614  0.5653  9.3190  0.6878  7.9082  0.9927  30.473  1.1285 27.999  1.7727 2.474211       2.101455  
1 1 1 12 23 19 o 20.447  1.2365 4.0936  0.4960  3.5974  0.6306  4.8984  0.8031  18.881  1.6700 22.013  1.8240 -3.132212      2.473066  
1 1 1 12 23 20 o 13.447  1.8857 2.1206  0.4811  2.8412  0.6222  1.0499  0.7585  16.748  1.8577 10.147  3.2822 6.600883       3.771466  
1 1 1 12 23 21 o 17.970  1.4266 3.2940  0.5026  3.3316  0.6520  3.2389  0.7891  18.128  1.7983 17.812  2.2150 0.3162651      2.853116  
1 1 1 12 23 22 o 36.004  0.8553 12.937  0.6035  12.494  0.7735  13.625  0.9648  35.246  1.0973 36.763  1.3122 -1.516296      1.710506  
1 1 1 12 23 23 o 24.213  1.2401 5.9726  0.6003  6.0980  0.8440  5.8443  0.8539  24.477  1.7240 23.948  1.7829 0.5292873      2.480128  
1 1 1 12 23 24 o 12.944  2.4764 1.7791  0.6372  1.4447  0.7898  2.4029  1.0787  11.395  3.2850 14.492  3.7066 -3.096785      4.952748  
1 1 1 12 23 25 o 22.245  1.2067 5.0430  0.5277  4.9344  0.6832  5.2038  0.8310  21.994  1.5531 22.495  1.8472 -0.5009327     2.413318  
1 1 1 12 23 26 o 8.3512  2.2854 0.5626  0.5486  0.7335  0.7676  0.3844  0.7842  8.8303  3.2728 7.8721  3.1909 0.9581966      4.570899  
1 1 1 12 23 27 o 8.8666  2.2070 0.8075  0.4941  0.9934  0.6522  0.5570  0.7570  9.5117  3.0403 8.2215  3.2000 1.290196       4.414052  
1 1 1 12 23 28 o 8.5393  2.2261 0.6518  0.5011  0.3620  0.6409  1.1078  0.8039  7.1955  2.8977 9.8831  3.3801 -2.687617      4.452191  
1 1 1 12 23 29 o 7.3100  2.1078 0.3306  0.5078  0.6484  0.6649  -0.1144 0.7868  8.0774  3.0355 6.5426  2.9253 1.534830       4.215628  
1 1 1 12 23 30 o 5.2650  1.7602 -0.6955 0.5055  -0.2754 0.6480  -1.3487 0.8079  5.6151  2.5648 4.9149  2.4113 0.7001739      3.520310  
1 1 1 12 23 31 o 11.867  2.5105 1.7213  0.6186  1.4531  0.7639  2.2320  1.0541  10.797  3.2628 12.937  3.8164 -2.140476      5.021033  
1 1 1 12 23 32 o 19.872  1.7815 4.6479  0.6600  4.9551  0.8242  4.0987  1.1019  21.345  1.9308 18.399  2.9946 2.945593       3.563040  
1 1 1 12 23 33 o 10.159  2.2881 1.3823  0.5647  1.8274  0.7447  0.7801  0.8663  11.938  3.0944 8.3811  3.3715 3.556627       4.576287  
1 1 1 12 23 34 o 14.405  2.2727 2.7594  0.6192  2.7381  0.7581  2.8021  1.0732  15.157  2.5010 13.653  3.7955 1.503038       4.545428  
1 1 1 12 23 35 f 14.774  2.0360 2.7149  0.5626  2.3000  0.6994  3.4758  0.9471  13.429  2.6991 16.119  3.0490 -2.689179      4.072047  
1 1 1 12 24 0  o 3.4873  2.4171 -0.3656 0.5427  -0.3656 0.5427  -0.3656 0.5427  3.4873  2.4171 3.4873  2.4171 0.000000       0.000000  
1 1 1 12 24 1  o 44.646  0.6227 19.939  0.5552  20.151  0.8104  19.752  0.7621  44.868  0.9030 44.424  0.8578 0.4443130      1.245489  
1 1 1 12 24 2  o 47.427  0.6157 22.503  0.5822  22.643  0.8587  22.384  0.7921  47.562  0.9027 47.293  0.8374 0.2694321      1.231340  
1 1 1 12 24 3  o 22.756  0.9415 5.2899  0.4179  4.6612  0.6443  5.7462  0.5490  21.561  1.4942 23.952  1.1460 -2.391512      1.883081  
1 1 1 12 24 4  o 76.823  0.7160 58.965  1.0861  58.300  1.4231  59.894  1.6810  76.312  0.9324 77.333  1.0869 -1.021172      1.432017  
1 1 1 12 24 5  o 40.645  0.7306 16.378  0.5895  15.266  0.7784  17.873  0.9027  39.045  0.9968 42.244  1.0685 -3.198792      1.461247  
1 1 1 12 24 6  o 72.994  0.6605 52.688  0.9185  51.247  1.1301  55.491  1.5764  71.555  0.7897 74.432  1.0590 -2.877502      1.320992  
1 1 1 12 24 7  o 58.359  0.6471 33.742  0.7264  32.832  0.9046  35.394  1.2189  57.272  0.7898 59.446  1.0252 -2.173512      1.294164  
1 1 1 12 24 8  o 44.404  0.7513 19.741  0.6669  20.103  0.9599  19.404  0.9274  44.797  1.0714 44.012  1.0535 0.7848701      1.502577  
1 1 1 12 24 9  o 49.230  0.7305 24.208  0.7180  25.410  1.0547  23.169  0.9801  50.365  1.0471 48.095  1.0189 2.269970       1.461022  
1 1 1 12 24 10 o 38.574  0.7057 14.706  0.5290  14.106  0.6668  15.725  0.8691  37.533  0.8883 39.616  1.0969 -2.082863      1.411477  
1 1 1 12 24 11 o 13.237  1.7171 1.8711  0.4242  2.0616  0.5387  1.5600  0.6885  14.313  1.8817 12.161  2.8729 2.152294       3.434281  
1 1 1 12 24 12 o 18.136  1.2670 3.3451  0.4426  3.4487  0.5603  3.1732  0.7216  18.530  1.5119 17.743  2.0335 0.7868710      2.533965  
1 1 1 12 24 13 o 54.448  0.6719 29.861  0.7125  30.435  0.9144  28.974  1.1369  55.129  0.8293 53.766  1.0573 1.362942       1.343726  
1 1 1 12 24 14 o 53.148  0.6923 28.235  0.7128  28.031  0.9005  28.577  1.1663  52.905  0.8511 53.391  1.0922 -0.4862747     1.384682  
1 1 1 12 24 15 o 34.191  0.8293 12.017  0.5465  13.007  0.7038  10.512  0.8675  36.025  0.9768 32.356  1.3405 3.669003       1.658624  
1 1 1 12 24 16 o 45.472  0.7275 20.558  0.6408  20.038  0.8062  21.449  1.0559  44.714  0.9015 46.230  1.1420 -1.515648      1.454952  
1 1 1 12 24 17 o 18.676  1.3326 3.5892  0.4782  3.7737  0.6074  3.2883  0.7756  19.351  1.5693 18.002  2.1543 1.348740       2.665263  
1 1 1 12 24 18 o 41.939  0.7667 17.862  0.6221  18.500  0.7936  16.845  1.0020  42.945  0.9239 40.932  1.2239 2.012932       1.533494  
1 1 1 12 24 19 o 13.244  1.8226 1.7049  0.4664  1.0232  0.5910  2.8307  0.7595  9.8385  2.8435 16.649  2.2810 -6.810518      3.645294  
1 1 1 12 24 20 o 21.716  1.2041 4.8290  0.5054  4.9934  0.6440  4.5652  0.8156  22.241  1.4478 21.191  1.9244 1.050888       2.408223  
1 1 1 12 24 21 o 16.899  1.4647 2.8691  0.4881  2.6353  0.6302  3.2196  0.7717  16.073  1.9603 17.726  2.1767 -1.652105      2.929313  
1 1 1 12 24 22 o 24.799  1.0834 6.1093  0.5289  5.5136  0.6792  7.0272  0.8432  23.315  1.4566 26.283  1.6040 -2.967213      2.166711  
1 1 1 12 24 23 o 15.767  2.1578 2.6596  0.6389  2.4026  0.8028  3.1038  1.0554  14.840  2.8070 16.694  3.2779 -1.854421      4.315581  
1 1 1 12 24 24 f 8.3121  2.3549 0.1654  0.6067  -0.3556 0.7542  1.1211  1.0215  6.1565  2.7990 10.468  3.7878 -4.311203      4.709744  
1 1 1 12 24 25 o 12.478  2.1365 1.7521  0.5274  1.7525  0.7230  1.7517  0.7709  12.511  2.9368 12.446  3.1039 0.6458092E-01  4.273074  
1 1 1 12 24 26 o 13.667  2.1146 2.1113  0.5637  2.5207  0.8106  1.7280  0.7844  15.066  2.7952 12.268  3.1738 2.797269       4.229149  
1 1 1 12 24 27 o 5.5013  1.8235 -0.6026 0.4927  -0.8141 0.6366  -0.2866 0.7780  4.7607  2.2889 6.2419  2.8392 -1.481249      3.646976  
1 1 1 12 24 28 o 7.4476  2.1325 0.4092  0.4982  0.5654  0.6455  0.1790  0.7835  7.7605  2.9700 7.1346  3.0610 0.6259122      4.265022  
1 1 1 12 24 29 o 23.263  1.2551 5.6462  0.5730  5.3560  0.7351  6.0958  0.9149  22.611  1.6255 23.914  1.9128 -1.303120      2.510141  
1 1 1 12 24 30 o 18.801  1.8117 3.9704  0.6508  3.9457  0.8126  4.0145  1.0870  19.045  2.1334 18.558  2.9287 0.4863110      3.623355  
1 1 1 12 24 31 o 8.3229  2.3792 0.7226  0.5951  0.7138  0.7363  0.7390  1.0103  8.0966  3.1551 8.5492  3.5619 -0.4525747     4.758335  
1 1 1 12 24 32 o 9.3146  2.4229 1.0032  0.5840  0.6318  0.7314  1.6563  0.9699  7.8003  3.1142 10.829  3.7127 -3.028619      4.845866  
1 1 1 12 24 33 o 6.6048  2.1179 0.0563  0.5849  0.0570  0.7227  0.0549  0.9957  6.2439  2.7973 6.9656  3.1806 -0.7217264     4.235734  
1 1 1 12 24 34 o 13.344  2.1534 2.2586  0.5518  1.7271  0.6908  3.1957  0.9172  11.261  3.0087 15.427  3.0816 -4.165883      4.306770  
1 1 1 12 25 0  o 68.316  0.8856 46.723  1.2096  46.723  1.2096  46.723  1.2096  68.316  0.8856 68.316  0.8856 0.000000       0.000000  
1 1 1 12 25 1  o 35.530  0.7146 12.657  0.5069  11.748  0.7154  13.573  0.7183  34.247  1.0445 36.814  0.9756 -2.567249      1.429253  
1 1 1 12 25 2  o 44.258  0.6508 19.653  0.5744  17.931  0.8128  21.372  0.8119  42.314  0.9604 46.202  0.8786 -3.888031      1.301643  
1 1 1 12 25 3  o 13.922  1.7010 1.9745  0.4634  1.8645  0.6256  2.1081  0.6897  13.389  2.4255 14.455  2.3855 -1.066349      3.401994  
1 1 1 12 25 4  o 20.168  1.1400 4.1507  0.4436  4.3610  0.5663  3.8167  0.7138  20.852  1.3578 19.484  1.8316 1.368017       2.280036  
1 1 1 12 25 5  o 8.1306  2.0441 0.5431  0.4141  0.3913  0.5347  0.7709  0.6548  7.2370  2.7216 9.0242  3.0507 -1.787160      4.088206  
1 1 1 12 25 6  o 47.733  0.6666 22.631  0.6159  22.095  0.7744  23.553  1.0161  46.978  0.8242 48.487  1.0478 -1.509048      1.333113  
1 1 1 12 25 7  o 15.496  1.5246 2.4189  0.4717  2.3918  0.6468  2.4497  0.6893  15.406  2.0993 15.585  2.2115 -0.1787739     3.049212  
1 1 1 12 25 8  o 10.757  2.1469 1.2085  0.4819  1.2277  0.6923  1.1905  0.6711  10.838  3.0598 10.676  3.0124 0.1627092      4.293825  
1 1 1 12 25 9  o 10.870  1.7814 1.3529  0.4252  2.0337  0.5460  0.3046  0.6776  14.210  1.9214 7.5311  3.0003 6.678483       3.562754  
1 1 1 12 25 10 o 34.368  0.7804 11.766  0.5213  11.532  0.6600  12.154  0.8497  33.926  0.9728 34.810  1.2205 -0.8838730     1.560715  
1 1 1 12 25 11 o 55.304  0.6747 30.629  0.7262  30.584  0.9257  30.701  1.1710  55.263  0.8375 55.345  1.0579 -0.8200073E-01 1.349322  
1 1 1 12 25 12 o 64.896  0.6753 42.284  0.8508  42.565  1.0822  41.831  1.3765  65.193  0.8300 64.598  1.0654 0.5956650      1.350559  
1 1 1 12 25 13 o 43.074  0.7227 18.454  0.6005  18.060  0.7516  19.151  0.9985  42.456  0.8851 43.692  1.1427 -1.236000      1.445414  
1 1 1 12 25 14 o 35.731  0.8008 12.914  0.5539  13.232  0.7052  12.401  0.8951  36.327  0.9706 35.134  1.2739 1.193535       1.601523  
1 1 1 12 25 15 o 23.075  1.0953 5.5303  0.4820  6.0087  0.6132  4.7570  0.7795  24.451  1.2539 21.699  1.7963 2.752314       2.190639  
1 1 1 12 25 16 o 34.403  0.8447 12.122  0.5579  12.787  0.7084  11.036  0.9054  35.696  0.9923 33.109  1.3673 2.586838       1.689407  
1 1 1 12 25 17 o 38.933  0.7937 15.109  0.5972  14.761  0.7492  15.716  0.9888  38.347  0.9769 39.519  1.2511 -1.171967      1.587326  
1 1 1 12 25 18 o 41.849  0.7750 17.532  0.6286  17.311  0.7939  17.904  1.0292  41.523  0.9559 42.175  1.2202 -0.6514282     1.550026  
1 1 1 12 25 19 o 13.294  1.8813 1.9908  0.4704  2.3534  0.5981  1.4031  0.7615  15.197  1.9678 11.390  3.2070 3.807227       3.762598  
1 1 1 12 25 20 o 8.9860  2.1868 0.7796  0.4660  0.7010  0.5928  0.9068  0.7538  8.4517  2.9020 9.5203  3.2722 -1.068603      4.373675  
1 1 1 12 25 21 o 34.239  0.8763 11.907  0.5832  12.071  0.7453  11.647  0.9369  34.592  1.0772 33.886  1.3824 0.7067909      1.752571  
1 1 1 12 25 22 o 16.453  1.5654 2.8127  0.5044  2.8033  0.6508  2.8269  0.7981  16.483  1.9742 16.423  2.4298 0.6069374E-01  3.130763  
1 1 1 12 25 23 o 30.150  1.2645 9.7324  0.7184  10.768  0.9102  8.0215  1.1702  32.528  1.3991 27.771  2.1068 4.756565       2.529032  
1 1 1 12 25 24 o 7.4862  2.1221 0.3266  0.4797  0.1446  0.6198  0.5984  0.7575  6.6063  2.7733 8.3660  3.2127 -1.759701      4.244164  
1 1 1 12 25 25 o 25.048  1.2393 6.4890  0.6204  6.8275  0.8949  6.1758  0.8608  25.682  1.7422 24.415  1.7629 1.266203       2.478511  
1 1 1 12 25 26 o 12.865  2.0889 1.8828  0.5338  1.2972  0.7108  2.6400  0.8083  10.486  3.1432 15.243  2.7522 -4.756669      4.177817  
1 1 1 12 25 27 o 5.4875  1.8330 -0.7538 0.5487  -0.1772 0.6523  -2.1488 1.0147  5.8596  2.6401 5.1154  2.5434 0.7441678      3.665932  
1 1 1 12 25 28 o 28.842  1.0771 8.7452  0.6042  8.9882  0.7769  8.3734  0.9610  29.505  1.3165 28.179  1.7051 1.325756       2.154218  
1 1 1 12 25 29 o 6.0306  1.9725 -0.4274 0.5773  -0.0133 0.7188  -1.1802 0.9692  6.3807  2.8279 5.6804  2.7506 0.7002964      3.945017  
1 1 1 12 25 30 f 8.7839  2.1768 0.8148  0.6043  1.6758  0.7577  -0.6904 1.0018  11.369  3.1985 6.1990  2.9535 5.169930       4.353574  
1 1 1 12 25 31 o 7.2574  2.2321 0.2537  0.5770  0.0738  0.7124  0.5971  0.9840  6.3877  2.8252 8.1271  3.4566 -1.739374      4.464252  
1 1 1 12 25 32 o 6.6724  2.0583 0.1721  0.5560  0.6086  0.6730  -0.7663 0.9867  7.4508  2.9823 5.8941  2.8377 1.556701       4.116652  
1 1 1 12 25 33 o 11.663  2.1667 2.0284  0.5429  2.4231  0.6774  1.3197  0.9077  14.012  2.5076 9.3132  3.5341 4.699308       4.333387  
1 1 1 12 26 0  o 52.967  0.8922 28.100  0.9446  28.100  0.9446  28.100  0.9446  52.967  0.8922 52.967  0.8922 0.000000       0.000000  
1 1 1 12 26 1  o 35.933  0.7302 12.914  0.5237  13.285  0.7699  12.595  0.7145  36.411  1.0572 35.455  1.0076 0.9555664      1.460457  
1 1 1 12 26 2  f 19.144  1.3181 3.7612  0.4929  4.1227  0.6519  3.2791  0.7530  20.254  1.6094 18.033  2.0879 2.221004       2.636171  
1 1 1 12 26 3  o 40.165  0.7350 16.162  0.5692  16.148  0.7154  16.185  0.9395  40.154  0.8909 40.177  1.1693 -0.2345657E-01 1.469962  
1 1 1 12 26 4  o 26.458  1.0270 7.1036  0.5366  8.2605  0.7510  5.8969  0.7670  28.692  1.3087 24.223  1.5831 4.469017       2.054007  
1 1 1 12 26 5  o 89.685  0.7295 79.795  1.2423  78.082  1.5251  83.174  2.1418  88.297  0.8636 91.073  1.1759 -2.775253      1.458948  
1 1 1 12 26 6  o 12.247  1.9761 1.5553  0.4750  1.2125  0.6375  1.9832  0.7123  10.738  2.9000 13.755  2.6850 -3.016971      3.952126  
1 1 1 12 26 7  o 46.948  0.7829 22.093  0.7345  22.176  1.0623  22.017  1.0166  47.030  1.1294 46.866  1.0846 0.1639214      1.565840  
1 1 1 12 26 8  o 32.505  0.8100 10.313  0.5133  9.4260  0.6459  11.832  0.8455  30.666  1.0531 34.343  1.2310 -3.677187      1.619993  
1 1 1 12 26 9  o 34.690  0.7860 12.070  0.5279  12.079  0.6678  12.055  0.8620  34.719  0.9617 34.661  1.2434 0.5742264E-01  1.571927  
1 1 1 12 26 10 o 23.355  1.0484 5.5313  0.4717  5.6676  0.5963  5.3034  0.7711  23.761  1.2548 22.949  1.6800 0.8112736      2.096850  
1 1 1 12 26 11 o 73.031  0.6862 53.787  0.9778  54.959  1.2595  52.008  1.5512  74.060  0.8503 72.001  1.0772 2.059189       1.372382  
1 1 1 12 26 12 o 41.567  0.7381 17.505  0.5960  18.089  0.7645  16.599  0.9516  42.479  0.8999 40.656  1.1703 1.822483       1.476300  
1 1 1 12 26 13 o 16.195  1.4629 2.6449  0.4575  2.6016  0.5743  2.7202  0.7566  16.043  1.7900 16.346  2.3143 -0.3033028     2.925718  
1 1 1 12 26 14 o 56.581  0.6911 32.130  0.7568  32.138  0.9569  32.116  1.2368  56.615  0.8451 56.546  1.0937 0.6926727E-01  1.382124  
1 1 1 12 26 15 o 40.207  0.7862 16.302  0.6133  16.478  0.7803  16.018  0.9919  40.516  0.9629 39.897  1.2431 0.6189423      1.572406  
1 1 1 12 26 16 o 20.626  1.2195 4.2930  0.4882  4.2394  0.6182  4.3819  0.7959  20.487  1.5088 20.765  1.9163 -0.2780724     2.439037  
1 1 1 12 26 17 o 24.328  1.0924 5.9333  0.5155  5.7719  0.6500  6.2069  0.8464  23.918  1.3589 24.738  1.7107 -0.8206081     2.184783  
1 1 1 12 26 18 f 31.112  0.9115 9.7888  0.5493  9.8346  0.6961  9.7131  0.8941  31.247  1.1138 30.978  1.4432 0.2692890      1.823035  
1 1 1 12 26 19 o 26.702  1.0158 7.1253  0.5274  6.7852  0.6648  7.7026  0.8662  25.895  1.2837 27.509  1.5745 -1.613768      2.031503  
1 1 1 12 26 20 o 16.803  1.4930 3.0188  0.4801  3.3508  0.6200  2.5216  0.7588  18.094  1.7132 15.513  2.4456 2.581216       2.985977  
1 1 1 12 26 21 o 8.0919  2.1065 0.4404  0.4656  0.0407  0.5966  1.0629  0.7446  6.2553  2.6770 9.9285  3.2532 -3.673190      4.213030  
1 1 1 12 26 22 o 15.577  2.1291 2.4132  0.6318  1.5855  0.7782  4.0135  1.0821  11.820  3.2096 19.333  2.7985 -7.513567      4.258291  
1 1 1 12 26 23 o 5.7738  1.9313 -0.8181 0.5911  -0.5068 0.7538  -1.3152 0.9527  5.8554  2.7111 5.6922  2.7512 0.1632743      3.862553  
1 1 1 12 26 24 o 9.9088  2.1766 1.0474  0.5113  0.4883  0.6987  1.6921  0.7502  7.7602  3.0607 12.057  3.0954 -4.297200      4.353140  
1 1 1 12 26 25 o 7.0532  2.1310 0.1147  0.5420  0.4860  0.7988  -0.2022 0.7379  7.9209  3.2166 6.1855  2.7962 1.735375       4.262070  
1 1 1 12 26 26 o 29.828  1.0053 9.0972  0.5874  8.7598  0.7522  9.6245  0.9403  29.211  1.2875 30.446  1.5443 -1.235136      2.010595  
1 1 1 12 26 27 f 8.2619  2.1451 0.6970  0.5369  1.1879  0.6468  -0.3908 0.9628  9.9089  3.0039 6.6149  3.0632 3.294040       4.290296  
1 1 1 12 26 28 o 8.4530  2.3450 0.5057  0.5723  0.0535  0.7000  1.4174  0.9939  6.4391  2.8281 10.467  3.7414 -4.027778      4.690005  
1 1 1 12 26 29 o 7.4946  2.2165 0.4423  0.5693  0.7356  0.7866  0.1199  0.8248  8.1633  3.2388 6.8258  3.0268 1.337580       4.432984  
1 1 1 12 26 30 o 15.300  2.0791 2.6489  0.6051  1.9420  0.7445  4.0244  1.0385  12.347  3.0327 18.252  2.8449 -5.905416      4.158260  
1 1 1 12 26 31 o 8.1815  2.0957 0.7995  0.5458  1.3952  0.6550  -0.5536 0.9872  10.237  3.0048 6.1257  2.9221 4.111538       4.191386  
1 1 1 12 26 32 o 17.917  1.6292 3.7190  0.5635  3.4580  0.7028  4.1889  0.9430  17.384  2.0213 18.450  2.5556 -1.065956      3.258314  
1 1 1 12 27 0  o 109.604 1.0884 120.318 2.3853  120.318 2.3853  120.318 2.3853  109.604 1.0884 109.604 1.0884 0.000000       0.000000  
1 1 1 12 27 1  o 61.429  0.7272 37.416  0.8677  36.186  1.0946  39.494  1.4233  60.102  0.9107 62.757  1.1340 -2.655834      1.454380  
1 1 1 12 27 2  o 42.516  0.7435 17.960  0.6006  17.621  0.7381  18.626  1.0331  41.942  0.8799 43.090  1.1988 -1.148380      1.487008  
1 1 1 12 27 3  o 25.320  1.0006 6.5199  0.4864  6.7436  0.6138  6.1422  0.7975  25.928  1.1836 24.712  1.6135 1.215975       2.001131  
1 1 1 12 27 4  o 71.529  0.6881 51.311  0.9431  51.399  1.1766  51.153  1.5775  71.637  0.8212 71.421  1.1043 0.2163467      1.376203  
1 1 1 12 27 5  o 18.854  1.3629 3.6350  0.5068  4.1264  0.6969  3.0837  0.7382  20.241  1.7216 17.466  2.1132 2.774832       2.725729  
1 1 1 12 27 6  o 59.826  0.7675 35.920  0.9179  35.102  1.3094  36.709  1.2870  59.153  1.1068 60.500  1.0637 -1.346493      1.535063  
1 1 1 12 27 7  o 7.5053  2.0409 0.3505  0.4591  0.6809  0.5657  -0.2872 0.7860  8.4184  2.8356 6.5923  2.9362 1.826154       4.081881  
1 1 1 12 27 8  o 36.654  0.7664 13.460  0.5471  13.386  0.6973  13.578  0.8822  36.538  0.9542 36.770  1.1997 -0.2320442     1.532882  
1 1 1 12 27 9  o 26.201  0.9530 6.9548  0.4850  7.1265  0.6206  6.6853  0.7773  26.638  1.1649 25.763  1.5085 0.8751907      1.905917  
1 1 1 12 27 10 o 21.567  1.1169 4.7243  0.4658  4.8269  0.5915  4.5569  0.7557  21.902  1.3503 21.233  1.7795 0.6696301      2.233827  
1 1 1 12 27 11 o 8.8782  2.0025 0.5598  0.4354  0.0455  0.5471  1.4484  0.7192  6.1312  2.5912 11.625  3.0537 -5.494021      4.004916  
1 1 1 12 27 12 o 44.553  0.7329 19.866  0.6318  19.665  0.7964  20.206  1.0378  44.274  0.8994 44.832  1.1574 -0.5583267     1.465764  
1 1 1 12 27 13 o 9.3289  2.0615 0.7105  0.4508  0.2341  0.5677  1.5233  0.7415  6.7766  2.7281 11.881  3.0913 -5.104577      4.122968  
1 1 1 12 27 14 o 58.946  0.7017 34.959  0.8009  35.132  1.0143  34.673  1.3050  59.173  0.8571 58.719  1.1112 0.4546242      1.403339  
1 1 1 12 27 15 o 58.615  0.7073 34.628  0.8034  34.932  1.0199  34.131  1.3043  58.992  0.8644 58.238  1.1198 0.7541618      1.414604  
1 1 1 12 27 16 f 25.675  1.0455 6.9162  0.5118  7.6607  0.6562  5.7596  0.8178  27.561  1.1904 23.789  1.7190 3.772207       2.090931  
1 1 1 12 27 17 o 28.142  0.9682 8.0775  0.5251  8.2234  0.6634  7.8324  0.8595  28.537  1.1623 27.747  1.5489 0.7906837      1.936474  
1 1 1 12 27 18 o 12.213  1.9680 1.6017  0.4611  1.4560  0.5878  1.8351  0.7436  11.548  2.6066 12.878  2.9493 -1.329758      3.936053  
1 1 1 12 27 19 o 10.856  2.0968 1.2272  0.4628  0.9266  0.5840  1.7346  0.7587  9.2625  2.8637 12.450  3.0637 -3.187050      4.193688  
1 1 1 12 27 20 o 45.343  0.7749 20.712  0.6845  20.455  0.8721  21.124  1.1048  45.032  0.9683 45.653  1.2100 -0.6208153     1.549788  
1 1 1 12 27 21 o 8.4423  2.2788 0.1248  0.5873  -0.6199 0.7340  1.4496  0.9790  5.5899  2.6186 11.295  3.7303 -5.704630      4.557594  
1 1 1 12 27 22 f 9.1033  2.3674 0.8213  0.5935  1.1660  0.7591  0.2790  0.9521  10.155  3.2834 8.0520  3.4114 2.102609       4.734791  
1 1 1 12 27 23 o 16.906  1.5044 2.9907  0.5003  2.7478  0.6423  3.3656  0.7979  16.114  1.9929 17.698  2.2541 -1.584213      3.008783  
1 1 1 12 27 24 o 6.0358  1.9470 -0.3265 0.5314  -0.6093 0.7722  -0.0721 0.7323  5.6585  2.6569 6.4131  2.8468 -0.7546487     3.894079  
1 1 1 12 27 25 o 11.006  2.0919 1.5083  0.5006  1.9775  0.6581  0.8642  0.7711  13.145  2.5955 8.8661  3.2813 4.279112       4.183759  
1 1 1 12 27 26 o 7.8930  2.2771 0.4570  0.5356  0.2625  0.6498  0.8690  0.9457  6.7797  2.8426 9.0063  3.5582 -2.226536      4.554240  
1 1 1 12 27 27 o 7.7797  2.2783 0.4850  0.5581  0.3996  0.6948  0.6401  0.9369  7.2200  2.9771 8.3395  3.4495 -1.119523      4.556606  
1 1 1 12 27 28 o 21.859  1.5715 5.3129  0.6758  4.9981  0.8714  5.7881  1.0705  21.239  2.0513 22.478  2.3812 -1.239405      3.142929  
1 1 1 12 27 29 o 9.3590  2.4370 1.1723  0.5932  1.2249  0.7297  1.0696  1.0189  9.6160  3.2204 9.1020  3.6586 0.5140171      4.874047  
1 1 1 12 27 30 o 22.360  1.3814 5.7359  0.5820  6.1559  0.7340  5.0250  0.9550  23.950  1.5324 20.771  2.2989 3.179316       2.762828  
1 1 1 12 27 31 o 7.0573  2.1384 0.4723  0.5257  0.4435  0.6613  0.5216  0.8667  6.8019  2.8604 7.3126  3.1795 -0.5106592     4.276803  
1 1 1 12 28 0  f 22.419  1.4631 5.1064  0.6503  5.1064  0.6503  5.1064  0.6503  22.419  1.4631 22.419  1.4631 0.000000       0.000000  
1 1 1 12 28 1  o 68.452  0.6964 47.487  0.9161  48.851  1.1555  45.180  1.5031  69.819  0.8275 67.085  1.1203 2.734329       1.392815  
1 1 1 12 28 2  o 45.088  0.7400 20.312  0.6312  20.133  0.7743  20.668  1.0901  44.817  0.8638 45.359  1.2017 -0.5414925     1.479909  
1 1 1 12 28 3  o 7.7577  2.1172 0.3943  0.4571  0.2813  0.5866  0.5688  0.7294  7.0371  2.7954 8.4782  3.1806 -1.441097      4.234481  
1 1 1 12 28 4  o 57.329  0.7987 33.005  0.9145  30.778  1.2826  35.308  1.3043  55.355  1.1585 59.302  1.0997 -3.946884      1.597355  
1 1 1 12 28 5  o 18.760  1.4690 3.5363  0.5470  4.2102  0.8153  2.9845  0.7377  20.380  2.0001 17.141  2.1519 3.239336       2.937910  
1 1 1 12 28 6  o 27.507  0.9186 7.5142  0.4935  7.1810  0.6273  8.0555  0.7996  26.732  1.1733 28.282  1.4137 -1.550022      1.837114  
1 1 1 12 28 7  o 22.361  1.0543 4.9761  0.4617  4.7376  0.5895  5.3547  0.7426  21.692  1.3587 23.029  1.6124 -1.337351      2.108549  
1 1 1 12 28 8  o 7.4879  2.0417 0.4006  0.4277  0.4767  0.5417  0.2746  0.6970  7.5187  2.7547 7.4571  3.0142 0.6161547E-01  4.083323  
1 1 1 12 28 9  o 15.991  1.4245 2.5668  0.4450  2.4527  0.5657  2.7520  0.7206  15.555  1.8184 16.427  2.1934 -0.8715792     2.849071  
1 1 1 12 28 10 f 34.005  0.8192 11.697  0.5419  11.927  0.6942  11.338  0.8672  34.459  1.0072 33.550  1.2924 0.9092903      1.638492  
1 1 1 12 28 11 o 8.2860  2.1050 0.6107  0.4369  0.5824  0.5587  0.6552  0.7011  7.9535  2.8088 8.6186  3.1361 -0.6651464     4.210031  
1 1 1 12 28 12 o 9.6822  1.9883 1.0312  0.4406  1.4194  0.5593  0.3964  0.7152  11.525  2.4968 7.8390  3.0951 3.686418       3.976650  
1 1 1 12 28 13 o 19.297  1.2603 3.8162  0.4677  3.8899  0.5892  3.6907  0.7687  19.599  1.5032 18.995  2.0234 0.6046238      2.520698  
1 1 1 12 28 14 o 18.742  1.3028 3.5917  0.4713  3.5935  0.5940  3.5886  0.7742  18.803  1.5796 18.681  2.0722 0.1212826      2.605568  
1 1 1 12 28 15 o 10.107  2.0954 0.9852  0.4557  0.5944  0.5705  1.6739  0.7573  7.9422  2.8351 12.272  3.0863 -4.329410      4.190830  
1 1 1 12 28 16 o 37.322  0.8090 14.045  0.5866  13.945  0.7448  14.208  0.9520  37.193  1.0012 37.451  1.2710 -0.2572594     1.617962  
1 1 1 12 28 17 o 8.0226  2.1509 0.5119  0.4608  0.3857  0.5774  0.7333  0.7648  7.1890  2.7955 8.8562  3.2698 -1.667171      4.301881  
1 1 1 12 28 18 o 18.348  1.3543 3.3236  0.4856  2.6392  0.6170  4.4378  0.7872  15.973  1.9313 20.724  1.8992 -4.750777      2.708691  
1 1 1 12 28 19 o 23.239  1.1474 5.6229  0.5156  5.9032  0.6608  5.1868  0.8241  24.074  1.3725 22.405  1.8391 1.669804       2.294808  
1 1 1 12 28 20 o 8.6376  2.2537 0.6715  0.5302  0.3209  0.7315  1.0597  0.7696  7.4626  3.0622 9.8126  3.3074 -2.350008      4.507318  
1 1 1 12 28 21 o 12.781  2.3070 2.0601  0.6085  2.4844  0.7681  1.3447  0.9973  14.869  2.6808 10.694  3.7553 4.174737       4.613934  
1 1 1 12 28 22 o 22.843  1.3970 5.3067  0.5725  5.0251  0.6682  6.0841  1.1104  22.022  1.5171 23.663  2.3463 -1.641308      2.793998  
1 1 1 12 28 23 o 11.319  2.3069 1.5470  0.5560  1.8245  0.7961  1.2827  0.7768  12.301  3.2044 10.338  3.3194 1.962169       4.613735  
1 1 1 12 28 24 o 11.945  2.2811 1.7736  0.5579  1.8318  0.7843  1.7140  0.7937  12.174  3.1849 11.715  3.2664 0.4581423      4.562136  
1 1 1 12 28 25 o 6.6957  2.1053 0.0155  0.5549  0.1301  0.6897  -0.1947 0.9342  6.5844  2.8492 6.8071  3.1002 -0.2226968     4.210598  
1 1 1 12 28 26 o 12.143  2.5522 2.0890  0.6670  2.2501  0.7975  1.7141  1.2166  13.425  3.0403 10.861  4.1002 2.564555       5.104433  
1 1 1 12 28 27 o 11.070  2.3349 1.6929  0.5758  1.9563  0.7242  1.2401  0.9495  12.501  2.9421 9.6388  3.6265 2.861789       4.669868  
1 1 1 12 28 28 o 9.3233  2.2023 1.2242  0.5481  1.6169  0.6560  0.3160  0.9977  11.204  2.9042 7.4421  3.3116 3.762388       4.404690  
1 1 1 12 28 29 f 6.4410  2.0130 0.1662  0.5145  0.3550  0.6502  -0.1501 0.8415  6.6728  2.8226 6.2091  2.8709 0.4636526      4.026062  
1 1 1 12 29 0  o 20.512  1.7284 4.3216  0.6994  4.3216  0.6994  4.3216  0.6994  20.512  1.7284 20.512  1.7284 0.000000       0.000000  
1 1 1 12 29 1  o 36.747  0.8096 13.915  0.5637  14.742  0.7056  12.456  0.9369  38.329  0.9205 35.166  1.3322 3.163235       1.619252  
1 1 1 12 29 2  o 24.515  1.0296 5.8427  0.4855  5.3170  0.5981  6.8585  0.8314  22.978  1.3015 26.052  1.5957 -3.073719      2.059192  
1 1 1 12 29 3  o 43.972  0.8628 19.419  0.7560  19.871  1.1238  19.046  1.0216  44.428  1.2648 43.515  1.1739 0.9127655      1.725573  
1 1 1 12 29 4  o 28.085  1.0887 8.0068  0.6076  7.5506  0.8958  8.3955  0.8268  27.322  1.6394 28.848  1.4331 -1.526848      2.177428  
1 1 1 12 29 5  o 8.7727  2.0951 0.7583  0.4331  0.8209  0.5553  0.6611  0.6921  8.9245  2.7994 8.6209  3.1180 0.3035984      4.190244  
1 1 1 12 29 6  o 16.663  1.3682 2.7535  0.4474  2.4872  0.5700  3.1807  0.7220  15.655  1.8204 17.670  2.0431 -2.015004      2.736403  
1 1 1 12 29 7  o 31.838  0.8460 10.163  0.5248  10.026  0.6682  10.384  0.8477  31.582  1.0579 32.094  1.3206 -0.5121593     1.692081  
1 1 1 12 29 8  o 28.015  0.9407 8.1197  0.5039  8.7137  0.6404  7.1542  0.8165  29.434  1.0879 26.595  1.5350 2.839174       1.881415  
1 1 1 12 29 9  o 28.053  0.9159 7.7832  0.4999  7.3052  0.6291  8.6017  0.8233  26.931  1.1680 29.175  1.4110 -2.244230      1.831734  
1 1 1 12 29 10 o 6.6976  1.9716 0.0954  0.4284  -0.0669 0.5442  0.3599  0.6946  5.7716  2.5145 7.6236  3.0376 -1.852013      3.943275  
1 1 1 12 29 11 o 8.1639  1.9111 0.5946  0.4343  1.1422  0.5518  -0.2964 0.7040  10.255  2.6661 6.0724  2.7389 4.182880       3.822288  
1 1 1 12 29 12 o 19.806  1.2383 4.0357  0.4736  4.1050  0.5999  3.9211  0.7715  20.094  1.4927 19.519  1.9763 0.5753250      2.476649  
1 1 1 12 29 13 o 22.341  1.1064 5.0471  0.4797  4.9215  0.6058  5.2583  0.7856  22.020  1.3756 22.662  1.7333 -0.6426029     2.212822  
1 1 1 12 29 14 o 22.436  1.1536 5.2527  0.4960  5.5761  0.6305  4.7274  0.8036  23.439  1.3450 21.433  1.8746 2.005713       2.307165  
1 1 1 12 29 15 o 18.734  1.3011 3.5196  0.4766  3.1909  0.6028  4.0676  0.7783  17.636  1.7090 19.833  1.9622 -2.196499      2.602118  
1 1 1 12 29 16 f 10.353  2.0815 1.2206  0.4553  1.3917  0.5813  0.9492  0.7322  11.231  2.6314 9.4756  3.2259 1.755490       4.163022  
1 1 1 12 29 17 o 34.362  0.8661 12.089  0.5784  12.461  0.7425  11.515  0.9225  35.105  1.0575 33.620  1.3720 1.485291       1.732295  
1 1 1 12 29 18 o 25.509  1.0782 6.8260  0.5303  7.3468  0.6829  6.0349  0.8415  26.861  1.2711 24.156  1.7419 2.705320       2.156355  
1 1 1 12 29 19 o 14.067  1.9585 2.2704  0.5439  1.1202  0.7502  3.5446  0.7897  9.8839  3.2654 18.250  2.1634 -8.366446      3.917088  
1 1 1 12 29 20 f 6.3112  2.0521 -0.4336 0.5807  -0.6689 0.7401  -0.0566 0.9368  5.4355  2.5660 7.1868  3.2032 -1.751292      4.104260  
1 1 1 12 29 21 o 6.9958  2.1822 -0.2844 0.5918  -0.8016 0.7379  0.6483  0.9908  5.2436  2.5073 8.7480  3.5724 -3.504401      4.364433  
1 1 1 12 29 22 o 8.5525  2.2919 0.6050  0.5143  0.2840  0.6164  1.3404  0.9331  6.7509  2.7956 10.354  3.6326 -3.603209      4.583802  
1 1 1 12 29 23 o 12.890  2.5308 2.1584  0.6840  2.5003  0.9610  1.8073  0.9738  14.057  3.4415 11.723  3.7117 2.333145       5.061677  
1 1 1 12 29 24 o 16.101  2.1157 3.1944  0.6351  3.4460  0.8063  2.7830  1.0308  17.606  2.2898 14.597  3.5582 3.008889       4.231305  
1 1 1 12 29 25 o 7.1208  2.1911 0.2747  0.5844  0.4361  0.7506  0.0265  0.9311  7.3032  3.0582 6.9383  3.1386 0.3648629      4.382160  
1 1 1 12 29 26 o 7.2867  2.1964 0.2466  0.5313  -0.0515 0.6414  0.8986  0.9485  5.8536  2.6286 8.7197  3.5196 -2.866092      4.392845  
1 1 1 12 29 27 o 6.7423  2.0491 0.1229  0.4982  -0.3075 0.6295  0.8443  0.8150  5.2366  2.4448 8.2480  3.2891 -3.011439      4.098228  
1 1 1 12 29 28 o 7.3512  2.1666 0.4941  0.5104  0.2485  0.6353  0.9411  0.8572  6.3245  2.7356 8.3778  3.3606 -2.053278      4.333258  
1 1 1 12 30 0  o 71.912  0.9904 51.877  1.4238  51.877  1.4238  51.877  1.4238  71.912  0.9904 71.912  0.9904 0.000000       0.000000  
1 1 1 12 30 1  o 57.473  0.8433 33.309  0.9683  32.513  1.3905  34.058  1.3493  56.795  1.2241 58.152  1.1602 -1.356731      1.686564  
1 1 1 12 30 2  o 42.563  0.8906 18.206  0.7550  18.969  1.1288  17.588  1.0156  43.355  1.3018 41.772  1.2157 1.583824       1.781157  
1 1 1 12 30 3  o 34.609  0.9825 12.095  0.6779  12.241  1.0019  11.972  0.9206  34.787  1.4400 34.430  1.3370 0.3570709      1.964962  
1 1 1 12 30 4  o 30.503  0.8884 9.4742  0.5191  9.6977  0.6514  9.0852  0.8593  31.042  1.0492 29.964  1.4340 1.078644       1.776824  
1 1 1 12 30 5  o 24.504  1.0083 6.0514  0.4818  5.9568  0.6142  6.2027  0.7766  24.288  1.2645 24.719  1.5709 -0.4312649     2.016549  
1 1 1 12 30 6  o 30.087  0.8816 9.0597  0.5147  8.8056  0.6490  9.4903  0.8449  29.558  1.0979 30.616  1.3798 -1.058279      1.763295  
1 1 1 12 30 7  o 8.5467  2.0832 0.6774  0.4261  0.4960  0.5441  0.9652  0.6854  7.5127  2.7599 9.5806  3.1211 -2.067991      4.166329  
1 1 1 12 30 8  o 20.430  1.1530 4.1386  0.4616  3.7018  0.5860  4.8528  0.7494  19.072  1.5364 21.789  1.7198 -2.716568      2.306095  
1 1 1 12 30 9  o 8.2062  2.0887 0.5816  0.4315  0.3978  0.5469  0.8846  0.7021  7.1396  2.7334 9.2728  3.1590 -2.133255      4.177364  
1 1 1 12 30 10 f 32.649  0.8436 10.480  0.5333  9.6564  0.6644  11.972  0.8945  30.931  1.0739 34.367  1.3014 -3.435455      1.687266  
1 1 1 12 30 11 o 22.049  1.1072 4.7942  0.4767  4.2392  0.6002  5.7418  0.7844  20.405  1.4708 23.692  1.6554 -3.286474      2.214384  
1 1 1 12 30 12 o 24.824  1.0607 6.5445  0.4997  7.3556  0.6414  5.2916  0.7972  26.953  1.1899 22.696  1.7563 4.257160       2.121404  
1 1 1 12 30 13 o 32.112  0.8751 10.389  0.5439  10.185  0.6845  10.738  0.8956  31.742  1.0783 32.483  1.3786 -0.7403564     1.750198  
1 1 1 12 30 14 o 22.294  1.1543 5.2500  0.4908  5.7047  0.6255  4.5214  0.7917  23.685  1.3204 20.903  1.8938 2.782238       2.308662  
1 1 1 12 30 15 o 10.354  2.1181 1.2155  0.4593  1.2851  0.5851  1.1038  0.7414  10.726  2.7219 9.9820  3.2461 0.7435760      4.236258  
1 1 1 12 30 16 o 19.239  1.2934 3.6665  0.4850  3.0326  0.6088  4.7680  0.8025  17.091  1.7810 21.387  1.8760 -4.296322      2.586782  
1 1 1 12 30 17 o 8.1998  2.1545 0.6578  0.4607  0.6136  0.5842  0.7305  0.7493  7.8392  2.8618 8.5605  3.2214 -0.7212620     4.309035  
1 1 1 12 30 18 o 16.118  2.1209 3.2802  0.6143  3.8963  0.7658  2.1689  1.0286  19.147  1.9998 13.089  3.7408 6.058028       4.241850  
1 1 1 12 30 19 o 7.8582  2.3325 0.3650  0.5954  0.2857  0.7386  0.5122  1.0062  7.2354  3.0319 8.4809  3.5454 -1.245567      4.665034  
1 1 1 12 30 20 f 13.618  2.2415 2.4494  0.6196  2.9948  0.7728  1.4673  1.0369  16.502  2.3414 10.735  3.8231 5.767443       4.483095  
1 1 1 12 30 21 o 11.092  2.2879 1.5094  0.5190  1.4729  0.6332  1.5842  0.9059  11.099  2.8407 11.085  3.5872 0.1379299E-01  4.575706  
1 1 1 12 30 22 o 7.6347  2.3420 0.1192  0.7136  -0.8124 1.0916  0.8144  0.9430  6.4652  3.0814 8.8042  3.5276 -2.339010      4.683919  
1 1 1 12 30 23 o 5.3093  1.8242 -1.3987 0.6336  -0.3193 0.8805  -2.5578 0.9124  6.2765  2.9153 4.3422  2.1935 1.934297       3.648331  
1 1 1 12 30 24 f 15.900  1.9421 2.9472  0.5633  2.7963  0.6832  3.2677  0.9956  15.822  2.1592 15.977  3.2288 -0.1557131     3.884204  
1 1 1 12 30 25 o 7.7631  2.1843 0.6772  0.5026  0.6982  0.6411  0.6437  0.8094  7.7337  2.9598 7.7926  3.2133 -0.5886936E-01 4.368679  
1 1 1 12 30 26 o 7.3871  2.1019 0.5712  0.5059  0.8788  0.6361  0.0418  0.8346  8.2639  2.9891 6.5103  2.9558 1.753574       4.203747  
1 1 1 12 30 27 o 16.878  1.7690 3.4901  0.5517  3.4629  0.6874  3.5393  0.9250  17.407  1.9745 16.348  2.9358 1.059698       3.537979  
1 1 1 12 31 0  o 11.548  4.8448 2.0075  1.1176  2.0075  1.1176  2.0075  1.1176  11.548  4.8448 11.548  4.8448 0.000000       0.000000  
1 1 1 12 31 1  o 20.232  1.9367 4.7451  0.6749  3.3960  1.1501  5.4538  0.8336  17.406  3.4258 23.058  1.8076 -5.652084      3.873410  
1 1 1 12 31 2  o 39.468  1.0833 16.634  0.7666  17.794  0.9219  14.032  1.3804  41.983  1.0979 36.952  1.8678 5.031025       2.166629  
1 1 1 12 31 3  o 32.814  0.8631 10.900  0.5452  10.911  0.6845  10.881  0.9018  32.890  1.0406 32.739  1.3773 0.1507149      1.726231  
1 1 1 12 31 4  o 23.873  1.0492 5.7547  0.4853  5.6200  0.6114  5.9842  0.7979  23.547  1.2982 24.199  1.6486 -0.6519642     2.098380  
1 1 1 12 31 5  o 29.626  0.8983 8.7602  0.5152  8.3885  0.6455  9.4126  0.8551  28.816  1.1200 30.436  1.4047 -1.620085      1.796550  
1 1 1 12 31 6  o 13.831  1.7119 2.0496  0.4464  2.0914  0.5677  1.9819  0.7224  14.227  1.9950 13.435  2.7825 0.7925768      3.423808  
1 1 1 12 31 7  o 23.884  1.0530 5.9767  0.4829  6.5300  0.6214  5.1336  0.7671  25.391  1.2238 22.376  1.7140 3.014469       2.106019  
1 1 1 12 31 8  o 22.012  1.1346 5.0436  0.4787  5.2969  0.6064  4.6247  0.7798  22.836  1.3277 21.187  1.8402 1.648674       2.269213  
1 1 1 12 31 9  o 31.931  0.8735 10.452  0.5394  10.816  0.6880  9.8713  0.8689  32.721  1.0513 31.140  1.3952 1.581121       1.746961  
1 1 1 12 31 10 o 13.623  1.7497 2.0480  0.4472  2.2218  0.5720  1.7747  0.7174  14.642  1.9532 12.604  2.9037 2.038532       3.499440  
1 1 1 12 31 11 o 6.0120  1.8868 -0.1290 0.4400  -0.1391 0.5562  -0.1122 0.7193  5.5876  2.4806 6.4364  2.8438 -0.8487763     3.773685  
1 1 1 12 31 12 o 27.674  0.9732 7.8619  0.5195  8.0105  0.6574  7.6146  0.8478  28.100  1.1697 27.248  1.5558 0.8522472      1.946461  
1 1 1 12 31 13 o 22.721  1.1051 5.2011  0.4868  4.8853  0.6094  5.7578  0.8091  21.853  1.3943 23.589  1.7150 -1.735771      2.210274  
1 1 1 12 31 14 o 7.5597  2.0230 0.3602  0.4337  -0.0165 0.5513  0.9721  0.7027  5.7893  2.5265 9.3301  3.1603 -3.540836      4.046039  
1 1 1 12 31 15 o 8.3671  2.1191 0.7386  0.4430  0.7272  0.5673  0.7564  0.7091  8.2056  2.8369 8.5285  3.1486 -0.3229542     4.238141  
1 1 1 12 31 16 f 22.072  1.1770 4.8727  0.5054  4.2229  0.6316  6.0299  0.8428  20.164  1.5661 23.980  1.7573 -3.815893      2.353914  
1 1 1 12 31 17 o 22.214  1.6219 5.6423  0.6559  6.2682  0.8126  4.4721  1.1112  24.497  1.6586 19.930  2.7876 4.566206       3.243719  
1 1 1 12 31 18 o 29.923  1.2918 9.3619  0.7238  9.0830  0.8771  9.9573  1.2817  29.534  1.4849 30.312  2.1142 -0.7775440     2.583574  
1 1 1 12 31 19 o 13.231  2.7800 1.8779  0.6053  1.6389  0.6527  3.3471  1.6184  11.738  2.8128 14.724  4.7961 -2.986548      5.560099  
1 1 1 12 31 20 o 15.587  2.1975 2.5169  0.6344  1.7736  0.7483  4.4155  1.1960  11.974  3.1008 19.199  3.1147 -7.224794      4.394986  
1 1 1 12 31 21 f 8.8117  2.6143 0.7610  0.7934  0.2828  1.0961  1.2873  1.1499  7.8042  3.4719 9.8192  3.9096 -2.015013      5.228679  
1 1 1 12 31 22 o 9.7471  2.4236 1.1793  0.6133  0.6322  0.8254  1.8538  0.9165  7.9480  3.2556 11.546  3.5912 -3.598112      4.847228  
1 1 1 12 31 23 o 20.515  1.3674 4.4047  0.5452  3.6438  0.6801  5.7734  0.9121  18.232  1.8650 22.799  2.0002 -4.567337      2.734846  
1 1 1 12 31 24 o 7.5986  2.1874 0.5977  0.5066  0.4439  0.6383  0.8595  0.8328  6.9124  2.8524 8.2849  3.3170 -1.372493      4.374846  
1 1 1 12 31 25 o 5.9689  1.8965 -0.0643 0.5087  0.4010  0.6371  -0.8824 0.8448  6.7004  2.8122 5.2373  2.5454 1.463138       3.793087  
1 1 1 12 32 0  o 28.837  1.7518 8.5243  1.0026  8.5243  1.0026  8.5243  1.0026  28.837  1.7518 28.837  1.7518 0.000000       0.000000  
1 1 1 12 32 1  o 56.096  0.8698 31.914  0.9741  31.965  1.3384  31.857  1.4203  56.167  1.1915 56.024  1.2676 0.1428528      1.739665  
1 1 1 12 32 2  o 13.087  2.2535 1.9643  0.5863  2.2008  0.7936  1.6802  0.8701  14.066  2.9188 12.108  3.4343 1.958347       4.507048  
1 1 1 12 32 3  o 34.382  1.1123 11.944  0.6786  11.766  0.7921  12.434  1.3158  34.085  1.1619 34.678  1.8971 -0.5925064     2.224682  
1 1 1 12 32 4  o 16.338  1.4689 2.5951  0.4638  2.0106  0.5761  3.6717  0.7819  13.898  2.0725 18.777  2.0820 -4.879559      2.937736  
1 1 1 12 32 5  o 10.100  2.0906 1.1295  0.4402  1.1259  0.5562  1.1354  0.7200  10.080  2.7029 10.121  3.1901 -0.4158688E-01 4.181200  
1 1 1 12 32 6  o 24.623  1.0408 6.3291  0.4940  6.7948  0.6351  5.6157  0.7859  25.874  1.2272 23.372  1.6813 2.502222       2.081584  
1 1 1 12 32 7  o 24.245  1.0391 5.9706  0.4919  5.8373  0.6279  6.1824  0.7915  23.950  1.3108 24.539  1.6126 -0.5888271     2.078200  
1 1 1 12 32 8  o 10.521  2.0612 1.2304  0.4384  1.1768  0.5536  1.3204  0.7179  10.268  2.6706 10.773  3.1404 -0.5043592     4.122404  
1 1 1 12 32 9  o 7.4870  1.9942 0.4721  0.4303  0.7577  0.5506  0.0240  0.6896  8.4195  2.7973 6.5546  2.8428 1.864908       3.988315  
1 1 1 12 32 10 o 6.3862  1.9344 0.0962  0.4319  0.1569  0.5452  -0.0062 0.7079  6.2424  2.6097 6.5300  2.8562 -0.2876086     3.868896  
1 1 1 12 32 11 o 6.8242  1.9850 0.2772  0.4329  0.3776  0.5510  0.1154  0.6999  6.9173  2.7214 6.7311  2.8906 0.1861463      3.970044  
1 1 1 12 32 12 o 8.2042  2.0989 0.7088  0.4449  0.8327  0.5666  0.5094  0.7185  8.6234  2.8377 7.7850  3.0933 0.8383613      4.197762  
1 1 1 12 32 13 o 11.379  1.8925 1.6164  0.4559  2.1699  0.5819  0.7362  0.7338  14.271  2.0387 8.4880  3.1891 5.783013       3.784994  
1 1 1 12 32 14 o 11.092  2.4228 1.5248  0.5840  1.6293  0.7099  1.3059  1.0271  11.730  3.0109 10.454  3.7967 1.275669       4.845634  
1 1 1 12 32 15 o 11.510  2.4339 1.5273  0.5732  1.2376  0.6928  2.1554  1.0202  10.131  3.1166 12.889  3.7394 -2.758139      4.867870  
1 1 1 12 32 16 o 10.917  2.6505 1.5849  0.6708  1.7133  0.7465  1.0465  1.5291  11.805  3.1157 10.030  4.2886 1.775503       5.300953  
1 1 1 12 32 17 o 9.1495  2.5213 0.7129  0.8204  1.6817  0.9783  -1.5817 1.5056  11.318  3.7289 6.9811  3.3945 4.336787       5.042611  
1 1 1 12 32 18 o 7.6974  2.3429 0.3772  0.6119  0.4396  0.7186  0.2124  1.1667  7.3912  3.0343 8.0036  3.5708 -0.6123495     4.685855  
1 1 1 12 32 19 o 12.130  2.3245 1.9987  0.5873  2.2426  0.7527  1.6192  0.9388  13.485  2.8758 10.774  3.6529 2.711320       4.649055  
1 1 1 12 32 20 o 5.3807  1.8283 -0.8777 0.5423  -1.2523 0.6844  -0.2456 0.8889  4.3607  2.1523 6.4007  2.9561 -2.040011      3.656664  
1 1 1 12 32 21 o 10.676  2.4303 1.5804  0.5925  1.4034  0.8307  1.7638  0.8454  10.079  3.4361 11.273  3.4377 -1.194062      4.860514  
1 1 1 12 32 22 o 10.152  2.2313 1.4528  0.5168  1.6630  0.6570  1.1117  0.8370  11.317  2.8919 8.9877  3.3987 2.328859       4.462534  
1 1 1 12 32 23 o 8.1082  2.2224 0.8490  0.5117  0.9074  0.6433  0.7484  0.8444  8.3014  3.0057 7.9150  3.2744 0.3863797      4.444743  
1 1 1 12 33 0  o 6.3831  3.5512 0.6296  0.6618  0.6296  0.6618  0.6296  0.6618  6.3831  3.5512 6.3831  3.5512 0.000000       0.000000  
1 1 1 12 33 1  o 19.628  1.2596 4.0011  0.4933  3.6480  0.6889  4.3725  0.7066  18.715  1.8406 20.541  1.7201 -1.826458      2.519242  
1 1 1 12 33 2  o 38.790  0.8145 15.293  0.6318  15.505  0.9020  15.088  0.8853  39.053  1.1548 38.527  1.1489 0.5255585      1.629005  
1 1 1 12 33 3  o 7.7572  2.1375 0.2363  0.5570  1.0610  0.7664  -0.6871 0.8110  9.7317  3.3005 5.7828  2.7171 3.948872       4.275040  
1 1 1 12 33 4  o 31.479  1.1870 10.355  0.6611  10.447  0.7758  10.109  1.2635  32.011  1.2118 30.947  2.0414 1.063728       2.373979  
1 1 1 12 33 5  o 8.9264  2.3720 0.8073  0.5440  0.8542  0.6394  0.6844  1.0353  8.8271  3.0147 9.0256  3.6631 -0.1985254     4.744080  
1 1 1 12 33 6  o 10.589  2.3109 1.3952  0.5487  1.6258  0.6494  0.8202  1.0256  11.893  2.7779 9.2857  3.6938 2.606903       4.621749  
1 1 1 12 33 7  o 21.341  1.6312 5.2139  0.6135  5.6742  0.7386  4.1894  1.1020  23.380  1.5797 19.303  2.8544 4.076759       3.262331  
1 1 1 12 33 8  o 7.2772  2.1935 0.2353  0.5561  0.4499  0.6715  -0.2330 0.9921  7.4785  2.9845 7.0760  3.2153 0.4024820      4.386969  
1 1 1 12 33 9  o 10.039  2.3183 0.7663  0.5558  0.1247  0.6624  2.2938  1.0219  6.5719  2.8168 13.505  3.6829 -6.933260      4.636575  
1 1 1 12 33 10 o 14.953  2.1327 2.3958  0.5739  2.0399  0.6800  3.2766  1.0698  13.399  2.6316 16.508  3.3570 -3.109853      4.265471  
1 1 1 12 33 11 o 18.956  1.9651 4.4622  0.6192  5.0940  0.7506  3.1167  1.0954  22.045  1.7024 15.866  3.5425 6.179478       3.930295  
1 1 1 12 33 12 o 7.2140  2.1516 0.2316  0.5663  0.6394  0.6836  -0.6605 1.0111  7.9843  3.0561 6.4437  3.0294 1.540586       4.303123  
1 1 1 12 33 13 o 8.6804  2.6507 0.3704  0.6920  0.1231  0.7769  1.3205  1.5227  6.8743  2.9996 10.487  4.3713 -3.612374      5.301446  
1 1 1 12 33 14 o 17.435  2.7574 4.4313  0.8726  4.8658  1.0075  3.1265  1.7458  20.920  2.4079 13.950  4.9613 6.969819       5.514768  
1 1 1 12 33 15 o 6.4493  2.9854 -0.3648 0.9133  -0.3648 0.9133  ?       ?       6.4493  2.9854 ?       ?      ?              ?         
1 1 1 12 33 16 o 8.1973  2.3720 0.2341  0.5974  -0.3239 0.7072  1.6229  1.1158  5.6700  2.6256 10.725  3.9511 -5.054701      4.743956  
1 1 1 12 33 17 o 10.140  2.3746 1.3195  0.5379  1.1716  0.6597  1.6128  0.9291  9.5622  3.0578 10.717  3.6339 -1.155073      4.749266  
1 1 1 12 33 18 o 7.1029  1.9974 0.3712  0.4823  0.8725  0.6165  -0.4195 0.7743  8.4664  2.9545 5.7393  2.6887 2.727074       3.994764  
1 1 1 12 33 19 f 11.630  2.1847 1.6740  0.5124  1.2423  0.6458  2.4074  0.8418  9.7408  3.0115 13.519  3.1659 -3.778556      4.369470  
1 1 1 12 33 20 o 22.998  1.4286 5.9591  0.6567  6.1698  0.9280  5.7477  0.9293  23.459  1.9780 22.537  2.0618 0.9218102      2.857225  
1 1 1 12 33 21 o 6.4492  2.0235 0.0556  0.5083  -0.2826 0.6408  0.6295  0.8348  5.2783  2.4653 7.6201  3.2096 -2.341859      4.047083  
1 1 1 12 34 0  o 4.9739  3.1302 0.2211  0.6388  0.2211  0.6388  0.2211  0.6388  4.9739  3.1302 4.9739  3.1302 0.000000       0.000000  
1 1 1 12 34 1  o 8.3684  1.9915 0.6089  0.4598  1.3694  0.6611  -0.1037 0.6399  10.780  2.9721 5.9571  2.6515 4.822593       3.982923  
1 1 1 12 34 2  o 18.739  1.3193 3.7022  0.4931  4.0617  0.7066  3.3610  0.6885  19.660  1.7971 17.817  1.9321 1.843082       2.638671  
1 1 1 12 34 3  o 11.472  2.0756 1.5488  0.4814  1.3253  0.6792  1.7745  0.6826  10.579  3.0451 12.366  2.8212 -1.786625      4.151109  
1 1 1 12 34 4  o 16.292  1.7186 3.0791  0.5097  3.9669  0.6919  2.0254  0.7538  19.432  1.7803 13.151  2.9403 6.281468       3.437264  
1 1 1 12 34 5  o 22.232  1.1783 5.0049  0.5069  4.5636  0.6304  5.8128  0.8528  20.979  1.5024 23.486  1.8156 -2.506451      2.356606  
1 1 1 12 34 6  f 11.075  2.1150 1.4862  0.4729  1.5750  0.5914  1.3286  0.7874  11.708  2.5945 10.442  3.3409 1.265225       4.230027  
1 1 1 12 34 7  o 11.467  2.3292 1.7290  0.5729  1.9738  0.6848  1.1578  1.0458  13.026  2.7175 9.9086  3.7837 3.116870       4.658468  
1 1 1 12 34 8  o 19.480  1.7704 4.0230  0.6242  3.7279  0.7312  4.8151  1.1981  18.636  1.9619 20.324  2.9474 -1.688217      3.540706  
1 1 1 12 34 9  o 18.839  2.6543 4.1095  0.8734  3.5164  1.0127  5.8309  1.7253  17.115  3.0699 20.563  4.3310 -3.447947      5.308649  
1 1 1 12 34 10 f 8.6433  3.3997 0.7756  0.8598  0.7756  0.8598  ?       ?       8.6433  3.3997 ?       ?      ?              ?         
1 1 1 12 34 11 o 12.687  3.4340 2.0560  0.8926  2.0560  0.8926  ?       ?       12.687  3.4340 ?       ?      ?              ?         
1 1 1 12 34 12 o 23.004  1.7049 5.6185  0.7844  5.6185  0.7844  ?       ?       23.004  1.7049 ?       ?      ?              ?         
1 1 1 12 34 13 o 10.117  2.5515 1.2929  0.6058  1.1619  0.7145  1.6279  1.1424  9.5540  3.1867 10.679  3.9857 -1.125442      5.103063  
1 1 1 12 34 14 o 17.596  1.6623 3.3488  0.5642  2.8595  0.6949  4.2954  0.9665  15.968  2.1758 19.225  2.5137 -3.257177      3.324598  
1 1 1 12 34 15 o 12.449  2.0514 1.9628  0.4939  2.0823  0.6289  1.7706  0.7976  13.329  2.4508 11.568  3.2904 1.761444       4.102829  
1 1 1 12 34 16 o 8.2447  2.1706 0.8258  0.4841  0.9534  0.6149  0.6176  0.7853  8.7114  2.9563 7.7780  3.1790 0.9334044      4.341155  
1 1 1 12 34 17 o 6.6884  2.0917 0.2195  0.5309  0.4032  0.6091  -0.3610 1.0830  6.7520  2.7863 6.6248  3.1206 0.1272244      4.183482  
1 1 1 12 34 18 o 5.6983  1.8631 -0.1792 0.4878  -0.0917 0.6081  -0.3372 0.8170  5.5331  2.5150 5.8635  2.7495 -0.3303494     3.726287  
1 1 1 12 34 19 o 7.2088  2.1900 0.4571  0.5786  0.7398  0.8064  0.1573  0.8306  7.8070  3.2112 6.6106  2.9787 1.196348       4.380026  
1 1 1 12 35 0  o 22.377  2.1369 5.3562  0.9402  5.3562  0.9402  5.3562  0.9402  22.377  2.1369 22.377  2.1369 0.000000       0.000000  
1 1 1 12 35 1  o 21.659  1.5527 5.1215  0.6712  5.5649  0.9641  4.7045  0.9350  22.621  2.1310 20.697  2.2587 1.924614       3.105321  
1 1 1 12 35 2  o 13.029  2.1994 2.0873  0.6205  1.0862  0.8744  3.1026  0.8807  9.5375  3.4993 16.520  2.6653 -6.982874      4.398764  
1 1 1 12 35 3  o 14.036  2.2307 2.4308  0.6174  1.8742  0.8726  2.9888  0.8738  12.126  3.4392 15.946  2.8420 -3.820227      4.461483  
1 1 1 12 35 4  o 7.6089  2.2753 0.3691  0.5972  0.4012  0.8479  0.3376  0.8414  7.6896  3.2366 7.5281  3.1989 0.1614532      4.550634  
1 1 1 12 35 5  o 24.623  1.4536 6.4845  0.6528  6.3666  0.7776  6.7659  1.2017  24.636  1.5781 24.609  2.4416 0.2714157E-01  2.907204  
1 1 1 12 35 6  o 7.9549  2.3391 0.4200  0.5712  0.2020  0.6840  0.9228  1.0386  6.7148  2.8697 9.1950  3.6947 -2.480163      4.678264  
1 1 1 12 35 7  o 6.5628  2.1216 -0.3438 0.5703  -0.6773 0.6848  0.4107  1.0301  5.0756  2.4242 8.0500  3.4826 -2.974427      4.243299  
1 1 1 12 35 8  f 25.006  1.4268 6.6849  0.6583  6.4541  0.7880  7.2180  1.1978  24.703  1.5949 25.309  2.3663 -0.6061192     2.853634  
1 1 1 12 35 9  o 9.1878  2.4474 1.0246  0.5765  0.9514  0.6859  1.2005  1.0640  8.7865  3.1114 9.5890  3.7787 -0.8024502     4.894864  
1 1 1 12 35 10 o 14.682  2.0016 2.6692  0.5437  2.7852  0.6752  2.4554  0.9167  15.789  2.1383 13.576  3.3844 2.212950       4.003295  
1 1 1 12 35 11 o 7.7218  2.1345 0.5582  0.4720  0.2950  0.5986  0.9911  0.7677  6.5461  2.7354 8.8975  3.2773 -2.351400      4.268917  
1 1 1 12 35 12 o 10.221  2.1951 1.3631  0.4846  1.4235  0.6047  1.2548  0.8100  10.717  2.7931 9.7247  3.3872 0.9927759      4.390269  
1 1 1 12 35 13 o 19.925  1.3391 4.1615  0.5184  3.5385  0.6458  5.2893  0.8690  18.023  1.7917 21.827  1.9906 -3.803448      2.678172  
1 1 1 12 35 14 o 7.7204  2.0839 0.6869  0.4866  1.0272  0.6122  0.1032  0.8019  8.8733  2.9497 6.5674  2.9443 2.305919       4.167721  
1 1 1 12 35 15 o 9.3098  2.2627 1.1350  0.4935  0.9527  0.6150  1.4647  0.8269  8.5508  2.9539 10.069  3.4282 -1.517926      4.525311  
1 1 1 12 35 16 o 7.5174  2.1479 0.6501  0.4899  0.6819  0.6047  0.5893  0.8356  7.5100  2.8745 7.5248  3.1923 -0.1475477E-01 4.295745  
1 1 1 12 35 17 o 14.287  1.9580 2.6412  0.5206  2.6537  0.6468  2.6182  0.8773  15.050  2.1489 13.524  3.2738 1.525864       3.916055  
1 1 1 12 36 0  o 27.214  1.6260 7.7319  0.8784  7.7319  0.8784  7.7319  0.8784  27.214  1.6260 27.214  1.6260 0.000000       0.000000  
1 1 1 12 36 1  o 18.186  1.5890 3.7584  0.5653  2.9373  0.7949  4.5987  0.8041  15.915  2.4974 20.457  1.9655 -4.541905      3.178069  
1 1 1 12 36 2  o 8.6295  2.2234 0.8658  0.5276  0.3902  0.7464  1.3406  0.7459  7.1814  3.0304 10.078  3.2543 -2.896111      4.446717  
1 1 1 12 36 3  o 7.5039  2.1778 0.5227  0.5243  0.4707  0.7408  0.5748  0.7420  7.3697  3.0590 7.6381  3.1007 -0.2683654     4.355682  
1 1 1 12 36 4  o 5.6562  1.8367 -0.2259 0.4745  -0.1362 0.6861  -0.3083 0.6570  5.8687  2.6686 5.4436  2.5245 0.4251013      3.673467  
1 1 1 12 36 5  o 7.3942  2.1584 0.4528  0.5158  0.2615  0.6848  0.7035  0.7841  6.7181  2.8712 8.0703  3.2236 -1.352182      4.316878  
1 1 1 12 36 6  f 27.060  1.0457 7.4367  0.5465  6.6818  0.6767  8.8529  0.9269  25.287  1.3380 28.834  1.6073 -3.546305      2.091327  
1 1 1 12 36 7  f 6.0552  1.9330 -0.1103 0.4751  -0.2856 0.5917  0.2076  0.7970  5.1969  2.4046 6.9136  3.0273 -1.716713      3.866049  
1 1 1 12 36 8  o 9.4404  2.1161 1.1877  0.4787  1.4850  0.6043  0.6870  0.7843  10.921  2.7632 7.9595  3.2056 2.961812       4.232124  
1 1 1 12 36 9  o 10.898  2.1904 1.4828  0.4852  1.1941  0.6020  2.0178  0.8197  9.6208  2.8944 12.176  3.2885 -2.554714      4.380889  
1 1 1 12 36 10 f 7.3473  2.0178 0.1779  0.4737  -0.5181 0.5943  1.3898  0.7843  4.7518  2.2669 9.9427  3.3387 -5.190910      4.035536  
1 1 1 12 36 11 o 12.380  1.9989 2.0833  0.4918  2.4436  0.6186  1.4643  0.8109  14.650  2.1112 10.110  3.3948 4.539894       3.997767  
1 1 1 12 36 12 o 6.3133  1.9780 0.1548  0.4860  0.2162  0.6119  0.0500  0.7998  6.2149  2.6863 6.4117  2.9042 -0.1968865     3.956094  
1 1 1 12 36 13 f 5.8484  1.8724 -0.0352 0.4821  0.2510  0.6001  -0.5562 0.8096  6.2125  2.6725 5.4842  2.6233 0.7283425      3.744824  
1 1 1 12 37 0  o 10.899  3.5627 1.6921  0.6855  1.6921  0.6855  1.6921  0.6855  10.899  3.5627 10.899  3.5627 0.000000       0.000000  
1 1 1 12 37 1  o 13.033  1.9302 2.1335  0.4964  1.6779  0.7070  2.5763  0.6970  11.213  3.0657 14.854  2.3463 -3.641016      3.860487  
1 1 1 12 37 2  o 11.386  2.0912 1.7043  0.4895  2.0953  0.6992  1.3283  0.6856  12.868  2.7952 9.9049  3.1112 2.962962       4.182379  
1 1 1 12 37 3  o 6.7475  2.0211 0.3390  0.4758  0.1672  0.6710  0.5127  0.6747  6.3154  2.7714 7.1796  2.9426 -0.8641992     4.042174  
1 1 1 12 37 4  o 5.9805  1.8984 -0.0385 0.4802  -0.3410 0.6689  0.2832  0.6899  5.3363  2.4998 6.6248  2.8578 -1.288443      3.796831  
1 1 1 12 37 5  o 10.003  2.1285 1.3288  0.4896  1.8592  0.7000  0.8209  0.6850  11.917  2.9491 8.0888  3.0700 3.828230       4.257031  
1 1 1 12 37 6  o 12.591  2.0578 1.9260  0.4926  1.5415  0.6080  2.6609  0.8405  10.961  2.7704 14.220  3.0436 -3.258675      4.115612  
1 1 1 12 37 7  f 11.214  2.1631 1.7315  0.4922  1.7991  0.6073  1.6022  0.8402  12.006  2.6026 10.421  3.4557 1.584653       4.326110  
1 1 1 12 37 8  o 7.9892  2.1986 0.7616  0.4876  0.5686  0.6069  1.1132  0.8190  7.1364  2.8406 8.8421  3.3565 -1.705696      4.397185  
1 1 1 12 37 9  o 10.057  2.1337 1.5023  0.4947  1.7722  0.6065  0.9653  0.8554  11.775  2.6407 8.3389  3.3521 3.435753       4.267312  
1 1 1 13 0  1  o 115.682 1.0449 133.870 2.4171  133.870 2.4171  133.870 2.4171  115.682 1.0449 115.682 1.0449 0.000000       0.000000  
1 1 1 13 0  2  o 168.049 1.4041 282.517 4.7183  282.517 4.7183  282.517 4.7183  168.049 1.4041 168.049 1.4041 0.000000       0.000000  
1 1 1 13 0  3  o 176.205 1.4622 310.612 5.1521  310.612 5.1521  310.612 5.1521  176.205 1.4622 176.205 1.4622 0.000000       0.000000  
1 1 1 13 0  4  o 64.482  0.8071 41.602  1.0405  41.602  1.0405  41.602  1.0405  64.482  0.8071 64.482  0.8071 0.000000       0.000000  
1 1 1 13 0  5  o 256.916 2.0686 660.495 10.628  660.495 10.628  660.495 10.628  256.916 2.0686 256.916 2.0686 0.000000       0.000000  
1 1 1 13 0  6  o 110.717 1.4340 122.674 3.1743  122.674 3.1743  122.674 3.1743  110.717 1.4340 110.717 1.4340 0.000000       0.000000  
1 1 1 13 0  7  o 64.269  1.1405 41.351  1.4650  41.351  1.4650  41.351  1.4650  64.269  1.1405 64.269  1.1405 0.000000       0.000000  
1 1 1 13 0  8  o 187.919 1.7951 353.388 6.7455  353.388 6.7455  353.388 6.7455  187.919 1.7951 187.919 1.7951 0.000000       0.000000  
1 1 1 13 0  9  o 7.3924  3.3592 0.7961  0.5335  0.7961  0.5335  0.7961  0.5335  7.3924  3.3592 7.3924  3.3592 0.000000       0.000000  
1 1 1 13 0  10 o 95.613  1.3307 91.497  2.5435  91.497  2.5435  91.497  2.5435  95.613  1.3307 95.613  1.3307 0.000000       0.000000  
1 1 1 13 0  11 o 113.097 1.2037 127.984 2.7220  127.984 2.7220  127.984 2.7220  113.097 1.2037 113.097 1.2037 0.000000       0.000000  
1 1 1 13 0  12 o 44.421  0.9910 19.765  0.8795  19.765  0.8795  19.765  0.8795  44.421  0.9910 44.421  0.9910 0.000000       0.000000  
1 1 1 13 0  13 o 8.6442  3.6336 1.0586  0.6284  1.0586  0.6284  1.0586  0.6284  8.6442  3.6336 8.6442  3.6336 0.000000       0.000000  
1 1 1 13 0  14 o 51.141  1.0153 26.191  1.0375  26.191  1.0375  26.191  1.0375  51.141  1.0153 51.141  1.0153 0.000000       0.000000  
1 1 1 13 0  15 o 94.173  1.9498 88.888  3.6688  88.888  3.6688  88.888  3.6688  94.173  1.9498 94.173  1.9498 0.000000       0.000000  
1 1 1 13 0  16 o 135.926 2.4493 185.252 6.6537  185.252 6.6537  185.252 6.6537  135.926 2.4493 135.926 2.4493 0.000000       0.000000  
1 1 1 13 0  17 o 62.325  1.3184 38.916  1.6417  38.916  1.6417  38.916  1.6417  62.325  1.3184 62.325  1.3184 0.000000       0.000000  
1 1 1 13 0  18 o 158.924 1.5939 252.848 5.0652  252.848 5.0652  252.848 5.0652  158.924 1.5939 158.924 1.5939 0.000000       0.000000  
1 1 1 13 0  19 o 42.782  1.0962 18.346  0.9366  18.346  0.9366  18.346  0.9366  42.782  1.0962 42.782  1.0962 0.000000       0.000000  
1 1 1 13 0  20 o 15.864  2.0298 2.6422  0.6270  2.6422  0.6270  2.6422  0.6270  15.864  2.0298 15.864  2.0298 0.000000       0.000000  
1 1 1 13 0  21 o 63.266  0.9161 40.064  1.1586  40.064  1.1586  40.064  1.1586  63.266  0.9161 63.266  0.9161 0.000000       0.000000  
1 1 1 13 0  22 o 57.512  0.9309 33.113  1.0701  33.113  1.0701  33.113  1.0701  57.512  0.9309 57.512  0.9309 0.000000       0.000000  
1 1 1 13 0  23 o 10.454  3.5272 1.4152  0.6578  1.4152  0.6578  1.4152  0.6578  10.454  3.5272 10.454  3.5272 0.000000       0.000000  
1 1 1 13 0  24 o 58.650  0.9608 34.441  1.1264  34.441  1.1264  34.441  1.1264  58.650  0.9608 58.650  0.9608 0.000000       0.000000  
1 1 1 13 0  25 f 63.218  0.9698 40.016  1.2255  40.016  1.2255  40.016  1.2255  63.218  0.9698 63.218  0.9698 0.000000       0.000000  
1 1 1 13 0  26 o 103.406 1.2396 107.068 2.5629  107.068 2.5629  107.068 2.5629  103.406 1.2396 103.406 1.2396 0.000000       0.000000  
1 1 1 13 0  27 o 7.4006  4.2923 0.7070  1.0189  0.7070  1.0189  0.7070  1.0189  7.4006  4.2923 7.4006  4.2923 0.000000       0.000000  
1 1 1 13 0  28 o 8.3200  4.2711 1.0359  0.8947  1.0359  0.8947  1.0359  0.8947  8.3200  4.2711 8.3200  4.2711 0.000000       0.000000  
1 1 1 13 0  29 o 97.324  1.0779 94.867  2.0975  94.867  2.0975  94.867  2.0975  97.324  1.0779 97.324  1.0779 0.000000       0.000000  
1 1 1 13 0  30 o 34.766  1.3357 12.165  0.9258  12.165  0.9258  12.165  0.9258  34.766  1.3357 34.766  1.3357 0.000000       0.000000  
1 1 1 13 0  31 o 31.700  1.4524 10.144  0.9167  10.144  0.9167  10.144  0.9167  31.700  1.4524 31.700  1.4524 0.000000       0.000000  
1 1 1 13 0  32 o 24.020  1.7421 5.8937  0.8281  5.8937  0.8281  5.8937  0.8281  24.020  1.7421 24.020  1.7421 0.000000       0.000000  
1 1 1 13 0  33 o 11.397  3.7136 1.6851  0.7467  1.6851  0.7467  1.6851  0.7467  11.397  3.7136 11.397  3.7136 0.000000       0.000000  
1 1 1 13 0  34 o 24.920  1.6531 6.3458  0.8165  6.3458  0.8165  6.3458  0.8165  24.920  1.6531 24.920  1.6531 0.000000       0.000000  
1 1 1 13 0  35 o 22.693  2.0710 5.3640  0.9252  5.3640  0.9252  5.3640  0.9252  22.693  2.0710 22.693  2.0710 0.000000       0.000000  
1 1 1 13 0  36 o 18.640  3.1657 3.8617  1.0884  3.8617  1.0884  3.8617  1.0884  18.640  3.1657 18.640  3.1657 0.000000       0.000000  
1 1 1 13 0  37 o 18.237  2.1819 3.5536  0.7768  3.5536  0.7768  3.5536  0.7768  18.237  2.1819 18.237  2.1819 0.000000       0.000000  
1 1 1 13 0  38 o 15.103  3.0065 2.6570  0.8076  2.6570  0.8076  2.6570  0.8076  15.103  3.0065 15.103  3.0065 0.000000       0.000000  
1 1 1 13 0  39 o 7.4148  3.9458 0.9359  0.7832  0.9359  0.7832  0.9359  0.7832  7.4148  3.9458 7.4148  3.9458 0.000000       0.000000  
1 1 1 13 0  40 o 4.1916  2.9007 -0.3647 0.7768  -0.3647 0.7768  -0.3647 0.7768  4.1916  2.9007 4.1916  2.9007 0.000000       0.000000  
1 1 1 13 0  41 o 18.169  2.3128 3.5707  0.8460  3.5707  0.8460  3.5707  0.8460  18.169  2.3128 18.169  2.3128 0.000000       0.000000  
1 1 1 13 0  42 o 26.204  2.4871 7.6758  1.2817  7.6758  1.2817  7.6758  1.2817  26.204  2.4871 26.204  2.4871 0.000000       0.000000  
1 1 1 13 0  43 f 18.301  2.8741 3.9794  0.9912  3.9794  0.9912  3.9794  0.9912  18.301  2.8741 18.301  2.8741 0.000000       0.000000  
1 1 1 13 1  0  o 152.090 1.2879 231.399 3.9169  231.399 3.9169  231.399 3.9169  152.090 1.2879 152.090 1.2879 0.000000       0.000000  
1 1 1 13 1  1  o 41.010  0.5956 16.820  0.4885  16.968  0.6930  16.674  0.6886  41.189  0.8412 40.831  0.8432 0.3579941      1.191107  
1 1 1 13 1  2  o 93.083  0.6453 86.606  1.2007  85.145  1.6661  88.184  1.7318  92.267  0.9029 93.899  0.9221 -1.631828      1.290560  
1 1 1 13 1  3  f 47.232  0.5776 22.284  0.5453  21.605  0.7541  23.029  0.7894  46.478  0.8112 47.985  0.8226 -1.506824      1.155273  
1 1 1 13 1  4  o 54.174  0.6017 29.386  0.6475  29.653  0.8684  29.053  0.9715  54.451  0.7974 53.896  0.9013 0.5548706      1.203430  
1 1 1 13 1  5  o 63.044  0.6545 39.755  0.8252  39.188  1.1667  40.323  1.1674  62.594  0.9319 63.495  0.9193 -0.9002953     1.309021  
1 1 1 13 1  6  o 145.665 1.0170 212.276 2.9624  213.007 4.2232  211.567 4.1565  145.912 1.4472 145.419 1.4291 0.4932404      2.033908  
1 1 1 13 1  7  o 90.456  0.8332 81.919  1.4864  81.438  2.2980  82.265  1.9491  90.225  1.2735 90.687  1.0746 -0.4620590     1.666302  
1 1 1 13 1  8  o 132.831 1.0644 175.773 2.7495  173.290 3.4891  179.840 4.4662  131.608 1.3256 134.053 1.6658 -2.445175      2.128872  
1 1 1 13 1  9  o 98.622  0.8285 96.808  1.5300  95.908  1.8571  98.708  2.6994  97.920  0.9483 99.324  1.3589 -1.404922      1.657057  
1 1 1 13 1  10 o 150.535 0.9829 226.571 2.9258  225.564 3.8544  227.939 4.4943  150.148 1.2835 150.922 1.4890 -0.7743073     1.965825  
1 1 1 13 1  11 o 106.535 0.8719 113.555 1.7552  113.551 2.1543  113.563 3.0272  106.542 1.0110 106.529 1.4208 0.1229095E-01  1.743788  
1 1 1 13 1  12 o 37.850  0.7133 14.192  0.5346  15.287  0.8272  13.407  0.7005  39.090  1.0581 36.609  0.9568 2.481239       1.426534  
1 1 1 13 1  13 o 56.841  0.7660 32.067  0.8539  33.605  1.3612  31.068  1.0965  57.954  1.1744 55.728  0.9838 2.226269       1.531997  
1 1 1 13 1  14 o 21.173  1.2844 4.5312  0.5353  4.2330  0.8182  4.7543  0.7078  20.556  1.9903 21.791  1.6240 -1.235571      2.568794  
1 1 1 13 1  15 o 87.414  0.8628 75.935  1.4636  78.665  2.3972  74.313  1.8480  88.650  1.3520 86.179  1.0722 2.471588       1.725577  
1 1 1 13 1  16 o 23.315  1.1235 5.4695  0.5211  4.8768  0.7434  6.0420  0.7307  22.066  1.6845 24.565  1.4872 -2.499315      2.247086  
1 1 1 13 1  17 o 119.464 1.2823 0.0000  0.0000  ?       ?       142.858 3.0637  ?       ?      119.464 1.2823 ?              ?         
1 1 1 13 1  18 f 174.929 1.2122 306.573 4.2408  307.100 6.0018  306.047 5.9931  175.079 1.7140 174.779 1.7145 0.3003693      2.424330  
1 1 1 13 1  19 o 69.172  0.6971 47.944  0.9543  48.345  1.2644  47.412  1.4549  69.512  0.9095 68.832  1.0569 0.6800003      1.394294  
1 1 1 13 1  20 o 76.792  0.7045 58.992  1.0684  58.875  1.4033  59.153  1.6480  76.706  0.9147 76.878  1.0718 -0.1718826     1.409057  
1 1 1 13 1  21 o 11.823  1.9110 1.5351  0.4785  2.2713  0.6368  0.5797  0.7254  15.044  2.1163 8.6012  3.1827 6.443227       3.822082  
1 1 1 13 1  22 o 28.070  1.0761 7.9158  0.6011  6.9754  0.8475  8.8675  0.8526  26.385  1.6060 29.755  1.4327 -3.369965      2.152150  
1 1 1 13 1  23 o 60.418  0.7183 36.593  0.8591  36.932  1.1394  36.146  1.3079  60.748  0.9378 60.089  1.0883 0.6588593      1.436671  
1 1 1 13 1  24 o 66.105  0.7314 43.767  0.9561  43.915  1.2619  43.567  1.4649  66.241  0.9525 65.968  1.1103 0.2726288      1.462894  
1 1 1 13 1  25 o 43.872  0.7736 19.281  0.6786  19.565  0.9514  18.987  0.9680  44.202  1.0762 43.543  1.1116 0.6588058      1.547229  
1 1 1 13 1  26 o 89.262  0.7791 79.989  1.3805  81.518  1.8522  78.078  2.0705  90.232  1.0263 88.292  1.1725 1.940697       1.558280  
1 1 1 13 1  27 o 65.143  0.9852 42.500  1.2826  41.016  1.7713  44.135  1.8595  63.951  1.3849 66.335  1.4016 -2.384853      1.970385  
1 1 1 13 1  28 o 21.569  1.5140 4.6973  0.6494  4.0872  0.9102  5.3301  0.9269  20.129  2.2609 23.008  2.0142 -2.878265      3.028018  
1 1 1 13 1  29 o 17.586  1.5707 3.1236  0.5524  3.1107  0.7835  3.1363  0.7789  17.549  2.2325 17.623  2.2101 -0.7393837E-01 3.141405  
1 1 1 13 1  30 o 40.429  0.8622 16.398  0.6967  17.185  0.9928  15.634  0.9780  41.387  1.1994 39.471  1.2389 1.916710       1.724408  
1 1 1 13 1  31 o 51.910  0.7726 27.048  0.8020  26.879  1.1382  27.214  1.1303  51.747  1.0998 52.072  1.0853 -0.3247261     1.545107  
1 1 1 13 1  32 o 24.849  1.1732 6.2393  0.5830  6.3621  0.8325  6.1212  0.8167  25.089  1.6591 24.610  1.6592 0.4794979      2.346384  
1 1 1 13 1  33 o 19.056  1.4824 3.7305  0.5546  2.8884  0.7739  4.6198  0.7953  16.790  2.3047 21.322  1.8649 -4.532688      2.964732  
1 1 1 13 1  34 o 24.633  1.1755 6.1837  0.5780  5.7223  0.8153  6.6497  0.8194  23.693  1.7205 25.573  1.6021 -1.880182      2.350963  
1 1 1 13 1  35 o 15.700  2.0904 2.6902  0.6081  2.7126  0.7506  2.6474  1.0374  16.119  2.3284 15.280  3.4725 0.8387938      4.180855  
1 1 1 13 1  36 o 16.411  2.0075 2.7967  0.6286  3.5112  1.0555  2.4041  0.7825  18.026  2.9278 14.795  2.7473 3.230975       4.014921  
1 1 1 13 1  37 o 16.875  1.9757 3.4589  0.5969  1.7121  0.8888  4.8942  0.8057  12.057  3.4878 21.693  1.8570 -9.636113      3.951309  
1 1 1 13 1  38 o 43.321  0.8643 19.208  0.7488  18.984  1.0584  19.432  1.0597  43.063  1.2289 43.579  1.2158 -0.5153885     1.728687  
1 1 1 13 1  39 o 12.866  2.1747 2.0041  0.5576  2.4228  0.7976  1.6040  0.7797  14.347  2.8812 11.385  3.2581 2.961946       4.349326  
1 1 1 13 1  40 o 12.110  2.3048 1.8444  0.5706  1.8731  0.8129  1.8165  0.8010  12.199  3.2661 12.020  3.2529 0.1792545      4.609595  
1 1 1 13 1  41 o 13.089  2.2109 2.2025  0.5753  1.8267  0.8059  2.5932  0.8216  11.732  3.2979 14.446  2.9456 -2.714704      4.421870  
1 1 1 13 1  42 o 8.1480  2.4023 0.6595  0.7174  -0.2906 1.1327  1.2959  0.9270  6.8169  3.2053 9.4790  3.5790 -2.662084      4.804511  
1 1 1 13 1  43 f 16.498  2.1007 3.6773  0.6589  4.3515  0.8990  2.8951  0.9684  19.004  2.3654 13.993  3.4723 5.010687       4.201432  
1 1 1 13 2  0  o 53.623  0.7844 28.774  0.8408  28.774  0.8408  28.774  0.8408  53.623  0.7844 53.623  0.7844 0.000000       0.000000  
1 1 1 13 2  1  o 46.135  0.6062 21.312  0.5561  21.513  0.7489  21.064  0.8301  46.379  0.8074 45.892  0.9044 0.4875488      1.212397  
1 1 1 13 2  2  o 50.981  0.6369 26.001  0.6492  25.723  0.9268  26.268  0.9096  50.714  0.9137 51.249  0.8875 -0.5347977     1.273749  
1 1 1 13 2  3  f 173.155 1.1726 299.936 4.0601  296.997 5.6767  303.014 5.8093  172.288 1.6474 174.023 1.6691 -1.735092      2.345223  
1 1 1 13 2  4  o 85.526  0.7089 73.161  1.2125  72.518  1.7093  73.811  1.7202  85.148  1.0037 85.904  1.0012 -0.7556381     1.417720  
1 1 1 13 2  5  o 104.112 0.7928 108.418 1.6507  107.602 2.3251  109.247 2.3440  103.717 1.1209 104.507 1.1214 -0.7898026     1.585551  
1 1 1 13 2  6  o 57.134  0.6455 32.606  0.7368  33.547  1.0721  31.764  1.0144  57.914  0.9256 56.354  0.9000 1.559921       1.291051  
1 1 1 13 2  7  f 83.878  0.6642 70.304  1.1037  69.890  1.4619  70.853  1.6832  83.592  0.8744 84.163  0.9999 -0.5712128     1.328361  
1 1 1 13 2  8  o 87.701  0.8178 76.874  1.4090  77.312  2.2135  76.576  1.8269  87.907  1.2590 87.494  1.0440 0.4131851      1.635527  
1 1 1 13 2  9  o 39.876  0.8018 15.952  0.6308  15.622  0.9703  16.194  0.8302  39.516  1.2278 40.235  1.0317 -0.7195053     1.603682  
1 1 1 13 2  10 o 72.743  0.7307 52.179  0.9954  55.065  1.7699  50.844  1.2039  74.188  1.1928 71.297  0.8443 2.891563       1.461380  
1 1 1 13 2  11 o 44.332  1.0027 0.0000  0.0000  ?       ?       19.660  0.8890  ?       ?      44.332  1.0027 ?              ?         
1 1 1 13 2  12 o 44.380  0.7060 19.700  0.6264  20.534  0.8920  18.890  0.8798  45.306  0.9845 43.454  1.0124 1.852310       1.412094  
1 1 1 13 2  13 o 111.993 0.8539 125.482 1.9122  124.809 2.6728  126.188 2.7369  111.686 1.1966 112.300 1.2186 -0.6138153     1.707843  
1 1 1 13 2  14 o 23.944  0.9089 5.7509  0.4340  6.2251  0.6114  5.2695  0.6160  24.941  1.2257 22.946  1.3423 1.995514       1.817751  
1 1 1 13 2  15 o 100.531 0.7037 101.116 1.4149  101.663 2.0060  100.575 1.9959  100.801 0.9950 100.260 0.9954 0.5411072      1.407432  
1 1 1 13 2  16 o 37.311  0.7107 13.963  0.5081  14.048  0.6345  13.811  0.8483  37.473  0.8467 37.150  1.1417 0.3235474      1.421402  
1 1 1 13 2  17 o 56.561  0.6775 32.066  0.7595  32.453  1.0122  31.568  1.1490  56.953  0.8886 56.168  1.0228 0.7859421      1.354929  
1 1 1 13 2  18 o 61.459  0.8349 38.114  1.0109  39.817  1.3377  35.846  1.5438  63.078  1.0603 59.840  1.2899 3.238239       1.669785  
1 1 1 13 2  19 o 77.000  0.7093 59.287  1.0814  59.041  1.4301  59.616  1.6525  76.816  0.9308 77.183  1.0705 -0.3662033     1.418625  
1 1 1 13 2  20 o 18.725  1.3486 3.5327  0.4986  3.6287  0.6598  3.4049  0.7612  19.027  1.7339 18.423  2.0661 0.6048374      2.697217  
1 1 1 13 2  21 o 43.928  0.7462 19.362  0.6521  18.814  0.9661  19.820  0.8837  43.354  1.1142 44.502  0.9929 -1.147907      1.492422  
1 1 1 13 2  22 o 65.183  0.7053 42.513  0.9128  42.589  1.3770  42.453  1.2191  65.233  1.0555 65.134  0.9359 0.9880066E-01  1.410620  
1 1 1 13 2  23 o 54.754  0.7236 30.015  0.7861  29.966  1.1881  30.053  1.0485  54.711  1.0858 54.797  0.9567 -0.8598328E-01 1.447102  
1 1 1 13 2  24 o 42.354  0.8136 18.079  0.6835  16.857  1.0133  19.098  0.9258  41.029  1.2348 43.679  1.0598 -2.650185      1.627260  
1 1 1 13 2  25 o 46.006  0.9531 21.419  0.8629  22.543  1.1414  19.920  1.3182  47.439  1.2030 44.574  1.4787 2.864384       1.906248  
1 1 1 13 2  26 o 32.744  1.3015 10.719  0.8496  12.015  1.2429  9.5832  1.1640  34.596  1.7962 30.892  1.8840 3.704058       2.603091  
1 1 1 13 2  27 o 49.531  0.9601 24.599  0.9388  24.622  1.4487  24.583  1.2328  49.539  1.4622 49.523  1.2446 0.1615906E-01  1.920155  
1 1 1 13 2  28 o 60.669  0.8335 36.894  1.0112  37.817  1.4351  35.985  1.4249  61.424  1.1682 59.914  1.1891 1.509090       1.666962  
1 1 1 13 2  29 o 48.849  0.8348 24.084  0.8080  25.254  1.0875  22.642  1.2071  50.193  1.0834 47.505  1.2705 2.688202       1.669686  
1 1 1 13 2  30 o 20.405  1.4943 4.1154  0.6025  3.3881  0.7921  5.1138  0.9280  18.307  2.1633 22.503  2.0620 -4.195457      2.988606  
1 1 1 13 2  31 o 32.513  0.9788 10.629  0.6363  10.944  0.9127  10.330  0.8875  32.983  1.3836 32.044  1.3848 0.9388199      1.957543  
1 1 1 13 2  32 o 30.931  1.0067 9.6431  0.6227  9.7812  0.8847  9.5075  0.8766  31.151  1.4200 30.711  1.4272 0.4401741      2.013316  
1 1 1 13 2  33 o 18.128  1.5277 3.3576  0.5532  3.5891  0.7899  3.1347  0.7749  18.751  2.1063 17.505  2.2133 1.245695       3.055354  
1 1 1 13 2  34 o 25.502  1.3555 6.8703  0.6486  7.3445  0.8077  6.0093  1.0883  26.899  1.5013 24.106  2.2574 2.792305       2.711034  
1 1 1 13 2  35 o 34.838  1.1295 12.533  0.7430  12.848  0.9185  11.935  1.2638  35.603  1.2899 34.072  1.8546 1.531128       2.259078  
1 1 1 13 2  36 o 13.868  2.0955 2.2190  0.5707  1.5332  0.8677  2.7420  0.7577  11.592  3.4724 16.144  2.3468 -4.552253      4.191034  
1 1 1 13 2  37 o 13.660  2.3060 1.9957  0.6120  3.0435  1.0303  1.4244  0.7608  16.226  3.2896 11.095  3.2325 5.131521       4.612045  
1 1 1 13 2  38 o 25.010  1.2093 6.5428  0.6048  6.4389  0.8536  6.6477  0.8572  24.803  1.7207 25.216  1.6997 -0.4124928     2.418587  
1 1 1 13 2  39 o 19.912  1.4714 4.2935  0.5811  4.9416  0.8285  3.6661  0.8152  21.501  1.9266 18.324  2.2243 3.177216       2.942710  
1 1 1 13 2  40 o 11.282  2.3183 1.6089  0.5634  1.9393  0.8009  1.2853  0.7927  12.457  3.1985 10.106  3.3566 2.351543       4.636512  
1 1 1 13 2  41 o 23.761  1.3206 6.1425  0.6215  7.2271  0.8962  5.1376  0.8626  25.920  1.7288 21.602  1.9967 4.318167       2.641105  
1 1 1 13 2  42 o 7.1195  2.3040 0.0383  0.7190  0.5053  1.1464  -0.2644 0.9231  7.9285  3.5383 6.3105  2.9518 1.617998       4.607919  
1 1 1 13 2  43 o 9.2407  2.4248 1.2353  0.6465  1.9945  0.9277  0.5183  0.9015  11.151  3.6312 7.3300  3.2146 3.821296       4.849675  
1 1 1 13 3  0  o 128.183 1.5569 164.422 3.9900  164.422 3.9900  164.422 3.9900  128.183 1.5569 128.183 1.5569 0.000000       0.000000  
1 1 1 13 3  1  f 168.354 1.3863 283.574 4.6664  286.699 6.6978  280.625 6.5051  169.254 1.9786 167.454 1.9424 1.800034       2.772672  
1 1 1 13 3  2  f 167.442 1.3800 280.496 4.6197  277.164 6.4341  284.042 6.6372  166.417 1.9331 168.467 1.9699 -2.049652      2.759949  
1 1 1 13 3  3  o 149.957 1.1437 225.660 3.3907  220.481 5.1732  229.561 4.4896  148.438 1.7425 151.477 1.4819 -3.039169      2.287473  
1 1 1 13 3  4  o 81.783  0.7204 67.127  1.1340  66.054  1.8711  67.750  1.4258  81.262  1.1513 82.303  0.8662 -1.041618      1.440730  
1 1 1 13 3  5  o 78.706  0.7201 61.495  1.0699  63.368  1.8625  60.572  1.3072  79.592  1.1700 77.821  0.8399 1.770256       1.440239  
1 1 1 13 3  6  o 83.671  0.7677 70.313  1.2741  67.607  1.9076  72.493  1.7120  82.210  1.1602 85.132  1.0055 -2.921928      1.535303  
1 1 1 13 3  7  o 103.832 0.9680 107.795 2.0073  106.605 2.7579  109.135 2.9271  103.225 1.3359 104.440 1.4013 -1.215042      1.936051  
1 1 1 13 3  8  o 78.433  0.6906 61.274  1.0801  64.808  1.6043  58.344  1.4609  80.492  0.9966 76.373  0.9564 4.118538       1.381237  
1 1 1 13 3  9  o 85.732  0.8885 73.365  1.5191  71.413  2.0603  75.690  2.2488  84.486  1.2193 86.977  1.2927 -2.490875      1.777035  
1 1 1 13 3  10 o 157.192 1.3340 247.387 4.1937  247.589 5.8979  247.180 5.9643  157.258 1.8752 157.126 1.8980 0.1320343      2.668086  
1 1 1 13 3  11 o 53.367  0.7334 28.535  0.7296  28.614  0.8845  28.367  1.2903  53.486  0.8269 53.247  1.2116 0.2392540      1.466890  
1 1 1 13 3  12 o 8.1189  1.9440 0.6084  0.3758  0.5578  0.5164  0.6655  0.5479  7.8515  2.7074 8.3863  2.7906 -0.5347567     3.888095  
1 1 1 13 3  13 o 97.632  0.6862 95.352  1.3399  94.915  1.8817  95.800  1.9083  97.406  0.9659 97.858  0.9751 -0.4527664     1.372474  
1 1 1 13 3  14 o 103.038 0.7091 106.217 1.4613  106.017 2.0530  106.423 2.0804  102.940 0.9972 103.136 1.0086 -0.1963730     1.418290  
1 1 1 13 3  15 o 40.421  0.6798 16.572  0.5244  17.141  0.6568  15.571  0.8710  41.395  0.7934 39.446  1.1040 1.948486       1.359520  
1 1 1 13 3  16 o 17.809  1.2071 3.0531  0.4110  2.7858  0.5025  3.5935  0.7146  16.680  1.5062 18.937  1.8867 -2.257269      2.414134  
1 1 1 13 3  17 o 120.478 0.8149 145.322 1.8953  145.478 2.3875  145.057 3.1169  120.578 0.9900 120.377 1.2946 0.2003937      1.629789  
1 1 1 13 3  18 o 77.806  0.7069 60.345  1.0842  59.249  1.4124  61.918  1.6919  76.953  0.9177 78.659  1.0755 -1.705894      1.413782  
1 1 1 13 3  19 f 71.049  0.8361 50.674  1.1697  49.665  1.8118  51.395  1.5316  70.435  1.2862 71.663  1.0686 -1.228172      1.672192  
1 1 1 13 3  20 o 47.421  0.7398 22.425  0.6940  21.972  0.9123  23.048  1.0693  46.857  0.9735 47.986  1.1142 -1.128708      1.479565  
1 1 1 13 3  21 o 46.589  0.7282 21.817  0.6551  22.091  0.8278  21.359  1.0715  46.987  0.8809 46.192  1.1598 0.7945518      1.456397  
1 1 1 13 3  22 o 47.486  0.6889 22.570  0.6541  23.092  0.9245  22.047  0.9256  48.037  0.9623 46.936  0.9860 1.100582       1.377778  
1 1 1 13 3  23 o 36.124  0.8006 13.059  0.5780  12.404  0.8085  13.743  0.8266  35.197  1.1486 37.051  1.1155 -1.853611      1.601118  
1 1 1 13 3  24 o 35.564  0.8420 12.656  0.5987  13.046  0.8599  12.289  0.8340  36.095  1.1911 35.032  1.1904 1.063175       1.683974  
1 1 1 13 3  25 o 32.579  0.9771 10.699  0.6323  9.9827  0.9307  11.313  0.8617  31.555  1.4747 33.602  1.2822 -2.046827      1.954146  
1 1 1 13 3  26 o 34.182  1.1115 11.505  0.7454  12.795  1.1990  10.691  0.9518  35.708  1.6788 32.655  1.4573 3.052990       2.223084  
1 1 1 13 3  27 o 46.997  0.8349 22.157  0.7761  21.981  1.1867  22.289  1.0259  46.826  1.2672 47.168  1.0875 -0.3420563     1.669892  
1 1 1 13 3  28 o 8.8527  2.4295 0.5152  0.6162  0.5705  0.8676  0.4589  0.8752  8.9902  3.4423 8.7152  3.4294 0.2749615      4.859093  
1 1 1 13 3  29 o 36.950  1.0224 13.707  0.7550  13.003  1.0578  14.439  1.0781  35.981  1.4699 37.920  1.4215 -1.939304      2.044812  
1 1 1 13 3  30 o 43.376  0.9102 19.039  0.7825  17.478  1.1568  20.356  1.0625  41.710  1.3867 45.042  1.1795 -3.332294      1.820441  
1 1 1 13 3  31 o 63.369  0.7969 40.149  0.9993  39.176  1.3138  41.483  1.5393  62.479  1.0514 64.259  1.1977 -1.779549      1.593735  
1 1 1 13 3  32 o 31.660  1.0861 10.133  0.6826  10.243  0.9145  9.9959  1.0257  31.872  1.4347 31.448  1.6309 0.4241638      2.172109  
1 1 1 13 3  33 o 10.378  2.5491 0.9766  0.6222  0.7598  0.7638  1.4043  1.0728  9.1139  3.2777 11.642  3.9049 -2.528297      5.098138  
1 1 1 13 3  34 o 10.065  2.6768 0.8805  0.6431  0.8450  0.7298  1.0037  1.3604  9.2205  3.2148 10.910  4.2809 -1.689281      5.353593  
1 1 1 13 3  35 o 8.1171  2.1462 0.1107  0.5469  -0.7341 0.7145  1.3057  0.8498  5.3586  2.5272 10.876  3.4697 -5.517108      4.292485  
1 1 1 13 3  36 o 9.0971  2.3437 0.8066  0.5665  1.0506  0.7433  0.4684  0.8751  9.8380  3.2504 8.3562  3.3774 1.481861       4.687434  
1 1 1 13 3  37 o 7.0603  2.2146 -0.0610 0.6046  -0.1724 1.0077  0.0016  0.7557  7.3609  3.3004 6.7596  2.9539 0.6013942      4.429185  
1 1 1 13 3  38 o 16.073  1.9216 2.8746  0.6014  3.3400  0.9087  2.5118  0.8022  17.363  2.6168 14.783  2.8147 2.579929       3.843163  
1 1 1 13 3  39 o 13.122  2.1815 2.0926  0.5635  2.0470  0.7921  2.1393  0.8018  12.966  3.0933 13.279  3.0769 -0.3131924     4.362985  
1 1 1 13 3  40 o 5.7110  1.8797 -0.6514 0.5483  0.0800  0.7745  -1.3864 0.7764  6.7289  2.9648 4.6931  2.3113 2.035794       3.759308  
1 1 1 13 3  41 o 24.460  1.3664 6.5840  0.6573  6.8115  0.8671  6.2768  1.0077  25.176  1.7221 23.744  2.1220 1.431892       2.732901  
1 1 1 13 3  42 o 12.887  2.4964 2.3944  0.6792  1.8393  0.9404  2.9997  0.9819  11.049  3.6558 14.725  3.4004 -3.676588      4.992761  
1 1 1 13 4  1  o 124.434 0.9869 154.077 2.3933  158.521 3.8700  151.325 3.0455  125.873 1.5373 122.994 1.2381 2.879204       1.973834  
1 1 1 13 4  2  o 38.223  0.7033 14.523  0.5301  15.137  0.8289  14.098  0.6896  38.902  1.0653 37.544  0.9183 1.358231       1.406500  
1 1 1 13 4  3  o 69.641  0.6995 48.554  0.9629  48.214  1.4762  48.805  1.2703  69.428  1.0631 69.854  0.9093 -0.4266510     1.398918  
1 1 1 13 4  4  o 60.444  0.6770 36.193  0.8011  38.209  1.2857  34.914  1.0243  61.805  1.0401 59.083  0.8668 2.722542       1.353945  
1 1 1 13 4  5  o 97.180  0.7488 94.432  1.4549  93.306  2.0256  95.633  2.0910  96.582  1.0487 97.778  1.0692 -1.196236      1.497653  
1 1 1 13 4  6  o 79.179  0.7725 61.985  1.1706  60.288  1.4480  65.187  1.9887  77.636  0.9326 80.722  1.2318 -3.085907      1.545003  
1 1 1 13 4  7  o 72.249  0.6212 52.127  0.8886  51.628  1.1734  52.797  1.3605  71.846  0.8166 72.653  0.9363 -0.8067017     1.242367  
1 1 1 13 4  8  o 67.816  0.6122 46.023  0.8230  46.171  1.0946  45.829  1.2484  67.943  0.8055 67.688  0.9222 0.2541733      1.224446  
1 1 1 13 4  9  o 37.215  0.6779 13.847  0.5014  13.911  0.7535  13.796  0.6717  37.292  1.0103 37.138  0.9043 0.1537170      1.355856  
1 1 1 13 4  10 o 15.989  1.4007 2.5992  0.4405  3.0364  0.6104  2.1237  0.6365  17.416  1.7523 14.561  2.1857 2.855013       2.801346  
1 1 1 13 4  11 o 80.141  0.7111 64.264  1.1394  65.815  1.6081  62.700  1.6147  81.113  0.9913 79.169  1.0198 1.943626       1.422207  
1 1 1 13 4  12 o 46.749  0.6631 21.414  0.6022  20.101  0.7557  23.697  0.9965  44.828  0.8429 48.670  1.0238 -3.841900      1.326122  
1 1 1 13 4  13 o 52.675  0.5971 27.680  0.6276  26.701  0.8539  28.830  0.9255  51.665  0.8264 53.685  0.8620 -2.019760      1.194151  
1 1 1 13 4  14 o 49.666  0.7227 25.123  0.6365  25.661  0.7486  23.718  1.2095  50.650  0.7390 48.682  1.2422 1.967545       1.445383  
1 1 1 13 4  15 o 80.025  0.6580 63.918  1.0057  63.560  1.2474  64.582  1.7002  79.711  0.7825 80.338  1.0582 -0.6269379     1.316032  
1 1 1 13 4  16 o 147.406 0.9437 216.984 2.6720  215.628 3.3368  219.407 4.4610  146.787 1.1366 148.025 1.5068 -1.238297      1.887438  
1 1 1 13 4  17 o 22.054  1.0554 4.7833  0.4455  4.5839  0.5495  5.1658  0.7609  21.399  1.2839 22.708  1.6754 -1.309454      2.110737  
1 1 1 13 4  18 o 83.516  0.6812 69.963  1.0996  70.471  1.3894  69.113  1.7987  83.929  0.8277 83.103  1.0822 0.8256073      1.362480  
1 1 1 13 4  19 o 13.899  1.8127 1.9801  0.4812  1.8382  0.6338  2.1733  0.7393  13.318  2.4721 14.480  2.6517 -1.162417      3.625306  
1 1 1 13 4  20 o 57.728  0.7721 33.257  0.8897  34.864  1.3101  31.882  1.2120  59.017  1.1100 56.439  1.0737 2.578140       1.544288  
1 1 1 13 4  21 o 129.311 0.9126 167.556 2.3381  168.381 3.1055  166.476 3.5526  129.691 1.1973 128.932 1.3777 0.7588043      1.825262  
1 1 1 13 4  22 o 34.808  0.8566 11.956  0.5758  11.490  0.7193  12.788  0.9610  33.882  1.0614 35.734  1.3447 -1.852383      1.713137  
1 1 1 13 4  23 o 24.431  1.0036 6.0136  0.4871  6.3433  0.6632  5.6274  0.7177  25.166  1.3176 23.697  1.5143 1.468712       2.007246  
1 1 1 13 4  24 o 73.012  0.6768 53.354  0.9881  54.277  1.4021  52.443  1.3929  73.639  0.9520 72.384  0.9621 1.255592       1.353508  
1 1 1 13 4  25 o 54.149  0.9710 29.199  1.0482  26.521  1.4212  32.394  1.5522  51.442  1.3814 56.855  1.3651 -5.413460      1.942052  
1 1 1 13 4  26 o 14.974  2.0872 2.3446  0.6028  2.3156  0.8579  2.3729  0.8471  14.873  2.9893 15.074  2.9137 -0.2009087     4.174354  
1 1 1 13 4  27 o 52.487  0.7977 27.813  0.8284  29.295  1.1116  25.962  1.2422  54.080  1.0278 50.894  1.2203 3.186214       1.595459  
1 1 1 13 4  28 o 59.806  0.8320 35.860  0.9952  36.054  1.4024  35.663  1.4124  59.971  1.1693 59.642  1.1840 0.3281937      1.664069  
1 1 1 13 4  29 f 52.088  0.8260 27.118  0.8508  26.627  1.1172  27.795  1.3126  51.539  1.0838 52.637  1.2468 -1.097187      1.652037  
1 1 1 13 4  30 o 64.966  0.7941 42.489  1.0233  41.116  1.5351  43.586  1.3728  64.003  1.1992 65.928  1.0411 -1.924797      1.588106  
1 1 1 13 4  31 o 45.807  0.8727 21.120  0.7915  20.875  1.2039  21.307  1.0504  45.556  1.3214 46.059  1.1402 -0.5028687     1.745322  
1 1 1 13 4  32 o 47.372  0.9224 22.592  0.8735  21.662  1.2242  23.557  1.2466  46.375  1.3200 48.369  1.2887 -1.994350      1.844702  
1 1 1 13 4  33 o 52.647  0.9879 28.145  1.0246  28.973  1.3494  27.017  1.5744  53.615  1.2585 51.679  1.5232 1.935749       1.975822  
1 1 1 13 4  34 o 13.506  2.2139 1.9925  0.5815  2.2567  0.8999  1.8031  0.7619  14.239  3.2328 12.772  3.0255 1.467518       4.427730  
1 1 1 13 4  35 o 20.110  1.5446 4.3078  0.6015  3.6961  0.9321  4.7443  0.7873  18.741  2.4867 21.478  1.8329 -2.737024      3.089170  
1 1 1 13 4  36 o 8.1170  2.3111 0.4477  0.5710  0.4564  0.8788  0.4414  0.7512  8.3279  3.3769 7.9061  3.1562 0.4217205      4.622259  
1 1 1 13 4  37 o 6.2403  2.0474 -0.5657 0.6138  -0.8591 0.8583  -0.2586 0.8782  5.7581  2.7389 6.7225  3.0441 -0.9644408     4.094880  
1 1 1 13 4  38 o 13.184  2.5741 2.1007  0.7010  2.7773  1.0966  1.6330  0.9117  14.886  3.6959 11.481  3.5838 3.404099       5.148139  
1 1 1 13 4  39 o 13.566  2.2406 2.3045  0.5950  2.5320  0.7785  1.9852  0.9224  14.727  2.7454 12.404  3.5417 2.323373       4.481219  
1 1 1 13 4  40 o 11.840  2.4121 1.7723  0.5994  1.4339  0.7809  2.2576  0.9352  10.563  3.3209 13.118  3.4992 -2.554138      4.824175  
1 1 1 13 4  41 o 9.4412  2.5697 1.1027  0.6557  0.9128  0.8042  1.4791  1.1324  8.6811  3.3171 10.201  3.9255 -1.520308      5.139361  
1 1 1 13 4  42 o 8.6783  2.3427 0.7140  0.6717  -0.4563 0.9420  1.9246  0.9581  6.1040  2.8872 11.252  3.6902 -5.148466      4.685443  
1 1 1 13 5  0  f 15.992  1.7252 2.6466  0.5405  2.6466  0.5405  2.6466  0.5405  15.992  1.7252 15.992  1.7252 0.000000       0.000000  
1 1 1 13 5  1  o 179.543 1.2050 322.532 4.3264  324.915 6.1777  320.239 6.0610  180.193 1.7142 178.893 1.6940 1.299774       2.410021  
1 1 1 13 5  2  o 65.852  0.5903 43.254  0.7701  42.543  1.0174  44.209  1.1784  65.220  0.7800 66.484  0.8863 -1.263535      1.180614  
1 1 1 13 5  3  o 143.086 0.9330 203.525 2.6190  211.333 4.1634  198.412 3.3690  145.337 1.4323 140.834 1.1961 4.502640       1.866061  
1 1 1 13 5  4  o 73.345  0.6104 53.846  0.8911  53.376  1.3238  54.235  1.2050  73.051  0.9061 73.638  0.8182 -0.5871429     1.220810  
1 1 1 13 5  5  f 23.776  0.8881 5.5952  0.4199  5.0898  0.5588  6.2509  0.6365  22.556  1.2387 24.997  1.2731 -2.440542      1.776254  
1 1 1 13 5  6  o 41.479  0.5705 17.199  0.4731  16.909  0.6577  17.510  0.6810  41.117  0.7998 41.841  0.8137 -0.7243233     1.140995  
1 1 1 13 5  7  o 41.770  0.6436 17.424  0.5243  17.329  0.6700  17.576  0.8421  41.623  0.8049 41.917  1.0045 -0.2940178     1.287157  
1 1 1 13 5  8  o 97.851  0.6649 95.762  1.3011  96.784  1.8544  94.772  1.8259  98.365  0.9426 97.337  0.9379 1.027481       1.329763  
1 1 1 13 5  9  o 126.101 0.7920 159.056 1.9971  160.684 2.8514  157.488 2.7981  126.734 1.1249 125.468 1.1151 1.266144       1.583949  
1 1 1 13 5  10 f 90.144  0.7626 81.228  1.3719  80.357  1.8754  82.232  2.0121  89.625  1.0462 90.663  1.1097 -1.037643      1.525120  
1 1 1 13 5  11 f 133.184 0.9638 177.274 2.5648  182.315 3.7291  172.748 3.5332  134.977 1.3814 131.390 1.3446 3.586807       1.927697  
1 1 1 13 5  12 o 18.686  1.0822 3.5327  0.3732  3.5952  0.4505  3.3960  0.6663  18.956  1.1882 18.416  1.8092 0.5397148      2.164472  
1 1 1 13 5  13 o 33.504  0.7502 11.521  0.4814  12.384  0.6132  10.135  0.7774  35.184  0.8714 31.824  1.2214 3.359617       1.500367  
1 1 1 13 5  14 o 72.003  0.7866 49.853  0.9970  47.766  1.1501  56.161  2.0000  69.100  0.8322 74.905  1.3350 -5.804245      1.573157  
1 1 1 13 5  15 o 113.665 0.7813 129.103 1.7048  128.633 2.1286  129.943 2.8472  113.388 0.9386 113.942 1.2494 -0.5541077     1.562693  
1 1 1 13 5  16 o 38.732  0.7454 14.998  0.5671  14.940  0.7348  15.083  0.8916  38.642  0.9508 38.822  1.1483 -0.1802979     1.490870  
1 1 1 13 5  17 o 66.242  0.6496 44.015  0.8242  44.293  1.0288  43.516  1.3772  66.540  0.7731 65.944  1.0442 0.5961227      1.299271  
1 1 1 13 5  18 o 88.824  0.7376 78.962  1.2937  79.013  1.6996  78.892  1.9948  88.863  0.9563 88.785  1.1234 0.7800293E-01  1.475285  
1 1 1 13 5  19 o 91.252  0.7186 82.866  1.2516  81.798  1.5485  84.879  2.1257  90.418  0.8563 92.085  1.1542 -1.666725      1.437171  
1 1 1 13 5  20 o 119.697 0.8667 143.591 2.0571  144.585 2.7408  142.310 3.1128  120.181 1.1403 119.213 1.3055 0.9683304      1.733410  
1 1 1 13 5  21 o 33.521  1.2116 11.174  0.8072  9.5533  1.0941  13.110  1.1956  30.872  1.7720 36.170  1.6528 -5.298862      2.423171  
1 1 1 13 5  22 o 47.921  0.7366 23.070  0.6827  23.322  0.8643  22.653  1.1132  48.277  0.8952 47.566  1.1702 0.7100372      1.473282  
1 1 1 13 5  23 o 55.314  0.7127 30.778  0.7611  31.223  0.9622  30.033  1.2441  55.859  0.8613 54.770  1.1357 1.089077       1.425376  
1 1 1 13 5  24 o 49.489  0.7505 24.110  0.7124  23.134  0.8814  25.950  1.2099  48.076  0.9166 50.902  1.1885 -2.826340      1.500922  
1 1 1 13 5  25 o 42.123  0.8889 17.748  0.7480  17.258  1.0282  18.300  1.0901  41.507  1.2386 42.739  1.2753 -1.232220      1.777812  
1 1 1 13 5  26 o 107.476 0.7838 115.712 1.6848  115.776 2.3819  115.648 2.3834  107.506 1.1078 107.446 1.1091 0.5970764E-01  1.567578  
1 1 1 13 5  27 o 17.349  1.5737 3.0442  0.5421  2.6095  0.7622  3.4892  0.7712  16.082  2.3697 18.616  2.0714 -2.533735      3.147424  
1 1 1 13 5  28 o 8.3153  2.3540 0.2621  0.6144  0.7154  0.8806  -0.1677 0.8576  9.4404  3.5041 7.1902  3.1444 2.250216       4.708066  
1 1 1 13 5  29 o 12.544  2.3158 1.6423  0.5848  1.4407  0.7760  1.9074  0.8897  11.693  3.2183 13.396  3.3307 -1.703195      4.631534  
1 1 1 13 5  30 o 62.245  0.7317 38.853  0.9109  38.139  1.2797  39.585  1.2967  61.666  1.0376 62.825  1.0320 -1.158813      1.463474  
1 1 1 13 5  31 o 51.758  0.7702 26.899  0.7972  27.391  1.1316  26.414  1.1234  52.229  1.0833 51.287  1.0952 0.9426918      1.540469  
1 1 1 13 5  32 o 28.475  1.2515 8.1631  0.6866  8.0182  0.8590  8.4193  1.1424  28.176  1.5244 28.774  1.9852 -0.5974407     2.502921  
1 1 1 13 5  33 o 6.1335  1.9685 -0.7168 0.5467  -1.3605 0.7262  0.1254  0.8306  4.6986  2.2999 7.5685  3.1953 -2.869912      3.936952  
1 1 1 13 5  34 o 30.057  1.0069 9.1784  0.6050  8.9732  0.8624  9.3773  0.8489  29.718  1.4510 30.397  1.3964 -0.6796608     2.013805  
1 1 1 13 5  35 o 16.473  1.6676 2.8510  0.5480  2.6624  0.7818  3.0331  0.7683  15.903  2.4580 17.042  2.2542 -1.138968      3.335134  
1 1 1 13 5  36 o 23.998  1.2306 5.9197  0.5893  6.4973  0.8537  5.3939  0.8145  25.130  1.6986 22.865  1.7811 2.264919       2.461225  
1 1 1 13 5  37 o 18.499  1.6685 3.6937  0.6080  3.6290  0.9371  3.7408  0.7990  18.236  2.5694 18.762  2.1293 -0.5261974     3.337003  
1 1 1 13 5  38 o 13.137  2.6280 2.3081  0.6956  1.6845  1.4638  2.4900  0.7906  11.537  4.4582 14.737  2.7840 -3.200119      5.256052  
1 1 1 13 5  39 o 9.7814  2.2019 1.0970  0.5827  0.0278  0.8814  1.9273  0.7767  7.0222  3.1194 12.541  3.1084 -5.518465      4.403713  
1 1 1 13 5  40 o 9.5485  2.2971 1.1027  0.6050  0.1777  0.9171  1.8155  0.8050  7.2644  3.2102 11.833  3.2866 -4.568148      4.594225  
1 1 1 13 5  41 o 6.7097  2.2135 -0.2952 0.7084  -0.1881 1.1412  -0.3623 0.9036  7.1595  3.3229 6.2599  2.9252 0.8996677      4.427004  
1 1 1 13 5  42 o 5.6018  1.8995 -0.6950 0.5972  -0.3055 0.9330  -0.9654 0.7774  6.2543  2.9338 4.9493  2.4135 1.304961       3.798965  
1 1 1 13 6  0  o 72.132  0.9570 52.063  1.3801  52.063  1.3801  52.063  1.3801  72.132  0.9570 72.132  0.9570 0.000000       0.000000  
1 1 1 13 6  1  o 163.746 0.9676 268.250 3.1686  267.703 4.4686  268.804 4.4938  163.578 1.3659 163.914 1.3708 -0.3357391     1.935116  
1 1 1 13 6  2  o 101.741 0.7169 103.674 1.4507  104.870 1.9581  102.220 2.1601  102.394 0.9562 101.089 1.0684 1.304962       1.433775  
1 1 1 13 6  3  o 35.798  0.7931 12.673  0.5632  11.751  0.7412  13.934  0.8663  34.274  1.0813 37.321  1.1606 -3.047421      1.586283  
1 1 1 13 6  4  o 72.712  0.6009 52.882  0.8678  52.892  1.1604  52.869  1.3070  72.720  0.7979 72.703  0.8989 0.1709747E-01  1.201899  
1 1 1 13 6  5  o 54.416  0.9696 29.619  1.0553  29.619  1.0553  ?       ?       54.416  0.9696 ?       ?      ?              ?         
1 1 1 13 6  6  o 181.668 1.1460 329.583 4.1086  334.617 6.3712  325.999 5.3756  182.841 1.7423 180.494 1.4891 2.347443       2.291949  
1 1 1 13 6  7  o 20.083  0.9666 4.0200  0.3869  3.5720  0.5309  4.5272  0.5649  18.894  1.4050 21.271  1.3279 -2.377535      1.933271  
1 1 1 13 6  8  o 63.829  0.5910 40.759  0.7521  40.661  1.1079  40.842  1.0243  63.758  0.8688 63.901  0.8015 -0.1433258     1.182050  
1 1 1 13 6  9  o 99.164  0.6752 98.340  1.3388  99.642  1.9154  97.096  1.8720  99.805  0.9596 98.522  0.9501 1.282707       1.350322  
1 1 1 13 6  10 o 67.565  0.6400 45.302  0.8417  44.145  1.0670  47.208  1.3696  66.434  0.8031 68.696  0.9968 -2.262177      1.280094  
1 1 1 13 6  11 o 42.116  0.8332 17.828  0.6450  17.954  0.7740  17.543  1.1672  42.365  0.9134 41.868  1.3939 0.4965935      1.666496  
1 1 1 13 6  12 o 47.408  0.7538 23.183  0.5924  23.765  0.6754  21.242  1.2337  48.744  0.6928 46.071  1.3389 2.673157       1.507552  
1 1 1 13 6  13 o 81.240  0.6490 66.329  1.0089  67.081  1.2596  64.984  1.6853  81.891  0.7690 80.590  1.0456 1.300682       1.297957  
1 1 1 13 6  14 o 98.124  0.7135 96.460  1.3413  96.764  1.6734  95.914  2.2432  98.349  0.8508 97.900  1.1456 0.4489059      1.426983  
1 1 1 13 6  15 o 95.422  0.7089 90.874  1.2914  90.331  1.6006  91.888  2.1859  95.023  0.8422 95.822  1.1406 -0.7993774     1.417822  
1 1 1 13 6  16 o 82.343  0.6719 67.586  1.0527  67.022  1.2989  68.667  1.7969  81.851  0.7935 82.835  1.0846 -0.9842606     1.343849  
1 1 1 13 6  17 o 50.950  0.6587 26.003  0.6381  26.070  0.7889  25.877  1.0853  51.049  0.7727 50.851  1.0671 0.1978683      1.317494  
1 1 1 13 6  18 o 85.854  0.7893 73.684  1.2088  73.581  1.4180  73.958  2.3118  85.760  0.8267 85.947  1.3449 -0.1871414     1.578673  
1 1 1 13 6  19 o 95.678  0.7303 91.174  1.3378  90.105  1.6617  93.143  2.2553  94.896  0.8755 96.459  1.1690 -1.563667      1.460532  
1 1 1 13 6  20 o 103.131 0.7634 106.179 1.5110  105.479 1.8850  107.439 2.5276  102.669 0.9180 103.592 1.2200 -0.9232407     1.526764  
1 1 1 13 6  21 o 105.496 0.8167 111.622 1.7118  113.366 2.3023  109.467 2.5597  106.426 1.0816 104.566 1.2240 1.859344       1.633425  
1 1 1 13 6  22 o 49.372  0.9510 24.766  0.9251  27.327  1.2506  21.670  1.3749  52.240  1.1969 46.505  1.4782 5.735909       1.902056  
1 1 1 13 6  23 o 40.210  0.8153 16.124  0.6309  15.956  0.7892  16.422  1.0503  39.927  0.9883 40.493  1.2969 -0.5657539     1.630560  
1 1 1 13 6  24 o 16.546  1.9947 2.7787  0.5997  2.7224  0.7249  2.9008  1.0677  16.453  2.2030 16.640  3.3258 -0.1869373     3.989303  
1 1 1 13 6  25 o 37.356  0.8788 13.993  0.6559  14.506  0.9200  13.463  0.9355  38.055  1.2088 36.658  1.2760 1.397594       1.757633  
1 1 1 13 6  26 f 34.583  0.9896 12.188  0.6701  13.157  0.8848  10.885  1.0260  36.232  1.2211 32.933  1.5577 3.298805       1.979232  
1 1 1 13 6  27 o 37.932  0.8615 14.427  0.6533  14.557  0.9135  14.291  0.9346  38.109  1.1986 37.756  1.2377 0.3529129      1.722941  
1 1 1 13 6  28 o 20.321  1.6064 4.1766  0.6472  4.9161  0.9321  3.4882  0.8993  22.074  2.1113 18.568  2.4217 3.505913       3.212824  
1 1 1 13 6  29 f 20.131  1.5984 4.0919  0.6411  4.6041  0.9259  3.6202  0.8886  21.349  2.1685 18.914  2.3489 2.434643       3.196822  
1 1 1 13 6  30 o 7.9069  2.1807 0.2865  0.5317  -0.2251 0.7561  0.7867  0.7477  6.5685  2.9072 9.2453  3.2511 -2.676863      4.361326  
1 1 1 13 6  31 o 44.774  0.9711 20.201  0.8317  20.235  1.0355  20.138  1.3960  44.873  1.1538 44.675  1.5624 0.1985588      1.942231  
1 1 1 13 6  32 o 18.304  1.6054 3.4280  0.5835  3.4350  0.7810  3.4191  0.8779  18.350  2.1282 18.258  2.4043 0.9205818E-01  3.210891  
1 1 1 13 6  33 o 14.094  1.9216 2.1111  0.5294  2.4871  0.7583  1.7536  0.7393  15.503  2.4458 12.685  2.9646 2.818361       3.843294  
1 1 1 13 6  34 o 9.2655  2.2503 0.8403  0.5201  1.2098  0.7440  0.4870  0.7274  10.501  3.2294 8.0302  3.1346 2.470503       4.500526  
1 1 1 13 6  35 o 12.912  2.0807 1.8601  0.5266  2.1131  0.7504  1.6147  0.7393  13.842  2.8085 11.983  3.0707 1.858849       4.161320  
1 1 1 13 6  36 o 10.714  2.2519 1.2917  0.5290  1.6260  0.7510  0.9624  0.7453  11.940  3.1132 9.4882  3.2545 2.451898       4.503748  
1 1 1 13 6  37 o 7.9513  2.1951 0.5262  0.5179  0.2319  0.7367  0.8137  0.7282  7.1330  3.0103 8.7696  3.1957 -1.636615      4.390297  
1 1 1 13 6  38 o 23.440  1.3966 5.8918  0.6434  5.5036  0.9837  6.1820  0.8505  22.611  2.1753 24.269  1.7522 -1.657696      2.793290  
1 1 1 13 6  39 o 9.0644  2.3289 0.9243  0.5829  0.3590  0.8853  1.3570  0.7746  7.6953  3.2760 10.434  3.3110 -2.738284      4.657764  
1 1 1 13 6  40 o 7.2289  2.1718 0.3658  0.5486  0.3955  0.7734  0.3356  0.7781  7.2925  3.0814 7.1652  3.0614 0.1273022      4.343646  
1 1 1 13 6  41 o 8.3213  2.4049 0.7698  0.6387  0.9791  0.9069  0.5638  0.8997  8.8177  3.4842 7.8249  3.3157 0.9927964      4.809717  
1 1 1 13 6  42 o 7.4420  1.9795 -0.1415 0.5496  -1.7444 0.7559  1.6568  0.8007  4.1752  2.0909 10.709  3.3618 -6.533626      3.958955  
1 1 1 13 7  0  o 155.115 1.3062 240.716 4.0515  240.716 4.0515  240.716 4.0515  155.115 1.3062 155.115 1.3062 0.000000       0.000000  
1 1 1 13 7  1  o 42.362  0.6782 17.961  0.5742  17.551  0.8209  18.354  0.8036  41.888  0.9798 42.837  0.9380 -0.9488754     1.356421  
1 1 1 13 7  2  o 36.194  0.5625 13.103  0.4072  13.133  0.5737  13.072  0.5779  36.236  0.7917 36.152  0.7993 0.8457184E-01  1.124964  
1 1 1 13 7  3  f 26.388  0.7953 6.8367  0.4030  7.4185  0.6840  6.5276  0.4987  27.231  1.2560 25.546  0.9760 1.684998       1.590660  
1 1 1 13 7  4  o 162.348 0.9612 263.705 3.1208  264.853 4.4358  262.580 4.3916  162.698 1.3632 161.999 1.3554 0.6989441      1.922383  
1 1 1 13 7  5  o 113.370 0.7786 128.340 1.7455  127.031 2.2967  130.129 2.6856  112.690 1.0190 114.049 1.1774 -1.359474      1.557130  
1 1 1 13 7  6  o 119.260 0.8076 142.137 1.9057  141.265 2.5139  143.316 2.9220  118.833 1.0577 119.686 1.2207 -0.8526306     1.615209  
1 1 1 13 7  7  o 147.471 0.9541 217.710 2.7911  218.407 3.7211  216.813 4.2202  147.747 1.2593 147.195 1.4336 0.5519104      1.908105  
1 1 1 13 7  8  o 96.813  0.7047 93.568  1.3478  92.556  1.7685  94.970  2.0818  96.192  0.9193 97.433  1.0683 -1.241219      1.409363  
1 1 1 13 7  9  o 95.594  0.7071 91.781  1.3256  93.345  1.7218  89.506  2.0771  96.601  0.8912 94.587  1.0980 2.014236       1.414112  
1 1 1 13 7  10 o 104.263 0.7487 108.809 1.5259  109.008 1.9615  108.503 2.4286  104.389 0.9395 104.138 1.1661 0.2515945      1.497446  
1 1 1 13 7  11 o 42.181  1.4051 0.0000  0.0000  ?       ?       17.808  1.1854  ?       ?      42.181  1.4051 ?              ?         
1 1 1 13 7  12 o 64.251  0.7473 41.569  0.8506  41.880  0.9960  40.733  1.6346  64.705  0.7697 63.796  1.2811 0.9090576      1.494549  
1 1 1 13 7  13 o 16.482  1.2053 2.6959  0.3634  2.6600  0.4323  2.7824  0.6708  16.302  1.3260 16.662  2.0131 -0.3602829     2.410596  
1 1 1 13 7  14 o 34.699  0.7164 12.105  0.4584  12.198  0.5515  11.897  0.8243  34.920  0.7897 34.477  1.1955 0.4424667      1.432771  
1 1 1 13 7  15 o 105.872 0.8694 113.691 1.6500  115.643 1.9510  108.790 3.0921  107.510 0.9073 104.233 1.4833 3.277130       1.738782  
1 1 1 13 7  16 o 66.969  0.6761 44.769  0.8873  44.353  1.1431  45.400  1.4075  66.582  0.8584 67.356  1.0448 -0.7735596     1.352243  
1 1 1 13 7  17 o 102.854 0.8527 105.484 1.5600  105.008 1.8258  106.772 3.0029  102.448 0.8911 103.261 1.4540 -0.8133392     1.705340  
1 1 1 13 7  18 o 92.085  0.7155 84.561  1.2584  83.867  1.5596  85.856  2.1302  91.555  0.8517 92.615  1.1500 -1.059738      1.431099  
1 1 1 13 7  19 o 72.876  0.6729 53.359  0.9432  53.932  1.1850  52.369  1.5580  73.419  0.8070 72.333  1.0769 1.085945       1.345751  
1 1 1 13 7  20 o 65.058  0.6768 42.414  0.8441  42.564  1.0539  42.147  1.4096  65.225  0.8079 64.892  1.0862 0.3329926      1.353677  
1 1 1 13 7  21 o 69.362  0.8613 49.067  1.1727  55.664  1.5907  41.213  1.7356  74.574  1.0665 64.149  1.3528 10.42429       1.722642  
1 1 1 13 7  22 o 104.996 0.8886 110.406 1.8660  109.345 2.6372  111.469 2.6406  104.491 1.2619 105.502 1.2514 -1.010971      1.777229  
1 1 1 13 7  23 o 79.796  0.8642 62.893  1.2866  61.397  1.5514  66.187  2.3023  78.318  0.9904 81.274  1.4164 -2.956589      1.728309  
1 1 1 13 7  24 o 57.933  0.9894 33.600  1.1463  33.600  1.1463  ?       ?       57.933  0.9894 ?       ?      ?              ?         
1 1 1 13 7  25 o 13.495  2.0836 1.9379  0.5339  2.0372  0.6768  1.7744  0.8685  14.007  2.5066 12.984  3.3290 1.023150       4.167233  
1 1 1 13 7  26 o 44.952  0.7412 20.308  0.6631  21.020  0.9036  19.478  0.9760  45.813  0.9862 44.092  1.1068 1.720852       1.482443  
1 1 1 13 7  27 f 33.209  0.9294 11.068  0.6169  11.253  0.8616  10.872  0.8838  33.497  1.2860 32.921  1.3422 0.5759926      1.858888  
1 1 1 13 7  28 o 53.770  0.8065 28.841  0.8579  29.968  1.3246  28.027  1.1260  54.661  1.2117 52.879  1.0647 1.781879       1.612965  
1 1 1 13 7  29 o 28.909  1.2241 8.4273  0.7060  9.1194  1.0007  7.7412  0.9963  30.100  1.6623 27.717  1.7973 2.382893       2.448106  
1 1 1 13 7  30 o 42.472  0.9978 18.067  0.8039  17.885  0.9886  18.422  1.3812  42.199  1.1714 42.745  1.6157 -0.5462341     1.995634  
1 1 1 13 7  31 o 33.837  1.1201 11.522  0.7225  11.429  0.8938  11.697  1.2270  33.690  1.3265 33.984  1.8052 -0.2933388     2.240229  
1 1 1 13 7  32 o 28.130  1.0538 7.9840  0.5915  8.7780  0.8528  7.2478  0.8211  29.485  1.4461 26.776  1.5334 2.708939       2.107690  
1 1 1 13 7  33 o 20.605  1.3245 4.3421  0.5453  4.6047  0.7773  4.0877  0.7651  21.229  1.8307 19.982  1.9145 1.247231       2.648911  
1 1 1 13 7  34 o 24.148  1.1729 5.9616  0.5656  6.3912  0.8062  5.5452  0.7937  25.020  1.6111 23.276  1.7049 1.743443       2.345726  
1 1 1 13 7  35 o 24.326  1.1837 6.0767  0.5748  5.6521  0.8108  6.5058  0.8151  23.450  1.7289 25.201  1.6172 -1.751404      2.367335  
1 1 1 13 7  36 o 8.5785  2.2526 0.7072  0.5146  0.7297  0.7379  0.6859  0.7180  8.6693  3.2097 8.4876  3.1613 0.1816769      4.505157  
1 1 1 13 7  37 o 9.0409  2.1076 0.7484  0.5246  -0.1264 0.7372  1.6462  0.7468  6.3301  2.8309 11.752  3.1232 -5.421671      4.215201  
1 1 1 13 7  38 o 8.1202  2.2574 0.6062  0.5443  0.3829  0.7938  0.8045  0.7479  7.5852  3.1586 8.6552  3.2260 -1.070046      4.514813  
1 1 1 13 7  39 o 15.226  2.3353 2.9066  0.6643  2.6811  1.1629  3.0159  0.8094  14.033  3.9672 16.419  2.4648 -2.386038      4.670532  
1 1 1 13 7  40 o 10.320  2.4626 1.4101  0.6138  1.0073  0.8257  1.9075  0.9176  8.9448  3.3776 11.695  3.5845 -2.750031      4.925113  
1 1 1 13 7  41 o 7.8996  2.3344 0.6015  0.6350  0.1724  0.9010  1.0248  0.8949  6.9789  3.1251 8.8202  3.4688 -1.841242      4.668885  
1 1 1 13 7  42 o 11.426  2.3515 1.8882  0.5697  1.9156  0.8003  1.8600  0.8111  11.546  3.2998 11.307  3.3510 0.2390203      4.703020  
1 1 1 13 8  0  o 97.897  1.1027 95.893  2.1583  95.893  2.1583  95.893  2.1583  97.897  1.1027 97.897  1.1027 0.000000       0.000000  
1 1 1 13 8  1  o 70.230  0.5488 49.320  0.7707  48.731  1.0779  49.936  1.1023  69.801  0.7721 70.659  0.7800 -0.8575363     1.097546  
1 1 1 13 8  2  o 81.770  0.5864 66.848  0.9587  65.920  1.3337  67.841  1.3791  81.182  0.8214 82.357  0.8372 -1.174553      1.172898  
1 1 1 13 8  3  f 36.214  0.5375 13.078  0.3886  12.430  0.5313  13.823  0.5699  35.254  0.7536 37.175  0.7665 -1.921940      1.074923  
1 1 1 13 8  4  o 70.362  0.5481 49.511  0.7713  49.972  1.0992  49.065  1.0825  70.684  0.7775 70.039  0.7728 0.6441803      1.096248  
1 1 1 13 8  5  o 105.921 0.6868 112.147 1.4538  110.317 2.0098  114.155 2.1057  105.016 0.9569 106.826 0.9856 -1.809898      1.373666  
1 1 1 13 8  6  o 28.911  0.6438 8.3576  0.3721  8.2470  0.5183  8.4753  0.5346  28.714  0.9025 29.108  0.9183 -0.3946667     1.287552  
1 1 1 13 8  7  o 122.177 0.8003 149.246 1.8667  149.025 2.3164  149.654 3.1526  122.057 0.9489 122.298 1.2889 -0.2411194     1.600530  
1 1 1 13 8  8  o 47.591  0.6521 23.291  0.5215  23.857  0.5977  21.486  1.0675  48.840  0.6119 46.342  1.1518 2.498478       1.304214  
1 1 1 13 8  9  f 43.356  0.6730 18.727  0.4765  18.671  0.5361  18.938  1.0393  43.207  0.6204 43.505  1.1944 -0.2985573     1.345968  
1 1 1 13 8  10 o 43.658  0.6844 19.505  0.4989  19.879  0.5695  18.274  1.0347  44.582  0.6387 42.734  1.2106 1.847500       1.368752  
1 1 1 13 8  11 o 57.376  0.6351 33.037  0.7114  33.425  0.9146  32.444  1.1318  57.805  0.7911 56.946  0.9938 0.8594666      1.270221  
1 1 1 13 8  12 o 30.525  0.9264 8.4333  0.4703  7.8044  0.5250  10.985  1.0576  27.930  0.9399 33.121  1.5966 -5.191435      1.852741  
1 1 1 13 8  13 o 75.561  0.6538 57.226  0.9535  57.521  1.2020  56.726  1.5660  75.829  0.7925 75.293  1.0400 0.5358353      1.307536  
1 1 1 13 8  14 o 74.614  0.6402 55.468  0.8999  55.018  1.0988  56.384  1.5680  74.162  0.7408 75.065  1.0444 -0.9027557     1.280466  
1 1 1 13 8  15 o 86.394  0.6758 75.313  1.1232  77.076  1.4163  72.326  1.8438  87.775  0.8068 85.013  1.0844 2.761597       1.351597  
1 1 1 13 8  16 o 113.166 0.7841 128.974 1.7206  131.587 2.1926  124.786 2.7759  114.678 0.9560 111.653 1.2431 3.025154       1.568169  
1 1 1 13 8  17 o 160.582 1.0119 258.719 3.1440  260.214 3.9780  256.232 5.1316  161.229 1.2337 159.935 1.6043 1.294586       2.023772  
1 1 1 13 8  18 o 29.639  0.8838 8.8625  0.4900  8.9889  0.5978  8.6038  0.8554  29.970  0.9974 29.308  1.4593 0.6619778      1.767634  
1 1 1 13 8  19 o 65.869  0.6664 43.494  0.8422  43.691  1.0531  43.145  1.4031  66.083  0.7968 65.656  1.0685 0.4273224      1.332888  
1 1 1 13 8  20 o 79.235  0.7020 62.238  1.0550  61.007  1.2940  64.679  1.8222  78.086  0.8285 80.384  1.1334 -2.297569      1.403985  
1 1 1 13 8  21 o 8.0163  2.1611 0.4555  0.4753  0.5671  0.5914  0.2521  0.7986  8.1110  2.8874 7.9216  3.2164 0.1894116      4.322267  
1 1 1 13 8  22 o 23.100  1.3827 5.2660  0.6087  5.0732  0.7478  5.6444  1.0478  22.495  1.6622 23.705  2.2100 -1.209745      2.765331  
1 1 1 13 8  23 o 47.734  1.0767 22.862  1.0267  22.447  1.4796  23.247  1.4260  47.312  1.5636 48.155  1.4806 -0.8434334     2.153409  
1 1 1 13 8  24 o 71.864  0.7558 51.553  1.0707  50.806  1.3959  52.622  1.6687  71.240  0.9797 72.487  1.1511 -1.247162      1.511529  
1 1 1 13 8  25 o 73.883  0.7327 54.817  1.0466  55.253  1.3235  54.091  1.7098  74.290  0.8908 73.475  1.1635 0.8148041      1.465379  
1 1 1 13 8  26 o 20.247  1.4221 3.8874  0.5589  3.0854  0.6982  5.3173  0.9323  17.510  1.9938 22.984  2.0282 -5.473896      2.844128  
1 1 1 13 8  27 o 50.028  0.7483 25.085  0.7485  25.248  1.0471  24.915  1.0703  50.196  1.0430 49.861  1.0733 0.3346596      1.496563  
1 1 1 13 8  28 o 29.333  1.1116 8.6445  0.6454  8.6722  0.9866  8.6239  0.8533  29.363  1.6801 29.302  1.4560 0.6069756E-01  2.223187  
1 1 1 13 8  29 o 17.470  2.5544 3.0160  0.7779  2.8020  0.8958  3.6723  1.5688  16.578  2.7018 18.361  4.3360 -1.782904      5.108859  
1 1 1 13 8  30 o 28.809  1.2555 8.3416  0.6893  8.2352  0.8516  8.5436  1.1737  28.589  1.4895 29.028  2.0216 -0.4386921     2.511076  
1 1 1 13 8  31 o 12.756  2.0628 1.7200  0.5442  2.5109  0.7824  0.9788  0.7574  15.642  2.5010 9.8692  3.2810 5.773170       4.125533  
1 1 1 13 8  32 o 7.4602  2.1552 0.2437  0.5113  0.3810  0.7306  0.1121  0.7157  7.8479  3.1190 7.0724  2.9750 0.7754765      4.310305  
1 1 1 13 8  33 o 27.881  1.0495 7.9019  0.5848  7.6588  0.8322  8.1392  0.8221  27.447  1.5159 28.314  1.4517 -0.8669300     2.098934  
1 1 1 13 8  34 o 31.134  0.9830 9.8470  0.6119  9.9843  0.8776  9.7171  0.8537  31.341  1.4001 30.926  1.3802 0.4150982      1.966003  
1 1 1 13 8  35 o 17.056  1.6878 3.1285  0.5491  2.4155  0.7712  3.8612  0.7818  14.841  2.6981 19.272  2.0284 -4.431110      3.375510  
1 1 1 13 8  36 o 12.208  2.1654 1.7282  0.5321  1.4453  0.7553  2.0071  0.7499  11.143  3.2125 13.274  2.9043 -2.131136      4.330758  
1 1 1 13 8  37 o 17.471  1.5744 3.2888  0.5493  3.0676  0.7679  3.5207  0.7863  16.839  2.2801 18.103  2.1716 -1.264498      3.148748  
1 1 1 13 8  38 o 7.7185  2.1957 0.4920  0.5287  0.2487  0.7509  0.7310  0.7445  7.0828  3.0162 8.3542  3.1918 -1.271401      4.391476  
1 1 1 13 8  39 o 7.0757  2.1206 -0.0021 0.6165  -1.6743 1.0736  0.8208  0.7531  5.5836  2.7504 8.5678  3.2285 -2.984211      4.241176  
1 1 1 13 8  40 o 11.688  2.5620 1.9778  0.7114  1.2358  1.0938  2.5218  0.9367  9.6234  3.8189 13.753  3.4164 -4.129225      5.123994  
1 1 1 13 8  41 o 7.6628  2.1226 0.4708  0.5387  1.2953  0.7687  -0.3248 0.7552  9.6345  3.3051 5.6911  2.6642 3.943457       4.245167  
1 1 1 13 8  42 f 7.1951  2.0047 -0.0164 0.5479  -1.4028 0.7570  1.5092  0.7940  4.3987  2.1884 9.9916  3.3594 -5.592834      4.009361  
1 1 1 13 9  0  o 14.410  1.4320 2.1381  0.4053  2.1381  0.4053  2.1381  0.4053  14.410  1.4320 14.410  1.4320 0.000000       0.000000  
1 1 1 13 9  1  o 69.005  0.5364 47.613  0.7400  48.125  1.0630  47.131  1.0308  69.365  0.7662 68.646  0.7508 0.7197189      1.072795  
1 1 1 13 9  2  o 97.212  0.6451 94.528  1.2543  94.493  1.7760  94.562  1.7716  97.194  0.9136 97.229  0.9111 -0.3543854E-01 1.290247  
1 1 1 13 9  3  o 59.728  0.5069 35.542  0.6036  34.024  0.8159  37.377  0.8973  58.325  0.6994 61.131  0.7339 -2.806095      1.013792  
1 1 1 13 9  4  o 151.661 0.9076 230.133 2.7529  231.027 3.9117  229.256 3.8748  151.953 1.2872 151.370 1.2799 0.5827637      1.815197  
1 1 1 13 9  5  o 213.278 1.1695 454.863 4.9467  451.926 6.5736  458.698 7.5110  212.497 1.5468 214.058 1.7544 -1.560913      2.338907  
1 1 1 13 9  6  o 196.338 1.1819 387.175 4.5209  391.765 5.7920  380.018 7.2321  197.855 1.4637 194.821 1.8561 3.033905       2.363779  
1 1 1 13 9  7  o 178.728 1.0882 320.036 3.7573  320.948 4.7396  318.492 6.1643  179.092 1.3232 178.364 1.7280 0.7277374      2.176446  
1 1 1 13 9  8  o 100.141 0.8788 94.810  1.4311  91.135  1.5949  109.997 3.2422  95.452  0.8354 104.829 1.5464 -9.377831      1.757644  
1 1 1 13 9  9  o 103.276 0.8616 108.285 1.6297  110.707 1.9581  102.825 2.9397  105.197 0.9307 101.355 1.4502 3.841850       1.723147  
1 1 1 13 9  10 f 71.821  0.6056 51.923  0.8142  52.531  0.9933  50.679  1.4215  72.470  0.6853 71.172  0.9987 1.298332       1.211204  
1 1 1 13 9  11 o 11.683  1.7031 1.0505  0.3238  0.7909  0.3578  2.2255  0.7611  8.7081  2.0799 14.658  2.6974 -5.949667      3.406151  
1 1 1 13 9  12 o 12.603  2.1172 2.1633  0.3990  2.3701  0.4212  0.3541  1.2459  15.387  1.3687 9.8185  4.0071 5.568418       4.234384  
1 1 1 13 9  13 o 76.480  1.0273 58.916  1.0531  59.039  1.1289  58.090  2.9218  76.825  0.7347 76.134  1.9188 0.6905060      2.054693  
1 1 1 13 9  14 o 109.446 0.9028 117.807 1.7732  115.249 2.0780  124.658 3.4010  107.323 0.9681 111.569 1.5242 -4.246536      1.805651  
1 1 1 13 9  15 f 67.509  0.6520 45.524  0.8448  45.331  1.0543  45.869  1.4119  67.316  0.7831 67.703  1.0427 -0.3878326     1.304043  
1 1 1 13 9  16 o 37.144  0.7414 13.726  0.5190  13.568  0.6336  14.047  0.9048  36.826  0.8603 37.462  1.2077 -0.6361084     1.482771  
1 1 1 13 9  17 o 49.554  0.7144 24.203  0.6883  23.077  0.8672  26.120  1.1314  48.024  0.9029 51.085  1.1073 -3.061028      1.428796  
1 1 1 13 9  18 o 116.649 0.8142 135.775 1.8120  134.766 2.2436  137.668 3.0729  116.046 0.9667 117.252 1.3104 -1.206268      1.628374  
1 1 1 13 9  19 o 54.193  0.7225 29.434  0.7697  29.626  1.0021  29.158  1.2021  54.412  0.9208 53.973  1.1136 0.4393539      1.444961  
1 1 1 13 9  20 f 23.877  1.0925 5.5754  0.4973  5.2834  0.6093  6.1581  0.8607  22.969  1.3264 24.784  1.7364 -1.815483      2.185009  
1 1 1 13 9  21 o 147.432 0.9700 217.336 2.7455  216.300 3.4278  219.189 4.5855  146.979 1.1661 147.885 1.5504 -0.9063110     1.939940  
1 1 1 13 9  22 o 26.200  1.2815 6.9370  0.6180  7.0170  0.7433  6.7579  1.1122  26.464  1.4043 25.937  2.1441 0.5267010      2.563083  
1 1 1 13 9  23 o 41.417  1.0743 16.682  0.8638  19.318  1.4417  15.206  1.0788  43.883  1.6427 38.951  1.3849 4.932289       2.148563  
1 1 1 13 9  24 o 35.823  0.9610 12.667  0.6801  11.697  0.8827  14.082  1.0667  34.166  1.2918 37.480  1.4230 -3.314240      1.921923  
1 1 1 13 9  25 o 45.103  0.8129 20.360  0.7062  20.296  0.8860  20.472  1.1695  45.017  0.9841 45.188  1.2941 -0.1711693     1.625744  
1 1 1 13 9  26 o 47.959  0.8052 23.046  0.7438  23.030  0.9335  23.073  1.2307  47.951  0.9734 47.967  1.2828 -0.1600647E-01 1.610358  
1 1 1 13 9  27 o 20.509  1.4911 4.2367  0.6066  4.1868  0.8056  4.3020  0.9219  20.381  1.9762 20.638  2.2334 -0.2562466     2.982219  
1 1 1 13 9  28 o 32.909  1.2371 10.868  0.7971  10.735  1.0243  11.072  1.2690  32.676  1.5674 33.142  1.9145 -0.4655533     2.474274  
1 1 1 13 9  29 o 35.811  1.4993 12.416  0.9205  11.902  1.0483  14.144  1.9232  34.381  1.5246 37.241  2.5822 -2.860088      2.998675  
1 1 1 13 9  30 o 64.491  0.7255 41.754  0.9356  41.804  1.3149  41.702  1.3316  64.532  1.0188 64.450  1.0331 0.8202362E-01  1.450904  
1 1 1 13 9  31 f 75.793  0.7835 57.667  1.1756  57.130  1.5522  58.391  1.8004  75.408  1.0292 76.178  1.1817 -0.7708130     1.567091  
1 1 1 13 9  32 f 14.176  1.8989 2.1352  0.5260  1.9125  0.7498  2.3510  0.7381  13.275  2.9038 15.078  2.4476 -1.802886      3.797736  
1 1 1 13 9  33 o 12.811  2.0491 1.8221  0.5161  1.4381  0.7328  2.2001  0.7269  11.372  3.1263 14.250  2.6497 -2.878468      4.098147  
1 1 1 13 9  34 o 9.0262  2.2710 0.8094  0.5170  0.8801  0.7480  0.7448  0.7153  9.2811  3.2528 8.7712  3.1701 0.5098963      4.542048  
1 1 1 13 9  35 o 16.445  1.6865 2.9206  0.5327  2.4077  0.7618  3.4115  0.7452  14.804  2.6704 18.085  2.0604 -3.280441      3.372902  
1 1 1 13 9  36 o 12.841  2.0182 1.9000  0.5265  1.1949  0.7423  2.6140  0.7470  10.133  3.2440 15.549  2.4019 -5.416083      4.036419  
1 1 1 13 9  37 o 11.391  2.2430 1.5569  0.5305  1.6343  0.7468  1.4781  0.7538  11.692  3.1305 11.090  3.2132 0.6017294      4.486052  
1 1 1 13 9  38 o 6.1017  1.9471 -0.2893 0.5244  0.2366  0.7463  -0.8025 0.7372  7.0256  2.9998 5.1778  2.4830 1.847804       3.894146  
1 1 1 13 9  39 o 14.159  2.3729 2.5889  0.6627  2.7680  0.9382  2.4106  0.9361  14.759  3.2652 13.559  3.4441 1.199876       4.745894  
1 1 1 13 9  40 o 14.800  2.5908 3.0713  0.8178  1.8220  1.1325  4.4326  1.1821  11.056  3.9895 18.543  3.3065 -7.486774      5.181600  
1 1 1 13 9  41 o 5.7107  1.8869 -0.3239 0.5376  -0.1293 0.7510  -0.5284 0.7698  5.9792  2.7436 5.4423  2.5911 0.5369058      3.773748  
1 1 1 13 10 0  o 49.931  0.8848 24.958  0.8830  24.958  0.8830  24.958  0.8830  49.931  0.8848 49.931  0.8848 0.000000       0.000000  
1 1 1 13 10 1  o 101.780 0.6606 103.608 1.3444  102.858 1.8816  104.392 1.9216  101.404 0.9278 102.157 0.9405 -0.7528839     1.321121  
1 1 1 13 10 2  o 176.884 1.0361 313.107 3.6653  312.109 5.1620  314.122 5.2052  176.600 1.4615 177.168 1.4690 -0.5679016     2.072190  
1 1 1 13 10 3  o 85.832  0.8593 74.018  1.4245  74.920  1.8006  72.509  2.3290  86.540  1.0403 85.124  1.3680 1.415695       1.718614  
1 1 1 13 10 4  o 107.443 0.8320 115.435 1.7869  117.327 2.5769  113.682 2.4799  108.290 1.1898 106.596 1.1632 1.694176       1.663949  
1 1 1 13 10 5  f 56.639  0.6659 32.059  0.7536  32.748  1.0950  31.439  1.0386  57.216  0.9569 56.061  0.9263 1.154606       1.331827  
1 1 1 13 10 6  o 146.326 1.0419 214.267 3.0487  212.653 4.2680  215.949 4.3565  145.764 1.4640 146.888 1.4829 -1.123779      2.083842  
1 1 1 13 10 7  o 27.965  0.9286 7.8248  0.5193  7.9656  0.7402  7.6883  0.7288  28.213  1.3119 27.718  1.3147 0.4954777      1.857278  
1 1 1 13 10 8  o 167.380 1.1665 280.431 3.9038  283.824 5.6010  277.226 5.4440  168.363 1.6634 166.397 1.6358 1.965164       2.332975  
1 1 1 13 10 9  o 126.242 0.9356 159.505 2.3622  160.274 3.3567  158.750 3.3248  126.543 1.3263 125.940 1.3200 0.6022415      1.871217  
1 1 1 13 10 10 o 75.277  0.7873 55.868  1.0267  55.053  1.1816  58.380  2.0747  74.185  0.7964 76.368  1.3583 -2.183182      1.574572  
1 1 1 13 10 11 o 52.419  0.7388 28.655  0.5996  29.373  0.6680  25.678  1.3602  54.191  0.6163 50.647  1.3429 3.543751       1.477530  
1 1 1 13 10 12 o 137.447 1.0727 188.832 2.7071  188.313 3.2377  190.036 4.9347  137.171 1.1802 137.724 1.7915 -0.5526276     2.145325  
1 1 1 13 10 13 o 132.409 1.3571 173.183 2.4925  172.210 2.6841  179.277 6.7188  131.186 1.0230 133.631 2.5139 -2.445221      2.714102  
1 1 1 13 10 14 o 40.944  0.7913 16.804  0.5832  16.839  0.6888  16.716  1.0964  41.026  0.8394 40.862  1.3415 0.1644440      1.582514  
1 1 1 13 10 15 o 20.652  1.2665 4.7208  0.4111  5.0551  0.4665  3.5574  0.8702  22.476  1.0377 18.829  2.3107 3.646902       2.533005  
1 1 1 13 10 16 o 24.537  0.9463 5.8145  0.4242  5.5263  0.5002  6.5525  0.8005  23.498  1.0644 25.575  1.5650 -2.076801      1.892646  
1 1 1 13 10 17 o 53.485  0.8594 27.069  0.8303  25.188  0.9678  32.317  1.6161  50.169  0.9646 56.802  1.4226 -6.633545      1.718763  
1 1 1 13 10 18 o 11.125  2.0200 1.3432  0.4467  1.5279  0.5547  1.0028  0.7533  12.129  2.3713 10.122  3.2708 2.007510       4.039909  
1 1 1 13 10 19 o 65.702  0.6796 43.180  0.8472  43.139  1.0442  43.258  1.4494  65.664  0.7951 65.739  1.1024 -0.7559967E-01 1.359171  
1 1 1 13 10 20 o 98.887  0.7595 98.046  1.4426  98.452  1.8062  97.330  2.3972  99.185  0.9105 98.588  1.2158 0.5965576      1.518932  
1 1 1 13 10 21 o 44.519  0.8923 20.206  0.7297  20.786  0.8802  18.931  1.3045  45.573  0.9658 43.465  1.5006 2.107742       1.784501  
1 1 1 13 10 22 o 22.691  1.4207 5.1960  0.5918  5.2318  0.7095  5.1142  1.0726  22.841  1.5532 22.541  2.3793 0.3005466      2.841422  
1 1 1 13 10 23 o 56.844  0.7817 32.400  0.8794  32.668  1.1653  32.046  1.3403  57.123  1.0200 56.565  1.1847 0.5582047      1.563318  
1 1 1 13 10 24 o 26.651  1.3084 7.1420  0.6964  7.0408  1.0079  7.2345  0.9634  26.466  1.9041 26.835  1.7951 -0.3692303     2.616824  
1 1 1 13 10 25 f 48.340  0.7914 23.452  0.7376  23.558  0.9284  23.270  1.2146  48.501  0.9571 48.178  1.2606 0.3233948      1.582747  
1 1 1 13 10 26 o 52.469  0.8850 27.921  0.8452  28.375  1.0096  26.857  1.5457  53.223  0.9484 51.715  1.4944 1.507751       1.769960  
1 1 1 13 10 27 o 56.516  0.8831 32.236  0.9429  32.644  1.1611  31.446  1.6159  57.074  1.0172 55.957  1.4439 1.117386       1.766204  
1 1 1 13 10 28 o 38.094  1.1252 14.975  0.8344  16.909  1.1104  12.467  1.2646  41.024  1.3533 35.164  1.7981 5.860329       2.250490  
1 1 1 13 10 29 o 27.829  1.2286 7.8226  0.6837  7.9442  0.9649  7.7001  0.9689  28.049  1.7201 27.609  1.7546 0.4397144      2.457105  
1 1 1 13 10 30 o 30.746  0.9871 9.5269  0.6070  9.3969  0.8551  9.6590  0.8618  30.534  1.4002 30.958  1.3918 -0.4244328     1.974280  
1 1 1 13 10 31 o 65.492  0.7270 43.107  0.9522  43.037  1.3412  43.178  1.3521  65.440  1.0248 65.545  1.0314 -0.1047134     1.453970  
1 1 1 13 10 32 o 47.302  0.7789 22.554  0.7369  22.208  1.0381  22.907  1.0461  46.934  1.1059 47.670  1.0972 -0.7359314     1.557885  
1 1 1 13 10 33 o 27.265  1.0636 7.5673  0.5761  8.7671  0.8313  6.4587  0.7991  29.372  1.4151 25.158  1.5881 4.213774       2.127160  
1 1 1 13 10 34 o 11.043  2.1584 1.3541  0.5049  1.7663  0.7279  0.9718  0.7009  12.565  2.9449 9.5202  3.1563 3.044911       4.316802  
1 1 1 13 10 35 o 11.108  2.0397 1.3893  0.5161  0.4646  0.7402  2.2639  0.7199  7.8823  3.1372 14.333  2.6076 -6.450968      4.079430  
1 1 1 13 10 36 o 24.128  1.1833 6.0828  0.5687  5.4507  0.8010  6.7252  0.8075  22.811  1.7558 25.444  1.5869 -2.632814      2.366683  
1 1 1 13 10 37 o 24.265  1.2030 6.1824  0.5820  6.7666  0.8279  5.6116  0.8184  25.448  1.6267 23.082  1.7727 2.366070       2.405976  
1 1 1 13 10 38 o 14.530  1.9671 2.5081  0.5517  1.7549  0.7849  3.2436  0.7756  11.876  3.2226 17.183  2.2567 -5.306958      3.934191  
1 1 1 13 10 39 o 8.1554  2.4430 0.6222  0.6835  0.4823  1.1079  0.7081  0.8685  8.1157  3.5613 8.1950  3.3452 -0.7920456E-01 4.885985  
1 1 1 13 10 40 o 10.005  2.5868 1.4895  0.6942  0.8094  1.4609  1.6879  0.7889  8.8854  3.9791 11.125  3.3065 -2.240062      5.173600  
1 1 1 13 10 41 o 7.3896  2.1689 0.5183  0.5370  0.1750  0.7307  0.9216  0.7920  6.4392  2.8529 8.3399  3.2676 -1.900710      4.337738  
1 1 1 13 11 0  o 23.563  0.8034 5.5722  0.3777  5.5722  0.3777  5.5722  0.3777  23.563  0.8034 23.563  0.8034 0.000000       0.000000  
1 1 1 13 11 1  o 128.666 0.8615 165.831 2.1911  164.399 3.3572  166.894 2.8919  128.176 1.3096 129.156 1.1195 -0.9801025     1.722911  
1 1 1 13 11 2  o 43.811  0.8469 18.724  0.6752  18.084  0.7965  20.359  1.2730  42.518  0.9367 45.104  1.4112 -2.585560      1.693788  
1 1 1 13 11 3  o 109.923 0.8383 120.795 1.8411  123.160 2.6722  118.658 2.5403  110.945 1.2043 108.901 1.1663 2.044273       1.676504  
1 1 1 13 11 4  o 57.805  0.6585 33.419  0.7611  33.728  1.0890  33.125  1.0642  58.065  0.9378 57.544  0.9247 0.5211258      1.316969  
1 1 1 13 11 5  o 39.314  0.6981 15.461  0.5485  15.495  0.7925  15.430  0.7598  39.355  1.0069 39.273  0.9674 0.8238220E-01  1.396298  
1 1 1 13 11 6  o 29.547  0.8366 8.7130  0.4937  9.3560  0.7181  8.1366  0.6798  30.578  1.1742 28.515  1.1921 2.062445       1.673277  
1 1 1 13 11 7  o 91.882  0.8476 84.417  1.5326  84.858  2.3944  84.112  1.9947  92.079  1.3002 91.685  1.0878 0.3940735      1.695229  
1 1 1 13 11 8  o 47.007  0.8586 22.325  0.7673  21.421  1.2928  22.818  0.9534  46.258  1.3974 47.755  0.9983 -1.496670      1.717297  
1 1 1 13 11 9  o 84.309  0.8841 69.552  1.4035  66.625  1.7003  75.810  2.4866  81.600  1.0418 87.019  1.4288 -5.419685      1.768291  
1 1 1 13 11 10 o 30.520  1.1551 9.6636  0.6802  7.3785  1.0180  11.507  0.9143  27.136  1.8758 33.904  1.3484 -6.767763      2.310153  
1 1 1 13 11 11 o 65.465  0.5970 43.145  0.7097  43.526  0.8444  42.229  1.3097  65.966  0.6400 64.964  1.0080 1.001877       1.194065  
1 1 1 13 11 12 o 98.368  0.9304 96.984  1.7585  97.288  2.2020  96.450  2.9218  98.596  1.1167 98.141  1.4886 0.4554367      1.860883  
1 1 1 13 11 13 o 82.683  0.8349 67.878  1.2342  67.214  1.4470  69.649  2.3643  81.964  0.8827 83.403  1.4174 -1.438538      1.669755  
1 1 1 13 11 14 o 18.593  1.1036 3.3801  0.3628  3.2905  0.4209  3.6389  0.7154  18.132  1.1607 19.054  1.8773 -0.9223404     2.207157  
1 1 1 13 11 15 o 48.209  0.6520 23.347  0.5734  23.481  0.6839  23.031  1.0520  48.449  0.7058 47.970  1.0965 0.4784737      1.304029  
1 1 1 13 11 16 o 41.744  0.8417 17.138  0.6594  16.586  0.7978  18.325  1.1710  40.711  0.9799 42.776  1.3688 -2.065357      1.683366  
1 1 1 13 11 17 o 128.253 0.9798 165.912 2.2681  167.499 2.6884  161.993 4.2249  129.367 1.0391 127.140 1.6615 2.226929       1.959643  
1 1 1 13 11 18 o 64.287  0.7963 40.746  0.9486  39.755  1.1370  43.015  1.7206  63.032  0.9020 65.543  1.3126 -2.510975      1.592631  
1 1 1 13 11 19 o 77.540  0.7129 60.260  1.0742  60.525  1.3678  59.834  1.7351  77.771  0.8794 77.308  1.1222 0.4623032      1.425718  
1 1 1 13 11 20 o 71.892  0.8380 51.182  1.1361  50.083  1.3846  53.447  1.9876  70.739  0.9787 73.045  1.3605 -2.306648      1.675966  
1 1 1 13 11 21 o 86.089  0.8791 74.580  1.4638  75.625  1.8552  72.858  2.3827  86.909  1.0673 85.268  1.3972 1.641815       1.758202  
1 1 1 13 11 22 o 72.893  0.7585 52.918  1.0877  51.678  1.4082  54.752  1.7125  71.848  0.9800 73.938  1.1581 -2.089874      1.517071  
1 1 1 13 11 23 f 82.040  0.7735 67.745  1.2611  71.097  1.7171  63.818  1.8583  84.263  1.0189 79.817  1.1641 4.446259       1.547018  
1 1 1 13 11 24 o 43.410  0.9512 18.913  0.8250  18.044  1.1705  19.770  1.1630  42.416  1.3798 44.405  1.3096 -1.989014      1.902319  
1 1 1 13 11 25 o 25.720  1.2368 6.6726  0.6300  6.8203  0.8397  6.4824  0.9528  26.057  1.6112 25.383  1.8769 0.6738949      2.473579  
1 1 1 13 11 26 o 53.974  0.8909 29.509  0.9035  30.076  1.1086  28.387  1.5595  54.785  1.0118 53.164  1.4666 1.620564       1.781772  
1 1 1 13 11 27 o 17.166  1.9857 3.1529  0.6117  3.3484  0.7486  2.7601  1.0613  18.214  2.0551 16.117  3.3984 2.096569       3.971416  
1 1 1 13 11 28 o 32.594  1.0470 10.785  0.6752  11.498  0.9110  9.9162  1.0059  33.818  1.3470 31.371  1.6032 2.446306       2.093910  
1 1 1 13 11 29 o 9.6606  2.5245 0.7997  0.6333  0.8495  0.7941  0.7128  1.0497  9.5282  3.3504 9.7929  3.7771 -0.2646141     5.048956  
1 1 1 13 11 30 f 22.938  1.2098 5.3268  0.5549  5.2328  0.7752  5.4256  0.7947  22.731  1.7051 23.144  1.7169 -0.4131298     2.419697  
1 1 1 13 11 31 f 26.034  1.0959 6.8659  0.5706  6.8976  0.8112  6.8349  0.8027  26.092  1.5545 25.976  1.5451 0.1168594      2.191748  
1 1 1 13 11 32 o 27.010  1.0617 7.4187  0.5734  7.6455  0.8178  7.1993  0.8043  27.419  1.4913 26.601  1.5117 0.8182526      2.123465  
1 1 1 13 11 33 o 40.530  0.8299 16.616  0.6726  16.245  0.9410  17.003  0.9616  40.067  1.1743 40.993  1.1729 -0.9257317     1.659733  
1 1 1 13 11 34 o 7.1572  2.1044 0.2243  0.4977  0.1761  0.7105  0.2707  0.6973  7.0595  2.9667 7.2550  2.9854 -0.1954818     4.208817  
1 1 1 13 11 35 o 18.340  1.4902 3.5571  0.5459  3.7906  0.7772  3.3298  0.7668  18.961  2.0494 17.719  2.1638 1.242046       2.980319  
1 1 1 13 11 36 o 7.1686  2.1187 0.2841  0.5079  0.2888  0.7113  0.2792  0.7256  7.1580  2.9859 7.1792  3.0066 -0.2124596E-01 4.237321  
1 1 1 13 11 37 o 8.8168  2.2585 0.8827  0.5165  0.7460  0.7378  1.0142  0.7234  8.3853  3.1849 9.2482  3.2029 -0.8629436     4.516907  
1 1 1 13 11 38 o 12.630  2.0845 1.9298  0.5508  1.1689  0.7658  2.7457  0.7930  9.7036  3.2990 15.556  2.5488 -5.852324      4.168942  
1 1 1 13 11 39 o 9.3654  2.4691 1.1449  0.6226  1.2132  0.8593  1.0695  0.9032  9.5756  3.4733 9.1551  3.5104 0.4205675      4.938268  
1 1 1 13 11 40 o 8.0310  2.3185 0.7432  0.6109  0.2364  1.0308  1.0175  0.7584  7.3186  3.3069 8.7433  3.2505 -1.424673      4.636971  
1 1 1 13 11 41 o 15.692  1.8129 3.0481  0.5689  3.0473  0.7993  3.0489  0.8100  15.715  2.5430 15.670  2.5846 0.4475498E-01  3.625898  
1 1 1 13 12 0  o 14.452  1.2184 2.1334  0.3473  2.1334  0.3473  2.1334  0.3473  14.452  1.2184 14.452  1.2184 0.000000       0.000000  
1 1 1 13 12 1  o 15.889  1.5262 2.3402  0.4280  2.1509  0.4909  2.9404  0.8740  14.656  1.6745 17.122  2.5521 -2.465678      3.052440  
1 1 1 13 12 2  o 51.680  0.6671 26.766  0.6847  26.306  1.0265  27.135  0.9189  51.278  1.0009 52.082  0.8822 -0.8043594     1.334222  
1 1 1 13 12 3  o 90.278  0.7509 81.467  1.3550  79.503  1.8754  83.613  1.9599  89.141  1.0519 91.415  1.0720 -2.274101      1.501883  
1 1 1 13 12 4  o 72.632  0.6854 52.746  0.9953  51.423  1.3863  54.153  1.4298  71.693  0.9668 73.572  0.9717 -1.878654      1.370754  
1 1 1 13 12 5  o 65.490  0.6743 42.894  0.8830  42.022  1.2351  43.806  1.2629  64.809  0.9528 66.170  0.9543 -1.360771      1.348531  
1 1 1 13 12 6  o 40.825  0.6976 16.675  0.5690  16.689  0.8243  16.662  0.7863  40.841  1.0092 40.809  0.9634 0.3179169E-01  1.395216  
1 1 1 13 12 7  o 101.978 0.8179 104.053 1.6679  105.119 2.3857  103.034 2.3328  102.489 1.1639 101.468 1.1495 1.020462       1.635861  
1 1 1 13 12 8  o 55.006  0.6976 30.230  0.7667  31.214  1.1151  29.348  1.0558  55.854  0.9983 54.159  0.9747 1.695023       1.395218  
1 1 1 13 12 9  o 90.866  0.7770 82.577  1.4116  80.819  1.9650  84.451  2.0291  89.868  1.0933 91.864  1.1044 -1.996315      1.553993  
1 1 1 13 12 10 o 60.767  0.8470 37.585  1.0035  40.246  1.3104  33.811  1.5604  63.419  1.0331 58.116  1.3425 5.303402       1.694029  
1 1 1 13 12 11 o 110.361 0.8741 121.872 1.9288  120.202 2.6907  123.637 2.7664  109.584 1.2277 111.137 1.2446 -1.553276      1.748185  
1 1 1 13 12 12 o 68.546  0.7747 46.715  0.8609  46.501  0.9658  47.544  1.8992  68.181  0.7083 68.911  1.3780 -0.7303925     1.549391  
1 1 1 13 12 13 o 30.521  0.9736 9.6635  0.4127  9.8009  0.4468  8.8643  1.0776  31.301  0.7137 29.742  1.8117 1.559723       1.947179  
1 1 1 13 12 14 o 36.500  0.7469 13.172  0.5115  12.877  0.6202  13.798  0.9047  35.875  0.8643 37.125  1.2184 -1.250134      1.493859  
1 1 1 13 12 15 o 109.276 0.7723 119.328 1.6005  118.907 1.9702  120.147 2.7446  109.009 0.9037 109.543 1.2528 -0.5341568     1.544667  
1 1 1 13 12 16 o 71.103  0.6599 50.145  0.8669  49.445  1.0390  51.749  1.5724  70.302  0.7390 71.903  1.0934 -1.601181      1.319726  
1 1 1 13 12 17 o 84.448  0.7012 70.673  1.1033  69.492  1.3309  73.269  1.9726  83.341  0.7985 85.554  1.1528 -2.212570      1.402330  
1 1 1 13 12 18 o 59.511  0.7746 35.453  0.7936  35.454  0.9137  35.452  1.6012  59.528  0.7675 59.494  1.3457 0.3356171E-01  1.549135  
1 1 1 13 12 19 o 29.858  1.3087 8.8982  0.6020  8.8727  0.6649  9.0143  1.4177  29.770  1.1168 29.946  2.3671 -0.1764965     2.617302  
1 1 1 13 12 20 o 44.101  1.0731 19.114  0.7455  18.882  0.8269  20.117  1.7223  43.434  0.9520 44.768  1.9236 -1.334293      2.146276  
1 1 1 13 12 21 o 51.230  0.7466 26.454  0.7410  27.007  0.9433  25.562  1.1976  51.943  0.9080 50.518  1.1854 1.425560       1.493180  
1 1 1 13 12 22 f 25.336  1.1563 6.2963  0.5715  5.8365  0.7212  7.0721  0.9368  24.127  1.4947 26.545  1.7646 -2.417568      2.312530  
1 1 1 13 12 23 o 135.894 0.9623 185.312 2.5785  185.948 3.3781  184.425 3.9913  136.206 1.2401 135.583 1.4719 0.6229248      1.924645  
1 1 1 13 12 24 o 20.814  1.5966 4.3770  0.6617  3.8811  0.9307  4.8838  0.9408  19.610  2.3730 22.017  2.1366 -2.406979      3.193192  
1 1 1 13 12 25 o 23.452  1.7321 5.5800  0.8099  5.2446  1.1669  5.8917  1.1250  22.757  2.5638 24.147  2.3296 -1.389599      3.464148  
1 1 1 13 12 26 o 35.440  1.0597 12.868  0.6854  13.253  0.8233  11.998  1.2370  36.357  1.1322 34.523  1.7916 1.833946       2.119346  
1 1 1 13 12 27 o 14.812  1.9631 2.3800  0.5440  2.6746  0.6935  1.9092  0.8768  16.257  2.1330 13.367  3.2962 2.890236       3.926156  
1 1 1 13 12 28 o 22.118  1.4115 4.9392  0.6200  4.8127  0.8243  5.1039  0.9407  21.809  1.8899 22.428  2.0970 -0.6197090     2.823014  
1 1 1 13 12 29 o 24.911  1.4554 6.1968  0.6867  5.9633  0.8382  6.6732  1.1974  24.274  1.7266 25.549  2.3434 -1.275810      2.910766  
1 1 1 13 12 30 o 27.882  1.0746 7.6237  0.5857  6.8221  0.7397  8.9712  0.9591  25.995  1.4228 29.770  1.6109 -3.774897      2.149211  
1 1 1 13 12 31 f 36.601  0.8647 13.531  0.6319  14.582  0.9005  12.512  0.8869  38.012  1.1844 35.189  1.2601 2.822979       1.729415  
1 1 1 13 12 32 o 11.061  2.0766 1.3326  0.4958  1.9716  0.7107  0.7271  0.6919  13.429  2.7411 8.6941  3.1201 4.734532       4.153203  
1 1 1 13 12 33 o 22.020  1.2211 4.9762  0.5359  5.5518  0.7725  4.4421  0.7441  23.268  1.6600 20.771  1.7913 2.497261       2.442189  
1 1 1 13 12 34 o 8.4154  2.1083 0.5700  0.4984  -0.0869 0.7040  1.2300  0.7057  6.3999  2.8224 10.431  3.1327 -4.030985      4.216588  
1 1 1 13 12 35 o 21.298  1.2982 4.7648  0.5529  4.7572  0.7871  4.7722  0.7769  21.274  1.8500 21.323  1.8217 -0.4925346E-01 2.596394  
1 1 1 13 12 36 o 5.6430  1.8463 -0.4818 0.5031  -0.8612 0.7139  -0.1073 0.7092  5.0491  2.4267 6.2368  2.7832 -1.187671      3.692570  
1 1 1 13 12 37 o 15.667  1.8076 2.7974  0.5420  3.4926  0.7814  2.1528  0.7524  17.884  2.1847 13.450  2.8805 4.434034       3.615243  
1 1 1 13 12 38 o 6.1250  2.0163 -0.3789 0.6038  -0.4734 0.8586  -0.2865 0.8494  6.0025  2.8154 6.2475  2.8870 -0.2450581     4.032547  
1 1 1 13 12 39 o 9.9916  2.3123 1.3298  0.5667  0.7964  0.8396  1.7761  0.7680  8.3561  3.3364 11.627  3.2023 -3.270995      4.624574  
1 1 1 13 12 40 o 19.754  1.8242 4.5128  0.6867  5.4697  1.1986  4.0452  0.8379  20.823  2.8781 18.684  2.2423 2.138424       3.648442  
1 1 1 13 13 0  o 6.1501  2.4503 0.5240  0.2902  0.5240  0.2902  0.5240  0.2902  6.1501  2.4503 6.1501  2.4503 0.000000       0.000000  
1 1 1 13 13 1  o 33.631  0.8774 10.731  0.4396  10.455  0.4786  12.219  1.1116  32.330  0.7401 34.932  1.5911 -2.602009      1.754801  
1 1 1 13 13 2  o 55.153  0.7682 30.306  0.7190  30.190  0.8216  30.686  1.4862  54.937  0.7477 55.368  1.3422 -0.4308167     1.536382  
1 1 1 13 13 3  o 57.720  0.7945 32.642  0.8076  31.899  0.9357  34.813  1.5992  56.468  0.8286 58.972  1.3559 -2.504227      1.588979  
1 1 1 13 13 4  o 43.823  0.6570 19.214  0.5756  18.431  0.8099  20.012  0.8181  42.921  0.9434 44.724  0.9146 -1.803951      1.314008  
1 1 1 13 13 5  o 43.021  0.8507 18.490  0.6729  18.608  1.2239  18.439  0.8055  43.112  1.4195 42.929  0.9382 0.1827927      1.701499  
1 1 1 13 13 6  o 62.085  0.6772 38.572  0.8408  38.210  1.1981  38.923  1.1801  61.798  0.9694 62.372  0.9460 -0.5741272     1.354494  
1 1 1 13 13 7  o 72.903  0.7134 53.090  1.0392  51.098  1.4323  55.303  1.5100  71.462  1.0021 74.344  1.0156 -2.881966      1.426768  
1 1 1 13 13 8  o 21.661  1.0975 4.7036  0.4743  4.6294  0.6930  4.7690  0.6505  21.499  1.6116 21.823  1.4903 -0.3243904     2.195084  
1 1 1 13 13 9  o 101.419 0.8261 102.906 1.6751  101.408 2.3336  104.498 2.4060  100.659 1.1591 102.180 1.1774 -1.520874      1.652204  
1 1 1 13 13 10 o 46.845  0.7497 21.949  0.7022  22.401  1.0084  21.525  0.9784  47.312  1.0656 46.378  1.0548 0.9341583      1.499399  
1 1 1 13 13 11 o 69.187  0.7320 47.903  1.0128  47.560  1.4353  48.243  1.4295  68.940  1.0410 69.434  1.0294 -0.4937820     1.463982  
1 1 1 13 13 12 f 97.006  1.0577 94.240  2.0519  94.137  2.8810  94.345  2.9232  96.953  1.4857 97.058  1.5059 -0.1048889     2.115481  
1 1 1 13 13 13 o 70.881  0.8392 49.417  1.0721  48.313  1.2597  52.316  2.0419  69.486  0.9064 72.276  1.4125 -2.790100      1.678348  
1 1 1 13 13 14 o 124.023 0.8360 153.790 1.9724  153.345 2.4368  154.634 3.3589  123.785 0.9843 124.262 1.3515 -0.4768753     1.671963  
1 1 1 13 13 15 o 92.695  0.7116 85.832  1.2416  85.521  1.5167  86.464  2.1618  92.453  0.8202 92.937  1.1630 -0.4842682     1.423194  
1 1 1 13 13 16 o 16.986  1.3331 2.9545  0.3925  3.0191  0.4561  2.7698  0.7707  17.364  1.3134 16.609  2.3203 0.7557316      2.666229  
1 1 1 13 13 17 o 15.111  1.6948 2.2170  0.4212  2.1206  0.4772  2.5570  0.8963  14.545  1.6403 15.677  2.9664 -1.132262      3.389676  
1 1 1 13 13 18 o 43.223  1.3001 18.712  1.1239  18.712  1.1239  ?       ?       43.223  1.3001 ?       ?      ?              ?         
1 1 1 13 13 19 o 101.574 1.0041 103.275 2.0397  103.275 2.0397  ?       ?       101.574 1.0041 ?       ?      ?              ?         
1 1 1 13 13 20 o 20.358  1.2610 4.1935  0.4785  4.2546  0.5822  4.0661  0.8403  20.602  1.4129 20.113  2.0891 0.4895668      2.521960  
1 1 1 13 13 21 o 88.930  0.8331 79.592  1.3348  80.097  1.5791  78.327  2.4986  89.457  0.8826 88.402  1.4132 1.055000       1.666173  
1 1 1 13 13 22 o 38.278  0.9670 14.792  0.6553  14.909  0.7673  14.477  1.2599  38.584  0.9943 37.973  1.6589 0.6112709      1.934055  
1 1 1 13 13 23 o 33.530  1.0991 11.628  0.6759  12.206  0.8195  10.400  1.1953  34.899  1.1741 32.161  1.8583 2.737099       2.198123  
1 1 1 13 13 24 o 52.089  0.8850 26.975  0.8564  26.584  1.0311  27.845  1.5378  51.513  1.0008 52.665  1.4599 -1.152328      1.770041  
1 1 1 13 13 25 o 59.081  1.0273 35.070  1.2134  34.170  1.7241  35.954  1.7079  58.324  1.4780 59.837  1.4272 -1.512779      2.054564  
1 1 1 13 13 26 o 27.263  1.1216 7.4350  0.5946  7.3025  0.7538  7.6531  0.9672  26.961  1.3980 27.565  1.7544 -0.6033974     2.243294  
1 1 1 13 13 27 o 34.080  0.9590 11.702  0.6331  11.770  0.8024  11.591  1.0302  34.234  1.1720 33.925  1.5183 0.3099365      1.918055  
1 1 1 13 13 28 o 6.7206  1.9995 -0.4794 0.5565  0.6140  0.7456  -1.8551 0.8363  8.6470  3.2214 4.7943  2.3694 3.852682       3.998926  
1 1 1 13 13 29 o 15.359  2.1911 2.6678  0.6228  3.0220  0.7716  2.0056  1.0549  17.193  2.2439 13.525  3.7640 3.668455       4.382128  
1 1 1 13 13 30 o 27.890  1.0767 7.9468  0.5825  8.1747  0.7451  7.5883  0.9343  28.456  1.3092 27.325  1.7097 1.130838       2.153353  
1 1 1 13 13 31 o 12.420  2.0559 1.7514  0.5081  2.0402  0.6481  1.2905  0.8186  13.999  2.3147 10.841  3.3984 3.157478       4.111857  
1 1 1 13 13 32 o 17.991  1.4172 3.3499  0.5097  3.2286  0.7200  3.4717  0.7216  17.654  2.0393 18.328  1.9685 -0.6742477     2.834383  
1 1 1 13 13 33 f 17.920  1.4624 3.3620  0.5148  2.6214  0.7170  4.1502  0.7397  15.798  2.2692 20.041  1.8453 -4.243209      2.924813  
1 1 1 13 13 34 o 8.4241  2.0527 0.5494  0.4994  -0.2993 0.7122  1.3702  0.7004  5.9669  2.7147 10.881  3.0797 -4.914454      4.105393  
1 1 1 13 13 35 o 11.740  2.0702 1.6175  0.5114  2.3449  0.7349  0.9344  0.7121  14.371  2.6567 9.1096  3.1757 5.261542       4.140430  
1 1 1 13 13 36 o 7.3464  2.1131 0.3481  0.5106  -0.0730 0.7344  0.7422  0.7105  6.3415  2.8310 8.3512  3.1379 -2.009784      4.226261  
1 1 1 13 13 37 o 8.7498  2.2877 0.8424  0.5630  1.2398  0.7495  0.3277  0.8529  9.9905  3.2637 7.5091  3.2066 2.481393       4.575435  
1 1 1 13 13 38 o 5.2689  1.7764 -0.6471 0.5220  -0.9814 0.8220  -0.4212 0.6757  5.2056  2.5240 5.3322  2.5004 -0.1265602     3.552821  
1 1 1 13 13 39 o 14.783  1.7790 2.5284  0.5056  3.3316  0.7936  1.9797  0.6559  16.923  2.3448 12.642  2.6760 4.280715       3.557969  
1 1 1 13 13 40 o 8.0642  2.3431 0.8217  0.6339  0.2588  1.1030  1.0993  0.7746  7.3174  3.3439 8.8111  3.2833 -1.493662      4.686298  
1 1 1 13 14 0  o 9.8117  1.3050 1.0134  0.2490  1.0134  0.2490  1.0134  0.2490  9.8117  1.3050 9.8117  1.3050 0.000000       0.000000  
1 1 1 13 14 1  o 32.480  0.9189 11.106  0.4351  11.377  0.4772  9.7734  1.0596  33.724  0.7074 31.237  1.6961 2.487757       1.837757  
1 1 1 13 14 2  o 83.909  0.8247 70.171  1.2211  69.845  1.4224  71.085  2.3809  83.556  0.8512 84.263  1.4128 -0.7073059     1.649373  
1 1 1 13 14 3  o 8.8828  2.0478 0.8063  0.3987  0.9589  0.4475  0.2192  0.8777  9.5860  2.3492 8.1797  3.3549 1.406204       4.095618  
1 1 1 13 14 4  o 76.422  0.8087 57.858  1.0856  57.225  1.2594  59.686  2.1412  75.632  0.8326 77.213  1.3865 -1.581398      1.617313  
1 1 1 13 14 5  o 72.945  0.8048 53.085  1.0447  52.887  1.2233  53.618  2.0084  72.708  0.8412 73.183  1.3722 -0.4745255     1.609523  
1 1 1 13 14 6  o 17.371  1.6109 2.8633  0.5244  2.5920  0.6267  3.4966  0.9575  16.081  1.9486 18.661  2.5656 -2.580343      3.221717  
1 1 1 13 14 7  o 72.103  0.7130 52.004  1.0277  52.559  1.4804  51.488  1.4277  72.474  1.0214 71.733  0.9952 0.7408371      1.426007  
1 1 1 13 14 8  o 20.107  1.1941 4.0907  0.4754  3.5671  0.6900  4.5637  0.6559  18.867  1.8286 21.347  1.5362 -2.479959      2.388213  
1 1 1 13 14 9  o 90.311  0.7885 81.624  1.4243  81.710  2.0156  81.539  2.0129  90.358  1.1153 90.263  1.1150 0.9485626E-01  1.577082  
1 1 1 13 14 10 o 75.543  0.7484 57.100  1.1305  57.465  1.6188  56.753  1.5795  75.777  1.0681 75.308  1.0487 0.4695129      1.496875  
1 1 1 13 14 11 o 99.842  0.8336 99.721  1.6637  101.554 2.4011  98.029  2.3074  100.723 1.1920 98.962  1.1658 1.761368       1.667277  
1 1 1 13 14 12 o 30.025  1.3371 9.0473  0.7997  8.0256  1.1188  10.115  1.1436  28.286  1.9776 31.764  1.8002 -3.477449      2.674239  
1 1 1 13 14 13 o 65.173  0.8910 42.652  1.1247  43.028  1.4264  42.033  1.8288  65.565  1.0878 64.781  1.4115 0.7836685      1.782022  
1 1 1 13 14 14 o 60.528  0.6214 36.189  0.6645  35.671  0.7728  37.658  1.3019  59.716  0.6470 61.340  1.0612 -1.624054      1.242885  
1 1 1 13 14 15 o 19.880  1.0726 3.6483  0.3796  3.3217  0.4370  4.6526  0.7663  18.216  1.1994 21.544  1.7786 -3.328051      2.145193  
1 1 1 13 14 16 o 92.808  0.8177 85.860  1.3201  85.477  1.5260  86.999  2.6313  92.426  0.8255 93.191  1.4118 -0.7651367     1.635436  
1 1 1 13 14 17 o 55.073  0.7786 30.340  0.7529  30.314  0.8754  30.415  1.4754  55.042  0.7952 55.104  1.3387 -0.6235123E-01 1.557106  
1 1 1 13 14 18 o 92.229  0.7627 84.717  1.3582  83.498  1.7047  86.835  2.2474  91.339  0.9332 93.119  1.2067 -1.780296      1.525456  
1 1 1 13 14 19 f 70.439  0.9097 49.572  1.2131  49.278  1.4898  50.151  2.0899  70.151  1.0618 70.726  1.4775 -0.5746078     1.819448  
1 1 1 13 14 20 o 31.848  0.9037 10.033  0.5404  9.7976  0.6555  10.532  0.9548  31.282  1.0477 32.414  1.4728 -1.131632      1.807460  
1 1 1 13 14 21 f 42.430  0.8590 18.126  0.7243  18.959  0.9849  17.144  1.0691  43.503  1.1320 41.357  1.2925 2.145622       1.718078  
1 1 1 13 14 22 o 12.848  2.1839 1.4181  0.5455  0.8028  0.6508  2.8724  1.0005  9.1360  3.0413 16.560  3.1349 -7.423742      4.367700  
1 1 1 13 14 23 o 102.201 0.9267 105.511 1.7843  107.033 2.1920  102.523 3.0719  103.354 1.0604 101.047 1.5200 2.306557       1.853370  
1 1 1 13 14 24 o 95.889  0.8885 92.610  1.5454  93.123  1.8362  91.364  2.8616  96.412  0.9523 95.367  1.5003 1.044891       1.777016  
1 1 1 13 14 25 o 49.138  0.9489 24.246  0.9324  23.861  1.3252  24.624  1.3121  48.749  1.3592 49.528  1.3246 -0.7789879     1.897864  
1 1 1 13 14 26 o 22.808  1.4141 5.3085  0.6391  5.8003  0.8761  4.7491  0.9344  23.969  1.8277 21.648  2.1583 2.321163       2.828208  
1 1 1 13 14 27 o 37.157  0.9299 13.871  0.6784  13.788  0.8782  13.993  1.0682  37.041  1.1855 37.273  1.4330 -0.2320404     1.859801  
1 1 1 13 14 28 o 10.307  2.3063 1.0970  0.5606  1.4976  0.7471  0.5807  0.8481  11.785  3.1202 8.8293  3.3973 2.955544       4.612692  
1 1 1 13 14 29 o 13.634  2.2565 1.9468  0.5628  1.8366  0.6684  2.2152  1.0432  13.111  2.6418 14.156  3.6591 -1.044749      4.513097  
1 1 1 13 14 30 o 14.370  1.6876 2.1921  0.4682  2.5483  0.6605  1.8323  0.6638  15.724  2.1003 13.015  2.6421 2.709185       3.375139  
1 1 1 13 14 31 o 10.871  2.1339 1.3205  0.4847  1.1036  0.7145  1.5054  0.6597  10.073  3.1785 11.669  2.8480 -1.595732      4.267738  
1 1 1 13 14 32 o 5.8769  1.8828 -0.2968 0.4606  -0.1670 0.7624  -0.3713 0.5779  6.5279  2.9004 5.2260  2.4016 1.301968       3.765678  
1 1 1 13 14 33 o 7.0370  2.0853 0.1923  0.4776  0.2985  0.7923  0.1317  0.5985  7.6224  3.1637 6.4516  2.7176 1.170760       4.170690  
1 1 1 13 14 34 o 14.455  1.8826 2.4908  0.4994  1.8267  0.8111  2.8961  0.6337  12.343  3.2433 16.568  1.9124 -4.225218      3.765188  
1 1 1 13 14 35 f 10.269  2.1954 1.2742  0.4885  1.0723  0.8151  1.3875  0.6103  9.6255  3.3934 10.913  2.7863 -1.287111      4.390710  
1 1 1 13 14 36 o 9.3817  2.2981 0.9968  0.5059  1.3127  0.8648  0.8324  0.6237  10.233  3.5059 8.5310  2.9722 1.701529       4.596230  
1 1 1 13 14 37 o 8.8843  2.2406 0.9488  0.5764  -0.0354 0.9865  1.4591  0.7103  7.0714  3.2113 10.697  3.1256 -3.625862      4.481286  
1 1 1 13 14 38 o 16.694  2.0107 3.4946  0.5776  3.0415  1.0511  3.6906  0.6913  14.986  3.5557 18.401  1.8784 -3.414406      4.021404  
1 1 1 13 14 39 o 12.486  2.2116 2.1017  0.5423  2.0737  0.8824  2.1186  0.6874  11.991  3.4772 12.980  2.7337 -0.9883757     4.423134  
1 1 1 13 15 0  o 72.527  0.9246 52.641  1.3406  52.641  1.3406  52.641  1.3406  72.527  0.9246 72.527  0.9246 0.000000       0.000000  
1 1 1 13 15 1  f 81.940  0.8185 67.487  1.1695  67.790  1.3567  66.609  2.3075  82.317  0.8240 81.563  1.4145 0.7537842      1.637040  
1 1 1 13 15 2  o 78.129  0.8157 60.918  1.1063  60.742  1.2780  61.445  2.2098  77.921  0.8200 78.338  1.4104 -0.4173965     1.631485  
1 1 1 13 15 3  o 88.481  0.8536 77.843  1.3298  77.275  1.5462  79.457  2.6066  87.885  0.8797 89.078  1.4631 -1.193626      1.707175  
1 1 1 13 15 4  o 55.298  0.8066 30.923  0.7669  31.235  0.8847  29.980  1.5382  55.877  0.7917 54.720  1.4056 1.157318       1.613177  
1 1 1 13 15 5  o 19.047  1.3834 3.1591  0.4560  2.7557  0.5143  4.6409  0.9857  16.588  1.5502 21.507  2.2916 -4.919212      2.766715  
1 1 1 13 15 6  o 79.153  0.8364 62.079  1.1834  61.324  1.3864  64.107  2.2712  78.290  0.8854 80.016  1.4192 -1.725525      1.672794  
1 1 1 13 15 7  o 41.710  0.8962 17.361  0.6585  17.300  0.7666  17.530  1.2863  41.583  0.9218 41.837  1.5373 -0.2546654     1.792440  
1 1 1 13 15 8  o 112.725 0.9679 128.246 2.0388  130.147 2.4854  124.337 3.5651  114.037 1.0897 111.413 1.6000 2.624687       1.935821  
1 1 1 13 15 9  o 72.642  0.8042 53.068  1.1588  50.648  1.7314  55.032  1.5596  71.130  1.2170 74.155  1.0516 -3.024857      1.608425  
1 1 1 13 15 10 o 32.861  0.8868 10.764  0.5812  11.438  0.8619  10.202  0.7871  33.799  1.2750 31.922  1.2329 1.876625       1.773589  
1 1 1 13 15 11 o 33.978  0.8851 11.590  0.5997  10.735  0.8563  12.413  0.8403  32.743  1.3076 35.212  1.1932 -2.469730      1.770149  
1 1 1 13 15 12 o 61.470  0.9962 37.781  1.2237  36.112  1.6904  39.618  1.7738  60.047  1.4075 62.894  1.4101 -2.846981      1.992399  
1 1 1 13 15 13 o 76.033  0.9003 57.999  1.3262  58.359  1.6815  57.406  2.1573  76.358  1.1011 75.709  1.4248 0.6495285      1.800634  
1 1 1 13 15 14 o 30.292  0.8572 9.1583  0.3651  9.1468  0.3947  9.2268  0.9621  30.238  0.6526 30.345  1.5853 -0.1065178     1.714372  
1 1 1 13 15 15 o 28.050  1.0110 8.5812  0.4323  9.0204  0.4832  6.8211  0.9674  30.025  0.8047 26.076  1.8550 3.949163       2.022042  
1 1 1 13 15 16 o 69.388  0.7677 48.514  0.9478  48.896  1.1129  47.506  1.8085  69.906  0.7960 68.870  1.3130 1.035233       1.535445  
1 1 1 13 15 17 o 80.308  0.7492 64.316  1.1826  63.246  1.5306  65.899  1.8627  79.491  0.9628 81.125  1.1481 -1.634079      1.498306  
1 1 1 13 15 18 o 52.676  0.8028 27.225  0.7518  26.584  0.8757  29.024  1.4664  51.537  0.8496 53.815  1.3625 -2.277546      1.605628  
1 1 1 13 15 19 o 73.168  0.7150 53.947  1.0135  55.053  1.2897  52.161  1.6387  74.166  0.8695 72.170  1.1353 1.996178       1.429977  
1 1 1 13 15 20 o 43.891  0.8809 19.071  0.6948  18.780  0.8163  19.839  1.3239  43.309  0.9424 44.473  1.4885 -1.164120      1.761734  
1 1 1 13 15 21 o 18.785  1.6165 3.6021  0.5508  3.6662  0.6568  3.4503  1.0114  19.103  1.7189 18.467  2.7382 0.6358814      3.233048  
1 1 1 13 15 22 o 64.853  0.8093 42.901  0.9540  44.001  1.1412  40.346  1.7384  66.291  0.8608 63.415  1.3707 2.875629       1.618547  
1 1 1 13 15 23 o 28.968  1.1552 8.7923  0.6414  10.604  0.8593  6.5135  0.9638  32.506  1.3217 25.430  1.8950 7.076345       2.310404  
1 1 1 13 15 24 o 48.554  0.8040 23.783  0.7496  24.165  0.9412  23.119  1.2396  49.110  0.9583 47.998  1.2913 1.112488       1.608015  
1 1 1 13 15 25 o 67.645  0.9461 45.870  1.2701  45.113  1.6880  46.859  1.9283  67.021  1.2593 68.268  1.4123 -1.246559      1.892215  
1 1 1 13 15 26 o 46.543  0.9424 21.985  0.8370  22.463  1.0446  21.129  1.3988  47.298  1.1043 45.787  1.5275 1.511703       1.884847  
1 1 1 13 15 27 f 47.280  0.7993 22.483  0.7552  23.457  1.0665  21.504  1.0696  48.314  1.1037 46.247  1.1564 2.066555       1.598588  
1 1 1 13 15 28 o 5.7494  1.9295 -0.9398 0.5891  -1.1462 0.9352  -0.8040 0.7584  5.9496  2.8396 5.5492  2.6132 0.4003563      3.859022  
1 1 1 13 15 29 o 16.283  1.7974 2.8078  0.5682  2.5499  0.8224  3.0433  0.7860  15.397  2.7716 17.168  2.2892 -1.770539      3.594759  
1 1 1 13 15 30 o 6.3711  1.9473 -0.0887 0.4738  -0.4978 0.6967  0.2632  0.6463  5.6481  2.6118 7.0942  2.8891 -1.446162      3.894627  
1 1 1 13 15 31 o 9.3958  2.1886 0.9436  0.4810  0.7836  0.7157  1.0754  0.6496  8.8986  3.1755 9.8930  3.0127 -0.9944344     4.377202  
1 1 1 13 15 32 o 11.190  2.0858 1.4944  0.5254  0.5379  0.8295  2.1351  0.6789  8.3854  3.3263 13.994  2.5175 -5.608500      4.171575  
1 1 1 13 15 33 o 15.307  1.7319 2.5721  0.4951  2.5050  0.8150  2.6114  0.6234  14.862  2.8431 15.753  1.9787 -0.8901787     3.463885  
1 1 1 13 15 34 o 10.156  1.9966 1.1983  0.5143  0.0537  0.7886  2.0455  0.6785  6.8859  3.0132 13.425  2.6203 -6.539197      3.993167  
1 1 1 13 15 35 o 6.8583  2.0605 0.2319  0.4803  0.2357  0.7899  0.2296  0.6051  7.1709  3.0748 6.5457  2.7437 0.6251769      4.120953  
1 1 1 13 15 36 o 8.2029  2.1317 0.6144  0.5337  -0.2549 0.8119  1.2759  0.7083  6.2626  2.8648 10.143  3.1574 -3.880603      4.263406  
1 1 1 13 15 37 o 6.6959  2.1193 -0.2706 0.5670  0.7861  0.9773  -0.8069 0.6962  8.5060  3.5210 4.8858  2.3598 3.620194       4.238684  
1 1 1 13 15 38 o 6.8962  2.1057 0.2282  0.5171  0.7129  0.8498  -0.0568 0.6516  7.9909  3.2933 5.8015  2.6249 2.189399       4.211369  
1 1 1 13 15 39 o 9.8447  2.2197 1.1297  0.5275  2.3757  0.8839  0.4405  0.6574  12.840  3.3913 6.8498  2.8648 5.989753       4.439366  
1 1 1 13 16 0  f 121.181 1.2931 146.977 3.1331  146.977 3.1331  146.977 3.1331  121.181 1.2931 121.181 1.2931 0.000000       0.000000  
1 1 1 13 16 1  o 21.341  1.3501 5.0641  0.3702  5.2382  0.3977  3.9365  1.0124  22.882  0.8691 19.800  2.5565 3.082067       2.700203  
1 1 1 13 16 2  o 46.178  0.8260 21.728  0.6093  21.991  0.6830  20.703  1.3485  46.887  0.7284 45.469  1.4828 1.417439       1.652064  
1 1 1 13 16 3  o 19.910  1.5419 4.2494  0.5426  4.6350  0.6505  3.3667  0.9841  21.513  1.5118 18.306  2.6878 3.206949       3.083757  
1 1 1 13 16 4  o 68.492  0.8641 47.429  1.1344  48.680  1.4251  45.264  1.8744  69.748  1.0216 67.236  1.3939 2.511482       1.728192  
1 1 1 13 16 5  o 40.127  0.9081 16.576  0.6190  17.009  0.7132  15.253  1.2463  41.232  0.8649 39.022  1.5970 2.209496       1.816113  
1 1 1 13 16 6  o 57.869  0.8234 33.819  0.8420  34.166  0.9853  32.880  1.6213  58.437  0.8430 57.301  1.4148 1.135731       1.646879  
1 1 1 13 16 7  o 41.370  0.8999 17.277  0.6545  17.435  0.7634  16.838  1.2711  41.743  0.9144 40.998  1.5502 0.7451820      1.799829  
1 1 1 13 16 8  o 53.998  0.8713 29.041  0.8740  28.788  1.0536  29.600  1.5650  53.634  0.9822 54.362  1.4394 -0.7277870     1.742587  
1 1 1 13 16 9  o 54.971  0.8526 29.784  0.8369  29.231  0.9784  31.294  1.6155  54.048  0.9051 55.894  1.4451 -1.846546      1.705186  
1 1 1 13 16 10 o 89.564  0.8946 78.685  1.4400  76.685  1.6877  84.037  2.7609  87.538  0.9640 91.590  1.5072 -4.052055      1.789137  
1 1 1 13 16 11 o 24.045  1.3737 6.2843  0.5832  7.0135  0.7045  4.6970  1.0395  26.465  1.3311 21.625  2.4035 4.839981       2.747465  
1 1 1 13 16 12 o 23.604  1.6345 5.5994  0.7678  4.8978  1.0724  6.3372  1.0998  22.081  2.4283 25.127  2.1884 -3.046539      3.268940  
1 1 1 13 16 13 o 25.612  1.7614 6.1949  0.8404  5.5757  0.9983  7.7015  1.5571  23.567  2.1179 27.656  2.8151 -4.089342      3.522813  
1 1 1 13 16 14 f 12.833  1.8009 2.1651  0.2873  2.3112  0.3056  1.0571  0.8416  15.195  1.0056 10.470  3.4586 4.725478       3.601856  
1 1 1 13 16 15 o 101.291 0.8667 103.645 1.6234  105.159 1.9610  100.350 2.8935  102.504 0.9566 100.079 1.4456 2.424866       1.733455  
1 1 1 13 16 16 o 47.561  0.6883 22.772  0.5875  22.938  0.6933  22.349  1.1063  47.881  0.7240 47.240  1.1709 0.6402626      1.376675  
1 1 1 13 16 17 o 11.005  2.0997 1.2298  0.4519  1.1652  0.5505  1.3631  0.7914  10.545  2.6190 11.465  3.2827 -0.9205542     4.199483  
1 1 1 13 16 18 o 129.046 1.0261 168.610 2.4974  172.135 3.0767  161.800 4.2761  131.097 1.1734 126.995 1.6836 4.102097       2.052164  
1 1 1 13 16 19 o 20.918  1.4274 4.4213  0.5224  4.4433  0.6073  4.3588  1.0243  21.048  1.4426 20.788  2.4635 0.2595501      2.854832  
1 1 1 13 16 20 o 46.167  0.8558 21.236  0.6898  21.104  0.7987  21.623  1.3685  45.912  0.8698 46.422  1.4740 -0.5106316     1.711531  
1 1 1 13 16 21 o 85.247  0.7406 72.710  1.2042  72.481  1.4923  73.138  2.0391  85.079  0.8770 85.415  1.1936 -0.3360291     1.481154  
1 1 1 13 16 22 o 29.772  1.1553 9.1566  0.6434  9.6668  0.7944  8.1841  1.0968  31.041  1.2796 28.503  1.9240 2.538115       2.310673  
1 1 1 13 16 23 o 73.331  0.6538 53.936  0.9552  54.664  1.3000  53.083  1.4081  73.875  0.8799 72.787  0.9673 1.088654       1.307572  
1 1 1 13 16 24 o 28.301  0.9758 8.0166  0.5507  8.9487  0.8053  7.1978  0.7547  29.843  1.3492 26.759  1.4102 3.084257       1.951679  
1 1 1 13 16 25 o 45.282  0.9426 20.648  0.8520  19.141  1.2040  22.160  1.2058  43.615  1.3803 46.948  1.2842 -3.332954      1.885282  
1 1 1 13 16 26 o 29.733  1.1981 8.9004  0.7108  9.7065  1.0442  8.2043  0.9704  30.984  1.6851 28.482  1.7035 2.501717       2.396173  
1 1 1 13 16 27 o 36.786  0.8870 13.622  0.6521  13.480  0.9034  13.776  0.9423  36.590  1.2344 36.982  1.2740 -0.3913269     1.773948  
1 1 1 13 16 28 o 48.987  0.9368 24.317  0.9144  25.527  1.2618  22.978  1.3271  50.300  1.2543 47.673  1.3919 2.626633       1.873627  
1 1 1 13 16 29 o 19.931  1.5001 4.0488  0.5880  3.7956  0.7560  4.4365  0.9355  19.200  1.9689 20.662  2.2638 -1.462404      3.000232  
1 1 1 13 16 30 o 11.323  2.0604 1.3007  0.5025  2.3041  0.7830  0.5978  0.6553  14.498  2.8002 8.1483  3.0231 6.350024       4.120709  
1 1 1 13 16 31 o 12.198  2.1091 1.6424  0.5080  1.9527  0.7780  1.4118  0.6706  13.181  3.0152 11.216  2.9500 1.965486       4.218297  
1 1 1 13 16 32 f 6.6858  2.0235 0.0933  0.4828  -0.0024 0.7019  0.1792  0.6651  6.5434  2.8533 6.8282  2.8700 -0.2847695     4.046947  
1 1 1 13 16 33 o 19.372  1.3883 3.9476  0.5351  4.5418  0.7927  3.4502  0.7253  20.729  1.9121 18.014  2.0132 2.714563       2.776523  
1 1 1 13 16 34 o 6.1451  1.9017 -0.1230 0.4832  -0.9092 0.7826  0.3612  0.6142  5.2873  2.5411 7.0029  2.8299 -1.715663      3.803345  
1 1 1 13 16 35 o 11.068  2.2070 1.4182  0.5001  1.9641  0.8271  1.1035  0.6280  12.551  3.2645 9.5844  2.9709 2.967044       4.414018  
1 1 1 13 16 36 o 6.4971  2.0791 -0.0646 0.5553  0.0995  0.9341  -0.1542 0.6906  7.1161  3.1843 5.8781  2.6740 1.237978       4.158172  
1 1 1 13 16 37 o 5.7075  1.8724 -0.2864 0.5019  -0.4528 0.8366  -0.1928 0.6273  5.8977  2.7686 5.5173  2.5215 0.3804221      3.744731  
1 1 1 13 16 38 o 13.983  2.0630 2.6455  0.5503  1.9826  0.8915  3.0536  0.6995  11.629  3.5270 16.337  2.1409 -4.707630      4.125933  
1 1 1 13 17 0  o 96.054  0.9107 92.316  1.7492  92.316  1.7492  92.316  1.7492  96.054  0.9107 96.054  0.9107 0.000000       0.000000  
1 1 1 13 17 1  o 50.890  0.8047 25.568  0.6343  25.366  0.7007  26.487  1.4925  50.355  0.6957 51.425  1.4511 -1.069916      1.609301  
1 1 1 13 17 2  o 53.323  0.8144 28.243  0.7075  28.087  0.7949  28.839  1.5516  52.986  0.7501 53.660  1.4457 -0.6738052     1.628749  
1 1 1 13 17 3  o 91.645  0.8787 83.806  1.4306  83.477  1.6732  84.701  2.7583  91.336  0.9159 91.954  1.4998 -0.6180954     1.757391  
1 1 1 13 17 4  o 48.202  0.9109 23.683  0.8293  24.613  1.0282  21.953  1.4026  49.591  1.0367 46.813  1.4981 2.777966       1.821823  
1 1 1 13 17 5  o 69.605  0.8241 48.670  1.0163  48.868  1.1893  48.134  1.9571  69.886  0.8509 69.324  1.4116 0.5619659      1.648162  
1 1 1 13 17 6  o 50.834  0.8583 26.303  0.7624  26.777  0.8885  24.980  1.4845  51.732  0.8588 49.936  1.4864 1.795238       1.716659  
1 1 1 13 17 7  o 99.197  0.9168 99.062  1.6733  99.901  2.0102  97.172  3.0196  99.910  1.0060 98.485  1.5330 1.425903       1.833634  
1 1 1 13 17 8  o 52.813  0.9263 27.899  0.9439  27.814  1.1870  28.044  1.5570  52.714  1.1259 52.913  1.4713 -0.1991158     1.852624  
1 1 1 13 17 9  o 53.242  0.8679 28.856  0.8355  29.527  0.9952  27.255  1.5381  54.321  0.9160 52.163  1.4744 2.158421       1.735740  
1 1 1 13 17 10 o 15.303  2.5390 2.4935  0.6623  2.5838  0.7442  2.1503  1.4514  16.041  2.3199 14.566  4.5171 1.474577       5.077966  
1 1 1 13 17 11 o 83.490  1.1852 69.662  1.6285  69.502  1.8384  70.246  3.5102  83.325  1.1031 83.655  2.0980 -0.3306351     2.370350  
1 1 1 13 17 12 o 67.595  1.4833 45.887  2.0049  45.366  2.8543  46.395  2.8167  67.213  2.1233 67.977  2.0718 -0.7643585     2.966627  
1 1 1 13 17 13 o 19.433  2.1373 3.3314  0.7129  2.9443  0.8022  4.7861  1.5551  17.116  2.3433 21.750  3.5750 -4.634184      4.274527  
1 1 1 13 17 14 o 48.883  0.8229 24.019  0.5435  24.052  0.5834  23.803  1.4957  49.035  0.5949 48.732  1.5346 0.3024902      1.645865  
1 1 1 13 17 15 o 49.942  0.8612 24.437  0.6801  24.101  0.7550  25.886  1.5659  49.076  0.7692 50.809  1.5410 -1.733242      1.722310  
1 1 1 13 17 16 o 58.064  0.7669 34.245  0.7819  34.792  0.9131  32.740  1.5138  58.965  0.7743 57.162  1.3241 1.802704       1.533854  
1 1 1 13 17 17 o 23.842  1.2381 5.5757  0.4929  5.4732  0.5575  5.9430  1.0551  23.375  1.1925 24.310  2.1701 -0.9348354     2.476210  
1 1 1 13 17 18 o 45.724  0.8713 20.747  0.7295  20.448  0.8682  21.465  1.3452  45.188  0.9606 46.259  1.4540 -1.070354      1.742678  
1 1 1 13 17 19 o 62.760  0.7047 39.540  0.8294  39.711  1.0116  39.190  1.4487  62.984  0.8031 62.536  1.1583 0.4484406      1.409438  
1 1 1 13 17 20 o 28.749  0.9985 8.5298  0.5311  8.9603  0.6485  7.6530  0.9256  29.903  1.0844 27.596  1.6770 2.306986       1.997063  
1 1 1 13 17 21 o 33.844  0.8202 11.466  0.5545  11.852  0.8095  11.124  0.7610  34.380  1.1773 33.309  1.1423 1.070568       1.640394  
1 1 1 13 17 22 o 39.372  0.7709 15.533  0.6061  15.671  0.8842  15.411  0.8324  39.534  1.1183 39.210  1.0615 0.3240356      1.541846  
1 1 1 13 17 23 o 34.452  0.8448 11.897  0.5812  12.192  0.8505  11.638  0.7960  34.850  1.2202 34.054  1.1687 0.7959099      1.689612  
1 1 1 13 17 24 o 54.946  0.6942 30.293  0.7625  29.946  1.0909  30.625  1.0663  54.636  0.9983 55.257  0.9649 -0.6214104     1.388391  
1 1 1 13 17 25 o 34.697  1.0715 12.075  0.7414  13.274  1.0969  11.066  1.0061  36.275  1.5119 33.120  1.5188 3.155273       2.143071  
1 1 1 13 17 26 o 12.947  2.3417 1.8311  0.6087  1.6969  0.9051  1.9420  0.8224  12.498  3.4891 13.396  3.1240 -0.8986788     4.683300  
1 1 1 13 17 27 o 17.883  1.4328 3.2808  0.5103  3.0667  0.7391  3.4758  0.7054  17.302  2.1359 18.464  1.9103 -1.162106      2.865537  
1 1 1 13 17 28 o 8.4654  2.2879 0.5228  0.5569  0.9179  0.8080  0.1652  0.7687  9.5876  3.3787 7.3431  3.0858 2.244519       4.575747  
1 1 1 13 17 29 o 18.491  1.4435 3.5125  0.5313  3.0776  0.7218  4.0269  0.7850  17.234  2.0940 19.747  1.9875 -2.513796      2.887086  
1 1 1 13 17 30 f 14.658  1.8337 2.3389  0.5204  2.6347  0.7203  2.0160  0.7526  15.853  2.2718 13.462  2.8790 2.390692       3.667425  
1 1 1 13 17 31 o 6.0136  1.9167 -0.3924 0.5109  0.1218  0.7104  -0.9434 0.7353  6.8917  2.9343 5.1354  2.4669 1.756330       3.833468  
1 1 1 13 17 32 o 12.949  2.0862 1.9021  0.5257  2.3918  0.8130  1.5501  0.6892  14.391  2.9265 11.506  2.9741 2.884901       4.172495  
1 1 1 13 17 33 o 8.6959  2.2646 0.8061  0.5190  0.7019  0.8038  0.8806  0.6796  8.5053  3.3002 8.8864  3.1019 -0.3810654     4.529107  
1 1 1 13 17 34 o 5.8526  1.8827 -0.1993 0.4791  -0.4950 0.7854  -0.0241 0.6046  5.8021  2.7163 5.9030  2.6078 -0.1009350     3.765468  
1 1 1 13 17 35 o 10.931  2.4091 1.4090  0.5724  2.1945  0.9736  0.9940  0.7077  12.807  3.6330 9.0553  3.1649 3.751256       4.818186  
1 1 1 13 17 36 o 7.5822  2.2145 0.5293  0.5426  0.1256  0.9934  0.7010  0.6478  7.2769  3.2694 7.8876  2.9878 -0.6106496     4.429028  
1 1 1 13 17 37 o 15.078  1.9220 2.7948  0.5441  2.8255  0.8934  2.7767  0.6860  14.606  3.1481 15.550  2.2058 -0.9445019     3.843953  
1 1 1 13 17 38 o 10.187  2.3337 1.4239  0.5385  2.0786  0.8803  1.0324  0.6807  11.742  3.4935 8.6316  3.0952 3.110056       4.667419  
1 1 1 13 18 0  o 7.8893  2.4077 0.7745  0.3311  0.7745  0.3311  0.7745  0.3311  7.8893  2.4077 7.8893  2.4077 0.000000       0.000000  
1 1 1 13 18 1  o 55.885  0.8120 31.019  0.7257  30.858  0.8102  31.672  1.6318  55.538  0.7294 56.231  1.4510 -0.6930466     1.623997  
1 1 1 13 18 2  f 76.288  0.8346 57.018  1.0759  55.974  1.2228  60.599  2.2639  74.796  0.8174 77.781  1.4553 -2.985085      1.669177  
1 1 1 13 18 3  o 47.397  0.9169 22.332  0.8009  22.081  0.9586  22.911  1.4573  46.972  1.0204 47.823  1.5237 -0.8508224     1.833797  
1 1 1 13 18 4  o 51.881  0.8417 26.423  0.7331  25.996  0.8313  27.913  1.5549  50.974  0.8154 52.789  1.4727 -1.815102      1.683388  
1 1 1 13 18 5  o 47.120  0.8810 22.338  0.7069  22.438  0.8106  22.022  1.4442  47.355  0.8559 46.886  1.5401 0.4694443      1.761993  
1 1 1 13 18 6  o 97.412  0.9164 95.185  1.6295  95.438  1.9432  94.585  2.9912  97.656  0.9949 97.167  1.5392 0.4884262      1.832767  
1 1 1 13 18 7  o 29.851  1.1450 7.8410  0.5847  6.9752  0.6573  11.125  1.2803  26.395  1.2451 33.307  1.9219 -6.912567      2.289990  
1 1 1 13 18 8  o 68.029  1.1637 47.169  1.3431  47.893  1.5421  44.893  2.7332  69.170  1.1147 66.888  2.0431 2.281837       2.327442  
1 1 1 13 18 9  o 29.198  1.5086 7.1880  0.7000  6.4405  0.7659  10.985  1.7260  25.352  1.5104 33.043  2.6118 -7.690542      3.017130  
1 1 1 13 18 10 o 58.360  1.1697 34.680  1.1063  35.069  1.2460  33.234  2.4039  59.188  1.0526 57.531  2.0892 1.656822       2.339416  
1 1 1 13 18 11 o 55.410  1.2878 31.161  1.3425  31.912  1.6513  29.698  2.3057  56.436  1.4630 54.384  2.1198 2.051403       2.575628  
1 1 1 13 18 12 o 74.304  1.4776 0.0000  0.0000  ?       ?       55.325  2.1958  ?       ?      74.304  1.4776 ?              ?         
1 1 1 13 18 13 o 38.223  1.3483 14.593  0.8608  14.532  0.9770  14.807  1.8198  38.086  1.2827 38.360  2.3720 -0.2741585     2.696610  
1 1 1 13 18 14 o 18.752  2.0267 2.9856  0.2942  2.9344  0.2996  4.3672  1.5558  17.122  0.8748 20.382  3.9579 -3.260126      4.053385  
1 1 1 13 18 15 o 23.854  1.5962 4.4149  0.4044  4.2188  0.4172  7.4632  1.6451  20.528  1.0162 27.179  3.0263 -6.651503      3.192369  
1 1 1 13 18 16 o 8.6583  2.4861 0.3602  0.4142  0.3457  0.4325  0.5204  1.4368  6.6422  2.4577 10.675  4.3222 -4.032343      4.972122  
1 1 1 13 18 17 o 58.167  0.8459 34.893  0.7713  35.523  0.8608  32.329  1.7365  59.577  0.7224 56.757  1.5298 2.819828       1.691780  
1 1 1 13 18 18 o 19.031  1.1396 3.6675  0.4186  3.7585  0.5306  3.5175  0.6812  19.358  1.3706 18.705  1.8210 0.6526833      2.279211  
1 1 1 13 18 19 o 75.726  0.7210 57.198  1.0792  55.847  1.4146  59.081  1.6694  74.670  0.9472 76.782  1.0871 -2.111938      1.441903  
1 1 1 13 18 20 o 24.463  1.0048 5.9876  0.4892  6.8650  0.7136  5.2094  0.6721  26.152  1.3643 22.774  1.4755 3.378052       2.009582  
1 1 1 13 18 21 o 18.544  1.2872 3.4674  0.4767  3.3352  0.6831  3.5931  0.6657  18.195  1.8771 18.893  1.7617 -0.6987076     2.574320  
1 1 1 13 18 22 o 39.425  0.7661 15.582  0.6037  15.874  0.8714  15.312  0.8373  39.779  1.0953 39.071  1.0714 0.7081947      1.532215  
1 1 1 13 18 23 o 29.480  0.9154 8.7490  0.5390  8.3745  0.7702  9.1084  0.7546  28.856  1.3346 30.104  1.2534 -1.247976      1.830866  
1 1 1 13 18 24 o 12.787  1.8916 1.7480  0.4768  1.2511  0.6853  2.2143  0.6639  10.835  3.0398 14.739  2.2521 -3.903297      3.783108  
1 1 1 13 18 25 o 24.898  1.2238 5.9918  0.5910  7.4994  0.9958  5.1721  0.7343  27.185  1.8315 22.611  1.6236 4.573730       2.447536  
1 1 1 13 18 26 o 20.346  1.5579 4.2049  0.6309  4.6830  0.9501  3.8278  0.8438  21.366  2.2233 19.326  2.1830 2.040415       3.115872  
1 1 1 13 18 27 o 16.937  1.5716 2.9452  0.5243  3.1069  0.8241  2.8352  0.6797  17.281  2.3844 16.593  2.0481 0.6883106      3.143199  
1 1 1 13 18 28 o 35.151  0.9909 12.560  0.6960  12.369  1.0015  12.738  0.9679  34.878  1.4357 35.423  1.3662 -0.5443802     1.981878  
1 1 1 13 18 29 o 20.767  1.2505 4.3960  0.5143  5.3438  0.7643  3.6119  0.6952  22.824  1.6743 18.710  1.8578 4.113857       2.500910  
1 1 1 13 18 30 o 5.2826  1.7545 -0.6258 0.4718  -0.4306 0.6895  -0.7976 0.6469  5.6756  2.6145 4.8896  2.3403 0.7860050      3.508927  
1 1 1 13 18 31 o 17.575  1.5492 3.2784  0.5431  3.0681  0.7361  3.5297  0.8045  16.970  2.1688 18.179  2.2127 -1.209187      3.098312  
1 1 1 13 18 32 o 7.9363  2.2144 0.5325  0.5209  0.3588  0.7118  0.7326  0.7642  7.3429  3.0181 8.5298  3.2411 -1.186855      4.428721  
1 1 1 13 18 33 o 6.0624  1.9460 -0.2513 0.5186  -0.5319 0.7174  0.0558  0.7505  5.4672  2.5660 6.6576  2.9262 -1.190374      3.891948  
1 1 1 13 18 34 o 6.9821  2.1380 -0.0056 0.6014  -0.8985 0.9246  0.6493  0.7918  5.8088  2.7845 8.1554  3.2451 -2.346560      4.276011  
1 1 1 13 18 35 o 6.7649  2.1103 0.1569  0.5528  -0.0372 0.9001  0.2744  0.7005  6.7469  3.0649 6.7829  2.9016 -0.3595066E-01 4.220502  
1 1 1 13 18 36 o 8.0154  2.2217 0.6666  0.5120  1.1374  0.8313  0.3789  0.6500  9.1944  3.4062 6.8363  2.8532 2.358115       4.443316  
1 1 1 13 18 37 o 6.7564  2.0888 0.2336  0.5181  0.6069  0.8565  0.0182  0.6507  7.6275  3.2337 5.8853  2.6450 1.742155       4.177639  
1 1 1 13 19 0  o 102.679 0.9699 105.497 1.9913  105.497 1.9913  105.497 1.9913  102.679 0.9699 102.679 0.9699 0.000000       0.000000  
1 1 1 13 19 1  o 68.477  0.6871 46.661  0.9325  48.823  1.4313  45.067  1.2292  69.845  1.0246 67.110  0.9158 2.735168       1.374270  
1 1 1 13 19 2  o 76.756  0.8425 58.947  1.2933  58.947  1.2933  ?       ?       76.756  0.8425 ?       ?      ?              ?         
1 1 1 13 19 3  o 78.521  1.1614 62.221  1.4943  62.547  1.6872  61.034  3.2183  79.051  1.0672 77.991  2.0632 1.059639       2.322871  
1 1 1 13 19 4  o 38.347  1.3112 14.302  0.6409  14.173  0.6798  15.334  1.9233  37.634  0.9031 39.061  2.4619 -1.427094      2.622301  
1 1 1 13 19 5  o 75.238  1.1544 57.614  1.3596  58.158  1.5135  55.335  3.0953  76.229  0.9927 74.247  2.0844 1.981583       2.308747  
1 1 1 13 19 6  o 83.533  1.2537 70.282  1.9149  70.736  2.2886  69.222  3.4964  84.034  1.3617 83.032  2.1055 1.001678       2.507447  
1 1 1 13 19 7  o 37.926  1.4028 13.828  0.8393  13.467  0.9286  15.443  1.9619  36.670  1.2661 39.183  2.5036 -2.512814      2.805541  
1 1 1 13 19 8  o 65.239  1.2074 41.413  1.3039  40.468  1.4680  44.947  2.8380  63.575  1.1546 66.903  2.1210 -3.328197      2.414844  
1 1 1 13 19 9  o 26.262  1.8000 7.1737  0.7929  7.3864  0.9098  6.5013  1.6173  27.143  1.6759 25.380  3.1862 1.763021       3.600046  
1 1 1 13 19 10 o 78.595  1.1811 62.352  1.5222  62.664  1.7191  61.220  3.2753  79.115  1.0864 78.075  2.0976 1.040176       2.362221  
1 1 1 13 19 11 o 52.994  1.5150 28.230  1.6057  28.305  2.2674  28.154  2.2743  53.066  2.1364 52.923  2.1487 0.1435623      3.030020  
1 1 1 13 19 12 o 18.208  2.9656 3.4764  1.1175  1.9893  1.5738  4.9884  1.5870  14.246  4.7296 22.169  3.5792 -7.923377      5.931252  
1 1 1 13 19 13 o 61.090  1.1606 36.682  1.0816  36.281  1.1891  38.603  2.6039  60.201  0.9876 61.978  2.1006 -1.777241      2.321193  
1 1 1 13 19 14 o 48.993  0.8517 24.231  0.5664  24.298  0.6087  23.795  1.5464  49.282  0.6175 48.704  1.5875 0.5778389      1.703416  
1 1 1 13 19 15 o 77.533  0.8397 58.987  0.9869  58.337  1.0830  62.173  2.3965  76.350  0.7092 78.716  1.5223 -2.365448      1.679356  
1 1 1 13 19 16 o 48.880  0.8766 23.909  0.6337  23.890  0.6928  24.009  1.5682  48.858  0.7090 48.901  1.6035 -0.4330826E-01 1.753206  
1 1 1 13 19 17 o 13.392  1.7022 2.0161  0.4224  2.7509  0.5654  1.0883  0.6354  16.545  1.7087 10.239  2.9446 6.306127       3.404494  
1 1 1 13 19 18 o 69.783  0.6695 48.904  0.9175  49.454  1.1933  48.109  1.4350  70.276  0.8490 69.290  1.0355 0.9860077      1.339062  
1 1 1 13 19 19 o 37.484  0.8064 14.137  0.6013  14.632  0.8180  13.554  0.8868  38.207  1.0705 36.761  1.2062 1.446159       1.612705  
1 1 1 13 19 20 o 35.490  0.8510 12.562  0.6000  12.041  0.7966  13.244  0.9120  34.650  1.1495 36.330  1.2552 -1.679451      1.701994  
1 1 1 13 19 21 o 59.637  0.6994 35.860  0.8216  36.887  1.0811  34.457  1.2639  60.668  0.8910 58.606  1.0783 2.061825       1.398805  
1 1 1 13 19 22 o 16.033  1.5468 2.5609  0.4908  2.2694  0.6400  2.9768  0.7646  14.952  2.1401 17.113  2.2338 -2.160983      3.093538  
1 1 1 13 19 23 o 20.657  1.2574 4.4358  0.5025  4.9139  0.6568  3.7612  0.7802  22.073  1.4879 19.242  2.0273 2.831539       2.514719  
1 1 1 13 19 24 o 19.558  1.3566 3.8900  0.5278  3.9137  0.7118  3.8610  0.7865  19.641  1.8121 19.475  2.0194 0.1663971      2.713230  
1 1 1 13 19 25 o 9.0845  2.2790 0.7882  0.5215  0.4451  0.8806  0.9735  0.6472  8.5282  3.4124 9.6408  3.0218 -1.112637      4.558041  
1 1 1 13 19 26 o 28.881  1.2040 8.5474  0.6902  8.1669  1.0273  8.8604  0.9318  28.252  1.8181 29.510  1.5788 -1.257458      2.407910  
1 1 1 13 19 27 o 18.263  1.4629 3.3873  0.5285  3.8936  0.8254  3.0355  0.6881  19.380  2.1294 17.146  2.0065 2.234331       2.925812  
1 1 1 13 19 28 o 9.6753  2.3517 0.9849  0.5529  0.8499  0.8088  1.1034  0.7576  9.2879  3.3696 10.063  3.2814 -0.7747240     4.703368  
1 1 1 13 19 29 o 6.1175  1.9122 -0.1333 0.4657  -0.3300 0.6776  0.0429  0.6412  5.8053  2.6430 6.4297  2.7641 -0.6243577     3.824406  
1 1 1 13 19 30 o 7.9067  1.9740 0.3884  0.4758  -0.5117 0.6827  1.2382  0.6634  5.4501  2.5452 10.363  3.0182 -4.913087      3.948081  
1 1 1 13 19 31 o 22.558  1.1911 5.3119  0.5372  5.4884  0.7729  5.1470  0.7471  22.920  1.6860 22.197  1.6828 0.7226295      2.382162  
1 1 1 13 19 32 o 6.3392  1.9760 -0.0175 0.4934  -0.2208 0.7239  0.1589  0.6742  6.0378  2.7443 6.6406  2.8438 -0.6028605     3.952042  
1 1 1 13 19 33 o 8.7747  2.3519 0.7523  0.5661  0.4137  0.7215  1.2948  0.9133  7.3912  3.0384 10.158  3.5909 -2.767062      4.703852  
1 1 1 13 19 34 o 6.5252  2.0968 -0.4055 0.6168  -1.1228 0.8142  0.5606  0.9448  5.0417  2.4606 8.0088  3.3959 -2.967110      4.193684  
1 1 1 13 19 35 f 13.238  2.0882 2.2252  0.5427  1.7850  0.7759  2.6468  0.7594  11.632  3.2252 14.844  2.6535 -3.211893      4.176464  
1 1 1 13 19 36 o 12.265  2.0008 1.7424  0.5199  3.2276  0.8527  0.8635  0.6560  16.308  2.6144 8.2213  3.0294 8.086360       4.001567  
1 1 1 13 20 2  o 102.632 1.2697 105.491 2.6063  105.491 2.6063  ?       ?       102.632 1.2697 ?       ?      ?              ?         
1 1 1 13 20 4  o 47.564  1.0142 22.644  0.9648  22.644  0.9648  ?       ?       47.564  1.0142 ?       ?      ?              ?         
1 1 1 13 20 5  o 60.515  2.1646 0.0000  0.0000  ?       ?       36.778  2.6199  ?       ?      60.515  2.1646 ?              ?         
1 1 1 13 20 6  f 21.294  1.9787 4.1698  0.6815  3.9197  0.7551  5.2674  1.5820  19.765  1.9104 22.823  3.4658 -3.058622      3.957382  
1 1 1 13 20 7  o 63.691  1.2312 39.582  1.3871  38.380  1.6086  43.066  2.7394  61.900  1.2993 65.482  2.0917 -3.582222      2.462447  
1 1 1 13 20 8  o 96.148  1.2493 91.629  1.9292  90.871  2.1556  94.679  4.3237  95.259  1.1315 97.037  2.2278 -1.778107      2.498694  
1 1 1 13 20 9  o 48.484  1.2327 23.294  0.8764  23.155  0.9550  24.031  2.2059  48.092  0.9929 48.875  2.2567 -0.7833862     2.465477  
1 1 1 13 20 10 o 73.101  0.9090 54.877  1.2149  57.010  1.4647  50.175  2.1748  75.465  0.9705 70.738  1.5372 4.726189       1.817936  
1 1 1 13 20 11 o 37.638  1.2713 14.233  0.9555  13.334  1.3523  15.130  1.3504  36.445  1.8553 38.832  1.7388 -2.387093      2.542687  
1 1 1 13 20 12 o 37.945  1.0487 14.551  0.7374  14.745  0.8921  14.134  1.3100  38.366  1.1626 37.523  1.7456 0.8429489      2.097330  
1 1 1 13 20 13 o 51.366  0.9419 26.531  0.8870  26.649  1.0616  26.257  1.6141  51.583  1.0290 51.149  1.5779 0.4341736      1.883764  
1 1 1 13 20 14 o 6.1207  1.8426 0.1367  0.3236  0.3023  0.3407  -1.3878 1.0338  6.0398  2.1873 6.2016  2.9659 -0.1618080     3.685249  
1 1 1 13 20 15 o 39.810  0.6444 15.924  0.5089  16.332  0.6829  15.414  0.7632  40.390  0.8454 39.230  0.9727 1.159695       1.288729  
1 1 1 13 20 16 o 18.761  1.1172 3.5317  0.4131  3.5122  0.5392  3.5592  0.6426  18.706  1.4413 18.816  1.7075 -0.1106129     2.234488  
1 1 1 13 20 17 o 48.005  0.6660 22.963  0.6280  22.455  0.8106  23.725  0.9933  47.352  0.8559 48.658  1.0207 -1.305428      1.332087  
1 1 1 13 20 18 o 39.998  0.7271 16.115  0.5739  16.569  0.7586  15.506  0.8776  40.669  0.9326 39.327  1.1157 1.341839       1.454177  
1 1 1 13 20 19 o 42.993  0.7255 18.644  0.6129  19.185  0.8023  17.886  0.9499  43.757  0.9167 42.229  1.1247 1.527779       1.450954  
1 1 1 13 20 20 o 30.517  0.8902 9.2966  0.5357  9.0175  0.6965  9.7006  0.8381  29.970  1.1621 31.063  1.3490 -1.093224      1.780477  
1 1 1 13 20 21 f 7.8722  2.1442 0.4163  0.4689  0.3052  0.6043  0.5845  0.7434  7.1815  2.8421 8.5630  3.2114 -1.381531      4.288388  
1 1 1 13 20 22 o 26.276  1.0342 7.0968  0.5299  7.7108  0.6963  6.2518  0.8168  27.681  1.2577 24.871  1.6422 2.810654       2.068442  
1 1 1 13 20 23 o 28.414  0.9606 8.0322  0.5378  7.5523  0.6946  8.7506  0.8499  27.383  1.2683 29.444  1.4431 -2.061480      1.921255  
1 1 1 13 20 24 o 36.582  0.8362 13.470  0.6018  13.413  0.7830  13.552  0.9408  36.512  1.0722 36.652  1.2834 -0.1401863     1.672318  
1 1 1 13 20 25 o 15.679  2.1140 2.6719  0.6306  2.7291  0.8064  2.5818  1.0119  16.167  2.4940 15.190  3.4141 0.9770660      4.228019  
1 1 1 13 20 26 o 30.608  1.2268 9.6991  0.7193  9.9795  0.9048  9.2174  1.1857  31.327  1.4441 29.889  1.9836 1.438881       2.453574  
1 1 1 13 20 27 o 11.734  2.2486 1.5580  0.5415  1.4686  0.7832  1.6399  0.7495  11.401  3.2662 12.068  3.0915 -0.6676073     4.497287  
1 1 1 13 20 28 o 7.3796  2.1157 0.3293  0.4889  0.4578  0.6451  0.1559  0.7494  7.6063  2.9554 7.1529  3.0283 0.4533801      4.231435  
1 1 1 13 20 29 o 9.0595  2.2280 0.8782  0.4908  0.8236  0.6452  0.9532  0.7561  8.7645  3.0259 9.3544  3.2711 -0.5899744     4.456008  
1 1 1 13 20 30 o 16.773  1.7200 3.2618  0.5253  4.0804  0.7040  2.2334  0.7891  19.712  1.7856 13.835  2.9402 5.877145       3.439916  
1 1 1 13 20 31 o 7.8983  2.2149 0.5293  0.5240  0.3337  0.7124  0.7598  0.7733  7.2329  3.0009 8.5638  3.2584 -1.330867      4.429749  
1 1 1 13 20 32 o 16.390  2.0040 3.0966  0.6126  3.0184  0.7632  3.2381  1.0269  16.547  2.3063 16.232  3.2779 0.3143883      4.007955  
1 1 1 13 20 33 o 8.5391  2.3556 0.8217  0.5858  0.6558  0.8490  0.9724  0.8092  8.1272  3.3109 8.9511  3.3518 -0.8238363     4.711294  
1 1 1 13 20 34 o 8.6262  2.1320 0.7934  0.5051  1.5105  0.7325  0.1434  0.6974  10.763  3.1835 6.4897  2.8368 4.272963       4.264054  
1 1 1 13 20 35 o 7.0418  2.1157 0.3679  0.5368  0.6972  0.7333  -0.0126 0.7881  7.7743  3.1125 6.3093  2.8666 1.465048       4.231416  
1 1 1 13 20 36 o 8.4160  2.3108 0.9246  0.5902  0.3868  0.8287  1.4783  0.8409  7.0051  3.0769 9.8270  3.4484 -2.821887      4.621593  
1 1 1 13 21 0  o 31.263  1.1390 9.8194  0.7101  9.8194  0.7101  9.8194  0.7101  31.263  1.1390 31.263  1.1390 0.000000       0.000000  
1 1 1 13 21 1  o 26.064  0.8019 6.9156  0.4111  7.8254  0.5599  5.8511  0.6056  27.959  1.0013 24.169  1.2528 3.790094       1.603786  
1 1 1 13 21 2  o 10.459  1.5116 1.0669  0.2853  1.3396  0.5281  0.9545  0.3391  11.323  2.4043 9.5948  1.8328 1.728561       3.023219  
1 1 1 13 21 3  o 46.592  0.9406 21.727  0.7486  21.705  0.8585  21.797  1.5290  46.567  0.9218 46.617  1.6400 -0.5070877E-01 1.881280  
1 1 1 13 21 4  o 69.043  0.9188 46.610  1.1689  44.903  1.3910  50.712  2.1564  66.968  1.0385 71.118  1.5160 -4.150467      1.837650  
1 1 1 13 21 5  o 32.918  1.1895 10.587  0.7283  10.129  0.8723  11.642  1.3233  31.791  1.3720 34.045  1.9435 -2.254509      2.378950  
1 1 1 13 21 6  o 95.900  0.9342 91.519  1.6081  90.724  1.8907  93.598  3.0578  95.194  0.9931 96.605  1.5826 -1.410622      1.868413  
1 1 1 13 21 7  o 27.888  1.2558 7.8012  0.6124  7.7972  0.7108  7.8126  1.2068  27.898  1.2739 27.877  2.1645 0.2077484E-01  2.511528  
1 1 1 13 21 8  o 15.254  2.1622 2.1508  0.5794  1.8057  0.6717  3.1528  1.1448  13.156  2.6460 17.352  3.4204 -4.196395      4.324423  
1 1 1 13 21 9  o 72.377  0.9524 52.610  1.3346  52.946  1.6906  52.053  2.1741  72.705  1.1626 72.050  1.5087 0.6555862      1.904734  
1 1 1 13 21 10 o 9.3063  2.4849 0.5572  0.6804  1.1027  0.8680  -0.3118 1.0956  10.646  3.5124 7.9663  3.5160 2.679875       4.969862  
1 1 1 13 21 11 o 46.708  1.1918 21.897  1.1122  20.565  1.5539  23.295  1.5926  45.249  1.7171 48.167  1.6532 -2.917542      2.383547  
1 1 1 13 21 12 o 59.438  0.9179 35.049  0.9900  34.547  1.1709  36.308  1.8544  58.732  0.9968 60.145  1.5416 -1.413486      1.835799  
1 1 1 13 21 13 o 49.824  0.5641 24.725  0.5532  24.168  0.7174  25.542  0.8691  49.140  0.7299 50.508  0.8604 -1.368458      1.128270  
1 1 1 13 21 14 o 6.7861  1.8111 0.2979  0.3351  0.1532  0.4326  0.5150  0.5298  5.8892  2.3771 7.6830  2.7330 -1.793860      3.622137  
1 1 1 13 21 15 o 17.126  1.1893 3.0569  0.3913  3.4816  0.5119  2.4603  0.6067  18.624  1.3743 15.627  1.9413 2.997051       2.378521  
1 1 1 13 21 16 o 34.352  0.7328 11.910  0.4961  12.368  0.6555  11.297  0.7589  35.136  0.9328 33.568  1.1305 1.568523       1.465642  
1 1 1 13 21 17 o 23.679  0.9880 5.7378  0.4551  6.1791  0.5933  5.1072  0.7092  24.819  1.1953 22.538  1.5734 2.280884       1.975974  
1 1 1 13 21 18 f 24.065  1.0076 5.9590  0.4711  6.5512  0.6177  5.1359  0.7283  25.546  1.2090 22.585  1.6123 2.960888       2.015225  
1 1 1 13 21 19 o 14.355  1.7396 2.0919  0.4717  1.2846  0.6225  3.1807  0.7229  10.990  2.8186 17.720  2.0397 -6.729815      3.479227  
1 1 1 13 21 20 o 44.237  0.7353 19.705  0.6371  19.950  0.8246  19.344  1.0036  44.596  0.9246 43.878  1.1436 0.7182846      1.470601  
1 1 1 13 21 21 o 19.923  1.2549 4.0015  0.4923  3.9132  0.6392  4.1303  0.7719  19.675  1.6243 20.171  1.9133 -0.4962711     2.509826  
1 1 1 13 21 22 o 5.9850  1.8863 -0.3542 0.4613  -0.6647 0.6006  0.0923  0.7203  4.9129  2.3170 7.0571  2.9773 -2.144199      3.772693  
1 1 1 13 21 23 o 27.313  1.0030 7.5757  0.5392  7.7314  0.7068  7.3592  0.8338  27.679  1.2768 26.947  1.5471 0.7316837      2.005924  
1 1 1 13 21 24 o 16.614  1.4948 2.8352  0.4906  2.7536  0.6417  2.9500  0.7612  16.365  1.9606 16.864  2.2569 -0.4988861     2.989605  
1 1 1 13 21 25 o 7.5880  2.2899 0.1308  0.6047  0.1863  0.7773  0.0458  0.9626  7.3977  3.1056 7.7782  3.3659 -0.3805242     4.579724  
1 1 1 13 21 26 o 10.310  2.4960 1.1207  0.6078  1.0287  0.7746  1.2683  0.9803  9.8169  3.3180 10.803  3.7298 -0.9859076     4.992054  
1 1 1 13 21 27 o 11.329  2.1533 1.4061  0.5399  2.2243  0.7823  0.6619  0.7461  14.134  2.8675 8.5246  3.2132 5.609028       4.306609  
1 1 1 13 21 28 o 7.3946  2.0931 0.3804  0.4791  0.5873  0.6326  0.1021  0.7337  7.9091  2.9630 6.8801  2.9572 1.028997       4.186274  
1 1 1 13 21 29 o 8.2217  2.1927 0.6124  0.4969  0.3385  0.6528  0.9895  0.7661  7.0998  2.8995 9.3436  3.2902 -2.243859      4.385495  
1 1 1 13 21 30 o 14.133  1.9226 2.3075  0.5213  2.4658  0.6826  2.0859  0.8076  15.068  2.2650 13.198  3.1074 1.870172       3.845251  
1 1 1 13 21 31 o 7.5428  2.2104 0.4197  0.5485  0.6213  0.6681  0.0030  0.9606  7.8641  3.0180 7.2216  3.2304 0.6425595      4.420834  
1 1 1 13 21 32 o 12.896  2.3340 2.2590  0.6166  2.6090  0.7735  1.6488  1.0213  14.847  2.7052 10.946  3.8043 3.901588       4.668006  
1 1 1 13 21 33 o 7.9348  2.2272 0.6473  0.5197  0.5008  0.6721  0.8652  0.8197  7.3152  2.9585 8.5545  3.3299 -1.239363      4.454329  
1 1 1 13 21 34 o 7.0358  2.1295 0.3104  0.5186  0.0638  0.6513  0.7373  0.8571  6.0374  2.6818 8.0342  3.3086 -1.996833      4.258986  
1 1 1 13 21 35 o 7.5466  2.2515 0.6175  0.5689  0.6715  0.6973  0.5099  0.9837  7.5433  3.0289 7.5499  3.3320 -0.6646633E-02 4.502940  
1 1 1 13 22 0  o 64.313  0.8058 41.396  1.0361  41.396  1.0361  41.396  1.0361  64.313  0.8058 64.313  0.8058 0.000000       0.000000  
1 1 1 13 22 1  o 40.900  0.5766 16.729  0.4699  16.864  0.6971  16.617  0.6360  41.049  0.8491 40.751  0.7804 0.2987747      1.153251  
1 1 1 13 22 2  o 62.812  0.5940 39.355  0.7284  40.076  1.1694  38.898  0.9311  63.275  0.9241 62.349  0.7467 0.9266853      1.188029  
1 1 1 13 22 3  o 51.102  0.5503 26.349  0.5519  24.936  0.8555  27.355  0.7223  49.916  0.8569 52.288  0.6906 -2.372662      1.100590  
1 1 1 13 22 4  o 59.731  0.9479 35.724  1.0675  35.668  1.3069  35.836  1.8504  59.681  1.0949 59.780  1.5476 -0.9888840E-01 1.895768  
1 1 1 13 22 5  o 78.877  0.8915 62.599  1.2554  62.923  1.4760  61.750  2.3866  79.282  0.9309 78.471  1.5207 0.8119278      1.782979  
1 1 1 13 22 6  o 78.053  0.9051 60.079  1.2473  59.012  1.4489  63.132  2.4509  76.774  0.9436 79.332  1.5447 -2.557564      1.810123  
1 1 1 13 22 7  o 14.575  2.1776 1.6886  0.5812  1.0632  0.6677  3.6457  1.1810  10.187  3.0447 18.964  3.1139 -8.777089      4.355128  
1 1 1 13 22 8  o 128.217 1.0841 165.656 2.5838  166.838 3.1291  163.124 4.5804  129.023 1.2126 127.411 1.7975 1.611855       2.168272  
1 1 1 13 22 9  o 66.126  0.9133 44.116  1.0851  44.474  1.2820  43.209  2.0377  66.641  0.9619 65.611  1.5528 1.030159       1.826611  
1 1 1 13 22 10 o 26.602  1.6654 7.1450  0.8836  6.4794  1.2406  7.8304  1.2588  25.334  2.4484 27.870  2.2583 -2.535870      3.330877  
1 1 1 13 22 11 o 18.138  1.9823 3.1811  0.6975  2.7464  0.8671  3.9783  1.1743  16.476  2.6313 19.799  2.9654 -3.322981      3.964522  
1 1 1 13 22 12 o 14.967  1.5480 2.4470  0.3865  1.9860  0.7322  2.6251  0.4551  13.762  2.7578 16.173  1.4070 -2.411500      3.095973  
1 1 1 13 22 13 o 63.979  0.6133 41.192  0.7733  42.231  1.0183  39.775  1.1888  64.946  0.7839 63.012  0.9433 1.933926       1.226529  
1 1 1 13 22 14 o 37.824  0.6618 14.431  0.4890  14.815  0.6322  13.857  0.7716  38.464  0.8218 37.185  1.0376 1.279430       1.323612  
1 1 1 13 22 15 f 27.206  0.8270 7.3676  0.4397  7.1700  0.5615  7.6813  0.7073  26.745  1.0496 27.667  1.2782 -0.9215908     1.653916  
1 1 1 13 22 16 o 13.416  1.6190 1.8936  0.4072  2.0148  0.5198  1.7010  0.6552  14.134  1.8389 12.697  2.6651 1.437504       3.237916  
1 1 1 13 22 17 o 21.524  1.0489 4.6825  0.4410  4.7563  0.5682  4.5707  0.6992  21.754  1.3060 21.294  1.6417 0.4597015      2.097852  
1 1 1 13 22 18 o 23.789  0.9840 5.5494  0.4600  4.9529  0.5878  6.4923  0.7391  22.189  1.3246 25.389  1.4555 -3.199781      1.967943  
1 1 1 13 22 19 o 23.348  1.0445 5.3586  0.4801  4.7502  0.6161  6.2993  0.7661  21.711  1.4189 24.985  1.5331 -3.274651      2.088923  
1 1 1 13 22 20 o 10.239  2.1241 1.1050  0.4563  1.0853  0.5866  1.1351  0.7260  10.091  2.8062 10.388  3.1894 -0.2965088     4.248149  
1 1 1 13 22 21 o 7.0742  2.0251 0.1010  0.4522  -0.2216 0.5775  0.6125  0.7271  5.6072  2.5066 8.5413  3.1813 -2.934182      4.050164  
1 1 1 13 22 22 o 14.455  1.7712 2.3500  0.4713  2.8367  0.6121  1.6414  0.7386  16.672  1.8358 12.239  3.0295 4.432509       3.542371  
1 1 1 13 22 23 o 8.6370  2.1556 0.7016  0.4578  0.5721  0.5904  0.8968  0.7250  7.9121  2.8780 9.3620  3.2099 -1.449920      4.311182  
1 1 1 13 22 24 o 31.343  0.9216 10.111  0.5680  11.093  0.7629  8.8891  0.8509  33.125  1.1515 29.562  1.4391 3.562777       1.843121  
1 1 1 13 22 25 o 7.7443  2.3140 0.2195  0.6018  0.2639  0.7586  0.1442  0.9882  7.4814  3.0999 8.0073  3.4365 -0.5258865     4.628066  
1 1 1 13 22 26 o 7.5979  2.3472 -0.1937 0.7208  -1.0194 1.0597  0.5171  0.9832  6.4554  3.0576 8.7405  3.5622 -2.285112      4.694499  
1 1 1 13 22 27 f 15.143  1.8856 2.5248  0.5577  2.8040  0.8120  2.2755  0.7673  16.094  2.5229 14.192  2.8030 1.901805       3.771168  
1 1 1 13 22 28 o 18.364  1.4243 3.5053  0.5167  3.0577  0.6702  4.1612  0.8113  16.974  1.9743 19.755  2.0534 -2.780863      2.848585  
1 1 1 13 22 29 o 14.063  1.8981 2.3315  0.5050  2.6794  0.6586  1.8353  0.7866  15.804  2.0835 12.321  3.1734 3.482900       3.796275  
1 1 1 13 22 30 o 10.261  2.1811 1.3184  0.5813  2.0572  0.7408  0.1350  0.9377  13.128  2.8992 7.3933  3.2593 5.734594       4.362169  
1 1 1 13 22 31 o 8.0084  2.2823 0.5977  0.5860  0.9061  0.7432  0.0910  0.9526  8.7701  3.2253 7.2467  3.2300 1.523478       4.564537  
1 1 1 13 22 32 o 15.543  1.8979 2.8312  0.5719  2.3650  0.7610  3.4360  0.8668  13.881  2.8393 17.205  2.5192 -3.323773      3.795799  
1 1 1 13 22 33 o 5.7260  1.8830 -0.2589 0.5102  -0.2364 0.6527  -0.2941 0.8182  5.4744  2.5301 5.9777  2.7895 -0.5033393     3.765992  
1 1 1 13 22 34 o 6.4075  2.0782 -0.0544 0.5735  -0.2485 0.7112  0.3061  0.9696  5.6052  2.6099 7.2097  3.2348 -1.604490      4.156403  
1 1 1 13 23 0  o 12.978  2.1383 1.7983  0.5160  1.7983  0.5160  1.7983  0.5160  12.978  2.1383 12.978  2.1383 0.000000       0.000000  
1 1 1 13 23 1  o 19.299  0.9804 3.6865  0.3759  4.2590  0.5701  3.2461  0.5000  20.608  1.3832 17.991  1.3897 2.616825       1.960748  
1 1 1 13 23 2  o 64.289  0.5840 41.365  0.7479  41.465  1.1084  41.282  1.0133  64.357  0.8612 64.221  0.7889 0.1361847      1.167902  
1 1 1 13 23 3  o 17.499  1.0247 2.9531  0.3453  3.5066  0.5909  2.6661  0.4254  18.690  1.5807 16.307  1.3045 2.383200       2.049489  
1 1 1 13 23 4  o 15.912  1.1381 2.4590  0.3339  2.7551  0.6191  2.3376  0.3964  16.554  1.8698 15.270  1.2981 1.284332       2.276297  
1 1 1 13 23 5  o 84.443  0.6397 71.474  1.0751  70.601  1.5970  72.197  1.4539  83.965  0.9510 84.921  0.8560 -0.9551849     1.279497  
1 1 1 13 23 6  o 55.912  0.6779 31.150  0.7544  29.816  1.0099  32.835  1.1348  54.567  0.9253 57.258  0.9910 -2.690544      1.355844  
1 1 1 13 23 7  f 46.743  0.9916 22.040  0.8018  22.162  0.9268  21.677  1.5989  47.039  0.9851 46.446  1.7213 0.5934639      1.983241  
1 1 1 13 23 8  o 31.994  1.2248 10.509  0.6802  10.744  0.7912  9.8431  1.3319  32.736  1.2084 31.253  2.1308 1.483925       2.449605  
1 1 1 13 23 9  o 28.214  1.3956 8.0390  0.7620  8.1071  0.9653  7.9265  1.2412  28.399  1.6995 28.029  2.2142 0.3692493      2.791234  
1 1 1 13 23 10 o 14.783  2.0006 2.1098  0.3950  2.4819  1.1262  2.0576  0.4217  15.252  3.7201 14.314  1.4732 0.9374037      4.001197  
1 1 1 13 23 11 o 29.096  0.6524 8.5583  0.3751  9.0968  0.5033  7.8852  0.5626  30.140  0.8349 28.052  1.0028 2.087646       1.304837  
1 1 1 13 23 12 o 28.547  0.7189 8.2610  0.4034  8.7704  0.5340  7.5839  0.6158  29.590  0.9024 27.503  1.1194 2.086721       1.437863  
1 1 1 13 23 13 o 40.202  0.6437 16.247  0.5092  16.514  0.6660  15.872  0.7898  40.607  0.8201 39.797  0.9923 0.8104668      1.287319  
1 1 1 13 23 14 o 52.747  0.6321 28.026  0.6545  28.683  0.8532  27.086  1.0201  53.513  0.7972 51.981  0.9813 1.532341       1.264272  
1 1 1 13 23 15 o 21.063  1.2648 4.6328  0.5143  3.5877  0.7727  5.4642  0.6892  18.825  2.0522 23.301  1.4789 -4.475739      2.529580  
1 1 1 13 23 16 o 18.618  1.1849 3.5477  0.4273  3.7158  0.5483  3.2875  0.6821  19.212  1.4269 18.025  1.8920 1.186817       2.369765  
1 1 1 13 23 17 o 8.0517  2.0515 0.5335  0.4167  0.3867  0.5331  0.7640  0.6681  7.1585  2.7108 8.9449  3.0799 -1.786377      4.102930  
1 1 1 13 23 18 o 10.186  2.0517 1.0728  0.4308  0.9434  0.5521  1.2742  0.6888  9.4614  2.7527 10.911  3.0430 -1.449937      4.103318  
1 1 1 13 23 19 o 37.831  0.8565 14.582  0.6137  14.975  0.7608  13.850  1.0383  38.612  0.9851 37.050  1.4013 1.561886       1.712922  
1 1 1 13 23 20 o 33.947  0.8446 11.701  0.5600  12.057  0.7248  11.174  0.8822  34.622  1.0467 33.272  1.3258 1.350548       1.689173  
1 1 1 13 23 21 o 31.457  1.1293 9.7370  0.6145  9.4227  0.7044  10.738  1.2569  30.558  1.1526 32.355  1.9424 -1.796682      2.258600  
1 1 1 13 23 22 o 20.382  1.2339 4.2066  0.4948  4.0010  0.6382  4.5164  0.7835  19.800  1.6117 20.964  1.8688 -1.163929      2.467787  
1 1 1 13 23 23 o 14.397  1.7550 2.2823  0.4747  2.5501  0.6184  1.8982  0.7405  15.710  1.9681 13.084  2.9064 2.626282       3.510038  
1 1 1 13 23 24 o 6.6867  2.0003 0.1178  0.4615  0.2420  0.6027  -0.0582 0.7177  6.8168  2.7853 6.5566  2.8718 0.2601976      4.000665  
1 1 1 13 23 25 o 8.8582  2.3860 0.7165  0.5948  0.9374  0.7523  0.3480  0.9715  9.4038  3.2653 8.3126  3.4800 1.091173       4.772080  
1 1 1 13 23 26 o 14.486  1.9946 2.3827  0.5562  2.3590  0.8055  2.4043  0.7690  14.365  2.9053 14.606  2.7337 -0.2407084     3.989226  
1 1 1 13 23 27 o 14.752  1.8715 2.6133  0.5099  3.2584  0.6692  1.7201  0.7875  17.556  1.9059 11.949  3.2215 5.607059       3.743030  
1 1 1 13 23 28 o 8.9767  2.2297 0.9122  0.4924  0.9165  0.6420  0.9060  0.7672  8.9415  3.0207 9.0118  3.2805 -0.7027531E-01 4.459428  
1 1 1 13 23 29 o 8.2320  2.2984 0.6334  0.5309  0.5231  0.6490  0.8567  0.9232  7.5193  2.9549 8.9447  3.5213 -1.425315      4.596889  
1 1 1 13 23 30 o 19.555  1.6291 4.1108  0.6168  3.6626  0.7665  4.9345  1.0391  18.275  2.0972 20.835  2.4936 -2.560537      3.258254  
1 1 1 13 23 31 o 12.448  2.1587 1.9070  0.5304  1.5190  0.6862  2.4828  0.8359  10.892  3.0371 14.005  3.0684 -3.112704      4.317330  
1 1 1 13 23 32 o 7.5608  2.0562 0.4397  0.5350  1.2441  0.7007  -0.6845 0.8284  9.6207  3.1559 5.5008  2.6366 4.119952       4.112312  
1 1 1 13 23 33 f 8.5242  2.2677 0.9836  0.5729  1.3433  0.7072  0.2965  0.9774  9.8218  3.1685 7.2266  3.2450 2.595251       4.535318  
1 1 1 13 24 0  o 4.6114  2.8801 0.1531  0.5282  0.1531  0.5282  0.1531  0.5282  4.6114  2.8801 4.6114  2.8801 0.000000       0.000000  
1 1 1 13 24 1  o 48.693  0.5919 23.747  0.5758  23.550  0.8319  23.929  0.7979  48.497  0.8577 48.889  0.8160 -0.3920975     1.183826  
1 1 1 13 24 2  o 56.898  0.5864 32.473  0.6657  31.324  0.9644  33.519  0.9201  55.932  0.8622 57.864  0.7950 -1.932571      1.172760  
1 1 1 13 24 3  o 21.786  0.9093 4.6277  0.3857  5.3287  0.6381  4.2242  0.4841  23.045  1.3846 20.528  1.1792 2.517336       1.818673  
1 1 1 13 24 4  o 19.096  1.0283 3.7159  0.3670  3.5026  0.6365  3.8221  0.4491  18.666  1.7050 19.527  1.1500 -0.8606071     2.056526  
1 1 1 13 24 5  o 22.242  0.9082 4.9138  0.3737  5.0893  0.6767  4.8368  0.4482  22.512  1.5030 21.971  1.0200 0.5406628      1.816466  
1 1 1 13 24 6  o 27.828  0.7683 7.5604  0.3879  8.2395  0.7354  7.2986  0.4565  28.659  1.2830 26.997  0.8455 1.661503       1.536544  
1 1 1 13 24 7  o 35.064  0.6772 12.580  0.4308  11.686  0.7851  12.965  0.5153  34.139  1.1498 35.988  0.7159 -1.848743      1.354481  
1 1 1 13 24 8  f 25.289  0.8620 6.8228  0.3679  5.6469  0.7255  7.2299  0.4269  23.707  1.5301 26.871  0.7944 -3.164600      1.723989  
1 1 1 13 24 9  o 30.407  0.7633 9.2587  0.4638  9.4761  0.6728  9.0618  0.6402  30.745  1.0941 30.068  1.0647 0.6775742      1.526625  
1 1 1 13 24 10 o 40.113  0.6473 16.143  0.5184  17.160  0.7305  15.112  0.7358  41.390  0.8825 38.836  0.9473 2.553799       1.294633  
1 1 1 13 24 11 o 33.930  0.6770 11.547  0.4523  11.591  0.5904  11.485  0.7036  34.015  0.8678 33.846  1.0395 0.1699371      1.354099  
1 1 1 13 24 12 o 53.036  0.6294 27.976  0.6474  27.340  0.8166  29.052  1.0623  52.244  0.7815 53.828  0.9867 -1.584503      1.258756  
1 1 1 13 24 13 o 7.9847  1.9625 0.5830  0.3774  0.5543  0.4836  0.6277  0.6037  7.6691  2.6217 8.3003  2.9210 -0.6311927     3.924989  
1 1 1 13 24 14 o 30.343  0.7740 9.2067  0.4600  9.0629  0.5914  9.4271  0.7321  30.056  0.9838 30.630  1.1951 -0.5741997     1.547947  
1 1 1 13 24 15 o 6.4487  1.8879 0.0300  0.3966  -0.1954 0.5020  0.4039  0.6467  5.2494  2.3421 7.6480  2.9616 -2.398591      3.775802  
1 1 1 13 24 16 o 48.216  0.6715 23.400  0.6313  23.637  0.8098  23.034  1.0080  48.548  0.8340 47.884  1.0525 0.6636848      1.342904  
1 1 1 13 24 17 o 12.884  1.8572 1.6559  0.4416  1.4132  0.5366  2.1653  0.7773  11.534  2.4049 14.235  2.8308 -2.700643      3.714409  
1 1 1 13 24 18 o 37.846  0.8303 14.516  0.5888  14.696  0.7194  14.151  1.0250  38.251  0.9404 37.442  1.3688 0.8086967      1.660657  
1 1 1 13 24 19 o 8.9562  2.0852 0.8307  0.4347  0.9612  0.5536  0.6210  0.7019  9.4722  2.7566 8.4401  3.1293 1.032098       4.170323  
1 1 1 13 24 20 o 20.094  1.2345 4.2442  0.4768  4.6396  0.6148  3.6477  0.7552  21.373  1.4383 18.814  2.0069 2.558788       2.469081  
1 1 1 13 24 21 o 35.352  0.8387 12.630  0.5804  12.584  0.7473  12.699  0.9213  35.313  1.0581 35.392  1.3015 -0.7839966E-01 1.677370  
1 1 1 13 24 22 o 36.622  0.8666 13.524  0.6313  12.973  0.8431  14.227  0.9525  35.796  1.1777 37.448  1.2718 -1.652050      1.733294  
1 1 1 13 24 23 o 10.686  2.1040 1.2959  0.4659  1.4109  0.6045  1.1277  0.7313  11.272  2.7107 10.099  3.2185 1.172688       4.207931  
1 1 1 13 24 24 o 7.0809  2.0424 0.2716  0.4679  0.5041  0.6078  -0.0667 0.7331  7.6073  2.8904 6.5545  2.8865 1.052760       4.084856  
1 1 1 13 24 25 o 8.1401  2.4223 0.3865  0.6715  0.4973  0.9023  0.2488  1.0053  8.2691  3.3983 8.0111  3.4528 0.2580070      4.844598  
1 1 1 13 24 26 o 6.9330  2.1055 0.0583  0.5416  0.4744  0.7840  -0.3217 0.7491  7.8474  3.1867 6.0187  2.7527 1.828665       4.210961  
1 1 1 13 24 27 o 5.9713  1.8995 -0.1778 0.4861  0.0882  0.6314  -0.5649 0.7617  6.3095  2.7281 5.6332  2.6440 0.6762805      3.799078  
1 1 1 13 24 28 o 9.5233  2.3269 1.1073  0.5371  1.2221  0.6603  0.8827  0.9235  10.034  3.0338 9.0122  3.5290 1.022312       4.653780  
1 1 1 13 24 29 o 14.473  2.1800 2.7033  0.6036  3.0612  0.7632  2.1054  0.9864  16.532  2.3084 12.414  3.6989 4.117517       4.360062  
1 1 1 13 24 30 o 11.095  2.2024 1.6390  0.5173  1.8429  0.6610  1.3170  0.8308  12.272  2.7602 9.9170  3.4326 2.355045       4.404707  
1 1 1 13 24 31 o 9.5177  2.4437 1.2463  0.5835  1.2026  0.7143  1.3338  1.0114  9.4443  3.1863 9.5911  3.7058 -0.1468163     4.887317  
1 1 1 13 24 32 o 5.8387  1.9210 -0.3211 0.5679  0.1542  0.6989  -1.2447 0.9743  6.3219  2.7969 5.3555  2.6340 0.9663954      3.841979  
1 1 1 13 25 0  o 15.350  1.8552 2.4661  0.5557  2.4661  0.5557  2.4661  0.5557  15.350  1.8552 15.350  1.8552 0.000000       0.000000  
1 1 1 13 25 1  o 40.382  0.6349 16.302  0.5117  16.792  0.7533  15.882  0.6972  40.943  0.9200 39.821  0.8754 1.122143       1.269899  
1 1 1 13 25 2  o 37.945  0.6547 14.408  0.4927  14.540  0.7485  14.308  0.6544  38.093  0.9825 37.797  0.8657 0.2960777      1.309458  
1 1 1 13 25 3  o 20.383  1.1776 4.2497  0.4354  4.0063  0.7963  4.3535  0.5200  19.934  1.9974 20.832  1.2480 -0.8975868     2.355224  
1 1 1 13 25 4  o 87.608  0.7524 75.883  1.2475  80.142  2.1723  73.788  1.5238  89.386  1.2151 85.830  0.8877 3.556023       1.504833  
1 1 1 13 25 5  o 41.789  0.6631 17.658  0.5450  16.516  0.8356  18.503  0.7191  40.595  1.0292 42.984  0.8365 -2.389244      1.326219  
1 1 1 13 25 6  o 74.950  0.6340 56.325  0.9434  55.840  1.4201  56.708  1.2621  74.653  0.9511 75.247  0.8386 -0.5941696     1.268056  
1 1 1 13 25 7  o 23.998  0.8947 5.8871  0.3917  5.5149  0.7084  6.0511  0.4702  23.422  1.5122 24.573  0.9567 -1.151083      1.789439  
1 1 1 13 25 8  o 19.225  1.1657 3.7153  0.4471  3.8046  0.6587  3.6390  0.6089  19.435  1.6946 19.015  1.6012 0.4202862      2.331422  
1 1 1 13 25 9  o 28.303  0.8630 7.9857  0.4867  8.9276  0.7230  7.2054  0.6581  29.818  1.2124 26.787  1.2285 3.031507       1.725995  
1 1 1 13 25 10 o 23.050  0.9517 5.1935  0.4277  4.7238  0.5381  5.9994  0.7048  21.684  1.2407 24.417  1.4433 -2.732908      1.903306  
1 1 1 13 25 11 o 11.202  1.8259 1.2955  0.3939  1.1483  0.5028  1.5295  0.6337  10.410  2.4524 11.995  2.7059 -1.584915      3.651870  
1 1 1 13 25 12 o 29.287  0.8061 8.6420  0.4604  8.7329  0.5907  8.5014  0.7347  29.499  1.0013 29.075  1.2635 0.4242249      1.612173  
1 1 1 13 25 13 o 32.465  0.7596 10.554  0.4793  10.449  0.6085  10.726  0.7781  32.270  0.9428 32.661  1.1912 -0.3908958     1.519150  
1 1 1 13 25 14 o 25.927  0.8931 6.9135  0.4467  7.4074  0.5739  6.1547  0.7114  27.153  1.0568 24.701  1.4400 2.451767       1.786170  
1 1 1 13 25 15 o 13.182  1.6770 1.8933  0.4088  2.1052  0.5168  1.5389  0.6684  14.405  1.7937 11.960  2.8340 2.445016       3.353917  
1 1 1 13 25 16 o 13.371  1.6410 1.8752  0.4159  1.9099  0.5325  1.8210  0.6660  13.691  1.9447 13.051  2.6437 0.6395302      3.281945  
1 1 1 13 25 17 o 10.362  2.0177 1.1594  0.4234  1.1657  0.5363  1.1489  0.6900  10.389  2.5876 10.334  3.0965 0.5441856E-01  4.035324  
1 1 1 13 25 18 o 10.906  1.9849 1.2335  0.4322  0.9342  0.5509  1.7128  0.6972  9.3176  2.7617 12.494  2.8519 -3.176505      3.969895  
1 1 1 13 25 19 o 5.5152  1.7679 -0.5358 0.4224  -0.9446 0.5349  0.1411  0.6883  4.0934  1.9972 6.9370  2.9178 -2.843607      3.535879  
1 1 1 13 25 20 o 15.325  1.5510 2.3873  0.4652  2.1789  0.5898  2.7302  0.7565  14.504  2.0333 16.145  2.3427 -1.640817      3.102007  
1 1 1 13 25 21 o 9.0166  2.1559 0.8202  0.4553  0.6738  0.5843  1.0466  0.7264  8.2161  2.8753 9.8171  3.2131 -1.601057      4.311765  
1 1 1 13 25 22 o 7.2095  2.0446 0.3432  0.4474  0.4230  0.5802  0.2261  0.7026  7.2754  2.8077 7.1436  2.9730 0.1318698      4.089261  
1 1 1 13 25 23 o 14.298  1.7426 2.1506  0.4804  1.7873  0.6168  2.7110  0.7660  12.696  2.5186 15.899  2.4090 -3.202953      3.485175  
1 1 1 13 25 24 o 11.370  2.4778 1.5076  0.6053  1.2336  0.7643  1.9687  0.9914  10.206  3.2941 12.533  3.7023 -2.326706      4.955618  
1 1 1 13 25 25 o 13.220  2.3693 2.1642  0.7609  0.5540  1.1246  3.5237  1.0333  8.8263  3.7218 17.614  2.9331 -8.787816      4.738696  
1 1 1 13 25 26 o 10.241  2.0576 1.2485  0.5164  2.0465  0.7025  0.3102  0.7618  13.220  2.7484 7.2626  3.0629 5.956911       4.115200  
1 1 1 13 25 27 f 9.7847  2.4126 1.1691  0.5708  1.1743  0.7229  1.1604  0.9304  9.8009  3.2054 9.7684  3.6066 0.3251839E-01  4.825156  
1 1 1 13 25 28 o 13.040  2.1214 2.3833  0.6014  3.2453  0.7633  0.9722  0.9767  17.033  2.2408 9.0469  3.6028 7.985675       4.242795  
1 1 1 13 25 29 o 16.181  1.8134 3.0199  0.5691  2.5629  0.7553  3.6205  0.8658  14.615  2.6841 17.747  2.4391 -3.132319      3.626813  
1 1 1 13 25 30 o 6.2744  2.0007 -0.0733 0.5622  0.3773  0.7023  -0.8770 0.9379  6.9093  2.9287 5.6395  2.7265 1.269815       4.001347  
1 1 1 13 25 31 o 9.2885  2.3805 1.1703  0.5372  1.0279  0.6440  1.4962  0.9742  8.7453  3.0227 9.8317  3.6784 -1.086387      4.761021  
1 1 1 13 26 0  o 66.172  1.0944 43.892  1.4475  43.892  1.4475  43.892  1.4475  66.172  1.0944 66.172  1.0944 0.000000       0.000000  
1 1 1 13 26 1  o 25.687  0.8612 6.6373  0.4410  6.4383  0.6447  6.8123  0.6046  25.320  1.2732 26.054  1.1602 -0.7344532     1.722486  
1 1 1 13 26 2  o 61.363  0.7026 37.351  0.8190  39.029  1.4118  36.500  1.0054  62.366  1.1319 60.360  0.8329 2.006603       1.405274  
1 1 1 13 26 3  o 98.716  0.7156 97.749  1.4122  96.783  2.0223  98.668  1.9731  98.236  1.0293 99.197  0.9945 -0.9613495     1.431263  
1 1 1 13 26 4  o 30.532  0.7580 9.3631  0.4524  9.3005  0.7191  9.4041  0.5819  30.437  1.1813 30.627  0.9500 -0.1903191     1.515971  
1 1 1 13 26 5  o 24.802  0.8702 6.0028  0.4148  6.8057  0.7081  5.5833  0.5118  26.017  1.3608 23.588  1.0849 2.428570       1.740381  
1 1 1 13 26 6  o 52.254  0.6245 27.387  0.6418  27.283  1.0023  27.459  0.8356  52.159  0.9608 52.350  0.7981 -0.1908684     1.249050  
1 1 1 13 26 7  o 52.455  0.6788 27.476  0.7081  26.534  0.9453  28.682  1.0688  51.440  0.9188 53.469  0.9995 -2.028255      1.357655  
1 1 1 13 26 8  o 8.5074  2.0653 0.6463  0.4509  0.2163  0.6649  1.0123  0.6135  7.1759  2.9277 9.8390  2.9140 -2.663102      4.130690  
1 1 1 13 26 9  f 41.495  0.6691 17.234  0.5439  17.077  0.7005  17.474  0.8632  41.270  0.8487 41.721  1.0345 -0.4509430     1.338112  
1 1 1 13 26 10 o 25.830  0.8722 6.7554  0.4412  6.9418  0.5734  6.4849  0.6909  26.287  1.0907 25.374  1.3614 0.9125309      1.744386  
1 1 1 13 26 11 o 26.284  0.8821 7.0427  0.4497  7.3552  0.5775  6.5615  0.7168  27.056  1.0673 25.511  1.4049 1.545507       1.764287  
1 1 1 13 26 12 f 21.450  1.0448 4.7617  0.4311  5.1462  0.5535  4.1688  0.6872  22.611  1.2239 20.290  1.6936 2.320864       2.089536  
1 1 1 13 26 13 o 35.797  0.7915 12.911  0.5352  12.953  0.6573  12.826  0.9218  35.921  0.9150 35.674  1.2919 0.2461510      1.583090  
1 1 1 13 26 14 o 23.399  0.9793 5.5723  0.4430  5.7016  0.5626  5.3613  0.7185  23.791  1.1824 23.007  1.5615 0.7833900      1.958624  
1 1 1 13 26 15 o 15.195  1.4118 2.2578  0.4168  1.9346  0.5193  2.8427  0.6986  13.757  1.8875 16.633  2.1001 -2.875887      2.823647  
1 1 1 13 26 16 o 19.425  1.1652 3.8510  0.4404  3.8581  0.5621  3.8397  0.7088  19.493  1.4417 19.357  1.8309 0.1358147      2.330359  
1 1 1 13 26 17 o 17.655  1.2789 3.2162  0.4381  3.2766  0.5592  3.1203  0.7048  17.928  1.5596 17.382  2.0274 0.5466061      2.557836  
1 1 1 13 26 18 o 9.0380  2.1130 0.8388  0.4334  0.7663  0.5478  0.9600  0.7087  8.5527  2.7903 9.5232  3.1738 -0.9705143     4.225975  
1 1 1 13 26 19 f 15.815  1.4804 2.6196  0.4566  2.6884  0.5895  2.5165  0.7218  16.150  1.8251 15.480  2.3314 0.6699781      2.960819  
1 1 1 13 26 20 o 26.800  0.9818 7.4451  0.5119  7.9635  0.6664  6.6990  0.7994  28.025  1.1889 25.576  1.5629 2.448874       1.963670  
1 1 1 13 26 21 o 5.7610  1.7948 -0.2825 0.4466  0.2672  0.5759  -1.1123 0.7075  6.7323  2.7321 4.7896  2.3283 1.942757       3.589617  
1 1 1 13 26 22 o 7.4040  2.0768 0.4162  0.4547  0.3115  0.5972  0.5606  0.7012  6.8727  2.7851 7.9354  3.0816 -1.062652      4.153696  
1 1 1 13 26 23 o 5.9566  1.8736 -0.1257 0.4588  0.1410  0.5957  -0.5147 0.7195  6.3475  2.6942 5.5657  2.6044 0.7817955      3.747217  
1 1 1 13 26 24 o 11.381  2.5016 1.5274  0.6112  1.2517  0.7628  2.0222  1.0216  10.206  3.2905 12.556  3.7691 -2.350533      5.003297  
1 1 1 13 26 25 o 6.3459  2.1745 -0.9875 0.6886  -1.1269 0.7907  -0.5501 1.4009  5.0353  2.4516 7.6565  3.5921 -2.621123      4.349026  
1 1 1 13 26 26 o 9.9223  2.4221 1.1655  0.5692  0.9412  0.7142  1.5560  0.9422  8.9434  3.1741 10.901  3.6594 -1.957831      4.844129  
1 1 1 13 26 27 o 21.954  1.4652 5.2289  0.6212  4.9236  0.7754  5.7762  1.0382  21.323  1.8181 22.585  2.2983 -1.261768      2.930479  
1 1 1 13 26 28 o 6.8703  2.1479 0.1534  0.5609  0.1119  0.7014  0.2272  0.9343  6.4303  2.8276 7.3104  3.2341 -0.8801289     4.295880  
1 1 1 13 26 29 o 13.994  2.2201 2.4575  0.5892  2.0188  0.7320  3.2650  0.9931  12.438  2.9776 15.551  3.2938 -3.112948      4.440207  
1 1 1 13 26 30 o 8.0328  2.2450 0.7988  0.5167  0.6902  0.6473  0.9897  0.8579  7.5624  2.9558 8.5032  3.3797 -0.9408526     4.489902  
1 1 1 13 27 0  o 82.658  0.9400 68.456  1.5535  68.456  1.5535  68.456  1.5535  82.658  0.9400 82.658  0.9400 0.000000       0.000000  
1 1 1 13 27 1  o 32.240  0.7478 10.402  0.4814  11.052  0.7057  9.8372  0.6583  33.178  1.0635 31.303  1.0515 1.874907       1.495584  
1 1 1 13 27 2  o 32.550  0.7324 10.629  0.4739  10.697  0.7118  10.575  0.6350  32.636  1.0905 32.464  0.9780 0.1725540      1.464876  
1 1 1 13 27 3  f 37.372  0.6835 14.066  0.5066  13.584  0.7602  14.450  0.6795  36.786  1.0332 37.958  0.8951 -1.172203      1.367033  
1 1 1 13 27 4  o 27.287  0.8396 7.7084  0.4411  6.5170  0.6934  8.5181  0.5716  25.440  1.3627 29.133  0.9810 -3.693052      1.679112  
1 1 1 13 27 5  o 42.559  1.0085 18.810  0.7434  19.412  0.8662  17.127  1.4483  43.977  0.9848 41.140  1.7602 2.837566       2.016934  
1 1 1 13 27 6  o 5.2114  1.6955 -0.4131 0.4015  -0.4402 0.5252  -0.3749 0.6226  4.8650  2.2566 5.5578  2.5312 -0.6927724     3.391001  
1 1 1 13 27 7  o 17.118  1.4482 2.9661  0.4934  3.1298  0.7423  2.8366  0.6603  17.528  2.1176 16.707  1.9760 0.8214130      2.896339  
1 1 1 13 27 8  o 12.930  1.6535 1.7292  0.4123  1.6821  0.5373  1.7965  0.6429  12.849  2.0911 13.011  2.5619 -0.1622086     3.306983  
1 1 1 13 27 9  o 17.962  1.1913 3.2351  0.4183  3.1202  0.5332  3.4189  0.6743  17.573  1.5172 18.352  1.8372 -0.7782116     2.382666  
1 1 1 13 27 10 o 8.6967  1.7455 0.7561  0.3920  1.3916  0.5095  -0.1659 0.6137  11.461  2.3036 5.9320  2.6231 5.529293       3.490966  
1 1 1 13 27 11 o 18.353  1.1720 3.3181  0.4204  2.9864  0.5309  3.8759  0.6884  17.175  1.5455 19.530  1.7624 -2.355457      2.344050  
1 1 1 13 27 12 o 28.171  0.8512 8.1389  0.4644  8.6144  0.5979  7.4153  0.7376  29.260  1.0216 27.082  1.3617 2.177399       1.702382  
1 1 1 13 27 13 o 20.284  1.1061 4.2810  0.4318  4.6044  0.5541  3.7810  0.6889  21.335  1.2986 19.234  1.7909 2.100584       2.212146  
1 1 1 13 27 14 f 17.500  1.2656 3.1764  0.4276  3.2996  0.5449  2.9791  0.6896  18.007  1.5131 16.993  2.0291 1.013891       2.531155  
1 1 1 13 27 15 o 8.8335  2.0454 0.7651  0.4090  0.5855  0.5160  1.0689  0.6710  7.7520  2.7030 9.9151  3.0705 -2.163168      4.090792  
1 1 1 13 27 16 o 18.954  1.2107 3.6688  0.4456  3.6233  0.5649  3.7436  0.7249  18.854  1.4981 19.054  1.9023 -0.2002659     2.421379  
1 1 1 13 27 17 o 27.487  0.9395 7.6719  0.5004  7.6513  0.6334  7.7062  0.8160  27.493  1.1520 27.482  1.4845 0.1115799E-01  1.879090  
1 1 1 13 27 18 o 21.515  1.1391 4.7376  0.4785  4.7046  0.6131  4.7889  0.7654  21.477  1.4274 21.553  1.7756 -0.7651138E-01 2.278209  
1 1 1 13 27 19 o 16.298  1.5530 2.9496  0.4644  3.3680  0.5994  2.3212  0.7346  18.082  1.6574 14.515  2.6268 3.566894       3.105999  
1 1 1 13 27 20 f 10.888  2.0545 1.3032  0.4501  1.0396  0.5731  1.7278  0.7273  9.5686  2.8112 12.208  2.9969 -2.639085      4.109072  
1 1 1 13 27 21 o 11.835  2.0176 1.6396  0.4651  1.6849  0.5972  1.5696  0.7416  12.206  2.5314 11.463  3.1423 0.7422352      4.035132  
1 1 1 13 27 22 o 6.5521  1.9758 0.0578  0.4577  -0.2115 0.5961  0.4447  0.7145  5.5247  2.5046 7.5794  3.0566 -2.054650      3.951671  
1 1 1 13 27 23 o 11.099  2.1576 1.5986  0.6209  2.5385  0.7827  0.0035  1.0196  14.775  2.7514 7.4235  3.3243 7.351260       4.315245  
1 1 1 13 27 24 o 11.390  3.2871 1.7815  1.1785  2.0477  1.7769  1.5724  1.5746  11.814  4.7975 10.966  4.4949 0.8483791      6.574179  
1 1 1 13 27 25 o 19.312  1.7996 4.3976  0.6458  5.3009  0.8752  3.3181  0.9567  22.097  1.9804 16.528  3.0053 5.569046       3.599111  
1 1 1 13 27 26 o 5.7659  1.9037 -0.3792 0.5422  -0.4271 0.7561  -0.3285 0.7780  5.6481  2.6479 5.8837  2.7357 -0.2356186     3.807313  
1 1 1 13 27 27 o 8.1293  2.2913 0.6614  0.5481  0.3839  0.6892  1.1391  0.9043  6.9906  2.9290 9.2680  3.5244 -2.277405      4.582645  
1 1 1 13 27 28 f 6.9375  2.1346 0.1211  0.5222  -0.2464 0.6285  0.9410  0.9387  5.3347  2.4721 8.5404  3.4806 -3.205717      4.269190  
1 1 1 13 27 29 o 6.6115  2.0564 0.2319  0.5135  0.0378  0.6554  0.5407  0.8266  5.8843  2.6490 7.3387  3.1461 -1.454436      4.112770  
1 1 1 13 28 0  o 27.129  1.1864 7.4246  0.6411  7.4246  0.6411  7.4246  0.6411  27.129  1.1864 27.129  1.1864 0.000000       0.000000  
1 1 1 13 28 1  o 31.475  0.7562 9.9549  0.4757  10.008  0.6864  9.9060  0.6599  31.552  1.0877 31.397  1.0508 0.1554604      1.512424  
1 1 1 13 28 2  o 9.1465  1.8671 0.8653  0.3916  0.3647  0.5704  1.3116  0.5386  7.2040  2.7831 11.089  2.4897 -3.885029      3.734160  
1 1 1 13 28 3  o 34.929  0.7081 12.260  0.4915  12.218  0.7371  12.293  0.6596  34.867  1.0570 34.991  0.9425 -0.1242828     1.416143  
1 1 1 13 28 4  o 5.4469  1.6986 -0.3350 0.3755  0.1961  0.5818  -0.7144 0.4917  6.7151  2.7390 4.1787  2.0097 2.536424       3.397207  
1 1 1 13 28 5  o 12.779  1.6840 1.6132  0.4123  1.0101  0.5278  2.5580  0.6606  9.7272  2.6440 15.831  2.0863 -6.104124      3.367953  
1 1 1 13 28 6  o 21.621  1.1999 4.7391  0.5155  4.7607  0.7745  4.7218  0.6908  21.648  1.7889 21.593  1.5996 0.5489922E-01  2.399702  
1 1 1 13 28 7  o 54.308  0.6947 29.540  0.7484  28.865  0.9915  30.434  1.1408  53.606  0.9248 55.011  1.0369 -1.405151      1.389385  
1 1 1 13 28 8  o 30.048  0.8227 9.0665  0.4833  8.9470  0.6194  9.2526  0.7728  29.819  1.0386 30.276  1.2763 -0.4572563     1.645470  
1 1 1 13 28 9  o 30.601  0.8095 9.5285  0.4832  9.8633  0.6248  9.0301  0.7623  31.306  0.9979 29.895  1.2749 1.411087       1.618985  
1 1 1 13 28 10 o 21.892  1.0100 4.7093  0.4337  4.1176  0.5514  5.6694  0.7024  20.158  1.3677 23.626  1.4866 -3.467386      2.020053  
1 1 1 13 28 11 o 5.9991  1.8307 0.0000  0.3921  0.0208  0.5002  -0.0331 0.6315  5.7364  2.4529 6.2617  2.7182 -0.5252953     3.661314  
1 1 1 13 28 12 o 13.987  1.5136 1.9845  0.4130  1.8406  0.5217  2.2263  0.6762  13.364  1.9517 14.611  2.3140 -1.246201      3.027209  
1 1 1 13 28 13 o 31.745  0.8157 10.256  0.5031  10.484  0.6438  9.8992  0.8063  32.244  0.9983 31.246  1.2902 0.9980717      1.631338  
1 1 1 13 28 14 o 17.632  1.3021 3.3035  0.4363  3.5954  0.5544  2.8286  0.7073  18.780  1.4762 16.483  2.1454 2.296326       2.604166  
1 1 1 13 28 15 o 38.713  0.7599 15.320  0.5735  15.989  0.7426  14.331  0.9026  39.824  0.9323 37.602  1.2002 2.222286       1.519797  
1 1 1 13 28 16 o 8.3521  2.0792 0.7072  0.4301  0.8129  0.5397  0.5231  0.7121  8.6930  2.7642 8.0112  3.1067 0.6817951      4.158433  
1 1 1 13 28 17 o 10.933  1.9840 1.3980  0.4397  1.6287  0.5610  1.0302  0.7083  12.206  2.3829 9.6601  3.1728 2.545886       3.967961  
1 1 1 13 28 18 f 30.436  0.9130 9.4093  0.5405  9.2137  0.6859  9.7299  0.8782  30.094  1.1396 30.777  1.4267 -0.6828823     1.825905  
1 1 1 13 28 19 o 16.380  1.5015 2.9256  0.4721  3.1154  0.6039  2.6274  0.7570  17.247  1.7507 15.512  2.4400 1.735092       3.003082  
1 1 1 13 28 20 o 8.6441  2.1477 0.8125  0.4527  0.7967  0.5768  0.8378  0.7307  8.4784  2.8632 8.8097  3.2021 -0.3313103     4.295477  
1 1 1 13 28 21 o 10.215  1.9998 1.2948  0.4597  1.7421  0.5929  0.6208  0.7278  12.381  2.4817 8.0480  3.1366 4.333432       3.999673  
1 1 1 13 28 22 o 10.217  2.2177 1.0569  0.4988  0.5643  0.6059  2.0934  0.8789  7.5535  2.8812 12.880  3.3722 -5.326604      4.435440  
1 1 1 13 28 23 o 9.2974  2.8410 0.6452  0.9244  0.2651  1.1428  1.3648  1.5724  8.0917  3.5786 10.503  4.4135 -2.411365      5.682067  
1 1 1 13 28 24 o 4.9132  2.4747 0.0000  0.0000  ?       ?       -2.7292 1.1080  ?       ?      4.9132  2.4747 ?              ?         
1 1 1 13 28 25 o 8.2665  2.3055 0.7442  0.5411  0.6555  0.6705  0.9097  0.9161  7.7724  3.0145 8.7606  3.4891 -0.9882655     4.611015  
1 1 1 13 28 26 o 7.6082  2.2157 0.5858  0.5214  0.5443  0.6380  0.6694  0.9050  7.2469  2.9025 7.9695  3.3486 -0.7225833     4.431414  
1 1 1 13 28 27 o 6.4510  2.0148 0.1071  0.4986  -0.1352 0.6320  0.5064  0.8113  5.5368  2.5306 7.3653  3.1358 -1.828497      4.029509  
1 1 1 13 28 28 o 4.6270  1.6273 -1.3486 0.5103  -1.8858 0.6418  -0.4254 0.8414  3.5661  1.8046 5.6879  2.7084 -2.121829      3.254559  
1 1 1 13 29 0  o 29.014  1.1559 8.4933  0.6684  8.4933  0.6684  8.4933  0.6684  29.014  1.1559 29.014  1.1559 0.000000       0.000000  
1 1 1 13 29 1  f 16.890  1.2790 3.0210  0.4097  1.9699  0.5858  4.0277  0.5732  13.841  2.1160 19.939  1.4375 -6.098203      2.558073  
1 1 1 13 29 2  o 34.042  0.7287 11.664  0.4943  11.713  0.7321  11.623  0.6701  34.098  1.0735 33.986  0.9858 0.1113243      1.457466  
1 1 1 13 29 3  o 31.805  0.7514 10.250  0.4733  9.7083  0.7096  10.685  0.6354  31.024  1.1436 32.586  0.9749 -1.561810      1.502760  
1 1 1 13 29 4  o 15.627  1.4089 2.4219  0.4322  2.0564  0.5509  3.0068  0.6970  14.157  1.9457 17.097  2.0383 -2.940208      2.817860  
1 1 1 13 29 5  o 13.545  1.9096 2.0799  0.4986  1.2985  0.7462  2.7102  0.6701  10.874  3.2119 16.215  2.0664 -5.340958      3.819202  
1 1 1 13 29 6  o 12.660  1.7907 1.6964  0.4441  1.1837  0.6017  2.3099  0.6581  10.392  2.8225 14.927  2.2044 -4.534947      3.581313  
1 1 1 13 29 7  o 28.766  0.8525 8.1967  0.4794  7.6113  0.6075  9.1629  0.7804  27.458  1.1062 30.073  1.2975 -2.615726      1.705060  
1 1 1 13 29 8  o 15.696  1.5758 2.7221  0.4528  3.4759  0.6151  1.8301  0.6691  18.440  1.6679 12.953  2.6741 5.487468       3.151559  
1 1 1 13 29 9  o 26.846  0.8934 7.1936  0.4691  6.8136  0.5969  7.8074  0.7586  25.963  1.1495 27.730  1.3679 -1.767311      1.786727  
1 1 1 13 29 10 o 20.446  1.1090 4.1961  0.4434  3.9449  0.5632  4.6052  0.7189  19.691  1.4301 21.201  1.6954 -1.510477      2.218041  
1 1 1 13 29 11 o 10.248  1.8944 1.2318  0.4147  1.6112  0.5278  0.6197  0.6703  12.251  2.2370 8.2443  3.0578 4.006528       3.788705  
1 1 1 13 29 12 o 18.764  1.2403 3.7109  0.4467  4.0006  0.5723  3.2591  0.7147  19.809  1.4446 17.719  2.0167 2.090204       2.480659  
1 1 1 13 29 13 o 24.229  1.0087 5.9886  0.4723  5.9930  0.5963  5.9813  0.7738  24.303  1.2269 24.156  1.6016 0.1464901      2.017483  
1 1 1 13 29 14 o 29.279  0.8944 8.6731  0.5097  8.5302  0.6479  8.9054  0.8258  29.017  1.1164 29.541  1.3977 -0.5234203     1.788804  
1 1 1 13 29 15 o 8.9149  2.0168 0.8880  0.4284  1.1618  0.5453  0.4468  0.6922  10.172  2.6531 7.6578  3.0383 2.514119       4.033637  
1 1 1 13 29 16 o 9.1268  1.9966 0.9386  0.4451  1.3873  0.5855  0.3242  0.6851  11.034  2.6768 7.2192  2.9631 3.815216       3.993134  
1 1 1 13 29 17 o 5.6172  1.8018 -0.2465 0.4264  -0.3760 0.5445  -0.0411 0.6856  4.9411  2.2941 6.2934  2.7790 -1.352262      3.603583  
1 1 1 13 29 18 o 9.0731  2.1226 0.9428  0.4480  1.0159  0.5787  0.8336  0.7077  9.3813  2.8409 8.7649  3.1547 0.6164894      4.245286  
1 1 1 13 29 19 o 14.683  1.7241 2.4847  0.4694  2.7654  0.6045  2.0588  0.7447  16.144  1.8723 13.221  2.8957 2.923545       3.448229  
1 1 1 13 29 20 o 11.209  2.2258 1.4112  0.4911  1.1329  0.5896  2.0420  0.8876  9.7415  2.8480 12.677  3.4214 -2.935135      4.451574  
1 1 1 13 29 21 o 7.6911  2.1510 0.5262  0.5162  0.8260  0.6409  -0.0273 0.8708  8.5064  3.0079 6.8758  3.0757 1.630574       4.302073  
1 1 1 13 29 22 o 15.795  2.9641 3.7203  0.9053  3.7648  1.0462  3.5877  1.8056  17.429  3.1137 14.161  5.0447 3.267674       5.928284  
1 1 1 13 29 23 o 9.9954  2.9508 1.2876  1.0819  -0.0392 1.6812  2.2256  1.4136  8.3440  3.9184 11.647  4.4131 -3.302728      5.901600  
1 1 1 13 29 24 o 13.032  2.2058 2.2112  0.5558  2.2493  0.7004  2.1464  0.9133  13.625  2.6652 12.438  3.5156 1.186603       4.411648  
1 1 1 13 29 25 o 7.1566  2.1130 0.4336  0.4909  0.2541  0.6190  0.7380  0.8059  6.3618  2.7248 7.9514  3.2303 -1.589597      4.225993  
1 1 1 13 29 26 o 5.5822  1.8440 -0.2865 0.4935  -0.4116 0.6238  -0.0771 0.8069  4.9938  2.3570 6.1707  2.8366 -1.176852      3.688049  
1 1 1 13 30 0  o 16.692  1.7467 2.9102  0.5717  2.9102  0.5717  2.9102  0.5717  16.692  1.7467 16.692  1.7467 0.000000       0.000000  
1 1 1 13 30 1  o 19.701  1.0762 3.9523  0.4239  4.0455  0.6109  3.8658  0.5885  19.922  1.5333 19.480  1.5106 0.4422073      2.152403  
1 1 1 13 30 2  o 19.831  1.0596 4.0084  0.4191  3.9604  0.6131  4.0505  0.5743  19.705  1.5557 19.956  1.4389 -0.2509060     2.119144  
1 1 1 13 30 3  o 23.666  1.0888 5.6849  0.5121  5.4856  0.6823  5.9420  0.7751  23.213  1.4696 24.118  1.6068 -0.9047070     2.177500  
1 1 1 13 30 4  o 33.639  0.9409 11.503  0.6287  11.328  0.9417  11.644  0.8445  33.377  1.4107 33.902  1.2455 -0.5246086     1.881832  
1 1 1 13 30 5  o 14.371  1.7792 2.3174  0.4790  3.0841  0.6601  1.4643  0.6963  17.291  1.9088 11.451  3.0032 5.840498       3.558447  
1 1 1 13 30 6  o 14.983  1.4359 2.2768  0.4226  2.0759  0.5401  2.5940  0.6787  14.181  1.9042 15.785  2.1497 -1.603601      2.871763  
1 1 1 13 30 7  o 10.371  1.9962 1.1605  0.4164  1.0354  0.5294  1.3636  0.6744  9.7025  2.6529 11.040  2.9834 -1.337914      3.992325  
1 1 1 13 30 8  o 38.304  0.7553 14.545  0.5605  13.749  0.7014  15.952  0.9322  36.924  0.9498 39.685  1.1745 -2.761234      1.510513  
1 1 1 13 30 9  o 27.997  0.9124 8.0540  0.4978  8.4085  0.6446  7.5301  0.7837  28.824  1.1182 27.170  1.4421 1.654007       1.824859  
1 1 1 13 30 10 o 18.608  1.2295 3.4512  0.4474  3.0467  0.5650  4.1312  0.7325  17.224  1.6402 19.992  1.8320 -2.767931      2.458972  
1 1 1 13 30 11 o 31.890  0.8470 10.381  0.5239  10.561  0.6680  10.092  0.8446  32.314  1.0336 31.465  1.3420 0.8485947      1.693934  
1 1 1 13 30 12 o 24.879  1.0146 6.3832  0.4897  6.5248  0.6255  6.1590  0.7870  25.315  1.2355 24.443  1.6098 0.8715591      2.029217  
1 1 1 13 30 13 o 8.0479  2.0361 0.5316  0.4261  0.1764  0.5417  1.1075  0.6899  6.2713  2.6103 9.8246  3.1255 -3.553290      4.072109  
1 1 1 13 30 14 o 9.7583  2.0546 1.1317  0.4375  1.2998  0.5523  0.8483  0.7171  10.668  2.6070 8.8489  3.1764 1.818686       4.109285  
1 1 1 13 30 15 o 15.152  1.7641 2.5755  0.5121  3.0915  0.7208  2.0497  0.7277  16.990  2.1213 13.313  2.8192 3.677479       3.528125  
1 1 1 13 30 16 o 7.2405  1.8868 0.3622  0.4383  0.9455  0.5549  -0.6057 0.7148  9.0772  2.7885 5.4038  2.5424 3.673442       3.773512  
1 1 1 13 30 17 o 16.467  1.4303 2.8937  0.4595  2.8275  0.5866  2.9988  0.7391  16.346  1.7944 16.588  2.2279 -0.2421665     2.860652  
1 1 1 13 30 18 o 5.8491  1.8429 -0.1709 0.4664  0.2621  0.5627  -1.1220 0.8339  6.4783  2.6761 5.2199  2.5344 1.258451       3.685725  
1 1 1 13 30 19 o 10.518  2.3091 1.3105  0.5169  1.1086  0.6386  1.6940  0.8800  9.5798  3.0014 11.456  3.5100 -1.876328      4.618246  
1 1 1 13 30 20 o 10.869  2.5436 1.4233  0.5956  1.1354  0.7042  2.1472  1.1166  9.5117  3.1637 12.226  3.9837 -2.714128      5.087115  
1 1 1 13 30 21 o 9.0061  2.6076 0.9237  0.8207  1.5022  1.0075  -0.2174 1.4150  10.304  3.7586 7.7085  3.6154 2.595194       5.215157  
1 1 1 13 30 22 o 11.332  3.0340 1.7357  0.9522  0.8193  1.1894  3.3712  1.5890  8.7987  3.7730 13.865  4.7523 -5.066233      6.067926  
1 1 1 13 30 23 f 7.1893  2.1557 0.3661  0.5597  0.8095  0.7911  -0.0782 0.7920  8.1555  3.2442 6.2232  2.8397 1.932292       4.311472  
1 1 1 13 30 24 f 8.5790  2.2138 0.9944  0.4998  1.1157  0.6259  0.7810  0.8301  9.1321  2.9826 8.0259  3.2724 1.106212       4.427696  
1 1 1 13 30 25 o 11.114  2.2532 1.7331  0.5119  1.5862  0.6392  1.9958  0.8546  10.795  2.8987 11.432  3.4504 -0.6372814     4.506420  
1 1 1 13 31 0  o 16.093  1.8372 2.7304  0.5781  2.7304  0.5781  2.7304  0.5781  16.093  1.8372 16.093  1.8372 0.000000       0.000000  
1 1 1 13 31 1  o 11.839  1.7024 1.5284  0.3998  2.3110  0.5801  0.8204  0.5517  14.931  1.9425 8.7467  2.7963 6.184726       3.404814  
1 1 1 13 31 2  o 23.901  1.4523 5.7561  0.6442  6.4726  1.1769  5.4495  0.7698  24.769  2.3757 23.033  1.6710 1.736473       2.904499  
1 1 1 13 31 3  o 20.332  1.3649 4.3076  0.5492  4.1111  0.8270  4.4627  0.7345  19.856  2.0823 20.808  1.7650 -0.9518166     2.729734  
1 1 1 13 31 4  o 21.306  1.1227 4.7811  0.4588  5.2019  0.5892  4.1324  0.7314  22.617  1.3025 19.996  1.8289 2.620237       2.245342  
1 1 1 13 31 5  o 12.022  1.8466 1.5780  0.4236  1.5032  0.5431  1.6941  0.6768  11.733  2.3971 12.311  2.8096 -0.5775108     3.693267  
1 1 1 13 31 6  o 9.8085  2.0407 1.0219  0.4222  0.8018  0.5397  1.3694  0.6780  8.6248  2.7665 10.992  3.0008 -2.367438      4.081430  
1 1 1 13 31 7  o 9.1990  2.0567 0.8922  0.4177  0.7216  0.5343  1.1604  0.6699  8.2609  2.7557 10.137  3.0538 -1.876187      4.113340  
1 1 1 13 31 8  o 15.836  1.4655 2.6894  0.4437  2.8424  0.5627  2.4378  0.7215  16.572  1.6979 15.100  2.3891 1.472377       2.930991  
1 1 1 13 31 9  o 8.1125  2.0579 0.6134  0.4215  0.4023  0.5379  0.9489  0.6783  6.9843  2.7018 9.2407  3.1048 -2.256473      4.115819  
1 1 1 13 31 10 o 9.3687  2.0700 0.9549  0.4253  0.7505  0.5438  1.2768  0.6824  8.2936  2.7802 10.444  3.0675 -2.150227      4.139906  
1 1 1 13 31 11 o 9.0240  1.9202 0.9448  0.4322  1.4317  0.5510  0.1659  0.6969  11.239  2.5145 6.8086  2.9028 4.430637       3.840439  
1 1 1 13 31 12 o 7.2726  2.0325 0.3746  0.4295  0.1832  0.5434  0.6934  0.7013  6.2516  2.6089 8.2937  3.1173 -2.042099      4.064969  
1 1 1 13 31 13 o 14.454  1.7113 2.3950  0.4559  2.6621  0.5825  1.9727  0.7325  15.899  1.8319 13.009  2.8911 2.889866       3.422638  
1 1 1 13 31 14 o 6.2933  1.9401 0.0339  0.4446  -0.0527 0.5601  0.1814  0.7310  5.6760  2.5084 6.9107  2.9604 -1.234735      3.880270  
1 1 1 13 31 15 o 17.813  1.5407 3.4228  0.5058  3.3610  0.6074  3.5627  0.9136  17.843  1.7019 17.782  2.5688 0.6159973E-01  3.081443  
1 1 1 13 31 16 o 18.848  1.5007 3.8325  0.5382  3.7698  0.6657  3.9510  0.9146  18.858  1.7649 18.837  2.4276 0.2161598E-01  3.001395  
1 1 1 13 31 17 o 8.6012  2.1590 0.7977  0.5351  1.3494  0.6853  -0.0641 0.8565  10.461  3.0745 6.7413  3.0319 3.719845       4.317987  
1 1 1 13 31 18 o 8.8887  2.4285 0.7952  0.5754  0.4935  0.6889  1.4915  1.0463  7.3818  2.9913 10.396  3.8265 -3.013863      4.856909  
1 1 1 13 31 19 f 20.456  1.4564 4.5877  0.5847  4.3747  0.7517  4.9140  0.9305  20.032  1.8762 20.880  2.2282 -0.8476200     2.912893  
1 1 1 13 31 20 o 7.7163  2.2947 0.4265  0.6746  0.9883  0.7595  -1.6739 1.4685  8.8700  3.2606 6.5627  3.2297 2.307348       4.589383  
1 1 1 13 31 21 o 20.811  1.7617 4.9398  0.6846  4.5873  0.8237  5.7274  1.2312  20.196  2.0393 21.427  2.8732 -1.230772      3.523309  
1 1 1 13 31 22 o 7.1914  2.1727 0.4051  0.5741  0.7372  0.7727  -0.0042 0.8578  7.8865  3.1794 6.4962  2.9619 1.390318       4.345306  
1 1 1 13 31 23 o 7.4030  2.1662 0.5864  0.5033  0.4406  0.6250  0.8551  0.8487  6.7424  2.8049 8.0636  3.3017 -1.321219      4.332340  
1 1 1 13 32 0  o 9.3878  3.8755 1.3257  0.7182  1.3257  0.7182  1.3257  0.7182  9.3878  3.8755 9.3878  3.8755 0.000000       0.000000  
1 1 1 13 32 1  o 7.1297  2.2011 0.0128  0.5587  0.3468  0.9791  -0.1485 0.6803  8.1709  3.4604 6.0886  2.7212 2.082352       4.402212  
1 1 1 13 32 2  o 10.061  2.1258 1.1395  0.5341  0.2333  0.7995  1.8698  0.7177  7.3745  3.1252 12.747  2.8825 -5.372311      4.251546  
1 1 1 13 32 3  o 20.580  1.1645 4.3588  0.4674  4.2204  0.5945  4.5829  0.7564  20.235  1.4689 20.926  1.8074 -0.6911278     2.329091  
1 1 1 13 32 4  o 7.3766  1.9725 0.4838  0.4181  0.7312  0.5317  0.0829  0.6767  8.1962  2.7489 6.5570  2.8295 1.639130       3.944956  
1 1 1 13 32 5  o 12.135  1.8635 1.6457  0.4300  1.5347  0.5469  1.8253  0.6957  11.705  2.4187 12.564  2.8356 -0.8594618     3.727069  
1 1 1 13 32 6  o 12.956  1.7871 1.9444  0.4377  2.1939  0.5637  1.5654  0.6948  14.389  1.9588 11.524  2.9897 2.865530       3.574211  
1 1 1 13 32 7  f 22.564  1.0915 5.2730  0.4781  5.2441  0.6072  5.3202  0.7755  22.581  1.3444 22.546  1.7199 0.3445816E-01  2.182975  
1 1 1 13 32 8  o 7.1561  2.0135 0.3036  0.4325  0.0305  0.5510  0.7419  0.6980  5.8667  2.5427 8.4455  3.1227 -2.578810      4.026996  
1 1 1 13 32 9  o 26.418  0.9949 7.3398  0.5085  7.8764  0.6578  6.5428  0.8017  27.759  1.1848 25.077  1.5985 2.681198       1.989763  
1 1 1 13 32 10 o 17.752  1.3486 3.3906  0.4612  3.5563  0.5894  3.1287  0.7408  18.472  1.5955 17.032  2.1747 1.439810       2.697239  
1 1 1 13 32 11 o 8.3428  2.1094 0.7469  0.4378  0.6521  0.5588  0.8976  0.7045  7.8152  2.8043 8.8704  3.1520 -1.055288      4.218846  
1 1 1 13 32 12 o 11.235  2.0911 1.5839  0.4689  1.7260  0.5693  1.2845  0.8266  12.319  2.3964 10.151  3.4276 2.168088       4.182207  
1 1 1 13 32 13 o 13.387  2.0780 2.1626  0.5308  2.2322  0.6793  2.0535  0.8508  13.960  2.5258 12.815  3.3003 1.144685       4.155911  
1 1 1 13 32 14 o 9.8682  2.2008 0.8689  0.5367  0.1254  0.6673  2.2311  0.9033  6.4824  2.8038 13.254  3.3930 -6.771640      4.401546  
1 1 1 13 32 15 o 20.494  1.8521 5.2176  0.6280  5.8175  0.7561  3.8835  1.1275  23.452  1.6119 17.536  3.3351 5.916166       3.704245  
1 1 1 13 32 16 o 9.9354  2.3582 1.2651  0.5401  1.0975  0.6834  1.5441  0.8816  9.2769  3.1167 10.594  3.5398 -1.317072      4.716326  
1 1 1 13 32 17 o 11.478  2.2011 1.5254  0.4934  1.1621  0.5932  2.3409  0.8887  9.6427  2.8674 13.313  3.3401 -3.670662      4.402115  
1 1 1 13 32 18 o 9.8655  2.2081 1.2428  0.4746  1.1524  0.5930  1.4039  0.7917  9.5491  2.8725 10.182  3.3544 -0.6328287     4.416229  
1 1 1 13 32 19 o 14.480  2.4249 2.7466  0.6465  2.4678  0.7706  3.4092  1.1880  13.946  2.8612 15.014  3.9159 -1.068133      4.849790  
1 1 1 13 32 20 o 13.308  2.4931 2.1574  0.6579  1.3381  0.7809  4.1600  1.2210  9.7017  3.3309 16.914  3.7105 -7.212718      4.986254  
1 1 1 13 32 21 o 8.9631  2.3647 1.1970  0.6605  1.7345  0.8052  0.0917  1.1547  10.801  3.3675 7.1250  3.3206 3.676122       4.729310  
1 1 1 13 33 0  o 4.8661  3.3501 -0.4099 1.0147  -0.4099 1.0147  -0.4099 1.0147  4.8661  3.3501 4.8661  3.3501 0.000000       0.000000  
1 1 1 13 33 1  o 18.633  1.8021 3.5329  0.6396  2.8897  0.7734  4.9249  1.1377  16.278  2.3757 20.989  2.7103 -4.711222      3.604143  
1 1 1 13 33 2  o 12.673  1.8670 1.7920  0.4470  1.6429  0.5642  2.0435  0.7325  12.091  2.4184 13.256  2.8451 -1.164330      3.734043  
1 1 1 13 33 3  o 9.7806  1.9072 1.1697  0.4371  1.6865  0.5595  0.3606  0.7001  12.274  2.3635 7.2868  2.9938 4.987689       3.814317  
1 1 1 13 33 4  o 11.663  1.9814 1.5323  0.4479  1.2989  0.5680  1.9164  0.7286  10.575  2.6806 12.751  2.9187 -2.176217      3.962879  
1 1 1 13 33 5  o 19.164  1.2770 4.0036  0.4661  4.3926  0.5970  3.3959  0.7462  20.580  1.4503 17.748  2.1022 2.831457       2.553928  
1 1 1 13 33 6  o 9.2556  2.0660 1.0325  0.4406  1.2388  0.5652  0.7128  0.7035  10.261  2.7125 8.2500  3.1170 2.011150       4.132003  
1 1 1 13 33 7  o 30.050  0.9179 9.4072  0.5323  9.6745  0.6763  8.9720  0.8629  30.749  1.0998 29.351  1.4700 1.398201       1.835884  
1 1 1 13 33 8  o 17.146  1.6931 3.4628  0.5013  3.7800  0.6099  2.8015  0.8805  18.974  1.6071 15.317  2.9806 3.657015       3.386248  
1 1 1 13 33 9  o 23.024  1.2871 5.4721  0.5800  4.8707  0.7343  6.4699  0.9458  21.474  1.7098 24.575  1.9243 -3.101231      2.574151  
1 1 1 13 33 10 o 5.2005  1.7859 -0.9139 0.5286  -0.8664 0.6346  -1.0215 0.9551  4.6071  2.2300 5.7938  2.7901 -1.186724      3.571749  
1 1 1 13 33 11 o 22.061  1.4786 5.0843  0.5988  4.7530  0.7090  5.9084  1.1182  21.193  1.6728 22.929  2.4385 -1.736097      2.957117  
1 1 1 13 33 12 o 7.3219  2.2305 0.1605  0.5398  -0.1174 0.6365  0.8729  1.0191  5.7583  2.6004 8.8855  3.6248 -3.127206      4.461045  
1 1 1 13 33 13 o 6.7471  2.0692 0.2217  0.5111  0.2790  0.6543  0.1321  0.8185  6.6679  2.8266 6.8262  3.0226 -0.1582909     4.138337  
1 1 1 13 33 14 o 9.3281  2.2325 1.1005  0.4801  1.0842  0.5862  1.1335  0.8366  9.3180  2.8669 9.3383  3.4230 -0.2038670E-01 4.464969  
1 1 1 13 33 15 o 21.926  1.2299 5.3065  0.5110  5.6652  0.6451  4.7020  0.8374  23.233  1.3883 20.619  2.0306 2.614008       2.459807  
1 1 1 13 33 16 o 7.5244  2.0489 0.6251  0.4648  0.9100  0.5834  0.1299  0.7691  8.4829  2.8795 6.5658  2.9156 1.917159       4.097837  
1 1 1 13 33 17 o 10.228  2.2441 1.2997  0.4964  0.9136  0.6112  2.0477  0.8508  8.4170  2.9413 12.038  3.3901 -3.621033      4.488217  
1 1 1 13 33 18 o 11.692  2.6213 1.9295  0.6392  1.6038  0.7580  2.7309  1.1890  10.644  3.2569 12.740  4.1082 -2.095606      5.242639  
1 1 1 13 33 19 o 6.7526  2.2197 -0.1983 0.6330  -0.6517 0.7452  0.9767  1.1996  5.0985  2.4575 8.4066  3.6972 -3.308125      4.439462  
1 1 1 13 34 0  o 6.4788  3.7997 0.6645  0.8128  0.6645  0.8128  0.6645  0.8128  6.4788  3.7997 6.4788  3.7997 0.000000       0.000000  
1 1 1 13 34 1  o 21.346  2.1006 4.9465  0.8968  4.9465  0.8968  ?       ?       21.346  2.1006 ?       ?      ?              ?         
1 1 1 13 34 2  o 22.341  1.8043 5.3074  0.8062  5.3074  0.8062  ?       ?       22.341  1.8043 ?       ?      ?              ?         
1 1 1 13 34 3  o 25.638  1.7062 6.9492  0.8749  6.9492  0.8749  ?       ?       25.638  1.7062 ?       ?      ?              ?         
1 1 1 13 34 4  o 21.623  1.9900 5.0454  0.8606  5.0454  0.8606  ?       ?       21.623  1.9900 ?       ?      ?              ?         
1 1 1 13 34 5  o 13.585  2.2042 2.4124  0.5702  2.6814  0.6849  1.8051  1.0292  15.623  2.1921 11.546  3.8247 4.077159       4.408346  
1 1 1 13 34 6  o 13.114  2.2720 1.9624  0.5604  1.5618  0.6725  2.8733  1.0140  11.282  2.9479 14.946  3.4581 -3.663757      4.544100  
1 1 1 13 34 7  o 11.039  2.1643 1.7106  0.5624  2.2387  0.6815  0.5834  0.9956  13.832  2.5597 8.2459  3.4907 5.585780       4.328652  
1 1 1 13 34 8  o 6.5822  2.0807 0.0534  0.5448  0.1997  0.6587  -0.2636 0.9696  6.5136  2.8009 6.6507  3.0776 -0.1370745     4.161337  
1 1 1 13 34 9  o 30.134  1.0565 9.4634  0.6061  9.1605  0.7461  10.051  1.0393  29.673  1.2572 30.596  1.6984 -0.9231453     2.113065  
1 1 1 13 34 10 o 20.234  1.3550 4.4078  0.5149  4.2751  0.6263  4.6842  0.9041  20.063  1.5609 20.405  2.2154 -0.3420277     2.710076  
1 1 1 13 34 11 o 7.4366  2.0783 0.5604  0.4581  0.6782  0.5731  0.3519  0.7626  7.7257  2.8331 7.1474  3.0415 0.5783186      4.156579  
1 1 1 13 34 12 o 6.5419  1.9635 0.2593  0.4536  0.4567  0.5698  -0.0824 0.7496  6.9152  2.7525 6.1686  2.8008 0.7465739      3.926925  
1 1 1 13 34 13 o 6.9734  2.0084 0.1744  0.4585  -0.3311 0.5721  1.0814  0.7663  4.9604  2.3215 8.9864  3.2780 -4.025958      4.016790  
1 1 1 13 34 14 o 21.057  1.3268 4.9424  0.5262  5.0136  0.6503  4.8076  0.8954  21.649  1.5019 20.465  2.1876 1.183943       2.653525  
1 1 1 13 34 15 o 6.5299  2.1102 -0.0023 0.6197  0.3178  0.7415  -0.7435 1.1283  6.7955  2.9476 6.2642  3.0205 0.5313025      4.220393  
1 1 1 13 34 16 o 10.509  2.5829 1.7242  0.6381  1.6695  0.7503  1.8668  1.2126  10.791  3.2283 10.228  4.0328 0.5627880      5.165810  
1 1 1 13 35 0  o 15.407  2.6545 2.7319  0.7515  2.7319  0.7515  2.7319  0.7515  15.407  2.6545 15.407  2.6545 0.000000       0.000000  
1 1 1 13 35 1  o 7.8548  2.2151 0.6487  0.5331  0.8359  0.6828  0.3566  0.8529  8.3510  3.0884 7.3586  3.1761 0.9924011      4.430113  
1 1 1 13 35 2  o 10.451  2.1396 1.3856  0.4603  1.3587  0.5710  1.4356  0.7776  10.527  2.6996 10.375  3.3201 0.1514301      4.279133  
1 1 1 13 35 3  o 16.237  1.5412 2.9865  0.4744  3.0827  0.5939  2.8170  0.7885  16.908  1.7563 15.565  2.5331 1.343688       3.082388  
1 1 1 13 35 4  o 7.5749  2.3028 0.3414  0.5525  0.1750  0.6378  0.8413  1.1057  6.3635  2.7465 8.7862  3.6970 -2.422665      4.605566  
1 1 1 13 35 5  o 20.596  1.9433 5.4502  0.6339  5.9982  0.7475  4.0475  1.1960  23.764  1.5728 17.429  3.5541 6.335388       3.886602  
1 1 1 13 35 6  o 9.6830  2.1639 1.2885  0.5877  1.9045  0.6948  -0.2611 1.1020  12.390  2.8598 6.9758  3.2483 5.414327       4.327805  
1 1 1 13 35 7  o 7.6877  2.2830 0.5475  0.5715  0.6470  0.6734  0.2915  1.0803  7.6984  3.0137 7.6771  3.4303 0.2135658E-01  4.566084  
1 1 1 13 35 8  o 11.231  2.5466 1.7256  0.5993  1.5976  0.6958  2.0934  1.1799  11.033  3.0523 11.429  4.0772 -0.3960152     5.093181  
1 1 1 13 35 9  o 9.1798  2.1465 1.0381  0.6358  2.0280  0.7750  -1.0005 1.1121  12.319  3.1366 6.0407  2.9311 6.278137       4.292904  
1 1 1 13 35 10 o 12.466  2.5346 2.1411  0.6169  1.9468  0.7230  2.6608  1.1827  12.181  2.9867 12.752  4.0958 -0.5713263     5.069163  
1 1 1 13 35 11 o 14.556  2.3432 2.7959  0.6225  2.6547  0.7328  3.1623  1.1803  14.936  2.4529 14.175  3.9932 0.7608805      4.686430  
1 1 1 13 35 12 f 6.9089  2.2282 0.1138  0.6065  -0.0418 0.7096  0.5351  1.1680  5.9522  2.7085 7.8656  3.5389 -1.913404      4.456447  
1 1 1 13 35 13 o 8.7562  2.4679 1.0911  0.6107  1.0260  0.7152  1.2665  1.1732  8.5547  3.1614 8.9577  3.7905 -0.4029427     4.935829  
1 1 1 13 36 0  o 8.2828  3.7446 1.1654  0.6627  1.1654  0.6627  1.1654  0.6627  8.2828  3.7446 8.2828  3.7446 0.000000       0.000000  
1 1 1 13 36 1  o 5.2601  1.7401 -0.3443 0.4591  -0.2747 0.6548  -0.4115 0.6438  5.3946  2.5089 5.1256  2.4120 0.2689362      3.480232  
1 1 1 13 36 2  o 17.432  1.4703 3.4249  0.4821  3.3913  0.5917  3.4914  0.8314  17.666  1.6746 17.198  2.4173 0.4686756      2.940693  
1 1 1 13 36 3  o 8.4841  2.1377 0.9525  0.4646  1.0875  0.5697  0.6843  0.8028  9.1592  2.8278 7.8091  3.2067 1.350043       4.275443  
1 1 1 13 36 4  o 7.2214  2.0952 0.4997  0.4614  0.4029  0.5646  0.6943  0.8005  6.6200  2.6989 7.8228  3.2056 -1.202784      4.190448  
1 1 1 13 36 5  o 12.736  1.9949 2.0516  0.4737  2.0019  0.5813  2.1497  0.8173  12.971  2.3250 12.500  3.2424 0.4706640      3.989839  
1 1 1 13 36 6  o 9.3669  2.1837 1.2053  0.4699  1.2510  0.5784  1.1168  0.8057  9.7910  2.8075 8.9429  3.3453 0.8480940      4.367329  
1 1 1 13 36 7  o 7.3400  2.1373 0.4996  0.4769  0.2888  0.5782  0.9478  0.8431  6.2749  2.6585 8.4052  3.3473 -2.130247      4.274609  
1 1 1 13 36 8  o 8.4435  2.3917 0.9979  0.6109  1.1180  0.7114  0.6606  1.1922  8.9009  3.1669 7.9861  3.5850 0.9147830      4.783424  
1 1 1 13 36 9  o 5.3542  1.8830 -1.3335 0.5970  -1.7848 0.6977  -0.1001 1.1535  3.8736  1.9535 6.8347  3.2198 -2.961121      3.766036  
1 1 1 14 0  0  f 85.473  1.2419 73.113  2.1219  73.113  2.1219  73.113  2.1219  85.473  1.2419 85.473  1.2419 0.000000       0.000000  
1 1 1 14 0  1  o 121.463 1.0857 147.596 2.6369  147.596 2.6369  147.596 2.6369  121.463 1.0857 121.463 1.0857 0.000000       0.000000  
1 1 1 14 0  2  o 76.451  0.8400 58.476  1.2840  58.476  1.2840  58.476  1.2840  76.451  0.8400 76.451  0.8400 0.000000       0.000000  
1 1 1 14 0  3  o 36.147  1.0237 13.100  0.7388  13.100  0.7388  13.100  0.7388  36.147  1.0237 36.147  1.0237 0.000000       0.000000  
1 1 1 14 0  4  o 40.774  1.2078 16.673  0.9831  16.673  0.9831  16.673  0.9831  40.774  1.2078 40.774  1.2078 0.000000       0.000000  
1 1 1 14 0  5  o 50.188  1.1357 25.233  1.1387  25.233  1.1387  25.233  1.1387  50.188  1.1357 50.188  1.1357 0.000000       0.000000  
1 1 1 14 0  6  o 129.769 1.3256 168.507 3.4397  168.507 3.4397  168.507 3.4397  129.769 1.3256 129.769 1.3256 0.000000       0.000000  
1 1 1 14 0  7  o 18.071  1.5403 3.3379  0.5490  3.3379  0.5490  3.3379  0.5490  18.071  1.5403 18.071  1.5403 0.000000       0.000000  
1 1 1 14 0  8  o 17.260  1.5973 3.0564  0.5425  3.0564  0.5425  3.0564  0.5425  17.260  1.5973 17.260  1.5973 0.000000       0.000000  
1 1 1 14 0  9  o 162.874 1.3798 265.454 4.4939  265.454 4.4939  265.454 4.4939  162.874 1.3798 162.874 1.3798 0.000000       0.000000  
1 1 1 14 0  10 o 11.303  2.7918 1.4908  0.5458  1.4908  0.5458  1.4908  0.5458  11.303  2.7918 11.303  2.7918 0.000000       0.000000  
1 1 1 14 0  11 o 4.3887  2.8085 0.0635  0.5348  0.0635  0.5348  0.0635  0.5348  4.3887  2.8085 4.3887  2.8085 0.000000       0.000000  
1 1 1 14 0  12 o 59.768  0.8534 35.751  1.0197  35.751  1.0197  35.751  1.0197  59.768  0.8534 59.768  0.8534 0.000000       0.000000  
1 1 1 14 0  13 o 69.654  0.9964 48.561  1.3874  48.561  1.3874  48.561  1.3874  69.654  0.9964 69.654  0.9964 0.000000       0.000000  
1 1 1 14 0  14 o 37.059  1.3946 13.800  1.0304  13.800  1.0304  13.800  1.0304  37.059  1.3946 37.059  1.3946 0.000000       0.000000  
1 1 1 14 0  15 o 54.818  1.2486 30.111  1.3673  30.111  1.3673  30.111  1.3673  54.818  1.2486 54.818  1.2486 0.000000       0.000000  
1 1 1 14 0  16 o 3.6500  2.6355 -1.3019 0.8689  -1.3019 0.8689  -1.3019 0.8689  3.6500  2.6355 3.6500  2.6355 0.000000       0.000000  
1 1 1 14 0  17 o 56.617  0.9203 32.091  1.0415  32.091  1.0415  32.091  1.0415  56.617  0.9203 56.617  0.9203 0.000000       0.000000  
1 1 1 14 0  18 o 9.3135  3.6728 1.1994  0.6546  1.1994  0.6546  1.1994  0.6546  9.3135  3.6728 9.3135  3.6728 0.000000       0.000000  
1 1 1 14 0  19 o 31.188  1.2564 9.7798  0.7809  9.7798  0.7809  9.7798  0.7809  31.188  1.2564 31.188  1.2564 0.000000       0.000000  
1 1 1 14 0  20 o 37.489  1.0693 14.096  0.8003  14.096  0.8003  14.096  0.8003  37.489  1.0693 37.489  1.0693 0.000000       0.000000  
1 1 1 14 0  21 o 10.316  3.4523 1.3734  0.6335  1.3734  0.6335  1.3734  0.6335  10.316  3.4523 10.316  3.4523 0.000000       0.000000  
1 1 1 14 0  22 o 27.012  1.3973 7.3622  0.7506  7.3622  0.7506  7.3622  0.7506  27.012  1.3973 27.012  1.3973 0.000000       0.000000  
1 1 1 14 0  23 o 15.837  2.2283 2.5947  0.6875  2.5947  0.6875  2.5947  0.6875  15.837  2.2283 15.837  2.2283 0.000000       0.000000  
1 1 1 14 0  24 o 17.659  2.0992 3.2571  0.7238  3.2571  0.7238  3.2571  0.7238  17.659  2.0992 17.659  2.0992 0.000000       0.000000  
1 1 1 14 0  25 o 24.290  1.8445 6.0165  0.8858  6.0165  0.8858  6.0165  0.8858  24.290  1.8445 24.290  1.8445 0.000000       0.000000  
1 1 1 14 0  26 o 37.370  1.7015 14.087  1.2660  14.087  1.2660  14.087  1.2660  37.370  1.7015 37.370  1.7015 0.000000       0.000000  
1 1 1 14 0  27 o 5.1119  3.4563 -0.3795 0.9996  -0.3795 0.9996  -0.3795 0.9996  5.1119  3.4563 5.1119  3.4563 0.000000       0.000000  
1 1 1 14 0  28 o 43.929  1.2869 19.383  1.1285  19.383  1.1285  19.383  1.1285  43.929  1.2869 43.929  1.2869 0.000000       0.000000  
1 1 1 14 0  29 o 30.661  1.6490 9.5213  1.0051  9.5213  1.0051  9.5213  1.0051  30.661  1.6490 30.661  1.6490 0.000000       0.000000  
1 1 1 14 0  30 o 30.365  1.6695 9.3520  1.0075  9.3520  1.0075  9.3520  1.0075  30.365  1.6695 30.365  1.6695 0.000000       0.000000  
1 1 1 14 0  31 o 20.618  2.2706 4.4511  0.9165  4.4511  0.9165  4.4511  0.9165  20.618  2.2706 20.618  2.2706 0.000000       0.000000  
1 1 1 14 0  32 o 33.548  1.5412 11.405  1.0294  11.405  1.0294  11.405  1.0294  33.548  1.5412 33.548  1.5412 0.000000       0.000000  
1 1 1 14 0  33 o 30.644  1.6054 9.5621  0.9782  9.5621  0.9782  9.5621  0.9782  30.644  1.6054 30.644  1.6054 0.000000       0.000000  
1 1 1 14 0  34 o 10.940  4.1126 1.6942  0.8377  1.6942  0.8377  1.6942  0.8377  10.940  4.1126 10.940  4.1126 0.000000       0.000000  
1 1 1 14 0  35 o 9.3283  5.1396 1.4634  1.3678  1.4634  1.3678  1.4634  1.3678  9.3283  5.1396 9.3283  5.1396 0.000000       0.000000  
1 1 1 14 0  36 f 15.678  4.2510 3.1800  1.1500  3.1800  1.1500  3.1800  1.1500  15.678  4.2510 15.678  4.2510 0.000000       0.000000  
1 1 1 14 0  37 o 6.4514  3.8834 0.5934  0.8867  0.5934  0.8867  0.5934  0.8867  6.4514  3.8834 6.4514  3.8834 0.000000       0.000000  
1 1 1 14 0  38 o 20.118  2.1320 4.3529  0.8408  4.3529  0.8408  4.3529  0.8408  20.118  2.1320 20.118  2.1320 0.000000       0.000000  
1 1 1 14 0  39 o 17.042  2.5586 3.2401  0.8326  3.2401  0.8326  3.2401  0.8326  17.042  2.5586 17.042  2.5586 0.000000       0.000000  
1 1 1 14 0  40 o 7.2426  3.9514 0.9526  0.8013  0.9526  0.8013  0.9526  0.8013  7.2426  3.9514 7.2426  3.9514 0.000000       0.000000  
1 1 1 14 0  41 o 3.7677  2.7145 -0.9576 0.8958  -0.9576 0.8958  -0.9576 0.8958  3.7677  2.7145 3.7677  2.7145 0.000000       0.000000  
1 1 1 14 1  0  o 48.297  0.8147 23.348  0.7865  23.348  0.7865  23.348  0.7865  48.297  0.8147 48.297  0.8147 0.000000       0.000000  
1 1 1 14 1  1  o 137.749 0.9097 189.800 2.4811  189.478 3.2832  190.228 3.7882  137.618 1.1929 137.879 1.3738 -0.2611389     1.819374  
1 1 1 14 1  2  o 145.316 1.0151 211.317 2.9503  211.131 4.1766  211.502 4.1682  145.253 1.4377 145.380 1.4335 -0.1279907     2.030283  
1 1 1 14 1  3  o 48.279  0.6581 23.315  0.6354  22.829  0.8965  23.806  0.9007  47.773  0.9383 48.784  0.9232 -1.011639      1.316299  
1 1 1 14 1  4  o 166.025 1.1356 275.682 3.7681  270.780 5.2127  281.046 5.4531  164.482 1.5846 167.568 1.6271 -3.085220      2.271230  
1 1 1 14 1  5  o 158.706 1.0244 252.147 3.2212  251.443 4.8988  252.684 4.2755  158.503 1.5453 158.910 1.3453 -0.4069672     2.048860  
1 1 1 14 1  6  o 135.252 0.9655 183.056 2.6117  183.038 3.6780  183.076 3.7093  135.245 1.3598 135.259 1.3712 -0.1330566E-01 1.931079  
1 1 1 14 1  7  o 71.372  0.6434 51.070  0.9101  51.843  1.2137  50.078  1.3756  71.992  0.8430 70.752  0.9721 1.239899       1.286707  
1 1 1 14 1  8  o 121.238 0.7736 147.046 1.8755  146.055 2.6305  148.071 2.6749  120.823 1.0886 121.653 1.0994 -0.8301773     1.547146  
1 1 1 14 1  9  o 111.877 0.7911 125.554 1.7636  121.004 2.5803  129.542 2.4159  109.967 1.1732 113.787 1.0616 -3.819984      1.582219  
1 1 1 14 1  10 o 141.876 0.9459 200.976 2.6453  204.375 4.1204  198.592 3.4503  142.883 1.4419 140.868 1.2247 2.014938       1.891774  
1 1 1 14 1  11 o 37.554  0.8580 14.341  0.6334  12.516  0.9486  15.808  0.8508  35.361  1.3413 39.747  1.0703 -4.386494      1.716030  
1 1 1 14 1  12 o 69.519  0.7026 48.294  0.9760  47.029  1.3443  49.703  1.4192  68.559  0.9804 70.480  1.0068 -1.920700      1.405290  
1 1 1 14 1  13 o 68.160  0.7074 46.483  0.9642  46.374  1.3498  46.598  1.3777  68.078  0.9913 68.242  1.0094 -0.1636581     1.414821  
1 1 1 14 1  14 o 71.377  0.6773 50.670  0.9496  49.408  1.2252  52.568  1.5029  70.274  0.8717 72.479  1.0368 -2.205269      1.354533  
1 1 1 14 1  15 o 53.694  0.8131 28.766  0.8547  28.430  1.0984  29.283  1.3609  53.302  1.0304 54.087  1.2581 -0.7853203     1.626173  
1 1 1 14 1  16 o 23.383  1.1477 5.4776  0.5364  5.4717  0.7715  5.4831  0.7463  23.370  1.6506 23.396  1.5950 -0.2571106E-01 2.295332  
1 1 1 14 1  17 o 105.901 0.8051 112.285 1.6888  112.103 2.5727  112.424 2.2386  105.818 1.2156 105.984 1.0561 -0.1661377     1.610297  
1 1 1 14 1  18 o 42.507  0.7394 18.230  0.6025  18.615  0.7559  17.560  0.9977  43.132  0.8762 41.882  1.1911 1.250107       1.478730  
1 1 1 14 1  19 o 105.072 0.7708 110.619 1.5676  110.974 1.9833  110.027 2.5591  105.309 0.9417 104.835 1.2206 0.4738922      1.541593  
1 1 1 14 1  20 o 73.144  0.7007 53.272  0.9790  52.633  1.2125  54.469  1.6596  72.526  0.8359 73.762  1.1249 -1.236099      1.401499  
1 1 1 14 1  21 o 41.939  0.7877 17.427  0.6507  16.624  0.8414  18.623  1.0264  40.752  1.0323 43.126  1.1900 -2.373859      1.575341  
1 1 1 14 1  22 o 58.022  0.7195 33.605  0.8251  33.085  1.0829  34.326  1.2740  57.492  0.9417 58.552  1.0880 -1.059357      1.438939  
1 1 1 14 1  23 o 46.049  0.7846 21.267  0.7134  21.443  0.9392  21.027  1.0968  46.280  1.0147 45.818  1.1969 0.4614182      1.569149  
1 1 1 14 1  24 o 40.468  0.9498 15.660  0.7273  14.252  0.8783  18.732  1.2974  37.719  1.1643 43.218  1.5010 -5.498985      1.899597  
1 1 1 14 1  25 o 98.241  0.8028 96.947  1.5712  99.879  2.1495  93.583  2.3025  99.850  1.0764 96.632  1.1914 3.217827       1.605593  
1 1 1 14 1  26 o 13.855  2.4259 1.9887  0.6648  2.4047  1.0288  1.6905  0.8711  15.056  3.4831 12.654  3.3777 2.402189       4.851857  
1 1 1 14 1  27 o 13.663  2.3102 2.0633  0.6699  0.9530  1.0331  2.8690  0.8801  10.505  3.8085 16.821  2.6160 -6.316037      4.620356  
1 1 1 14 1  28 o 38.170  0.9192 14.613  0.6957  14.729  1.0574  14.524  0.9238  38.294  1.3806 38.046  1.2140 0.2480583      1.838454  
1 1 1 14 1  29 o 38.318  0.9379 14.848  0.7109  14.133  1.0733  15.406  0.9489  37.475  1.4321 39.162  1.2115 -1.687408      1.875776  
1 1 1 14 1  30 o 44.568  0.8714 19.962  0.7665  20.080  1.1852  19.877  1.0049  44.660  1.3270 44.475  1.1298 0.1853294      1.742760  
1 1 1 14 1  31 o 16.110  1.9204 2.8271  0.5802  2.2118  0.8890  3.2837  0.7658  14.284  3.1930 17.937  2.1347 -3.652906      3.840866  
1 1 1 14 1  32 o 15.335  1.9670 2.5959  0.5700  2.0344  0.8773  3.0061  0.7498  13.577  3.2657 17.092  2.1934 -3.514568      3.933968  
1 1 1 14 1  33 f 10.914  2.3368 1.3261  0.5522  1.2008  0.8636  1.4127  0.7182  10.556  3.5035 11.272  3.0933 -0.7161112     4.673647  
1 1 1 14 1  34 o 13.332  2.3094 2.0112  0.6134  2.3338  0.8872  1.7158  0.8490  14.396  3.1672 12.268  3.3618 2.128220       4.618727  
1 1 1 14 1  35 o 7.6130  2.3286 0.0929  0.6476  0.1803  0.8558  -0.0243 0.9906  7.5811  3.2239 7.6448  3.3610 -0.6377172E-01 4.657288  
1 1 1 14 1  36 o 9.4014  2.7321 0.6278  0.7481  1.3397  1.4255  0.3573  0.8788  10.930  4.3525 7.8733  3.3036 3.056275       5.464248  
1 1 1 14 1  37 o 19.073  1.6576 3.8396  0.6190  2.9283  0.8087  5.1286  0.9618  16.331  2.4761 21.815  2.2045 -5.484272      3.315292  
1 1 1 14 1  38 o 7.6617  2.2618 0.3085  0.5852  -0.0852 0.7697  0.8481  0.9010  6.4318  2.8841 8.8916  3.4849 -2.459790      4.523574  
1 1 1 14 1  39 o 14.867  2.1054 2.7210  0.6059  2.8075  0.7964  2.6022  0.9335  15.587  2.5549 14.147  3.3472 1.439196       4.210845  
1 1 1 14 1  40 o 7.6205  2.2641 0.4940  0.5967  0.7364  0.7787  0.1490  0.9289  8.1175  3.2218 7.1235  3.1819 0.9939446      4.528234  
1 1 1 14 1  41 o 11.098  2.5667 1.9400  0.7279  2.5735  0.9584  1.0763  1.1190  13.341  3.5348 8.8560  3.7224 4.484691       5.133331  
1 1 1 14 2  1  o 96.154  0.9112 92.284  1.7488  89.200  2.3842  95.874  2.5729  94.420  1.2626 97.887  1.3142 -3.466293      1.822444  
1 1 1 14 2  2  o 99.981  0.8669 99.278  1.6851  103.093 2.7482  96.979  2.1331  101.503 1.3537 98.458  1.0833 3.045135       1.733794  
1 1 1 14 2  3  o 160.412 1.2467 255.746 3.8597  250.721 4.8359  264.563 6.4063  158.278 1.5277 162.545 1.9706 -4.266953      2.493404  
1 1 1 14 2  4  o 160.382 1.0310 257.494 3.2786  256.803 4.9702  258.026 4.3624  160.184 1.5514 160.580 1.3583 -0.3966827     2.062006  
1 1 1 14 2  5  o 130.699 0.8758 171.009 2.2708  170.170 3.4326  171.662 3.0280  130.409 1.3161 130.988 1.1558 -0.5795288     1.751585  
1 1 1 14 2  6  o 52.789  0.7218 28.013  0.7524  26.974  1.1480  28.795  0.9963  51.925  1.1054 53.653  0.9285 -1.727566      1.443614  
1 1 1 14 2  7  o 107.778 1.0083 116.212 2.1719  115.164 3.0103  117.350 3.1366  107.273 1.4031 108.283 1.4483 -1.010216      2.016525  
1 1 1 14 2  8  o 99.361  0.9613 98.762  1.9099  101.038 2.7358  96.598  2.6674  100.478 1.3614 98.245  1.3575 2.232521       1.922573  
1 1 1 14 2  9  o 72.940  0.6940 53.219  1.0122  52.739  1.4191  53.717  1.4443  72.605  0.9773 73.275  0.9856 -0.6698456     1.387936  
1 1 1 14 2  10 o 87.655  0.7437 76.866  1.3037  78.018  1.8578  75.748  1.8299  88.302  1.0519 87.008  1.0516 1.294167       1.487408  
1 1 1 14 2  11 f 103.680 0.8146 107.472 1.6875  105.365 2.3273  109.807 2.4504  102.611 1.1340 104.749 1.1697 -2.138054      1.629164  
1 1 1 14 2  12 o 68.642  0.6602 47.266  0.8974  48.074  1.1936  46.217  1.3609  69.320  0.8609 67.964  1.0012 1.356743       1.320439  
1 1 1 14 2  13 o 152.039 0.9308 231.395 2.8303  230.747 3.9859  232.055 4.0195  151.824 1.3127 152.253 1.3200 -0.4288635     1.861583  
1 1 1 14 2  14 o 58.797  0.6128 34.570  0.7203  34.063  0.9995  35.117  1.0390  58.350  0.8564 59.245  0.8768 -0.8956375     1.225695  
1 1 1 14 2  15 o 65.012  0.6242 42.285  0.8114  42.262  1.1352  42.309  1.1601  64.994  0.8733 65.029  0.8920 -0.3536987E-01 1.248322  
1 1 1 14 2  16 o 34.942  1.0023 12.559  0.6768  13.839  0.8806  10.712  1.0579  37.183  1.1841 32.700  1.6176 4.482506       2.004696  
1 1 1 14 2  17 o 82.192  0.8622 67.424  1.3897  66.589  1.7915  68.686  2.2022  81.564  1.0982 82.820  1.3295 -1.256332      1.724426  
1 1 1 14 2  18 o 167.833 1.3188 282.902 4.3559  285.046 5.6869  279.859 6.7753  168.645 1.6861 167.021 2.0283 1.624481       2.637560  
1 1 1 14 2  19 o 139.638 1.0619 193.316 2.6302  191.025 3.0677  199.673 5.1099  138.147 1.1103 141.130 1.8104 -2.982819      2.123734  
1 1 1 14 2  20 o 34.859  0.9623 12.286  0.6084  12.448  0.7242  11.898  1.1216  35.265  1.0268 34.452  1.6278 0.8134079      1.924626  
1 1 1 14 2  21 o 28.365  1.0359 8.0643  0.5778  8.0757  0.7517  8.0477  0.9033  28.395  1.3236 28.336  1.5939 0.5959511E-01  2.071857  
1 1 1 14 2  22 o 14.440  1.8318 2.1124  0.5156  2.4495  0.7724  1.8416  0.6923  15.599  2.4759 13.281  2.7003 2.317741       3.663591  
1 1 1 14 2  23 o 54.902  0.7361 30.206  0.8024  29.955  1.2076  30.404  1.0737  54.694  1.1040 55.110  0.9741 -0.4162102     1.472287  
1 1 1 14 2  24 o 25.286  1.2503 6.4454  0.6267  7.5181  0.8939  5.4090  0.8787  27.371  1.6330 23.202  1.8936 4.168770       2.500529  
1 1 1 14 2  25 o 46.742  1.0389 21.917  0.9711  22.194  1.3856  21.650  1.3614  47.031  1.4731 46.452  1.4653 0.5781822      2.077814  
1 1 1 14 2  26 o 90.401  0.8855 82.328  1.5306  80.656  2.5607  83.258  1.9091  89.645  1.4283 91.156  1.0472 -1.511330      1.771017  
1 1 1 14 2  27 o 6.9410  2.1749 -0.2867 0.6028  -0.4972 0.8666  -0.0894 0.8391  6.6216  3.0078 7.2603  3.1421 -0.6387024     4.349708  
1 1 1 14 2  28 o 10.475  2.2909 1.1253  0.5284  1.1320  0.7494  1.1186  0.7453  10.502  3.2435 10.448  3.2362 0.5473328E-01  4.581833  
1 1 1 14 2  29 o 6.9433  2.0605 -0.0824 0.5162  0.4721  0.7354  -0.6213 0.7249  8.1986  3.1616 5.6879  2.6432 2.510707       4.120926  
1 1 1 14 2  30 o 29.973  1.0085 9.0516  0.6042  9.4811  0.8630  8.6386  0.8462  30.674  1.4067 29.273  1.4454 1.400814       2.016931  
1 1 1 14 2  31 o 29.528  1.0118 8.8037  0.5970  8.3500  0.8417  9.2629  0.8468  28.756  1.4636 30.300  1.3974 -1.544210      2.023531  
1 1 1 14 2  32 o 29.220  1.0092 8.6441  0.5893  8.1907  0.8267  9.1124  0.8403  28.434  1.4538 30.005  1.4002 -1.571161      2.018403  
1 1 1 14 2  33 o 8.0785  2.1886 0.4880  0.5079  0.1972  0.7114  0.7903  0.7254  7.1756  2.9892 8.9815  3.1976 -1.805846      4.377210  
1 1 1 14 2  34 f 12.484  2.4080 1.6973  0.5996  1.4395  0.7467  2.1655  1.0062  11.302  3.1737 13.666  3.6222 -2.363944      4.815927  
1 1 1 14 2  35 o 12.737  2.0878 1.7234  0.5619  0.8778  0.7438  2.8470  0.8574  9.1880  3.2414 16.287  2.6323 -7.098554      4.175604  
1 1 1 14 2  36 o 8.7248  2.3524 0.7568  0.5645  0.7750  0.8775  0.7438  0.7374  8.8930  3.4486 8.5565  3.2004 0.3365126      4.704875  
1 1 1 14 2  37 f 8.3915  2.4375 0.4435  0.6249  1.0369  1.0905  0.1534  0.7625  9.7911  3.8347 6.9919  3.0102 2.799176       4.875071  
1 1 1 14 2  38 o 19.296  1.6642 4.1919  0.6265  3.5810  0.9409  4.6784  0.8397  17.761  2.6488 20.830  2.0156 -3.068487      3.328449  
1 1 1 14 2  39 o 6.0647  1.9978 -0.4509 0.5852  0.0257  0.8986  -0.8019 0.7711  6.8945  3.1029 5.2349  2.5175 1.659690       3.995697  
1 1 1 14 2  40 o 18.307  1.7672 3.7681  0.6340  4.9838  1.0000  2.9513  0.8197  20.785  2.4056 15.828  2.5894 4.956694       3.534373  
1 1 1 14 2  41 o 9.1025  2.5008 1.1820  0.7042  0.4865  1.1207  1.6359  0.9053  7.7923  3.4874 10.413  3.5853 -2.620425      5.001671  
1 1 1 14 3  0  o 216.926 1.7678 470.917 7.6685  470.917 7.6685  470.917 7.6685  216.926 1.7678 216.926 1.7678 0.000000       0.000000  
1 1 1 14 3  1  o 122.252 0.8280 149.840 2.0162  153.364 2.7488  145.735 2.9664  123.814 1.1100 120.689 1.2289 3.124466       1.656041  
1 1 1 14 3  2  o 133.380 0.8858 178.192 2.3461  179.641 3.1425  176.366 3.5264  133.999 1.1726 132.762 1.3281 1.236099       1.771660  
1 1 1 14 3  3  o 71.085  0.8092 50.527  1.1478  50.167  1.5687  50.942  1.6840  70.813  1.1076 71.356  1.1800 -0.5430069     1.618403  
1 1 1 14 3  4  o 65.935  0.7454 43.114  0.9479  42.109  1.1854  44.897  1.5785  64.882  0.9135 66.988  1.1782 -2.106361      1.490858  
1 1 1 14 3  5  o 144.806 1.0127 209.775 2.9319  212.535 4.2084  207.171 4.0871  145.730 1.4439 143.881 1.4203 1.848846       2.025352  
1 1 1 14 3  6  o 163.401 1.1210 267.231 3.6629  265.741 5.1341  268.776 5.2275  162.938 1.5755 163.864 1.5951 -0.9257202     2.241958  
1 1 1 14 3  7  o 60.793  0.8069 36.823  0.9767  35.441  1.3108  38.547  1.4644  59.518  1.1012 62.068  1.1796 -2.550797      1.613762  
1 1 1 14 3  8  o 55.333  0.7538 30.648  0.8103  30.695  1.0306  30.572  1.3114  55.392  0.9302 55.274  1.1863 0.1180077      1.507512  
1 1 1 14 3  9  o 133.058 0.9039 176.341 2.3582  173.019 3.0345  181.408 3.7473  131.494 1.1538 134.623 1.3918 -3.129623      1.807865  
1 1 1 14 3  10 o 117.388 0.7620 137.841 1.7885  139.770 2.5650  136.015 2.4951  118.187 1.0851 116.590 1.0701 1.597404       1.523995  
1 1 1 14 3  11 o 114.827 0.7551 131.778 1.7325  135.509 2.5161  128.414 2.3892  116.370 1.0811 113.284 1.0545 3.085739       1.510212  
1 1 1 14 3  12 o 133.557 0.9035 178.734 2.3943  180.104 3.1983  176.989 3.6111  134.147 1.1921 132.966 1.3579 1.181580       1.806924  
1 1 1 14 3  13 o 26.496  1.0704 7.4001  0.5163  8.0380  0.6296  6.0898  0.9024  28.341  1.1108 24.652  1.8302 3.688511       2.140897  
1 1 1 14 3  14 o 100.216 0.7589 100.398 1.5021  99.828  1.9719  101.187 2.3187  99.883  0.9871 100.549 1.1530 -0.6658020     1.517832  
1 1 1 14 3  15 o 42.144  0.7755 17.789  0.6528  18.810  0.9234  16.769  0.9231  43.354  1.0650 40.934  1.1276 2.420528       1.550989  
1 1 1 14 3  16 o 81.963  0.7100 67.193  1.1411  67.054  1.4746  67.401  1.8017  81.863  0.9006 82.063  1.0978 -0.2002106     1.419951  
1 1 1 14 3  17 o 60.062  0.6842 36.049  0.8070  35.831  1.0450  36.372  1.2702  59.841  0.8732 60.283  1.0535 -0.4423256     1.368339  
1 1 1 14 3  18 o 67.005  0.9369 44.929  1.2540  45.517  1.8241  44.402  1.7268  67.419  1.3528 66.591  1.2966 0.8274841      1.873804  
1 1 1 14 3  19 o 34.501  1.1049 12.305  0.7309  10.398  1.1611  13.557  0.9407  32.206  1.8026 36.797  1.2783 -4.590664      2.209860  
1 1 1 14 3  20 o 11.590  2.1604 1.3727  0.5012  1.2201  0.6482  1.5998  0.7905  10.822  2.9250 12.357  3.1803 -1.534840      4.320887  
1 1 1 14 3  21 o 89.671  0.7326 80.589  1.2705  80.890  1.6055  80.085  2.0780  89.906  0.8929 89.435  1.1617 0.4715042      1.465227  
1 1 1 14 3  22 o 68.969  0.7042 47.730  0.9403  48.059  1.1911  47.185  1.5320  69.296  0.8594 68.643  1.1159 0.6523895      1.408461  
1 1 1 14 3  23 o 77.613  0.6865 60.297  1.0653  60.146  1.4877  60.455  1.5260  77.514  0.9596 77.711  0.9818 -0.1971436     1.372934  
1 1 1 14 3  24 o 33.763  0.9448 11.391  0.6326  11.156  0.8380  11.703  0.9647  33.363  1.2559 34.163  1.4118 -0.7994995     1.889592  
1 1 1 14 3  25 o 44.112  0.8794 19.472  0.7751  20.727  1.1211  18.323  1.0728  45.472  1.2327 42.753  1.2547 2.719257       1.758893  
1 1 1 14 3  26 o 45.632  0.7831 20.868  0.7147  20.703  1.0062  21.037  1.0153  45.449  1.1069 45.814  1.1080 -0.3648605     1.566200  
1 1 1 14 3  27 o 27.571  1.2251 7.6481  0.6755  7.8202  0.9595  7.4791  0.9510  27.880  1.7208 27.263  1.7442 0.6170254      2.450138  
1 1 1 14 3  28 o 20.354  1.4692 4.1931  0.5900  4.2264  0.7755  4.1474  0.9092  20.468  1.8943 20.240  2.2462 0.2280807      2.938322  
1 1 1 14 3  29 o 46.739  0.7810 21.932  0.7300  22.022  1.0283  21.840  1.0366  46.837  1.0978 46.641  1.1113 0.1955719      1.562037  
1 1 1 14 3  30 f 55.168  0.7446 30.556  0.8214  29.909  1.1467  31.237  1.1771  54.570  1.0507 55.767  1.0554 -1.197449      1.489233  
1 1 1 14 3  31 o 29.434  1.0192 8.7480  0.5998  8.4912  0.8466  9.0069  0.8499  28.996  1.4599 29.871  1.4226 -0.8749084     2.038424  
1 1 1 14 3  32 o 23.533  1.2033 5.6434  0.5661  5.4563  0.8022  5.8289  0.7989  23.136  1.7337 23.929  1.6692 -0.7935505     2.406634  
1 1 1 14 3  33 o 26.807  1.3277 7.3358  0.6702  7.2290  0.8179  7.5540  1.1690  26.635  1.5354 26.980  2.1665 -0.3443356     2.655402  
1 1 1 14 3  34 o 27.063  1.1795 7.6489  0.6252  8.4816  0.8367  6.5962  0.9407  28.844  1.4504 25.282  1.8605 3.562426       2.359071  
1 1 1 14 3  35 o 12.904  2.0997 1.8853  0.5309  1.8838  0.7424  1.8869  0.7594  12.911  2.9401 12.897  2.9984 0.1458931E-01  4.199335  
1 1 1 14 3  36 o 35.352  0.9401 12.834  0.6647  12.959  0.9385  12.708  0.9415  35.531  1.3206 35.173  1.3384 0.3581696      1.880279  
1 1 1 14 3  37 o 21.577  1.6228 4.7104  0.6725  6.4560  1.1681  3.8450  0.8225  24.273  2.4063 18.882  2.1779 5.391003       3.245541  
1 1 1 14 3  38 o 21.504  1.4563 4.9801  0.6206  5.1701  0.9494  4.8383  0.8202  21.762  2.1813 21.247  1.9301 0.5154076      2.912620  
1 1 1 14 3  39 o 11.713  2.3038 1.8029  0.5608  1.6615  0.7970  1.9415  0.7893  11.188  3.3231 12.238  3.1917 -1.050666      4.607628  
1 1 1 14 3  40 o 7.2033  2.1678 0.3689  0.5552  0.6121  0.7855  0.1260  0.7848  7.7498  3.1754 6.6568  2.9520 1.093089       4.335616  
1 1 1 14 3  41 o 8.7290  2.4385 1.0544  0.6333  1.1634  0.8796  0.9371  0.9127  9.0191  3.4625 8.4388  3.4344 0.5803175      4.876903  
1 1 1 14 4  0  o 90.945  0.9029 82.747  1.6420  82.747  1.6420  82.747  1.6420  90.945  0.9029 90.945  0.9029 0.000000       0.000000  
1 1 1 14 4  1  o 89.372  0.6919 79.925  1.2199  80.048  1.5993  79.754  1.8865  89.457  0.8939 89.288  1.0564 0.1693649      1.383870  
1 1 1 14 4  2  o 70.866  0.6363 49.835  0.8804  48.465  1.1214  52.035  1.4213  69.609  0.8055 72.123  0.9853 -2.514374      1.272657  
1 1 1 14 4  3  o 80.937  0.6554 65.776  1.0542  68.050  1.4281  63.053  1.5627  82.481  0.8657 79.392  0.9842 3.089371       1.310730  
1 1 1 14 4  4  f 179.032 1.0518 320.772 3.7660  319.505 5.2968  322.068 5.3555  178.675 1.4823 179.389 1.4927 -0.7142487     2.103619  
1 1 1 14 4  5  o 42.320  0.6507 18.069  0.5428  18.943  0.7196  16.916  0.8267  43.518  0.8267 41.121  1.0052 2.397514       1.301491  
1 1 1 14 4  6  o 108.804 0.7142 118.407 1.5539  119.745 2.2226  117.128 2.1734  109.405 1.0158 108.204 1.0043 1.201477       1.428441  
1 1 1 14 4  7  o 53.183  0.6104 28.210  0.6438  28.910  0.9818  27.682  0.8527  53.759  0.9131 52.607  0.8104 1.152119       1.220898  
1 1 1 14 4  8  o 74.202  0.6778 55.079  1.0056  55.254  1.4378  54.912  1.4070  74.317  0.9674 74.087  0.9496 0.2300339      1.355539  
1 1 1 14 4  9  o 89.202  0.9070 79.465  1.6159  82.778  2.3635  76.557  2.2141  90.942  1.2995 87.461  1.2658 3.481834       1.814059  
1 1 1 14 4  10 o 51.681  0.7738 26.937  0.7923  28.684  1.0726  24.839  1.1754  53.543  1.0016 49.820  1.1796 3.722893       1.547501  
1 1 1 14 4  11 o 102.739 0.7536 105.650 1.5346  105.835 2.0387  105.408 2.3310  102.847 0.9911 102.631 1.1356 0.2168427      1.507300  
1 1 1 14 4  12 o 104.834 0.7856 110.222 1.6309  111.757 2.1682  108.223 2.4752  105.682 1.0258 103.986 1.1901 1.695580       1.571219  
1 1 1 14 4  13 o 78.992  0.6802 62.533  1.0699  61.296  1.5796  63.581  1.4544  78.267  1.0091 79.717  0.9122 -1.450287      1.360324  
1 1 1 14 4  14 o 86.046  0.7021 74.268  1.1905  75.187  1.5609  72.990  1.8407  86.688  0.9003 85.403  1.0777 1.285652       1.404263  
1 1 1 14 4  15 o 8.0268  2.0538 0.5239  0.4138  0.4876  0.5219  0.5854  0.6790  7.5802  2.7110 8.4734  3.0860 -0.8931890     4.107652  
1 1 1 14 4  16 f 33.080  0.8757 10.911  0.5781  10.275  0.7867  11.657  0.8523  32.037  1.2277 34.122  1.2489 -2.085327      1.751316  
1 1 1 14 4  17 o 33.876  0.7992 11.582  0.5140  11.796  0.6371  11.183  0.8699  34.333  0.9279 33.418  1.3015 0.9149208      1.598369  
1 1 1 14 4  18 o 96.335  0.7334 92.698  1.3567  92.231  1.6940  93.532  2.2655  96.008  0.8822 96.661  1.1719 -0.6529541     1.466838  
1 1 1 14 4  19 o 117.155 0.8592 137.523 1.9938  138.214 2.6465  136.616 3.0320  117.505 1.1261 116.804 1.2979 0.7008438      1.718334  
1 1 1 14 4  20 o 32.544  0.9995 10.567  0.6490  11.624  0.9505  9.6436  0.8883  34.063  1.3952 31.024  1.4317 3.038687       1.999096  
1 1 1 14 4  21 o 33.417  0.8760 10.900  0.5644  10.189  0.6999  12.222  0.9544  31.903  1.0969 34.930  1.3662 -3.027189      1.752023  
1 1 1 14 4  22 o 44.465  0.7928 19.777  0.6926  19.673  0.8977  19.929  1.0884  44.327  1.0126 44.603  1.2201 -0.2755318     1.585582  
1 1 1 14 4  23 o 14.539  1.9076 2.1236  0.5200  1.8921  0.6521  2.5279  0.8619  13.494  2.5102 15.584  2.8731 -2.090380      3.815243  
1 1 1 14 4  24 o 57.828  0.7952 33.508  0.9194  33.736  1.2876  33.270  1.3134  58.031  1.1094 57.625  1.1396 0.4054070      1.590405  
1 1 1 14 4  25 o 51.658  0.7854 26.765  0.8086  26.394  1.1897  27.085  1.1024  51.319  1.1591 51.996  1.0600 -0.6765099     1.570748  
1 1 1 14 4  26 o 43.303  0.7890 18.795  0.6833  19.166  0.9705  18.429  0.9621  43.728  1.1097 42.878  1.1219 0.8499641      1.578010  
1 1 1 14 4  27 o 47.987  0.8832 23.098  0.8472  23.005  1.1786  23.197  1.2186  47.889  1.2306 48.084  1.2672 -0.1949730     1.766372  
1 1 1 14 4  28 f 9.4626  2.3528 0.7334  0.5635  0.3640  0.7444  1.2295  0.8625  7.9434  3.1509 10.982  3.4948 -3.038368      4.705512  
1 1 1 14 4  29 o 19.044  1.4229 3.6768  0.5414  3.8805  0.7688  3.4763  0.7627  19.574  1.9639 18.514  2.0597 1.059175       2.845897  
1 1 1 14 4  30 o 47.046  0.7799 22.243  0.7338  22.303  1.0357  22.183  1.0400  47.110  1.0992 46.982  1.1068 0.1284904      1.559876  
1 1 1 14 4  31 o 37.550  0.8690 14.187  0.6514  15.406  0.9368  13.047  0.9064  39.115  1.1975 35.984  1.2595 3.131626       1.737923  
1 1 1 14 4  32 o 31.490  1.1399 10.084  0.6891  10.063  0.8614  10.121  1.1483  31.522  1.3664 31.459  1.8250 0.6321907E-01  2.279829  
1 1 1 14 4  33 o 8.1954  2.2844 0.4237  0.5920  0.8716  0.7355  -0.4005 0.9977  9.2665  3.2276 7.1243  3.2338 2.142196       4.568897  
1 1 1 14 4  34 o 11.136  2.1347 1.3751  0.5147  1.9743  0.7349  0.7980  0.7212  13.335  2.8400 8.9377  3.1879 4.397302       4.269428  
1 1 1 14 4  35 o 24.283  1.1985 6.0874  0.5819  6.0365  0.8122  6.1411  0.8341  24.186  1.6791 24.380  1.7105 -0.1944599     2.396924  
1 1 1 14 4  36 o 12.348  2.1456 1.7973  0.5407  2.4115  0.7808  1.2314  0.7495  14.505  2.7912 10.191  3.2592 4.313616       4.291109  
1 1 1 14 4  37 o 10.108  2.1383 1.1299  0.5809  -0.1086 0.8680  2.1346  0.7818  6.8027  3.0562 13.412  2.9915 -6.609783      4.276680  
1 1 1 14 4  38 o 6.7488  2.1798 -0.2240 0.6227  0.0410  1.0590  -0.3641 0.7698  7.5541  3.3852 5.9435  2.7473 1.610586       4.359685  
1 1 1 14 4  39 f 7.1015  2.1098 0.2302  0.5448  -0.3703 0.7684  0.8375  0.7726  5.7845  2.7008 8.4184  3.2419 -2.633957      4.219540  
1 1 1 14 4  40 f 10.295  2.4109 1.4962  0.5889  1.6918  0.7800  1.2368  0.8981  11.140  3.2818 9.4496  3.5326 1.690208       4.821758  
1 1 1 14 4  41 o 8.1492  2.3317 0.7715  0.6233  1.3248  0.8763  0.2048  0.8869  9.4397  3.4971 6.8588  3.0849 2.580863       4.663323  
1 1 1 14 5  0  o 10.655  2.4815 1.3047  0.4593  1.3047  0.4593  1.3047  0.4593  10.655  2.4815 10.655  2.4815 0.000000       0.000000  
1 1 1 14 5  1  o 53.873  0.5457 29.029  0.5879  29.117  0.8343  28.942  0.8286  53.954  0.7732 53.792  0.7702 0.1624832      1.091320  
1 1 1 14 5  2  o 83.367  0.6070 69.517  1.0120  69.308  1.4246  69.730  1.4378  83.241  0.8557 83.493  0.8610 -0.2528229     1.213933  
1 1 1 14 5  3  o 87.685  0.6248 76.907  1.0956  76.612  1.5411  77.208  1.5580  87.516  0.8805 87.855  0.8867 -0.3390961     1.249566  
1 1 1 14 5  4  o 63.047  0.6485 39.594  0.8117  38.440  1.0778  41.108  1.2340  61.991  0.8693 64.104  0.9625 -2.112579      1.296937  
1 1 1 14 5  5  o 69.442  0.6092 48.157  0.8378  47.672  1.1074  48.804  1.2811  69.036  0.8020 69.848  0.9171 -0.8120880     1.218302  
1 1 1 14 5  6  o 32.059  0.6899 10.280  0.4384  10.267  0.5821  10.297  0.6663  32.037  0.9085 32.082  1.0384 -0.4509354E-01 1.379715  
1 1 1 14 5  7  o 77.432  0.6384 59.988  0.9808  60.049  1.3079  59.911  1.4826  77.478  0.8441 77.386  0.9580 0.9268188E-01  1.276757  
1 1 1 14 5  8  o 52.767  0.6956 27.306  0.6886  26.326  0.8322  29.433  1.2262  51.300  0.8111 54.235  1.1304 -2.934628      1.391299  
1 1 1 14 5  9  o 99.531  0.8829 98.870  1.7242  100.567 2.7269  97.739  2.2255  100.233 1.3603 98.829  1.1260 1.403961       1.765810  
1 1 1 14 5  10 o 24.770  1.0369 6.0811  0.5110  6.9655  0.7661  5.3723  0.6859  26.376  1.4522 23.164  1.4805 3.212536       2.073833  
1 1 1 14 5  11 o 28.408  0.8057 8.0786  0.4571  8.0292  0.6635  8.1232  0.6306  28.325  1.1713 28.491  1.1066 -0.1665001     1.611347  
1 1 1 14 5  12 o 80.973  0.6738 65.699  1.0871  64.414  1.5991  66.803  1.4824  80.234  0.9965 81.713  0.9071 -1.479027      1.347511  
1 1 1 14 5  13 o 40.292  0.7080 16.604  0.5501  17.798  0.7062  14.763  0.8771  42.178  0.8372 38.406  1.1419 3.771347       1.415941  
1 1 1 14 5  14 o 43.312  0.6724 18.895  0.5478  19.143  0.6716  18.401  0.9468  43.745  0.7676 42.880  1.1041 0.8653374      1.344703  
1 1 1 14 5  15 o 59.333  0.6380 35.570  0.7214  36.406  0.8992  34.059  1.2084  60.326  0.7453 58.339  1.0357 1.987820       1.275982  
1 1 1 14 5  16 o 121.990 0.8243 149.451 1.9457  150.899 2.4644  147.055 3.1700  122.793 1.0035 121.186 1.3079 1.606789       1.648528  
1 1 1 14 5  17 o 33.600  0.8527 11.108  0.5619  10.380  0.7174  12.264  0.9038  32.203  1.1139 34.997  1.2912 -2.794186      1.705338  
1 1 1 14 5  18 o 56.287  0.6711 31.543  0.7190  31.186  0.8870  32.226  1.2278  55.831  0.7944 56.743  1.0819 -0.9119110     1.342259  
1 1 1 14 5  19 o 60.262  0.6797 36.514  0.7882  36.983  0.9915  35.709  1.2994  60.797  0.8154 59.727  1.0878 1.069450       1.359465  
1 1 1 14 5  20 o 34.337  0.8999 11.963  0.6086  12.969  0.8156  10.701  0.9141  35.990  1.1331 32.683  1.3984 3.307758       1.799821  
1 1 1 14 5  21 o 85.476  0.8193 73.151  1.4003  73.541  2.0023  72.778  1.9590  85.698  1.1682 85.254  1.1489 0.4439011      1.638534  
1 1 1 14 5  22 o 103.477 0.7814 107.453 1.5662  108.142 1.9854  106.317 2.5484  103.936 0.9551 103.018 1.2369 0.9179382      1.562719  
1 1 1 14 5  23 o 34.617  1.0100 11.558  0.6346  10.979  0.7448  13.092  1.2122  33.110  1.1248 36.123  1.6779 -3.013371      2.020035  
1 1 1 14 5  24 o 16.587  2.0753 3.0635  0.6111  3.4655  0.7491  2.2640  1.0565  18.559  2.0182 14.616  3.6269 3.942821       4.150606  
1 1 1 14 5  25 o 45.612  0.7626 20.854  0.6952  21.101  0.9681  20.591  0.9989  45.893  1.0548 45.331  1.1017 0.5621185      1.525237  
1 1 1 14 5  26 o 28.263  1.0247 8.0089  0.5788  7.6911  0.8000  8.3578  0.8383  27.676  1.4454 28.850  1.4528 -1.173967      2.049353  
1 1 1 14 5  27 o 7.6137  2.2469 0.0646  0.5710  0.4189  0.8735  -0.1997 0.7544  8.5897  3.4114 6.6377  2.9252 1.951935       4.493824  
1 1 1 14 5  28 o 26.077  1.3003 6.8728  0.6756  6.1350  0.9483  7.6332  0.9626  24.642  1.9241 27.511  1.7496 -2.868925      2.600588  
1 1 1 14 5  29 o 29.589  1.0039 8.8226  0.5915  7.7727  0.8263  9.9259  0.8470  27.773  1.4876 31.406  1.3485 -3.633268      2.007888  
1 1 1 14 5  30 o 8.8413  2.2060 0.6436  0.5187  1.1415  0.7332  0.1448  0.7340  10.424  3.2061 7.2591  3.0310 3.164526       4.412031  
1 1 1 14 5  31 o 20.377  1.4436 4.1966  0.5844  3.8844  0.7735  4.6119  0.8920  19.515  1.9817 21.239  2.0998 -1.723705      2.887276  
1 1 1 14 5  32 o 35.411  1.0884 12.961  0.7287  13.432  0.9047  12.091  1.2295  36.447  1.2411 34.376  1.7883 2.071114       2.176791  
1 1 1 14 5  33 o 9.9815  2.2561 1.0573  0.5175  1.3628  0.7507  0.7807  0.7144  11.053  3.2080 8.9100  3.1733 2.142852       4.512264  
1 1 1 14 5  34 o 9.7441  2.2888 1.0176  0.5251  1.2057  0.7518  0.8384  0.7337  10.402  3.2559 9.0865  3.2178 1.315218       4.577691  
1 1 1 14 5  35 o 27.987  1.0850 8.0534  0.6067  8.5205  0.8657  7.6025  0.8506  28.800  1.5030 27.174  1.5651 1.625929       2.169941  
1 1 1 14 5  36 o 13.531  2.0759 2.1383  0.5456  2.0831  0.7765  2.1921  0.7668  13.321  2.9886 13.742  2.8821 -0.4209700     4.151896  
1 1 1 14 5  37 o 18.294  1.5479 3.6375  0.5661  3.5771  0.7881  3.7018  0.8138  18.150  2.1711 18.439  2.2068 -0.2893200     3.095705  
1 1 1 14 5  38 o 29.031  1.3223 8.7893  0.7332  9.7994  1.2608  8.2730  0.9013  30.012  2.1005 28.050  1.6066 1.961954       2.644503  
1 1 1 14 5  39 o 10.959  2.2400 1.5545  0.5491  0.9660  0.7614  2.1926  0.7928  8.8024  3.2600 13.115  3.0730 -4.312844      4.480096  
1 1 1 14 5  40 o 6.6248  2.1317 -0.0131 0.6216  -0.1993 0.8548  0.1958  0.9055  6.2344  2.8868 7.0152  3.1373 -0.7807822     4.263381  
1 1 1 14 5  41 o 7.7285  2.2326 0.6639  0.5834  0.0977  0.8750  1.1170  0.7828  6.6115  3.0083 8.8456  3.2997 -2.234156      4.465165  
1 1 1 14 6  0  o 53.320  0.7624 28.451  0.8127  28.451  0.8127  28.451  0.8127  53.320  0.7624 53.320  0.7624 0.000000       0.000000  
1 1 1 14 6  1  o 53.318  0.5394 28.434  0.5752  28.718  0.8151  28.153  0.8119  53.583  0.7606 53.053  0.7651 0.5302696      1.078874  
1 1 1 14 6  2  o 110.654 0.7638 122.577 1.6792  123.177 2.2516  121.825 2.5205  110.963 1.0146 110.346 1.1421 0.6166687      1.527678  
1 1 1 14 6  3  o 53.552  0.5668 28.745  0.6047  29.421  0.8252  27.961  0.8888  54.234  0.7608 52.870  0.8405 1.363876       1.133687  
1 1 1 14 6  4  o 83.753  0.6485 70.248  1.0807  70.969  1.4603  69.376  1.6068  84.230  0.8669 83.276  0.9648 0.9542923      1.297002  
1 1 1 14 6  5  o 105.774 0.7482 112.018 1.5725  111.218 2.3581  112.658 2.1102  105.431 1.1183 106.117 0.9943 -0.6863327     1.496407  
1 1 1 14 6  6  o 97.064  0.7126 94.113  1.3708  95.332  2.0907  93.194  1.8154  97.612  1.0709 96.517  0.9404 1.094673       1.425258  
1 1 1 14 6  7  o 7.5828  1.8400 0.4835  0.3507  0.7711  0.5047  0.2147  0.4878  8.7459  2.6539 6.4197  2.5494 2.326158       3.680028  
1 1 1 14 6  8  o 33.285  0.6819 11.054  0.4527  11.485  0.6694  10.691  0.6147  33.881  0.9878 32.689  0.9402 1.192276       1.363703  
1 1 1 14 6  9  o 78.729  0.6468 62.116  1.0153  60.568  1.4853  63.473  1.3911  77.806  0.9545 79.653  0.8732 -1.847061      1.293653  
1 1 1 14 6  10 o 82.106  0.7254 67.274  1.1874  65.328  1.6067  69.617  1.7626  80.803  0.9942 83.410  1.0566 -2.607063      1.450802  
1 1 1 14 6  11 o 52.889  0.7458 27.945  0.6481  27.910  0.7312  28.071  1.3993  52.823  0.6921 52.954  1.3213 -0.1314812     1.491571  
1 1 1 14 6  12 o 75.149  0.6369 56.501  0.9062  56.499  1.1145  56.507  1.5568  75.152  0.7415 75.146  1.0358 0.6881714E-02  1.273875  
1 1 1 14 6  13 o 82.281  0.8221 65.884  1.1938  63.884  1.3824  71.751  2.3672  79.908  0.8650 84.653  1.3982 -4.744934      1.644141  
1 1 1 14 6  14 o 80.576  0.6608 65.170  1.0172  65.676  1.2663  64.251  1.7079  81.025  0.7814 80.127  1.0658 0.8973770      1.321534  
1 1 1 14 6  15 o 30.950  0.8141 9.7429  0.4663  10.010  0.5655  9.1754  0.8239  31.630  0.8940 30.271  1.3609 1.359310       1.628250  
1 1 1 14 6  16 o 113.213 0.7911 128.327 1.7186  128.402 2.1470  128.193 2.8673  113.274 0.9477 113.150 1.2670 0.1239700      1.582228  
1 1 1 14 6  17 o 13.870  1.7077 1.9844  0.4326  2.0156  0.5288  1.9212  0.7519  14.178  1.8649 13.562  2.8613 0.6164951      3.415423  
1 1 1 14 6  18 o 56.847  0.8242 33.353  0.8824  35.669  1.1009  29.192  1.4756  59.704  0.9220 53.991  1.3665 5.713673       1.648446  
1 1 1 14 6  19 o 121.220 0.8398 146.682 1.9529  145.552 2.4343  148.723 3.2715  120.589 1.0093 121.852 1.3424 -1.262718      1.679517  
1 1 1 14 6  20 o 10.422  2.0193 1.1992  0.4642  1.6180  0.5789  0.4451  0.7768  12.481  2.4050 8.3625  3.2444 4.118070       4.038612  
1 1 1 14 6  21 o 70.078  0.8018 49.091  1.1223  50.843  1.6383  47.541  1.5407  71.253  1.1496 68.903  1.1180 2.349915       1.603606  
1 1 1 14 6  22 o 22.171  1.4474 4.9251  0.6409  5.2339  0.9357  4.6521  0.8797  22.823  2.0499 21.518  2.0441 1.305668       2.894866  
1 1 1 14 6  23 o 54.192  0.9862 29.405  1.0689  29.405  1.0689  ?       ?       54.192  0.9862 ?       ?      ?              ?         
1 1 1 14 6  24 o 67.112  0.7576 45.246  1.0049  45.980  1.3291  44.267  1.5352  67.758  0.9808 66.465  1.1549 1.293289       1.515182  
1 1 1 14 6  25 o 24.808  1.1823 6.0269  0.5697  5.5702  0.7134  6.8309  0.9465  23.554  1.5144 26.061  1.8160 -2.506960      2.364555  
1 1 1 14 6  26 o 27.154  1.0489 7.4080  0.5695  7.5091  0.8000  7.3041  0.8109  27.343  1.4628 26.964  1.5036 0.3792992      2.097752  
1 1 1 14 6  27 o 50.548  0.8117 25.699  0.8160  24.875  1.2091  26.388  1.1058  49.793  1.2141 51.303  1.0777 -1.509876      1.623473  
1 1 1 14 6  28 o 12.890  2.2583 1.7710  0.6095  2.5984  0.8686  0.9684  0.8554  15.695  2.8742 10.086  3.4839 5.609184       4.516503  
1 1 1 14 6  29 o 23.640  1.1905 5.6487  0.5616  5.1733  0.7875  6.1408  0.8012  22.619  1.7408 24.661  1.6245 -2.041943      2.381045  
1 1 1 14 6  30 o 19.376  1.5136 3.8329  0.5797  3.8509  0.7651  3.8086  0.8882  19.459  1.9660 19.292  2.3019 0.1668549      3.027177  
1 1 1 14 6  31 o 35.139  1.0895 12.839  0.7248  13.655  0.9083  11.407  1.2025  36.799  1.2341 33.479  1.7959 3.320335       2.179060  
1 1 1 14 6  32 o 36.142  0.8852 13.219  0.6398  13.161  0.9062  13.277  0.9035  36.060  1.2565 36.223  1.2472 -0.1622925     1.770393  
1 1 1 14 6  33 f 19.205  1.4275 3.8254  0.5465  3.4780  0.7723  4.1739  0.7735  18.300  2.1101 20.110  1.9233 -1.810596      2.855099  
1 1 1 14 6  34 o 40.229  0.8489 16.408  0.6829  16.886  0.9748  15.947  0.9569  40.807  1.1944 39.650  1.2067 1.156502       1.697828  
1 1 1 14 6  35 o 34.561  0.9387 12.224  0.6486  12.400  0.9089  12.042  0.9259  34.827  1.3049 34.294  1.3499 0.5331192      1.877447  
1 1 1 14 6  36 o 31.939  0.9894 10.517  0.6297  11.718  0.9018  9.3750  0.8796  33.761  1.3355 30.118  1.4603 3.643818       1.978854  
1 1 1 14 6  37 o 17.460  1.5789 3.3421  0.5506  3.1975  0.7844  3.4826  0.7730  17.039  2.3017 17.880  2.1618 -0.8405781     3.157730  
1 1 1 14 6  38 o 19.004  1.6594 3.9401  0.6218  4.9772  0.9528  3.1708  0.8207  21.219  2.2451 16.789  2.4440 4.430445       3.318717  
1 1 1 14 6  39 o 7.5294  2.2750 0.4252  0.6031  0.4249  0.9229  0.4253  0.7968  7.6638  3.3058 7.3949  3.1263 0.2688785      4.549917  
1 1 1 14 6  40 o 6.5692  2.1155 -0.0023 0.6123  -0.1358 0.8417  0.1479  0.8925  6.2682  2.8879 6.8702  3.0921 -0.6020384     4.230965  
1 1 1 14 6  41 o 7.0544  2.1440 0.4675  0.5462  0.5454  0.7609  0.3847  0.7844  7.2130  3.0525 6.8958  3.0115 0.3172889      4.287959  
1 1 1 14 7  0  o 72.862  1.1464 53.143  1.6697  53.143  1.6697  53.143  1.6697  72.862  1.1464 72.862  1.1464 0.000000       0.000000  
1 1 1 14 7  1  o 76.642  0.6436 58.762  0.9866  58.569  1.3954  58.954  1.3951  76.517  0.9118 76.768  0.9087 -0.2507401     1.287268  
1 1 1 14 7  2  o 79.500  0.6295 63.313  0.9968  62.204  1.4713  64.255  1.3553  78.854  0.9329 80.146  0.8455 -1.292152      1.259080  
1 1 1 14 7  3  o 76.113  0.7741 58.050  1.1550  57.525  1.8202  58.403  1.4945  75.821  1.2003 76.406  0.9780 -0.5851288     1.548295  
1 1 1 14 7  4  o 126.592 0.8464 160.439 2.1277  159.722 3.2029  161.005 2.8466  126.334 1.2676 126.850 1.1220 -0.5166626     1.692871  
1 1 1 14 7  5  o 53.736  0.5675 28.924  0.6085  28.224  0.8852  29.552  0.8379  53.117  0.8332 54.354  0.7708 -1.237350      1.135045  
1 1 1 14 7  6  o 121.788 0.7694 148.303 1.8727  145.752 2.5896  151.099 2.7115  120.692 1.0728 122.883 1.1033 -2.191658      1.538886  
1 1 1 14 7  7  o 76.607  0.5903 58.704  0.9042  58.515  1.2642  58.901  1.2937  76.481  0.8265 76.732  0.8430 -0.2509232     1.180536  
1 1 1 14 7  8  o 35.000  0.6256 12.295  0.4364  13.264  0.6111  11.288  0.6234  36.412  0.8392 33.589  0.9280 2.823196       1.251163  
1 1 1 14 7  9  o 98.652  0.6740 97.320  1.3293  99.257  1.9113  95.505  1.8499  99.602  0.9595 97.702  0.9467 1.899933       1.347923  
1 1 1 14 7  10 o 27.131  0.8151 7.2756  0.4084  7.1340  0.4886  7.6036  0.7437  26.703  0.9149 27.560  1.3492 -0.8567333     1.630212  
1 1 1 14 7  11 o 124.873 0.9968 156.210 2.2937  156.343 2.7534  155.910 4.1462  124.990 1.1014 124.756 1.6617 0.2334366      1.993595  
1 1 1 14 7  12 o 110.345 0.7623 122.205 1.6153  123.132 2.0236  120.576 2.6818  110.935 0.9120 109.755 1.2217 1.180458       1.524601  
1 1 1 14 7  13 o 104.777 0.9348 111.018 1.9190  116.019 2.5080  103.954 2.9804  107.666 1.1647 101.889 1.4626 5.776901       1.869667  
1 1 1 14 7  14 o 86.739  0.6839 75.426  1.1282  75.747  1.3957  74.823  1.9161  87.013  0.8020 86.464  1.1080 0.5492172      1.367825  
1 1 1 14 7  15 o 101.456 0.7407 102.705 1.4327  101.987 1.7724  104.060 2.4334  100.959 0.8778 101.953 1.1934 -0.9947815     1.481467  
1 1 1 14 7  16 o 123.273 0.8359 152.277 1.9812  152.665 2.4828  151.598 3.2873  123.508 1.0051 123.038 1.3359 0.4700165      1.671799  
1 1 1 14 7  17 o 111.945 0.7931 125.104 1.6973  124.311 2.1070  126.569 2.8643  111.457 0.9452 112.434 1.2738 -0.9766846     1.586192  
1 1 1 14 7  18 o 83.604  0.6983 70.174  1.1208  70.749  1.4038  69.162  1.8616  84.088  0.8347 83.120  1.1198 0.9680252      1.396686  
1 1 1 14 7  19 o 78.225  0.6900 61.365  1.0372  61.681  1.2997  60.811  1.7211  78.512  0.8277 77.937  1.1041 0.5747223      1.379932  
1 1 1 14 7  20 o 81.224  0.8357 65.412  1.1826  64.752  1.3663  67.383  2.3610  80.442  0.8493 82.007  1.4395 -1.565758      1.671353  
1 1 1 14 7  21 o 61.672  0.7018 38.374  0.8344  39.229  1.0548  36.944  1.3639  62.607  0.8424 60.737  1.1228 1.870453       1.403685  
1 1 1 14 7  22 o 45.617  1.0924 20.857  0.9949  20.986  1.4525  20.744  1.3656  45.745  1.5876 45.488  1.5011 0.2578125      2.184879  
1 1 1 14 7  23 o 46.154  0.9891 21.353  0.8914  21.320  1.1428  21.405  1.4246  46.122  1.2389 46.186  1.5422 -0.6406403E-01 1.978222  
1 1 1 14 7  24 o 14.469  1.9437 2.2273  0.5278  2.4187  0.6683  1.9102  0.8604  15.495  2.1565 13.444  3.2345 2.051058       3.887493  
1 1 1 14 7  25 o 44.661  0.8124 19.962  0.6993  19.873  0.8776  20.118  1.1572  44.539  0.9852 44.783  1.2920 -0.2444649     1.624793  
1 1 1 14 7  26 o 29.622  1.0483 8.7498  0.6027  8.5547  0.7610  9.0781  0.9870  29.197  1.3032 30.047  1.6425 -0.8492851     2.096695  
1 1 1 14 7  27 o 20.376  1.3445 4.1858  0.5468  3.8284  0.7619  4.5652  0.7851  19.475  1.9562 21.278  1.8449 -1.802574      2.688907  
1 1 1 14 7  28 o 24.132  1.3534 5.8938  0.6530  6.0558  0.9211  5.7301  0.9258  24.470  1.8820 23.794  1.9454 0.6763401      2.706749  
1 1 1 14 7  29 o 25.274  1.2706 6.7296  0.6160  8.0065  0.8214  5.0882  0.9313  28.179  1.4575 22.368  2.0817 5.810713       2.541254  
1 1 1 14 7  30 o 50.179  0.9121 25.228  0.8623  24.947  1.0527  25.800  1.5031  49.820  1.0565 50.538  1.4871 -0.7181244     1.824157  
1 1 1 14 7  31 o 28.611  1.0345 8.2950  0.5919  8.4182  0.8328  8.1693  0.8412  28.830  1.4443 28.392  1.4815 0.4386768      2.069059  
1 1 1 14 7  32 o 33.085  0.9323 11.094  0.6164  10.513  0.8640  11.697  0.8797  32.194  1.3418 33.976  1.2946 -1.781326      1.864511  
1 1 1 14 7  33 o 11.712  2.1267 1.5354  0.5116  1.9771  0.7301  1.1093  0.7172  13.370  2.8184 10.055  3.1855 3.315578       4.253314  
1 1 1 14 7  34 o 9.3615  2.2114 0.8859  0.5176  1.3884  0.7350  0.3915  0.7291  11.049  3.1637 7.6740  3.0907 3.374980       4.422836  
1 1 1 14 7  35 o 10.344  2.2655 1.2550  0.5164  1.2419  0.7199  1.2688  0.7411  10.297  3.1787 10.391  3.2289 -0.9368420E-01 4.531035  
1 1 1 14 7  36 o 6.6088  2.0250 -0.0090 0.5068  -0.3584 0.6950  0.3878  0.7407  5.7146  2.6294 7.5030  3.0804 -1.788384      4.050006  
1 1 1 14 7  37 o 15.033  1.8912 2.6316  0.5464  3.1685  0.7656  2.0741  0.7801  16.986  2.2536 13.080  3.0377 3.905747       3.782354  
1 1 1 14 7  38 o 6.1515  1.9456 -0.2168 0.5192  -0.8085 0.7363  0.3683  0.7321  5.1094  2.4579 7.1937  3.0167 -2.084268      3.891227  
1 1 1 14 7  39 o 7.4968  2.3216 0.2595  0.6875  -0.2967 1.0466  0.6817  0.9118  6.7918  3.1638 8.2018  3.3984 -1.410005      4.643115  
1 1 1 14 7  40 o 12.593  2.4748 2.2810  0.6461  2.1978  0.9084  2.3663  0.9192  12.325  3.5133 12.862  3.4864 -0.5363235     4.949571  
1 1 1 14 8  0  o 41.968  0.8027 17.635  0.6732  17.635  0.6732  17.635  0.6732  41.968  0.8027 41.968  0.8027 0.000000       0.000000  
1 1 1 14 8  1  o 23.757  0.7438 5.6389  0.3530  5.2669  0.4899  6.0407  0.5091  22.944  1.0675 24.571  1.0360 -1.627926      1.487560  
1 1 1 14 8  2  o 32.859  0.6190 10.826  0.4039  10.581  0.6048  11.023  0.5426  32.521  0.9299 33.196  0.8173 -0.6743469     1.238026  
1 1 1 14 8  3  f 78.799  0.7783 62.376  1.2118  60.467  1.8483  63.816  1.6047  77.733  1.1889 79.864  1.0047 -2.131378      1.556535  
1 1 1 14 8  4  o 96.502  0.6961 93.029  1.3318  94.255  2.0277  92.100  1.7662  97.057  1.0446 95.948  0.9204 1.109741       1.392229  
1 1 1 14 8  5  o 97.635  0.7341 94.968  1.3979  97.223  2.2533  93.557  1.7823  98.567  1.1430 96.703  0.9216 1.864273       1.468249  
1 1 1 14 8  6  o 101.820 0.6784 103.714 1.3814  104.603 1.9694  102.853 1.9383  102.249 0.9630 101.391 0.9559 0.8584824      1.356861  
1 1 1 14 8  7  o 112.624 0.7271 126.917 1.6377  127.325 2.3201  126.512 2.3121  112.804 1.0284 112.444 1.0281 0.3606873      1.454144  
1 1 1 14 8  8  o 63.073  0.5928 39.850  0.6859  39.927  0.8207  39.669  1.2492  63.180  0.6495 62.966  0.9920 0.2147369      1.185652  
1 1 1 14 8  9  o 14.918  1.6191 2.7753  0.3324  3.0616  0.3704  1.5935  0.7527  17.491  1.0589 12.345  3.0601 5.146641       3.238134  
1 1 1 14 8  10 o 48.436  0.6098 23.126  0.5315  22.695  0.6244  24.260  1.0128  47.633  0.6555 49.238  1.0284 -1.605114      1.219566  
1 1 1 14 8  11 o 98.125  0.8708 96.020  1.5345  95.567  1.8063  97.193  2.9088  97.732  0.9241 98.518  1.4763 -0.7863693     1.741683  
1 1 1 14 8  12 o 8.0752  2.0850 0.5289  0.3704  0.5525  0.4101  0.4244  0.8622  7.5162  2.4118 8.6343  3.4018 -1.118114      4.170036  
1 1 1 14 8  13 o 40.048  0.7122 15.788  0.5494  15.123  0.6832  17.003  0.9242  38.879  0.8786 41.218  1.1211 -2.339375      1.424402  
1 1 1 14 8  14 o 103.584 0.7468 106.880 1.4634  105.841 1.7940  108.944 2.5295  102.850 0.8722 104.318 1.2124 -1.468979      1.493515  
1 1 1 14 8  15 o 21.306  1.1103 4.6407  0.4263  4.7684  0.5073  4.3336  0.7867  21.825  1.1622 20.788  1.8922 1.037264       2.220608  
1 1 1 14 8  16 o 72.941  0.7028 53.440  1.0124  54.542  1.3378  51.963  1.5488  73.829  0.9060 72.054  1.0747 1.775421       1.405692  
1 1 1 14 8  17 o 84.467  0.7310 71.626  1.2207  72.927  1.6167  69.902  1.8615  85.367  0.9469 83.567  1.1138 1.800499       1.461933  
1 1 1 14 8  18 f 41.520  0.7796 17.048  0.6324  16.327  0.8045  18.215  1.0234  40.388  0.9959 42.651  1.1997 -2.262867      1.559196  
1 1 1 14 8  19 o 29.973  0.9161 9.1724  0.5150  9.5294  0.6342  8.4810  0.8826  30.855  1.0278 29.092  1.5169 1.763226       1.832262  
1 1 1 14 8  20 o 56.795  0.8367 33.374  0.8683  35.123  1.0505  29.602  1.5427  59.240  0.8867 54.349  1.4193 4.890984       1.673462  
1 1 1 14 8  21 o 140.083 1.1041 196.451 2.8942  195.847 3.5165  197.720 5.0954  139.819 1.2575 140.348 1.8153 -0.5294952     2.208298  
1 1 1 14 8  22 o 34.298  1.2042 11.785  0.8260  11.785  0.8260  ?       ?       34.298  1.2042 ?       ?      ?              ?         
1 1 1 14 8  23 o 38.808  0.9918 15.114  0.7686  14.099  1.0826  16.146  1.0915  37.489  1.4438 40.126  1.3601 -2.636383      1.983570  
1 1 1 14 8  24 o 27.628  1.0656 7.4434  0.5706  6.8411  0.7113  8.5300  0.9554  26.115  1.3619 29.140  1.6393 -3.025654      2.131250  
1 1 1 14 8  25 o 9.5418  2.3059 0.8658  0.5229  0.9587  0.6611  0.7107  0.8545  9.7370  3.0544 9.3466  3.4552 0.3903627      4.611718  
1 1 1 14 8  26 o 37.348  0.9007 13.936  0.6505  13.762  0.8188  14.232  1.0712  37.050  1.1050 37.646  1.4227 -0.5954590     1.801380  
1 1 1 14 8  27 o 12.431  2.0937 1.7186  0.5333  2.1831  0.6846  1.0017  0.8504  14.665  2.3340 10.197  3.4766 4.468385       4.187372  
1 1 1 14 8  28 o 25.053  1.4922 6.5568  0.7163  7.1489  0.9184  5.6374  1.1445  26.601  1.7263 23.505  2.4346 3.096651       2.984488  
1 1 1 14 8  29 o 15.676  2.1122 2.7504  0.6079  3.1033  0.7580  2.1145  1.0176  17.445  2.1726 13.907  3.6229 3.537822       4.224351  
1 1 1 14 8  30 o 15.825  1.6512 2.5747  0.5210  2.8203  0.7398  2.3332  0.7337  16.593  2.2294 15.057  2.4363 1.535592       3.302378  
1 1 1 14 8  31 o 33.268  0.9233 11.212  0.6105  12.839  0.8750  9.6670  0.8523  35.647  1.2273 30.889  1.3797 4.757641       1.846538  
1 1 1 14 8  32 o 50.329  0.7617 25.574  0.7666  25.898  1.0789  25.245  1.0895  50.656  1.0649 50.002  1.0895 0.6534042      1.523492  
1 1 1 14 8  33 o 31.946  0.9521 10.378  0.6083  10.297  0.8538  10.461  0.8668  31.822  1.3415 32.070  1.3514 -0.2475433     1.904166  
1 1 1 14 8  34 o 7.4381  2.1330 0.3117  0.5049  0.5857  0.7214  0.0485  0.7070  8.1783  3.1368 6.6978  2.8913 1.480560       4.265994  
1 1 1 14 8  35 o 18.543  1.4542 3.6560  0.5352  3.1029  0.7403  4.2617  0.7747  17.008  2.1765 20.078  1.9293 -3.070641      2.908426  
1 1 1 14 8  36 o 18.388  1.5040 3.6387  0.5432  2.8334  0.7503  4.5256  0.7873  16.120  2.3272 20.657  1.9058 -4.536749      3.007948  
1 1 1 14 8  37 o 7.1826  2.1255 0.2808  0.5257  0.5950  0.7362  -0.0461 0.7508  7.9265  3.1369 6.4387  2.8688 1.487887       4.250909  
1 1 1 14 8  38 o 13.905  2.0601 2.3881  0.5543  2.3814  0.7684  2.3953  0.8003  13.942  2.8543 13.868  2.9714 0.7367611E-01  4.120184  
1 1 1 14 8  39 o 13.212  2.8908 2.4383  0.7748  3.4653  1.4751  2.0470  0.9105  14.319  4.5718 12.105  3.5391 2.213534       5.781559  
1 1 1 14 8  40 o 7.8742  2.3067 0.7056  0.5877  0.7924  0.9112  0.6438  0.7689  8.1258  3.3840 7.6226  3.1356 0.5031610      4.613389  
1 1 1 14 9  0  o 53.740  0.7186 28.899  0.7720  28.899  0.7720  28.899  0.7720  53.740  0.7186 53.740  0.7186 0.000000       0.000000  
1 1 1 14 9  1  o 58.319  0.5418 33.968  0.6281  33.545  0.8409  34.501  0.9448  57.910  0.7260 58.728  0.8044 -0.8175583     1.083612  
1 1 1 14 9  2  o 28.055  0.6254 7.8895  0.3489  8.0263  0.4710  7.7231  0.5193  28.325  0.8314 27.784  0.9345 0.5414867      1.250826  
1 1 1 14 9  3  o 108.810 0.7449 118.650 1.6165  121.188 2.2187  115.779 2.3599  110.055 1.0080 107.565 1.0970 2.489456       1.489771  
1 1 1 14 9  4  o 28.348  0.5959 7.9632  0.3354  7.4431  0.4435  8.6586  0.5128  27.277  0.8129 29.419  0.8715 -2.142185      1.191813  
1 1 1 14 9  5  o 70.222  0.5760 49.272  0.8047  49.872  1.2047  48.790  1.0812  70.606  0.8532 69.838  0.7741 0.7679520      1.151981  
1 1 1 14 9  6  o 88.482  0.7219 78.385  1.2720  78.857  1.7233  77.820  1.8854  88.777  0.9706 88.187  1.0690 0.5906754      1.443828  
1 1 1 14 9  7  f 9.4852  1.6545 0.9198  0.2606  0.9334  0.2876  0.8572  0.6170  9.6552  1.4891 9.3151  2.9551 0.3400087      3.309099  
1 1 1 14 9  8  f 25.916  0.7920 6.5329  0.3687  6.3065  0.4311  7.1498  0.7115  25.107  0.8586 26.725  1.3312 -1.617668      1.584034  
1 1 1 14 9  9  o 72.454  0.6085 53.006  0.8259  53.942  1.0099  51.117  1.4352  73.434  0.6876 71.473  1.0040 1.960701       1.216928  
1 1 1 14 9  10 o 40.966  0.6188 16.881  0.4419  16.976  0.5126  16.606  0.8716  41.197  0.6221 40.736  1.0699 0.4616508      1.237616  
1 1 1 14 9  11 o 30.758  1.0328 10.058  0.5546  10.782  0.6562  8.2477  1.0372  32.826  0.9996 28.689  1.8076 4.136612       2.065586  
1 1 1 14 9  12 o 19.097  1.3754 3.8070  0.4035  3.8975  0.4485  3.4218  0.9249  19.734  1.1363 18.460  2.5052 1.273708       2.750899  
1 1 1 14 9  13 o 20.883  1.0342 4.4866  0.3771  4.6195  0.4408  4.1235  0.7286  21.485  1.0259 20.282  1.7961 1.202442       2.068383  
1 1 1 14 9  14 o 97.089  0.7191 94.934  1.3394  96.496  1.6797  92.208  2.2194  98.204  0.8552 95.974  1.1563 2.229660       1.438164  
1 1 1 14 9  15 o 25.540  0.9310 6.5491  0.4324  6.5740  0.5145  6.4892  0.7983  25.630  1.0037 25.450  1.5684 0.1803188      1.862017  
1 1 1 14 9  16 o 56.578  0.6528 32.172  0.6896  32.427  0.8384  31.638  1.2124  56.933  0.7363 56.223  1.0782 0.7100410      1.305604  
1 1 1 14 9  17 f 41.690  0.7658 17.208  0.6204  16.629  0.7829  18.185  1.0169  40.763  0.9604 42.617  1.1931 -1.854855      1.531583  
1 1 1 14 9  18 o 53.264  0.6844 27.991  0.6815  27.287  0.8231  29.526  1.2154  52.222  0.7881 54.306  1.1191 -2.083912      1.368729  
1 1 1 14 9  19 o 44.268  0.7811 19.780  0.6808  20.638  0.8988  18.627  1.0427  45.407  0.9897 43.128  1.2088 2.279236       1.562255  
1 1 1 14 9  20 o 18.965  1.5957 3.8472  0.5178  4.0968  0.6056  3.1683  0.9986  20.214  1.4979 17.717  2.8181 2.496843       3.191400  
1 1 1 14 9  21 o 38.466  0.9562 14.449  0.6779  13.890  0.8065  15.796  1.2513  37.244  1.0827 39.688  1.5764 -2.443783      1.912423  
1 1 1 14 9  22 o 45.517  0.7754 20.807  0.6784  20.947  0.8507  20.561  1.1243  45.740  0.9299 45.295  1.2411 0.4449387      1.550825  
1 1 1 14 9  23 o 84.966  0.7831 72.388  1.3171  72.725  1.7442  71.942  2.0090  85.209  1.0235 84.724  1.1856 0.4844131      1.566264  
1 1 1 14 9  24 o 45.415  0.9308 20.664  0.8446  21.268  1.2278  20.122  1.1637  46.043  1.3334 44.788  1.2991 1.254250       1.861609  
1 1 1 14 9  25 o 21.191  1.3796 4.6361  0.5572  4.9348  0.7035  4.1331  0.9128  22.157  1.5875 20.225  2.2567 1.932514       2.759197  
1 1 1 14 9  26 o 35.226  0.9308 12.547  0.6341  12.818  0.8053  12.104  1.0288  35.750  1.1264 34.702  1.4823 1.047539       1.861693  
1 1 1 14 9  27 o 38.114  0.9329 14.417  0.6958  13.749  0.8871  15.486  1.1216  36.998  1.1988 39.230  1.4296 -2.232052      1.865705  
1 1 1 14 9  28 o 11.201  2.7875 0.5982  0.7320  0.0183  0.8386  2.4554  1.5006  7.4237  3.1752 14.978  4.5824 -7.554560      5.574960  
1 1 1 14 9  29 o 28.504  1.0248 8.2111  0.5831  8.4049  0.8055  7.9978  0.8450  28.867  1.3953 28.141  1.5014 0.7267590      2.049591  
1 1 1 14 9  30 o 18.582  1.4007 3.5261  0.5201  3.3308  0.7279  3.7299  0.7434  18.049  2.0165 19.114  1.9447 -1.065439      2.801426  
1 1 1 14 9  31 o 6.4395  1.9737 -0.1414 0.4890  -0.5556 0.6839  0.2917  0.6994  5.4912  2.5578 7.3879  3.0065 -1.896622      3.947317  
1 1 1 14 9  32 o 33.396  0.9156 11.301  0.6102  10.304  0.8483  12.370  0.8784  31.858  1.3314 34.934  1.2572 -3.076227      1.831194  
1 1 1 14 9  33 o 14.246  1.8891 2.2977  0.5208  1.0227  0.7241  3.6643  0.7496  9.7108  3.2080 18.782  1.9957 -9.070779      3.778128  
1 1 1 14 9  34 o 30.306  0.9899 9.4099  0.6000  9.3319  0.8431  9.4899  0.8540  30.180  1.3967 30.431  1.4032 -0.2511292     1.979855  
1 1 1 14 9  35 o 16.069  1.6407 2.8044  0.5261  2.9936  0.7426  2.6138  0.7455  16.662  2.2284 15.475  2.4086 1.187079       3.281322  
1 1 1 14 9  36 o 6.4126  1.9867 -0.0579 0.5031  -0.4719 0.7033  0.3760  0.7199  5.5058  2.5758 7.3194  3.0254 -1.813610      3.973415  
1 1 1 14 9  37 o 14.830  1.8724 2.5290  0.5427  2.3229  0.7558  2.7484  0.7798  14.027  2.7933 15.634  2.4941 -1.606676      3.744725  
1 1 1 14 9  38 o 13.277  2.2088 2.2162  0.5722  1.9194  0.7484  2.6337  0.8877  12.250  3.0605 14.305  3.1858 -2.054864      4.417671  
1 1 1 14 9  39 o 6.6169  2.1382 -0.3762 0.6588  0.6908  0.9888  -1.2280 0.8835  8.1100  3.4576 5.1239  2.5163 2.986097       4.276320  
1 1 1 14 9  40 o 8.8818  2.2090 0.9980  0.6364  -0.6154 1.0497  1.9357  0.8002  6.1332  2.9465 11.630  3.2919 -5.497074      4.417969  
1 1 1 14 10 0  f 45.875  0.8987 21.074  0.8238  21.074  0.8238  21.074  0.8238  45.875  0.8987 45.875  0.8987 0.000000       0.000000  
1 1 1 14 10 1  o 153.786 0.9179 236.697 2.8228  234.976 3.9554  238.483 4.0296  153.217 1.2908 154.354 1.3053 -1.137466      1.835757  
1 1 1 14 10 2  o 21.642  0.8947 4.5428  0.3803  5.4934  0.6125  3.9464  0.4852  23.427  1.3073 19.857  1.2217 3.569613       1.789315  
1 1 1 14 10 3  o 27.061  0.5255 7.3463  0.2830  7.5666  0.3851  7.0877  0.4173  27.504  0.7001 26.618  0.7838 0.8855457      1.050979  
1 1 1 14 10 4  o 13.918  1.6380 2.0361  0.4318  2.4978  0.5932  1.5154  0.6299  15.788  1.8786 12.047  2.6839 3.741179       3.276048  
1 1 1 14 10 5  f 42.841  0.7457 18.320  0.6348  17.980  0.8474  18.755  0.9584  42.390  0.9995 43.292  1.1069 -0.9018593     1.491383  
1 1 1 14 10 6  o 86.283  0.8260 74.373  1.4036  73.739  1.8281  75.283  2.1907  85.842  1.0648 86.724  1.2630 -0.8816605     1.651992  
1 1 1 14 10 7  o 78.704  1.0341 61.984  1.6278  61.984  1.6278  ?       ?       78.704  1.0341 ?       ?      ?              ?         
1 1 1 14 10 8  o 66.737  0.7663 44.664  1.0113  43.943  1.5440  45.205  1.3384  66.261  1.1651 67.214  0.9956 -0.9527512     1.532543  
1 1 1 14 10 9  o 16.634  1.6257 2.9136  0.5070  2.2999  0.7715  3.3802  0.6727  14.903  2.6866 18.366  1.8315 -3.463257      3.251476  
1 1 1 14 10 10 o 28.826  0.7232 8.4154  0.3187  8.4720  0.3521  8.1587  0.7502  29.103  0.6049 28.548  1.3139 0.5555382      1.446450  
1 1 1 14 10 11 f 61.572  0.6253 38.325  0.7298  39.206  0.9042  36.677  1.2363  62.604  0.7221 60.541  1.0211 2.063351       1.250643  
1 1 1 14 10 12 o 29.319  1.0569 8.7576  0.5344  8.9066  0.6185  8.3191  1.0613  29.832  1.0367 28.806  1.8422 1.025650       2.113843  
1 1 1 14 10 13 o 92.669  0.7000 85.872  1.2220  85.735  1.4945  86.149  2.1224  92.569  0.8072 92.768  1.1439 -0.1990967     1.400074  
1 1 1 14 10 14 o 63.268  0.6968 39.353  0.8602  37.055  1.0882  43.181  1.4044  60.854  0.8941 65.683  1.0690 -4.829391      1.393667  
1 1 1 14 10 15 o 83.546  0.6820 69.995  1.0768  70.296  1.3232  69.405  1.8525  83.823  0.7893 83.270  1.1124 0.5523987      1.363942  
1 1 1 14 10 16 o 35.143  0.8232 12.420  0.5608  12.597  0.7130  12.133  0.9079  35.477  1.0049 34.808  1.3041 0.6690178      1.646381  
1 1 1 14 10 17 o 28.933  0.9005 8.3865  0.4753  8.3903  0.5663  8.3775  0.8746  28.953  0.9779 28.913  1.5124 0.4011917E-01  1.801018  
1 1 1 14 10 18 o 70.447  0.8045 50.718  0.9845  51.819  1.1450  47.598  1.9279  71.964  0.7956 68.929  1.3985 3.034706       1.608930  
1 1 1 14 10 19 o 12.819  2.0747 1.4723  0.4730  1.1678  0.5459  2.3895  0.9474  10.557  2.5993 15.082  3.2343 -4.524773      4.149334  
1 1 1 14 10 20 o 10.128  2.2378 1.0797  0.5187  1.3745  0.6150  0.3534  0.9655  11.448  2.7223 8.8071  3.5526 2.640961       4.475698  
1 1 1 14 10 21 o 49.118  0.7713 23.786  0.7324  22.764  0.9153  25.605  1.2211  47.683  0.9598 50.554  1.2077 -2.871201      1.542651  
1 1 1 14 10 22 o 22.574  1.2498 5.2946  0.5265  5.6589  0.6512  4.6075  0.8943  23.754  1.3708 21.393  2.0903 2.360958       2.499638  
1 1 1 14 10 23 o 49.947  0.7654 24.855  0.7307  24.522  0.9054  25.475  1.2373  49.485  0.9148 50.409  1.2273 -0.9239082     1.530723  
1 1 1 14 10 24 o 58.021  0.8626 33.763  1.0002  33.788  1.4421  33.740  1.3884  58.038  1.2424 58.004  1.1968 0.3414154E-01  1.725116  
1 1 1 14 10 25 f 30.014  1.0781 9.0387  0.6426  8.9391  0.8572  9.1665  0.9710  29.834  1.4367 30.194  1.6079 -0.3607121     2.156227  
1 1 1 14 10 26 o 28.047  1.2536 8.0592  0.6558  8.2992  0.8018  7.5741  1.1399  28.733  1.3953 27.361  2.0832 1.372126       2.507275  
1 1 1 14 10 27 o 26.572  1.3073 7.1146  0.6495  7.0652  0.7884  7.2190  1.1461  26.482  1.4885 26.661  2.1494 -0.1797123     2.614511  
1 1 1 14 10 28 o 51.804  1.0764 26.964  1.1153  26.964  1.1153  ?       ?       51.804  1.0764 ?       ?      ?              ?         
1 1 1 14 10 29 o 10.557  2.4329 1.0526  0.5488  0.8755  0.6522  1.4822  1.0157  9.2893  3.0446 11.824  3.7956 -2.534553      4.865849  
1 1 1 14 10 30 o 19.704  1.3437 3.9926  0.5222  4.8193  0.7476  3.2053  0.7296  21.746  1.7190 17.662  2.0656 4.084576       2.687334  
1 1 1 14 10 31 o 14.176  1.8088 2.1564  0.4987  1.8440  0.7041  2.4709  0.7065  12.955  2.7972 15.398  2.2941 -2.442721      3.617620  
1 1 1 14 10 32 o 27.827  1.0411 7.9083  0.5772  8.7687  0.8212  7.0683  0.8114  29.351  1.3989 26.302  1.5424 3.048780       2.082277  
1 1 1 14 10 33 o 26.297  1.0800 7.0814  0.5661  6.3428  0.7894  7.8635  0.8123  24.861  1.5877 27.734  1.4644 -2.873260      2.159959  
1 1 1 14 10 34 f 11.022  2.1626 1.4204  0.5085  1.0090  0.7156  1.8400  0.7227  9.4400  3.1892 12.604  2.9216 -3.163690      4.325175  
1 1 1 14 10 35 o 6.9318  2.0587 0.1483  0.5060  0.5589  0.7059  -0.2856 0.7256  7.8834  3.0857 5.9801  2.7260 1.903268       4.117324  
1 1 1 14 10 36 f 12.272  2.1188 1.8449  0.5237  2.2398  0.7295  1.4250  0.7523  13.840  2.7328 10.703  3.2386 3.136991       4.237518  
1 1 1 14 10 37 o 15.961  1.6932 2.8670  0.5394  2.6378  0.7523  3.1095  0.7738  15.251  2.4663 16.671  2.3207 -1.420732      3.386467  
1 1 1 14 10 38 o 5.5930  1.8903 -0.7414 0.5991  -0.8958 0.8465  -0.5865 0.8479  5.4020  2.6076 5.7839  2.7374 -0.3819113     3.780592  
1 1 1 14 10 39 o 9.1613  2.3860 1.1654  0.5853  0.9186  0.8531  1.3850  0.8046  8.4548  3.3671 9.8677  3.3816 -1.412879      4.772031  
1 1 1 14 10 40 o 10.421  2.4577 1.2744  0.6421  3.2272  1.1356  0.3568  0.7784  14.037  3.9048 6.8039  2.9854 7.233406       4.915315  
1 1 1 14 11 0  o 32.292  1.0545 10.464  0.6794  10.464  0.6794  10.464  0.6794  32.292  1.0545 32.292  1.0545 0.000000       0.000000  
1 1 1 14 11 1  o 20.099  0.8704 4.2890  0.3162  3.4367  0.5548  4.6990  0.3849  18.526  1.4974 21.672  0.8879 -3.146252      1.740861  
1 1 1 14 11 2  o 95.190  0.7733 90.669  1.4722  90.047  2.0686  91.309  2.0957  94.859  1.0904 95.521  1.0970 -0.6620331     1.546697  
1 1 1 14 11 3  o 44.385  0.6998 19.718  0.6197  21.600  0.8855  17.911  0.8675  46.463  0.9529 42.308  1.0252 4.154835       1.399649  
1 1 1 14 11 4  o 48.248  0.6691 23.273  0.6453  22.312  0.8993  24.292  0.9264  47.222  0.9522 49.274  0.9401 -2.051590      1.338107  
1 1 1 14 11 5  o 43.889  0.6923 19.273  0.6075  19.332  0.8706  19.216  0.8482  43.954  0.9903 43.824  0.9678 0.1308899      1.384681  
1 1 1 14 11 6  o 59.312  0.9543 35.218  1.1319  36.044  1.6072  34.404  1.5944  60.003  1.3392 58.621  1.3600 1.382099       1.908692  
1 1 1 14 11 7  o 104.736 0.9286 109.401 1.9030  107.849 2.4414  111.803 3.0376  103.805 1.1760 105.667 1.4374 -1.862549      1.857121  
1 1 1 14 11 8  o 52.951  1.3616 28.071  1.4420  28.071  1.4420  ?       ?       52.951  1.3616 ?       ?      ?              ?         
1 1 1 14 11 9  o 31.636  0.9363 10.095  0.5872  10.753  0.7966  9.3125  0.8690  32.776  1.2153 30.496  1.4248 2.279711       1.872685  
1 1 1 14 11 10 o 36.850  0.8827 13.625  0.6424  13.393  0.9855  13.796  0.8471  36.574  1.3473 37.126  1.1408 -0.5521660     1.765448  
1 1 1 14 11 11 o 43.237  0.8610 18.774  0.7328  18.377  1.1360  19.056  0.9589  42.840  1.3259 43.634  1.0989 -0.7937775     1.722063  
1 1 1 14 11 12 f 44.730  0.8057 19.733  0.5369  19.588  0.5870  20.473  1.3279  44.251  0.6632 45.209  1.4686 -0.9579659     1.611441  
1 1 1 14 11 13 o 64.550  0.6244 42.000  0.7416  42.491  0.8918  40.900  1.3356  65.173  0.6842 63.926  1.0446 1.246624       1.248724  
1 1 1 14 11 14 f 37.511  0.7109 14.050  0.4641  14.018  0.5369  14.146  0.9230  37.433  0.7172 37.589  1.2278 -0.1562996     1.421893  
1 1 1 14 11 15 o 70.201  0.6549 48.812  0.8460  48.049  1.0104  50.601  1.5473  69.302  0.7290 71.099  1.0881 -1.797485      1.309753  
1 1 1 14 11 16 o 59.441  0.6621 35.214  0.7227  34.992  0.8636  35.732  1.3200  59.139  0.7302 59.742  1.1047 -0.6028938     1.324215  
1 1 1 14 11 17 o 79.881  0.6942 63.734  1.0420  63.481  1.2708  64.252  1.8206  79.652  0.7977 80.110  1.1363 -0.4579239     1.388353  
1 1 1 14 11 18 o 71.433  0.8573 51.068  1.2248  51.068  1.2248  ?       ?       71.433  0.8573 ?       ?      ?              ?         
1 1 1 14 11 19 o 54.568  0.8165 28.449  0.7873  27.015  0.9086  32.771  1.5773  51.953  0.8745 57.183  1.3791 -5.230427      1.633021  
1 1 1 14 11 20 o 17.083  1.5170 2.8696  0.5019  2.6913  0.6268  3.1882  0.8377  16.369  1.9147 17.797  2.3536 -1.427446      3.034018  
1 1 1 14 11 21 o 52.426  0.8799 28.620  0.7885  29.702  0.9142  25.474  1.5586  54.471  0.8392 50.382  1.5467 4.088943       1.759721  
1 1 1 14 11 22 o 45.889  0.7868 20.789  0.6851  20.150  0.8387  22.072  1.1879  44.857  0.9348 46.920  1.2658 -2.063129      1.573610  
1 1 1 14 11 23 o 37.321  0.8769 13.789  0.6272  13.362  0.7767  14.590  1.0635  36.515  1.0635 38.128  1.3946 -1.612911      1.753858  
1 1 1 14 11 24 o 50.995  0.8950 25.819  0.9072  28.597  1.3789  23.699  1.2047  53.385  1.2915 48.605  1.2393 4.780239       1.789914  
1 1 1 14 11 25 o 62.354  1.0176 39.042  1.2684  37.359  1.7690  40.824  1.8197  60.969  1.4508 63.739  1.4274 -2.769833      2.035270  
1 1 1 14 11 26 o 25.243  1.3826 6.6731  0.6406  7.0710  0.7801  5.8485  1.1229  26.503  1.4717 23.982  2.3411 2.520990       2.765202  
1 1 1 14 11 27 o 42.066  0.8422 17.674  0.6856  17.344  0.8626  18.241  1.1296  41.562  1.0377 42.570  1.3268 -1.007908      1.684408  
1 1 1 14 11 28 o 20.152  1.6462 4.1200  0.6354  4.0278  0.7885  4.2907  1.0732  19.898  1.9813 20.406  2.6296 -0.5078392     3.292438  
1 1 1 14 11 29 o 9.2070  2.3671 0.6298  0.5284  0.3854  0.6272  1.2271  0.9805  7.4642  2.9113 10.950  3.7331 -3.485456      4.734116  
1 1 1 14 11 30 o 11.538  2.0467 1.5545  0.5170  2.1109  0.6566  0.6467  0.8387  14.249  2.3040 8.8275  3.3833 5.421550       4.093337  
1 1 1 14 11 31 o 28.227  1.0139 8.0822  0.5715  7.6072  0.7844  8.6198  0.8345  27.345  1.4343 29.109  1.4334 -1.763416      2.027752  
1 1 1 14 11 32 o 11.926  2.0671 1.5980  0.5021  2.1209  0.7149  1.0889  0.7054  13.906  2.6655 9.9465  3.1601 3.959716       4.134172  
1 1 1 14 11 33 o 19.479  1.4085 4.0032  0.5325  5.2166  0.7687  2.8836  0.7384  22.456  1.7116 16.502  2.2373 5.954039       2.816944  
1 1 1 14 11 34 o 11.767  2.1185 1.6286  0.5031  1.3757  0.6983  1.9015  0.7254  10.765  3.0842 12.769  2.9052 -2.003925      4.237053  
1 1 1 14 11 35 o 13.098  2.0690 2.0246  0.5290  1.8965  0.7424  2.1568  0.7541  12.628  2.9832 13.568  2.8677 -0.9396801     4.138005  
1 1 1 14 11 36 o 7.9959  2.2148 0.5817  0.5293  0.2634  0.7407  0.9137  0.7565  7.0699  3.0027 8.9219  3.2567 -1.851976      4.429673  
1 1 1 14 11 37 f 18.161  1.6678 3.7979  0.5927  4.0564  0.7853  3.4558  0.9034  19.159  2.0494 17.162  2.6319 1.997042       3.335690  
1 1 1 14 11 38 o 10.279  2.4303 1.4434  0.6235  1.9862  0.8702  0.8709  0.8937  12.010  3.4435 8.5474  3.4303 3.462746       4.860524  
1 1 1 14 11 39 o 10.842  2.2921 1.6561  0.5431  1.8916  0.7562  1.4052  0.7806  11.769  3.1495 9.9155  3.3309 1.853798       4.584114  
1 1 1 14 12 0  o 24.387  1.0423 5.9817  0.5063  5.9817  0.5063  5.9817  0.5063  24.387  1.0423 24.387  1.0423 0.000000       0.000000  
1 1 1 14 12 1  o 89.832  0.6813 80.764  1.1998  80.649  1.8940  80.840  1.5506  89.773  1.0549 89.890  0.8625 -0.1166840     1.362622  
1 1 1 14 12 2  o 61.510  0.6557 37.824  0.8057  38.492  1.1714  37.225  1.1100  62.024  0.9443 60.996  0.9099 1.028271       1.311335  
1 1 1 14 12 3  o 125.779 0.9340 158.247 2.3473  161.350 3.4059  155.439 3.2396  126.951 1.3414 124.608 1.2999 2.342583       1.867950  
1 1 1 14 12 4  o 51.811  0.8496 26.297  0.8082  25.472  0.9601  28.304  1.4971  50.455  0.9515 53.168  1.4079 -2.713146      1.699257  
1 1 1 14 12 5  o 47.010  0.6796 22.110  0.6386  22.165  0.9188  22.058  0.8883  47.066  0.9760 46.953  0.9460 0.1128426      1.359253  
1 1 1 14 12 6  o 37.970  0.7453 14.377  0.5649  15.248  0.8312  13.629  0.7700  39.035  1.0647 36.905  1.0432 2.129623       1.490551  
1 1 1 14 12 7  o 47.611  0.7083 22.684  0.6743  22.605  0.9615  22.760  0.9460  47.529  1.0115 47.692  0.9918 -0.1623993     1.416605  
1 1 1 14 12 8  o 60.778  0.7051 36.965  0.8571  36.852  1.2153  37.077  1.2090  60.685  1.0013 60.870  0.9931 -0.1854935     1.410241  
1 1 1 14 12 9  o 74.435  0.7365 55.404  1.0958  54.078  1.5202  56.838  1.5811  73.509  1.0340 75.361  1.0490 -1.851974      1.472981  
1 1 1 14 12 10 o 43.123  0.8312 18.614  0.7114  18.601  0.9488  18.631  1.0750  43.109  1.1005 43.138  1.2460 -0.2888870E-01 1.662390  
1 1 1 14 12 11 o 48.486  0.8293 23.456  0.7986  22.897  1.0626  24.182  1.2107  47.827  1.1108 49.146  1.2318 -1.318607      1.658682  
1 1 1 14 12 12 o 70.602  1.2169 49.637  1.6074  49.057  1.9486  50.873  2.8435  69.988  1.3921 71.216  1.9964 -1.228149      2.433811  
1 1 1 14 12 13 o 60.956  0.6452 37.336  0.7282  37.597  0.8790  36.764  1.3004  61.304  0.7169 60.607  1.0728 0.6976166      1.290332  
1 1 1 14 12 14 o 71.259  0.6563 50.771  0.8776  50.687  1.0692  50.944  1.5360  71.178  0.7511 71.340  1.0766 -0.1623535     1.312683  
1 1 1 14 12 15 o 48.034  0.6691 22.678  0.5786  22.161  0.6793  24.044  1.1044  47.064  0.7217 49.005  1.1268 -1.941383      1.338139  
1 1 1 14 12 16 o 40.302  0.7310 16.119  0.5216  15.962  0.6079  16.557  1.0152  39.942  0.7610 40.661  1.2484 -0.7197151     1.462016  
1 1 1 14 12 17 o 57.299  0.7868 32.296  0.7832  31.726  0.9020  34.043  1.5790  56.307  0.8010 58.290  1.3545 -1.983139      1.573580  
1 1 1 14 12 18 o 30.224  1.1076 8.5638  0.6318  7.5003  0.7577  10.989  1.1443  27.356  1.3849 33.093  1.7290 -5.736559      2.215278  
1 1 1 14 12 19 o 31.893  1.2160 10.066  0.7596  9.5527  0.9695  10.882  1.2226  30.864  1.5706 32.922  1.8568 -2.058710      2.431952  
1 1 1 14 12 20 o 55.439  0.7110 30.900  0.7459  31.155  0.9187  30.407  1.2774  55.789  0.8234 55.089  1.1594 0.7005844      1.422074  
1 1 1 14 12 21 o 10.366  2.2243 1.0844  0.4811  1.0776  0.5865  1.0985  0.8413  10.160  2.7986 10.571  3.4580 -0.4110022     4.448640  
1 1 1 14 12 22 o 6.5080  1.9858 -0.1056 0.4851  0.2366  0.5981  -0.7637 0.8294  6.9876  2.8055 6.0283  2.8114 0.9593253      3.971698  
1 1 1 14 12 23 o 22.926  1.2772 5.2423  0.5676  5.1003  0.7146  5.4851  0.9342  22.526  1.5861 23.325  2.0024 -0.7990379     2.554484  
1 1 1 14 12 24 o 38.534  0.9998 15.004  0.7133  15.158  0.8619  14.669  1.2711  38.882  1.1083 38.186  1.6644 0.6963959      1.999649  
1 1 1 14 12 25 o 32.439  1.2560 10.559  0.8101  10.115  1.0795  11.132  1.2256  31.673  1.7041 33.205  1.8456 -1.531916      2.511991  
1 1 1 14 12 26 o 25.597  1.2065 6.7340  0.6052  7.3930  0.8063  5.8842  0.9157  27.086  1.4884 24.107  1.8993 2.979069       2.412996  
1 1 1 14 12 27 o 32.930  0.9746 11.072  0.6137  11.446  0.7706  10.423  1.0148  33.741  1.1419 32.118  1.5798 1.622910       1.949297  
1 1 1 14 12 28 o 7.6896  2.3123 0.0366  0.5873  -0.1215 0.7155  0.3633  1.0285  6.5390  2.8657 8.8402  3.6298 -2.301170      4.624684  
1 1 1 14 12 29 o 27.213  1.2253 6.9503  0.6071  6.1999  0.7077  9.0424  1.1815  24.735  1.4304 29.690  1.9898 -4.954935      2.450585  
1 1 1 14 12 30 o 13.873  1.9942 2.2876  0.5223  2.8400  0.6628  1.3828  0.8483  16.590  1.9978 11.157  3.4519 5.433033       3.988340  
1 1 1 14 12 31 o 6.6348  2.0052 0.0125  0.4832  0.3076  0.6844  -0.2808 0.6823  7.3276  2.9769 5.9420  2.6873 1.385531       4.010417  
1 1 1 14 12 32 o 11.586  2.1277 1.5206  0.4979  1.5719  0.6981  1.4676  0.7104  11.797  2.9608 11.375  3.0565 0.4218779      4.255454  
1 1 1 14 12 33 o 16.442  1.6013 2.8978  0.5255  2.6781  0.7392  3.1222  0.7471  15.773  2.3431 17.111  2.1831 -1.338030      3.202517  
1 1 1 14 12 34 o 11.974  2.0753 1.6889  0.5095  1.1126  0.7130  2.2904  0.7284  9.7516  3.1833 14.197  2.6636 -4.445359      4.150657  
1 1 1 14 12 35 o 11.350  2.1982 1.5826  0.5135  1.6011  0.7264  1.5640  0.7261  11.422  3.1006 11.279  3.1169 0.1431856      4.396443  
1 1 1 14 12 36 o 11.262  2.1875 1.5861  0.5266  2.0520  0.7407  1.1100  0.7488  13.028  2.9161 9.4960  3.2615 3.531671       4.375032  
1 1 1 14 12 37 o 6.0606  1.9939 -0.3686 0.5927  -0.1316 0.8270  -0.6188 0.8498  6.3787  2.9083 5.7424  2.7285 0.6363306      3.987868  
1 1 1 14 12 38 o 9.9872  2.3255 1.3081  0.5771  2.0930  0.8627  0.6721  0.7765  12.200  3.4066 7.7749  3.1667 4.424607       4.651086  
1 1 1 14 12 39 o 6.1084  1.9597 0.0130  0.5236  0.1552  0.7198  -0.1470 0.7632  6.3160  2.8116 5.9008  2.7306 0.4152474      3.919312  
1 1 1 14 13 0  o 96.283  0.9038 92.752  1.7400  92.752  1.7400  92.752  1.7400  96.283  0.9038 96.283  0.9038 0.000000       0.000000  
1 1 1 14 13 1  o 75.584  0.7988 57.194  1.0453  57.213  1.2069  57.138  2.0910  75.624  0.7979 75.544  1.3840 0.8002472E-01  1.597545  
1 1 1 14 13 2  o 78.331  0.8574 61.629  1.2801  62.133  1.5894  60.699  2.1598  78.799  1.0085 77.862  1.3870 0.9374313      1.714844  
1 1 1 14 13 3  o 63.547  0.6646 40.382  0.8441  40.964  1.2209  39.849  1.1682  63.985  0.9541 63.109  0.9255 0.8762016      1.329237  
1 1 1 14 13 4  o 89.275  0.8987 80.369  1.5604  82.413  2.0006  77.195  2.4932  90.746  1.1023 87.803  1.4198 2.942513       1.797453  
1 1 1 14 13 5  o 32.435  0.7781 10.474  0.5034  11.337  0.7453  9.7502  0.6827  33.657  1.1072 31.213  1.0937 2.443611       1.556300  
1 1 1 14 13 6  o 41.068  0.9134 16.733  0.6829  17.254  1.2709  16.521  0.8097  41.504  1.5311 40.632  0.9964 0.8721848      1.826706  
1 1 1 14 13 7  o 77.383  0.7389 59.902  1.1433  58.814  1.5938  61.055  1.6409  76.659  1.0395 78.106  1.0504 -1.446388      1.477847  
1 1 1 14 13 8  o 87.933  1.0250 77.428  1.8024  78.682  2.5766  76.225  2.5222  88.630  1.4536 87.236  1.4456 1.393837       2.050069  
1 1 1 14 13 9  o 37.378  0.9928 14.286  0.6970  13.112  1.1884  14.902  0.8606  36.171  1.6428 38.584  1.1152 -2.412392      1.985576  
1 1 1 14 13 10 o 102.538 0.8444 105.247 1.7315  104.352 2.4328  106.166 2.4650  102.096 1.1914 102.979 1.1968 -0.8833389     1.688778  
1 1 1 14 13 11 o 110.514 0.8904 122.229 1.9672  124.062 2.8293  120.515 2.7371  111.315 1.2708 109.714 1.2474 1.600388       1.780736  
1 1 1 14 13 12 o 47.642  1.2758 22.661  1.1490  22.470  1.4080  23.041  1.9878  47.362  1.4864 47.922  2.0740 -0.5596695     2.551674  
1 1 1 14 13 13 f 15.182  2.4803 2.6024  0.6621  2.8439  0.7551  1.7986  1.3772  16.827  2.2436 13.538  4.4243 3.289446       4.960662  
1 1 1 14 13 14 o 26.255  0.9527 6.6897  0.3401  6.6139  0.3644  7.2029  0.9481  25.711  0.7086 26.799  1.7688 -1.087606      1.905472  
1 1 1 14 13 15 o 55.397  0.7433 30.265  0.6837  29.913  0.7727  31.536  1.4680  54.681  0.7065 56.113  1.3081 -1.432476      1.486682  
1 1 1 14 13 16 f 30.369  1.0534 8.7580  0.5991  7.9573  0.7159  10.630  1.0945  28.184  1.2700 32.554  1.6811 -4.369505      2.106890  
1 1 1 14 13 17 o 91.953  0.8765 84.281  1.5101  83.502  1.8343  85.918  2.6603  91.326  1.0043 92.581  1.4368 -1.254898      1.752962  
1 1 1 14 13 18 o 50.579  0.8639 23.972  0.6862  23.035  0.7560  28.358  1.6356  47.978  0.7878 53.180  1.5378 -5.202522      1.727883  
1 1 1 14 13 19 o 80.819  0.7115 65.741  1.0921  66.481  1.3516  64.348  1.8536  81.496  0.8293 80.141  1.1565 1.354630       1.423064  
1 1 1 14 13 20 o 37.466  0.8237 14.030  0.5757  13.965  0.6973  14.170  1.0203  37.344  0.9336 37.589  1.3572 -0.2445793     1.647304  
1 1 1 14 13 21 o 21.376  1.3888 5.0753  0.5313  6.0927  0.6672  3.3124  0.8784  24.644  1.3538 18.108  2.4253 6.536257       2.777551  
1 1 1 14 13 22 o 53.752  0.8451 29.175  0.8274  29.464  0.9871  28.491  1.5175  54.236  0.9100 53.269  1.4244 0.9668808      1.690245  
1 1 1 14 13 23 o 37.433  1.0532 14.372  0.7563  15.243  0.9611  12.956  1.2257  38.981  1.2328 35.885  1.7079 3.095966       2.106347  
1 1 1 14 13 24 o 30.478  1.0967 8.8295  0.5965  8.2577  0.6907  10.508  1.1834  28.682  1.2041 32.274  1.8333 -3.592232      2.193391  
1 1 1 14 13 25 o 24.836  1.2473 6.1247  0.6138  5.1778  0.8129  7.3812  0.9364  22.636  1.7955 27.037  1.7317 -4.400553      2.494509  
1 1 1 14 13 26 o 10.806  2.3107 1.2060  0.5388  1.0291  0.7120  1.4431  0.8242  9.9951  3.1748 11.617  3.3581 -1.621485      4.621299  
1 1 1 14 13 27 o 29.321  1.0084 8.5295  0.5710  8.1399  0.7123  9.2298  0.9550  28.430  1.2528 30.211  1.5806 -1.780958      2.016849  
1 1 1 14 13 28 o 18.932  1.8351 3.9928  0.6099  4.4240  0.7497  3.1484  1.0491  20.843  1.7984 17.020  3.1995 3.822861       3.670257  
1 1 1 14 13 29 o 22.669  1.2560 5.3525  0.5425  5.5877  0.6811  4.9443  0.8972  23.450  1.4522 21.887  2.0497 1.562918       2.511965  
1 1 1 14 13 30 o 15.706  1.7696 2.4413  0.5149  1.4842  0.6475  4.0869  0.8490  11.579  2.8186 19.832  2.1405 -8.253852      3.539294  
1 1 1 14 13 31 o 26.406  1.3642 7.7728  0.6236  8.5022  0.7422  6.0208  1.1502  28.931  1.2827 23.881  2.4082 5.049519       2.728442  
1 1 1 14 13 32 o 15.608  1.6391 2.5932  0.5109  2.4506  0.7243  2.7344  0.7208  15.151  2.3902 16.065  2.2434 -0.9138327     3.278111  
1 1 1 14 13 33 o 14.413  1.8598 2.3391  0.5223  2.0846  0.7446  2.5856  0.7329  13.410  2.8608 15.415  2.3772 -2.005242      3.719537  
1 1 1 14 13 34 o 12.933  2.0574 1.9755  0.5206  1.7331  0.7413  2.2113  0.7312  12.018  3.0721 13.848  2.7374 -1.829761      4.114736  
1 1 1 14 13 35 o 12.430  2.0815 1.8612  0.5115  1.6366  0.7211  2.0888  0.7256  11.568  3.0663 13.291  2.8158 -1.722494      4.163041  
1 1 1 14 13 36 o 16.194  1.8574 3.0166  0.5822  2.5159  0.7652  3.7051  0.8973  14.456  2.7459 17.931  2.5020 -3.474334      3.714884  
1 1 1 14 13 37 o 9.5149  2.4306 1.2044  0.5958  1.3012  0.8278  1.1005  0.8581  9.8261  3.4241 9.2036  3.4505 0.6225681      4.861127  
1 1 1 14 13 38 o 12.986  2.1432 2.2178  0.5475  1.9790  0.7530  2.4857  0.7975  12.150  3.0905 13.823  2.9701 -1.673730      4.286372  
1 1 1 14 14 0  o 113.030 1.6077 127.950 3.6326  127.950 3.6326  127.950 3.6326  113.030 1.6077 113.030 1.6077 0.000000       0.000000  
1 1 1 14 14 1  o 65.139  0.7854 42.316  0.8516  42.194  0.9654  42.742  1.8083  64.945  0.7432 65.333  1.3839 -0.3884735     1.570847  
1 1 1 14 14 2  o 41.154  0.8515 16.317  0.5516  15.940  0.6102  18.000  1.2903  39.917  0.7643 42.392  1.5219 -2.474697      1.703066  
1 1 1 14 14 3  o 28.763  1.0704 8.8002  0.4947  9.1903  0.5607  7.4299  1.0510  30.306  0.9251 27.221  1.9305 3.085224       2.140747  
1 1 1 14 14 4  o 60.332  0.8030 35.641  0.8237  34.953  0.9386  37.950  1.7187  59.107  0.7939 61.558  1.3960 -2.451183      1.605967  
1 1 1 14 14 5  o 47.753  0.8753 22.483  0.7737  21.935  0.9265  23.744  1.4063  46.817  0.9895 48.688  1.4442 -1.870972      1.750651  
1 1 1 14 14 6  o 47.838  0.8803 22.519  0.7703  23.885  1.4313  21.962  0.9139  48.830  1.4656 46.846  0.9755 1.984795       1.760513  
1 1 1 14 14 7  o 89.219  0.7831 79.573  1.3959  81.886  2.0306  77.500  1.9222  90.446  1.1225 87.992  1.0923 2.453171       1.566248  
1 1 1 14 14 8  o 63.812  0.7210 40.754  0.9201  40.622  1.3094  40.883  1.2932  63.709  1.0276 63.914  1.0117 -0.2047005     1.442032  
1 1 1 14 14 9  o 85.341  0.9072 73.776  1.5211  78.237  2.0098  67.794  2.3273  88.408  1.1366 82.274  1.4144 6.134071       1.814494  
1 1 1 14 14 10 o 63.356  0.8681 40.018  1.0977  37.265  1.4972  43.218  1.6140  61.010  1.2270 65.702  1.2283 -4.692318      1.736150  
1 1 1 14 14 11 o 93.070  0.8209 86.662  1.5275  84.794  2.1253  88.658  2.1968  92.033  1.1547 94.106  1.1672 -2.072212      1.641826  
1 1 1 14 14 12 o 89.011  1.4882 0.0000  0.0000  ?       ?       79.390  2.6493  ?       ?      89.011  1.4882 ?              ?         
1 1 1 14 14 13 o 48.973  1.0831 24.008  1.0601  25.299  1.5263  22.805  1.4734  50.245  1.5189 47.702  1.5444 2.542809       2.166149  
1 1 1 14 14 14 o 65.708  0.9259 43.213  1.2158  43.993  1.7612  42.503  1.6804  66.273  1.3288 65.144  1.2898 1.129486       1.851792  
1 1 1 14 14 15 o 30.889  1.0910 8.8387  0.4194  8.6508  0.4420  10.530  1.3264  29.403  0.7517 32.374  2.0485 -2.970995      2.182082  
1 1 1 14 14 16 o 61.819  0.7657 38.192  0.8149  38.119  0.9378  38.417  1.6466  61.720  0.7598 61.918  1.3297 -0.1978455     1.531430  
1 1 1 14 14 17 o 64.170  0.7425 41.204  0.9530  41.204  0.9530  ?       ?       64.170  0.7425 ?       ?      ?              ?         
1 1 1 14 14 18 o 25.062  1.0364 6.1715  0.4715  6.0014  0.5561  6.6067  0.8894  24.475  1.1361 25.649  1.7338 -1.173611      2.072801  
1 1 1 14 14 19 o 41.483  0.7851 17.045  0.6029  16.733  0.7231  17.758  1.0921  40.881  0.8844 42.085  1.2975 -1.203636      1.570235  
1 1 1 14 14 20 o 9.9533  2.3068 0.9602  0.4914  0.9883  0.5715  0.8806  0.9621  9.7569  2.7885 10.150  3.6757 -0.3928452     4.613688  
1 1 1 14 14 21 o 42.083  0.9119 17.567  0.6809  17.338  0.7942  18.204  1.3230  41.601  0.9546 42.565  1.5541 -0.9638100     1.823867  
1 1 1 14 14 22 o 40.266  0.9383 16.620  0.6619  17.014  0.7739  15.546  1.2778  41.210  0.9390 39.322  1.6247 1.888523       1.876549  
1 1 1 14 14 23 o 34.568  0.9117 12.159  0.5951  12.507  0.7356  11.500  1.0124  35.317  1.0413 33.819  1.4969 1.498829       1.823452  
1 1 1 14 14 24 f 6.0586  1.9461 -0.4289 0.4859  -0.5759 0.6009  -0.1514 0.8257  5.0799  2.3778 7.0373  3.0814 -1.957436      3.892120  
1 1 1 14 14 25 o 20.572  1.4327 4.3007  0.5839  4.3262  0.7761  4.2674  0.8866  20.665  1.8778 20.480  2.1644 0.1843262      2.865446  
1 1 1 14 14 26 o 10.907  2.3537 1.2364  0.5962  0.6280  0.8708  1.7731  0.8179  9.0255  3.4508 12.789  3.2018 -3.763212      4.707440  
1 1 1 14 14 27 o 6.7113  2.0365 0.0151  0.4853  0.1485  0.6143  -0.2064 0.7916  6.7157  2.7864 6.7068  2.9707 0.8882999E-02  4.072985  
1 1 1 14 14 28 o 16.534  2.0465 3.1576  0.5970  3.5500  0.7305  2.3687  1.0359  18.590  1.9648 14.477  3.5906 4.113262       4.093017  
1 1 1 14 14 29 o 7.2857  2.0932 0.2677  0.4917  0.5352  0.6203  -0.1841 0.8063  7.8514  2.9357 6.7201  2.9847 1.131264       4.186454  
1 1 1 14 14 30 o 23.365  1.2157 5.6404  0.5495  5.7425  0.6984  5.4743  0.8905  23.727  1.4716 23.003  1.9356 0.7246361      2.431489  
1 1 1 14 14 31 o 26.603  1.1308 7.3760  0.5793  7.7160  0.7376  6.8288  0.9359  27.519  1.3403 25.687  1.8217 1.831610       2.261604  
1 1 1 14 14 32 o 10.963  2.2761 1.3721  0.5207  1.1745  0.6601  1.6973  0.8470  10.060  3.0316 11.865  3.3958 -1.805320      4.552186  
1 1 1 14 14 33 o 11.191  2.1804 1.4877  0.5078  1.7232  0.7256  1.2616  0.7108  12.075  3.0115 10.307  3.1540 1.767860       4.360808  
1 1 1 14 14 34 o 8.8736  2.2482 0.9042  0.5113  0.7409  0.7320  1.0597  0.7145  8.3508  3.1723 9.3965  3.1866 -1.045640      4.496490  
1 1 1 14 14 35 o 8.1787  2.1964 0.6175  0.5568  1.2012  0.7360  -0.1633 0.8513  9.8205  3.2343 6.5369  2.9725 3.283541       4.392782  
1 1 1 14 14 36 o 9.1632  2.3623 1.0471  0.5913  1.4876  0.8174  0.5637  0.8564  10.497  3.4085 7.8291  3.2718 2.668057       4.724648  
1 1 1 14 14 37 o 6.3926  1.9762 -0.1330 0.5254  -0.9220 0.7232  0.7485  0.7645  4.8075  2.3414 7.9778  3.1842 -3.170332      3.952377  
1 1 1 14 14 38 o 10.467  2.2253 1.5663  0.5389  2.0839  0.7465  1.0029  0.7789  12.419  3.0285 8.5150  3.2613 3.904047       4.450601  
1 1 1 14 15 0  o 44.656  1.5205 20.029  1.3546  20.029  1.3546  20.029  1.3546  44.656  1.5205 44.656  1.5205 0.000000       0.000000  
1 1 1 14 15 1  o 142.235 1.1111 203.111 2.9187  203.767 3.5121  201.645 5.2473  142.661 1.2309 141.809 1.8501 0.8519592      2.222183  
1 1 1 14 15 2  o 38.173  0.8856 14.503  0.5216  14.453  0.5762  14.727  1.2274  38.009  0.7580 38.337  1.6008 -0.3286896     1.771146  
1 1 1 14 15 3  o 39.225  0.8882 15.070  0.5542  14.858  0.6163  15.962  1.2663  38.537  0.7996 39.912  1.5864 -1.375328      1.776499  
1 1 1 14 15 4  o 20.570  1.3602 3.9502  0.4637  3.7406  0.5189  4.7792  1.0323  19.327  1.3425 21.813  2.3661 -2.486219      2.720469  
1 1 1 14 15 5  o 88.666  0.8648 78.938  1.3906  79.257  1.6512  78.160  2.5789  88.997  0.9277 88.335  1.4598 0.6616898      1.729585  
1 1 1 14 15 6  o 46.876  0.8663 21.150  0.6952  20.405  0.7918  23.654  1.4523  45.159  0.8767 48.594  1.4943 -3.434982      1.732520  
1 1 1 14 15 7  o 64.994  0.8323 41.863  0.9572  41.387  1.1150  43.196  1.8666  64.314  0.8668 65.674  1.4211 -1.359512      1.664586  
1 1 1 14 15 8  o 16.377  1.4899 2.7033  0.4854  2.5464  0.7113  2.8401  0.6640  15.927  2.2330 16.827  1.9731 -0.9006300     2.979845  
1 1 1 14 15 9  o 72.719  0.7474 52.907  1.0866  53.733  1.5614  52.131  1.5130  73.269  1.0656 72.169  1.0482 1.099121       1.494719  
1 1 1 14 15 10 o 19.295  1.3783 3.7665  0.5273  3.2827  0.7589  4.2180  0.7331  18.082  2.0985 20.508  1.7874 -2.425856      2.756548  
1 1 1 14 15 11 o 114.990 0.9167 132.283 2.1062  135.701 3.0599  129.206 2.9034  116.397 1.3144 113.582 1.2781 2.814461       1.833377  
1 1 1 14 15 12 o 12.911  2.9877 1.6072  0.8638  1.5433  1.0804  1.7202  1.4379  12.403  3.9074 13.419  4.5208 -1.016382      5.975390  
1 1 1 14 15 13 o 64.797  1.2093 42.480  1.4470  43.094  1.7462  41.134  2.5850  65.588  1.3312 64.006  2.0193 1.581787       2.418616  
1 1 1 14 15 14 o 10.064  2.4550 0.7624  0.6401  1.5400  0.9597  0.1395  0.8590  12.239  3.6489 7.8892  3.2855 4.349573       4.910076  
1 1 1 14 15 15 o 15.884  1.3324 2.5648  0.2898  2.5768  0.3122  2.4900  0.7803  16.044  0.9728 15.725  2.4810 0.3187723      2.664897  
1 1 1 14 15 16 o 81.421  0.6952 66.427  1.0519  66.525  1.2718  66.215  1.8718  81.533  0.7799 81.309  1.1510 0.2246246      1.390382  
1 1 1 14 15 17 o 73.665  0.7936 54.043  1.0242  53.702  1.1880  55.032  2.0215  73.247  0.8110 74.083  1.3643 -0.8366089     1.587140  
1 1 1 14 15 18 f 8.4918  2.2447 0.5136  0.4372  0.4677  0.4911  0.6887  0.9596  7.3675  2.6303 9.6162  3.6382 -2.248693      4.489446  
1 1 1 14 15 19 o 62.394  0.7970 39.681  0.8918  40.559  1.0562  37.500  1.6643  63.649  0.8297 61.140  1.3610 2.508629       1.593987  
1 1 1 14 15 20 o 24.124  1.3041 6.1905  0.5322  6.5224  0.6172  5.2281  1.0510  25.502  1.2102 22.746  2.3104 2.755930       2.608109  
1 1 1 14 15 21 o 8.1783  2.1872 0.5042  0.4753  0.5523  0.5854  0.4112  0.8138  8.0011  2.8703 8.3556  3.3009 -0.3544321     4.374313  
1 1 1 14 15 22 o 20.772  1.3085 4.2271  0.5251  3.9069  0.6520  4.8181  0.8857  19.701  1.6547 21.843  2.0275 -2.141632      2.617067  
1 1 1 14 15 23 o 47.010  0.7809 22.021  0.6920  21.708  0.8446  22.659  1.2070  46.534  0.9075 47.486  1.2710 -0.9519463     1.561711  
1 1 1 14 15 24 o 68.412  0.7290 47.346  0.9558  48.303  1.1986  45.674  1.5839  69.408  0.8635 67.416  1.1747 1.992012       1.457913  
1 1 1 14 15 25 o 29.203  0.9902 8.5910  0.5569  8.5705  0.6987  8.6267  0.9220  29.187  1.1969 29.218  1.5777 -0.3081894E-01 1.980362  
1 1 1 14 15 26 o 8.9325  2.3142 0.6242  0.5765  0.0625  0.8439  1.1156  0.7894  7.5003  3.1959 10.365  3.3479 -2.864548      4.628396  
1 1 1 14 15 27 o 26.947  1.1200 7.3914  0.5956  7.4582  0.7833  7.3000  0.9169  27.128  1.4438 26.766  1.7127 0.3616753      2.240077  
1 1 1 14 15 28 o 9.1456  2.3615 0.4631  0.5777  -0.0822 0.7071  1.5574  1.0017  6.4983  2.8484 11.793  3.7675 -5.294648      4.723085  
1 1 1 14 15 29 o 9.9292  2.1818 1.1057  0.5015  1.4095  0.6378  0.6139  0.8116  11.264  2.8320 8.5941  3.3199 2.670268       4.363666  
1 1 1 14 15 30 o 17.988  1.5212 3.4300  0.5267  3.5771  0.6704  3.1927  0.8514  18.617  1.8007 17.358  2.4523 1.258263       3.042395  
1 1 1 14 15 31 o 10.610  2.2300 1.3189  0.5074  1.4325  0.6476  1.1385  0.8165  11.186  2.8786 10.034  3.4066 1.152031       4.459960  
1 1 1 14 15 32 o 10.913  2.1196 1.2429  0.5101  0.5712  0.6508  2.3126  0.8213  7.7912  2.9820 14.034  3.0130 -6.242721      4.239168  
1 1 1 14 15 33 o 13.360  2.0350 2.1749  0.5275  2.5213  0.6794  1.6488  0.8371  15.222  2.2316 11.498  3.4037 3.723948       4.070075  
1 1 1 14 15 34 o 12.921  2.0442 1.9926  0.5185  1.5680  0.7185  2.4542  0.7491  11.301  3.0907 14.540  2.6762 -3.239007      4.088383  
1 1 1 14 15 35 o 8.1187  2.3022 0.6636  0.5777  0.3678  0.7909  1.0019  0.8458  7.2627  3.0942 8.9747  3.4098 -1.711932      4.604477  
1 1 1 14 15 36 o 7.5201  2.1961 0.4604  0.5430  0.8680  0.8152  0.1354  0.7279  8.5037  3.3185 6.5364  2.8774 1.967345       4.392245  
1 1 1 14 15 37 o 22.000  1.3058 5.3430  0.5736  4.9715  0.7880  5.7616  0.8365  21.172  1.8610 22.827  1.8322 -1.655075      2.611594  
1 1 1 14 16 0  o 7.7697  4.3360 0.8390  0.9908  0.8390  0.9908  0.8390  0.9908  7.7697  4.3360 7.7697  4.3360 0.000000       0.000000  
1 1 1 14 16 1  o 38.897  0.8809 15.950  0.4845  16.306  0.5275  14.031  1.2245  40.375  0.6533 37.420  1.6361 2.954639       1.761737  
1 1 1 14 16 2  o 5.0824  1.7305 -0.5549 0.3643  -0.4751 0.3964  -0.9891 0.9241  3.9682  1.8751 6.1965  2.9091 -2.228329      3.460985  
1 1 1 14 16 3  o 28.150  1.0872 7.9287  0.4706  7.9231  0.5198  7.9542  1.1087  28.139  0.9236 28.162  1.9684 -0.2289581E-01 2.174348  
1 1 1 14 16 4  o 23.236  1.2636 5.3205  0.4718  5.2596  0.5269  5.5669  1.0600  22.922  1.1493 23.549  2.2507 -0.6266823     2.527153  
1 1 1 14 16 5  o 75.018  0.8380 55.316  1.0927  54.307  1.2585  58.407  2.2024  73.672  0.8541 76.363  1.4421 -2.690628      1.676032  
1 1 1 14 16 6  o 60.313  0.8408 35.083  0.8716  33.883  0.9948  39.048  1.8083  58.192  0.8548 62.435  1.4481 -4.243496      1.681584  
1 1 1 14 16 7  o 57.173  0.8490 32.513  0.8551  32.278  0.9945  33.182  1.6747  56.795  0.8755 57.551  1.4549 -0.7562408     1.698040  
1 1 1 14 16 8  o 36.670  0.9948 12.488  0.6395  11.545  0.7314  15.548  1.3177  33.960  1.0769 39.380  1.6730 -5.419971      1.989656  
1 1 1 14 16 9  o 64.656  0.8833 41.825  1.0127  41.780  1.1839  41.950  1.9547  64.612  0.9162 64.700  1.5105 -0.8841705E-01 1.766679  
1 1 1 14 16 10 o 69.096  1.1638 49.659  1.3474  51.273  1.5460  44.561  2.7474  71.567  1.0801 66.625  2.0619 4.942215       2.327660  
1 1 1 14 16 11 o 41.423  0.9948 17.272  0.8203  15.858  1.1837  18.578  1.1377  39.780  1.4878 43.066  1.3209 -3.285828      1.989580  
1 1 1 14 16 12 o 38.226  1.7590 14.711  1.3441  14.791  1.9344  14.637  1.8690  38.323  2.5238 38.130  2.4509 0.1925392      3.518026  
1 1 1 14 16 13 o 17.247  1.9443 3.1575  0.6289  2.5110  0.9625  3.6391  0.8307  15.470  3.2176 19.024  2.1835 -3.553876      3.888515  
1 1 1 14 16 14 o 60.396  0.7961 36.528  0.9611  34.925  1.3511  38.169  1.3675  59.054  1.1440 61.739  1.1075 -2.684662      1.592250  
1 1 1 14 16 15 o 53.308  0.9732 28.400  1.0360  26.510  1.4226  30.533  1.5117  51.426  1.3831 55.191  1.3696 -3.765411      1.946470  
1 1 1 14 16 16 o 40.240  0.8408 15.871  0.5108  15.690  0.5598  16.773  1.2476  39.596  0.7070 40.884  1.5258 -1.288624      1.681584  
1 1 1 14 16 17 o 27.000  1.0983 7.4232  0.4644  7.4891  0.5170  7.1477  1.0569  27.347  0.9453 26.652  1.9827 0.6944923      2.196531  
1 1 1 14 16 18 o 43.431  0.8422 19.065  0.5985  19.183  0.6756  18.636  1.2903  43.776  0.7716 43.085  1.4974 0.6906433      1.684477  
1 1 1 14 16 19 o 29.400  0.9674 8.9765  0.4996  9.3360  0.5876  8.0387  0.9491  30.527  0.9625 28.274  1.6783 2.252935       1.934708  
1 1 1 14 16 20 o 53.365  0.8182 28.655  0.7483  28.749  0.8605  28.365  1.5155  53.583  0.8030 53.147  1.4257 0.4355392      1.636313  
1 1 1 14 16 21 o 82.649  0.8326 68.645  1.2194  68.775  1.4265  68.294  2.3501  82.857  0.8608 82.440  1.4254 0.4169998      1.665121  
1 1 1 14 16 22 o 33.467  0.9299 11.194  0.5877  11.064  0.7190  11.454  1.0200  33.204  1.0827 33.729  1.5121 -0.5244713     1.859745  
1 1 1 14 16 23 o 42.650  0.8235 18.649  0.6738  19.739  0.8557  16.870  1.0931  44.355  0.9646 40.945  1.3349 3.410519       1.646933  
1 1 1 14 16 24 f 9.7525  2.2414 0.9270  0.4918  0.7604  0.6267  1.1940  0.7933  8.8228  2.9844 10.682  3.3449 -1.859443      4.482762  
1 1 1 14 16 25 o 23.149  1.1911 5.2418  0.5275  4.8264  0.6463  6.0709  0.9130  21.858  1.4784 24.440  1.8679 -2.582787      2.382177  
1 1 1 14 16 26 o 16.837  1.9669 3.1652  0.6140  2.0514  0.9011  4.1309  0.8390  13.614  3.3318 20.060  2.0913 -6.446280      3.933773  
1 1 1 14 16 27 o 17.990  1.5373 3.3175  0.5493  3.0455  0.7265  3.6805  0.8393  17.155  2.1174 18.824  2.2293 -1.669451      3.074629  
1 1 1 14 16 28 o 16.468  2.0354 2.7884  0.6154  2.5079  0.7397  3.4188  1.1090  15.461  2.3923 17.475  3.2936 -2.013995      4.070759  
1 1 1 14 16 29 f 12.260  2.1042 1.6314  0.4998  1.4275  0.6311  1.9745  0.8186  11.316  2.8002 13.203  3.1415 -1.886127      4.208346  
1 1 1 14 16 30 o 8.2536  2.2075 0.5632  0.4951  0.3401  0.6329  0.9150  0.7948  7.1618  2.8815 9.3453  3.3451 -2.183563      4.415069  
1 1 1 14 16 31 o 8.8920  2.2625 0.8510  0.5044  0.8227  0.6425  0.8964  0.8141  8.6601  3.0167 9.1239  3.3727 -0.4638548     4.525001  
1 1 1 14 16 32 o 14.328  1.9278 2.3055  0.5228  2.1219  0.6695  2.5924  0.8368  13.711  2.5368 14.944  2.9035 -1.232701      3.855599  
1 1 1 14 16 33 o 7.2629  2.1507 0.2964  0.5129  0.1190  0.6505  0.5880  0.8341  6.4205  2.7724 8.1054  3.2886 -1.684925      4.301305  
1 1 1 14 16 34 o 20.771  1.4506 4.7603  0.5914  5.0277  0.7830  4.4051  0.9025  21.654  1.8080 19.888  2.2689 1.766478       2.901200  
1 1 1 14 16 35 o 7.4080  2.1656 0.2941  0.5769  0.9957  0.8001  -0.4657 0.8326  8.9285  3.3349 5.8876  2.7635 3.040906       4.331141  
1 1 1 14 16 36 o 20.351  1.3850 4.6244  0.5631  4.5848  0.7778  4.6680  0.8164  20.307  1.9150 20.396  2.0013 -0.8927536E-01 2.769935  
1 1 1 14 16 37 o 8.1716  2.2529 0.8951  0.5328  0.9637  0.7232  0.8136  0.7878  8.3855  3.1627 7.9576  3.2094 0.4279027      4.505884  
1 1 1 14 17 0  o 117.562 1.6789 138.458 3.9458  138.458 3.9458  138.458 3.9458  117.562 1.6789 117.562 1.6789 0.000000       0.000000  
1 1 1 14 17 1  o 58.433  0.7987 35.212  0.7555  35.976  0.8530  32.430  1.6277  59.967  0.7112 56.898  1.4304 3.069180       1.597453  
1 1 1 14 17 2  f 27.676  1.1221 6.4260  0.5262  5.5034  0.5869  10.212  1.1888  23.443  1.2517 31.908  1.8628 -8.464085      2.244292  
1 1 1 14 17 3  o 67.526  0.8249 44.830  0.9327  44.168  1.0568  47.164  1.9835  66.440  0.7953 68.613  1.4454 -2.172501      1.649806  
1 1 1 14 17 4  o 51.425  0.8397 25.970  0.7161  25.580  0.8083  27.395  1.5445  50.562  0.7993 52.288  1.4769 -1.726601      1.679302  
1 1 1 14 17 5  o 71.603  0.8452 50.431  1.0421  49.582  1.1951  53.127  2.1289  70.390  0.8489 72.815  1.4618 -2.424919      1.690455  
1 1 1 14 17 6  o 48.863  1.2197 23.443  0.9526  23.121  1.0613  24.779  2.1608  48.057  1.1042 49.669  2.1752 -1.612392      2.439452  
1 1 1 14 17 7  o 54.527  1.1426 29.983  0.8996  30.064  0.9789  29.544  2.2821  54.810  0.8930 54.244  2.1036 0.5662842      2.285254  
1 1 1 14 17 8  o 25.682  1.8035 7.0703  0.6996  7.3251  0.7769  5.9765  1.6096  27.039  1.4365 24.325  3.3086 2.714428       3.607043  
1 1 1 14 17 9  f 115.837 1.3395 135.449 2.6093  136.128 2.9767  133.196 5.4214  116.580 1.2767 115.095 2.3552 1.485062       2.678967  
1 1 1 14 17 10 o 14.333  2.7121 1.7987  0.6717  1.5217  0.7499  2.9227  1.5107  12.043  3.0967 16.623  4.4532 -4.579782      5.424115  
1 1 1 14 17 11 o 43.402  1.0277 19.598  0.8492  21.753  1.0865  16.216  1.3612  46.603  1.1657 40.202  1.6930 6.400715       2.055489  
1 1 1 14 17 12 f 18.305  2.5703 3.1260  0.8920  4.8256  1.5670  2.3113  1.0849  21.810  3.5924 14.801  3.6769 7.009156       5.140565  
1 1 1 14 17 13 o 76.614  1.2033 58.155  1.5045  57.621  1.6902  60.192  3.3012  75.853  1.1141 77.375  2.1333 -1.522072      2.406678  
1 1 1 14 17 14 o 50.253  0.9854 25.333  0.9900  24.793  1.4099  25.859  1.3905  49.722  1.4178 50.784  1.3690 -1.062386      1.970869  
1 1 1 14 17 15 o 27.765  1.3788 7.7394  0.7648  8.0592  1.1140  7.4543  1.0518  28.305  1.9679 27.225  1.9318 1.079855       2.757646  
1 1 1 14 17 16 o 41.762  0.8151 17.690  0.4971  17.791  0.5426  17.168  1.2389  42.165  0.6435 41.359  1.4978 0.8060875      1.630181  
1 1 1 14 17 17 o 78.226  0.7039 61.231  1.0149  61.117  1.2176  61.490  1.8366  78.135  0.7792 78.318  1.1725 -0.1837082     1.407815  
1 1 1 14 17 18 o 59.138  0.6962 34.831  0.7462  34.549  0.8830  35.537  1.3955  58.745  0.7515 59.531  1.1721 -0.7859497     1.392333  
1 1 1 14 17 19 f 37.919  0.8324 14.631  0.5869  15.014  0.7146  13.836  1.0288  38.714  0.9229 37.123  1.3856 1.590919       1.664830  
1 1 1 14 17 20 o 42.554  0.7751 18.145  0.6016  18.121  0.7163  18.202  1.1084  42.532  0.8421 42.576  1.3017 -0.4407120E-01 1.550295  
1 1 1 14 17 21 o 29.087  1.2537 9.6294  0.5672  10.458  0.6451  6.8062  1.1905  32.291  0.9988 25.883  2.2998 6.407911       2.507311  
1 1 1 14 17 22 o 24.357  1.2467 6.1431  0.5225  6.2923  0.6056  5.7089  1.0331  25.020  1.2103 23.695  2.1800 1.324759       2.493497  
1 1 1 14 17 23 o 19.122  1.5222 3.7034  0.5137  3.6777  0.5988  3.7750  0.9999  19.081  1.5690 19.162  2.6090 -0.8158302E-01 3.044440  
1 1 1 14 17 24 o 11.065  2.0154 1.0552  0.4714  0.4262  0.5777  2.3090  0.8156  7.4422  2.8209 14.688  2.8792 -7.245545      4.030787  
1 1 1 14 17 25 o 32.016  0.9632 10.425  0.5961  10.617  0.7560  10.108  0.9691  32.456  1.1646 31.577  1.5346 0.8788681      1.926438  
1 1 1 14 17 26 o 40.001  0.9531 16.230  0.7616  17.173  1.0801  15.297  1.0740  41.172  1.3117 38.830  1.3830 2.341923       1.906108  
1 1 1 14 17 27 o 25.217  1.6094 6.8559  0.7580  5.9334  1.2747  7.3606  0.9428  23.649  2.6950 26.785  1.7600 -3.135908      3.218775  
1 1 1 14 17 28 o 30.406  1.2288 9.7415  0.6826  10.129  0.8243  8.8972  1.2176  31.573  1.3054 29.238  2.0822 2.335236       2.457569  
1 1 1 14 17 29 o 10.508  2.1381 1.0986  0.4901  0.5867  0.6197  1.9534  0.8009  7.9381  2.9409 13.078  3.1043 -5.140374      4.276188  
1 1 1 14 17 30 o 7.6899  2.1476 0.3747  0.4890  0.0607  0.6215  0.8850  0.7923  6.2807  2.7109 9.0992  3.3316 -2.818547      4.295171  
1 1 1 14 17 31 o 5.0063  1.6713 -0.6435 0.4465  -0.9694 0.6307  -0.3162 0.6320  4.5138  2.1956 5.4987  2.5205 -0.9848466     3.342645  
1 1 1 14 17 32 o 26.692  1.0608 7.4326  0.5657  7.4208  0.8185  7.4433  0.7827  26.646  1.5360 26.739  1.4637 -0.9352493E-01 2.121664  
1 1 1 14 17 33 o 9.5462  2.3175 1.1065  0.5371  0.9347  0.7439  1.2936  0.7763  8.9373  3.2325 10.155  3.3217 -1.217701      4.634923  
1 1 1 14 17 34 o 11.758  2.3539 1.8575  0.5849  1.5914  0.8407  2.1072  0.8144  10.797  3.4517 12.719  3.2014 -1.921780      4.707845  
1 1 1 14 17 35 o 14.725  1.8850 2.4327  0.5270  3.6282  0.8882  1.7835  0.6546  17.521  2.5348 11.928  2.7907 5.593199       3.770004  
1 1 1 14 17 36 o 6.3319  1.9827 0.1439  0.5020  -0.2346 0.8393  0.3546  0.6263  6.0612  2.8272 6.6025  2.7805 -0.5412993     3.965389  
1 1 1 14 18 0  o 102.805 2.2347 106.081 4.5900  106.081 4.5900  106.081 4.5900  102.805 2.2347 102.805 2.2347 0.000000       0.000000  
1 1 1 14 18 1  o 104.650 1.2206 110.781 1.8981  111.265 2.0803  108.374 4.6385  105.435 0.9865 103.866 2.2329 1.569351       2.441153  
1 1 1 14 18 2  o 73.959  1.1493 55.780  1.3725  56.461  1.5444  53.224  2.9937  75.104  1.0282 72.814  2.0557 2.289955       2.298505  
1 1 1 14 18 3  o 79.041  1.1224 64.577  1.4014  65.879  1.5688  59.437  3.1180  81.131  0.9668 76.951  2.0259 4.179848       2.244800  
1 1 1 14 18 4  o 10.470  2.5954 0.9526  0.5110  0.9860  0.5449  0.7093  1.4706  9.7513  2.7024 11.189  4.4318 -1.437488      5.190736  
1 1 1 14 18 5  o 82.652  1.1932 69.562  1.6966  70.621  1.9607  66.404  3.3851  83.982  1.1673 81.322  2.0813 2.659889       2.386313  
1 1 1 14 18 6  o 76.887  1.2080 57.073  1.5048  55.587  1.6796  63.120  3.3879  74.509  1.1271 79.265  2.1371 -4.756401      2.416089  
1 1 1 14 18 7  f 27.232  1.6977 7.0137  0.7490  6.7202  0.8334  8.2470  1.7086  25.886  1.6097 28.577  2.9895 -2.690599      3.395334  
1 1 1 14 18 8  o 46.964  1.3058 22.367  1.0039  22.535  1.1339  21.756  2.1593  47.431  1.1954 46.496  2.3220 0.9349174      2.611629  
1 1 1 14 18 9  o 55.685  1.1937 29.408  1.0184  28.522  1.1160  33.817  2.4897  53.372  1.0455 57.998  2.1464 -4.625950      2.387474  
1 1 1 14 18 10 o 39.475  1.3800 17.289  0.8694  18.621  0.9933  12.928  1.7974  43.120  1.1518 35.829  2.5082 7.290955       2.760055  
1 1 1 14 18 11 o 51.425  1.3306 27.275  1.2654  28.574  1.5433  24.609  2.2104  53.389  1.4454 49.461  2.2345 3.927402       2.661211  
1 1 1 14 18 12 o 42.669  1.6359 18.340  1.3956  18.989  1.9836  17.704  1.9639  43.420  2.2841 41.918  2.3425 1.502308       3.271814  
1 1 1 14 18 13 o 60.293  1.1788 36.339  1.0904  36.246  1.2032  36.766  2.5802  60.159  1.0000 60.427  2.1350 -0.2679787     2.357549  
1 1 1 14 18 14 o 28.742  1.2962 8.0930  0.6935  7.7486  0.8313  8.8812  1.2576  27.787  1.4958 29.696  2.1174 -1.909214      2.592450  
1 1 1 14 18 15 o 54.090  0.9474 28.935  0.9450  28.305  1.1291  30.410  1.7269  53.151  1.0621 55.030  1.5690 -1.878933      1.894737  
1 1 1 14 18 16 o 41.512  0.9310 17.655  0.5047  17.776  0.5394  16.809  1.4297  42.145  0.6399 40.880  1.7487 1.264961       1.862093  
1 1 1 14 18 17 o 41.565  0.9558 17.833  0.5640  18.048  0.6130  16.645  1.4397  42.460  0.7219 40.669  1.7701 1.791653       1.911590  
1 1 1 14 18 18 o 16.434  1.4191 2.7175  0.4081  2.7106  0.4737  2.7374  0.8039  16.427  1.4418 16.441  2.4447 -0.1313782E-01 2.838189  
1 1 1 14 18 19 o 31.609  0.8879 10.036  0.5024  10.042  0.5911  10.021  0.9536  31.654  0.9337 31.563  1.5106 0.9054565E-01  1.775858  
1 1 1 14 18 20 o 23.408  1.1319 5.6645  0.4772  5.8647  0.5690  5.1902  0.8759  24.165  1.1774 22.651  1.9334 1.514162       2.263726  
1 1 1 14 18 21 o 15.209  1.6992 2.4673  0.4530  2.5708  0.5431  2.2306  0.8215  15.951  1.7024 14.467  2.9413 1.483294       3.398452  
1 1 1 14 18 22 o 23.792  1.1269 5.6995  0.5054  5.6584  0.6179  5.7826  0.8781  23.704  1.3035 23.880  1.8386 -0.1761131     2.253795  
1 1 1 14 18 23 o 22.328  1.1851 5.1131  0.4990  5.2477  0.6160  4.8561  0.8511  22.812  1.3502 21.845  1.9481 0.9665794      2.370214  
1 1 1 14 18 24 o 28.454  1.1311 8.5118  0.5729  8.9094  0.6808  7.5471  1.0604  29.736  1.1447 27.173  1.9512 2.562546       2.262202  
1 1 1 14 18 25 o 16.347  1.7768 2.8250  0.5129  2.8109  0.6108  2.8589  0.9444  16.554  1.8447 16.139  3.0372 0.4155350      3.553558  
1 1 1 14 18 26 o 23.695  1.2830 5.8068  0.6019  6.1125  0.8105  5.4311  0.8987  24.446  1.6577 22.943  1.9586 1.503759       2.565969  
1 1 1 14 18 27 o 19.122  2.3751 3.9973  0.7553  4.2754  1.5426  3.9096  0.8663  18.917  4.1883 19.327  2.2412 -0.4092503     4.750237  
1 1 1 14 18 28 o 6.8188  2.0680 0.0739  0.5065  -0.0331 0.7301  0.1731  0.7033  6.6347  2.9014 7.0029  2.9476 -0.3682113     4.136001  
1 1 1 14 18 29 o 20.453  1.2154 4.3518  0.4960  4.3834  0.7276  4.3243  0.6779  20.496  1.7750 20.410  1.6608 0.8555222E-01  2.430784  
1 1 1 14 18 30 o 18.626  1.3720 3.7065  0.5058  3.2575  0.7340  4.1128  0.6981  17.451  2.1029 19.801  1.7628 -2.350052      2.744017  
1 1 1 14 18 31 o 16.909  1.5171 3.0956  0.5099  3.5487  0.7364  2.6783  0.7068  18.167  2.0268 15.651  2.2581 2.515908       3.034293  
1 1 1 14 18 32 o 10.789  2.2148 1.4351  0.5078  1.5798  0.7209  1.2926  0.7153  11.338  3.0939 10.240  3.1700 1.097357       4.429574  
1 1 1 14 18 33 o 13.899  2.1428 2.4245  0.5785  2.4231  0.8373  2.4257  0.8002  13.824  3.1045 13.974  2.9543 -0.1496162     4.285515  
1 1 1 14 18 34 o 12.821  2.1562 2.0139  0.5432  2.7377  0.8601  1.5336  0.7006  14.756  3.0185 10.885  3.0799 3.871157       4.312435  
1 1 1 14 18 35 o 6.5566  2.0207 0.2388  0.4979  0.1811  0.7247  0.2903  0.6853  6.4901  2.8627 6.6232  2.8526 -0.1330166     4.041360  
1 1 1 14 19 4  o 29.089  1.6510 8.7738  0.6559  8.8734  0.7074  8.1637  1.7507  29.764  1.1883 28.414  3.0808 1.349909       3.302061  
1 1 1 14 19 5  o 49.051  1.2272 24.255  0.8631  24.303  0.9376  23.986  2.2095  49.272  0.9515 48.829  2.2625 0.4428902      2.454412  
1 1 1 14 19 6  o 14.591  2.5005 2.5891  0.6082  2.8537  0.6637  1.2023  1.5194  16.856  1.9686 12.325  4.5972 4.530193       5.000981  
1 1 1 14 19 7  o 59.499  1.1785 35.393  1.0741  35.326  1.1847  35.698  2.5455  59.403  0.9972 59.596  2.1357 -0.1928940     2.357002  
1 1 1 14 19 8  o 53.888  1.1930 29.577  0.9430  29.791  1.0310  28.484  2.3321  54.553  0.9450 53.223  2.1908 1.329815       2.385946  
1 1 1 14 19 9  o 44.355  1.2987 19.477  0.8294  19.355  0.8999  20.165  2.1363  43.965  1.0235 44.744  2.3872 -0.7794914     2.597351  
1 1 1 14 19 10 o 8.1743  2.3734 0.0464  0.5768  -0.2195 0.6798  0.7304  1.0903  6.2372  2.7590 10.111  3.8627 -3.874187      4.746854  
1 1 1 14 19 11 o 55.207  1.1243 30.596  1.2413  30.134  1.7522  31.061  1.7586  54.787  1.5991 55.627  1.5807 -0.8393402     2.248509  
1 1 1 14 19 12 o 44.566  1.2089 19.874  1.0754  21.459  1.5782  18.501  1.4693  46.218  1.7074 42.914  1.7119 3.304535       2.417810  
1 1 1 14 19 13 o 50.926  0.9510 25.864  0.8883  25.641  1.0602  26.389  1.6274  50.590  1.0478 51.262  1.5873 -0.6719551     1.901986  
1 1 1 14 19 14 o 42.815  1.0324 18.200  0.8152  17.886  0.9750  18.930  1.4859  42.240  1.1541 43.391  1.7122 -1.151302      2.064890  
1 1 1 14 19 15 o 35.215  1.1456 12.502  0.7434  12.558  0.8935  12.375  1.3402  35.381  1.2627 35.049  1.9118 0.3315964      2.291183  
1 1 1 14 19 16 o 16.487  1.8394 2.8968  0.3026  2.9128  0.3146  2.6999  1.1054  17.052  0.9224 15.921  3.5613 1.130434       3.678822  
1 1 1 14 19 17 o 38.726  0.9592 14.679  0.5026  14.546  0.5384  15.584  1.4031  38.118  0.7062 39.334  1.7836 -1.215908      1.918348  
1 1 1 14 19 18 o 17.283  1.7740 2.9710  0.4172  2.9250  0.4501  3.2515  1.1109  17.061  1.3190 17.506  3.2938 -0.4442940     3.548097  
1 1 1 14 19 19 o 29.455  1.1782 9.1401  0.5034  9.3280  0.5511  8.1944  1.2365  30.501  0.9034 28.409  2.1764 2.092773       2.356407  
1 1 1 14 19 20 o 23.131  1.3948 5.3883  0.5063  5.3639  0.5624  5.4929  1.1628  23.096  1.2176 23.167  2.5097 -0.7021713E-01 2.789506  
1 1 1 14 19 21 o 23.397  1.3436 5.3395  0.5022  5.2002  0.5582  5.9309  1.1504  22.731  1.2278 24.063  2.3904 -1.332014      2.687265  
1 1 1 14 19 22 o 7.8054  2.2506 0.2403  0.4799  0.1383  0.5481  0.5753  0.9932  6.3838  2.6394 9.2269  3.6461 -2.843067      4.501134  
1 1 1 14 19 23 o 6.9524  2.0338 0.1516  0.4454  0.0351  0.5560  0.3604  0.7442  6.1001  2.5965 7.8046  3.1311 -1.704570      4.067638  
1 1 1 14 19 24 o 37.291  0.7686 14.018  0.5723  14.244  0.8364  13.818  0.7848  37.566  1.1132 37.015  1.0601 0.5503235      1.537237  
1 1 1 14 19 25 o 35.415  0.8094 12.682  0.5724  12.610  0.8312  12.747  0.7894  35.308  1.1771 35.522  1.1111 -0.2135658     1.618704  
1 1 1 14 19 26 o 19.274  1.5180 3.8756  0.5733  3.8601  0.9031  3.8860  0.7421  19.160  2.3566 19.387  1.9139 -0.2263947     3.035908  
1 1 1 14 19 27 o 11.304  2.8217 1.3746  0.8877  2.1663  1.1294  0.0945  1.4360  13.450  3.9448 9.1575  4.0357 4.292299       5.643409  
1 1 1 14 19 28 o 20.336  1.4143 4.2038  0.5649  3.5097  0.7224  5.2960  0.9063  18.263  1.9778 22.409  2.0221 -4.145985      2.828554  
1 1 1 14 19 29 o 16.546  1.5405 2.9609  0.5025  2.8088  0.7639  3.0768  0.6672  16.059  2.3785 17.034  1.9584 -0.9748631     3.081012  
1 1 1 14 19 30 o 6.9525  2.0332 0.2563  0.4801  -0.1231 0.7164  0.5656  0.6468  6.2006  2.7813 7.7044  2.9663 -1.503816      4.066313  
1 1 1 14 19 31 o 7.7555  2.1334 0.5541  0.4837  0.8054  0.6932  0.3156  0.6752  8.5077  3.1162 7.0034  2.9145 1.504345       4.266766  
1 1 1 14 19 32 o 10.860  2.3085 1.5358  0.5578  1.1554  0.7959  1.9028  0.7819  9.5132  3.3533 12.207  3.1736 -2.693438      4.616964  
1 1 1 14 19 33 o 10.499  2.2263 1.3349  0.5299  2.1463  0.8238  0.7622  0.6921  12.862  3.2093 8.1362  3.0864 4.725716       4.452576  
1 1 1 14 19 34 o 5.5926  1.8363 -0.2573 0.4935  -0.3101 0.7063  -0.2069 0.6899  5.5367  2.5868 5.6485  2.6070 -0.1117959     3.672644  
1 1 1 14 19 35 o 6.7472  2.0548 0.3652  0.5027  0.3995  0.7192  0.3324  0.7030  6.8414  2.9338 6.6531  2.8776 0.1883512      4.109505  
1 1 1 14 20 0  o 2.8615  1.9239 -0.1023 0.3022  -0.1023 0.3022  -0.1023 0.3022  2.8615  1.9239 2.8615  1.9239 0.000000       0.000000  
1 1 1 14 20 1  o 45.076  0.9042 19.941  0.6006  19.747  0.6546  20.975  1.5105  44.424  0.7367 45.729  1.6516 -1.305008      1.808469  
1 1 1 14 20 2  o 33.789  1.1312 11.245  0.6607  11.048  0.7591  11.860  1.3421  33.214  1.1427 34.364  1.9527 -1.150772      2.262486  
1 1 1 14 20 3  o 42.557  1.0166 18.275  0.7885  18.451  0.9409  17.858  1.4451  42.925  1.0960 42.189  1.7126 0.7367401      2.033277  
1 1 1 14 20 4  o 55.604  0.8793 31.242  0.8266  31.480  0.9457  30.472  1.7016  56.083  0.8431 55.124  1.5434 0.9594841      1.758670  
1 1 1 14 20 5  o 56.831  0.8910 32.073  0.8584  31.821  0.9794  32.907  1.7825  56.384  0.8685 57.278  1.5560 -0.8946953     1.781971  
1 1 1 14 20 6  o 55.936  0.8976 31.592  0.8739  31.838  1.0138  30.877  1.7243  56.395  0.8988 55.477  1.5540 0.9176674      1.795234  
1 1 1 14 20 7  o 96.334  0.9445 92.384  1.6327  91.565  1.9191  94.531  3.1063  95.620  1.0035 97.048  1.6004 -1.427994      1.888997  
1 1 1 14 20 8  o 60.129  0.9144 37.163  0.9793  38.341  1.1580  34.209  1.8346  61.879  0.9357 58.379  1.5713 3.499622       1.828815  
1 1 1 14 20 9  o 36.221  1.1014 13.176  0.7089  13.185  0.8303  13.152  1.3614  36.274  1.1445 36.167  1.8822 0.1076698      2.202819  
1 1 1 14 20 10 o 63.419  0.9014 39.838  1.0263  39.236  1.2049  41.429  1.9587  62.592  0.9625 64.246  1.5244 -1.653931      1.802833  
1 1 1 14 20 11 o 38.981  1.3111 15.233  1.0159  13.013  1.3952  17.737  1.4821  35.958  1.9401 42.004  1.7642 -6.046261      2.622258  
1 1 1 14 20 12 o 40.956  1.1059 16.734  0.8750  16.411  1.0980  17.296  1.4483  40.441  1.3576 41.472  1.7462 -1.030750      2.211804  
1 1 1 14 20 13 o 85.929  0.9373 73.345  1.4657  72.307  1.7370  75.914  2.7313  84.944  1.0224 86.914  1.5713 -1.969452      1.874655  
1 1 1 14 20 14 o 30.973  1.2861 10.261  0.7213  11.308  0.8813  8.1339  1.2555  33.569  1.3126 28.378  2.2121 5.190950       2.572214  
1 1 1 14 20 15 o 28.552  1.4468 8.3232  0.8066  8.7280  1.0492  7.7381  1.2613  29.442  1.7819 27.662  2.2798 1.780081       2.893566  
1 1 1 14 20 16 o 39.432  0.9215 15.213  0.4389  15.112  0.4624  16.131  1.3957  38.856  0.5950 40.007  1.7443 -1.150463      1.843017  
1 1 1 14 20 17 o 6.2359  1.8698 0.1254  0.3571  0.3324  0.3810  -1.3750 1.0257  6.3343  2.3111 6.1375  2.9398 0.1967549      3.739499  
1 1 1 14 20 18 o 20.147  1.1469 4.0775  0.4622  4.0775  0.4622  ?       ?       20.147  1.1469 ?       ?      ?              ?         
1 1 1 14 20 19 o 21.271  1.5835 5.1955  0.4689  5.4775  0.5144  3.8113  1.1398  23.349  1.1016 19.194  2.9691 4.154581       3.166916  
1 1 1 14 20 20 o 30.760  1.0835 9.2412  0.5324  9.0384  0.5921  10.097  1.2161  30.000  0.9869 31.520  1.9291 -1.519508      2.166916  
1 1 1 14 20 21 o 39.114  0.9800 15.697  0.5988  15.855  0.6665  15.035  1.3634  39.749  0.8383 38.479  1.7717 1.270237       1.960000  
1 1 1 14 20 22 f 18.619  1.2347 3.4949  0.4572  3.1589  0.6094  3.9276  0.6916  17.609  1.7304 19.629  1.7618 -2.019194      2.469446  
1 1 1 14 20 23 o 39.222  0.7706 15.601  0.5976  16.082  0.7951  14.976  0.9061  39.950  0.9951 38.493  1.1769 1.457241       1.541216  
1 1 1 14 20 24 o 8.0943  2.0846 0.5951  0.4509  0.8220  0.6007  0.3022  0.6824  8.8609  2.9219 7.3276  2.9740 1.533293       4.169154  
1 1 1 14 20 25 o 13.084  1.8430 1.9569  0.4639  2.4984  0.6200  1.2681  0.6993  15.521  1.9973 10.647  3.0981 4.873698       3.686076  
1 1 1 14 20 26 o 8.5224  2.0990 0.4278  0.5166  1.4518  0.7774  -0.3818 0.6913  11.271  3.2624 5.7735  2.6421 5.497788       4.198064  
1 1 1 14 20 27 o 8.2875  2.4865 0.1491  0.7414  0.9201  1.1097  -0.4726 0.9965  9.7528  3.8540 6.8223  3.1428 2.930552       4.972990  
1 1 1 14 20 28 o 8.4007  2.2210 0.6962  0.5342  1.0482  0.6810  0.1331  0.8614  9.5070  3.1112 7.2943  3.1706 2.212770       4.442047  
1 1 1 14 20 29 f 16.489  1.5945 2.9423  0.5238  2.6091  0.7192  3.3187  0.7643  15.456  2.3266 17.521  2.1810 -2.065293      3.188965  
1 1 1 14 20 30 o 16.519  1.5524 2.9804  0.5127  3.0452  0.7379  2.9199  0.7128  16.682  2.2115 16.356  2.1791 0.3263683      3.104740  
1 1 1 14 20 31 o 8.3517  2.3102 0.6661  0.5706  1.1798  0.8737  0.2842  0.7534  9.6431  3.5017 7.0603  3.0143 2.582819       4.620436  
1 1 1 14 20 32 o 18.078  1.6605 3.6086  0.5836  4.2323  0.9691  3.2537  0.7309  19.078  2.5397 17.078  2.1400 2.000088       3.321088  
1 1 1 14 20 33 o 13.514  1.9426 2.2778  0.5153  1.8871  0.7309  2.6639  0.7267  11.966  3.0456 15.063  2.4121 -3.097342      3.885144  
1 1 1 14 20 34 o 7.1216  2.1012 0.4991  0.5004  0.3979  0.7100  0.5991  0.7055  6.8692  2.9293 7.3739  3.0133 -0.5047307     4.202461  
1 1 1 14 21 0  o 5.3980  2.7302 0.4329  0.3624  0.4329  0.3624  0.4329  0.3624  5.3980  2.7302 5.3980  2.7302 0.000000       0.000000  
1 1 1 14 21 1  o 37.782  0.9723 13.243  0.5345  12.791  0.5778  15.927  1.4084  35.747  0.8081 39.816  1.7687 -4.069302      1.944539  
1 1 1 14 21 2  o 45.195  0.9369 21.230  0.6746  21.753  0.7583  19.243  1.4779  46.617  0.8133 43.774  1.6881 2.843365       1.873800  
1 1 1 14 21 3  o 41.240  1.0367 17.433  0.7800  18.006  0.9374  16.143  1.4062  42.394  1.1056 40.085  1.7540 2.308456       2.073376  
1 1 1 14 21 4  o 78.285  0.8838 61.521  1.2173  61.619  1.4180  61.247  2.3736  78.449  0.9038 78.122  1.5192 0.3264236      1.767688  
1 1 1 14 21 5  o 49.260  0.9331 24.569  0.7853  24.793  0.9031  23.873  1.5903  49.761  0.9075 48.759  1.6308 1.001480       1.866245  
1 1 1 14 21 6  f 39.600  1.0411 15.388  0.6955  15.099  0.7899  16.386  1.4671  38.826  1.0173 40.375  1.8169 -1.549271      2.082288  
1 1 1 14 21 7  o 71.930  0.8877 52.534  1.1503  53.429  1.3645  50.337  2.1383  73.043  0.9341 70.817  1.5097 2.225899       1.775311  
1 1 1 14 21 8  o 52.686  0.9336 27.334  0.8613  26.809  0.9957  28.894  1.7165  51.736  0.9623 53.636  1.6001 -1.899612      1.867181  
1 1 1 14 21 9  o 8.2456  2.3173 0.3844  0.5684  0.6567  0.6708  -0.3084 1.0701  8.6458  3.0754 7.8454  3.4672 0.8003964      4.634548  
1 1 1 14 21 10 o 32.606  1.1845 10.433  0.6950  10.118  0.8145  11.278  1.3328  31.758  1.2823 33.454  1.9920 -1.696287      2.369062  
1 1 1 14 21 11 o 53.053  1.1447 27.993  1.2081  31.655  1.8230  25.125  1.6132  56.113  1.6244 49.993  1.6134 6.119808       2.289482  
1 1 1 14 21 12 o 50.652  0.9707 25.523  0.8896  25.216  1.0506  26.301  1.6722  50.159  1.0473 51.144  1.6348 -0.9845772     1.941472  
1 1 1 14 21 13 o 12.997  2.1624 1.2413  0.6034  0.3223  0.7208  3.3940  1.1031  7.7506  3.0924 18.243  3.0235 -10.49213      4.324851  
1 1 1 14 21 14 o 32.012  1.2023 10.242  0.7126  10.111  0.8561  10.535  1.2857  31.726  1.3492 32.297  1.9904 -0.5712090     2.404546  
1 1 1 14 21 15 o 9.7428  2.5094 0.7681  0.6017  0.6326  0.7296  1.0561  1.0640  8.6944  3.1958 10.791  3.8697 -2.096896      5.018745  
1 1 1 14 21 16 o 35.157  0.9872 12.524  0.4223  12.547  0.4462  12.332  1.3067  35.398  0.6303 34.916  1.8712 0.4818230      1.974460  
1 1 1 14 21 17 o 20.577  1.4263 4.1882  0.3940  4.1505  0.4216  4.4486  1.1066  20.332  1.0367 20.821  2.6575 -0.4887638     2.852588  
1 1 1 14 21 18 o 31.450  1.0638 9.9730  0.4766  9.9684  0.5168  9.9990  1.2319  31.529  0.8196 31.371  1.9635 0.1580753      2.127645  
1 1 1 14 21 19 o 21.629  0.9135 4.6545  0.3867  4.4413  0.4933  4.9947  0.6229  21.009  1.1740 22.250  1.3998 -1.241230      1.826942  
1 1 1 14 21 20 f 24.142  0.9517 5.9517  0.4529  6.3934  0.6067  5.3954  0.6809  25.189  1.2042 23.095  1.4740 2.093052       1.903411  
1 1 1 14 21 21 o 13.861  1.6394 2.0701  0.4314  2.3312  0.5738  1.7307  0.6542  15.085  1.9019 12.636  2.6709 2.449100       3.278887  
1 1 1 14 21 22 f 19.900  1.1766 4.0555  0.4615  4.1010  0.6057  3.9927  0.7125  20.071  1.5088 19.729  1.8058 0.3418350      2.353142  
1 1 1 14 21 23 o 32.327  0.8645 10.312  0.5508  9.0359  0.7089  12.256  0.8748  29.881  1.1862 34.774  1.2579 -4.893229      1.729006  
1 1 1 14 21 24 o 26.767  0.9823 7.2040  0.5206  6.6916  0.6808  7.9255  0.8079  25.657  1.3268 27.878  1.4489 -2.221859      1.964620  
1 1 1 14 21 25 o 5.3912  1.7682 -0.4584 0.4495  -0.5012 0.5911  -0.3996 0.6922  5.0403  2.3591 5.7421  2.6345 -0.7018118     3.536319  
1 1 1 14 21 26 o 15.261  2.0427 2.6364  0.5873  2.5746  0.9633  2.6730  0.7410  14.747  3.3427 15.774  2.3487 -1.026979      4.085356  
1 1 1 14 21 27 o 8.6384  2.5525 0.5468  0.7374  0.4429  1.0981  0.6321  0.9951  8.5529  3.6450 8.7239  3.5742 -0.1709862     5.105010  
1 1 1 14 21 28 o 8.7495  2.3027 0.8380  0.5437  1.0431  0.6416  0.3154  1.0242  9.4331  3.0156 8.0659  3.4809 1.367256       4.605432  
1 1 1 14 21 29 o 25.133  1.1289 6.6143  0.5622  6.5315  0.7448  6.7240  0.8572  25.028  1.4878 25.238  1.6981 -0.2102013     2.257719  
1 1 1 14 21 30 o 11.538  2.5677 1.6266  0.6225  1.3002  0.7470  2.3688  1.1263  10.123  3.2555 12.953  3.9715 -2.829370      5.135322  
1 1 1 14 21 31 o 7.9159  2.2054 0.2685  0.5595  -0.4651 0.7052  1.5141  0.9189  5.3920  2.5335 10.440  3.6105 -5.047827      4.410710  
1 1 1 14 21 32 o 7.4407  2.1010 0.5514  0.5057  0.9014  0.6486  0.0087  0.8076  8.4318  3.0216 6.4496  2.9200 1.982179       4.201911  
1 1 1 14 21 33 o 6.2155  1.9879 0.0342  0.5213  0.0285  0.6787  0.0423  0.8142  6.0015  2.6990 6.4296  2.9192 -0.4281201     3.975751  
1 1 1 14 22 0  o 23.561  0.9838 5.5846  0.4618  5.5846  0.4618  5.5846  0.4618  23.561  0.9838 23.561  0.9838 0.000000       0.000000  
1 1 1 14 22 1  o 39.331  0.5251 15.500  0.4016  15.413  0.6477  15.555  0.5119  39.237  0.8254 39.425  0.6492 -0.1880836     1.050127  
1 1 1 14 22 2  o 27.292  1.2732 7.5349  0.5218  7.5588  0.5733  7.4199  1.2597  27.468  1.0435 27.116  2.3227 0.3521481      2.546392  
1 1 1 14 22 3  o 21.382  1.5568 4.3075  0.5157  4.1443  0.5661  5.1033  1.2499  20.324  1.3927 22.441  2.7848 -2.117395      3.113663  
1 1 1 14 22 4  o 54.716  0.9063 29.517  0.8241  29.122  0.9313  30.943  1.7690  53.929  0.8635 55.502  1.5937 -1.573112      1.812557  
1 1 1 14 22 5  o 11.366  2.3115 1.4559  0.5305  1.6756  0.6004  0.6733  1.1331  12.666  2.4577 10.066  3.9157 2.600319       4.623082  
1 1 1 14 22 6  o 12.174  2.2213 0.8285  0.5448  0.1515  0.6164  3.2433  1.1641  6.8197  2.8068 17.528  3.4436 -10.70807      4.442533  
1 1 1 14 22 7  o 56.343  0.9226 32.445  0.9140  33.129  1.0699  30.598  1.7585  57.509  0.9302 55.177  1.5935 2.331730       1.845141  
1 1 1 14 22 8  o 18.954  1.7714 3.5979  0.5977  3.5502  0.6989  3.7278  1.1535  18.776  1.8610 19.132  3.0145 -0.3556061     3.542716  
1 1 1 14 22 9  o 31.701  1.1800 9.9541  0.6703  9.7676  0.7855  10.454  1.2856  31.202  1.2588 32.201  1.9962 -0.9981060     2.359960  
1 1 1 14 22 10 o 33.528  1.3956 11.329  0.9356  11.547  1.3414  11.122  1.3056  33.841  1.9820 33.216  1.9653 0.6252747      2.791207  
1 1 1 14 22 11 o 7.3006  2.3454 -0.6605 0.7512  -0.2691 1.0915  -1.0128 1.0354  7.9755  3.5161 6.6257  3.1049 1.349811       4.690750  
1 1 1 14 22 12 o 9.0989  2.4305 0.4309  0.5808  0.1019  0.6957  1.1874  1.0549  7.0332  2.9446 11.165  3.8676 -4.131359      4.860997  
1 1 1 14 22 13 o 11.020  2.4752 1.1527  0.5829  0.9479  0.7071  1.5869  1.0297  9.7322  3.1702 12.307  3.8022 -2.574638      4.950486  
1 1 1 14 22 14 o 8.9473  2.3032 0.6434  0.5882  1.1291  0.7051  -0.4674 1.0664  10.399  3.1333 7.4959  3.3765 2.902788       4.606358  
1 1 1 14 22 15 o 31.718  1.1972 10.412  0.6996  10.840  0.8494  9.5084  1.2334  32.825  1.2939 30.610  2.0146 2.214603       2.394351  
1 1 1 14 22 16 o 11.151  2.0803 1.1270  0.3218  1.0877  0.3386  1.4929  1.0327  10.374  1.6321 11.928  3.8270 -1.554502      4.160522  
1 1 1 14 22 17 o 17.362  1.7082 3.1568  0.3853  3.1652  0.4141  3.1030  1.0511  17.738  1.1673 16.987  3.2109 0.7511806      3.416499  
1 1 1 14 22 18 o 13.058  1.4439 1.7143  0.3743  1.5225  0.4945  1.9718  0.5727  12.218  2.0235 13.899  2.0603 -1.681322      2.887849  
1 1 1 14 22 19 o 26.712  0.8541 7.1049  0.4513  6.6094  0.5888  7.8110  0.7028  25.608  1.1496 27.816  1.2634 -2.208237      1.708117  
1 1 1 14 22 20 o 36.191  0.7454 13.258  0.5304  13.503  0.6931  12.911  0.8239  36.626  0.9462 35.757  1.1521 0.8691483      1.490851  
1 1 1 14 22 21 o 16.212  1.4018 2.7675  0.4428  3.0499  0.5856  2.3902  0.6769  17.265  1.6958 15.158  2.2326 2.106469       2.803625  
1 1 1 14 22 22 o 17.306  1.3464 3.1537  0.4537  3.4536  0.5976  2.7457  0.6972  18.370  1.6266 16.243  2.1461 2.127520       2.692888  
1 1 1 14 22 23 o 9.4975  2.0718 0.9961  0.4425  1.2006  0.5896  0.7324  0.6697  10.392  2.7813 8.6032  3.0715 1.788563       4.143637  
1 1 1 14 22 24 o 9.5014  2.1403 0.9851  0.4536  0.8982  0.5981  1.1027  0.6959  9.0719  2.9125 9.9308  3.1370 -0.8589344     4.280551  
1 1 1 14 22 25 f 16.386  1.4822 2.8456  0.4810  2.8171  0.6368  2.8834  0.7340  16.356  1.9465 16.416  2.2357 -0.5992126E-01 2.964338  
1 1 1 14 22 26 o 7.6388  2.3088 0.2784  0.6166  -0.2172 1.1104  0.4993  0.7415  7.4718  3.3969 7.8059  3.1279 -0.3340282     4.617628  
1 1 1 14 22 27 o 6.5402  2.1419 -0.4847 0.6601  -0.7869 0.8817  -0.0993 0.9957  5.8429  2.7777 7.2374  3.2612 -1.394483      4.283811  
1 1 1 14 22 28 o 9.4260  2.1707 1.0771  0.4812  1.2866  0.6350  0.7947  0.7374  10.325  2.9357 8.5273  3.1982 1.797424       4.341336  
1 1 1 14 22 29 o 8.0577  3.0952 0.6936  0.7032  0.6936  0.7032  ?       ?       8.0577  3.0952 ?       ?      ?              ?         
1 1 1 14 22 30 o 15.356  1.9430 2.9676  0.5575  3.8676  0.7593  1.9144  0.8213  18.709  2.0292 12.003  3.3142 6.705744       3.886094  
1 1 1 14 22 31 o 7.9615  2.1939 0.7433  0.5046  0.8291  0.6595  0.6220  0.7837  8.2019  3.0348 7.7211  3.1691 0.4807444      4.387881  
1 1 1 14 22 32 o 10.254  2.3498 1.5498  0.5676  1.7427  0.7071  1.2003  0.9516  11.389  3.0447 9.1188  3.5799 2.270074       4.699536  
1 1 1 14 23 0  o 88.570  1.1120 78.581  1.9690  78.581  1.9690  78.581  1.9690  88.570  1.1120 88.570  1.1120 0.000000       0.000000  
1 1 1 14 23 1  o 67.230  0.5676 45.072  0.7588  46.895  1.1459  43.649  1.0125  68.431  0.8372 66.028  0.7667 2.402916       1.135286  
1 1 1 14 23 2  o 39.708  0.6997 15.598  0.5253  16.408  0.9156  15.201  0.6414  40.454  1.1317 38.961  0.8231 1.492355       1.399342  
1 1 1 14 23 3  o 34.045  1.0940 11.410  0.5918  11.260  0.6582  12.042  1.3518  33.523  0.9817 34.567  1.9553 -1.044640      2.187938  
1 1 1 14 23 4  o 26.681  1.2969 6.9731  0.5677  6.8323  0.6375  7.5124  1.2477  26.099  1.2214 27.263  2.2883 -1.163776      2.593899  
1 1 1 14 23 5  o 76.834  0.8986 59.857  1.2275  60.622  1.4427  57.854  2.3362  77.791  0.9273 75.876  1.5395 1.914658       1.797174  
1 1 1 14 23 6  o 28.716  1.2861 8.5064  0.6185  8.6848  0.7076  7.9283  1.2736  29.426  1.2024 28.006  2.2738 1.419327       2.572143  
1 1 1 14 23 7  f 17.800  1.9355 3.2734  0.5706  3.2767  0.6558  3.2631  1.1576  18.037  1.8178 17.563  3.4175 0.4742851      3.870908  
1 1 1 14 23 8  o 32.657  1.1669 10.939  0.6643  11.164  0.7742  10.309  1.2940  33.361  1.1603 31.954  2.0248 1.406721       2.333713  
1 1 1 14 23 9  o 22.993  1.5111 5.5892  0.6123  5.8962  0.7250  4.8256  1.1433  24.212  1.4972 21.774  2.6254 2.438284       3.022277  
1 1 1 14 23 10 o 28.322  1.5157 8.1245  0.8577  8.1790  1.2424  8.0748  1.1856  28.405  2.1869 28.239  2.0992 0.1664543      3.031387  
1 1 1 14 23 11 o 8.9371  2.4314 0.5013  0.5744  0.3303  0.6899  0.8875  1.0371  7.6168  3.0297 10.257  3.8037 -2.640567      4.862839  
1 1 1 14 23 12 o 25.617  1.3652 6.5741  0.6430  6.4659  0.7677  6.8283  1.1768  25.330  1.5154 25.905  2.2713 -0.5754395     2.730433  
1 1 1 14 23 13 o 10.096  2.2776 1.0675  0.5730  1.5428  0.6941  0.0505  1.0154  11.999  2.9168 8.1935  3.4989 3.805456       4.555205  
1 1 1 14 23 14 o 14.458  2.1883 2.3909  0.5893  2.7327  0.7188  1.6904  1.0290  16.371  2.1953 12.544  3.7861 3.827394       4.376566  
1 1 1 14 23 15 o 11.885  2.4255 1.5106  0.5850  1.5147  0.7127  1.5023  1.0243  11.849  3.0025 11.921  3.8101 -0.7170582E-01 4.850980  
1 1 1 14 23 16 o 19.143  0.8958 3.7288  0.3381  3.9519  0.4507  3.4415  0.5114  19.819  1.1370 18.467  1.3845 1.351223       1.791578  
1 1 1 14 23 17 o 37.870  0.6544 14.534  0.4901  15.433  0.6591  13.421  0.7330  39.208  0.8405 36.532  1.0032 2.676018       1.308711  
1 1 1 14 23 18 o 19.490  1.0468 3.8027  0.4034  3.5246  0.5252  4.2028  0.6300  18.647  1.4083 20.333  1.5492 -1.686333      2.093634  
1 1 1 14 23 19 o 23.789  0.9382 5.7924  0.4388  6.0814  0.5791  5.4026  0.6724  24.527  1.1805 23.052  1.4585 1.474909       1.876400  
1 1 1 14 23 20 f 27.717  0.8789 7.9172  0.4772  8.6716  0.6348  6.9373  0.7235  29.304  1.0832 26.130  1.3844 3.174026       1.757811  
1 1 1 14 23 21 o 19.077  1.1974 3.7648  0.4489  3.9155  0.5904  3.5583  0.6912  19.584  1.5072 18.570  1.8611 1.013971       2.394837  
1 1 1 14 23 22 o 5.8459  1.8369 -0.1407 0.4293  -0.0227 0.5617  -0.3065 0.6657  5.8972  2.5617 5.7946  2.6332 0.1026282      3.673704  
1 1 1 14 23 23 o 12.633  1.8831 1.7336  0.4570  1.4527  0.5945  2.1393  0.7146  11.390  2.6561 13.876  2.6701 -2.486302      3.766232  
1 1 1 14 23 24 o 17.619  1.3618 3.2176  0.4756  2.8275  0.6250  3.7540  0.7330  16.381  1.9078 18.857  1.9437 -2.475599      2.723583  
1 1 1 14 23 25 o 9.1765  2.1580 0.9660  0.4664  1.0724  0.6257  0.8331  0.6995  9.6006  2.9636 8.7523  3.1377 0.8483562      4.315989  
1 1 1 14 23 26 o 9.3303  2.5706 0.6718  0.7441  1.7778  1.1359  -0.1596 0.9848  11.581  4.0133 7.0797  3.2134 4.501245       5.141212  
1 1 1 14 23 27 o 9.7991  2.6233 1.1737  0.6890  1.3530  0.7812  0.5455  1.4626  10.414  3.3271 9.1838  4.0567 1.230663       5.246587  
1 1 1 14 23 28 o 7.5525  2.2211 0.3946  0.5476  0.1381  0.7068  0.7795  0.8660  6.5864  2.8676 8.5187  3.3925 -1.932233      4.442109  
1 1 1 14 23 29 o 8.4712  2.1639 0.7982  0.5205  1.3679  0.7160  0.1596  0.7580  10.237  3.1721 6.7057  2.9441 3.531081       4.327797  
1 1 1 14 23 30 o 10.070  2.2455 1.3770  0.5074  1.4581  0.6563  1.2566  0.7999  10.578  2.9771 9.5620  3.3625 1.016040       4.491027  
1 1 1 14 23 31 o 6.1735  1.9715 -0.0810 0.5522  0.3861  0.6900  -0.9127 0.9208  6.8429  2.9019 5.5042  2.6696 1.338669       3.943033  
1 1 1 14 24 0  o 52.645  1.0052 27.778  1.0575  27.778  1.0575  27.778  1.0575  52.645  1.0052 52.645  1.0052 0.000000       0.000000  
1 1 1 14 24 1  o 52.626  0.7120 27.777  0.7476  27.516  1.0922  28.008  1.0256  52.388  1.0424 52.864  0.9700 -0.4755020     1.423934  
1 1 1 14 24 2  o 44.460  0.5567 19.806  0.4853  19.749  0.7652  19.844  0.6277  44.400  0.8618 44.520  0.7050 -0.1199913     1.113385  
1 1 1 14 24 3  o 63.971  0.7120 41.080  0.9012  40.643  1.3754  41.410  1.1929  63.660  1.0803 64.282  0.9279 -0.6220284     1.424068  
1 1 1 14 24 4  o 18.911  1.9059 4.2158  0.5437  4.6327  0.6219  2.8622  1.1205  21.466  1.4485 16.357  3.5258 5.108463       3.811766  
1 1 1 14 24 5  o 35.460  1.0920 13.001  0.6532  13.318  0.7502  12.006  1.3282  36.442  1.0293 34.477  1.9262 1.964855       2.183974  
1 1 1 14 24 6  o 18.425  1.8958 3.6921  0.5574  3.8475  0.6386  3.1947  1.1424  19.540  1.6339 17.310  3.4215 2.230059       3.791620  
1 1 1 14 24 7  f 9.9972  2.4581 0.8925  0.5423  0.8391  0.6258  1.0536  1.0870  9.1685  2.9824 10.826  3.9083 -1.657286      4.916264  
1 1 1 14 24 8  o 29.972  1.2263 9.4646  0.6413  9.9314  0.7539  8.2427  1.2196  31.442  1.1989 28.502  2.1396 2.939999       2.452595  
1 1 1 14 24 9  o 15.009  2.2551 2.5299  0.6544  3.0672  0.8426  1.7130  1.0390  17.340  2.4296 12.678  3.7999 4.661152       4.510296  
1 1 1 14 24 10 o 47.221  1.1706 22.522  1.1055  22.495  1.5720  22.548  1.5549  47.190  1.6656 47.252  1.6454 -0.6126022E-01 2.341247  
1 1 1 14 24 11 o 54.021  0.9317 28.677  0.9084  27.788  1.0666  31.024  1.7335  52.609  1.0137 55.434  1.5636 -2.825340      1.863437  
1 1 1 14 24 12 o 22.308  1.4708 4.8563  0.6105  4.5217  0.7283  5.6470  1.1197  21.132  1.7233 23.484  2.3839 -2.351410      2.941510  
1 1 1 14 24 13 o 23.763  1.4413 5.8796  0.6321  6.1076  0.7685  5.4029  1.1114  24.580  1.5633 22.945  2.4217 1.634321       2.882509  
1 1 1 14 24 14 o 6.9150  1.8597 0.2443  0.2940  0.6830  0.6753  0.1417  0.3266  8.6314  3.0841 5.1985  2.0790 3.432872       3.719336  
1 1 1 14 24 15 o 5.4153  1.6160 0.0436  0.2975  0.0258  0.3940  0.0673  0.4539  5.1730  2.1931 5.6575  2.3740 -0.4844661     3.231987  
1 1 1 14 24 16 o 5.8997  1.7224 0.0841  0.3299  -0.0728 0.4315  0.3048  0.5116  5.0944  2.2291 6.7051  2.6265 -1.610749      3.444892  
1 1 1 14 24 17 o 21.679  0.9208 4.6961  0.3932  4.4089  0.5074  5.1277  0.6221  20.879  1.2152 22.479  1.3838 -1.599974      1.841641  
1 1 1 14 24 18 o 11.323  1.7700 1.3840  0.3860  1.3257  0.5037  1.4670  0.6007  11.074  2.3460 11.573  2.6509 -0.4993877     3.539922  
1 1 1 14 24 19 o 15.345  1.3480 2.3642  0.4079  2.0188  0.5267  2.8814  0.6446  13.989  1.8826 16.700  1.9299 -2.710732      2.696045  
1 1 1 14 24 20 o 6.2446  1.8660 0.0808  0.4073  0.2606  0.5320  -0.1738 0.6331  6.5799  2.6442 5.9093  2.6336 0.6705141      3.731931  
1 1 1 14 24 21 o 8.4472  2.0732 0.7316  0.4246  0.7430  0.5516  0.7150  0.6651  8.3966  2.8000 8.4979  3.0583 -0.1012774     4.146465  
1 1 1 14 24 22 o 5.1125  1.6962 -0.5297 0.4298  -0.6207 0.5608  -0.4002 0.6692  4.6462  2.2119 5.5787  2.5721 -0.9325876     3.392328  
1 1 1 14 24 23 o 11.891  1.9704 1.5942  0.4599  1.2631  0.6054  2.0460  0.7073  10.419  2.8317 13.363  2.7408 -2.944058      3.940855  
1 1 1 14 24 24 o 21.841  1.1876 5.0489  0.5099  5.4808  0.6826  4.5038  0.7669  23.014  1.4831 20.667  1.8554 2.347193       2.375262  
1 1 1 14 24 25 o 8.1216  2.1476 0.6116  0.4988  0.1527  0.6925  1.1063  0.7190  6.6637  2.8688 9.5795  3.1967 -2.915819      4.295205  
1 1 1 14 24 26 o 21.990  2.4162 5.6555  1.0302  4.8379  1.2800  7.1594  1.7360  20.109  3.1827 23.871  3.6363 -3.762196      4.832404  
1 1 1 14 24 27 o 11.039  2.9007 1.6218  0.7879  1.3614  0.9266  2.3014  1.4968  10.112  3.6127 11.967  4.5391 -1.854332      5.801336  
1 1 1 14 24 28 o 6.8388  2.0811 0.2579  0.5133  0.2273  0.6960  0.2944  0.7600  6.6715  2.8741 7.0061  3.0106 -0.3346710     4.162227  
1 1 1 14 24 29 o 6.9528  2.0695 0.1830  0.5217  -0.3939 0.6954  0.9257  0.7890  5.3882  2.5285 8.5173  3.2769 -3.129089      4.138989  
1 1 1 14 24 30 o 6.7571  2.1016 0.0248  0.5459  -0.4637 0.6843  0.8800  0.9054  5.1919  2.4582 8.3222  3.4094 -3.130297      4.203169  
1 1 1 14 25 0  o 59.210  0.8089 35.115  0.9576  35.115  0.9576  35.115  0.9576  59.210  0.8089 59.210  0.8089 0.000000       0.000000  
1 1 1 14 25 1  f 48.614  0.5774 23.719  0.5605  22.308  0.7967  25.103  0.7887  47.177  0.8444 50.052  0.7879 -2.875332      1.154845  
1 1 1 14 25 2  o 6.4986  1.6980 0.2672  0.3288  -0.2687 0.5265  0.6098  0.4210  5.2344  2.3643 7.7628  2.4378 -2.528381      3.395991  
1 1 1 14 25 3  o 29.521  0.6740 8.5709  0.3762  9.2589  0.6596  8.2390  0.4581  30.368  1.0860 28.673  0.7988 1.695389       1.348091  
1 1 1 14 25 4  o 40.947  0.5791 16.914  0.4457  16.485  0.7715  17.129  0.5460  40.538  0.9516 41.356  0.6601 -0.8179016     1.158107  
1 1 1 14 25 5  o 9.4905  2.3150 0.8824  0.5070  1.0080  0.5864  0.5104  1.0093  9.7897  2.8333 9.1913  3.6618 0.5984840      4.629951  
1 1 1 14 25 6  o 33.099  1.1063 10.769  0.6288  10.507  0.7193  11.618  1.2954  32.341  1.1120 33.858  1.9130 -1.517006      2.212692  
1 1 1 14 25 7  o 22.358  1.4756 4.8807  0.5797  4.6721  0.6685  5.5135  1.1643  21.515  1.5535 23.201  2.5093 -1.685383      2.951283  
1 1 1 14 25 8  o 39.441  1.0244 14.928  0.7109  14.153  0.8185  17.308  1.4345  37.530  1.0904 41.351  1.7346 -3.821205      2.048858  
1 1 1 14 25 9  o 31.617  1.4100 10.062  0.8835  12.177  1.3173  8.3334  1.1911  34.630  1.9019 28.605  2.0819 6.025476       2.819907  
1 1 1 14 25 10 o 13.843  2.1596 2.4110  0.5879  3.1139  0.7113  0.8948  1.0446  17.486  2.0339 10.199  3.8103 7.287144       4.319161  
1 1 1 14 25 11 o 15.043  2.0990 2.4941  0.5674  2.6464  0.6823  2.1528  1.0217  16.099  2.1192 13.987  3.6238 2.111910       4.197932  
1 1 1 14 25 12 o 24.368  1.3964 6.0089  0.6225  5.9368  0.7416  6.1809  1.1454  24.219  1.5309 24.517  2.3359 -0.2984200     2.792891  
1 1 1 14 25 13 o 16.137  1.2250 2.5650  0.3410  2.8233  0.7000  2.4847  0.3904  16.583  2.1105 15.690  1.2441 0.8928699      2.449938  
1 1 1 14 25 14 o 14.400  1.0707 2.1066  0.3066  2.1039  0.4121  2.1099  0.4588  14.402  1.4308 14.398  1.5932 0.3792763E-02  2.141409  
1 1 1 14 25 15 o 6.4513  1.7374 0.2845  0.3304  0.5323  0.4335  -0.0588 0.5103  7.3282  2.4821 5.5745  2.4317 1.753673       3.474797  
1 1 1 14 25 16 o 8.2033  1.7018 0.4549  0.3530  -0.1340 0.4482  1.4176  0.5730  5.0124  2.2258 11.394  2.5750 -6.381684      3.403628  
1 1 1 14 25 17 o 15.862  1.2466 2.5912  0.3865  2.6170  0.4986  2.5524  0.6119  16.007  1.5574 15.716  1.9468 0.2909021      2.493115  
1 1 1 14 25 18 o 18.213  1.1537 3.4200  0.4101  3.4980  0.5294  3.3030  0.6486  18.526  1.4288 17.900  1.8119 0.6258907      2.307452  
1 1 1 14 25 19 o 8.8345  1.9847 0.7711  0.3971  0.4988  0.5085  1.1965  0.6356  7.3353  2.6708 10.334  2.9366 -2.998327      3.969439  
1 1 1 14 25 20 o 8.8546  2.0809 0.8197  0.4233  0.6869  0.5427  1.0262  0.6766  8.1159  2.7773 9.5932  3.0996 -1.477260      4.161871  
1 1 1 14 25 21 o 13.292  1.7852 2.2333  0.4497  3.1627  0.5893  0.9371  0.6960  17.425  1.6910 9.1598  3.1446 8.265282       3.570376  
1 1 1 14 25 22 o 21.327  1.1788 4.7178  0.4948  4.5831  0.6416  4.9155  0.7774  21.026  1.5257 21.627  1.7972 -0.6012478     2.357511  
1 1 1 14 25 23 o 18.696  1.3129 3.6307  0.4839  3.3257  0.6241  4.0903  0.7661  17.784  1.7546 19.608  1.9536 -1.823795      2.625872  
1 1 1 14 25 24 o 19.979  1.2793 4.2100  0.5029  4.0567  0.6508  4.4372  0.7923  19.626  1.6581 20.331  1.9485 -0.7051029     2.558530  
1 1 1 14 25 25 o 8.6931  2.3161 0.6449  0.6051  1.5065  0.8895  -0.0973 0.8256  10.799  3.5556 6.5875  2.9689 4.211203       4.632146  
1 1 1 14 25 26 o 7.1595  2.3939 -0.4727 0.8802  -0.4574 1.1033  -0.4994 1.4598  6.7590  3.1741 7.5600  3.5845 -0.8009815     4.787895  
1 1 1 14 25 27 f 16.649  1.5764 3.1056  0.5171  3.0440  0.6750  3.1932  0.8048  16.607  2.0322 16.692  2.4106 -0.8572769E-01 3.152897  
1 1 1 14 25 28 o 5.6300  1.8714 -0.3962 0.5397  -0.1739 0.6879  -0.7523 0.8707  5.7095  2.6223 5.5505  2.6707 0.1590257      3.742861  
1 1 1 14 25 29 o 9.8335  2.3517 1.4072  0.5529  1.4945  0.6941  1.2557  0.9147  10.428  3.1020 9.2395  3.5355 1.188069       4.703441  
1 1 1 14 26 0  o 12.300  2.3539 1.6768  0.5191  1.6768  0.5191  1.6768  0.5191  12.300  2.3539 12.300  2.3539 0.000000       0.000000  
1 1 1 14 26 1  o 57.789  0.5845 33.485  0.6749  33.583  0.9770  33.397  0.9333  57.865  0.8442 57.712  0.8086 0.1532440      1.169012  
1 1 1 14 26 2  o 22.861  0.8442 5.2469  0.3806  5.3192  0.5914  5.1957  0.4973  22.984  1.2865 22.737  1.0935 0.2467213      1.688488  
1 1 1 14 26 3  o 36.407  0.6330 13.405  0.4506  12.776  0.7078  13.834  0.5843  35.669  0.9922 37.146  0.7865 -1.476997      1.266099  
1 1 1 14 26 4  o 36.218  0.6340 13.347  0.4391  12.513  0.7255  13.829  0.5516  35.293  1.0278 37.143  0.7425 -1.849564      1.267904  
1 1 1 14 26 5  o 18.814  0.9978 3.7974  0.3300  3.0758  0.6071  4.1001  0.3932  17.422  1.7423 20.207  0.9730 -2.784763      1.995574  
1 1 1 14 26 6  o 18.185  0.9726 3.2390  0.2979  3.5159  0.6321  3.1600  0.3378  18.630  1.6963 17.740  0.9521 0.8901100      1.945245  
1 1 1 14 26 7  o 32.115  1.1407 10.544  0.6421  10.662  0.7488  10.216  1.2482  32.553  1.1501 31.676  1.9703 0.8763523      2.281411  
1 1 1 14 26 8  o 36.112  1.2951 13.246  0.9349  13.571  1.3484  12.946  1.2975  36.533  1.8455 35.691  1.8176 0.8414650      2.590283  
1 1 1 14 26 9  o 14.286  2.6542 2.2715  0.7714  2.0197  1.0822  2.5316  1.0997  13.481  3.8321 15.090  3.6733 -1.608733      5.308310  
1 1 1 14 26 10 o 31.110  1.1763 9.9046  0.6637  9.9982  0.7901  9.6803  1.2236  31.471  1.2552 30.749  1.9897 0.7218571      2.352553  
1 1 1 14 26 11 o 18.793  1.0650 3.4954  0.3492  3.7746  0.7019  3.4035  0.4025  19.211  1.8267 18.374  1.0953 0.8376560      2.129923  
1 1 1 14 26 12 o 9.9405  1.4850 1.0749  0.2910  1.3644  0.3977  0.7412  0.4270  11.552  1.7215 8.3290  2.4201 3.222854       2.969903  
1 1 1 14 26 13 o 21.869  0.7987 4.8348  0.3468  4.8625  0.4640  4.7997  0.5219  21.954  1.0567 21.784  1.1980 0.1695557      1.597414  
1 1 1 14 26 14 o 8.4787  1.8208 0.7574  0.3328  0.6874  0.4372  0.8539  0.5131  8.0539  2.4755 8.9035  2.6709 -0.8495779     3.641695  
1 1 1 14 26 15 f 18.676  1.0229 3.5554  0.3759  3.5660  0.4903  3.5402  0.5855  18.742  1.3080 18.611  1.5730 0.1303520      2.045772  
1 1 1 14 26 16 o 28.989  0.7768 8.5052  0.4424  8.5317  0.5750  8.4667  0.6928  29.075  0.9888 28.903  1.1984 0.1729107      1.553675  
1 1 1 14 26 17 o 10.545  1.7983 1.2703  0.3896  1.5743  0.5035  0.8166  0.6150  12.291  2.0481 8.7988  2.9565 3.491961       3.596637  
1 1 1 14 26 18 o 7.6223  1.9729 0.4682  0.3950  0.2202  0.5035  0.8652  0.6369  6.2834  2.5530 8.9612  3.0086 -2.677890      3.945802  
1 1 1 14 26 19 o 19.148  1.1883 3.8133  0.4439  3.8244  0.5698  3.7962  0.7081  19.265  1.4789 19.031  1.8603 0.2341003      2.376513  
1 1 1 14 26 20 o 7.8073  1.9379 0.5847  0.4262  1.0304  0.5515  -0.0764 0.6716  9.4589  2.7509 6.1558  2.7303 3.303045       3.875782  
1 1 1 14 26 21 o 7.8028  2.0818 0.5825  0.4361  0.5359  0.5608  0.6537  0.6936  7.4585  2.7907 8.1470  3.0900 -0.6884608     4.163625  
1 1 1 14 26 22 o 5.4518  1.7639 -0.2850 0.4394  -0.0820 0.5739  -0.5723 0.6828  5.6459  2.5121 5.2577  2.4770 0.3882837      3.527867  
1 1 1 14 26 23 o 14.535  1.8415 2.2148  0.5049  1.6673  0.6192  3.3011  0.8722  11.939  2.6618 17.131  2.5455 -5.192046      3.683024  
1 1 1 14 26 24 o 6.3936  2.0188 -0.1444 0.5162  -0.4623 0.6532  0.3844  0.8424  5.2388  2.4569 7.5484  3.2040 -2.309670      4.037569  
1 1 1 14 26 25 o 15.095  2.0832 2.7826  0.5998  3.1582  0.9361  2.5210  0.7813  15.844  3.0635 14.345  2.8238 1.499722       4.166407  
1 1 1 14 26 26 o 10.801  2.6419 1.6055  0.6737  1.3701  0.8407  2.0282  1.1264  10.035  3.4550 11.567  3.9977 -1.531558      5.283776  
1 1 1 14 26 27 o 8.2083  1.9315 0.5104  0.5542  1.7555  0.7000  -1.5805 0.9071  11.529  3.0055 4.8879  2.4268 6.640654       3.863000  
1 1 1 14 26 28 o 16.735  1.7379 3.2119  0.5511  2.8721  0.6678  3.9365  0.9754  15.788  2.1150 17.683  2.7581 -1.894923      3.475718  
1 1 1 14 27 0  o 29.778  1.0069 8.9203  0.5981  8.9203  0.5981  8.9203  0.5981  29.778  1.0069 29.778  1.0069 0.000000       0.000000  
1 1 1 14 27 1  o 16.748  1.1074 2.8239  0.3688  2.9904  0.5577  2.6944  0.4918  17.177  1.6233 16.319  1.5067 0.8571167      2.214764  
1 1 1 14 27 2  o 8.5719  1.8316 0.6930  0.3543  1.1594  0.5510  0.3642  0.4626  10.382  2.6456 6.7621  2.5339 3.619419       3.663270  
1 1 1 14 27 3  o 21.022  1.0433 4.4933  0.4354  5.1061  0.6149  3.8769  0.6166  22.484  1.3674 19.560  1.5763 2.924152       2.086700  
1 1 1 14 27 4  f 14.799  1.5948 2.5634  0.3745  1.7846  0.7300  2.8416  0.4363  12.821  2.9125 16.778  1.3002 -3.956891      3.189551  
1 1 1 14 27 5  o 45.491  0.6053 21.036  0.5361  19.607  0.8462  21.995  0.6930  44.159  0.9581 46.823  0.7400 -2.663143      1.210594  
1 1 1 14 27 6  o 13.920  1.2807 1.8505  0.3330  2.3414  0.6147  1.6466  0.3962  15.105  2.0349 12.735  1.5555 2.370212       2.561353  
1 1 1 14 27 7  o 28.100  0.7614 8.1379  0.3791  7.5659  0.7172  8.3597  0.4466  27.346  1.3114 28.854  0.7739 -1.508190      1.522717  
1 1 1 14 27 8  o 27.197  1.1177 6.5315  0.3862  8.9320  1.2249  6.2666  0.4069  29.422  2.0816 24.972  0.8147 4.449430       2.235373  
1 1 1 14 27 9  o 7.8670  1.7958 0.6539  0.3016  0.4292  0.6297  0.7208  0.3435  7.5376  2.9218 8.1964  2.0889 -0.6588135     3.591672  
1 1 1 14 27 10 o 18.480  1.1290 3.3290  0.4041  4.1223  0.6833  2.9022  0.5011  20.072  1.7020 16.888  1.4837 3.184454       2.257944  
1 1 1 14 27 11 o 13.008  1.4618 1.9016  0.3454  2.5934  0.4721  1.1045  0.5068  15.960  1.4791 10.056  2.5219 5.904119       2.923681  
1 1 1 14 27 12 o 25.603  0.7727 6.6046  0.3916  6.4945  0.5158  6.7543  0.6015  25.370  1.0166 25.837  1.1640 -0.4666119     1.545436  
1 1 1 14 27 13 f 7.3003  1.8682 0.4497  0.3537  0.2580  0.4642  0.7150  0.5460  6.2868  2.4901 8.3139  2.7858 -2.027071      3.736424  
1 1 1 14 27 14 o 20.292  0.9776 4.1849  0.3915  4.1409  0.5125  4.2466  0.6067  20.193  1.2689 20.391  1.4876 -0.1979713     1.955283  
1 1 1 14 27 15 o 12.366  1.6169 1.6173  0.3838  1.5429  0.4933  1.7312  0.6108  12.167  2.0273 12.565  2.5195 -0.3979845     3.233839  
1 1 1 14 27 16 o 17.862  1.1934 3.3548  0.4116  3.5556  0.5285  3.0454  0.6562  18.638  1.4178 17.086  1.9202 1.551882       2.386892  
1 1 1 14 27 17 o 12.721  1.6732 1.7573  0.4067  1.7113  0.5207  1.8292  0.6514  12.715  2.0474 12.727  2.6469 -0.1155663E-01 3.346348  
1 1 1 14 27 18 o 22.790  1.0184 5.3943  0.4534  5.5251  0.5865  5.2002  0.7147  23.218  1.2631 22.363  1.5979 0.8554325      2.036863  
1 1 1 14 27 19 o 11.675  1.7969 1.4202  0.4279  0.7463  0.5487  2.4653  0.6834  8.2462  2.7927 15.105  2.2621 -6.858472      3.593891  
1 1 1 14 27 20 o 10.279  1.9671 1.2968  0.4294  1.5862  0.5531  0.8576  0.6814  11.826  2.4220 8.7310  3.1002 3.095049       3.934128  
1 1 1 14 27 21 o 9.4870  2.0417 1.1353  0.4682  1.5174  0.5757  0.3889  0.8045  11.422  2.5808 7.5514  3.1644 3.871067       4.083340  
1 1 1 14 27 22 o 13.141  2.0148 2.1770  0.5115  2.5619  0.6468  1.5349  0.8355  15.335  2.1090 10.946  3.4337 4.389165       4.029622  
1 1 1 14 27 23 o 6.1281  1.9515 -0.0896 0.5124  0.1704  0.6444  -0.5368 0.8451  6.3979  2.7610 5.8583  2.7586 0.5396013      3.902986  
1 1 1 14 27 24 o 8.5559  2.3444 0.8309  0.5716  1.1430  0.8726  0.5962  0.7566  9.3723  3.4862 7.7394  3.1354 1.632908       4.688749  
1 1 1 14 27 25 o 8.3452  2.7222 0.2317  1.0685  1.1350  1.5760  -0.5369 1.4537  9.3685  4.1657 7.3219  3.5054 2.046618       5.444321  
1 1 1 14 27 26 f 6.9505  2.2874 -0.0090 0.7266  0.2672  0.8212  -1.0042 1.5591  6.9031  3.0458 6.9979  3.4135 -0.9477568E-01 4.574794  
1 1 1 14 27 27 o 6.2565  1.8926 0.0554  0.4936  0.7368  0.6312  -1.0172 0.7919  7.6255  2.9315 4.8874  2.3945 2.738024       3.785174  
1 1 1 14 28 0  o 5.3318  3.0584 0.3937  0.5096  0.3937  0.5096  0.3937  0.5096  5.3318  3.0584 5.3318  3.0584 0.000000       0.000000  
1 1 1 14 28 1  o 20.904  0.9401 4.3890  0.3907  5.1222  0.5814  3.7854  0.5275  22.489  1.2927 19.319  1.3653 3.170006       1.880159  
1 1 1 14 28 2  o 34.453  0.6724 11.989  0.4597  11.643  0.6891  12.267  0.6170  33.987  1.0138 34.919  0.8834 -0.9322205     1.344714  
1 1 1 14 28 3  o 15.823  1.1769 2.4895  0.3662  2.9426  0.5869  2.2005  0.4687  16.957  1.7306 14.689  1.5954 2.267966       2.353777  
1 1 1 14 28 4  o 21.606  0.9154 4.7779  0.3822  4.5348  0.6179  4.9285  0.4864  21.117  1.4630 22.095  1.1007 -0.9776897     1.830832  
1 1 1 14 28 5  o 31.340  0.7159 10.034  0.4322  9.3883  0.7014  10.429  0.5488  30.479  1.1507 32.201  0.8521 -1.721893      1.431829  
1 1 1 14 28 6  o 24.274  0.8358 5.8269  0.3852  6.3767  0.6709  5.5566  0.4704  25.070  1.3381 23.477  1.0019 1.593565       1.671613  
1 1 1 14 28 7  o 7.4960  2.2022 0.1790  0.3832  0.7070  1.0653  0.1006  0.4106  9.5062  3.7700 5.4858  2.2773 4.020369       4.404419  
1 1 1 14 28 8  o 6.3275  1.8910 -0.1220 0.3480  0.5962  0.7703  -0.3062 0.3901  8.4436  3.2406 4.2115  1.9501 4.232107       3.782074  
1 1 1 14 28 9  o 19.193  1.1716 3.8096  0.4434  3.5262  0.6703  4.0301  0.5912  18.507  1.8109 19.878  1.4870 -1.371075      2.343191  
1 1 1 14 28 10 o 5.1491  1.6364 -0.3219 0.3585  -0.6245 0.4730  0.0867  0.5495  4.1583  1.9929 6.1399  2.5960 -1.981590      3.272704  
1 1 1 14 28 11 o 6.4997  1.7961 0.1068  0.3669  -0.3005 0.4800  0.6792  0.5691  4.7998  2.1986 8.1997  2.8407 -3.399933      3.592165  
1 1 1 14 28 12 o 24.086  0.8881 6.0111  0.4179  6.6308  0.5547  5.1980  0.6354  25.599  1.0835 22.574  1.4073 3.024805       1.776141  
1 1 1 14 28 13 o 22.085  0.9632 4.9760  0.4168  4.9693  0.5381  4.9861  0.6589  22.112  1.2167 22.059  1.4934 0.5258751E-01  1.926326  
1 1 1 14 28 14 o 17.432  1.1923 3.2084  0.4012  3.4205  0.5162  2.8848  0.6377  18.264  1.4132 16.600  1.9207 1.664272       2.384584  
1 1 1 14 28 15 o 22.804  0.9887 5.4544  0.4367  5.8586  0.5658  4.8587  0.6868  23.961  1.1806 21.647  1.5862 2.313999       1.977359  
1 1 1 14 28 16 o 8.8094  2.0165 0.8809  0.4017  0.9181  0.5115  0.8209  0.6491  8.9752  2.6613 8.6436  3.0302 0.3316174      4.032906  
1 1 1 14 28 17 o 6.1987  1.8594 0.0261  0.3999  -0.2316 0.5102  0.4367  0.6439  5.0409  2.2946 7.3566  2.9266 -2.315679      3.718888  
1 1 1 14 28 18 o 12.564  1.7430 1.6753  0.4232  1.1985  0.5380  2.4494  0.6855  10.156  2.6289 14.972  2.2892 -4.815999      3.485911  
1 1 1 14 28 19 o 13.478  1.7958 2.1758  0.4488  2.4874  0.5711  1.6723  0.7258  15.263  1.8707 11.693  3.0659 3.570380       3.591499  
1 1 1 14 28 20 o 14.702  1.9070 2.6724  0.5079  3.1011  0.6379  1.9296  0.8397  17.032  1.8725 12.371  3.3227 4.661215       3.813996  
1 1 1 14 28 21 o 7.3594  2.1407 0.4568  0.4959  0.5084  0.6165  0.3621  0.8347  7.2886  2.8750 7.4301  3.1725 -0.1414862     4.281398  
1 1 1 14 28 22 o 7.4515  2.1349 0.5014  0.4946  0.3037  0.6572  0.7597  0.7511  6.7339  2.8427 8.1690  3.1858 -1.435089      4.269720  
1 1 1 14 28 23 o 16.086  1.7222 2.9180  0.5375  2.7017  0.6741  3.2955  0.8906  15.507  2.1736 16.664  2.6721 -1.157471      3.444498  
1 1 1 14 28 24 o 6.2007  2.0360 -0.2515 0.6151  -0.4606 0.8615  -0.0340 0.8786  5.8642  2.7684 6.5371  2.9861 -0.6729350     4.072004  
1 1 1 14 28 25 o 7.4593  2.3259 0.4280  0.6238  0.3043  0.7420  0.7265  1.1522  6.7429  2.9369 8.1757  3.6074 -1.432818      4.651777  
1 1 1 14 29 0  o 45.955  1.1005 21.269  1.0101  21.269  1.0101  21.269  1.0101  45.955  1.1005 45.955  1.1005 0.000000       0.000000  
1 1 1 14 29 1  o 19.183  1.0347 3.7443  0.3966  3.9183  0.5749  3.5862  0.5479  19.607  1.4659 18.759  1.4605 0.8481693      2.069305  
1 1 1 14 29 2  o 16.356  1.1800 2.7311  0.3835  2.8403  0.5804  2.6463  0.5111  16.627  1.7453 16.086  1.5885 0.5409851      2.359992  
1 1 1 14 29 3  o 15.853  1.2828 2.7362  0.3824  1.9132  0.5837  3.3548  0.5061  13.549  2.1541 18.156  1.3936 -4.607805      2.565607  
1 1 1 14 29 4  o 30.734  0.7483 9.6668  0.4477  8.9606  0.7054  10.143  0.5794  29.742  1.1859 31.727  0.9130 -1.984512      1.496679  
1 1 1 14 29 5  o 15.459  1.2916 2.5820  0.3746  2.0530  0.6073  2.9071  0.4760  14.024  2.1651 16.894  1.4088 -2.869992      2.583120  
1 1 1 14 29 6  o 20.627  1.4123 3.9107  0.4418  5.2517  1.1242  3.6658  0.4804  22.251  2.5261 19.002  1.2641 3.248873       2.824678  
1 1 1 14 29 7  o 21.872  1.4073 4.9121  0.4401  5.0465  1.1300  4.8881  0.4778  21.762  2.5963 21.983  1.0867 -0.2212276     2.814525  
1 1 1 14 29 8  o 9.6273  2.0511 1.0147  0.4289  1.1943  0.6275  0.8573  0.5876  10.329  2.9123 8.9257  2.8891 1.403264       4.102226  
1 1 1 14 29 9  o 7.2983  1.9349 0.4651  0.3876  0.6054  0.5028  0.2595  0.6086  7.7372  2.6711 6.8593  2.8002 0.8778329      3.869885  
1 1 1 14 29 10 o 32.195  0.7606 10.568  0.4799  10.850  0.6246  10.161  0.7499  32.769  0.9530 31.621  1.1858 1.147789       1.521261  
1 1 1 14 29 11 o 7.1858  1.9482 0.4425  0.3871  0.4641  0.4985  0.4097  0.6143  7.1022  2.6364 7.2694  2.8691 -0.1671658     3.896439  
1 1 1 14 29 12 o 5.7545  1.7783 -0.0237 0.3811  -0.0804 0.4932  0.0602  0.6003  5.3201  2.3521 6.1889  2.6677 -0.8687787     3.556597  
1 1 1 14 29 13 o 17.203  1.2456 3.0999  0.4185  3.0909  0.5375  3.1137  0.6668  17.258  1.5573 17.148  1.9444 0.1101341      2.491114  
1 1 1 14 29 14 o 7.2595  1.9385 0.3528  0.3973  0.0142  0.5067  0.8935  0.6402  5.6123  2.4354 8.9067  3.0166 -3.294403      3.876978  
1 1 1 14 29 15 o 11.383  1.8438 1.4320  0.4052  1.1914  0.5180  1.8112  0.6504  10.204  2.5444 12.563  2.6691 -2.359272      3.687528  
1 1 1 14 29 16 o 7.8681  1.9906 0.6687  0.4060  0.8359  0.5246  0.4192  0.6410  8.5235  2.7269 7.2126  2.9007 1.310883       3.981257  
1 1 1 14 29 17 f 8.3478  1.9808 0.4257  0.4296  -0.1502 0.5224  1.6287  0.7551  5.2303  2.3593 11.465  3.1825 -6.234979      3.961596  
1 1 1 14 29 18 f 15.201  1.7362 2.5840  0.4845  2.5330  0.5944  2.6852  0.8366  15.357  1.9352 15.045  2.8832 0.3121529      3.472434  
1 1 1 14 29 19 o 6.6871  1.9029 0.1304  0.4787  0.8150  0.5959  -1.1148 0.8037  8.3293  2.9048 5.0449  2.4590 3.284466       3.805871  
1 1 1 14 29 20 o 12.499  2.1376 1.9915  0.5207  2.0245  0.6678  1.9404  0.8318  12.944  2.6706 12.054  3.3384 0.8903646      4.275138  
1 1 1 14 29 21 o 9.7075  2.0705 1.2573  0.5018  1.7634  0.6301  0.3790  0.8300  12.054  2.6834 7.3607  3.1540 4.693454       4.141003  
1 1 1 14 29 22 o 8.8433  2.0839 1.0554  0.4906  1.4469  0.6003  0.2684  0.8512  10.660  2.7853 7.0268  3.1005 3.632987       4.167888  
1 1 1 14 29 23 o 9.9520  2.2100 1.3451  0.5487  2.0448  0.7652  0.6049  0.7871  12.335  3.1024 7.5688  3.1481 4.766394       4.419924  
1 1 1 14 29 24 o 9.5704  2.3874 1.3800  0.5726  1.5054  0.7943  1.2444  0.8261  10.017  3.3601 9.1237  3.3925 0.8933735      4.774855  
1 1 1 14 30 0  o 10.866  2.8453 1.4349  0.5331  1.4349  0.5331  1.4349  0.5331  10.866  2.8453 10.866  2.8453 0.000000       0.000000  
1 1 1 14 30 1  o 17.821  1.1258 3.2769  0.3992  3.0003  0.5760  3.5326  0.5538  17.065  1.6876 18.577  1.4906 -1.512169      2.251687  
1 1 1 14 30 2  o 24.457  0.8731 6.0706  0.4251  6.1739  0.6346  5.9864  0.5726  24.628  1.2883 24.286  1.1788 0.3421230      1.746232  
1 1 1 14 30 3  o 18.258  1.1621 3.5131  0.4115  2.6120  0.5919  4.3565  0.5726  15.861  1.8658 20.655  1.3860 -4.794460      2.324279  
1 1 1 14 30 4  o 9.3220  1.6663 0.9820  0.3684  0.1764  0.5725  1.5516  0.4814  6.4543  2.6847 12.190  1.9745 -5.735223      3.332615  
1 1 1 14 30 5  o 27.051  1.2045 6.9741  0.4946  8.5367  1.2324  6.6742  0.5400  28.435  2.1671 25.666  1.0520 2.768917       2.408932  
1 1 1 14 30 6  o 7.8638  2.2405 0.1570  0.4220  1.2126  1.0555  -0.0439 0.4604  10.464  3.8440 5.2637  2.3029 5.200207       4.481023  
1 1 1 14 30 7  o 15.167  1.5212 2.4453  0.4608  2.2925  0.6489  2.6007  0.6545  14.663  2.2125 15.671  2.0883 -1.007787      3.042421  
1 1 1 14 30 8  o 12.180  1.7625 1.6570  0.4101  1.6253  0.5361  1.7016  0.6368  12.134  2.2926 12.227  2.6776 -0.9282303E-01 3.525000  
1 1 1 14 30 9  o 27.455  0.8595 7.7306  0.4637  7.8340  0.6050  7.5834  0.7221  27.737  1.0905 27.173  1.3287 0.5647926      1.718907  
1 1 1 14 30 10 o 6.0678  1.7831 0.0576  0.3964  0.4712  0.5080  -0.5864 0.6339  7.0876  2.6553 5.0480  2.3806 2.039647       3.566184  
1 1 1 14 30 11 o 7.5059  1.9852 0.4880  0.3995  0.2870  0.5115  0.8024  0.6397  6.4469  2.5919 8.5650  3.0076 -2.118133      3.970342  
1 1 1 14 30 12 o 9.3767  2.0082 1.0185  0.4045  1.0371  0.5205  0.9902  0.6430  9.4941  2.6444 9.2592  3.0230 0.2349281      4.016358  
1 1 1 14 30 13 o 5.7632  1.7678 0.0072  0.3882  0.2307  0.5019  -0.3256 0.6125  6.1809  2.5364 5.3455  2.4631 0.8353958      3.535574  
1 1 1 14 30 14 o 9.5741  1.8900 1.1343  0.4023  1.4737  0.5149  0.6027  0.6445  11.390  2.3407 7.7586  2.9680 3.631094       3.779960  
1 1 1 14 30 15 o 7.6757  2.0944 0.5594  0.4330  0.5118  0.5267  0.6586  0.7606  7.1983  2.7025 8.1532  3.2005 -0.9549160     4.188841  
1 1 1 14 30 16 o 9.0346  2.1693 0.9888  0.4678  1.0999  0.5752  0.7719  0.8040  9.5765  2.8173 8.4927  3.2994 1.083742       4.338600  
1 1 1 14 30 17 o 9.5992  2.2588 1.1209  0.4920  0.9530  0.6143  1.4213  0.8216  8.8300  2.9549 10.368  3.4172 -1.538328      4.517633  
1 1 1 14 30 18 o 14.228  1.8867 2.3518  0.5061  2.0489  0.6400  2.8575  0.8269  13.146  2.5241 15.311  2.8050 -2.164324      3.773473  
1 1 1 14 30 19 o 14.731  1.8024 2.3130  0.4977  1.6099  0.6109  3.7000  0.8580  11.485  2.7018 17.977  2.3865 -6.492129      3.604862  
1 1 1 14 30 20 o 8.9356  2.2406 1.0137  0.4763  0.9252  0.5740  1.2095  0.8536  8.5349  2.8562 9.3364  3.4531 -0.8014593     4.481268  
1 1 1 14 30 21 o 5.3231  1.7584 -0.3079 0.4614  -0.1051 0.5795  -0.6589 0.7624  5.3957  2.4533 5.2504  2.5197 0.1453342      3.516704  
1 1 1 14 30 22 o 19.664  1.3761 4.4007  0.5205  4.4973  0.6609  4.2430  0.8447  20.293  1.6284 19.035  2.2188 1.257725       2.752230  
1 1 1 14 31 0  o 16.036  1.8035 2.7298  0.5658  2.7298  0.5658  2.7298  0.5658  16.036  1.8035 16.036  1.8035 0.000000       0.000000  
1 1 1 14 31 1  o 17.764  1.1371 3.2997  0.4011  2.9018  0.5729  3.6823  0.5617  16.658  1.7195 18.869  1.4884 -2.210619      2.274221  
1 1 1 14 31 2  o 13.130  1.5235 1.8587  0.3901  2.0922  0.5734  1.6576  0.5322  14.016  2.0457 12.244  2.2581 1.771957       3.046947  
1 1 1 14 31 3  o 5.7183  1.7559 0.0148  0.3731  -0.0612 0.5573  0.0766  0.5023  5.6734  2.5054 5.7631  2.4609 -0.8963013E-01 3.511851  
1 1 1 14 31 4  o 12.063  2.1344 1.9024  0.4643  1.1542  1.0855  2.0700  0.5137  10.103  3.8557 14.022  1.8319 -3.918528      4.268775  
1 1 1 14 31 5  o 13.287  2.1134 2.2789  0.4590  1.6002  1.0624  2.4347  0.5089  11.300  3.8846 15.273  1.6662 -3.972792      4.226853  
1 1 1 14 31 6  o 13.082  1.8156 1.9379  0.4652  1.0483  0.6364  2.9589  0.6818  9.5020  2.9999 16.662  2.0460 -7.159974      3.631148  
1 1 1 14 31 7  o 7.4399  1.9159 0.4959  0.4108  0.8902  0.5360  -0.0653 0.6395  8.8414  2.7457 6.0384  2.6729 2.803040       3.831852  
1 1 1 14 31 8  o 22.629  1.0298 5.2406  0.4579  5.0011  0.5891  5.6059  0.7277  22.043  1.3362 23.214  1.5673 -1.171288      2.059566  
1 1 1 14 31 9  o 22.951  1.0179 5.4191  0.4566  5.2703  0.5836  5.6539  0.7333  22.628  1.2896 23.274  1.5752 -0.6465664     2.035774  
1 1 1 14 31 10 o 7.6590  1.9642 0.6085  0.4107  0.8727  0.5288  0.2071  0.6519  8.6669  2.7344 6.6510  2.8205 2.015880       3.928368  
1 1 1 14 31 11 o 6.3250  1.9342 -0.0316 0.4280  -0.2844 0.5191  0.5056  0.7567  4.9292  2.2698 7.7208  3.1324 -2.791588      3.868337  
1 1 1 14 31 12 o 11.357  1.9753 1.6053  0.4493  1.8210  0.5490  1.1680  0.7817  12.944  2.1206 9.7706  3.3331 3.173710       3.950539  
1 1 1 14 31 13 o 4.0791  1.4401 -1.4616 0.4567  -1.4059 0.5806  -1.5520 0.7398  3.7636  1.8786 4.3946  2.1832 -0.6310163     2.880168  
1 1 1 14 31 14 o 7.7677  2.1842 0.6001  0.4939  0.6791  0.5935  0.4221  0.8907  7.8319  2.8819 7.7034  3.2829 0.1284685      4.368413  
1 1 1 14 31 15 o 8.0861  2.0049 0.3305  0.4764  -0.4726 0.6024  1.6721  0.7786  4.9286  2.3232 11.244  3.2683 -6.315000      4.009864  
1 1 1 14 31 16 o 8.1830  2.0975 0.7981  0.4708  1.0715  0.5854  0.2976  0.7922  9.2691  2.8675 7.0969  3.0620 2.172235       4.195041  
1 1 1 14 31 17 o 7.6301  2.1255 0.6090  0.4518  0.6001  0.5397  0.6300  0.8257  7.3625  2.7412 7.8978  3.2491 -0.5352964     4.251031  
1 1 1 14 31 18 o 17.445  1.4547 3.4783  0.4780  3.6109  0.5960  3.2392  0.8003  18.286  1.6298 16.605  2.4100 1.680712       2.909313  
1 1 1 14 31 19 o 6.1287  1.9024 0.1228  0.4584  0.3627  0.5751  -0.2952 0.7592  6.5241  2.7009 5.7333  2.6799 0.7908063      3.804848  
1 1 1 14 31 20 o 20.641  1.2748 4.5464  0.5099  3.9930  0.6335  5.5644  0.8592  19.092  1.6592 22.191  1.9359 -3.098965      2.549648  
1 1 1 14 32 0  o 22.416  1.3858 5.1680  0.6164  5.1680  0.6164  5.1680  0.6164  22.416  1.3858 22.416  1.3858 0.000000       0.000000  
1 1 1 14 32 1  o 16.380  1.2613 2.8375  0.4128  2.8441  0.5972  2.8315  0.5712  16.378  1.8233 16.382  1.7433 -0.3448486E-02 2.522561  
1 1 1 14 32 2  o 8.7759  1.8543 0.8614  0.3998  0.2363  0.5861  1.4051  0.5466  6.5115  2.7130 11.040  2.5286 -4.528880      3.708683  
1 1 1 14 32 3  o 10.662  2.3258 1.3426  0.4732  1.4380  1.1057  1.3212  0.5236  10.615  3.9292 10.708  2.4897 -0.9325981E-01 4.651533  
1 1 1 14 32 4  o 9.6478  2.1725 1.1854  0.4630  0.5882  1.0376  1.3339  0.5174  8.5272  3.5844 10.768  2.4559 -2.241132      4.345012  
1 1 1 14 32 5  o 12.838  1.8873 1.9058  0.4672  1.7263  0.6278  2.1285  0.6995  12.154  2.6560 13.521  2.6819 -1.366923      3.774523  
1 1 1 14 32 6  o 16.630  1.4801 3.0610  0.4597  3.2023  0.5684  2.7939  0.7815  17.453  1.6284 15.807  2.4721 1.646029       2.960232  
1 1 1 14 32 7  o 19.459  1.2852 3.8849  0.4800  3.5457  0.5905  4.5458  0.8243  18.379  1.6064 20.539  2.0065 -2.160374      2.570362  
1 1 1 14 32 8  o 26.454  1.0906 7.2572  0.5639  7.0241  0.7201  7.6268  0.9067  26.024  1.3835 26.884  1.6864 -0.8605747     2.181278  
1 1 1 14 32 9  o 6.2960  1.9273 -0.0031 0.4811  0.4417  0.6110  -0.7286 0.7803  7.1497  2.8488 5.4423  2.5966 1.707426       3.854588  
1 1 1 14 32 10 f 12.563  2.0715 2.0889  0.5110  2.4230  0.6180  1.3660  0.9089  14.890  2.0752 10.237  3.5858 4.652617       4.143012  
1 1 1 14 32 11 o 6.8881  2.0984 0.1754  0.4966  -0.0228 0.6060  0.5806  0.8664  5.8176  2.5852 7.9586  3.3061 -2.140926      4.196827  
1 1 1 14 32 12 o 6.8395  2.0163 0.3328  0.4739  0.5773  0.5918  -0.1041 0.7910  7.3793  2.8382 6.2998  2.8648 1.079433       4.032672  
1 1 1 14 32 13 o 5.9705  1.8596 -0.0119 0.4546  0.3374  0.5583  -0.6997 0.7834  6.5480  2.6790 5.3931  2.5799 1.154859       3.719265  
1 1 1 14 32 14 o 14.969  1.6212 2.3877  0.4581  2.0924  0.5507  3.0509  0.8253  13.774  1.9990 16.163  2.5529 -2.389124      3.242464  
1 1 1 14 32 15 o 8.5741  2.1255 0.9236  0.4387  0.8854  0.5463  0.9930  0.7361  8.4097  2.7866 8.7384  3.2102 -0.3287086     4.250931  
1 1 1 14 32 16 o 8.5809  2.1357 0.9601  0.4495  0.9853  0.5630  0.9158  0.7465  8.7483  2.8275 8.4135  3.2014 0.3347778      4.271302  
1 1 1 14 32 17 o 17.017  1.4860 3.1407  0.4836  2.7586  0.5901  3.9220  0.8438  15.739  1.8746 18.294  2.3062 -2.554790      2.971984  
1 1 1 14 32 18 o 9.1751  2.1819 1.0423  0.4655  0.6630  0.5717  1.7878  0.8016  7.3555  2.8008 10.995  3.3463 -3.639232      4.363748  
1 1 1 14 33 0  o 17.751  2.0533 3.4068  0.7124  3.4068  0.7124  3.4068  0.7124  17.751  2.0533 17.751  2.0533 0.000000       0.000000  
1 1 1 14 33 1  o 9.1434  2.3877 0.9416  0.5436  1.1845  0.9857  0.8355  0.6516  9.7749  3.6906 8.5119  3.0307 1.263031       4.775497  
1 1 1 14 33 2  o 19.351  1.7760 0.0000  0.0000  ?       ?       3.9921  0.6874  ?       ?      19.351  1.7760 ?              ?         
1 1 1 14 33 3  o 12.711  2.6302 0.0000  0.0000  ?       ?       1.8995  0.6460  ?       ?      12.711  2.6302 ?              ?         
1 1 1 14 33 4  o 15.043  1.6305 2.4725  0.4847  2.9253  0.7600  2.1620  0.6293  16.145  2.3537 13.941  2.2569 2.203771       3.260930  
1 1 1 14 33 5  o 23.108  1.2997 5.4476  0.5589  4.9523  0.6655  6.6333  1.0296  21.673  1.5352 24.542  2.0975 -2.868668      2.599352  
1 1 1 14 33 6  o 12.486  2.2157 1.8366  0.5225  1.5321  0.6277  2.5234  0.9428  11.156  2.8122 13.816  3.4247 -2.660427      4.431359  
1 1 1 14 33 7  o 10.292  2.2057 1.2605  0.4981  0.8266  0.6306  1.9802  0.8122  8.3005  2.9788 12.283  3.2537 -3.982613      4.411335  
1 1 1 14 33 8  o 20.499  1.3389 4.5173  0.5346  4.2806  0.6765  4.9109  0.8723  19.968  1.6940 21.030  2.0739 -1.062792      2.677814  
1 1 1 14 33 9  o 12.380  1.9655 1.9829  0.4598  2.1994  0.5562  1.5153  0.8174  14.157  1.9645 10.603  3.4050 3.553598       3.931059  
1 1 1 14 33 10 o 9.4969  2.1201 1.1664  0.4473  1.2608  0.5395  0.9586  0.8003  10.185  2.6307 8.8090  3.3255 1.375680       4.240255  
1 1 1 14 33 11 f 5.6231  1.7695 -0.0863 0.4249  0.2712  0.5300  -0.7291 0.7108  6.2204  2.5851 5.0258  2.4170 1.194648       3.538984  
1 1 1 14 33 12 f 14.238  1.6924 2.3638  0.4455  2.3087  0.5509  2.4679  0.7573  14.433  1.9085 14.043  2.7955 0.3902550      3.384832  
1 1 1 14 33 13 o 6.8819  1.9984 0.3470  0.4265  0.1034  0.5261  0.8142  0.7286  5.6664  2.4705 8.0974  3.1419 -2.430962      3.996885  
1 1 1 14 33 14 o 13.162  2.0145 2.1752  0.4740  2.1308  0.5561  2.2931  0.9063  13.723  2.0261 12.600  3.4825 1.123063       4.029033  
1 1 1 14 33 15 o 15.582  1.6783 3.0056  0.4669  3.2581  0.5820  2.5497  0.7821  17.217  1.6903 13.948  2.9000 3.269311       3.356689  
1 1 1 14 34 0  o 16.205  4.3803 3.6079  1.2246  3.6079  1.2246  3.6079  1.2246  16.205  4.3803 16.205  4.3803 0.000000       0.000000  
1 1 1 14 34 1  o 6.6871  2.1495 -0.0610 0.5017  0.4823  1.1167  -0.1984 0.5616  8.1427  3.5743 5.2315  2.3887 2.911157       4.299021  
1 1 1 14 34 2  o 4.7163  1.5887 -0.5561 0.4118  -0.5198 0.6076  -0.5870 0.5599  4.8835  2.3142 4.5491  2.1773 0.3344536      3.177432  
1 1 1 14 34 3  o 7.4515  2.0051 0.5797  0.4137  0.7611  0.6197  0.4339  0.5556  8.0609  2.9470 6.8422  2.7196 1.218688       4.010166  
1 1 1 14 34 4  o 9.6481  2.0959 1.1137  0.4696  0.6148  0.6255  1.7582  0.7109  7.5520  2.9151 11.744  3.0121 -4.192163      4.191733  
1 1 1 14 34 5  o 10.403  2.0339 1.2660  0.4308  0.9269  0.5364  1.8817  0.7228  8.6632  2.7561 12.142  2.9918 -3.478849      4.067770  
1 1 1 14 34 6  o 13.058  1.8366 2.0143  0.4466  1.8770  0.5543  2.2684  0.7540  12.699  2.2640 13.416  2.8925 -0.7176924     3.673224  
1 1 1 14 34 7  o 9.7276  2.0830 1.1093  0.4339  0.7532  0.5347  1.7962  0.7426  7.8573  2.7505 11.598  3.1290 -3.740773      4.166038  
1 1 1 14 34 8  o 9.6486  1.9482 1.2918  0.4338  1.6365  0.5339  0.6221  0.7442  11.704  2.3635 7.5935  3.0977 4.110279       3.896403  
1 1 1 14 34 9  o 6.6074  1.8831 0.3401  0.4293  0.7288  0.5349  -0.3633 0.7195  7.7192  2.7461 5.4956  2.5776 2.223608       3.766282  
1 1 1 14 34 10 o 9.4962  2.1024 1.2033  0.4354  1.2174  0.5339  1.1755  0.7523  9.7957  2.6579 9.1967  3.2583 0.5989771      4.204834  
1 1 1 14 34 11 o 7.0322  2.0334 0.4480  0.4305  0.2749  0.5255  0.8013  0.7508  6.0869  2.5543 7.9775  3.1645 -1.890551      4.066755  
1 1 1 14 34 12 o 5.7705  1.8392 0.0388  0.4374  0.1395  0.5364  -0.1610 0.7557  5.7063  2.4911 5.8346  2.7065 -0.1283383     3.678398  
1 1 1 14 35 0  o 5.5194  3.7141 0.1039  1.1305  0.1039  1.1305  0.1039  1.1305  5.5194  3.7141 5.5194  3.7141 0.000000       0.000000  
1 1 1 14 35 1  o 10.315  2.5321 1.3440  0.5550  1.0818  0.6284  2.2727  1.1829  9.0234  2.9886 11.606  4.0883 -2.583065      5.064194  
1 1 1 14 35 2  o 10.845  2.4327 1.7198  0.5676  1.7435  0.6472  1.6406  1.1814  11.649  2.8070 10.042  3.9740 1.606667       4.865375  
1 1 1 14 35 3  o 7.1662  2.0383 0.3035  0.4832  -0.2797 0.6296  1.1391  0.7536  5.2638  2.4527 9.0686  3.2563 -3.804802      4.076661  
1 1 1 14 35 4  o 6.4285  1.9600 0.2517  0.4375  0.1741  0.5390  0.4014  0.7489  5.8679  2.5286 6.9891  2.9953 -1.121222      3.919949  
1 1 1 14 35 5  o 12.956  1.9039 2.0002  0.4567  1.7169  0.5578  2.5766  0.7956  11.857  2.4356 14.055  2.9270 -2.197260      3.807838  
1 1 1 14 35 6  o 5.4558  1.7816 -0.1438 0.4381  -0.0583 0.5337  -0.3205 0.7671  5.2538  2.3764 5.6578  2.6551 -0.4040408     3.563276  
1 1 1 14 35 7  f 11.506  2.0357 1.6991  0.4441  1.5583  0.5377  2.0012  0.7876  11.177  2.4711 11.835  3.2357 -0.6583891     4.071383  
1 1 1 15 0  1  o 16.493  2.3775 2.8239  0.7581  2.8239  0.7581  2.8239  0.7581  16.493  2.3775 16.493  2.3775 0.000000       0.000000  
1 1 1 15 0  2  o 80.967  1.2269 65.629  1.9858  65.629  1.9858  65.629  1.9858  80.967  1.2269 80.967  1.2269 0.000000       0.000000  
1 1 1 15 0  3  o 107.026 1.4202 114.673 3.0388  114.673 3.0388  114.673 3.0388  107.026 1.4202 107.026 1.4202 0.000000       0.000000  
1 1 1 15 0  4  o 62.571  0.9612 39.190  1.2022  39.190  1.2022  39.190  1.2022  62.571  0.9612 62.571  0.9612 0.000000       0.000000  
1 1 1 15 0  5  o 38.013  0.8783 14.476  0.6669  14.476  0.6669  14.476  0.6669  38.013  0.8783 38.013  0.8783 0.000000       0.000000  
1 1 1 15 0  6  o 35.013  0.9441 12.289  0.6601  12.289  0.6601  12.289  0.6601  35.013  0.9441 35.013  0.9441 0.000000       0.000000  
1 1 1 15 0  7  o 130.086 1.1568 169.333 3.0091  169.333 3.0091  169.333 3.0091  130.086 1.1568 130.086 1.1568 0.000000       0.000000  
1 1 1 15 0  8  o 53.065  0.8411 28.187  0.8921  28.187  0.8921  28.187  0.8921  53.065  0.8411 53.065  0.8411 0.000000       0.000000  
1 1 1 15 0  9  o 196.787 1.6301 387.657 6.4147  387.657 6.4147  387.657 6.4147  196.787 1.6301 196.787 1.6301 0.000000       0.000000  
1 1 1 15 0  10 o 10.395  3.2088 1.3507  0.5823  1.3507  0.5823  1.3507  0.5823  10.395  3.2088 10.395  3.2088 0.000000       0.000000  
1 1 1 15 0  11 o 64.175  1.2181 41.248  1.5622  41.248  1.5622  41.248  1.5622  64.175  1.2181 64.175  1.2181 0.000000       0.000000  
1 1 1 15 0  13 o 5.5510  3.4997 0.1726  0.8029  0.1726  0.8029  0.1726  0.8029  5.5510  3.4997 5.5510  3.4997 0.000000       0.000000  
1 1 1 15 0  14 o 67.931  1.2664 46.223  1.7192  46.223  1.7192  46.223  1.7192  67.931  1.2664 67.931  1.2664 0.000000       0.000000  
1 1 1 15 0  15 o 48.356  1.1027 23.430  1.0652  23.430  1.0652  23.430  1.0652  48.356  1.1027 48.356  1.1027 0.000000       0.000000  
1 1 1 15 0  16 o 124.722 1.1603 155.681 2.8939  155.681 2.8939  155.681 2.8939  124.722 1.1603 124.722 1.1603 0.000000       0.000000  
1 1 1 15 0  17 o 126.074 1.1758 159.090 2.9641  159.090 2.9641  159.090 2.9641  126.074 1.1758 126.074 1.1758 0.000000       0.000000  
1 1 1 15 0  18 o 82.096  1.1284 67.475  1.8519  67.475  1.8519  67.475  1.8519  82.096  1.1284 82.096  1.1284 0.000000       0.000000  
1 1 1 15 0  19 o 58.977  0.9617 34.828  1.1337  34.828  1.1337  34.828  1.1337  58.977  0.9617 58.977  0.9617 0.000000       0.000000  
1 1 1 15 0  20 o 16.974  1.9891 3.0046  0.6596  3.0046  0.6596  3.0046  0.6596  16.974  1.9891 16.974  1.9891 0.000000       0.000000  
1 1 1 15 0  21 f 23.333  1.6053 5.5297  0.7419  5.5297  0.7419  5.5297  0.7419  23.333  1.6053 23.333  1.6053 0.000000       0.000000  
1 1 1 15 0  22 o 57.896  0.9673 33.572  1.1193  33.572  1.1193  33.572  1.1193  57.896  0.9673 57.896  0.9673 0.000000       0.000000  
1 1 1 15 0  23 o 40.335  1.1160 16.323  0.8987  16.323  0.8987  16.323  0.8987  40.335  1.1160 40.335  1.1160 0.000000       0.000000  
1 1 1 15 0  24 o 5.2905  3.3248 0.1783  0.7176  0.1783  0.7176  0.1783  0.7176  5.2905  3.3248 5.2905  3.3248 0.000000       0.000000  
1 1 1 15 0  25 o 5.7463  3.7285 0.0246  0.9888  0.0246  0.9888  0.0246  0.9888  5.7463  3.7285 5.7463  3.7285 0.000000       0.000000  
1 1 1 15 0  26 o 2.9660  2.1930 -1.9252 0.8006  -1.9252 0.8006  -1.9252 0.8006  2.9660  2.1930 2.9660  2.1930 0.000000       0.000000  
1 1 1 15 0  27 o 22.276  1.7291 5.0748  0.7612  5.0748  0.7612  5.0748  0.7612  22.276  1.7291 22.276  1.7291 0.000000       0.000000  
1 1 1 15 0  28 o 23.826  1.6492 5.7882  0.7783  5.7882  0.7783  5.7882  0.7783  23.826  1.6492 23.826  1.6492 0.000000       0.000000  
1 1 1 15 0  29 o 4.0618  2.7937 -0.3905 0.7027  -0.3905 0.7027  -0.3905 0.7027  4.0618  2.7937 4.0618  2.7937 0.000000       0.000000  
1 1 1 15 0  30 o 8.3400  3.9121 1.0618  0.7262  1.0618  0.7262  1.0618  0.7262  8.3400  3.9121 8.3400  3.9121 0.000000       0.000000  
1 1 1 15 0  31 o 24.846  1.6169 6.3140  0.7965  6.3140  0.7965  6.3140  0.7965  24.846  1.6169 24.846  1.6169 0.000000       0.000000  
1 1 1 15 0  32 o 4.7064  3.0842 -0.0005 0.6968  -0.0005 0.6968  -0.0005 0.6968  4.7064  3.0842 4.7064  3.0842 0.000000       0.000000  
1 1 1 15 0  33 o 3.8256  2.6639 -0.5050 0.6965  -0.5050 0.6965  -0.5050 0.6965  3.8256  2.6639 3.8256  2.6639 0.000000       0.000000  
1 1 1 15 0  34 o 4.9289  3.1920 0.1004  0.7197  0.1004  0.7197  0.1004  0.7197  4.9289  3.1920 4.9289  3.1920 0.000000       0.000000  
1 1 1 15 0  35 o 4.3569  3.0831 -0.8666 1.0161  -0.8666 1.0161  -0.8666 1.0161  4.3569  3.0831 4.3569  3.0831 0.000000       0.000000  
1 1 1 15 0  36 o 6.0989  3.7603 0.4961  0.8753  0.4961  0.8753  0.4961  0.8753  6.0989  3.7603 6.0989  3.7603 0.000000       0.000000  
1 1 1 15 0  37 o 19.493  2.1361 4.1111  0.8153  4.1111  0.8153  4.1111  0.8153  19.493  2.1361 19.493  2.1361 0.000000       0.000000  
1 1 1 15 0  38 o 8.2903  4.0224 1.2039  0.7739  1.2039  0.7739  1.2039  0.7739  8.2903  4.0224 8.2903  4.0224 0.000000       0.000000  
1 1 1 15 0  39 o 3.6857  2.6219 -0.6575 0.7623  -0.6575 0.7623  -0.6575 0.7623  3.6857  2.6219 3.6857  2.6219 0.000000       0.000000  
1 1 1 15 0  40 o 12.442  3.6464 2.1775  0.7873  2.1775  0.7873  2.1775  0.7873  12.442  3.6464 12.442  3.6464 0.000000       0.000000  
1 1 1 15 1  1  o 92.546  0.9128 85.643  1.6879  87.535  2.4513  83.938  2.3276  93.515  1.3106 91.576  1.2709 1.938538       1.825617  
1 1 1 15 1  2  o 46.165  0.7577 21.394  0.6872  20.954  1.0722  21.701  0.8953  45.757  1.1716 46.573  0.9612 -0.8152695     1.515447  
1 1 1 15 1  3  o 89.399  0.8257 79.660  1.4452  81.548  2.3041  78.436  1.8556  90.262  1.2764 88.536  1.0479 1.725975       1.651428  
1 1 1 15 1  4  o 71.043  0.8357 50.525  1.1867  50.986  1.6551  50.038  1.7024  71.377  1.1594 70.708  1.2038 0.6685410      1.671369  
1 1 1 15 1  5  o 20.369  1.2153 4.1105  0.4912  4.5131  0.7540  3.8136  0.6475  21.225  1.7763 19.513  1.6591 1.711863       2.430581  
1 1 1 15 1  6  o 68.027  0.6923 45.997  0.9362  43.693  1.2455  48.989  1.4195  66.083  0.9424 69.971  1.0144 -3.887505      1.384552  
1 1 1 15 1  7  o 22.460  1.1109 5.0320  0.4923  4.9334  0.6424  5.1722  0.7661  22.197  1.4471 22.723  1.6858 -0.5255928     2.221715  
1 1 1 15 1  8  o 16.388  1.3562 2.6909  0.4437  2.4729  0.6196  2.9203  0.6356  15.706  1.9726 17.070  1.8617 -1.363889      2.712391  
1 1 1 15 1  9  o 99.219  0.7958 98.509  1.5789  97.829  2.2090  99.219  2.2575  98.869  1.1171 99.568  1.1337 -0.6986923     1.591581  
1 1 1 15 1  10 o 52.586  0.7013 27.655  0.7371  27.262  1.0219  28.081  1.0641  52.197  0.9789 52.975  1.0044 -0.7778320     1.402528  
1 1 1 15 1  11 o 118.171 0.8925 139.777 2.1092  140.949 3.0021  138.634 2.9641  118.660 1.2650 117.682 1.2594 0.9777832      1.784998  
1 1 1 15 1  12 o 43.118  0.8761 18.426  0.7374  17.797  0.9378  19.446  1.1937  42.168  1.1119 44.069  1.3543 -1.900963      1.752292  
1 1 1 15 1  13 o 85.329  0.6634 72.861  1.1322  72.951  1.5963  72.771  1.6060  85.382  0.9348 85.276  0.9416 0.1058655      1.326864  
1 1 1 15 1  14 o 28.926  0.9800 8.3702  0.5665  8.6364  0.8200  8.1271  0.7836  29.365  1.3963 28.487  1.3755 0.8783474      1.959949  
1 1 1 15 1  15 o 36.421  0.9854 13.458  0.7053  14.415  0.9359  12.200  1.0730  37.945  1.2332 34.897  1.5373 3.047588       1.970857  
1 1 1 15 1  16 o 84.786  0.7388 71.795  1.2373  72.924  1.9132  70.984  1.6221  85.352  1.1208 84.220  0.9630 1.132080       1.477676  
1 1 1 15 1  17 o 46.419  0.7010 21.552  0.6505  22.592  0.9326  20.566  0.9077  47.510  0.9815 45.329  1.0012 2.181290       1.402074  
1 1 1 15 1  18 o 73.215  0.6784 53.650  0.9934  53.698  1.4028  53.602  1.4069  73.248  0.9576 73.182  0.9612 0.6586456E-01  1.356787  
1 1 1 15 1  19 o 55.935  0.7976 32.229  0.8122  33.625  0.9775  29.115  1.4600  57.965  0.8432 53.905  1.3542 4.059731       1.595251  
1 1 1 15 1  20 o 26.986  1.0151 7.2723  0.5303  7.1917  0.6688  7.4088  0.8704  26.793  1.2480 27.179  1.6013 -0.3857174     2.030187  
1 1 1 15 1  21 o 61.032  0.6688 37.290  0.8163  37.434  1.1553  37.146  1.1536  61.150  0.9447 60.914  0.9469 0.2358208      1.337540  
1 1 1 15 1  22 o 39.836  0.8463 15.913  0.6677  15.836  1.0162  15.971  0.8857  39.746  1.2784 39.926  1.1092 -0.1803856     1.692534  
1 1 1 15 1  23 o 22.033  1.1993 4.8897  0.5267  4.4419  0.7466  5.3335  0.7432  21.021  1.7758 23.045  1.6124 -2.023905      2.398580  
1 1 1 15 1  24 o 69.992  0.7424 49.058  1.0301  48.826  1.3673  49.362  1.5665  69.811  0.9793 70.173  1.1161 -0.3625946     1.484855  
1 1 1 15 1  25 o 41.547  1.1000 17.346  0.9140  17.069  1.2857  17.629  1.2995  41.211  1.5599 41.882  1.5514 -0.6705856     2.200017  
1 1 1 15 1  26 o 14.441  2.3382 2.2210  0.6522  2.2430  1.0260  2.2060  0.8449  14.460  3.5656 14.422  3.0257 0.3740120E-01  4.676343  
1 1 1 15 1  27 o 7.6565  2.1073 0.2567  0.4974  0.7628  0.7106  -0.2295 0.6965  9.0584  3.1708 6.2546  2.7765 2.803746       4.214608  
1 1 1 15 1  28 o 22.879  1.1955 5.2942  0.5469  5.3204  0.7683  5.2673  0.7788  22.938  1.6748 22.819  1.7064 0.1196594      2.390959  
1 1 1 15 1  29 o 51.779  0.7444 26.938  0.7708  26.265  1.0795  27.638  1.1009  51.118  1.0559 52.439  1.0497 -1.320309      1.488866  
1 1 1 15 1  30 o 37.685  0.8630 14.319  0.6500  15.082  0.9338  13.602  0.9055  38.662  1.2076 36.709  1.2333 1.952850       1.726098  
1 1 1 15 1  31 o 45.068  0.8559 20.467  0.7627  20.030  1.0011  21.072  1.1774  44.532  1.1241 45.605  1.2909 -1.072475      1.711728  
1 1 1 15 1  32 o 27.455  1.0509 7.6876  0.5769  7.4463  0.8133  7.9319  0.8183  27.015  1.5053 27.896  1.4668 -0.8810539     2.101787  
1 1 1 15 1  33 o 8.0018  2.1500 0.4700  0.5016  0.0351  0.7020  0.9236  0.7169  6.6743  2.8810 9.3292  3.1920 -2.654932      4.299931  
1 1 1 15 1  34 o 16.329  2.0677 2.9573  0.6191  2.8409  0.7532  3.1997  1.0869  16.262  2.3160 16.396  3.4260 -0.1337395     4.135353  
1 1 1 15 1  35 o 12.709  2.3318 1.9630  0.6213  2.6374  0.8847  1.3068  0.8727  14.990  3.0571 10.428  3.5218 4.561468       4.663576  
1 1 1 15 1  36 o 8.1464  2.3015 0.5745  0.6126  -0.2666 1.0541  1.0033  0.7527  7.0825  3.2501 9.2103  3.2595 -2.127844      4.602973  
1 1 1 15 1  37 o 16.812  1.7526 3.2364  0.5679  3.7237  0.7990  2.7391  0.8073  18.395  2.1719 15.229  2.7512 3.165976       3.505136  
1 1 1 15 1  38 o 9.8954  2.1799 1.1654  0.5624  2.1161  0.7984  0.2292  0.7924  12.837  3.1331 6.9539  3.0319 5.882959       4.359852  
1 1 1 15 1  39 o 7.0028  2.1454 0.3169  0.5703  0.5934  0.7429  -0.0798 0.8900  7.5121  3.0848 6.4936  2.9826 1.018560       4.290891  
1 1 1 15 1  40 o 6.6130  2.0636 -0.2477 0.5795  -1.2032 0.7581  1.0961  0.8990  4.5798  2.2616 8.6462  3.4524 -4.066413      4.127176  
1 1 1 15 2  0  o 142.017 1.2283 201.819 3.4883  201.819 3.4883  201.819 3.4883  142.017 1.2283 142.017 1.2283 0.000000       0.000000  
1 1 1 15 2  1  o 24.389  0.8210 5.9541  0.4003  6.0065  0.5606  5.8996  0.5719  24.499  1.1441 24.280  1.1777 0.2195911      1.641929  
1 1 1 15 2  2  o 59.157  0.6171 34.971  0.7221  34.746  0.9515  35.277  1.1089  58.935  0.8072 59.380  0.9337 -0.4453697     1.234265  
1 1 1 15 2  3  o 31.322  0.7499 9.7961  0.4662  9.6510  0.6202  9.9846  0.7070  31.057  0.9985 31.587  1.1191 -0.5299664     1.499805  
1 1 1 15 2  4  o 107.383 0.8237 115.374 1.7686  114.071 2.4721  116.740 2.5314  106.763 1.1577 108.004 1.1719 -1.240776      1.647346  
1 1 1 15 2  5  o 39.771  0.8760 15.864  0.6951  17.009  0.9783  14.697  0.9878  41.225  1.1866 38.318  1.2890 2.907063       1.751942  
1 1 1 15 2  6  o 75.924  0.8511 57.704  1.2919  58.082  1.8069  57.310  1.8479  76.179  1.1859 75.670  1.2210 0.5097656      1.702144  
1 1 1 15 2  7  o 18.731  1.2900 3.6018  0.4491  3.7638  0.5495  3.2759  0.7793  19.388  1.4171 18.074  2.1560 1.314945       2.579985  
1 1 1 15 2  8  o 109.019 0.7841 118.920 1.6921  118.777 2.2379  119.111 2.5855  108.949 1.0271 109.089 1.1850 -0.1406479     1.568156  
1 1 1 15 2  9  o 31.687  0.7317 10.061  0.4631  10.524  0.6498  9.5821  0.6602  32.431  1.0018 30.944  1.0667 1.487047       1.463438  
1 1 1 15 2  10 o 128.694 0.8186 165.672 2.1058  163.277 2.9212  168.264 3.0383  127.727 1.1435 129.660 1.1716 -1.933083      1.637186  
1 1 1 15 2  11 o 21.698  0.9897 4.7150  0.4294  4.7758  0.6047  4.6531  0.6099  21.840  1.3845 21.557  1.4147 0.2831364      1.979431  
1 1 1 15 2  12 o 126.154 0.9402 159.290 2.3708  157.558 3.2911  161.159 3.4181  125.443 1.3118 126.864 1.3471 -1.420769      1.880320  
1 1 1 15 2  13 o 110.974 0.7508 123.233 1.6660  124.752 2.3831  121.781 2.3301  111.642 1.0673 110.306 1.0562 1.336258       1.501537  
1 1 1 15 2  14 o 30.979  0.8085 9.6083  0.5008  9.8026  0.7077  9.4133  0.7089  31.293  1.1307 30.665  1.1559 0.6283150      1.616967  
1 1 1 15 2  15 o 48.596  0.6663 23.629  0.6476  23.430  0.9086  23.835  0.9232  48.388  0.9389 48.804  0.9458 -0.4164429     1.332688  
1 1 1 15 2  16 o 71.845  0.7615 51.662  1.0941  50.584  1.5406  52.759  1.5540  71.088  1.0836 72.601  1.0703 -1.512978      1.523005  
1 1 1 15 2  17 o 36.957  0.9180 13.611  0.6768  14.911  0.9973  12.502  0.9214  38.584  1.2924 35.329  1.3040 3.255020       1.835960  
1 1 1 15 2  18 o 61.134  0.7148 37.424  0.8631  37.503  1.1354  37.315  1.3284  61.215  0.9274 61.053  1.0879 0.1622238      1.429571  
1 1 1 15 2  19 o 38.446  0.8168 14.888  0.6015  15.106  0.7525  14.503  1.0009  38.847  0.9686 38.046  1.3154 0.8004723      1.633556  
1 1 1 15 2  20 f 24.042  1.1511 6.0255  0.5229  6.6234  0.6610  5.0259  0.8546  25.712  1.2854 22.372  1.9100 3.339495       2.302273  
1 1 1 15 2  21 o 26.874  1.0459 7.1378  0.5458  6.8279  0.6868  7.6688  0.8992  26.102  1.3157 27.646  1.6262 -1.544687      2.091771  
1 1 1 15 2  22 o 64.013  0.7096 40.778  0.8739  40.102  1.0909  41.989  1.4598  63.290  0.8618 64.736  1.1275 -1.445576      1.419177  
1 1 1 15 2  23 o 53.505  0.7035 28.668  0.7526  28.378  1.0499  28.974  1.0796  53.228  0.9862 53.782  1.0037 -0.5546379     1.407088  
1 1 1 15 2  24 o 14.472  2.0816 2.2025  0.5824  2.0494  0.8119  2.3647  0.8359  13.930  3.0001 15.015  2.8865 -1.084532      4.163209  
1 1 1 15 2  25 o 62.497  0.7513 39.292  0.9331  37.756  1.3846  40.570  1.2628  61.364  1.1282 63.629  0.9923 -2.264709      1.502537  
1 1 1 15 2  26 o 40.788  0.9246 16.707  0.7538  17.538  1.0762  15.906  1.0562  41.786  1.2877 39.790  1.3272 1.996243       1.849237  
1 1 1 15 2  27 o 51.635  0.7372 26.760  0.7613  27.022  1.0734  26.495  1.0798  51.890  1.0343 51.379  1.0508 0.5108490      1.474482  
1 1 1 15 2  28 o 50.285  0.8017 25.357  0.7993  25.858  1.2183  24.979  1.0591  50.704  1.2014 49.866  1.0619 0.8382416      1.603422  
1 1 1 15 2  29 o 23.938  1.1557 5.8048  0.5512  6.4756  0.7886  5.1642  0.7707  25.304  1.5583 22.572  1.7072 2.732479       2.311425  
1 1 1 15 2  30 o 12.074  2.1057 1.5942  0.5057  1.7019  0.7296  1.4946  0.7017  12.469  2.9652 11.680  2.9907 0.7888708      4.211495  
1 1 1 15 2  31 o 33.217  0.9199 11.174  0.6106  10.547  0.8516  11.837  0.8759  32.252  1.3202 34.182  1.2813 -1.929329      1.839786  
1 1 1 15 2  32 o 8.6274  2.2638 0.5714  0.5377  0.1606  0.7082  1.1304  0.8262  7.0349  2.9593 10.220  3.4267 -3.185011      4.527688  
1 1 1 15 2  33 o 26.246  1.3579 7.0456  0.6592  6.8775  0.7905  7.4295  1.1944  25.917  1.5251 26.576  2.2472 -0.6588211     2.715802  
1 1 1 15 2  34 o 24.927  1.9009 7.1441  0.7329  7.3730  0.8233  6.2698  1.6087  26.709  1.5412 23.144  3.4754 3.564852       3.801781  
1 1 1 15 2  35 o 10.424  2.0708 1.2835  0.6226  2.3477  0.7611  -0.8701 1.0827  14.320  2.7558 6.5287  3.0915 7.790866       4.141504  
1 1 1 15 2  36 o 7.8380  2.3918 0.3266  0.6855  0.1575  1.0345  0.4589  0.9152  7.6934  3.4033 7.9826  3.3614 -0.2892113     4.783515  
1 1 1 15 2  37 o 19.103  1.7808 4.1508  0.6803  4.1642  0.9715  4.1378  0.9528  19.113  2.5415 19.094  2.4951 0.1828575E-01  3.561541  
1 1 1 15 2  38 o 12.621  2.3111 2.0177  0.6119  1.2728  0.8070  3.0252  0.9385  9.8015  3.3841 15.440  3.1484 -5.638836      4.622141  
1 1 1 15 2  39 f 10.415  2.4028 1.5632  0.5830  1.3560  0.8730  1.7300  0.7833  9.6881  3.5021 11.142  3.2909 -1.454079      4.805667  
1 1 1 15 2  40 o 7.7737  2.2923 0.6531  0.6138  0.1391  0.8366  1.2525  0.9035  6.5271  2.9623 9.0202  3.4990 -2.493111      4.584579  
1 1 1 15 3  0  o 32.088  0.9233 10.324  0.5915  10.324  0.5915  10.324  0.5915  32.088  0.9233 32.088  0.9233 0.000000       0.000000  
1 1 1 15 3  1  o 66.599  0.5746 44.338  0.7650  45.576  1.1006  43.181  1.0641  67.497  0.8153 65.700  0.8098 1.797783       1.149136  
1 1 1 15 3  2  f 41.117  0.5954 16.912  0.4896  16.731  0.6897  17.096  0.6951  40.895  0.8433 41.339  0.8407 -0.4447060     1.190762  
1 1 1 15 3  3  o 82.535  0.7918 68.424  1.2999  65.347  1.9154  71.052  1.7700  80.805  1.1852 84.266  1.0503 -3.460693      1.583574  
1 1 1 15 3  4  o 107.038 0.7113 114.635 1.5227  114.200 2.1415  115.080 2.1657  106.833 1.0023 107.244 1.0097 -0.4107666     1.422682  
1 1 1 15 3  5  o 67.141  0.5844 45.097  0.7847  44.963  1.1050  45.233  1.1145  67.041  0.8241 67.242  0.8287 -0.2006302     1.168747  
1 1 1 15 3  6  o 51.200  0.6851 26.219  0.7007  26.037  0.9663  26.422  1.0176  51.012  0.9471 51.387  0.9901 -0.3749237     1.370147  
1 1 1 15 3  7  o 125.526 0.9236 157.625 2.3164  155.324 3.1971  160.168 3.3609  124.565 1.2833 126.488 1.3286 -1.922760      1.847145  
1 1 1 15 3  8  o 42.930  0.6827 18.367  0.5762  18.049  0.7459  18.837  0.9073  42.474  0.8780 43.386  1.0457 -0.9126587     1.365402  
1 1 1 15 3  9  o 27.174  0.8087 7.3997  0.4372  8.4083  0.6258  6.4385  0.6110  28.986  1.0796 25.362  1.2045 3.623903       1.617495  
1 1 1 15 3  10 o 37.622  0.7243 14.015  0.5401  15.241  0.8331  13.126  0.7094  39.026  1.0674 36.218  0.9794 2.807655       1.448637  
1 1 1 15 3  11 o 80.938  0.6386 65.546  1.0336  66.135  1.4633  64.959  1.4603  81.301  0.8999 80.575  0.9062 0.7263489      1.277101  
1 1 1 15 3  12 o 116.549 0.7708 135.926 1.7961  134.837 2.5030  137.083 2.5790  116.068 1.0782 117.029 1.1019 -0.9604721     1.541650  
1 1 1 15 3  13 o 27.490  0.8482 7.5677  0.4659  7.6149  0.6461  7.5167  0.6724  27.580  1.1714 27.400  1.2271 0.1798687      1.696397  
1 1 1 15 3  14 o 96.145  0.7006 92.501  1.3470  92.015  1.8870  93.006  1.9233  95.888  0.9840 96.402  0.9976 -0.5140381     1.401194  
1 1 1 15 3  15 o 48.580  0.7207 23.707  0.6894  24.145  0.9041  23.099  1.0658  49.122  0.9203 48.039  1.1093 1.083302       1.441320  
1 1 1 15 3  16 o 51.275  0.7831 25.992  0.7958  24.055  1.0436  28.684  1.2300  49.022  1.0644 53.528  1.1489 -4.505764      1.566209  
1 1 1 15 3  17 o 55.532  0.7683 30.803  0.8523  29.435  1.1711  32.344  1.2427  54.224  1.0798 56.840  1.0931 -2.615753      1.536547  
1 1 1 15 3  18 o 59.715  0.7834 35.633  0.9341  36.830  1.3679  34.587  1.2787  60.652  1.1276 58.779  1.0877 1.873383       1.566760  
1 1 1 15 3  19 o 34.804  0.9060 11.882  0.6211  10.767  0.7988  13.589  0.9878  32.784  1.2183 36.825  1.3412 -4.040035      1.811948  
1 1 1 15 3  20 o 48.905  0.7373 24.050  0.6892  24.305  0.8591  23.589  1.1544  49.279  0.8717 48.531  1.1894 0.7485847      1.474614  
1 1 1 15 3  21 o 48.526  0.7458 23.467  0.6978  23.157  0.8743  24.012  1.1580  48.095  0.9089 48.957  1.1827 -0.8610840     1.491625  
1 1 1 15 3  22 o 59.136  0.7597 35.310  0.8893  37.428  1.1985  32.717  1.3266  61.133  0.9802 57.139  1.1608 3.993858       1.519329  
1 1 1 15 3  23 o 12.155  2.3005 1.6005  0.5476  1.7319  0.6542  1.2930  1.0008  12.854  2.6354 11.457  3.7715 1.397045       4.601034  
1 1 1 15 3  24 o 39.584  0.9203 15.718  0.7284  15.566  1.0162  15.879  1.0445  39.388  1.2900 39.779  1.3129 -0.3917503     1.840602  
1 1 1 15 3  25 o 34.556  0.8919 11.988  0.6150  13.073  0.8767  10.937  0.8628  36.101  1.2143 33.011  1.3068 3.089466       1.783888  
1 1 1 15 3  26 o 43.978  0.9147 19.335  0.8020  18.267  1.0836  20.629  1.1927  42.646  1.2705 45.311  1.3161 -2.665047      1.829301  
1 1 1 15 3  27 o 6.1038  2.0165 -0.7445 0.5748  -0.7861 0.7054  -0.6624 0.9916  5.3256  2.5115 6.8820  3.1556 -1.556389      4.033059  
1 1 1 15 3  28 o 22.342  1.3012 4.9987  0.5768  4.5904  0.7593  5.5558  0.8868  21.286  1.7835 23.398  1.8951 -2.112072      2.602387  
1 1 1 15 3  29 o 46.639  0.8188 21.780  0.7555  21.167  0.9918  22.629  1.1662  45.880  1.0809 47.399  1.2302 -1.519321      1.637611  
1 1 1 15 3  30 o 32.001  1.0096 10.310  0.6386  9.9557  0.8353  10.809  0.9907  31.370  1.3314 32.631  1.5181 -1.261013      2.019234  
1 1 1 15 3  31 o 47.984  0.8354 23.377  0.7945  24.058  1.0641  22.519  1.1942  48.816  1.0899 47.151  1.2664 1.664734       1.670802  
1 1 1 15 3  32 o 19.936  1.4778 4.1380  0.5837  4.1673  0.7767  4.1000  0.8848  20.072  1.9348 19.800  2.2344 0.2721825      2.955653  
1 1 1 15 3  33 o 15.593  2.1960 2.7816  0.6548  3.0265  0.8471  2.4180  1.0323  16.846  2.5143 14.340  3.6012 2.505723       4.392097  
1 1 1 15 3  34 o 10.495  2.3500 1.2540  0.5585  1.6959  0.8530  0.9224  0.7389  11.840  3.4140 9.1491  3.2303 2.691340       4.699975  
1 1 1 15 3  35 o 7.1055  2.1495 0.0739  0.5567  0.5605  0.8344  -0.3165 0.7473  8.1934  3.3036 6.0176  2.7510 2.175760       4.299045  
1 1 1 15 3  36 o 10.495  2.3577 1.2912  0.5702  1.9548  0.8839  0.8181  0.7462  12.380  3.4453 8.6091  3.2196 3.771169       4.715455  
1 1 1 15 3  37 o 7.9732  2.4052 0.4714  0.6865  -0.9012 1.4954  0.8380  0.7728  7.3831  3.5397 8.5633  3.2576 -1.180191      4.810495  
1 1 1 15 3  38 o 6.8997  2.1568 0.1084  0.5820  0.4220  0.8930  -0.1232 0.7674  7.6006  3.2645 6.1988  2.8197 1.401727       4.313652  
1 1 1 15 3  39 o 6.7173  2.0830 0.2233  0.5416  0.4489  0.7633  -0.0054 0.7686  7.1772  3.0482 6.2573  2.8397 0.9198771      4.166020  
1 1 1 15 4  0  o 13.228  1.9033 1.8149  0.4870  1.8149  0.4870  1.8149  0.4870  13.228  1.9033 13.228  1.9033 0.000000       0.000000  
1 1 1 15 4  1  o 60.613  0.5611 36.701  0.6796  37.990  0.9862  35.535  0.9378  61.624  0.8002 59.601  0.7867 2.023796       1.122181  
1 1 1 15 4  2  o 36.333  0.6147 13.206  0.4466  13.438  0.6348  12.978  0.6285  36.650  0.8660 36.017  0.8725 0.6320190      1.229352  
1 1 1 15 4  3  o 100.559 0.6814 101.156 1.3701  102.208 1.9591  100.149 1.9169  101.070 0.9692 100.048 0.9580 1.022377       1.362736  
1 1 1 15 4  4  o 53.966  0.6653 29.052  0.7146  28.301  0.9592  29.989  1.0713  53.186  0.9017 54.747  0.9784 -1.561092      1.330591  
1 1 1 15 4  5  o 84.305  0.6279 71.069  1.0584  72.616  1.5198  69.613  1.4747  85.194  0.8919 83.415  0.8840 1.779396       1.255787  
1 1 1 15 4  6  o 115.595 0.7511 133.706 1.7363  133.010 2.4376  134.423 2.4737  115.290 1.0572 115.900 1.0672 -0.6101990     1.502145  
1 1 1 15 4  7  o 52.030  0.7452 27.240  0.7702  25.507  1.1349  28.721  1.0487  50.484  1.1240 53.575  0.9787 -3.091213      1.490410  
1 1 1 15 4  8  o 113.707 0.8662 129.409 1.9696  129.100 2.7579  129.732 2.8138  113.569 1.2142 113.844 1.2358 -0.2755814     1.732480  
1 1 1 15 4  9  o 86.641  0.7055 75.112  1.2062  75.103  1.5819  75.125  1.8645  86.639  0.9129 86.643  1.0759 -0.3952026E-02 1.411045  
1 1 1 15 4  10 o 64.848  0.6017 42.068  0.7802  41.922  1.0884  42.223  1.1188  64.732  0.8407 64.964  0.8611 -0.2316971     1.203468  
1 1 1 15 4  11 o 98.329  0.6936 96.717  1.3637  98.385  1.9543  95.134  1.9040  99.155  0.9855 97.504  0.9763 1.651184       1.387224  
1 1 1 15 4  12 o 45.034  0.6466 20.302  0.5820  21.092  0.8228  19.511  0.8234  45.912  0.8961 44.156  0.9323 1.755775       1.293161  
1 1 1 15 4  13 o 58.359  0.7200 34.104  0.8393  34.487  1.1625  33.687  1.2130  58.703  0.9902 58.015  1.0454 0.6875648      1.439918  
1 1 1 15 4  14 o 83.797  0.7104 70.434  1.1870  67.841  1.7283  72.749  1.6332  82.331  1.0496 85.263  0.9578 -2.932663      1.420892  
1 1 1 15 4  15 o 112.669 0.9507 126.918 1.9817  126.592 2.3843  127.648 3.5636  112.464 1.0600 112.873 1.5786 -0.4084244     1.901481  
1 1 1 15 4  16 o 97.193  0.7352 94.700  1.3765  95.098  1.7300  94.015  2.2725  97.484  0.8873 96.902  1.1726 0.5819550      1.470475  
1 1 1 15 4  17 o 52.466  0.6901 27.510  0.6908  27.414  0.8563  27.687  1.1692  52.343  0.8179 52.589  1.1117 -0.2458992     1.380173  
1 1 1 15 4  18 o 34.150  0.8507 11.774  0.5551  12.011  0.6935  11.351  0.9262  34.639  1.0010 33.660  1.3758 0.9794617      1.701458  
1 1 1 15 4  19 o 54.913  0.8054 30.196  0.8842  30.359  1.2684  30.042  1.2332  55.056  1.1519 54.770  1.1258 0.2861290      1.610705  
1 1 1 15 4  20 o 10.347  1.9803 1.0374  0.5273  2.0218  0.6963  -0.2858 0.8073  13.946  2.5934 6.7492  2.9934 7.196271       3.960554  
1 1 1 15 4  21 o 61.516  0.7233 37.466  0.8449  36.560  1.0367  39.259  1.4584  60.434  0.8577 62.598  1.1649 -2.164040      1.446589  
1 1 1 15 4  22 o 8.9293  2.3651 0.6292  0.5423  0.7261  0.6423  0.3884  1.0121  8.8286  3.0213 9.0300  3.6395 -0.2013779     4.730119  
1 1 1 15 4  23 f 80.971  0.8686 65.480  1.3135  65.021  1.5914  66.460  2.3261  80.566  0.9877 81.376  1.4292 -0.8101501     1.737287  
1 1 1 15 4  24 o 63.294  0.8707 39.913  1.0312  39.425  1.2503  40.952  1.8238  62.726  0.9967 63.862  1.4279 -1.135334      1.741333  
1 1 1 15 4  25 o 32.080  1.1334 9.6654  0.6823  8.5256  0.8143  12.352  1.2502  29.137  1.3974 35.024  1.7848 -5.887175      2.266749  
1 1 1 15 4  26 o 19.440  1.7504 3.9645  0.6321  2.6233  0.8793  5.3991  0.9093  15.773  2.8955 23.107  1.9676 -7.334961      3.500754  
1 1 1 15 4  27 o 33.186  1.1670 11.108  0.7671  11.199  1.1708  11.039  1.0154  33.284  1.7587 33.088  1.5344 0.1959953      2.333971  
1 1 1 15 4  28 o 9.4510  2.2107 0.8172  0.5369  0.1399  0.7874  1.4056  0.7339  7.4701  3.1304 11.432  3.1225 -3.961864      4.421497  
1 1 1 15 4  29 o 24.465  1.1925 5.9972  0.5800  6.8102  0.8798  5.3725  0.7712  25.912  1.6977 23.019  1.6752 2.892893       2.385075  
1 1 1 15 4  30 o 17.302  1.5999 3.1131  0.5472  3.0034  0.8303  3.1974  0.7277  16.982  2.4446 17.623  2.0646 -0.6406460     3.199805  
1 1 1 15 4  31 o 9.7869  2.1428 0.7933  0.5752  1.9260  0.8112  -0.3522 0.8158  13.122  3.1303 6.4515  2.9270 6.670713       4.285619  
1 1 1 15 4  32 o 5.5694  1.9010 -1.2745 0.6217  -1.5592 0.8139  -0.8758 0.9631  4.8680  2.3979 6.2707  2.9506 -1.402698      3.802089  
1 1 1 15 4  33 o 21.731  1.3653 4.9136  0.5869  4.9091  0.7757  4.9196  0.8976  21.783  1.7805 21.679  2.0702 0.1040154      2.730571  
1 1 1 15 4  34 o 19.097  1.4340 3.8691  0.5430  3.2534  0.7521  4.5399  0.7849  17.437  2.1565 20.756  1.8909 -3.318710      2.868052  
1 1 1 15 4  35 o 18.646  1.4737 3.7240  0.5489  3.5530  0.7804  3.8915  0.7721  18.185  2.1458 19.107  2.0205 -0.9217644     2.947347  
1 1 1 15 4  36 o 9.5643  2.2673 1.0712  0.5366  1.5357  0.7623  0.6149  0.7555  11.107  3.2357 8.0221  3.1769 3.084461       4.534595  
1 1 1 15 4  37 o 14.799  2.0778 2.6992  0.5939  2.4127  0.9081  2.9133  0.7850  13.622  3.3518 15.977  2.4567 -2.355619      4.155688  
1 1 1 15 4  38 o 10.246  2.5584 1.3551  0.6323  1.9152  1.0683  1.0530  0.7845  11.406  3.8965 9.0860  3.3164 2.320350       5.116765  
1 1 1 15 4  39 o 15.081  2.0630 2.9009  0.5943  2.8139  0.7857  3.0172  0.9084  15.037  2.7118 15.125  3.1096 -0.8840942E-01 4.125954  
1 1 1 15 5  0  o 59.292  0.7809 35.179  0.9257  35.179  0.9257  35.179  0.9257  59.292  0.7809 59.292  0.7809 0.000000       0.000000  
1 1 1 15 5  1  o 63.658  0.6187 40.734  0.7789  41.930  1.0360  39.178  1.1815  64.741  0.8001 62.576  0.9440 2.164902       1.237491  
1 1 1 15 5  2  f 69.044  0.5718 47.647  0.7890  46.571  1.0926  48.820  1.1407  68.230  0.8006 69.858  0.8164 -1.627846      1.143502  
1 1 1 15 5  3  o 55.020  0.5592 30.276  0.6153  30.988  0.8773  29.586  0.8632  55.657  0.7881 54.383  0.7936 1.274071       1.118469  
1 1 1 15 5  4  o 31.260  0.6639 9.7673  0.4149  9.4032  0.5766  10.158  0.5975  30.656  0.9404 31.864  0.9375 -1.207142      1.327897  
1 1 1 15 5  5  o 135.702 0.8409 184.292 2.2819  185.636 3.2557  182.993 3.1992  136.188 1.1953 135.216 1.1830 0.9717712      1.681725  
1 1 1 15 5  6  o 51.172  0.6348 26.110  0.6372  25.756  0.8217  26.645  1.0092  50.740  0.8098 51.603  0.9778 -0.8635979     1.269601  
1 1 1 15 5  7  o 51.139  0.5775 26.125  0.5901  25.289  0.8134  27.053  0.8573  50.277  0.8089 52.002  0.8243 -1.724384      1.154903  
1 1 1 15 5  8  o 103.060 0.8122 106.290 1.6735  105.880 2.3322  106.725 2.4027  102.856 1.1337 103.263 1.1634 -0.4072266     1.624420  
1 1 1 15 5  9  o 90.992  0.7644 82.851  1.3906  82.613  1.9396  83.104  1.9946  90.858  1.0674 91.127  1.0944 -0.2680359     1.528752  
1 1 1 15 5  10 o 22.790  0.9145 5.1685  0.4148  4.4992  0.5650  5.9508  0.6108  21.199  1.3327 24.381  1.2527 -3.182741      1.829005  
1 1 1 15 5  11 o 89.839  0.7153 80.517  1.2696  82.381  1.9640  79.179  1.6641  90.724  1.0824 88.953  0.9354 1.770760       1.430568  
1 1 1 15 5  12 o 15.233  1.3770 2.3476  0.4158  2.5575  0.5696  2.1082  0.6084  15.972  1.7831 14.494  2.0988 1.477508       2.753973  
1 1 1 15 5  13 o 89.133  0.6728 79.481  1.1988  78.746  1.6686  80.265  1.7235  88.708  0.9405 89.558  0.9622 -0.8498154     1.345506  
1 1 1 15 5  14 o 41.116  0.8534 17.193  0.6482  17.650  0.7850  16.213  1.1492  41.998  0.9346 40.234  1.4282 1.763977       1.706754  
1 1 1 15 5  15 o 81.077  0.8196 67.085  1.2623  70.192  1.5778  61.562  2.1038  83.751  0.9420 78.404  1.3416 5.346390       1.639291  
1 1 1 15 5  16 o 65.147  0.6685 42.501  0.8248  42.554  1.0151  42.399  1.4149  65.215  0.7783 65.079  1.0871 0.1358871      1.336945  
1 1 1 15 5  17 o 27.060  1.1226 7.3693  0.5485  7.4094  0.6496  7.2698  1.0237  27.203  1.1939 26.918  1.9015 0.2843933      2.245240  
1 1 1 15 5  18 o 68.701  0.7747 47.389  0.9544  47.556  1.1248  46.960  1.8035  68.937  0.8158 68.464  1.3171 0.4723816      1.549308  
1 1 1 15 5  19 o 74.035  0.7870 54.776  1.0426  54.635  1.2252  55.147  1.9851  73.886  0.8291 74.184  1.3380 -0.2980270     1.574032  
1 1 1 15 5  20 o 32.782  1.1608 10.886  0.7518  11.635  1.0107  9.9582  1.1250  34.067  1.4834 31.498  1.7858 2.569101       2.321570  
1 1 1 15 5  21 o 83.612  0.9184 70.192  1.5193  70.846  2.0120  69.325  2.3172  84.081  1.1965 83.142  1.3935 0.9392853      1.836718  
1 1 1 15 5  22 o 80.570  0.8542 64.941  1.2893  64.708  1.5679  65.428  2.2657  80.380  0.9753 80.761  1.4027 -0.3807144     1.708444  
1 1 1 15 5  23 o 44.330  1.0715 19.693  0.9500  19.693  0.9500  ?       ?       44.330  1.0715 ?       ?      ?              ?         
1 1 1 15 5  24 o 24.976  1.2168 6.2587  0.5999  6.1708  0.7850  6.3821  0.9302  24.777  1.5841 25.175  1.8475 -0.3975010     2.433630  
1 1 1 15 5  25 o 55.670  0.7929 31.232  0.8710  32.060  1.1505  30.120  1.3332  56.553  1.0171 54.787  1.2167 1.766285       1.585844  
1 1 1 15 5  26 o 27.067  1.2308 7.4290  0.6447  7.2496  1.0471  7.5385  0.8181  26.770  1.9557 27.364  1.4949 -0.5934849     2.461596  
1 1 1 15 5  27 o 29.578  1.1481 8.8342  0.6791  8.9842  0.9605  8.6843  0.9603  29.832  1.6099 29.325  1.6374 0.5069370      2.296256  
1 1 1 15 5  28 o 41.147  0.8156 17.029  0.6711  17.003  0.9453  17.055  0.9531  41.117  1.1495 41.178  1.1572 -0.6125641E-01 1.631133  
1 1 1 15 5  29 f 5.3629  1.7795 -0.6765 0.4867  -0.6538 0.6885  -0.6993 0.6880  5.3995  2.5305 5.3264  2.5026 0.7312250E-01  3.559039  
1 1 1 15 5  30 o 9.5337  2.1253 0.9022  0.4972  0.2923  0.7080  1.4958  0.6984  7.4313  3.0247 11.636  2.9864 -4.204911      4.250570  
1 1 1 15 5  31 o 19.124  1.8143 4.1600  0.6050  4.6663  0.7451  3.1803  1.0365  21.332  1.7465 16.916  3.1806 4.415726       3.628600  
1 1 1 15 5  32 o 10.611  2.3117 1.2472  0.5350  1.1429  0.7086  1.3854  0.8157  10.154  3.1577 11.069  3.3770 -0.9145842     4.623344  
1 1 1 15 5  33 o 16.104  1.6565 2.7590  0.5311  2.4444  0.7432  3.0872  0.7591  15.116  2.4585 17.091  2.2207 -1.974764      3.312924  
1 1 1 15 5  34 o 13.671  1.9982 2.1594  0.5292  1.8455  0.7416  2.4852  0.7555  12.524  2.9965 14.819  2.6444 -2.295468      3.996456  
1 1 1 15 5  35 o 8.7492  2.2457 0.8386  0.5082  0.9038  0.7250  0.7756  0.7127  8.9678  3.1964 8.5307  3.1552 0.4370651      4.491337  
1 1 1 15 5  36 o 5.3253  1.7861 -0.6516 0.5130  -0.6579 0.7245  -0.6453 0.7264  5.3123  2.5219 5.3383  2.5299 -0.2598906E-01 3.572129  
1 1 1 15 5  37 o 6.7064  2.0709 0.1606  0.5282  0.0297  0.7428  0.2946  0.7514  6.4113  2.8550 7.0014  3.0005 -0.5900884     4.141747  
1 1 1 15 5  38 f 9.1113  2.4362 1.0882  0.6339  0.6036  1.0527  1.3639  0.7939  8.1787  3.5293 10.044  3.3591 -1.865088      4.872329  
1 1 1 15 5  39 o 7.9889  2.3255 0.6890  0.6188  0.2567  0.8604  1.1523  0.8907  6.9524  3.0860 9.0254  3.4797 -2.072978      4.651042  
1 1 1 15 6  0  o 4.0676  2.5742 0.0815  0.4384  0.0815  0.4384  0.0815  0.4384  4.0676  2.5742 4.0676  2.5742 0.000000       0.000000  
1 1 1 15 6  1  o 32.726  0.6177 10.704  0.4040  11.288  0.5812  10.157  0.5621  33.590  0.8651 31.863  0.8821 1.727684       1.235478  
1 1 1 15 6  2  o 27.032  0.7007 7.3181  0.3785  7.5164  0.5285  7.1094  0.5422  27.408  0.9641 26.655  1.0171 0.7531013      1.401426  
1 1 1 15 6  3  o 96.507  0.6618 93.182  1.2774  93.708  1.8165  92.667  1.7967  96.776  0.9385 96.237  0.9335 0.5388260      1.323694  
1 1 1 15 6  4  o 38.036  0.5881 14.476  0.4473  14.861  0.6323  14.091  0.6328  38.542  0.8203 37.530  0.8431 1.011387       1.176276  
1 1 1 15 6  5  o 53.722  0.6142 29.048  0.6497  29.942  0.8550  27.827  0.9996  54.709  0.7814 52.736  0.9477 1.972298       1.228317  
1 1 1 15 6  6  o 96.140  0.6635 92.371  1.2743  90.351  1.7532  94.633  1.8554  95.028  0.9225 97.251  0.9539 -2.223862      1.327002  
1 1 1 15 6  7  o 9.9980  1.7636 1.0425  0.3515  1.0263  0.4840  1.0605  0.5113  9.9152  2.4514 10.081  2.5361 -0.1657658     3.527182  
1 1 1 15 6  8  o 54.342  0.5760 29.532  0.6257  29.224  0.8686  29.864  0.9021  54.048  0.8036 54.636  0.8256 -0.5874596     1.152095  
1 1 1 15 6  9  f 90.444  0.7639 81.866  1.3815  81.875  1.9317  81.856  1.9765  90.450  1.0678 90.438  1.0927 0.1206970E-01  1.527814  
1 1 1 15 6  10 o 109.003 0.7939 119.006 1.7114  119.473 2.2604  118.379 2.6198  109.261 1.0344 108.744 1.2046 0.5163651      1.587759  
1 1 1 15 6  11 o 82.715  0.6384 68.462  1.0561  68.499  1.4857  68.424  1.5015  82.738  0.8978 82.692  0.9079 0.4547882E-01  1.276836  
1 1 1 15 6  12 o 57.171  0.6405 32.640  0.6812  32.526  0.8233  32.887  1.2131  57.020  0.7220 57.322  1.0581 -0.3022957     1.280959  
1 1 1 15 6  13 o 16.734  1.4745 2.7096  0.4273  2.6156  0.4895  3.0108  0.8760  16.159  1.5145 17.309  2.5304 -1.150534      2.949029  
1 1 1 15 6  14 o 72.632  0.7427 53.459  0.9652  54.304  1.1395  51.313  1.8159  73.675  0.7733 71.589  1.2683 2.085968       1.485453  
1 1 1 15 6  15 o 60.435  0.7490 36.538  0.7954  36.513  0.9252  36.607  1.5568  60.411  0.7658 60.460  1.2875 -0.4914093E-01 1.498014  
1 1 1 15 6  16 f 45.498  0.7993 20.520  0.6350  20.308  0.7345  21.147  1.2637  45.051  0.8152 45.946  1.3752 -0.8949127     1.598683  
1 1 1 15 6  17 o 41.984  0.8433 17.590  0.6183  17.527  0.7164  17.773  1.2241  41.851  0.8559 42.117  1.4533 -0.2656136     1.686562  
1 1 1 15 6  18 o 97.699  0.8216 95.571  1.5994  95.280  2.1689  95.919  2.3680  97.542  1.1118 97.856  1.2099 -0.3136368     1.643143  
1 1 1 15 6  19 o 64.141  0.7204 41.428  0.9077  42.540  1.1866  39.859  1.4093  65.193  0.9101 63.090  1.1169 2.102528       1.440753  
1 1 1 15 6  20 o 43.303  0.8072 18.773  0.6819  18.740  0.8726  18.825  1.0928  43.261  1.0085 43.344  1.2607 -0.8295822E-01 1.614421  
1 1 1 15 6  22 o 58.395  1.1696 34.178  1.3660  34.178  1.3660  ?       ?       58.395  1.1696 ?       ?      ?              ?         
1 1 1 15 6  23 o 40.874  0.8378 16.628  0.6614  16.286  0.8294  17.225  1.0960  40.314  1.0287 41.433  1.3226 -1.118538      1.675549  
1 1 1 15 6  24 o 51.010  0.7732 25.911  0.7574  25.475  0.9434  26.702  1.2705  50.427  0.9354 51.593  1.2313 -1.165676      1.546308  
1 1 1 15 6  25 o 38.783  0.8769 15.074  0.6536  15.006  0.8172  15.194  1.0888  38.683  1.0562 38.883  1.4001 -0.2001190     1.753853  
1 1 1 15 6  26 o 52.504  0.7796 27.734  0.7891  27.902  0.9935  27.446  1.2989  52.748  0.9418 52.260  1.2428 0.4878235      1.559292  
1 1 1 15 6  27 o 9.2103  2.2690 0.5849  0.5855  -0.2425 0.8216  1.4388  0.8346  6.8117  3.0206 11.609  3.3868 -4.797237      4.538075  
1 1 1 15 6  28 o 30.503  0.9835 9.3855  0.5994  9.3838  0.8295  9.3874  0.8671  30.506  1.3596 30.500  1.4215 0.5750656E-02  1.967033  
1 1 1 15 6  29 o 26.326  1.0602 7.0256  0.5576  7.1739  0.7766  6.8678  0.8012  26.622  1.4585 26.030  1.5390 0.5919418      2.120376  
1 1 1 15 6  30 o 40.951  0.9962 17.149  0.7613  17.375  0.9275  16.681  1.3332  41.484  1.1179 40.419  1.6492 1.064133       1.992323  
1 1 1 15 6  31 o 27.931  1.1077 7.9791  0.6122  8.0525  0.8114  7.8820  0.9328  28.125  1.4425 27.737  1.6816 0.3871803      2.215481  
1 1 1 15 6  32 o 12.325  2.0187 1.6917  0.5125  2.3148  0.7233  1.0636  0.7262  14.789  2.4453 9.8606  3.2126 4.928744       4.037354  
1 1 1 15 6  33 o 11.792  2.1619 1.6115  0.5161  1.7568  0.7217  1.4595  0.7382  12.377  2.9528 11.207  3.1586 1.170103       4.323802  
1 1 1 15 6  34 o 12.113  2.1559 1.7392  0.5222  1.6867  0.7314  1.7938  0.7459  11.921  3.0540 12.304  3.0439 -0.3828716     4.311867  
1 1 1 15 6  35 o 22.239  1.2865 5.2405  0.5720  5.1786  0.7958  5.3066  0.8228  22.118  1.7989 22.361  1.8397 -0.2432442     2.573074  
1 1 1 15 6  36 o 20.927  1.3562 4.6941  0.5675  4.6071  0.7909  4.7865  0.8147  20.735  1.9070 21.119  1.9289 -0.3834839     2.712494  
1 1 1 15 6  37 o 19.983  1.4400 4.4065  0.5748  4.1981  0.7885  4.6428  0.8396  19.494  2.0224 20.473  2.0505 -0.9795322     2.880005  
1 1 1 15 6  38 o 8.1038  2.3160 0.7387  0.5774  0.8667  0.8734  0.6393  0.7696  8.4543  3.3918 7.7533  3.1544 0.7009387      4.631928  
1 1 1 15 6  39 o 18.661  2.5513 4.8047  0.8256  5.3384  1.5841  4.6057  0.9673  17.738  4.4652 19.583  2.4698 -1.844294      5.102690  
1 1 1 15 7  0  o 16.041  1.4460 2.6371  0.4568  2.6371  0.4568  2.6371  0.4568  16.041  1.4460 16.041  1.4460 0.000000       0.000000  
1 1 1 15 7  1  o 34.092  0.5982 11.628  0.4079  11.741  0.5767  11.516  0.5769  34.258  0.8418 33.927  0.8502 0.3307381      1.196420  
1 1 1 15 7  2  o 68.828  0.5665 47.385  0.7798  46.933  1.0921  47.854  1.1138  68.494  0.7972 69.162  0.8052 -0.6683273     1.133083  
1 1 1 15 7  3  o 44.191  0.5491 19.526  0.4850  19.272  0.6723  19.801  0.7004  43.891  0.7658 44.490  0.7871 -0.5985527     1.098209  
1 1 1 15 7  4  o 26.608  0.6975 7.0731  0.3707  6.8710  0.5095  7.3006  0.5405  26.205  0.9721 27.011  1.0005 -0.8063545     1.394931  
1 1 1 15 7  5  o 17.389  0.9787 3.0191  0.3398  2.8858  0.4646  3.1723  0.4983  16.978  1.3683 17.800  1.3997 -0.8222580     1.957417  
1 1 1 15 7  6  o 71.934  0.6367 51.542  0.8957  50.698  1.1474  52.858  1.4331  71.188  0.8059 72.681  0.9859 -1.493622      1.273365  
1 1 1 15 7  7  o 30.287  0.7754 9.2848  0.4498  9.5614  0.5650  8.8064  0.7432  30.913  0.9139 29.661  1.2528 1.252523       1.550703  
1 1 1 15 7  8  o 71.878  0.5930 51.670  0.8519  51.185  1.1805  52.196  1.2306  71.527  0.8252 72.230  0.8519 -0.7022400     1.186049  
1 1 1 15 7  9  o 97.235  0.7343 94.649  1.4170  94.387  2.1386  94.855  1.8920  97.110  1.1011 97.360  0.9717 -0.2498093     1.468511  
1 1 1 15 7  10 o 67.259  0.7112 45.481  0.8858  45.829  1.0693  44.722  1.5811  67.681  0.7900 66.838  1.1828 0.8430176      1.422333  
1 1 1 15 7  11 o 78.678  0.7382 62.388  1.0252  62.884  1.1983  61.034  1.9806  79.282  0.7557 78.074  1.2684 1.207115       1.476455  
1 1 1 15 7  12 o 41.285  0.7828 17.062  0.5417  17.063  0.6162  17.058  1.1361  41.298  0.7461 41.271  1.3764 0.2664948E-01  1.565643  
1 1 1 15 7  13 o 98.274  0.8178 97.687  1.4561  99.104  1.7325  94.279  2.6871  99.522  0.8704 97.027  1.3847 2.495720       1.635585  
1 1 1 15 7  14 o 83.312  0.7104 69.467  1.1501  69.466  1.4628  69.468  1.8611  83.320  0.8778 83.305  1.1170 0.1518250E-01  1.420702  
1 1 1 15 7  15 o 38.184  0.7989 14.382  0.5986  13.557  0.7661  15.676  0.9592  36.802  1.0408 39.566  1.2122 -2.764088      1.597701  
1 1 1 15 7  16 o 58.424  0.8041 34.419  0.8407  34.730  0.9910  33.621  1.5881  58.913  0.8411 57.934  1.3706 0.9794159      1.608116  
1 1 1 15 7  17 o 31.421  0.8948 9.7769  0.5412  9.4896  0.6743  10.297  0.9075  30.786  1.0951 32.056  1.4155 -1.269892      1.789643  
1 1 1 15 7  18 f 86.250  0.7158 74.476  1.1806  74.468  1.4684  74.493  1.9856  86.258  0.8511 86.242  1.1512 0.1593781E-01  1.431675  
1 1 1 15 7  19 o 30.583  0.9231 9.2472  0.5375  8.9788  0.6608  9.7724  0.9243  29.944  1.1033 31.222  1.4802 -1.277845      1.846173  
1 1 1 15 7  20 o 21.976  1.4445 5.2637  0.5454  5.7513  0.6448  4.0377  1.0225  23.951  1.3461 20.000  2.5562 3.950279       2.889004  
1 1 1 15 7  21 o 26.404  1.2646 6.8538  0.6206  6.6068  0.7439  7.4190  1.1253  25.661  1.4495 27.147  2.0727 -1.485197      2.529256  
1 1 1 15 7  22 o 14.871  2.4256 2.3835  0.6934  2.1270  1.1241  2.5410  0.8810  14.165  3.8624 15.577  2.9354 -1.412332      4.851288  
1 1 1 15 7  23 o 58.629  0.7800 34.217  0.9000  33.163  1.1647  35.779  1.4181  57.528  1.0123 59.730  1.1871 -2.202293      1.560084  
1 1 1 15 7  24 o 33.335  0.9623 11.013  0.6142  10.678  0.7597  11.646  1.0435  32.630  1.1641 34.039  1.5328 -1.409718      1.924699  
1 1 1 15 7  25 o 6.6805  2.0653 -0.1324 0.5086  -0.1795 0.6449  -0.0550 0.8271  6.1097  2.6970 7.2514  3.1286 -1.141729      4.130617  
1 1 1 15 7  26 o 21.289  1.3588 4.7512  0.5476  5.1814  0.6921  4.0315  0.8952  22.672  1.5264 19.907  2.2485 2.765530       2.717666  
1 1 1 15 7  27 o 9.8351  2.0761 0.8508  0.5979  1.8976  0.7418  -1.0914 1.0104  13.308  2.8687 6.3618  3.0018 6.946509       4.152150  
1 1 1 15 7  28 o 36.558  1.0934 13.659  0.7340  13.888  0.8829  13.148  1.3206  37.142  1.1886 35.974  1.8356 1.168552       2.186787  
1 1 1 15 7  29 o 13.513  2.2836 1.9150  0.5818  1.6903  0.7083  2.3812  1.0201  12.439  2.8982 14.588  3.5297 -2.148412      4.567142  
1 1 1 15 7  30 o 14.055  1.9972 2.2074  0.5399  2.5287  0.7093  1.7650  0.8323  15.583  2.2759 12.526  3.2826 3.056705       3.994395  
1 1 1 15 7  31 o 12.103  2.1078 1.6428  0.5116  1.9531  0.7255  1.3359  0.7215  13.288  2.8159 10.918  3.1372 2.369808       4.215628  
1 1 1 15 7  32 o 14.152  1.8347 2.1691  0.5080  2.0128  0.7120  2.3310  0.7249  13.481  2.7361 14.823  2.4451 -1.342034      3.669484  
1 1 1 15 7  33 o 34.971  0.9052 12.510  0.6328  12.703  0.8851  12.309  0.9051  35.262  1.2550 34.680  1.3049 0.5816078      1.810467  
1 1 1 15 7  34 o 21.534  1.2794 4.8775  0.5507  4.9505  0.7705  4.8012  0.7874  21.719  1.7737 21.348  1.8442 0.3707275      2.558723  
1 1 1 15 7  35 o 31.619  0.9886 10.371  0.6247  10.346  0.8672  10.398  0.9008  31.600  1.3721 31.638  1.4236 -0.3800392E-01 1.977174  
1 1 1 15 7  36 o 17.811  1.5780 3.5124  0.5587  3.8527  0.7823  3.1579  0.7983  18.804  2.0800 16.817  2.3736 1.987370       3.155951  
1 1 1 15 7  37 o 13.959  2.0410 2.4168  0.5500  2.5536  0.7570  2.2638  0.8005  14.561  2.7008 13.358  3.0607 1.202955       4.081917  
1 1 1 15 7  38 o 8.9754  2.3070 1.0677  0.5826  1.5428  0.7723  0.4400  0.8876  10.523  3.3013 7.4275  3.2234 3.095721       4.613927  
1 1 1 15 7  39 o 11.134  2.7971 1.9236  0.6992  2.7168  1.4970  1.7023  0.7908  11.483  4.4938 10.786  3.3319 0.6963367      5.594261  
1 1 1 15 8  0  o 72.422  0.7981 52.479  1.1557  52.479  1.1557  52.479  1.1557  72.422  0.7981 72.422  0.7981 0.000000       0.000000  
1 1 1 15 8  1  o 22.398  0.7607 5.0228  0.3403  5.3436  0.4835  4.7076  0.4792  23.108  1.0461 21.689  1.1047 1.419594       1.521401  
1 1 1 15 8  2  o 31.027  0.6162 9.6203  0.3821  9.3103  0.5293  9.9580  0.5523  30.505  0.8675 31.549  0.8753 -1.043234      1.232393  
1 1 1 15 8  3  o 68.574  0.5908 47.103  0.8092  45.389  1.1596  48.731  1.1297  67.356  0.8608 69.793  0.8093 -2.437263      1.181506  
1 1 1 15 8  4  o 121.792 0.7702 148.368 1.8752  146.287 2.6020  150.616 2.7048  120.905 1.0760 122.678 1.1024 -1.773415      1.540498  
1 1 1 15 8  5  o 29.776  0.6420 8.8518  0.3807  8.6761  0.5125  9.0680  0.5685  29.448  0.8702 30.105  0.9443 -0.6565456     1.284099  
1 1 1 15 8  6  o 91.778  0.6866 83.990  1.2451  82.444  1.6319  86.144  1.9263  90.775  0.8988 92.781  1.0381 -2.005974      1.373163  
1 1 1 15 8  7  o 23.214  0.8179 5.4470  0.3702  5.6508  0.4785  5.1429  0.5844  23.763  1.0068 22.665  1.2893 1.098143       1.635811  
1 1 1 15 8  8  o 24.294  0.8328 6.0642  0.3919  6.7061  0.5126  5.1606  0.6082  25.887  0.9901 22.702  1.3395 3.184826       1.665666  
1 1 1 15 8  9  o 105.207 0.8271 112.230 1.5849  114.336 1.8949  107.325 2.8918  106.895 0.8863 103.519 1.3967 3.376595       1.654231  
1 1 1 15 8  10 o 29.249  1.0380 8.5505  0.4803  8.5384  0.5349  8.6009  1.0913  29.211  0.9156 29.287  1.8631 -0.7623672E-01 2.075917  
1 1 1 15 8  11 o 74.162  0.8120 55.761  1.1117  56.936  1.3434  53.207  1.9800  75.433  0.8905 72.891  1.3582 2.541809       1.624086  
1 1 1 15 8  12 o 41.337  0.6972 17.177  0.5364  17.312  0.6504  16.890  0.9485  41.597  0.7818 41.077  1.1545 0.5204544      1.394320  
1 1 1 15 8  13 o 70.330  0.6677 49.131  0.8950  48.310  1.1044  50.701  1.5276  69.488  0.7947 71.172  1.0732 -1.683846      1.335385  
1 1 1 15 8  14 o 13.704  1.7670 2.1947  0.4089  2.5273  0.4854  1.3820  0.7587  15.881  1.5282 11.527  3.1866 4.353292       3.534070  
1 1 1 15 8  15 o 41.410  0.7630 17.449  0.6148  18.564  0.7983  15.822  0.9639  43.069  0.9268 39.750  1.2124 3.319843       1.526067  
1 1 1 15 8  16 o 26.036  0.9891 6.9456  0.4692  7.1815  0.5635  6.4120  0.8473  26.784  1.0518 25.288  1.6753 1.496218       1.978118  
1 1 1 15 8  17 o 93.261  0.7324 86.639  1.2949  85.700  1.5907  88.483  2.2295  92.534  0.8595 93.988  1.1860 -1.453934      1.464718  
1 1 1 15 8  18 o 13.045  1.9046 1.7997  0.4602  1.8989  0.5623  1.5984  0.8009  13.748  2.0452 12.343  3.2135 1.405153       3.809146  
1 1 1 15 8  19 o 43.240  0.8731 18.845  0.6590  18.964  0.7653  18.504  1.2962  43.526  0.8792 42.954  1.5088 0.5721016      1.746287  
1 1 1 15 8  20 o 10.757  2.4150 1.0080  0.5828  0.6009  0.7278  1.7359  0.9732  8.6457  3.1902 12.868  3.6265 -4.221982      4.830025  
1 1 1 15 8  21 o 29.052  1.0333 8.5442  0.5807  8.7760  0.7388  8.1693  0.9393  29.586  1.2485 28.519  1.6469 1.067921       2.066677  
1 1 1 15 8  22 o 35.263  0.8871 12.281  0.6008  11.817  0.7449  13.146  1.0163  34.337  1.0846 36.190  1.4041 -1.852715      1.774238  
1 1 1 15 8  23 o 27.670  1.2562 7.7108  0.6942  7.6130  1.0054  7.8000  0.9597  27.497  1.8281 27.844  1.7233 -0.3462105     2.512342  
1 1 1 15 8  24 o 20.039  1.5361 4.2409  0.5878  5.2247  0.7927  3.0394  0.8761  22.775  1.7403 17.302  2.5318 5.473469       3.072196  
1 1 1 15 8  25 o 23.694  1.2143 5.7090  0.5547  5.8392  0.7017  5.4922  0.9056  24.086  1.4566 23.301  1.9433 0.7853107      2.428589  
1 1 1 15 8  26 o 27.081  1.1075 7.4703  0.5762  7.6653  0.7263  7.1392  0.9466  27.598  1.3159 26.564  1.7818 1.034092       2.215031  
1 1 1 15 8  27 o 35.814  1.1199 12.818  0.7730  12.430  0.9648  13.514  1.2919  35.113  1.3739 36.514  1.7690 -1.401329      2.239871  
1 1 1 15 8  28 o 9.0439  2.4377 0.6668  0.6257  1.0509  0.6985  -0.8936 1.4079  10.000  3.1402 8.0879  3.7296 1.912178       4.875476  
1 1 1 15 8  29 f 36.987  0.9084 13.682  0.6639  12.870  0.8643  14.851  1.0371  35.688  1.2109 38.286  1.3544 -2.597958      1.816741  
1 1 1 15 8  30 o 22.054  1.2173 4.9787  0.5367  4.8212  0.7478  5.1460  0.7709  21.694  1.7235 22.414  1.7197 -0.7200794     2.434674  
1 1 1 15 8  31 o 8.1483  2.1706 0.5488  0.4937  0.2720  0.6899  0.8394  0.7068  7.2447  2.9734 9.0520  3.1630 -1.807339      4.341137  
1 1 1 15 8  32 o 8.1172  2.1869 0.5681  0.4988  0.7513  0.7008  0.3801  0.7100  8.6773  3.1377 7.5571  3.0472 1.120182       4.373848  
1 1 1 15 8  33 o 16.691  1.5800 3.0023  0.5256  3.1536  0.7284  2.8379  0.7592  17.190  2.1187 16.193  2.3444 0.9971542      3.159961  
1 1 1 15 8  34 o 8.2744  2.1905 0.6554  0.5027  0.3438  0.7001  0.9870  0.7223  7.2576  2.9898 9.2912  3.2022 -2.033626      4.381012  
1 1 1 15 8  35 o 13.642  2.0115 2.2161  0.5316  2.4764  0.7433  1.9437  0.7605  14.638  2.6353 12.647  3.0396 1.990384       4.022933  
1 1 1 15 8  36 o 7.1949  2.0613 0.2764  0.5121  0.9009  0.7089  -0.4050 0.7405  8.7033  3.1549 5.6866  2.6537 3.016663       4.122564  
1 1 1 15 8  37 o 10.498  2.1839 1.3627  0.5383  0.6375  0.7361  2.1961  0.7891  7.8234  3.1239 13.172  3.0526 -5.348601      4.367710  
1 1 1 15 8  38 f 8.8943  2.3939 1.0190  0.6170  0.5160  0.8550  1.5654  0.8911  7.4950  3.2059 10.294  3.5559 -2.798611      4.787715  
1 1 1 15 8  39 o 8.0605  2.3301 0.8532  0.5934  1.1110  0.8936  0.6498  0.7936  8.6438  3.4449 7.4771  3.1385 1.166732       4.660171  
1 1 1 15 9  0  o 54.967  0.7408 30.236  0.8141  30.236  0.8141  30.236  0.8141  54.967  0.7408 54.967  0.7408 0.000000       0.000000  
1 1 1 15 9  1  o 52.071  0.6135 26.805  0.6267  25.566  0.8030  28.735  1.0023  50.553  0.7942 53.590  0.9352 -3.037300      1.226910  
1 1 1 15 9  2  o 76.923  0.5804 59.166  0.8924  58.411  1.2361  59.987  1.2896  76.411  0.8088 77.434  0.8327 -1.023308      1.160881  
1 1 1 15 9  3  o 41.475  0.7353 17.210  0.6098  17.059  0.8531  17.369  0.8721  41.288  1.0331 41.661  1.0467 -0.3733673     1.470660  
1 1 1 15 9  4  o 71.338  0.5982 50.561  0.8407  48.957  1.0905  52.912  1.3201  69.956  0.7794 72.721  0.9076 -2.765488      1.196369  
1 1 1 15 9  5  o 18.272  0.8838 3.2922  0.3177  3.0836  0.4085  3.6112  0.5053  17.552  1.1638 18.992  1.3303 -1.439636      1.767515  
1 1 1 15 9  6  o 79.108  0.5920 62.608  0.9364  62.430  1.3092  62.794  1.3400  78.993  0.8287 79.222  0.8457 -0.2291641     1.184016  
1 1 1 15 9  7  o 26.134  0.7770 6.6474  0.3322  6.5136  0.3725  7.1667  0.7340  25.517  0.7300 26.752  1.3720 -1.234903      1.554082  
1 1 1 15 9  8  o 131.746 0.8881 174.264 2.3059  176.678 3.0257  170.920 3.5614  132.852 1.1387 130.640 1.3630 2.211746       1.776125  
1 1 1 15 9  9  o 48.460  0.6209 23.370  0.5415  23.206  0.6380  23.792  1.0244  48.164  0.6623 48.755  1.0505 -0.5913696     1.241855  
1 1 1 15 9  10 o 19.219  1.1256 3.7881  0.3769  3.8839  0.4395  3.5219  0.7328  19.698  1.1157 18.739  1.9552 0.9592171      2.251157  
1 1 1 15 9  11 o 90.658  0.8957 82.585  1.5588  83.357  1.9527  81.228  2.5879  91.260  1.0699 90.056  1.4368 1.204155       1.791399  
1 1 1 15 9  12 f 102.052 0.8420 104.560 1.5169  104.898 1.7710  103.630 2.9394  102.389 0.8648 101.715 1.4449 0.6745148      1.683957  
1 1 1 15 9  13 o 36.474  0.7333 13.122  0.4757  12.898  0.5549  13.742  0.9235  35.904  0.7728 37.045  1.2465 -1.140705      1.466604  
1 1 1 15 9  14 o 58.001  0.6539 33.753  0.6988  33.886  0.8393  33.451  1.2613  58.198  0.7211 57.805  1.0910 0.3929176      1.307770  
1 1 1 15 9  15 o 120.186 0.8252 144.758 1.8980  145.076 2.3643  144.182 3.1830  120.394 0.9819 119.978 1.3265 0.4156342      1.650362  
1 1 1 15 9  16 o 72.383  0.6775 52.405  0.9202  52.326  1.1214  52.568  1.6102  72.312  0.7754 72.454  1.1112 -0.1419449     1.354983  
1 1 1 15 9  17 o 70.897  0.6867 50.961  0.9290  52.571  1.1623  48.115  1.5458  72.479  0.8018 69.315  1.1150 3.163406       1.373405  
1 1 1 15 9  18 o 34.311  0.9597 11.580  0.5639  11.382  0.6449  12.222  1.1618  33.719  0.9563 34.903  1.6643 -1.184284      1.919443  
1 1 1 15 9  19 o 19.795  1.5246 3.9873  0.5413  4.0424  0.6399  3.8485  1.0148  20.068  1.5942 19.521  2.5992 0.5470753      3.049168  
1 1 1 15 9  20 o 36.612  0.8739 13.407  0.6156  13.328  0.7704  13.546  1.0236  36.475  1.0561 36.749  1.3927 -0.2738800     1.747878  
1 1 1 15 9  21 o 17.495  1.5610 3.2318  0.5045  3.5220  0.6231  2.6797  0.8595  18.721  1.6641 16.269  2.6416 2.451538       3.122069  
1 1 1 15 9  22 o 36.077  0.8936 13.400  0.6086  14.198  0.7589  11.963  1.0186  37.642  1.0081 34.512  1.4757 3.129490       1.787161  
1 1 1 15 9  23 o 32.852  0.9951 10.816  0.6464  10.693  0.8504  10.985  0.9948  32.641  1.3027 33.063  1.5045 -0.4228401     1.990106  
1 1 1 15 9  24 o 18.246  1.7217 3.3660  0.6267  3.6521  0.9261  3.1243  0.8511  18.957  2.4427 17.535  2.4270 1.421478       3.443391  
1 1 1 15 9  25 o 38.469  0.8710 14.673  0.6414  14.205  0.7932  15.559  1.0905  37.619  1.0542 39.318  1.3867 -1.698875      1.741939  
1 1 1 15 9  26 o 25.460  1.1780 6.5870  0.5852  6.7105  0.7533  6.3992  0.9291  25.795  1.4602 25.126  1.8490 0.6693001      2.356050  
1 1 1 15 9  27 o 33.457  1.1521 11.220  0.7416  10.937  0.9244  11.731  1.2422  32.922  1.4039 33.992  1.8272 -1.069241      2.304216  
1 1 1 15 9  28 o 17.406  2.2860 2.8480  0.6624  2.5027  0.7449  4.1520  1.4475  15.558  2.3940 19.254  3.8952 -3.695836      4.572077  
1 1 1 15 9  29 o 9.2071  2.1805 0.8685  0.4793  1.0825  0.6786  0.6556  0.6771  9.9861  3.0871 8.4281  3.0804 1.558008       4.361091  
1 1 1 15 9  30 o 17.027  1.5217 3.0200  0.5166  3.2871  0.7319  2.7546  0.7294  17.807  2.0550 16.246  2.2448 1.561543       3.043394  
1 1 1 15 9  31 o 33.522  0.9071 11.434  0.6072  11.925  0.8484  10.919  0.8694  34.278  1.2376 32.765  1.3267 1.512608       1.814299  
1 1 1 15 9  32 o 20.053  1.3236 4.1858  0.5302  3.9080  0.7332  4.4904  0.7675  19.347  1.8948 20.760  1.8486 -1.412682      2.647207  
1 1 1 15 9  33 o 13.235  2.0155 2.0212  0.5185  1.7547  0.7115  2.3230  0.7572  12.228  2.9410 14.243  2.7567 -2.015429      4.030967  
1 1 1 15 9  34 o 6.1934  1.9454 -0.1658 0.5057  0.2571  0.6921  -0.6500 0.7406  6.9585  2.9263 5.4284  2.5641 1.530035       3.890733  
1 1 1 15 9  35 o 11.698  2.0975 1.6526  0.5248  0.9169  0.7287  2.4453  0.7564  8.9074  3.2016 14.489  2.7108 -5.581344      4.195097  
1 1 1 15 9  36 o 8.1018  2.1958 0.6972  0.5161  0.3406  0.7181  1.0784  0.7424  7.0112  2.9661 9.1925  3.2387 -2.181237      4.391690  
1 1 1 15 9  37 o 6.5704  2.0806 -0.0117 0.5559  -0.2820 0.7206  0.3857  0.8738  5.7196  2.6492 7.4213  3.2091 -1.701668      4.161273  
1 1 1 15 9  38 o 17.722  1.8330 3.8035  0.6479  3.4641  0.8987  4.1707  0.9349  16.800  2.6747 18.644  2.5072 -1.844578      3.666070  
1 1 1 15 10 0  o 60.229  0.8136 36.303  0.9797  36.303  0.9797  36.303  0.9797  60.229  0.8136 60.229  0.8136 0.000000       0.000000  
1 1 1 15 10 1  o 21.566  0.7416 4.6645  0.3190  4.8256  0.4400  4.4862  0.4630  21.960  1.0019 21.172  1.0935 0.7876987      1.483113  
1 1 1 15 10 2  o 37.114  0.5430 13.726  0.4010  13.276  0.5370  14.293  0.6030  36.429  0.7371 37.798  0.7977 -1.368809      1.086071  
1 1 1 15 10 3  o 47.922  0.5185 22.981  0.4968  22.485  0.7056  23.470  0.6995  47.408  0.7442 48.437  0.7221 -1.028072      1.036970  
1 1 1 15 10 4  o 63.098  0.5523 39.763  0.6940  40.562  1.0343  39.109  0.9360  63.673  0.8122 62.524  0.7485 1.148594       1.104524  
1 1 1 15 10 5  o 49.876  0.7669 24.852  0.7508  25.137  1.1842  24.661  0.9709  50.110  1.1816 49.641  0.9779 0.4680862      1.533781  
1 1 1 15 10 6  o 88.280  0.8515 77.984  1.4768  78.226  2.3185  77.818  1.9156  88.385  1.3116 88.174  1.0863 0.2118378      1.703001  
1 1 1 15 10 7  o 39.543  0.7790 15.664  0.6156  15.190  0.8791  16.119  0.8622  38.955  1.1284 40.131  1.0743 -1.175510      1.557980  
1 1 1 15 10 8  o 49.013  0.7336 24.040  0.7190  23.687  1.0101  24.402  1.0238  48.649  1.0381 49.377  1.0367 -0.7281418     1.467139  
1 1 1 15 10 9  o 43.171  0.6078 18.231  0.4092  17.989  0.4524  19.319  0.9598  42.409  0.5334 43.933  1.0923 -1.523575      1.215585  
1 1 1 15 10 10 o 74.260  0.6337 54.731  0.8498  54.148  1.0025  56.220  1.6018  73.572  0.6813 74.947  1.0686 -1.375023      1.267338  
1 1 1 15 10 11 o 35.059  0.8946 11.495  0.4358  11.200  0.4673  13.467  1.2078  33.460  0.6983 36.658  1.6474 -3.197460      1.789246  
1 1 1 15 10 12 o 34.854  0.9042 11.870  0.4451  11.751  0.4805  12.588  1.1815  34.272  0.7010 35.436  1.6671 -1.163609      1.808495  
1 1 1 15 10 13 o 70.750  0.6466 49.958  0.8448  49.741  1.0145  50.451  1.5258  70.510  0.7194 70.990  1.0747 -0.4802551     1.293231  
1 1 1 15 10 14 o 50.237  0.6559 24.928  0.5910  24.525  0.6932  26.002  1.1308  49.511  0.7000 50.963  1.1094 -1.451965      1.311829  
1 1 1 15 10 15 o 39.307  0.8863 14.757  0.6216  13.957  0.7209  17.077  1.2273  37.340  0.9653 41.275  1.4867 -3.934174      1.772573  
1 1 1 15 10 16 o 83.525  0.7006 69.141  1.0881  67.968  1.3103  71.748  1.9532  82.412  0.7950 84.638  1.1539 -2.226433      1.401209  
1 1 1 15 10 17 o 28.412  1.0821 8.0382  0.5127  7.9934  0.5813  8.1951  1.0879  28.256  1.0287 28.568  1.9040 -0.3128567     2.164156  
1 1 1 15 10 18 o 73.897  0.8076 54.512  1.0847  54.244  1.2870  55.170  2.0151  73.611  0.8742 74.182  1.3582 -0.5704117     1.615218  
1 1 1 15 10 19 o 56.305  0.7276 31.914  0.7899  32.369  0.9966  31.146  1.2953  56.860  0.8764 55.751  1.1617 1.109367       1.455186  
1 1 1 15 10 20 o 49.832  0.7618 24.944  0.7355  25.140  0.9331  24.624  1.1954  50.103  0.9312 49.562  1.2060 0.5409050      1.523627  
1 1 1 15 10 21 o 26.910  1.0702 7.4696  0.5325  7.8235  0.6494  6.7431  0.9305  27.934  1.1624 25.886  1.7973 2.047462       2.140421  
1 1 1 15 10 22 o 39.452  0.8360 15.498  0.6241  15.271  0.7644  15.951  1.0806  39.040  0.9790 39.864  1.3554 -0.8240929     1.671981  
1 1 1 15 10 23 o 23.850  1.1721 5.7574  0.5343  5.8357  0.6668  5.6170  0.8931  24.101  1.3834 23.598  1.8924 0.5032406      2.344104  
1 1 1 15 10 24 o 17.876  1.7877 3.2908  0.6323  2.9269  0.9281  3.6061  0.8639  16.914  2.7434 18.839  2.2929 -1.924393      3.575431  
1 1 1 15 10 25 o 37.783  1.0703 14.375  0.7864  14.306  1.0004  14.486  1.2721  37.702  1.3267 37.865  1.6798 -0.1629601     2.140547  
1 1 1 15 10 26 o 10.732  2.4249 1.1922  0.5625  1.2285  0.6739  1.1087  1.0214  10.718  3.0167 10.745  3.7975 -0.2667618E-01 4.849892  
1 1 1 15 10 27 o 36.783  0.9355 13.568  0.6785  13.184  0.8827  14.122  1.0608  36.175  1.2201 37.391  1.4185 -1.215897      1.871027  
1 1 1 15 10 28 o 29.838  1.2567 9.5340  0.6912  10.421  0.8541  7.8502  1.1765  32.087  1.3309 27.589  2.1322 4.497622       2.513482  
1 1 1 15 10 29 o 23.370  1.1891 5.3968  0.5405  4.8293  0.6761  6.4013  0.8995  21.764  1.5532 24.975  1.8009 -3.210903      2.378150  
1 1 1 15 10 30 o 10.476  2.1554 1.2262  0.4904  1.5160  0.6767  0.9058  0.7116  11.649  2.9101 9.3036  3.1802 2.345237       4.310743  
1 1 1 15 10 31 o 11.945  2.0959 1.6152  0.4993  1.7237  0.6989  1.5021  0.7136  12.389  2.8738 11.501  3.0515 0.8882008      4.191729  
1 1 1 15 10 32 o 19.726  1.3493 4.0820  0.5290  3.5078  0.7307  4.7146  0.7670  18.221  2.0050 21.231  1.8062 -3.010551      2.698589  
1 1 1 15 10 33 o 10.551  2.2466 1.3220  0.5130  1.1962  0.7065  1.4623  0.7463  10.061  3.1577 11.042  3.1964 -0.9809265     4.493110  
1 1 1 15 10 34 o 13.994  1.8995 2.2659  0.5191  2.4286  0.7184  2.0880  0.7509  14.768  2.4321 13.220  2.9184 1.548860       3.799007  
1 1 1 15 10 35 o 7.7830  2.1821 0.5636  0.5062  0.4311  0.6851  0.7231  0.7513  7.2985  2.9738 8.2676  3.1941 -0.9691262     4.364131  
1 1 1 15 10 36 f 13.622  1.9819 2.2485  0.5320  1.7307  0.7298  2.8356  0.7770  11.591  3.0905 15.653  2.4821 -4.061424      3.963828  
1 1 1 15 10 37 o 8.1508  2.3370 0.7704  0.5953  0.5916  0.8243  0.9653  0.8607  7.6657  3.2071 8.6360  3.4000 -0.9703856     4.673957  
1 1 1 15 10 38 o 6.0804  1.9627 -0.0620 0.5360  -0.2943 0.7520  0.1780  0.7643  5.6546  2.6492 6.5061  2.8967 -0.8514333     3.925400  
1 1 1 15 11 0  o 11.105  2.0804 1.3511  0.4162  1.3511  0.4162  1.3511  0.4162  11.105  2.0804 11.105  2.0804 0.000000       0.000000  
1 1 1 15 11 1  o 24.789  0.6320 6.1503  0.3128  6.1257  0.4562  6.1722  0.4296  24.742  0.9219 24.837  0.8648 -0.9474945E-01 1.264063  
1 1 1 15 11 2  o 18.593  0.7004 3.4703  0.2596  3.7143  0.3627  3.2139  0.3718  19.266  0.9412 17.920  1.0375 1.345972       1.400786  
1 1 1 15 11 3  o 38.711  0.8527 15.027  0.6228  14.930  1.0755  15.076  0.7640  38.609  1.3928 38.812  0.9842 -0.2032127     1.705421  
1 1 1 15 11 4  o 42.648  0.7151 18.216  0.6095  17.708  0.8698  18.706  0.8544  42.063  1.0339 43.233  0.9881 -1.170803      1.430155  
1 1 1 15 11 5  o 58.947  0.6952 34.757  0.8190  35.199  1.1843  34.352  1.1338  59.305  0.9984 58.589  0.9676 0.7164154      1.390390  
1 1 1 15 11 6  o 27.600  0.9411 7.6280  0.5194  7.6465  0.7422  7.6102  0.7272  27.633  1.3429 27.568  1.3189 0.6501198E-01  1.882258  
1 1 1 15 11 7  o 93.011  0.7982 86.580  1.4846  85.577  2.0817  87.618  2.1179  92.463  1.1257 93.558  1.1319 -1.095161      1.596354  
1 1 1 15 11 8  o 77.665  0.7498 60.312  1.1640  58.805  1.6117  61.955  1.6828  76.652  1.0513 78.677  1.0694 -2.025497      1.499627  
1 1 1 15 11 9  o 30.204  0.9403 9.1367  0.5679  9.0413  0.8091  9.2293  0.7973  30.048  1.3463 30.360  1.3131 -0.3118935     1.880683  
1 1 1 15 11 10 o 41.479  0.8102 17.212  0.6719  17.748  0.9648  16.708  0.9362  42.106  1.1457 40.852  1.1458 1.253075       1.620351  
1 1 1 15 11 11 o 102.521 1.0893 105.314 2.2333  106.747 3.1887  103.934 3.1288  103.205 1.5448 101.837 1.5362 1.367569       2.178617  
1 1 1 15 11 12 o 25.506  1.1176 6.4631  0.3300  6.4502  0.3462  6.5914  1.0908  25.392  0.6818 25.620  2.1287 -0.2282829     2.235244  
1 1 1 15 11 13 o 37.668  0.7085 14.219  0.4425  14.232  0.5014  14.172  0.9416  37.718  0.6646 37.618  1.2515 0.9955215E-01  1.417039  
1 1 1 15 11 14 o 44.817  0.6775 20.035  0.5294  19.962  0.6129  20.248  1.0507  44.668  0.6860 44.965  1.1684 -0.2970695     1.354901  
1 1 1 15 11 15 o 31.435  0.8245 9.3994  0.4518  8.9242  0.5176  10.921  0.9262  29.860  0.8667 33.009  1.4029 -3.149111      1.649010  
1 1 1 15 11 16 o 27.043  1.1322 7.1582  0.5560  6.9266  0.6552  7.7538  1.0509  26.295  1.2459 27.790  1.8908 -1.494514      2.264390  
1 1 1 15 11 17 o 18.530  1.5504 3.6316  0.4768  3.7869  0.5467  3.1383  0.9742  19.434  1.4066 17.626  2.7635 1.808529       3.100867  
1 1 1 15 11 18 o 52.156  0.7279 27.254  0.7203  27.270  0.8880  27.224  1.2315  52.192  0.8507 52.121  1.1814 0.7096481E-01  1.455823  
1 1 1 15 11 19 o 35.042  0.8349 12.051  0.5413  11.655  0.6468  12.977  0.9889  34.115  0.9480 35.969  1.3746 -1.854073      1.669861  
1 1 1 15 11 20 o 24.952  1.0858 6.4601  0.5012  6.8467  0.6136  5.6856  0.8685  26.133  1.1741 23.771  1.8268 2.361927       2.171597  
1 1 1 15 11 21 o 13.468  1.9220 1.9108  0.4770  1.9746  0.5807  1.7785  0.8363  13.991  2.0754 12.946  3.2356 1.044421       3.844018  
1 1 1 15 11 22 o 8.7690  2.2264 0.6040  0.4767  0.4397  0.5836  0.9331  0.8262  7.5839  2.8452 9.9541  3.4254 -2.370219      4.452884  
1 1 1 15 11 23 o 8.0032  2.2243 0.3886  0.5067  0.3289  0.6397  0.4890  0.8302  7.4184  2.9278 8.5880  3.3494 -1.169581      4.448675  
1 1 1 15 11 24 o 44.176  0.9253 19.925  0.7560  20.436  0.9165  18.836  1.3374  45.127  1.0155 43.225  1.5471 1.901974       1.850575  
1 1 1 15 11 25 o 8.4100  2.3608 0.2276  0.6517  0.9358  0.8937  -0.5768 0.9524  10.001  3.5505 6.8189  3.1124 3.182196       4.721569  
1 1 1 15 11 26 o 12.821  2.0240 1.7005  0.4939  1.4756  0.6207  2.0888  0.8156  11.730  2.7000 13.913  3.0161 -2.182311      4.048093  
1 1 1 15 11 27 o 33.895  0.9734 11.622  0.6502  11.646  0.8506  11.589  1.0083  33.970  1.2521 33.821  1.4907 0.1486549      1.946731  
1 1 1 15 11 28 o 14.068  2.2571 2.2184  0.5926  2.2567  0.7232  2.1401  1.0342  14.458  2.5950 13.677  3.6939 0.7814703      4.514278  
1 1 1 15 11 29 o 16.062  1.6370 2.5787  0.5133  2.1542  0.6460  3.3059  0.8454  14.369  2.2478 17.755  2.3806 -3.386518      3.274066  
1 1 1 15 11 30 o 14.771  1.8756 2.4365  0.5169  2.6612  0.6591  2.0773  0.8333  15.990  2.0609 13.552  3.1343 2.438057       3.751176  
1 1 1 15 11 31 o 17.969  1.4632 3.4094  0.5225  3.7034  0.7243  3.0904  0.7545  18.840  1.9223 17.098  2.2065 1.742252       2.926414  
1 1 1 15 11 32 o 7.5280  2.1450 0.4341  0.4962  0.4273  0.6800  0.4420  0.7256  7.4430  2.9901 7.6129  3.0761 -0.1699548     4.289934  
1 1 1 15 11 33 o 13.386  1.9910 2.0779  0.5164  1.8920  0.7184  2.2767  0.7429  12.700  2.8919 14.071  2.7374 -1.370615      3.982027  
1 1 1 15 11 34 o 13.829  1.9573 2.2374  0.5213  2.1456  0.7121  2.3435  0.7653  13.548  2.7240 14.110  2.8115 -0.5625887     3.914697  
1 1 1 15 11 35 o 10.456  2.1694 1.3349  0.5223  0.6993  0.7131  2.0703  0.7670  8.0309  3.1099 12.882  3.0254 -4.850764      4.338763  
1 1 1 15 11 36 o 11.310  2.3571 1.6712  0.5622  1.4758  0.7295  1.9568  0.8821  10.630  3.1838 11.989  3.4766 -1.359922      4.714185  
1 1 1 15 11 37 o 9.4465  2.4257 1.2557  0.5926  1.0824  0.8048  1.4607  0.8757  8.9067  3.3412 9.9862  3.5175 -1.079544      4.851450  
1 1 1 15 11 38 o 15.762  1.7783 3.0641  0.5595  2.9808  0.7649  3.1599  0.8205  15.609  2.4504 15.916  2.5776 -0.3077431     3.556507  
1 1 1 15 12 0  o 32.459  0.7299 10.554  0.4733  10.554  0.4733  10.554  0.4733  32.459  0.7299 32.459  0.7299 0.000000       0.000000  
1 1 1 15 12 1  o 24.651  0.7214 6.1682  0.3249  5.8670  0.5888  6.3000  0.3896  24.208  1.2162 25.094  0.7763 -0.8860836     1.442810  
1 1 1 15 12 2  o 31.466  0.7776 9.9166  0.4890  10.380  0.6911  9.4522  0.6919  32.203  1.0730 30.729  1.1258 1.474049       1.555253  
1 1 1 15 12 3  o 39.300  0.7509 15.367  0.5874  14.587  0.7859  16.355  0.8841  38.177  1.0293 40.423  1.0935 -2.245838      1.501750  
1 1 1 15 12 4  o 77.258  0.7839 59.756  1.1950  59.676  1.8465  59.814  1.5675  77.208  1.1958 77.309  1.0138 -0.1013565     1.567712  
1 1 1 15 12 5  o 47.980  0.7625 23.116  0.7224  22.562  1.1071  23.526  0.9533  47.475  1.1660 48.485  0.9831 -1.010166      1.525091  
1 1 1 15 12 6  o 82.726  0.8287 68.665  1.3567  67.388  2.0642  69.636  1.8000  82.041  1.2581 83.411  1.0790 -1.370316      1.657388  
1 1 1 15 12 7  o 105.747 0.8540 111.880 1.8049  113.759 2.6092  110.155 2.4993  106.596 1.2239 104.897 1.1913 1.699036       1.707966  
1 1 1 15 12 8  o 38.756  0.8194 15.048  0.6343  14.155  0.8963  15.945  0.8978  37.602  1.1919 39.910  1.1248 -2.308323      1.638838  
1 1 1 15 12 9  o 53.937  0.7428 29.093  0.8010  28.049  1.1136  30.213  1.1528  52.935  1.0519 54.940  1.0492 -2.004906      1.485676  
1 1 1 15 12 10 o 39.255  0.8418 15.422  0.6603  14.571  0.9236  16.314  0.9445  38.145  1.2106 40.364  1.1700 -2.219070      1.683570  
1 1 1 15 12 11 o 31.847  1.1603 10.126  0.7094  10.314  1.1878  10.022  0.8844  32.065  1.8521 31.629  1.3981 0.4361153      2.320556  
1 1 1 15 12 12 o 87.540  1.0426 76.529  1.8217  80.884  2.6830  72.803  2.4815  89.841  1.4932 85.239  1.4556 4.601479       2.085259  
1 1 1 15 12 13 o 21.669  1.3158 4.7083  0.5697  5.0017  0.8195  4.4339  0.7925  22.323  1.8356 21.015  1.8856 1.307354       2.631522  
1 1 1 15 12 14 f 6.6805  1.8668 0.2945  0.3159  0.3760  0.3465  -0.1070 0.7689  6.4310  2.2177 6.9300  3.0037 -0.4990368     3.733675  
1 1 1 15 12 15 o 38.651  0.8473 15.295  0.5244  15.525  0.5888  14.411  1.1532  39.389  0.7473 37.912  1.5208 1.477348       1.694539  
1 1 1 15 12 16 o 41.117  0.8464 16.978  0.5694  17.007  0.6420  16.870  1.2328  41.223  0.7787 41.012  1.5030 0.2114487      1.692705  
1 1 1 15 12 17 o 50.426  0.7129 25.557  0.6663  25.708  0.8047  25.228  1.1884  50.679  0.7939 50.174  1.1843 0.5048523      1.425742  
1 1 1 15 12 18 o 43.876  0.7393 19.027  0.5857  18.694  0.6898  19.885  1.1087  43.215  0.7982 44.537  1.2447 -1.322933      1.478634  
1 1 1 15 12 19 f 23.890  1.1132 5.7150  0.4834  5.6900  0.5738  5.7759  0.8973  23.822  1.2043 23.957  1.8727 -0.1344967     2.226489  
1 1 1 15 12 20 o 26.044  1.0479 6.8462  0.4995  6.8961  0.5977  6.7304  0.9098  26.226  1.1395 25.862  1.7589 0.3640709      2.095754  
1 1 1 15 12 21 o 8.1399  2.1681 0.5102  0.4612  0.5651  0.5580  0.3917  0.8196  7.9577  2.8074 8.3222  3.3047 -0.3644896     4.336150  
1 1 1 15 12 22 o 18.476  1.6149 3.4610  0.5354  3.4614  0.6313  3.4597  1.0108  18.534  1.7030 18.418  2.7442 0.1162987      3.229707  
1 1 1 15 12 23 o 10.667  2.3494 1.0092  0.5232  0.7238  0.6214  1.7040  0.9696  8.7060  2.9718 12.627  3.6396 -3.921380      4.698762  
1 1 1 15 12 24 o 13.377  2.1126 2.1740  0.5241  2.5706  0.6167  1.1430  0.9944  15.919  1.9370 10.834  3.7550 5.085795       4.225143  
1 1 1 15 12 25 o 8.6800  2.2834 0.6301  0.5270  0.6421  0.6998  0.6144  0.8008  8.5776  3.1320 8.7824  3.3234 -0.2047892     4.566720  
1 1 1 15 12 26 o 13.108  2.1153 1.8527  0.5396  1.7577  0.7203  1.9741  0.8147  12.746  2.8914 13.471  3.0882 -0.7243900     4.230546  
1 1 1 15 12 27 o 15.469  1.8493 2.6340  0.5367  3.0142  0.7053  2.1112  0.8271  17.106  2.0615 13.832  3.0708 3.273820       3.698589  
1 1 1 15 12 28 o 8.9460  2.3384 0.7513  0.5537  0.9355  0.6778  0.3819  0.9598  9.4116  3.1038 8.4804  3.4983 0.9311914      4.676705  
1 1 1 15 12 29 o 8.0163  2.1625 0.5357  0.4922  0.7479  0.6270  0.1949  0.7946  8.5881  2.9812 7.4445  3.1333 1.143557       4.324948  
1 1 1 15 12 30 o 10.221  2.2718 1.0814  0.5132  0.7744  0.6485  1.5959  0.8395  8.6797  3.0301 11.762  3.3856 -3.082157      4.543557  
1 1 1 15 12 31 o 10.880  2.2392 1.3884  0.5086  1.3970  0.6472  1.3745  0.8226  10.991  2.9012 10.770  3.4115 0.2207355      4.478334  
1 1 1 15 12 32 o 7.6041  2.1449 0.4465  0.4975  0.2398  0.6914  0.6683  0.7163  6.9661  2.9269 8.2422  3.1361 -1.276163      4.289738  
1 1 1 15 12 33 o 18.083  1.4795 3.5391  0.5345  3.3229  0.7482  3.7644  0.7637  17.488  2.1392 18.678  2.0446 -1.189970      2.959085  
1 1 1 15 12 34 o 5.2710  1.7622 -0.6054 0.4936  -0.3847 0.6884  -0.8388 0.7082  5.5546  2.5791 4.9873  2.4019 0.5672932      3.524352  
1 1 1 15 12 35 o 8.7862  2.2011 0.9006  0.5106  0.4373  0.7014  1.4230  0.7449  7.1953  2.9809 10.377  3.2395 -3.181777      4.402291  
1 1 1 15 12 36 o 7.1094  2.1867 0.3121  0.5849  0.4426  0.8019  0.1637  0.8552  7.3327  3.1196 6.8861  3.0650 0.4466395      4.373351  
1 1 1 15 12 37 o 8.7249  2.3045 1.0416  0.5402  1.0096  0.7566  1.0749  0.7717  8.6274  3.2389 8.8224  3.2791 -0.1949701     4.608987  
1 1 1 15 13 0  o 44.765  0.6610 20.056  0.5915  20.056  0.5915  20.056  0.5915  44.765  0.6610 44.765  0.6610 0.000000       0.000000  
1 1 1 15 13 1  o 42.186  0.8499 17.536  0.5549  17.377  0.6127  18.261  1.3087  41.677  0.7350 42.695  1.5327 -1.018192      1.699783  
1 1 1 15 13 2  o 32.983  0.7179 10.832  0.4720  11.566  0.7032  10.230  0.6369  33.995  1.0343 31.972  0.9960 2.022488       1.435854  
1 1 1 15 13 3  o 43.008  0.7300 18.236  0.6207  16.808  0.8075  20.299  0.9705  40.982  0.9852 45.034  1.0775 -4.051777      1.459972  
1 1 1 15 13 4  o 38.443  0.7606 14.821  0.5835  15.369  0.8090  14.225  0.8425  39.188  1.0322 37.698  1.1175 1.489567       1.521257  
1 1 1 15 13 5  o 57.355  0.7362 32.983  0.8425  35.452  1.1887  30.490  1.1944  59.518  0.9986 55.192  1.0820 4.325920       1.472407  
1 1 1 15 13 6  o 61.064  0.7287 37.320  0.8899  36.700  1.2545  37.947  1.2626  60.553  1.0359 61.574  1.0253 -1.020859      1.457478  
1 1 1 15 13 7  o 68.661  0.7946 47.375  1.0815  45.774  1.6272  48.641  1.4475  67.613  1.2033 69.710  1.0382 -2.096848      1.589288  
1 1 1 15 13 8  f 17.107  1.5798 2.8927  0.5344  3.2512  0.8358  2.6448  0.6949  17.986  2.3235 16.228  2.1411 1.757570       3.159585  
1 1 1 15 13 9  o 94.938  0.9022 90.193  1.6827  90.667  2.6429  89.870  2.1822  95.134  1.3890 94.742  1.1516 0.3925018      1.804343  
1 1 1 15 13 10 o 47.075  0.7847 22.195  0.7384  21.801  1.0554  22.573  1.0336  46.664  1.1308 47.485  1.0883 -0.8210030     1.569465  
1 1 1 15 13 11 f 35.364  1.2424 12.526  0.8761  11.241  1.2143  13.920  1.2653  33.472  1.8138 37.255  1.6982 -3.782921      2.484706  
1 1 1 15 13 12 o 67.023  1.0181 45.029  1.3647  45.242  1.9283  44.815  1.9318  67.182  1.4351 66.863  1.4446 0.3186874      2.036263  
1 1 1 15 13 13 o 75.034  1.1251 56.383  1.6884  56.383  1.6884  ?       ?       75.034  1.1251 ?       ?      ?              ?         
1 1 1 15 13 14 o 49.250  0.9849 24.302  0.9699  24.568  1.3910  24.051  1.3530  49.511  1.4047 48.988  1.3809 0.5226212      1.969818  
1 1 1 15 13 15 o 12.736  1.9414 1.9998  0.3301  2.1154  0.3516  1.1419  0.9577  14.530  1.2100 10.941  3.6895 3.588979       3.882842  
1 1 1 15 13 16 o 21.886  1.1082 4.9132  0.3900  4.9882  0.4386  4.6302  0.8524  22.318  0.9827 21.453  1.9867 0.8643417      2.216419  
1 1 1 15 13 17 o 38.820  0.8175 14.623  0.5951  13.795  0.7161  16.470  1.0699  37.114  0.9647 40.526  1.3200 -3.411636      1.634966  
1 1 1 15 13 18 o 28.871  0.9348 8.1717  0.4717  7.9790  0.5442  8.7539  0.9458  28.224  0.9640 29.519  1.6019 -1.295530      1.869653  
1 1 1 15 13 19 o 57.174  0.7377 32.571  0.8161  32.027  1.0269  33.503  1.3443  56.546  0.9080 57.803  1.1629 -1.257500      1.475380  
1 1 1 15 13 20 o 24.249  1.2625 5.7665  0.5287  5.6221  0.6062  6.2252  1.0807  23.671  1.2805 24.828  2.1763 -1.157473      2.525070  
1 1 1 15 13 21 o 23.051  1.3321 5.2469  0.5308  5.1376  0.6096  5.5895  1.0795  22.615  1.3478 23.487  2.2981 -0.8719139     2.664194  
1 1 1 15 13 22 o 17.634  1.6249 2.9946  0.5062  2.8211  0.5836  3.5215  1.0170  16.718  1.7454 18.551  2.7412 -1.833693      3.249701  
1 1 1 15 13 23 o 19.671  1.3523 3.9309  0.4943  3.9482  0.5984  3.8939  0.8770  19.788  1.5121 19.554  2.2424 0.2332020      2.704585  
1 1 1 15 13 24 o 9.4301  2.2082 0.8866  0.4713  0.8977  0.5823  0.8656  0.8025  9.2911  2.8571 9.5690  3.3678 -0.2778873     4.416455  
1 1 1 15 13 25 o 30.749  0.9597 9.6847  0.5622  10.051  0.7039  9.0381  0.9346  31.610  1.1134 29.888  1.5635 1.721861       1.919430  
1 1 1 15 13 26 o 29.070  1.1613 8.6212  0.6730  8.1214  0.9711  9.0832  0.9336  28.233  1.7199 29.907  1.5608 -1.673855      2.322527  
1 1 1 15 13 27 o 17.020  1.6017 2.9938  0.5386  2.8869  0.7036  3.1449  0.8369  16.701  2.1066 17.340  2.4134 -0.6388016     3.203461  
1 1 1 15 13 28 o 11.536  2.3385 1.5397  0.5607  1.6893  0.6842  1.2334  0.9786  12.350  2.8292 10.721  3.7242 1.629238       4.676932  
1 1 1 15 13 29 o 24.998  1.1373 6.4665  0.5478  6.6483  0.6943  6.1667  0.8918  25.556  1.3584 24.440  1.8244 1.115726       2.274549  
1 1 1 15 13 30 o 6.6515  2.0263 0.0612  0.4916  0.2679  0.6220  -0.2829 0.8025  6.8979  2.8260 6.4051  2.9047 0.4927702      4.052597  
1 1 1 15 13 31 o 8.6322  2.0635 0.7530  0.5065  1.3757  0.6457  -0.2428 0.8166  10.833  2.9156 6.4314  2.9210 4.401412       4.127094  
1 1 1 15 13 32 o 24.118  1.2442 6.2437  0.5746  6.6440  0.7318  5.6001  0.9280  25.340  1.4440 22.896  2.0265 2.444803       2.488358  
1 1 1 15 13 33 f 7.0507  2.0774 0.2748  0.4990  0.5734  0.6995  -0.0346 0.7120  7.7852  3.0651 6.3162  2.8050 1.469075       4.154883  
1 1 1 15 13 34 o 10.779  2.2263 1.4845  0.5194  1.7777  0.7303  1.1843  0.7390  11.902  3.0533 9.6564  3.2408 2.245612       4.452577  
1 1 1 15 13 35 o 9.5123  2.3698 1.1742  0.5773  1.4959  0.7960  0.8171  0.8386  10.577  3.3564 8.4471  3.3464 2.130352       4.739626  
1 1 1 15 13 36 o 7.8401  2.2300 0.6604  0.5492  1.0538  0.7971  0.3050  0.7577  8.8325  3.3228 6.8476  2.9750 1.984925       4.459961  
1 1 1 15 13 37 o 11.078  2.1610 1.6975  0.5341  0.9806  0.7302  2.5225  0.7834  8.3948  3.1745 13.762  2.9331 -5.367029      4.322078  
1 1 1 15 14 0  o 105.310 1.5741 111.092 3.3137  111.092 3.3137  111.092 3.3137  105.310 1.5741 105.310 1.5741 0.000000       0.000000  
1 1 1 15 14 1  f 37.758  0.8919 13.794  0.4920  13.578  0.5344  14.992  1.2605  36.840  0.7253 38.675  1.6296 -1.834881      1.783721  
1 1 1 15 14 2  o 57.063  0.8135 31.752  0.7537  31.170  0.8433  34.062  1.6804  55.816  0.7554 58.310  1.4410 -2.493858      1.626981  
1 1 1 15 14 3  o 53.410  0.8175 28.222  0.7287  27.952  0.8256  29.175  1.5503  52.855  0.7810 53.965  1.4364 -1.109455      1.634991  
1 1 1 15 14 4  o 9.0355  2.1605 0.7564  0.5126  1.1815  0.6088  -0.2790 0.9501  10.641  2.8162 7.4296  3.2773 3.211862       4.321074  
1 1 1 15 14 5  o 33.236  0.8111 10.965  0.5369  12.247  0.8041  9.9337  0.7211  34.974  1.1496 31.498  1.1446 3.475611       1.622282  
1 1 1 15 14 6  o 109.635 0.9601 120.297 2.0724  119.792 2.7001  121.021 3.2331  109.372 1.2344 109.899 1.4709 -0.5267563     1.920236  
1 1 1 15 14 7  o 22.242  1.2400 4.9117  0.5479  4.1927  0.7382  5.7935  0.8175  20.446  1.8053 24.038  1.7004 -3.592300      2.480021  
1 1 1 15 14 8  o 46.080  0.8256 21.316  0.7583  22.102  1.0426  20.434  1.1047  46.986  1.1095 45.173  1.2228 1.813343       1.651137  
1 1 1 15 14 9  o 39.184  0.9011 15.510  0.6971  14.441  1.0528  16.345  0.9304  37.965  1.3865 40.402  1.1514 -2.436863      1.802227  
1 1 1 15 14 10 o 57.829  0.8203 33.248  0.9312  34.739  1.4791  32.269  1.1986  58.888  1.2558 56.770  1.0557 2.117386       1.640600  
1 1 1 15 14 11 o 48.181  0.9362 23.093  0.8987  25.310  1.3442  21.300  1.2085  50.257  1.3373 46.105  1.3106 4.151218       1.872478  
1 1 1 15 14 12 o 58.265  1.5200 34.117  1.7690  34.267  2.5698  33.982  2.4388  58.380  2.2010 58.151  2.0970 0.2291222      3.039992  
1 1 1 15 14 13 o 42.173  1.0251 17.780  0.8633  18.770  1.2643  16.915  1.1816  43.270  1.4609 41.077  1.4383 2.192318       2.050137  
1 1 1 15 14 14 o 9.6226  2.3422 0.4989  0.5952  1.6421  0.9726  -0.1857 0.7526  12.567  3.6527 6.6782  2.9328 5.888821       4.684380  
1 1 1 15 14 15 o 24.113  1.2679 5.8473  0.6108  5.5476  0.8647  6.1458  0.8629  23.492  1.8405 24.733  1.7445 -1.240820      2.535865  
1 1 1 15 14 16 o 39.688  0.7194 15.246  0.4609  14.894  0.5140  16.689  1.0406  38.578  0.6662 40.799  1.2752 -2.220108      1.438776  
1 1 1 15 14 17 o 21.967  1.1437 5.1086  0.4024  5.3010  0.4548  4.4148  0.8636  23.003  0.9885 20.931  2.0629 2.072561       2.287480  
1 1 1 15 14 18 o 25.968  1.0196 6.7574  0.5296  6.7574  0.5296  ?       ?       25.968  1.0196 ?       ?      ?              ?         
1 1 1 15 14 19 o 39.591  0.8931 15.691  0.5970  15.660  0.6810  15.794  1.2407  39.542  0.8611 39.640  1.5650 -0.9793472E-01 1.786265  
1 1 1 15 14 20 o 76.200  0.8277 58.089  1.1305  57.875  1.3296  58.645  2.1474  76.005  0.8747 76.395  1.4055 -0.3908386     1.655427  
1 1 1 15 14 21 o 11.138  2.0464 1.4035  0.4523  1.6162  0.5427  0.9197  0.8185  12.429  2.2675 9.8481  3.4073 2.580695       4.092834  
1 1 1 15 14 22 o 33.564  0.8838 11.187  0.5526  10.948  0.6660  11.715  0.9902  33.028  1.0082 34.100  1.4519 -1.072243      1.767673  
1 1 1 15 14 23 o 38.798  0.8286 15.293  0.6028  15.597  0.7383  14.685  1.0438  39.422  0.9364 38.175  1.3671 1.247288       1.657111  
1 1 1 15 14 24 o 10.505  2.0866 1.2353  0.4653  1.4842  0.5766  0.7701  0.7881  11.795  2.5182 9.2152  3.3279 2.579807       4.173243  
1 1 1 15 14 25 o 18.287  1.4167 3.4879  0.4889  3.6377  0.6074  3.2122  0.8241  18.930  1.6042 17.643  2.3356 1.287653       2.833429  
1 1 1 15 14 26 o 16.267  1.8915 2.8011  0.5958  3.3899  0.8832  2.3094  0.8071  18.003  2.4529 14.530  2.8798 3.473491       3.782902  
1 1 1 15 14 27 o 8.4146  2.2711 0.5195  0.5557  0.0930  0.7790  0.9615  0.7931  7.1773  3.0647 9.6518  3.3525 -2.474478      4.542271  
1 1 1 15 14 28 o 11.759  2.3915 1.5425  0.5632  1.4930  0.6785  1.6521  1.0100  11.544  2.9320 11.974  3.7790 -0.4295712     4.783027  
1 1 1 15 14 29 o 7.2311  2.1080 0.2761  0.4808  0.2646  0.6077  0.2955  0.7862  6.8648  2.7996 7.5975  3.1523 -0.7327242     4.216017  
1 1 1 15 14 30 o 13.797  1.9335 1.9521  0.5165  1.1550  0.6454  3.3724  0.8615  9.9797  2.9957 17.615  2.4454 -7.635297      3.867075  
1 1 1 15 14 31 o 10.684  2.2084 1.4092  0.5172  1.6760  0.6519  0.9562  0.8495  12.044  2.7635 9.3247  3.4455 2.718915       4.416831  
1 1 1 15 14 32 o 6.4138  1.9588 -0.0540 0.5109  0.5089  0.6423  -1.0240 0.8432  7.4637  2.9376 5.3639  2.5918 2.099810       3.917508  
1 1 1 15 14 33 o 22.805  1.2184 5.5133  0.5554  5.4932  0.7733  5.5347  0.7983  22.781  1.6973 22.829  1.7484 -0.4739761E-01 2.436733  
1 1 1 15 14 34 o 8.9747  2.3254 0.9974  0.5434  0.8244  0.7184  1.2288  0.8307  8.3347  3.1495 9.6146  3.4221 -1.279872      4.650840  
1 1 1 15 14 35 o 19.940  1.5896 4.5893  0.6241  5.0327  0.8481  4.0655  0.9218  21.268  1.9938 18.611  2.4764 2.656969       3.179263  
1 1 1 15 14 36 o 9.3692  2.2580 1.2290  0.5265  1.5267  0.7131  0.8723  0.7805  10.511  3.1477 8.2277  3.2382 2.282895       4.515964  
1 1 1 15 15 0  o 79.788  1.4606 63.788  2.3290  63.788  2.3290  63.788  2.3290  79.788  1.4606 79.788  1.4606 0.000000       0.000000  
1 1 1 15 15 1  o 40.741  0.8797 16.485  0.4961  16.433  0.5343  16.812  1.3361  40.529  0.6591 40.952  1.6312 -0.4226303     1.759373  
1 1 1 15 15 2  f 90.359  0.8753 80.806  1.3738  79.852  1.5841  83.699  2.7591  89.328  0.8867 91.391  1.5095 -2.063324      1.750648  
1 1 1 15 15 3  o 59.816  0.8190 35.852  0.8256  35.878  0.9416  35.769  1.7172  59.881  0.7862 59.750  1.4370 0.1306915      1.638034  
1 1 1 15 15 4  o 18.995  1.6929 4.1479  0.4784  4.4927  0.5425  2.9417  1.0145  21.180  1.2806 16.810  3.1342 4.370184       3.385731  
1 1 1 15 15 5  o 33.368  1.0236 11.113  0.5773  11.076  0.6586  11.235  1.1994  33.266  0.9900 33.469  1.7918 -0.2032280     2.047118  
1 1 1 15 15 6  o 34.252  1.0204 11.242  0.6033  10.775  0.6889  12.779  1.2493  32.808  1.0499 35.695  1.7500 -2.886440      2.040735  
1 1 1 15 15 7  o 83.582  0.7758 69.934  1.2966  70.527  1.8553  69.368  1.8128  83.927  1.1053 83.236  1.0890 0.6909714      1.551644  
1 1 1 15 15 8  o 41.142  0.8163 16.927  0.6710  15.929  0.9304  18.008  0.9686  39.880  1.1665 42.404  1.1421 -2.524197      1.632526  
1 1 1 15 15 9  o 6.9986  2.1784 -0.2441 0.5770  -0.3606 0.7362  -0.0585 0.9291  6.2478  2.8104 7.7494  3.3293 -1.501626      4.356843  
1 1 1 15 15 10 o 34.104  1.2190 11.954  0.8111  14.058  1.1056  9.5025  1.1937  37.447  1.4762 30.761  1.9402 6.686636       2.437948  
1 1 1 15 15 11 o 53.434  1.0485 28.477  1.1061  27.742  1.4444  29.520  1.7201  52.614  1.3726 54.254  1.5852 -1.640591      2.096903  
1 1 1 15 15 12 o 34.829  1.8442 0.0000  0.0000  ?       ?       12.184  1.2846  ?       ?      34.829  1.8442 ?              ?         
1 1 1 15 15 13 f 58.564  0.8597 34.553  0.9958  33.061  1.5069  35.710  1.3269  57.425  1.3120 59.703  1.1113 -2.278309      1.719387  
1 1 1 15 15 14 o 12.945  2.3431 1.7207  0.6025  2.0810  0.9516  1.4796  0.7784  14.022  3.4194 11.869  3.2044 2.153080       4.686164  
1 1 1 15 15 15 o 24.487  1.3567 5.9161  0.6558  6.7592  1.0339  5.3485  0.8484  25.913  1.9949 23.062  1.8394 2.850973       2.713478  
1 1 1 15 15 16 o 19.567  1.3414 4.0675  0.2976  4.1164  0.3127  3.5988  0.9691  20.278  0.7711 18.856  2.5697 1.422106       2.682900  
1 1 1 15 15 17 o 19.551  1.4190 4.0294  0.3885  4.1048  0.4219  3.6088  0.9959  20.238  1.0423 18.864  2.6397 1.374050       2.838022  
1 1 1 15 15 18 o 36.502  0.8969 13.138  0.5131  13.000  0.5686  13.744  1.1912  36.032  0.7890 36.973  1.6109 -0.9418259     1.793702  
1 1 1 15 15 19 o 23.900  1.0951 5.8199  0.4473  5.8907  0.5149  5.6022  0.9026  24.237  1.0622 23.563  1.9153 0.6744480      2.190120  
1 1 1 15 15 20 f 51.419  0.7245 27.307  0.6857  28.670  0.8337  24.456  1.2056  53.496  0.7792 49.343  1.2216 4.153225       1.448989  
1 1 1 15 15 21 o 13.392  1.9239 1.3439  0.4521  0.8469  0.5077  3.2453  0.9931  9.0104  2.6457 17.773  2.7939 -8.762913      3.847751  
1 1 1 15 15 22 o 14.009  1.7902 2.0694  0.4546  2.1053  0.5517  1.9936  0.8022  14.403  1.9152 13.616  3.0252 0.7867727      3.580419  
1 1 1 15 15 23 o 14.240  1.7477 1.9467  0.4685  1.5253  0.5727  2.7993  0.8146  11.975  2.4753 16.504  2.4680 -4.528660      3.495453  
1 1 1 15 15 24 o 30.997  0.9280 9.7801  0.5452  9.9598  0.6750  9.4427  0.9250  31.459  1.0728 30.536  1.5146 0.9233475      1.856040  
1 1 1 15 15 25 o 8.1965  2.1491 0.5905  0.4555  0.5976  0.5647  0.5771  0.7709  7.9461  2.8221 8.4469  3.2418 -0.5008531     4.298103  
1 1 1 15 15 26 o 24.029  1.2529 6.1041  0.5825  7.2309  0.7865  4.7346  0.8671  26.654  1.4754 21.403  2.0255 5.250961       2.505875  
1 1 1 15 15 27 o 25.485  1.5379 6.7875  0.7440  6.7364  1.2629  6.8148  0.9207  25.240  2.5018 25.730  1.7892 -0.4902210     3.075777  
1 1 1 15 15 28 o 11.097  2.4311 1.4017  0.5715  1.4420  0.6824  1.3070  1.0462  11.300  2.9773 10.894  3.8440 0.4059534      4.862218  
1 1 1 15 15 29 o 18.026  1.5188 3.5387  0.5156  3.7701  0.6456  3.1309  0.8570  19.058  1.6937 16.993  2.5215 2.064672       3.037544  
1 1 1 15 15 30 o 14.057  2.0447 2.4022  0.5553  2.9677  0.7298  1.6241  0.8560  16.607  2.1972 11.508  3.4491 5.098793       4.089463  
1 1 1 15 15 31 o 16.915  1.7769 3.3623  0.5357  3.7492  0.6706  2.6801  0.8904  18.843  1.7795 14.988  3.0763 3.855210       3.553889  
1 1 1 15 15 32 o 8.9927  2.2911 0.9011  0.5124  0.7702  0.6420  1.1309  0.8505  8.3264  3.0040 9.6591  3.4601 -1.332699      4.582154  
1 1 1 15 15 33 o 19.582  1.4986 4.0375  0.5629  3.5401  0.6891  5.0347  0.9758  18.041  1.9100 21.124  2.3097 -3.083609      2.997100  
1 1 1 15 15 34 o 15.217  2.0306 2.8206  0.5922  2.6390  0.7895  3.0543  0.8954  14.736  2.7805 15.698  2.9602 -0.9612980     4.061296  
1 1 1 15 15 35 o 8.4670  2.1696 0.8157  0.5156  0.2157  0.7013  1.5215  0.7606  6.5047  2.8441 10.429  3.2771 -3.924645      4.339145  
1 1 1 15 15 36 o 6.6344  2.0439 0.3124  0.5083  0.1855  0.6878  0.4652  0.7544  6.2561  2.7704 7.0127  3.0059 -0.7565589     4.087866  
1 1 1 15 16 0  o 80.548  1.4782 65.015  2.3796  65.015  2.3796  65.015  2.3796  80.548  1.4782 80.548  1.4782 0.000000       0.000000  
1 1 1 15 16 1  o 73.243  0.8225 54.106  1.0039  54.424  1.1410  53.016  2.1119  73.751  0.7736 72.735  1.4518 1.015587       1.645033  
1 1 1 15 16 2  o 67.126  0.8266 45.517  0.9311  45.854  1.0618  44.395  1.9372  67.694  0.7843 66.557  1.4553 1.137024       1.653158  
1 1 1 15 16 3  o 45.090  0.8860 20.533  0.6394  20.647  0.7160  20.084  1.4205  45.424  0.7882 44.755  1.5870 0.6686707      1.771936  
1 1 1 15 16 4  o 58.605  0.9042 34.021  0.9855  33.377  1.1864  35.455  1.7700  57.739  1.0274 59.471  1.4881 -1.732651      1.808349  
1 1 1 15 16 5  o 51.795  1.1561 28.101  0.8364  28.603  0.9074  25.265  2.1564  53.460  0.8487 50.130  2.1508 3.329929       2.312225  
1 1 1 15 16 6  o 79.851  1.1297 66.088  1.3785  67.325  1.5277  60.663  3.1987  82.010  0.9314 77.692  2.0586 4.317719       2.259470  
1 1 1 15 16 7  o 86.380  1.2174 70.918  1.5891  68.962  1.7360  81.031  3.9475  82.991  1.0459 89.768  2.1987 -6.776627      2.434827  
1 1 1 15 16 8  o 45.429  1.3087 21.662  1.0414  22.805  1.2275  18.726  1.9670  47.711  1.2864 43.148  2.2794 4.562866       2.617327  
1 1 1 15 16 9  o 18.094  2.4160 2.7418  0.7764  2.0189  0.8892  5.0628  1.5932  13.850  3.2603 22.337  3.5662 -8.486923      4.831923  
1 1 1 15 16 10 o 54.109  0.8589 28.848  0.9041  31.372  1.4856  27.363  1.1393  55.947  1.3277 52.270  1.0898 3.677383       1.717712  
1 1 1 15 16 11 o 9.9917  2.4896 0.8895  0.6191  0.9754  0.9099  0.8154  0.8449  10.318  3.5903 9.6658  3.4500 0.6516819      4.979223  
1 1 1 15 16 12 o 44.579  1.6119 20.039  1.4366  20.448  2.0202  19.621  2.0434  45.045  2.2424 44.114  2.3161 0.9315453      3.223764  
1 1 1 15 16 13 o 33.853  1.1552 11.498  0.7817  11.881  1.1269  11.144  1.0853  34.395  1.6382 33.311  1.6291 1.083065       2.310339  
1 1 1 15 16 14 o 43.842  1.0277 19.292  0.9004  19.303  1.2999  19.281  1.2484  43.851  1.4822 43.833  1.4241 0.1779556E-01  2.055454  
1 1 1 15 16 15 o 22.936  1.5457 5.3070  0.7088  5.3969  1.0179  5.2223  0.9877  23.123  2.2009 22.749  2.1708 0.3742085      3.091367  
1 1 1 15 16 16 o 57.785  0.9713 33.481  1.1219  31.986  1.5582  35.091  1.6166  56.446  1.3802 59.125  1.3671 -2.678471      1.942694  
1 1 1 15 16 17 o 15.498  1.5644 2.6837  0.3239  2.7803  0.3530  2.1685  0.8153  16.654  1.0598 14.341  2.9438 2.313552       3.128774  
1 1 1 15 16 18 o 42.746  0.7321 18.624  0.5327  18.908  0.6126  17.744  1.0789  43.456  0.7049 42.035  1.2834 1.420998       1.464199  
1 1 1 15 16 19 o 39.450  0.7975 16.032  0.5723  16.658  0.6876  14.621  1.0324  40.770  0.8433 38.131  1.3538 2.639618       1.594916  
1 1 1 15 16 20 o 49.074  0.7219 24.135  0.6418  24.085  0.7605  24.257  1.1965  49.025  0.7757 49.124  1.2178 -0.9863663E-01 1.443842  
1 1 1 15 16 21 o 15.771  1.5009 2.4762  0.4323  2.3972  0.5118  2.6728  0.8072  15.397  1.6621 16.146  2.4996 -0.7485657     3.001803  
1 1 1 15 16 22 o 37.035  0.8300 14.052  0.5663  14.472  0.6852  13.145  1.0060  37.972  0.9022 36.099  1.3935 1.873917       1.660031  
1 1 1 15 16 23 o 7.2803  2.0751 0.2958  0.4417  0.3142  0.5354  0.2567  0.7817  6.8682  2.6876 7.6923  3.1625 -0.8241105     4.150195  
1 1 1 15 16 24 o 16.662  1.6586 3.2111  0.4715  3.7358  0.5806  2.1948  0.8080  19.173  1.5140 14.152  2.9515 5.021045       3.317205  
1 1 1 15 16 25 o 20.506  1.2739 4.3204  0.4936  4.3321  0.6072  4.2976  0.8478  20.634  1.4713 20.378  2.0801 0.2562294      2.547864  
1 1 1 15 16 26 o 7.7808  2.1311 0.4613  0.4583  0.3917  0.5724  0.5856  0.7651  7.1791  2.7851 8.3824  3.2264 -1.203277      4.262217  
1 1 1 15 16 27 o 14.297  2.4512 2.3310  0.6664  2.4578  1.1487  2.2666  0.8182  14.367  3.8986 14.227  2.9723 0.1400862      4.902455  
1 1 1 15 16 28 o 13.205  2.2696 1.6760  0.5422  1.2274  0.6254  3.0339  1.0881  10.380  2.9012 16.031  3.4909 -5.650965      4.539125  
1 1 1 15 16 29 o 8.6135  2.1663 0.5890  0.4869  0.1171  0.6078  1.4342  0.8134  6.3405  2.7073 10.887  3.3826 -4.546021      4.332619  
1 1 1 15 16 30 o 19.624  1.4327 4.1178  0.5364  4.1427  0.6687  4.0729  0.8982  19.900  1.6801 19.349  2.3211 0.5516357      2.865344  
1 1 1 15 16 31 o 9.1239  2.1958 1.0042  0.5062  1.2892  0.6333  0.5001  0.8423  10.336  2.9296 7.9122  3.2716 2.423575       4.391572  
1 1 1 15 16 32 o 16.528  1.7373 2.8542  0.5386  2.1523  0.6607  4.2442  0.9298  13.623  2.5199 19.433  2.3924 -5.809556      3.474688  
1 1 1 15 16 33 o 8.7247  2.4174 0.8818  0.5820  0.8041  0.7012  1.0539  1.0436  8.2697  3.1153 9.1797  3.6974 -0.9099760     4.834893  
1 1 1 15 16 34 o 15.577  1.9842 3.1824  0.5642  3.7410  0.7228  2.3113  0.9025  18.311  1.9736 12.842  3.4427 5.468357       3.968318  
1 1 1 15 16 35 o 6.6172  2.0363 0.2502  0.5067  0.0233  0.6889  0.5177  0.7479  6.0033  2.7085 7.2312  3.0415 -1.227842      4.072677  
1 1 1 15 17 0  o 9.4427  5.3677 1.2167  1.5537  1.2167  1.5537  1.2167  1.5537  9.4427  5.3677 9.4427  5.3677 0.000000       0.000000  
1 1 1 15 17 1  o 94.462  1.2626 90.372  2.1294  91.389  2.5080  87.747  4.0302  95.502  1.3131 93.422  2.1570 2.080383       2.525236  
1 1 1 15 17 2  o 39.482  1.3164 16.617  0.6405  16.898  0.6807  14.447  1.8931  41.091  0.8283 37.874  2.4992 3.216866       2.632867  
1 1 1 15 17 3  o 79.801  1.1711 64.336  1.5198  64.669  1.7114  63.095  3.3060  80.365  1.0647 79.237  2.0862 1.128624       2.342175  
1 1 1 15 17 4  o 28.021  1.7206 9.0515  0.6358  9.5132  0.6897  6.4357  1.6414  30.822  1.1188 25.219  3.2543 5.602560       3.441275  
1 1 1 15 17 5  o 43.480  1.2709 18.159  0.8125  17.790  0.8829  20.197  2.0754  42.153  1.0473 44.806  2.3160 -2.653748      2.541756  
1 1 1 15 17 6  o 48.975  2.2420 0.0000  0.0000  ?       ?       24.125  2.1960  ?       ?      48.975  2.2420 ?              ?         
1 1 1 15 17 7  o 27.101  1.3439 6.9880  0.6787  6.3776  0.8079  8.4520  1.2512  25.214  1.6021 28.988  2.1581 -3.774767      2.687728  
1 1 1 15 17 8  o 14.399  2.4689 2.6373  0.6446  3.0530  0.7130  0.7768  1.5084  17.423  2.0462 11.375  4.4939 6.047904       4.937807  
1 1 1 15 17 9  o 45.692  1.2784 21.783  0.9100  22.293  1.0154  19.700  2.0507  47.175  1.0762 44.208  2.3193 2.966660       2.556849  
1 1 1 15 17 10 o 73.303  1.1890 53.468  1.3906  53.141  1.5513  54.802  3.1371  72.835  1.0649 73.771  2.1262 -0.9368896     2.378023  
1 1 1 15 17 11 o 43.587  1.3169 18.093  0.9263  17.439  1.0304  20.849  2.1152  41.709  1.2352 45.465  2.3262 -3.756275      2.633838  
1 1 1 15 17 12 o 60.873  1.4904 37.110  1.8076  34.853  2.4306  39.903  2.7039  58.823  2.0660 62.922  2.1486 -4.098915      2.980784  
1 1 1 15 17 13 o 28.014  1.2390 7.9172  0.6914  8.2264  0.9482  7.5660  1.0103  28.609  1.6571 27.420  1.8423 1.188778       2.477910  
1 1 1 15 17 14 o 28.165  1.2354 7.9097  0.6927  7.2030  0.9278  8.7996  1.0412  26.758  1.7337 29.572  1.7604 -2.814329      2.470778  
1 1 1 15 17 15 o 49.896  0.9146 25.002  0.9043  25.133  1.2015  24.832  1.3733  50.058  1.2001 49.734  1.3806 0.3241310      1.829290  
1 1 1 15 17 16 o 21.238  1.4627 4.5578  0.6206  4.4523  0.8927  4.6564  0.8633  20.995  2.1260 21.482  2.0094 -0.4871826     2.925357  
1 1 1 15 17 17 o 7.0137  1.9055 0.2296  0.2488  0.1774  0.2626  0.6889  0.7789  4.9994  1.8998 9.0280  3.3036 -4.028589      3.810918  
1 1 1 15 17 18 o 32.723  0.8771 11.682  0.4911  12.765  0.5794  8.9204  0.9254  35.691  0.8117 29.754  1.5551 5.936888       1.754147  
1 1 1 15 17 19 f 38.666  0.7646 14.772  0.5132  14.533  0.5911  15.502  1.0344  38.081  0.7762 39.250  1.3176 -1.169254      1.529250  
1 1 1 15 17 20 o 17.208  1.5145 3.1214  0.4939  3.4109  0.6261  2.6442  0.8039  18.359  1.7050 16.056  2.5034 2.303619       3.028917  
1 1 1 15 17 21 o 25.122  1.0279 6.3025  0.4643  6.2147  0.5460  6.5317  0.8823  24.861  1.0981 25.384  1.7380 -0.5223389     2.055822  
1 1 1 15 17 22 o 30.882  0.9323 9.9499  0.5208  10.440  0.6254  8.8424  0.9406  32.229  0.9702 29.535  1.5923 2.693901       1.864594  
1 1 1 15 17 23 o 13.296  1.8657 1.9832  0.4492  2.1495  0.5445  1.6290  0.7947  14.482  1.8800 12.109  3.2233 2.373154       3.731482  
1 1 1 15 17 24 o 42.419  0.7950 18.237  0.6317  18.352  0.7705  18.001  1.1035  42.700  0.9022 42.138  1.3093 0.5618744      1.590085  
1 1 1 15 17 25 o 20.676  1.2675 4.4888  0.4879  4.6705  0.5982  4.1276  0.8432  21.427  1.3959 19.924  2.1160 1.502432       2.534960  
1 1 1 15 17 26 o 8.5260  2.0988 0.7387  0.4628  1.0205  0.5760  0.2253  0.7775  9.6172  2.8159 7.4348  3.1128 2.182412       4.197524  
1 1 1 15 17 27 o 7.9248  2.3950 0.0304  0.7204  -0.7964 1.0641  0.7300  0.9788  6.6901  3.1373 9.1596  3.6195 -2.469489      4.789951  
1 1 1 15 17 28 o 13.583  2.2619 2.0528  0.5722  1.7734  0.6889  2.6744  1.0275  12.379  2.8412 14.787  3.5202 -2.407987      4.523721  
1 1 1 15 17 29 o 5.2617  1.7647 -0.6311 0.4841  -0.5463 0.6091  -0.7764 0.7977  4.9828  2.3451 5.5406  2.6378 -0.5577636     3.529493  
1 1 1 15 17 30 o 28.734  1.0736 8.8111  0.5862  9.3210  0.7380  7.9393  0.9650  30.098  1.2259 27.370  1.7629 2.728086       2.147212  
1 1 1 15 17 31 o 9.1659  1.9859 0.9713  0.5107  1.7225  0.6423  -0.3198 0.8421  12.063  2.7263 6.2691  2.8884 5.793579       3.971873  
1 1 1 15 17 32 o 7.9224  2.3387 0.5259  0.5798  0.3299  0.7004  0.9526  1.0336  6.9183  2.9283 8.9264  3.6475 -2.008109      4.677498  
1 1 1 15 17 33 o 6.8636  2.1202 0.2278  0.5346  0.1451  0.6766  0.3653  0.8721  6.3716  2.7896 7.3557  3.1936 -0.9840951     4.240418  
1 1 1 15 17 34 o 6.9159  2.0990 0.3748  0.5092  0.4482  0.6229  0.2268  0.8842  6.8746  2.8240 6.9572  3.1061 -0.8263445E-01 4.197989  
1 1 1 15 18 2  o 43.078  2.4022 0.0000  0.0000  ?       ?       18.693  2.0696  ?       ?      43.078  2.4022 ?              ?         
1 1 1 15 18 3  o 59.216  1.1796 36.039  1.0289  36.458  1.1274  33.949  2.5169  60.346  0.9341 58.087  2.1665 2.259224       2.359279  
1 1 1 15 18 4  o 40.285  1.3429 18.530  0.7337  19.499  0.7999  13.394  1.8425  44.132  0.9062 36.438  2.5282 7.694710       2.685748  
1 1 1 15 18 5  o 63.034  1.1721 39.524  1.0712  39.359  1.1648  40.427  2.7280  62.698  0.9289 63.371  2.1524 -0.6728516     2.344265  
1 1 1 15 18 6  o 49.612  1.2323 22.345  0.8487  21.504  0.9078  28.182  2.3920  46.339  0.9795 52.884  2.2615 -6.544941      2.464546  
1 1 1 15 18 7  o 83.550  1.1862 69.867  1.4599  69.752  1.5944  70.463  3.6328  83.459  0.9552 83.640  2.1717 -0.1803970     2.372460  
1 1 1 15 18 8  o 13.132  2.3448 2.2798  0.5959  2.7055  0.6472  -0.0902 1.5271  16.398  1.9734 9.8665  4.2541 6.531865       4.689506  
1 1 1 15 18 9  o 25.808  1.7694 6.6254  0.6694  6.5775  0.7294  6.8810  1.6852  25.604  1.4243 26.011  3.2395 -0.4064007     3.538801  
1 1 1 15 18 10 o 11.355  2.4984 1.1428  0.5771  0.8952  0.6760  1.8082  1.1081  9.5334  3.0997 13.177  3.9193 -3.643389      4.996890  
1 1 1 15 18 11 o 8.7726  2.5306 0.3067  0.6879  0.2367  0.8826  0.4150  1.0981  8.1828  3.3616 9.3625  3.7837 -1.179787      5.061292  
1 1 1 15 18 12 o 32.247  1.4341 10.485  0.9244  10.033  1.3009  10.945  1.3139  31.541  2.0621 32.953  1.9936 -1.412096      2.868252  
1 1 1 15 18 13 o 7.4352  2.2913 -0.2715 0.6023  -0.5265 0.7275  0.2844  1.0740  5.8838  2.7000 8.9865  3.7027 -3.102674      4.582588  
1 1 1 15 18 14 o 50.082  0.9524 25.198  0.8833  25.230  1.0648  25.128  1.5816  50.169  1.0612 49.995  1.5817 0.1742477      1.904704  
1 1 1 15 18 15 o 31.087  1.2335 9.7994  0.7072  9.9030  0.8520  9.5697  1.2682  31.398  1.3567 30.775  2.0604 0.6230984      2.466961  
1 1 1 15 18 16 o 22.772  2.0117 5.2569  0.7777  5.2119  0.8890  5.4037  1.6057  22.704  1.9577 22.840  3.5151 -0.1366711     4.023484  
1 1 1 15 18 17 o 13.767  2.3406 2.0466  0.6347  2.1274  0.8538  1.9468  0.9488  14.099  3.1115 13.435  3.4974 0.6633873      4.681154  
1 1 1 15 18 18 o 22.766  1.2013 5.1729  0.3663  5.1501  0.3921  5.3284  1.0252  22.662  0.8652 22.870  2.2414 -0.2074337     2.402597  
1 1 1 15 18 19 o 7.4837  2.0252 0.3291  0.3704  0.2188  0.4231  0.6910  0.7663  6.0391  2.3819 8.9283  3.2759 -2.889174      4.050308  
1 1 1 15 18 20 o 30.784  0.8796 9.7417  0.4848  10.004  0.5746  9.0933  0.9033  31.569  0.9101 29.998  1.5055 1.570616       1.759260  
1 1 1 15 18 21 o 6.8048  1.8245 0.2291  0.4059  0.7065  0.4849  -0.8885 0.7420  8.2780  2.6190 5.3316  2.5410 2.946401       3.649072  
1 1 1 15 18 22 o 16.023  1.6466 2.9631  0.4405  3.3270  0.5283  2.1328  0.7981  18.103  1.4592 13.942  2.9524 4.160851       3.293298  
1 1 1 15 18 23 o 30.275  0.9305 9.4409  0.5208  9.6989  0.6317  8.8933  0.9201  31.014  1.0184 29.535  1.5577 1.478878       1.861011  
1 1 1 15 18 24 o 21.824  1.1911 4.7588  0.4908  4.5218  0.5958  5.2592  0.8656  21.079  1.4132 22.568  1.9178 -1.489326      2.382256  
1 1 1 15 18 25 o 12.562  1.9709 1.7503  0.4627  1.7535  0.5694  1.7442  0.7936  12.742  2.3204 12.383  3.1865 0.3588533      3.941849  
1 1 1 15 18 26 o 8.7133  2.1728 0.7851  0.4590  0.8262  0.5645  0.7050  0.7887  8.7317  2.8323 8.6949  3.2958 0.3677750E-01  4.345603  
1 1 1 15 18 27 o 13.947  2.2405 2.5029  0.6708  3.5517  0.8782  1.0342  1.0393  18.075  2.4294 9.8187  3.7653 8.256364       4.481015  
1 1 1 15 18 28 o 8.4607  2.3671 0.1993  0.6719  -0.7712 0.8891  1.4912  1.0259  5.9308  2.8052 10.990  3.8135 -5.059631      4.734115  
1 1 1 15 18 29 o 21.443  1.3178 4.8769  0.5378  4.8286  0.6658  4.9678  0.9123  21.494  1.5489 21.392  2.1324 0.1020966      2.635556  
1 1 1 15 18 30 o 7.2126  2.1178 0.3589  0.4898  0.3430  0.6166  0.3862  0.8062  6.8861  2.8162 7.5390  3.1638 -0.6529026     4.235600  
1 1 1 15 18 31 o 7.3147  2.2159 0.3708  0.5661  0.4861  0.6876  0.1284  0.9971  7.3208  2.9805 7.3086  3.2798 0.1227474E-01  4.431743  
1 1 1 15 18 32 o 14.343  2.2319 2.6461  0.5872  2.6914  0.7001  2.5385  1.0785  15.421  2.2700 13.266  3.8434 2.154172       4.463727  
1 1 1 15 18 33 o 7.9023  2.2222 0.7110  0.5025  0.6092  0.6170  0.9116  0.8662  7.3646  2.8843 8.4401  3.3813 -1.075487      4.444377  
1 1 1 15 18 34 o 9.0380  2.2640 0.9376  0.5135  0.4180  0.6247  2.0194  0.9015  6.6739  2.7921 11.402  3.5647 -4.728307      4.527979  
1 1 1 15 19 0  o 35.165  1.8762 12.504  1.3116  12.504  1.3116  12.504  1.3116  35.165  1.8762 35.165  1.8762 0.000000       0.000000  
1 1 1 15 19 1  o 14.874  2.0647 3.1273  0.3922  3.4041  0.4190  1.1694  1.1143  18.432  1.1367 11.316  3.9698 7.116302       4.129358  
1 1 1 15 19 2  o 97.116  0.9180 95.969  1.6031  97.855  1.9007  91.319  2.9838  98.851  0.9614 95.380  1.5642 3.470657       1.836003  
1 1 1 15 19 3  o 23.610  1.4028 5.8152  0.4764  5.9114  0.5200  5.3124  1.1892  24.292  1.0703 22.929  2.5933 1.362728       2.805512  
1 1 1 15 19 4  o 44.814  0.9296 19.775  0.6617  19.547  0.7361  20.738  1.5106  44.188  0.8330 45.440  1.6622 -1.252445      1.859239  
1 1 1 15 19 5  o 53.768  0.8879 29.401  0.8117  29.788  0.9324  28.189  1.6498  54.546  0.8547 52.991  1.5567 1.555222       1.775838  
1 1 1 15 19 6  o 36.259  1.0385 12.455  0.6319  11.884  0.7119  14.575  1.3720  34.443  1.0335 38.075  1.8017 -3.632278      2.077047  
1 1 1 15 19 7  o 31.946  1.1625 9.6774  0.6382  9.1732  0.7258  11.395  1.3400  30.250  1.1997 33.643  1.9915 -3.392685      2.324939  
1 1 1 15 19 8  o 68.748  0.8918 48.121  1.1057  49.114  1.3140  45.712  2.0468  70.026  0.9382 67.470  1.5168 2.555847       1.783541  
1 1 1 15 19 9  o 35.627  1.1172 12.631  0.7015  12.495  0.8156  13.016  1.3753  35.303  1.1551 35.951  1.9127 -0.6475487     2.234422  
1 1 1 15 19 10 o 63.234  0.9071 40.390  1.0355  40.758  1.2276  39.483  1.9282  63.782  0.9623 62.686  1.5380 1.096066       1.814242  
1 1 1 15 19 11 o 32.836  1.4387 10.855  0.9435  11.208  1.3777  10.544  1.2949  33.332  2.0666 32.339  2.0021 0.9934464      2.877351  
1 1 1 15 19 12 o 71.997  1.0883 52.079  1.5666  52.823  2.2467  51.375  2.1857  72.495  1.5496 71.499  1.5285 0.9959412      2.176547  
1 1 1 15 19 13 o 57.213  0.9334 32.564  0.9706  32.145  1.1497  33.603  1.8109  56.627  1.0152 57.799  1.5665 -1.172047      1.866726  
1 1 1 15 19 14 o 24.984  1.4221 6.0796  0.6593  5.7194  0.7858  6.9361  1.2116  23.825  1.6491 26.143  2.3173 -2.317053      2.844237  
1 1 1 15 19 15 o 20.067  1.8885 4.5353  0.6456  5.1147  0.7837  3.3117  1.1389  22.509  1.7408 17.625  3.3519 4.883993       3.777050  
1 1 1 15 19 16 f 20.989  1.6339 4.4544  0.6398  4.3947  0.7740  4.5831  1.1369  20.838  1.8572 21.141  2.6887 -0.3034916     3.267769  
1 1 1 15 19 17 o 24.506  1.4620 6.4023  0.6577  6.9681  0.8086  5.2962  1.1307  26.275  1.5388 22.738  2.4862 3.536592       2.923916  
1 1 1 15 19 18 o 16.275  2.2270 2.3359  0.3131  2.2869  0.3201  3.4188  1.5050  15.086  1.0610 17.464  4.3258 -2.378268      4.454008  
1 1 1 15 19 19 o 20.814  1.9188 4.4526  0.4026  4.4374  0.4185  4.6412  1.4722  21.015  0.9958 20.612  3.7062 0.4032307      3.837638  
1 1 1 15 19 20 o 11.849  2.2541 1.7228  0.4252  1.8416  0.4474  0.6137  1.3669  13.462  1.6617 10.236  4.1907 3.225592       4.508104  
1 1 1 15 19 21 o 5.6129  1.7926 -0.4197 0.4017  -0.6720 0.4851  0.1308  0.7167  4.1776  2.0061 7.0482  2.9715 -2.870615      3.585294  
1 1 1 15 19 22 o 19.150  1.2910 3.6896  0.4643  3.5489  0.5622  3.9917  0.8236  18.668  1.5056 19.633  2.0975 -0.9647388     2.581921  
1 1 1 15 19 23 o 13.580  1.8402 2.0015  0.4620  2.0308  0.5679  1.9441  0.7945  13.996  2.0287 13.165  3.0708 0.8305912      3.680423  
1 1 1 15 19 24 o 25.650  1.0692 6.9637  0.5069  7.4269  0.6224  6.0511  0.8736  27.080  1.1491 24.220  1.8033 2.859320       2.138361  
1 1 1 15 19 25 o 32.039  0.9688 10.780  0.5964  11.813  0.7693  9.2232  0.9441  34.126  1.1272 29.952  1.5760 4.173971       1.937612  
1 1 1 15 19 26 f 6.8666  2.0459 0.1876  0.4611  0.0909  0.5743  0.3631  0.7738  6.1508  2.6291 7.5824  3.1355 -1.431539      4.091871  
1 1 1 15 19 27 o 19.286  1.9298 4.2814  0.6961  4.7154  0.9080  3.6630  1.0839  20.955  2.1666 17.616  3.1941 3.339628       3.859532  
1 1 1 15 19 28 o 18.573  1.7440 3.8389  0.6469  3.7312  0.9292  3.9403  0.9012  18.260  2.5444 18.886  2.3860 -0.6261635     3.488061  
1 1 1 15 19 29 o 7.2186  2.0219 0.3493  0.4898  0.8360  0.6151  -0.4939 0.8097  8.5363  2.9538 5.9008  2.7617 2.635484       4.043754  
1 1 1 15 19 30 o 8.7507  2.3734 0.7354  0.5325  0.4571  0.6239  1.4827  1.0223  7.1247  2.8633 10.377  3.7859 -3.251942      4.746759  
1 1 1 15 19 31 o 6.3605  2.0714 -0.3144 0.5527  -0.6139 0.6634  0.3655  0.9995  5.0043  2.3892 7.7168  3.3844 -2.712556      4.142748  
1 1 1 15 19 32 o 15.261  1.8519 2.7678  0.5208  2.6331  0.6382  3.0360  0.9008  15.241  2.0937 15.281  3.0553 -0.3979683E-01 3.703849  
1 1 1 15 19 33 o 9.3825  1.9657 1.2477  0.5043  1.9174  0.6256  0.0054  0.8520  12.344  2.6141 6.4215  2.9364 5.922125       3.931366  
1 1 1 15 20 0  o 38.694  1.8112 15.113  1.3951  15.113  1.3951  15.113  1.3951  38.694  1.8112 38.694  1.8112 0.000000       0.000000  
1 1 1 15 20 1  o 42.160  0.9563 17.444  0.6336  17.211  0.7022  18.464  1.4699  41.460  0.8469 42.859  1.7148 -1.398537      1.912503  
1 1 1 15 20 2  o 11.865  2.1170 1.5850  0.3896  1.6675  0.4172  1.0229  1.0889  12.883  1.6190 10.847  3.9122 2.035658       4.233997  
1 1 1 15 20 3  o 41.772  0.9513 17.042  0.6028  16.801  0.6611  18.226  1.4673  40.965  0.8069 42.578  1.7230 -1.613201      1.902615  
1 1 1 15 20 4  o 20.571  1.5332 4.0154  0.4922  3.8737  0.5418  4.6848  1.1775  19.647  1.3789 21.496  2.7389 -1.848663      3.066433  
1 1 1 15 20 5  o 42.903  0.9743 17.859  0.6680  17.469  0.7428  19.508  1.5272  41.764  0.8893 44.042  1.7338 -2.277672      1.948544  
1 1 1 15 20 6  o 21.939  1.5190 5.0594  0.5460  5.2240  0.6213  4.5015  1.1441  22.814  1.3616 21.064  2.7157 1.750488       3.037949  
1 1 1 15 20 7  o 23.932  1.4041 5.4109  0.5711  5.1137  0.6459  6.4755  1.2224  22.567  1.4312 25.298  2.4161 -2.731056      2.808166  
1 1 1 15 20 8  o 8.1367  2.3548 0.2605  0.5394  0.2223  0.6209  0.3780  1.0885  7.0389  2.8450 9.2344  3.7532 -2.195511      4.709637  
1 1 1 15 20 9  o 33.205  1.1535 11.244  0.6709  11.419  0.7827  10.759  1.3029  33.745  1.1597 32.666  1.9942 1.078526       2.306901  
1 1 1 15 20 10 o 7.8636  2.2467 -0.6451 0.5669  -1.3286 0.6639  1.1941  1.0891  4.4459  2.1827 11.281  3.9277 -6.835420      4.493466  
1 1 1 15 20 11 o 19.947  3.0065 4.0669  1.1994  4.0669  1.1994  ?       ?       19.947  3.0065 ?       ?      ?              ?         
1 1 1 15 20 12 o 71.603  0.9776 51.989  1.3642  53.655  1.7590  49.473  2.1611  73.102  1.2031 70.105  1.5413 2.997032       1.955255  
1 1 1 15 20 13 o 23.528  1.4863 5.3720  0.6509  4.9929  0.7762  6.2695  1.1944  22.240  1.7451 24.817  2.4065 -2.576702      2.972669  
1 1 1 15 20 14 o 13.733  2.3260 1.7753  0.6019  1.2847  0.7196  2.9186  1.0984  11.000  3.1242 16.466  3.4466 -5.465806      4.651906  
1 1 1 15 20 15 o 43.566  1.0064 18.905  0.8111  18.552  0.9724  19.710  1.4703  42.968  1.1315 44.163  1.6646 -1.195522      2.012809  
1 1 1 15 20 16 o 37.664  1.0791 14.349  0.7526  14.390  0.9079  14.258  1.3455  37.820  1.2003 37.507  1.7936 0.3133163      2.158150  
1 1 1 15 20 17 o 30.147  1.2188 9.0845  0.6913  8.8457  0.8400  9.5854  1.2166  29.607  1.4187 30.688  1.9822 -1.081072      2.437597  
1 1 1 15 20 18 o 9.3035  2.1396 0.4459  0.2683  0.3524  0.2779  1.7358  1.0321  6.0094  1.9874 12.598  3.7896 -6.588142      4.279120  
1 1 1 15 20 19 o 31.795  1.0709 10.657  0.4502  10.800  0.4833  9.7229  1.2382  32.806  0.7366 30.784  2.0112 2.021484       2.141790  
1 1 1 15 20 20 o 12.848  2.0427 2.1755  0.3999  2.3635  0.4326  1.0710  1.0485  15.256  1.4177 10.440  3.8316 4.816571       4.085457  
1 1 1 15 20 21 o 14.881  2.2912 1.8712  0.4339  1.7190  0.4556  3.3559  1.4229  12.947  1.7596 16.815  4.2312 -3.868171      4.582482  
1 1 1 15 20 22 o 7.9253  2.3068 0.4379  0.4451  0.5236  0.4709  -0.2825 1.3652  7.3529  2.5805 8.4977  3.8245 -1.144840      4.613648  
1 1 1 15 20 23 o 26.056  1.2947 7.2028  0.5380  7.3412  0.6052  6.6811  1.1751  26.928  1.1237 25.184  2.3330 1.744402       2.589481  
1 1 1 15 20 24 o 25.565  1.3206 7.1402  0.5494  7.4295  0.6264  6.1763  1.1433  27.049  1.1579 24.081  2.3739 2.967255       2.641269  
1 1 1 15 20 25 o 17.407  1.8975 3.5936  0.5449  3.8560  0.6415  2.9137  1.0325  19.246  1.6666 15.568  3.4095 3.677876       3.795041  
1 1 1 15 20 26 o 11.478  2.1777 1.6954  0.5182  1.9430  0.5972  0.9411  1.0424  13.427  2.2239 9.5293  3.7449 3.897647       4.355422  
1 1 1 15 20 27 o 6.8259  2.0976 0.0816  0.5516  0.4385  0.6590  -0.7538 1.0080  7.3262  2.9433 6.3256  2.9895 1.000624       4.195280  
1 1 1 15 20 28 o 14.617  2.1393 2.5764  0.6139  2.1591  0.8901  2.9549  0.8477  13.083  3.3790 16.150  2.6246 -3.066574      4.278552  
1 1 1 15 20 29 o 17.152  1.9351 3.4272  0.5684  3.3826  0.6675  3.5448  1.0843  17.678  1.8879 16.626  3.3786 1.052521       3.870263  
1 1 1 15 20 30 o 7.6049  2.2896 0.4179  0.5638  0.2989  0.6703  0.7058  1.0425  6.7714  2.8652 8.4384  3.5721 -1.666987      4.579240  
1 1 1 15 20 31 o 8.9357  2.2838 0.9764  0.5061  0.7164  0.6247  1.4730  0.8634  7.7587  2.9356 10.113  3.4995 -2.354043      4.567693  
1 1 1 15 20 32 o 8.9583  2.2863 1.0754  0.4999  0.9882  0.6026  1.2682  0.8954  8.6369  2.9264 9.2797  3.5134 -0.6427689     4.572555  
1 1 1 15 21 0  o 4.4342  3.1493 -1.1862 1.0871  -1.1862 1.0871  -1.1862 1.0871  4.4342  3.1493 4.4342  3.1493 0.000000       0.000000  
1 1 1 15 21 1  o 10.257  2.1914 0.9510  0.3308  0.9385  0.3465  1.0793  1.1103  9.4891  1.8928 11.025  3.9531 -1.535996      4.382867  
1 1 1 15 21 2  o 62.064  0.9305 38.875  1.0488  39.184  1.2481  38.131  1.9350  62.533  0.9979 61.595  1.5707 0.9383202      1.860925  
1 1 1 15 21 3  o 64.747  0.8729 41.954  0.9336  41.877  1.0556  42.229  2.0008  64.669  0.8161 64.826  1.5432 -0.1573715     1.745765  
1 1 1 15 21 4  o 24.850  1.4068 6.7960  0.5244  7.1370  0.5838  5.3715  1.1933  26.682  1.0940 23.018  2.5922 3.664515       2.813599  
1 1 1 15 21 5  o 23.466  1.4031 5.4173  0.5243  5.3318  0.5833  5.7772  1.1964  23.052  1.2652 23.881  2.5049 -0.8283691     2.806282  
1 1 1 15 21 6  o 8.8224  2.3026 0.6701  0.5113  0.8672  0.5772  -0.0488 1.1022  9.2306  2.8456 8.4141  3.6208 0.8164091      4.605213  
1 1 1 15 21 7  o 25.211  1.4145 6.6684  0.5866  6.8794  0.6684  5.9606  1.2240  26.181  1.2764 24.242  2.5247 1.939306       2.828978  
1 1 1 15 21 8  o 61.233  0.9056 37.722  0.9761  37.808  1.1377  37.481  1.9003  61.424  0.9261 61.042  1.5566 0.3825989      1.811220  
1 1 1 15 21 9  o 14.890  2.1049 1.8447  0.5672  1.2451  0.6537  3.6709  1.1408  10.850  2.9396 18.929  3.0134 -8.079072      4.209755  
1 1 1 15 21 10 o 38.572  1.0611 15.119  0.7253  15.289  0.8507  14.667  1.3880  39.033  1.0897 38.111  1.8210 0.9215508      2.122138  
1 1 1 15 21 11 o 24.024  1.7314 5.8608  0.8288  6.6137  1.2092  5.1935  1.1383  25.489  2.3720 22.560  2.5228 2.928108       3.462783  
1 1 1 15 21 12 o 36.292  1.0852 13.043  0.7182  12.716  0.8505  13.855  1.3409  35.571  1.1955 37.012  1.8115 -1.440102      2.170405  
1 1 1 15 21 13 o 11.535  2.3793 1.1055  0.5724  0.5912  0.6802  2.3535  1.0596  8.3735  3.0850 14.696  3.6233 -6.322939      4.758699  
1 1 1 15 21 14 o 31.881  1.1771 10.139  0.6864  9.9348  0.8156  10.634  1.2707  31.410  1.2983 32.352  1.9638 -0.9425087     2.354141  
1 1 1 15 21 15 o 19.259  1.8767 4.2205  0.6149  4.7805  0.7478  3.0509  1.0807  21.721  1.7213 16.798  3.3355 4.923809       3.753464  
1 1 1 15 21 16 f 35.689  1.1039 13.358  0.7259  14.224  0.8879  11.613  1.2606  37.586  1.1811 33.791  1.8653 3.795158       2.207802  
1 1 1 15 21 17 f 10.394  2.4141 1.1536  0.5861  1.3757  0.7206  0.7196  1.0073  11.234  3.1054 9.5537  3.6970 1.679883       4.828156  
1 1 1 15 21 18 o 15.828  1.7872 2.6026  0.2642  2.5942  0.2729  2.7269  1.0545  16.065  0.8493 15.592  3.4721 0.4737978      3.574417  
1 1 1 15 21 19 o 35.941  0.9569 12.734  0.4701  12.599  0.5045  13.624  1.2952  35.424  0.7121 36.457  1.7764 -1.032669      1.913789  
1 1 1 15 21 20 o 27.713  1.2028 8.6466  0.4599  8.9990  0.5017  6.7931  1.1507  29.909  0.8387 25.517  2.2548 4.391632       2.405688  
1 1 1 15 21 21 o 10.662  1.7413 1.6806  0.4166  2.1810  0.4600  -0.6008 0.9821  14.601  1.5752 6.7233  3.1059 7.877455       3.482531  
1 1 1 15 21 22 o 15.862  1.8766 2.7345  0.4434  2.7370  0.4912  2.7234  1.0305  16.359  1.5012 15.365  3.4398 0.9938240      3.753136  
1 1 1 15 21 23 o 15.948  2.3203 2.6116  0.4911  2.5096  0.5227  3.3807  1.4353  15.579  1.6776 16.317  4.3267 -0.7385225     4.640513  
1 1 1 15 21 24 o 18.273  2.0166 2.6714  0.5123  2.3141  0.5423  5.6305  1.5608  14.843  1.8269 21.703  3.5957 -6.860396      4.033240  
1 1 1 15 21 25 o 25.160  1.3316 6.5541  0.5657  6.4421  0.6449  6.9280  1.1781  25.057  1.2869 25.263  2.3317 -0.2060642     2.663225  
1 1 1 15 21 26 o 11.662  2.4464 1.5897  0.5788  1.3136  0.6978  2.1985  1.0362  10.390  3.1142 12.934  3.7737 -2.544733      4.892735  
1 1 1 15 21 27 o 7.2544  2.2019 0.2332  0.5834  0.5020  0.7230  -0.2685 0.9877  7.6345  3.0765 6.8742  3.1509 0.7602959      4.403749  
1 1 1 15 21 28 o 12.528  2.8519 2.3508  0.8057  2.4651  0.9276  1.9995  1.6258  13.762  3.3884 11.294  4.5882 2.467212       5.703716  
1 1 1 15 21 29 o 9.5469  2.3489 1.1876  0.5466  1.1787  0.7160  1.2000  0.8464  9.5484  3.1900 9.5453  3.4485 0.3138542E-02  4.697709  
1 1 1 15 21 30 o 7.8134  1.9705 0.5677  0.4872  1.3599  0.6472  -0.4682 0.7401  10.175  2.9866 5.4513  2.5713 4.724176       3.940988  
1 1 1 15 21 31 o 10.070  1.9823 1.3965  0.5014  2.1600  0.6592  0.3484  0.7723  13.218  2.5856 6.9219  3.0053 6.296071       3.964523  
1 1 1 15 22 0  o 19.894  3.1489 4.2206  1.1778  4.2206  1.1778  4.2206  1.1778  19.894  3.1489 19.894  3.1489 0.000000       0.000000  
1 1 1 15 22 1  o 83.485  0.8901 70.490  1.2703  70.991  1.4606  68.935  2.5738  84.180  0.8675 82.789  1.5544 1.391151       1.780102  
1 1 1 15 22 2  o 33.149  1.1376 10.980  0.6421  10.909  0.7345  11.207  1.3222  32.980  1.1135 33.319  1.9841 -0.3387299     2.275252  
1 1 1 15 22 3  o 22.903  1.5091 5.2481  0.6008  5.1904  0.6936  5.4216  1.2023  22.716  1.5266 23.090  2.6036 -0.3734283     3.018115  
1 1 1 15 22 4  o 52.519  0.9152 27.555  0.7776  27.452  0.8721  27.955  1.7175  52.348  0.8330 52.691  1.6298 -0.3432693     1.830345  
1 1 1 15 22 5  o 46.362  1.0148 21.753  0.8688  21.978  1.0475  21.255  1.5552  46.801  1.1191 45.924  1.6932 0.8771973      2.029627  
1 1 1 15 22 6  o 20.279  1.5638 3.7972  0.5409  3.4934  0.6102  4.9119  1.1689  18.619  1.6387 21.939  2.6639 -3.320549      3.127625  
1 1 1 15 22 7  o 36.722  1.0436 13.074  0.6566  12.631  0.7486  14.555  1.3675  35.479  1.0549 37.964  1.8011 -2.484459      2.087271  
1 1 1 15 22 8  o 26.541  1.3168 7.4394  0.6090  7.8125  0.7158  6.4610  1.1591  27.877  1.2838 25.204  2.2994 2.672338       2.633505  
1 1 1 15 22 9  o 46.265  0.9545 21.441  0.7833  21.328  0.9152  21.750  1.5142  46.105  0.9926 46.426  1.6307 -0.3214455     1.909048  
1 1 1 15 22 10 o 8.2161  2.3257 0.4070  0.5490  0.5237  0.6479  0.1098  1.0337  8.0507  3.0021 8.3815  3.5529 -0.3308554     4.651476  
1 1 1 15 22 11 o 25.633  1.6269 6.7245  0.8318  6.3251  1.1942  7.1009  1.1593  24.868  2.4010 26.398  2.1959 -1.529085      3.253719  
1 1 1 15 22 12 o 38.005  1.0512 14.501  0.7235  14.397  0.8563  14.763  1.3528  37.840  1.1314 38.170  1.7721 -0.3294067     2.102467  
1 1 1 15 22 13 o 14.191  2.0978 1.7841  0.5693  1.0617  0.6798  3.4812  1.0419  10.054  3.0860 18.329  2.8423 -8.275184      4.195521  
1 1 1 15 22 14 f 6.7219  2.0869 -0.1537 0.5453  0.1955  0.6553  -0.9400 0.9835  7.0355  2.8945 6.4083  3.0071 0.6271772      4.173840  
1 1 1 15 22 15 o 9.6601  2.4188 0.8562  0.5604  0.7396  0.6864  1.0894  0.9705  8.8197  3.1134 10.501  3.7026 -1.680903      4.837631  
1 1 1 15 22 16 o 11.036  2.4245 1.3026  0.5668  1.2694  0.6889  1.3721  0.9971  10.769  3.0562 11.304  3.7646 -0.5353632     4.848995  
1 1 1 15 22 17 o 9.8272  2.2869 0.5952  0.5621  -0.0852 0.6845  2.0038  0.9848  6.3926  2.8023 13.262  3.6149 -6.869148      4.573812  
1 1 1 15 22 18 o 13.366  1.9035 2.0695  0.2581  2.0952  0.2675  1.7239  0.9807  14.424  0.9272 12.307  3.6924 2.117418       3.807042  
1 1 1 15 22 19 o 14.300  1.8548 1.8343  0.3508  1.7125  0.3726  2.7828  1.0399  12.967  1.4368 15.633  3.4201 -2.665452      3.709642  
1 1 1 15 22 20 o 23.818  1.3163 5.9599  0.4327  6.0013  0.4677  5.7138  1.1398  24.391  0.9587 23.245  2.4518 1.145746       2.632541  
1 1 1 15 22 21 o 21.924  1.3683 5.0547  0.4445  5.0861  0.4881  4.9019  1.0764  22.412  1.0888 21.436  2.5107 0.9757214      2.736628  
1 1 1 15 22 22 o 24.294  1.2776 5.8918  0.4776  5.7463  0.5258  6.5796  1.1429  23.783  1.1053 24.806  2.3037 -1.023296      2.555126  
1 1 1 15 22 23 o 18.021  1.7856 3.8311  0.4787  4.0083  0.5394  3.1745  1.0384  19.736  1.3666 16.306  3.2994 3.430307       3.571183  
1 1 1 15 22 24 o 32.713  1.1353 11.055  0.5872  11.004  0.6547  11.268  1.3273  32.915  0.9945 32.511  2.0413 0.4040031      2.270690  
1 1 1 15 22 25 o 7.4268  2.2388 0.3773  0.5076  0.5462  0.5445  -0.7442 1.4035  7.3724  2.7517 7.4811  3.5323 -0.1087189     4.477564  
1 1 1 15 22 26 o 13.119  2.0855 2.0745  0.5554  1.4125  0.7837  2.7425  0.7871  10.613  3.3247 15.625  2.5188 -5.011730      4.171090  
1 1 1 15 22 27 o 9.8841  2.3469 1.2636  0.5475  1.2884  0.7478  1.2349  0.8038  9.9992  3.2601 9.7689  3.3770 0.2302971      4.693836  
1 1 1 15 22 28 o 12.354  3.0640 1.9810  0.8764  1.2179  1.0307  3.9728  1.6652  9.5755  3.7325 15.132  4.8601 -5.556094      6.127960  
1 1 1 15 22 29 o 6.8101  2.0651 0.3173  0.5047  0.4083  0.6854  0.2095  0.7459  6.9638  2.9195 6.6564  2.9215 0.3073463      4.130196  
1 1 1 15 22 30 o 24.115  1.2397 6.4233  0.5939  6.8370  0.8156  5.9564  0.8665  25.100  1.6247 23.131  1.8730 1.968988       2.479404  
1 1 1 15 23 0  o 10.821  1.4379 1.2356  0.3026  1.2356  0.3026  1.2356  0.3026  10.821  1.4379 10.821  1.4379 0.000000       0.000000  
1 1 1 15 23 1  o 19.278  1.5634 3.6093  0.3956  3.5571  0.4212  4.0006  1.1523  18.822  1.1188 19.734  2.9197 -0.9111042     3.126728  
1 1 1 15 23 2  o 28.641  1.1671 7.7112  0.4824  7.4770  0.5210  9.1190  1.2773  27.304  0.9541 29.978  2.1304 -2.674032      2.334292  
1 1 1 15 23 3  o 30.597  1.1437 9.4316  0.5355  9.4256  0.5909  9.4592  1.2670  30.654  0.9638 30.539  2.0743 0.1146545      2.287315  
1 1 1 15 23 4  f 39.172  0.9913 15.605  0.6280  15.718  0.7063  15.176  1.3722  39.593  0.8919 38.751  1.7706 0.8413582      1.982532  
1 1 1 15 23 5  f 17.749  1.7919 3.1865  0.5038  3.1286  0.5661  3.4066  1.1047  17.609  1.6074 17.890  3.2032 -0.2815990     3.583877  
1 1 1 15 23 6  o 10.512  2.3041 1.1904  0.5039  1.3237  0.5730  0.7352  1.0587  11.151  2.6122 9.8730  3.7964 1.278004       4.608283  
1 1 1 15 23 7  o 21.987  1.4674 4.9510  0.5546  4.9882  0.6400  4.8388  1.1116  22.247  1.4384 21.728  2.5581 0.5187836      2.934741  
1 1 1 15 23 8  o 19.672  1.6235 4.0629  0.5567  4.1905  0.6513  3.7166  1.0726  20.367  1.5989 18.977  2.8261 1.389574       3.246986  
1 1 1 15 23 9  o 44.826  0.9644 20.147  0.7634  20.030  0.8897  20.473  1.4863  44.662  0.9960 44.989  1.6518 -0.3278313     1.928856  
1 1 1 15 23 10 o 12.771  2.7080 1.7683  0.7461  1.7323  1.0775  1.8014  1.0340  12.668  3.8846 12.873  3.7741 -0.2048273     5.416092  
1 1 1 15 23 11 o 9.7015  2.5989 0.7061  0.7081  1.1464  1.0331  0.3160  0.9725  10.847  3.8207 8.5565  3.5241 2.290084       5.197809  
1 1 1 15 23 12 o 32.652  1.1044 10.603  0.6622  10.321  0.7880  11.279  1.2214  32.004  1.2311 33.300  1.8340 -1.296692      2.208836  
1 1 1 15 23 13 o 35.842  1.0664 12.487  0.7006  11.752  0.8270  14.353  1.3183  34.136  1.2113 37.548  1.7555 -3.412800      2.132818  
1 1 1 15 23 14 o 36.514  1.0674 13.640  0.7177  13.802  0.8642  13.280  1.2881  36.978  1.1685 36.050  1.7866 0.9284248      2.134795  
1 1 1 15 23 15 o 15.918  2.0424 2.9323  0.5808  3.3042  0.7145  2.2077  0.9972  17.904  1.9952 13.931  3.5644 3.973182       4.084833  
1 1 1 15 23 16 o 7.3464  2.2164 0.1288  0.5558  0.2093  0.6863  -0.0247 0.9474  7.1034  2.9461 7.5894  3.3121 -0.4860320     4.432748  
1 1 1 15 23 17 o 10.783  2.3744 1.3154  0.5641  1.4619  0.6951  1.0327  0.9654  11.439  3.0007 10.126  3.6805 1.313032       4.748725  
1 1 1 15 23 18 o 12.512  1.1361 1.5844  0.2843  1.5844  0.2843  ?       ?       12.512  1.1361 ?       ?      ?              ?         
1 1 1 15 23 19 o 19.998  1.3876 3.8453  0.3729  3.7417  0.3979  4.5936  1.0690  19.241  1.0340 20.755  2.5754 -1.513874      2.775275  
1 1 1 15 23 20 o 18.705  1.6789 3.9552  0.4125  4.0411  0.4476  3.4697  1.0641  19.958  1.1213 17.452  3.1651 2.505419       3.357809  
1 1 1 15 23 21 o 25.648  1.2883 7.4549  0.4835  7.7787  0.5353  6.0198  1.1270  27.706  0.9661 23.591  2.3887 4.115221       2.576624  
1 1 1 15 23 22 f 13.938  2.0496 2.5995  0.4504  2.8407  0.5020  1.6023  1.0206  16.557  1.5158 11.319  3.8087 5.238725       4.099236  
1 1 1 15 23 23 o 20.644  1.0422 4.4180  0.4194  4.4326  0.5376  4.3954  0.6705  20.769  1.2942 20.519  1.6339 0.2500610      2.084347  
1 1 1 15 23 24 o 13.532  1.7317 2.1322  0.4449  2.4996  0.5951  1.6667  0.6698  15.260  1.9498 11.805  2.8624 3.454771       3.463414  
1 1 1 15 23 25 o 5.9058  1.8895 -0.1518 0.4657  -0.1853 0.5946  -0.0986 0.7489  5.4983  2.4959 6.3133  2.8374 -0.8149762     3.778974  
1 1 1 15 23 26 o 10.468  2.4305 1.4759  0.5947  1.2815  0.8887  1.6335  0.8004  9.8260  3.5352 11.109  3.3363 -1.283424      4.860933  
1 1 1 15 23 27 o 8.1616  2.2349 0.7539  0.5150  0.7717  0.6669  0.7278  0.8103  8.1452  3.0443 8.1780  3.2729 -0.3279400E-01 4.469847  
1 1 1 15 23 28 o 9.8111  2.6188 1.4525  0.7011  1.5959  0.7847  0.8855  1.5605  10.696  3.3222 8.9259  4.0491 1.770380       5.237541  
1 1 1 15 23 29 o 20.549  1.3713 4.6967  0.5595  4.4003  0.7403  5.0916  0.8545  19.888  1.8611 21.210  2.0145 -1.322107      2.742648  
1 1 1 15 24 0  o 33.336  0.7121 11.139  0.4743  11.139  0.4743  11.139  0.4743  33.336  0.7121 33.336  0.7121 0.000000       0.000000  
1 1 1 15 24 1  o 7.1210  2.0093 0.3428  0.3855  0.5087  0.4169  -0.6353 1.0121  7.2542  2.4341 6.9878  3.1974 0.2664704      4.018508  
1 1 1 15 24 2  o 11.647  2.1847 1.4286  0.4313  1.4598  0.4711  1.2663  1.0734  11.989  1.9646 11.306  3.9029 0.6831322      4.369495  
1 1 1 15 24 3  o 8.8237  2.0938 0.8174  0.4500  1.0845  0.4998  -0.3274 1.0347  10.089  2.4890 7.5585  3.3677 2.530288       4.187649  
1 1 1 15 24 4  o 10.859  2.1883 1.3522  0.4708  1.5220  0.5304  0.7214  1.0221  12.018  2.2891 9.7012  3.7302 2.316512       4.376581  
1 1 1 15 24 5  o 9.9509  2.0507 1.1741  0.4797  1.5734  0.5455  -0.1863 1.0069  12.214  2.3172 7.6880  3.3842 4.525752       4.101463  
1 1 1 15 24 6  o 7.9224  2.2551 0.3351  0.4822  0.2964  0.5531  0.4577  0.9849  6.9086  2.7238 8.9361  3.5949 -2.027564      4.510255  
1 1 1 15 24 7  o 31.458  1.1333 9.8300  0.6136  9.6589  0.7039  10.372  1.2525  30.988  1.1358 31.928  1.9614 -0.9396229     2.266507  
1 1 1 15 24 8  o 30.764  1.1622 9.7315  0.6261  9.8961  0.7308  9.2778  1.2136  31.357  1.1653 30.171  2.0112 1.186131       2.324410  
1 1 1 15 24 9  o 24.981  1.3153 6.2955  0.5897  6.2257  0.6935  6.4779  1.1207  24.828  1.3966 25.135  2.2293 -0.3066521     2.630639  
1 1 1 15 24 10 o 18.260  2.0288 3.4894  0.7406  3.5159  1.0658  3.4646  1.0298  18.316  2.9094 18.204  2.8284 0.1113548      4.057644  
1 1 1 15 24 11 o 8.3101  2.1988 -0.1281 0.5352  -0.8185 0.6381  1.5104  0.9830  4.8694  2.3291 11.751  3.7302 -6.881276      4.397628  
1 1 1 15 24 12 o 22.647  1.4266 5.2649  0.5969  5.2389  0.7183  5.3228  1.0735  22.682  1.5833 22.612  2.3737 0.7092285E-01  2.853267  
1 1 1 15 24 13 o 14.373  2.1432 2.4745  0.5677  2.8617  0.6888  1.6546  1.0023  16.639  2.0699 12.106  3.7536 4.532428       4.286491  
1 1 1 15 24 14 o 6.4271  2.0655 -0.3530 0.5395  -0.4224 0.6522  -0.2026 0.9600  5.5470  2.5501 7.3072  3.2501 -1.760159      4.131093  
1 1 1 15 24 15 o 30.381  1.1856 9.6996  0.6634  10.134  0.8070  8.7933  1.1650  31.611  1.2765 29.150  1.9983 2.460503       2.371239  
1 1 1 15 24 16 o 21.776  1.5327 4.7691  0.6209  4.4765  0.7423  5.4507  1.1330  20.853  1.7798 22.699  2.4957 -1.846272      3.065301  
1 1 1 15 24 17 o 17.902  1.8645 3.4717  0.6099  3.4993  0.7491  3.4173  1.0506  18.334  2.0428 17.469  3.1196 0.8650112      3.728903  
1 1 1 15 24 18 f 19.716  1.4696 4.2277  0.3220  4.2640  0.3378  3.8667  1.0644  20.574  0.8209 18.858  2.8222 1.715334       2.939142  
1 1 1 15 24 19 o 9.6913  1.8977 1.2057  0.3579  1.3594  0.3852  0.2386  0.9664  11.446  1.6828 7.9363  3.4020 3.510059       3.795423  
1 1 1 15 24 20 o 7.3349  2.0058 0.5040  0.3851  0.6416  0.4194  -0.2362 0.9728  7.6550  2.4371 7.0148  3.1865 0.6401944      4.011641  
1 1 1 15 24 21 o 9.8913  1.7741 1.0386  0.3541  0.6968  0.4515  1.5851  0.5709  7.9381  2.5288 11.845  2.4888 -3.906501      3.548106  
1 1 1 15 24 22 o 7.3341  1.9699 0.5039  0.4088  0.6886  0.5482  0.2726  0.6136  7.9455  2.7847 6.7227  2.7868 1.222840       3.939702  
1 1 1 15 24 23 o 25.932  0.9581 6.9687  0.4938  7.0202  0.6642  6.9051  0.7383  26.091  1.2729 25.773  1.4323 0.3186607      1.916230  
1 1 1 15 24 24 o 12.521  1.9355 1.9599  0.4735  2.3471  0.6062  1.3540  0.7583  14.684  2.0640 10.358  3.2749 4.326573       3.871006  
1 1 1 15 24 25 o 6.1517  1.9549 -0.3287 0.5315  -1.0109 0.7178  0.4996  0.7909  4.7492  2.3165 7.5543  3.1497 -2.805112      3.909832  
1 1 1 15 24 26 o 6.8617  2.0011 -0.0393 0.5489  -1.3693 0.8341  0.9772  0.7291  4.8797  2.4033 8.8436  3.2002 -3.963903      4.002131  
1 1 1 15 24 27 o 10.303  2.1447 1.4543  0.4859  1.6796  0.6331  1.1313  0.7580  11.494  2.7803 9.1115  3.2662 2.383001       4.289350  
1 1 1 15 24 28 o 14.397  2.9924 3.1116  0.7982  2.7471  0.8912  4.5901  1.7947  14.173  3.2169 14.622  5.0468 -0.4496546     5.984819  
1 1 1 15 25 0  o 10.957  1.9672 1.3109  0.3921  1.3109  0.3921  1.3109  0.3921  10.957  1.9672 10.957  1.9672 0.000000       0.000000  
1 1 1 15 25 1  o 8.6379  1.5444 0.8249  0.2617  0.6289  0.4505  0.9246  0.3215  7.8794  2.5276 9.3964  1.7753 -1.516951      3.088730  
1 1 1 15 25 2  o 37.156  1.0291 14.625  0.5931  15.057  0.6623  12.874  1.3322  38.735  0.8549 35.577  1.8723 3.157658       2.058235  
1 1 1 15 25 3  o 19.663  1.4811 3.2287  0.4774  2.7777  0.5258  5.3433  1.1386  16.563  1.5874 22.763  2.5010 -6.200439      2.962224  
1 1 1 15 25 4  o 29.902  1.1803 9.4425  0.5729  9.7341  0.6496  8.4227  1.2150  31.112  1.0440 28.692  2.1172 2.420237       2.360645  
1 1 1 15 25 5  o 15.936  1.9967 2.9355  0.5040  3.1386  0.5755  2.2669  1.0441  17.589  1.6359 14.283  3.6430 3.306153       3.993441  
1 1 1 15 25 6  o 9.9368  2.3602 0.9563  0.5005  0.9077  0.5766  1.1045  1.0077  9.2722  2.8413 10.601  3.7695 -1.329188      4.720392  
1 1 1 15 25 7  o 29.226  1.1523 8.1088  0.5888  7.5553  0.6738  9.8983  1.2114  27.357  1.2315 31.094  1.9479 -3.737101      2.304559  
1 1 1 15 25 8  o 15.399  2.0227 2.5660  0.5334  2.5896  0.6208  2.4994  1.0422  15.886  1.9539 14.912  3.5424 0.9746094      4.045500  
1 1 1 15 25 9  o 21.306  1.6083 4.7910  0.6545  5.0070  0.8252  4.4247  1.0748  22.092  1.8675 20.520  2.6190 1.572710       3.216666  
1 1 1 15 25 10 o 13.041  2.6338 1.9485  0.7221  1.8255  1.0555  2.0568  0.9900  12.653  3.8377 13.429  3.6082 -0.7761965     5.267573  
1 1 1 15 25 11 o 8.8596  2.3589 0.6646  0.5310  0.5949  0.6331  0.8298  0.9753  8.0947  2.9767 9.6246  3.6601 -1.529866      4.717726  
1 1 1 15 25 12 o 7.3294  2.1781 -0.3218 0.5291  -0.8195 0.6259  0.9230  0.9900  4.7745  2.2893 9.8844  3.7061 -5.109918      4.356148  
1 1 1 15 25 13 o 14.501  2.1837 2.4023  0.5762  2.5316  0.6886  2.1004  1.0523  15.574  2.2107 13.428  3.7667 2.146214       4.367479  
1 1 1 15 25 14 o 19.397  1.6184 3.7285  0.5868  3.3667  0.7003  4.5817  1.0753  18.032  1.9417 20.761  2.5898 -2.728741      3.236873  
1 1 1 15 25 15 o 12.718  2.3395 1.8540  0.5726  1.8730  0.6886  1.8113  1.0308  13.002  2.7346 12.434  3.7967 0.5679445      4.679007  
1 1 1 15 25 16 o 16.855  1.8258 2.8726  0.5852  2.5164  0.7086  3.6371  1.0380  15.425  2.2968 18.284  2.8387 -2.858908      3.651508  
1 1 1 15 25 17 o 14.061  2.1779 2.4816  0.5891  2.9745  0.7282  1.5481  1.0021  16.743  2.1747 11.379  3.7740 5.364663       4.355747  
1 1 1 15 25 18 o 5.4955  1.8357 -0.2800 0.3128  -0.3088 0.3315  -0.0454 0.9459  3.7342  1.7511 7.2568  3.2270 -3.522604      3.671490  
1 1 1 15 25 19 o 17.697  0.9419 3.1313  0.3233  2.8802  0.4040  3.5787  0.5394  16.781  1.2037 18.613  1.4489 -1.831549      1.883702  
1 1 1 15 25 20 o 6.0576  1.8012 0.1509  0.3682  0.1391  0.4904  0.1661  0.5574  5.8739  2.4665 6.2413  2.6255 -0.3674126     3.602324  
1 1 1 15 25 21 o 11.346  1.7685 1.5368  0.3979  1.8784  0.5246  1.0744  0.6104  13.213  1.9851 9.4782  2.9274 3.734901       3.536952  
1 1 1 15 25 22 o 21.272  1.1682 4.8176  0.4777  4.9779  0.6054  4.5530  0.7777  21.908  1.3816 20.637  1.8842 1.271198       2.336491  
1 1 1 15 25 23 o 6.5343  1.9730 0.1797  0.4692  0.4240  0.6080  -0.1798 0.7377  7.0155  2.8237 6.0530  2.7563 0.9625688      3.945915  
1 1 1 15 25 24 o 6.2546  1.9491 0.0662  0.4816  0.2630  0.6226  -0.2272 0.7601  6.5261  2.7614 5.9831  2.7516 0.5429664      3.898255  
1 1 1 15 25 25 o 6.4812  2.0015 0.0998  0.5059  -0.2678 0.7240  0.4505  0.7071  5.7552  2.6618 7.2071  2.9899 -1.451878      4.003030  
1 1 1 15 25 26 o 6.8587  2.0520 0.3830  0.4848  0.4400  0.6455  0.3092  0.7344  6.9197  2.8628 6.7978  2.9407 0.1219287      4.104075  
1 1 1 15 25 27 o 18.302  1.7421 4.2186  0.5695  4.8263  0.7284  3.2629  0.9135  20.907  1.7420 15.696  3.0175 5.210450       3.484244  
1 1 1 15 26 0  o 43.433  0.7693 18.921  0.6678  18.921  0.6678  18.921  0.6678  43.433  0.7693 43.433  0.7693 0.000000       0.000000  
1 1 1 15 26 1  o 7.9651  1.7068 0.6648  0.2908  0.6736  0.4644  0.6590  0.3729  8.0562  2.5645 7.8740  2.2530 0.1822929      3.413573  
1 1 1 15 26 2  o 20.361  0.7466 4.0009  0.2793  4.6318  0.5243  3.7507  0.3301  21.407  1.2246 19.316  0.8545 2.090384       1.493220  
1 1 1 15 26 3  o 22.503  1.4390 5.5518  0.5037  5.7825  0.5658  4.6697  1.1064  23.924  1.1824 21.083  2.6240 2.841433       2.878067  
1 1 1 15 26 4  o 7.7419  2.1155 0.4653  0.4734  0.7402  0.5364  -0.5029 1.0066  8.4550  2.7611 7.0288  3.2058 1.426198       4.230937  
1 1 1 15 26 5  o 13.409  2.0662 2.4295  0.4986  2.8952  0.5703  0.9173  1.0277  16.829  1.6943 9.9885  3.7692 6.840912       4.132473  
1 1 1 15 26 6  o 8.7969  2.3333 0.4702  0.4960  0.2208  0.5678  1.2738  1.0193  6.6449  2.7074 10.949  3.8010 -4.303984      4.666639  
1 1 1 15 26 7  o 20.686  1.5270 4.4762  0.5425  4.5147  0.6267  4.3613  1.0834  21.061  1.4879 20.310  2.6671 0.7505798      3.054061  
1 1 1 15 26 8  o 11.283  2.2830 1.4560  0.5134  1.5534  0.5965  1.1775  1.0086  11.933  2.5729 10.632  3.7721 1.300196       4.565979  
1 1 1 15 26 9  o 10.729  2.3243 0.8415  0.7145  -0.7769 1.0001  2.5285  1.0211  6.5728  3.0737 14.885  3.4873 -8.311942      4.648573  
1 1 1 15 26 10 o 24.334  1.4205 5.8732  0.6720  5.0824  0.8386  7.2925  1.1234  22.192  1.8893 26.476  2.1216 -4.283705      2.840913  
1 1 1 15 26 11 o 6.5201  2.0660 -0.1848 0.5223  -0.1709 0.6308  -0.2151 0.9316  5.9089  2.6312 7.1313  3.1859 -1.222457      4.131979  
1 1 1 15 26 12 o 9.3668  2.3618 0.9112  0.5565  1.0890  0.6696  0.5137  1.0010  9.9227  3.0661 8.8110  3.5932 1.111706       4.723588  
1 1 1 15 26 13 o 21.137  1.5969 4.8481  0.6116  5.0904  0.7379  4.3163  1.0932  22.250  1.6582 20.024  2.7296 2.226088       3.193799  
1 1 1 15 26 14 o 21.882  1.5259 5.0610  0.6159  5.0951  0.7435  4.9866  1.0998  22.220  1.6730 21.544  2.5525 0.6759186      3.051862  
1 1 1 15 26 15 o 9.9959  2.4268 1.1418  0.5729  1.2284  0.6906  0.9506  1.0261  10.306  3.0999 9.6862  3.7348 0.6194277      4.853699  
1 1 1 15 26 16 o 9.6664  2.2118 1.0862  0.5813  1.7042  0.7122  -0.1461 1.0058  12.055  2.9696 7.2778  3.2787 4.777159       4.423616  
1 1 1 15 26 17 o 22.285  1.5222 5.0550  0.6357  4.5823  0.7613  6.1439  1.1554  20.867  1.8241 23.703  2.4373 -2.836395      3.044339  
1 1 1 15 26 18 o 16.575  1.0754 2.8928  0.3494  3.1335  0.4642  2.5782  0.5306  17.453  1.3299 15.697  1.6903 1.755890       2.150775  
1 1 1 15 26 19 o 13.350  1.4590 2.0062  0.3643  2.3004  0.4820  1.6142  0.5563  14.801  1.6282 11.900  2.4215 2.901196       2.917964  
1 1 1 15 26 20 o 8.5704  1.8252 0.7125  0.3784  0.1835  0.4940  1.4638  0.5887  5.9770  2.4905 11.164  2.6689 -5.186918      3.650462  
1 1 1 15 26 21 o 14.038  1.6460 2.1074  0.4411  1.6322  0.5598  2.8854  0.7162  11.899  2.4365 16.178  2.2137 -4.278763      3.291970  
1 1 1 15 26 22 o 6.6646  1.9152 0.2739  0.4445  0.6986  0.5662  -0.4082 0.7175  7.7943  2.8202 5.5349  2.5921 2.259494       3.830442  
1 1 1 15 26 23 o 16.343  1.4573 2.9613  0.4722  3.0086  0.6327  2.9019  0.7094  16.605  1.9052 16.081  2.2056 0.5239487      2.914556  
1 1 1 15 26 24 o 6.6233  1.9933 0.2930  0.4679  0.4361  0.6237  0.1088  0.7075  6.9073  2.8298 6.3394  2.8081 0.5678372      3.986645  
1 1 1 15 26 25 o 8.7083  2.3668 1.0236  0.5804  1.1027  0.8283  0.9473  0.8134  8.9304  3.3798 8.4862  3.3143 0.4441328      4.733615  
1 1 1 15 26 26 o 5.3042  1.7885 -0.5543 0.4986  -0.8517 0.6261  -0.0390 0.8243  4.3899  2.1457 6.2185  2.8621 -1.828591      3.577095  
1 1 1 15 27 0  o 5.5827  2.9586 0.4729  0.4389  0.4729  0.4389  0.4729  0.4389  5.5827  2.9586 5.5827  2.9586 0.000000       0.000000  
1 1 1 15 27 1  o 19.902  0.8686 4.0853  0.3387  3.5211  0.5096  4.5317  0.4533  18.618  1.3686 21.186  1.0698 -2.567516      1.737141  
1 1 1 15 27 2  o 21.911  0.8082 5.1143  0.3314  3.9839  0.5381  5.8050  0.4207  19.806  1.3586 24.016  0.8758 -4.210037      1.616402  
1 1 1 15 27 3  o 11.854  1.3716 1.5395  0.2719  1.3398  0.5262  1.6123  0.3176  11.096  2.4371 12.612  1.2590 -1.515838      2.743102  
1 1 1 15 27 4  f 13.075  2.1195 1.5126  0.4763  1.1403  0.5374  2.8760  1.0284  10.186  2.6227 15.963  3.3301 -5.776782      4.238915  
1 1 1 15 27 5  o 17.841  1.7877 3.4517  0.5191  3.5008  0.5961  3.2979  1.0559  18.497  1.6112 17.185  3.1918 1.312738       3.575413  
1 1 1 15 27 6  o 13.424  2.1696 2.0007  0.5109  2.0191  0.5858  1.9421  1.0448  13.931  2.1023 12.916  3.7960 1.015501       4.339251  
1 1 1 15 27 7  o 13.352  2.0834 1.3601  0.5259  0.6729  0.5984  3.6906  1.1020  8.2446  2.9075 18.459  2.9848 -10.21486      4.166893  
1 1 1 15 27 8  o 8.7954  2.3380 0.6878  0.5871  1.0444  0.7324  0.0466  0.9821  9.8066  3.2265 7.7842  3.3845 2.022461       4.675986  
1 1 1 15 27 9  o 13.015  2.6800 2.0002  0.7414  1.8482  1.0808  2.1352  1.0190  12.537  3.9000 13.492  3.6768 -0.9550419     5.359913  
1 1 1 15 27 10 o 7.0138  2.1782 0.0127  0.5372  0.0712  0.6275  -0.1475 1.0390  6.4334  2.7490 7.5943  3.3794 -1.160881      4.356328  
1 1 1 15 27 11 o 8.7255  2.3538 0.4850  0.5407  0.1535  0.6409  1.3041  1.0074  6.6795  2.8128 10.772  3.7749 -4.092066      4.707643  
1 1 1 15 27 12 o 18.931  1.6681 3.7692  0.5845  3.6577  0.7016  4.0223  1.0570  18.712  1.8747 19.150  2.7597 -0.4384346     3.336255  
1 1 1 15 27 13 o 10.166  2.1704 1.2756  0.5614  1.8471  0.6797  0.0496  0.9956  12.715  2.7507 7.6167  3.3580 5.097958       4.340827  
1 1 1 15 27 14 o 15.830  2.0629 2.7865  0.5873  2.6511  0.7006  3.1067  1.0774  15.684  2.2334 15.977  3.4690 -0.2937708     4.125768  
1 1 1 15 27 15 o 17.285  2.0079 3.6737  0.6004  4.1999  0.7376  2.6398  1.0340  19.965  1.8471 14.606  3.5657 5.359135       4.015717  
1 1 1 15 27 16 o 13.713  1.5419 2.0028  0.3451  2.1450  0.7201  1.9604  0.3932  13.655  2.7335 13.772  1.4274 -0.1173277     3.083711  
1 1 1 15 27 17 o 11.466  1.4618 1.4782  0.3182  1.6562  0.4192  1.2361  0.4888  12.542  1.6713 10.391  2.3989 2.151496       2.923666  
1 1 1 15 27 18 f 7.3135  1.8300 0.4905  0.3466  0.2011  0.4533  0.8978  0.5378  5.8612  2.4087 8.7657  2.7558 -2.904572      3.660035  
1 1 1 15 27 19 o 11.451  1.7724 1.6238  0.3991  2.0091  0.5106  1.0191  0.6397  13.698  1.8639 9.2047  3.0152 4.493204       3.544781  
1 1 1 15 27 20 o 5.8437  1.8207 0.0344  0.4105  0.1203  0.5258  -0.0998 0.6568  5.8328  2.5051 5.8546  2.6429 -0.2173424E-01 3.641464  
1 1 1 15 27 21 o 6.0308  1.8445 0.1217  0.4117  0.2589  0.5407  -0.0676 0.6350  6.2564  2.6062 5.8053  2.6108 0.4511232      3.688941  
1 1 1 15 27 22 o 6.9612  1.9973 0.4408  0.4349  0.5213  0.5783  0.3360  0.6598  7.1338  2.7927 6.7886  2.8561 0.3452134      3.994582  
1 1 1 15 27 23 o 8.5313  2.1845 0.9493  0.4759  0.9705  0.6046  0.9149  0.7715  8.6469  2.9313 8.4158  3.2398 0.2310467      4.369053  
1 1 1 15 27 24 o 7.8819  2.2728 0.7401  0.5701  0.9375  0.8033  0.5399  0.8091  8.3791  3.2893 7.3847  3.1374 0.9944339      4.545619  
1 1 1 15 28 0  o 3.6072  2.4090 -0.0938 0.4575  -0.0938 0.4575  -0.0938 0.4575  3.6072  2.4090 3.6072  2.4090 0.000000       0.000000  
1 1 1 15 28 1  o 30.781  0.6642 9.5840  0.4068  9.2436  0.5999  9.8739  0.5536  30.259  0.9913 31.304  0.8842 -1.044968      1.328328  
1 1 1 15 28 2  o 11.892  1.4399 1.4790  0.3273  1.5596  0.5239  1.4275  0.4192  12.019  2.2626 11.766  1.7815 0.2531815      2.879746  
1 1 1 15 28 3  o 16.532  1.0582 2.8935  0.3277  2.4787  0.5480  3.1244  0.4089  15.505  1.7672 17.558  1.1644 -2.052854      2.116344  
1 1 1 15 28 4  o 29.783  0.6777 9.0268  0.3707  8.7625  0.6685  9.1442  0.4455  29.410  1.1365 30.156  0.7387 -0.7462368     1.355466  
1 1 1 15 28 5  o 17.856  1.6638 2.7789  0.5224  2.2119  0.5914  4.7949  1.1151  14.564  2.0302 21.147  2.6366 -6.582960      3.327651  
1 1 1 15 28 6  o 16.087  1.8238 2.4463  0.5208  2.1065  0.5957  3.5493  1.0732  14.180  2.1004 17.995  2.9821 -3.815170      3.647506  
1 1 1 15 28 7  f 17.891  1.8457 3.5051  0.5486  3.5295  0.6351  3.4334  1.0894  18.477  1.7185 17.305  3.2670 1.172443       3.691423  
1 1 1 15 28 8  o 14.274  2.6002 2.4565  0.7479  2.6396  1.0784  2.2868  1.0381  14.804  3.6586 13.743  3.6958 1.060725       5.200433  
1 1 1 15 28 9  o 16.608  2.0490 3.2767  0.5705  3.4811  0.6695  2.7350  1.0897  18.245  1.8348 14.971  3.6642 3.274201       4.097923  
1 1 1 15 28 10 f 15.646  2.0720 2.7860  0.5751  2.7777  0.6840  2.8059  1.0622  16.140  2.1189 15.153  3.5613 0.9872189      4.143974  
1 1 1 15 28 11 o 21.010  1.5698 4.7421  0.5961  4.7302  0.7082  4.7710  1.1039  21.295  1.6628 20.726  2.6630 0.5685711      3.139547  
1 1 1 15 28 12 o 11.841  2.3745 1.5073  0.5596  1.1080  0.6702  2.4265  1.0168  9.7316  3.0791 13.951  3.6154 -4.218972      4.748919  
1 1 1 15 28 13 o 11.083  2.3758 1.5327  0.5654  1.6673  0.6761  1.2192  1.0315  11.947  2.8626 10.219  3.7925 1.728025       4.751597  
1 1 1 15 28 14 o 8.1478  2.3458 0.5371  0.5699  0.4523  0.6922  0.7152  1.0038  7.4757  3.0112 8.8199  3.5977 -1.344199      4.691602  
1 1 1 15 28 15 o 6.3241  1.8599 0.2258  0.3423  0.3122  0.6990  0.1985  0.3927  7.0657  2.9546 5.5825  2.2599 1.483198       3.719759  
1 1 1 15 28 16 o 29.038  0.7075 8.6224  0.4011  8.7289  0.5165  8.4604  0.6369  29.326  0.8805 28.749  1.1077 0.5775833      1.415064  
1 1 1 15 28 17 o 7.9822  1.9056 0.6691  0.3581  0.4627  0.4554  1.0035  0.5797  6.8093  2.5215 9.1551  2.8578 -2.345800      3.811191  
1 1 1 15 28 18 o 14.041  1.5084 2.2246  0.3982  2.2966  0.5095  2.1116  0.6381  14.631  1.7412 13.451  2.4636 1.180681       3.016832  
1 1 1 15 28 19 o 16.004  1.3131 2.7669  0.4159  2.6519  0.5459  2.9261  0.6421  15.690  1.7398 16.319  1.9674 -0.6288710     2.626278  
1 1 1 15 28 20 o 8.5194  2.0217 0.7348  0.4247  0.2911  0.5351  1.4899  0.6981  6.3213  2.6103 10.718  3.0879 -4.396313      4.043356  
1 1 1 15 28 21 o 7.4702  2.0786 0.5742  0.4431  0.3995  0.5549  0.8816  0.7361  6.6081  2.6818 8.3322  3.1766 -1.724068      4.157228  
1 1 1 15 28 22 o 10.558  2.0730 1.5284  0.4592  1.6885  0.5745  1.2452  0.7640  11.710  2.5250 9.4064  3.2884 2.303169       4.145966  
1 1 1 15 28 23 o 8.0946  2.0942 0.8841  0.4474  0.9898  0.5755  0.7225  0.7115  8.5667  2.8600 7.6225  3.0600 0.9442086      4.188461  
1 1 1 15 29 0  o 14.274  1.8008 2.1753  0.5008  2.1753  0.5008  2.1753  0.5008  14.274  1.8008 14.274  1.8008 0.000000       0.000000  
1 1 1 15 29 1  o 13.729  1.2933 1.9509  0.3516  2.3705  0.5226  1.6040  0.4752  15.095  1.7311 12.362  1.9218 2.733430       2.586554  
1 1 1 15 29 2  f 13.929  1.2871 2.0512  0.3515  1.8864  0.5394  2.1729  0.4634  13.368  2.0173 14.490  1.5990 -1.121901      2.574132  
1 1 1 15 29 3  o 20.492  0.9284 4.3378  0.3683  4.1418  0.5930  4.4609  0.4700  20.047  1.4791 20.937  1.1224 -0.8900852     1.856790  
1 1 1 15 29 4  o 7.7934  1.7900 0.5317  0.3241  1.0822  0.5530  0.2438  0.3999  9.7264  2.7314 5.8604  2.3143 3.865988       3.580011  
1 1 1 15 29 5  o 10.723  1.6055 1.2393  0.3169  1.3171  0.5727  1.2049  0.3805  10.719  2.6768 10.728  1.7736 -0.9410858E-02 3.211033  
1 1 1 15 29 6  o 23.759  0.8017 5.7615  0.3278  5.7451  0.6590  5.7669  0.3778  23.618  1.3951 23.900  0.7904 -0.2821751     1.603461  
1 1 1 15 29 7  o 6.7139  2.2043 -0.5074 0.7105  -0.6081 1.0317  -0.4165 0.9799  6.6707  3.1204 6.7570  3.1142 -0.8630371E-01 4.408544  
1 1 1 15 29 8  o 8.7840  2.5524 0.6071  0.7322  0.2511  1.0569  0.9357  1.0153  8.0916  3.5145 9.4765  3.7024 -1.384893      5.104853  
1 1 1 15 29 9  o 8.1774  2.1056 0.6139  0.5343  1.1709  0.6354  -0.7299 0.9870  10.000  2.9664 6.3546  2.9891 3.645585       4.211264  
1 1 1 15 29 10 o 8.6252  2.2792 0.7912  0.5460  1.0554  0.6426  0.1051  1.0354  9.5053  3.0157 7.7450  3.4183 1.760292       4.558396  
1 1 1 15 29 11 o 24.859  1.4120 6.4043  0.6407  6.0988  0.7576  7.1710  1.2003  24.170  1.5672 25.547  2.3493 -1.376694      2.824040  
1 1 1 15 29 12 o 12.355  2.3392 2.0270  0.5873  2.2516  0.7014  1.5004  1.0739  13.968  2.6077 10.743  3.8842 3.225708       4.678343  
1 1 1 15 29 13 o 9.2459  2.3277 1.0281  0.5798  1.3644  0.7021  0.3065  1.0285  10.546  3.1156 7.9456  3.4593 2.600501       4.655500  
1 1 1 15 29 14 o 9.1892  2.0154 1.0033  0.3931  0.9288  0.7273  1.0340  0.4672  8.9302  3.1996 9.4482  2.4517 -0.5180368     4.030876  
1 1 1 15 29 15 o 4.4563  1.4654 -0.3899 0.3325  -0.0705 0.4296  -0.8667 0.5249  4.8987  2.1768 4.0140  1.9626 0.8847055      2.930895  
1 1 1 15 29 16 o 9.8872  1.6613 1.2693  0.3745  1.8460  0.4776  0.3491  0.6033  13.052  1.8298 6.7222  2.7734 6.329928       3.322634  
1 1 1 15 29 17 o 6.6069  1.8860 0.3713  0.3825  0.3921  0.5073  0.3438  0.5825  6.5765  2.6035 6.6372  2.7295 -0.6069231E-01 3.772086  
1 1 1 15 29 18 o 11.235  1.9057 1.5426  0.4141  1.5288  0.5254  1.5653  0.6731  11.395  2.3825 11.076  2.9749 0.3195639      3.811313  
1 1 1 15 29 19 o 14.182  1.6933 2.4717  0.4368  2.7571  0.5532  1.9990  0.7118  15.896  1.7399 12.469  2.9056 3.426942       3.386680  
1 1 1 15 29 20 o 10.345  1.9626 1.4616  0.4280  1.7044  0.5330  1.0208  0.7181  11.966  2.3094 8.7234  3.1740 3.242520       3.925277  
1 1 1 15 29 21 o 6.1012  1.8734 0.2135  0.4202  0.2614  0.5342  0.1359  0.6803  6.0385  2.5567 6.1638  2.7390 -0.1253057     3.746859  
1 1 1 15 30 0  o 15.130  2.4245 2.5166  0.6873  2.5166  0.6873  2.5166  0.6873  15.130  2.4245 15.130  2.4245 0.000000       0.000000  
1 1 1 15 30 1  o 7.3423  1.8655 0.5226  0.3534  0.7265  0.5228  0.3510  0.4796  8.1351  2.7259 6.5495  2.5475 1.585579       3.730998  
1 1 1 15 30 2  o 18.159  1.0391 3.3631  0.3743  3.7918  0.5758  3.0491  0.4927  19.134  1.5046 17.185  1.4335 1.948662       2.078168  
1 1 1 15 30 3  o 8.6589  1.8810 0.8341  0.3515  0.9485  0.5577  0.7588  0.4526  9.0906  2.7962 8.2272  2.5167 0.8633432      3.761988  
1 1 1 15 30 4  o 23.794  0.8474 5.7311  0.3926  6.0633  0.6397  5.5304  0.4972  24.286  1.3169 23.303  1.0668 0.9822521      1.694806  
1 1 1 15 30 5  o 19.642  0.9813 3.8505  0.3705  4.4607  0.6337  3.5335  0.4567  20.720  1.5293 18.565  1.2300 2.154938       1.962582  
1 1 1 15 30 6  o 16.246  1.3610 2.7222  0.3748  2.9841  0.7821  2.6441  0.4270  16.480  2.3731 16.013  1.3332 0.4666290      2.721929  
1 1 1 15 30 7  o 8.1883  2.2452 0.4461  0.3607  1.3011  1.0721  0.3370  0.3830  10.265  3.8551 6.1120  2.3026 4.152549       4.490364  
1 1 1 15 30 8  o 12.192  1.4928 1.4849  0.3170  1.9929  0.6354  1.3166  0.3657  13.194  2.4988 11.190  1.6341 2.003479       2.985654  
1 1 1 15 30 9  o 6.6393  1.8119 0.2789  0.2953  0.7286  0.6273  0.1509  0.3347  8.1608  2.9668 5.1178  2.0808 3.042988       3.623812  
1 1 1 15 30 10 o 18.278  1.2063 3.2413  0.3291  3.9901  0.8347  3.1035  0.3581  19.115  2.1833 17.440  1.0266 1.675135       2.412632  
1 1 1 15 30 11 f 5.9326  1.5648 0.2805  0.2951  -0.8463 0.6528  0.5699  0.3309  4.7162  2.2792 7.1489  2.1448 -2.432723      3.129672  
1 1 1 15 30 12 o 6.7069  1.9783 0.2937  0.4177  0.3139  0.7481  0.2846  0.5035  7.1331  3.0231 6.2806  2.5527 0.8525333      3.956680  
1 1 1 15 30 13 o 6.5972  1.7886 0.3767  0.3550  0.6689  0.4750  0.0068  0.5344  7.6195  2.5983 5.5749  2.4587 2.044640       3.577202  
1 1 1 15 30 14 o 15.809  1.2394 2.6663  0.3855  2.5346  0.4976  2.8640  0.6096  15.414  1.6143 16.204  1.8811 -0.7903633     2.478767  
1 1 1 15 30 15 o 10.110  1.8978 1.2007  0.3813  1.0231  0.4812  1.5006  0.6252  9.2250  2.5321 10.995  2.8275 -1.769500      3.795622  
1 1 1 15 30 16 o 16.960  1.2503 3.0979  0.4076  3.0269  0.5093  3.2244  0.6797  16.875  1.5091 17.045  1.9939 -0.1699390     2.500596  
1 1 1 15 30 17 o 13.332  1.5826 1.9283  0.3995  1.5556  0.4915  2.6531  0.6855  11.517  2.2130 15.147  2.2629 -3.629780      3.165103  
1 1 1 15 30 18 o 10.799  1.8105 1.5368  0.4015  1.8690  0.5124  1.0084  0.6462  12.885  1.9884 8.7135  3.0262 4.171143       3.620983  
1 1 1 15 30 19 o 5.3435  1.7348 -0.1390 0.4052  -0.2412 0.5091  0.0376  0.6694  4.7584  2.2127 5.9286  2.6726 -1.170203      3.469695  
1 1 1 15 31 0  o 7.7984  3.3312 0.9320  0.5264  0.9320  0.5264  0.9320  0.5264  7.7984  3.3312 7.7984  3.3312 0.000000       0.000000  
1 1 1 15 31 1  o 5.2737  1.6482 -0.2325 0.3634  0.2720  0.5352  -0.6640 0.4950  6.4089  2.6228 4.1384  1.9968 2.270525       3.296389  
1 1 1 15 31 2  o 5.4174  1.6958 -0.0786 0.3627  0.0886  0.5490  -0.2082 0.4832  5.9380  2.5554 4.8967  2.2300 1.041249       3.391601  
1 1 1 15 31 3  o 15.055  1.2954 2.4802  0.3758  2.0634  0.5805  2.7808  0.4930  13.788  2.1050 16.321  1.5104 -2.532505      2.590861  
1 1 1 15 31 4  o 12.817  1.4720 1.7497  0.3723  1.9695  0.5867  1.6014  0.4818  13.430  2.1844 12.204  1.9737 1.225109       2.944007  
1 1 1 15 31 5  o 4.8692  1.5957 -0.3342 0.3721  -0.6403 0.5914  -0.1336 0.4788  4.7005  2.2469 5.0379  2.2663 -0.3373742     3.191350  
1 1 1 15 31 6  o 9.1276  2.3480 0.8053  0.4283  1.3723  1.1254  0.7093  0.4631  10.353  3.9333 7.9027  2.5654 2.449807       4.695978  
1 1 1 15 31 7  o 17.374  1.4138 3.4140  0.4114  2.9590  0.8149  3.5696  0.4766  16.169  2.5200 18.579  1.2825 -2.409821      2.827563  
1 1 1 15 31 8  o 8.0071  2.0514 0.6564  0.3761  0.9094  0.7687  0.5769  0.4312  8.7918  3.2718 7.2225  2.4756 1.569303       4.102842  
1 1 1 15 31 9  o 7.8961  1.8822 0.7672  0.3776  0.0876  0.7709  0.9816  0.4331  6.6416  2.9380 9.1507  2.3534 -2.509068      3.764367  
1 1 1 15 31 10 o 6.9704  1.9939 0.3870  0.3632  0.6412  0.8048  0.3219  0.4070  7.9255  3.2252 6.0153  2.3453 1.910121       3.987797  
1 1 1 15 31 11 o 5.2089  1.7616 -0.7238 0.4857  -0.2233 0.8110  -1.0036 0.6064  6.1713  2.8398 4.2465  2.0852 1.924744       3.523159  
1 1 1 15 31 12 o 5.3649  1.7035 -0.0756 0.3757  0.0001  0.4766  -0.1997 0.6105  5.2816  2.3266 5.4482  2.4889 -0.1666002     3.406977  
1 1 1 15 31 13 o 5.6453  1.7544 0.0566  0.3751  0.1235  0.4701  -0.0606 0.6222  5.5579  2.3772 5.7327  2.5809 -0.1747704     3.508882  
1 1 1 15 31 14 o 11.613  1.7291 1.6801  0.3754  1.8254  0.4627  1.4003  0.6420  12.901  1.7932 10.325  2.9568 2.576392       3.458105  
1 1 1 15 31 15 o 8.3647  1.9649 0.8673  0.3731  0.7956  0.4668  0.9940  0.6208  8.0195  2.5729 8.7099  2.9703 -0.6903086     3.929759  
1 1 1 15 31 16 o 14.283  1.4230 2.2497  0.3915  2.0830  0.4858  2.5588  0.6614  13.742  1.7675 14.825  2.2306 -1.083850      2.845981  
1 1 1 15 31 17 o 9.5611  1.9979 1.1670  0.3981  0.9475  0.4982  1.5549  0.6624  8.5187  2.6472 10.603  2.9930 -2.084749      3.995707  
1 1 1 15 32 0  o 9.8694  3.5517 1.4153  0.6401  1.4153  0.6401  1.4153  0.6401  9.8694  3.5517 9.8694  3.5517 0.000000       0.000000  
1 1 1 15 32 1  o 21.092  1.1801 4.8119  0.4894  3.9684  0.7055  5.5939  0.6794  19.139  1.8432 23.045  1.4740 -3.906054      2.360132  
1 1 1 15 32 2  o 5.8477  1.8382 -0.0697 0.4353  0.2452  0.6509  -0.3245 0.5855  6.5876  2.8068 5.1078  2.3743 1.479759       3.676399  
1 1 1 15 32 3  o 5.8757  1.8367 0.0204  0.4267  -0.1747 0.6737  0.1510  0.5515  5.7568  2.6248 5.9946  2.5698 -0.2377434     3.673309  
1 1 1 15 32 4  o 8.3189  1.9384 0.8491  0.4303  0.1024  0.7264  1.2528  0.5341  6.4841  2.8623 10.154  2.6148 -3.669544      3.876795  
1 1 1 15 32 5  o 13.213  2.0519 0.0000  0.0000  ?       ?       1.9345  0.5422  ?       ?      13.213  2.0519 ?              ?         
1 1 1 15 32 6  o 11.381  1.8200 1.8438  0.4183  0.7301  0.7771  2.2983  0.4964  8.1271  3.2208 14.635  1.6960 -6.507443      3.640055  
1 1 1 15 32 7  o 6.3981  1.9184 0.2536  0.3974  0.1177  0.7637  0.3041  0.4654  6.6452  2.9339 6.1509  2.4725 0.4942994      3.836808  
1 1 1 15 32 8  o 5.5368  1.7381 -0.0064 0.3693  0.0005  0.6266  -0.0101 0.4572  5.9164  2.6289 5.1572  2.2744 0.7591968      3.476233  
1 1 1 15 32 9  o 5.7284  1.7641 0.0999  0.3646  0.0015  0.6401  0.1471  0.4436  5.9365  2.6468 5.5202  2.3331 0.4163218      3.528275  
1 1 1 15 32 10 o 6.5410  1.9240 0.2596  0.4432  -0.1769 0.6487  0.6417  0.6070  5.5737  2.5543 7.5083  2.8781 -1.934625      3.848101  
1 1 1 15 32 11 o 9.7383  1.9208 1.1830  0.3790  1.1076  0.4780  1.3105  0.6220  9.4854  2.4885 9.9913  2.9267 -0.5059509     3.841635  
1 1 1 15 32 12 o 7.9236  1.9501 0.7119  0.3711  0.4923  0.4638  1.1029  0.6188  6.7191  2.5331 9.1281  2.9657 -2.409045      3.900267  
1 1 1 15 32 13 o 6.5239  1.8864 0.3344  0.3743  0.1661  0.4607  0.6611  0.6419  5.5539  2.3637 7.4940  2.9405 -1.940038      3.772757  
1 1 1 15 32 14 o 6.9856  1.9239 0.5633  0.3846  0.6346  0.4719  0.4224  0.6634  7.2017  2.5777 6.7694  2.8568 0.4323068      3.847848  
1 1 1 15 33 0  o 9.5255  3.3445 1.3059  0.5765  1.3059  0.5765  1.3059  0.5765  9.5255  3.3445 9.5255  3.3445 0.000000       0.000000  
1 1 1 15 33 1  o 8.9366  1.9855 1.0112  0.4012  0.8437  0.5839  1.1609  0.5521  8.2577  2.8759 9.6156  2.7384 -1.357899      3.971054  
1 1 1 15 33 2  o 14.182  1.5268 2.2515  0.4105  3.0493  0.6214  1.6339  0.5467  16.658  1.8651 11.705  2.4178 4.953219       3.053596  
1 1 1 15 33 3  o 7.5435  1.9356 0.6646  0.3915  0.3822  0.5998  0.8742  0.5168  6.7031  2.7654 8.3840  2.7090 -1.680829      3.871140  
1 1 1 15 33 4  o 7.1321  2.1940 0.3435  0.4647  0.5779  1.1344  0.2962  0.5093  8.0854  3.5720 6.1788  2.5486 1.906620       4.387995  
1 1 1 15 33 5  o 5.6231  1.8115 -0.0764 0.4164  -0.0817 0.7653  -0.0742 0.4962  6.1326  2.7965 5.1137  2.3034 1.018913       3.622993  
1 1 1 15 33 6  o 8.2790  1.9684 0.8775  0.3892  0.7124  0.6316  0.9787  0.4943  7.7204  2.9426 8.8376  2.6153 -1.117239      3.936843  
1 1 1 15 33 7  o 12.118  1.7418 1.9318  0.3965  1.2326  0.6525  2.3409  0.4991  9.5829  3.0388 14.653  1.7032 -5.070432      3.483572  
1 1 1 15 33 8  o 7.2761  1.8836 0.3902  0.3776  1.2205  0.6453  -0.0422 0.4657  9.5242  3.0220 5.0280  2.2492 4.496218       3.767167  
1 1 1 15 33 9  o 9.7074  2.1640 1.2875  0.4756  1.5196  0.6800  1.0653  0.6654  10.560  3.0493 8.8552  3.0713 1.704538       4.327931  
1 1 1 15 33 10 o 4.7814  1.6014 -0.3946 0.3799  -0.5067 0.4677  -0.1772 0.6515  4.0887  1.9649 5.4742  2.5292 -1.385487      3.202759  
1 1 1 15 33 11 o 5.7795  1.7851 -0.0340 0.3873  -0.3855 0.4811  0.6135  0.6530  4.3342  2.0563 7.2247  2.9185 -2.890485      3.570212  
1 1 1 15 34 0  o 20.375  1.5827 4.3988  0.6373  4.3988  0.6373  4.3988  0.6373  20.375  1.5827 20.375  1.5827 0.000000       0.000000  
1 1 1 15 34 1  o 6.5904  1.9065 0.3936  0.4088  0.1688  0.5867  0.6056  0.5698  5.9792  2.6079 7.2017  2.7818 -1.222530      3.813056  
1 1 1 15 34 2  o 7.2422  1.9958 0.6044  0.4152  0.7188  0.6228  0.5128  0.5569  7.6129  2.9161 6.8715  2.7256 0.7413144      3.991576  
1 1 1 15 34 3  o 6.9238  2.1768 0.3289  0.4918  0.3999  1.2108  0.3149  0.5381  7.6414  3.4968 6.2062  2.5936 1.435201       4.353625  
1 1 1 15 34 4  o 5.4160  1.7816 -0.2206 0.4348  0.0076  0.7695  -0.3275 0.5269  6.1586  2.8073 4.6733  2.1944 1.485279       3.563200  
1 1 1 15 34 5  o 9.4289  1.9546 1.2365  0.4143  0.8368  0.6518  1.5075  0.5366  7.9311  2.9992 10.927  2.5074 -2.995598      3.909232  
1 1 1 16 0  1  o 8.7711  4.7217 1.1162  1.1318  1.1162  1.1318  1.1162  1.1318  8.7711  4.7217 8.7711  4.7217 0.000000       0.000000  
1 1 1 16 0  2  o 58.704  1.1984 34.522  1.4058  34.522  1.4058  34.522  1.4058  58.704  1.1984 58.704  1.1984 0.000000       0.000000  
1 1 1 16 0  3  o 11.307  3.7386 1.6413  0.7488  1.6413  0.7488  1.6413  0.7488  11.307  3.7386 11.307  3.7386 0.000000       0.000000  
1 1 1 16 0  4  o 30.968  1.4541 9.6611  0.8964  9.6611  0.8964  9.6611  0.8964  30.968  1.4541 30.968  1.4541 0.000000       0.000000  
1 1 1 16 0  5  o 47.486  1.0005 22.588  0.9493  22.588  0.9493  22.588  0.9493  47.486  1.0005 47.486  1.0005 0.000000       0.000000  
1 1 1 16 0  6  o 38.586  1.0853 14.931  0.8361  14.931  0.8361  14.931  0.8361  38.586  1.0853 38.586  1.0853 0.000000       0.000000  
1 1 1 16 0  7  f 23.368  1.5528 5.5378  0.7192  5.5378  0.7192  5.5378  0.7192  23.368  1.5528 23.368  1.5528 0.000000       0.000000  
1 1 1 16 0  8  o 35.238  1.4398 12.489  1.0111  12.489  1.0111  12.489  1.0111  35.238  1.4398 35.238  1.4398 0.000000       0.000000  
1 1 1 16 0  9  o 23.124  1.9724 5.4711  0.8995  5.4711  0.8995  5.4711  0.8995  23.124  1.9724 23.124  1.9724 0.000000       0.000000  
1 1 1 16 0  10 o 41.593  1.3573 17.367  1.1265  17.367  1.1265  17.367  1.1265  41.593  1.3573 41.593  1.3573 0.000000       0.000000  
1 1 1 16 0  11 o 69.101  1.2642 47.828  1.7459  47.828  1.7459  47.828  1.7459  69.101  1.2642 69.101  1.2642 0.000000       0.000000  
1 1 1 16 0  12 o 10.426  4.0997 1.5034  0.8165  1.5034  0.8165  1.5034  0.8165  10.426  4.0997 10.426  4.0997 0.000000       0.000000  
1 1 1 16 0  13 o 21.030  1.8136 4.5272  0.7519  4.5272  0.7519  4.5272  0.7519  21.030  1.8136 21.030  1.8136 0.000000       0.000000  
1 1 1 16 0  14 o 8.4726  3.5938 1.0229  0.6136  1.0229  0.6136  1.0229  0.6136  8.4726  3.5938 8.4726  3.5938 0.000000       0.000000  
1 1 1 16 0  15 o 4.8201  3.0622 0.1046  0.6257  0.1046  0.6257  0.1046  0.6257  4.8201  3.0622 4.8201  3.0622 0.000000       0.000000  
1 1 1 16 0  16 o 66.715  0.9365 44.559  1.2491  44.559  1.2491  44.559  1.2491  66.715  0.9365 66.715  0.9365 0.000000       0.000000  
1 1 1 16 0  17 f 78.525  1.1237 61.744  1.7639  61.744  1.7639  61.744  1.7639  78.525  1.1237 78.525  1.1237 0.000000       0.000000  
1 1 1 16 0  18 o 55.341  1.1542 30.694  1.2763  30.694  1.2763  30.694  1.2763  55.341  1.1542 55.341  1.1542 0.000000       0.000000  
1 1 1 16 0  19 o 13.289  3.1005 2.0385  0.7156  2.0385  0.7156  2.0385  0.7156  13.289  3.1005 13.289  3.1005 0.000000       0.000000  
1 1 1 16 0  20 o 17.010  2.1811 2.9455  0.7451  2.9455  0.7451  2.9455  0.7451  17.010  2.1811 17.010  2.1811 0.000000       0.000000  
1 1 1 16 0  21 o 30.768  1.2889 9.5318  0.7901  9.5318  0.7901  9.5318  0.7901  30.768  1.2889 30.768  1.2889 0.000000       0.000000  
1 1 1 16 0  22 o 20.211  1.8201 4.1970  0.7244  4.1970  0.7244  4.1970  0.7244  20.211  1.8201 20.211  1.8201 0.000000       0.000000  
1 1 1 16 0  23 o 61.846  0.9836 38.323  1.2160  38.323  1.2160  38.323  1.2160  61.846  0.9836 61.846  0.9836 0.000000       0.000000  
1 1 1 16 0  24 o 48.223  1.4275 23.387  1.3741  23.387  1.3741  23.387  1.3741  48.223  1.4275 48.223  1.4275 0.000000       0.000000  
1 1 1 16 0  25 o 40.601  1.2900 16.584  1.0451  16.584  1.0451  16.584  1.0451  40.601  1.2900 40.601  1.2900 0.000000       0.000000  
1 1 1 16 0  26 o 7.6498  3.7456 0.8892  0.6731  0.8892  0.6731  0.8892  0.6731  7.6498  3.7456 7.6498  3.7456 0.000000       0.000000  
1 1 1 16 0  27 o 32.489  1.2737 10.646  0.8248  10.646  0.8248  10.646  0.8248  32.489  1.2737 32.489  1.2737 0.000000       0.000000  
1 1 1 16 0  28 f 19.937  1.8099 4.1156  0.7105  4.1156  0.7105  4.1156  0.7105  19.937  1.8099 19.937  1.8099 0.000000       0.000000  
1 1 1 16 0  29 o 25.531  1.4985 6.6439  0.7597  6.6439  0.7597  6.6439  0.7597  25.531  1.4985 25.531  1.4985 0.000000       0.000000  
1 1 1 16 0  30 o 10.379  3.6127 1.4601  0.6763  1.4601  0.6763  1.4601  0.6763  10.379  3.6127 10.379  3.6127 0.000000       0.000000  
1 1 1 16 0  31 o 18.834  1.9486 3.7271  0.7199  3.7271  0.7199  3.7271  0.7199  18.834  1.9486 18.834  1.9486 0.000000       0.000000  
1 1 1 16 0  32 f 6.4762  3.6404 0.6564  0.7052  0.6564  0.7052  0.6564  0.7052  6.4762  3.6404 6.4762  3.6404 0.000000       0.000000  
1 1 1 16 0  33 o 5.1911  3.2806 0.2347  0.7098  0.2347  0.7098  0.2347  0.7098  5.1911  3.2806 5.1911  3.2806 0.000000       0.000000  
1 1 1 16 0  34 o 17.507  2.7202 3.4187  0.9001  3.4187  0.9001  3.4187  0.9001  17.507  2.7202 17.507  2.7202 0.000000       0.000000  
1 1 1 16 0  35 o 14.929  4.1796 2.9917  1.0788  2.9917  1.0788  2.9917  1.0788  14.929  4.1796 14.929  4.1796 0.000000       0.000000  
1 1 1 16 0  36 o 19.230  2.1344 4.0390  0.8033  4.0390  0.8033  4.0390  0.8033  19.230  2.1344 19.230  2.1344 0.000000       0.000000  
1 1 1 16 0  37 o 6.4300  3.6727 0.7400  0.7314  0.7400  0.7314  0.7400  0.7314  6.4300  3.6727 6.4300  3.6727 0.000000       0.000000  
1 1 1 16 0  38 o 6.2014  3.6244 0.6982  0.7355  0.6982  0.7355  0.6982  0.7355  6.2014  3.6244 6.2014  3.6244 0.000000       0.000000  
1 1 1 16 1  0  o 11.760  3.1579 1.6524  0.6405  1.6524  0.6405  1.6524  0.6405  11.760  3.1579 11.760  3.1579 0.000000       0.000000  
1 1 1 16 1  1  o 79.715  0.7217 63.595  1.1505  64.065  1.6203  63.118  1.6338  80.012  1.0125 79.417  1.0286 0.5944214      1.443373  
1 1 1 16 1  2  o 82.803  0.8206 68.688  1.3274  68.905  1.7049  68.354  2.1150  82.978  1.0273 82.629  1.2798 0.3494720      1.641146  
1 1 1 16 1  3  o 38.004  0.8482 14.422  0.6271  14.303  0.7973  14.614  1.0154  37.805  1.0545 38.204  1.3289 -0.3987961     1.696450  
1 1 1 16 1  4  o 36.914  0.8392 12.998  0.5753  12.020  0.6840  15.364  1.0635  34.657  0.9868 39.170  1.3576 -4.512760      1.678359  
1 1 1 16 1  5  o 52.116  0.6832 27.181  0.7121  27.137  1.0074  27.224  1.0068  52.075  0.9673 52.158  0.9651 -0.8350754E-01 1.366434  
1 1 1 16 1  6  o 13.119  1.7368 1.7838  0.4418  2.1871  0.6239  1.3782  0.6258  14.763  2.1132 11.476  2.7568 3.286982       3.473576  
1 1 1 16 1  7  o 25.308  0.9259 6.4890  0.4618  6.9667  0.6177  5.8835  0.6954  26.380  1.1707 24.236  1.4347 2.143879       1.851717  
1 1 1 16 1  8  o 57.943  0.6550 33.324  0.7473  32.119  0.9673  35.107  1.1770  56.658  0.8537 59.228  0.9937 -2.570591      1.309995  
1 1 1 16 1  9  o 51.435  0.6717 26.332  0.6811  25.668  0.8859  27.293  1.0652  50.648  0.8746 52.222  1.0199 -1.573452      1.343495  
1 1 1 16 1  10 o 94.333  0.6873 89.017  1.2961  87.983  1.8026  90.124  1.8648  93.766  0.9612 94.899  0.9825 -1.132423      1.374529  
1 1 1 16 1  11 o 55.075  0.7695 30.612  0.7992  31.132  0.9834  29.602  1.3717  55.778  0.8815 54.372  1.2614 1.406036       1.538920  
1 1 1 16 1  12 o 41.725  0.7354 17.392  0.6076  17.184  0.8026  17.672  0.9300  41.436  0.9685 42.015  1.1068 -0.5784187     1.470728  
1 1 1 16 1  13 o 18.186  1.4435 3.3803  0.5113  2.5060  0.7244  4.2479  0.7217  15.792  2.2937 20.581  1.7533 -4.789268      2.887042  
1 1 1 16 1  14 o 12.574  1.9714 1.6694  0.5052  0.9216  0.7243  2.3780  0.7050  9.7639  3.2085 15.384  2.2915 -5.619703      3.942759  
1 1 1 16 1  15 o 46.353  0.7645 21.605  0.6994  20.926  1.0711  22.109  0.9235  45.711  1.1716 46.996  0.9826 -1.285282      1.529046  
1 1 1 16 1  16 o 37.223  0.7782 13.876  0.5793  13.896  0.8142  13.855  0.8244  37.251  1.0928 37.196  1.1081 0.5522156E-01  1.556358  
1 1 1 16 1  17 o 15.420  1.6092 2.3911  0.4962  2.3472  0.6951  2.4368  0.7086  15.276  2.2753 15.565  2.2763 -0.2888184     3.218449  
1 1 1 16 1  18 o 47.553  0.7251 22.642  0.6896  22.326  0.9668  22.969  0.9838  47.216  1.0238 47.891  1.0271 -0.6750298     1.450236  
1 1 1 16 1  19 o 63.267  0.7192 40.506  0.8805  41.832  1.1227  38.388  1.4193  64.640  0.8684 61.895  1.1466 2.744888       1.438320  
1 1 1 16 1  20 o 6.9258  1.9638 -0.4805 0.4870  -1.3255 0.6221  0.8565  0.7825  4.2231  2.0800 9.6285  3.3316 -5.405353      3.927592  
1 1 1 16 1  21 o 24.841  1.1114 6.0262  0.5377  5.4909  0.6752  6.9539  0.8889  23.385  1.4437 26.297  1.6901 -2.911963      2.222780  
1 1 1 16 1  22 f 22.918  1.1561 5.3015  0.5250  6.1992  0.7495  4.4363  0.7358  24.840  1.5086 20.996  1.7521 3.843794       2.312128  
1 1 1 16 1  23 o 37.334  0.8759 13.954  0.6498  13.685  0.8671  14.299  0.9813  36.931  1.1739 37.737  1.3001 -0.8057518     1.751700  
1 1 1 16 1  24 o 16.312  2.0378 2.8604  0.6301  2.3159  0.9618  3.2697  0.8340  14.690  3.3472 17.934  2.3252 -3.244075      4.075591  
1 1 1 16 1  25 o 21.917  1.3676 4.8654  0.5977  5.3867  0.8600  4.3783  0.8314  23.062  1.8645 20.772  2.0012 2.290342       2.735201  
1 1 1 16 1  26 o 20.229  1.2729 4.1506  0.5141  4.4639  0.7320  3.8456  0.7222  20.991  1.7435 19.466  1.8550 1.524536       2.545780  
1 1 1 16 1  27 o 22.722  1.1406 5.2292  0.5182  5.1616  0.7249  5.2999  0.7412  22.573  1.6057 22.870  1.6204 -0.2976494     2.281233  
1 1 1 16 1  28 o 7.2953  2.0750 0.2746  0.4731  0.5150  0.6696  0.0348  0.6687  7.9730  3.0325 6.6176  2.8331 1.355465       4.149942  
1 1 1 16 1  29 o 24.331  1.0851 6.0338  0.5279  6.1633  0.7459  5.9038  0.7473  24.598  1.5161 24.064  1.5527 0.5340824      2.170103  
1 1 1 16 1  30 o 24.557  1.0990 6.1669  0.5385  5.6517  0.7556  6.6988  0.7678  23.496  1.6079 25.619  1.4985 -2.123367      2.197924  
1 1 1 16 1  31 o 5.9285  1.8875 -0.2558 0.4742  -0.0724 0.6700  -0.4399 0.6713  6.2873  2.7641 5.5697  2.5710 0.7176504      3.774994  
1 1 1 16 1  32 o 6.8667  2.0577 0.1785  0.4902  0.1589  0.6980  0.1977  0.6885  6.8362  2.9095 6.8971  2.9104 -0.6095505E-01 4.115311  
1 1 1 16 1  33 o 7.4933  2.1327 0.4152  0.4970  0.6098  0.7021  0.2197  0.7037  8.0284  3.0906 6.9582  2.9396 1.070249       4.265339  
1 1 1 16 1  34 o 7.0947  2.2090 0.1126  0.5795  0.0870  0.7118  0.1628  0.9980  6.5763  2.8704 7.6132  3.3585 -1.036838      4.417963  
1 1 1 16 1  35 f 17.179  1.9566 3.4319  0.6516  4.0038  0.9452  2.9141  0.8994  18.821  2.5112 15.538  3.0012 3.282646       3.913252  
1 1 1 16 1  36 o 9.2053  2.3568 1.0926  0.6101  0.3687  0.9967  1.5262  0.7715  7.6987  3.3781 10.712  3.2874 -3.013061      4.713649  
1 1 1 16 1  37 o 11.392  2.2010 1.7532  0.5358  2.2493  0.7555  1.2511  0.7601  13.245  2.9301 9.5396  3.2851 3.705764       4.401950  
1 1 1 16 1  38 o 6.3303  2.0035 0.0932  0.5276  0.3431  0.7497  -0.1520 0.7426  6.8111  2.9592 5.8496  2.7017 0.9615116      4.006983  
1 1 1 16 2  0  o 23.872  1.1905 5.7442  0.5654  5.7442  0.5654  5.7442  0.5654  23.872  1.1905 23.872  1.1905 0.000000       0.000000  
1 1 1 16 2  1  o 29.736  0.7371 8.8488  0.4383  8.8045  0.6159  8.8943  0.6240  29.661  1.0382 29.812  1.0466 -0.1507168     1.474163  
1 1 1 16 2  2  f 98.749  0.7382 97.716  1.4468  96.556  2.1790  98.629  1.9348  98.220  1.1092 99.279  0.9744 -1.058777      1.476450  
1 1 1 16 2  3  o 43.581  0.7127 19.005  0.6206  18.960  0.8579  19.054  0.8987  43.528  0.9855 43.634  1.0298 -0.1059990     1.425390  
1 1 1 16 2  4  o 72.560  0.7009 52.695  1.0170  53.228  1.4316  52.151  1.4450  72.931  0.9815 72.188  1.0009 0.7429276      1.401793  
1 1 1 16 2  5  o 54.952  0.6948 30.226  0.7634  30.540  1.0723  29.902  1.0871  55.243  0.9705 54.662  0.9944 0.5807495      1.389506  
1 1 1 16 2  6  o 32.690  0.7045 10.690  0.4604  11.105  0.6581  10.293  0.6443  33.311  0.9879 32.069  1.0046 1.241539       1.408954  
1 1 1 16 2  7  o 39.006  0.6545 15.198  0.5101  14.477  0.7049  15.992  0.7391  38.035  0.9267 39.976  0.9244 -1.941040      1.308916  
1 1 1 16 2  8  o 58.694  0.6020 34.470  0.7067  34.489  0.9954  34.450  1.0034  58.711  0.8477 58.677  0.8550 0.3409195E-01  1.204023  
1 1 1 16 2  9  o 70.021  0.6699 48.951  0.9292  49.853  1.4217  48.278  1.2276  70.580  1.0072 69.462  0.8836 1.117592       1.339856  
1 1 1 16 2  10 o 53.697  0.6763 28.780  0.7194  29.377  1.1006  28.335  0.9507  54.179  1.0157 53.214  0.8932 0.9651566      1.352607  
1 1 1 16 2  11 o 39.881  0.6902 15.918  0.5505  16.226  0.7805  15.612  0.7765  40.266  0.9691 39.496  0.9830 0.7701302      1.380424  
1 1 1 16 2  12 o 35.634  0.7398 12.711  0.5272  12.810  0.7429  12.611  0.7482  35.774  1.0383 35.494  1.0540 0.2799149      1.479548  
1 1 1 16 2  13 o 14.687  1.5968 2.2544  0.4409  2.9536  0.6245  1.5594  0.6227  17.160  1.8196 12.213  2.6245 4.946404       3.193602  
1 1 1 16 2  14 o 33.633  0.8488 11.299  0.5641  11.150  0.7399  11.506  0.8716  33.372  1.1085 33.895  1.2858 -0.5226936     1.697680  
1 1 1 16 2  15 o 37.117  0.9025 13.800  0.6698  13.493  0.9425  14.114  0.9521  36.699  1.2842 37.535  1.2684 -0.8355103     1.804933  
1 1 1 16 2  16 o 16.382  1.8248 2.8052  0.5695  2.2421  0.8325  3.3007  0.7809  14.646  2.9456 18.119  2.1547 -3.473836      3.649581  
1 1 1 16 2  17 o 98.657  0.7999 97.129  1.5536  99.403  2.4343  95.567  2.0181  99.615  1.2219 97.698  1.0328 1.917191       1.599884  
1 1 1 16 2  18 o 14.288  1.9111 2.3406  0.4954  2.8513  0.6193  1.4331  0.8256  16.845  1.8383 11.731  3.3511 5.113940       3.822138  
1 1 1 16 2  19 o 62.798  0.6982 39.052  0.8382  38.030  1.0358  40.991  1.4269  61.634  0.8403 63.962  1.1154 -2.327965      1.396488  
1 1 1 16 2  20 o 27.282  1.0285 7.4323  0.5439  7.3192  0.6866  7.6228  0.8912  27.017  1.2708 27.548  1.6176 -0.5310383     2.057073  
1 1 1 16 2  21 o 7.5886  2.1608 0.2786  0.4892  0.2755  0.6138  0.2840  0.8097  7.1724  2.8563 8.0048  3.2433 -0.8323369     4.321691  
1 1 1 16 2  22 o 27.676  1.0454 7.5703  0.5578  7.2500  0.6945  8.1522  0.9362  26.879  1.2919 28.473  1.6440 -1.593212      2.090894  
1 1 1 16 2  23 o 20.494  1.4115 4.2428  0.5782  4.2662  0.8042  4.2177  0.8318  20.557  1.9560 20.432  2.0355 0.1250381      2.822991  
1 1 1 16 2  24 o 11.951  2.0516 1.5683  0.5322  0.6463  0.8096  2.2701  0.7063  8.9659  3.3534 14.937  2.3644 -5.971075      4.103146  
1 1 1 16 2  25 o 11.884  2.2942 1.5131  0.5640  1.7323  0.8014  1.2981  0.7937  12.682  3.1661 11.085  3.3210 1.596856       4.588413  
1 1 1 16 2  26 o 22.939  1.1455 5.3140  0.5251  5.0345  0.7277  5.6175  0.7584  22.309  1.6310 23.569  1.6088 -1.259853      2.290933  
1 1 1 16 2  27 o 11.844  2.0367 1.5276  0.4830  1.8521  0.6762  1.1894  0.6903  13.154  2.6633 10.534  3.0822 2.619361       4.073470  
1 1 1 16 2  28 o 14.308  1.7641 2.1669  0.4942  2.2371  0.6986  2.0966  0.6992  14.665  2.3819 13.951  2.6027 0.7140474      3.528114  
1 1 1 16 2  29 o 20.956  1.2331 4.5007  0.5160  4.1856  0.7242  4.8258  0.7355  20.196  1.7928 21.715  1.6935 -1.519320      2.466223  
1 1 1 16 2  30 o 5.8433  1.8785 -0.3273 0.4811  -0.2932 0.6850  -0.3604 0.6759  5.9273  2.6861 5.7593  2.6268 0.1679764      3.756967  
1 1 1 16 2  31 o 9.3907  2.2068 0.9493  0.4894  0.7696  0.6922  1.1288  0.6919  8.7369  3.1224 10.044  3.1194 -1.307570      4.413666  
1 1 1 16 2  32 o 11.849  2.1180 1.6411  0.5056  1.8993  0.7196  1.3893  0.7107  12.833  2.8753 10.865  3.1108 1.968073       4.236097  
1 1 1 16 2  33 o 7.1728  2.2122 -0.0576 0.5724  -0.3889 0.7013  0.6040  0.9909  5.6921  2.6276 8.6535  3.5596 -2.961338      4.424387  
1 1 1 16 2  34 o 12.693  2.2448 2.0140  0.5671  2.1658  0.7417  1.8003  0.8799  13.529  2.8323 11.856  3.4835 1.673306       4.489614  
1 1 1 16 2  35 o 5.8784  1.9067 -0.3095 0.5186  -0.0480 0.7266  -0.5811 0.7405  6.2992  2.8139 5.4577  2.5736 0.8415165      3.813342  
1 1 1 16 2  36 o 10.398  2.4702 1.2162  0.6247  2.4827  1.0615  0.5451  0.7727  13.164  3.8126 7.6321  3.1420 5.532257       4.940405  
1 1 1 16 2  37 o 6.1788  1.9874 -0.1366 0.5586  -0.6799 0.8388  0.2964  0.7488  5.5273  2.6502 6.8302  2.9623 -1.302911      3.974787  
1 1 1 16 2  38 o 7.0608  2.1231 0.4532  0.5265  0.2883  0.7369  0.6252  0.7524  6.6529  2.9120 7.4686  3.0904 -0.8157163     4.246243  
1 1 1 16 3  0  o 31.773  0.9742 10.127  0.6178  10.127  0.6178  10.127  0.6178  31.773  0.9742 31.773  0.9742 0.000000       0.000000  
1 1 1 16 3  1  f 76.165  0.6088 58.016  0.9271  59.027  1.3315  57.066  1.2916  76.808  0.8668 75.522  0.8551 1.285919       1.217572  
1 1 1 16 3  2  o 27.942  0.7602 7.8150  0.4247  8.0922  0.6026  7.5413  0.5986  28.435  1.0596 27.449  1.0904 0.9855499      1.520427  
1 1 1 16 3  3  f 33.526  0.7475 11.076  0.4918  10.412  0.6292  12.119  0.7885  32.256  0.9753 34.795  1.1330 -2.538719      1.494981  
1 1 1 16 3  4  o 37.617  0.7405 14.122  0.5561  15.401  0.8090  12.976  0.7656  39.228  1.0312 36.007  1.0631 3.221233       1.481073  
1 1 1 16 3  5  f 47.754  0.7021 22.836  0.6701  23.717  0.9450  21.945  0.9504  48.682  0.9706 46.827  1.0148 1.855206       1.404212  
1 1 1 16 3  6  o 27.594  0.9118 7.5985  0.5023  7.0254  0.6892  8.2477  0.7335  26.488  1.3010 28.700  1.2778 -2.212549      1.823561  
1 1 1 16 3  7  f 61.820  0.5970 38.223  0.7378  37.651  1.0281  38.830  1.0595  61.344  0.8380 62.296  0.8504 -0.9524498     1.193904  
1 1 1 16 3  8  o 57.747  0.6606 33.099  0.7489  32.020  0.9634  34.747  1.1906  56.570  0.8515 58.923  1.0103 -2.352894      1.321300  
1 1 1 16 3  9  o 41.126  0.6559 16.913  0.5391  17.886  0.7728  15.990  0.7525  42.279  0.9139 39.974  0.9412 2.305328       1.311899  
1 1 1 16 3  10 o 26.347  0.8809 6.9560  0.4635  7.3911  0.6559  6.5221  0.6550  27.171  1.2071 25.522  1.2833 1.649269       1.761767  
1 1 1 16 3  11 o 43.456  0.6637 18.900  0.5767  19.209  0.8151  18.590  0.8161  43.812  0.9303 43.100  0.9468 0.7117882      1.327303  
1 1 1 16 3  12 o 15.575  1.3817 2.4352  0.4299  2.4477  0.5941  2.4215  0.6228  15.619  1.9018 15.532  2.0049 0.8669090E-01  2.763421  
1 1 1 16 3  13 o 40.739  0.7001 16.612  0.5703  16.617  0.7960  16.607  0.8174  40.746  0.9768 40.733  1.0033 0.1285934E-01  1.400253  
1 1 1 16 3  14 o 72.731  0.6570 52.898  0.9552  54.483  1.3757  51.422  1.3273  73.781  0.9323 71.680  0.9259 2.101784       1.313904  
1 1 1 16 3  15 o 35.731  0.9200 12.828  0.6550  13.300  0.8983  12.293  0.9570  36.437  1.2326 35.024  1.3662 1.412594       1.840094  
1 1 1 16 3  16 o 79.721  0.7373 63.389  1.1578  62.259  1.5057  65.022  1.8111  78.864  0.9546 80.579  1.1238 -1.714920      1.474530  
1 1 1 16 3  17 o 45.206  0.9512 20.656  0.8496  21.833  1.1373  19.170  1.2780  46.685  1.2181 43.728  1.4613 2.956326       1.902434  
1 1 1 16 3  18 o 33.400  1.0138 11.134  0.6753  12.320  0.9931  10.113  0.9211  35.048  1.4167 31.752  1.4505 3.296030       2.027609  
1 1 1 16 3  19 o 31.154  0.9257 9.7216  0.5533  9.6960  0.6907  9.7675  0.9245  31.108  1.1101 31.199  1.4815 -0.9087753E-01 1.851311  
1 1 1 16 3  20 o 37.498  0.8865 14.106  0.6589  14.143  0.8759  14.058  1.0000  37.562  1.1660 37.435  1.3356 0.1268425      1.772942  
1 1 1 16 3  21 o 58.865  0.7238 34.920  0.8197  35.459  1.0317  33.996  1.3500  59.503  0.8669 58.227  1.1592 1.275639       1.447562  
1 1 1 16 3  22 f 26.802  1.2659 7.3084  0.6356  7.4578  0.7780  7.0085  1.1022  27.251  1.4274 26.353  2.0912 0.8977299      2.531897  
1 1 1 16 3  23 o 45.148  0.9229 19.938  0.7777  19.044  0.9341  21.956  1.4042  43.575  1.0718 46.721  1.5027 -3.145996      1.845785  
1 1 1 16 3  24 o 13.130  1.9306 1.8244  0.4907  1.5840  0.6816  2.0833  0.7072  12.193  2.8444 14.067  2.6114 -1.874395      3.861296  
1 1 1 16 3  25 o 33.467  1.0196 11.290  0.6824  11.332  0.9581  11.246  0.9720  33.533  1.4286 33.400  1.4551 0.1330261      2.039193  
1 1 1 16 3  26 o 25.266  1.1542 6.4945  0.5768  6.7286  0.7695  6.1943  0.8715  25.813  1.4906 24.719  1.7628 1.094013       2.308499  
1 1 1 16 3  27 o 13.911  1.8771 2.0688  0.5028  2.1084  0.7041  2.0277  0.7183  14.064  2.6012 13.758  2.7069 0.3058004      3.754122  
1 1 1 16 3  28 o 29.553  0.9581 8.8577  0.5659  9.1548  0.7946  8.5521  0.8060  30.066  1.3215 29.040  1.3877 1.025351       1.916282  
1 1 1 16 3  29 f 25.199  1.0749 6.4582  0.5407  5.9300  0.7485  7.0349  0.7820  24.113  1.5520 26.284  1.4876 -2.171186      2.149784  
1 1 1 16 3  30 o 11.223  2.1796 1.4582  0.5248  1.8409  0.6918  0.9391  0.8056  12.899  2.7617 9.5468  3.3727 3.351705       4.359105  
1 1 1 16 3  31 o 15.657  1.7959 2.5993  0.5446  3.1871  0.8355  2.1651  0.7181  17.314  2.4127 14.000  2.6608 3.314457       3.591845  
1 1 1 16 3  32 o 6.2285  2.0028 -0.3044 0.5561  0.0752  0.6838  -1.0457 0.9555  6.5648  2.8387 5.8922  2.8260 0.6726274      4.005555  
1 1 1 16 3  33 o 11.112  2.2732 1.5259  0.5525  1.8391  0.7193  1.0750  0.8630  12.533  2.9209 9.6904  3.4840 2.842899       4.546452  
1 1 1 16 3  34 o 15.521  1.7965 2.7321  0.5371  2.2147  0.7431  3.2981  0.7772  13.704  2.8081 17.338  2.2415 -3.633745      3.593021  
1 1 1 16 3  35 o 15.630  1.7504 2.7682  0.5465  2.8646  0.7666  2.6685  0.7794  15.961  2.4015 15.299  2.5472 0.6614704      3.500809  
1 1 1 16 3  36 o 21.140  1.4527 4.9820  0.6075  4.5316  0.8953  5.3662  0.8269  20.065  2.2310 22.215  1.8612 -2.149660      2.905459  
1 1 1 16 3  37 f 6.9736  2.1310 0.1674  0.6118  -0.9552 1.0044  0.8299  0.7715  5.7587  2.7915 8.1886  3.2206 -2.429880      4.261971  
1 1 1 16 3  38 o 6.6164  2.0470 0.2521  0.5248  0.5343  0.7462  -0.0241 0.7381  7.2062  3.0349 6.0266  2.7477 1.179584       4.093964  
1 1 1 16 4  0  o 48.869  0.9657 23.918  0.9430  23.918  0.9430  23.918  0.9430  48.869  0.9657 48.869  0.9657 0.000000       0.000000  
1 1 1 16 4  1  o 46.695  0.5849 21.809  0.5462  21.447  0.7644  22.187  0.7806  46.299  0.8255 47.091  0.8289 -0.7918282     1.169793  
1 1 1 16 4  2  o 40.839  0.6776 16.796  0.5436  17.288  0.7109  16.102  0.8435  41.567  0.8551 40.111  1.0515 1.456558       1.355285  
1 1 1 16 4  3  o 54.544  0.5784 29.766  0.6309  29.790  0.8882  29.743  0.8964  54.566  0.8139 54.523  0.8221 0.4314041E-01  1.156789  
1 1 1 16 4  4  o 14.558  1.2774 2.1265  0.3708  1.9222  0.5204  2.3372  0.5286  13.845  1.8793 15.270  1.7308 -1.424919      2.554887  
1 1 1 16 4  5  o 41.715  0.6253 17.412  0.5217  17.128  0.7357  17.698  0.7398  41.373  0.8891 42.056  0.8796 -0.6828079     1.250619  
1 1 1 16 4  6  o 27.793  0.8989 7.7341  0.4992  7.7332  0.6908  7.7352  0.7221  27.792  1.2428 27.794  1.2991 -0.2082825E-02 1.797816  
1 1 1 16 4  7  o 73.818  0.7184 54.526  1.0604  54.176  1.4808  54.895  1.5191  73.575  1.0063 74.061  1.0256 -0.4856415     1.436840  
1 1 1 16 4  8  o 59.925  0.6374 35.872  0.7595  36.480  1.1412  35.388  1.0175  60.378  0.9451 59.471  0.8555 0.9067917      1.274751  
1 1 1 16 4  9  o 45.239  0.6330 20.482  0.5726  20.643  0.8025  20.314  0.8171  45.421  0.8834 45.057  0.9067 0.3644791      1.265939  
1 1 1 16 4  10 o 42.228  0.6585 17.855  0.5558  18.446  0.7824  17.253  0.7897  42.934  0.9111 41.521  0.9510 1.412647       1.316988  
1 1 1 16 4  11 o 54.850  0.6201 30.082  0.6798  29.509  0.9408  30.709  0.9833  54.303  0.8662 55.396  0.8875 -1.092632      1.240178  
1 1 1 16 4  12 o 32.562  0.7772 10.610  0.5060  10.466  0.7034  10.765  0.7283  32.333  1.0878 32.791  1.1105 -0.4579697     1.554497  
1 1 1 16 4  13 o 77.756  0.6541 60.509  1.0172  61.066  1.4387  59.952  1.4385  78.115  0.9209 77.398  0.9293 0.7164993      1.308280  
1 1 1 16 4  14 o 30.400  0.8454 9.2590  0.5132  9.3310  0.7082  9.1792  0.7449  30.526  1.1600 30.274  1.2302 0.2519379      1.690883  
1 1 1 16 4  15 o 46.690  0.6990 21.840  0.6522  22.503  0.9160  21.157  0.9290  47.412  0.9660 45.969  1.0104 1.442669       1.397900  
1 1 1 16 4  16 o 34.555  0.8183 11.940  0.5363  11.903  0.6604  12.013  0.9192  34.483  0.9575 34.626  1.3274 -0.1434669     1.636690  
1 1 1 16 4  17 o 29.037  0.9394 8.3986  0.5195  8.2836  0.6411  8.6186  0.8867  28.759  1.1147 29.315  1.5123 -0.5565090     1.878704  
1 1 1 16 4  18 o 21.443  1.2802 4.6769  0.5406  5.0186  0.7214  4.2393  0.8163  22.358  1.6132 20.528  1.9882 1.830095       2.560394  
1 1 1 16 4  19 f 47.640  0.8522 22.761  0.8113  22.430  1.1675  23.070  1.1281  47.302  1.2341 47.978  1.1757 -0.6759720     1.704424  
1 1 1 16 4  20 f 18.038  1.5497 3.2791  0.5530  3.2622  0.7297  3.3019  0.8477  17.994  2.0275 18.081  2.3442 -0.8667374E-01 3.099415  
1 1 1 16 4  21 o 28.345  1.1717 7.9568  0.5928  7.8115  0.6932  8.3523  1.1440  27.905  1.2420 28.785  1.9871 -0.8795452     2.343319  
1 1 1 16 4  22 f 46.583  0.9043 21.261  0.7835  20.429  0.9391  23.168  1.4211  45.146  1.0401 48.020  1.4797 -2.874779      1.808686  
1 1 1 16 4  23 o 66.235  0.7283 43.759  0.9290  43.126  1.1619  44.880  1.5467  65.600  0.8856 66.871  1.1565 -1.270714      1.456645  
1 1 1 16 4  24 o 18.004  1.5427 3.3989  0.5290  3.7113  0.6738  2.8971  0.8541  19.167  1.7578 16.842  2.5358 2.324686       3.085436  
1 1 1 16 4  25 o 60.299  0.7591 36.428  0.9096  37.357  1.3731  35.703  1.2143  60.968  1.1261 59.630  1.0182 1.338017       1.518149  
1 1 1 16 4  26 o 34.298  1.0042 11.863  0.6883  11.684  0.9521  12.059  0.9962  34.032  1.3989 34.564  1.4411 -0.5315590     2.008409  
1 1 1 16 4  27 o 26.004  1.0404 6.8467  0.5409  6.9233  0.7578  6.7672  0.7724  26.157  1.4486 25.851  1.4939 0.3060474      2.080883  
1 1 1 16 4  28 o 36.550  0.8480 13.507  0.6193  13.551  0.8585  13.459  0.8944  36.621  1.1721 36.479  1.2259 0.1424026      1.696050  
1 1 1 16 4  29 o 27.778  1.0109 7.8439  0.5613  7.6800  0.7794  8.0205  0.8091  27.481  1.4181 28.076  1.4409 -0.5949650     2.021715  
1 1 1 16 4  30 o 33.318  0.8947 11.265  0.5960  11.089  0.8298  11.452  0.8566  33.054  1.2552 33.583  1.2754 -0.5286560     1.789465  
1 1 1 16 4  31 o 10.140  2.3624 1.1821  0.5687  1.4274  0.6980  0.6977  0.9809  11.176  3.0420 9.1032  3.6152 2.072815       4.724796  
1 1 1 16 4  32 o 16.353  2.0696 3.1737  0.6046  3.3974  0.7378  2.7165  1.0546  17.861  2.0654 14.844  3.5871 3.016661       4.139235  
1 1 1 16 4  33 o 13.181  2.0314 2.0374  0.5210  2.2423  0.7205  1.8128  0.7544  14.025  2.6648 12.337  3.0668 1.688275       4.062862  
1 1 1 16 4  34 o 11.849  2.1276 1.7127  0.5210  2.2528  0.7417  1.1864  0.7321  13.852  2.7752 9.8468  3.2258 4.005088       4.255283  
1 1 1 16 4  35 o 14.605  1.8633 2.4945  0.5309  2.5958  0.7351  2.3839  0.7677  15.136  2.4283 14.073  2.8269 1.063115       3.726662  
1 1 1 16 4  36 o 13.426  2.0687 2.2510  0.5405  2.4382  0.7478  2.0464  0.7820  14.210  2.7287 12.642  3.1099 1.567685       4.137316  
1 1 1 16 4  37 o 10.025  2.4775 1.4529  0.6181  1.1910  0.8624  1.7296  0.8863  9.2092  3.4578 10.841  3.5491 -1.631474      4.955060  
1 1 1 16 4  38 o 6.0024  1.9939 -0.4005 0.6251  0.2443  0.8926  -1.0210 0.8756  6.8393  3.0845 5.1654  2.5277 1.673934       3.987890  
1 1 1 16 5  0  o 28.916  0.9972 8.3943  0.5752  8.3943  0.5752  8.3943  0.5752  28.916  0.9972 28.916  0.9972 0.000000       0.000000  
1 1 1 16 5  1  o 10.037  1.7628 1.0516  0.3529  0.9751  0.4948  1.1309  0.5035  9.6727  2.5292 10.402  2.4563 -0.7293310     3.525682  
1 1 1 16 5  2  o 36.285  0.6357 13.181  0.4611  13.472  0.6469  12.880  0.6574  36.693  0.8815 35.877  0.9161 0.8159294      1.271340  
1 1 1 16 5  3  o 49.169  0.6766 24.073  0.6609  23.215  0.8783  25.192  1.0034  48.166  0.9117 50.172  0.9999 -2.005970      1.353186  
1 1 1 16 5  4  f 47.654  0.5859 22.720  0.5583  22.654  0.7831  22.788  0.7962  47.583  0.8229 47.724  0.8342 -0.1403923     1.171763  
1 1 1 16 5  5  o 54.886  0.5838 30.127  0.6406  29.726  0.8895  30.558  0.9232  54.507  0.8159 55.264  0.8353 -0.7571411     1.167656  
1 1 1 16 5  6  o 51.309  0.5910 26.343  0.6064  26.436  0.8496  26.246  0.8657  51.402  0.8264 51.216  0.8451 0.1861916      1.182051  
1 1 1 16 5  7  o 79.055  0.7285 62.552  1.1515  62.765  1.6132  62.331  1.6443  79.193  1.0185 78.917  1.0418 0.2761765      1.456953  
1 1 1 16 5  8  o 51.349  0.7033 26.356  0.7209  25.900  0.9866  26.878  1.0561  50.874  0.9696 51.824  1.0189 -0.9499931     1.406528  
1 1 1 16 5  9  o 43.779  0.6934 18.961  0.5952  18.134  0.7619  20.257  0.9534  42.571  0.8948 44.988  1.0596 -2.416355      1.386866  
1 1 1 16 5  10 o 69.793  0.6158 48.744  0.8595  48.972  1.2096  48.512  1.2216  69.957  0.8646 69.628  0.8772 0.3295441      1.231645  
1 1 1 16 5  11 o 37.644  0.8117 14.240  0.6089  15.220  0.8472  13.193  0.8758  38.991  1.0864 36.297  1.2064 2.693890       1.623459  
1 1 1 16 5  12 o 40.092  0.6945 16.087  0.5560  16.059  0.7649  16.117  0.8097  40.057  0.9548 40.128  1.0089 -0.7066345E-01 1.389030  
1 1 1 16 5  13 o 12.054  1.8618 1.5134  0.4360  1.3927  0.5983  1.6500  0.6366  11.536  2.6477 12.571  2.6182 -1.035502      3.723610  
1 1 1 16 5  14 o 37.315  0.7661 13.761  0.5353  13.440  0.6476  14.453  0.9509  36.645  0.8836 37.984  1.2517 -1.339630      1.532160  
1 1 1 16 5  15 o 11.476  1.9323 1.4628  0.4348  1.7169  0.5292  0.9355  0.7625  13.072  2.0243 9.8802  3.2920 3.191560       3.864614  
1 1 1 16 5  16 o 44.436  0.7293 20.018  0.6129  20.565  0.7584  18.989  1.0405  45.331  0.8365 43.541  1.1948 1.790424       1.458530  
1 1 1 16 5  17 o 7.2191  2.0729 0.1490  0.4464  -0.0036 0.5439  0.4641  0.7814  6.0248  2.5664 8.4134  3.2561 -2.388554      4.145875  
1 1 1 16 5  18 o 37.636  0.8155 14.328  0.5829  14.636  0.7234  13.758  0.9843  38.231  0.9461 37.042  1.3286 1.189365       1.630991  
1 1 1 16 5  19 o 30.990  0.9817 9.5636  0.6018  9.1820  0.7879  10.098  0.9323  30.259  1.3019 31.720  1.4696 -1.461180      1.963365  
1 1 1 16 5  20 o 21.057  1.6383 4.5267  0.6778  4.7761  0.8948  4.1908  1.0384  21.767  2.0554 20.346  2.5518 1.421097       3.276637  
1 1 1 16 5  21 o 49.086  0.9360 24.274  0.9014  24.682  1.1718  23.684  1.4106  49.610  1.1810 48.561  1.4524 1.048454       1.871951  
1 1 1 16 5  22 o 17.998  1.5682 3.2580  0.5551  3.1825  0.7184  3.3697  0.8743  17.757  2.0229 18.238  2.3968 -0.4808941     3.136381  
1 1 1 16 5  23 o 30.456  0.9851 9.3889  0.5765  9.5547  0.7250  9.1035  0.9509  30.849  1.1750 30.063  1.5816 0.7858887      1.970288  
1 1 1 16 5  24 o 31.309  0.9800 9.9422  0.5888  10.141  0.7396  9.5986  0.9730  31.770  1.1641 30.849  1.5770 0.9213390      1.960085  
1 1 1 16 5  25 o 15.104  1.7830 2.2980  0.5192  2.0132  0.6603  2.7590  0.8402  13.817  2.4793 16.391  2.5630 -2.573799      3.565966  
1 1 1 16 5  26 o 25.104  1.2306 6.3787  0.6172  6.0166  0.8530  6.7765  0.8941  24.355  1.7512 25.852  1.7293 -1.496904      2.461163  
1 1 1 16 5  27 o 43.277  0.7794 18.898  0.6735  19.867  0.9442  17.894  0.9609  44.420  1.0628 42.134  1.1403 2.285225       1.558804  
1 1 1 16 5  28 o 19.243  1.3407 3.8038  0.5157  3.6294  0.7186  3.9891  0.7405  18.784  1.9127 19.703  1.8793 -0.9183216     2.681428  
1 1 1 16 5  29 o 15.789  1.8489 2.8010  0.5434  1.9663  0.8114  3.4800  0.7318  13.237  3.1135 18.340  1.9951 -5.102962      3.697849  
1 1 1 16 5  30 f 24.014  1.3937 5.8505  0.6238  5.6236  0.7503  6.3586  1.1226  23.424  1.6016 24.603  2.2815 -1.178358      2.787489  
1 1 1 16 5  31 f 10.540  2.4510 1.2537  0.5738  1.2420  0.6929  1.2795  1.0235  10.419  3.0991 10.660  3.7981 -0.2416315     4.902023  
1 1 1 16 5  32 o 17.064  1.6534 3.2025  0.5294  2.2403  0.7293  4.2741  0.7696  14.022  2.6967 20.107  1.9139 -6.084210      3.306798  
1 1 1 16 5  33 o 9.1269  2.2421 0.9366  0.5163  1.2530  0.7192  0.6002  0.7416  10.212  3.1823 8.0424  3.1592 2.169127       4.484152  
1 1 1 16 5  34 o 16.228  1.7872 2.9056  0.5726  2.6451  0.7416  3.2901  0.9010  15.428  2.4034 17.027  2.6457 -1.599059      3.574363  
1 1 1 16 5  35 o 8.0246  2.2587 0.5855  0.5493  0.2332  0.7186  1.0807  0.8519  6.7907  2.9229 9.2584  3.4445 -2.467706      4.517482  
1 1 1 16 5  36 o 8.6034  2.3433 0.8486  0.5645  0.6184  0.7362  1.1772  0.8796  7.7550  3.1129 9.4517  3.5033 -1.696703      4.686531  
1 1 1 16 5  37 o 11.918  2.3306 1.9383  0.5679  1.7176  0.7393  2.2558  0.8867  11.220  3.1605 12.617  3.4260 -1.397461      4.661163  
1 1 1 16 6  0  o 37.542  1.0331 14.132  0.7744  14.132  0.7744  14.132  0.7744  37.542  1.0331 37.542  1.0331 0.000000       0.000000  
1 1 1 16 6  1  o 48.893  0.5678 23.895  0.5549  23.183  0.7704  24.664  0.8001  48.137  0.8002 49.650  0.8057 -1.512875      1.135560  
1 1 1 16 6  2  o 48.846  0.5696 23.871  0.5564  23.775  0.7849  23.968  0.7889  48.747  0.8051 48.945  0.8059 -0.1976547     1.139149  
1 1 1 16 6  3  o 36.357  0.6243 13.219  0.4537  12.999  0.6305  13.456  0.6535  36.044  0.8746 36.671  0.8910 -0.6270065     1.248549  
1 1 1 16 6  4  o 51.244  0.5700 26.257  0.5838  25.828  0.8105  26.720  0.8418  50.809  0.7976 51.678  0.8144 -0.8690376     1.139914  
1 1 1 16 6  5  o 54.326  0.5756 29.531  0.6252  29.705  0.8773  29.351  0.8913  54.489  0.8050 54.163  0.8228 0.3263474      1.151118  
1 1 1 16 6  6  o 100.837 0.6912 101.741 1.3938  102.723 1.9885  100.794 1.9543  101.315 0.9813 100.360 0.9736 0.9552002      1.382381  
1 1 1 16 6  7  o 66.826  0.6366 44.466  0.8420  46.162  1.2976  43.232  1.1065  67.919  0.9553 65.734  0.8416 2.185555       1.273147  
1 1 1 16 6  8  o 21.688  1.0686 4.7288  0.4614  4.9257  0.6313  4.5031  0.6759  22.176  1.4235 21.200  1.5941 0.9768181      2.137133  
1 1 1 16 6  9  o 34.867  0.8038 12.191  0.5590  12.500  0.7693  11.845  0.8138  35.337  1.0885 34.397  1.1830 0.9400673      1.607566  
1 1 1 16 6  10 o 23.356  0.9158 5.4585  0.4270  5.3847  0.5846  5.5429  0.6252  23.188  1.2606 23.524  1.3288 -0.3363876     1.831614  
1 1 1 16 6  11 o 50.576  0.6271 25.559  0.6332  24.990  0.8660  26.214  0.9282  49.972  0.8665 51.180  0.9068 -1.207706      1.254239  
1 1 1 16 6  12 o 29.477  0.8723 8.5602  0.5057  7.9798  0.6495  9.4540  0.8060  28.232  1.1504 30.723  1.3117 -2.491638      1.744696  
1 1 1 16 6  13 o 70.026  0.6608 49.251  0.8785  49.631  1.0858  48.531  1.4948  70.428  0.7709 69.623  1.0735 0.8045425      1.321578  
1 1 1 16 6  14 f 41.805  0.7250 17.325  0.5625  17.042  0.6763  17.961  1.0130  41.265  0.8195 42.344  1.1962 -1.079029      1.449938  
1 1 1 16 6  15 f 58.181  0.6712 33.841  0.7346  33.756  0.8970  34.012  1.2799  58.081  0.7722 58.281  1.0980 -0.1998863     1.342399  
1 1 1 16 6  16 o 49.072  0.7049 24.156  0.6513  24.248  0.7973  23.973  1.1292  49.222  0.8099 48.922  1.1541 0.3001595      1.409879  
1 1 1 16 6  17 o 42.315  0.7516 18.152  0.6009  18.623  0.7426  17.260  1.0227  43.130  0.8608 41.499  1.2322 1.631256       1.503105  
1 1 1 16 6  18 o 41.082  0.7782 16.995  0.6032  17.171  0.7412  16.651  1.0379  41.412  0.8949 40.753  1.2734 0.6583862      1.556427  
1 1 1 16 6  19 o 37.302  0.8289 13.717  0.5846  13.266  0.7126  14.647  1.0223  36.392  0.9791 38.212  1.3377 -1.820034      1.657728  
1 1 1 16 6  20 o 27.674  1.2082 7.8160  0.6233  8.0274  0.7610  7.3848  1.0866  28.282  1.3453 27.067  2.0072 1.214987       2.416335  
1 1 1 16 6  21 o 10.786  2.6107 1.1057  0.6676  1.0564  1.0776  1.1364  0.8505  10.888  3.8954 10.684  3.4768 0.2037916      5.221325  
1 1 1 16 6  22 o 42.107  0.8657 17.962  0.7178  18.884  0.9505  16.739  1.0949  43.391  1.0952 40.822  1.3411 2.568680       1.731487  
1 1 1 16 6  23 o 43.675  0.8059 19.152  0.6718  19.154  0.8338  19.149  1.1342  43.704  0.9539 43.646  1.2993 0.5847931E-01  1.611874  
1 1 1 16 6  24 o 9.3494  2.2096 0.8739  0.4960  1.0974  0.6251  0.4937  0.8151  10.187  2.9179 8.5116  3.3190 1.675537       4.419261  
1 1 1 16 6  25 o 20.599  1.4024 4.5561  0.5373  5.1510  0.6774  3.5469  0.8823  22.587  1.4995 18.611  2.3704 3.976686       2.804888  
1 1 1 16 6  26 o 20.727  1.5847 4.1225  0.6262  3.5424  0.7590  5.3596  1.1084  18.632  2.0368 22.821  2.4284 -4.189651      3.169483  
1 1 1 16 6  27 o 39.230  0.8855 15.698  0.6830  16.465  0.9008  14.661  1.0474  40.410  1.1145 38.050  1.3764 2.360531       1.771036  
1 1 1 16 6  28 o 23.929  1.2136 5.8691  0.5731  5.9127  0.7539  5.8095  0.8822  24.081  1.5654 23.778  1.8550 0.3032684      2.427269  
1 1 1 16 6  29 o 15.723  2.5188 2.3652  0.6313  2.0691  0.6950  3.7616  1.5092  13.774  2.6175 17.672  4.3041 -3.897469      5.037577  
1 1 1 16 6  30 o 32.802  1.4727 12.070  0.7603  12.716  0.8609  9.7830  1.6207  35.398  1.2160 30.207  2.6827 5.191029       2.945451  
1 1 1 16 6  31 o 25.617  1.1918 6.7836  0.6017  6.6737  0.7844  6.9406  0.9379  25.441  1.5416 25.793  1.8181 -0.3522377     2.383676  
1 1 1 16 6  32 f 23.479  1.3157 5.9602  0.5991  6.7507  0.7966  4.9311  0.9089  25.496  1.5622 21.461  2.1176 4.035679       2.631484  
1 1 1 16 6  33 o 8.8795  2.3041 0.8823  0.5439  1.0610  0.7225  0.6487  0.8262  9.4549  3.2045 8.3041  3.3116 1.150777       4.608209  
1 1 1 16 6  34 o 16.227  1.8225 2.9724  0.5738  3.5139  0.8505  2.5199  0.7774  17.778  2.3920 14.676  2.7502 3.101959       3.644914  
1 1 1 16 6  35 o 9.0037  2.3290 1.0040  0.5507  1.2593  0.8150  0.7894  0.7471  9.7423  3.3972 8.2651  3.1868 1.477226       4.657964  
1 1 1 16 6  36 o 10.990  2.3827 1.6458  0.5714  1.6886  0.8484  1.6103  0.7730  11.036  3.4598 10.944  3.2770 0.9223652E-01  4.765406  
1 1 1 16 6  37 o 6.7437  2.1038 0.1873  0.5704  -0.2048 0.8337  0.5324  0.7820  6.1074  2.8367 7.3800  3.1074 -1.272594      4.207524  
1 1 1 16 7  0  o 72.525  0.8245 52.633  1.1956  52.633  1.1956  52.633  1.1956  72.525  0.8245 72.525  0.8245 0.000000       0.000000  
1 1 1 16 7  1  o 51.990  0.6925 27.050  0.7201  26.939  1.0196  27.161  1.0170  51.883  0.9826 52.096  0.9761 -0.2129326     1.385035  
1 1 1 16 7  2  o 55.988  0.6209 31.184  0.6792  30.543  0.8676  32.198  1.0913  55.252  0.7851 56.723  0.9620 -1.471039      1.241729  
1 1 1 16 7  3  o 48.366  0.5907 23.431  0.5704  22.906  0.8258  23.910  0.7889  47.846  0.8629 48.886  0.8069 -1.039642      1.181414  
1 1 1 16 7  4  o 65.896  0.5747 43.445  0.7573  43.537  1.0653  43.352  1.0768  65.966  0.8075 65.825  0.8179 0.1405563      1.149349  
1 1 1 16 7  5  o 13.847  1.2832 1.9559  0.3490  2.2687  0.4797  1.6039  0.5087  15.048  1.5938 12.645  2.0116 2.402494       2.566451  
1 1 1 16 7  6  o 7.6635  1.8661 0.5080  0.3511  0.3279  0.4756  0.7238  0.5206  6.7701  2.5614 8.5570  2.7144 -1.786867      3.732123  
1 1 1 16 7  7  o 46.377  0.5884 21.513  0.5452  21.369  0.7529  21.672  0.7906  46.214  0.8145 46.540  0.8494 -0.3253937     1.176851  
1 1 1 16 7  8  o 17.133  1.1910 2.9597  0.4055  2.6278  0.5811  3.2748  0.5662  16.189  1.7948 18.078  1.5661 -1.889080      2.382044  
1 1 1 16 7  9  o 55.991  0.6811 31.398  0.7621  32.265  1.0685  30.500  1.0874  56.779  0.9409 55.202  0.9849 1.577187       1.362106  
1 1 1 16 7  10 o 33.419  0.8314 11.122  0.5461  11.501  0.8622  10.868  0.7057  33.888  1.2721 32.949  1.0709 0.9387970      1.662850  
1 1 1 16 7  11 o 66.415  0.6406 44.102  0.7969  44.026  0.9695  44.260  1.3994  66.336  0.7307 66.495  1.0523 -0.1585159     1.281125  
1 1 1 16 7  12 o 46.735  0.7082 21.853  0.6440  21.823  0.8206  21.902  1.0392  46.697  0.8787 46.772  1.1109 -0.7435989E-01 1.416419  
1 1 1 16 7  13 o 40.931  0.7223 16.717  0.5427  16.631  0.6486  16.917  0.9910  40.767  0.7955 41.095  1.2057 -0.3285484     1.444524  
1 1 1 16 7  14 o 7.4897  1.9796 0.4278  0.4060  0.6445  0.4838  -0.0882 0.7466  8.1148  2.6211 6.8646  2.9673 1.250202       3.959132  
1 1 1 16 7  15 o 43.474  0.7253 19.330  0.5853  20.074  0.7141  17.805  1.0220  44.788  0.7971 42.161  1.2121 2.627235       1.450694  
1 1 1 16 7  16 o 15.795  1.4982 2.3439  0.4491  2.0236  0.5415  3.0500  0.8040  14.190  1.9081 17.400  2.3103 -3.210618      2.996418  
1 1 1 16 7  17 o 74.542  0.6925 55.661  0.9810  55.690  1.2116  55.604  1.6716  74.588  0.8122 74.496  1.1219 0.9179688E-01  1.385088  
1 1 1 16 7  18 o 19.811  1.3813 4.2771  0.4904  4.8566  0.6019  3.1332  0.8458  22.004  1.3678 17.618  2.4003 4.385899       2.762681  
1 1 1 16 7  19 o 26.285  1.2605 7.1910  0.5916  7.5172  0.7035  6.4034  1.0930  27.376  1.2849 25.195  2.1690 2.180410       2.521064  
1 1 1 16 7  20 o 60.608  0.8252 37.067  0.9286  37.467  1.1246  36.210  1.6462  61.158  0.9194 60.059  1.3705 1.098251       1.650333  
1 1 1 16 7  21 o 53.066  0.7836 28.190  0.8184  27.981  1.0647  28.491  1.2796  52.839  1.0075 53.294  1.2005 -0.4553185     1.567199  
1 1 1 16 7  22 o 6.2737  2.0324 -0.6280 0.5876  -1.0905 0.8512  -0.2071 0.8120  5.6710  2.7072 6.8765  3.0320 -1.205467      4.064746  
1 1 1 16 7  23 o 15.562  2.0813 2.4856  0.6037  2.3753  0.7412  2.7031  1.0408  15.264  2.4277 15.860  3.3813 -0.5958099     4.162584  
1 1 1 16 7  24 o 30.836  1.1105 9.6540  0.6071  9.7188  0.7116  9.4807  1.1640  31.096  1.1442 30.576  1.9035 0.5200691      2.220919  
1 1 1 16 7  25 o 17.841  1.8513 3.7198  0.5399  4.2136  0.6426  2.5346  0.9955  20.415  1.5739 15.268  3.3514 5.146770       3.702596  
1 1 1 16 7  26 o 7.5323  2.2770 -0.1651 0.5796  -0.5108 0.6983  0.6005  1.0392  5.6857  2.6237 9.3789  3.7222 -3.693113      4.553925  
1 1 1 16 7  27 o 13.473  2.7245 1.7655  0.6483  1.5365  0.7221  2.7179  1.4726  11.784  3.0435 15.162  4.5199 -3.377869      5.449083  
1 1 1 16 7  28 o 27.062  1.2892 7.2272  0.6464  6.7712  0.7694  8.3214  1.1918  25.787  1.4918 28.337  2.1029 -2.549679      2.578335  
1 1 1 16 7  29 o 41.276  0.9340 17.212  0.7683  16.143  1.0351  18.524  1.1466  39.868  1.2982 42.683  1.3431 -2.815289      1.867947  
1 1 1 16 7  30 o 22.619  1.2595 5.2134  0.5657  6.0820  0.8593  4.5490  0.7515  24.262  1.7709 20.975  1.7915 3.287258       2.519086  
1 1 1 16 7  31 o 6.3724  1.9876 -0.2652 0.5210  0.3903  0.7658  -0.8299 0.7108  7.6389  3.1335 5.1059  2.4461 2.533042       3.975209  
1 1 1 16 7  32 o 14.132  2.0064 2.3027  0.5538  2.0657  0.8180  2.5032  0.7525  13.162  3.1457 15.102  2.4913 -1.939878      4.012771  
1 1 1 16 7  33 o 10.459  2.3461 1.3438  0.5507  1.5896  0.8255  1.1467  0.7392  11.211  3.3927 9.7076  3.2413 1.503215       4.692187  
1 1 1 16 7  34 o 7.6619  2.2120 0.4945  0.5380  0.3646  0.7999  0.6019  0.7271  7.4403  3.1382 7.8835  3.1183 -0.4432583     4.424008  
1 1 1 16 7  35 o 15.400  1.8297 2.8178  0.5426  3.2661  0.7621  2.3570  0.7726  17.012  2.2399 13.789  2.8939 3.222074       3.659470  
1 1 1 16 7  36 o 8.8340  2.2943 1.0177  0.5360  0.8491  0.7437  1.1999  0.7733  8.2828  3.1826 9.3852  3.3056 -1.102406      4.588690  
1 1 1 16 7  37 o 9.7820  2.3234 1.3099  0.6118  2.1759  0.8631  0.4350  0.8675  12.300  3.3981 7.2639  3.1696 5.036208       4.646842  
1 1 1 16 8  0  o 15.865  1.5262 2.5885  0.4760  2.5885  0.4760  2.5885  0.4760  15.865  1.5262 15.865  1.5262 0.000000       0.000000  
1 1 1 16 8  1  f 54.279  0.5507 29.475  0.5977  29.413  0.8404  29.538  0.8504  54.221  0.7749 54.336  0.7825 -0.1150436     1.101313  
1 1 1 16 8  2  o 33.781  0.7534 11.139  0.5022  9.1318  0.6568  13.966  0.7795  30.205  1.0872 37.356  1.0433 -7.150515      1.506773  
1 1 1 16 8  3  o 33.651  0.6211 11.299  0.4174  10.639  0.5735  12.044  0.6088  32.608  0.8793 34.694  0.8775 -2.085724      1.242219  
1 1 1 16 8  4  o 71.001  0.6587 50.196  0.9094  51.497  1.4788  49.405  1.1532  71.732  1.0308 70.271  0.8205 1.461823       1.317477  
1 1 1 16 8  5  o 50.993  0.5617 26.033  0.5724  26.484  0.7969  25.552  0.8226  51.451  0.7745 50.536  0.8139 0.9150887      1.123496  
1 1 1 16 8  6  o 43.154  0.5758 18.530  0.4946  17.648  0.6619  19.645  0.7443  41.999  0.7880 44.310  0.8399 -2.311268      1.151694  
1 1 1 16 8  7  o 40.588  0.5966 16.486  0.4828  16.507  0.6580  16.462  0.7107  40.617  0.8100 40.559  0.8761 0.5760193E-01  1.193214  
1 1 1 16 8  8  o 29.824  0.7070 8.9112  0.4193  8.9831  0.5653  8.8232  0.6254  29.959  0.9434 29.689  1.0532 0.2708931      1.413951  
1 1 1 16 8  9  o 41.459  0.6469 17.021  0.5055  16.675  0.6157  17.736  0.8851  40.824  0.7541 42.093  1.0514 -1.268288      1.293885  
1 1 1 16 8  10 o 28.254  1.0515 8.1042  0.4682  8.1715  0.5221  7.8277  1.0582  28.575  0.9136 27.932  1.8943 0.6426849      2.103065  
1 1 1 16 8  11 o 53.696  0.6468 28.940  0.6312  29.058  0.7507  28.654  1.1664  53.893  0.6965 53.499  1.0901 0.3938522      1.293566  
1 1 1 16 8  12 o 41.121  0.6961 16.685  0.5155  16.379  0.6059  17.485  0.9808  40.459  0.7488 41.783  1.1737 -1.324444      1.392230  
1 1 1 16 8  13 o 43.433  0.6943 18.785  0.5507  18.640  0.6552  19.133  1.0165  43.160  0.7590 43.706  1.1629 -0.5464516     1.388654  
1 1 1 16 8  14 o 49.208  0.6830 24.046  0.6169  23.757  0.7360  24.727  1.1312  48.726  0.7552 49.690  1.1382 -0.9643822     1.366019  
1 1 1 16 8  15 o 46.184  0.7171 21.853  0.6152  22.773  0.7517  19.987  1.0706  47.702  0.7880 44.665  1.1984 3.036884       1.434273  
1 1 1 16 8  16 o 10.304  2.0515 1.1560  0.4369  1.3346  0.5253  0.7554  0.7867  11.290  2.3987 9.3183  3.3288 1.971594       4.103006  
1 1 1 16 8  17 f 49.092  0.7199 24.178  0.6567  24.243  0.7940  24.036  1.1680  49.212  0.8067 48.972  1.1925 0.2399292      1.439787  
1 1 1 16 8  18 f 44.331  0.9322 19.711  0.8004  19.708  1.0127  19.716  1.3064  44.343  1.1419 44.318  1.4739 0.2460861E-01  1.864464  
1 1 1 16 8  19 o 10.844  2.3508 1.1693  0.5207  1.1349  0.6154  1.2559  0.9770  10.406  2.8668 11.283  3.7264 -0.8763533     4.701564  
1 1 1 16 8  20 o 10.924  2.0685 1.3877  0.5018  1.8102  0.5842  0.1995  0.9797  13.389  2.1817 8.4594  3.5150 4.929185       4.136976  
1 1 1 16 8  21 o 10.207  2.3654 0.9094  0.5109  0.7226  0.5987  1.4098  0.9801  8.6763  2.9171 11.738  3.7244 -3.061791      4.730819  
1 1 1 16 8  22 o 54.069  0.8444 28.994  0.8119  28.570  0.9479  30.162  1.5732  53.387  0.8878 54.751  1.4367 -1.363316      1.688867  
1 1 1 16 8  23 o 21.911  1.6591 4.7899  0.7124  3.6136  0.9414  6.3658  1.0897  18.801  2.5037 25.021  2.1775 -6.219517      3.318138  
1 1 1 16 8  24 o 22.247  1.5153 4.9418  0.6673  5.9528  1.0297  4.2096  0.8762  24.172  2.1299 20.322  2.1559 3.849661       3.030580  
1 1 1 16 8  25 o 20.652  1.4487 4.6342  0.5586  5.6711  0.7325  3.1931  0.8636  23.681  1.5466 17.622  2.4502 6.058983       2.897489  
1 1 1 16 8  26 o 18.316  1.7313 3.4747  0.6324  3.5124  0.9317  3.4424  0.8612  18.385  2.5338 18.246  2.3601 0.1385937      3.462687  
1 1 1 16 8  27 o 16.550  2.6366 3.0545  0.7954  2.9430  0.9487  3.3183  1.4595  16.375  3.0092 16.726  4.3302 -0.3505707     5.273145  
1 1 1 16 8  28 o 18.641  1.7371 3.6882  0.6090  3.7607  0.7503  3.5480  1.0428  19.078  1.9663 18.204  2.8643 0.8733902      3.474253  
1 1 1 16 8  29 o 9.5645  2.1917 0.9519  0.4949  0.5874  0.6804  1.3614  0.7213  8.1414  3.0685 10.988  3.1301 -2.846208      4.383319  
1 1 1 16 8  30 o 14.327  1.8604 2.2597  0.5136  1.6099  0.7088  2.9778  0.7452  11.870  2.9861 16.784  2.2199 -4.914419      3.720856  
1 1 1 16 8  31 o 12.386  2.0415 1.8122  0.5061  2.3138  0.7086  1.2899  0.7230  14.345  2.5621 10.427  3.1791 3.918131       4.082968  
1 1 1 16 8  32 o 9.7609  2.2360 1.1063  0.5026  0.8987  0.6887  1.3429  0.7351  8.9447  3.1224 10.577  3.2015 -1.632317      4.472069  
1 1 1 16 8  33 o 5.9087  1.9032 -0.2252 0.4968  -0.1759 0.6879  -0.2790 0.7183  5.9381  2.6913 5.8794  2.6916 0.5874205E-01  3.806322  
1 1 1 16 8  34 o 9.4253  1.9865 0.9359  0.5225  2.0044  0.7164  -0.2777 0.7636  12.857  2.8609 5.9932  2.7569 6.864028       3.973081  
1 1 1 16 8  35 o 20.462  1.3678 4.5693  0.5590  4.2930  0.7698  4.8776  0.8132  19.800  1.9439 21.123  1.9248 -1.323008      2.735613  
1 1 1 16 8  36 o 11.910  2.1652 1.8842  0.5418  1.2482  0.7459  2.5942  0.7881  9.5107  3.2560 14.309  2.8551 -4.798264      4.330480  
1 1 1 16 8  37 o 10.295  2.4604 1.6278  0.6107  1.8601  0.8463  1.3753  0.8822  11.116  3.4496 9.4746  3.5091 1.641799       4.920789  
1 1 1 16 9  0  f 26.969  0.9880 7.3053  0.5313  7.3053  0.5313  7.3053  0.5313  26.969  0.9880 26.969  0.9880 0.000000       0.000000  
1 1 1 16 9  1  o 65.660  0.5599 43.119  0.7352  43.829  1.0534  42.445  1.0264  66.187  0.7958 65.134  0.7879 1.053185       1.119886  
1 1 1 16 9  2  o 49.220  0.6962 24.099  0.6829  25.974  1.0197  22.574  0.9196  50.944  1.0008 47.495  0.9681 3.449284       1.392438  
1 1 1 16 9  3  o 91.815  0.6428 84.355  1.1803  84.320  1.6612  84.391  1.6772  91.796  0.9049 91.834  0.9132 -0.3806305E-01 1.285558  
1 1 1 16 9  4  o 18.211  0.9459 3.3170  0.3441  3.0904  0.4780  3.5606  0.4957  17.566  1.3606 18.856  1.3145 -1.289984      1.891850  
1 1 1 16 9  5  o 54.403  0.5439 29.561  0.5905  28.874  0.8053  30.360  0.8685  53.722  0.7495 55.085  0.7883 -1.363426      1.087770  
1 1 1 16 9  6  o 26.090  0.7169 6.8581  0.3713  7.2865  0.5054  6.3560  0.5472  26.983  0.9365 25.198  1.0858 1.785196       1.433880  
1 1 1 16 9  7  o 43.558  0.5707 18.994  0.4953  19.104  0.6731  18.865  0.7316  43.696  0.7702 43.420  0.8424 0.2760811      1.141476  
1 1 1 16 9  8  o 75.770  0.6403 57.426  0.8979  57.377  1.0812  57.533  1.6120  75.730  0.7138 75.811  1.0632 -0.8141327E-01 1.280575  
1 1 1 16 9  9  o 102.188 0.8492 103.082 1.4925  101.697 1.7120  107.468 3.0465  100.812 0.8491 103.565 1.4708 -2.753250      1.698311  
1 1 1 16 9  10 o 64.557  0.7915 41.976  0.8601  42.191  0.9816  41.265  1.7854  64.937  0.7558 64.177  1.3910 0.7592163      1.583028  
1 1 1 16 9  11 o 58.377  0.6446 33.910  0.6712  33.671  0.7864  34.552  1.2883  58.012  0.6778 58.741  1.0966 -0.7292480     1.289161  
1 1 1 16 9  12 o 28.992  0.8504 8.4042  0.4296  8.3881  0.4974  8.4514  0.8524  28.950  0.8590 29.035  1.4678 -0.8496284E-01 1.700702  
1 1 1 16 9  13 o 50.392  0.6708 25.658  0.6158  26.007  0.7354  24.838  1.1266  50.982  0.7213 49.802  1.1311 1.179996       1.341507  
1 1 1 16 9  14 o 27.646  0.9409 7.7634  0.4555  7.8777  0.5309  7.4451  0.8862  28.052  0.9464 27.241  1.6266 0.8104630      1.881837  
1 1 1 16 9  15 o 18.135  1.4474 3.0010  0.4492  2.7486  0.5069  3.9228  0.9688  16.551  1.5315 19.719  2.4566 -3.168543      2.894826  
1 1 1 16 9  16 o 60.409  0.7730 36.072  0.7930  35.645  0.9046  37.488  1.6478  59.676  0.7580 61.141  1.3475 -1.464760      1.546049  
1 1 1 16 9  17 o 29.629  1.0902 8.9245  0.5585  9.0373  0.6466  8.5933  1.1084  30.033  1.0765 29.226  1.8963 0.8066998      2.180494  
1 1 1 16 9  18 o 27.188  1.1536 7.2901  0.5523  7.1408  0.6404  7.7237  1.0914  26.686  1.1998 27.689  1.9708 -1.003595      2.307278  
1 1 1 16 9  19 o 43.685  0.8062 19.610  0.6743  21.003  0.8574  17.351  1.0917  45.788  0.9362 41.581  1.3128 4.207489       1.612442  
1 1 1 16 9  20 o 40.473  0.9008 16.343  0.7250  15.601  0.9663  17.299  1.0968  39.434  1.2252 41.513  1.3210 -2.079620      1.801687  
1 1 1 16 9  21 o 57.625  0.7513 33.122  0.8380  32.577  1.0552  34.052  1.3788  57.009  0.9255 58.242  1.1837 -1.232983      1.502548  
1 1 1 16 9  22 o 8.6713  2.2440 0.6466  0.5056  0.7690  0.6411  0.4450  0.8226  8.9203  3.0185 8.4223  3.3213 0.4979353      4.488063  
1 1 1 16 9  23 o 25.784  1.2137 6.6926  0.6244  6.1240  0.8522  7.3515  0.9174  24.605  1.7318 26.964  1.7011 -2.358778      2.427499  
1 1 1 16 9  24 f 25.324  1.3098 6.4687  0.6613  7.1060  0.9821  5.9402  0.8944  26.457  1.8560 24.191  1.8486 2.265984       2.619598  
1 1 1 16 9  25 o 10.950  2.2290 1.2144  0.5133  0.8829  0.6568  1.7345  0.8227  9.3062  3.0552 12.594  3.2463 -3.288187      4.457910  
1 1 1 16 9  26 o 33.056  1.0790 11.020  0.6684  10.864  0.8116  11.349  1.1783  32.785  1.2378 33.327  1.7678 -0.5413971     2.158032  
1 1 1 16 9  27 f 28.734  1.6309 8.7443  0.7297  8.8334  0.8131  8.3759  1.6538  29.496  1.3784 27.971  2.9563 1.524462       3.261873  
1 1 1 16 9  28 o 28.789  1.0331 8.3354  0.5757  8.0144  0.7219  8.8961  0.9542  28.100  1.2844 29.478  1.6184 -1.377687      2.066183  
1 1 1 16 9  29 o 32.702  0.9682 10.820  0.6114  10.607  0.7674  11.191  1.0120  32.340  1.1864 33.064  1.5303 -0.7244148     1.936322  
1 1 1 16 9  30 o 5.4783  1.8055 -0.5591 0.4910  -0.2330 0.6870  -0.8997 0.7021  5.9651  2.6973 4.9915  2.4009 0.9736519      3.611009  
1 1 1 16 9  31 o 14.423  2.0203 2.5148  0.5535  3.0216  0.7206  1.7858  0.8642  16.784  2.1467 12.063  3.4231 4.721401       4.040555  
1 1 1 16 9  32 o 17.659  1.5104 3.3799  0.5319  3.5704  0.7418  3.1783  0.7630  18.234  2.0341 17.084  2.2332 1.150497       3.020730  
1 1 1 16 9  33 o 16.409  1.6208 2.9543  0.5276  2.4925  0.7245  3.4757  0.7697  14.961  2.4213 17.857  2.1553 -2.896085      3.241596  
1 1 1 16 9  34 o 6.4253  2.0055 0.0646  0.5100  0.2505  0.7076  -0.1364 0.7359  6.7760  2.9080 6.0746  2.7626 0.7013979      4.011030  
1 1 1 16 9  35 o 9.0644  2.2647 1.0487  0.5210  1.2553  0.7211  0.8231  0.7536  9.7874  3.2013 8.3413  3.2042 1.446094       4.529338  
1 1 1 16 9  36 o 10.798  2.3577 1.6649  0.6153  2.3786  0.8582  0.9100  0.8827  13.169  3.2695 8.4277  3.3979 4.741006       4.715476  
1 1 1 16 10 0  o 31.457  0.8846 9.9224  0.5556  9.9224  0.5556  9.9224  0.5556  31.457  0.8846 31.457  0.8846 0.000000       0.000000  
1 1 1 16 10 1  o 95.394  0.6552 91.068  1.2500  91.342  1.7696  90.796  1.7660  95.537  0.9261 95.251  0.9270 0.2860107      1.310399  
1 1 1 16 10 2  o 58.681  0.6819 34.452  0.7997  34.763  1.1546  34.164  1.1087  58.935  0.9795 58.427  0.9488 0.5084991      1.363731  
1 1 1 16 10 3  o 14.321  1.1322 2.0550  0.3219  1.7338  0.4458  2.4048  0.4652  13.150  1.6949 15.492  1.5016 -2.341319      2.264398  
1 1 1 16 10 4  o 127.478 0.8026 162.684 2.0461  163.826 2.9187  161.581 2.8692  127.917 1.1409 127.039 1.1293 0.8780060      1.605246  
1 1 1 16 10 5  o 82.330  0.6351 67.904  1.0442  66.227  1.5056  69.459  1.4496  81.347  0.9254 83.313  0.8700 -1.965385      1.270123  
1 1 1 16 10 6  o 45.842  0.6051 21.076  0.4549  21.112  0.5133  20.947  0.9821  45.941  0.5586 45.743  1.0735 0.1979637      1.210129  
1 1 1 16 10 7  o 108.222 0.7570 117.037 1.5517  116.607 1.9075  117.878 2.6678  107.946 0.8835 108.497 1.2294 -0.5506287     1.514000  
1 1 1 16 10 8  o 40.277  0.6365 15.938  0.3972  15.770  0.4385  16.706  0.9371  39.706  0.5522 40.848  1.1470 -1.142143      1.273045  
1 1 1 16 10 9  f 62.909  0.6147 39.472  0.6837  39.321  0.7975  39.892  1.3283  62.694  0.6360 63.124  1.0521 -0.4308891     1.229410  
1 1 1 16 10 10 o 15.098  1.8659 2.4168  0.3317  2.4363  0.3503  2.2482  1.0311  15.597  1.1229 14.599  3.5589 0.9982538      3.731810  
1 1 1 16 10 11 o 17.976  2.2768 4.7242  0.3946  4.9726  0.4113  1.8492  1.3991  22.288  0.9227 13.663  4.4592 8.625486       4.553688  
1 1 1 16 10 12 o 9.7157  1.9788 1.0517  0.3547  1.1603  0.3860  0.4623  0.8992  10.590  1.8903 8.8412  3.4770 1.749102       3.957661  
1 1 1 16 10 13 o 22.730  1.1754 4.9961  0.4089  4.8966  0.4490  5.4799  0.9899  22.114  1.0152 23.345  2.1202 -1.230854      2.350740  
1 1 1 16 10 14 o 62.133  0.7558 38.325  0.7847  38.047  0.8899  39.298  1.6632  61.659  0.7217 62.608  1.3282 -0.9492073     1.511627  
1 1 1 16 10 15 o 11.554  2.1670 1.2806  0.4384  1.1931  0.4931  1.6102  0.9573  10.668  2.3734 12.440  3.6264 -1.771627      4.334042  
1 1 1 16 10 16 o 60.109  0.7942 36.257  0.8388  36.312  0.9764  36.100  1.6389  60.227  0.8106 59.991  1.3660 0.2357635      1.588363  
1 1 1 16 10 17 o 28.170  1.1268 8.0135  0.5358  8.0496  0.6122  7.8953  1.1075  28.341  1.0801 27.998  1.9779 0.3434601      2.253561  
1 1 1 16 10 18 o 62.856  0.7134 39.543  0.8557  39.433  1.0610  39.749  1.4472  62.750  0.8454 62.962  1.1492 -0.2123528     1.426705  
1 1 1 16 10 19 o 31.114  0.9398 9.6671  0.5557  9.5589  0.6845  9.8765  0.9518  30.878  1.1084 31.351  1.5180 -0.4735012     1.879628  
1 1 1 16 10 20 o 18.467  1.3954 3.2968  0.4841  3.0422  0.5815  3.8712  0.8736  17.381  1.6729 19.553  2.2339 -2.172028      2.790796  
1 1 1 16 10 21 o 17.885  1.5436 3.4841  0.4933  3.8766  0.6002  2.6664  0.8662  19.619  1.5296 16.151  2.6816 3.467316       3.087220  
1 1 1 16 10 22 o 15.909  1.5974 2.3743  0.4877  1.8320  0.5980  3.4502  0.8424  13.415  2.2289 18.402  2.2889 -4.986206      3.194887  
1 1 1 16 10 23 o 28.342  1.0470 8.1830  0.5726  8.4154  0.7265  7.8019  0.9305  28.914  1.2563 27.769  1.6753 1.144686       2.094042  
1 1 1 16 10 24 o 27.601  1.2553 7.6828  0.6742  7.5258  0.8557  7.9400  1.0949  27.276  1.5685 27.927  1.9603 -0.6510162     2.510614  
1 1 1 16 10 25 o 9.3669  2.5525 0.6947  0.6782  0.5325  0.9657  0.8526  0.9526  8.9657  3.5787 9.7681  3.6407 -0.8023958     5.105079  
1 1 1 16 10 26 o 17.609  1.4803 3.1715  0.5004  3.0856  0.6223  3.3288  0.8418  17.352  1.7931 17.866  2.3558 -0.5142670     2.960589  
1 1 1 16 10 27 o 7.0849  2.1978 -0.0368 0.5674  0.0015  0.6918  -0.1155 0.9917  6.5999  2.8546 7.5699  3.3426 -0.9700699     4.395643  
1 1 1 16 10 28 o 26.256  1.1161 7.0809  0.5648  7.1523  0.7123  6.9601  0.9269  26.518  1.3431 25.993  1.7829 0.5248756      2.232247  
1 1 1 16 10 29 o 9.3059  2.2468 0.9433  0.5123  1.1544  0.6420  0.5734  0.8501  10.125  2.9758 8.4870  3.3670 1.637770       4.493605  
1 1 1 16 10 30 o 28.641  1.0731 8.4860  0.5904  8.4967  0.7399  8.4673  0.9793  28.799  1.2846 28.482  1.7192 0.3170986      2.146142  
1 1 1 16 10 31 o 18.237  1.4954 3.5394  0.5372  2.7933  0.7321  4.4103  0.7909  16.068  2.2779 20.405  1.9380 -4.336533      2.990795  
1 1 1 16 10 32 o 12.795  2.0482 1.9287  0.5130  1.5623  0.6889  2.3846  0.7686  11.345  2.9926 14.246  2.7972 -2.901371      4.096316  
1 1 1 16 10 33 o 7.6459  2.1608 0.5042  0.5052  0.2789  0.6902  0.7641  0.7415  6.9133  2.9155 8.3785  3.1898 -1.465185      4.321502  
1 1 1 16 10 34 o 8.6040  2.2007 0.8853  0.5173  1.2802  0.7018  0.4153  0.7656  9.9201  3.1521 7.2880  3.0719 2.632064       4.401347  
1 1 1 16 10 35 o 12.534  2.0691 2.0710  0.5393  2.7023  0.7382  1.3485  0.7897  15.194  2.4292 9.8734  3.3502 5.320375       4.138258  
1 1 1 16 10 36 o 10.446  2.4188 1.5665  0.6070  1.0409  0.8261  2.1835  0.8950  8.6836  3.3505 12.209  3.4895 -3.525490      4.837602  
1 1 1 16 11 0  o 54.534  1.0697 29.790  1.1657  29.790  1.1657  29.790  1.1657  54.534  1.0697 54.534  1.0697 0.000000       0.000000  
1 1 1 16 11 1  o 106.866 0.7056 114.310 1.5080  114.308 2.1358  114.312 2.1295  106.865 0.9993 106.867 0.9963 -0.2441406E-02 1.411144  
1 1 1 16 11 2  o 38.249  0.5456 14.629  0.4155  14.547  0.5608  14.728  0.6186  38.132  0.7353 38.366  0.8062 -0.2345352     1.091169  
1 1 1 16 11 3  o 57.189  0.5082 32.723  0.5812  32.777  0.8143  32.666  0.8298  57.238  0.7114 57.140  0.7261 0.9754944E-01  1.016467  
1 1 1 16 11 4  o 14.748  1.6495 2.2353  0.4703  1.8924  0.6693  2.5698  0.6611  13.496  2.5721 15.999  2.0661 -2.503349      3.299095  
1 1 1 16 11 5  o 102.633 0.8398 105.467 1.7238  104.901 2.4281  106.043 2.4476  102.355 1.1861 102.911 1.1892 -0.5553055     1.679570  
1 1 1 16 11 6  o 43.832  0.9674 19.643  0.7981  20.496  0.9875  18.035  1.3555  45.247  1.0912 42.418  1.5978 2.829418       1.934887  
1 1 1 16 11 7  o 33.001  0.9120 10.905  0.6019  10.633  0.8429  11.189  0.8597  32.581  1.2935 33.422  1.2861 -0.8413277     1.824082  
1 1 1 16 11 8  o 32.998  0.9912 10.959  0.6472  11.260  0.8615  10.570  0.9805  33.525  1.2848 32.470  1.5098 1.055252       1.982495  
1 1 1 16 11 9  o 32.592  1.0064 10.556  0.6496  10.030  0.8524  11.284  1.0034  31.636  1.3472 33.547  1.4955 -1.910982      2.012845  
1 1 1 16 11 10 o 67.357  0.9456 45.517  1.2684  44.847  1.8753  46.083  1.7221  66.893  1.4017 67.822  1.2696 -0.9292068     1.891182  
1 1 1 16 11 11 o 61.647  1.0334 38.085  1.2739  38.689  1.8206  37.506  1.7832  62.125  1.4652 61.169  1.4576 0.9560127      2.066755  
1 1 1 16 11 12 o 14.614  1.5373 2.3268  0.2721  2.3701  0.2901  2.0096  0.7852  15.387  0.9426 13.842  2.9266 1.544417       3.074651  
1 1 1 16 11 13 o 31.927  0.7909 10.086  0.4075  9.9995  0.4560  10.426  0.9078  31.610  0.7213 32.243  1.4077 -0.6331387     1.581703  
1 1 1 16 11 14 o 64.528  0.7628 41.999  0.8486  42.281  0.9794  41.150  1.6997  64.995  0.7534 64.061  1.3266 0.9345245      1.525628  
1 1 1 16 11 15 o 37.193  0.8931 14.210  0.5413  14.469  0.6120  13.281  1.1598  38.018  0.8049 36.368  1.5946 1.650097       1.786221  
1 1 1 16 11 16 o 75.429  0.7143 56.903  1.0238  56.689  1.2630  57.314  1.7484  75.244  0.8393 75.614  1.1561 -0.3702011     1.428632  
1 1 1 16 11 17 o 27.559  0.9633 7.4250  0.4686  7.2122  0.5429  8.0465  0.9277  26.828  1.0118 28.290  1.6396 -1.462017      1.926663  
1 1 1 16 11 18 o 33.309  0.8726 11.245  0.5193  11.389  0.6122  10.874  0.9807  33.719  0.9078 32.900  1.4905 0.8193893      1.745198  
1 1 1 16 11 19 f 35.370  0.8459 12.397  0.5463  12.177  0.6484  12.935  1.0142  34.860  0.9299 35.881  1.4133 -1.020374      1.691808  
1 1 1 16 11 20 o 14.768  1.8456 2.5971  0.4620  3.0613  0.5560  1.5613  0.8306  17.432  1.5948 12.105  3.3288 5.326429       3.691103  
1 1 1 16 11 21 o 20.169  1.2892 4.1163  0.4849  4.1197  0.5881  4.1090  0.8566  20.224  1.4541 20.115  2.1292 0.1089764      2.578363  
1 1 1 16 11 22 o 27.238  1.2009 7.7494  0.5812  8.0697  0.6886  6.9565  1.0834  28.324  1.2156 26.153  2.0714 2.171194       2.401730  
1 1 1 16 11 23 o 10.846  2.3027 0.9477  0.5249  0.4937  0.6192  2.1067  0.9894  7.8261  2.9316 13.867  3.5518 -6.040488      4.605387  
1 1 1 16 11 24 o 9.9325  2.1940 1.1079  0.5034  1.4043  0.5830  0.2396  0.9981  11.429  2.6074 8.4363  3.5292 2.992566       4.387960  
1 1 1 16 11 25 o 11.900  2.3540 1.5834  0.5906  1.2628  0.8557  1.8749  0.8161  10.808  3.4852 12.993  3.1652 -2.185382      4.707970  
1 1 1 16 11 26 o 6.2995  2.0323 -0.3817 0.5585  -0.1457 0.6858  -0.8464 0.9622  6.2588  2.7696 6.3401  2.9750 -0.8134747E-01 4.064631  
1 1 1 16 11 27 o 13.721  2.2351 1.8790  0.5742  1.3808  0.6891  3.0102  1.0384  11.104  3.0225 16.337  3.2934 -5.233350      4.470186  
1 1 1 16 11 28 o 7.1238  2.1054 0.2127  0.4849  0.2081  0.6051  0.2210  0.8109  6.7150  2.7745 7.5325  3.1676 -0.8174963     4.210886  
1 1 1 16 11 29 o 17.977  1.5216 3.3682  0.5288  3.2127  0.6615  3.6432  0.8798  17.529  1.8871 18.426  2.3874 -0.8976803     3.043128  
1 1 1 16 11 30 f 9.7064  2.2854 1.0054  0.5067  0.7305  0.6294  1.5118  0.8543  8.2957  2.9761 11.117  3.4690 -2.821446      4.570730  
1 1 1 16 11 31 o 20.367  1.3003 4.4282  0.5219  4.6875  0.6965  4.0963  0.7881  21.164  1.6456 19.569  2.0136 1.594824       2.600511  
1 1 1 16 11 32 o 9.4117  2.0600 0.9779  0.5119  1.7807  0.6986  0.0472  0.7522  12.188  2.9034 6.6358  2.9230 5.551769       4.119919  
1 1 1 16 11 33 o 11.090  2.2153 1.5625  0.5128  1.4278  0.7035  1.7151  0.7491  10.592  3.1157 11.589  3.1500 -0.9975204     4.430570  
1 1 1 16 11 34 o 8.6069  2.2378 0.8849  0.5089  0.6959  0.6885  1.1125  0.7555  7.9197  3.0581 9.2942  3.2679 -1.374567      4.475594  
1 1 1 16 11 35 o 14.061  2.2006 2.6476  0.6017  2.8880  0.8098  2.3513  0.8990  15.199  2.7662 12.922  3.4232 2.277306       4.401161  
1 1 1 16 11 36 o 7.0757  2.1031 0.2969  0.5526  1.0821  0.7996  -0.4209 0.7646  8.6718  3.3094 5.4795  2.5962 3.192263       4.206246  
1 1 1 16 12 0  o 110.631 1.0211 122.482 2.2589  122.482 2.2589  122.482 2.2589  110.631 1.0211 110.631 1.0211 0.000000       0.000000  
1 1 1 16 12 1  o 18.613  0.7372 3.4654  0.2739  3.4302  0.3747  3.5057  0.4013  18.512  1.0121 18.713  1.0721 -0.2013893     1.474410  
1 1 1 16 12 2  o 105.874 0.8434 112.242 1.7859  112.338 2.5263  112.147 2.5249  105.919 1.1926 105.829 1.1929 0.9008789E-01  1.686788  
1 1 1 16 12 3  o 24.341  1.0030 5.9215  0.4862  6.7259  0.7059  5.1956  0.6706  25.911  1.3622 22.770  1.4725 3.141119       2.005996  
1 1 1 16 12 4  o 56.332  0.7542 31.731  0.8447  31.430  1.1319  32.110  1.2689  56.034  1.0100 56.630  1.1203 -0.5967407     1.508390  
1 1 1 16 12 5  o 38.219  1.1496 14.627  0.8787  14.627  0.8787  ?       ?       38.219  1.1496 ?       ?      ?              ?         
1 1 1 16 12 6  o 37.855  0.8827 14.300  0.6632  13.932  0.8798  14.785  1.0092  37.296  1.1795 38.413  1.3136 -1.117046      1.765434  
1 1 1 16 12 7  o 74.609  0.8258 55.670  1.2178  55.204  1.6009  56.310  1.8760  74.248  1.0780 74.971  1.2512 -0.7220993     1.651560  
1 1 1 16 12 8  o 34.918  1.0350 12.233  0.7222  11.801  1.0291  12.651  1.0136  34.309  1.4998 35.527  1.4266 -1.218094      2.069925  
1 1 1 16 12 9  o 47.144  0.8628 22.204  0.8021  22.612  1.2480  21.917  1.0470  47.506  1.3135 46.783  1.1190 0.7231331      1.725570  
1 1 1 16 12 10 o 65.751  0.8480 42.931  1.0882  44.979  1.7595  41.662  1.3848  66.999  1.3130 64.502  1.0735 2.496933       1.696000  
1 1 1 16 12 11 o 12.283  2.9977 1.3407  0.8508  1.6867  1.4967  1.1756  1.0340  13.374  4.6095 11.193  3.8336 2.180403       5.995351  
1 1 1 16 12 12 o 19.626  2.3123 4.2165  0.7269  4.4182  0.8318  3.5648  1.4954  20.958  1.9845 18.294  4.1772 2.664093       4.624652  
1 1 1 16 12 13 o 34.570  1.1533 12.000  0.7972  11.989  1.1374  12.011  1.1178  34.552  1.6459 34.587  1.6159 -0.3473663E-01 2.306521  
1 1 1 16 12 14 o 12.236  1.9294 1.7868  0.3112  1.8682  0.3296  1.1176  0.9451  13.652  1.2072 10.821  3.6651 2.831153       3.858762  
1 1 1 16 12 15 o 43.027  0.7093 18.167  0.5121  17.859  0.5805  19.249  1.0875  42.242  0.6871 43.813  1.2411 -1.571030      1.418562  
1 1 1 16 12 16 o 58.364  0.6820 34.617  0.7176  35.283  0.8520  32.990  1.3309  59.369  0.7176 57.360  1.1601 2.009018       1.364099  
1 1 1 16 12 17 o 41.071  0.7991 16.678  0.6193  16.226  0.7542  17.615  1.0850  40.245  0.9370 41.898  1.2948 -1.652786      1.598254  
1 1 1 16 12 18 o 7.9698  2.1171 0.4456  0.4128  0.3746  0.4801  0.6465  0.8080  6.9374  2.5850 9.0023  3.3535 -2.064886      4.234169  
1 1 1 16 12 19 o 13.545  1.8068 1.8653  0.4307  1.8167  0.5054  1.9944  0.8234  13.411  1.8842 13.678  3.0834 -0.2672596     3.613551  
1 1 1 16 12 20 o 47.839  0.7633 22.889  0.6822  22.736  0.8270  23.213  1.2068  47.623  0.8683 48.054  1.2557 -0.4310989     1.526625  
1 1 1 16 12 21 o 5.8226  1.8976 -0.4261 0.4825  -0.1513 0.5612  -1.2039 0.9444  5.6996  2.5159 5.9456  2.8414 -0.2460032     3.795207  
1 1 1 16 12 22 o 17.688  1.9461 3.8194  0.5720  4.7389  0.7059  2.0613  0.9761  21.644  1.6307 13.731  3.5342 7.912795       3.892291  
1 1 1 16 12 23 o 25.873  1.0493 6.4420  0.5157  5.8029  0.6249  7.8079  0.9135  23.989  1.3024 27.757  1.6455 -3.768433      2.098569  
1 1 1 16 12 24 o 34.360  0.8755 11.945  0.5705  11.993  0.7039  11.853  0.9738  34.515  1.0198 34.205  1.4234 0.3097954      1.751015  
1 1 1 16 12 25 o 22.584  1.1806 5.1360  0.5130  4.9419  0.6379  5.4913  0.8630  22.050  1.4464 23.119  1.8664 -1.069069      2.361289  
1 1 1 16 12 26 o 8.3444  2.3263 0.4599  0.5822  0.8351  0.8575  0.1392  0.7928  9.3616  3.4613 7.3273  3.1091 2.034383       4.652611  
1 1 1 16 12 27 o 18.409  1.6996 3.3189  0.5840  2.9060  0.6936  4.3250  1.0827  16.706  2.0758 20.112  2.6916 -3.405441      3.399102  
1 1 1 16 12 28 o 33.430  0.9580 11.330  0.6070  11.169  0.7455  11.646  1.0454  33.186  1.1233 33.674  1.5523 -0.4878235     1.916090  
1 1 1 16 12 29 o 22.547  1.2468 5.0333  0.5405  4.3489  0.6628  6.3928  0.9341  20.459  1.6198 24.634  1.8960 -4.175554      2.493671  
1 1 1 16 12 30 o 7.5321  2.1465 0.4409  0.4970  0.5856  0.6227  0.1871  0.8247  7.7777  2.9343 7.2864  3.1337 0.4913049      4.293047  
1 1 1 16 12 31 o 14.563  1.9755 2.5356  0.5319  2.7012  0.6623  2.2345  0.8927  15.781  2.0984 13.345  3.3476 2.436132       3.950920  
1 1 1 16 12 32 o 10.698  2.2109 1.4059  0.5033  1.2076  0.6821  1.6428  0.7456  9.9090  3.1013 11.486  3.1519 -1.577191      4.421789  
1 1 1 16 12 33 o 6.7662  2.0307 0.1458  0.4995  -0.3299 0.6743  0.7242  0.7435  5.4765  2.5466 8.0559  3.1638 -2.579375      4.061349  
1 1 1 16 12 34 o 5.7600  1.9000 -0.3168 0.5282  -0.2644 0.6731  -0.4007 0.8519  5.5414  2.5643 5.9786  2.8043 -0.4372878     3.799943  
1 1 1 16 12 35 o 10.243  2.2312 1.4593  0.5847  2.2766  0.7995  0.5197  0.8573  13.024  3.1082 7.4631  3.2018 5.560576       4.462347  
1 1 1 16 13 0  o 41.363  0.7017 17.129  0.5801  17.129  0.5801  17.129  0.5801  41.363  0.7017 41.363  0.7017 0.000000       0.000000  
1 1 1 16 13 1  o 52.646  0.6812 27.758  0.7169  28.605  1.0095  26.897  1.0181  53.457  0.9442 51.834  0.9821 1.623215       1.362372  
1 1 1 16 13 2  o 73.920  0.7740 54.449  1.1287  53.154  1.4714  56.301  1.7595  72.864  1.0097 74.975  1.1734 -2.110924      1.547985  
1 1 1 16 13 3  o 33.086  0.8285 10.908  0.5468  10.141  0.7420  11.820  0.8090  31.820  1.1660 34.353  1.1775 -2.532618      1.657067  
1 1 1 16 13 4  o 56.720  0.7526 32.164  0.8480  31.786  1.1321  32.647  1.2798  56.346  1.0046 57.095  1.1208 -0.7491875     1.505136  
1 1 1 16 13 5  f 48.058  0.7904 22.874  0.7462  24.450  1.1878  21.846  0.9590  49.406  1.2021 46.711  1.0265 2.694263       1.580738  
1 1 1 16 13 6  o 26.194  1.1091 6.8294  0.5729  7.1779  0.8975  6.5897  0.7443  26.749  1.6776 25.640  1.4514 1.109085       2.218297  
1 1 1 16 13 7  o 67.351  0.8171 45.638  1.0877  43.982  1.6543  46.899  1.4436  66.261  1.2483 68.440  1.0547 -2.179260      1.634212  
1 1 1 16 13 8  o 21.526  1.3869 4.4988  0.5870  5.6665  0.9361  3.7419  0.7536  23.751  1.9706 19.301  1.9522 4.449722       2.773899  
1 1 1 16 13 9  o 41.815  0.8357 17.526  0.6983  16.701  0.9872  18.351  0.9878  40.829  1.2090 42.802  1.1540 -1.972446      1.671302  
1 1 1 16 13 10 o 19.681  1.5290 3.8577  0.5980  3.5437  0.7927  4.2722  0.9109  18.765  2.1123 20.597  2.2113 -1.832256      3.058038  
1 1 1 16 13 11 o 12.095  3.1890 1.1563  1.0392  1.4184  1.5066  0.9184  1.4352  12.735  4.6009 11.456  4.4171 1.278296       6.377991  
1 1 1 16 13 12 o 14.864  2.8300 2.3373  0.8162  2.3782  0.9776  2.2433  1.4832  15.000  3.3448 14.727  4.5660 0.2733927      5.660042  
1 1 1 16 13 13 o 56.042  0.8870 31.374  0.9759  32.090  1.5424  30.897  1.2603  56.559  1.3635 55.525  1.1349 1.034584       1.774043  
1 1 1 16 13 14 o 45.333  0.8631 20.609  0.7822  19.836  1.1020  21.394  1.1105  44.474  1.2389 46.192  1.2021 -1.717842      1.726231  
1 1 1 16 13 15 o 12.474  2.2561 1.6453  0.5678  1.8744  0.8099  1.4238  0.7962  13.304  3.0988 11.643  3.2797 1.660370       4.512125  
1 1 1 16 13 16 o 39.539  0.7433 15.560  0.4726  15.486  0.5287  15.853  1.0540  39.334  0.6720 39.744  1.3261 -0.4094353     1.486621  
1 1 1 16 13 17 o 15.520  1.4508 2.2476  0.3780  2.1078  0.4246  2.7806  0.8292  14.483  1.4661 16.557  2.5041 -2.073919      2.901693  
1 1 1 16 13 18 o 13.365  2.0226 1.7617  0.4275  1.7032  0.4722  2.0271  1.0064  12.991  1.8175 13.739  3.6139 -0.7478046     4.045200  
1 1 1 16 13 19 o 43.272  0.8642 18.440  0.6247  18.141  0.7071  19.504  1.3336  42.545  0.8310 43.999  1.5155 -1.454269      1.728420  
1 1 1 16 13 20 o 17.133  1.7806 3.1696  0.4824  3.2692  0.5491  2.8330  1.0095  18.003  1.5251 16.264  3.2180 1.738958       3.561111  
1 1 1 16 13 21 o 13.243  1.8614 1.9372  0.4363  2.0737  0.5185  1.6059  0.8074  14.301  1.8128 12.185  3.2517 2.116175       3.722857  
1 1 1 16 13 22 o 11.277  2.0738 1.3461  0.4491  1.3113  0.5430  1.4214  0.7990  11.077  2.5090 11.477  3.3026 -0.4002724     4.147542  
1 1 1 16 13 23 o 30.294  0.9445 9.5440  0.5315  10.067  0.6525  8.5117  0.9166  31.628  1.0315 28.959  1.5826 2.669247       1.889047  
1 1 1 16 13 24 o 13.406  1.8643 1.9611  0.4601  2.0327  0.5628  1.8168  0.7987  14.044  2.0037 12.767  3.1445 1.277685       3.728680  
1 1 1 16 13 25 o 19.398  1.3180 3.7390  0.4888  3.4464  0.5988  4.3239  0.8465  18.363  1.6303 20.433  2.0714 -2.070175      2.636034  
1 1 1 16 13 26 o 29.136  1.0523 8.6065  0.6069  8.2827  0.7967  9.0542  0.9367  28.523  1.3966 29.750  1.5743 -1.227272      2.104501  
1 1 1 16 13 27 o 9.9535  2.5283 1.0151  0.6263  0.9227  0.7904  1.1709  1.0265  9.4204  3.3395 10.487  3.7968 -1.066219      5.056515  
1 1 1 16 13 28 o 9.3487  2.3652 0.6203  0.5291  0.2110  0.6159  1.7733  1.0338  6.6777  2.7816 12.020  3.8262 -5.342175      4.730402  
1 1 1 16 13 29 o 15.448  1.7104 2.5118  0.5106  2.2572  0.6331  2.9857  0.8637  14.489  2.1847 16.407  2.6322 -1.917997      3.420739  
1 1 1 16 13 30 o 7.0644  2.1041 0.2732  0.4922  0.2790  0.6157  0.2631  0.8194  6.7576  2.7958 7.3711  3.1453 -0.6134992     4.208250  
1 1 1 16 13 31 o 14.422  1.9494 2.4221  0.5238  2.4479  0.6510  2.3747  0.8822  14.979  2.1729 13.864  3.2371 1.115221       3.898793  
1 1 1 16 13 32 o 7.4158  2.1678 0.4632  0.5102  0.4879  0.6359  0.4186  0.8548  7.2536  2.9008 7.5781  3.2223 -0.3245115     4.335674  
1 1 1 16 13 33 o 5.1763  1.7417 -0.7490 0.5016  -1.2123 0.6821  -0.2033 0.7402  4.3900  2.1624 5.9626  2.7308 -1.572567      3.483322  
1 1 1 16 13 34 o 19.845  1.5529 4.5184  0.6147  4.4883  0.8401  4.5531  0.9020  19.867  2.1142 19.822  2.2752 0.4508018E-01  3.105870  
1 1 1 16 13 35 o 9.4291  2.2455 1.2262  0.5210  0.7813  0.7063  1.7570  0.7716  7.8250  3.0802 11.033  3.2681 -3.208124      4.490923  
1 1 1 16 14 0  o 44.681  2.3105 20.184  2.0530  20.184  2.0530  20.184  2.0530  44.681  2.3105 44.681  2.3105 0.000000       0.000000  
1 1 1 16 14 1  o 80.521  1.1294 64.588  1.3437  64.378  1.4679  65.673  3.3388  80.198  0.9152 80.844  2.0650 -0.6456451     2.258706  
1 1 1 16 14 2  o 19.792  1.5523 3.8437  0.5090  3.7716  0.5739  4.1095  1.1020  19.397  1.4794 20.187  2.7295 -0.7905235     3.104666  
1 1 1 16 14 3  o 20.330  1.5580 3.8373  0.5955  3.2958  0.7105  5.1163  1.0919  18.115  1.9610 22.545  2.4215 -4.430126      3.115938  
1 1 1 16 14 4  o 35.655  0.8352 12.753  0.5889  12.594  0.9000  12.872  0.7789  35.456  1.2692 35.854  1.0862 -0.3979912     1.670483  
1 1 1 16 14 5  f 14.579  1.7761 2.2229  0.4866  3.2914  0.7102  1.2771  0.6682  18.102  1.9615 11.055  2.9616 7.047442       3.552269  
1 1 1 16 14 6  o 53.471  0.7351 28.591  0.7853  29.391  1.1438  27.878  1.0800  54.177  1.0556 52.766  1.0234 1.411049       1.470265  
1 1 1 16 14 7  o 68.680  0.7557 47.237  1.0379  47.016  1.4568  47.465  1.4791  68.517  1.0631 68.842  1.0743 -0.3254166     1.511353  
1 1 1 16 14 8  o 47.403  0.8445 22.604  0.7975  24.105  1.1068  20.982  1.1502  49.051  1.1282 45.754  1.2570 3.297058       1.689031  
1 1 1 16 14 9  o 73.208  0.9065 53.687  1.3263  54.754  1.9182  52.711  1.8358  73.901  1.2978 72.514  1.2658 1.387482       1.812918  
1 1 1 16 14 10 o 28.844  1.2204 8.3722  0.7026  8.1005  1.0166  8.6207  0.9720  28.390  1.7904 29.298  1.6589 -0.9077339     2.440748  
1 1 1 16 14 11 o 35.127  1.4898 12.221  0.8378  12.777  1.8894  12.085  0.9347  35.540  2.6581 34.713  1.3464 0.8275261      2.979655  
1 1 1 16 14 12 f 11.303  2.6256 1.0911  0.7526  0.2030  1.0484  2.0353  1.0810  8.7389  3.6339 13.866  3.7906 -5.127481      5.251126  
1 1 1 16 14 13 o 8.5757  2.2461 0.4768  0.5497  -0.0860 0.7886  1.0087  0.7666  7.0428  3.0470 10.109  3.3009 -3.065807      4.492238  
1 1 1 16 14 14 o 14.022  2.0894 2.0662  0.5786  1.5849  0.8261  2.5296  0.8106  12.245  3.2987 15.799  2.5652 -3.554127      4.178718  
1 1 1 16 14 15 o 52.617  0.9084 27.742  0.9406  27.997  1.4707  27.565  1.2235  52.806  1.3926 52.429  1.1668 0.3774834      1.816799  
1 1 1 16 14 16 o 33.072  1.2314 11.014  0.8137  11.652  1.1600  10.397  1.1418  34.019  1.7049 32.125  1.7771 1.893620       2.462727  
1 1 1 16 14 17 o 21.106  1.2720 4.2249  0.3777  4.1209  0.4063  4.8883  1.0261  20.271  1.0020 21.941  2.3383 -1.669559      2.543919  
1 1 1 16 14 18 o 46.006  0.8144 20.355  0.5803  19.858  0.6387  22.708  1.3889  44.525  0.7172 47.488  1.4623 -2.963005      1.628741  
1 1 1 16 14 19 o 31.591  0.8653 9.9171  0.4767  9.7962  0.5508  10.278  0.9510  31.254  0.8812 31.928  1.4893 -0.6736794     1.730517  
1 1 1 16 14 20 o 13.386  1.7324 1.7425  0.4121  1.5784  0.4822  2.1868  0.7937  12.466  1.9341 14.307  2.8748 -1.841441      3.464867  
1 1 1 16 14 21 o 8.9877  2.0979 0.7351  0.4075  0.5999  0.4840  1.0647  0.7555  7.8264  2.6227 10.149  3.2751 -2.322721      4.195799  
1 1 1 16 14 22 f 28.157  0.9645 8.1113  0.4990  8.2712  0.6009  7.7562  0.8953  28.670  1.0480 27.644  1.6194 1.025923       1.928922  
1 1 1 16 14 23 o 14.001  1.7969 2.1244  0.4531  2.1905  0.5488  1.9829  0.8031  14.613  1.8779 13.388  3.0642 1.224257       3.593827  
1 1 1 16 14 24 o 33.548  0.8806 10.935  0.5533  10.156  0.6635  12.713  1.0026  31.728  1.0456 35.369  1.4173 -3.640718      1.761245  
1 1 1 16 14 25 o 12.588  1.9289 1.5941  0.4604  1.1427  0.5675  2.4630  0.7873  10.170  2.7315 15.005  2.7241 -4.834309      3.857710  
1 1 1 16 14 26 o 8.8074  1.8625 0.7836  0.4613  1.5045  0.5725  -0.5515 0.7791  11.702  2.5183 5.9129  2.7448 5.788822       3.725013  
1 1 1 16 14 27 o 14.941  2.5751 2.6730  0.7603  2.7132  1.1345  2.6402  1.0244  14.947  3.7884 14.935  3.4889 0.1144886E-01  5.150223  
1 1 1 16 14 28 o 13.019  2.2902 1.8469  0.5369  1.6198  0.6217  2.5133  1.0648  11.889  2.6787 14.148  3.7153 -2.259323      4.580310  
1 1 1 16 14 29 o 15.934  1.8306 3.0557  0.5168  3.5822  0.6510  2.1582  0.8499  18.471  1.7621 13.397  3.2093 5.073655       3.661237  
1 1 1 16 14 30 o 10.716  2.1144 1.4884  0.5046  1.8885  0.6326  0.7888  0.8366  12.793  2.5629 8.6395  3.3638 4.153068       4.228873  
1 1 1 16 14 31 o 8.5216  2.0363 0.7919  0.5045  1.4094  0.6304  -0.3079 0.8413  10.776  2.8721 6.2674  2.8874 4.508393       4.072619  
1 1 1 16 14 32 o 17.025  1.6795 3.2974  0.5405  3.2599  0.6667  3.3693  0.9232  17.248  1.9328 16.802  2.7472 0.4461422      3.359005  
1 1 1 16 14 33 o 8.9034  2.4252 0.9846  0.5691  0.8871  0.6741  1.2268  1.0621  8.4128  3.0738 9.3939  3.7520 -0.9811296     4.850331  
1 1 1 16 14 34 o 6.2734  1.9860 0.0111  0.5288  0.4001  0.7470  -0.3798 0.7488  6.9922  2.9939 5.5545  2.6101 1.437707       3.971910  
1 1 1 16 15 0  o 28.672  3.1240 8.5579  1.7542  8.5579  1.7542  8.5579  1.7542  28.672  3.1240 28.672  3.1240 0.000000       0.000000  
1 1 1 16 15 1  o 37.955  1.2885 14.474  0.5152  14.476  0.5357  14.455  1.8778  38.035  0.7043 37.875  2.4790 0.1606369      2.577082  
1 1 1 16 15 2  o 35.023  1.0289 12.615  0.5500  12.795  0.6085  11.812  1.2849  35.754  0.8510 34.292  1.8735 1.461952       2.057743  
1 1 1 16 15 3  o 38.724  0.9898 15.342  0.6320  15.588  0.7173  14.489  1.3361  39.460  0.9089 37.988  1.7586 1.472435       1.979588  
1 1 1 16 15 4  o 27.139  1.6998 8.0339  0.6098  8.2607  0.6571  6.6270  1.6367  28.716  1.1442 25.563  3.2014 3.152672       3.399693  
1 1 1 16 15 5  o 91.270  1.2683 84.315  2.1006  85.199  2.5001  82.191  3.8740  92.181  1.3561 90.359  2.1437 1.821396       2.536574  
1 1 1 16 15 6  o 61.386  0.8452 37.761  1.0371  37.824  1.4914  37.701  1.4432  61.434  1.2138 61.338  1.1765 0.9594345E-01  1.690388  
1 1 1 16 15 7  o 41.279  0.9236 17.078  0.7621  17.288  1.0986  16.883  1.0580  41.523  1.3229 41.036  1.2891 0.4863396      1.847120  
1 1 1 16 15 8  o 79.515  0.9192 63.378  1.4615  62.313  2.0469  64.485  2.0875  78.834  1.2982 80.196  1.3015 -1.361862      1.838303  
1 1 1 16 15 9  o 15.770  1.8732 2.5119  0.5745  2.9028  0.8812  2.2228  0.7577  16.945  2.6003 14.596  2.6969 2.348547       3.746345  
1 1 1 16 15 10 o 24.318  1.2162 5.9717  0.5882  5.2953  0.8377  6.6293  0.8260  22.946  1.8254 25.690  1.6076 -2.744553      2.432383  
1 1 1 16 15 11 o 59.800  1.1766 35.907  1.1635  36.012  2.4867  35.878  1.3165  59.769  2.0803 59.831  1.1002 -0.6148529E-01 2.353266  
1 1 1 16 15 12 o 11.518  3.1760 0.8302  1.0757  0.2950  1.5167  1.3718  1.5258  10.433  4.3566 12.604  4.6226 -2.171678      6.351995  
1 1 1 16 15 13 o 45.907  0.9878 21.063  0.9049  22.760  1.3341  19.616  1.2315  47.612  1.4010 44.202  1.3930 3.409843       1.975677  
1 1 1 16 15 14 o 13.193  2.2582 1.7135  0.6569  2.9734  0.9726  0.6566  0.8908  17.097  2.8445 9.2890  3.5081 7.807590       4.516424  
1 1 1 16 15 15 o 51.910  0.9871 27.069  1.0242  27.274  1.4763  26.879  1.4222  52.096  1.4169 51.725  1.3748 0.3707924      1.974268  
1 1 1 16 15 16 o 14.199  2.2883 2.1114  0.6329  1.7561  0.8359  2.5888  0.9688  12.811  3.2547 15.586  3.2176 -2.775356      4.576668  
1 1 1 16 15 17 o 18.651  1.1615 3.3350  0.2671  3.2896  0.2818  3.7379  0.8398  18.119  0.7776 19.182  2.1890 -1.063171      2.322978  
1 1 1 16 15 18 o 44.282  0.7237 20.113  0.5440  20.512  0.6256  18.875  1.1016  45.250  0.6913 43.315  1.2717 1.934921       1.447418  
1 1 1 16 15 19 o 41.060  0.7388 16.866  0.5239  16.797  0.6036  17.078  1.0547  40.937  0.7372 41.183  1.2805 -0.2462654     1.477574  
1 1 1 16 15 20 o 13.685  1.6691 1.8871  0.3881  1.8183  0.4474  2.0964  0.7805  13.398  1.6696 13.973  2.8907 -0.5747175     3.338263  
1 1 1 16 15 21 o 26.419  0.9527 6.9023  0.4551  6.7110  0.5356  7.3998  0.8636  25.828  1.0368 27.011  1.5986 -1.182470      1.905368  
1 1 1 16 15 22 o 19.206  1.2859 3.9214  0.4423  4.1329  0.5292  3.4307  0.8059  20.206  1.3094 18.206  2.2134 2.000334       2.571734  
1 1 1 16 15 23 o 17.190  1.4408 3.1474  0.4496  3.2984  0.5420  2.8142  0.8050  17.998  1.5056 16.383  2.4570 1.615566       2.881599  
1 1 1 16 15 24 o 9.7142  2.1089 1.0368  0.4381  1.0898  0.5357  0.9297  0.7615  9.9551  2.6448 9.4733  3.2857 0.4817877      4.217894  
1 1 1 16 15 25 f 5.8561  1.8508 -0.1735 0.4403  0.0498  0.5396  -0.6186 0.7618  5.9820  2.5524 5.7303  2.6809 0.2517200      3.701616  
1 1 1 16 15 26 o 21.547  1.2286 4.8176  0.5033  4.8551  0.6242  4.7479  0.8509  21.782  1.4329 21.312  1.9963 0.4692211      2.457279  
1 1 1 16 15 27 o 7.7969  2.4069 0.0438  0.7350  -0.5629 1.0759  0.5748  1.0065  6.9187  3.2171 8.6751  3.5811 -1.756341      4.813900  
1 1 1 16 15 28 o 9.8536  2.1765 0.9429  0.5289  0.2331  0.6889  1.9618  0.8255  6.9405  2.9192 12.767  3.2290 -5.826348      4.352976  
1 1 1 16 15 29 o 9.0408  2.2342 0.9513  0.4857  0.9776  0.5990  0.9008  0.8300  9.1045  2.9141 8.9770  3.3874 0.1274824      4.468378  
1 1 1 16 15 30 o 9.8530  2.2822 1.1231  0.4979  0.9342  0.6128  1.4900  0.8541  8.9036  2.9512 10.802  3.4819 -1.898840      4.564306  
1 1 1 16 15 31 o 8.8232  2.1400 0.6200  0.5006  -0.0512 0.6192  1.8868  0.8507  5.7882  2.5914 11.858  3.4062 -6.069890      4.279914  
1 1 1 16 15 32 o 10.758  2.4487 1.4227  0.5437  1.2018  0.6323  2.0495  1.0649  9.7210  2.9746 11.795  3.8904 -2.074288      4.897303  
1 1 1 16 15 33 o 19.005  1.7827 4.2047  0.6115  4.0507  0.7239  4.5882  1.1424  19.092  1.8959 18.917  3.0195 0.1752129      3.565361  
1 1 1 16 15 34 o 6.8408  1.9998 0.4508  0.4665  0.7169  0.5991  0.0411  0.7435  7.5463  2.8689 6.1353  2.7866 1.411036       3.999504  
1 1 1 16 16 2  o 24.809  1.0137 6.1645  0.5030  6.1645  0.5030  ?       ?       24.809  1.0137 ?       ?      ?              ?         
1 1 1 16 16 3  o 48.904  0.9060 23.947  0.8862  23.947  0.8862  ?       ?       48.904  0.9060 ?       ?      ?              ?         
1 1 1 16 16 4  o 23.380  1.3693 5.4820  0.6402  5.4820  0.6402  ?       ?       23.380  1.3693 ?       ?      ?              ?         
1 1 1 16 16 5  o 24.157  2.2154 6.7122  0.6599  6.9646  0.7100  5.1119  1.7879  26.353  1.3472 21.962  4.2210 4.390955       4.430772  
1 1 1 16 16 6  o 8.2225  2.4657 0.1992  0.6204  0.4726  0.6797  -1.1667 1.5191  8.0654  3.0589 8.3796  3.8679 -0.3142548     4.931299  
1 1 1 16 16 7  o 23.939  1.9787 6.1721  0.6733  6.3434  0.7356  5.2870  1.6721  25.141  1.4629 22.737  3.6771 2.404015       3.957400  
1 1 1 16 16 8  o 70.606  1.2593 48.468  1.5083  47.063  1.7134  53.304  3.1787  68.508  1.2505 72.703  2.1861 -4.195313      2.518507  
1 1 1 16 16 9  o 12.261  2.0468 1.4615  0.6064  0.0080  0.8579  2.9129  0.8573  7.5562  3.2210 16.966  2.5265 -9.409572      4.093659  
1 1 1 16 16 10 o 41.746  0.9857 17.472  0.8223  18.032  1.1933  16.967  1.1348  42.380  1.4078 41.113  1.3801 1.267403       1.971452  
1 1 1 16 16 11 o 20.401  2.4105 4.5605  0.8107  3.8947  1.6025  4.7894  0.9398  19.020  4.3115 21.781  2.1573 -2.761190      4.821085  
1 1 1 16 16 12 o 22.083  2.3803 5.2125  0.9765  5.6818  1.2486  4.4735  1.5669  23.666  2.6380 20.501  3.9630 3.164883       4.760685  
1 1 1 16 16 13 o 12.142  2.2464 1.4305  0.6033  0.5448  0.8054  2.5621  0.9105  8.6895  3.3198 15.594  3.0273 -6.904413      4.492857  
1 1 1 16 16 14 o 8.1211  2.2736 0.3732  0.5520  0.5270  0.7863  0.2237  0.7751  8.5552  3.2768 7.6869  3.1528 0.8682365      4.547198  
1 1 1 16 16 15 o 37.367  0.9600 14.032  0.7171  14.326  1.0337  13.759  0.9955  37.742  1.3694 36.991  1.3457 0.7510605      1.919909  
1 1 1 16 16 16 o 11.728  2.3324 1.4610  0.5706  1.6283  0.8270  1.3089  0.7884  12.317  3.2926 11.140  3.3044 1.176857       4.664819  
1 1 1 16 16 17 o 28.686  1.1337 8.3032  0.6498  8.4571  0.9437  8.1644  0.8960  28.934  1.6307 28.438  1.5754 0.4954357      2.267440  
1 1 1 16 16 18 o 18.980  1.1104 3.4220  0.3007  3.3338  0.3243  3.9628  0.8031  18.228  0.8897 19.733  2.0349 -1.504948      2.220861  
1 1 1 16 16 19 o 37.432  0.7641 14.475  0.4826  14.829  0.5543  13.363  0.9812  38.462  0.7205 36.401  1.3478 2.060905       1.528292  
1 1 1 16 16 20 o 11.834  1.8160 1.3362  0.3699  1.1691  0.4227  1.8826  0.7643  10.513  2.0843 13.156  2.9744 -2.642797      3.632032  
1 1 1 16 16 21 o 25.248  0.9750 6.3747  0.4344  6.2788  0.5052  6.6467  0.8512  24.967  1.0118 25.529  1.6670 -0.5626984     1.950046  
1 1 1 16 16 22 o 10.114  2.0554 1.0979  0.4064  1.0881  0.4754  1.1245  0.7832  10.011  2.4016 10.217  3.3363 -0.2060699     4.110796  
1 1 1 16 16 23 o 10.302  2.0582 1.1352  0.4169  1.0781  0.4980  1.2688  0.7620  9.9247  2.5067 10.679  3.2651 -0.7541513     4.116330  
1 1 1 16 16 24 o 9.0711  2.0657 0.9084  0.4282  1.0611  0.5194  0.5847  0.7564  9.8101  2.6037 8.3322  3.2078 1.477877       4.131489  
1 1 1 16 16 25 f 12.641  1.9206 1.7158  0.4508  1.5721  0.5517  2.0044  0.7820  11.993  2.3850 13.290  3.0112 -1.297195      3.841274  
1 1 1 16 16 26 f 13.761  1.8755 2.3957  0.4679  2.9762  0.5820  1.3345  0.7869  16.900  1.7218 10.622  3.3324 6.277981       3.750963  
1 1 1 16 16 27 o 9.4917  2.4773 0.9578  0.6125  0.7531  0.7858  1.2748  0.9778  8.6275  3.2841 10.356  3.7099 -1.728321      4.954661  
1 1 1 16 16 28 o 9.8110  2.4143 1.1561  0.5818  1.1378  0.8282  1.1740  0.8176  9.7517  3.4223 9.8704  3.4064 -0.1186790     4.828610  
1 1 1 16 16 29 o 25.965  1.1193 6.7376  0.5569  5.9914  0.6812  8.2415  0.9670  24.016  1.4181 27.913  1.7322 -3.896147      2.238662  
1 1 1 16 16 30 o 9.8033  2.2110 1.0290  0.4918  0.5674  0.6046  1.9320  0.8457  7.4493  2.8680 12.157  3.3658 -4.707943      4.422007  
1 1 1 16 16 31 o 8.2956  2.2468 0.8123  0.5262  0.9946  0.6118  0.2938  1.0318  8.9378  2.9488 7.6534  3.3906 1.284321       4.493519  
1 1 1 16 16 32 o 6.8397  2.1471 0.2275  0.5525  0.2864  0.6510  0.0758  1.0447  6.5534  2.8002 7.1260  3.2555 -0.5725532     4.294119  
1 1 1 16 16 33 o 4.9651  1.7057 -0.7308 0.4881  -0.7864 0.5963  -0.6181 0.8494  4.3652  2.1260 5.5651  2.6679 -1.199806      3.411442  
1 1 1 16 17 0  o 14.803  5.7883 3.0635  1.6311  3.0635  1.6311  3.0635  1.6311  14.803  5.7883 14.803  5.7883 0.000000       0.000000  
1 1 1 16 17 1  o 40.134  1.8492 16.263  1.4805  14.699  2.0513  17.964  2.1389  38.110  2.6913 42.158  2.5367 -4.048203      3.698421  
1 1 1 16 17 2  o 71.905  1.1798 51.979  1.2392  51.995  1.3513  51.894  3.1073  72.055  0.9377 71.756  2.1652 0.2989273      2.359517  
1 1 1 16 17 3  o 48.913  1.2398 23.338  0.7591  23.142  0.8032  24.979  2.3228  48.077  0.8354 49.748  2.3346 -1.671028      2.479515  
1 1 1 16 17 4  o 70.985  1.1806 50.062  1.1946  49.820  1.2940  51.457  3.1086  70.531  0.9173 71.438  2.1757 -0.9069214     2.361201  
1 1 1 16 17 5  o 15.939  2.4423 1.8315  0.5373  1.5450  0.5694  4.1617  1.6238  12.157  2.4277 19.722  4.2385 -7.565178      4.884572  
1 1 1 16 17 6  o 60.693  1.1778 37.300  0.9897  37.407  1.0677  36.650  2.6369  61.117  0.8735 60.269  2.1876 0.8480797      2.355591  
1 1 1 16 17 7  o 24.631  1.9339 6.7027  0.6158  6.8959  0.6615  5.4494  1.6851  26.219  1.2615 23.044  3.6562 3.175341       3.867758  
1 1 1 16 17 8  o 55.866  1.3085 30.265  1.2850  29.068  1.4823  33.884  2.5776  53.811  1.3773 57.920  2.2252 -4.108437      2.616936  
1 1 1 16 17 9  o 32.553  1.1730 10.168  0.6949  9.5384  0.8154  11.839  1.3284  30.829  1.3224 34.277  1.9378 -3.447790      2.345999  
1 1 1 16 17 10 o 16.960  1.9060 2.8097  0.6176  2.5715  0.7549  3.2921  1.0742  15.943  2.3675 17.977  2.9878 -2.034541      3.812071  
1 1 1 16 17 11 o 24.639  1.6935 6.1953  0.8272  5.3524  1.1840  6.9993  1.1563  22.964  2.5778 26.314  2.1971 -3.349600      3.387099  
1 1 1 16 17 12 o 20.660  1.9517 4.3347  0.8039  4.8409  1.1741  3.8879  1.1030  21.800  2.6930 19.519  2.8255 2.281347       3.903300  
1 1 1 16 17 13 o 16.546  1.8277 2.8625  0.5620  4.1729  0.8282  1.7441  0.7651  20.305  2.0395 12.787  3.0337 7.517930       3.655483  
1 1 1 16 17 14 o 37.006  0.9483 13.789  0.7009  13.384  1.0074  14.170  0.9758  36.471  1.3811 37.540  1.2997 -1.069172      1.896505  
1 1 1 16 17 15 o 10.847  2.3462 1.2325  0.5568  1.1437  0.7944  1.3182  0.7806  10.536  3.3540 11.158  3.2817 -0.6214399     4.692451  
1 1 1 16 17 16 o 42.465  1.0596 17.906  0.8567  19.130  1.4761  17.284  1.0519  43.488  1.6971 41.441  1.2692 2.046982       2.119203  
1 1 1 16 17 17 o 6.7891  2.0978 -0.1395 0.5460  -0.3937 0.7948  0.0877  0.7514  6.3904  2.8948 7.1878  3.0371 -0.7973781     4.195672  
1 1 1 16 17 18 o 7.0385  2.1266 0.0037  0.5339  0.2121  0.7720  -0.1875 0.7393  7.5653  3.1304 6.5116  2.8792 1.053758       4.253188  
1 1 1 16 17 19 o 25.360  0.9133 6.3203  0.3539  6.2271  0.3889  6.7679  0.8524  24.910  0.7807 25.810  1.6513 -0.9005527     1.826584  
1 1 1 16 17 20 o 20.514  1.1566 4.5899  0.3840  4.8375  0.4381  3.7692  0.7975  21.915  0.9995 19.114  2.0862 2.800615       2.313286  
1 1 1 16 17 21 o 14.608  1.4767 2.0683  0.3845  1.9131  0.4445  2.5293  0.7662  13.687  1.6236 15.529  2.4670 -1.841441      2.953322  
1 1 1 16 17 22 o 7.1368  2.0089 0.1907  0.3927  -0.0039 0.4572  0.7372  0.7663  5.4117  2.3305 8.8619  3.2729 -3.450144      4.017825  
1 1 1 16 17 23 o 32.204  0.8853 10.903  0.5167  11.495  0.6225  9.5934  0.9265  33.768  0.9217 30.641  1.5118 3.126371       1.770614  
1 1 1 16 17 24 o 31.718  0.9170 10.380  0.5339  10.603  0.6431  9.8851  0.9575  32.391  0.9927 31.046  1.5420 1.344692       1.833948  
1 1 1 16 17 25 o 6.3868  1.9464 0.0895  0.4367  0.1972  0.5293  -0.1404 0.7732  6.2770  2.5943 6.4966  2.9024 -0.2195544     3.892844  
1 1 1 16 17 26 o 7.2698  2.0780 0.3899  0.4474  0.3823  0.5474  0.4051  0.7763  6.8872  2.7116 7.6524  3.1497 -0.7652245     4.156071  
1 1 1 16 17 27 o 9.0702  2.3745 0.8339  0.5227  0.7085  0.6123  1.1704  1.0032  8.1465  2.9342 9.9938  3.7340 -1.847317      4.748922  
1 1 1 16 17 28 o 6.8492  2.1153 -0.1528 0.5889  0.6449  0.8504  -0.8875 0.8162  8.2861  3.3376 5.4122  2.5997 2.873840       4.230541  
1 1 1 16 17 29 o 10.527  2.3273 1.4118  0.5393  1.4162  0.6955  1.4050  0.8540  10.650  3.0868 10.405  3.4839 0.2452602      4.654648  
1 1 1 16 17 30 o 8.7382  2.3069 0.9612  0.5375  1.1081  0.6196  0.5145  1.0807  9.3640  2.9603 8.1123  3.5388 1.251723       4.613711  
1 1 1 16 17 31 o 6.9320  2.1829 0.1546  0.5543  0.0237  0.6555  0.4828  1.0385  6.0110  2.6793 7.8530  3.4469 -1.841988      4.365798  
1 1 1 16 17 32 o 9.7377  2.2748 1.0922  0.5083  0.6031  0.6134  2.1639  0.9080  7.3134  2.8732 12.162  3.5275 -4.848714      4.549532  
1 1 1 16 18 0  o 33.751  1.9915 11.553  1.3345  11.553  1.3345  11.553  1.3345  33.751  1.9915 33.751  1.9915 0.000000       0.000000  
1 1 1 16 18 1  o 41.269  1.2423 17.131  1.0225  18.877  1.4655  15.475  1.4274  43.326  1.6912 39.211  1.8202 4.115234       2.484607  
1 1 1 16 18 2  o 29.264  1.0998 7.7350  0.3976  7.5196  0.4181  9.7673  1.2842  27.406  0.7628 31.122  2.0631 -3.715918      2.199595  
1 1 1 16 18 3  o 19.786  1.6280 3.6598  0.5550  3.4012  0.6300  4.5563  1.1731  18.388  1.7131 21.184  2.7689 -2.795229      3.256014  
1 1 1 16 18 4  o 39.772  0.9924 16.550  0.6121  16.969  0.6825  14.826  1.3843  41.165  0.8289 38.378  1.8035 2.786644       1.984861  
1 1 1 16 18 5  o 19.325  1.8173 4.3205  0.4999  4.6125  0.5579  3.1298  1.1265  21.440  1.3011 17.210  3.3937 4.230206       3.634600  
1 1 1 16 18 6  o 26.948  1.2854 7.3348  0.5610  7.3518  0.6304  7.2702  1.2295  27.077  1.1641 26.819  2.2922 0.2575645      2.570868  
1 1 1 16 18 7  f 15.158  2.4623 2.0267  0.5467  1.8787  0.5870  2.9961  1.5027  13.641  2.1514 16.674  4.4299 -3.032758      4.924663  
1 1 1 16 18 8  o 42.431  1.3811 17.809  0.9538  17.566  1.0697  18.750  2.1069  41.838  1.2783 43.024  2.4485 -1.185753      2.762111  
1 1 1 16 18 9  o 26.416  1.7645 7.1139  0.6566  7.1284  0.7110  7.0299  1.7112  26.643  1.3343 26.188  3.2671 0.4552841      3.529067  
1 1 1 16 18 10 o 16.522  2.1102 2.9887  0.6151  3.2089  0.7394  2.4943  1.1081  17.813  2.0756 15.230  3.6748 2.582826       4.220449  
1 1 1 16 18 11 o 15.184  2.5183 2.4875  0.7523  2.6294  1.0454  2.3351  1.0833  15.659  3.4320 14.710  3.6863 0.9490318      5.036596  
1 1 1 16 18 12 o 22.824  2.0599 5.1600  0.9002  6.0107  1.5555  4.7316  1.1039  24.120  3.2246 21.528  2.5639 2.592012       4.119716  
1 1 1 16 18 13 o 23.317  1.4619 5.6657  0.6250  5.9140  0.7569  5.1336  1.1080  24.216  1.5627 22.419  2.4710 1.796185       2.923734  
1 1 1 16 18 14 o 18.046  1.7618 3.1907  0.6017  2.9176  0.7275  3.7816  1.0702  16.931  2.1485 19.161  2.7927 -2.229599      3.523530  
1 1 1 16 18 15 o 11.343  2.4156 1.4019  0.6242  1.8292  0.7991  0.7330  0.9999  13.012  3.1087 9.6744  3.6981 3.337669       4.831172  
1 1 1 16 18 16 o 8.4825  2.1990 0.4114  0.5407  1.1670  0.7932  -0.2445 0.7390  10.565  3.3503 6.4003  2.8491 4.164344       4.397950  
1 1 1 16 18 17 o 17.114  1.6772 2.9983  0.5696  3.5508  0.8352  2.5176  0.7789  18.606  2.2443 15.622  2.4930 2.984672       3.354439  
1 1 1 16 18 18 o 7.0848  2.1132 0.0060  0.5288  0.4527  0.7741  -0.3848 0.7242  8.1504  3.2195 6.0193  2.7383 2.131123       4.226482  
1 1 1 16 18 19 o 15.246  1.4780 2.7275  0.2676  2.8244  0.2864  2.0623  0.7506  16.760  0.8545 13.732  2.8297 3.028297       2.955925  
1 1 1 16 18 20 o 12.682  1.6064 1.3929  0.3357  1.1620  0.3739  2.3528  0.7625  10.647  1.7559 14.716  2.6906 -4.068836      3.212864  
1 1 1 16 18 21 o 30.721  0.8548 9.6513  0.4520  9.7427  0.5221  9.3774  0.9035  31.116  0.8389 30.325  1.4896 0.7909584      1.709617  
1 1 1 16 18 22 o 12.601  2.0024 1.5623  0.4129  1.4190  0.4600  2.1568  0.9367  11.519  2.0721 13.683  3.4271 -2.164395      4.004813  
1 1 1 16 18 23 o 22.927  1.0885 5.1275  0.4554  4.7771  0.5351  6.0473  0.8671  21.679  1.2342 24.175  1.7933 -2.495974      2.176991  
1 1 1 16 18 24 o 9.0836  2.1124 0.9320  0.4360  1.0157  0.5279  0.7526  0.7733  9.4685  2.6718 8.6988  3.2726 0.7697315      4.224785  
1 1 1 16 18 25 o 12.062  1.9865 1.6780  0.4480  1.6676  0.5442  1.6998  0.7891  12.254  2.3052 11.871  3.2359 0.3828411      3.973009  
1 1 1 16 18 26 o 7.9131  2.1487 0.5625  0.4488  0.4691  0.5387  0.7744  0.8114  7.1382  2.7185 8.6880  3.3283 -1.549795      4.297466  
1 1 1 16 18 27 o 7.4636  2.2449 0.2610  0.5274  0.1041  0.6180  0.6818  1.0122  6.2595  2.7026 8.6677  3.5853 -2.408237      4.489841  
1 1 1 16 18 28 o 13.261  2.1311 2.1454  0.5483  2.1421  0.7244  2.1498  0.8391  13.423  2.7910 13.098  3.2213 0.3247013      4.262217  
1 1 1 16 18 29 o 21.971  1.5737 5.3655  0.6355  5.2515  0.7624  5.6250  1.1505  22.088  1.7258 21.854  2.6321 0.2335777      3.147495  
1 1 1 16 18 30 o 8.4378  2.2787 0.8764  0.5534  1.1005  0.6516  0.2966  1.0483  9.2567  3.0433 7.6190  3.3923 1.637684       4.557329  
1 1 1 16 18 31 o 9.8461  2.1501 0.8960  0.5252  0.0696  0.6391  2.6152  0.9218  5.9879  2.6586 13.704  3.3798 -7.716533      4.300105  
1 1 1 16 18 32 o 10.762  2.1548 1.7241  0.5005  1.9272  0.6049  1.2833  0.8911  12.395  2.5274 9.1290  3.4908 3.266347       4.309672  
1 1 1 16 19 0  o 48.234  1.6527 23.413  1.5902  23.413  1.5902  23.413  1.5902  48.234  1.6527 48.234  1.6527 0.000000       0.000000  
1 1 1 16 19 1  f 48.143  1.1655 23.309  1.1222  23.491  1.5879  23.127  1.5861  48.331  1.6428 47.954  1.6538 0.3769913      2.331045  
1 1 1 16 19 2  o 11.884  2.1117 1.4410  0.3292  1.4505  0.3446  1.3423  1.1103  12.018  1.4339 11.751  3.9725 0.2666159      4.223415  
1 1 1 16 19 3  o 67.265  0.8609 45.141  0.9493  44.956  1.0695  45.824  2.0604  67.004  0.7981 67.527  1.5256 -0.5227890     1.721769  
1 1 1 16 19 4  o 42.199  0.9648 18.508  0.6402  18.920  0.7162  16.865  1.4284  43.465  0.8239 40.932  1.7448 2.533638       1.929548  
1 1 1 16 19 5  o 13.521  2.1717 2.0413  0.4782  2.1465  0.5311  1.5905  1.0993  14.596  1.8195 12.447  3.9439 2.149548       4.343403  
1 1 1 16 19 6  o 22.535  1.3759 4.6982  0.5114  4.4034  0.5705  5.9041  1.1539  20.937  1.3625 24.132  2.3908 -3.194548      2.751816  
1 1 1 16 19 7  o 12.368  2.2305 1.2027  0.5088  0.7440  0.5797  2.7421  1.0620  8.7110  2.8704 16.025  3.4148 -7.313784      4.460956  
1 1 1 16 19 8  o 35.744  1.0736 12.969  0.6606  13.078  0.7625  12.642  1.3230  36.107  1.0559 35.380  1.8697 0.7263756      2.147229  
1 1 1 16 19 9  o 26.387  1.3591 7.2927  0.6173  7.5600  0.7183  6.5369  1.2076  27.424  1.3096 25.349  2.3820 2.074615       2.718246  
1 1 1 16 19 10 o 21.312  2.2930 5.6712  0.6463  6.1148  0.7110  3.5607  1.5510  24.644  1.4425 17.980  4.3533 6.664110       4.586065  
1 1 1 16 19 11 o 37.577  1.4496 14.625  0.9377  14.930  1.0864  13.736  1.8566  38.504  1.4108 36.650  2.5329 1.853928       2.899271  
1 1 1 16 19 12 o 17.169  2.6175 3.4826  0.8955  4.6765  1.1601  1.7226  1.4085  21.325  2.7199 13.013  4.4729 8.312580       5.234943  
1 1 1 16 19 13 o 31.889  1.1993 10.468  0.7227  10.870  0.8971  9.7249  1.2200  32.843  1.3658 30.936  1.9718 1.906185       2.398627  
1 1 1 16 19 14 o 19.699  1.7276 4.1358  0.6339  4.4714  0.7873  3.5176  1.0686  20.983  1.8761 18.415  2.9015 2.568119       3.455241  
1 1 1 16 19 15 o 28.987  1.3037 8.6553  0.7108  8.8987  0.8759  8.1856  1.2165  29.676  1.4758 28.298  2.1495 1.377748       2.607358  
1 1 1 16 19 16 o 7.6266  2.2728 -0.0163 0.5614  -0.3059 0.6776  0.6184  1.0030  5.9475  2.6846 9.3056  3.6682 -3.358035      4.545609  
1 1 1 16 19 17 o 14.993  2.1449 2.3772  0.5962  2.2742  0.7241  2.5941  1.0509  14.781  2.4495 15.206  3.5218 -0.4255543     4.289850  
1 1 1 16 19 18 o 26.183  1.3165 7.1477  0.6421  7.3534  0.7849  6.7314  1.1164  26.894  1.4593 25.471  2.1915 1.422932       2.632932  
1 1 1 16 19 19 o 17.578  1.9668 3.3359  0.6475  3.3649  0.8165  3.2866  1.0630  17.964  2.2725 17.192  3.2108 0.7712364      3.933642  
1 1 1 16 19 20 o 11.179  1.7903 1.3531  0.3176  1.3632  0.3498  1.3056  0.7571  11.556  1.5135 10.802  3.2450 0.7541304      3.580605  
1 1 1 16 19 21 o 18.949  1.2307 3.8171  0.3866  3.9235  0.4420  3.4707  0.7978  19.688  1.1225 18.210  2.1904 1.477436       2.461323  
1 1 1 16 19 22 o 14.685  1.6876 2.4699  0.4034  2.6211  0.4681  2.0338  0.7952  16.002  1.4628 13.368  3.0417 2.633649       3.375136  
1 1 1 16 19 23 o 22.484  1.2060 5.8580  0.4600  6.6749  0.5511  3.9826  0.8350  25.630  1.0752 19.337  2.1592 6.292637       2.412049  
1 1 1 16 19 24 o 12.577  1.9235 1.7473  0.4376  1.6399  0.5207  2.0060  0.8078  12.190  2.2176 12.965  3.1434 -0.7747641     3.846914  
1 1 1 16 19 25 o 12.011  1.9723 1.7156  0.4535  1.8379  0.5522  1.4624  0.7948  13.081  2.1108 10.941  3.3325 2.140650       3.944690  
1 1 1 16 19 26 o 9.3727  2.2093 1.0621  0.4844  1.1525  0.6122  0.9110  0.7920  9.8002  2.9129 8.9453  3.3226 0.8548622      4.418696  
1 1 1 16 19 27 o 13.156  2.1860 2.3696  0.5512  2.7009  0.6434  1.4567  1.0683  15.778  2.0390 10.533  3.8674 5.245119       4.372006  
1 1 1 16 19 28 o 19.999  1.6135 4.2572  0.6174  3.6391  0.7519  5.5361  1.0815  18.109  2.0760 21.889  2.4705 -3.780886      3.226933  
1 1 1 16 19 29 o 16.352  2.4214 3.5746  0.7879  2.4226  1.1011  4.7832  1.1279  12.803  3.9271 19.900  2.8338 -7.097479      4.842767  
1 1 1 16 19 30 o 21.292  1.3977 5.0551  0.5659  5.0038  0.7017  5.1504  0.9570  21.503  1.6317 21.080  2.2698 0.4229240      2.795442  
1 1 1 16 19 31 o 9.0404  2.2916 1.0761  0.4953  0.8724  0.5942  1.5398  0.8966  8.1331  2.8944 9.9476  3.5536 -1.814459      4.583197  
1 1 1 16 20 0  o 11.930  4.8573 2.0305  1.1328  2.0305  1.1328  2.0305  1.1328  11.930  4.8573 11.930  4.8573 0.000000       0.000000  
1 1 1 16 20 1  f 22.074  1.9067 4.9913  0.8329  4.1400  1.1692  5.8684  1.1868  20.119  2.9056 24.028  2.4696 -3.908743      3.813343  
1 1 1 16 20 2  o 56.424  0.8648 31.868  0.7228  31.820  0.7904  32.115  1.7861  56.371  0.7011 56.477  1.5813 -0.1056595     1.729697  
1 1 1 16 20 3  o 26.307  1.2585 6.9570  0.4488  6.9479  0.4819  7.0164  1.2327  26.328  0.9151 26.286  2.3447 0.4169083E-01  2.516979  
1 1 1 16 20 4  o 30.283  1.1445 9.2261  0.5176  9.2190  0.5674  9.2613  1.2636  30.324  0.9355 30.242  2.0891 0.8276749E-01  2.289052  
1 1 1 16 20 5  o 6.8866  2.1696 -0.2784 0.4537  -0.3852 0.4975  0.2488  1.1055  4.8132  2.2186 8.9600  3.7290 -4.146822      4.339129  
1 1 1 16 20 6  o 30.453  1.1751 9.6409  0.5737  9.8464  0.6457  8.8717  1.2494  31.327  1.0306 29.579  2.1121 1.748146       2.350122  
1 1 1 16 20 7  o 7.1532  2.2056 -0.1051 0.5018  -0.1883 0.5701  0.1813  1.0577  5.6709  2.5152 8.6356  3.6239 -2.964683      4.411252  
1 1 1 16 20 8  o 12.572  2.3337 1.5987  0.5336  1.5031  0.6143  1.8924  1.0769  11.889  2.6519 13.255  3.8408 -1.366290      4.667337  
1 1 1 16 20 9  o 48.561  0.9542 23.794  0.8103  23.851  0.9413  23.631  1.5926  48.753  0.9654 48.370  1.6463 0.3831825      1.908489  
1 1 1 16 20 10 f 46.780  0.9513 21.914  0.7918  21.765  0.9266  22.318  1.5242  46.562  0.9950 46.998  1.6216 -0.4358292     1.902504  
1 1 1 16 20 11 o 19.642  2.1851 4.1558  0.7896  6.1831  1.1539  2.3703  1.0829  24.582  2.3470 14.701  3.6865 9.881626       4.370238  
1 1 1 16 20 12 f 12.766  2.6800 1.7906  0.8465  2.7645  1.0735  0.1893  1.3766  15.923  3.4674 9.6077  4.0874 6.315605       5.360034  
1 1 1 16 20 13 o 9.1255  2.5062 0.6598  0.5843  0.8003  0.6492  0.0616  1.3398  8.9974  3.0377 9.2537  3.9872 -0.2562275     5.012482  
1 1 1 16 20 14 o 10.852  2.6231 0.6984  0.5845  0.3301  0.6478  2.3092  1.3549  7.3751  2.9351 14.329  4.3484 -6.954156      5.246289  
1 1 1 16 20 15 o 18.273  1.9265 3.7446  0.6266  4.1884  0.7804  2.9397  1.0510  20.225  1.9293 16.321  3.3351 3.904057       3.852934  
1 1 1 16 20 16 f 13.279  2.3671 1.9469  0.6123  1.8503  0.7688  2.1143  1.0122  12.929  3.0240 13.628  3.6426 -0.6989822     4.734258  
1 1 1 16 20 17 o 15.235  2.1597 2.8782  0.6283  3.8460  0.8044  1.3634  1.0064  19.277  2.0864 11.193  3.7820 8.083721       4.319337  
1 1 1 16 20 18 o 9.2042  2.4262 0.6784  0.5756  0.4184  0.7030  1.2073  1.0025  7.7267  3.0630 10.682  3.7635 -2.955001      4.852383  
1 1 1 16 20 19 o 25.830  1.3677 6.9077  0.6550  6.9160  0.7920  6.8897  1.1655  26.020  1.5218 25.640  2.2729 0.3799725      2.735320  
1 1 1 16 20 20 o 29.381  1.0985 8.7995  0.3729  8.7906  0.3916  8.8867  1.2226  29.584  0.6618 29.178  2.0950 0.4060078      2.197100  
1 1 1 16 20 21 o 13.722  2.0238 2.3059  0.3695  2.3833  0.3952  1.7694  1.0406  15.290  1.2924 12.154  3.8358 3.136260       4.047654  
1 1 1 16 20 22 o 23.568  1.3183 5.4268  0.4359  5.2676  0.4689  6.4397  1.1826  22.777  1.0293 24.358  2.4274 -1.581177      2.636665  
1 1 1 16 20 23 o 11.949  1.9717 1.5152  0.4712  1.5152  0.4712  ?       ?       11.949  1.9717 ?       ?      ?              ?         
1 1 1 16 20 24 o 13.920  2.0673 2.8607  0.4885  3.3000  0.5481  1.1618  1.0778  17.813  1.5385 10.027  3.8376 7.785110       4.134516  
1 1 1 16 20 25 o 8.7068  1.9975 0.9189  0.4447  1.2660  0.5367  0.1583  0.7945  10.409  2.5863 7.0048  3.0449 3.403914       3.995067  
1 1 1 16 20 26 o 6.7762  1.9629 0.2148  0.4753  0.6829  0.5964  -0.5999 0.7867  7.9179  2.8913 5.6345  2.6557 2.283407       3.925889  
1 1 1 16 20 27 o 7.6050  2.4532 -0.1465 0.5697  -0.4168 0.6156  1.4651  1.5033  5.0780  2.3822 10.132  4.2892 -5.054091      4.906367  
1 1 1 16 20 28 o 11.435  2.2893 1.7943  0.5424  1.9319  0.6452  1.4629  1.0016  12.667  2.6342 10.203  3.7450 2.464157       4.578642  
1 1 1 16 20 29 o 17.392  2.2158 3.9839  0.7240  3.7196  1.1552  4.1548  0.9290  16.096  3.6690 18.688  2.4856 -2.591732      4.431663  
1 1 1 16 20 30 o 5.4509  1.8266 -0.4706 0.4801  -0.7114 0.5781  0.0644  0.8617  4.3619  2.1155 6.5398  2.9783 -2.177911      3.653128  
1 1 1 16 21 0  o 37.260  1.8015 14.056  1.3358  14.056  1.3358  14.056  1.3358  37.260  1.8015 37.260  1.8015 0.000000       0.000000  
1 1 1 16 21 1  o 14.536  2.6047 2.3003  0.7636  1.9229  1.0896  2.6646  1.0704  13.362  3.8604 15.710  3.4978 -2.348159      5.209329  
1 1 1 16 21 2  o 12.934  2.0482 1.6070  0.3252  1.5764  0.3407  1.9203  1.0905  12.516  1.3612 13.351  3.8637 -0.8352718     4.096442  
1 1 1 16 21 3  o 35.758  1.0201 12.581  0.5182  12.458  0.5602  13.309  1.3627  35.256  0.7945 36.259  1.8792 -1.002216      2.040227  
1 1 1 16 21 4  o 14.880  1.9667 2.1016  0.4316  1.9961  0.4697  2.6721  1.0928  14.058  1.6707 15.702  3.5610 -1.644161      3.933429  
1 1 1 16 21 5  o 13.407  2.1455 2.0309  0.4665  2.1330  0.5176  1.5897  1.0763  14.519  1.7825 12.294  3.9031 2.225753       4.290905  
1 1 1 16 21 6  o 44.270  0.9611 19.797  0.7013  19.844  0.7932  19.630  1.5006  44.478  0.8917 44.061  1.7028 0.4172859      1.922186  
1 1 1 16 21 7  o 35.495  1.0260 12.652  0.7284  12.652  0.7284  ?       ?       35.495  1.0260 ?       ?      ?              ?         
1 1 1 16 21 8  o 47.052  0.9490 22.534  0.7737  22.769  0.8963  21.847  1.5323  47.628  0.9410 46.477  1.6484 1.151657       1.898075  
1 1 1 16 21 9  f 29.349  1.2888 8.5225  0.7253  8.0182  0.8941  9.4929  1.2402  28.161  1.5875 30.536  2.0308 -2.374464      2.577646  
1 1 1 16 21 10 o 28.253  1.2881 8.1640  0.6848  8.2883  0.8412  7.9196  1.1794  28.648  1.4681 27.857  2.1169 0.7909794      2.576158  
1 1 1 16 21 11 o 9.6735  2.5376 0.6590  0.7106  -0.1405 1.0226  1.4053  0.9880  7.8035  3.4229 11.544  3.7473 -3.740066      5.075299  
1 1 1 16 21 12 o 16.651  1.9663 2.8877  0.6137  2.7754  0.7635  3.0928  1.0316  16.416  2.3254 16.887  3.1713 -0.4708328     3.932519  
1 1 1 16 21 13 o 13.076  2.1705 2.0613  0.5558  2.4618  0.6675  1.1554  1.0038  15.460  2.1588 10.691  3.7662 4.768768       4.341025  
1 1 1 16 21 14 o 24.710  1.3878 6.4236  0.6161  6.6287  0.7339  5.9341  1.1337  25.552  1.4361 23.867  2.3751 1.685148       2.775544  
1 1 1 16 21 15 o 9.7588  2.6522 0.5966  0.5963  0.3817  0.6615  1.5286  1.3775  7.4984  2.9717 12.019  4.3938 -4.520789      5.304326  
1 1 1 16 21 16 o 17.651  2.4153 3.4246  0.7068  3.3845  0.8053  3.5589  1.4745  18.025  2.2338 17.277  4.2831 0.7478943      4.830597  
1 1 1 16 21 17 o 9.0529  2.4472 0.7293  0.6122  0.8618  0.7613  0.4867  1.0299  9.2383  3.2772 8.8675  3.6352 0.3708210      4.894334  
1 1 1 16 21 18 o 28.804  1.3056 8.2306  0.7247  7.3925  0.8941  9.8365  1.2376  26.835  1.6659 30.773  2.0109 -3.938026      2.611264  
1 1 1 16 21 19 o 10.398  2.4482 1.2041  0.6305  1.6252  0.8222  0.6028  0.9825  11.871  3.3292 8.9249  3.5905 2.945866       4.896460  
1 1 1 16 21 20 o 6.2059  1.9054 0.1674  0.3127  0.2358  0.3289  -0.4748 1.0082  5.5260  2.1184 6.8858  3.1676 -1.359721      3.810736  
1 1 1 16 21 21 o 6.9480  2.0957 0.1294  0.3457  0.0565  0.3679  0.6794  1.0104  5.0038  2.1203 8.8923  3.6154 -3.888502      4.191308  
1 1 1 16 21 22 o 20.429  1.5724 4.7069  0.4260  4.7945  0.4597  4.1735  1.1342  21.706  1.0589 19.152  2.9611 2.554073       3.144786  
1 1 1 16 21 23 o 7.7023  2.1048 0.5826  0.4130  0.6850  0.4510  0.0512  1.0276  7.8383  2.5305 7.5663  3.3641 0.2720618      4.209571  
1 1 1 16 21 24 o 9.4904  2.2644 1.0254  0.4413  1.0086  0.4881  1.1006  1.0330  9.3072  2.5483 9.6736  3.7438 -0.3663769     4.528734  
1 1 1 16 21 25 o 8.5730  2.0694 0.9195  0.4544  1.1632  0.5020  -0.1852 1.0688  9.9651  2.5167 7.1810  3.2858 2.784174       4.138864  
1 1 1 16 21 26 o 9.6313  2.6399 1.0482  0.5599  0.9520  0.6003  1.6916  1.5531  8.7620  2.9209 10.501  4.3982 -1.738550      5.279757  
1 1 1 16 21 27 o 28.023  1.8233 8.3719  0.6568  8.1208  0.6987  10.279  1.9255  27.942  1.2503 28.105  3.4255 -0.1630764     3.646575  
1 1 1 16 21 28 o 7.7885  2.3018 0.5115  0.4860  0.3551  0.5395  1.1847  1.1192  6.4254  2.6321 9.1516  3.7768 -2.726115      4.603511  
1 1 1 16 21 29 o 11.927  2.5594 2.2159  0.6592  2.2627  0.7930  2.1114  1.1863  12.890  3.1076 10.964  4.0676 1.925606       5.118835  
1 1 1 16 22 0  o 22.986  2.5149 5.5375  1.1319  5.5375  1.1319  5.5375  1.1319  22.986  2.5149 22.986  2.5149 0.000000       0.000000  
1 1 1 16 22 1  o 11.102  2.5073 1.0121  0.7311  -0.1243 1.0092  2.2671  1.0606  7.8154  3.4144 14.388  3.6727 -6.572368      5.014638  
1 1 1 16 22 2  o 32.350  1.0475 11.260  0.4407  11.502  0.4727  9.6541  1.2177  33.879  0.6976 30.820  1.9755 3.059160       2.095096  
1 1 1 16 22 3  o 14.872  1.8824 1.9814  0.3960  1.8434  0.4260  2.8609  1.0753  13.506  1.5771 16.238  3.4185 -2.731574      3.764788  
1 1 1 16 22 4  o 38.831  0.9987 15.924  0.6043  16.389  0.6756  14.065  1.3512  40.422  0.8356 37.239  1.8142 3.182884       1.997374  
1 1 1 16 22 5  o 18.391  1.7799 3.9056  0.4807  4.1676  0.5411  2.9229  1.0478  20.336  1.3303 16.447  3.3019 3.888988       3.559793  
1 1 1 16 22 6  o 38.843  0.9967 14.533  0.6359  14.042  0.7124  16.458  1.4110  37.396  0.9525 40.290  1.7511 -2.893501      1.993351  
1 1 1 16 22 7  o 41.342  0.9675 16.813  0.6805  16.440  0.7754  18.064  1.4195  40.460  0.9582 42.223  1.6810 -1.763363      1.934903  
1 1 1 16 22 8  o 19.873  1.5449 3.9960  0.6140  3.9960  0.6140  ?       ?       19.873  1.5449 ?       ?      ?              ?         
1 1 1 16 22 9  o 14.893  2.0617 2.4062  0.5235  2.4544  0.6059  2.2643  1.0397  15.507  1.9537 14.279  3.6313 1.228519       4.123461  
1 1 1 16 22 10 o 6.9374  2.0738 0.0918  0.4992  0.3989  0.5848  -0.7327 0.9582  7.3295  2.8210 6.5452  3.0405 0.7842808      4.147577  
1 1 1 16 22 11 o 12.783  2.6599 1.8466  0.7336  1.5305  1.0714  2.1256  1.0064  11.841  3.9023 13.725  3.6157 -1.883960      5.319850  
1 1 1 16 22 12 o 10.394  2.1884 1.2570  0.5301  1.6673  0.6405  0.3651  0.9444  12.366  2.6657 8.4220  3.4715 3.943829       4.376885  
1 1 1 16 22 13 o 11.285  2.0007 1.5656  0.5526  2.3497  0.6685  -0.1275 0.9822  15.035  2.2230 7.5357  3.3271 7.499584       4.001426  
1 1 1 16 22 14 o 17.687  1.7525 3.1976  0.5776  3.0436  0.6936  3.5460  1.0433  17.156  2.0214 18.218  2.8633 -1.062059      3.504928  
1 1 1 16 22 15 o 9.8552  2.4197 0.8718  0.5544  0.5814  0.6670  1.5205  0.9969  8.1108  3.0419 11.600  3.7638 -3.488846      4.839366  
1 1 1 16 22 16 o 8.2460  2.0333 0.4179  0.5536  1.3166  0.6726  -1.4703 0.9749  10.839  3.0019 5.6533  2.7434 5.185472       4.066650  
1 1 1 16 22 17 o 22.883  2.0744 6.2519  0.6837  6.6073  0.7660  4.8590  1.5165  25.415  1.5070 20.351  3.8655 5.064508       4.148839  
1 1 1 16 22 18 o 9.9398  2.6288 0.9711  0.6146  0.9546  0.6899  1.0346  1.3535  9.3494  3.1313 10.530  4.2233 -1.180640      5.257556  
1 1 1 16 22 19 o 29.758  1.3039 9.4489  0.7130  9.7547  0.8640  8.7962  1.2623  30.812  1.4020 28.704  2.1989 2.107872       2.607842  
1 1 1 16 22 20 o 11.248  2.3433 1.5771  0.6475  2.3402  0.8410  0.4666  1.0146  14.085  3.0708 8.4106  3.5403 5.673962       4.686542  
1 1 1 16 22 21 o 17.227  1.8617 3.6299  0.3646  3.7238  0.3874  2.9013  1.0790  19.142  1.0120 15.311  3.5833 3.831114       3.723485  
1 1 1 16 22 22 o 12.554  2.1149 1.8196  0.3942  1.8035  0.4238  1.9236  1.0752  13.113  1.6158 11.995  3.9091 1.118171       4.229893  
1 1 1 16 22 23 o 7.5175  2.1181 0.5137  0.4030  0.5681  0.4380  0.2130  1.0297  7.2522  2.4940 7.7827  3.4241 -0.5305390     4.236104  
1 1 1 16 22 24 o 10.142  2.2434 1.2300  0.4309  1.2179  0.4707  1.2925  1.0709  10.274  2.3420 10.010  3.8270 0.2637339      4.486712  
1 1 1 16 22 25 o 9.5863  2.1663 1.3344  0.4930  1.5452  0.5219  -0.4154 1.5039  11.495  2.3511 7.6771  3.6392 3.818313       4.332617  
1 1 1 16 22 26 o 6.8813  2.2583 0.0118  0.5721  0.0701  0.6184  -0.3348 1.5070  6.0285  2.6530 7.7341  3.6552 -1.705589      4.516506  
1 1 1 16 22 27 o 7.3080  2.1449 0.5408  0.4671  0.6438  0.5108  0.0158  1.1536  7.3813  2.6779 7.2346  3.3513 0.1467738      4.289750  
1 1 1 16 22 28 o 15.588  2.1468 2.9113  0.4878  2.7610  0.5324  3.6977  1.2179  15.871  1.6772 15.305  3.9524 0.5666037      4.293516  
1 1 1 16 23 0  o 25.150  2.3692 6.5761  1.1720  6.5761  1.1720  6.5761  1.1720  25.150  2.3692 25.150  2.3692 0.000000       0.000000  
1 1 1 16 23 1  o 15.768  2.4220 2.7217  0.7440  2.2503  1.0401  3.2155  1.0646  14.275  3.6329 17.260  3.2040 -2.984950      4.843966  
1 1 1 16 23 2  o 21.179  1.3461 4.2110  0.3638  4.1108  0.3849  5.0517  1.1146  20.229  0.9514 22.129  2.5185 -1.899204      2.692191  
1 1 1 16 23 3  o 23.768  1.2218 5.0671  0.4262  4.7854  0.4599  6.7808  1.1342  21.814  1.0541 25.723  2.2046 -3.909012      2.443617  
1 1 1 16 23 4  o 18.872  1.4780 3.1607  0.4474  2.8767  0.4922  4.5114  1.0735  16.866  1.4591 20.878  2.5708 -4.011631      2.956060  
1 1 1 16 23 5  o 13.329  2.0481 1.8454  0.4501  1.8130  0.5048  1.9712  0.9944  13.332  1.8933 13.327  3.6324 0.5581856E-02  4.096205  
1 1 1 16 23 6  o 13.861  1.9971 2.7412  0.4794  3.3272  0.5452  0.7436  1.0067  18.119  1.5046 9.6035  3.7000 8.515205       3.994249  
1 1 1 16 23 7  o 14.622  2.0155 2.8692  0.4988  3.4706  0.5816  1.1949  0.9704  18.483  1.5733 10.762  3.7113 7.720670       4.031039  
1 1 1 16 23 8  o 11.440  2.2747 1.3593  0.4923  1.2655  0.5703  1.6335  0.9748  10.779  2.6586 12.101  3.6917 -1.322020      4.549410  
1 1 1 16 23 9  o 23.021  1.4057 5.2742  0.5607  5.0964  0.6435  5.8348  1.1427  22.402  1.4363 23.640  2.4169 -1.238243      2.811497  
1 1 1 16 23 10 o 23.905  1.3175 5.5024  0.5679  5.0631  0.6606  6.7464  1.1117  22.309  1.4805 25.500  2.1798 -3.190716      2.635033  
1 1 1 16 23 11 o 18.156  2.1572 3.5558  0.7542  4.5303  1.1219  2.7522  1.0188  20.675  2.7133 15.637  3.3544 5.037769       4.314353  
1 1 1 16 23 12 o 7.4136  2.2228 0.1546  0.5289  0.1092  0.6303  0.2628  0.9726  6.5907  2.7830 8.2366  3.4666 -1.645908      4.445510  
1 1 1 16 23 13 o 9.2495  2.3578 0.8541  0.5401  0.9242  0.6533  0.7028  0.9600  9.3010  3.0471 9.1979  3.5989 0.1030636      4.715582  
1 1 1 16 23 14 o 19.664  1.8670 4.6950  0.5998  5.5216  0.7285  2.9556  1.0567  23.229  1.5680 16.098  3.3888 7.131128       3.733954  
1 1 1 16 23 15 o 8.0916  2.2448 0.0733  0.5517  -0.5061 0.6727  1.2641  0.9644  5.4712  2.5439 10.712  3.6992 -5.240716      4.489516  
1 1 1 16 23 16 o 10.090  2.4100 1.1331  0.5640  1.2059  0.6877  0.9835  0.9858  10.320  3.0913 9.8613  3.6981 0.4583578      4.819935  
1 1 1 16 23 17 f 21.373  1.5567 4.9654  0.6136  5.1655  0.7483  4.5549  1.0719  22.316  1.6766 20.431  2.6233 1.884846       3.113301  
1 1 1 16 23 18 o 8.9048  2.4065 0.6332  0.5680  0.3091  0.6812  1.3722  1.0286  7.1269  2.9443 10.683  3.8073 -3.555821      4.812951  
1 1 1 16 23 19 o 11.226  2.6423 1.5441  0.6404  1.5795  0.7247  1.4179  1.3678  11.520  3.0835 10.932  4.2918 0.5879793      5.284608  
1 1 1 16 23 20 o 9.2008  2.6336 0.6981  0.6337  0.5376  0.7120  1.3100  1.3901  7.7945  3.0849 10.607  4.2693 -2.812700      5.267220  
1 1 1 16 23 21 o 14.379  2.2935 2.8739  0.3474  2.9276  0.3580  2.0036  1.4410  16.928  1.0573 11.829  4.4635 5.099391       4.586964  
1 1 1 16 23 22 o 6.0099  1.9452 -0.0395 0.3764  -0.0110 0.4040  -0.2263 1.0353  4.9479  2.1610 7.0720  3.2351 -2.124118      3.890471  
1 1 1 16 23 23 o 20.159  1.9525 3.1382  0.4520  2.8244  0.4682  7.4590  1.7374  16.424  1.4252 23.893  3.6356 -7.469749      3.905011  
1 1 1 16 23 24 o 10.256  2.6534 1.0206  0.4611  0.8854  0.4820  2.4767  1.5817  8.5670  2.5923 11.946  4.6305 -3.378668      5.306752  
1 1 1 16 23 25 o 5.6684  1.8251 -0.1243 0.4508  0.2245  0.4948  -1.8299 1.0941  5.9540  2.4875 5.3828  2.6715 0.5712132      3.650261  
1 1 1 16 23 26 o 7.6530  2.2968 0.4403  0.4983  0.2604  0.5556  1.1799  1.1266  6.1863  2.6127 9.1196  3.7781 -2.933285      4.593508  
1 1 1 16 23 27 o 8.6602  2.3425 0.9100  0.4577  0.8212  0.4970  1.4068  1.1751  8.0081  2.6578 9.3123  3.8583 -1.304196      4.685087  
1 1 1 16 24 0  o 19.958  2.7894 4.2083  1.0869  4.2083  1.0869  4.2083  1.0869  19.958  2.7894 19.958  2.7894 0.000000       0.000000  
1 1 1 16 24 1  o 7.0368  1.8513 0.4608  0.2704  0.5397  0.2815  -0.4804 0.9717  7.1326  1.9274 6.9409  3.1614 0.1917672      3.702595  
1 1 1 16 24 2  o 18.697  1.5297 3.6297  0.3774  3.6361  0.4041  3.5857  1.0557  18.992  1.0639 18.401  2.8686 0.5903168      3.059492  
1 1 1 16 24 3  o 25.631  1.2311 6.9967  0.4633  7.1428  0.5091  6.2922  1.1176  26.637  0.9556 24.624  2.2693 2.013119       2.462242  
1 1 1 16 24 4  o 19.168  1.5114 3.6458  0.4473  3.5589  0.4927  4.0526  1.0666  18.744  1.3144 19.592  2.7220 -0.8481941     3.022710  
1 1 1 16 24 5  f 15.613  1.7038 2.0638  0.4462  1.7217  0.4950  3.5493  1.0314  12.940  1.9125 18.286  2.8203 -5.346130      3.407648  
1 1 1 16 24 6  o 19.375  1.5429 3.8309  0.4926  3.7818  0.5560  4.0101  1.0620  19.289  1.4413 19.461  2.7286 -0.1719398     3.085893  
1 1 1 16 24 7  o 8.5820  2.2661 0.6585  0.4762  0.6947  0.5463  0.5440  0.9719  8.2673  2.7865 8.8966  3.5744 -0.6292477     4.532211  
1 1 1 16 24 8  o 25.229  1.3777 7.1029  0.5759  7.6391  0.6679  5.5498  1.1368  27.472  1.2157 22.987  2.4728 4.485680       2.755457  
1 1 1 16 24 9  o 7.8341  2.1780 0.4633  0.4932  0.6572  0.5806  -0.0392 0.9347  8.1708  2.8656 7.4974  3.2807 0.6734176      4.355968  
1 1 1 16 24 10 o 10.266  2.5062 1.0956  0.6134  0.9742  0.7833  1.2881  0.9864  9.6514  3.3339 10.880  3.7429 -1.229053      5.012371  
1 1 1 16 24 11 o 8.6356  2.5090 0.3849  0.7185  -0.1035 1.0558  0.8061  0.9806  7.7799  3.4404 9.4914  3.6528 -1.711471      5.017907  
1 1 1 16 24 12 o 20.007  1.6041 4.2443  0.5725  4.3025  0.6765  4.0974  1.0748  20.474  1.6520 19.541  2.7501 0.9337025      3.208182  
1 1 1 16 24 13 o 9.9820  2.3008 0.6887  0.5418  0.1071  0.6437  2.1017  1.0034  6.5976  2.8006 13.366  3.6512 -6.768836      4.601574  
1 1 1 16 24 14 o 13.399  2.1793 2.2598  0.5740  2.7194  0.6971  1.2921  1.0114  16.066  2.1693 10.732  3.7803 5.333858       4.358563  
1 1 1 16 24 15 o 10.485  2.4406 1.1477  0.5700  0.8361  0.6942  1.7924  0.9987  8.8545  3.1307 12.115  3.7449 -3.260124      4.881113  
1 1 1 16 24 16 o 38.117  1.0958 15.078  0.7682  15.113  0.9231  14.998  1.3854  38.459  1.2001 37.776  1.8337 0.6822395      2.191550  
1 1 1 16 24 17 o 22.093  1.5792 5.3926  0.6383  5.6322  0.7755  4.8895  1.1238  23.228  1.6693 20.957  2.6812 2.270550       3.158410  
1 1 1 16 24 18 o 7.7263  2.2842 0.3754  0.5654  0.3467  0.6946  0.4317  0.9736  7.2411  2.9797 8.2115  3.4628 -0.9704008     4.568313  
1 1 1 16 24 19 o 16.869  2.0086 3.3411  0.6146  3.4232  0.7555  3.1804  1.0569  17.759  2.1270 15.979  3.4078 1.779642       4.017155  
1 1 1 16 24 20 o 12.293  2.3945 1.9858  0.6068  2.1740  0.7409  1.6023  1.0576  13.564  2.8244 11.022  3.8674 2.542182       4.788967  
1 1 1 16 24 21 o 11.485  2.3819 1.3955  0.3317  1.3667  0.3399  1.9714  1.5202  11.430  1.4868 11.540  4.5259 -0.1098900     4.763818  
1 1 1 16 24 22 o 5.8493  2.3110 0.2845  0.3990  0.2845  0.3990  ?       ?       5.8493  2.3110 ?       ?      ?              ?         
1 1 1 16 24 23 o 10.246  2.2427 1.2169  0.4469  1.2169  0.4469  ?       ?       10.246  2.2427 ?       ?      ?              ?         
1 1 1 16 24 24 o 9.2673  1.7315 1.2692  0.4519  1.7894  0.4999  -1.0595 1.0577  12.678  1.9714 5.8567  2.8470 6.821318       3.462908  
1 1 1 16 24 25 o 6.5184  2.0477 0.1965  0.5069  0.3994  0.5685  -0.5906 1.1197  6.6133  2.7042 6.4234  3.0756 0.1898098      4.095331  
1 1 1 16 24 26 o 6.5904  1.9558 0.2336  0.5276  0.8162  0.5957  -1.8844 1.1358  7.8948  2.8891 5.2861  2.6369 2.608725       3.911546  
1 1 1 16 25 0  o 15.801  3.9808 3.0471  1.0866  3.0471  1.0866  3.0471  1.0866  15.801  3.9808 15.801  3.9808 0.000000       0.000000  
1 1 1 16 25 1  o 9.9316  2.1305 0.7944  0.3110  0.7132  0.3274  1.5415  0.9936  8.1507  2.0171 11.713  3.7533 -3.561946      4.260998  
1 1 1 16 25 2  o 10.522  2.1615 1.0741  0.3718  1.0204  0.4005  1.4090  1.0002  9.7429  2.1147 11.301  3.7704 -1.557649      4.322906  
1 1 1 16 25 3  o 24.644  1.3052 6.7067  0.4629  6.9415  0.5086  5.5742  1.1171  26.243  0.9691 23.044  2.4238 3.198336       2.610407  
1 1 1 16 25 4  o 17.940  1.8262 3.6805  0.4648  3.8174  0.5146  3.0730  1.0839  19.392  1.3267 16.488  3.4029 2.904024       3.652423  
1 1 1 16 25 5  o 7.2798  2.1603 0.2252  0.4478  0.2235  0.5020  0.2316  0.9907  6.3442  2.5606 8.2154  3.4801 -1.871188      4.320687  
1 1 1 16 25 6  o 16.145  1.9984 3.1619  0.4948  3.4146  0.5613  2.2803  1.0483  18.286  1.5348 14.005  3.6903 4.280263       3.996779  
1 1 1 16 25 7  o 7.6450  2.0166 0.4470  0.4779  0.8977  0.5494  -0.9555 0.9690  9.0899  2.7710 6.2001  2.9307 2.889730       4.033232  
1 1 1 16 25 8  o 19.258  1.6499 4.0375  0.5379  4.1808  0.6227  3.6163  1.0679  20.222  1.5396 18.294  2.9186 1.927406       3.299783  
1 1 1 16 25 9  o 9.3386  2.3672 0.7695  0.5151  0.5813  0.6045  1.2685  0.9844  7.9153  2.9089 10.762  3.7354 -2.846611      4.734466  
1 1 1 16 25 10 o 24.004  1.6507 6.0366  0.7893  6.8133  1.1718  5.3914  1.0679  25.424  2.3045 22.585  2.3641 2.838268       3.301439  
1 1 1 16 25 11 o 5.7522  1.9096 -0.5606 0.5180  -0.4411 0.6164  -0.8477 0.9554  5.2772  2.4466 6.2271  2.9326 -0.9498854     3.819108  
1 1 1 16 25 12 o 24.057  1.4215 6.2545  0.6077  6.5051  0.7219  5.6452  1.1258  25.189  1.4330 22.925  2.4555 2.264147       2.843081  
1 1 1 16 25 13 o 6.7632  2.1250 -0.2798 0.5343  -0.6046 0.6374  0.4876  0.9798  5.0646  2.3881 8.4618  3.5156 -3.397158      4.249971  
1 1 1 16 25 14 o 14.408  2.1496 2.6861  0.5682  3.1269  0.6839  1.7030  1.0212  17.166  1.9920 11.650  3.8098 5.515329       4.299110  
1 1 1 16 25 15 o 19.839  1.6457 4.3318  0.5979  4.4442  0.7231  4.0890  1.0629  20.587  1.7562 19.090  2.7838 1.496889       3.291455  
1 1 1 16 25 16 o 18.061  1.7833 3.4367  0.6060  3.1393  0.7298  4.0965  1.0872  17.100  2.1341 19.023  2.8577 -1.922995      3.566612  
1 1 1 16 25 17 o 22.195  1.5608 5.2290  0.6405  4.9994  0.7661  5.7621  1.1674  21.742  1.7617 22.649  2.5771 -0.9071083     3.121691  
1 1 1 16 25 18 o 7.9221  2.3008 0.5281  0.5733  0.6398  0.7001  0.3007  0.9987  7.9827  3.0836 7.8615  3.4155 0.1211371      4.601553  
1 1 1 16 25 19 o 15.052  2.1799 2.8852  0.6040  3.1964  0.7408  2.2681  1.0431  17.094  2.1669 13.010  3.7831 4.083547       4.359710  
1 1 1 16 25 20 o 7.3849  2.4050 -0.0987 0.6553  -0.2738 0.7338  0.5902  1.4556  5.8555  2.6973 8.9144  3.9824 -3.058877      4.809911  
1 1 1 16 25 21 o 5.9214  2.0318 -0.0818 0.3264  -0.0585 0.3347  -0.5339 1.4733  4.3340  1.9242 7.5088  3.5790 -3.174836      4.063507  
1 1 1 16 25 22 o 11.044  2.0593 1.6596  0.3795  1.7265  0.4036  1.1481  1.1155  12.726  1.5856 9.3610  3.8012 3.365303       4.118685  
1 1 1 16 25 23 o 6.3766  2.0424 0.2066  0.3997  0.3051  0.4150  -1.0541 1.4855  5.8967  2.3485 6.8565  3.3423 -0.9598484     4.084864  
1 1 1 16 25 24 o 12.390  2.1224 2.6338  0.4597  2.7998  0.4799  0.7821  1.6027  16.160  1.4847 8.6200  3.9766 7.540418       4.244710  
1 1 1 16 26 0  o 5.7236  2.7175 0.4970  0.3513  0.4970  0.3513  0.4970  0.3513  5.7236  2.7175 5.7236  2.7175 0.000000       0.000000  
1 1 1 16 26 1  o 9.7834  1.8663 1.2677  0.3535  1.4547  0.3769  -0.1004 1.0194  11.919  1.5810 7.6473  3.3813 4.272111       3.732630  
1 1 1 16 26 2  o 9.8336  2.2057 0.9531  0.3904  0.9136  0.4239  1.1735  1.0015  9.1518  2.3136 10.515  3.7559 -1.363547      4.411339  
1 1 1 16 26 3  o 6.1713  1.9762 -0.1015 0.4121  -0.0389 0.4520  -0.4096 1.0028  5.2699  2.2938 7.0728  3.2188 -1.802887      3.952482  
1 1 1 16 26 4  o 11.869  2.0476 1.7902  0.4413  2.0069  0.4933  0.9218  0.9875  13.954  1.7677 9.7834  3.6939 4.170372       4.095119  
1 1 1 16 26 5  o 5.4381  1.8476 -0.6685 0.4494  -0.6616 0.5047  -0.6950 0.9875  4.2902  2.0567 6.5860  3.0699 -2.295821      3.695231  
1 1 1 16 26 6  o 10.919  2.3258 1.1285  0.4746  0.9168  0.5354  1.9060  1.0259  9.1338  2.7257 12.705  3.7694 -3.571074      4.651676  
1 1 1 16 26 7  o 31.611  1.1122 9.8890  0.5994  9.5615  0.6826  10.992  1.2527  30.716  1.1111 32.505  1.9269 -1.788471      2.224338  
1 1 1 16 26 8  o 9.6741  2.3232 1.0207  0.5018  1.0605  0.5802  0.9028  0.9993  9.7180  2.8203 9.6302  3.6925 0.8780193E-01  4.646329  
1 1 1 16 26 9  o 10.090  2.2420 1.2257  0.5148  1.4518  0.6041  0.6265  0.9835  11.328  2.7007 8.8516  3.5794 2.476285       4.483972  
1 1 1 16 26 10 o 14.178  2.6001 2.4849  0.7478  2.2017  1.0739  2.7516  1.0420  13.265  3.8327 15.091  3.5146 -1.825869      5.200176  
1 1 1 16 26 11 o 15.348  2.0564 2.7766  0.5522  2.8976  0.6560  2.4822  1.0232  16.534  1.9837 14.161  3.6029 2.372784       4.112872  
1 1 1 16 26 12 o 7.3623  2.2226 0.2369  0.5309  0.1962  0.6270  0.3398  0.9977  6.6187  2.7844 8.1060  3.4651 -1.487377      4.445180  
1 1 1 16 26 13 o 7.4629  2.1396 0.3391  0.5409  0.7687  0.6592  -0.5468 0.9466  8.4754  3.0452 6.4503  3.0063 2.025113       4.279143  
1 1 1 16 26 14 f 16.750  1.9267 3.0950  0.5832  2.9457  0.7008  3.4316  1.0520  16.553  2.1169 16.948  3.2198 -0.3955288     3.853326  
1 1 1 16 26 15 o 5.9042  1.9682 -0.5249 0.5608  -0.4637 0.6730  -0.6640 1.0143  5.3739  2.5156 6.4344  3.0277 -1.060591      3.936388  
1 1 1 16 26 16 o 7.6637  2.2609 0.4341  0.5669  0.5761  0.6916  0.1434  0.9898  7.7746  3.0519 7.5529  3.3366 0.2217231      4.521859  
1 1 1 16 26 17 f 7.1543  2.2151 0.1727  0.5789  0.2253  0.7028  0.0617  1.0207  6.8426  2.9161 7.4659  3.3351 -0.6232438     4.430171  
1 1 1 16 26 18 o 14.483  2.7889 2.3591  0.6794  1.9532  0.7486  4.2556  1.6182  12.532  3.0182 16.434  4.6907 -3.901999      5.577793  
1 1 1 16 26 19 o 7.5962  2.4489 0.1731  0.7089  0.1649  0.8017  0.2023  1.5180  6.8356  3.0136 8.3569  3.8609 -1.521286      4.897742  
1 1 1 16 26 20 o 11.214  2.5517 1.9627  0.7500  2.4071  0.8517  0.4291  1.5824  13.688  3.1709 8.7407  3.9989 4.947503       5.103484  
1 1 1 16 26 21 o 6.4804  2.0104 0.2400  0.3143  0.2297  0.3283  0.3529  1.0873  5.3007  2.0957 7.6601  3.4315 -2.359463      4.020845  
1 1 1 16 26 22 o 6.4663  2.0306 0.2268  0.3714  0.2308  0.3935  0.1943  1.1230  5.5344  2.2542 7.3982  3.3780 -1.863740      4.061099  
1 1 1 16 26 23 o 18.050  2.4892 3.6652  0.4509  3.4993  0.4664  6.0265  1.7600  18.191  1.2820 17.910  4.8105 0.2813072      4.978375  
1 1 1 16 27 0  o 2.3124  1.6664 -0.4675 0.3386  -0.4675 0.3386  -0.4675 0.3386  2.3124  1.6664 2.3124  1.6664 0.000000       0.000000  
1 1 1 16 27 1  o 6.1833  1.9404 0.0554  0.3746  0.1504  0.4037  -0.5336 1.0048  5.5644  2.2776 6.8022  3.1421 -1.237792      3.880728  
1 1 1 16 27 2  o 9.5340  2.0848 1.1056  0.4152  1.2548  0.4534  0.3292  1.0341  10.716  2.1910 8.3518  3.5476 2.364410       4.169630  
1 1 1 16 27 3  o 12.763  2.0263 2.1783  0.4470  2.4544  0.5019  1.1187  0.9832  15.407  1.6288 10.119  3.7108 5.288006       4.052562  
1 1 1 16 27 4  o 13.284  2.1120 2.1327  0.4663  2.2328  0.5225  1.7408  1.0334  14.636  1.7851 11.932  3.8283 2.704338       4.224091  
1 1 1 16 27 5  o 8.8186  2.3162 0.6643  0.4658  0.5201  0.5254  1.1935  1.0068  7.3643  2.7113 10.273  3.7562 -2.908556      4.632498  
1 1 1 16 27 6  o 11.316  2.3056 1.4395  0.4903  1.3671  0.5581  1.6845  1.0268  10.975  2.5826 11.656  3.8201 -0.6811037     4.611192  
1 1 1 16 27 7  o 8.5165  2.2830 0.7263  0.4953  0.7821  0.5679  0.5490  1.0123  8.4266  2.8411 8.6064  3.5743 -0.1798029     4.565917  
1 1 1 16 27 8  o 14.013  2.0988 1.8661  0.5181  1.3407  0.5950  3.5129  1.0533  10.757  2.7538 17.269  3.1680 -6.511568      4.197543  
1 1 1 16 27 9  o 35.244  1.3651 13.150  0.9619  12.677  1.3536  13.632  1.3670  34.577  1.9574 35.911  1.9033 -1.334221      2.730215  
1 1 1 16 27 10 o 11.422  2.7259 1.6419  0.7495  1.3263  1.0934  1.9215  1.0293  10.552  3.9071 12.291  3.8024 -1.739468      5.451886  
1 1 1 16 27 11 o 6.8295  2.1493 -0.0375 0.5377  -0.1298 0.6376  0.1897  1.0005  5.8726  2.6293 7.7864  3.4007 -1.913835      4.298654  
1 1 1 16 27 12 o 7.9992  2.2732 0.5789  0.5453  0.7276  0.6489  0.2215  1.0058  8.2209  3.0146 7.7776  3.4032 0.4433327      4.546362  
1 1 1 16 27 13 o 19.070  1.8529 4.2293  0.6047  4.3688  0.7186  3.8911  1.1188  20.296  1.7704 17.845  3.2556 2.450661       3.705832  
1 1 1 16 27 14 o 8.8350  2.4002 0.8384  0.5701  0.8229  0.6884  0.8723  1.0174  8.5610  3.1083 9.1090  3.6582 -0.5480223     4.800398  
1 1 1 16 27 15 o 10.766  2.4931 1.4721  0.5914  1.4501  0.7041  1.5249  1.0896  10.818  3.0961 10.714  3.9086 0.1043978      4.986248  
1 1 1 16 27 16 o 8.3654  2.5108 0.6384  0.7181  0.8968  0.8137  -0.2721 1.5272  8.7302  3.3363 8.0005  3.7530 0.7297058      5.021589  
1 1 1 16 27 17 o 8.4608  2.6185 0.5665  0.7183  0.4288  0.8115  1.0648  1.5434  7.4192  3.1466 9.5024  4.1863 -2.083206      5.237015  
1 1 1 16 27 18 o 10.676  2.8871 1.4886  0.7377  1.3036  0.8218  2.2564  1.6742  9.8892  3.4148 11.463  4.6562 -1.574088      5.774151  
1 1 1 16 27 19 f 13.152  2.4235 2.5379  0.6699  2.9735  0.8502  1.8245  1.0880  15.431  2.8621 10.874  3.9118 4.557234       4.846986  
1 1 1 16 27 20 o 6.5888  2.2407 -0.4471 0.7261  -0.4491 0.8242  -0.4403 1.5346  5.7475  2.7117 7.4302  3.5679 -1.682693      4.481462  
1 1 1 16 27 21 o 9.4416  2.3179 1.0446  0.3433  1.0227  0.3513  1.5093  1.6168  9.4169  1.9320 9.4664  4.2139 -0.4951286E-01 4.635710  
1 1 1 16 28 0  o 4.8298  2.6993 0.3489  0.3847  0.3489  0.3847  0.3489  0.3847  4.8298  2.6993 4.8298  2.6993 0.000000       0.000000  
1 1 1 16 28 1  o 7.2454  1.6137 0.5621  0.2536  0.5926  0.4258  0.5454  0.3156  7.4222  2.4600 7.0685  2.0893 0.3537636      3.227488  
1 1 1 16 28 2  o 11.679  2.0290 1.8223  0.4286  2.0205  0.4740  0.9357  1.0025  13.900  1.7052 9.4584  3.6824 4.441434       4.058037  
1 1 1 16 28 3  o 6.0459  1.9721 -0.2786 0.4357  -0.3475 0.4863  0.0016  0.9806  4.6664  2.1671 7.4254  3.2955 -2.758991      3.944140  
1 1 1 16 28 4  o 9.3213  2.2179 1.0261  0.4687  1.1500  0.5273  0.5595  1.0231  10.016  2.6072 8.6266  3.5887 1.389371       4.435850  
1 1 1 16 28 5  o 9.6133  2.2749 1.0689  0.4815  1.1139  0.5526  0.9271  0.9808  9.8220  2.7213 9.4046  3.6462 0.4173632      4.549798  
1 1 1 16 28 6  o 21.135  1.5935 5.1213  0.5517  5.4074  0.6356  4.2467  1.1113  22.902  1.3875 19.367  2.8690 3.535292       3.186941  
1 1 1 16 28 7  o 11.376  2.3689 1.4647  0.5107  1.3443  0.5821  1.8669  1.0642  10.753  2.7068 12.000  3.8884 -1.246671      4.737741  
1 1 1 16 28 8  o 13.378  2.1458 2.3783  0.5328  2.6933  0.6226  1.5156  1.0302  15.871  1.9614 10.884  3.8171 4.987144       4.291543  
1 1 1 16 28 9  o 12.771  2.6341 2.1228  0.7532  2.9715  1.0905  1.3488  1.0415  15.199  3.6317 10.343  3.8164 4.856517       5.268188  
1 1 1 16 28 10 o 8.0451  2.2530 0.6261  0.5380  0.8145  0.6370  0.1574  1.0048  8.4743  2.9986 7.6158  3.3635 0.8584781      4.506082  
1 1 1 16 28 11 o 9.0049  2.4024 0.8045  0.5452  0.5950  0.6449  1.3298  1.0209  7.7347  2.9660 10.275  3.7800 -2.540318      4.804741  
1 1 1 16 28 12 o 6.8426  2.1813 -0.1064 0.5594  -0.2740 0.6552  0.3446  1.0744  5.6016  2.5671 8.0836  3.5274 -2.482001      4.362611  
1 1 1 16 28 13 o 19.499  2.3967 4.3090  0.6749  4.0727  0.7369  5.5389  1.6813  19.427  1.8966 19.570  4.4023 -0.1433659     4.793457  
1 1 1 16 28 14 o 8.7022  2.6369 0.6548  0.6785  0.5034  0.7564  1.2776  1.5344  7.5157  3.1036 9.8886  4.2639 -2.372883      5.273821  
1 1 1 16 28 15 o 8.7008  2.4267 0.8829  0.7086  1.3825  0.7917  -1.1272 1.5882  10.168  3.3545 7.2333  3.5075 2.935011       4.853383  
1 1 1 16 28 16 o 8.4754  2.4633 0.7422  0.7073  1.1729  0.9107  0.0878  1.1226  9.4421  3.5518 7.5086  3.4141 1.933456       4.926586  
1 1 1 16 28 17 o 9.0795  2.7329 0.7871  0.7174  0.4537  0.8038  2.0925  1.5904  7.3410  3.1232 10.818  4.4857 -3.477086      5.465885  
1 1 1 16 28 18 o 8.4502  2.4983 0.8874  0.7177  1.1380  0.8147  0.0182  1.5170  9.0714  3.3697 7.8290  3.6894 1.242421       4.996662  
1 1 1 16 28 19 o 8.9344  2.5266 1.1744  0.7256  1.4596  0.8222  0.1707  1.5424  9.9705  3.4184 7.8983  3.7215 2.072239       5.053205  
1 1 1 16 28 20 o 12.209  2.2291 2.2046  0.2883  2.2092  0.2926  2.0532  1.6824  14.593  1.0026 9.8249  4.3440 4.768524       4.458190  
1 1 1 16 29 0  f 28.329  0.9156 8.1136  0.5175  8.1136  0.5175  8.1136  0.5175  28.329  0.9156 28.329  0.9156 0.000000       0.000000  
1 1 1 16 29 1  o 6.4472  1.7003 0.3928  0.2916  0.3748  0.4606  0.4048  0.3767  6.5066  2.5036 6.3877  2.3013 0.1188774      3.400561  
1 1 1 16 29 2  o 6.3120  1.6402 0.3819  0.2559  0.3482  0.4801  0.3953  0.3025  6.4715  2.5420 6.1526  2.0733 0.3188143      3.280328  
1 1 1 16 29 3  o 7.1713  2.1730 0.1164  0.4562  -0.0570 0.5105  0.8053  1.0173  5.3918  2.3872 8.9507  3.6317 -3.558977      4.346067  
1 1 1 16 29 4  o 9.3059  2.3488 0.7613  0.4743  0.5007  0.5336  1.7410  1.0347  7.1713  2.7132 11.440  3.8349 -4.269091      4.697652  
1 1 1 16 29 5  o 9.8236  2.2776 1.2197  0.5030  1.3491  0.5698  0.7623  1.0712  10.708  2.6674 8.9396  3.6926 1.768072       4.555196  
1 1 1 16 29 6  o 13.763  2.1051 2.6684  0.5243  3.1064  0.6068  1.3785  1.0413  17.115  1.7728 10.412  3.8187 6.703045       4.210161  
1 1 1 16 29 7  o 10.935  2.4047 1.4239  0.5241  1.3424  0.5984  1.6924  1.0859  10.618  2.7839 11.252  3.9216 -0.6336899     4.809323  
1 1 1 16 29 8  o 16.902  2.4777 3.6280  0.8075  3.4968  1.1930  3.7388  1.0969  16.370  3.7263 17.434  3.2666 -1.063822      4.955395  
1 1 1 16 29 9  o 16.429  2.8858 3.2322  0.9513  1.8657  1.1482  6.2245  1.6990  11.530  4.0311 21.328  4.1306 -9.797826      5.771629  
1 1 1 16 29 10 o 8.1300  2.5450 -0.3796 0.6288  -0.8718 0.6897  2.0458  1.5309  4.8167  2.3303 11.443  4.5252 -6.626671      5.089943  
1 1 1 16 29 11 o 12.515  2.6225 2.3292  0.6743  2.4335  0.7445  1.8533  1.5904  14.208  2.7171 10.822  4.4864 3.386037       5.245027  
1 1 1 16 29 12 o 5.7127  1.9614 -0.9752 0.6760  -0.3127 0.7420  -4.2131 1.6402  5.7760  2.6802 5.6494  2.8643 0.1265645      3.922704  
1 1 1 16 29 13 o 15.125  2.5432 2.9500  0.7322  2.5265  0.9041  3.7573  1.2483  13.909  3.2963 16.341  3.8737 -2.431863      5.086382  
1 1 1 16 29 14 o 7.4010  2.4530 -0.4126 0.7662  -0.8871 0.8850  1.0068  1.5309  5.5116  2.6619 9.2903  4.1211 -3.778680      4.905976  
1 1 1 16 29 15 o 13.407  2.4375 3.0645  0.7396  3.5026  0.8285  1.3456  1.6411  17.279  2.3974 9.5345  4.2449 7.744495       4.875082  
1 1 1 16 29 16 o 8.2285  2.5492 0.6921  0.7119  0.6602  0.8034  0.8088  1.5359  7.7427  3.1980 8.7143  3.9706 -0.9716048     5.098322  
1 1 1 16 29 17 o 10.883  2.7429 1.8689  0.6867  1.8044  0.7529  2.1875  1.6745  11.375  3.1845 10.391  4.4670 0.9842911      5.485872  
1 1 1 16 29 18 o 7.3430  2.2933 0.5065  0.6173  0.4988  0.7235  0.5272  1.1838  7.0161  2.9732 7.6698  3.4923 -0.6536660     4.586524  
1 1 1 16 30 0  o 4.5725  2.7642 0.2663  0.4537  0.2663  0.4537  0.2663  0.4537  4.5725  2.7642 4.5725  2.7642 0.000000       0.000000  
1 1 1 16 30 1  o 5.7634  1.6846 0.1713  0.3146  0.3112  0.4796  0.0655  0.4168  6.3012  2.5195 5.2256  2.2369 1.075634       3.369193  
1 1 1 16 30 2  o 16.953  0.9979 2.9618  0.3298  3.1527  0.5358  2.8453  0.4184  17.318  1.5469 16.588  1.2611 0.7296600      1.995790  
1 1 1 16 30 3  o 14.119  1.1658 2.1426  0.2879  2.0397  0.5538  2.1807  0.3370  13.682  2.0238 14.555  1.1576 -0.8732204     2.331525  
1 1 1 16 30 4  o 10.095  2.3248 1.4416  0.5408  1.6361  0.5733  -0.1333 1.6312  11.816  2.5023 8.3729  3.9189 3.443528       4.649632  
1 1 1 16 30 5  o 9.2847  2.5871 1.0085  0.5958  1.0322  0.6415  0.8604  1.6059  9.1270  3.0196 9.4425  4.2016 -0.3154917     5.174133  
1 1 1 16 30 6  f 10.775  2.3518 1.7863  0.6477  2.1745  0.7102  -0.1326 1.5789  13.403  2.7439 8.1463  3.8204 5.256886       4.703677  
1 1 1 16 30 7  o 10.562  2.7246 1.5463  0.6697  1.5518  0.7299  1.5166  1.6832  10.902  3.1629 10.221  4.4372 0.6810074      5.449145  
1 1 1 16 30 8  o 10.976  4.6743 0.0000  0.0000  ?       ?       2.0366  1.8036  ?       ?      10.976  4.6743 ?              ?         
1 1 1 16 30 9  o 10.214  3.2870 1.3777  0.7614  1.3777  0.7614  ?       ?       10.214  3.2870 ?       ?      ?              ?         
1 1 1 16 30 10 o 6.7666  2.2253 -0.1615 0.6755  0.1133  0.7630  -1.1580 1.4529  6.6197  2.9263 6.9136  3.3532 -0.2938399     4.450526  
1 1 1 16 30 11 f 14.230  2.8029 2.2506  0.6786  1.6925  0.7472  4.8792  1.6216  11.275  3.1775 17.185  4.6183 -5.909845      5.605829  
1 1 1 16 30 12 o 12.172  2.3761 2.4066  0.6805  2.7733  0.7672  1.0519  1.4744  15.266  2.5127 9.0784  4.0335 6.187107       4.752161  
1 1 1 16 30 13 o 8.9549  2.5922 1.0424  0.6469  1.0259  0.7096  1.1237  1.5737  8.7661  3.1585 9.1437  4.1112 -0.3775482     5.184422  
1 1 1 16 30 14 o 9.1687  2.6566 1.1775  0.7029  1.1348  0.7867  1.3466  1.5652  9.0072  3.3177 9.3302  4.1500 -0.3229084     5.313174  
1 1 1 16 30 15 o 10.099  2.5564 1.5408  0.6153  1.4241  0.7221  1.8500  1.1754  9.9593  3.2007 10.239  3.9870 -0.2796812     5.112763  
1 1 1 16 31 0  o 15.498  1.8333 2.5980  0.5549  2.5980  0.5549  2.5980  0.5549  15.498  1.8333 15.498  1.8333 0.000000       0.000000  
1 1 1 16 31 1  o 11.205  1.7251 1.4902  0.3743  1.4053  0.5615  1.5581  0.5022  10.772  2.6262 11.637  2.2375 -0.8645458     3.450134  
1 1 1 16 31 2  o 8.4705  1.9715 0.8540  0.3762  0.9440  0.6267  0.8032  0.4704  8.7387  2.9844 8.2023  2.5770 0.5363703      3.943060  
1 1 1 16 31 3  o 8.7910  1.8548 0.9779  0.3553  0.6735  0.6407  1.1131  0.4270  7.7865  2.9651 9.7955  2.2291 -2.008998      3.709517  
1 1 1 16 31 4  o 10.336  1.6638 1.5138  0.3123  0.6574  0.6823  1.7407  0.3512  7.7800  3.0361 12.891  1.3622 -5.111294      3.327699  
1 1 1 16 31 5  o 12.108  2.8392 1.8605  0.6481  1.6366  0.7056  3.0682  1.6386  11.257  3.0560 12.959  4.7860 -1.701819      5.678435  
1 1 1 16 31 6  o 8.1518  2.4542 0.6753  0.6435  0.7896  0.7143  0.1829  1.4827  8.1432  3.1219 8.1605  3.7875 -0.1738071E-01 4.908314  
1 1 1 16 31 7  o 11.996  3.0641 2.2669  0.9431  1.4463  1.1906  3.6490  1.5451  9.8040  3.9491 14.188  4.6861 -4.384054      6.128207  
1 1 1 16 31 8  o 8.6321  2.4021 0.9925  0.5975  1.1615  0.6494  0.0590  1.5259  9.3474  3.0380 7.9167  3.7218 1.430702       4.804286  
1 1 1 16 31 9  o 6.7153  2.2763 -0.3338 0.5847  -0.4968 0.6333  0.6071  1.5215  4.9511  2.3539 8.4796  3.8968 -3.528562      4.552603  
1 1 1 16 31 10 o 12.414  2.5743 1.8243  0.5929  1.3466  0.6698  3.5538  1.2745  9.9699  3.0637 14.859  4.1378 -4.889152      5.148580  
1 1 1 16 31 11 f 14.639  2.3715 2.6847  0.6103  2.3115  0.7041  3.8119  1.2237  13.552  2.6937 15.727  3.9038 -2.175015      4.743001  
1 1 1 16 31 12 o 8.1417  2.3887 0.8408  0.5914  0.8096  0.6834  0.9339  1.1804  7.8893  3.0467 8.3940  3.6797 -0.5046997     4.777333  
1 1 1 16 32 0  o 4.7190  2.8832 0.3050  0.5054  0.3050  0.5054  0.3050  0.5054  4.7190  2.8832 4.7190  2.8832 0.000000       0.000000  
1 1 1 16 32 1  o 4.5288  1.5078 -0.4600 0.3538  -0.0652 0.5307  -0.7761 0.4748  5.2770  2.3792 3.7806  1.8528 1.496400       3.015527  
1 1 1 16 32 2  o 7.4965  1.6770 0.3725  0.3552  1.4152  0.5609  -0.3255 0.4589  10.608  2.6490 4.3850  2.0571 6.222880       3.353928  
1 1 1 16 32 3  o 8.2579  1.8229 0.8797  0.3496  0.5615  0.5753  1.0658  0.4402  7.1396  2.7876 9.3762  2.3498 -2.236557      3.645795  
1 1 1 16 32 4  o 6.9808  1.8361 0.5585  0.3397  0.4083  0.5957  0.6309  0.4135  6.6989  2.7584 7.2628  2.4241 -0.5638647     3.672230  
1 1 1 16 32 5  o 6.3665  1.7350 0.4250  0.3094  0.1313  0.6059  0.5286  0.3599  5.9932  2.6317 6.7398  2.2616 -0.7465758     3.469972  
1 1 1 16 32 6  o 8.8648  2.6798 1.1058  0.8470  1.3628  1.2001  0.8506  1.1957  9.3285  3.8841 8.4011  3.6930 0.9274817      5.359518  
1 1 1 16 32 7  o 13.820  2.8936 3.2030  0.8576  3.0349  1.2034  3.3764  1.2224  13.366  4.1066 14.274  4.0776 -0.9087954     5.787144  
1 1 1 16 32 8  o 5.9426  1.9710 -0.1983 0.5717  0.1038  0.6543  -1.1744 1.1760  5.9949  2.6743 5.8903  2.8960 0.1046295      3.941942  
1 1 1 17 0  1  o 8.0724  3.4104 0.9267  0.5530  0.9267  0.5530  0.9267  0.5530  8.0724  3.4104 8.0724  3.4104 0.000000       0.000000  
1 1 1 17 0  2  o 60.229  0.9944 36.322  1.1971  36.322  1.1971  36.322  1.1971  60.229  0.9944 60.229  0.9944 0.000000       0.000000  
1 1 1 17 0  3  o 21.990  1.9236 4.9540  0.8337  4.9540  0.8337  4.9540  0.8337  21.990  1.9236 21.990  1.9236 0.000000       0.000000  
1 1 1 17 0  4  o 52.050  1.0163 27.136  1.0570  27.136  1.0570  27.136  1.0570  52.050  1.0163 52.050  1.0163 0.000000       0.000000  
1 1 1 17 0  5  o 19.536  2.2586 3.9764  0.8624  3.9764  0.8624  3.9764  0.8624  19.536  2.2586 19.536  2.2586 0.000000       0.000000  
1 1 1 17 0  6  o 84.647  1.3157 71.761  2.2262  71.761  2.2262  71.761  2.2262  84.647  1.3157 84.647  1.3157 0.000000       0.000000  
1 1 1 17 0  7  o 87.252  1.3394 76.245  2.3361  76.245  2.3361  76.245  2.3361  87.252  1.3394 87.252  1.3394 0.000000       0.000000  
1 1 1 17 0  8  o 4.1754  2.8407 -0.3160 0.6899  -0.3160 0.6899  -0.3160 0.6899  4.1754  2.8407 4.1754  2.8407 0.000000       0.000000  
1 1 1 17 0  9  o 79.043  1.0722 62.552  1.6943  62.552  1.6943  62.552  1.6943  79.043  1.0722 79.043  1.0722 0.000000       0.000000  
1 1 1 17 0  10 o 24.149  1.6304 5.9203  0.7802  5.9203  0.7802  5.9203  0.7802  24.149  1.6304 24.149  1.6304 0.000000       0.000000  
1 1 1 17 0  11 f 21.519  1.5350 4.7070  0.6539  4.7070  0.6539  4.7070  0.6539  21.519  1.5350 21.519  1.5350 0.000000       0.000000  
1 1 1 17 0  12 o 28.735  1.2440 8.3104  0.7120  8.3104  0.7120  8.3104  0.7120  28.735  1.2440 28.735  1.2440 0.000000       0.000000  
1 1 1 17 0  13 o 6.9608  3.6135 0.7176  0.6444  0.7176  0.6444  0.7176  0.6444  6.9608  3.6135 6.9608  3.6135 0.000000       0.000000  
1 1 1 17 0  14 o 23.106  1.5400 5.4191  0.7053  5.4191  0.7053  5.4191  0.7053  23.106  1.5400 23.106  1.5400 0.000000       0.000000  
1 1 1 17 0  15 o 44.188  1.0535 19.576  0.9299  19.576  0.9299  19.576  0.9299  44.188  1.0535 44.188  1.0535 0.000000       0.000000  
1 1 1 17 0  16 o 7.9113  3.7830 0.9323  0.6821  0.9323  0.6821  0.9323  0.6821  7.9113  3.7830 7.9113  3.7830 0.000000       0.000000  
1 1 1 17 0  17 o 40.942  1.0886 16.817  0.8900  16.817  0.8900  16.817  0.8900  40.942  1.0886 40.942  1.0886 0.000000       0.000000  
1 1 1 17 0  18 o 20.532  1.8119 4.3270  0.7330  4.3270  0.7330  4.3270  0.7330  20.532  1.8119 20.532  1.8119 0.000000       0.000000  
1 1 1 17 0  19 o 29.590  1.3570 8.8279  0.7994  8.8279  0.7994  8.8279  0.7994  29.590  1.3570 29.590  1.3570 0.000000       0.000000  
1 1 1 17 0  20 o 20.865  1.8188 4.4704  0.7480  4.4704  0.7480  4.4704  0.7480  20.865  1.8188 20.865  1.8188 0.000000       0.000000  
1 1 1 17 0  21 o 25.486  1.4617 6.5811  0.7399  6.5811  0.7399  6.5811  0.7399  25.486  1.4617 25.486  1.4617 0.000000       0.000000  
1 1 1 17 0  22 o 6.3977  3.5533 0.5873  0.6610  0.5873  0.6610  0.5873  0.6610  6.3977  3.5533 6.3977  3.5533 0.000000       0.000000  
1 1 1 17 0  23 o 17.730  2.8336 3.3736  0.9420  3.3736  0.9420  3.3736  0.9420  17.730  2.8336 17.730  2.8336 0.000000       0.000000  
1 1 1 17 0  24 o 63.873  1.1146 40.957  1.4229  40.957  1.4229  40.957  1.4229  63.873  1.1146 63.873  1.1146 0.000000       0.000000  
1 1 1 17 0  25 o 12.294  3.2131 1.8246  0.6812  1.8246  0.6812  1.8246  0.6812  12.294  3.2131 12.294  3.2131 0.000000       0.000000  
1 1 1 17 0  26 o 8.8818  3.7213 1.1570  0.6595  1.1570  0.6595  1.1570  0.6595  8.8818  3.7213 8.8818  3.7213 0.000000       0.000000  
1 1 1 17 0  27 o 5.3448  3.2716 0.3055  0.6532  0.3055  0.6532  0.3055  0.6532  5.3448  3.2716 5.3448  3.2716 0.000000       0.000000  
1 1 1 17 0  28 o 24.177  1.5543 5.9842  0.7452  5.9842  0.7452  5.9842  0.7452  24.177  1.5543 24.177  1.5543 0.000000       0.000000  
1 1 1 17 0  29 o 21.763  1.7094 4.9010  0.7350  4.9010  0.7350  4.9010  0.7350  21.763  1.7094 21.763  1.7094 0.000000       0.000000  
1 1 1 17 0  30 o 22.698  1.6537 5.3382  0.7427  5.3382  0.7427  5.3382  0.7427  22.698  1.6537 22.698  1.6537 0.000000       0.000000  
1 1 1 17 0  31 o 5.2971  3.2914 0.3056  0.6807  0.3056  0.6807  0.3056  0.6807  5.2971  3.2914 5.2971  3.2914 0.000000       0.000000  
1 1 1 17 0  32 o 4.0274  2.7670 -0.2853 0.6853  -0.2853 0.6853  -0.2853 0.6853  4.0274  2.7670 4.0274  2.7670 0.000000       0.000000  
1 1 1 17 0  33 f 9.5685  3.8478 1.4075  0.7135  1.4075  0.7135  1.4075  0.7135  9.5685  3.8478 9.5685  3.8478 0.000000       0.000000  
1 1 1 17 0  34 o 9.1556  4.6332 1.5844  1.0441  1.5844  1.0441  1.5844  1.0441  9.1556  4.6332 9.1556  4.6332 0.000000       0.000000  
1 1 1 17 0  35 o 5.5671  3.5492 0.3831  0.8471  0.3831  0.8471  0.3831  0.8471  5.5671  3.5492 5.5671  3.5492 0.000000       0.000000  
1 1 1 17 0  36 o 3.2706  2.3678 -0.9463 0.7272  -0.9463 0.7272  -0.9463 0.7272  3.2706  2.3678 3.2706  2.3678 0.000000       0.000000  
1 1 1 17 1  0  o 88.742  1.3361 78.868  2.3701  78.868  2.3701  78.868  2.3701  88.742  1.3361 88.742  1.3361 0.000000       0.000000  
1 1 1 17 1  1  o 74.688  0.8201 55.589  1.1909  54.757  1.5105  56.957  1.9359  73.963  1.0211 75.413  1.2835 -1.449951      1.640156  
1 1 1 17 1  2  o 54.553  0.7042 29.764  0.7679  30.538  1.1068  29.046  1.0664  55.236  1.0019 53.870  0.9898 1.366047       1.408310  
1 1 1 17 1  3  o 38.856  0.7775 15.116  0.6041  15.069  0.8606  15.161  0.8483  38.797  1.1091 38.915  1.0899 -0.1187401     1.554982  
1 1 1 17 1  4  o 21.320  1.1130 4.6870  0.4604  5.6958  0.6316  3.5428  0.6726  23.846  1.3242 18.794  1.7894 5.052238       2.226073  
1 1 1 17 1  5  o 42.443  0.7039 18.104  0.5924  18.653  0.7948  17.419  0.8887  43.172  0.9205 41.714  1.0653 1.458118       1.407854  
1 1 1 17 1  6  o 8.2770  2.0158 0.4943  0.4323  0.0653  0.5743  1.0552  0.6568  6.3896  2.6753 10.164  3.0161 -3.774929      4.031629  
1 1 1 17 1  7  o 30.698  0.8483 9.2949  0.5154  8.5154  0.6725  10.405  0.8024  29.163  1.1529 32.233  1.2446 -3.070059      1.696538  
1 1 1 17 1  8  o 56.402  0.6783 31.958  0.7589  32.848  1.0187  30.848  1.1377  57.291  0.8891 55.512  1.0248 1.778240       1.356677  
1 1 1 17 1  9  o 19.129  1.3829 3.6906  0.5226  4.4267  0.7489  2.9918  0.7297  21.003  1.7827 17.255  2.1145 3.748676       2.765718  
1 1 1 17 1  10 o 51.923  0.7517 26.996  0.7805  27.036  1.1110  26.956  1.0968  51.961  1.0691 51.885  1.0569 0.7618332E-01  1.503315  
1 1 1 17 1  11 o 24.309  1.1471 5.9425  0.5518  4.8686  0.7678  7.0893  0.7935  22.027  1.7429 26.592  1.4919 -4.565281      2.294247  
1 1 1 17 1  12 o 36.460  0.9933 13.434  0.7094  13.917  0.9242  12.742  1.1066  37.273  1.2398 35.647  1.5522 1.626949       1.986542  
1 1 1 17 1  13 o 27.623  1.0337 7.7284  0.5616  7.1823  0.8592  8.1357  0.7420  26.755  1.6057 28.492  1.3022 -1.736647      2.067352  
1 1 1 17 1  14 o 8.7162  2.1479 0.6775  0.4634  0.5145  0.6487  0.8472  0.6621  8.0993  3.0073 9.3331  3.0676 -1.233786      4.295802  
1 1 1 17 1  15 o 31.404  0.8870 9.8964  0.5565  10.202  0.7776  9.5755  0.7969  31.903  1.2186 30.904  1.2893 0.9991875      1.774059  
1 1 1 17 1  16 o 53.159  0.6952 28.227  0.7381  26.689  1.0129  29.969  1.0779  51.620  0.9811 54.699  0.9853 -3.079327      1.390473  
1 1 1 17 1  17 o 54.470  0.7030 29.726  0.7659  29.943  1.0847  29.510  1.0815  54.669  0.9921 54.271  0.9964 0.3976440      1.406056  
1 1 1 17 1  18 o 36.136  0.8413 13.096  0.6080  13.194  0.8615  12.998  0.8582  36.271  1.1876 36.001  1.1919 0.2699013      1.682562  
1 1 1 17 1  19 o 23.713  1.1150 5.6513  0.5282  5.2836  0.7388  6.0358  0.7555  22.922  1.6116 24.505  1.5414 -1.583164      2.230044  
1 1 1 17 1  20 o 32.033  0.9293 10.504  0.5707  11.062  0.7229  9.5800  0.9297  33.208  1.0885 30.858  1.5064 2.349463       1.858514  
1 1 1 17 1  21 o 18.330  1.4181 3.3633  0.5052  3.2410  0.6375  3.5698  0.8281  17.912  1.7795 18.749  2.2086 -0.8362484     2.836258  
1 1 1 17 1  22 o 37.745  0.9114 14.328  0.6871  15.352  0.9837  13.353  0.9602  39.066  1.2590 36.424  1.3180 2.642887       1.822709  
1 1 1 17 1  23 o 25.067  1.3318 6.3232  0.6617  6.7844  1.0191  5.9871  0.8700  25.832  1.9726 24.302  1.7900 1.530048       2.663651  
1 1 1 17 1  24 o 25.847  1.1684 6.7670  0.6039  6.9003  0.8638  6.6395  0.8445  26.095  1.6551 25.598  1.6496 0.4967670      2.336762  
1 1 1 17 1  25 o 41.323  0.7695 17.205  0.6359  17.574  0.9013  16.840  0.8973  41.766  1.0789 40.879  1.0975 0.8867188      1.539034  
1 1 1 17 1  26 o 8.7113  2.1460 0.7360  0.4644  0.5247  0.6430  0.9663  0.6714  7.8916  2.9805 9.5310  3.0885 -1.639410      4.292059  
1 1 1 17 1  27 o 25.046  1.0524 6.4050  0.5261  6.6851  0.7336  6.1083  0.7550  25.628  1.4312 24.463  1.5432 1.165314       2.104709  
1 1 1 17 1  28 o 10.521  2.0248 1.2160  0.4759  1.8663  0.6704  0.5555  0.6757  13.020  2.6666 8.0231  3.0479 4.996690       4.049701  
1 1 1 17 1  29 f 7.8498  2.0977 0.4893  0.4735  0.8766  0.6702  0.1033  0.6690  9.0400  3.0862 6.6596  2.8418 2.380443       4.195329  
1 1 1 17 1  30 o 5.9565  1.8870 -0.1658 0.4677  -0.0025 0.6637  -0.3268 0.6591  6.2958  2.7596 5.6172  2.5744 0.6786256      3.773997  
1 1 1 17 1  31 o 8.8114  2.1818 0.8525  0.4809  0.6455  0.6815  1.0580  0.6789  8.0909  3.0646 9.5319  3.1062 -1.441040      4.363505  
1 1 1 17 1  32 o 17.500  1.5042 3.3418  0.5216  3.8478  0.7407  2.8442  0.7346  18.927  1.9566 16.073  2.2851 2.854803       3.008351  
1 1 1 17 1  33 o 19.160  1.5323 3.9723  0.5762  3.6998  0.7377  4.3989  0.9230  18.462  1.9978 19.857  2.3240 -1.394697      3.064673  
1 1 1 17 1  34 o 9.2004  2.4218 0.8686  0.5833  0.4064  0.7091  1.8357  1.0257  7.1419  2.9804 11.259  3.8181 -4.117033      4.843615  
1 1 1 17 1  35 o 5.0911  1.7601 -1.0407 0.5837  -1.7462 1.0089  -0.6858 0.7156  5.1245  2.5463 5.0577  2.4305 0.6680822E-01  3.520138  
1 1 1 17 1  36 o 5.8510  1.9242 -0.3619 0.5469  0.2619  0.8384  -0.8242 0.7217  6.8478  3.0421 4.8542  2.3571 1.993623       3.848460  
1 1 1 17 2  0  o 2.9322  2.1377 -1.1985 0.6444  -1.1985 0.6444  -1.1985 0.6444  2.9322  2.1377 2.9322  2.1377 0.000000       0.000000  
1 1 1 17 2  1  o 32.151  0.8684 10.354  0.5574  10.400  0.7672  10.302  0.8113  32.228  1.1902 32.073  1.2648 0.1544418      1.736724  
1 1 1 17 2  2  o 64.854  0.7056 42.100  0.9150  42.149  1.2799  42.049  1.3087  64.893  0.9861 64.814  1.0096 0.7853699E-01  1.411299  
1 1 1 17 2  3  o 69.003  0.6714 47.480  0.9110  46.725  1.1804  48.593  1.4326  68.332  0.8638 69.674  1.0280 -1.342476      1.342744  
1 1 1 17 2  4  o 68.333  0.6718 46.355  0.8988  44.957  1.1503  48.546  1.4401  67.027  0.8581 69.640  1.0340 -2.613373      1.343652  
1 1 1 17 2  5  o 28.208  0.8121 7.9773  0.4566  8.8161  0.6500  7.1604  0.6415  29.676  1.0952 26.741  1.1994 2.934443       1.624168  
1 1 1 17 2  6  o 35.617  0.7061 12.698  0.5029  12.892  0.7119  12.505  0.7106  35.889  0.9919 35.346  1.0051 0.5428848      1.412132  
1 1 1 17 2  7  o 50.529  0.6774 25.458  0.6775  26.199  1.0421  24.916  0.8916  51.160  1.0185 49.898  0.8934 1.262337       1.354815  
1 1 1 17 2  8  o 13.855  1.5640 1.9611  0.4216  1.7369  0.5926  2.1909  0.6000  12.939  2.3789 14.771  2.0311 -1.831994      3.128020  
1 1 1 17 2  9  o 45.125  0.6619 20.384  0.5972  20.932  0.8460  19.840  0.8431  45.729  0.9250 44.520  0.9469 1.208908       1.323729  
1 1 1 17 2  10 o 26.192  0.9114 6.8755  0.4773  6.9512  0.6687  6.7968  0.6815  26.340  1.2693 26.044  1.3083 0.2957478      1.822805  
1 1 1 17 2  11 o 44.408  0.6839 19.747  0.6071  20.430  0.8593  19.066  0.8580  45.176  0.9510 43.640  0.9830 1.535736       1.367776  
1 1 1 17 2  12 o 60.790  0.8049 36.523  0.9072  35.742  1.0885  38.299  1.6414  59.756  0.9108 61.823  1.3275 -2.067535      1.609893  
1 1 1 17 2  13 o 23.372  1.2335 5.4855  0.5762  5.4598  0.8288  5.5097  0.8017  23.317  1.7772 23.427  1.7112 -0.1098728     2.467093  
1 1 1 17 2  14 o 66.455  0.7715 44.223  1.0251  43.182  1.4332  45.314  1.4669  65.654  1.0915 67.256  1.0905 -1.601685      1.542908  
1 1 1 17 2  15 o 33.631  0.9712 11.342  0.6528  11.390  0.9414  11.298  0.9061  33.697  1.3968 33.565  1.3498 0.1325073      1.942419  
1 1 1 17 2  16 f 51.155  0.7705 26.142  0.7784  26.716  1.2058  25.732  1.0193  51.627  1.1678 50.683  1.0056 0.9442177      1.541055  
1 1 1 17 2  17 o 44.102  0.7579 19.483  0.6683  18.994  0.9325  19.999  0.9583  43.534  1.0710 44.671  1.0727 -1.137165      1.515805  
1 1 1 17 2  18 o 39.583  0.8010 15.708  0.6340  15.607  0.8873  15.812  0.9063  39.455  1.1245 39.712  1.1411 -0.2571182     1.602065  
1 1 1 17 2  19 o 26.258  1.0371 6.8990  0.5218  6.8295  0.6490  7.0261  0.8774  26.089  1.2438 26.427  1.6600 -0.3378887     2.074275  
1 1 1 17 2  20 o 40.917  0.8021 16.804  0.6289  16.812  0.7845  16.789  1.0522  40.951  0.9579 40.882  1.2868 0.6904602E-01  1.604207  
1 1 1 17 2  21 o 30.341  1.0877 8.9174  0.5995  8.4554  0.7039  10.137  1.1438  29.009  1.2132 31.672  1.8056 -2.663195      2.175354  
1 1 1 17 2  22 o 25.756  1.2957 6.8214  0.6254  7.0299  0.7682  6.4119  1.0768  26.408  1.4545 25.104  2.1446 1.304211       2.591356  
1 1 1 17 2  23 o 22.766  1.0874 5.2175  0.4939  4.9809  0.6709  5.4976  0.7299  22.208  1.5104 23.323  1.5647 -1.115061      2.174772  
1 1 1 17 2  24 o 6.9657  2.1017 0.0141  0.5228  0.2181  0.7296  -0.2012 0.7494  7.4046  3.0516 6.5268  2.8908 0.8778267      4.203427  
1 1 1 17 2  25 o 25.068  1.0378 6.3756  0.5200  6.4814  0.7263  6.2645  0.7447  25.288  1.4361 24.847  1.4986 0.4413033      2.075607  
1 1 1 17 2  26 o 30.686  0.9149 9.5367  0.5613  9.3817  0.7808  9.7024  0.8074  30.432  1.2828 30.941  1.3047 -0.5088844     1.829715  
1 1 1 17 2  27 o 13.867  1.8241 2.0895  0.4869  2.0835  0.6714  2.0961  0.7072  13.870  2.5125 13.864  2.6451 0.5993843E-02  3.648231  
1 1 1 17 2  28 o 25.841  1.0346 6.8031  0.5342  6.4356  0.7378  7.2081  0.7745  25.107  1.4692 26.575  1.4571 -1.468702      2.069237  
1 1 1 17 2  29 o 13.348  1.9044 1.9807  0.4984  2.4593  0.7097  1.5150  0.7001  15.201  2.3344 11.496  3.0097 3.704879       3.808885  
1 1 1 17 2  30 o 20.024  1.3083 4.2316  0.5197  4.8823  0.7417  3.6039  0.7284  21.611  1.7160 18.438  1.9753 3.173223       2.616594  
1 1 1 17 2  31 o 15.872  1.6134 2.7403  0.5094  3.0217  0.7168  2.4533  0.7240  16.774  2.1366 14.970  2.4181 1.803772       3.226811  
1 1 1 17 2  32 o 6.8002  2.1024 0.1093  0.5344  0.1113  0.6937  0.1063  0.8379  6.5616  2.8486 7.0389  3.0929 -0.4772472     4.204831  
1 1 1 17 2  33 o 9.1908  2.4574 0.8826  0.5734  0.6296  0.6801  1.5042  1.0663  7.8248  3.0357 10.557  3.8651 -2.732108      4.914709  
1 1 1 17 2  34 o 9.3754  2.2662 1.1319  0.5112  1.1400  0.7154  1.1234  0.7309  9.4098  3.1887 9.3410  3.2209 0.6874275E-01  4.532340  
1 1 1 17 2  35 o 8.4479  2.2400 0.8999  0.5214  1.1678  0.7462  0.6444  0.7288  9.2510  3.2483 7.6448  3.0854 1.606252       4.480081  
1 1 1 17 2  36 o 7.0366  2.1539 0.3253  0.6033  -0.5545 1.0133  0.8086  0.7510  6.1057  2.9239 7.9675  3.1635 -1.861798      4.307806  
1 1 1 17 3  0  o 25.195  1.2224 6.3970  0.6129  6.3970  0.6129  6.3970  0.6129  25.195  1.2224 25.195  1.2224 0.000000       0.000000  
1 1 1 17 3  1  o 29.162  0.8671 8.5997  0.4972  9.0351  0.6560  8.0123  0.7620  30.042  1.0919 28.282  1.3472 1.759783       1.734104  
1 1 1 17 3  2  o 58.946  0.6556 34.798  0.7674  34.570  1.1546  34.979  1.0270  58.769  0.9823 59.122  0.8685 -0.3525696     1.311228  
1 1 1 17 3  3  o 82.970  0.7482 68.914  1.2415  69.671  1.7553  68.156  1.7562  83.426  1.0520 82.513  1.0642 0.9130096      1.496425  
1 1 1 17 3  4  o 22.369  1.1174 5.0164  0.4989  5.0302  0.6847  5.0007  0.7284  22.404  1.5282 22.335  1.6307 0.6905556E-01  2.234855  
1 1 1 17 3  5  o 48.863  0.6805 23.822  0.6531  23.514  0.8444  24.282  1.0301  48.474  0.8710 49.252  1.0458 -0.7776031     1.361007  
1 1 1 17 3  6  o 26.524  0.8466 7.0561  0.4483  7.4624  0.6295  6.6382  0.6385  27.301  1.1530 25.747  1.2400 1.554352       1.693202  
1 1 1 17 3  7  o 12.947  1.5960 1.7115  0.4045  1.7546  0.5690  1.6674  0.5753  13.217  2.1526 12.677  2.3571 0.5396318      3.192077  
1 1 1 17 3  8  o 25.779  0.8806 6.6562  0.4535  7.0988  0.6467  6.2281  0.6360  26.623  1.2145 24.935  1.2754 1.687941       1.761164  
1 1 1 17 3  9  o 24.099  0.9477 5.8206  0.4566  5.8577  0.6377  5.7814  0.6540  24.178  1.3186 24.019  1.3615 0.1595707      1.895412  
1 1 1 17 3  10 o 26.815  0.8861 7.1999  0.4750  7.0876  0.6604  7.3203  0.6838  26.599  1.2413 27.031  1.2648 -0.4323006     1.772162  
1 1 1 17 3  11 o 12.679  1.7681 1.6705  0.4320  1.5920  0.5936  1.7589  0.6298  12.357  2.4893 13.001  2.5116 -0.6440773     3.536192  
1 1 1 17 3  12 o 57.626  0.6467 33.238  0.7451  33.131  1.0386  33.351  1.0695  57.531  0.9026 57.721  0.9265 -0.1895866     1.293464  
1 1 1 17 3  13 o 29.172  0.8819 8.4891  0.5133  7.7668  0.7005  9.3264  0.7542  27.838  1.2581 30.507  1.2361 -2.668425      1.763765  
1 1 1 17 3  14 o 5.9298  1.8775 -0.3888 0.4805  0.0350  0.6252  -1.0004 0.7511  6.5528  2.7697 5.3068  2.5356 1.246051       3.755095  
1 1 1 17 3  15 o 34.615  0.8856 12.023  0.6032  12.073  0.7865  11.952  0.9400  34.711  1.1330 34.520  1.3615 0.1904984      1.771289  
1 1 1 17 3  16 o 44.900  0.8548 20.200  0.7674  20.703  1.1014  19.727  1.0698  45.441  1.2118 44.358  1.2058 1.083439       1.709565  
1 1 1 17 3  17 o 47.039  0.8591 22.191  0.8080  22.179  1.1539  22.203  1.1319  47.025  1.2269 47.053  1.2028 -0.2778244E-01 1.718117  
1 1 1 17 3  18 o 11.606  1.9857 1.5344  0.4794  1.9972  0.5969  0.6926  0.8049  14.067  2.1215 9.1454  3.3572 4.921919       3.971324  
1 1 1 17 3  19 o 29.471  0.9798 9.0655  0.5453  9.9566  0.6888  7.5697  0.8924  31.511  1.0929 27.431  1.6266 4.080601       1.959692  
1 1 1 17 3  20 o 6.4247  1.9403 -0.1180 0.4761  0.3303  0.5956  -0.9114 0.7923  7.2397  2.8342 5.6097  2.6508 1.629943       3.880612  
1 1 1 17 3  21 o 34.458  1.0491 12.249  0.6741  12.815  0.8279  11.133  1.1613  35.719  1.1589 33.198  1.7491 2.521072       2.098137  
1 1 1 17 3  22 o 30.740  0.9890 9.6348  0.5967  10.216  0.7870  8.8497  0.9151  31.868  1.2349 29.612  1.5451 2.255960       1.977954  
1 1 1 17 3  23 o 35.620  0.8639 12.600  0.5939  12.144  0.7416  13.415  0.9917  34.762  1.0666 36.478  1.3593 -1.716457      1.727830  
1 1 1 17 3  24 o 12.624  2.1891 1.8137  0.5556  2.1298  0.6851  1.2061  0.9497  14.386  2.3810 10.861  3.6740 3.525018       4.378120  
1 1 1 17 3  25 o 8.8133  2.2367 0.6976  0.5004  0.5018  0.6558  0.9704  0.7742  7.8911  3.0012 9.7355  3.3172 -1.844319      4.473345  
1 1 1 17 3  26 o 8.2846  2.1542 0.6192  0.4710  0.5174  0.6536  0.7293  0.6795  7.8938  2.9979 8.6754  3.0943 -0.7816434     4.308355  
1 1 1 17 3  27 o 35.097  0.8462 12.481  0.5936  12.656  0.8278  12.296  0.8516  35.359  1.1705 34.834  1.2224 0.5252457      1.692459  
1 1 1 17 3  28 o 8.5667  2.1868 0.7173  0.4811  0.6991  0.6695  0.7368  0.6916  8.4791  3.0668 8.6543  3.1182 -0.1752005     4.373606  
1 1 1 17 3  29 o 24.122  1.1216 6.0266  0.5361  6.9773  0.7608  5.0891  0.7555  26.077  1.4588 22.168  1.7041 3.908712       2.243246  
1 1 1 17 3  30 o 26.646  1.0458 7.3334  0.5568  6.9212  0.7741  7.7753  0.8016  25.860  1.4968 27.431  1.4611 -1.570999      2.091689  
1 1 1 17 3  31 o 10.954  2.1547 1.5055  0.5346  2.0402  0.6919  0.7133  0.8422  13.332  2.6892 8.5757  3.3674 4.756171       4.309457  
1 1 1 17 3  32 o 13.984  2.2308 2.6550  0.6123  3.1803  0.7449  1.5608  1.0750  17.067  2.1822 10.901  3.8916 6.165481       4.461681  
1 1 1 17 3  33 o 9.6851  2.2061 1.1658  0.5139  1.5954  0.7110  0.6958  0.7436  11.270  3.0714 8.1005  3.1678 3.169209       4.412295  
1 1 1 17 3  34 o 15.584  1.7604 2.8316  0.5321  2.4825  0.7504  3.1849  0.7548  14.354  2.7126 16.814  2.2446 -2.459302      3.520829  
1 1 1 17 3  35 o 16.972  1.6164 3.3392  0.5484  3.2228  0.7731  3.4572  0.7781  16.635  2.3235 17.308  2.2477 -0.6730919     3.232810  
1 1 1 17 3  36 o 7.0003  2.1463 0.4103  0.5541  0.3919  0.8258  0.4252  0.7472  7.0393  3.0819 6.9613  2.9880 0.7795000E-01  4.292544  
1 1 1 17 4  0  o 5.3604  3.1340 0.3533  0.5502  0.3533  0.5502  0.3533  0.5502  5.3604  3.1340 5.3604  3.1340 0.000000       0.000000  
1 1 1 17 4  1  o 110.343 0.7403 121.876 1.6336  121.398 2.3003  122.363 2.3203  110.125 1.0444 110.561 1.0493 -0.4359283     1.480510  
1 1 1 17 4  2  o 20.301  1.0131 4.1306  0.4111  4.2903  0.5813  3.9708  0.5815  20.694  1.4044 19.907  1.4605 0.7870617      2.026197  
1 1 1 17 4  3  o 60.625  0.6487 36.633  0.7754  37.662  1.2095  35.914  1.0104  61.342  0.9858 59.909  0.8433 1.433418       1.297316  
1 1 1 17 4  4  o 52.942  0.6605 28.054  0.6950  28.026  1.0429  28.077  0.9321  52.916  0.9854 52.969  0.8799 -0.5306244E-01 1.321088  
1 1 1 17 4  5  o 40.934  0.7631 16.775  0.6241  16.818  0.8643  16.729  0.9021  40.989  1.0543 40.878  1.1034 0.1110115      1.526113  
1 1 1 17 4  6  o 37.685  0.7409 14.270  0.5481  14.508  0.7132  13.927  0.8565  38.073  0.9366 37.296  1.1483 0.7773438      1.481810  
1 1 1 17 4  7  o 23.963  0.9184 5.7618  0.4393  6.1251  0.6181  5.3909  0.6245  24.729  1.2497 23.197  1.3462 1.532440       1.836799  
1 1 1 17 4  8  o 19.791  1.0841 3.9174  0.4282  3.5810  0.5912  4.2889  0.6212  18.898  1.5641 20.684  1.5017 -1.785946      2.168279  
1 1 1 17 4  9  o 14.020  1.5851 2.0172  0.4215  1.4114  0.5769  2.7107  0.6172  11.609  2.5539 16.430  1.8784 -4.821250      3.170299  
1 1 1 17 4  10 o 44.461  0.6694 19.779  0.5945  19.624  0.8186  19.952  0.8647  44.277  0.9245 44.644  0.9684 -0.3664322     1.338838  
1 1 1 17 4  11 o 72.116  0.6437 52.052  0.9283  51.836  1.3022  52.276  1.3237  71.964  0.9047 72.268  0.9158 -0.3042374     1.287356  
1 1 1 17 4  12 o 51.437  0.6609 26.504  0.6794  27.323  0.9543  25.663  0.9675  52.244  0.9133 50.629  0.9555 1.614841       1.321747  
1 1 1 17 4  13 o 59.285  0.6530 35.188  0.7741  36.276  1.1004  34.123  1.0892  60.193  0.9141 58.378  0.9329 1.814804       1.306056  
1 1 1 17 4  14 o 17.670  1.3678 3.1486  0.4818  3.2677  0.6629  3.0153  0.7013  18.029  1.8384 17.310  2.0258 0.7197247      2.735621  
1 1 1 17 4  15 f 17.116  1.4118 2.9658  0.4805  3.2114  0.6649  2.6974  0.6951  17.870  1.8605 16.363  2.1239 1.506470       2.823530  
1 1 1 17 4  16 o 20.396  1.2522 4.1720  0.4856  4.1457  0.5993  4.2222  0.8288  20.321  1.4746 20.472  2.0243 -0.1508789     2.504421  
1 1 1 17 4  17 o 27.503  1.0598 7.4910  0.5764  6.9262  0.7507  8.3025  0.8998  26.264  1.4292 28.743  1.5653 -2.479488      2.119568  
1 1 1 17 4  18 o 27.132  1.1959 7.4324  0.6458  6.6284  0.9168  8.2239  0.9097  25.661  1.7864 28.603  1.5903 -2.941599      2.391714  
1 1 1 17 4  19 o 37.369  0.8875 14.092  0.6555  14.556  0.8715  13.488  0.9947  38.093  1.1439 36.645  1.3571 1.447788       1.774946  
1 1 1 17 4  20 o 7.5562  2.1837 0.2291  0.5268  0.4839  0.6436  -0.2882 0.9171  7.9277  2.9851 7.1847  3.1880 0.7429991      4.367415  
1 1 1 17 4  21 o 9.9958  2.0949 1.0587  0.5452  1.7364  0.6609  -0.3853 0.9648  12.792  2.6705 7.1995  3.2286 5.592669       4.189883  
1 1 1 17 4  22 o 15.022  1.7753 2.4432  0.4890  2.6721  0.6148  2.0491  0.8066  16.231  1.8940 13.814  3.0032 2.416495       3.550565  
1 1 1 17 4  23 o 18.346  1.3977 3.4439  0.4944  3.4990  0.6245  3.3514  0.8091  18.588  1.6798 18.105  2.2345 0.4831562      2.795463  
1 1 1 17 4  24 o 31.051  0.9949 9.8091  0.6076  10.130  0.7979  9.3665  0.9373  31.692  1.2589 30.411  1.5410 1.281843       1.989857  
1 1 1 17 4  25 f 11.467  2.3702 1.4098  0.5521  1.3133  0.6730  1.6085  0.9656  10.929  2.9924 12.005  3.6766 -1.076525      4.740407  
1 1 1 17 4  26 f 26.345  1.0107 7.0378  0.5319  6.6290  0.7317  7.4958  0.7745  25.535  1.4327 27.155  1.4261 -1.620178      2.021472  
1 1 1 17 4  27 o 6.9467  2.0352 0.1994  0.4659  0.3361  0.6528  0.0574  0.6652  7.2954  2.9302 6.5980  2.8252 0.6974807      4.070328  
1 1 1 17 4  28 o 22.342  1.1629 5.1399  0.5181  5.5247  0.7278  4.7446  0.7377  23.219  1.5672 21.465  1.7185 1.754116       2.325770  
1 1 1 17 4  29 o 8.7379  2.1899 0.7960  0.4806  0.6688  0.6635  0.9363  0.6971  8.2460  3.0455 9.2298  3.1477 -0.9837580     4.379862  
1 1 1 17 4  30 o 26.734  1.1655 7.3902  0.6122  7.1270  0.7892  7.7879  0.9699  26.233  1.5042 27.235  1.7806 -1.001999      2.330911  
1 1 1 17 4  31 o 19.382  1.7216 4.1175  0.6137  4.0837  0.7381  4.1930  1.1043  19.617  1.8813 19.147  2.8838 0.4703808      3.443231  
1 1 1 17 4  32 o 15.260  1.7698 2.6600  0.5189  3.0485  0.7205  2.2412  0.7480  16.729  2.1533 13.791  2.8093 2.937970       3.539671  
1 1 1 17 4  33 o 18.289  1.5028 3.7358  0.5414  4.2963  0.7533  3.1369  0.7787  19.906  1.8922 16.673  2.3352 3.232103       3.005589  
1 1 1 17 4  34 o 11.061  1.8952 1.4504  0.5262  2.7312  0.7436  0.1661  0.7446  15.437  2.4086 6.6856  2.9268 8.751347       3.790410  
1 1 1 17 4  35 o 18.874  1.4857 4.0372  0.5598  3.7326  0.7737  4.3720  0.8111  18.087  2.1387 19.660  2.0628 -1.572773      2.971436  
1 1 1 17 4  36 o 9.5163  2.3029 1.3244  0.5308  1.1654  0.7488  1.4850  0.7525  8.9730  3.2434 10.060  3.2703 -1.086782      4.605865  
1 1 1 17 5  0  o 42.474  0.8911 18.071  0.7562  18.071  0.7562  18.071  0.7562  42.474  0.8911 42.474  0.8911 0.000000       0.000000  
1 1 1 17 5  1  o 71.862  0.6096 51.676  0.8761  51.632  1.2356  51.721  1.2423  71.831  0.8601 71.892  0.8640 -0.6125641E-01 1.219119  
1 1 1 17 5  2  o 26.184  0.8110 6.8602  0.4246  6.6420  0.5928  7.0901  0.6084  25.756  1.1507 26.611  1.1431 -0.8548985     1.621991  
1 1 1 17 5  3  o 29.648  0.7499 8.7989  0.4445  9.0690  0.6309  8.5326  0.6264  30.100  1.0481 29.195  1.0727 0.9043903      1.499764  
1 1 1 17 5  4  o 57.572  0.5951 33.126  0.6846  32.233  0.9446  34.113  0.9936  56.756  0.8322 58.387  0.8508 -1.631500      1.190145  
1 1 1 17 5  5  o 51.306  0.6541 26.341  0.6666  26.371  1.0036  26.318  0.8916  51.330  0.9776 51.283  0.8693 0.4663086E-01  1.308216  
1 1 1 17 5  6  o 55.974  0.7620 31.429  0.8504  28.528  1.2014  34.343  1.2040  53.378  1.1253 58.571  1.0278 -5.193806      1.524057  
1 1 1 17 5  7  o 39.780  0.7662 15.728  0.6068  14.693  0.8117  17.039  0.9135  38.308  1.0594 41.251  1.1073 -2.942204      1.532441  
1 1 1 17 5  8  o 42.170  0.6574 17.783  0.5538  17.435  0.7631  18.171  0.8051  41.734  0.9142 42.605  0.9448 -0.8704987     1.314710  
1 1 1 17 5  9  o 28.203  0.8381 7.9622  0.4721  7.8798  0.6492  8.0547  0.6876  28.049  1.1573 28.357  1.2124 -0.3073158     1.676113  
1 1 1 17 5  10 o 72.359  0.6380 52.415  0.9231  52.800  1.2922  52.014  1.3191  72.632  0.8896 72.087  0.9149 0.5449524      1.276086  
1 1 1 17 5  11 o 57.569  0.6424 33.171  0.7393  34.583  1.0523  31.795  1.0387  58.779  0.8952 56.359  0.9215 2.420181       1.284727  
1 1 1 17 5  12 o 17.554  1.3019 3.0959  0.4556  3.0985  0.6206  3.0930  0.6711  17.565  1.7665 17.543  1.9128 0.2217674E-01  2.603760  
1 1 1 17 5  13 o 7.8427  2.0512 0.4297  0.4486  0.7769  0.6215  0.0520  0.6482  8.9734  2.9722 6.7120  2.8277 2.261367       4.102412  
1 1 1 17 5  14 o 8.5781  2.0869 0.6199  0.4792  1.0791  0.6231  -0.0451 0.7498  10.194  2.9111 6.9624  2.9910 3.231431       4.173773  
1 1 1 17 5  15 o 27.528  0.9534 7.4841  0.4971  7.2481  0.6073  7.9634  0.8655  26.893  1.1291 28.163  1.5366 -1.269638      1.906836  
1 1 1 17 5  16 o 66.499  0.6884 44.317  0.8733  44.355  1.0833  44.248  1.4756  66.557  0.8138 66.441  1.1104 0.1159973      1.376730  
1 1 1 17 5  17 o 27.712  0.9931 7.6105  0.5220  7.4047  0.6392  8.0225  0.9043  27.173  1.1761 28.250  1.6004 -1.076977      1.986129  
1 1 1 17 5  18 o 69.554  0.7050 48.709  0.9396  49.294  1.1753  47.672  1.5641  70.157  0.8376 68.951  1.1342 1.206650       1.410002  
1 1 1 17 5  19 o 15.979  2.3152 2.6550  0.7281  3.4161  1.0719  2.0028  0.9922  18.281  2.9317 13.677  3.5842 4.604822       4.630434  
1 1 1 17 5  20 o 19.914  1.8757 4.0114  0.7429  4.6361  1.1117  3.5073  0.9986  21.308  2.6087 18.520  2.6958 2.787849       3.751357  
1 1 1 17 5  21 o 13.385  1.9235 1.9154  0.4849  2.0203  0.6059  1.7284  0.8088  14.097  2.1489 12.674  3.1908 1.423626       3.846950  
1 1 1 17 5  22 o 22.332  1.2038 5.0140  0.5160  4.9311  0.6426  5.1646  0.8658  22.109  1.4532 22.554  1.9195 -0.4445419     2.407538  
1 1 1 17 5  23 o 32.563  0.9043 10.413  0.5661  9.7609  0.6996  11.651  0.9633  31.151  1.1228 33.975  1.4177 -2.823524      1.808517  
1 1 1 17 5  24 o 37.387  0.8525 13.894  0.6120  13.399  0.7591  14.813  1.0343  36.490  1.0402 38.285  1.3508 -1.795330      1.704939  
1 1 1 17 5  25 o 11.122  2.3564 1.1501  0.5590  0.6828  0.6789  2.1331  0.9847  8.5345  3.0881 13.710  3.5602 -5.175688      4.712879  
1 1 1 17 5  26 f 7.1747  2.1779 -0.0000 0.5065  -0.1566 0.5944  0.4150  0.9680  5.7780  2.5649 8.5713  3.5207 -2.793295      4.355886  
1 1 1 17 5  27 o 19.014  1.3278 3.7315  0.5047  3.6705  0.7004  3.7974  0.7278  18.859  1.8570 19.169  1.8983 -0.3098698     2.655567  
1 1 1 17 5  28 o 10.463  2.1326 1.2161  0.4774  0.9338  0.6556  1.5347  0.6965  9.2828  3.0526 11.643  2.9788 -2.360130      4.265137  
1 1 1 17 5  29 o 23.540  1.2641 5.8065  0.5811  5.8919  0.7496  5.6780  0.9198  23.871  1.5701 23.209  1.9815 0.6622543      2.528167  
1 1 1 17 5  30 o 7.9558  2.3141 0.4715  0.5624  0.5076  0.6745  0.3891  1.0187  7.6535  3.0109 8.2581  3.5148 -0.6046824     4.628110  
1 1 1 17 5  31 o 15.458  1.6713 2.6345  0.5161  2.6555  0.7153  2.6117  0.7453  15.561  2.2985 15.355  2.4268 0.2062826      3.342512  
1 1 1 17 5  32 o 5.3885  1.7879 -0.5062 0.4889  -0.3507 0.6775  -0.6752 0.7061  5.5753  2.5771 5.2016  2.4789 0.3736877      3.575849  
1 1 1 17 5  33 o 13.828  1.9558 2.3629  0.5267  3.0044  0.7303  1.6677  0.7603  16.352  2.2330 11.304  3.2115 5.048158       3.911569  
1 1 1 17 5  34 o 6.5362  1.9598 -0.0890 0.5167  0.8057  0.7161  -1.0609 0.7463  8.2639  3.1381 4.8085  2.3485 3.455360       3.919582  
1 1 1 17 5  35 o 6.3399  2.0041 0.0846  0.5232  0.2052  0.7145  -0.0549 0.7681  6.5135  2.8591 6.1663  2.8092 0.3471708      4.008220  
1 1 1 17 6  0  o 88.072  0.9177 77.621  1.6161  77.621  1.6161  77.621  1.6161  88.072  0.9177 88.072  0.9177 0.000000       0.000000  
1 1 1 17 6  1  o 66.185  0.6550 44.009  0.8565  44.996  1.1339  42.696  1.3071  67.057  0.8454 65.312  1.0007 1.744888       1.309986  
1 1 1 17 6  2  f 30.415  0.7241 9.2519  0.4403  8.9550  0.6128  9.5688  0.6331  29.910  1.0243 30.919  1.0239 -1.008087      1.448292  
1 1 1 17 6  3  o 42.075  0.6211 17.713  0.5226  17.485  0.7335  17.949  0.7448  41.799  0.8774 42.351  0.8793 -0.5517044     1.242124  
1 1 1 17 6  4  o 22.319  0.9137 4.9961  0.4073  5.1543  0.5670  4.8274  0.5854  22.686  1.2496 21.952  1.3332 0.7334347      1.827328  
1 1 1 17 6  5  o 86.165  0.6497 74.303  1.1195  73.981  1.5688  74.638  1.5980  85.975  0.9123 86.355  0.9252 -0.3798523     1.299385  
1 1 1 17 6  6  o 43.677  0.6762 19.015  0.5871  19.803  0.8876  18.402  0.7827  44.476  0.9978 42.878  0.9127 1.597485       1.352305  
1 1 1 17 6  7  o 86.442  0.7619 74.824  1.3170  76.262  1.8672  73.399  1.8579  87.270  1.0698 85.614  1.0850 1.655411       1.523725  
1 1 1 17 6  8  o 11.526  1.8116 1.5326  0.4523  2.3552  0.5857  0.3176  0.7118  15.314  1.9123 7.7377  3.0775 7.576408       3.623287  
1 1 1 17 6  9  o 78.736  0.6435 62.036  1.0130  61.568  1.4097  62.537  1.4566  78.429  0.8987 79.043  0.9214 -0.6133652     1.287095  
1 1 1 17 6  10 o 28.902  0.8518 8.3943  0.4904  8.7380  0.6727  8.0044  0.7164  29.538  1.1387 28.266  1.2672 1.272259       1.703606  
1 1 1 17 6  11 o 44.433  0.7226 19.690  0.6399  20.689  0.9536  18.871  0.8631  45.452  1.0490 43.413  0.9941 2.039207       1.445173  
1 1 1 17 6  12 o 15.690  1.4503 2.4506  0.4508  2.0225  0.6070  2.9773  0.6733  14.173  2.1414 17.206  1.9565 -3.033024      2.900628  
1 1 1 17 6  13 o 8.4210  2.1231 0.5353  0.4225  0.3828  0.5037  0.8973  0.7760  7.0824  2.6458 9.7596  3.3211 -2.677157      4.246192  
1 1 1 17 6  14 o 43.618  0.7328 19.459  0.5993  20.281  0.7385  17.874  1.0256  45.009  0.8204 42.227  1.2144 2.782513       1.465539  
1 1 1 17 6  15 o 5.6848  1.8290 -0.3366 0.4331  -0.2313 0.5241  -0.5633 0.7690  5.3280  2.3847 6.0417  2.7739 -0.7137003     3.658075  
1 1 1 17 6  16 o 31.022  0.8950 9.5244  0.5243  9.2707  0.6393  10.046  0.9167  30.414  1.0509 31.630  1.4491 -1.215097      1.790036  
1 1 1 17 6  17 o 22.700  1.1693 5.3574  0.4916  5.6921  0.6031  4.6946  0.8487  23.819  1.2660 21.581  1.9662 2.237612       2.338567  
1 1 1 17 6  18 o 22.485  1.3553 5.1470  0.5284  5.1983  0.6124  4.9975  1.0455  22.753  1.3457 22.216  2.3530 0.5371761      2.710624  
1 1 1 17 6  19 o 8.4101  2.2852 0.5210  0.5234  0.6576  0.6251  0.2004  0.9577  8.4794  2.9734 8.3408  3.4710 0.1386156      4.570481  
1 1 1 17 6  20 o 27.667  1.0891 7.7688  0.5927  8.0453  0.7793  7.3894  0.9128  28.276  1.3781 27.058  1.6868 1.218803       2.178165  
1 1 1 17 6  21 o 25.716  1.2689 6.6724  0.6498  7.5857  0.9462  5.8570  0.8940  27.388  1.7274 24.044  1.8592 3.343353       2.537789  
1 1 1 17 6  22 f 59.260  0.7661 35.094  0.8928  34.229  1.1546  36.380  1.4078  58.383  0.9889 60.138  1.1705 -1.755116      1.532286  
1 1 1 17 6  23 o 24.219  1.1141 5.6356  0.5182  4.9381  0.6347  7.0300  0.8974  22.111  1.4353 26.328  1.7042 -4.217199      2.228109  
1 1 1 17 6  24 o 28.514  0.9921 8.0856  0.5422  7.7392  0.6701  8.7423  0.9227  27.691  1.2099 29.338  1.5726 -1.646729      1.984151  
1 1 1 17 6  25 o 11.245  2.4078 1.3550  0.5593  1.2546  0.6784  1.5682  0.9883  10.662  3.0352 11.829  3.7387 -1.167346      4.815588  
1 1 1 17 6  26 o 6.9987  2.1078 0.1176  0.5089  0.3386  0.6074  -0.4027 0.9320  7.1509  2.8433 6.8465  3.1124 0.3044610      4.215583  
1 1 1 17 6  27 o 11.489  2.1124 1.5466  0.4942  1.8023  0.6232  1.1135  0.8113  12.856  2.5135 10.123  3.3956 2.733483       4.224707  
1 1 1 17 6  28 o 11.034  2.4427 1.3547  0.5700  1.2684  0.6895  1.5412  1.0131  10.567  3.0769 11.501  3.7947 -0.9340591     4.885391  
1 1 1 17 6  29 f 8.1886  2.3325 0.3589  0.5594  0.0258  0.6732  1.1017  1.0053  6.4107  2.7948 9.9666  3.7351 -3.555903      4.664954  
1 1 1 17 6  30 o 11.878  2.1011 1.6588  0.4988  1.5187  0.6926  1.8098  0.7190  11.332  3.0060 12.424  2.9365 -1.092184      4.202297  
1 1 1 17 6  31 o 12.724  1.9717 1.8826  0.5034  1.3221  0.6893  2.5234  0.7370  10.403  3.0905 15.045  2.4495 -4.641281      3.943491  
1 1 1 17 6  32 o 11.433  2.1441 1.5846  0.5079  1.1722  0.6930  2.0632  0.7466  9.7752  3.1348 13.091  2.9259 -3.315962      4.288103  
1 1 1 17 6  33 o 8.5251  2.2449 0.8823  0.5112  0.8727  0.7006  0.8932  0.7475  8.4797  3.1298 8.5704  3.2190 -0.9066105E-01 4.489743  
1 1 1 17 6  34 f 9.8285  2.2835 1.2762  0.5265  1.0027  0.7249  1.5817  0.7661  8.8349  3.1914 10.822  3.2669 -1.987061      4.567035  
1 1 1 17 6  35 o 7.0810  2.1235 0.4403  0.5224  0.4407  0.7241  0.4399  0.7543  7.0525  2.9808 7.1095  3.0252 -0.5703306E-01 4.246972  
1 1 1 17 7  0  o 6.8464  3.2707 0.6939  0.5097  0.6939  0.5097  0.6939  0.5097  6.8464  3.2707 6.8464  3.2707 0.000000       0.000000  
1 1 1 17 7  1  o 15.833  1.1899 2.5124  0.3767  2.4166  0.5260  2.6132  0.5396  15.523  1.6944 16.143  1.6712 -0.6196957     2.379877  
1 1 1 17 7  2  o 51.958  0.5817 27.015  0.6045  27.120  0.8533  26.909  0.8564  52.059  0.8195 51.856  0.8258 0.2028313      1.163415  
1 1 1 17 7  3  o 13.053  1.4667 1.7545  0.3653  1.3094  0.5086  2.2290  0.5251  11.201  2.3458 14.906  1.7613 -3.704846      2.933440  
1 1 1 17 7  4  o 33.564  0.6779 11.281  0.4534  12.589  0.6494  10.037  0.6333  35.464  0.9155 31.663  1.0000 3.800882       1.355821  
1 1 1 17 7  5  o 26.978  0.7886 7.2873  0.4247  7.2705  0.5829  7.3064  0.6200  26.946  1.0817 27.010  1.1478 -0.6406784E-01 1.577157  
1 1 1 17 7  6  o 60.783  0.5958 36.975  0.7239  36.924  1.0087  37.029  1.0396  60.740  0.8304 60.826  0.8545 -0.8535767E-01 1.191540  
1 1 1 17 7  7  o 97.836  0.8756 96.163  1.7058  92.537  2.5045  99.300  2.3298  96.102  1.3030 99.570  1.1699 -3.468414      1.751184  
1 1 1 17 7  8  o 99.392  0.8205 98.900  1.6308  100.782 2.3352  97.109  2.2784  100.314 1.1639 98.470  1.1569 1.843689       1.641090  
1 1 1 17 7  9  o 108.407 0.7471 117.670 1.6196  117.533 2.2753  117.810 2.3060  108.344 1.0500 108.470 1.0630 -0.1258698     1.494136  
1 1 1 17 7  10 o 41.245  0.6861 17.006  0.5647  16.673  0.7695  17.395  0.8311  40.810  0.9428 41.681  0.9970 -0.8707886     1.372210  
1 1 1 17 7  11 o 27.729  0.8763 7.7053  0.4842  7.6966  0.6573  7.7156  0.7161  27.714  1.1858 27.744  1.2906 -0.2909851E-01 1.752687  
1 1 1 17 7  12 o 73.018  0.6707 53.316  0.9232  53.171  1.1295  53.609  1.6021  72.885  0.7749 73.151  1.0951 -0.2661896     1.341488  
1 1 1 17 7  13 o 14.498  1.5513 1.8854  0.4203  1.5030  0.4975  2.8393  0.7857  12.219  2.0356 16.777  2.3416 -4.557416      3.102691  
1 1 1 17 7  14 o 36.481  0.7999 13.596  0.5368  14.022  0.6488  12.670  0.9557  37.422  0.8669 35.540  1.3446 1.882019       1.599788  
1 1 1 17 7  15 o 32.655  0.8741 10.938  0.5232  11.334  0.6315  10.073  0.9341  33.637  0.9388 31.672  1.4747 1.965151       1.748116  
1 1 1 17 7  16 o 55.999  0.6934 31.294  0.7255  31.071  0.8793  31.772  1.2839  55.706  0.7893 56.292  1.1404 -0.5860214     1.386891  
1 1 1 17 7  17 o 18.316  1.5410 3.2279  0.4976  3.0618  0.5737  3.7327  1.0002  17.448  1.6439 19.183  2.6069 -1.734711      3.081975  
1 1 1 17 7  18 o 40.682  0.9777 16.224  0.7634  15.268  0.9421  18.052  1.3030  39.003  1.2077 42.362  1.5379 -3.359119      1.955466  
1 1 1 17 7  19 o 35.733  0.8741 12.598  0.6032  11.991  0.7521  13.693  1.0098  34.566  1.0880 36.899  1.3683 -2.333469      1.748152  
1 1 1 17 7  20 o 20.507  1.3075 4.3458  0.4984  4.5159  0.6093  4.0017  0.8665  21.174  1.4387 19.840  2.1837 1.334618       2.615029  
1 1 1 17 7  21 o 24.674  1.1723 6.0877  0.5704  5.7750  0.7389  6.5487  0.8972  23.917  1.5448 25.432  1.7639 -1.515026      2.344695  
1 1 1 17 7  22 o 22.325  1.4121 5.0636  0.6269  5.8395  0.9092  4.3603  0.8656  23.972  1.8963 20.679  2.0929 3.293337       2.824242  
1 1 1 17 7  23 o 24.137  1.1936 5.9196  0.5679  5.9442  0.7439  5.8852  0.8792  24.229  1.5351 24.046  1.8282 0.1830006      2.387191  
1 1 1 17 7  24 o 12.421  1.9940 1.7535  0.4797  1.9984  0.5967  1.3064  0.8064  13.914  2.1444 10.929  3.3624 2.984113       3.988026  
1 1 1 17 7  25 o 9.7664  2.2157 1.0225  0.5144  1.3683  0.6837  0.5713  0.7810  11.105  3.0053 8.4276  3.2565 2.677701       4.431309  
1 1 1 17 7  26 o 27.470  1.2831 7.9939  0.6563  8.4613  0.8093  7.0960  1.1217  28.835  1.4033 26.104  2.1485 2.730968       2.566147  
1 1 1 17 7  27 o 8.8439  2.2296 0.7477  0.5591  1.2280  0.6762  -0.2901 0.9941  10.467  3.0469 7.2205  3.2559 3.246716       4.459147  
1 1 1 17 7  28 o 16.518  2.0812 3.5795  0.5952  4.5437  0.7364  1.7634  1.0107  20.928  1.7594 12.109  3.7722 8.818425       4.162387  
1 1 1 17 7  29 o 12.973  1.9896 1.9457  0.5015  2.0573  0.7047  1.8311  0.7139  13.414  2.7216 12.532  2.9030 0.8816166      3.979232  
1 1 1 17 7  30 o 16.328  1.6249 2.9575  0.5072  3.4756  0.7051  2.4020  0.7302  18.094  1.9484 14.561  2.6010 3.532946       3.249864  
1 1 1 17 7  31 o 10.743  2.1868 1.4027  0.4977  1.1760  0.6797  1.6647  0.7307  9.8317  3.0996 11.653  3.0858 -1.821748      4.373698  
1 1 1 17 7  32 o 6.6459  1.9814 0.0931  0.4898  0.6422  0.6795  -0.5010 0.7068  7.8731  3.0385 5.4186  2.5439 2.454520       3.962809  
1 1 1 17 7  33 o 12.310  2.0917 1.8922  0.5106  1.5947  0.6952  2.2405  0.7524  11.166  3.0344 13.453  2.8797 -2.287025      4.183356  
1 1 1 17 7  34 o 13.827  2.0200 2.4072  0.5387  2.3024  0.7350  2.5288  0.7917  13.542  2.8081 14.112  2.9045 -0.5692520     4.040037  
1 1 1 17 7  35 o 12.230  2.1992 2.0376  0.5410  1.8392  0.7582  2.2434  0.7723  11.499  3.1880 12.961  3.0303 -1.462041      4.398411  
1 1 1 17 8  0  o 61.341  0.8131 37.661  0.9971  37.661  0.9971  37.661  0.9971  61.341  0.8131 61.341  0.8131 0.000000       0.000000  
1 1 1 17 8  1  o 24.132  0.8211 5.8319  0.3962  5.8065  0.5562  5.8581  0.5646  24.079  1.1550 24.185  1.1673 -0.1063309     1.642119  
1 1 1 17 8  2  o 52.959  0.5751 28.049  0.6089  27.472  0.8454  28.671  0.8776  52.394  0.8068 53.524  0.8198 -1.130527      1.150236  
1 1 1 17 8  3  o 9.5470  1.7623 0.9483  0.3597  1.3722  0.5034  0.5062  0.5141  11.483  2.2729 7.6109  2.6937 3.872154       3.524550  
1 1 1 17 8  4  o 45.320  0.5886 20.557  0.5335  20.643  0.7489  20.469  0.7601  45.417  0.8245 45.224  0.8404 0.1929703      1.177297  
1 1 1 17 8  5  o 28.970  0.7328 8.4232  0.4234  8.7373  0.5842  8.0756  0.6145  29.542  0.9887 28.398  1.0820 1.143764       1.465695  
1 1 1 17 8  6  o 70.699  0.6019 49.985  0.8504  49.117  1.1751  50.940  1.2322  70.056  0.8387 71.342  0.8636 -1.286308      1.203838  
1 1 1 17 8  7  o 46.172  0.6116 21.281  0.5632  20.637  0.7641  22.048  0.8333  45.410  0.8413 46.935  0.8878 -1.525059      1.223103  
1 1 1 17 8  8  o 34.266  0.7586 11.765  0.5194  11.210  0.7358  12.317  0.7332  33.458  1.0996 35.073  1.0453 -1.615498      1.517172  
1 1 1 17 8  9  o 28.191  0.9311 7.9516  0.5196  7.8722  0.6856  8.0587  0.7964  28.030  1.2229 28.352  1.4045 -0.3214417     1.862290  
1 1 1 17 8  10 o 103.823 0.7540 108.158 1.4926  108.599 1.8521  107.341 2.5209  104.151 0.8891 103.494 1.2179 0.6570969      1.507932  
1 1 1 17 8  11 o 20.475  1.1322 4.0389  0.4144  3.8455  0.4818  4.5885  0.8123  19.587  1.2299 21.362  1.9012 -1.774612      2.264322  
1 1 1 17 8  12 f 43.501  0.7128 18.848  0.5582  18.713  0.6577  19.196  1.0554  43.239  0.7606 43.763  1.2058 -0.5237274     1.425678  
1 1 1 17 8  13 o 30.352  0.8895 9.3644  0.4782  9.5166  0.5614  8.9616  0.9132  30.827  0.9105 29.877  1.5283 0.9504242      1.778980  
1 1 1 17 8  14 o 62.884  0.6733 39.439  0.7842  39.157  0.9434  40.068  1.4107  62.543  0.7542 63.226  1.1156 -0.6837425     1.346587  
1 1 1 17 8  15 o 10.276  1.7559 1.2818  0.4323  1.9263  0.5149  -0.2576 0.7958  13.831  1.8616 6.7220  2.9779 7.108708       3.511867  
1 1 1 17 8  16 o 57.791  0.8095 33.308  0.8361  33.089  0.9809  33.890  1.5988  57.480  0.8533 58.102  1.3759 -0.6218109     1.618989  
1 1 1 17 8  17 o 17.374  1.8159 3.3038  0.5200  3.5108  0.6072  2.7342  1.0073  18.680  1.6252 16.068  3.2480 2.611799       3.631874  
1 1 1 17 8  18 o 28.881  0.9927 8.4320  0.5442  8.5325  0.6734  8.2428  0.9239  29.156  1.1549 28.605  1.6149 0.5502014      1.985347  
1 1 1 17 8  19 f 17.772  1.4493 3.2640  0.4757  3.3726  0.5774  3.0347  0.8390  18.290  1.5785 17.255  2.4312 1.035667       2.898667  
1 1 1 17 8  20 o 28.013  0.9960 7.9473  0.5243  8.0290  0.6420  7.7834  0.9087  28.267  1.1356 27.759  1.6367 0.5077038      1.992090  
1 1 1 17 8  21 o 29.772  0.9492 8.7331  0.5355  8.3370  0.6528  9.5484  0.9365  28.795  1.1335 30.749  1.5229 -1.953583      1.898442  
1 1 1 17 8  22 o 19.925  1.3653 4.2217  0.5029  4.5916  0.6217  3.5210  0.8557  21.320  1.4579 18.531  2.3088 2.789747       2.730602  
1 1 1 17 8  23 o 8.7436  2.3378 0.6345  0.5614  0.5387  0.8113  0.7226  0.7777  8.5157  3.3132 8.9716  3.2992 -0.4558620     4.675697  
1 1 1 17 8  24 o 11.816  2.2734 1.5319  0.5636  2.0253  0.8238  1.0977  0.7728  13.500  3.1127 10.132  3.3142 3.367647       4.546790  
1 1 1 17 8  25 o 8.5275  2.1674 0.6695  0.5022  1.0281  0.6486  0.1330  0.7934  9.7288  3.0202 7.3263  3.1095 2.402552       4.334788  
1 1 1 17 8  26 o 14.440  2.5915 2.3727  0.6760  2.3382  0.7766  2.4802  1.3729  14.585  2.7627 14.294  4.3852 0.2912750      5.182942  
1 1 1 17 8  27 o 25.544  1.3751 7.4706  0.6040  8.4585  0.7262  5.2545  1.0877  28.847  1.2587 22.242  2.4451 6.604963       2.750108  
1 1 1 17 8  28 o 18.018  1.5402 3.5421  0.5283  3.8077  0.6711  3.1097  0.8564  19.119  1.7552 16.916  2.5314 2.202503       3.080360  
1 1 1 17 8  29 o 22.170  1.2074 5.1330  0.5349  4.8760  0.7407  5.4131  0.7733  21.587  1.7157 22.754  1.6993 -1.167484      2.414821  
1 1 1 17 8  30 o 28.801  1.0044 8.5651  0.5776  8.1461  0.7895  9.0479  0.8473  28.055  1.4070 29.548  1.4339 -1.492958      2.008877  
1 1 1 17 8  31 o 10.647  2.1706 1.4031  0.5113  1.8180  0.6996  0.9275  0.7492  12.331  2.8851 8.9629  3.2438 3.368081       4.341193  
1 1 1 17 8  32 o 8.6130  2.1284 0.8458  0.4948  1.3469  0.6783  0.2757  0.7235  10.313  3.0661 6.9134  2.9529 3.399168       4.256830  
1 1 1 17 8  33 o 11.817  2.1502 1.7983  0.5170  2.0574  0.7105  1.5067  0.7539  12.936  2.8242 10.698  3.2431 2.238008       4.300400  
1 1 1 17 8  34 o 6.9053  2.0200 0.0857  0.5163  -0.7393 0.6996  1.0722  0.7650  4.9072  2.3692 8.9034  3.2725 -3.996185      4.040057  
1 1 1 17 8  35 o 12.560  2.2678 2.2705  0.5776  2.5203  0.7614  1.9318  0.8865  13.914  2.8345 11.207  3.5407 2.707057       4.535510  
1 1 1 17 9  0  o 61.360  0.9896 37.702  1.2138  37.702  1.2138  37.702  1.2138  61.360  0.9896 61.360  0.9896 0.000000       0.000000  
1 1 1 17 9  1  o 37.295  0.6146 13.923  0.4584  14.040  0.6455  13.803  0.6509  37.454  0.8618 37.135  0.8764 0.3187714      1.229121  
1 1 1 17 9  2  o 18.368  1.0206 3.3883  0.3737  3.7168  0.5299  3.0632  0.5271  19.258  1.3758 17.479  1.5078 1.778940       2.041183  
1 1 1 17 9  3  o 43.089  0.5875 18.581  0.5062  18.511  0.7099  18.653  0.7221  43.008  0.8253 43.171  0.8363 -0.1636162     1.174998  
1 1 1 17 9  4  o 36.989  0.6292 13.611  0.4639  12.263  0.6304  15.204  0.6852  35.002  0.9006 38.975  0.8790 -3.972691      1.258464  
1 1 1 17 9  5  o 64.482  0.5793 41.589  0.7466  41.032  1.0348  42.193  1.0782  64.033  0.8080 64.931  0.8303 -0.8977737     1.158579  
1 1 1 17 9  6  o 39.702  0.6899 15.521  0.5366  14.583  0.6839  17.024  0.8655  38.170  0.8959 41.234  1.0495 -3.064465      1.379881  
1 1 1 17 9  7  o 26.628  0.7632 7.0947  0.4027  7.0564  0.5336  7.1453  0.6137  26.548  1.0050 26.709  1.1488 -0.1615582     1.526365  
1 1 1 17 9  8  o 45.048  0.8266 19.510  0.5377  19.161  0.5821  21.535  1.4025  43.761  0.6651 46.335  1.5134 -2.573994      1.653109  
1 1 1 17 9  9  o 54.680  0.8139 29.846  0.7118  29.773  0.7954  30.142  1.5957  54.543  0.7291 54.816  1.4555 -0.2730980     1.627882  
1 1 1 17 9  10 o 65.349  0.7905 43.108  0.8316  43.332  0.9330  42.244  1.8341  65.802  0.7090 64.896  1.4131 0.9058228      1.580966  
1 1 1 17 9  11 o 65.943  0.6548 43.544  0.7904  43.545  0.9439  43.543  1.4463  65.962  0.7155 65.924  1.0969 0.3750610E-01  1.309637  
1 1 1 17 9  12 o 42.675  0.7139 18.314  0.5378  18.396  0.6281  18.090  1.0413  42.871  0.7326 42.479  1.2257 0.3919754      1.427897  
1 1 1 17 9  13 o 39.875  0.7425 15.841  0.5249  15.737  0.6128  16.128  1.0171  39.649  0.7728 40.100  1.2682 -0.4518242     1.485087  
1 1 1 17 9  14 o 51.540  0.7846 26.480  0.6706  26.363  0.7589  26.898  1.4329  51.317  0.7394 51.764  1.3840 -0.4477234     1.569171  
1 1 1 17 9  15 o 24.718  1.2809 5.6579  0.5888  4.9164  0.6959  7.5259  1.1046  22.117  1.5733 27.319  2.0218 -5.202068      2.561809  
1 1 1 17 9  16 o 42.108  0.8716 17.574  0.6348  17.364  0.7305  18.223  1.2828  41.635  0.8773 42.582  1.5063 -0.9466591     1.743120  
1 1 1 17 9  17 o 8.1003  2.1046 0.5555  0.4314  0.6538  0.5136  0.3202  0.7950  8.1847  2.7018 8.0159  3.2277 0.1687660      4.209264  
1 1 1 17 9  18 o 21.064  1.3089 4.8335  0.4816  5.3052  0.5753  3.7281  0.8807  22.977  1.2519 19.152  2.2991 3.825415       2.617889  
1 1 1 17 9  19 o 22.482  1.1617 5.1256  0.4832  5.1639  0.5832  5.0419  0.8630  22.658  1.2869 22.306  1.9343 0.3512573      2.323332  
1 1 1 17 9  20 o 41.513  0.7913 17.679  0.6177  18.446  0.7637  16.229  1.0504  42.880  0.8905 40.147  1.3082 2.733189       1.582517  
1 1 1 17 9  21 o 24.072  1.0867 5.6016  0.4991  5.0684  0.6079  6.7035  0.8739  22.420  1.3558 25.725  1.6986 -3.304119      2.173335  
1 1 1 17 9  22 o 17.146  1.5065 3.1347  0.4802  3.4049  0.5965  2.6367  0.8097  18.324  1.6275 15.968  2.5355 2.356059       3.012919  
1 1 1 17 9  23 o 23.136  1.2196 5.3578  0.5584  4.7425  0.7285  6.2342  0.8695  21.566  1.6891 24.706  1.7597 -3.139797      2.439153  
1 1 1 17 9  24 o 19.352  1.8883 3.9717  0.7246  4.5736  1.0304  3.3829  1.0191  20.884  2.4669 17.820  2.8595 3.064432       3.776564  
1 1 1 17 9  25 o 8.1478  2.2998 0.4495  0.5307  0.3938  0.6397  0.5725  0.9506  7.4298  2.9293 8.8658  3.5463 -1.436048      4.599633  
1 1 1 17 9  26 o 16.482  2.0408 3.0665  0.5905  3.2084  0.7077  2.7415  1.0713  17.571  2.0139 15.392  3.5501 2.179036       4.081533  
1 1 1 17 9  27 o 7.9773  2.2979 0.4144  0.5253  0.3782  0.6148  0.5123  1.0107  7.2177  2.8635 8.7369  3.5947 -1.519212      4.595778  
1 1 1 17 9  28 f 9.2341  2.2451 0.9671  0.4999  1.0641  0.6309  0.8036  0.8194  9.5967  2.9784 8.8714  3.3603 0.7252979      4.490240  
1 1 1 17 9  29 o 13.048  2.0382 2.1230  0.5205  2.5775  0.6563  1.3529  0.8544  15.517  2.1149 10.579  3.4848 4.938016       4.076331  
1 1 1 17 9  30 f 9.1134  2.2404 0.7990  0.5229  0.2797  0.6655  1.6363  0.8451  6.8798  2.8803 11.347  3.4324 -4.467260      4.480792  
1 1 1 17 9  31 o 12.702  2.1678 2.0294  0.5446  2.2690  0.7065  1.6787  0.8549  13.980  2.6237 11.424  3.4516 2.555866       4.335572  
1 1 1 17 9  32 o 8.8490  2.3208 0.9704  0.5398  0.9360  0.6932  1.0234  0.8605  8.6931  3.1229 9.0049  3.4340 -0.3118143     4.641646  
1 1 1 17 9  33 f 8.8491  2.3271 0.9826  0.5414  0.8977  0.6988  1.1102  0.8564  8.5118  3.1277 9.1864  3.4464 -0.6745901     4.654104  
1 1 1 17 9  34 o 5.9518  1.9388 -0.1560 0.5360  -0.0023 0.6951  -0.3815 0.8417  6.0204  2.7182 5.8832  2.7654 0.1371188      3.877632  
1 1 1 17 10 0  o 5.8503  3.1165 0.4990  0.4890  0.4990  0.4890  0.4990  0.4890  5.8503  3.1165 5.8503  3.1165 0.000000       0.000000  
1 1 1 17 10 1  o 48.448  0.7535 23.457  0.7258  23.103  0.9711  23.905  1.0924  48.038  1.0107 48.858  1.1179 -0.8200531     1.507073  
1 1 1 17 10 2  o 81.629  0.6787 66.969  1.0978  68.829  1.4679  64.609  1.6537  82.927  0.8850 80.332  1.0293 2.594460       1.357463  
1 1 1 17 10 3  o 31.523  0.6460 9.9169  0.4066  9.3929  0.5569  10.516  0.5952  30.633  0.9089 32.412  0.9182 -1.778856      1.291975  
1 1 1 17 10 4  o 15.851  1.1017 2.5771  0.3403  3.1434  0.4722  1.9646  0.4910  17.711  1.3329 13.991  1.7546 3.719866       2.203451  
1 1 1 17 10 5  o 16.299  1.0324 2.6631  0.3350  2.6596  0.4529  2.6674  0.4980  16.289  1.3902 16.309  1.5267 -0.1990509E-01 2.064808  
1 1 1 17 10 6  o 27.101  0.6086 7.4159  0.3069  7.5299  0.3727  7.1758  0.5407  27.432  0.6793 26.770  1.0100 0.6628094      1.217181  
1 1 1 17 10 7  o 22.646  0.9297 5.1200  0.3103  5.1100  0.3388  5.1720  0.7723  22.596  0.7498 22.695  1.7016 -0.9891701E-01 1.859426  
1 1 1 17 10 8  o 33.310  0.7285 11.112  0.3736  11.111  0.4129  11.116  0.8783  33.323  0.6195 33.298  1.3188 0.2539063E-01  1.457073  
1 1 1 17 10 9  o 76.177  0.6789 58.309  0.9866  58.775  1.2261  57.453  1.6616  76.627  0.8001 75.727  1.0971 0.8993454      1.357859  
1 1 1 17 10 10 o 47.255  0.8370 21.697  0.5711  21.403  0.6190  23.380  1.4810  46.247  0.6693 48.262  1.5343 -2.015366      1.673954  
1 1 1 17 10 11 o 12.284  1.7149 1.3538  0.3315  1.2333  0.3651  1.9190  0.7906  11.080  1.6477 13.488  3.0081 -2.408503      3.429779  
1 1 1 17 10 12 o 70.797  0.6637 50.290  0.8568  50.415  1.0209  49.991  1.5757  70.970  0.7192 70.624  1.1155 0.3462372      1.327307  
1 1 1 17 10 13 o 30.236  1.0042 9.4559  0.4623  9.6138  0.5116  8.7527  1.0798  30.985  0.8255 29.486  1.8310 1.498587       2.008451  
1 1 1 17 10 14 o 24.444  1.1539 5.4970  0.4521  5.1879  0.4997  6.8906  1.0611  22.749  1.0983 26.140  2.0296 -3.390839      2.307778  
1 1 1 17 10 15 o 66.432  0.7096 44.068  0.8831  43.774  1.0731  44.685  1.5544  66.115  0.8116 66.750  1.1643 -0.6347733     1.419255  
1 1 1 17 10 16 o 41.369  0.7521 16.989  0.5589  16.771  0.6568  17.561  1.0641  40.919  0.8026 41.820  1.2723 -0.9008446     1.504260  
1 1 1 17 10 17 o 19.869  1.2935 4.1996  0.4482  4.4578  0.5288  3.5406  0.8449  21.064  1.2552 18.674  2.2622 2.389973       2.587079  
1 1 1 17 10 18 o 51.408  0.7169 26.203  0.6740  25.749  0.8009  27.306  1.2476  50.689  0.7900 52.127  1.1966 -1.438129      1.433884  
1 1 1 17 10 19 o 24.194  1.0949 5.7652  0.4889  5.5492  0.5826  6.2792  0.8988  23.487  1.2403 24.901  1.8046 -1.414427      2.189784  
1 1 1 17 10 20 o 24.484  1.0762 5.6432  0.4950  4.9474  0.5910  7.2781  0.9059  22.157  1.3337 26.812  1.6894 -4.654722      2.152452  
1 1 1 17 10 21 o 10.217  2.1538 1.0048  0.4542  0.7671  0.5526  1.4997  0.7974  8.6785  2.8010 11.756  3.2726 -3.077790      4.307636  
1 1 1 17 10 22 o 19.972  1.3544 4.1705  0.5126  4.3970  0.6417  3.7710  0.8522  20.817  1.5412 19.128  2.2276 1.688961       2.708800  
1 1 1 17 10 23 o 16.047  1.9667 2.9322  0.5323  3.1267  0.6258  2.4232  1.0123  17.468  1.7912 14.627  3.5018 2.841790       3.933343  
1 1 1 17 10 24 o 8.0386  2.3105 0.3778  0.5520  0.3358  0.6707  0.4657  0.9716  7.3841  2.9682 8.6931  3.5417 -1.308968      4.621031  
1 1 1 17 10 25 o 12.611  2.4384 1.8495  0.6380  2.0876  0.8518  1.5453  0.9628  13.582  3.1871 11.641  3.6912 1.941169       4.876729  
1 1 1 17 10 26 o 18.877  2.3015 4.0579  0.6410  4.0974  0.7096  3.8831  1.4941  19.920  1.7811 17.834  4.2444 2.085852       4.602971  
1 1 1 17 10 27 o 23.063  1.9602 5.8730  0.6276  5.8900  0.6808  5.7767  1.6202  23.954  1.4211 22.172  3.6537 1.782309       3.920364  
1 1 1 17 10 28 o 16.729  1.9704 3.2485  0.5623  3.3562  0.6642  2.9760  1.0565  17.840  1.8617 15.617  3.4734 2.222526       3.940861  
1 1 1 17 10 29 o 8.6752  2.9739 0.8475  0.6223  0.8475  0.6223  ?       ?       8.6752  2.9739 ?       ?      ?              ?         
1 1 1 17 10 30 o 10.744  2.0461 1.5645  0.5430  2.1186  0.6389  0.1238  1.0302  13.863  2.3044 7.6252  3.3818 6.237932       4.092283  
1 1 1 17 10 31 o 19.257  1.5298 4.1088  0.5784  5.0146  0.8281  3.2458  0.8083  21.530  1.9232 16.983  2.3797 4.546103       3.059692  
1 1 1 17 10 32 o 15.693  1.7999 2.8872  0.5506  2.6451  0.7758  3.1327  0.7814  14.813  2.7205 16.574  2.3574 -1.760680      3.599739  
1 1 1 17 10 33 o 5.9976  1.9380 -0.1655 0.5302  -0.4860 0.7521  0.1512  0.7476  5.4657  2.5827 6.5296  2.8902 -1.063929      3.876050  
1 1 1 17 10 34 o 7.8129  2.2463 0.7087  0.5655  0.9986  0.7776  0.3834  0.8238  8.5527  3.2636 7.0731  3.0875 1.479545       4.492669  
1 1 1 17 11 0  o 79.494  0.8503 63.244  1.3516  63.244  1.3516  63.244  1.3516  79.494  0.8503 79.494  0.8503 0.000000       0.000000  
1 1 1 17 11 1  o 54.072  0.5473 29.167  0.5907  27.860  0.8048  30.694  0.8697  52.764  0.7626 55.380  0.7852 -2.616779      1.094579  
1 1 1 17 11 2  o 79.244  0.6001 62.850  0.9509  62.547  1.3319  63.164  1.3581  79.050  0.8424 79.438  0.8548 -0.3878860     1.200158  
1 1 1 17 11 3  o 56.789  0.5349 32.147  0.6055  30.813  0.8172  33.771  0.9016  55.489  0.7364 58.089  0.7760 -2.599941      1.069819  
1 1 1 17 11 4  o 47.402  0.7524 22.506  0.7133  22.600  1.0090  22.412  1.0085  47.501  1.0621 47.303  1.0660 0.1980362      1.504794  
1 1 1 17 11 5  o 85.019  0.7810 72.353  1.3273  74.107  1.9165  70.737  1.8401  86.007  1.1141 84.031  1.0949 1.975899       1.562074  
1 1 1 17 11 6  o 27.819  1.0157 7.7576  0.5647  7.3569  0.7882  8.1803  0.8095  27.080  1.4553 28.558  1.4174 -1.477652      2.031435  
1 1 1 17 11 7  o 29.191  1.0907 8.6100  0.6290  8.1438  0.9525  8.9705  0.8376  28.476  1.6725 29.905  1.4004 -1.429604      2.181373  
1 1 1 17 11 8  f 66.526  0.7628 44.264  1.0141  42.350  1.4007  46.372  1.4701  65.017  1.0771 68.034  1.0804 -3.016937      1.525616  
1 1 1 17 11 9  o 19.888  1.4510 4.0015  0.5689  4.8737  0.8171  3.1807  0.7926  22.014  1.8558 17.762  2.2312 4.251978       2.902095  
1 1 1 17 11 10 o 50.212  1.0624 25.311  1.0669  25.187  1.5071  25.435  1.5105  50.088  1.5044 50.335  1.5004 -0.2464638     2.124740  
1 1 1 17 11 11 o 45.163  1.2621 19.718  0.9471  19.114  1.0662  21.977  2.0620  43.659  1.2211 46.666  2.2093 -3.007679      2.524281  
1 1 1 17 11 12 o 16.305  2.1454 2.7708  0.6804  3.2825  0.9677  2.2705  0.9568  17.987  2.6900 14.623  3.3429 3.364160       4.290820  
1 1 1 17 11 13 o 19.047  1.3231 3.5661  0.3404  3.5354  0.3645  3.7748  0.9507  18.785  0.9703 19.309  2.4619 -0.5243740     2.646199  
1 1 1 17 11 14 o 30.766  0.9107 9.4972  0.5228  9.4930  0.6341  9.5060  0.9240  30.776  1.0302 30.757  1.5021 0.1840782E-01  1.821421  
1 1 1 17 11 15 o 34.878  0.8081 12.276  0.4716  12.336  0.5369  12.073  0.9869  35.098  0.7649 34.658  1.4237 0.4398689      1.616197  
1 1 1 17 11 16 o 23.401  1.0979 5.5043  0.4313  5.4954  0.4909  5.5347  0.9028  23.404  1.0488 23.398  1.9291 0.6200790E-02  2.195776  
1 1 1 17 11 17 o 21.721  1.1591 4.6963  0.4397  4.6298  0.5085  4.8935  0.8759  21.467  1.1843 21.976  1.9928 -0.5091572     2.318162  
1 1 1 17 11 18 o 19.712  1.2478 3.8097  0.4390  3.6691  0.5113  4.2040  0.8565  19.090  1.3391 20.334  2.1060 -1.243383      2.495648  
1 1 1 17 11 19 o 32.797  0.9325 10.942  0.5878  11.238  0.7413  10.440  0.9645  33.436  1.1085 32.157  1.4997 1.278423       1.864913  
1 1 1 17 11 20 o 32.992  0.9104 10.968  0.5575  10.965  0.6732  10.973  0.9945  33.034  1.0190 32.951  1.5090 0.8225250E-01  1.820889  
1 1 1 17 11 21 o 17.050  2.2001 3.0765  0.5340  3.0576  0.5813  3.1790  1.3516  17.348  1.6753 16.752  4.0688 0.5964508      4.400216  
1 1 1 17 11 22 o 35.767  1.2639 13.241  0.6676  13.318  0.7316  12.853  1.6313  36.361  1.0060 35.172  2.3189 1.188900       2.527767  
1 1 1 17 11 23 f 6.6725  2.0874 -0.0620 0.4788  -0.0471 0.5499  -0.1086 0.9735  5.8113  2.5298 7.5337  3.3211 -1.722459      4.174825  
1 1 1 17 11 24 o 20.115  1.5057 4.2996  0.5259  4.4020  0.6135  4.0160  1.0211  20.780  1.4761 19.451  2.6247 1.328972       3.011319  
1 1 1 17 11 25 o 7.3944  2.1397 -0.5539 0.5564  -1.3947 0.6795  1.1559  0.9690  4.3738  2.1554 10.415  3.6971 -6.041163      4.279469  
1 1 1 17 11 26 o 19.766  2.7099 4.9002  0.8332  4.0976  1.8300  5.1101  0.9359  17.492  4.9867 22.041  2.1231 -4.548603      5.419863  
1 1 1 17 11 27 o 18.795  1.9503 4.3798  0.5995  4.9873  0.7196  3.0014  1.0839  21.895  1.6433 15.695  3.5376 6.199943       3.900615  
1 1 1 17 11 28 f 11.979  2.2379 1.7393  0.5378  1.8260  0.6813  1.5961  0.8759  12.570  2.7841 11.388  3.5045 1.181528       4.475832  
1 1 1 17 11 29 o 11.025  2.3036 1.4606  0.5312  1.2630  0.6729  1.7875  0.8655  10.196  3.0585 11.855  3.4456 -1.659829      4.607261  
1 1 1 17 11 30 o 15.297  1.8985 2.5686  0.5562  2.0549  0.7025  3.4309  0.9103  13.210  2.7499 17.384  2.6183 -4.173773      3.797056  
1 1 1 17 11 31 o 15.327  1.9718 3.1490  0.5334  3.8243  0.6633  1.9140  0.8971  18.838  1.7606 11.817  3.5288 7.021176       3.943594  
1 1 1 17 11 32 o 7.0832  2.1003 0.3877  0.4989  0.3601  0.6674  0.4227  0.7513  6.9014  2.8864 7.2650  3.0517 -0.3636427     4.200515  
1 1 1 17 11 33 o 10.837  2.2265 1.6242  0.5183  1.7996  0.6924  1.4007  0.7816  11.720  2.9531 9.9531  3.3329 1.767358       4.452997  
1 1 1 17 11 34 o 5.5854  1.8650 -0.6011 0.5569  -1.2947 0.7521  0.2408  0.8287  4.4708  2.2184 6.7000  2.9987 -2.229165      3.730046  
1 1 1 17 12 0  o 36.290  0.9741 13.207  0.7058  13.207  0.7058  13.207  0.7058  36.290  0.9741 36.290  0.9741 0.000000       0.000000  
1 1 1 17 12 1  o 54.148  0.5190 29.344  0.5620  29.446  0.7940  29.242  0.7957  54.242  0.7319 54.054  0.7360 0.1878929      1.037975  
1 1 1 17 12 2  o 32.154  0.8251 10.355  0.5302  10.482  0.7666  10.238  0.7340  32.342  1.1852 31.965  1.1481 0.3773689      1.650109  
1 1 1 17 12 3  f 37.725  0.7883 14.252  0.5946  14.525  0.8527  13.995  0.8296  38.075  1.1198 37.375  1.1098 0.7001457      1.576562  
1 1 1 17 12 4  o 19.669  1.2800 3.8864  0.5031  4.1068  0.7196  3.6756  0.7037  20.216  1.7799 19.122  1.8401 1.093924       2.560027  
1 1 1 17 12 5  f 30.763  0.9405 9.4919  0.5770  8.5586  0.8069  10.469  0.8254  29.212  1.3811 32.314  1.2771 -3.102348      1.881056  
1 1 1 17 12 6  o 60.966  0.7441 37.209  0.9070  36.240  1.2628  38.242  1.3036  60.147  1.0497 61.786  1.0550 -1.638458      1.488240  
1 1 1 17 12 7  o 15.267  1.7775 2.4209  0.5180  3.0816  0.7414  1.7908  0.7241  17.490  2.1196 13.044  2.8539 4.445968       3.554913  
1 1 1 17 12 8  o 59.325  0.7611 35.226  0.9025  36.410  1.3035  34.136  1.2508  60.280  1.0812 58.369  1.0714 1.911633       1.522189  
1 1 1 17 12 9  o 33.662  1.0179 11.270  0.6769  10.748  0.8822  12.018  1.0558  32.731  1.3476 34.594  1.5259 -1.863178      2.035808  
1 1 1 17 12 10 o 21.926  2.0682 4.3435  0.8325  6.3494  1.6179  3.6211  0.9709  24.944  3.2431 18.908  2.5675 6.035568       4.136372  
1 1 1 17 12 11 f 27.837  2.1667 7.8743  1.1793  10.276  1.7376  5.8240  1.6056  31.815  2.7308 23.860  3.3648 7.955427       4.333483  
1 1 1 17 12 12 o 32.464  1.3155 10.695  0.8468  11.447  1.1523  9.8119  1.2486  33.732  1.7079 31.195  2.0013 2.536785       2.631014  
1 1 1 17 12 13 o 51.550  0.8205 26.636  0.8456  25.515  1.1811  27.815  1.2111  50.437  1.1708 52.664  1.1499 -2.226852      1.641068  
1 1 1 17 12 14 o 37.203  0.9552 13.883  0.7101  14.729  1.0256  13.105  0.9841  38.291  1.3392 36.116  1.3624 2.174541       1.910398  
1 1 1 17 12 15 o 5.5386  1.7527 -0.0620 0.3129  0.0188  0.3403  -0.5027 0.7951  4.8322  2.0430 6.2450  2.8485 -1.412823      3.505389  
1 1 1 17 12 16 o 41.688  0.7549 17.214  0.5151  17.045  0.5792  17.850  1.1260  41.252  0.7021 42.124  1.3365 -0.8719788     1.509718  
1 1 1 17 12 17 o 55.472  0.7862 30.560  0.7066  30.315  0.7921  31.519  1.5640  55.006  0.7200 55.937  1.3980 -0.9319153     1.572481  
1 1 1 17 12 18 o 19.244  1.9709 3.9289  0.4737  3.9462  0.5062  3.8063  1.3444  19.798  1.2783 18.690  3.7287 1.107191       3.941731  
1 1 1 17 12 19 o 9.3899  2.3430 -0.2545 0.4542  -0.6171 0.4850  2.3298  1.2948  4.2896  2.0467 14.490  4.2154 -10.20060      4.685985  
1 1 1 17 12 20 o 7.0353  2.1421 0.1373  0.4662  0.3275  0.5061  -0.9288 1.1980  6.7925  2.6221 7.2781  3.3882 -0.4856071     4.284271  
1 1 1 17 12 21 o 8.7913  2.1702 0.6491  0.4504  0.4185  0.5463  1.1384  0.7959  7.2408  2.7436 10.342  3.3633 -3.100951      4.340400  
1 1 1 17 12 22 f 20.408  1.2743 4.2239  0.4958  4.1155  0.6116  4.4320  0.8471  20.103  1.5211 20.712  2.0449 -0.6088486     2.548579  
1 1 1 17 12 23 o 11.533  2.0967 1.4507  0.4728  1.3613  0.5914  1.6088  0.7870  11.118  2.6861 11.948  3.2202 -0.8300610     4.193430  
1 1 1 17 12 24 o 12.717  1.9927 1.8203  0.4870  1.9625  0.6100  1.5703  0.8087  13.692  2.2277 11.743  3.3047 1.949320       3.985391  
1 1 1 17 12 25 o 7.8935  2.1625 0.4455  0.4808  0.2240  0.6113  0.8050  0.7787  6.7710  2.7923 9.0161  3.3028 -2.245152      4.324975  
1 1 1 17 12 26 o 16.185  2.3512 3.1787  0.7123  2.6372  1.1935  3.4782  0.8877  14.454  3.9970 17.916  2.4773 -3.462100      4.702478  
1 1 1 17 12 27 o 7.2515  2.2706 -0.0063 0.6311  -0.1443 0.7975  0.2250  1.0321  6.5264  2.9308 7.9767  3.4689 -1.450247      4.541287  
1 1 1 17 12 28 o 8.0803  2.2056 0.5102  0.4831  0.2527  0.5849  1.0629  0.8570  6.5843  2.7247 9.5763  3.4691 -2.991931      4.411197  
1 1 1 17 12 29 o 12.554  2.0693 1.9167  0.5011  2.0304  0.6158  1.6936  0.8623  13.593  2.2650 11.515  3.4638 2.078089       4.138644  
1 1 1 17 12 30 o 13.239  2.1068 2.1244  0.5221  2.0701  0.6419  2.2304  0.8975  13.359  2.4952 13.120  3.3953 0.2392015      4.213577  
1 1 1 17 12 31 o 8.0058  2.2223 0.5692  0.5002  0.2653  0.6097  1.1948  0.8749  6.4982  2.7403 9.5135  3.4993 -3.015328      4.444569  
1 1 1 17 12 32 o 14.166  1.9727 2.4559  0.5171  2.3899  0.6327  2.5888  0.8977  14.478  2.1850 13.854  3.2852 0.6235046      3.945476  
1 1 1 17 12 33 o 7.1013  2.1481 0.3500  0.5478  -0.0106 0.7248  0.8307  0.8368  6.0695  2.7553 8.1331  3.2963 -2.063575      4.296218  
1 1 1 17 13 0  o 52.782  0.9075 27.902  0.9573  27.902  0.9573  27.902  0.9573  52.782  0.9075 52.782  0.9075 0.000000       0.000000  
1 1 1 17 13 1  o 13.848  1.4635 1.9440  0.4017  1.8117  0.5970  2.0534  0.5430  13.407  2.2264 14.289  1.9001 -0.8815384     2.927004  
1 1 1 17 13 2  o 56.315  0.6819 31.762  0.7673  31.741  1.1087  31.780  1.0629  56.296  0.9847 56.334  0.9434 -0.3786850E-01 1.363700  
1 1 1 17 13 3  o 18.531  1.2435 3.4720  0.4576  3.0473  0.6540  3.8795  0.6406  17.407  1.8785 19.654  1.6298 -2.247122      2.486972  
1 1 1 17 13 4  o 99.909  0.8340 100.029 1.6663  98.963  2.3352  101.134 2.3783  99.367  1.1750 100.450 1.1838 -1.082054      1.667982  
1 1 1 17 13 5  o 32.088  0.8953 10.296  0.5737  11.110  0.8350  9.5682  0.7895  33.287  1.2542 30.890  1.2779 2.397121       1.790554  
1 1 1 17 13 6  o 41.354  0.8045 17.137  0.6653  17.546  0.9470  16.738  0.9348  41.842  1.1316 40.866  1.1438 0.9757462      1.608958  
1 1 1 17 13 7  o 23.625  1.2844 5.7356  0.5935  6.7378  0.8132  4.5931  0.8682  25.899  1.5699 21.351  2.0332 4.548063       2.568769  
1 1 1 17 13 8  o 36.281  1.0206 13.209  0.7404  13.575  1.0616  12.862  1.0332  36.770  1.4435 35.792  1.4433 0.9781761      2.041284  
1 1 1 17 13 9  o 39.678  1.0032 15.745  0.7942  17.358  1.1616  14.330  1.0882  41.581  1.3968 37.776  1.4404 3.804539       2.006428  
1 1 1 17 13 10 o 7.4487  2.2167 -0.0131 0.5656  0.4064  0.8718  -0.3180 0.7433  8.5540  3.4047 6.3434  2.8395 2.210572       4.433363  
1 1 1 17 13 11 o 13.321  2.5331 1.8197  0.7569  0.7094  1.0656  2.9501  1.0753  9.9375  3.8122 16.705  3.3365 -6.766993      5.066102  
1 1 1 17 13 12 o 56.350  0.8035 31.833  0.9052  31.305  1.2621  32.394  1.2992  55.869  1.1295 56.830  1.1430 -0.9613953     1.606924  
1 1 1 17 13 13 o 18.730  1.7033 3.4738  0.6284  3.0781  0.8073  4.0819  1.0008  17.421  2.3171 20.039  2.4971 -2.617649      3.406543  
1 1 1 17 13 14 o 14.818  2.1704 2.3759  0.6228  2.7244  0.8181  1.8954  0.9605  16.352  2.5015 13.283  3.5475 3.069293       4.340777  
1 1 1 17 13 15 o 8.9925  2.3064 0.2475  0.6560  1.4801  0.9251  -0.9990 0.9304  11.843  3.5930 6.1419  2.8929 5.701217       4.612872  
1 1 1 17 13 16 o 21.912  1.4536 4.2766  0.3118  4.1958  0.3210  5.6191  1.3081  20.460  0.7845 23.363  2.7994 -2.903509      2.907244  
1 1 1 17 13 17 o 26.872  1.0952 7.4335  0.4255  7.4987  0.4641  7.0890  1.0662  27.343  0.8486 26.401  2.0193 0.9414310      2.190356  
1 1 1 17 13 18 o 16.491  1.6307 2.7493  0.4035  2.7065  0.4458  2.9428  0.9486  16.383  1.3605 16.600  2.9640 -0.2171307     3.261330  
1 1 1 17 13 19 f 24.904  1.0440 6.5010  0.4537  6.7667  0.5322  5.7943  0.8680  25.942  1.0258 23.866  1.8185 2.075670       2.087903  
1 1 1 17 13 20 o 20.127  1.2436 4.2037  0.4468  4.2961  0.5283  3.9716  0.8373  20.616  1.2812 19.637  2.1318 0.9785633      2.487201  
1 1 1 17 13 21 o 13.314  1.8402 2.3439  0.4447  3.0331  0.5387  0.8703  0.7878  17.253  1.5613 9.3755  3.3329 7.877048       3.680463  
1 1 1 17 13 22 o 23.533  1.1393 6.0184  0.4791  6.5890  0.5796  4.7888  0.8509  25.532  1.1351 21.534  1.9758 3.997683       2.278652  
1 1 1 17 13 23 o 37.519  0.8298 14.257  0.5759  14.259  0.6937  14.253  1.0328  37.613  0.9222 37.425  1.3798 0.1883240      1.659567  
1 1 1 17 13 24 o 8.3189  2.1563 0.6374  0.4469  0.5850  0.5430  0.7474  0.7867  7.7610  2.7662 8.8769  3.3085 -1.115910      4.312556  
1 1 1 17 13 25 o 13.750  1.8798 2.1607  0.4709  2.3013  0.5759  1.8771  0.8179  14.826  1.9421 12.674  3.2192 2.152100       3.759647  
1 1 1 17 13 26 o 8.0865  2.0902 0.6128  0.4929  1.0685  0.6283  -0.1163 0.7947  9.5949  2.9713 6.5781  2.9406 3.016818       4.180363  
1 1 1 17 13 27 o 8.8327  2.4854 0.2367  0.7399  1.6731  1.1381  -0.8149 0.9737  11.468  4.0130 6.1972  2.9333 5.270951       4.970748  
1 1 1 17 13 28 o 23.586  1.2347 5.7946  0.5504  5.6009  0.6722  6.1886  0.9587  23.202  1.4486 23.970  1.9999 -0.7685795     2.469415  
1 1 1 17 13 29 o 8.3971  2.1902 0.7931  0.4935  0.9725  0.6055  0.4381  0.8517  9.0396  2.9335 7.7547  3.2530 1.284843       4.380311  
1 1 1 17 13 30 o 8.3484  2.2448 0.8019  0.4967  0.7610  0.6047  0.8867  0.8709  8.0481  2.9142 8.6487  3.4153 -0.6005926     4.489631  
1 1 1 17 13 31 o 7.1000  2.1295 0.2708  0.4958  0.0389  0.6011  0.7648  0.8772  5.8929  2.6021 8.3071  3.3717 -2.414172      4.259020  
1 1 1 17 13 32 o 8.7472  2.3853 0.8781  0.5283  0.6502  0.6113  1.5509  1.0504  7.4849  2.8833 10.009  3.8007 -2.524590      4.770649  
1 1 1 17 13 33 o 7.3660  2.1303 0.6096  0.5218  0.8979  0.6752  0.1821  0.8223  8.1483  3.0595 6.5836  2.9653 1.564671       4.260690  
1 1 1 17 14 0  o 7.3033  4.2696 0.6725  1.0211  0.6725  1.0211  0.6725  1.0211  7.3033  4.2696 7.3033  4.2696 0.000000       0.000000  
1 1 1 17 14 1  o 28.644  1.1151 8.3126  0.4567  8.3440  0.4961  8.1381  1.1698  28.867  0.8593 28.421  2.0579 0.4457741      2.230144  
1 1 1 17 14 2  o 29.704  1.1730 8.6769  0.5958  8.5065  0.6808  9.2346  1.2318  29.130  1.1685 30.277  2.0342 -1.146553      2.345901  
1 1 1 17 14 3  o 30.057  0.8749 9.0572  0.5254  9.0128  0.7259  9.1060  0.7614  29.981  1.2106 30.133  1.2634 -0.1511726     1.749751  
1 1 1 17 14 4  o 30.940  0.9744 9.6062  0.6028  9.6336  0.8623  9.5801  0.8430  30.982  1.3916 30.898  1.3642 0.8410454E-01  1.948708  
1 1 1 17 14 5  o 25.796  1.1215 6.6963  0.5748  5.7361  0.8023  7.7090  0.8239  23.885  1.6795 27.706  1.4868 -3.820940      2.243067  
1 1 1 17 14 6  o 49.697  0.8519 24.668  0.8448  26.297  1.2471  23.286  1.1484  51.205  1.2178 48.188  1.1916 3.017494       1.703783  
1 1 1 17 14 7  o 24.657  1.2447 6.1177  0.6138  6.0807  0.8666  6.1548  0.8695  24.582  1.7626 24.731  1.7579 -0.1496887     2.489390  
1 1 1 17 14 8  o 31.553  1.0153 9.9032  0.6354  10.709  0.9766  9.3119  0.8366  32.649  1.4956 30.457  1.3735 2.192961       2.030575  
1 1 1 17 14 9  o 38.379  0.9946 14.753  0.7621  16.000  1.1065  13.628  1.0512  39.921  1.3859 36.838  1.4268 3.082958       1.989112  
1 1 1 17 14 10 o 36.067  0.9896 13.195  0.7054  14.176  0.9514  11.998  1.0513  37.585  1.2657 34.549  1.5215 3.035648       1.979125  
1 1 1 17 14 11 o 9.5473  2.9169 -0.0729 1.0199  -0.1951 1.4307  0.0534  1.4543  9.3112  4.0667 9.7834  4.1828 -0.4721985     5.833869  
1 1 1 17 14 12 o 37.218  1.5276 13.943  1.1371  13.943  1.1371  ?       ?       37.218  1.5276 ?       ?      ?              ?         
1 1 1 17 14 13 o 19.779  2.0777 4.2827  0.7538  3.2140  1.1766  5.0266  0.9816  17.308  3.5215 22.251  2.2058 -4.943279      4.155305  
1 1 1 17 14 14 o 14.620  2.5289 2.2891  0.7237  2.4720  1.1416  2.1662  0.9357  15.065  3.7895 14.174  3.3497 0.8914394      5.057786  
1 1 1 17 14 15 o 17.761  2.2479 3.3291  0.7565  3.3275  1.2232  3.3300  0.9627  17.519  3.6143 18.003  2.6738 -0.4844074     4.495816  
1 1 1 17 14 16 o 19.991  1.7455 4.1123  0.6935  3.5789  0.9775  4.6528  0.9840  18.650  2.6206 21.332  2.3063 -2.682495      3.490919  
1 1 1 17 14 17 o 13.417  2.2204 2.0074  0.6058  1.2979  0.9319  2.5269  0.7973  11.167  3.6393 15.666  2.5447 -4.499370      4.440739  
1 1 1 17 14 18 o 27.537  0.8867 7.9205  0.3815  8.0982  0.4261  7.2021  0.8568  28.416  0.7498 26.657  1.6070 1.758217       1.773317  
1 1 1 17 14 19 o 7.4924  1.9912 0.3036  0.3484  0.1515  0.3921  0.8741  0.7594  5.5884  2.2600 9.3964  3.2790 -3.807959      3.982371  
1 1 1 17 14 20 o 36.369  0.7848 13.245  0.4999  13.129  0.5796  13.580  0.9875  36.144  0.8018 36.595  1.3492 -0.4506989     1.569514  
1 1 1 17 14 21 o 8.6710  2.0791 0.6473  0.3951  0.4653  0.4624  1.1395  0.7604  7.1060  2.5507 10.236  3.2839 -3.129849      4.158107  
1 1 1 17 14 22 o 16.024  1.5548 2.8122  0.4304  2.9583  0.5140  2.4698  0.7869  17.024  1.5098 15.025  2.7185 1.998879       3.109579  
1 1 1 17 14 23 o 24.230  1.0820 5.9715  0.4816  5.9179  0.5759  6.0960  0.8779  24.158  1.1920 24.302  1.8062 -0.1441593     2.164089  
1 1 1 17 14 24 o 15.299  1.5552 2.2692  0.4519  1.8585  0.5443  3.1797  0.8105  13.312  2.0444 17.286  2.3443 -3.974124      3.110497  
1 1 1 17 14 25 o 19.486  1.3107 3.8438  0.4807  3.5739  0.5799  4.4363  0.8592  18.571  1.5613 20.400  2.1058 -1.829451      2.621451  
1 1 1 17 14 26 o 11.909  2.1246 1.7057  0.4996  1.8233  0.6311  1.5082  0.8176  12.680  2.5782 11.137  3.3776 1.542925       4.249125  
1 1 1 17 14 27 o 15.849  2.2116 3.1882  0.6545  3.7253  0.8311  2.3107  1.0622  18.458  2.2512 13.239  3.8074 5.219494       4.423119  
1 1 1 17 14 28 o 9.2281  2.2817 1.0129  0.5347  1.2660  0.7066  0.6740  0.8177  10.155  3.1523 8.3011  3.2995 1.853929       4.563319  
1 1 1 17 14 29 o 8.7802  2.0922 0.9531  0.4896  1.3560  0.6055  0.1922  0.8321  10.508  2.8210 7.0525  3.0906 3.455480       4.184483  
1 1 1 17 14 30 o 7.9156  2.1704 0.4563  0.4960  0.0067  0.6100  1.3330  0.8519  5.8734  2.6039 9.9579  3.4732 -4.084495      4.340878  
1 1 1 17 14 31 o 9.1494  2.2238 1.1808  0.5227  1.4113  0.6078  0.5261  1.0244  10.475  2.8328 7.8236  3.4288 2.651630       4.447690  
1 1 1 17 14 32 o 7.3823  2.2536 0.3116  0.5451  -0.0092 0.6371  1.1871  1.0525  5.7706  2.6041 8.9940  3.6789 -3.223340      4.507263  
1 1 1 17 15 1  f 59.268  0.8119 35.173  0.9623  35.173  0.9623  ?       ?       59.268  0.8119 ?       ?      ?              ?         
1 1 1 17 15 2  o 36.205  0.9035 13.130  0.6542  13.130  0.6542  ?       ?       36.205  0.9035 ?       ?      ?              ?         
1 1 1 17 15 3  o 57.965  0.9587 33.662  1.1114  33.662  1.1114  ?       ?       57.965  0.9587 ?       ?      ?              ?         
1 1 1 17 15 4  o 45.468  1.3823 18.240  0.8356  17.457  0.8860  24.531  2.5119  41.733  1.0615 49.202  2.5526 -7.469036      2.764537  
1 1 1 17 15 5  o 50.260  0.9179 25.019  0.9025  26.888  1.4566  23.853  1.1498  51.749  1.4074 48.770  1.1788 2.978554       1.835851  
1 1 1 17 15 6  o 23.367  1.3616 5.5070  0.6313  5.5442  0.8436  5.4597  0.9519  23.468  1.7974 23.266  2.0457 0.2022228      2.723105  
1 1 1 17 15 7  o 24.893  1.3120 6.2025  0.6431  6.0257  0.8338  6.4621  1.0104  24.472  1.7036 25.314  1.9957 -0.8417854     2.623940  
1 1 1 17 15 8  o 77.448  1.0519 58.862  1.5451  56.021  1.8837  64.704  2.7011  74.714  1.2606 80.183  1.6843 -5.469429      2.103803  
1 1 1 17 15 9  o 11.893  2.3473 1.5287  0.6387  2.2496  0.8344  0.5082  0.9927  14.590  2.9626 9.1973  3.6418 5.392224       4.694688  
1 1 1 17 15 10 o 30.797  1.2524 9.4476  0.7613  10.281  1.1954  8.8791  0.9874  31.910  1.8731 29.685  1.6631 2.225193       2.504834  
1 1 1 17 15 11 o 20.154  3.9782 0.0000  0.0000  ?       ?       4.3852  1.5465  ?       ?      20.154  3.9782 ?              ?         
1 1 1 17 15 12 o 25.392  1.8730 6.3185  0.8598  5.9705  1.0062  7.2597  1.6548  24.263  2.0736 26.520  3.1198 -2.257694      3.746095  
1 1 1 17 15 13 o 14.058  2.2403 2.1037  0.6478  1.1894  0.9061  3.0596  0.9265  10.847  3.5887 17.268  2.6828 -6.421405      4.480619  
1 1 1 17 15 14 o 16.264  1.8486 2.8014  0.5729  2.1148  0.8122  3.4814  0.8082  14.045  2.9815 18.484  2.1863 -4.439195      3.697206  
1 1 1 17 15 15 o 20.392  1.4206 4.2303  0.5793  4.2850  0.8242  4.1769  0.8145  20.522  2.0079 20.261  2.0101 0.2610035      2.841171  
1 1 1 17 15 16 o 7.4807  2.1510 0.1390  0.5325  0.6356  0.7585  -0.3436 0.7477  8.7132  3.2486 6.2481  2.8202 2.465142       4.301918  
1 1 1 17 15 17 o 13.629  2.1002 2.0113  0.5562  2.1134  0.8023  1.9168  0.7719  13.969  2.9617 13.289  2.9785 0.6800699      4.200361  
1 1 1 17 15 18 o 27.766  1.1231 7.8347  0.6236  7.9874  0.8941  7.6901  0.8701  28.027  1.5951 27.505  1.5816 0.5226173      2.246290  
1 1 1 17 15 19 o 15.907  1.4969 2.9369  0.3362  3.1053  0.3737  2.2216  0.7701  17.545  1.0649 14.270  2.7981 3.275196       2.993894  
1 1 1 17 15 20 o 16.093  1.4259 2.7718  0.3671  2.8430  0.4141  2.5104  0.7932  16.756  1.2356 15.430  2.5702 1.326543       2.851821  
1 1 1 17 15 21 o 6.0058  1.7962 0.0847  0.3701  0.3097  0.4260  -0.6082 0.7475  6.3192  2.4143 5.6924  2.6602 0.6268086      3.592426  
1 1 1 17 15 22 o 14.026  1.7446 2.2385  0.4125  2.3818  0.4839  1.8576  0.7888  15.247  1.5868 12.804  3.1074 2.442822       3.489151  
1 1 1 17 15 23 o 15.307  1.6332 2.5168  0.4400  2.5242  0.5245  2.4993  0.8084  15.642  1.6766 14.972  2.8033 0.6699800      3.266421  
1 1 1 17 15 24 o 12.616  1.9091 1.7897  0.4442  1.7964  0.5350  1.7749  0.7973  13.014  2.0553 12.218  3.2179 0.7966413      3.818259  
1 1 1 17 15 25 o 6.9701  2.0291 0.3151  0.4441  0.4226  0.5367  0.0818  0.7910  6.9891  2.6998 6.9511  3.0300 0.3802347E-01  4.058284  
1 1 1 17 15 26 o 9.7283  2.1026 1.1617  0.4876  1.5525  0.6174  0.5137  0.7950  11.546  2.7162 7.9110  3.2102 3.634512       4.205165  
1 1 1 17 15 27 o 6.6762  2.0614 0.0689  0.5329  0.4200  0.6268  -0.8470 1.0124  7.1515  2.8716 6.2009  2.9583 0.9506559      4.122788  
1 1 1 17 15 28 o 22.937  1.4755 5.7612  0.6567  7.5491  0.9566  4.1683  0.9030  26.564  1.8007 19.311  2.3379 7.252447       2.950985  
1 1 1 17 15 29 f 4.8235  1.6530 -0.7628 0.4673  -0.6039 0.5679  -1.0960 0.8221  4.5598  2.1849 5.0873  2.4810 -0.5274987     3.305972  
1 1 1 17 15 30 o 8.4908  2.2437 0.6949  0.4910  0.3271  0.5868  1.5535  0.8966  6.5406  2.7192 10.441  3.5697 -3.900396      4.487401  
1 1 1 17 15 31 o 6.3864  2.0770 -0.4484 0.5351  -0.9236 0.6241  0.8696  1.0395  4.3550  2.1318 8.4178  3.5653 -4.062759      4.154002  
1 1 1 17 16 0  o 79.581  2.1362 63.769  3.3946  63.769  3.3946  63.769  3.3946  79.581  2.1362 79.581  2.1362 0.000000       0.000000  
1 1 1 17 16 1  o 18.641  2.6610 3.7630  0.9224  4.0229  1.1399  3.2702  1.5696  19.887  2.8660 17.395  4.4844 2.491795       5.321981  
1 1 1 17 16 2  o 12.303  2.3722 1.7856  0.3820  1.8647  0.3934  0.4799  1.5983  13.626  1.4436 10.981  4.5195 2.644898       4.744463  
1 1 1 17 16 3  o 18.620  1.3308 3.4802  0.4956  3.4802  0.4956  ?       ?       18.620  1.3308 ?       ?      ?              ?         
1 1 1 17 16 4  o 48.268  0.8317 23.333  0.8029  23.333  0.8029  ?       ?       48.268  0.8317 ?       ?      ?              ?         
1 1 1 17 16 5  o 29.609  1.0760 8.7904  0.6372  8.7904  0.6372  ?       ?       29.609  1.0760 ?       ?      ?              ?         
1 1 1 17 16 6  o 39.828  1.3302 14.532  0.6936  14.096  0.7355  18.036  2.0850  37.501  0.9806 42.155  2.4731 -4.653809      2.660388  
1 1 1 17 16 7  o 48.086  1.2732 23.276  0.9065  23.255  0.9916  23.386  2.2367  48.156  1.0296 48.017  2.3291 0.1394577      2.546477  
1 1 1 17 16 8  o 38.764  0.9060 15.062  0.6961  15.353  1.0621  14.843  0.9217  39.081  1.3589 38.447  1.1987 0.6332664      1.812009  
1 1 1 17 16 9  o 23.780  1.2399 5.6746  0.5859  5.9948  0.8893  5.4290  0.7788  24.360  1.8253 23.200  1.6785 1.159964       2.479738  
1 1 1 17 16 10 o 21.235  1.2925 4.5584  0.5487  4.4110  0.7726  4.7086  0.7796  20.885  1.8495 21.584  1.8059 -0.6985359     2.584977  
1 1 1 17 16 11 o 19.494  1.7645 3.6650  0.6498  4.5611  1.1690  3.2643  0.7818  21.071  2.7739 17.917  2.1817 3.154224       3.529047  
1 1 1 17 16 12 o 35.530  1.2891 12.787  0.9138  11.643  1.2793  13.980  1.3055  33.890  1.8875 37.169  1.7562 -3.279366      2.578144  
1 1 1 17 16 13 o 25.700  1.1645 6.6841  0.5976  6.2297  0.8423  7.1447  0.8480  24.811  1.6975 26.589  1.5946 -1.778175      2.329035  
1 1 1 17 16 14 o 36.931  0.9271 13.726  0.6843  14.386  0.9866  13.115  0.9499  37.786  1.3055 36.075  1.3166 1.710537       1.854118  
1 1 1 17 16 15 o 13.738  2.0343 1.9912  0.5525  2.5422  0.8069  1.5050  0.7580  15.696  2.5703 11.780  3.1538 3.916015       4.068553  
1 1 1 17 16 16 o 15.852  1.8289 2.6752  0.5578  2.2481  0.8054  3.0691  0.7734  14.429  2.8928 17.276  2.2385 -2.846980      3.657778  
1 1 1 17 16 17 f 21.105  1.4007 4.5507  0.5827  5.6845  0.8583  3.5814  0.7936  23.575  1.8204 18.636  2.1292 4.938740       2.801331  
1 1 1 17 16 18 o 11.926  2.2317 1.5797  0.5408  1.7523  0.7908  1.4281  0.7413  12.522  3.1563 11.329  3.1560 1.193177       4.463490  
1 1 1 17 16 19 o 16.955  1.2933 3.0399  0.3375  3.0929  0.3752  2.8154  0.7724  17.503  1.0717 16.406  2.3542 1.097691       2.586658  
1 1 1 17 16 20 o 17.632  1.2819 3.2850  0.3446  3.3347  0.3820  3.0674  0.7995  18.170  1.0510 17.094  2.3385 1.075628       2.563843  
1 1 1 17 16 21 o 7.9844  1.6960 0.7295  0.3600  1.1234  0.4123  -0.5328 0.7381  10.214  2.0904 5.7542  2.6713 4.460253       3.392022  
1 1 1 17 16 22 o 23.825  1.0354 5.7488  0.4315  5.6820  0.5001  5.9434  0.8538  23.691  1.0555 23.960  1.7817 -0.2690678     2.070873  
1 1 1 17 16 23 o 15.999  1.7353 3.3644  0.4257  3.9806  0.5020  1.7869  0.8032  19.728  1.2722 12.270  3.2289 7.458677       3.470514  
1 1 1 17 16 24 o 8.6544  2.1046 0.8176  0.4176  0.8210  0.4963  0.8095  0.7729  8.5300  2.6405 8.7788  3.2780 -0.2488794     4.209160  
1 1 1 17 16 25 o 8.9957  2.0517 0.9664  0.4340  1.1698  0.5238  0.5214  0.7748  10.080  2.5860 7.9114  3.1861 2.168585       4.103464  
1 1 1 17 16 26 o 12.652  2.0273 1.9963  0.4986  2.2733  0.6216  1.4965  0.8349  14.445  2.1516 10.860  3.4366 3.585073       4.054591  
1 1 1 17 16 27 o 18.046  1.8787 3.6051  0.5783  3.4443  0.6709  4.0704  1.1409  17.926  1.8713 18.166  3.2583 -0.2403812     3.757438  
1 1 1 17 16 28 o 9.7707  2.2973 1.2648  0.5305  1.4011  0.6868  1.0633  0.8352  10.422  3.0825 9.1193  3.4071 1.302842       4.594602  
1 1 1 17 16 29 o 8.4975  2.0144 0.1265  0.5350  -1.1070 0.6819  2.1022  0.8630  4.4838  2.2048 12.511  3.3721 -8.027381      4.028862  
1 1 1 17 16 30 o 6.8167  2.0976 0.2820  0.5441  0.5487  0.6392  -0.4199 1.0369  7.2154  2.8988 6.4180  3.0327 0.7973714      4.195235  
1 1 1 17 16 31 o 11.823  2.2168 1.7394  0.5280  1.1420  0.6451  2.9509  0.9187  9.0800  3.0281 14.566  3.2384 -5.486083      4.433589  
1 1 1 17 17 0  o 26.040  3.2345 7.1771  1.6419  7.1771  1.6419  7.1771  1.6419  26.040  3.2345 26.040  3.2345 0.000000       0.000000  
1 1 1 17 17 1  o 17.133  2.6913 2.8983  0.8786  2.1174  1.0874  4.3672  1.4913  14.049  3.7845 20.217  3.8275 -6.167557      5.382558  
1 1 1 17 17 2  o 19.904  1.9963 3.6499  0.3521  3.5957  0.3615  4.6569  1.5575  18.940  0.9543 20.868  3.8769 -1.928661      3.992645  
1 1 1 17 17 3  o 50.300  0.9063 25.462  0.7042  25.490  0.7792  25.336  1.6447  50.447  0.7723 50.152  1.6397 0.2945290      1.812526  
1 1 1 17 17 4  o 41.765  0.9647 16.973  0.6520  16.595  0.7282  18.502  1.4646  40.691  0.8947 42.839  1.7095 -2.147678      1.929457  
1 1 1 17 17 5  o 8.0419  2.1457 0.4916  0.4896  0.8149  0.5573  -0.6028 1.0253  8.9498  2.8038 7.1340  3.2488 1.815745       4.291366  
1 1 1 17 17 6  o 51.404  0.9246 26.596  0.8374  26.633  0.9763  26.491  1.6287  51.537  0.9472 51.272  1.5883 0.2646675      1.849268  
1 1 1 17 17 7  o 65.018  0.8860 42.725  1.0142  42.995  1.1835  41.981  1.9678  65.484  0.9037 64.552  1.5242 0.9328613      1.771943  
1 1 1 17 17 8  o 32.381  1.1412 10.620  0.6407  10.663  0.7413  10.494  1.2735  32.582  1.1376 32.181  1.9787 0.4015121      2.282362  
1 1 1 17 17 9  o 22.151  1.6281 5.7117  0.5850  6.4505  0.6850  3.7195  1.1248  25.314  1.3529 18.987  2.9618 6.326872       3.256199  
1 1 1 17 17 10 o 17.901  1.7943 3.1952  0.6082  3.0191  0.7399  3.5622  1.0682  17.223  2.1480 18.580  2.8747 -1.356899      3.588529  
1 1 1 17 17 11 o 28.919  1.2812 8.5179  0.6902  8.3604  1.2160  8.5927  0.8384  28.649  2.1222 29.189  1.4361 -0.5401726     2.562482  
1 1 1 17 17 12 o 36.084  1.3032 13.183  0.9394  13.956  1.3675  12.493  1.2926  37.082  1.8438 35.085  1.8421 1.996632       2.606375  
1 1 1 17 17 13 o 30.879  1.0146 9.6006  0.6249  10.659  0.9075  8.6461  0.8617  32.501  1.3961 29.257  1.4727 3.244423       2.029249  
1 1 1 17 17 14 o 15.130  1.7973 2.3913  0.5327  2.5412  0.7760  2.2576  0.7327  15.693  2.4724 14.567  2.6093 1.126592       3.594597  
1 1 1 17 17 15 o 12.732  2.0149 1.7306  0.5286  2.5979  0.7686  0.9525  0.7280  15.833  2.4272 9.6316  3.2167 6.201342       4.029718  
1 1 1 17 17 16 o 28.121  1.1007 8.0496  0.6189  7.8455  0.8761  8.2530  0.8745  27.758  1.5780 28.484  1.5350 -0.7253094     2.201469  
1 1 1 17 17 17 o 33.745  0.9994 11.566  0.6742  11.644  0.9682  11.493  0.9395  33.849  1.4301 33.641  1.3964 0.2078514      1.998803  
1 1 1 17 17 18 o 27.685  1.1228 7.8416  0.6205  7.5047  0.8916  8.1580  0.8642  27.086  1.6459 28.284  1.5277 -1.198206      2.245585  
1 1 1 17 17 19 o 8.3743  2.2297 0.5441  0.5264  0.9858  0.7755  0.1665  0.7170  9.6684  3.3193 7.0801  2.9780 2.588231       4.459377  
1 1 1 17 17 20 o 14.278  1.5569 2.2140  0.2911  2.2328  0.3138  2.0980  0.7790  14.861  1.0557 13.695  2.9293 1.166899       3.113759  
1 1 1 17 17 21 o 7.4407  1.9201 0.5328  0.3409  0.6012  0.3844  0.2814  0.7374  7.5015  2.3243 7.3798  3.0569 0.1216660      3.840199  
1 1 1 17 17 22 o 11.676  1.8629 1.3520  0.3764  1.1547  0.4298  2.0015  0.7799  10.243  2.1647 13.110  3.0324 -2.866595      3.725766  
1 1 1 17 17 23 o 9.3183  2.0664 0.9538  0.3923  0.9063  0.4550  1.0912  0.7740  8.9457  2.4654 9.6908  3.3168 -0.7450666     4.132718  
1 1 1 17 17 24 o 7.2742  1.9512 0.4891  0.4087  0.7205  0.4883  -0.0523 0.7468  8.0579  2.6345 6.4905  2.8788 1.567337       3.902364  
1 1 1 17 17 25 o 16.376  1.6028 3.0791  0.4534  3.2572  0.5451  2.6789  0.8169  17.645  1.5447 15.106  2.8089 2.539170       3.205566  
1 1 1 17 17 26 o 8.2276  1.9298 0.7066  0.4647  1.3290  0.5794  -0.4151 0.7778  10.575  2.7236 5.8805  2.7347 4.694160       3.859591  
1 1 1 17 17 27 o 15.559  2.0874 2.5205  0.5504  2.0527  0.6247  4.1453  1.1643  13.240  2.4511 17.877  3.3795 -4.636653      4.174805  
1 1 1 17 17 28 o 13.686  1.9901 2.5089  0.4896  2.8596  0.5868  1.7054  0.8882  16.255  1.8051 11.117  3.5473 5.138932       3.980162  
1 1 1 17 17 29 o 6.7689  2.2169 -0.1394 0.7182  0.2206  1.0047  -0.5155 1.0269  7.2449  3.2697 6.2928  2.9945 0.9521217      4.433704  
1 1 1 17 17 30 o 9.6257  2.3230 1.2958  0.5172  1.2171  0.6313  1.4566  0.9022  9.4667  2.9876 9.7846  3.5579 -0.3179512     4.645922  
1 1 1 17 18 0  o 10.819  4.9244 1.7564  1.1467  1.7564  1.1467  1.7564  1.1467  10.819  4.9244 10.819  4.9244 0.000000       0.000000  
1 1 1 17 18 1  o 40.693  1.7473 0.0000  0.0000  ?       ?       16.721  1.4221  ?       ?      40.693  1.7473 ?              ?         
1 1 1 17 18 2  o 34.240  1.9067 0.0000  0.0000  ?       ?       11.863  1.3057  ?       ?      34.240  1.9067 ?              ?         
1 1 1 17 18 3  o 50.035  0.9140 25.828  0.7572  26.368  0.8621  24.003  1.5839  51.290  0.8404 48.781  1.6235 2.509583       1.828095  
1 1 1 17 18 4  o 13.323  2.0784 2.3330  0.4461  2.6213  0.4908  0.9649  1.0691  16.127  1.5218 10.518  3.8683 5.608671       4.156865  
1 1 1 17 18 5  o 62.800  0.8765 39.582  0.9263  39.523  1.0554  39.781  1.9327  62.789  0.8404 62.811  1.5385 -0.2209854E-01 1.753073  
1 1 1 17 18 6  o 33.341  1.0954 11.214  0.5912  11.214  0.6640  11.212  1.2986  33.428  0.9932 33.254  1.9526 0.1735802      2.190707  
1 1 1 17 18 7  o 35.824  1.0454 13.408  0.6386  13.874  0.7391  12.035  1.2681  37.178  0.9940 34.470  1.8395 2.707340       2.090862  
1 1 1 17 18 8  o 9.5789  2.2770 0.9450  0.5099  1.1532  0.5890  0.3216  1.0192  10.396  2.7785 8.7620  3.6081 1.633873       4.553941  
1 1 1 17 18 9  f 11.788  2.2960 1.5297  0.5224  1.6211  0.6062  1.2664  1.0293  12.350  2.5413 11.226  3.8248 1.124693       4.592086  
1 1 1 17 18 10 o 21.035  1.5450 4.8153  0.5615  5.1758  0.6626  3.8972  1.0574  22.644  1.4631 19.426  2.7216 3.217667       3.089924  
1 1 1 17 18 11 o 22.667  1.7625 5.2983  0.7884  4.2535  1.0943  6.4260  1.1369  20.284  2.6975 25.051  2.2690 -4.767855      3.524932  
1 1 1 17 18 12 o 33.789  1.3242 11.605  0.8941  11.984  1.2989  11.264  1.2324  34.306  1.8932 33.273  1.8520 1.033005       2.648423  
1 1 1 17 18 13 o 31.064  1.1848 9.1138  0.6940  7.8816  0.8311  11.955  1.2618  27.893  1.4897 34.236  1.8429 -6.342737      2.369677  
1 1 1 17 18 14 o 12.435  2.3172 1.8312  0.6112  2.3293  0.7703  0.9848  1.0042  14.687  2.7247 10.183  3.7487 4.503223       4.634322  
1 1 1 17 18 15 o 13.512  2.0322 2.0029  0.5323  2.1607  0.7645  1.8544  0.7416  14.061  2.8179 12.963  2.9291 1.097836       4.064481  
1 1 1 17 18 16 o 26.220  1.1582 6.9605  0.6042  8.0198  0.9011  6.0953  0.8144  28.027  1.6075 24.414  1.6679 3.612364       2.316449  
1 1 1 17 18 17 o 16.598  1.6601 2.8948  0.5494  2.7467  0.7935  3.0311  0.7615  16.153  2.4560 17.043  2.2341 -0.8893147     3.320122  
1 1 1 17 18 18 o 12.448  2.1903 1.7440  0.5441  1.9262  0.7877  1.5777  0.7526  13.084  3.0613 11.813  3.1334 1.270796       4.380621  
1 1 1 17 18 19 o 27.069  1.1562 7.5494  0.6236  7.0973  0.9029  7.9618  0.8623  26.254  1.7195 27.884  1.5462 -1.629869      2.312436  
1 1 1 17 18 20 o 25.355  1.2185 6.6070  0.6149  7.5787  0.9072  5.7809  0.8365  27.092  1.6742 23.617  1.7709 3.474630       2.437003  
1 1 1 17 18 21 o 25.329  0.9216 6.3362  0.3586  6.2068  0.3945  6.9510  0.8598  24.801  0.7954 25.856  1.6627 -1.055376      1.843140  
1 1 1 17 18 22 o 10.427  1.9452 1.1656  0.3614  1.0859  0.4102  1.4422  0.7642  9.9044  2.1318 10.949  3.2544 -1.044235      3.890419  
1 1 1 17 18 23 o 10.248  2.0342 1.0053  0.3927  0.7301  0.4512  1.8646  0.7974  8.0752  2.5215 12.421  3.1928 -4.345790      4.068439  
1 1 1 17 18 24 o 11.270  1.9634 1.5160  0.4122  1.5636  0.4794  1.3810  0.8075  12.052  1.9888 10.489  3.3860 1.563565       3.926813  
1 1 1 17 18 25 o 9.5751  2.1108 1.1079  0.4312  1.1432  0.5122  1.0219  0.7989  9.8806  2.5687 9.2695  3.3501 0.6110821      4.221553  
1 1 1 17 18 26 o 14.325  1.9375 2.8173  0.4932  3.4431  0.6028  1.5491  0.8581  17.948  1.6792 10.701  3.4923 7.246824       3.875040  
1 1 1 17 18 27 o 9.5421  2.4306 1.0794  0.5210  0.9612  0.5899  1.4980  1.1103  8.8200  2.8956 10.264  3.9047 -1.444365      4.861190  
1 1 1 17 18 28 o 20.326  1.8928 5.3329  0.6481  6.0486  0.7969  3.9342  1.1140  23.609  1.6876 17.042  3.3887 6.567276       3.785698  
1 1 1 17 18 29 o 6.5201  2.0715 0.1123  0.5666  0.2873  0.7375  -0.1399 0.8853  6.7079  2.9248 6.3323  2.9343 0.3756022      4.143005  
1 1 1 17 19 0  o 7.3020  4.6909 0.2413  1.5078  0.2413  1.5078  0.2413  1.5078  7.3020  4.6909 7.3020  4.6909 0.000000       0.000000  
1 1 1 17 19 1  o 18.785  2.5681 3.3589  0.9077  2.4282  1.0964  5.3869  1.6185  14.911  3.6914 22.659  3.5713 -7.748897      5.136245  
1 1 1 17 19 2  o 12.872  2.7141 0.8043  0.8636  -0.5049 1.0362  3.7818  1.5627  7.2875  3.3030 18.456  4.3077 -11.16902      5.428290  
1 1 1 17 19 3  o 26.408  1.1861 6.7959  0.4191  6.7099  0.4478  7.4032  1.1904  25.865  0.8656 26.950  2.2085 -1.084677      2.372110  
1 1 1 17 19 4  o 9.7610  2.2800 0.9103  0.4254  0.9165  0.4642  0.8781  1.0636  9.2933  2.4589 10.229  3.8401 -0.9354916     4.559906  
1 1 1 17 19 5  o 27.869  1.1945 7.2752  0.5365  6.9069  0.5949  8.8789  1.2415  26.211  1.1349 29.527  2.1023 -3.316298      2.389042  
1 1 1 17 19 6  o 21.377  1.4707 4.5580  0.5114  4.4897  0.5736  4.8231  1.1295  21.105  1.3589 21.648  2.6087 -0.5427189     2.941419  
1 1 1 17 19 7  o 25.767  1.3125 6.7164  0.5609  6.6974  0.6354  6.7835  1.1934  25.793  1.2318 25.741  2.3181 0.5149460E-01  2.625086  
1 1 1 17 19 8  o 41.935  0.9736 17.449  0.6977  17.186  0.7980  18.300  1.4379  41.369  0.9645 42.501  1.6916 -1.132305      1.947250  
1 1 1 17 19 9  o 30.514  1.1491 9.5972  0.6054  9.7718  0.7020  9.0902  1.1964  31.165  1.1262 29.862  2.0033 1.302420       2.298126  
1 1 1 17 19 10 f 24.893  1.3050 6.3061  0.5750  6.3045  0.6725  6.3106  1.1091  24.990  1.3455 24.796  2.2365 0.1937790      2.610072  
1 1 1 17 19 11 o 15.049  2.1793 2.2873  0.6371  1.6577  0.8055  3.3390  1.0411  12.273  3.2355 17.825  2.9203 -5.552004      4.358558  
1 1 1 17 19 12 o 9.0336  2.5496 0.5388  0.6984  0.7611  1.0115  0.3361  0.9656  9.6037  3.7070 8.4634  3.5015 1.140297       5.099214  
1 1 1 17 19 13 o 11.303  2.3172 1.1506  0.5387  0.6870  0.6404  2.2727  0.9964  8.4522  3.0051 14.155  3.5282 -5.702651      4.634480  
1 1 1 17 19 14 o 24.516  1.3969 6.6227  0.6141  7.3571  0.7493  5.1213  1.0714  26.916  1.3920 22.116  2.4223 4.799683       2.793825  
1 1 1 17 19 15 o 14.416  2.1241 2.5093  0.5682  2.9646  0.6974  1.6104  0.9799  16.917  2.0611 11.915  3.7147 5.002046       4.248194  
1 1 1 17 19 16 o 19.832  1.6088 4.2300  0.5877  4.4409  0.7172  3.7992  1.0252  20.795  1.7245 18.869  2.7165 1.925098       3.217598  
1 1 1 17 19 17 o 10.520  2.3914 0.9749  0.5664  0.4896  0.6837  2.0372  1.0115  7.8388  3.0431 13.201  3.6897 -5.362450      4.782700  
1 1 1 17 19 18 o 16.212  1.8272 2.8758  0.5696  2.4430  0.8258  3.2685  0.7867  14.797  2.8938 17.627  2.2316 -2.830050      3.654302  
1 1 1 17 19 19 f 19.232  1.5449 3.8882  0.5776  5.2111  0.8583  2.7934  0.7808  22.324  1.9225 16.140  2.4188 6.183378       3.089764  
1 1 1 17 19 20 o 9.3029  2.3577 0.9541  0.5571  1.0024  0.8222  0.9132  0.7575  9.4805  3.4015 9.1254  3.2657 0.3551493      4.715422  
1 1 1 17 19 21 o 22.629  0.9489 4.7036  0.2827  4.5327  0.2999  6.0673  0.8472  21.207  0.7071 24.052  1.7611 -2.844851      1.897808  
1 1 1 17 19 22 o 8.3322  2.0237 0.6235  0.3392  0.5031  0.3772  1.1322  0.7754  6.8926  2.3155 9.7718  3.3197 -2.879168      4.047415  
1 1 1 17 19 23 o 14.827  1.7060 2.6375  0.3948  2.7867  0.4512  2.1505  0.8152  16.396  1.3760 13.258  3.1223 3.137331       3.412024  
1 1 1 17 19 24 o 7.9595  2.0794 0.5996  0.3954  0.4747  0.4598  0.9544  0.7748  6.8815  2.5361 9.0375  3.2960 -2.156024      4.158803  
1 1 1 17 19 25 o 10.868  2.0616 1.3932  0.4211  1.2831  0.4932  1.6893  0.8089  10.445  2.4085 11.291  3.3467 -0.8463001     4.123243  
1 1 1 17 19 26 o 8.3731  2.2769 0.7834  0.4840  0.7644  0.5505  0.8480  1.0157  8.0346  2.7929 8.7116  3.5968 -0.6769953     4.553830  
1 1 1 17 19 27 o 8.4364  2.1044 0.9717  0.5402  1.3692  0.5775  -1.8102 1.5280  10.408  2.7376 6.4644  3.1967 3.944059       4.208704  
1 1 1 17 19 28 o 20.364  1.4736 4.8156  0.5388  4.9868  0.6473  4.4297  0.9721  21.566  1.5007 19.162  2.5366 2.403553       2.947276  
1 1 1 17 20 0  o 5.6223  3.6972 -0.0502 1.0117  -0.0502 1.0117  -0.0502 1.0117  5.6223  3.6972 5.6223  3.6972 0.000000       0.000000  
1 1 1 17 20 1  o 29.455  1.4566 8.8396  0.8578  8.8783  1.2286  8.8029  1.1983  29.512  2.0815 29.398  2.0380 0.1140041      2.913139  
1 1 1 17 20 2  o 8.7651  2.5301 0.2329  0.7336  0.8464  1.0443  -0.3648 1.0307  10.067  3.7994 7.4631  3.3422 2.603984       5.060160  
1 1 1 17 20 3  o 15.420  2.3256 2.9655  0.3515  3.0307  0.3623  1.9273  1.4456  17.366  1.0433 13.473  4.5328 3.892658       4.651283  
1 1 1 17 20 4  o 24.082  1.7444 5.2521  0.4532  5.1283  0.4701  6.8771  1.7033  22.589  1.0406 25.575  3.3300 -2.985531      3.488826  
1 1 1 17 20 5  f 61.515  1.1708 38.566  0.9580  38.647  1.0262  38.019  2.6712  62.065  0.8267 60.965  2.1908 1.100029       2.341560  
1 1 1 17 20 6  o 25.900  1.3366 7.2969  0.5628  7.6915  0.6431  6.0064  1.1630  27.640  1.1634 24.161  2.4068 3.479467       2.673205  
1 1 1 17 20 7  o 34.792  1.0863 12.625  0.6517  13.015  0.7577  11.518  1.2775  35.969  1.0533 33.615  1.9002 2.353962       2.172541  
1 1 1 17 20 8  o 24.259  1.3229 5.3624  0.5749  4.6652  0.6612  7.5241  1.1642  21.451  1.5411 27.067  2.1507 -5.616138      2.645828  
1 1 1 17 20 9  o 18.084  1.6560 3.2312  0.5276  3.0676  0.6087  3.7251  1.0576  17.343  1.7550 18.826  2.8089 -1.483568      3.312084  
1 1 1 17 20 10 o 8.4688  2.3297 0.4594  0.5090  0.3080  0.5913  0.8923  0.9999  7.0327  2.8024 9.9050  3.7224 -2.872332      4.659409  
1 1 1 17 20 11 o 19.669  1.7124 3.9146  0.6628  3.2529  0.8531  4.9217  1.0525  17.641  2.4180 21.697  2.4255 -4.055502      3.424862  
1 1 1 17 20 12 o 14.366  2.3450 2.2915  0.7210  3.6100  1.0375  1.0598  1.0027  18.422  2.8158 10.310  3.7507 8.112829       4.690022  
1 1 1 17 20 13 o 17.068  1.8643 3.0675  0.5611  2.9935  0.6648  3.2506  1.0462  17.032  1.9516 17.104  3.1771 -0.7266426E-01 3.728634  
1 1 1 17 20 14 o 8.8535  2.3651 0.5827  0.5368  0.3553  0.6399  1.1229  0.9861  7.3101  2.9145 10.397  3.7256 -3.086851      4.730147  
1 1 1 17 20 15 o 13.118  2.2516 1.7050  0.5541  1.2583  0.6587  2.7864  1.0249  10.609  2.9814 15.628  3.3749 -5.018986      4.503155  
1 1 1 17 20 16 o 17.898  1.8685 3.5545  0.5898  3.7112  0.7128  3.2147  1.0499  18.932  1.8827 16.863  3.2282 2.068247       3.737055  
1 1 1 17 20 17 o 28.224  1.3022 8.6543  0.6708  9.3711  0.8212  7.2164  1.1631  30.302  1.3550 26.147  2.2241 4.154297       2.604369  
1 1 1 17 20 18 f 11.055  2.4020 1.4737  0.5800  1.6082  0.7154  1.2159  0.9907  11.758  3.0252 10.352  3.7318 1.406309       4.803942  
1 1 1 17 20 19 o 9.3717  3.1782 1.0051  0.7107  1.0051  0.7107  ?       ?       9.3717  3.1782 ?       ?      ?              ?         
1 1 1 17 20 20 o 19.039  1.8676 4.2237  0.6317  4.6177  0.7832  3.4905  1.0686  20.920  1.8720 17.159  3.2323 3.761372       3.735230  
1 1 1 17 20 21 o 9.1389  2.4322 0.7267  0.5911  0.3097  0.7209  1.5823  1.0327  7.1767  3.0007 11.101  3.8286 -3.924389      4.864415  
1 1 1 17 20 22 o 7.1498  1.8718 0.5469  0.3166  0.6596  0.3337  -0.4679 1.0013  7.6662  2.1107 6.6333  3.0918 1.032866       3.743522  
1 1 1 17 20 23 o 13.587  1.6823 2.0301  0.3689  1.9880  0.4180  2.1783  0.7845  13.781  1.5165 13.392  3.0034 0.3889055      3.364577  
1 1 1 17 20 24 o 7.1996  1.9876 0.5238  0.3893  0.5869  0.4470  0.3256  0.7919  7.2261  2.5164 7.1732  3.0774 0.5282879E-01  3.975246  
1 1 1 17 20 25 o 11.544  2.1674 1.4660  0.4327  1.2741  0.4840  2.2305  0.9659  10.409  2.3761 12.678  3.6256 -2.269069      4.334858  
1 1 1 17 20 26 o 10.128  2.7527 1.0609  0.5391  0.8469  0.5705  2.8465  1.6478  8.2240  2.8448 12.032  4.7134 -3.808400      5.505383  
1 1 1 17 20 27 o 6.6124  2.1496 -0.2671 0.4891  -0.5595 0.5406  1.0535  1.1488  4.4162  2.1199 8.8085  3.7403 -4.392336      4.299293  
1 1 1 17 21 0  o 11.137  4.6523 1.8240  1.0315  1.8240  1.0315  1.8240  1.0315  11.137  4.6523 11.137  4.6523 0.000000       0.000000  
1 1 1 17 21 1  o 8.8205  2.5413 0.4102  0.7068  0.2690  0.9881  0.5582  1.0115  8.4539  3.5224 9.1870  3.6640 -0.7331066     5.082542  
1 1 1 17 21 2  o 13.683  2.6109 2.0800  0.7364  2.4234  1.0557  1.7547  1.0276  14.753  3.6037 12.612  3.7789 2.141184       5.221772  
1 1 1 17 21 3  o 24.711  1.2231 6.1579  0.3701  6.1430  0.3912  6.2844  1.1428  24.740  0.7906 24.683  2.3149 0.5655861E-01  2.446215  
1 1 1 17 21 4  f 24.743  1.2373 6.2566  0.4341  6.2653  0.4707  6.2074  1.1222  24.963  0.9428 24.524  2.2879 0.4382668      2.474546  
1 1 1 17 21 5  o 29.874  1.4862 8.5182  0.5332  8.3588  0.5602  10.052  1.7374  28.824  0.9717 30.925  2.8090 -2.101032      2.972378  
1 1 1 17 21 6  o 18.106  2.3144 4.0380  0.4983  4.1782  0.5299  2.9660  1.4657  20.322  1.3038 15.890  4.4414 4.432113       4.628844  
1 1 1 17 21 7  o 22.942  1.7045 4.8092  0.5405  4.5705  0.5772  6.5113  1.5412  21.235  1.3591 24.648  3.1264 -3.413219      3.409051  
1 1 1 17 21 8  o 21.552  1.4867 4.7149  0.5340  4.6437  0.6050  4.9661  1.1361  21.385  1.4145 21.719  2.6154 -0.3341408     2.973401  
1 1 1 17 21 9  o 23.387  1.4122 5.8671  0.5844  6.1687  0.6939  5.1315  1.0837  24.643  1.4079 22.131  2.4484 2.512449       2.824312  
1 1 1 17 21 10 o 8.5345  2.3540 0.5088  0.5370  0.3711  0.6379  0.8435  0.9946  7.3745  2.9196 9.6946  3.6935 -2.320067      4.708040  
1 1 1 17 21 11 o 9.7751  2.5897 0.8189  0.7048  1.3550  1.0305  0.3476  0.9662  11.149  3.8265 8.4009  3.4907 2.748394       5.179460  
1 1 1 17 21 12 o 14.696  2.5038 2.4891  0.7282  2.2996  1.0335  2.6760  1.0261  14.082  3.6428 15.309  3.4361 -1.227125      5.007682  
1 1 1 17 21 13 o 17.367  1.8796 3.2582  0.5691  3.2662  0.6741  3.2383  1.0617  17.774  1.8963 16.960  3.2459 0.8141232      3.759211  
1 1 1 17 21 14 o 13.098  2.2516 1.9690  0.5549  2.0188  0.6676  1.8578  0.9979  13.593  2.5499 12.603  3.7117 0.9895687      4.503222  
1 1 1 17 21 15 o 10.212  2.4335 1.0723  0.5596  0.8765  0.6793  1.4858  0.9873  9.0811  3.1072 11.342  3.7459 -2.261379      4.866907  
1 1 1 17 21 16 o 13.656  2.2744 2.0420  0.5817  1.7595  0.7046  2.6471  1.0310  12.410  2.8899 14.902  3.5128 -2.491180      4.548736  
1 1 1 17 21 17 f 8.3671  2.2708 0.6352  0.5741  1.0325  0.7061  -0.1402 0.9864  9.4966  3.1679 7.2376  3.2545 2.259013       4.541680  
1 1 1 17 21 18 f 26.226  1.3883 7.4253  0.6795  7.7023  0.8360  6.8861  1.1664  27.253  1.5337 25.199  2.3144 2.053276       2.776511  
1 1 1 17 21 19 o 9.2874  2.4466 0.8420  0.5857  0.5707  0.7185  1.3789  1.0110  7.9368  3.1118 10.638  3.7762 -2.701240      4.893215  
1 1 1 17 21 20 o 20.152  1.9085 4.9882  0.6573  5.7491  0.8148  3.5706  1.1122  23.316  1.7473 16.987  3.3936 6.329285       3.817055  
1 1 1 17 21 21 o 8.9407  2.3916 0.2668  0.7380  -1.3333 1.0265  1.9787  1.0617  5.7508  2.7984 12.131  3.8792 -6.379780      4.783166  
1 1 1 17 21 22 o 9.7045  1.8174 1.3149  0.2681  1.3904  0.2774  0.2552  1.0388  11.618  1.1941 7.7910  3.4331 3.826968       3.634802  
1 1 1 17 21 23 o 6.8329  2.1158 0.0222  0.3464  -0.1021 0.3660  1.0856  1.0708  4.4054  1.9816 9.2603  3.7389 -4.854981      4.231543  
1 1 1 17 21 24 o 9.1035  2.4270 0.8686  0.4026  0.8423  0.4174  1.2208  1.5301  8.4447  2.3732 9.7623  4.2342 -1.317651      4.853952  
1 1 1 17 21 25 f 8.9363  2.4997 0.8528  0.4412  0.7982  0.4586  1.5305  1.6159  8.0655  2.5466 9.8071  4.3023 -1.741653      4.999448  
1 1 1 17 21 26 o 5.9464  1.9950 -0.2959 0.4800  -0.3915 0.5313  0.1291  1.1203  4.6305  2.1825 7.2622  3.3401 -2.631735      3.989908  
1 1 1 17 22 0  o 17.254  3.2805 3.3660  1.0163  3.3660  1.0163  3.3660  1.0163  17.254  3.2805 17.254  3.2805 0.000000       0.000000  
1 1 1 17 22 1  o 8.5941  2.4178 0.2154  0.6857  -0.6148 0.9416  1.1530  1.0007  6.5930  3.0440 10.595  3.7574 -4.002235      4.835660  
1 1 1 17 22 2  o 12.646  2.5852 1.7987  0.7085  1.3004  0.9925  2.3165  1.0118  11.016  3.7559 14.277  3.5533 -3.260258      5.170370  
1 1 1 17 22 3  o 26.010  1.1472 6.4270  0.3731  6.2989  0.3939  7.5444  1.1632  25.037  0.7867 26.984  2.1554 -1.946220      2.294431  
1 1 1 17 22 4  o 14.421  1.8407 1.8686  0.3826  1.7120  0.4128  2.8253  1.0202  12.955  1.5930 15.886  3.3189 -2.930693      3.681368  
1 1 1 17 22 5  o 16.236  1.8366 2.7838  0.4332  2.7659  0.4759  2.8707  1.0463  16.494  1.4425 15.978  3.3781 0.5159245      3.673236  
1 1 1 17 22 6  o 30.637  1.0954 9.2773  0.5346  9.0910  0.5946  10.063  1.2211  30.032  0.9899 31.242  1.9543 -1.209564      2.190712  
1 1 1 17 22 7  o 23.921  1.3418 6.1712  0.5216  6.3991  0.5935  5.3968  1.0938  25.152  1.1798 22.690  2.4104 2.461397       2.683637  
1 1 1 17 22 8  f 10.839  2.5005 1.2338  0.5175  1.2455  0.5625  1.1695  1.3206  10.641  2.6501 11.037  4.2411 -0.3965092     5.000938  
1 1 1 17 22 9  o 10.834  2.4325 1.3206  0.5168  1.4030  0.5634  0.8831  1.2985  11.315  2.5505 10.352  4.1430 0.9636421      4.865077  
1 1 1 17 22 10 o 23.317  1.9131 6.2051  0.6139  6.3928  0.6688  5.2017  1.5462  25.078  1.3335 21.557  3.5863 3.520971       3.826191  
1 1 1 17 22 11 o 7.6383  2.4496 -0.3477 0.7844  -0.2888 1.2796  -0.3832 0.9928  8.1985  3.6955 7.0781  3.2163 1.120432       4.899105  
1 1 1 17 22 12 o 13.988  2.4004 2.3348  0.6728  2.7865  0.8872  1.7234  1.0322  15.835  2.9102 12.141  3.8182 3.693800       4.800811  
1 1 1 17 22 13 o 8.7431  2.3700 0.6985  0.5736  0.8303  0.7047  0.4396  0.9875  8.9469  3.1552 8.5394  3.5374 0.4075041      4.740064  
1 1 1 17 22 14 o 24.310  1.3984 6.1659  0.6262  6.1120  0.7518  6.2881  1.1317  24.360  1.5432 24.260  2.3325 0.1006737      2.796734  
1 1 1 17 22 15 o 10.841  2.3828 1.4313  0.5622  1.5533  0.6726  1.1485  1.0240  11.559  2.9096 10.122  3.7743 1.436188       4.765681  
1 1 1 17 22 16 o 7.9497  2.3063 0.4702  0.5603  0.4768  0.6817  0.4564  0.9838  7.5846  3.0133 8.3147  3.4924 -0.7300863     4.612662  
1 1 1 17 22 17 o 8.3130  2.0912 0.4967  0.5804  1.4053  0.7108  -1.3211 1.0054  10.859  3.1118 5.7666  2.7945 5.092801       4.182416  
1 1 1 17 22 18 o 28.235  1.3354 8.4222  0.7056  8.3324  0.8585  8.6092  1.2386  28.300  1.5168 28.171  2.1984 0.1292324      2.670895  
1 1 1 17 22 19 o 19.877  1.9384 4.9851  0.6453  5.9093  0.8002  3.2671  1.0910  23.664  1.6908 16.090  3.4886 7.573727       3.876753  
1 1 1 17 22 20 o 28.144  1.3604 8.5404  0.7105  8.6336  0.8638  8.3456  1.2493  28.754  1.5020 27.533  2.2687 1.220947       2.720862  
1 1 1 17 22 21 o 6.7862  2.1729 -0.0406 0.6206  0.1442  0.7625  -0.4031 1.0681  6.7688  2.9624 6.8036  3.1797 -0.3482437E-01 4.345819  
1 1 1 17 22 22 o 6.7834  2.3177 -0.9449 0.6619  -1.3371 0.7339  0.7655  1.5326  4.4940  2.2206 9.0728  4.0690 -4.578836      4.635484  
1 1 1 17 22 23 o 7.2367  2.2159 0.3919  0.3427  0.4065  0.3517  0.1183  1.5234  6.2248  2.2255 8.2485  3.8325 -2.023688      4.431858  
1 1 1 17 22 24 o 7.4126  2.2640 0.4594  0.3950  0.4591  0.4093  0.4644  1.5035  6.5040  2.3934 8.3213  3.8437 -1.817301      4.527940  
1 1 1 17 22 25 o 8.0458  2.3029 0.4410  0.4018  0.2503  0.4290  1.8070  1.1482  5.7112  2.3444 10.380  3.9644 -4.669272      4.605762  
1 1 1 17 23 0  o 8.8413  4.4994 1.2574  0.9879  1.2574  0.9879  1.2574  0.9879  8.8413  4.4994 8.8413  4.4994 0.000000       0.000000  
1 1 1 17 23 1  o 6.9708  2.2039 -0.6444 0.6885  -1.7190 0.9861  0.3776  0.9617  5.4879  2.6848 8.4537  3.4957 -2.965780      4.407715  
1 1 1 17 23 2  o 9.3711  2.5494 0.6930  0.6981  0.2204  0.9838  1.1722  0.9907  8.1774  3.4662 10.565  3.7394 -2.387258      5.098768  
1 1 1 17 23 3  o 15.615  1.8287 2.6723  0.3420  2.6884  0.3630  2.5445  1.0219  16.308  1.1128 14.921  3.4841 1.387285       3.657472  
1 1 1 17 23 4  f 23.154  1.3006 5.6055  0.4271  5.6433  0.4641  5.3961  1.0915  23.655  0.9809 22.653  2.4092 1.002205       2.601254  
1 1 1 17 23 5  o 12.724  2.0916 1.7045  0.4231  1.6692  0.4646  1.8758  1.0238  12.729  1.8251 12.719  3.7640 0.9598732E-02  4.183120  
1 1 1 17 23 6  o 20.693  1.4996 4.5869  0.4871  4.6749  0.5454  4.2403  1.0826  21.462  1.2705 19.924  2.7168 1.538363       2.999218  
1 1 1 17 23 7  o 14.046  2.0034 1.7888  0.4781  1.4113  0.5409  3.1377  1.0223  11.364  2.4497 16.728  3.1708 -5.364241      4.006873  
1 1 1 17 23 8  o 6.4413  2.0461 -0.1346 0.4742  -0.1080 0.5417  -0.2218 0.9812  5.5899  2.4690 7.2927  3.2635 -1.702877      4.092269  
1 1 1 17 23 9  o 11.022  2.3389 1.1784  0.4988  0.9376  0.5738  1.9231  1.0091  9.2475  2.8344 12.795  3.7211 -3.547941      4.677705  
1 1 1 17 23 10 o 23.960  1.4401 6.0473  0.5811  6.0982  0.6656  5.8842  1.1912  24.454  1.3610 23.465  2.5383 0.9890194      2.880140  
1 1 1 17 23 11 o 9.9705  2.8095 0.8976  0.8214  0.8656  1.0312  0.9533  1.3589  9.5903  3.7344 10.351  4.1984 -0.7605095     5.618927  
1 1 1 17 23 12 o 11.537  2.6800 1.2755  0.5834  1.0354  0.6437  2.3811  1.3810  9.5516  3.0169 13.522  4.4304 -3.970235      5.360101  
1 1 1 17 23 13 o 9.1566  2.1262 0.9279  0.5542  1.5535  0.6644  -0.5019 1.0044  11.560  2.8809 6.7533  3.1278 4.806678       4.252422  
1 1 1 17 23 14 o 21.697  1.5644 4.9255  0.6476  4.6029  0.7941  5.5661  1.1190  20.869  1.9026 22.525  2.4840 -1.656546      3.128890  
1 1 1 17 23 15 o 17.262  2.0277 3.3835  0.6472  3.3608  0.8029  3.4256  1.0936  17.627  2.2775 16.896  3.3555 0.7311840      4.055407  
1 1 1 17 23 16 o 17.002  2.0579 3.4457  0.6193  3.6505  0.7529  3.0173  1.0888  18.463  2.0389 15.541  3.5752 2.922908       4.115712  
1 1 1 17 23 17 o 13.117  2.3098 1.7808  0.5922  1.0631  0.7048  3.5044  1.0922  9.4106  3.1650 16.824  3.3650 -7.413245      4.619609  
1 1 1 17 23 18 o 7.6144  2.2931 0.2524  0.5742  0.0192  0.6932  0.7625  1.0251  6.3598  2.8032 8.8691  3.6297 -2.509324      4.586153  
1 1 1 17 23 19 o 8.7761  2.4144 0.6515  0.5874  0.2549  0.7103  1.5095  1.0448  6.9065  2.9371 10.646  3.8329 -3.739360      4.828877  
1 1 1 17 23 20 o 16.039  2.1771 3.0166  0.6366  2.6103  0.7670  3.9166  1.1415  14.749  2.7009 17.329  3.4152 -2.579926      4.354150  
1 1 1 17 23 21 o 21.864  2.5517 6.7634  0.7802  7.1190  0.8697  5.2979  1.7658  25.773  1.6872 17.955  4.8165 7.818346       5.103431  
1 1 1 17 23 22 o 16.929  2.6995 4.1869  0.7941  4.2575  0.9040  3.9486  1.6613  19.207  2.3534 14.651  4.8592 4.556366       5.399051  
1 1 1 17 23 23 o 6.2145  1.8977 0.2916  0.3104  0.3543  0.3227  -0.4878 1.1383  5.8364  2.1272 6.5926  3.1432 -0.7562194     3.795315  
1 1 1 17 23 24 o 8.5001  2.2428 0.7943  0.3675  0.7340  0.3872  1.3432  1.1679  7.7532  2.3189 9.2469  3.8397 -1.493659      4.485629  
1 1 1 17 24 0  o 4.3939  3.1096 -0.9614 1.0345  -0.9614 1.0345  -0.9614 1.0345  4.3939  3.1096 4.3939  3.1096 0.000000       0.000000  
1 1 1 17 24 1  o 9.8169  2.6163 0.9291  0.7001  0.9553  0.9921  0.9031  0.9882  9.8910  3.7098 9.7427  3.6903 0.1483164      5.232694  
1 1 1 17 24 2  o 27.918  1.4899 8.1354  0.8312  8.2453  1.1568  8.0181  1.1949  28.141  2.0555 27.695  2.1574 0.4461040      2.979778  
1 1 1 17 24 3  o 12.724  1.9876 2.1390  0.3514  2.2726  0.3748  1.1654  1.0120  14.960  1.2526 10.488  3.7726 4.471320       3.975146  
1 1 1 17 24 4  o 23.810  1.3230 5.8767  0.4469  5.8817  0.4851  5.8491  1.1499  24.130  1.0051 23.490  2.4476 0.6403332      2.645949  
1 1 1 17 24 5  o 29.917  1.1194 9.1390  0.5203  9.1150  0.5769  9.2440  1.2049  30.049  0.9600 29.784  2.0226 0.2648373      2.238887  
1 1 1 17 24 6  o 29.947  1.1222 9.2799  0.5481  9.3353  0.6188  9.0782  1.1804  30.386  1.0183 29.507  2.0001 0.8791523      2.244424  
1 1 1 17 24 7  o 22.505  1.5444 5.8029  0.6140  6.6437  0.7532  4.1375  1.0601  25.463  1.4790 19.547  2.7117 5.916201       3.088762  
1 1 1 17 24 8  o 15.546  2.0379 2.7557  0.5234  2.8126  0.6011  2.5772  1.0643  16.440  1.8283 14.652  3.6427 1.787613       4.075765  
1 1 1 17 24 9  o 10.340  2.3675 1.1001  0.5018  0.9195  0.5801  1.6374  1.0004  9.0587  2.8643 11.621  3.7705 -2.562654      4.735047  
1 1 1 17 24 10 o 6.6530  2.0931 -0.3974 0.5045  -0.7599 0.5876  0.6199  0.9843  4.5698  2.1976 8.7362  3.5630 -4.166388      4.186187  
1 1 1 17 24 11 o 7.4895  2.3546 -0.0471 0.7188  -0.3879 1.0350  0.2705  0.9992  6.9946  3.2142 7.9844  3.4418 -0.9897747     4.709237  
1 1 1 17 24 12 o 6.5206  2.0755 -0.0980 0.5360  0.0595  0.6318  -0.5024 1.0124  6.2924  2.7249 6.7488  3.1313 -0.4563408     4.150969  
1 1 1 17 24 13 o 11.542  2.6509 1.5212  0.5957  1.4318  0.6592  1.9196  1.3914  11.030  2.9357 12.054  4.4149 -1.023705      5.301837  
1 1 1 17 24 14 o 13.789  2.3212 2.8172  0.6176  3.2422  0.6896  1.0959  1.3878  17.423  1.9791 10.155  4.1993 7.267394       4.642325  
1 1 1 17 24 15 o 11.559  2.7273 1.5071  0.6247  1.2790  0.6967  2.4428  1.4112  10.219  3.1217 12.899  4.4729 -2.679790      5.454514  
1 1 1 17 24 16 o 11.638  2.5262 1.7169  0.6242  1.6319  0.7716  1.8780  1.0621  11.449  3.2298 11.827  3.8852 -0.3782406     5.052392  
1 1 1 17 24 17 o 8.2483  2.3716 0.6247  0.6292  0.8964  0.7825  0.1276  1.0583  8.8437  3.2991 7.6528  3.4079 1.190918       4.743203  
1 1 1 17 24 18 o 6.9369  2.1419 0.1013  0.6008  0.5838  0.7317  -0.8970 1.0525  7.7206  3.1016 6.1531  2.9547 1.567466       4.283730  
1 1 1 17 24 19 o 9.2458  2.7257 0.7995  0.6638  0.5577  0.7307  1.9409  1.5875  7.5740  3.0762 10.918  4.5006 -3.343577      5.451474  
1 1 1 17 24 20 o 9.3474  2.6847 1.0814  0.7092  1.0817  0.7960  1.0801  1.5619  9.1638  3.3410 9.5310  4.2035 -0.3672037     5.369463  
1 1 1 17 24 21 o 6.9896  2.2394 0.1413  0.6598  0.2967  0.8080  -0.1697 1.1432  6.9745  3.0510 7.0047  3.2789 -0.3017664E-01 4.478808  
1 1 1 17 24 22 o 8.2879  2.4392 0.6715  0.6136  0.3362  0.7269  1.5020  1.1441  6.8158  2.9368 9.7600  3.8954 -2.944187      4.878411  
1 1 1 17 24 23 o 16.207  2.0014 2.6425  0.3057  2.5361  0.3149  4.3840  1.2743  15.643  1.0066 16.770  3.8742 -1.127250      4.002880  
1 1 1 17 25 0  o 18.717  3.1130 3.9180  1.0806  3.9180  1.0806  3.9180  1.0806  18.717  3.1130 18.717  3.1130 0.000000       0.000000  
1 1 1 17 25 1  o 20.728  1.8511 4.6674  0.7648  4.2332  1.0767  5.1094  1.0865  19.679  2.7356 21.777  2.4946 -2.097692      3.702258  
1 1 1 17 25 2  o 14.121  1.4377 2.0461  0.4060  2.0461  0.4060  ?       ?       14.121  1.4377 ?       ?      ?              ?         
1 1 1 17 25 3  o 9.9030  2.0968 1.0806  0.3589  1.0951  0.3850  0.9842  0.9908  10.058  1.9846 9.7478  3.6944 0.3104248      4.193694  
1 1 1 17 25 4  o 20.297  1.5486 4.5402  0.4464  4.6179  0.4875  4.1374  1.1105  21.302  1.1443 19.291  2.8781 2.010571       3.097281  
1 1 1 17 25 5  o 17.850  1.9426 4.3583  0.4710  4.8682  0.5280  2.3713  1.0422  21.840  1.2087 13.859  3.6925 7.981016       3.885299  
1 1 1 17 25 6  o 6.0951  2.0061 -0.7072 0.5275  -1.0639 0.6245  0.1808  0.9854  4.3802  2.1414 7.8100  3.3929 -3.429777      4.012155  
1 1 1 17 25 7  o 7.4473  2.0884 0.4516  0.4729  0.7095  0.5395  -0.4035 0.9824  8.0972  2.7690 6.7974  3.1269 1.299806       4.176719  
1 1 1 17 25 8  o 9.2430  2.2949 0.9544  0.4894  0.9912  0.5637  0.8418  0.9866  9.2811  2.8024 9.2049  3.6350 0.7613277E-01  4.589861  
1 1 1 17 25 9  o 19.446  1.5962 3.9904  0.5415  3.8918  0.6267  4.2811  1.0758  19.332  1.6209 19.559  2.7502 -0.2274380     3.192312  
1 1 1 17 25 10 o 10.246  2.2522 1.3116  0.5194  1.5247  0.6103  0.7513  0.9895  11.506  2.6963 8.9860  3.6082 2.519885       4.504308  
1 1 1 17 25 11 o 11.861  2.7593 1.7809  0.7773  2.3737  1.1332  1.2543  1.0681  13.447  3.9538 10.274  3.8500 3.173145       5.518672  
1 1 1 17 25 12 o 10.390  2.4554 1.2266  0.5452  1.0604  0.6347  1.6944  1.0648  9.4374  2.9974 11.342  3.8900 -1.904604      4.910806  
1 1 1 17 25 13 o 7.6081  2.2561 0.4156  0.5465  0.4784  0.6476  0.2601  1.0190  7.3804  2.9354 7.8357  3.4270 -0.4552126     4.512298  
1 1 1 17 25 14 o 14.540  2.2214 2.5075  0.5837  2.4444  0.6893  2.6672  1.0972  14.883  2.3158 14.197  3.7914 0.6854954      4.442717  
1 1 1 17 25 15 o 15.812  2.5742 3.1613  0.6418  3.1205  0.7038  3.3628  1.5645  16.928  2.0787 14.695  4.7100 2.232944       5.148312  
1 1 1 17 25 16 o 10.683  2.7896 1.3483  0.6464  1.1499  0.7112  2.2901  1.5495  9.5244  3.1793 11.842  4.5846 -2.317549      5.579112  
1 1 1 17 25 17 o 6.8392  2.9067 0.3044  0.6949  0.3044  0.6949  ?       ?       6.8392  2.9067 ?       ?      ?              ?         
1 1 1 17 25 18 o 7.2366  2.4469 -0.7735 0.7811  -1.2401 0.8887  0.8105  1.6375  5.2088  2.5484 9.2645  4.1780 -4.055634      4.893901  
1 1 1 17 25 19 o 11.357  2.8052 2.1198  0.8078  2.2861  0.9221  1.5710  1.6752  12.742  3.5088 9.9728  4.3777 2.768798       5.610308  
1 1 1 17 25 20 o 7.0454  2.2428 0.1254  0.6143  -0.1180 0.7402  0.6643  1.1012  5.9704  2.7329 8.1203  3.5570 -2.149872      4.485672  
1 1 1 17 25 21 o 7.8171  2.3696 0.6636  0.6293  0.6732  0.7437  0.6394  1.1806  7.6115  3.0994 8.0227  3.5853 -0.4112554     4.739264  
1 1 1 17 26 0  o 7.6048  4.3016 0.9687  0.9922  0.9687  0.9922  0.9687  0.9922  7.6048  4.3016 7.6048  4.3016 0.000000       0.000000  
1 1 1 17 26 1  o 19.040  2.0371 4.1021  0.7749  4.2564  1.0891  3.9440  1.1027  19.466  2.7975 18.615  2.9618 0.8510876      4.074107  
1 1 1 17 26 2  o 7.1130  2.0916 0.1673  0.3071  0.0896  0.3228  0.9060  0.9952  4.8528  2.0172 9.3732  3.6648 -4.520406      4.183244  
1 1 1 17 26 3  o 8.9256  1.9274 1.0198  0.3802  1.2084  0.4127  -0.0378 0.9773  10.506  2.0367 7.3456  3.2729 3.159909       3.854890  
1 1 1 17 26 4  o 15.834  1.8324 2.5587  0.4270  2.4307  0.4671  3.2082  1.0522  15.313  1.5253 16.354  3.3324 -1.041405      3.664884  
1 1 1 17 26 5  o 6.9094  2.1108 0.1611  0.4299  0.1316  0.4761  0.2917  1.0007  5.8008  2.4327 8.0180  3.4502 -2.217235      4.221563  
1 1 1 17 26 6  o 8.9579  1.9937 1.0028  0.4566  1.3548  0.5145  -0.3038 0.9911  10.960  2.4122 6.9560  3.1750 4.003809       3.987439  
1 1 1 17 26 7  o 11.637  2.2931 1.4911  0.4912  1.3327  0.5611  2.0103  1.0159  10.748  2.6285 12.526  3.7581 -1.777556      4.586113  
1 1 1 17 26 8  o 8.5821  2.1426 0.8473  0.4971  1.1585  0.5759  -0.0627 0.9849  9.9216  2.7875 7.2426  3.2546 2.679060       4.285136  
1 1 1 17 26 9  o 7.1040  2.1932 0.1121  0.5079  -0.0133 0.5826  0.5090  1.0365  5.8403  2.5725 8.3678  3.5529 -2.527459      4.386479  
1 1 1 17 26 10 o 11.868  2.7634 1.8963  0.7622  2.0962  1.0881  1.7037  1.0680  12.435  3.9221 11.302  3.8939 1.133239       5.526724  
1 1 1 17 26 11 o 14.614  2.6761 2.8002  0.7873  3.0583  1.1647  2.5831  1.0684  15.211  3.8284 14.017  3.7404 1.194279       5.352298  
1 1 1 17 26 12 o 11.235  2.4125 1.5798  0.5552  1.5537  0.6500  1.6501  1.0676  11.369  2.8592 11.101  3.8865 0.2677031      4.824903  
1 1 1 17 26 13 o 8.5981  2.3955 0.7581  0.5600  0.6616  0.6613  1.0026  1.0527  7.8973  3.0108 9.2990  3.7267 -1.401694      4.790927  
1 1 1 17 26 14 o 13.285  2.2766 1.7929  0.5810  1.0072  0.6773  3.9820  1.1306  8.9812  3.1003 17.590  3.3346 -8.608491      4.553178  
1 1 1 17 26 15 o 15.328  2.7117 2.7154  0.6577  2.3650  0.7173  4.5657  1.6482  14.038  2.6514 16.617  4.7311 -2.578351      5.423390  
1 1 1 17 26 16 o 6.7218  2.2707 -0.3828 0.6847  -0.3065 0.7586  -0.7184 1.5904  5.8554  2.7144 7.5881  3.6410 -1.732718      4.541428  
1 1 1 17 26 17 o 7.8552  3.1751 0.6791  0.7734  0.6791  0.7734  ?       ?       7.8552  3.1751 ?       ?      ?              ?         
1 1 1 17 26 18 f 12.081  2.7667 2.1166  0.6648  1.9674  0.7315  2.8248  1.5940  12.225  3.0083 11.938  4.6442 0.2868919      5.533340  
1 1 1 17 26 19 o 6.8505  2.3110 -0.2423 0.7082  -0.3474 0.7923  0.1755  1.5794  5.7399  2.6945 7.9612  3.7555 -2.221389      4.622100  
1 1 1 17 26 20 o 10.755  2.8215 1.9490  0.7363  1.8079  0.8185  2.5478  1.6858  10.944  3.3917 10.566  4.5101 0.3775492      5.643082  
1 1 1 17 27 0  o 19.733  2.8070 4.2927  1.0754  4.2927  1.0754  4.2927  1.0754  19.733  2.8070 19.733  2.8070 0.000000       0.000000  
1 1 1 17 27 1  o 6.4833  2.1585 -0.6991 0.7248  -1.0142 1.0083  -0.3622 1.0426  6.0252  2.8930 6.9413  3.2041 -0.9160924     4.316930  
1 1 1 17 27 2  o 7.4197  1.9659 0.5715  0.3422  0.6621  0.3651  -0.0822 0.9808  7.6777  2.2400 7.1617  3.2314 0.5159259      3.931850  
1 1 1 17 27 3  o 8.5613  2.0318 0.8924  0.3906  1.0226  0.4224  0.1248  1.0259  9.4935  2.2553 7.6292  3.3803 1.864288       4.063533  
1 1 1 17 27 4  o 10.722  2.2835 1.2146  0.4296  1.0907  0.4704  1.8367  1.0543  9.7292  2.4237 11.715  3.8709 -1.985439      4.567067  
1 1 1 17 27 5  o 13.659  2.1003 2.0510  0.4574  1.9445  0.5063  2.5234  1.0663  13.493  1.8764 13.825  3.7582 -0.3321075     4.200621  
1 1 1 17 27 6  o 8.2824  2.2106 0.7357  0.4654  0.8125  0.5269  0.4628  0.9928  8.4001  2.7366 8.1647  3.4723 0.2353354      4.421113  
1 1 1 17 27 7  o 9.0273  2.3483 0.6217  0.4879  0.3092  0.5510  1.7562  1.0499  6.5774  2.6714 11.477  3.8629 -4.899781      4.696660  
1 1 1 17 27 8  o 10.663  2.0207 1.5573  0.5043  1.9861  0.5833  0.2880  1.0036  13.489  2.1620 7.8366  3.4144 5.652753       4.041389  
1 1 1 17 27 9  o 9.4693  2.2840 1.1271  0.5124  1.2671  0.5877  0.6834  1.0460  10.275  2.7888 8.6633  3.6179 1.611959       4.567947  
1 1 1 17 27 10 f 13.228  2.7761 2.4591  0.7881  2.3908  1.1395  2.5216  1.0911  12.961  3.9988 13.495  3.8516 -0.5341520     5.552113  
1 1 1 17 27 11 o 8.9550  2.4269 0.8228  0.5444  0.5860  0.6302  1.5186  1.0802  7.5149  2.9209 10.395  3.8765 -2.880204      4.853727  
1 1 1 17 27 12 o 11.551  2.7287 1.6939  0.6063  1.5461  0.6587  2.5121  1.5504  11.063  2.9302 12.038  4.6041 -0.9756136     5.457416  
1 1 1 17 27 13 o 7.7737  2.4046 0.4428  0.6597  0.6746  0.7241  -0.6882 1.5998  7.9077  3.1169 7.6397  3.6623 0.2680321      4.809131  
1 1 1 17 27 14 o 8.8765  2.7085 0.5149  0.6864  0.1764  0.7579  2.0569  1.6178  6.7172  2.9466 11.036  4.5454 -4.318731      5.416927  
1 1 1 17 27 15 o 7.3091  2.2995 0.2746  0.6253  0.1531  0.7467  0.5598  1.1440  6.5399  2.8925 8.0782  3.5756 -1.538320      4.599021  
1 1 1 17 27 16 o 7.1147  2.2530 0.2600  0.6447  0.4098  0.7782  -0.0680 1.1513  7.1169  3.0518 7.1125  3.3151 0.4322529E-02  4.505947  
1 1 1 17 27 17 o 11.799  2.9201 1.9503  0.7118  1.5644  0.7912  3.5881  1.6299  10.409  3.3508 13.188  4.7834 -2.778979      5.840243  
1 1 1 17 27 18 o 6.8154  2.2544 0.0543  0.7086  0.2762  0.7933  -0.8224 1.5768  6.6944  2.9684 6.9364  3.3938 -0.2419710     4.508808  
1 1 1 17 28 0  o 4.6117  3.2079 -0.5467 1.0036  -0.5467 1.0036  -0.5467 1.0036  4.6117  3.2079 4.6117  3.2079 0.000000       0.000000  
1 1 1 17 28 1  o 9.9502  2.0746 0.9867  0.2900  0.9537  0.3016  1.3884  1.0530  9.5282  1.5829 10.372  3.8355 -0.8439798     4.149243  
1 1 1 17 28 2  o 11.505  2.1041 1.5611  0.3735  1.5596  0.3988  1.5712  1.0663  12.161  1.6398 10.850  3.8756 1.310081       4.208234  
1 1 1 17 28 3  o 7.4413  2.1889 0.3563  0.4069  0.2873  0.4413  0.7473  1.0507  6.0884  2.4227 8.7942  3.6462 -2.705814      4.377722  
1 1 1 17 28 4  o 11.594  2.0714 1.8645  0.4508  2.0582  0.4982  0.9909  1.0582  13.879  1.7949 9.3079  3.7338 4.571321       4.142834  
1 1 1 17 28 5  o 7.4618  2.2362 0.3192  0.4652  0.2130  0.5157  0.7841  1.0786  6.0980  2.5430 8.8256  3.6790 -2.727570      4.472337  
1 1 1 17 28 6  o 9.4000  2.2618 1.1232  0.4830  1.1999  0.5448  0.8416  1.0439  9.9655  2.6763 8.8344  3.6469 1.131147       4.523557  
1 1 1 17 28 7  o 5.9281  1.9773 -0.3576 0.4875  -0.4173 0.5480  -0.1316 1.0669  4.7610  2.2360 7.0952  3.2617 -2.334198      3.954567  
1 1 1 17 28 8  o 9.1991  2.6076 0.8924  0.5434  0.8096  0.5787  1.5102  1.5808  8.2051  2.8624 10.193  4.3596 -1.987914      5.215297  
1 1 1 17 28 9  o 6.7408  2.2680 -0.2489 0.6025  -0.2377 0.6510  -0.3154 1.5894  5.5433  2.5481 7.9384  3.7527 -2.395098      4.536068  
1 1 1 17 28 10 o 9.2152  2.9127 0.5558  1.1480  -0.6394 1.6007  1.8216  1.6473  7.6866  3.6796 10.744  4.5162 -3.057244      5.825422  
1 1 1 17 28 11 o 16.257  2.6408 3.9127  0.6750  4.0100  0.7331  3.3707  1.7304  19.125  1.9165 13.389  4.9216 5.735843       5.281612  
1 1 1 17 28 12 o 7.6016  2.3508 0.3771  0.6403  0.1612  0.7812  0.8193  1.1178  6.6694  2.9530 8.5338  3.6585 -1.864399      4.701570  
1 1 1 17 28 13 o 10.414  2.5539 1.6760  0.6748  1.8832  0.8134  1.2185  1.2087  11.602  3.3301 9.2264  3.8730 2.375769       5.107823  
1 1 1 17 28 14 o 23.316  2.0501 5.4870  0.7477  4.7051  0.8152  9.6286  1.8762  20.449  1.9933 26.182  3.5830 -5.733631      4.100139  
1 1 1 17 28 15 o 6.8889  2.3343 -0.3220 0.6798  -0.5711 0.7542  0.7558  1.5690  5.2859  2.5293 8.4919  3.9240 -3.206005      4.668522  
1 1 1 17 28 16 o 6.4200  2.2075 -0.3961 0.6878  -0.4594 0.7632  -0.1223 1.5873  5.3954  2.5727 7.4445  3.5879 -2.049095      4.414945  
1 1 1 17 29 0  o 4.8567  3.5097 -1.6176 1.5579  -1.6176 1.5579  -1.6176 1.5579  4.8567  3.5097 4.8567  3.5097 0.000000       0.000000  
1 1 1 17 29 1  o 11.750  2.4142 1.6650  0.3693  1.6463  0.3788  2.0271  1.6654  12.469  1.5188 11.032  4.5833 1.436597       4.828443  
1 1 1 17 29 2  o 6.3438  2.1437 -0.0890 0.4287  -0.0571 0.4462  -0.4721 1.5453  4.9764  2.2146 7.7112  3.6712 -2.734764      4.287444  
1 1 1 17 29 3  o 9.9144  2.4848 1.2442  0.4982  1.2624  0.5228  1.0636  1.6433  10.236  2.5582 9.5926  4.2606 0.6434898      4.969622  
1 1 1 17 29 4  o 8.9843  2.5609 0.8389  0.5231  0.7880  0.5543  1.2516  1.5797  8.1297  2.8049 9.8389  4.2854 -1.709291      5.121752  
1 1 1 17 29 5  o 10.165  2.6945 1.2112  0.5701  1.1085  0.6095  1.9277  1.6104  9.3952  2.9300 10.935  4.5228 -1.540232      5.388932  
1 1 1 17 29 6  o 8.1142  2.4617 0.6112  0.5993  0.7007  0.6424  0.0109  1.6639  7.8660  2.9767 8.3623  3.9218 -0.4963026     4.923488  
1 1 1 17 29 7  o 5.5041  2.5490 -0.2824 0.6668  -0.2824 0.6668  ?       ?       5.5041  2.5490 ?       ?      ?              ?         
1 1 1 17 29 8  o 5.5458  2.5732 -0.2770 0.6837  -0.2770 0.6837  ?       ?       5.5458  2.5732 ?       ?      ?              ?         
1 1 1 17 29 9  o 7.0917  3.4414 0.0000  0.0000  ?       ?       -0.8899 1.5339  ?       ?      7.0917  3.4414 ?              ?         
1 1 1 17 29 10 o 6.3411  2.1121 -0.2125 0.6289  0.0939  0.6906  -1.7016 1.5224  6.2112  2.7600 6.4711  3.1978 -0.2599339     4.224149  
1 1 1 17 29 11 o 8.6579  2.5919 0.8631  0.6414  0.7543  0.7058  1.3792  1.5374  7.8757  3.0849 9.4401  4.1659 -1.564436      5.183786  
1 1 1 17 29 12 o 8.7591  2.6294 0.9496  0.6695  0.8302  0.7363  1.5197  1.6090  8.0474  3.1511 9.4709  4.2102 -1.423471      5.258863  
1 1 1 17 29 13 o 10.165  2.6602 1.5983  0.6359  1.5097  0.6955  2.0501  1.5708  10.320  3.1122 10.010  4.3152 0.3098030      5.320450  
1 1 1 17 30 0  o 19.842  0.9590 4.0188  0.3787  4.0188  0.3787  4.0188  0.3787  19.842  0.9590 19.842  0.9590 0.000000       0.000000  
1 1 1 17 30 1  o 9.3354  2.4527 1.0289  0.4276  1.0045  0.4422  1.3817  1.6818  9.0925  2.3971 9.5783  4.2798 -0.4858360     4.905430  
1 1 1 17 30 2  o 7.9402  2.2590 0.7496  0.4859  0.8758  0.5085  -0.5794 1.6504  8.3585  2.6857 7.5219  3.6331 0.8366256      4.518011  
1 1 1 17 30 3  o 7.5257  2.4263 0.2693  0.5186  0.1797  0.5476  1.0495  1.6157  5.9484  2.5557 9.1029  4.1252 -3.154476      4.852685  
1 1 1 17 30 4  o 14.915  2.6467 2.7909  0.5842  2.5969  0.6233  4.1901  1.6740  15.158  2.0562 14.672  4.8777 0.4851131      5.293434  
1 1 1 17 30 5  o 6.2952  2.1116 -0.1009 0.5267  0.0135  0.5603  -0.9721 1.5458  5.5774  2.4817 7.0131  3.4170 -1.435732      4.223107  
1 1 1 17 30 6  o 7.3704  2.2063 0.5316  0.5428  0.7548  0.5847  -0.8628 1.4615  7.8204  2.8621 6.9203  3.3585 0.9000783      4.412656  
1 1 1 17 30 7  o 10.753  2.7148 1.5197  0.5766  1.3544  0.6176  2.6425  1.6093  10.118  2.9011 11.389  4.5896 -1.271049      5.429618  
1 1 1 17 30 8  o 9.2431  2.4211 1.2929  0.5951  1.4327  0.6424  0.4469  1.5802  10.309  2.9595 8.1769  3.8325 2.132510       4.842186  
1 1 1 17 30 9  o 13.384  2.9621 3.1402  0.8795  3.0671  1.2205  3.2190  1.2684  13.287  4.1466 13.482  4.2310 -0.1952457     5.924161  
1 1 1 17 31 0  o 11.084  1.9994 1.4056  0.4027  1.4056  0.4027  1.4056  0.4027  11.084  1.9994 11.084  1.9994 0.000000       0.000000  
1 1 1 17 31 1  o 12.689  2.2629 2.1353  0.4362  2.0821  0.4653  2.5214  1.2534  13.742  1.6931 11.636  4.1973 2.106066       4.525880  
1 1 1 17 31 2  o 6.8536  2.1800 0.2133  0.4508  0.1008  0.4871  0.8849  1.1899  5.4232  2.3707 8.2839  3.6592 -2.860725      4.360017  
1 1 1 17 31 3  o 6.4369  2.1167 -0.1397 0.4785  -0.3536 0.5254  0.9003  1.1584  4.6128  2.1730 8.2611  3.6332 -3.648304      4.233451  
1 1 1 18 0  0  o 3.2860  2.3963 -1.5150 0.8112  -1.5150 0.8112  -1.5150 0.8112  3.2860  2.3963 3.2860  2.3963 0.000000       0.000000  
1 1 1 18 0  1  o 29.938  1.1578 9.0099  0.6910  9.0099  0.6910  9.0099  0.6910  29.938  1.1578 29.938  1.1578 0.000000       0.000000  
1 1 1 18 0  2  o 17.943  1.7893 3.3205  0.6305  3.3205  0.6305  3.3205  0.6305  17.943  1.7893 17.943  1.7893 0.000000       0.000000  
1 1 1 18 0  3  o 19.909  1.5900 4.0451  0.6252  4.0451  0.6252  4.0451  0.6252  19.909  1.5900 19.909  1.5900 0.000000       0.000000  
1 1 1 18 0  4  o 8.8449  3.5457 1.0915  0.6065  1.0915  0.6065  1.0915  0.6065  8.8449  3.5457 8.8449  3.5457 0.000000       0.000000  
1 1 1 18 0  5  o 42.193  0.9605 17.841  0.8096  17.841  0.8096  17.841  0.8096  42.193  0.9605 42.193  0.9605 0.000000       0.000000  
1 1 1 18 0  6  o 32.001  1.1318 10.288  0.7224  10.288  0.7224  10.288  0.7224  32.001  1.1318 32.001  1.1318 0.000000       0.000000  
1 1 1 18 0  7  o 48.152  0.9407 23.228  0.9051  23.228  0.9051  23.228  0.9051  48.152  0.9407 48.152  0.9407 0.000000       0.000000  
1 1 1 18 0  8  o 77.220  0.9282 59.695  1.4331  59.695  1.4331  59.695  1.4331  77.220  0.9282 77.220  0.9282 0.000000       0.000000  
1 1 1 18 0  9  o 77.712  0.9387 60.460  1.4585  60.460  1.4585  60.460  1.4585  77.712  0.9387 77.712  0.9387 0.000000       0.000000  
1 1 1 18 0  10 o 38.678  1.0705 15.009  0.8267  15.009  0.8267  15.009  0.8267  38.678  1.0705 38.678  1.0705 0.000000       0.000000  
1 1 1 18 0  11 o 6.0985  3.4587 0.5047  0.6434  0.5047  0.6434  0.5047  0.6434  6.0985  3.4587 6.0985  3.4587 0.000000       0.000000  
1 1 1 18 0  12 o 52.287  0.9523 27.391  0.9951  27.391  0.9951  27.391  0.9951  52.287  0.9523 52.287  0.9523 0.000000       0.000000  
1 1 1 18 0  13 o 5.7482  3.3859 0.4009  0.6498  0.4009  0.6498  0.4009  0.6498  5.7482  3.3859 5.7482  3.3859 0.000000       0.000000  
1 1 1 18 0  14 o 4.0038  2.7396 -0.3367 0.6572  -0.3367 0.6572  -0.3367 0.6572  4.0038  2.7396 4.0038  2.7396 0.000000       0.000000  
1 1 1 18 0  15 o 41.070  1.0784 16.925  0.8845  16.925  0.8845  16.925  0.8845  41.070  1.0784 41.070  1.0784 0.000000       0.000000  
1 1 1 18 0  16 o 16.359  2.1324 2.7389  0.6967  2.7389  0.6967  2.7389  0.6967  16.359  2.1324 16.359  2.1324 0.000000       0.000000  
1 1 1 18 0  17 o 4.9778  3.1628 0.1233  0.6677  0.1233  0.6677  0.1233  0.6677  4.9778  3.1628 4.9778  3.1628 0.000000       0.000000  
1 1 1 18 0  18 o 17.324  2.0655 3.1497  0.6986  3.1497  0.6986  3.1497  0.6986  17.324  2.0655 17.324  2.0655 0.000000       0.000000  
1 1 1 18 0  19 o 5.9547  3.4607 0.4644  0.6645  0.4644  0.6645  0.4644  0.6645  5.9547  3.4607 5.9547  3.4607 0.000000       0.000000  
1 1 1 18 0  20 o 4.6134  3.0394 -0.0573 0.6880  -0.0573 0.6880  -0.0573 0.6880  4.6134  3.0394 4.6134  3.0394 0.000000       0.000000  
1 1 1 18 0  21 o 25.633  1.7197 6.7093  0.8736  6.7093  0.8736  6.7093  0.8736  25.633  1.7197 25.633  1.7197 0.000000       0.000000  
1 1 1 18 0  22 o 6.0870  3.7235 0.3995  0.8451  0.3995  0.8451  0.3995  0.8451  6.0870  3.7235 6.0870  3.7235 0.000000       0.000000  
1 1 1 18 0  23 o 30.805  1.2389 9.5926  0.7606  9.5926  0.7606  9.5926  0.7606  30.805  1.2389 30.805  1.2389 0.000000       0.000000  
1 1 1 18 0  24 f 30.798  1.2516 9.5959  0.7682  9.5959  0.7682  9.5959  0.7682  30.798  1.2516 30.798  1.2516 0.000000       0.000000  
1 1 1 18 0  25 o 13.438  2.7976 2.0743  0.6630  2.0743  0.6630  2.0743  0.6630  13.438  2.7976 13.438  2.7976 0.000000       0.000000  
1 1 1 18 0  26 o 30.612  1.2936 9.5061  0.7890  9.5061  0.7890  9.5061  0.7890  30.612  1.2936 30.612  1.2936 0.000000       0.000000  
1 1 1 18 0  27 o 9.4017  3.6856 1.2927  0.6606  1.2927  0.6606  1.2927  0.6606  9.4017  3.6856 9.4017  3.6856 0.000000       0.000000  
1 1 1 18 0  28 o 20.285  1.8221 4.3177  0.7279  4.3177  0.7279  4.3177  0.7279  20.285  1.8221 20.285  1.8221 0.000000       0.000000  
1 1 1 18 0  29 o 7.3865  3.7286 0.9102  0.6752  0.9102  0.6752  0.9102  0.6752  7.3865  3.7286 7.3865  3.7286 0.000000       0.000000  
1 1 1 18 0  30 o 3.7878  2.6307 -0.3655 0.6523  -0.3655 0.6523  -0.3655 0.6523  3.7878  2.6307 3.7878  2.6307 0.000000       0.000000  
1 1 1 18 0  31 o 23.086  1.6698 5.5870  0.7629  5.5870  0.7629  5.5870  0.7629  23.086  1.6698 23.086  1.6698 0.000000       0.000000  
1 1 1 18 0  32 o 9.4693  3.8509 1.4113  0.7123  1.4113  0.7123  1.4113  0.7123  9.4693  3.8509 9.4693  3.8509 0.000000       0.000000  
1 1 1 18 0  33 o 4.3665  2.9490 -0.0836 0.7245  -0.0836 0.7245  -0.0836 0.7245  4.3665  2.9490 4.3665  2.9490 0.000000       0.000000  
1 1 1 18 0  34 o 6.1740  3.9310 0.6217  1.0362  0.6217  1.0362  0.6217  1.0362  6.1740  3.9310 6.1740  3.9310 0.000000       0.000000  
1 1 1 18 1  0  o 64.817  0.8802 42.055  1.1406  42.055  1.1406  42.055  1.1406  64.817  0.8802 64.817  0.8802 0.000000       0.000000  
1 1 1 18 1  1  o 38.819  0.7655 14.953  0.5851  14.354  0.7564  15.845  0.9231  37.863  0.9988 39.774  1.1604 -1.910976      1.531088  
1 1 1 18 1  2  o 97.235  0.7606 94.887  1.4679  92.922  2.2047  96.452  1.9674  96.320  1.1445 98.150  1.0022 -1.830803      1.521275  
1 1 1 18 1  3  f 52.823  0.6981 27.823  0.7268  28.596  1.1356  27.286  0.9458  53.438  1.0626 52.209  0.9058 1.228905       1.396251  
1 1 1 18 1  4  o 64.133  0.7344 41.130  0.9411  42.472  1.3685  39.925  1.2961  65.124  1.0507 63.143  1.0264 1.980701       1.468796  
1 1 1 18 1  5  o 28.603  0.9995 8.2035  0.5715  8.2211  0.8198  8.1868  0.7972  28.632  1.4317 28.574  1.3950 0.5776024E-01  1.998914  
1 1 1 18 1  6  o 51.126  0.7581 26.177  0.7750  26.492  1.1070  25.875  1.0854  51.427  1.0763 50.825  1.0678 0.6020699      1.516107  
1 1 1 18 1  7  o 28.646  1.0083 8.2586  0.5748  7.3190  0.8131  9.1971  0.8127  27.007  1.5054 30.285  1.3417 -3.278053      2.016544  
1 1 1 18 1  8  o 49.078  0.7807 24.116  0.7660  24.654  1.1028  23.615  1.0647  49.605  1.1116 48.550  1.0965 1.054806       1.561419  
1 1 1 18 1  9  o 71.946  0.7602 51.822  1.0932  52.881  1.5782  50.844  1.5158  72.651  1.0861 71.241  1.0638 1.410393       1.520349  
1 1 1 18 1  10 o 88.959  0.7555 79.083  1.3264  80.541  2.0579  78.047  1.7349  89.645  1.1478 88.273  0.9827 1.372559       1.511021  
1 1 1 18 1  11 o 64.504  0.7133 41.883  0.9117  40.091  1.3697  43.308  1.2216  63.250  1.0827 65.758  0.9289 -2.507046      1.426591  
1 1 1 18 1  12 o 47.326  0.6921 22.441  0.6550  22.693  0.9237  22.187  0.9290  47.593  0.9704 47.058  0.9871 0.5353470      1.384255  
1 1 1 18 1  13 o 45.610  0.7093 20.845  0.6469  21.197  0.9173  20.497  0.9125  45.993  0.9972 45.227  1.0088 0.7659035      1.418507  
1 1 1 18 1  14 o 17.990  1.3648 3.2635  0.4900  2.9937  0.6883  3.5406  0.6976  17.231  1.9974 18.749  1.8603 -1.518057      2.729508  
1 1 1 18 1  15 o 31.821  0.8700 10.162  0.5534  10.630  0.7869  9.7044  0.7783  32.548  1.2088 31.095  1.2515 1.453743       1.739998  
1 1 1 18 1  16 o 38.387  0.7954 14.787  0.6105  15.221  0.8681  14.361  0.8588  38.946  1.1145 37.828  1.1351 1.118076       1.590797  
1 1 1 18 1  17 o 31.066  0.9156 9.6851  0.5671  8.6780  0.7851  10.784  0.8202  29.374  1.3363 32.757  1.2519 -3.382923      1.831146  
1 1 1 18 1  18 o 36.445  0.8256 13.348  0.6018  13.322  0.8478  13.375  0.8543  36.409  1.1642 36.480  1.1710 -0.7111740E-01 1.651236  
1 1 1 18 1  19 o 19.612  1.2998 3.9020  0.5087  4.2281  0.7246  3.5851  0.7144  20.430  1.7734 18.795  1.9007 1.635366       2.599502  
1 1 1 18 1  20 o 8.8941  2.0378 0.7845  0.4644  1.2277  0.5837  0.0198  0.7667  10.698  2.7208 7.0905  3.0345 3.607200       4.075668  
1 1 1 18 1  21 o 22.005  1.3605 4.8052  0.5697  4.5269  0.6963  5.3690  0.9910  21.124  1.6481 22.886  2.1650 -1.762627      2.720939  
1 1 1 18 1  22 o 25.974  1.3440 7.0741  0.6740  7.6653  0.8718  6.1959  1.0626  27.449  1.5880 24.498  2.1687 2.950928       2.687948  
1 1 1 18 1  23 o 24.098  1.1903 5.9390  0.5735  6.0283  0.8074  5.8481  0.8149  24.287  1.6621 23.908  1.7042 0.3788109      2.380539  
1 1 1 18 1  24 o 27.830  0.9459 7.8685  0.5263  7.9758  0.7368  7.7569  0.7519  28.031  1.3143 27.629  1.3607 0.4020081      1.891829  
1 1 1 18 1  25 o 9.3364  2.0868 0.9222  0.4581  1.3070  0.6426  0.5248  0.6531  10.810  2.9083 7.8622  2.9936 2.948224       4.173657  
1 1 1 18 1  26 o 10.302  2.1427 1.1976  0.4717  1.0999  0.6608  1.2990  0.6735  9.9062  3.0429 10.697  3.0174 -0.7911806     4.285315  
1 1 1 18 1  27 o 12.630  1.9040 1.7971  0.4777  1.3218  0.6643  2.3062  0.6876  10.644  2.9949 14.617  2.3520 -3.972680      3.808075  
1 1 1 18 1  28 o 18.526  1.3654 3.6323  0.5058  3.5262  0.7088  3.7424  0.7220  18.245  1.9426 18.808  1.9193 -0.5635300     2.730826  
1 1 1 18 1  29 o 14.321  1.7792 2.3285  0.4932  2.7054  0.6967  1.9499  0.6983  15.757  2.2108 12.886  2.7883 2.870663       3.558449  
1 1 1 18 1  30 o 9.3777  2.2040 1.0561  0.4833  1.0447  0.6876  1.0672  0.6795  9.3355  3.1262 9.4200  3.1077 -0.8444977E-01 4.408096  
1 1 1 18 1  31 o 14.243  1.8358 2.3893  0.5088  2.0864  0.7205  2.6905  0.7187  13.061  2.8378 15.425  2.3296 -2.364017      3.671572  
1 1 1 18 1  32 o 12.126  2.0623 1.8459  0.5053  2.3928  0.7259  1.3318  0.7038  14.123  2.6673 10.130  3.1462 3.992481       4.124639  
1 1 1 18 1  33 o 12.841  2.1694 2.4758  0.6555  3.4992  0.8396  0.8774  1.0492  17.198  2.4409 8.4845  3.5872 8.713298       4.338895  
1 1 1 18 1  34 o 6.4941  2.0926 0.0666  0.6033  0.0440  0.8397  0.0907  0.8673  6.4223  2.9288 6.5658  2.9895 -0.1434727     4.185123  
1 1 1 18 2  0  o 32.454  1.6058 10.626  1.0369  10.626  1.0369  10.626  1.0369  32.454  1.6058 32.454  1.6058 0.000000       0.000000  
1 1 1 18 2  1  o 44.929  0.8792 19.905  0.7678  18.945  0.9666  21.546  1.2638  43.494  1.1112 46.365  1.3629 -2.871105      1.758467  
1 1 1 18 2  2  o 29.856  1.1955 8.9330  0.7127  8.2338  0.9896  9.6863  1.0271  28.641  1.7276 31.070  1.6529 -2.428690      2.390960  
1 1 1 18 2  3  o 33.987  0.8861 11.557  0.6018  12.094  0.8709  11.066  0.8327  34.741  1.2534 33.233  1.2528 1.508720       1.772127  
1 1 1 18 2  4  o 26.638  0.9708 7.0055  0.5104  6.4912  0.6608  7.7657  0.8034  25.449  1.2983 27.828  1.4436 -2.378962      1.941518  
1 1 1 18 2  5  o 23.908  1.0555 5.7949  0.4962  6.1206  0.6561  5.3598  0.7584  24.709  1.3277 23.107  1.6411 1.601988       2.110986  
1 1 1 18 2  6  o 10.955  2.0756 1.2605  0.4607  1.2975  0.6023  1.2084  0.7150  11.110  2.7272 10.801  3.1295 0.3092833      4.151127  
1 1 1 18 2  7  o 20.597  1.2077 4.2140  0.4917  3.9711  0.6408  4.5620  0.7669  19.888  1.6109 21.306  1.7996 -1.418146      2.415334  
1 1 1 18 2  8  o 42.639  0.7573 18.279  0.6376  18.651  0.8425  17.781  0.9757  43.154  0.9761 42.124  1.1581 1.030529       1.514573  
1 1 1 18 2  9  o 26.883  1.0098 7.1753  0.5355  6.8211  0.6949  7.6933  0.8404  26.080  1.3322 27.685  1.5177 -1.605394      2.019505  
1 1 1 18 2  10 o 26.188  1.0421 6.9601  0.5373  7.4106  0.7149  6.3752  0.8147  27.182  1.3150 25.193  1.6168 1.989330       2.084102  
1 1 1 18 2  11 o 12.888  2.0733 1.7611  0.5295  2.2828  0.7538  1.2531  0.7438  14.796  2.6427 10.980  3.1952 3.815140       4.146520  
1 1 1 18 2  12 o 17.519  1.5806 3.1045  0.5527  2.8942  0.7844  3.3119  0.7790  16.923  2.3175 18.116  2.1501 -1.193060      3.161292  
1 1 1 18 2  13 o 51.247  0.8025 26.333  0.8225  26.254  1.1716  26.410  1.1549  51.170  1.1448 51.324  1.1251 -0.1541557     1.605084  
1 1 1 18 2  14 o 12.464  2.1433 1.6375  0.5246  1.6955  0.8094  1.5955  0.6888  12.642  3.1974 12.287  2.8551 0.3553276      4.286592  
1 1 1 18 2  15 o 37.551  0.7938 14.142  0.5960  14.519  0.8481  13.774  0.8379  38.046  1.1145 37.056  1.1306 0.9904671      1.587544  
1 1 1 18 2  16 o 9.4270  2.1808 0.8821  0.4734  0.8327  0.6606  0.9342  0.6789  9.2178  3.0642 9.6363  3.1040 -0.4185038     4.361655  
1 1 1 18 2  17 o 18.819  1.3075 3.5933  0.4894  4.0335  0.6929  3.1553  0.6912  19.986  1.7335 17.653  1.9578 2.332750       2.614967  
1 1 1 18 2  18 o 28.119  0.9725 7.9671  0.5465  8.2682  0.7704  7.6621  0.7755  28.659  1.3442 27.580  1.4058 1.078913       1.945030  
1 1 1 18 2  19 o 22.176  1.1850 4.9983  0.4988  5.0498  0.6171  4.9013  0.8471  22.383  1.3785 21.969  1.9279 0.4140797      2.370022  
1 1 1 18 2  20 f 17.976  1.6169 3.2172  0.5480  3.0453  0.6638  3.5850  0.9710  17.305  1.9178 18.646  2.6037 -1.341034      3.233826  
1 1 1 18 2  21 o 18.816  1.7089 3.9831  0.5583  4.5244  0.6879  2.9385  0.9557  21.118  1.6287 16.514  3.0047 4.604399       3.417722  
1 1 1 18 2  22 o 28.467  0.9834 8.1443  0.5439  7.9274  0.6876  8.5069  0.8891  28.008  1.2276 28.927  1.5368 -0.9196777     1.966884  
1 1 1 18 2  23 o 39.246  0.9847 15.506  0.7223  15.265  0.8747  16.024  1.2809  38.874  1.1250 39.618  1.6166 -0.7441940     1.969483  
1 1 1 18 2  24 o 26.797  0.9807 7.2864  0.5250  6.8879  0.7238  7.7290  0.7628  26.025  1.3906 27.570  1.3833 -1.545439      1.961482  
1 1 1 18 2  25 o 18.993  1.2824 3.7107  0.4864  3.4939  0.6677  3.9559  0.7101  18.403  1.8140 19.582  1.8131 -1.179256      2.564702  
1 1 1 18 2  26 o 8.0715  2.1192 0.5911  0.4664  0.8213  0.6497  0.3465  0.6698  8.8245  3.0375 7.3184  2.9561 1.506098       4.238489  
1 1 1 18 2  27 o 8.6112  2.0478 0.6666  0.4757  -0.0126 0.6583  1.4091  0.6883  6.2659  2.7474 10.956  3.0375 -4.690430      4.095638  
1 1 1 18 2  28 o 11.953  2.0352 1.6736  0.4879  2.0897  0.6944  1.2679  0.6857  13.552  2.6566 10.353  3.0839 3.199225       4.070341  
1 1 1 18 2  29 o 7.2775  2.0989 0.3895  0.4849  0.5536  0.6955  0.2342  0.6765  7.7408  3.0535 6.8142  2.8807 0.9266210      4.197888  
1 1 1 18 2  30 o 12.052  2.0605 1.7516  0.4928  1.9235  0.6919  1.5746  0.7020  12.749  2.7900 11.355  3.0329 1.394163       4.121022  
1 1 1 18 2  31 o 16.274  1.5980 2.9827  0.5182  3.2600  0.7357  2.7096  0.7302  17.112  2.1496 15.436  2.3650 1.675876       3.195949  
1 1 1 18 2  32 o 6.9166  2.0308 0.0821  0.5675  0.8924  0.6941  -1.5521 0.9856  8.5523  3.1196 5.2809  2.6008 3.271389       4.061527  
1 1 1 18 2  33 o 6.4095  2.0037 -0.0969 0.5282  -0.6965 0.6991  0.7007  0.8062  4.9590  2.3878 7.8601  3.2182 -2.901130      4.007325  
1 1 1 18 2  34 o 14.229  1.9368 2.5978  0.5315  2.5983  0.7514  2.5972  0.7519  14.233  2.7375 14.226  2.7406 0.6691933E-02  3.873646  
1 1 1 18 3  0  o 11.752  3.4059 1.6946  0.6939  1.6946  0.6939  1.6946  0.6939  11.752  3.4059 11.752  3.4059 0.000000       0.000000  
1 1 1 18 3  1  o 61.698  0.7300 38.109  0.8999  37.896  1.2433  38.342  1.3041  61.520  1.0105 61.877  1.0537 -0.3577805     1.459944  
1 1 1 18 3  2  o 6.6377  2.0146 -0.0567 0.4837  0.0966  0.6731  -0.2204 0.6955  6.9552  2.9033 6.3202  2.7939 0.6350126      4.029225  
1 1 1 18 3  3  o 69.984  0.6866 48.871  0.9437  48.167  1.2197  49.922  1.4897  69.366  0.8792 70.602  1.0550 -1.235847      1.373283  
1 1 1 18 3  4  o 54.052  0.6289 29.249  0.6798  29.395  0.9618  29.103  0.9611  54.187  0.8874 53.917  0.8912 0.2704544      1.257726  
1 1 1 18 3  5  o 32.455  0.7775 10.563  0.5041  11.061  0.7091  10.055  0.7168  33.230  1.0670 31.680  1.1313 1.550383       1.555082  
1 1 1 18 3  6  o 16.324  1.3480 2.6846  0.4392  2.8339  0.6151  2.5293  0.6275  16.791  1.8315 15.857  1.9785 0.9345093      2.696094  
1 1 1 18 3  7  o 64.168  0.6367 41.223  0.8171  41.762  1.1616  40.695  1.1494  64.583  0.8993 63.752  0.9015 0.8307724      1.273380  
1 1 1 18 3  8  o 44.203  0.6861 19.541  0.6061  18.740  0.8392  20.414  0.8763  43.257  0.9700 45.148  0.9704 -1.891254      1.372105  
1 1 1 18 3  9  o 54.699  0.6513 29.959  0.7125  29.727  1.0008  30.197  1.0145  54.485  0.9185 54.913  0.9238 -0.4284134     1.302641  
1 1 1 18 3  10 o 70.475  0.6562 49.737  0.9248  49.476  1.2972  50.008  1.3189  70.287  0.9228 70.663  0.9333 -0.3758087     1.312432  
1 1 1 18 3  11 o 31.153  0.8546 9.7372  0.5322  9.9424  0.7449  9.5233  0.7605  31.490  1.1827 30.816  1.2340 0.6745167      1.709291  
1 1 1 18 3  12 o 53.964  0.7227 29.198  0.7759  29.036  1.1564  29.329  1.0465  53.823  1.0742 54.106  0.9671 -0.2827377     1.445413  
1 1 1 18 3  13 o 40.957  0.8569 16.819  0.7008  16.723  0.9629  16.928  1.0220  40.835  1.1790 41.078  1.2439 -0.2429237     1.713864  
1 1 1 18 3  14 o 43.414  0.8719 18.872  0.7563  19.790  1.1000  18.049  1.0416  44.412  1.2384 42.415  1.2279 1.997215       1.743896  
1 1 1 18 3  15 o 23.134  1.3099 5.4159  0.6017  4.6408  0.8455  6.2114  0.8565  21.438  1.9719 24.830  1.7248 -3.391975      2.619771  
1 1 1 18 3  16 o 16.117  1.7503 2.6422  0.5639  2.7701  0.8097  2.5218  0.7857  16.498  2.4540 15.736  2.4964 0.7614975      3.500597  
1 1 1 18 3  17 o 35.253  0.9256 12.545  0.6434  12.210  0.9895  12.791  0.8469  34.825  1.4206 35.680  1.1868 -0.8557129     1.851119  
1 1 1 18 3  18 o 29.846  0.9471 9.1867  0.5373  9.7472  0.6754  8.2205  0.8867  31.151  1.0840 28.541  1.5534 2.609921       1.894202  
1 1 1 18 3  19 o 21.690  1.3806 4.7423  0.5294  4.6987  0.6173  4.8639  1.0297  21.583  1.4300 21.797  2.3620 -0.2143192     2.761209  
1 1 1 18 3  20 o 12.908  2.0773 1.9936  0.5334  2.5228  0.6563  0.9634  0.9156  15.724  2.0868 10.091  3.5926 5.632465       4.154674  
1 1 1 18 3  21 o 28.007  0.9846 7.8213  0.5338  7.5148  0.6691  8.3579  0.8852  27.297  1.2256 28.717  1.5413 -1.419945      1.969187  
1 1 1 18 3  22 o 8.5615  2.1705 0.5812  0.4800  0.2385  0.6151  1.1151  0.7677  6.9151  2.8178 10.208  3.3021 -3.292648      4.340984  
1 1 1 18 3  23 o 8.8804  2.3397 0.6956  0.5329  0.6321  0.6541  0.8209  0.9191  8.2786  3.0276 9.4822  3.5679 -1.203581      4.679345  
1 1 1 18 3  24 o 11.957  2.1993 1.3238  0.5128  0.8274  0.6073  2.5580  0.9575  8.8704  2.9379 15.044  3.2735 -6.173790      4.398554  
1 1 1 18 3  25 o 30.911  0.9035 9.6953  0.5581  9.4402  0.7706  9.9768  0.8094  30.489  1.2637 31.333  1.2917 -0.8439026     1.807036  
1 1 1 18 3  26 o 10.861  2.0792 1.3493  0.4710  1.6384  0.6549  1.0395  0.6779  12.066  2.7707 9.6554  3.1010 2.411011       4.158492  
1 1 1 18 3  27 o 7.5187  2.0934 0.4671  0.4652  0.3686  0.6580  0.5655  0.6577  7.2220  2.9246 7.8153  2.9958 -0.5933466     4.186715  
1 1 1 18 3  28 o 14.189  1.7901 2.2465  0.4948  2.4905  0.7022  2.0059  0.6972  15.154  2.3171 13.225  2.7293 1.928795       3.580188  
1 1 1 18 3  29 o 16.275  1.5361 2.8799  0.4993  2.6947  0.6890  3.0847  0.7247  15.713  2.1926 16.837  2.1520 -1.124598      3.072224  
1 1 1 18 3  30 o 10.043  1.8974 1.0345  0.4889  -0.0538 0.6701  2.2739  0.7151  6.0990  2.7139 13.986  2.6524 -7.887417      3.794854  
1 1 1 18 3  31 o 16.101  2.0381 3.1606  0.5875  3.1833  0.7104  3.1116  1.0449  16.931  2.0980 15.272  3.4949 1.658466       4.076283  
1 1 1 18 3  32 o 18.036  1.7774 3.4188  0.6049  2.7167  0.7233  5.0527  1.1033  15.420  2.3452 20.651  2.6714 -5.230098      3.554757  
1 1 1 18 3  33 o 6.7032  2.0423 0.2957  0.5001  0.4217  0.6925  0.1584  0.7230  6.9657  2.9281 6.4407  2.8477 0.5250483      4.084509  
1 1 1 18 3  34 o 6.2068  1.9693 0.1180  0.5082  0.0565  0.7070  0.1838  0.7311  6.0499  2.7359 6.3638  2.8332 -0.3138924     3.938546  
1 1 1 18 4  0  o 32.972  1.0436 10.912  0.6867  10.912  0.6867  10.912  0.6867  32.972  1.0436 32.972  1.0436 0.000000       0.000000  
1 1 1 18 4  1  o 28.316  0.8139 7.9994  0.4581  6.8347  0.6277  9.3262  0.6700  26.118  1.2017 30.514  1.0979 -4.396254      1.627721  
1 1 1 18 4  2  o 35.672  0.7687 12.617  0.5427  13.611  0.8419  11.909  0.7099  36.860  1.1420 34.485  1.0292 2.375076       1.537358  
1 1 1 18 4  3  o 28.529  0.9616 8.1133  0.5471  7.3834  0.7432  8.9763  0.8081  27.136  1.3694 29.922  1.3504 -2.785416      1.923280  
1 1 1 18 4  4  o 37.736  0.8276 14.261  0.6241  14.095  0.8627  14.443  0.9038  37.507  1.1501 37.965  1.1903 -0.4573975     1.655189  
1 1 1 18 4  5  o 33.910  0.7468 11.524  0.5062  11.715  0.7070  11.323  0.7250  34.200  1.0336 33.620  1.0782 0.5795670      1.493637  
1 1 1 18 4  6  o 41.041  0.6792 16.866  0.5574  16.771  0.7807  16.964  0.7961  40.924  0.9538 41.157  0.9672 -0.2330551     1.358412  
1 1 1 18 4  7  o 34.169  0.7579 11.695  0.5178  11.643  0.7238  11.749  0.7410  34.092  1.0616 34.246  1.0820 -0.1540756     1.515766  
1 1 1 18 4  8  o 34.064  0.7722 11.628  0.5256  11.678  0.7292  11.574  0.7583  34.141  1.0680 33.987  1.1155 0.1543045      1.544341  
1 1 1 18 4  9  o 47.359  0.6817 22.471  0.6454  23.127  0.9110  21.810  0.9145  48.055  0.9479 46.663  0.9799 1.391472       1.363346  
1 1 1 18 4  10 o 58.162  0.6528 33.864  0.7587  33.529  1.0486  34.232  1.0989  57.862  0.9062 58.461  0.9399 -0.5998917     1.305573  
1 1 1 18 4  11 o 29.371  0.9726 8.7763  0.5581  9.2881  0.7286  8.0498  0.8680  30.434  1.1970 28.307  1.5333 2.126484       1.945153  
1 1 1 18 4  12 o 55.449  0.6711 30.805  0.7442  31.048  1.0484  30.559  1.0565  55.670  0.9416 55.228  0.9565 0.4420319      1.342179  
1 1 1 18 4  13 o 12.492  1.9507 1.6477  0.4747  1.7699  0.6694  1.5241  0.6734  12.976  2.6707 12.009  2.8441 0.9674406      3.901451  
1 1 1 18 4  14 o 62.483  0.6661 39.115  0.8323  38.884  1.1658  39.355  1.1885  62.296  0.9357 62.670  0.9482 -0.3742561     1.332204  
1 1 1 18 4  15 o 34.277  0.8294 11.772  0.5680  11.283  0.7838  12.312  0.8244  33.530  1.1688 35.024  1.1769 -1.493862      1.658708  
1 1 1 18 4  16 o 52.074  0.7579 27.147  0.7784  26.828  1.0168  27.600  1.2100  51.719  0.9830 52.429  1.1540 -0.7096825     1.515888  
1 1 1 18 4  17 o 37.409  0.9565 14.013  0.7138  15.360  1.0513  12.861  0.9723  39.069  1.3454 35.748  1.3600 3.320961       1.913025  
1 1 1 18 4  18 o 30.202  1.2044 9.1141  0.7205  8.4742  0.9436  10.009  1.1158  28.960  1.6291 31.443  1.7743 -2.483171      2.408802  
1 1 1 18 4  19 o 11.573  2.3363 1.3415  0.5338  1.1604  0.6393  1.7585  0.9701  10.426  2.9394 12.719  3.6322 -2.292376      4.672596  
1 1 1 18 4  20 o 13.862  1.9170 2.1858  0.4993  2.6868  0.6431  1.4260  0.7921  16.238  1.9804 11.485  3.2829 4.752853       3.833992  
1 1 1 18 4  21 o 11.120  1.8733 1.4724  0.4592  2.1109  0.5775  0.3739  0.7575  14.355  2.0115 7.8856  3.1608 6.469290       3.746581  
1 1 1 18 4  22 o 18.142  1.3781 3.2767  0.4832  2.9895  0.5995  3.8090  0.8161  17.093  1.7538 19.192  2.1263 -2.099178      2.756200  
1 1 1 18 4  23 o 14.787  1.8609 2.5078  0.5106  3.2125  0.6792  1.5921  0.7743  17.658  1.9234 11.916  3.1862 5.741646       3.721704  
1 1 1 18 4  24 o 7.9558  2.2517 0.4391  0.5390  0.6131  0.6605  0.0926  0.9323  8.1921  3.0360 7.7196  3.3260 0.4724927      4.503313  
1 1 1 18 4  25 o 11.027  2.1574 1.3815  0.4860  1.4403  0.6175  1.2857  0.7877  11.371  2.7430 10.683  3.3307 0.6881161      4.314854  
1 1 1 18 4  26 o 13.051  1.9132 1.9081  0.4831  1.7959  0.6769  2.0246  0.6897  12.623  2.7573 13.479  2.6530 -0.8565025     3.826387  
1 1 1 18 4  27 o 12.127  1.9262 1.7024  0.4834  2.4600  0.6845  0.9485  0.6828  15.099  2.2665 9.1554  3.1151 5.943900       3.852428  
1 1 1 18 4  28 o 27.360  1.0066 7.7249  0.5507  7.6277  0.7683  7.8276  0.7897  27.190  1.4129 27.531  1.4342 -0.3411980     2.013237  
1 1 1 18 4  29 o 6.8426  2.0789 0.1031  0.5062  -0.1645 0.6479  0.5223  0.8111  5.7905  2.6188 7.8947  3.2294 -2.104153      4.157792  
1 1 1 18 4  30 o 6.8054  2.1079 0.1182  0.5434  0.3705  0.6451  -0.4978 1.0080  7.0311  2.8788 6.5797  3.0798 0.4513631      4.215761  
1 1 1 18 4  31 o 10.488  1.8659 1.3553  0.5235  2.4496  0.6937  -0.0919 0.7978  14.634  2.3703 6.3427  2.8824 8.291418       3.731798  
1 1 1 18 4  32 o 12.137  2.0948 1.8742  0.5045  1.8627  0.7016  1.8865  0.7259  12.134  2.9219 12.139  3.0026 -0.5094528E-02 4.189614  
1 1 1 18 4  33 o 11.931  2.1561 1.8331  0.5638  3.0486  0.8606  0.9194  0.7462  15.459  2.8907 8.4034  3.1998 7.055846       4.312182  
1 1 1 18 5  0  o 51.070  0.8714 26.119  0.8895  26.119  0.8895  26.119  0.8895  51.070  0.8714 51.070  0.8714 0.000000       0.000000  
1 1 1 18 5  1  o 34.933  0.7019 12.221  0.4904  12.151  0.6921  12.290  0.6951  34.834  0.9934 35.032  0.9920 -0.1985130     1.403891  
1 1 1 18 5  2  o 14.571  1.4106 2.1331  0.4088  1.8402  0.5658  2.4529  0.5912  13.522  2.0923 15.621  1.8924 -2.098466      2.821151  
1 1 1 18 5  3  o 26.500  0.8530 7.0335  0.4519  6.7956  0.6312  7.2838  0.6473  26.040  1.2120 26.959  1.2005 -0.9196358     1.705919  
1 1 1 18 5  4  o 45.522  0.7518 20.684  0.6828  19.756  0.9270  21.786  1.0096  44.410  1.0437 46.634  1.0825 -2.223164      1.503668  
1 1 1 18 5  5  o 48.057  0.7482 23.079  0.7177  22.313  0.9787  23.970  1.0556  47.198  1.0368 48.915  1.0790 -1.717388      1.496414  
1 1 1 18 5  6  o 63.663  0.6773 40.346  0.8453  39.409  1.0861  41.784  1.3460  62.740  0.8656 64.586  1.0420 -1.845715      1.354620  
1 1 1 18 5  7  f 18.206  1.2043 3.3311  0.4382  3.3579  0.6102  3.3024  0.6298  18.284  1.6686 18.129  1.7370 0.1550789      2.408571  
1 1 1 18 5  8  o 46.732  0.6644 21.862  0.6206  21.624  0.8617  22.118  0.8947  46.469  0.9272 46.995  0.9519 -0.5258026     1.328817  
1 1 1 18 5  9  o 37.997  0.7276 14.451  0.5526  14.058  0.7660  14.876  0.7980  37.460  1.0225 38.533  1.0354 -1.073185      1.455179  
1 1 1 18 5  10 o 27.932  0.8938 7.8547  0.4975  8.3751  0.6910  7.2947  0.7168  28.901  1.1954 26.964  1.3292 1.937164       1.787689  
1 1 1 18 5  11 o 72.000  0.6537 51.934  0.9412  52.593  1.3289  51.270  1.3332  72.460  0.9170 71.541  0.9318 0.9191589      1.307327  
1 1 1 18 5  12 f 76.153  0.6646 58.035  1.0112  56.830  1.3924  59.380  1.4709  75.319  0.9243 76.987  0.9553 -1.667267      1.329262  
1 1 1 18 5  13 o 30.503  0.8628 9.3494  0.5255  9.7792  0.7343  8.8984  0.7522  31.226  1.1758 29.780  1.2630 1.446169       1.725589  
1 1 1 18 5  14 o 37.376  0.7753 14.012  0.5793  14.085  0.8099  13.935  0.8290  37.478  1.0806 37.274  1.1121 0.2037888      1.550586  
1 1 1 18 5  15 o 22.262  1.1471 4.9972  0.4770  5.0053  0.5796  4.9804  0.8399  22.319  1.2984 22.205  1.8914 0.1146507      2.294147  
1 1 1 18 5  16 o 64.728  0.6980 42.074  0.8593  42.177  1.0630  41.879  1.4599  64.874  0.8193 64.581  1.1303 0.2928162      1.395959  
1 1 1 18 5  17 f 40.477  0.9089 16.832  0.6402  17.212  0.7457  15.765  1.2486  41.427  0.9000 39.527  1.5795 1.900059       1.817867  
1 1 1 18 5  18 o 49.285  0.9195 24.555  0.8856  24.932  1.1423  23.986  1.4021  49.798  1.1470 48.771  1.4374 1.027439       1.838930  
1 1 1 18 5  19 o 39.968  1.0637 15.914  0.8237  17.020  1.3633  15.279  1.0337  41.002  1.6625 38.935  1.3275 2.067902       2.127450  
1 1 1 18 5  20 o 14.058  1.9085 2.1308  0.5154  2.3523  0.6796  1.8311  0.7907  15.143  2.2439 12.972  3.0879 2.171241       3.817087  
1 1 1 18 5  21 o 24.685  1.0761 6.2882  0.5038  6.5333  0.6279  5.8451  0.8440  25.435  1.2343 23.936  1.7631 1.498688       2.152196  
1 1 1 18 5  22 o 12.497  1.9840 1.6716  0.4673  1.5606  0.5794  1.8781  0.7905  12.002  2.4965 12.991  3.0843 -0.9893942     3.968041  
1 1 1 18 5  23 o 7.9772  2.0756 0.5505  0.4646  0.8770  0.5843  -0.0112 0.7664  9.0596  2.8757 6.8949  2.9937 2.164724       4.151114  
1 1 1 18 5  24 o 20.766  1.4913 4.3814  0.5889  4.1497  0.7203  4.8482  1.0225  20.072  1.7942 21.459  2.3825 -1.386793      2.982539  
1 1 1 18 5  25 o 22.805  1.3813 5.5360  0.5647  5.7246  0.6728  5.0862  1.0392  23.682  1.4204 21.929  2.3696 1.753223       2.762670  
1 1 1 18 5  26 o 7.0220  2.0419 -0.0092 0.4794  -0.4937 0.6037  0.8184  0.7889  5.0829  2.3799 8.9612  3.3186 -3.878341      4.083753  
1 1 1 18 5  27 o 8.8974  1.9474 0.7152  0.4785  1.6662  0.6730  -0.2565 0.6803  11.960  2.8502 5.8350  2.6543 6.124852       3.894775  
1 1 1 18 5  28 o 6.4034  1.9678 -0.0676 0.5050  0.4167  0.6526  -0.7905 0.7973  7.2997  2.9306 5.5072  2.6269 1.792559       3.935582  
1 1 1 18 5  29 o 7.5756  2.2264 0.4318  0.5434  0.5869  0.6433  0.0459  1.0150  7.7028  2.9599 7.4483  3.3266 0.2545228      4.452803  
1 1 1 18 5  30 o 7.6102  2.1872 0.4651  0.5095  0.2900  0.6480  0.7486  0.8246  6.7934  2.8430 8.4269  3.3247 -1.633491      4.374484  
1 1 1 18 5  31 o 9.6965  2.1965 1.1962  0.4907  0.9163  0.6757  1.5084  0.7136  8.6200  3.0846 10.773  3.1280 -2.152963      4.393075  
1 1 1 18 5  32 o 9.5433  2.2612 1.2172  0.5156  1.4277  0.7206  0.9963  0.7382  10.311  3.1798 8.7761  3.2156 1.534481       4.522302  
1 1 1 18 5  33 o 6.8041  2.0452 0.2754  0.5070  -0.1636 0.7049  0.7459  0.7297  5.7477  2.6461 7.8604  3.1193 -2.112651      4.090396  
1 1 1 18 6  0  o 7.9642  3.4092 0.9088  0.5511  0.9088  0.5511  0.9088  0.5511  7.9642  3.4092 7.9642  3.4092 0.000000       0.000000  
1 1 1 18 6  1  o 28.340  0.7928 8.0478  0.4484  8.7503  0.6407  7.3732  0.6279  29.554  1.0839 27.126  1.1573 2.428415       1.585640  
1 1 1 18 6  2  o 49.320  0.6774 24.306  0.6560  24.088  0.8485  24.630  1.0343  49.051  0.8649 49.588  1.0429 -0.5364456     1.354852  
1 1 1 18 6  3  o 21.796  0.9676 4.7654  0.4215  4.9782  0.5980  4.5550  0.5944  22.281  1.3418 21.311  1.3945 0.9704132      1.935235  
1 1 1 18 6  4  f 34.677  0.7094 12.047  0.4919  12.210  0.6914  11.879  0.7000  34.916  0.9901 34.439  1.0164 0.4775887      1.418898  
1 1 1 18 6  5  f 16.973  1.3363 2.9023  0.4513  2.8428  0.6694  2.9518  0.6111  16.808  1.9912 17.138  1.7828 -0.3296204     2.672678  
1 1 1 18 6  6  o 25.797  1.0362 6.6671  0.5329  6.5473  0.7226  6.8100  0.7891  25.546  1.4143 26.048  1.5148 -0.5014229     2.072385  
1 1 1 18 6  7  o 58.331  0.6789 34.035  0.7789  33.849  1.0123  34.306  1.2195  58.143  0.8705 58.518  1.0420 -0.3747330     1.357758  
1 1 1 18 6  8  o 54.317  0.6354 29.546  0.6901  29.558  0.9647  29.532  0.9877  54.330  0.8878 54.304  0.9094 0.2572250E-01  1.270879  
1 1 1 18 6  9  o 25.201  0.9458 6.3853  0.4755  6.6195  0.6578  6.1288  0.6883  25.689  1.2803 24.712  1.3926 0.9774399      1.891676  
1 1 1 18 6  10 o 57.746  0.6391 33.391  0.7380  34.391  1.0522  32.423  1.0354  58.597  0.8979 56.894  0.9099 1.702621       1.278297  
1 1 1 18 6  11 o 58.923  0.6441 34.774  0.7589  34.637  1.0593  34.919  1.0876  58.805  0.9007 59.041  0.9211 -0.2365646     1.288267  
1 1 1 18 6  12 o 20.081  1.1918 4.1466  0.4655  5.1461  0.6499  3.0942  0.6669  22.637  1.4356 17.525  1.9029 5.111961       2.383661  
1 1 1 18 6  13 o 40.002  0.7290 16.033  0.5825  15.905  0.8032  16.175  0.8461  39.835  1.0082 40.168  1.0531 -0.3326340     1.457912  
1 1 1 18 6  14 o 54.314  0.6971 29.635  0.7094  29.747  0.8644  29.404  1.2413  54.496  0.7931 54.132  1.1465 0.3636551      1.394119  
1 1 1 18 6  15 o 27.693  0.9691 7.7632  0.4991  7.8531  0.6055  7.5728  0.8815  27.974  1.0823 27.412  1.6079 0.5620995      1.938252  
1 1 1 18 6  16 o 54.079  0.8043 29.969  0.7669  30.672  0.8997  28.101  1.4667  55.320  0.8132 52.838  1.3879 2.482563       1.608626  
1 1 1 18 6  17 o 27.969  1.1289 7.4723  0.5765  6.9138  0.6765  8.9529  1.1015  26.211  1.2906 29.727  1.8526 -3.516510      2.257808  
1 1 1 18 6  18 o 12.997  2.1408 1.5770  0.5126  1.1784  0.6049  2.5918  0.9652  10.497  2.8207 15.497  3.2211 -5.000808      4.281519  
1 1 1 18 6  19 o 10.253  2.1491 1.0821  0.4539  1.0025  0.5581  1.2374  0.7799  9.7071  2.7497 10.798  3.3036 -1.090892      4.298158  
1 1 1 18 6  20 o 7.5429  2.1762 0.0832  0.5569  0.7066  0.8006  -0.5011 0.7751  9.0036  3.3412 6.0823  2.7893 2.921266       4.352476  
1 1 1 18 6  21 o 27.051  1.1685 7.4687  0.6311  7.2379  0.9102  7.6824  0.8758  26.630  1.7090 27.472  1.5940 -0.8415947     2.336938  
1 1 1 18 6  22 o 11.079  2.0768 1.3777  0.4595  1.4629  0.5747  1.2266  0.7651  11.590  2.5483 10.567  3.2801 1.022666       4.153648  
1 1 1 18 6  23 o 6.1483  1.9269 -0.1191 0.4581  -0.0334 0.5730  -0.2709 0.7627  5.9511  2.5863 6.3454  2.8571 -0.3942151     3.853833  
1 1 1 18 6  24 o 15.068  1.7898 2.3910  0.5237  2.1489  0.6800  2.7440  0.8210  14.063  2.5079 16.073  2.5541 -2.009732      3.579512  
1 1 1 18 6  25 o 16.275  1.9093 2.9041  0.5686  2.9313  0.6999  2.8512  0.9754  16.729  2.0917 15.820  3.1948 0.9087582      3.818633  
1 1 1 18 6  26 o 14.431  1.8550 2.3381  0.5017  2.4111  0.6340  2.2158  0.8207  15.067  2.1041 13.795  3.0555 1.271203       3.709908  
1 1 1 18 6  27 o 12.707  2.3389 1.8188  0.5619  1.5777  0.6693  2.3942  1.0341  11.608  2.8907 13.806  3.6778 -2.198073      4.677861  
1 1 1 18 6  28 o 11.195  1.9946 1.6896  0.5596  2.4568  0.6725  -0.0367 1.0088  15.025  2.2381 7.3648  3.3021 7.660020       3.989104  
1 1 1 18 6  29 o 6.2840  1.9496 -0.0291 0.4758  -0.2900 0.6412  0.2904  0.7096  5.5241  2.5349 7.0440  2.9627 -1.519979      3.899136  
1 1 1 18 6  30 o 12.758  2.0056 1.9942  0.4999  2.2748  0.6916  1.6870  0.7235  13.931  2.5792 11.586  3.0719 2.344972       4.011147  
1 1 1 18 6  31 o 5.7831  1.8702 -0.1982 0.4880  -0.2197 0.6731  -0.1744 0.7087  5.6725  2.6005 5.8938  2.6886 -0.2213192     3.740446  
1 1 1 18 6  32 o 9.5923  2.1745 1.2021  0.4957  0.7592  0.6848  1.6893  0.7184  7.9382  3.0532 11.246  3.0970 -3.308203      4.348967  
1 1 1 18 6  33 o 5.7222  1.8740 -0.1966 0.5096  -0.2003 0.7114  -0.1927 0.7304  5.6833  2.6323 5.7610  2.6679 -0.7772350E-01 3.747900  
1 1 1 18 7  0  o 40.515  1.1249 16.468  0.9100  16.468  0.9100  16.468  0.9100  40.515  1.1249 40.515  1.1249 0.000000       0.000000  
1 1 1 18 7  1  o 50.952  0.6117 25.972  0.6229  25.498  0.8621  26.490  0.9011  50.466  0.8541 51.438  0.8759 -0.9715843     1.223443  
1 1 1 18 7  2  o 26.136  0.9496 6.6154  0.4857  8.0170  0.7935  5.7756  0.6142  28.271  1.4035 24.002  1.2796 4.268984       1.899217  
1 1 1 18 7  3  o 22.010  0.9639 4.8524  0.4239  4.7116  0.5848  5.0083  0.6155  21.675  1.3490 22.346  1.3771 -0.6705990     1.927783  
1 1 1 18 7  4  o 10.857  1.8496 1.2335  0.3970  1.1092  0.5454  1.3736  0.5791  10.280  2.6395 11.435  2.5917 -1.155089      3.699112  
1 1 1 18 7  5  o 49.809  0.6125 24.847  0.6100  25.352  0.8587  24.332  0.8665  50.321  0.8533 49.296  0.8789 1.024727       1.224955  
1 1 1 18 7  6  o 18.482  1.2283 3.4917  0.4462  2.9153  0.6543  3.9929  0.6102  17.021  1.9221 19.943  1.5298 -2.921734      2.456528  
1 1 1 18 7  7  o 51.378  0.7181 26.454  0.7373  26.671  1.0245  26.221  1.0620  51.599  0.9928 51.158  1.0380 0.4409828      1.436285  
1 1 1 18 7  8  o 13.157  1.6091 1.7666  0.4109  1.4679  0.5605  2.1136  0.6041  11.834  2.4507 14.480  2.0859 -2.645764      3.218236  
1 1 1 18 7  9  o 8.1820  1.9986 0.5789  0.4076  0.3260  0.5576  0.8691  0.5972  7.0885  2.7491 9.2754  2.9017 -2.186895      3.997151  
1 1 1 18 7  10 o 48.099  0.6468 23.168  0.6218  22.963  0.8638  23.388  0.8959  47.880  0.9020 48.318  0.9271 -0.4378891     1.293511  
1 1 1 18 7  11 o 28.229  0.8552 7.9582  0.4817  7.4645  0.6553  8.5389  0.7106  27.281  1.2010 29.177  1.2178 -1.896088      1.710367  
1 1 1 18 7  12 o 21.633  1.1522 4.8771  0.4429  5.1002  0.5252  4.3283  0.8239  22.550  1.1646 20.715  1.9885 1.834957       2.304479  
1 1 1 18 7  13 o 44.712  0.7601 20.260  0.6623  21.066  0.8558  19.057  1.0459  45.848  0.9333 43.576  1.2001 2.272007       1.520272  
1 1 1 18 7  14 o 13.997  1.6825 1.7856  0.4341  1.3536  0.5169  2.8201  0.7998  11.338  2.3576 16.655  2.4010 -5.317135      3.364982  
1 1 1 18 7  15 o 49.147  0.8165 24.216  0.6877  24.177  0.7899  24.339  1.3978  49.119  0.8041 49.174  1.4213 -0.5521011E-01 1.633011  
1 1 1 18 7  16 o 23.739  1.3043 5.9511  0.5350  6.2250  0.6254  5.2039  1.0332  24.879  1.2569 22.599  2.2859 2.279535       2.608676  
1 1 1 18 7  17 o 16.618  1.6414 3.0532  0.4832  3.4677  0.6023  2.3050  0.8093  18.523  1.6260 14.713  2.8519 3.809505       3.282872  
1 1 1 18 7  18 o 21.326  1.2541 5.0325  0.4785  5.8319  0.5920  3.5269  0.8125  24.069  1.2299 18.584  2.1860 5.484577       2.508172  
1 1 1 18 7  19 o 22.175  1.1992 5.2316  0.4917  5.7422  0.6096  4.2816  0.8316  23.866  1.2772 20.483  2.0299 3.382950       2.398307  
1 1 1 18 7  20 o 29.321  0.9396 8.7697  0.5212  8.9431  0.6443  8.4413  0.8867  29.797  1.0811 28.844  1.5370 0.9535847      1.879166  
1 1 1 18 7  21 o 22.233  1.2107 4.8931  0.5293  4.1713  0.6779  6.0209  0.8473  20.209  1.6773 24.258  1.7465 -4.049185      2.421476  
1 1 1 18 7  22 o 8.5488  2.2990 0.5783  0.5554  0.9113  0.8047  0.2752  0.7676  9.5167  3.3700 7.5809  3.1281 1.935866       4.598026  
1 1 1 18 7  23 o 10.198  2.2510 1.1567  0.5153  1.3285  0.6838  0.9308  0.7841  10.898  3.0296 9.4988  3.3302 1.399346       4.502088  
1 1 1 18 7  24 o 27.181  1.0616 7.7142  0.5483  8.1323  0.6884  6.9885  0.9069  28.312  1.2157 26.050  1.7407 2.262051       2.123200  
1 1 1 18 7  25 o 13.610  2.1149 2.3858  0.5965  3.2851  0.7555  0.8980  0.9718  17.655  2.1396 9.5651  3.6488 8.090175       4.229869  
1 1 1 18 7  26 o 9.3116  2.0150 0.9607  0.5439  1.7448  0.6569  -0.7491 0.9700  12.334  2.7351 6.2888  2.9597 6.045674       4.029974  
1 1 1 18 7  27 f 15.084  2.0899 2.6398  0.5629  2.6680  0.6712  2.5729  1.0338  15.782  2.1264 14.387  3.5985 1.394703       4.179776  
1 1 1 18 7  28 o 13.387  1.9766 2.0886  0.5043  2.0952  0.6342  2.0772  0.8316  13.802  2.2977 12.972  3.2169 0.8297758      3.953215  
1 1 1 18 7  29 o 9.4199  2.2255 1.0629  0.4917  0.9591  0.6705  1.1837  0.7233  9.0124  3.0871 9.8273  3.2064 -0.8149004     4.450932  
1 1 1 18 7  30 o 6.7185  2.0365 0.2435  0.4891  0.2274  0.6732  0.2615  0.7117  6.6203  2.8387 6.8167  2.9207 -0.1964293     4.072930  
1 1 1 18 7  31 o 12.601  2.0310 1.9978  0.5056  2.3984  0.7033  1.5694  0.7273  14.218  2.5673 10.985  3.1478 3.233060       4.061971  
1 1 1 18 7  32 o 6.4355  1.9856 0.1233  0.5051  0.5353  0.6930  -0.3436 0.7377  7.2734  2.9819 5.5975  2.6226 1.675920       3.971108  
1 1 1 18 7  33 o 10.094  2.2731 1.4682  0.5179  1.5231  0.7094  1.4055  0.7578  10.377  3.1460 9.8101  3.2818 0.5670671      4.546149  
1 1 1 18 8  0  o 38.258  0.9481 14.674  0.7245  14.674  0.7245  14.674  0.7245  38.258  0.9481 38.258  0.9481 0.000000       0.000000  
1 1 1 18 8  1  o 12.875  1.5730 1.6962  0.3970  1.6558  0.5587  1.7373  0.5641  12.619  2.2988 13.132  2.1479 -0.5120544     3.146099  
1 1 1 18 8  2  o 16.650  1.2368 2.8320  0.4013  3.5648  0.5682  2.1024  0.5670  18.846  1.5075 14.454  1.9612 4.391287       2.473622  
1 1 1 18 8  3  o 64.654  0.5990 41.829  0.7742  41.175  1.0761  42.532  1.1146  64.130  0.8390 65.177  0.8550 -1.046562      1.197926  
1 1 1 18 8  4  o 20.630  0.9790 4.2634  0.4036  4.1014  0.5575  4.4419  0.5850  20.219  1.3787 21.041  1.3902 -0.8221207     1.957936  
1 1 1 18 8  5  o 37.047  0.7250 13.434  0.5231  12.458  0.6583  15.105  0.8617  35.269  0.9333 38.824  1.1098 -3.554523      1.450035  
1 1 1 18 8  6  o 31.557  0.7213 9.9914  0.4545  10.284  0.6309  9.6759  0.6553  32.040  0.9846 31.075  1.0544 0.9654675      1.442661  
1 1 1 18 8  7  o 28.701  0.8294 8.2285  0.4751  8.9497  0.6953  7.5965  0.6508  29.878  1.1635 27.525  1.1823 2.352497       1.658765  
1 1 1 18 8  8  o 33.138  0.8247 11.003  0.5439  10.928  0.7325  11.095  0.8119  33.017  1.1093 33.259  1.2206 -0.2420311     1.649375  
1 1 1 18 8  9  o 48.117  0.6259 23.205  0.6020  23.729  0.8422  22.657  0.8607  48.675  0.8651 47.559  0.9049 1.116226       1.251886  
1 1 1 18 8  10 o 37.958  0.6330 14.578  0.4652  15.050  0.5936  13.827  0.7491  38.771  0.7655 37.146  1.0083 1.624863       1.265992  
1 1 1 18 8  11 o 17.460  1.2686 2.6974  0.4014  2.2596  0.4637  4.0054  0.8016  14.993  1.5464 19.927  2.0114 -4.933110      2.537145  
1 1 1 18 8  12 o 27.452  0.9162 7.5953  0.4493  7.6305  0.5285  7.5035  0.8534  27.593  0.9577 27.312  1.5623 0.2810860      1.832478  
1 1 1 18 8  13 f 13.645  1.8236 2.2371  0.4131  2.5575  0.4823  1.3542  0.8005  15.941  1.5127 11.349  3.3187 4.592477       3.647188  
1 1 1 18 8  14 o 38.440  0.8932 14.488  0.5895  14.157  0.6744  15.561  1.2142  37.578  0.8973 39.301  1.5447 -1.723198      1.786389  
1 1 1 18 8  15 o 25.287  1.2719 7.2378  0.5314  8.0527  0.6223  5.0439  1.0212  28.318  1.0988 22.255  2.2942 6.062487       2.543792  
1 1 1 18 8  16 o 17.793  1.3782 3.0545  0.4696  2.7060  0.5734  3.7641  0.8182  16.352  1.7533 19.233  2.1270 -2.880402      2.756454  
1 1 1 18 8  17 o 25.187  1.0358 6.3117  0.4852  6.1609  0.5837  6.6489  0.8729  24.747  1.1793 25.626  1.7031 -0.8790951     2.071594  
1 1 1 18 8  18 o 25.300  1.0363 6.3641  0.4905  6.1867  0.5927  6.7500  0.8739  24.790  1.1954 25.809  1.6931 -1.018147      2.072574  
1 1 1 18 8  19 o 19.732  1.2424 3.7661  0.4629  3.4117  0.5575  4.5520  0.8304  18.354  1.5188 21.111  1.9667 -2.756605      2.484897  
1 1 1 18 8  20 o 18.990  1.2821 3.4400  0.4621  2.9580  0.5570  4.5037  0.8275  17.041  1.6343 20.939  1.9759 -3.898058      2.564223  
1 1 1 18 8  21 f 18.652  1.3661 3.6632  0.4756  3.8301  0.5853  3.3390  0.8158  19.396  1.5089 17.908  2.2778 1.488155       2.732204  
1 1 1 18 8  22 o 7.4216  2.0956 0.2210  0.4831  -0.1443 0.6295  0.7444  0.7534  5.9775  2.6482 8.8657  3.2486 -2.888159      4.191239  
1 1 1 18 8  23 o 25.843  1.2696 6.9326  0.6495  5.8855  0.9256  7.9481  0.9115  23.841  1.9411 27.844  1.6368 -4.002348      2.539143  
1 1 1 18 8  24 o 10.160  2.3107 1.0557  0.5629  0.5124  0.7572  1.7267  0.8415  8.0930  3.1881 12.226  3.3456 -4.133157      4.621353  
1 1 1 18 8  25 o 12.964  2.7223 1.7514  0.6441  1.4777  0.7212  2.8297  1.4313  11.260  3.1043 14.668  4.4730 -3.408386      5.444664  
1 1 1 18 8  26 o 16.788  2.4292 3.7727  0.5945  3.9739  0.6504  2.7511  1.4656  19.514  1.6664 14.063  4.5638 5.451220       4.858494  
1 1 1 18 8  27 o 18.807  1.4592 3.8150  0.5193  3.8921  0.6444  3.6723  0.8770  19.292  1.6701 18.322  2.3933 0.9701633      2.918412  
1 1 1 18 8  28 o 8.1343  2.1917 0.5608  0.4881  0.2459  0.6058  1.1433  0.8240  6.5835  2.7516 9.6850  3.4121 -3.101413      4.383352  
1 1 1 18 8  29 f 16.421  1.7434 3.0971  0.5215  3.1962  0.6462  2.9121  0.8832  17.262  1.8717 15.580  2.9418 1.682194       3.486816  
1 1 1 18 8  30 o 11.947  2.0805 1.7865  0.4948  1.5531  0.6752  2.0573  0.7272  11.044  2.9854 12.851  2.8984 -1.806422      4.160899  
1 1 1 18 8  31 o 6.7616  2.0013 0.2285  0.4919  0.7238  0.6688  -0.3551 0.7259  7.9126  3.0245 5.6105  2.6218 2.302141       4.002677  
1 1 1 18 8  32 f 5.6643  1.8484 -0.2042 0.4928  -0.0466 0.6697  -0.3904 0.7280  5.8498  2.6531 5.4788  2.5742 0.3709512      3.696723  
1 1 1 18 9  0  o 47.527  1.0331 22.641  0.9809  22.641  0.9809  22.641  0.9809  47.527  1.0331 47.527  1.0331 0.000000       0.000000  
1 1 1 18 9  1  o 24.696  0.8444 6.1135  0.4169  5.9422  0.5870  6.2880  0.5923  24.346  1.2056 25.045  1.1825 -0.6996899     1.688709  
1 1 1 18 9  2  o 46.187  0.6021 21.349  0.5560  20.946  0.7745  21.777  0.7988  45.738  0.8467 46.636  0.8564 -0.8985786     1.204294  
1 1 1 18 9  3  o 23.418  0.8792 5.4969  0.4117  5.3924  0.5749  5.6069  0.5897  23.190  1.2396 23.646  1.2470 -0.4562550     1.758332  
1 1 1 18 9  4  o 52.591  0.7372 27.766  0.7737  26.742  1.1197  28.702  1.0702  51.657  1.0838 53.525  0.9997 -1.867950      1.474484  
1 1 1 18 9  5  o 17.567  1.3172 3.2228  0.4293  3.4547  0.5291  2.7757  0.7346  18.551  1.4260 16.583  2.2150 1.967834       2.634365  
1 1 1 18 9  6  o 6.7060  1.8613 0.2642  0.3643  0.2115  0.4983  0.3246  0.5339  6.4308  2.5695 6.9813  2.6937 -0.5505691     3.722647  
1 1 1 18 9  7  o 54.212  0.5902 29.440  0.6395  29.676  0.8898  29.187  0.9198  54.439  0.8172 53.986  0.8519 0.4535637      1.180458  
1 1 1 18 9  8  o 7.0317  1.9724 0.2401  0.4120  0.0963  0.5403  0.4397  0.6367  6.2784  2.6096 7.7850  2.9582 -1.506693      3.944746  
1 1 1 18 9  9  o 17.992  1.4386 2.7617  0.3883  2.5411  0.4194  4.0833  1.0267  15.912  1.3180 20.071  2.5576 -4.159277      2.877211  
1 1 1 18 9  10 o 58.210  0.6554 33.766  0.6834  33.541  0.8028  34.358  1.3023  57.884  0.6935 58.537  1.1124 -0.6529007     1.310839  
1 1 1 18 9  11 o 41.879  0.7176 17.729  0.5238  17.884  0.6083  17.283  1.0304  42.263  0.7196 41.495  1.2417 0.7685585      1.435127  
1 1 1 18 9  12 o 13.520  1.9212 1.8795  0.4014  1.8681  0.4438  1.9310  0.9417  13.618  1.6294 13.422  3.4797 0.1958971      3.842327  
1 1 1 18 9  13 o 28.887  1.0457 8.5189  0.4934  8.6081  0.5573  8.1959  1.0607  29.299  0.9511 28.476  1.8625 0.8223019      2.091318  
1 1 1 18 9  14 o 18.304  1.5410 3.5551  0.4561  3.6718  0.5169  3.1448  0.9695  19.102  1.3531 17.506  2.7690 1.596394       3.081953  
1 1 1 18 9  15 o 15.143  1.6997 2.6283  0.4238  2.9168  0.5002  1.8937  0.7980  17.009  1.4703 13.276  3.0650 3.732988       3.399384  
1 1 1 18 9  16 o 12.041  1.9016 1.3871  0.4158  1.1365  0.4904  2.0282  0.7845  10.335  2.4138 13.747  2.9390 -3.411501      3.803159  
1 1 1 18 9  17 o 11.351  1.9854 1.3985  0.4275  1.4479  0.5163  1.2908  0.7624  11.707  2.2868 10.995  3.2462 0.7122011      3.970819  
1 1 1 18 9  18 o 28.343  0.9432 8.2251  0.4932  8.4258  0.5966  7.7919  0.8766  28.948  1.0304 27.737  1.5802 1.211647       1.886460  
1 1 1 18 9  19 o 17.461  1.3358 2.8112  0.4401  2.2338  0.5264  4.1525  0.8023  14.798  1.7787 20.125  1.9933 -5.326998      2.671525  
1 1 1 18 9  20 o 10.180  2.1029 1.1420  0.4406  1.1986  0.5327  1.0195  0.7839  10.487  2.5587 9.8728  3.3379 0.6142092      4.205753  
1 1 1 18 9  21 o 5.8291  1.8589 -0.2226 0.4357  -0.1829 0.5334  -0.3019 0.7552  5.3907  2.4095 6.2675  2.8313 -0.8768139     3.717789  
1 1 1 18 9  22 o 10.676  2.1414 1.2791  0.4696  1.3317  0.5868  1.1855  0.7828  10.977  2.6903 10.374  3.3323 0.6033993      4.282747  
1 1 1 18 9  23 o 11.341  2.3149 1.3448  0.5113  1.1691  0.6019  1.8002  0.9691  10.244  2.8405 12.439  3.6559 -2.195023      4.629737  
1 1 1 18 9  24 o 31.363  1.3354 10.247  0.8368  10.686  1.1776  9.7997  1.1892  32.075  1.8357 30.650  1.9399 1.425114       2.670784  
1 1 1 18 9  25 o 7.5461  2.2562 0.2105  0.6126  0.6145  0.8036  -0.3500 0.9466  8.3164  3.2817 6.7758  3.0970 1.540603       4.512335  
1 1 1 18 9  26 o 9.0884  2.0683 0.9638  0.5241  1.5151  0.6150  -0.4985 1.0017  11.459  2.7207 6.7176  3.1160 4.741533       4.136625  
1 1 1 18 9  27 o 14.301  1.8976 2.2578  0.5021  2.0117  0.6163  2.7436  0.8659  13.356  2.3940 15.246  2.9449 -1.889629      3.795231  
1 1 1 18 9  28 o 18.280  1.5017 3.6211  0.5214  3.5988  0.6453  3.6630  0.8848  18.434  1.7504 18.126  2.4407 0.3075142      3.003470  
1 1 1 18 9  29 o 9.7171  2.2306 1.2229  0.5056  1.3914  0.6260  0.9067  0.8575  10.625  2.8759 8.8090  3.4106 1.816064       4.461258  
1 1 1 18 9  30 o 8.9662  2.2889 0.9664  0.5053  0.8391  0.6210  1.2160  0.8696  8.3441  2.9598 9.5882  3.4924 -1.244141      4.577893  
1 1 1 18 9  31 o 14.496  1.8359 2.5147  0.5183  2.1800  0.6970  2.9284  0.7750  13.240  2.7257 15.752  2.4601 -2.512610      3.671720  
1 1 1 18 9  32 o 5.8038  1.8726 -0.1095 0.4925  0.1138  0.6642  -0.3822 0.7340  6.1241  2.7158 5.4834  2.5789 0.6406965      3.745179  
1 1 1 18 10 0  f 22.400  1.2384 5.0707  0.5512  5.0707  0.5512  5.0707  0.5512  22.400  1.2384 22.400  1.2384 0.000000       0.000000  
1 1 1 18 10 1  o 69.346  0.6689 48.165  0.9077  48.200  1.4410  48.142  1.1686  69.355  1.0389 69.337  0.8427 0.1786804E-01  1.337701  
1 1 1 18 10 2  o 58.061  0.5743 33.738  0.6665  33.299  0.9258  34.211  0.9604  57.669  0.8027 58.452  0.8215 -0.7828674     1.148543  
1 1 1 18 10 3  o 42.623  0.5951 18.161  0.5067  17.533  0.6972  18.865  0.7378  41.844  0.8331 43.403  0.8499 -1.559017      1.190123  
1 1 1 18 10 4  f 40.110  0.5997 16.119  0.4808  16.420  0.6734  15.805  0.6868  40.493  0.8314 39.726  0.8644 0.7667999      1.199339  
1 1 1 18 10 5  o 7.0727  1.8075 0.3532  0.3451  0.0610  0.4712  0.6915  0.5069  5.7948  2.4246 8.3506  2.6813 -2.555782      3.614939  
1 1 1 18 10 6  o 51.870  0.6858 26.569  0.6761  28.190  1.1681  25.752  0.8292  53.029  1.1014 50.711  0.8175 2.317265       1.371645  
1 1 1 18 10 7  o 28.080  0.8173 7.5681  0.3613  7.3693  0.3994  8.4633  0.8474  27.131  0.7360 29.028  1.4595 -1.896767      1.634625  
1 1 1 18 10 8  o 28.298  0.8254 7.7005  0.3574  7.5266  0.3922  8.5527  0.8682  27.420  0.7152 29.177  1.4878 -1.757248      1.650767  
1 1 1 18 10 9  o 35.266  0.9238 11.630  0.4407  11.344  0.4704  13.682  1.2613  33.663  0.6987 36.868  1.7105 -3.205692      1.847674  
1 1 1 18 10 10 o 41.097  1.1837 16.942  0.5105  16.930  0.5306  17.086  1.8709  41.125  0.6452 41.069  2.2778 0.5617905E-01  2.367363  
1 1 1 18 10 11 o 28.305  1.0055 8.0075  0.4156  7.9844  0.4528  8.1307  1.0467  28.231  0.8020 28.379  1.8442 -0.1475983     2.011028  
1 1 1 18 10 12 o 39.033  0.8473 14.773  0.5117  14.479  0.5636  16.153  1.2205  38.019  0.7412 40.047  1.5238 -2.028248      1.694541  
1 1 1 18 10 13 o 30.542  0.8651 9.3383  0.4547  9.3025  0.5231  9.4494  0.9200  30.462  0.8585 30.622  1.5022 -0.1607361     1.730213  
1 1 1 18 10 14 o 32.283  0.8282 10.345  0.4624  10.219  0.5321  10.736  0.9346  31.925  0.8333 32.641  1.4316 -0.7154408     1.656438  
1 1 1 18 10 15 o 37.928  0.7801 14.839  0.5274  15.335  0.6244  13.603  0.9853  39.109  0.7982 36.747  1.3406 2.362156       1.560271  
1 1 1 18 10 16 o 28.611  0.9230 8.4627  0.4654  8.7208  0.5471  7.7864  0.8855  29.475  0.9281 27.747  1.5956 1.727266       1.845911  
1 1 1 18 10 17 o 28.577  0.9093 7.8288  0.4691  7.3400  0.5474  9.1800  0.9102  27.024  1.0129 30.130  1.5104 -3.105568      1.818565  
1 1 1 18 10 18 o 28.667  0.9177 8.1881  0.4798  8.0305  0.5690  8.5759  0.8925  28.253  1.0069 29.081  1.5345 -0.8285675     1.835388  
1 1 1 18 10 19 o 18.389  1.3162 3.4521  0.4410  3.4305  0.5247  3.5040  0.8137  18.385  1.4271 18.393  2.2120 -0.7478714E-02 2.632364  
1 1 1 18 10 20 o 10.076  2.0908 1.1607  0.4559  1.3769  0.5565  0.7192  0.7953  11.242  2.5353 8.9095  3.3254 2.332746       4.181618  
1 1 1 18 10 21 o 23.300  1.2736 5.4268  0.5258  5.2520  0.6109  5.9262  1.0328  22.739  1.3433 23.862  2.1642 -1.122421      2.547198  
1 1 1 18 10 22 o 10.237  2.2081 0.7663  0.4856  0.2782  0.5638  2.1680  0.9554  6.7684  2.7211 13.706  3.4781 -6.937970      4.416114  
1 1 1 18 10 23 o 6.7217  2.0172 0.0513  0.4511  -0.1228 0.5529  0.3978  0.7801  5.5983  2.4808 7.8451  3.1814 -2.246748      4.034354  
1 1 1 18 10 24 o 18.438  1.4421 3.7590  0.4886  4.1290  0.6053  3.0665  0.8280  20.021  1.5116 16.854  2.4565 3.166706       2.884293  
1 1 1 18 10 25 o 6.3165  2.0884 -0.5670 0.6228  -0.4055 1.0588  -0.6524 0.7702  7.0415  3.2421 5.5915  2.6332 1.449958       4.176734  
1 1 1 18 10 26 o 9.7291  2.4951 0.9485  0.6341  0.4785  0.8109  1.6885  1.0174  7.9115  3.2314 11.547  3.8026 -3.635208      4.990192  
1 1 1 18 10 27 o 19.129  1.4202 3.8710  0.5159  3.7124  0.6326  4.1859  0.8913  18.759  1.6862 19.499  2.2856 -0.7396889     2.840327  
1 1 1 18 10 28 o 6.7078  2.0337 0.1984  0.4828  0.3422  0.5943  -0.0811 0.8282  6.7963  2.7695 6.6194  2.9790 0.1768923      4.067482  
1 1 1 18 10 29 o 18.158  1.5479 3.7348  0.5261  3.8276  0.6491  3.5569  0.8983  18.868  1.7200 17.449  2.5741 1.419596       3.095870  
1 1 1 18 10 30 o 8.7417  2.2363 0.9623  0.4992  1.0517  0.6103  0.7813  0.8680  9.1363  2.9430 8.3471  3.3679 0.7892952      4.472586  
1 1 1 18 10 31 o 6.6635  2.0284 0.2907  0.4876  0.2074  0.6595  0.3913  0.7243  6.3655  2.7707 6.9615  2.9633 -0.5960340     4.056846  
1 1 1 18 10 32 o 8.3805  2.1554 0.9345  0.4998  1.3509  0.6864  0.4646  0.7293  9.7633  3.1188 6.9976  2.9760 2.765676       4.310852  
1 1 1 18 11 0  o 10.117  2.7679 1.2336  0.4835  1.2336  0.4835  1.2336  0.4835  10.117  2.7679 10.117  2.7679 0.000000       0.000000  
1 1 1 18 11 1  o 28.981  0.6745 8.4140  0.3909  8.3823  0.5500  8.4463  0.5557  28.926  0.9507 29.035  0.9570 -0.1098671     1.348918  
1 1 1 18 11 2  o 28.149  0.8177 8.0745  0.4352  8.3637  0.5398  7.5373  0.7357  28.894  0.9341 27.404  1.3424 1.490713       1.635386  
1 1 1 18 11 3  o 6.2979  1.7201 0.2424  0.3148  0.3974  0.4332  0.0689  0.4582  6.8490  2.4678 5.7467  2.3969 1.102322       3.440185  
1 1 1 18 11 4  o 12.812  1.2406 1.5523  0.3081  1.2328  0.3836  2.1324  0.5169  11.069  1.7329 14.556  1.7757 -3.486433      2.481187  
1 1 1 18 11 5  o 36.387  0.8609 13.281  0.6264  13.322  0.8792  13.240  0.8927  36.444  1.2062 36.330  1.2285 0.1143990      1.721709  
1 1 1 18 11 6  o 39.406  0.8455 15.561  0.6661  15.084  0.9246  16.075  0.9604  38.779  1.1921 40.033  1.1995 -1.253777      1.691078  
1 1 1 18 11 7  o 15.638  1.7186 2.5316  0.5204  2.7992  0.7208  2.2402  0.7521  16.645  2.1653 14.631  2.6694 2.013712       3.437190  
1 1 1 18 11 8  o 12.503  2.2493 1.5908  0.5603  1.2455  0.7212  2.1165  0.8898  10.902  3.1378 14.103  3.2236 -3.200728      4.498638  
1 1 1 18 11 9  o 52.354  1.2852 28.884  1.2147  24.657  2.1750  30.800  1.4643  49.338  2.2042 55.369  1.3223 -6.030838      2.570440  
1 1 1 18 11 10 o 38.904  1.7098 15.343  1.3282  16.421  1.9443  14.400  1.8187  40.181  2.4194 37.628  2.4167 2.553696       3.419652  
1 1 1 18 11 11 o 51.984  0.9010 27.336  0.9251  25.951  1.4036  28.399  1.2301  50.789  1.3818 53.178  1.1566 -2.388889      1.801962  
1 1 1 18 11 12 o 15.508  1.8567 2.5151  0.5552  1.9920  0.7752  3.0658  0.7954  13.664  2.9219 17.353  2.2918 -3.689171      3.713471  
1 1 1 18 11 13 o 12.589  1.7102 1.7394  0.2907  1.7747  0.3132  1.5191  0.7816  13.287  1.1786 11.892  3.2109 1.395462       3.420321  
1 1 1 18 11 14 o 15.593  1.3704 2.3185  0.3366  2.2306  0.3715  2.7217  0.7955  14.888  1.2475 16.299  2.4403 -1.411373      2.740718  
1 1 1 18 11 15 o 43.117  0.7150 18.777  0.5294  18.876  0.6098  18.474  1.0671  43.399  0.7025 42.835  1.2455 0.5638275      1.430011  
1 1 1 18 11 16 o 40.249  0.7413 16.402  0.5222  16.528  0.6076  16.044  1.0214  40.600  0.7483 39.898  1.2800 0.7024612      1.482686  
1 1 1 18 11 17 o 23.271  1.0366 5.2825  0.4269  5.0665  0.4944  5.9160  0.8468  22.431  1.1020 24.111  1.7560 -1.679676      2.073174  
1 1 1 18 11 18 o 12.822  1.8176 1.5833  0.4182  1.2944  0.4922  2.3330  0.7929  10.979  2.3138 14.665  2.8036 -3.686038      3.635111  
1 1 1 18 11 19 o 10.435  2.2509 1.0573  0.4532  0.9126  0.5179  1.5305  0.9364  9.1832  2.6641 11.687  3.6290 -2.503846      4.501899  
1 1 1 18 11 20 o 17.258  1.6176 2.9731  0.4844  2.8399  0.5553  3.3965  0.9903  16.657  1.6668 17.858  2.7727 -1.200615      3.235170  
1 1 1 18 11 21 o 13.819  2.0006 2.5507  0.4684  2.9772  0.5376  1.2059  0.9546  17.060  1.5757 10.579  3.6778 6.481006       4.001158  
1 1 1 18 11 22 o 8.7380  1.9819 0.3959  0.4327  -0.1776 0.5198  1.6911  0.7812  5.2977  2.3729 12.178  3.1750 -6.880637      3.963723  
1 1 1 18 11 23 o 14.845  1.7115 2.3753  0.4577  2.3565  0.5531  2.4163  0.8155  15.051  1.8374 14.640  2.8881 0.4111290      3.423063  
1 1 1 18 11 24 f 19.415  1.3317 3.8267  0.4829  3.5836  0.5792  4.3808  0.8743  18.595  1.5575 20.235  2.1605 -1.639389      2.663362  
1 1 1 18 11 25 o 7.3293  2.1788 0.2081  0.5507  -0.1245 0.7429  0.6138  0.8205  6.3511  2.8410 8.3076  3.3041 -1.956544      4.357513  
1 1 1 18 11 26 o 13.721  2.7490 2.5036  0.7887  2.4259  1.1640  2.5695  1.0725  13.390  4.0238 14.051  3.7466 -0.6608963     5.498049  
1 1 1 18 11 27 o 7.3347  2.0402 0.4187  0.4852  0.8256  0.5981  -0.3651 0.8300  8.4887  2.9149 6.1807  2.8553 2.308082       4.080361  
1 1 1 18 11 28 o 6.2855  1.9817 0.0099  0.4793  0.0062  0.5844  0.0177  0.8377  5.8190  2.5682 6.7520  3.0187 -0.9330440     3.963322  
1 1 1 18 11 29 f 7.3969  1.9753 0.4079  0.5242  1.1127  0.6081  -1.6302 1.0342  9.4083  2.9252 5.3856  2.6552 4.022747       3.950505  
1 1 1 18 11 30 o 12.164  2.0175 2.1397  0.5130  2.6539  0.6238  1.0650  0.9019  15.395  2.0260 8.9336  3.4896 6.461072       4.035095  
1 1 1 18 11 31 o 7.1869  2.1234 0.5062  0.4993  0.5674  0.6159  0.3889  0.8524  7.1961  2.8626 7.1777  3.1369 0.1841927E-01  4.246710  
1 1 1 18 12 0  o 46.926  0.7575 22.051  0.7105  22.051  0.7105  22.051  0.7105  46.926  0.7575 46.926  0.7575 0.000000       0.000000  
1 1 1 18 12 1  o 30.454  0.6007 9.2708  0.3655  8.7957  0.5048  9.7942  0.5299  29.635  0.8517 31.272  0.8472 -1.637125      1.201356  
1 1 1 18 12 2  o 38.701  0.5196 14.961  0.4007  14.624  0.5413  15.370  0.5960  38.221  0.7081 39.181  0.7606 -0.9596405     1.039211  
1 1 1 18 12 3  o 69.768  0.7366 48.779  1.0277  47.938  1.4426  49.646  1.4643  69.157  1.0430 70.378  1.0403 -1.221733      1.473109  
1 1 1 18 12 4  o 21.259  1.1918 4.5474  0.5067  4.4549  0.7142  4.6411  0.7189  21.040  1.6972 21.477  1.6737 -0.4370213     2.383683  
1 1 1 18 12 5  o 47.618  0.8814 22.644  0.8374  20.967  1.1389  24.617  1.2355  45.708  1.2458 49.527  1.2473 -3.818481      1.762895  
1 1 1 18 12 6  o 48.031  0.8385 23.301  0.7983  24.530  1.0778  21.808  1.1882  49.456  1.0897 46.607  1.2748 2.849003       1.677052  
1 1 1 18 12 7  o 22.362  1.3926 5.0567  0.6221  5.1811  0.8669  4.9246  0.8934  22.652  1.9135 22.072  2.0237 0.5802517      2.785106  
1 1 1 18 12 8  o 27.640  1.7639 0.0000  0.0000  ?       ?       7.7075  0.9751  ?       ?      27.640  1.7639 ?              ?         
1 1 1 18 12 9  o 34.476  1.0185 12.072  0.6944  11.047  1.0351  12.912  0.9363  33.113  1.5630 35.839  1.3063 -2.726166      2.037031  
1 1 1 18 12 10 o 9.9773  2.6314 0.8082  0.7091  1.0297  1.0222  0.6028  0.9844  10.600  3.7937 9.3543  3.6475 1.246046       5.262725  
1 1 1 18 12 11 f 9.5556  2.2959 0.8845  0.5275  1.0268  0.7370  0.7350  0.7554  10.041  3.2341 9.0705  3.2597 0.9702969      4.591876  
1 1 1 18 12 12 o 33.540  0.9563 11.333  0.6412  11.499  0.8982  11.159  0.9157  33.796  1.3289 33.284  1.3756 0.5115662      1.912670  
1 1 1 18 12 13 o 24.486  1.2069 6.0672  0.5909  6.0138  0.8268  6.1230  0.8448  24.377  1.6959 24.594  1.7176 -0.2165222     2.413726  
1 1 1 18 12 14 o 10.585  2.2307 1.1437  0.5389  1.7172  0.7690  0.5901  0.7555  12.598  3.0747 8.5718  3.2327 4.026600       4.461363  
1 1 1 18 12 15 o 34.688  0.7499 11.885  0.3816  11.786  0.4156  12.415  0.9624  34.300  0.6059 35.076  1.3719 -0.7761765     1.499761  
1 1 1 18 12 16 o 12.715  1.9167 1.9223  0.3390  2.0085  0.3647  1.3748  0.9194  14.105  1.2928 11.325  3.6087 2.780598       3.833313  
1 1 1 18 12 17 o 15.140  1.7528 2.4644  0.3845  2.4849  0.4232  2.3676  0.9203  15.665  1.3508 14.614  3.2348 1.051062       3.505510  
1 1 1 18 12 18 o 12.209  1.9713 1.6300  0.3955  1.6519  0.4403  1.5384  0.8998  12.704  1.7330 11.715  3.5414 0.9890070      3.942648  
1 1 1 18 12 19 o 9.5594  2.0448 0.8430  0.3807  0.6633  0.4382  1.3964  0.7690  7.9385  2.4859 11.180  3.2473 -3.241752      4.089614  
1 1 1 18 12 20 o 18.159  1.3484 3.5730  0.4245  3.7735  0.4994  3.0509  0.8060  19.279  1.2953 17.039  2.3652 2.240103       2.696701  
1 1 1 18 12 21 o 15.712  1.6194 2.7635  0.4317  2.9504  0.5134  2.3122  0.7977  16.989  1.5109 14.435  2.8649 2.553255       3.238896  
1 1 1 18 12 22 o 9.4139  2.1246 0.9611  0.4267  0.9564  0.5061  0.9727  0.7933  9.2842  2.6147 9.5436  3.3495 -0.2593889     4.249217  
1 1 1 18 12 23 o 9.0994  2.1866 0.8617  0.4457  0.7482  0.5330  1.1254  0.8127  8.2863  2.7523 9.9125  3.3986 -1.626255      4.373293  
1 1 1 18 12 24 o 5.9326  1.8591 -0.0915 0.4449  0.1801  0.5374  -0.6832 0.7931  6.2176  2.5946 5.6476  2.6633 0.5700355      3.718176  
1 1 1 18 12 25 o 8.3963  2.1857 0.6136  0.4637  0.3426  0.5608  1.1994  0.8245  6.7790  2.7187 10.014  3.4232 -3.234545      4.371412  
1 1 1 18 12 26 o 27.106  1.4133 8.0106  0.7271  8.2663  0.9088  7.5559  1.2121  28.048  1.6200 26.164  2.3163 1.884033       2.826597  
1 1 1 18 12 27 o 7.6375  2.2667 0.4146  0.5870  0.5390  0.8297  0.2899  0.8305  7.9257  3.2582 7.3492  3.1521 0.5765147      4.533384  
1 1 1 18 12 28 o 17.414  1.5794 3.2761  0.5201  2.9922  0.6299  3.8839  0.9217  16.549  1.9031 18.279  2.5210 -1.730015      3.158729  
1 1 1 18 12 29 o 27.456  1.1179 7.7161  0.5746  7.1711  0.6900  8.9487  1.0377  26.193  1.3172 28.718  1.8066 -2.524977      2.235835  
1 1 1 18 12 30 o 11.006  2.2598 1.6617  0.5117  1.6623  0.6181  1.6606  0.9123  11.461  2.7313 10.550  3.6009 0.9114504      4.519568  
1 1 1 18 12 31 o 7.1001  2.1915 0.4002  0.5241  0.3116  0.6067  0.6606  1.0400  6.3681  2.7115 7.8322  3.4436 -1.464150      4.382987  
1 1 1 18 13 0  o 60.251  0.7343 36.341  0.8845  36.341  0.8845  36.341  0.8845  60.251  0.7343 60.251  0.7343 0.000000       0.000000  
1 1 1 18 13 1  o 7.4826  1.7987 0.5236  0.3003  0.4756  0.5737  0.5418  0.3524  7.6680  2.8318 7.2972  2.2185 0.3708377      3.597316  
1 1 1 18 13 2  o 16.279  1.4065 2.6634  0.4515  2.0948  0.6150  3.3278  0.6648  14.392  2.1367 18.167  1.8297 -3.774802      2.813098  
1 1 1 18 13 3  o 22.556  1.6927 5.1251  0.7636  5.1251  0.7636  ?       ?       22.556  1.6927 ?       ?      ?              ?         
1 1 1 18 13 4  f 29.561  1.0149 8.7859  0.6000  8.7362  0.8443  8.8366  0.8527  29.477  1.4322 29.645  1.4383 -0.1682396     2.029732  
1 1 1 18 13 5  o 31.692  1.0323 10.048  0.6504  8.6011  0.8877  11.726  0.9556  29.234  1.5182 34.150  1.3991 -4.915955      2.064620  
1 1 1 18 13 6  o 34.616  0.9875 12.052  0.6837  12.092  0.9636  12.011  0.9702  34.675  1.3894 34.557  1.4037 0.1185226      1.975068  
1 1 1 18 13 7  o 22.637  1.2601 5.1770  0.5676  5.1489  0.8446  5.2001  0.7665  22.569  1.8711 22.704  1.6881 -0.1346626     2.520105  
1 1 1 18 13 8  o 26.820  1.0694 7.2538  0.5724  7.8386  0.8127  6.6782  0.8063  27.901  1.4564 25.739  1.5663 2.161695       2.138748  
1 1 1 18 13 9  o 41.655  0.8450 17.407  0.7031  18.705  1.0158  16.214  0.9741  43.145  1.1772 40.164  1.2127 2.981155       1.690082  
1 1 1 18 13 10 o 54.757  1.2781 30.362  1.3366  30.300  2.2504  30.395  1.6614  54.615  2.0602 54.898  1.5132 -0.2831459     2.556191  
1 1 1 18 13 11 o 26.432  1.4176 7.1568  0.7356  7.4367  0.9646  6.7676  1.1372  27.099  1.7797 25.765  2.2069 1.334354       2.835126  
1 1 1 18 13 12 o 15.531  2.0567 2.5722  0.6144  2.5703  0.8420  2.5744  0.8986  15.551  2.8102 15.512  3.0038 0.3973389E-01  4.113385  
1 1 1 18 13 13 o 11.658  2.3848 1.4524  0.6200  2.0272  0.8577  0.8234  0.8972  13.669  3.1920 9.6474  3.5440 4.021444       4.769588  
1 1 1 18 13 14 o 8.3344  2.3713 0.3867  0.6092  0.5391  0.8485  0.2246  0.8752  8.6827  3.3862 7.9860  3.3205 0.6967230      4.742580  
1 1 1 18 13 15 o 13.958  2.3207 2.1465  0.6361  2.1684  0.8673  2.1209  0.9358  14.071  3.1597 13.845  3.3998 0.2258196      4.641380  
1 1 1 18 13 16 o 18.650  1.6731 3.5692  0.6165  3.3437  0.8020  3.8951  0.9640  17.977  2.2305 19.323  2.4944 -1.345032      3.346191  
1 1 1 18 13 17 o 14.573  1.5836 2.5797  0.2925  2.7172  0.3171  1.7966  0.7569  16.424  0.9654 12.723  3.0165 3.701159       3.167189  
1 1 1 18 13 18 o 10.509  1.8797 1.0334  0.3323  0.9053  0.3700  1.5689  0.7562  9.1817  2.0649 11.836  3.1414 -2.654358      3.759313  
1 1 1 18 13 19 o 22.877  1.0305 5.1899  0.3987  5.0675  0.4532  5.6091  0.8385  22.408  1.0113 23.347  1.7958 -0.9387417     2.061028  
1 1 1 18 13 20 o 19.997  1.2170 4.1539  0.4130  4.1931  0.4743  4.0311  0.8398  20.344  1.1656 19.650  2.1368 0.6940613      2.434055  
1 1 1 18 13 21 f 14.465  1.6988 2.2490  0.4155  2.2447  0.4826  2.2612  0.8171  14.772  1.6333 14.158  2.9793 0.6136446      3.397662  
1 1 1 18 13 22 o 18.972  1.3509 3.8580  0.4525  3.9663  0.5336  3.5807  0.8539  19.676  1.3559 18.269  2.3371 1.407200       2.701896  
1 1 1 18 13 23 o 7.7925  2.1112 0.5403  0.4297  0.4748  0.5122  0.6958  0.7896  7.1155  2.6663 8.4695  3.2741 -1.354011      4.222377  
1 1 1 18 13 24 o 7.5773  2.0884 0.3222  0.4416  0.0193  0.5303  1.0076  0.7977  5.7361  2.4904 9.4186  3.3533 -3.682559      4.176892  
1 1 1 18 13 25 o 8.6240  2.0073 0.8839  0.4612  1.2861  0.5548  -0.0150 0.8295  10.468  2.6470 6.7801  3.0182 3.687718       4.014529  
1 1 1 18 13 26 o 6.6852  2.1033 0.0492  0.5311  0.1973  0.6181  -0.3683 1.0380  6.4906  2.7492 6.8798  3.1839 -0.3891826     4.206586  
1 1 1 18 13 27 o 5.6739  1.8846 -0.4466 0.5325  -0.3549 0.6695  -0.6044 0.8783  5.4482  2.5350 5.8996  2.7893 -0.4514170     3.769177  
1 1 1 18 13 28 o 14.873  2.1768 3.1340  0.6099  3.8092  0.7491  1.8072  1.0501  18.592  2.0146 11.154  3.8594 7.438543       4.353565  
1 1 1 18 13 29 o 9.8155  2.3941 1.2812  0.5246  1.2024  0.6045  1.5216  1.0560  9.6158  2.9019 10.015  3.8086 -0.3993521     4.788171  
1 1 1 18 13 30 o 6.7204  2.1389 0.0284  0.5123  -0.2159 0.5868  0.8107  1.0501  5.1900  2.3988 8.2508  3.5419 -3.060826      4.277759  
1 1 1 18 14 1  o 40.854  0.8447 16.726  0.6902  16.726  0.6902  ?       ?       40.854  0.8447 ?       ?      ?              ?         
1 1 1 18 14 2  o 11.913  1.9481 1.5068  0.4524  1.5117  0.6882  1.5032  0.6003  11.912  2.9096 11.915  2.5914 -0.3805161E-02 3.896297  
1 1 1 18 14 3  o 30.118  0.9897 9.0260  0.5868  9.6707  0.9275  8.5956  0.7578  30.992  1.4963 29.243  1.2957 1.748529       1.979350  
1 1 1 18 14 4  o 36.933  0.9396 13.619  0.6845  14.291  1.0706  13.154  0.8904  37.684  1.4204 36.183  1.2304 1.501575       1.879214  
1 1 1 18 14 5  o 26.051  1.0990 6.8399  0.5726  6.7636  0.8090  6.9165  0.8105  25.905  1.5615 26.198  1.5470 -0.2930622     2.198026  
1 1 1 18 14 6  o 22.611  1.2839 5.1802  0.5793  5.4871  0.8114  4.8611  0.8275  23.305  1.7408 21.916  1.8878 1.389206       2.567872  
1 1 1 18 14 7  o 35.649  0.9818 12.793  0.7000  12.622  0.9805  12.971  0.9996  35.407  1.3846 35.892  1.3925 -0.4844475     1.963682  
1 1 1 18 14 8  o 32.591  1.0480 10.679  0.6821  10.059  0.9368  11.379  0.9952  31.587  1.4829 33.595  1.4812 -2.008602      2.095920  
1 1 1 18 14 9  o 22.871  1.3687 5.3223  0.6243  5.6373  0.8706  4.9889  0.8958  23.585  1.8457 22.157  2.0214 1.427309       2.737321  
1 1 1 18 14 10 o 32.549  1.5223 11.012  0.8847  10.315  1.6536  11.291  1.0473  31.667  2.6109 33.431  1.5663 -1.763905      3.044688  
1 1 1 18 14 11 o 42.220  1.6252 18.055  1.3652  16.281  1.8240  20.314  2.0586  39.891  2.2863 44.549  2.3105 -4.657379      3.250417  
1 1 1 18 14 12 f 7.1004  2.1621 -0.0088 0.5490  -0.0221 0.7162  0.0100  0.8548  6.7640  2.9148 7.4369  3.1941 -0.6728296     4.324225  
1 1 1 18 14 13 o 8.3925  2.1923 0.4999  0.5150  0.0438  0.7090  1.0093  0.7492  6.8704  2.9284 9.9147  3.2633 -3.044289      4.384589  
1 1 1 18 14 14 o 15.669  1.7822 2.6042  0.5348  3.2134  0.7650  2.0219  0.7479  17.676  2.1639 13.661  2.8323 4.014679       3.564330  
1 1 1 18 14 15 o 20.359  1.3776 4.2583  0.5602  4.5409  0.7977  3.9832  0.7869  21.040  1.8955 19.678  1.9994 1.362280       2.755113  
1 1 1 18 14 16 f 24.122  1.2574 5.9845  0.5967  7.3920  0.8609  4.6832  0.8278  26.918  1.5992 21.326  1.9409 5.592062       2.514823  
1 1 1 18 14 17 o 8.3625  2.1845 0.4681  0.5324  1.1454  0.7661  -0.1643 0.7403  10.260  3.2967 6.4650  2.8670 3.795039       4.368963  
1 1 1 18 14 18 o 8.7843  1.6749 0.9331  0.2398  1.0019  0.2534  0.3451  0.7405  9.9371  1.2751 7.6314  3.0977 2.305731       3.349895  
1 1 1 18 14 19 o 7.8909  1.9346 0.6063  0.3199  0.6229  0.3537  0.5317  0.7501  7.6210  2.1988 8.1607  3.1836 -0.5397320     3.869121  
1 1 1 18 14 20 o 23.310  1.0401 5.5510  0.4013  5.5459  0.4548  5.5691  0.8533  23.433  0.9703 23.187  1.8400 0.2462692      2.080132  
1 1 1 18 14 21 f 10.680  1.9742 1.3162  0.3880  1.3574  0.4441  1.1833  0.7982  11.195  2.0604 10.164  3.3681 1.031205       3.948361  
1 1 1 18 14 22 o 9.6583  2.0893 0.9414  0.3968  0.7643  0.4582  1.4727  0.7938  8.2668  2.5327 11.050  3.3235 -2.782908      4.178544  
1 1 1 18 14 23 o 8.4532  2.2075 0.7219  0.4355  0.7296  0.4890  0.6925  0.9581  8.1174  2.6363 8.7890  3.5416 -0.6715450     4.415062  
1 1 1 18 14 24 o 9.7367  2.1704 1.1873  0.4578  1.3116  0.5168  0.7349  0.9863  10.688  2.4663 8.7858  3.5721 1.901776       4.340770  
1 1 1 18 14 25 o 10.003  2.2384 0.7122  0.4679  0.2483  0.5270  2.4413  1.0175  6.3070  2.5954 13.699  3.6477 -7.391752      4.476785  
1 1 1 18 14 26 o 7.2815  2.3650 -0.1642 0.5493  -0.3489 0.5958  0.8821  1.4182  5.1548  2.3957 9.4081  4.0785 -4.253363      4.730062  
1 1 1 18 14 27 o 8.1479  2.2893 0.7558  0.5331  0.9423  0.5731  -0.4433 1.4531  8.7377  2.8541 7.5581  3.5802 1.179557       4.578556  
1 1 1 18 14 28 o 7.2963  2.2804 0.2867  0.6502  0.1310  1.0288  0.3902  0.8391  7.2703  3.2934 7.3223  3.1552 -0.5200624E-01 4.560844  
1 1 1 18 14 29 o 13.335  2.1366 2.2097  0.5987  1.1891  0.7735  3.7356  0.9458  9.2446  3.3009 17.425  2.7139 -8.180232      4.273250  
1 1 1 18 14 30 o 10.050  2.3684 1.5066  0.5373  1.4986  0.6268  1.5289  1.0435  10.516  2.8916 9.5842  3.7516 0.9316883      4.736700  
1 1 1 18 15 0  o 28.928  2.0675 8.5562  1.1839  8.5562  1.1839  8.5562  1.1839  28.928  2.0675 28.928  2.0675 0.000000       0.000000  
1 1 1 18 15 1  o 29.519  1.0749 9.0065  0.3863  9.0670  0.4088  8.5015  1.1810  30.088  0.6794 28.951  2.0397 1.136614       2.149870  
1 1 1 18 15 2  o 17.678  1.7795 3.4338  0.4124  3.5120  0.4464  2.9775  1.0780  18.694  1.1940 16.663  3.3527 2.031118       3.558958  
1 1 1 18 15 3  o 8.5898  2.4850 0.1640  0.4433  0.0588  0.4683  1.0696  1.3743  5.7461  2.4113 11.434  4.3458 -5.687438      4.969959  
1 1 1 18 15 4  o 26.617  1.7299 8.1038  0.6428  8.5246  0.7052  6.0365  1.5631  29.120  1.2109 24.114  3.2411 5.005621       3.459886  
1 1 1 18 15 5  o 15.427  1.5307 2.4178  0.4694  2.3865  0.6280  2.4573  0.7064  15.328  2.0486 15.526  2.2749 -0.1976318     3.061399  
1 1 1 18 15 6  o 15.008  1.7730 2.3100  0.4921  1.0463  0.6451  4.0677  0.7608  9.9879  2.9945 20.028  1.8994 -10.04047      3.546074  
1 1 1 18 15 7  o 21.521  1.1863 4.6910  0.5097  4.9810  0.7181  4.3966  0.7235  22.201  1.6173 20.841  1.7359 1.359522       2.372532  
1 1 1 18 15 8  o 20.200  1.2778 4.1829  0.5077  5.0250  0.7163  3.3327  0.7197  22.295  1.6063 18.105  1.9876 4.190363       2.555569  
1 1 1 18 15 9  o 15.481  1.6726 2.5055  0.5009  2.8385  0.7017  2.1594  0.7154  16.686  2.1027 14.276  2.6019 2.409770       3.345290  
1 1 1 18 15 10 o 19.873  1.3447 4.0065  0.5301  3.3505  0.7298  4.7392  0.7713  18.136  2.0120 21.611  1.7844 -3.475718      2.689313  
1 1 1 18 15 11 o 13.164  2.4453 1.8518  0.7265  0.6585  1.0249  3.0568  1.0299  9.5031  3.7184 16.825  3.1767 -7.322209      4.890609  
1 1 1 18 15 12 o 27.628  1.0822 7.7332  0.5980  7.6689  0.8400  7.7993  0.8514  27.513  1.5266 27.744  1.5344 -0.2309723     2.164449  
1 1 1 18 15 13 o 8.9690  2.2528 0.7679  0.5092  0.8859  0.7235  0.6520  0.7168  9.3713  3.2067 8.5667  3.1651 0.8045750      4.505598  
1 1 1 18 15 14 f 20.301  1.3732 4.2389  0.5572  4.2070  0.8010  4.2688  0.7756  20.216  1.9810 20.387  1.9023 -0.1706219     2.746483  
1 1 1 18 15 15 o 28.277  1.0936 8.1516  0.6182  7.9084  0.8761  8.3927  0.8724  27.848  1.5730 28.707  1.5196 -0.8586159     2.187124  
1 1 1 18 15 16 o 8.7762  2.2729 0.7212  0.5227  0.8149  0.7491  0.6323  0.7297  9.0916  3.2483 8.4607  3.1800 0.6308508      4.545722  
1 1 1 18 15 17 o 24.572  1.2175 6.1888  0.5976  6.6187  0.8646  5.7955  0.8270  25.394  1.7023 23.749  1.7411 1.645681       2.435028  
1 1 1 18 15 18 o 23.067  1.2985 5.4968  0.5987  5.3207  0.8513  5.6691  0.8421  22.685  1.8763 23.448  1.7955 -0.7633018     2.597002  
1 1 1 18 15 19 o 20.508  1.5806 4.4692  0.6375  4.7041  0.8446  4.1580  0.9719  21.248  1.9874 19.767  2.4583 1.481134       3.161179  
1 1 1 18 15 20 o 24.144  1.0863 5.3135  0.3680  5.0587  0.3941  7.0513  1.0291  22.381  0.8803 25.907  1.9861 -3.526596      2.172503  
1 1 1 18 15 21 o 14.522  1.8914 2.5303  0.3790  2.6066  0.4129  2.1222  0.9549  15.942  1.2950 13.103  3.5543 2.839261       3.782888  
1 1 1 18 15 22 f 8.1227  2.0950 0.6818  0.3892  0.7336  0.4286  0.4389  0.9283  8.1066  2.4430 8.1388  3.4041 -0.3228283E-01 4.189978  
1 1 1 18 15 23 o 6.3552  1.9437 0.0707  0.3999  -0.0214 0.4636  0.3380  0.7902  5.2655  2.3072 7.4448  3.1286 -2.179328      3.887357  
1 1 1 18 15 24 f 6.2600  1.9509 0.0136  0.4374  -0.0550 0.5218  0.1759  0.8021  5.4518  2.4137 7.0682  3.0657 -1.616381      3.901852  
1 1 1 18 15 25 f 6.5601  1.9627 0.2105  0.4534  0.4424  0.5535  -0.2628 0.7906  6.9704  2.7315 6.1499  2.8190 0.8204646      3.925321  
1 1 1 18 15 26 f 10.048  2.2700 1.4160  0.5457  1.6658  0.6369  0.7257  1.0587  11.623  2.7741 8.4734  3.5940 3.149920       4.540087  
1 1 1 18 15 27 o 7.3618  2.1366 0.4960  0.5120  0.7425  0.5827  -0.3384 1.0721  7.9461  2.8623 6.7776  3.1731 1.168437       4.273284  
1 1 1 18 15 28 o 5.8626  1.9313 -0.2756 0.5439  -0.3647 0.7076  -0.1470 0.8504  5.4528  2.5573 6.2725  2.8948 -0.8196707     3.862583  
1 1 1 18 15 29 f 6.3647  2.1074 -0.3788 0.6964  0.3523  0.9772  -1.1333 0.9926  7.2541  3.2513 5.4753  2.6822 1.778722       4.214846  
1 1 1 18 16 0  o 25.219  2.2741 6.5774  1.1294  6.5774  1.1294  6.5774  1.1294  25.219  2.2741 25.219  2.2741 0.000000       0.000000  
1 1 1 18 16 1  o 14.276  2.5540 2.2241  0.7310  2.0970  1.0327  2.3518  1.0348  13.862  3.6674 14.689  3.5556 -0.8260489     5.108086  
1 1 1 18 16 2  o 14.076  1.9469 2.1512  0.3583  2.1770  0.3830  1.9703  1.0142  14.704  1.3023 13.449  3.6695 1.255860       3.893743  
1 1 1 18 16 3  o 16.360  1.7323 2.5042  0.4144  2.3701  0.4510  3.2328  1.0513  15.328  1.4711 17.392  3.1369 -2.064797      3.464670  
1 1 1 18 16 4  o 19.543  1.5004 3.8937  0.4702  3.8958  0.5268  3.8853  1.0430  19.664  1.3394 19.421  2.6853 0.2432709      3.000821  
1 1 1 18 16 5  o 7.6642  2.2160 0.2887  0.4584  0.2908  0.5156  0.2808  1.0018  6.7297  2.6365 8.5988  3.5625 -1.869125      4.431998  
1 1 1 18 16 6  o 7.3900  2.1601 -0.1863 0.4670  -0.5008 0.5316  0.8769  0.9773  4.7823  2.2381 9.9978  3.6953 -5.215432      4.320260  
1 1 1 18 16 7  o 16.363  1.9721 2.9159  0.5669  3.0668  0.6805  2.5740  1.0245  17.362  1.9598 15.364  3.4230 1.998013       3.944300  
1 1 1 18 16 8  o 28.170  0.9783 8.0101  0.5509  8.2767  0.7774  7.7412  0.7807  28.645  1.3570 27.694  1.4095 0.9516048      1.956545  
1 1 1 18 16 9  o 45.080  0.7934 20.448  0.7153  20.080  1.0041  20.826  1.0192  44.669  1.1239 45.492  1.1202 -0.8235550     1.586821  
1 1 1 18 16 10 o 30.229  0.9612 9.2326  0.5811  9.3458  0.8213  9.1192  0.8223  30.416  1.3501 30.041  1.3687 0.3751831      1.922496  
1 1 1 18 16 11 o 42.807  1.1588 18.647  0.9913  18.308  1.4216  18.967  1.3831  42.412  1.6760 43.202  1.6007 -0.7898788     2.317597  
1 1 1 18 16 12 o 9.0953  2.4273 0.6624  0.5796  0.4891  0.7145  0.9959  0.9913  8.0216  3.1116 10.169  3.7264 -2.147385      4.854663  
1 1 1 18 16 13 o 16.053  1.6458 2.6883  0.5271  2.4668  0.7419  2.9142  0.7491  15.360  2.4151 16.747  2.2364 -1.387008      3.291583  
1 1 1 18 16 14 o 17.526  1.5577 3.1949  0.5455  3.0483  0.7724  3.3408  0.7706  17.108  2.2573 17.945  2.1473 -0.8362179     3.115451  
1 1 1 18 16 15 o 22.986  1.3925 5.5766  0.6251  6.2987  0.8390  4.6759  0.9370  24.792  1.6921 21.180  2.2121 3.612103       2.785053  
1 1 1 18 16 16 o 21.438  1.4510 4.7555  0.6169  4.6293  0.8169  4.9230  0.9411  21.154  1.9309 21.721  2.1664 -0.5673904     2.902017  
1 1 1 18 16 17 o 21.579  1.4836 4.7825  0.6354  4.1823  0.8407  5.5819  0.9702  20.024  2.0993 23.134  2.0969 -3.110237      2.967217  
1 1 1 18 16 18 o 20.318  1.5649 4.3765  0.6306  4.6795  0.8603  4.0248  0.9269  21.164  2.0325 19.473  2.3801 1.690670       3.129820  
1 1 1 18 16 19 o 26.832  1.6435 0.0000  0.0000  ?       ?       7.4538  0.8820  ?       ?      26.832  1.6435 ?              ?         
1 1 1 18 16 20 o 7.4504  2.2059 0.2386  0.5836  -0.3809 0.9213  0.6538  0.7543  6.6127  3.0362 8.2881  3.2008 -1.675393      4.411711  
1 1 1 18 16 21 o 8.0222  1.8895 0.7306  0.3340  0.8244  0.3708  0.3271  0.7688  8.6079  2.1565 7.4364  3.1033 1.171525       3.778987  
1 1 1 18 16 22 o 6.7404  1.9502 0.2844  0.3598  0.2352  0.4082  0.4558  0.7619  5.8135  2.3244 7.6674  3.1321 -1.853933      3.900342  
1 1 1 18 16 23 o 4.7022  1.5804 -0.4972 0.3855  -0.2272 0.4455  -1.3021 0.7691  4.6405  2.1225 4.7640  2.3422 -0.1235433     3.160843  
1 1 1 18 16 24 o 6.2928  1.7519 0.1828  0.3970  0.6678  0.4624  -1.1776 0.7744  7.6975  2.5635 4.8882  2.3886 2.809278       3.503847  
1 1 1 18 16 25 o 6.5172  1.8549 0.2767  0.4236  0.6746  0.4970  -0.7808 0.8102  7.6358  2.6538 5.3986  2.5924 2.237192       3.709846  
1 1 1 18 16 26 o 8.9441  2.3933 0.7420  0.4964  0.4866  0.5569  1.7300  1.0953  7.0186  2.7420 10.869  3.9233 -3.850859      4.786517  
1 1 1 18 16 27 o 6.8281  2.0559 0.3687  0.4804  0.5838  0.5325  -0.5734 1.1142  7.1893  2.7131 6.4668  3.0895 0.7225041      4.111714  
1 1 1 18 16 28 o 7.7898  2.1987 0.7399  0.5111  0.8704  0.5901  0.3480  1.0223  8.1982  2.8876 7.3814  3.3164 0.8167372      4.397362  
1 1 1 18 17 0  o 17.903  3.2979 3.5579  1.0675  3.5579  1.0675  3.5579  1.0675  17.903  3.2979 17.903  3.2979 0.000000       0.000000  
1 1 1 18 17 1  o 34.480  1.2911 12.066  0.8901  12.409  1.2643  11.729  1.2535  34.971  1.8076 33.989  1.8440 0.9825897      2.582165  
1 1 1 18 17 2  o 27.297  1.5076 7.6036  0.8214  8.2447  1.1744  6.9894  1.1494  28.441  2.0646 26.154  2.1974 2.287313       3.015125  
1 1 1 18 17 3  o 32.601  1.0192 10.538  0.4717  10.458  0.5103  11.005  1.2367  32.293  0.7901 32.909  1.8789 -0.6166267     2.038301  
1 1 1 18 17 4  o 16.084  1.8064 2.5671  0.4366  2.4876  0.4810  2.9384  1.0401  15.686  1.5333 16.483  3.2713 -0.7960691     3.612818  
1 1 1 18 17 5  o 27.684  1.1459 7.4266  0.5096  7.2104  0.5669  8.3352  1.1623  26.780  1.0585 28.588  2.0328 -1.807802      2.291897  
1 1 1 18 17 6  o 16.096  1.8570 2.6785  0.4758  2.6443  0.5365  2.8045  1.0299  16.149  1.6611 16.043  3.3219 0.1065636      3.714031  
1 1 1 18 17 7  o 20.201  1.4576 3.9516  0.5132  3.7360  0.5879  4.6415  1.0517  19.208  1.5304 21.195  2.4812 -1.986809      2.915181  
1 1 1 18 17 8  o 16.939  1.8561 3.2078  0.5171  3.3993  0.6027  2.6740  1.0065  18.291  1.6476 15.586  3.3266 2.704794       3.712239  
1 1 1 18 17 9  o 19.040  1.7519 4.2187  0.5329  4.6610  0.6244  3.0321  1.0227  21.441  1.4560 16.638  3.1870 4.803259       3.503847  
1 1 1 18 17 10 o 16.355  1.6334 2.8479  0.5071  2.1463  0.7155  3.5561  0.7188  14.101  2.6346 18.608  1.9315 -4.506819      3.266823  
1 1 1 18 17 11 o 11.985  2.3977 1.3527  0.6401  2.7185  1.0526  0.5511  0.8064  15.513  3.4789 8.4565  3.3004 7.056412       4.795380  
1 1 1 18 17 12 o 20.411  2.2871 5.1558  0.7049  5.6390  0.8047  3.5625  1.4613  23.470  1.7143 17.352  4.2408 6.118473       4.574189  
1 1 1 18 17 13 o 14.423  2.0070 2.2455  0.5546  1.9460  0.7308  2.6522  0.8518  13.283  2.8345 15.562  2.8421 -2.279586      4.013983  
1 1 1 18 17 14 o 17.552  1.6930 3.1827  0.5890  2.7836  0.7744  3.7305  0.9072  16.275  2.3793 18.829  2.4092 -2.554161      3.386003  
1 1 1 18 17 15 o 11.760  2.2482 1.4102  0.5716  2.4899  0.9093  0.7052  0.7348  14.861  3.1549 8.6597  3.2036 6.201037       4.496308  
1 1 1 18 17 16 o 9.3969  2.1396 0.8340  0.5600  -0.3182 0.8646  1.6664  0.7349  6.6610  3.0182 12.133  3.0336 -5.471886      4.279242  
1 1 1 18 17 17 o 15.408  2.0063 2.5308  0.5960  3.1546  0.9617  2.1417  0.7595  17.008  2.8272 13.809  2.8474 3.199018       4.012579  
1 1 1 18 17 18 o 9.3383  2.3854 0.9439  0.5836  0.5970  0.9267  1.1718  0.7512  8.6041  3.4765 10.073  3.2672 -1.468463      4.770815  
1 1 1 18 17 19 o 14.473  2.1804 2.3500  0.6043  3.2279  0.9758  1.8039  0.7697  16.641  3.0454 12.306  3.1213 4.334880       4.360863  
1 1 1 18 17 20 o 28.507  1.1512 8.4837  0.6547  8.0578  0.9421  8.8817  0.9106  27.764  1.6966 29.250  1.5566 -1.485434      2.302488  
1 1 1 18 17 21 o 6.4712  2.0298 -0.1606 0.5522  -0.7863 0.8227  0.3523  0.7448  5.5911  2.6673 7.3513  3.0603 -1.760203      4.059554  
1 1 1 18 17 22 o 17.687  1.2513 2.9886  0.3490  2.7973  0.3840  3.8954  0.8360  16.511  1.1629 18.863  2.2161 -2.351994      2.502669  
1 1 1 18 17 23 o 6.8832  1.9760 0.2769  0.3586  0.1585  0.4043  0.7132  0.7764  5.4799  2.2663 8.2865  3.2376 -2.806632      3.952006  
1 1 1 18 17 24 o 7.2858  1.9901 0.5534  0.3892  0.6233  0.4468  0.3332  0.7927  7.3855  2.5200 7.1862  3.0807 0.1993260      3.980140  
1 1 1 18 17 25 o 9.5236  1.8054 1.2419  0.4189  1.6517  0.4899  0.1273  0.8078  12.252  1.9993 6.7955  3.0066 5.456198       3.610707  
1 1 1 18 17 26 o 6.3418  1.9724 0.1531  0.4828  0.4381  0.5386  -1.0138 1.0898  6.7085  2.6742 5.9752  2.9000 0.7332931      3.944762  
1 1 1 18 17 27 o 8.7400  2.6304 0.6045  0.5217  0.4007  0.5508  2.3845  1.6278  6.5594  2.6686 10.921  4.5338 -4.361315      5.260849  
1 1 1 18 18 0  o 13.177  4.4304 2.3101  1.0401  2.3101  1.0401  2.3101  1.0401  13.177  4.4304 13.177  4.4304 0.000000       0.000000  
1 1 1 18 18 1  o 16.144  2.3572 2.8489  0.7361  3.0692  1.0509  2.6367  1.0315  16.806  3.2421 15.482  3.4225 1.323852       4.714324  
1 1 1 18 18 2  o 20.663  1.8743 4.4596  0.7658  5.2255  1.0865  3.7035  1.0796  22.502  2.4143 18.824  2.8676 3.677864       3.748646  
1 1 1 18 18 3  o 22.980  1.2936 5.5068  0.3767  5.5460  0.4011  5.2138  1.0970  23.502  0.8534 22.458  2.4423 1.043577       2.587105  
1 1 1 18 18 4  o 34.952  0.9956 11.992  0.5233  11.807  0.5727  12.927  1.2874  34.292  0.8351 35.612  1.8076 -1.320515      1.991136  
1 1 1 18 18 5  o 10.949  2.2130 1.2463  0.4349  1.2298  0.4830  1.3172  0.9998  10.714  2.3194 11.184  3.7696 -0.4695206     4.426028  
1 1 1 18 18 6  o 42.495  0.9345 18.021  0.6555  17.832  0.7397  18.710  1.4146  42.121  0.8780 42.869  1.6499 -0.7480545     1.868999  
1 1 1 18 18 7  o 24.693  1.3174 6.3950  0.5371  6.5181  0.6114  5.9787  1.1244  25.400  1.2035 23.986  2.3438 1.413540       2.634723  
1 1 1 18 18 8  o 28.030  1.6049 8.4432  0.6094  8.5557  0.6577  7.7609  1.6195  29.110  1.1297 26.951  3.0045 2.158197       3.209823  
1 1 1 18 18 9  o 24.970  1.7021 6.3707  0.5953  6.3109  0.6430  6.7293  1.5744  24.959  1.2882 24.981  3.1511 -0.2258682E-01 3.404240  
1 1 1 18 18 10 o 7.3083  2.2972 0.0246  0.5348  0.1158  0.5849  -0.4396 1.3198  6.4146  2.6935 8.2021  3.7220 -1.787509      4.594404  
1 1 1 18 18 11 o 26.952  1.8663 7.7861  0.9554  8.0333  1.1936  7.3452  1.5939  27.808  2.1462 26.095  3.0540 1.712854       3.732654  
1 1 1 18 18 12 o 11.806  2.7304 0.7130  0.8151  3.3560  1.5023  -0.3896 0.9703  16.604  4.4373 7.0069  3.1828 9.597223       5.460791  
1 1 1 18 18 13 f 8.2348  2.3676 0.2678  0.6300  -0.2100 0.8336  0.9043  0.9621  6.7479  3.0142 9.7217  3.6518 -2.973774      4.735104  
1 1 1 18 18 14 o 12.776  2.1989 1.7690  0.5539  2.4014  0.8817  1.3567  0.7120  14.588  3.1136 10.964  3.1057 3.623881       4.397735  
1 1 1 18 18 15 o 12.820  2.2313 1.7847  0.5659  2.4992  0.9085  1.3316  0.7235  14.815  3.1595 10.825  3.1516 3.989938       4.462662  
1 1 1 18 18 16 o 6.2945  1.9964 -0.2150 0.5222  -0.0276 0.7673  -0.3767 0.7126  6.7471  2.9622 5.8419  2.6772 0.9052067      3.992731  
1 1 1 18 18 17 o 11.788  2.3686 1.6423  0.5844  1.3798  0.7787  1.9809  0.8843  10.773  3.3020 12.804  3.3967 -2.030982      4.737171  
1 1 1 18 18 18 o 14.195  2.0100 2.3307  0.5577  1.9513  0.8083  2.6756  0.7705  12.764  3.1753 15.627  2.4654 -2.862899      4.020042  
1 1 1 18 18 19 o 9.1747  2.3347 0.9354  0.5506  0.7881  0.7988  1.0687  0.7601  8.7478  3.3166 9.6016  3.2868 -0.8537388     4.669358  
1 1 1 18 18 20 f 11.262  2.2852 1.5354  0.5709  2.1986  0.8306  0.9415  0.7860  13.445  3.1421 9.0787  3.3189 4.366704       4.570325  
1 1 1 18 18 21 o 20.066  1.5295 4.3760  0.6033  5.4559  0.8814  3.4239  0.8276  22.542  1.9550 17.589  2.3527 4.953001       3.058964  
1 1 1 18 18 22 o 10.509  1.7857 1.3465  0.2711  1.3799  0.2884  1.0944  0.7935  11.563  1.2472 9.4557  3.3466 2.106858       3.571437  
1 1 1 18 18 23 o 6.2629  1.8986 0.0668  0.3403  -0.0701 0.3776  0.6580  0.7848  4.5674  2.0348 7.9584  3.2059 -3.390984      3.797122  
1 1 1 18 18 24 o 8.6944  2.0956 0.8167  0.3807  0.6986  0.4315  1.2320  0.8092  7.7244  2.4733 9.6644  3.3836 -1.940016      4.191160  
1 1 1 18 18 25 o 7.8247  1.9990 0.7645  0.4091  0.9206  0.4686  0.2641  0.8390  8.6474  2.5424 7.0020  3.0854 1.645455       3.997927  
1 1 1 18 18 26 o 9.8065  2.1629 1.5319  0.5361  1.7934  0.5705  -0.4424 1.5674  12.176  2.4286 7.4373  3.5797 4.738477       4.325784  
1 1 1 18 18 27 o 9.0986  2.6589 0.8920  0.5135  0.7168  0.5382  2.6660  1.7131  7.5097  2.7464 10.688  4.5536 -3.177898      5.317711  
1 1 1 18 19 0  o 9.3372  4.5616 1.3777  0.9974  1.3777  0.9974  1.3777  0.9974  9.3372  4.5616 9.3372  4.5616 0.000000       0.000000  
1 1 1 18 19 1  o 7.0290  2.2515 -0.4103 0.6845  -0.4932 0.9815  -0.3318 0.9550  6.9552  3.1704 7.1029  3.1976 -0.1477156     4.502912  
1 1 1 18 19 2  f 10.873  2.5002 1.1156  0.7106  0.0855  1.0105  2.1234  0.9995  8.0614  3.4679 13.684  3.6025 -5.622334      5.000452  
1 1 1 18 19 3  o 6.9625  1.8634 0.4380  0.2853  0.5296  0.2983  -0.5441 0.9767  7.0754  2.0121 6.8496  3.1370 0.2258101      3.726869  
1 1 1 18 19 4  o 17.903  1.6075 3.2506  0.3990  3.2192  0.4299  3.4454  1.0708  17.843  1.2048 17.962  2.9807 -0.1186161     3.214945  
1 1 1 18 19 5  o 7.8113  2.4045 0.0755  0.4254  0.0169  0.4466  0.6473  1.3951  5.4275  2.3192 10.195  4.2127 -4.767537      4.808909  
1 1 1 18 19 6  o 9.9446  2.5737 0.8395  0.4669  0.8120  0.4924  1.0849  1.4720  8.7074  2.6171 11.182  4.4324 -2.474459      5.147363  
1 1 1 18 19 7  o 12.200  2.6074 1.3323  0.4939  1.2137  0.5246  2.2604  1.4673  10.549  2.5177 13.852  4.5667 -3.302828      5.214760  
1 1 1 18 19 8  o 11.211  2.3492 1.1729  0.4893  0.9546  0.5528  1.9628  1.0515  9.3745  2.7632 13.048  3.7999 -3.673114      4.698345  
1 1 1 18 19 9  o 28.570  1.2271 8.4216  0.6359  8.4896  0.7570  8.2589  1.1717  28.923  1.3087 28.217  2.0762 0.7064190      2.454199  
1 1 1 18 19 10 o 34.024  1.1277 12.019  0.6985  12.289  0.8370  11.398  1.2680  34.829  1.2015 33.218  1.9086 1.610851       2.255338  
1 1 1 18 19 11 o 24.607  1.5777 6.3319  0.7737  6.2679  1.0496  6.4080  1.1451  24.515  2.1408 24.699  2.3181 -0.1847172     3.155399  
1 1 1 18 19 12 o 19.447  2.5247 4.3519  0.8822  4.1563  1.5704  4.4420  1.0663  18.485  4.3210 20.408  2.6124 -1.922840      5.049329  
1 1 1 18 19 13 o 13.826  2.1695 2.3028  0.5528  2.5592  0.6584  1.6894  1.0181  15.641  2.1046 12.011  3.7944 3.630555       4.338959  
1 1 1 18 19 14 o 12.443  1.9589 2.1272  0.5555  3.0581  0.6695  0.0698  0.9953  17.110  1.9565 7.7767  3.3943 9.333521       3.917778  
1 1 1 18 19 15 o 8.3460  2.2985 0.6323  0.5518  0.8099  0.6700  0.2580  0.9726  8.7148  3.0761 7.9773  3.4160 0.7374539      4.596920  
1 1 1 18 19 16 o 9.8922  2.4322 0.9928  0.5626  0.6805  0.6808  1.6657  0.9992  8.2293  3.0757 11.555  3.7686 -3.325789      4.864367  
1 1 1 18 19 17 o 11.528  2.2651 1.6008  0.5472  1.3273  0.7769  1.8700  0.7708  10.515  3.3137 12.542  3.0891 -2.027458      4.530286  
1 1 1 18 19 18 o 16.782  1.7130 3.0672  0.5707  3.6143  0.8411  2.6005  0.7768  18.229  2.3070 15.336  2.5328 2.893003       3.425990  
1 1 1 18 19 19 o 12.777  2.1968 1.9824  0.5579  2.3144  0.8167  1.6921  0.7638  13.855  3.0309 11.700  3.1809 2.154330       4.393674  
1 1 1 18 19 20 o 7.2919  2.1661 0.3120  0.5431  0.0534  0.7923  0.5412  0.7458  6.7862  2.9932 7.7976  3.1319 -1.011372      4.332255  
1 1 1 18 19 21 o 10.805  2.3293 1.4944  0.5796  0.9513  0.8384  1.9917  0.8022  9.0105  3.4032 12.599  3.1813 -3.588168      4.658618  
1 1 1 18 19 22 o 21.239  1.4980 4.9612  0.6276  6.1839  0.9387  3.9727  0.8440  23.716  1.9790 18.762  2.2493 4.953323       2.995913  
1 1 1 18 19 23 o 8.0430  2.0042 0.4909  0.3036  0.3413  0.3277  1.3995  0.8074  5.8611  2.1429 10.225  3.3875 -4.363821      4.008395  
1 1 1 18 19 24 o 7.4782  2.3906 0.6662  0.4032  0.6662  0.4032  ?       ?       7.4782  2.3906 ?       ?      ?              ?         
1 1 1 18 19 25 o 4.7471  1.6570 -0.6761 0.4144  -0.5971 0.4572  -1.0401 0.9813  3.9158  1.8949 5.5785  2.7188 -1.662653      3.313982  
1 1 1 18 19 26 o 5.7843  1.8951 -0.0642 0.4833  0.1813  0.5338  -1.1788 1.1375  5.7900  2.5060 5.7786  2.8434 0.1139355E-01  3.790170  
1 1 1 18 20 0  o 8.9307  4.5563 1.2807  1.0145  1.2807  1.0145  1.2807  1.0145  8.9307  4.5563 8.9307  4.5563 0.000000       0.000000  
1 1 1 18 20 1  o 18.569  1.9930 3.6725  0.7400  3.7345  1.0418  3.6093  1.0512  18.743  2.7793 18.395  2.8574 0.3478336      3.986079  
1 1 1 18 20 2  o 6.5914  2.2278 -1.1945 0.7868  -0.9546 0.9580  -1.6918 1.3791  6.1843  2.9195 6.9986  3.3659 -0.8143296     4.455638  
1 1 1 18 20 3  o 9.4077  2.7369 0.3791  0.7979  -0.0048 0.9801  1.1333  1.3739  7.7377  3.3728 11.078  4.3112 -3.340011      5.473750  
1 1 1 18 20 4  o 7.2194  2.2276 0.2343  0.3618  0.2829  0.3744  -0.4497 1.4058  6.0010  2.2720 8.4378  3.8323 -2.436801      4.455147  
1 1 1 18 20 5  o 41.702  0.9603 17.745  0.6130  17.790  0.6773  17.538  1.4417  42.062  0.8051 41.342  1.7437 0.7197151      1.920571  
1 1 1 18 20 6  o 7.2766  1.9106 0.3594  0.4504  0.8545  0.5056  -1.5431 0.9910  8.8873  2.6481 5.6660  2.7548 3.221215       3.821151  
1 1 1 18 20 7  o 18.664  1.6948 3.7283  0.5241  3.7850  0.5977  3.5398  1.0897  19.245  1.5529 18.083  3.0129 1.161905       3.389614  
1 1 1 18 20 8  o 40.751  1.0126 17.251  0.7317  17.662  0.8621  16.192  1.3836  41.820  1.0307 39.681  1.7434 2.138863       2.025293  
1 1 1 18 20 9  o 12.983  2.1295 2.0771  0.5115  2.3449  0.5948  1.3165  1.0023  15.034  1.9781 10.933  3.7717 4.100895       4.258945  
1 1 1 18 20 10 o 36.965  1.0382 13.822  0.6662  13.685  0.7692  14.234  1.3326  36.793  1.0454 37.137  1.7942 -0.3439789     2.076485  
1 1 1 18 20 11 o 8.6933  2.4273 0.5932  0.6035  0.4921  0.7579  0.7685  0.9975  8.0326  3.1816 9.3541  3.6667 -1.321479      4.854658  
1 1 1 18 20 12 o 26.848  1.5442 7.6068  0.8287  7.9758  1.1860  7.2547  1.1584  27.502  2.1562 26.194  2.2113 1.307669       3.088496  
1 1 1 18 20 13 o 12.560  2.3370 1.7682  0.5555  1.6032  0.6598  2.1697  1.0294  11.833  2.8234 13.287  3.7249 -1.453779      4.674032  
1 1 1 18 20 14 o 9.2344  2.3951 0.8218  0.5421  0.6112  0.6473  1.3163  0.9918  7.9419  2.9930 10.527  3.7400 -2.584936      4.790162  
1 1 1 18 20 15 o 11.609  2.3396 1.6778  0.5602  1.8022  0.6751  1.4031  1.0037  12.490  2.7756 10.727  3.7672 1.762589       4.679300  
1 1 1 18 20 16 o 9.9830  2.4284 1.1741  0.5709  1.2275  0.6889  1.0569  1.0201  10.183  3.1028 9.7829  3.7366 0.4003353      4.856894  
1 1 1 18 20 17 o 27.337  1.3170 7.9811  0.6645  8.0655  0.8038  7.7986  1.1812  27.887  1.4412 26.787  2.2047 1.100187       2.633970  
1 1 1 18 20 18 o 8.5649  2.3708 0.7616  0.5742  0.8091  0.7038  0.6670  0.9931  8.5285  3.1384 8.6013  3.5542 -0.7277584E-01 4.741567  
1 1 1 18 20 19 o 16.322  2.0543 3.0155  0.6153  2.7908  0.7449  3.4981  1.0915  15.871  2.3467 16.773  3.3725 -0.9014254     4.108611  
1 1 1 18 20 20 o 6.3692  2.0717 -0.2261 0.5725  -0.2642 0.6964  -0.1466 1.0056  5.7448  2.6385 6.9936  3.1947 -1.248801      4.143409  
1 1 1 18 20 21 o 6.9914  2.1987 -0.3886 0.6331  -1.2040 0.7943  1.0320  1.0484  4.8725  2.3907 9.1104  3.6908 -4.237837      4.397455  
1 1 1 18 20 22 o 7.2754  2.2020 0.3562  0.5694  0.4936  0.8417  0.2402  0.7732  7.6366  3.2200 6.9141  3.0046 0.7224569      4.404068  
1 1 1 18 20 23 o 6.8337  2.1544 0.0301  0.6359  0.6521  0.8574  -0.7304 0.9480  7.8374  3.2743 5.8301  2.8007 2.007221       4.308748  
1 1 1 18 20 24 o 6.8808  2.0690 0.2885  0.3526  0.1973  0.3780  0.8993  0.9781  5.3446  2.1986 8.4169  3.5056 -3.072338      4.138017  
1 1 1 18 20 25 o 6.8741  1.8774 0.5511  0.3949  0.7782  0.4488  -0.2285 0.8315  7.8177  2.5243 5.9305  2.7797 1.887135       3.754834  
1 1 1 18 21 0  o 5.2911  3.7038 -1.0013 1.3825  -1.0013 1.3825  -1.0013 1.3825  5.2911  3.7038 5.2911  3.7038 0.000000       0.000000  
1 1 1 18 21 1  o 9.0393  2.8176 -0.0234 0.9978  0.3592  1.4366  -0.3799 1.3869  9.6579  4.1442 8.4206  3.8187 1.237307       5.635267  
1 1 1 18 21 2  o 8.4773  2.5259 0.3015  0.7323  0.1920  1.0498  0.4054  1.0221  8.2987  3.5511 8.6560  3.5931 -0.3573294     5.051814  
1 1 1 18 21 3  o 12.924  2.7762 2.0586  0.8416  0.9267  1.4344  2.6530  1.0394  10.655  4.3169 15.192  3.4919 -4.536710      5.552343  
1 1 1 18 21 4  o 21.118  1.4786 5.1757  0.4029  5.3793  0.4347  3.9347  1.0731  23.097  0.9410 19.139  2.8034 3.958277       2.957138  
1 1 1 18 21 5  f 7.9564  2.1967 0.4516  0.4054  0.4053  0.4455  0.6743  0.9773  6.7741  2.4966 9.1387  3.6151 -2.364684      4.393377  
1 1 1 18 21 6  o 10.146  2.2830 0.8302  0.4255  0.6174  0.4681  1.8424  1.0209  7.7408  2.5793 12.551  3.7677 -4.810468      4.566011  
1 1 1 18 21 7  o 5.8968  2.4880 0.0863  0.5030  0.0863  0.5030  ?       ?       5.8968  2.4880 ?       ?      ?              ?         
1 1 1 18 21 8  o 10.706  2.1281 1.4419  0.4823  1.7112  0.5498  0.5416  1.0051  12.577  2.2685 8.8344  3.6012 3.742674       4.256136  
1 1 1 18 21 9  o 15.510  1.8962 2.3403  0.5085  2.0301  0.5828  3.3307  1.0413  13.907  2.0952 17.114  3.1611 -3.207364      3.792394  
1 1 1 18 21 10 o 11.055  2.0137 1.6134  0.5127  2.1236  0.5953  0.1470  1.0092  14.187  2.0979 7.9235  3.4378 6.263622       4.027386  
1 1 1 18 21 11 o 23.689  1.5328 5.9032  0.6924  5.7255  0.8546  6.2428  1.1812  23.389  1.8270 23.990  2.4618 -0.6016865     3.065669  
1 1 1 18 21 12 o 13.960  2.5601 2.4494  0.7487  1.6731  1.0693  3.1961  1.0488  11.552  3.8985 16.368  3.3194 -4.815812      5.120230  
1 1 1 18 21 13 o 25.428  1.3552 6.8699  0.6184  6.9153  0.7324  6.7571  1.1544  25.892  1.4142 24.964  2.3121 0.9277897      2.710356  
1 1 1 18 21 14 o 7.8218  2.2178 0.4940  0.5401  0.7584  0.6431  -0.1388 0.9949  8.4135  3.0092 7.2302  3.2588 1.183296       4.435695  
1 1 1 18 21 15 o 8.3008  2.3371 0.6420  0.5573  0.7161  0.6615  0.4609  1.0342  8.2420  3.0415 8.3596  3.5492 -0.1176796     4.674132  
1 1 1 18 21 16 o 17.621  1.9279 3.5891  0.6031  3.6284  0.7281  3.5033  1.0765  18.367  1.9819 16.875  3.3075 1.492523       3.855892  
1 1 1 18 21 17 o 7.0313  2.1884 0.1112  0.5644  0.0924  0.6870  0.1501  0.9900  6.4959  2.8277 7.5667  3.3407 -1.070829      4.376728  
1 1 1 18 21 18 o 10.852  2.3320 1.6026  0.5984  1.9939  0.7232  0.7531  1.0656  12.873  2.8814 8.8308  3.6674 4.042439       4.663927  
1 1 1 18 21 19 o 8.6237  2.4102 0.8435  0.5941  0.8183  0.7286  0.8936  1.0265  8.3794  3.1702 8.8679  3.6312 -0.4885769     4.820374  
1 1 1 18 21 20 o 11.058  2.5427 1.5282  0.6128  1.1427  0.7393  2.3744  1.0954  9.3976  3.2395 12.718  3.9201 -3.320802      5.085455  
1 1 1 18 21 21 o 8.6362  2.4532 0.7040  0.6014  0.3551  0.7137  1.5592  1.1173  6.9822  2.9556 10.290  3.9163 -3.308025      4.906428  
1 1 1 18 21 22 o 8.7528  2.2188 0.8350  0.7238  1.9131  0.8183  -3.0381 1.5511  11.694  3.3350 5.8120  2.9276 5.881660       4.437683  
1 1 1 18 21 23 o 7.4149  2.4740 -0.3567 0.7136  -0.8354 0.7950  1.6302  1.6196  5.1349  2.4873 9.6949  4.2775 -4.560028      4.948086  
1 1 1 18 22 0  o 7.9474  4.8414 0.8598  1.4157  0.8598  1.4157  0.8598  1.4157  7.9474  4.8414 7.9474  4.8414 0.000000       0.000000  
1 1 1 18 22 1  f 8.0338  3.4633 0.0000  0.0000  ?       ?       0.1474  1.0119  ?       ?      8.0338  3.4633 ?              ?         
1 1 1 18 22 2  o 22.549  2.4653 0.0000  0.0000  ?       ?       5.4094  1.1118  ?       ?      22.549  2.4653 ?              ?         
1 1 1 18 22 3  o 7.8915  2.5118 -0.2133 0.8226  -0.9389 1.4363  0.1410  1.0035  7.8024  3.6564 7.9806  3.4448 -0.1782293     5.023528  
1 1 1 18 22 4  o 11.339  2.0421 1.4138  0.3552  1.4232  0.3805  1.3495  0.9901  11.762  1.6176 10.917  3.7503 0.8449297      4.084273  
1 1 1 18 22 5  o 7.4843  2.0800 0.4620  0.3873  0.5300  0.4230  0.1098  0.9627  7.2158  2.4520 7.7529  3.3606 -0.5371547     4.160082  
1 1 1 18 22 6  o 10.524  2.0049 1.4315  0.4350  1.6738  0.4823  0.3745  1.0071  12.661  1.9044 8.3874  3.5287 4.274042       4.009799  
1 1 1 18 22 7  o 10.494  2.2865 1.1530  0.4518  1.0622  0.5052  1.5155  1.0094  9.7190  2.5623 11.268  3.7876 -1.549234      4.572945  
1 1 1 18 22 8  o 23.359  1.4578 6.0598  0.5428  6.2801  0.6146  5.2788  1.1572  24.793  1.2394 21.925  2.6391 2.868481       2.915654  
1 1 1 18 22 9  o 30.719  1.1809 9.9512  0.6114  10.065  0.7010  9.5910  1.2494  31.432  1.1152 30.005  2.0819 1.426403       2.361804  
1 1 1 18 22 10 o 26.162  1.3157 7.2809  0.5929  7.3538  0.6870  7.0681  1.1741  26.775  1.2829 25.550  2.2976 1.224991       2.631494  
1 1 1 18 22 11 o 7.5832  2.2973 0.2472  0.6037  0.2137  0.7583  0.3053  0.9975  7.1292  3.0333 8.0372  3.4511 -0.9079390     4.594679  
1 1 1 18 22 12 o 19.148  2.1896 4.2966  0.8031  3.5337  1.1490  5.0252  1.1230  17.030  3.4938 21.267  2.6401 -4.237629      4.379174  
1 1 1 18 22 13 o 13.795  2.2494 2.1140  0.5568  1.8574  0.6510  2.8133  1.0749  12.693  2.6509 14.897  3.6348 -2.204681      4.498731  
1 1 1 18 22 14 o 6.7734  2.0785 0.0911  0.5422  0.4594  0.6484  -0.7655 0.9888  7.3303  2.9301 6.2165  2.9488 1.113877       4.156998  
1 1 1 18 22 15 o 9.5829  2.4098 0.8194  0.5552  0.3749  0.6554  1.9481  1.0444  7.1033  2.9039 12.062  3.8464 -4.959094      4.819509  
1 1 1 18 22 16 o 11.718  2.4480 1.6778  0.5796  1.5001  0.6973  2.0750  1.0425  11.044  3.0559 12.392  3.8252 -1.347886      4.895960  
1 1 1 18 22 17 o 8.4543  2.3810 0.7680  0.5806  0.7973  0.6969  0.7014  1.0499  8.3414  3.1130 8.5673  3.6036 -0.2258549     4.761965  
1 1 1 18 22 18 o 8.9092  2.4493 0.8452  0.5898  0.5403  0.7091  1.5296  1.0623  7.4833  3.0338 10.335  3.8462 -2.851842      4.898677  
1 1 1 18 22 19 o 9.9963  2.4287 1.3869  0.6117  1.6266  0.7356  0.8498  1.1011  11.193  3.1524 8.7999  3.6954 2.392875       4.857332  
1 1 1 18 22 20 o 6.7589  2.3005 -0.4226 0.6530  -0.5638 0.7179  0.2539  1.5715  5.2424  2.4986 8.2754  3.8633 -3.033040      4.600939  
1 1 1 18 22 21 o 6.4899  2.1884 -0.3277 0.7021  -0.0668 0.7832  -1.3960 1.5848  6.1941  2.8258 6.7857  3.3425 -0.5915861     4.376885  
1 1 1 18 22 22 o 8.3942  2.4892 0.7803  0.6608  0.4177  0.7971  1.5774  1.1818  7.0687  3.0609 9.7197  3.9264 -2.651033      4.978493  
1 1 1 18 23 0  o 10.424  4.8199 1.8003  1.1006  1.8003  1.1006  1.8003  1.1006  10.424  4.8199 10.424  4.8199 0.000000       0.000000  
1 1 1 18 23 1  o 12.132  2.8045 1.9094  0.8267  2.3392  1.0151  1.0627  1.4248  13.815  3.6274 10.449  4.2782 3.366364       5.609005  
1 1 1 18 23 2  o 10.691  2.9005 1.1380  0.8249  0.7690  1.0012  1.9178  1.4553  9.1459  3.6460 12.237  4.5120 -3.090740      5.800978  
1 1 1 18 23 3  o 12.788  2.8434 1.6383  0.8516  0.6109  1.0433  3.6898  1.4742  8.8513  3.6486 16.726  4.3621 -7.874300      5.686880  
1 1 1 18 23 4  o 4.7083  1.6127 -0.4502 0.3483  -0.2504 0.3720  -1.8694 0.9916  4.1622  1.9185 5.2544  2.5928 -1.092266      3.225400  
1 1 1 18 23 5  f 6.3931  1.9773 0.1223  0.4077  0.2474  0.4457  -0.5175 1.0081  6.0575  2.4261 6.7286  3.1230 -0.6711287     3.954640  
1 1 1 18 23 6  o 11.319  2.0962 1.6196  0.4506  1.7666  0.5042  1.0358  1.0046  12.912  1.9524 9.7263  3.7101 3.185976       4.192417  
1 1 1 18 23 7  o 6.8069  2.1007 -0.4542 0.4498  -0.8008 0.5011  0.9821  1.0201  4.0167  1.9547 9.5971  3.7190 -5.580449      4.201396  
1 1 1 18 23 8  o 17.466  1.7090 2.8914  0.5073  2.5383  0.5691  4.2586  1.1198  15.527  1.8326 19.406  2.8851 -3.878299      3.417961  
1 1 1 18 23 9  o 7.4166  2.1650 0.3865  0.4972  0.5463  0.5718  -0.1095 1.0072  7.5210  2.8171 7.3121  3.2883 0.2089090      4.330026  
1 1 1 18 23 10 o 10.116  2.1840 1.3196  0.5145  1.6216  0.5999  0.4796  1.0005  11.889  2.5947 8.3422  3.5138 3.546820       4.367948  
1 1 1 18 23 11 o 9.8385  2.5679 0.9653  0.7533  -0.0673 1.0667  1.9927  1.0640  7.4451  3.3641 12.232  3.8806 -4.786688      5.135743  
1 1 1 18 23 12 o 25.994  1.6699 7.4567  0.8654  8.3027  1.2626  6.7068  1.1886  27.445  2.3002 24.543  2.4214 2.901136       3.339788  
1 1 1 18 23 13 f 14.024  2.4330 2.4389  0.6587  2.2906  0.8256  2.6988  1.0927  13.734  3.0818 14.314  3.7658 -0.5799084     4.866094  
1 1 1 18 23 14 o 11.599  1.9498 1.9359  0.5690  2.7923  0.6742  -0.1840 1.0607  16.011  2.1055 7.1871  3.2822 8.823433       3.899506  
1 1 1 18 23 15 o 6.5617  2.1063 -0.0532 0.5590  0.0271  0.6604  -0.2565 1.0501  6.1692  2.7254 6.9543  3.2122 -0.7850661     4.212613  
1 1 1 18 23 16 o 6.1877  2.0387 -0.2979 0.5561  -0.3903 0.6603  -0.0725 1.0317  5.3179  2.4898 7.0576  3.2289 -1.739628      4.077322  
1 1 1 18 23 17 o 6.7495  2.1300 0.0958  0.5728  0.3066  0.6789  -0.4247 1.0669  6.8158  2.8838 6.6833  3.1354 0.1324978      4.259945  
1 1 1 18 23 18 o 8.3766  2.6129 0.2679  0.6339  -0.0486 0.6918  1.9267  1.5837  6.0206  2.7153 10.733  4.4649 -4.712118      5.225752  
1 1 1 18 23 19 o 15.816  2.7578 3.6132  0.7376  3.4903  0.8127  4.1872  1.7567  17.280  2.3517 14.351  4.9891 2.929156       5.515593  
1 1 1 18 23 20 o 10.147  2.6246 1.6635  0.7148  1.8205  0.7926  0.9795  1.6545  11.367  3.2953 8.9264  4.0859 2.440719       5.249156  
1 1 1 18 23 21 o 7.3398  2.1254 0.4664  0.6056  1.1444  0.7148  -1.2576 1.1398  8.9418  3.1752 5.7378  2.8262 3.204012       4.250768  
1 1 1 18 24 0  o 7.9021  4.4225 1.0644  1.0347  1.0644  1.0347  1.0644  1.0347  7.9021  4.4225 7.9021  4.4225 0.000000       0.000000  
1 1 1 18 24 1  o 8.9288  2.5474 0.7228  0.7019  0.7657  0.9851  0.6787  1.0004  9.0183  3.6089 8.8392  3.5963 0.1791191      5.094831  
1 1 1 18 24 2  o 10.874  2.7328 1.4494  0.7490  1.4667  1.0570  1.4319  1.0614  10.920  3.8629 10.827  3.8667 0.9335995E-01  5.465618  
1 1 1 18 24 3  o 16.844  2.3421 3.3409  0.7709  2.5600  1.0471  4.2654  1.1393  14.313  3.6466 19.376  2.9399 -5.063191      4.684106  
1 1 1 18 24 4  f 7.8440  2.1691 0.5780  0.3566  0.6421  0.3693  -0.3027 1.3688  7.6229  2.2617 8.0652  3.7020 -0.4422355     4.338254  
1 1 1 18 24 5  o 15.088  2.3801 2.7830  0.4287  2.7969  0.4483  2.6353  1.4641  16.479  1.3603 13.698  4.5617 2.780531       4.760243  
1 1 1 18 24 6  o 11.661  2.4126 1.5983  0.4550  1.6100  0.4782  1.4859  1.4786  12.302  1.9435 11.020  4.4165 1.282553       4.825176  
1 1 1 18 24 7  o 13.767  2.1061 2.1111  0.4880  2.0099  0.5520  2.4729  1.0439  13.687  2.0165 13.847  3.6982 -0.1605053     4.212208  
1 1 1 18 24 8  o 9.3880  2.3406 1.0394  0.5148  1.0793  0.5952  0.9207  1.0257  9.5223  2.8807 9.2537  3.6899 0.2686386      4.681220  
1 1 1 18 24 9  o 7.9281  2.2988 0.4446  0.5210  0.2847  0.6065  0.8954  1.0180  6.6953  2.7727 9.1609  3.6675 -2.465648      4.597689  
1 1 1 18 24 10 o 17.941  1.7343 3.4635  0.5369  3.3379  0.6173  3.8537  1.0880  17.761  1.7379 18.121  3.0019 -0.3606796     3.468653  
1 1 1 18 24 11 o 18.945  2.2344 4.3423  0.8027  3.1446  1.1169  5.6216  1.1543  15.601  3.6421 22.289  2.5895 -6.687061      4.468843  
1 1 1 18 24 12 o 15.074  2.1208 2.5942  0.5587  2.4296  0.6493  3.0640  1.0969  14.860  2.1847 15.287  3.6357 -0.4276609     4.241605  
1 1 1 18 24 13 o 12.931  2.1353 2.4820  0.5784  3.0621  0.6808  0.9757  1.0969  16.702  2.0381 9.1612  3.7529 7.540394       4.270607  
1 1 1 18 24 14 o 8.4748  2.4128 0.6639  0.5666  0.4042  0.6613  1.3803  1.0985  7.0119  2.8991 9.9377  3.8576 -2.925789      4.825523  
1 1 1 18 24 15 o 9.3559  2.5055 0.9574  0.5819  0.6796  0.6774  1.7391  1.1364  7.8547  3.0333 10.857  3.9886 -3.002267      5.010931  
1 1 1 18 24 16 o 11.931  2.8610 1.2212  0.6477  0.6491  0.7019  4.4987  1.6801  7.7472  3.0640 16.114  4.8326 -8.366821      5.722091  
1 1 1 18 24 17 o 8.5760  2.6761 0.1405  0.6879  -0.3736 0.7557  2.6264  1.6617  5.6303  2.6409 11.522  4.6552 -5.891307      5.352148  
1 1 1 18 24 18 o 8.3067  2.5833 0.6842  0.6918  0.5900  0.7659  1.1011  1.6121  7.5112  3.1137 9.1022  4.1229 -1.590980      5.166575  
1 1 1 18 24 19 o 7.6943  2.3647 0.5792  0.6350  0.4575  0.7634  0.8525  1.1438  7.0844  3.0298 8.3042  3.6314 -1.219763      4.729370  
1 1 1 18 25 0  o 9.0645  4.5322 1.4505  0.9936  1.4505  0.9936  1.4505  0.9936  9.0645  4.5322 9.0645  4.5322 0.000000       0.000000  
1 1 1 18 25 1  o 7.2831  2.3103 -0.0400 0.7042  -0.3050 1.0032  0.2174  0.9889  6.8751  3.1615 7.6911  3.3698 -0.8159838     4.620649  
1 1 1 18 25 2  o 7.4094  2.3293 -0.0174 0.7108  -0.5286 1.0070  0.4902  1.0034  6.5714  3.0763 8.2473  3.4985 -1.675949      4.658652  
1 1 1 18 25 3  o 8.0220  2.4427 0.2983  0.7270  -0.1568 1.0183  0.7716  1.0384  7.1359  3.2465 8.9081  3.6506 -1.772136      4.885350  
1 1 1 18 25 4  o 10.443  1.8229 1.6385  0.3609  1.8609  0.3855  0.0665  1.0250  13.375  1.4412 7.5097  3.3487 5.865623       3.645711  
1 1 1 18 25 5  o 5.6549  1.7555 -0.0302 0.3919  0.3113  0.4252  -1.9617 1.0112  6.1407  2.3965 5.1690  2.5658 0.9716897      3.510947  
1 1 1 18 25 6  o 7.0094  2.0505 0.3699  0.4445  0.6197  0.4682  -1.9098 1.4145  7.5228  2.5795 6.4960  3.1882 1.026844       4.100995  
1 1 1 18 25 7  o 8.4863  2.4259 0.6479  0.4770  0.6396  0.5075  0.7113  1.3975  7.6510  2.6795 9.3216  4.0449 -1.670603      4.851896  
1 1 1 18 25 8  o 9.0670  2.4456 0.8752  0.5009  0.8700  0.5406  0.9064  1.3311  8.6220  2.7692 9.5121  4.0319 -0.8901625     4.891276  
1 1 1 18 25 9  o 6.7763  1.9950 0.1555  0.5176  0.6981  0.6002  -1.4176 1.0220  7.9483  2.9008 5.6042  2.7397 2.344136       3.990091  
1 1 1 18 25 10 o 6.4670  2.0655 -0.0094 0.5240  0.0651  0.6130  -0.2113 1.0095  6.0583  2.6538 6.8757  3.1658 -0.8174748     4.130983  
1 1 1 18 25 11 o 7.8342  2.5553 0.0304  0.8761  0.3440  1.5475  -0.1175 1.0628  8.5903  3.9403 7.0782  3.2545 1.512042       5.110542  
1 1 1 18 25 12 o 11.665  2.4534 1.8267  0.5764  1.7983  0.6663  1.9113  1.1485  12.068  2.8106 11.263  4.0222 0.8053503      4.906833  
1 1 1 18 25 13 o 10.854  2.4003 0.9750  0.5648  0.3040  0.6443  3.2017  1.1736  6.7094  2.8226 14.998  3.8831 -8.288490      4.800520  
1 1 1 18 25 14 o 15.508  2.5884 3.4629  0.6396  3.4989  0.6948  3.2625  1.6376  17.797  1.9521 13.218  4.7947 4.578736       5.176896  
1 1 1 18 25 15 o 8.4950  2.6413 -0.0069 0.6529  -0.5331 0.7131  2.7240  1.6243  5.2390  2.4941 11.751  4.6567 -6.511931      5.282547  
1 1 1 18 25 16 o 19.020  2.6883 5.1830  0.7423  5.1591  0.8137  5.3020  1.8126  21.541  1.8888 16.500  5.0339 5.041176       5.376610  
1 1 1 18 25 17 o 7.2746  2.2915 0.3768  0.6221  0.3222  0.7352  0.5143  1.1677  6.7413  2.9296 7.8080  3.5243 -1.066753      4.582954  
1 1 1 18 26 0  f 6.5475  4.0563 0.6091  1.0281  0.6091  1.0281  0.6091  1.0281  6.5475  4.0563 6.5475  4.0563 0.000000       0.000000  
1 1 1 18 26 1  o 8.1675  2.4889 0.4399  0.7386  0.4895  1.0226  0.3858  1.0679  8.2183  3.5104 8.1166  3.5291 0.1017160      4.977718  
1 1 1 18 26 2  o 7.2601  2.3112 -0.1908 0.7362  -0.9301 1.0423  0.5450  1.0399  6.1698  2.9573 8.3503  3.5525 -2.180486      4.622326  
1 1 1 18 26 3  o 8.4614  2.5304 0.4831  0.7645  1.1358  1.1040  -0.1182 1.0596  9.6845  3.8387 7.2382  3.2980 2.446271       5.060839  
1 1 1 18 26 4  o 7.8615  2.1961 0.4880  0.3630  0.4178  0.3869  1.0046  1.0495  6.4273  2.3306 9.2958  3.7229 -2.868556      4.392192  
1 1 1 18 26 5  o 5.8713  1.8843 0.0002  0.4004  0.1431  0.4345  -0.8039 1.0307  5.5323  2.3222 6.2104  2.9681 -0.6780829     3.768554  
1 1 1 18 26 6  o 8.7733  2.2395 0.8962  0.4401  0.8999  0.4857  0.8794  1.0408  8.6728  2.5978 8.8737  3.6488 -0.2009563     4.479085  
1 1 1 18 26 7  o 6.8769  2.0632 0.3364  0.4705  0.5203  0.5252  -0.4111 1.0589  7.0755  2.6874 6.6783  3.1314 0.3971777      4.126451  
1 1 1 18 26 8  o 8.5761  2.3315 0.8439  0.4957  0.8372  0.5516  0.8718  1.1293  8.3118  2.8001 8.8404  3.7288 -0.5285778     4.663062  
1 1 1 18 26 9  f 7.6355  2.2663 0.5366  0.5270  0.6947  0.5673  -0.4590 1.4235  7.7758  2.8219 7.4951  3.5471 0.2807121      4.532675  
1 1 1 18 26 10 o 5.1739  2.3988 -0.3034 0.5927  -0.3034 0.5927  ?       ?       5.1739  2.3988 ?       ?      ?              ?         
1 1 1 18 26 11 o 8.9963  2.8456 0.5919  0.9750  0.0402  1.1759  1.8060  1.7442  7.4899  3.4352 10.503  4.5376 -3.012648      5.691235  
1 1 1 18 26 12 o 5.7639  2.0178 -1.0186 0.6781  -0.7986 0.7502  -2.0001 1.5847  5.0599  2.4449 6.4680  3.2108 -1.408049      4.035677  
1 1 1 18 26 13 o 14.586  2.7532 3.2220  0.7489  3.1603  0.8330  3.4820  1.7104  16.203  2.5706 12.969  4.8696 3.233848       5.506490  
1 1 1 18 26 14 o 7.1593  2.2887 -0.2149 0.6140  -0.7500 0.7113  1.3482  1.2158  4.9248  2.3798 9.3937  3.9102 -4.468879      4.577488  
1 1 1 18 26 15 o 12.600  2.4979 2.3184  0.6123  2.2312  0.7092  2.5738  1.2135  13.159  2.7806 12.041  4.1505 1.117310       4.995811  
1 1 1 18 27 0  o 5.3717  3.6217 -0.0304 1.0843  -0.0304 1.0843  -0.0304 1.0843  5.3717  3.6217 5.3717  3.6217 0.000000       0.000000  
1 1 1 18 27 1  o 10.127  2.6801 1.4085  0.7577  0.8966  1.0735  1.9167  1.0696  8.8490  3.6783 11.406  3.8990 -2.556792      5.360271  
1 1 1 18 27 2  f 9.8905  2.6554 1.2816  0.7623  0.6378  1.0729  1.9380  1.0834  8.3322  3.5785 11.449  3.9240 -3.116603      5.310710  
1 1 1 18 27 3  o 6.3634  1.7468 0.4075  0.2969  0.5520  0.3087  -1.3755 1.0847  6.9707  2.0678 5.7561  2.8160 1.214663       3.493614  
1 1 1 18 27 4  o 5.5433  1.8796 -0.2742 0.3730  -0.2716 0.3975  -0.2935 1.0811  4.1947  1.9523 6.8920  3.2124 -2.697293      3.759109  
1 1 1 18 27 5  o 13.606  2.1282 2.6246  0.4459  2.7785  0.4852  1.7881  1.1311  16.219  1.4956 10.992  3.9851 5.226958       4.256497  
1 1 1 18 27 6  o 6.7525  2.2756 -0.1932 0.4633  -0.2697 0.4862  0.5615  1.5271  4.7042  2.1778 8.8007  3.9963 -4.096500      4.551192  
1 1 1 18 27 7  o 9.4924  2.4972 1.1084  0.5031  1.1023  0.5312  1.1613  1.5683  9.4376  2.6854 9.5472  4.2111 -0.1095982     4.994487  
1 1 1 18 27 8  o 11.496  2.8182 1.5035  0.5670  1.2712  0.6019  3.3357  1.6906  9.9503  2.8675 13.041  4.8524 -3.091165      5.636313  
1 1 1 18 27 9  o 8.4896  2.4039 0.9321  0.5972  1.1113  0.6385  -0.3217 1.6888  9.1732  3.0124 7.8061  3.7471 1.367095       4.807830  
1 1 1 18 27 10 o 7.4037  2.3278 0.4142  0.6244  0.6165  0.6730  -0.8372 1.6739  7.4651  2.9847 7.3423  3.5730 0.1227722      4.655631  
1 1 1 18 27 11 o 8.5729  3.9779 0.0000  0.0000  ?       ?       0.6533  1.6342  ?       ?      8.5729  3.9779 ?              ?         
1 1 1 18 27 12 o 8.4949  2.6095 0.6899  0.6400  0.4507  0.7013  1.8818  1.5657  6.9800  2.9410 10.010  4.3115 -3.029790      5.219074  
1 1 1 18 27 13 o 8.4803  2.4940 0.9995  0.6402  1.0392  0.7037  0.8086  1.5432  8.5960  3.1405 8.3647  3.8753 0.2313890      4.988060  
1 1 1 18 28 1  o 7.8970  3.7553 0.0000  0.0000  ?       ?       -0.1134 1.6126  ?       ?      7.8970  3.7553 ?              ?         
1 1 1 18 28 2  o 7.8722  3.7639 0.0000  0.0000  ?       ?       -0.2077 1.6623  ?       ?      7.8722  3.7639 ?              ?         
1 1 1 18 28 3  o 11.189  2.6450 1.1937  0.3716  1.0925  0.3802  3.3641  1.7604  9.7302  2.0211 12.649  4.8888 -2.918581      5.290084  
1 1 1 18 28 4  f 11.769  2.8657 0.5506  0.4493  0.2411  0.4616  6.1293  1.9596  5.8294  2.4169 17.708  5.1969 -11.87883      5.731413  
1 1 1 18 28 5  o 10.711  2.4922 1.4062  0.5243  1.4062  0.5243  ?       ?       10.711  2.4922 ?       ?      ?              ?         
1 1 1 18 28 6  o 7.8978  2.8426 0.7749  0.5746  0.7749  0.5746  ?       ?       7.8978  2.8426 ?       ?      ?              ?         
1 1 1 18 28 7  o 5.2690  1.8637 -0.9910 0.5777  -0.7030 0.6185  -2.9643 1.6189  4.5848  2.2161 5.9532  2.9971 -1.368345      3.727423  
1 1 1 18 28 8  o 7.8004  2.5393 -0.2505 0.6032  -0.6670 0.6485  2.4232  1.6429  4.7500  2.2903 10.851  4.5329 -6.100709      5.078614  
1 1 1 18 28 9  o 8.9273  2.5777 1.0508  0.5983  0.9688  0.6458  1.5478  1.5900  8.4588  3.0165 9.3959  4.1808 -0.9371481     5.155453  
1 1 1 18 28 10 o 10.892  3.1601 2.5083  1.1471  3.7737  1.6896  1.4262  1.5624  12.725  4.8238 9.0591  4.0835 3.665651       6.320117  
1 1 1 18 29 0  o 7.9245  4.9703 1.4877  1.5938  1.4877  1.5938  1.4877  1.5938  7.9245  4.9703 7.9245  4.9703 0.000000       0.000000  
1 1 1 18 29 1  o 7.6138  2.5668 -0.3604 1.1214  1.0794  1.5967  -1.7619 1.5753  8.8226  4.0282 6.4050  3.1825 2.417573       5.133689  
1 1 1 18 29 2  o 8.1221  2.7297 0.3221  1.2042  -0.1529 1.6495  0.8641  1.7621  7.6202  3.6689 8.6240  4.0429 -1.003735      5.459461  
1 1 1 18 29 3  o 5.7452  2.0626 -0.4637 0.3830  -0.5045 0.3946  0.1994  1.5910  3.6630  1.7705 7.8275  3.7259 -4.164540      4.125184  
1 1 1 18 29 4  o 11.419  2.7051 1.4015  0.4535  1.2113  0.4708  3.8472  1.6882  9.8528  2.4066 12.986  4.8454 -3.133205      5.410141  
1 1 1 18 29 5  o 7.0340  2.2833 0.2825  0.4736  0.2286  0.4978  0.7956  1.5367  5.7919  2.4608 8.2760  3.8468 -2.484168      4.566597  
1 1 1 19 0  1  o 48.141  0.9429 23.223  0.9071  23.223  0.9071  23.223  0.9071  48.141  0.9429 48.141  0.9429 0.000000       0.000000  
1 1 1 19 0  2  o 26.838  1.3236 7.2682  0.7068  7.2682  0.7068  7.2682  0.7068  26.838  1.3236 26.838  1.3236 0.000000       0.000000  
1 1 1 19 0  3  o 47.344  0.9533 22.463  0.9019  22.463  0.9019  22.463  0.9019  47.344  0.9533 47.344  0.9533 0.000000       0.000000  
1 1 1 19 0  4  o 57.878  0.9149 33.552  1.0585  33.552  1.0585  33.552  1.0585  57.878  0.9149 57.878  0.9149 0.000000       0.000000  
1 1 1 19 0  5  o 60.277  0.9188 36.390  1.1071  36.390  1.1071  36.390  1.1071  60.277  0.9188 60.277  0.9188 0.000000       0.000000  
1 1 1 19 0  6  o 80.212  0.9489 64.427  1.5218  64.427  1.5218  64.427  1.5218  80.212  0.9489 80.212  0.9489 0.000000       0.000000  
1 1 1 19 0  7  o 54.237  0.9276 29.470  1.0055  29.470  1.0055  29.470  1.0055  54.237  0.9276 54.237  0.9276 0.000000       0.000000  
1 1 1 19 0  8  o 28.515  1.2532 8.1931  0.7118  8.1931  0.7118  8.1931  0.7118  28.515  1.2532 28.515  1.2532 0.000000       0.000000  
1 1 1 19 0  9  o 42.535  1.0028 18.146  0.8520  18.146  0.8520  18.146  0.8520  42.535  1.0028 42.535  1.0028 0.000000       0.000000  
1 1 1 19 0  10 o 12.665  2.9524 1.8576  0.6495  1.8576  0.6495  1.8576  0.6495  12.665  2.9524 12.665  2.9524 0.000000       0.000000  
1 1 1 19 0  11 o 5.6612  3.3279 0.3970  0.6258  0.3970  0.6258  0.3970  0.6258  5.6612  3.3279 5.6612  3.3279 0.000000       0.000000  
1 1 1 19 0  12 o 4.0385  2.7425 -0.2688 0.6388  -0.2688 0.6388  -0.2688 0.6388  4.0385  2.7425 4.0385  2.7425 0.000000       0.000000  
1 1 1 19 0  13 o 58.074  0.9542 33.811  1.1076  33.811  1.1076  33.811  1.1076  58.074  0.9542 58.074  0.9542 0.000000       0.000000  
1 1 1 19 0  14 o 3.2569  2.3306 -0.7820 0.6279  -0.7820 0.6279  -0.7820 0.6279  3.2569  2.3306 3.2569  2.3306 0.000000       0.000000  
1 1 1 19 0  15 o 10.908  3.4476 1.5209  0.6592  1.5209  0.6592  1.5209  0.6592  10.908  3.4476 10.908  3.4476 0.000000       0.000000  
1 1 1 19 0  16 o 27.823  1.3444 7.8282  0.7444  7.8282  0.7444  7.8282  0.7444  27.823  1.3444 27.823  1.3444 0.000000       0.000000  
1 1 1 19 0  17 o 4.0680  2.7519 -0.2321 0.6348  -0.2321 0.6348  -0.2321 0.6348  4.0680  2.7519 4.0680  2.7519 0.000000       0.000000  
1 1 1 19 0  18 o 4.1154  2.7721 -0.1955 0.6326  -0.1955 0.6326  -0.1955 0.6326  4.1154  2.7721 4.1154  2.7721 0.000000       0.000000  
1 1 1 19 0  19 o 8.1833  3.7121 1.0155  0.6514  1.0155  0.6514  1.0155  0.6514  8.1833  3.7121 8.1833  3.7121 0.000000       0.000000  
1 1 1 19 0  20 o 19.330  2.2062 3.9536  0.8339  3.9536  0.8339  3.9536  0.8339  19.330  2.2062 19.330  2.2062 0.000000       0.000000  
1 1 1 19 0  21 o 9.1377  4.4077 1.3313  0.9280  1.3313  0.9280  1.3313  0.9280  9.1377  4.4077 9.1377  4.4077 0.000000       0.000000  
1 1 1 19 0  22 o 3.9185  2.6675 -0.2415 0.6095  -0.2415 0.6095  -0.2415 0.6095  3.9185  2.6675 3.9185  2.6675 0.000000       0.000000  
1 1 1 19 0  23 o 14.254  2.4882 2.2515  0.6496  2.2515  0.6496  2.2515  0.6496  14.254  2.4882 14.254  2.4882 0.000000       0.000000  
1 1 1 19 0  24 o 3.7640  2.5962 -0.3160 0.6141  -0.3160 0.6141  -0.3160 0.6141  3.7640  2.5962 3.7640  2.5962 0.000000       0.000000  
1 1 1 19 0  25 f 15.168  2.3376 2.5053  0.6718  2.5053  0.6718  2.5053  0.6718  15.168  2.3376 15.168  2.3376 0.000000       0.000000  
1 1 1 19 0  26 o 5.0631  3.1759 0.2554  0.6510  0.2554  0.6510  0.2554  0.6510  5.0631  3.1759 5.0631  3.1759 0.000000       0.000000  
1 1 1 19 0  27 o 7.7339  3.7062 0.9852  0.6551  0.9852  0.6551  0.9852  0.6551  7.7339  3.7062 7.7339  3.7062 0.000000       0.000000  
1 1 1 19 0  28 o 10.178  3.6785 1.5056  0.6848  1.5056  0.6848  1.5056  0.6848  10.178  3.6785 10.178  3.6785 0.000000       0.000000  
1 1 1 19 0  29 o 5.3588  3.3002 0.3874  0.6727  0.3874  0.6727  0.3874  0.6727  5.3588  3.3002 5.3588  3.3002 0.000000       0.000000  
1 1 1 19 0  30 o 4.2448  2.8584 -0.0794 0.6717  -0.0794 0.6717  -0.0794 0.6717  4.2448  2.8584 4.2448  2.8584 0.000000       0.000000  
1 1 1 19 0  31 o 6.7534  3.6959 0.8426  0.7028  0.8426  0.7028  0.8426  0.7028  6.7534  3.6959 6.7534  3.6959 0.000000       0.000000  
1 1 1 19 1  0  o 44.828  0.9806 20.144  0.8783  20.144  0.8783  20.144  0.8783  44.828  0.9806 44.828  0.9806 0.000000       0.000000  
1 1 1 19 1  1  o 79.468  0.6604 63.263  1.0496  62.989  1.4804  63.540  1.4884  79.295  0.9335 79.641  0.9344 -0.3459473     1.320806  
1 1 1 19 1  2  o 23.107  1.0426 5.3597  0.4816  5.1684  0.6723  5.5614  0.6903  22.683  1.4819 23.531  1.4668 -0.8477306     2.085119  
1 1 1 19 1  3  o 76.060  0.6559 57.910  0.9973  59.491  1.4354  56.435  1.3867  77.062  0.9313 75.058  0.9238 2.004059       1.311759  
1 1 1 19 1  4  o 63.108  0.6438 39.895  0.8125  40.200  1.1482  39.589  1.1499  63.350  0.9063 62.866  0.9146 0.4839859      1.287532  
1 1 1 19 1  5  o 63.620  0.6491 40.544  0.8258  40.335  1.1620  40.758  1.1739  63.455  0.9156 63.786  0.9202 -0.3310051     1.298114  
1 1 1 19 1  6  o 33.591  0.7953 11.313  0.5343  11.218  0.7529  11.410  0.7583  33.449  1.1254 33.734  1.1240 -0.2855568     1.590552  
1 1 1 19 1  7  f 22.314  1.0714 5.0250  0.4754  5.6285  0.6709  4.4165  0.6737  23.672  1.4171 20.956  1.6073 2.716091       2.142787  
1 1 1 19 1  8  o 34.729  0.7796 12.098  0.5412  12.585  0.7677  11.616  0.7631  35.427  1.0836 34.031  1.1212 1.395554       1.559212  
1 1 1 19 1  9  o 35.131  0.7895 12.382  0.5547  12.367  0.7833  12.398  0.7858  35.109  1.1155 35.153  1.1177 -0.4395294E-01 1.579068  
1 1 1 19 1  10 o 28.514  0.8943 8.1674  0.5100  8.0315  0.7177  8.3060  0.7247  28.274  1.2693 28.754  1.2601 -0.4801540     1.788563  
1 1 1 19 1  11 o 15.479  1.5043 2.4514  0.4595  2.8958  0.6488  2.0042  0.6509  16.919  1.9174 14.038  2.3185 2.880750       3.008596  
1 1 1 19 1  12 f 7.8008  1.9363 0.3139  0.4440  -0.4192 0.6216  1.0773  0.6343  5.4781  2.5062 10.123  2.9523 -4.645326      3.872625  
1 1 1 19 1  13 o 19.925  1.2216 4.0159  0.4867  3.9244  0.6912  4.1058  0.6854  19.697  1.7545 20.154  1.7003 -0.4571018     2.443220  
1 1 1 19 1  14 o 11.197  1.8790 1.3487  0.5013  2.3575  0.6720  0.0827  0.7528  15.203  2.2100 7.1916  3.0394 8.011091       3.757961  
1 1 1 19 1  15 o 46.937  0.7145 22.123  0.6706  22.548  0.9586  21.715  0.9386  47.378  1.0116 46.495  1.0093 0.8833618      1.429035  
1 1 1 19 1  16 o 35.588  0.8165 12.744  0.5810  12.376  0.8165  13.121  0.8269  35.065  1.1643 36.110  1.1450 -1.044811      1.632956  
1 1 1 19 1  17 o 24.473  1.0534 6.0627  0.5148  6.5243  0.7365  5.6216  0.7199  25.392  1.4502 23.554  1.5282 1.837376       2.106776  
1 1 1 19 1  18 o 19.198  1.2855 3.7746  0.4923  4.0987  0.6988  3.4554  0.6936  20.034  1.7442 18.361  1.8889 1.672211       2.570991  
1 1 1 19 1  19 o 10.654  2.1837 1.1711  0.5076  0.7224  0.6654  1.7954  0.7849  8.6239  3.0634 12.684  3.1130 -4.060573      4.367460  
1 1 1 19 1  20 o 9.0183  2.2896 0.7348  0.5459  1.1689  0.7879  0.3340  0.7571  10.354  3.3448 7.6829  3.1277 2.670925       4.579298  
1 1 1 19 1  21 o 25.764  1.3000 7.0572  0.6439  7.8794  0.8380  5.8729  1.0058  27.780  1.5084 23.747  2.1178 4.032614       2.600044  
1 1 1 19 1  22 o 7.5918  2.1805 0.3626  0.4854  0.3727  0.5799  0.3389  0.8873  7.1168  2.7944 8.0668  3.3481 -0.9500194     4.360977  
1 1 1 19 1  23 o 13.664  1.7473 2.1216  0.4520  3.2680  0.6477  1.0328  0.6312  17.731  1.8264 9.5964  2.9793 8.134820       3.494571  
1 1 1 19 1  24 o 11.257  2.0135 1.4703  0.4539  1.5131  0.6442  1.4280  0.6397  11.429  2.8296 11.085  2.8653 0.3431187      4.027033  
1 1 1 19 1  25 o 6.0353  1.8844 -0.0620 0.4480  -0.2009 0.6324  0.0780  0.6349  5.7208  2.5873 6.3498  2.7404 -0.6289415     3.768784  
1 1 1 19 1  26 f 18.564  1.3138 3.6656  0.4872  3.8437  0.6860  3.4845  0.6919  19.052  1.8003 18.075  1.9140 0.9774323      2.627639  
1 1 1 19 1  27 o 9.3074  2.1402 1.0138  0.4694  0.7004  0.6543  1.3461  0.6737  8.1044  3.0180 10.510  3.0353 -2.405984      4.280377  
1 1 1 19 1  28 o 8.1561  2.1641 0.7435  0.4781  0.7736  0.6719  0.7126  0.6805  8.2513  3.0612 8.0610  3.0598 0.1902122      4.328177  
1 1 1 19 1  29 o 8.2868  2.1484 0.7903  0.4762  0.5167  0.6586  1.0900  0.6894  7.3297  2.9435 9.2439  3.1302 -1.914154      4.296759  
1 1 1 19 1  30 o 7.5934  2.1210 0.5846  0.4931  0.2312  0.6861  0.9624  0.7093  6.5474  2.8375 8.6395  3.1534 -2.092080      4.242093  
1 1 1 19 1  31 o 11.515  2.1846 1.7978  0.5168  2.0101  0.7335  1.5885  0.7282  12.314  3.0015 10.716  3.1752 1.598103       4.369293  
1 1 1 19 2  0  o 47.416  0.9468 22.530  0.8971  22.530  0.8971  22.530  0.8971  47.416  0.9468 47.416  0.9468 0.000000       0.000000  
1 1 1 19 2  1  o 79.601  0.6613 63.471  1.0528  63.048  1.4790  63.907  1.4989  79.332  0.9322 79.870  0.9384 -0.5375824     1.322666  
1 1 1 19 2  2  f 67.973  0.7013 46.308  0.9421  46.220  1.4471  46.372  1.2412  67.907  1.0655 68.039  0.9121 -0.1328735     1.402604  
1 1 1 19 2  3  o 36.432  0.8297 13.331  0.5979  13.171  0.9131  13.450  0.7910  36.233  1.2600 36.630  1.0798 -0.3970451     1.659396  
1 1 1 19 2  4  o 28.422  1.0461 8.1079  0.5944  8.3840  0.8544  7.8491  0.8274  28.890  1.4788 27.953  1.4799 0.9367695      2.092128  
1 1 1 19 2  5  o 64.399  0.7583 41.551  0.9764  42.251  1.4040  40.896  1.3587  64.922  1.0813 63.875  1.0635 1.046921       1.516694  
1 1 1 19 2  6  o 36.577  0.8950 13.420  0.6545  13.606  0.9384  13.244  0.9134  36.822  1.2742 36.332  1.2571 0.4905434      1.789916  
1 1 1 19 2  7  o 58.986  0.7675 34.823  0.9045  36.361  1.3150  33.442  1.2462  60.219  1.0918 57.754  1.0789 2.465744       1.534938  
1 1 1 19 2  8  o 62.683  0.7639 39.395  0.9575  39.791  1.3703  39.018  1.3384  62.989  1.0877 62.377  1.0728 0.6125565      1.527769  
1 1 1 19 2  9  o 16.903  1.6015 2.8976  0.5409  3.0582  0.7679  2.7395  0.7620  17.374  2.2100 16.433  2.3185 0.9411545      3.203053  
1 1 1 19 2  10 o 36.499  0.8950 13.382  0.6532  12.973  0.9171  13.803  0.9306  35.931  1.2762 37.066  1.2553 -1.135086      1.790074  
1 1 1 19 2  11 o 34.241  0.8853 11.821  0.5994  11.520  0.9127  12.048  0.7949  33.843  1.3484 34.638  1.1475 -0.7949219     1.770601  
1 1 1 19 2  12 o 63.886  0.7281 40.944  0.9184  41.094  1.4178  40.836  1.2055  63.968  1.1082 63.804  0.9447 0.1642189      1.456253  
1 1 1 19 2  13 o 27.080  0.9509 7.3808  0.5149  7.2143  0.7199  7.5552  0.7368  26.768  1.3447 27.393  1.3448 -0.6251926     1.901785  
1 1 1 19 2  14 o 23.357  1.0601 5.4941  0.4945  5.1190  0.6827  5.9081  0.7173  22.518  1.5160 24.197  1.4823 -1.678484      2.120230  
1 1 1 19 2  15 o 10.101  2.0094 1.0295  0.4604  0.4310  0.6378  1.6807  0.6653  7.6769  2.9480 12.526  2.7314 -4.848866      4.018817  
1 1 1 19 2  16 o 15.240  1.5473 2.3774  0.4715  2.4167  0.6640  2.3374  0.6697  15.372  2.1597 15.109  2.2163 0.2633467      3.094565  
1 1 1 19 2  17 o 29.248  1.0474 8.6276  0.6108  7.7581  0.8370  9.6185  0.8935  27.670  1.5125 30.826  1.4492 -3.156094      2.094741  
1 1 1 19 2  18 o 36.894  0.8173 13.740  0.6029  13.681  0.8431  13.802  0.8626  36.816  1.1450 36.972  1.1665 -0.1561546     1.634560  
1 1 1 19 2  19 o 39.212  0.8400 15.621  0.6475  15.969  0.8470  15.132  1.0044  39.782  1.0646 38.641  1.2996 1.140793       1.679972  
1 1 1 19 2  20 o 28.188  1.1537 8.1779  0.6044  8.2725  0.7336  7.9779  1.0664  28.562  1.2842 27.814  1.9170 0.7486553      2.307377  
1 1 1 19 2  21 o 20.651  1.2782 4.3070  0.5211  3.8798  0.6741  4.9413  0.8213  19.427  1.7349 21.874  1.8775 -2.446239      2.556338  
1 1 1 19 2  22 o 33.430  1.0696 11.745  0.6627  12.344  0.8117  10.547  1.1477  34.898  1.1630 31.961  1.7954 2.936420       2.139164  
1 1 1 19 2  23 o 6.7585  1.9760 0.1693  0.4598  0.4985  0.5889  -0.3444 0.7357  7.5091  2.8475 6.0079  2.7403 1.501149       3.951926  
1 1 1 19 2  24 o 12.837  1.8630 1.8709  0.4625  1.7473  0.6507  1.9973  0.6577  12.355  2.7072 13.320  2.5602 -0.9644041     3.726055  
1 1 1 19 2  25 o 10.536  2.0995 1.3114  0.4654  1.4978  0.6478  1.1124  0.6692  11.324  2.8583 9.7491  3.0760 1.574704       4.198980  
1 1 1 19 2  26 o 9.9122  2.1253 1.1744  0.4593  1.0276  0.6361  1.3344  0.6640  9.3130  3.0052 10.511  3.0060 -1.198290      4.250528  
1 1 1 19 2  27 o 12.633  1.9061 1.8764  0.4678  2.1302  0.6589  1.6186  0.6641  13.641  2.5092 11.625  2.8699 2.015756       3.812197  
1 1 1 19 2  28 o 7.0299  2.0329 0.3495  0.4706  0.6710  0.6604  0.0177  0.6708  7.8814  3.0076 6.1784  2.7359 1.703043       4.065833  
1 1 1 19 2  29 o 20.170  1.2877 4.4098  0.5162  5.0213  0.7402  3.8305  0.7204  21.624  1.7115 18.717  1.9244 2.906706       2.575379  
1 1 1 19 2  30 o 5.9162  1.8893 -0.0578 0.4796  0.0935  0.6762  -0.2109 0.6804  6.2027  2.7468 5.6297  2.5948 0.5729985      3.778614  
1 1 1 19 2  31 o 6.9380  2.1091 0.1204  0.5426  -0.4471 0.6942  1.0118  0.8700  5.2503  2.4811 8.6257  3.4113 -3.375377      4.218156  
1 1 1 19 3  0  o 49.307  1.3996 24.420  1.3777  24.420  1.3777  24.420  1.3777  49.307  1.3996 49.307  1.3996 0.000000       0.000000  
1 1 1 19 3  1  o 41.545  0.9523 17.246  0.7690  16.996  0.9752  17.656  1.2506  41.167  1.1844 41.923  1.4915 -0.7557144     1.904570  
1 1 1 19 3  2  f 50.888  0.8563 26.213  0.8631  28.438  1.1765  23.620  1.2701  53.260  1.1045 48.515  1.3090 4.745586       1.712687  
1 1 1 19 3  3  o 59.936  0.7021 36.092  0.8343  36.755  1.1143  35.245  1.2585  60.573  0.9198 59.299  1.0611 1.274406       1.404282  
1 1 1 19 3  4  o 53.453  0.7103 28.635  0.7507  28.653  0.9899  28.610  1.1516  53.481  0.9255 53.425  1.0777 0.5633545E-01  1.420575  
1 1 1 19 3  5  o 104.535 0.8022 109.763 1.6624  111.074 2.2169  108.080 2.5128  105.269 1.0530 103.802 1.2104 1.466843       1.604308  
1 1 1 19 3  6  f 58.074  0.6560 33.781  0.7617  33.486  1.0634  34.093  1.0915  57.813  0.9197 58.334  0.9355 -0.5201950     1.311913  
1 1 1 19 3  7  o 37.534  0.7551 14.133  0.5664  14.742  0.8003  13.523  0.8018  38.346  1.0435 36.722  1.0917 1.624249       1.510153  
1 1 1 19 3  8  o 18.542  1.2453 3.4681  0.4614  3.5708  0.6457  3.3610  0.6595  18.826  1.7149 18.258  1.8062 0.5687218      2.490630  
1 1 1 19 3  9  o 54.512  0.6572 29.745  0.7159  28.748  0.9889  30.843  1.0378  53.554  0.9232 55.469  0.9355 -1.915318      1.314364  
1 1 1 19 3  10 o 29.829  0.9482 8.7778  0.5566  8.0701  0.7148  9.8677  0.8871  28.340  1.2611 31.318  1.4162 -2.978098      1.896350  
1 1 1 19 3  11 o 33.762  0.8761 11.589  0.5821  12.353  0.7739  10.592  0.8834  35.077  1.1031 32.447  1.3613 2.630676       1.752141  
1 1 1 19 3  12 o 20.381  1.3900 4.2175  0.5639  4.7408  0.8043  3.7118  0.7907  21.640  1.8584 19.121  2.0677 2.519720       2.780096  
1 1 1 19 3  13 o 10.748  2.2883 1.2173  0.5326  1.3024  0.7560  1.1334  0.7504  11.066  3.2216 10.429  3.2507 0.6370287      4.576637  
1 1 1 19 3  14 o 8.0804  2.2302 0.4448  0.5203  0.4550  0.7536  0.4354  0.7192  8.1690  3.1901 7.9917  3.1174 0.1773028      4.460361  
1 1 1 19 3  15 o 22.756  1.1976 5.1863  0.5357  5.5600  0.8512  4.9413  0.6892  23.405  1.8185 22.108  1.5588 1.297356       2.395115  
1 1 1 19 3  16 o 8.6472  2.1408 0.7093  0.4581  0.7396  0.6472  0.6789  0.6485  8.7559  3.0298 8.5386  3.0252 0.2173376      4.281570  
1 1 1 19 3  17 o 22.115  1.1381 4.9575  0.5026  4.5759  0.6950  5.3755  0.7275  21.219  1.6378 23.011  1.5808 -1.792019      2.276193  
1 1 1 19 3  18 o 17.512  1.8780 3.6714  0.5422  4.2375  0.6519  2.4016  0.9764  20.395  1.5982 14.629  3.3991 5.765645       3.756081  
1 1 1 19 3  19 o 19.554  1.3513 3.8524  0.5188  3.5281  0.6624  4.3668  0.8343  18.548  1.7856 20.560  2.0288 -2.012661      2.702672  
1 1 1 19 3  20 o 27.465  1.0018 7.5933  0.5300  7.3806  0.6615  7.9746  0.8857  26.993  1.2254 27.937  1.5851 -0.9447117     2.003538  
1 1 1 19 3  21 o 11.890  2.0240 1.6200  0.4692  1.7827  0.5939  1.3499  0.7653  12.829  2.4037 10.951  3.2570 1.878001       4.047949  
1 1 1 19 3  22 o 19.427  1.5965 4.1601  0.5687  4.5458  0.7018  3.4219  0.9708  21.022  1.6691 17.832  2.7219 3.189884       3.192905  
1 1 1 19 3  23 o 6.8981  2.0590 0.1710  0.4925  0.4344  0.5877  -0.4500 0.9023  7.2728  2.8219 6.5234  2.9991 0.7494388      4.118003  
1 1 1 19 3  24 o 8.8508  1.9709 0.8616  0.4705  1.4497  0.5941  -0.1276 0.7705  11.237  2.6779 6.4649  2.8926 4.771867       3.941837  
1 1 1 19 3  25 o 10.991  2.0605 1.4220  0.4628  1.5752  0.6463  1.2608  0.6629  11.642  2.8050 10.339  3.0190 1.302273       4.121007  
1 1 1 19 3  26 o 13.552  1.7817 2.0804  0.4706  1.7678  0.6530  2.4182  0.6787  12.271  2.7320 14.834  2.2877 -2.563239      3.563303  
1 1 1 19 3  27 o 7.8975  1.9954 0.5206  0.4604  1.2164  0.6517  -0.1726 0.6505  10.013  3.0112 5.7820  2.6190 4.230862       3.990812  
1 1 1 19 3  28 o 8.2341  2.1444 0.7768  0.4700  0.6061  0.6595  0.9530  0.6699  7.6492  2.9849 8.8190  3.0796 -1.169811      4.288763  
1 1 1 19 3  29 o 5.9327  1.8811 -0.0927 0.4683  -0.3610 0.6512  0.1947  0.6739  5.3350  2.4892 6.5305  2.8209 -1.195412      3.762139  
1 1 1 19 3  30 o 7.4335  2.2717 0.3247  0.5729  0.0330  0.6860  0.9969  1.0415  6.0935  2.7278 8.7735  3.6335 -2.680034      4.543474  
1 1 1 19 3  31 o 6.5773  2.1246 -0.0734 0.5769  -0.3844 0.6981  0.5963  1.0244  5.3453  2.5142 7.8092  3.4257 -2.463959      4.249286  
1 1 1 19 4  0  o 5.1529  3.3014 0.0941  0.7409  0.0941  0.7409  0.0941  0.7409  5.1529  3.3014 5.1529  3.3014 0.000000       0.000000  
1 1 1 19 4  1  o 98.545  0.8319 97.377  1.6395  98.539  2.3333  96.244  2.3042  99.125  1.1770 97.965  1.1761 1.160896       1.663831  
1 1 1 19 4  2  o 56.076  0.7557 31.528  0.8473  31.855  1.1861  31.186  1.2107  56.376  1.0519 55.777  1.0853 0.5993729      1.511456  
1 1 1 19 4  3  o 82.101  0.7271 67.330  1.1736  66.359  1.5206  68.761  1.8457  81.387  0.9342 82.816  1.1143 -1.428131      1.454116  
1 1 1 19 4  4  o 26.891  0.9146 7.2695  0.4902  8.0098  0.6960  6.5409  0.6905  28.257  1.2316 25.526  1.3525 2.730522       1.829196  
1 1 1 19 4  5  o 27.805  0.8834 7.7560  0.4911  7.4643  0.6899  8.0557  0.6992  27.274  1.2647 28.336  1.2338 -1.062304      1.766814  
1 1 1 19 4  6  o 28.842  0.8543 8.3423  0.4927  8.0681  0.6887  8.6296  0.7050  28.357  1.2144 29.328  1.2019 -0.9712143     1.708608  
1 1 1 19 4  7  o 81.582  0.7308 65.928  1.1629  63.280  1.4753  70.274  1.8899  79.465  0.9283 83.699  1.1290 -4.233910      1.461611  
1 1 1 19 4  8  o 30.528  0.8457 9.3658  0.5136  10.636  0.7355  8.1561  0.7176  32.558  1.1295 28.498  1.2590 4.059507       1.691429  
1 1 1 19 4  9  o 11.807  1.7810 1.4611  0.4356  0.6029  0.6024  2.4017  0.6306  8.2111  2.9149 15.404  2.0471 -7.192453      3.561918  
1 1 1 19 4  10 o 7.8091  1.9509 0.3763  0.4297  -0.1990 0.5943  1.0066  0.6220  5.7845  2.5666 9.8338  2.9388 -4.049356      3.901786  
1 1 1 19 4  11 o 37.768  0.7423 14.324  0.5603  14.907  0.7916  13.740  0.7932  38.541  1.0270 36.995  1.0720 1.545933       1.484568  
1 1 1 19 4  12 o 8.5891  2.0694 0.7047  0.4297  0.8471  0.5980  0.5527  0.6177  9.1255  2.9107 8.0527  2.9424 1.072822       4.138834  
1 1 1 19 4  13 o 40.017  0.7319 16.090  0.5855  16.539  0.8244  15.633  0.8317  40.584  1.0156 39.450  1.0542 1.133778       1.463820  
1 1 1 19 4  14 o 20.407  1.1634 4.2017  0.4737  3.8111  0.6530  4.6356  0.6882  19.403  1.6827 21.411  1.6071 -2.007528      2.326808  
1 1 1 19 4  15 o 8.1318  2.0258 0.2311  0.4745  -0.4620 0.6115  1.2805  0.7524  5.3197  2.4549 10.944  3.2231 -5.624256      4.051544  
1 1 1 19 4  16 o 8.4160  2.2810 0.5457  0.5382  0.5096  0.7751  0.5793  0.7479  8.3530  3.2408 8.4790  3.2108 -0.1260262     4.562024  
1 1 1 19 4  17 o 7.0284  2.2258 -0.2936 0.6454  -0.4189 0.9319  -0.1782 0.8948  6.8937  3.1280 7.1632  3.1675 -0.2695074     4.451653  
1 1 1 19 4  18 o 14.896  2.1028 2.4437  0.5953  2.5560  0.7558  2.2602  0.9662  15.644  2.4157 14.147  3.4425 1.496413       4.205523  
1 1 1 19 4  19 o 7.4845  2.0558 0.4244  0.4405  0.5583  0.5504  0.1858  0.7349  7.7357  2.7822 7.2333  3.0273 0.5024309      4.111577  
1 1 1 19 4  20 o 5.8364  1.8573 -0.2210 0.4453  -0.1191 0.5563  -0.4030 0.7432  5.6556  2.4995 6.0173  2.7478 -0.3617859     3.714569  
1 1 1 19 4  21 o 17.147  1.4644 3.0665  0.4808  3.0827  0.6011  3.0376  0.8012  17.311  1.7363 16.984  2.3586 0.3265266      2.928802  
1 1 1 19 4  22 o 25.843  1.1144 6.9649  0.5628  7.5063  0.7413  6.2280  0.8649  27.131  1.3662 24.556  1.7610 2.574947       2.228854  
1 1 1 19 4  23 o 7.8091  2.2505 0.4321  0.5360  0.4984  0.6543  0.2968  0.9343  7.6550  2.9760 7.9632  3.3768 -0.3081732     4.501060  
1 1 1 19 4  24 o 20.169  1.3675 4.5436  0.5107  5.1666  0.6456  3.5015  0.8350  22.369  1.4431 17.969  2.3233 4.399641       2.735053  
1 1 1 19 4  25 o 19.188  1.3719 3.6566  0.5094  2.7842  0.6365  5.2108  0.8495  16.192  1.9654 22.184  1.9147 -5.992376      2.743831  
1 1 1 19 4  26 o 10.345  2.1025 1.2843  0.4714  0.9240  0.6559  1.6693  0.6779  8.8916  3.0528 11.798  2.8917 -2.906084      4.204939  
1 1 1 19 4  27 o 7.7506  2.1081 0.5997  0.4610  0.5590  0.6472  0.6415  0.6569  7.6086  2.9595 7.8926  3.0031 -0.2839622     4.216273  
1 1 1 19 4  28 o 10.045  2.1818 1.2902  0.4799  1.2333  0.6611  1.3536  0.6978  9.8405  3.0480 10.249  3.1227 -0.4083710     4.363610  
1 1 1 19 4  29 o 9.2038  2.3507 0.6666  0.5600  0.0542  0.6650  2.1584  1.0380  6.1829  2.7328 12.225  3.8257 -6.041896      4.701459  
1 1 1 19 4  30 o 7.3277  2.1631 0.5157  0.5227  0.5102  0.6783  0.5238  0.8203  7.1867  2.9488 7.4686  3.1654 -0.2818656     4.326109  
1 1 1 19 4  31 o 6.2084  1.9330 0.0454  0.4914  0.5507  0.6913  -0.4706 0.6986  7.2098  2.9707 5.2070  2.4740 2.002748       3.865925  
1 1 1 19 5  0  o 25.782  1.3118 6.7106  0.6727  6.7106  0.6727  6.7106  0.6727  25.782  1.3118 25.782  1.3118 0.000000       0.000000  
1 1 1 19 5  1  o 39.434  0.7080 15.584  0.5577  16.645  0.7950  14.556  0.7824  40.758  0.9753 38.110  1.0266 2.647732       1.415976  
1 1 1 19 5  2  o 34.976  0.8259 12.325  0.5721  11.824  0.8616  12.721  0.7652  34.329  1.2549 35.623  1.0740 -1.293552      1.651783  
1 1 1 19 5  3  o 95.707  0.8180 91.864  1.5656  92.242  2.2072  91.481  2.2211  95.907  1.1507 95.508  1.1628 0.3992767      1.635912  
1 1 1 19 5  4  o 46.000  0.7341 20.997  0.6625  20.171  0.8500  22.276  1.0575  44.868  0.9472 47.133  1.1218 -2.264900      1.468248  
1 1 1 19 5  5  o 60.845  0.6361 37.059  0.7734  36.375  1.0684  37.811  1.1210  60.258  0.8865 61.432  0.9124 -1.174408      1.272117  
1 1 1 19 5  6  o 14.639  1.5280 2.2140  0.4320  2.5606  0.6076  1.8597  0.6144  15.931  1.9071 13.347  2.3879 2.584096       3.055969  
1 1 1 19 5  7  o 9.8464  1.9220 0.9870  0.4256  1.5575  0.6001  0.4093  0.6038  12.153  2.5501 7.5395  2.8762 4.613857       3.843929  
1 1 1 19 5  8  f 11.212  1.9131 1.3302  0.4247  1.1849  0.5893  1.4873  0.6128  10.576  2.7578 11.849  2.6523 -1.273643      3.826262  
1 1 1 19 5  9  o 17.011  1.2907 2.9224  0.4389  2.8944  0.6099  2.9524  0.6321  16.929  1.8013 17.093  1.8489 -0.1644344     2.581329  
1 1 1 19 5  10 o 7.8496  2.0183 0.5001  0.4223  0.7451  0.5871  0.2374  0.6079  8.7077  2.8887 6.9915  2.8195 1.716155       4.036587  
1 1 1 19 5  11 o 9.3042  1.9416 0.8428  0.4319  1.4387  0.6052  0.2242  0.6166  11.626  2.6592 6.9819  2.8297 4.644472       3.883114  
1 1 1 19 5  12 o 6.2116  1.8794 -0.0094 0.4155  -0.0914 0.5704  0.0834  0.6064  5.8930  2.5708 6.5303  2.7423 -0.6373053     3.758897  
1 1 1 19 5  13 o 7.3837  2.0137 0.3488  0.4285  0.1345  0.5896  0.5885  0.6237  6.5857  2.7310 8.1817  2.9599 -1.595975      4.027318  
1 1 1 19 5  14 o 32.631  0.8214 10.716  0.5357  10.865  0.7474  10.559  0.7683  32.868  1.1369 32.393  1.1859 0.4746284      1.642834  
1 1 1 19 5  15 o 33.546  0.7599 11.403  0.4982  11.752  0.6455  10.888  0.7836  34.208  0.9435 32.885  1.1915 1.323296       1.519812  
1 1 1 19 5  16 o 25.228  1.1542 6.0403  0.5381  5.4367  0.6350  7.5779  1.0134  23.194  1.3689 27.262  1.8587 -4.068333      2.308343  
1 1 1 19 5  17 o 29.563  1.1452 8.8622  0.6602  8.7389  0.8422  9.0589  1.0632  29.354  1.4346 29.772  1.7855 -0.4184036     2.290425  
1 1 1 19 5  18 o 13.086  2.1675 1.9100  0.5577  1.7941  0.8099  2.0145  0.7692  12.659  3.1963 13.514  2.9285 -0.8544559     4.335047  
1 1 1 19 5  19 o 26.573  1.1726 7.2300  0.6225  6.9531  0.8886  7.4968  0.8723  26.056  1.7053 27.090  1.6099 -1.034348      2.345154  
1 1 1 19 5  20 o 8.9229  2.0635 0.8541  0.4588  1.1953  0.5705  0.2293  0.7719  10.398  2.7143 7.4480  3.1089 2.949860       4.127096  
1 1 1 19 5  21 o 7.6886  2.1135 0.4704  0.4563  0.5206  0.5686  0.3797  0.7647  7.5992  2.8167 7.7779  3.1516 -0.1786442     4.226899  
1 1 1 19 5  22 o 16.018  2.0037 3.2930  0.5214  3.8091  0.6131  1.9449  0.9909  19.247  1.5928 12.789  3.6772 6.457916       4.007372  
1 1 1 19 5  23 o 12.118  2.2988 1.5581  0.5445  1.1625  0.6556  2.4376  0.9775  10.024  3.0213 14.212  3.4653 -4.187604      4.597507  
1 1 1 19 5  24 o 8.4881  2.3010 0.6453  0.5034  0.5129  0.5938  0.9834  0.9491  7.4598  2.8504 9.5163  3.6131 -2.056551      4.602093  
1 1 1 19 5  25 o 10.086  2.0827 1.2641  0.4803  1.6367  0.6038  0.6222  0.7925  11.947  2.5996 8.2240  3.2547 3.723380       4.165428  
1 1 1 19 5  26 o 8.0357  2.1823 0.6507  0.4782  0.6290  0.5963  0.6897  0.8007  7.7604  2.8828 8.3111  3.2771 -0.5507555     4.364614  
1 1 1 19 5  27 o 12.461  2.0328 2.1672  0.5408  2.8421  0.6602  0.7910  0.9427  16.181  2.0399 8.7402  3.5167 7.440880       4.065548  
1 1 1 19 5  28 o 7.5012  2.1908 0.5082  0.5401  0.7262  0.6480  0.0124  0.9774  7.9602  2.9957 7.0422  3.1976 0.9180355      4.381694  
1 1 1 19 5  29 o 7.1543  2.1320 0.3924  0.5128  0.3723  0.6608  0.4230  0.8132  6.9124  2.8803 7.3963  3.1440 -0.4839344     4.263910  
1 1 1 19 5  30 o 6.8990  2.0261 0.3408  0.4890  0.7809  0.6825  -0.1235 0.7010  7.9682  3.0526 5.8299  2.6648 2.138292       4.052119  
1 1 1 19 5  31 o 9.5794  2.1914 1.2544  0.5040  0.7706  0.6869  1.8186  0.7418  7.7816  3.0442 11.377  3.1531 -3.595609      4.382818  
1 1 1 19 6  0  o 54.539  0.8872 29.794  0.9672  29.794  0.9672  29.794  0.9672  54.539  0.8872 54.539  0.8872 0.000000       0.000000  
1 1 1 19 6  1  o 24.059  1.0630 5.6356  0.5027  6.8751  0.8065  4.8476  0.6430  26.152  1.5419 21.966  1.4636 4.186419       2.125899  
1 1 1 19 6  2  o 49.384  0.6372 24.432  0.6293  24.392  0.8848  24.472  0.8952  49.344  0.8966 49.425  0.9057 -0.8026505E-01 1.274405  
1 1 1 19 6  3  f 9.3473  2.0227 0.8903  0.4168  1.0340  0.5865  0.7437  0.5923  9.9461  2.8191 8.7485  2.9014 1.197517       4.045475  
1 1 1 19 6  4  o 48.599  0.7518 23.688  0.7306  24.210  1.0305  23.161  1.0359  49.139  1.0485 48.060  1.0777 1.079380       1.503618  
1 1 1 19 6  5  o 17.188  1.4647 2.9819  0.5030  2.8080  0.6980  3.1699  0.7256  16.666  2.0941 17.711  2.0484 -1.045376      2.929396  
1 1 1 19 6  6  o 21.379  1.0386 4.5744  0.4421  4.0039  0.6044  5.2308  0.6484  19.949  1.5149 22.809  1.4213 -2.860765      2.077259  
1 1 1 19 6  7  f 47.654  0.6490 22.758  0.6184  22.553  0.8619  22.977  0.8877  47.434  0.9085 47.875  0.9271 -0.4414825     1.298093  
1 1 1 19 6  8  o 35.743  0.7358 12.820  0.5252  12.857  0.7235  12.778  0.7635  35.802  1.0105 35.684  1.0698 0.1176224      1.471573  
1 1 1 19 6  9  o 29.777  0.8238 8.8896  0.4902  8.5069  0.6762  9.3133  0.7115  29.103  1.1618 30.450  1.1684 -1.347435      1.647642  
1 1 1 19 6  10 o 34.042  0.7608 11.638  0.5177  11.731  0.7218  11.540  0.7429  34.184  1.0558 33.899  1.0958 0.2851715      1.521640  
1 1 1 19 6  11 o 18.988  1.1745 3.6465  0.4451  3.7057  0.6127  3.5804  0.6477  19.159  1.5989 18.818  1.7209 0.3406696      2.349082  
1 1 1 19 6  12 o 12.002  1.8421 1.5188  0.4310  1.1765  0.5855  1.9234  0.6366  10.495  2.7547 13.509  2.4463 -3.013910      3.684133  
1 1 1 19 6  13 o 7.2516  1.9200 0.2654  0.4234  0.8059  0.5851  -0.3287 0.6134  8.9138  2.8827 5.5895  2.5367 3.324318       3.839904  
1 1 1 19 6  14 o 6.2051  1.9690 -0.2242 0.4363  -0.2686 0.5025  -0.0882 0.8796  5.0698  2.2989 7.3404  3.1974 -2.270577      3.938095  
1 1 1 19 6  15 o 15.231  1.8484 2.4634  0.4873  2.4905  0.5734  2.3929  0.9246  15.646  1.8324 14.816  3.2106 0.8296938      3.696752  
1 1 1 19 6  16 o 8.0833  2.0502 0.5376  0.4852  1.0083  0.5793  -0.5692 0.8883  9.6902  2.8198 6.4765  2.9768 3.213782       4.100333  
1 1 1 19 6  17 o 12.446  1.8606 1.5480  0.4321  1.2237  0.5271  2.2126  0.7546  10.614  2.5177 14.278  2.7402 -3.664088      3.721202  
1 1 1 19 6  18 o 7.1838  2.0500 0.2756  0.4301  0.1888  0.5239  0.4553  0.7535  6.3488  2.5959 8.0187  3.1735 -1.669915      4.100007  
1 1 1 19 6  19 o 19.821  1.3104 4.0151  0.5128  3.8650  0.6684  4.2299  0.7994  19.413  1.7216 20.230  1.9759 -0.8161831     2.620708  
1 1 1 19 6  20 o 20.020  1.4830 4.1620  0.5929  4.3595  0.8686  3.9897  0.8112  20.454  2.1232 19.586  2.0709 0.8674240      2.965953  
1 1 1 19 6  21 o 5.3407  1.7657 -0.6906 0.4902  -0.2030 0.6513  -1.3280 0.7446  5.9242  2.6548 4.7571  2.3286 1.167162       3.531333  
1 1 1 19 6  22 o 6.4318  1.9685 -0.1400 0.4577  -0.4584 0.5685  0.4471  0.7720  4.9703  2.3216 7.8932  3.1797 -2.922878      3.937037  
1 1 1 19 6  23 o 6.2509  1.9664 -0.2206 0.4952  -0.5460 0.6406  0.2629  0.7808  5.1549  2.4204 7.3469  3.0998 -2.191987      3.932830  
1 1 1 19 6  24 o 8.1530  2.2947 0.4280  0.5383  0.1219  0.6532  1.0758  0.9503  6.5303  2.7980 9.7758  3.6378 -3.245536      4.589425  
1 1 1 19 6  25 o 17.919  1.6778 3.6964  0.5543  4.3400  0.7318  2.8299  0.8491  20.249  1.8071 15.589  2.8275 4.659964       3.355654  
1 1 1 19 6  26 o 6.7167  2.1213 -0.1095 0.5235  -0.3172 0.6176  0.4212  0.9871  5.3630  2.4720 8.0703  3.4481 -2.707268      4.242663  
1 1 1 19 6  27 o 7.7355  2.2472 0.5289  0.5361  0.6092  0.6379  0.3358  0.9893  7.6831  2.9489 7.7879  3.3916 -0.1047935     4.494360  
1 1 1 19 6  28 o 10.181  2.2443 1.3376  0.5096  1.6165  0.7527  1.1015  0.6925  11.089  3.2101 9.2730  3.1373 1.816509       4.488635  
1 1 1 19 6  29 f 10.872  2.0139 1.5529  0.4951  2.2920  0.6785  0.7111  0.7242  13.826  2.5494 7.9172  3.1182 5.908944       4.027717  
1 1 1 19 6  30 o 6.5999  2.0075 0.2584  0.4830  0.0362  0.6628  0.5100  0.7054  5.9910  2.6816 7.2089  2.9881 -1.217831      4.014963  
1 1 1 19 6  31 o 7.9704  2.1904 0.8517  0.5001  0.8296  0.6813  0.8774  0.7363  7.8968  3.0436 8.0441  3.1509 -0.1473470     4.380799  
1 1 1 19 7  0  o 56.147  0.8806 31.577  0.9883  31.577  0.9883  31.577  0.9883  56.147  0.8806 56.147  0.8806 0.000000       0.000000  
1 1 1 19 7  1  o 57.178  0.6828 32.884  0.7701  33.508  1.0141  32.034  1.1837  57.832  0.8768 56.524  1.0471 1.308350       1.365699  
1 1 1 19 7  2  o 20.569  1.0479 4.2534  0.4309  4.0814  0.6056  4.4298  0.6132  20.147  1.5029 20.992  1.4606 -0.8454494     2.095727  
1 1 1 19 7  3  f 9.7439  1.9153 0.9783  0.4133  1.4536  0.5783  0.4819  0.5909  11.738  2.5352 7.7493  2.8716 3.989140       3.830615  
1 1 1 19 7  4  o 87.088  0.6679 76.021  1.1632  75.869  1.6364  76.175  1.6538  87.001  0.9405 87.175  0.9486 -0.1735611     1.335753  
1 1 1 19 7  5  o 10.159  2.1519 1.0481  0.4624  1.1994  0.7430  0.9525  0.5908  10.729  3.2129 9.5889  2.8637 1.140368       4.303883  
1 1 1 19 7  6  o 44.624  0.7487 19.965  0.6674  19.706  0.9197  20.253  0.9701  44.322  1.0375 44.927  1.0796 -0.6049500     1.497327  
1 1 1 19 7  7  o 24.580  0.9179 6.0910  0.4496  6.3427  0.6188  5.8096  0.6544  25.126  1.2315 24.035  1.3614 1.091455       1.835740  
1 1 1 19 7  8  o 22.319  0.9943 5.0549  0.4401  5.5775  0.6079  4.4792  0.6380  23.553  1.2905 21.086  1.5129 2.467201       1.988532  
1 1 1 19 7  9  o 15.580  1.3441 2.4548  0.4182  2.4074  0.5742  2.5084  0.6104  15.424  1.8615 15.736  1.9394 -0.3122158     2.688243  
1 1 1 19 7  10 o 12.404  1.7440 1.6233  0.4171  1.5552  0.5782  1.6971  0.6024  12.125  2.4702 12.682  2.4627 -0.5572023     3.488050  
1 1 1 19 7  11 o 30.997  0.8022 9.5972  0.4957  8.7533  0.6719  10.606  0.7345  29.510  1.1383 32.484  1.1306 -2.974138      1.604380  
1 1 1 19 7  12 o 25.260  0.8614 6.4123  0.4228  6.3845  0.5373  6.4576  0.6852  25.207  1.0659 25.313  1.3535 -0.1067314     1.722770  
1 1 1 19 7  13 o 22.873  1.2105 4.9276  0.4726  4.6161  0.5349  6.0369  1.0094  21.410  1.2492 24.335  2.0739 -2.925150      2.421058  
1 1 1 19 7  14 o 39.836  0.8796 15.873  0.6244  15.734  0.7310  16.248  1.2006  39.584  0.9233 40.088  1.4975 -0.5044746     1.759265  
1 1 1 19 7  15 o 16.385  1.5087 2.8294  0.4599  2.9795  0.5656  2.5364  0.7902  17.128  1.6510 15.642  2.5257 1.485635       3.017414  
1 1 1 19 7  16 o 7.0972  1.9501 0.3364  0.4178  0.6137  0.5044  -0.2700 0.7459  7.8758  2.6775 6.3186  2.8361 1.557186       3.900286  
1 1 1 19 7  17 o 30.853  0.8936 9.7313  0.5138  9.9043  0.6257  9.3731  0.9002  31.350  0.9980 30.356  1.4827 0.9933758      1.787255  
1 1 1 19 7  18 o 8.3168  2.1389 0.6303  0.4379  0.5944  0.5304  0.7070  0.7758  7.8176  2.7393 8.8159  3.2856 -0.9983373     4.277760  
1 1 1 19 7  19 o 16.411  1.4574 2.5477  0.4547  2.0226  0.5488  3.6978  0.8121  13.982  1.9624 18.841  2.1553 -4.858534      2.914794  
1 1 1 19 7  20 o 14.056  1.8072 2.1966  0.4618  2.3269  0.5674  1.9409  0.7949  14.999  1.8915 13.113  3.0799 1.885483       3.614413  
1 1 1 19 7  21 f 11.118  2.1821 1.3683  0.4989  1.1400  0.6508  1.6938  0.7770  10.082  3.0046 12.154  3.1654 -2.072752      4.364282  
1 1 1 19 7  22 o 18.678  1.6077 3.7037  0.5979  4.2168  0.8814  3.2664  0.8138  19.899  2.2147 17.456  2.3310 2.442827       3.215385  
1 1 1 19 7  23 o 28.156  1.0365 8.3578  0.5541  8.7823  0.6949  7.6166  0.9182  29.315  1.1852 26.996  1.7007 2.319798       2.072900  
1 1 1 19 7  24 o 8.2909  2.3121 0.6341  0.5560  0.7330  0.6872  0.4468  0.9461  8.3908  3.0993 8.1910  3.4318 0.1997862      4.624201  
1 1 1 19 7  25 o 8.6298  2.2541 0.8442  0.5248  1.0571  0.6207  0.3103  0.9830  9.4085  2.9612 7.8511  3.3994 1.557353       4.508290  
1 1 1 19 7  26 o 5.9970  1.9846 -0.5035 0.5061  -0.6974 0.5878  0.0519  0.9946  4.5999  2.2087 7.3941  3.2979 -2.794176      3.969201  
1 1 1 19 7  27 o 17.288  1.5346 3.2689  0.5018  3.1570  0.6147  3.4923  0.8689  17.126  1.7945 17.449  2.4898 -0.3230553     3.069140  
1 1 1 19 7  28 o 5.1377  1.7299 -0.5610 0.4768  -0.3883 0.5923  -0.8791 0.8037  5.0208  2.3520 5.2546  2.5375 -0.2338672     3.459887  
1 1 1 19 7  29 o 4.6301  1.5877 -0.9180 0.4723  -0.4573 0.6470  -1.4433 0.6909  5.0884  2.4013 4.1718  2.0776 0.9166651      3.175351  
1 1 1 19 7  30 o 10.066  2.1589 1.3491  0.4971  0.8506  0.6778  1.9296  0.7314  8.1358  3.0633 11.995  3.0428 -3.859513      4.317745  
1 1 1 19 8  0  o 4.9818  3.0389 0.2435  0.5594  0.2435  0.5594  0.2435  0.5594  4.9818  3.0389 4.9818  3.0389 0.000000       0.000000  
1 1 1 19 8  1  o 11.773  1.7563 1.4615  0.4005  1.5045  0.5667  1.4185  0.5662  11.956  2.4544 11.591  2.5130 0.3650265      3.512691  
1 1 1 19 8  2  o 37.693  0.6769 14.239  0.5101  14.055  0.7114  14.433  0.7318  37.443  0.9500 37.942  0.9644 -0.4983826     1.353709  
1 1 1 19 8  3  o 44.662  0.6314 19.980  0.5637  19.636  0.7829  20.350  0.8123  44.264  0.8844 45.059  0.9013 -0.7952538     1.262725  
1 1 1 19 8  4  o 31.077  0.8577 9.7214  0.5200  9.5970  0.8298  9.8019  0.6672  30.898  1.3428 31.256  1.0674 -0.3582363     1.715363  
1 1 1 19 8  5  o 7.7779  1.8896 0.4710  0.3842  0.0635  0.5271  0.9332  0.5613  6.0904  2.5571 9.4653  2.7826 -3.374890      3.779132  
1 1 1 19 8  6  o 50.319  0.6616 25.392  0.6623  25.377  0.9883  25.403  0.8924  50.299  0.9824 50.339  0.8864 -0.4032135E-01 1.323196  
1 1 1 19 8  7  o 12.946  1.8189 1.7705  0.4532  1.7791  0.6183  1.7606  0.6661  13.004  2.4665 12.888  2.6739 0.1164951      3.637781  
1 1 1 19 8  8  o 54.524  0.6167 29.821  0.6722  30.665  0.9468  28.963  0.9545  55.305  0.8559 53.743  0.8880 1.562160       1.233351  
1 1 1 19 8  9  o 21.877  0.9783 4.8185  0.4272  4.7935  0.5849  4.8470  0.6253  21.821  1.3402 21.933  1.4256 -0.1117783     1.956598  
1 1 1 19 8  10 f 16.368  1.2680 2.7003  0.4140  2.5382  0.5607  2.8947  0.6138  15.833  1.7705 16.903  1.8157 -1.069867      2.536026  
1 1 1 19 8  11 o 24.023  1.2093 6.1548  0.4536  6.3632  0.5083  5.3393  1.0055  25.171  1.0097 22.874  2.1978 2.296782       2.418650  
1 1 1 19 8  12 o 13.334  1.9704 1.9015  0.4396  1.9284  0.4997  1.8092  0.9248  13.786  1.8123 12.881  3.4993 0.9045725      3.940722  
1 1 1 19 8  13 o 37.676  0.9077 14.577  0.5815  14.832  0.6690  13.788  1.1761  38.443  0.8701 36.908  1.5933 1.534470       1.815394  
1 1 1 19 8  14 o 12.439  1.8391 1.6300  0.4244  1.6225  0.5149  1.6458  0.7492  12.595  2.0441 12.284  3.0579 0.3110666      3.678175  
1 1 1 19 8  15 o 8.4314  2.0289 0.7217  0.4046  0.8446  0.4871  0.4480  0.7266  8.8956  2.5849 7.9672  3.1280 0.9283900      4.057837  
1 1 1 19 8  16 o 31.155  0.8642 9.6806  0.4958  9.4746  0.5921  10.164  0.9072  30.673  0.9652 31.637  1.4337 -0.9637089     1.728330  
1 1 1 19 8  17 o 9.1509  2.1258 0.8485  0.4254  0.7923  0.5119  0.9738  0.7650  8.6308  2.6838 9.6710  3.2974 -1.040106      4.251579  
1 1 1 19 8  18 o 15.102  1.6519 2.3897  0.4444  2.3453  0.5308  2.4940  0.8130  15.115  1.7558 15.090  2.7987 0.2403355E-01  3.303832  
1 1 1 19 8  19 o 6.5703  1.9164 0.1638  0.4234  0.4340  0.5148  -0.4008 0.7441  7.1266  2.6725 6.0140  2.7475 1.112601       3.832889  
1 1 1 19 8  20 f 7.9457  2.0634 0.5965  0.4367  0.7875  0.5286  0.1859  0.7751  8.5704  2.7369 7.3211  3.0886 1.249310       4.126720  
1 1 1 19 8  21 o 11.582  1.9853 1.5658  0.4490  1.7322  0.5451  1.2148  0.7917  12.826  2.1249 10.337  3.3542 2.489202       3.970614  
1 1 1 19 8  22 o 14.662  1.8901 2.4146  0.5368  2.5070  0.7213  2.3000  0.8037  15.222  2.3692 14.102  2.9456 1.120738       3.780176  
1 1 1 19 8  23 o 23.952  1.6041 6.1992  0.7644  7.0145  1.0983  5.4331  1.0646  25.573  2.1473 22.331  2.3836 3.241405       3.208181  
1 1 1 19 8  24 o 14.770  2.7735 2.6857  0.7863  2.3677  0.9450  3.4010  1.4173  13.821  3.4303 15.719  4.3590 -1.897739      5.546944  
1 1 1 19 8  25 f 8.1446  2.0837 0.7133  0.4976  1.1159  0.5808  -0.3974 0.9646  9.6787  2.8257 6.6104  3.0630 3.068299       4.167336  
1 1 1 19 8  26 o 11.925  2.1023 1.7904  0.4898  1.9333  0.6037  1.5152  0.8380  13.003  2.4118 10.847  3.4440 2.156196       4.204549  
1 1 1 19 8  27 o 15.100  1.8125 2.6637  0.5035  2.6295  0.6212  2.7292  0.8594  15.439  2.0118 14.760  3.0155 0.6796646      3.625058  
1 1 1 19 8  28 o 13.007  2.0483 2.1665  0.5064  2.3332  0.6219  1.8387  0.8724  14.437  2.1539 11.576  3.4846 2.861708       4.096591  
1 1 1 19 8  29 o 11.091  2.2389 1.6220  0.5002  1.4933  0.6116  1.8818  0.8692  10.781  2.8087 11.401  3.4874 -0.6205578     4.477794  
1 1 1 19 8  30 o 4.8552  1.6590 -0.7075 0.4865  -0.7385 0.6577  -0.6701 0.7232  4.6798  2.2661 5.0305  2.4238 -0.3506751     3.318093  
1 1 1 19 9  0  o 74.338  0.8827 55.349  1.3120  55.349  1.3120  55.349  1.3120  74.338  0.8827 74.338  0.8827 0.000000       0.000000  
1 1 1 19 9  1  o 26.565  0.8277 7.0840  0.4387  6.4442  0.6124  7.7583  0.6288  25.330  1.2089 27.800  1.1309 -2.470444      1.655366  
1 1 1 19 9  2  o 62.557  0.5994 39.171  0.7493  38.099  1.0341  40.356  1.0873  61.658  0.8386 63.455  0.8567 -1.796570      1.198827  
1 1 1 19 9  3  o 22.437  0.9110 5.0520  0.4083  4.7245  0.5659  5.4077  0.5898  21.678  1.3051 23.196  1.2712 -1.517820      1.821930  
1 1 1 19 9  4  f 43.812  0.6151 19.242  0.5388  19.871  0.7647  18.621  0.7593  44.524  0.8588 43.099  0.8809 1.425335       1.230225  
1 1 1 19 9  5  o 25.100  0.8264 6.3078  0.4142  5.9300  0.5669  6.7401  0.6065  24.297  1.1666 25.903  1.1707 -1.606028      1.652746  
1 1 1 19 9  6  o 39.591  0.6369 15.666  0.5032  14.959  0.6847  16.496  0.7420  38.625  0.8863 40.557  0.9148 -1.932350      1.273727  
1 1 1 19 9  7  o 10.073  1.8864 1.0793  0.4015  0.6714  0.5755  1.4660  0.5603  8.3783  2.8600 11.767  2.4605 -3.389030      3.772739  
1 1 1 19 9  8  o 8.7204  2.0594 0.7178  0.4229  0.5353  0.5607  0.9586  0.6440  7.8052  2.8080 9.6357  3.0131 -1.830480      4.118718  
1 1 1 19 9  9  o 25.878  0.9217 6.6171  0.3993  6.5155  0.4525  6.9744  0.8488  25.485  0.8878 26.271  1.6155 -0.7863121     1.843351  
1 1 1 19 9  10 o 26.588  1.0373 6.8884  0.4368  6.7376  0.4844  7.5442  1.0100  25.909  0.9349 27.268  1.8520 -1.359564      2.074551  
1 1 1 19 9  11 o 23.869  1.1804 5.9156  0.4406  6.0100  0.4914  5.5289  0.9946  24.460  1.0045 23.277  2.1364 1.182869       2.360778  
1 1 1 19 9  12 o 39.228  0.8606 15.452  0.5534  15.419  0.6240  15.574  1.1980  39.209  0.7957 39.247  1.5262 -0.3880692E-01 1.721210  
1 1 1 19 9  13 o 8.9045  2.0621 0.7166  0.3809  0.5998  0.4409  1.0597  0.7559  7.7123  2.5032 10.097  3.2777 -2.384299      4.124243  
1 1 1 19 9  14 f 7.8930  1.9854 0.5955  0.3802  0.7032  0.4425  0.2919  0.7430  8.1854  2.4853 7.6007  3.0969 0.5847311      3.970885  
1 1 1 19 9  15 o 10.965  1.9323 1.2622  0.3897  1.1976  0.4583  1.4311  0.7407  10.563  2.2377 11.367  3.1508 -0.8039799     3.864569  
1 1 1 19 9  16 o 23.444  1.0292 5.6088  0.4366  5.6368  0.5182  5.5403  0.8103  23.629  1.0965 23.259  1.7420 0.3702412      2.058360  
1 1 1 19 9  17 o 17.263  1.4237 3.3073  0.4258  3.6034  0.5061  2.5905  0.7876  18.840  1.3432 15.685  2.5108 3.155156       2.847481  
1 1 1 19 9  18 o 7.2120  1.9831 0.3919  0.4167  0.5986  0.4982  -0.0896 0.7604  7.7389  2.6602 6.6851  2.9418 1.053795       3.966259  
1 1 1 19 9  19 f 24.291  1.0751 6.2834  0.4756  6.7120  0.5778  5.3827  0.8376  25.751  1.1219 22.832  1.8343 2.919279       2.150181  
1 1 1 19 9  20 o 10.072  2.0483 1.1953  0.4576  1.5083  0.5718  0.6377  0.7632  11.688  2.5179 8.4562  3.2314 3.232087       4.096533  
1 1 1 19 9  21 o 21.460  1.4165 4.7138  0.5354  4.5633  0.6208  5.1507  1.0578  21.060  1.4740 21.861  2.4195 -0.8007660     2.833093  
1 1 1 19 9  22 o 19.058  1.7124 4.2301  0.5451  4.5569  0.6471  3.4319  1.0113  20.962  1.5436 17.155  3.0572 3.806187       3.424776  
1 1 1 19 9  23 o 10.505  2.3532 1.1710  0.4908  0.9992  0.5616  1.7260  1.0097  9.3135  2.7941 11.697  3.7872 -2.383015      4.706357  
1 1 1 19 9  24 o 11.190  2.3891 1.6650  0.6326  0.8152  1.0573  2.1390  0.7896  9.0601  3.6934 13.319  3.0314 -4.259351      4.778115  
1 1 1 19 9  25 o 8.3237  2.3957 0.6117  0.6168  0.4731  0.8005  0.8143  0.9678  7.7474  3.1952 8.9000  3.5705 -1.152607      4.791471  
1 1 1 19 9  26 o 13.883  1.9549 2.5253  0.4974  3.0090  0.6155  1.6148  0.8445  16.715  1.8412 11.051  3.4492 5.664394       3.909811  
1 1 1 19 9  27 o 8.1022  2.1497 0.4749  0.4806  -0.0113 0.5839  1.4966  0.8464  5.7213  2.5406 10.483  3.4684 -4.761868      4.299322  
1 1 1 19 9  28 o 5.4450  1.8210 -0.6709 0.4851  -1.0726 0.5934  0.1383  0.8423  4.0820  2.0122 6.8080  3.0357 -2.726037      3.642066  
1 1 1 19 9  29 o 7.0160  2.1194 0.3600  0.5000  0.2035  0.6130  0.6709  0.8640  6.2037  2.6853 7.8283  3.2797 -1.624561      4.238814  
1 1 1 19 9  30 o 10.385  2.1936 1.2324  0.5179  0.5110  0.6269  2.7840  0.9194  6.9074  2.8346 13.863  3.3486 -6.955946      4.387242  
1 1 1 19 10 0  o 36.018  0.9277 13.017  0.6673  13.017  0.6673  13.017  0.6673  36.018  0.9277 36.018  0.9277 0.000000       0.000000  
1 1 1 19 10 1  o 33.730  0.6732 11.403  0.4539  10.959  0.6332  11.873  0.6511  33.054  0.9578 34.406  0.9462 -1.352150      1.346377  
1 1 1 19 10 2  o 28.856  0.7312 8.3571  0.4220  8.4222  0.5951  8.2914  0.5984  28.969  1.0272 28.742  1.0409 0.2271843      1.462370  
1 1 1 19 10 3  o 6.4505  1.8069 0.2130  0.3535  0.3935  0.4973  0.0286  0.5026  7.0529  2.6303 5.8481  2.4782 1.204771       3.613822  
1 1 1 19 10 4  o 25.182  0.7941 6.3405  0.3979  5.4941  0.5447  7.3090  0.5826  23.384  1.1646 26.980  1.0797 -3.596071      1.588115  
1 1 1 19 10 5  o 34.981  0.6436 12.260  0.4494  12.070  0.6146  12.479  0.6587  34.692  0.8858 35.269  0.9338 -0.5770149     1.287116  
1 1 1 19 10 6  o 17.857  1.0174 3.1826  0.3616  2.8561  0.4847  3.5922  0.5429  16.834  1.4397 18.880  1.4379 -2.045370      2.034745  
1 1 1 19 10 7  o 27.556  0.6836 7.4221  0.3417  7.1631  0.4022  8.0942  0.6480  26.734  0.7522 28.377  1.1417 -1.643320      1.367214  
1 1 1 19 10 8  o 32.706  1.3537 11.356  0.4823  11.458  0.5045  10.266  1.6449  33.811  0.7460 31.600  2.6026 2.210884       2.707418  
1 1 1 19 10 9  o 16.168  2.2525 2.7636  0.3631  2.7627  0.3756  2.7770  1.4199  16.575  1.1330 15.761  4.3602 0.8144741      4.505040  
1 1 1 19 10 10 o 14.082  1.8343 2.2519  0.3441  2.3198  0.3713  1.8398  0.9145  15.180  1.2232 12.984  3.4586 2.195381       3.668549  
1 1 1 19 10 11 o 26.573  0.8997 7.2544  0.3878  7.3569  0.4375  6.8784  0.8382  27.081  0.8078 26.065  1.6078 1.016033       1.799318  
1 1 1 19 10 12 o 10.945  1.8091 1.3031  0.3340  1.3438  0.3739  1.1425  0.7425  11.511  1.6241 10.379  3.2332 1.132036       3.618231  
1 1 1 19 10 13 o 10.184  1.7674 1.2653  0.3427  1.4723  0.3910  0.5787  0.7121  12.035  1.6244 8.3325  3.1395 3.702870       3.534812  
1 1 1 19 10 14 o 12.608  1.6940 1.5764  0.3575  1.4803  0.4060  1.9080  0.7544  12.044  1.6857 13.173  2.9389 -1.129295      3.388040  
1 1 1 19 10 15 o 5.7525  1.7729 -0.0077 0.3591  0.1288  0.4148  -0.4155 0.7172  5.6120  2.3049 5.8930  2.6944 -0.2810631     3.545761  
1 1 1 19 10 16 o 11.299  1.8755 1.4454  0.3892  1.5466  0.4549  1.1690  0.7519  12.263  1.8546 10.334  3.2605 1.928814       3.751075  
1 1 1 19 10 17 o 8.8667  1.9156 0.9039  0.3889  1.1417  0.4578  0.2870  0.7373  10.260  2.2897 7.4737  3.0718 2.785879       3.831278  
1 1 1 19 10 18 o 5.9648  1.8668 -0.2142 0.4081  -0.4013 0.4890  0.2147  0.7403  4.6494  2.1646 7.2801  3.0422 -2.630669      3.733655  
1 1 1 19 10 19 o 20.268  1.3754 4.0104  0.4836  3.7672  0.5525  4.8077  1.0002  19.205  1.4383 21.330  2.3447 -2.124462      2.750718  
1 1 1 19 10 20 o 8.2752  2.2007 0.6587  0.4707  0.7618  0.5451  0.3561  0.9338  8.4132  2.7834 8.1371  3.4095 0.2760553      4.401313  
1 1 1 19 10 21 o 22.084  1.3281 5.1013  0.4988  5.0729  0.5721  5.1913  1.0189  22.250  1.2856 21.918  2.3243 0.3324585      2.656133  
1 1 1 19 10 22 o 7.7643  2.1180 0.4424  0.4410  0.2227  0.5296  0.9392  0.7964  6.3144  2.6007 9.2141  3.3436 -2.899644      4.235920  
1 1 1 19 10 23 o 6.0198  1.9083 -0.0843 0.4504  -0.0282 0.5473  -0.2019 0.7930  5.6762  2.4969 6.3633  2.8865 -0.6870360     3.816564  
1 1 1 19 10 24 o 5.0565  1.7131 -0.7135 0.4473  -0.8655 0.5430  -0.3928 0.7887  4.1368  2.0173 5.9761  2.7694 -1.839347      3.426190  
1 1 1 19 10 25 o 8.3398  2.4204 0.1429  0.7345  1.5464  1.0925  -1.0151 0.9923  10.766  3.9151 5.9139  2.8469 4.851849       4.840734  
1 1 1 19 10 26 o 11.049  2.2882 1.5089  0.5446  1.0322  0.6976  2.2525  0.8714  9.0351  3.1438 13.064  3.3256 -4.028723      4.576354  
1 1 1 19 10 27 o 5.9617  1.8578 -0.1010 0.4768  0.4050  0.5895  -1.0590 0.8111  6.8346  2.7680 5.0887  2.4786 1.745853       3.715581  
1 1 1 19 10 28 o 10.623  2.2069 1.5604  0.4989  1.6523  0.6123  1.3787  0.8608  11.460  2.7105 9.7865  3.4835 1.673720       4.413777  
1 1 1 19 10 29 o 11.569  2.1822 1.8993  0.5134  2.0432  0.6278  1.6087  0.8922  12.869  2.5292 10.269  3.5569 2.600457       4.364456  
1 1 1 19 11 0  o 4.5520  2.8008 0.1885  0.4837  0.1885  0.4837  0.1885  0.4837  4.5520  2.8008 4.5520  2.8008 0.000000       0.000000  
1 1 1 19 11 1  o 57.292  0.5695 32.888  0.6523  32.394  0.9082  33.414  0.9375  56.848  0.7988 57.735  0.8119 -0.8860817     1.138963  
1 1 1 19 11 2  o 11.064  1.5867 1.2900  0.3393  1.2150  0.4758  1.3678  0.4841  10.719  2.2868 11.410  2.2002 -0.6909342     3.173372  
1 1 1 19 11 3  o 16.202  1.0363 2.6439  0.3356  2.5660  0.4654  2.7283  0.4844  15.955  1.4585 16.450  1.4725 -0.4954023     2.072515  
1 1 1 19 11 4  o 24.167  0.7425 5.7016  0.3537  4.8833  0.4560  6.9374  0.5603  22.052  1.0338 26.281  1.0660 -4.228571      1.484973  
1 1 1 19 11 5  o 25.958  0.6151 6.9006  0.2711  7.0329  0.3117  6.4897  0.5493  26.501  0.5880 25.415  1.0806 1.085766       1.230263  
1 1 1 19 11 6  o 30.817  1.0998 9.5781  0.6771  9.3066  0.9314  9.8826  0.9861  30.359  1.5339 31.276  1.5765 -0.9169254     2.199615  
1 1 1 19 11 7  o 37.432  1.0127 14.142  0.7575  14.874  1.0729  13.415  1.0695  38.406  1.3968 36.459  1.4668 1.947296       2.025447  
1 1 1 19 11 8  o 30.289  1.1906 9.2635  0.7184  10.470  1.0444  8.1798  0.9898  32.170  1.6233 28.409  1.7420 3.760220       2.381138  
1 1 1 19 11 9  o 29.373  1.3846 8.7677  0.8127  9.0939  1.1802  8.4735  1.1207  29.887  1.9744 28.858  1.9418 1.028959       2.769292  
1 1 1 19 11 10 o 13.781  1.9359 2.0261  0.5216  2.2906  0.7202  1.7344  0.7565  14.920  2.4136 12.643  3.0275 2.277634       3.871854  
1 1 1 19 11 11 o 8.7618  2.2311 0.6833  0.5094  0.9439  0.7189  0.4205  0.7218  9.6158  3.1965 7.9079  3.1136 1.707961       4.462269  
1 1 1 19 11 12 o 23.511  1.2011 5.6296  0.5647  5.6526  0.7944  5.6061  0.8030  23.563  1.6857 23.459  1.7115 0.1035500      2.402285  
1 1 1 19 11 13 o 19.835  0.9991 3.4785  0.2807  3.2888  0.3006  4.7694  0.7843  18.089  0.8310 21.581  1.8172 -3.491056      1.998155  
1 1 1 19 11 14 o 12.068  1.6413 1.3242  0.3056  1.1999  0.3348  1.9453  0.7485  10.853  1.5425 13.284  2.8976 -2.431381      3.282564  
1 1 1 19 11 15 o 6.2196  1.7820 0.2199  0.3348  0.3869  0.3778  -0.3906 0.7225  6.4844  2.3078 5.9549  2.7159 0.5295191      3.564008  
1 1 1 19 11 16 o 12.399  1.9364 1.5410  0.3853  1.4618  0.4262  1.8953  0.9014  11.923  1.7874 12.875  3.4356 -0.9516125     3.872755  
1 1 1 19 11 17 o 11.621  1.9875 1.5711  0.4022  1.6624  0.4508  1.2149  0.8904  12.707  1.7738 10.535  3.5573 2.171309       3.975057  
1 1 1 19 11 18 o 11.694  2.0781 1.4714  0.4217  1.4290  0.4757  1.6273  0.9119  11.527  2.1433 11.861  3.5610 -0.3340015     4.156276  
1 1 1 19 11 19 o 7.7057  2.0863 0.5341  0.4222  0.6554  0.4776  0.1003  0.9030  7.8819  2.6054 7.5295  3.2591 0.3524098      4.172535  
1 1 1 19 11 20 o 14.609  1.7539 2.5233  0.4314  2.7482  0.5113  1.9673  0.8039  16.295  1.5687 12.922  3.1376 3.373045       3.507888  
1 1 1 19 11 21 o 15.555  1.6629 2.7766  0.4428  2.9569  0.5299  2.3590  0.8063  16.871  1.5704 14.238  2.9316 2.632843       3.325721  
1 1 1 19 11 22 f 10.692  2.0993 1.3234  0.4421  1.2844  0.5317  1.4108  0.7958  10.604  2.5373 10.780  3.3451 -0.1754856     4.198545  
1 1 1 19 11 23 o 9.2329  1.9533 1.0818  0.4430  1.4771  0.5332  0.2009  0.7960  11.360  2.4189 7.1059  3.0676 4.253998       3.906559  
1 1 1 19 11 24 o 10.032  1.9903 1.3093  0.4498  1.6563  0.5450  0.5681  0.7966  12.091  2.3372 7.9715  3.2223 4.119954       3.980663  
1 1 1 19 11 25 o 14.140  2.2535 2.4730  0.5872  2.4228  0.6984  2.5941  1.0849  14.632  2.3863 13.647  3.8234 0.9851618      4.507012  
1 1 1 19 11 26 o 11.117  2.5435 1.5647  0.6531  0.9757  0.8248  2.5551  1.0695  8.8658  3.3675 13.368  3.8127 -4.502082      5.086908  
1 1 1 19 11 27 o 6.9672  2.1076 0.3383  0.5265  0.5025  0.6740  0.0810  0.8435  7.2281  2.9481 6.7063  3.0129 0.5218325      4.215271  
1 1 1 19 11 28 o 10.523  2.2526 1.5109  0.4972  1.4816  0.6004  1.5746  0.8872  10.746  2.7751 10.301  3.5489 0.4456387      4.505146  
1 1 1 19 11 29 o 6.0127  1.9282 0.0510  0.4902  0.1916  0.5886  -0.2672 0.8854  5.9889  2.6121 6.0365  2.8371 -0.4755545E-01 3.856418  
1 1 1 19 12 0  o 31.756  0.9150 10.127  0.5801  10.127  0.5801  10.127  0.5801  31.756  0.9150 31.756  0.9150 0.000000       0.000000  
1 1 1 19 12 1  o 18.219  0.9351 3.3453  0.3403  3.3832  0.4703  3.3036  0.4929  18.332  1.2826 18.107  1.3612 0.2245140      1.870283  
1 1 1 19 12 2  o 20.296  0.8058 4.1431  0.3259  4.1605  0.4428  4.1225  0.4814  20.347  1.0881 20.245  1.1889 0.1028137      1.611696  
1 1 1 19 12 3  o 10.404  2.2580 1.1325  0.5145  1.0368  0.7117  1.2373  0.7446  10.009  3.1736 10.800  3.2129 -0.7908449     4.516029  
1 1 1 19 12 4  o 15.193  1.9022 2.5164  0.5455  3.3600  0.7593  1.6164  0.7843  18.161  2.0905 12.225  3.1785 5.936243       3.804363  
1 1 1 19 12 5  o 7.6469  2.2121 0.2499  0.5365  0.1774  0.7277  0.3363  0.7940  7.3116  3.0331 7.9823  3.2209 -0.6707530     4.424265  
1 1 1 19 12 6  o 34.468  0.9513 12.046  0.6511  11.263  0.9603  12.711  0.8858  33.406  1.4373 35.529  1.2465 -2.123089      1.902533  
1 1 1 19 12 7  f 39.124  0.8409 15.405  0.6579  15.266  0.9219  15.549  0.9392  38.946  1.1835 39.302  1.1948 -0.3563576     1.681792  
1 1 1 19 12 8  o 25.681  1.1871 6.3708  0.5951  5.1513  0.7516  8.4202  0.9744  22.544  1.6670 28.818  1.6905 -6.273367      2.374222  
1 1 1 19 12 9  o 17.486  2.2603 3.1303  0.6682  3.5836  1.3673  2.9881  0.7659  17.912  3.9241 17.060  2.2445 0.8516045      4.520658  
1 1 1 19 12 10 o 28.256  1.6927 8.3916  0.9054  7.7931  1.5183  8.7219  1.1279  27.299  2.7809 29.213  1.9305 -1.913769      3.385312  
1 1 1 19 12 11 o 32.371  1.0496 10.690  0.6751  10.007  0.9926  11.277  0.9210  31.372  1.5820 33.370  1.3800 -1.997374      2.099297  
1 1 1 19 12 12 o 11.710  2.2633 1.5245  0.5967  2.2953  0.8221  0.6662  0.8675  14.464  2.9440 8.9553  3.4384 5.508341       4.526520  
1 1 1 19 12 13 o 9.2504  2.3533 0.7593  0.5940  1.2838  0.8181  0.1745  0.8638  10.802  3.3997 7.6993  3.2549 3.102247       4.706625  
1 1 1 19 12 14 o 29.702  1.2317 8.9821  0.7276  7.7556  0.9892  10.428  1.0740  27.483  1.7996 31.921  1.6823 -4.437771      2.463476  
1 1 1 19 12 15 o 12.651  2.4174 1.8202  0.6262  1.6592  0.8608  2.0011  0.9128  12.072  3.4133 13.230  3.4241 -1.157608      4.834757  
1 1 1 19 12 16 o 10.099  1.9775 0.9234  0.2893  0.8658  0.3060  1.4080  0.8872  9.0324  1.7564 11.166  3.5436 -2.133318      3.955010  
1 1 1 19 12 17 o 6.8678  1.9262 0.2798  0.3245  0.2219  0.3614  0.5213  0.7378  5.6563  2.2090 8.0793  3.1562 -2.422961      3.852444  
1 1 1 19 12 18 f 8.8481  1.9949 0.7993  0.3509  0.7608  0.3974  0.9357  0.7481  8.3385  2.3065 9.3577  3.2555 -1.019203      3.989741  
1 1 1 19 12 19 o 17.391  1.3667 3.2956  0.3961  3.4063  0.4552  2.9507  0.8038  18.262  1.2462 16.520  2.4328 1.742668       2.733413  
1 1 1 19 12 20 o 11.489  1.8678 1.7010  0.3994  1.9552  0.4635  0.9676  0.7873  13.679  1.6942 9.2989  3.3294 4.380394       3.735651  
1 1 1 19 12 21 o 15.584  1.5134 2.5238  0.4241  2.4216  0.4972  2.7963  0.8121  15.245  1.6308 15.924  2.5500 -0.6795654     3.026894  
1 1 1 19 12 22 o 6.6170  1.9871 0.1311  0.4162  -0.0111 0.4901  0.4985  0.7880  5.4202  2.3736 7.8138  3.1875 -2.393610      3.974165  
1 1 1 19 12 23 o 12.549  1.9776 1.7543  0.4436  1.6092  0.5200  2.1417  0.8498  11.965  2.2557 13.133  3.2488 -1.168255      3.955131  
1 1 1 19 12 24 o 7.0022  2.0439 0.3715  0.4438  0.4342  0.5296  0.2236  0.8131  6.8726  2.6762 7.1319  3.0899 -0.2592983     4.087761  
1 1 1 19 12 25 o 11.503  2.3729 1.6536  0.5224  1.5205  0.5990  2.0764  1.0676  11.137  2.7108 11.870  3.8953 -0.7327404     4.745738  
1 1 1 19 12 26 o 6.8699  2.1458 0.1915  0.4880  0.1541  0.5487  0.3331  1.0676  5.9800  2.5635 7.7599  3.4419 -1.779921      4.291646  
1 1 1 19 12 27 f 7.5546  2.2429 0.5397  0.5843  0.8328  0.8164  0.2318  0.8365  8.2183  3.2868 6.8908  3.0528 1.327514       4.485819  
1 1 1 19 12 28 o 11.742  2.2717 1.9720  0.5492  2.0865  0.6935  1.7793  0.8996  12.712  2.8029 10.772  3.5757 1.939758       4.543357  
1 1 1 19 13 0  o 53.209  0.8140 28.373  0.8658  28.373  0.8658  28.373  0.8658  53.209  0.8140 53.209  0.8140 0.000000       0.000000  
1 1 1 19 13 1  o 14.598  1.3321 1.9436  0.3511  2.7020  0.7005  1.6891  0.4057  16.270  2.1528 12.926  1.5694 3.344439       2.664127  
1 1 1 19 13 2  o 34.918  0.9314 12.166  0.6402  12.960  1.0112  11.634  0.8270  35.840  1.4108 33.996  1.2164 1.844215       1.862754  
1 1 1 19 13 3  o 29.532  1.0606 8.9610  0.6155  7.4645  0.9019  10.266  0.8421  27.151  1.6609 31.914  1.3194 -4.762442      2.121179  
1 1 1 19 13 4  o 16.814  1.6511 2.9516  0.5222  2.0495  0.7171  3.9705  0.7621  13.872  2.6803 19.756  1.9287 -5.883917      3.302153  
1 1 1 19 13 5  o 8.0051  2.1855 0.3875  0.5222  0.7992  0.7281  -0.0486 0.7493  9.1576  3.2093 6.8526  2.9675 2.304957       4.371019  
1 1 1 19 13 6  o 22.788  1.7846 5.2756  0.8134  5.2756  0.8134  ?       ?       22.788  1.7846 ?       ?      ?              ?         
1 1 1 19 13 7  o 20.664  1.4319 4.3402  0.5888  3.7729  0.8039  4.9966  0.8648  19.200  2.0935 22.128  1.9541 -2.928017      2.863777  
1 1 1 19 13 8  o 19.801  1.4967 4.0085  0.5916  3.7632  0.8076  4.2924  0.8690  19.152  2.1084 20.450  2.1247 -1.298166      2.993318  
1 1 1 19 13 9  o 6.9423  2.1225 -0.0749 0.5519  0.2520  0.7790  -0.4043 0.7819  7.6291  3.1499 6.2556  2.8457 1.373560       4.244956  
1 1 1 19 13 10 o 11.356  2.9823 1.2354  0.9143  1.6490  1.3163  0.8498  1.2708  12.332  4.3157 10.379  4.1171 1.953151       5.964570  
1 1 1 19 13 11 o 12.930  2.1982 1.8501  0.5562  1.7894  0.7279  1.9352  0.8621  12.734  2.9188 13.126  3.2878 -0.3920221     4.396488  
1 1 1 19 13 12 o 26.658  1.1931 7.2365  0.6252  7.0958  0.8092  7.4447  0.9847  26.390  1.5332 26.926  1.8286 -0.5357418     2.386268  
1 1 1 19 13 13 o 8.3078  2.0052 0.3380  0.5092  1.4078  0.7199  -0.7334 0.7204  11.229  3.1039 5.3868  2.5397 5.841915       4.010469  
1 1 1 19 13 14 o 11.469  2.2240 1.4803  0.5252  1.4708  0.7409  1.4898  0.7446  11.433  3.1439 11.504  3.1467 -0.7070160E-01 4.448097  
1 1 1 19 13 15 o 14.392  1.9170 2.2733  0.5315  2.3962  0.7562  2.1532  0.7473  14.810  2.6484 13.975  2.7723 0.8355532      3.834052  
1 1 1 19 13 16 o 19.254  1.4835 3.8793  0.5673  4.4303  0.8089  3.3458  0.7959  20.655  1.9582 17.853  2.2291 2.802782       2.967058  
1 1 1 19 13 17 o 5.5491  1.8376 -0.6372 0.5172  -0.9003 0.7434  -0.3904 0.7202  5.2231  2.5020 5.8751  2.6920 -0.6520677     3.675177  
1 1 1 19 13 18 o 10.252  1.7971 1.1155  0.2970  1.0982  0.3244  1.2052  0.7380  10.308  1.5734 10.196  3.2315 0.1123362      3.594131  
1 1 1 19 13 19 o 6.7299  1.9007 0.3520  0.3374  0.3967  0.3758  0.1660  0.7664  6.4048  2.2994 7.0550  3.0270 -0.6502523     3.801312  
1 1 1 19 13 20 o 13.552  1.7424 2.0631  0.3767  2.0827  0.4261  1.9930  0.8060  14.182  1.5024 12.922  3.1443 1.259355       3.484802  
1 1 1 19 13 21 o 6.3680  1.9295 0.1641  0.3896  0.1879  0.4465  0.0882  0.7975  5.8133  2.3901 6.9227  3.0297 -1.109334      3.858979  
1 1 1 19 13 22 o 10.371  1.7862 1.4903  0.4097  1.9259  0.4774  0.2729  0.7980  13.475  1.7713 7.2658  3.1023 6.209487       3.572312  
1 1 1 19 13 23 o 5.7180  1.8546 -0.2500 0.4214  -0.3599 0.4927  0.0493  0.8132  4.6232  2.1602 6.8128  3.0151 -2.189563      3.709111  
1 1 1 19 13 24 o 7.0525  2.0481 0.4196  0.4318  0.4325  0.5076  0.3859  0.8215  6.7273  2.6199 7.3777  3.1487 -0.6503935     4.096108  
1 1 1 19 13 25 o 10.308  2.2476 1.1998  0.4854  0.8386  0.5804  2.0409  0.8857  8.3359  2.8706 12.281  3.4592 -3.945021      4.495172  
1 1 1 19 13 26 o 14.425  2.1270 2.4788  0.5036  2.3298  0.5664  3.0412  1.1004  14.465  1.9579 14.385  3.7767 0.8015633E-01  4.254066  
1 1 1 19 13 27 o 12.739  2.0914 2.0370  0.4853  1.9005  0.5747  2.3762  0.9061  12.586  2.3702 12.892  3.4466 -0.3058224     4.182898  
1 1 1 19 14 0  o 8.1342  2.8290 0.8752  0.4149  0.8752  0.4149  0.8752  0.4149  8.1342  2.8290 8.1342  2.8290 0.000000       0.000000  
1 1 1 19 14 1  o 8.5585  2.2332 0.3503  0.4401  0.1066  0.4946  1.2776  0.9648  6.0105  2.4974 11.106  3.7030 -5.095959      4.466475  
1 1 1 19 14 2  o 36.627  0.7102 13.473  0.5195  13.693  0.7584  13.278  0.7130  36.905  1.0274 36.350  0.9808 0.5548553      1.420429  
1 1 1 19 14 3  o 18.029  1.2026 3.3017  0.4333  3.1760  0.6141  3.4265  0.6116  17.681  1.7366 18.377  1.6640 -0.6958599     2.405109  
1 1 1 19 14 4  f 6.9478  1.9693 0.2570  0.4208  0.3967  0.5886  0.1109  0.6019  7.3522  2.8299 6.5433  2.7392 0.8089023      3.938509  
1 1 1 19 14 5  o 7.9454  2.0721 0.5412  0.4374  0.6312  0.6123  0.4474  0.6250  8.2468  2.9377 7.6440  2.9232 0.6027632      4.144290  
1 1 1 19 14 6  f 12.713  1.8833 1.7420  0.4634  1.6175  0.6465  1.8735  0.6646  12.219  2.7168 13.207  2.6088 -0.9885244     3.766501  
1 1 1 19 14 7  o 8.2158  2.1448 0.5953  0.4651  0.5896  0.6439  0.6014  0.6726  8.1554  3.0019 8.2761  3.0642 -0.1206455     4.289605  
1 1 1 19 14 8  o 11.605  2.0541 1.4823  0.4761  1.5247  0.6716  1.4394  0.6749  11.778  2.8729 11.432  2.9366 0.3456087      4.108171  
1 1 1 19 14 9  o 17.184  1.4589 3.0534  0.4996  2.7490  0.7029  3.3641  0.7102  16.292  2.1572 18.076  1.9646 -1.783911      2.917706  
1 1 1 19 14 10 o 7.3541  2.3032 -0.1643 0.6727  -0.3119 0.9656  -0.0250 0.9377  7.1492  3.2170 7.5590  3.2970 -0.4097991     4.606440  
1 1 1 19 14 11 o 10.613  2.4335 1.2015  0.5718  1.1240  0.7111  1.3433  0.9619  10.146  3.1649 11.080  3.6975 -0.9343977     4.867067  
1 1 1 19 14 12 o 8.5749  2.2128 0.6710  0.5038  0.9326  0.7101  0.4058  0.7150  9.4203  3.1768 7.7295  3.0812 1.690808       4.425591  
1 1 1 19 14 13 o 17.368  1.6029 3.1657  0.5448  2.3902  0.7518  4.0238  0.7908  15.037  2.4997 19.700  2.0071 -4.663215      3.205789  
1 1 1 19 14 14 o 34.981  0.9594 12.430  0.6700  11.425  0.9284  13.523  0.9678  33.495  1.3859 36.468  1.3269 -2.973209      1.918724  
1 1 1 19 14 15 o 7.7897  2.0238 0.1590  0.5126  1.2170  0.7321  -0.8586 0.7180  10.407  3.2041 5.1720  2.4731 5.235436       4.047579  
1 1 1 19 14 16 o 18.358  1.5437 3.5432  0.5644  3.1196  0.7774  4.0152  0.8206  17.165  2.2645 19.551  2.0987 -2.385380      3.087482  
1 1 1 19 14 17 o 21.946  1.3471 5.0547  0.5911  4.9171  0.8321  5.1949  0.8400  21.635  1.9230 22.257  1.8870 -0.6224728     2.694209  
1 1 1 19 14 18 o 10.967  2.2716 1.4325  0.5471  1.8527  0.7774  1.0200  0.7701  12.476  3.1204 9.4584  3.3020 3.017732       4.543134  
1 1 1 19 14 19 o 8.3730  2.2706 0.6487  0.5457  0.3472  0.7632  0.9640  0.7806  7.4701  3.1030 9.2759  3.3157 -1.805858      4.541208  
1 1 1 19 14 20 o 11.773  1.7765 1.3101  0.3289  1.1603  0.3607  2.0492  0.8011  10.505  1.7165 13.040  3.1109 -2.534961      3.553010  
1 1 1 19 14 21 o 6.0947  1.8837 -0.2243 0.3559  -0.4462 0.3970  0.6840  0.8032  3.8891  1.8547 8.3004  3.2793 -4.411254      3.767431  
1 1 1 19 14 22 o 10.465  1.6939 1.6196  0.3893  2.1004  0.4445  0.0366  0.8065  14.150  1.5707 6.7807  3.0016 7.369265       3.387754  
1 1 1 19 14 23 o 7.9057  2.0879 0.6779  0.4054  0.6728  0.4651  0.6940  0.8267  7.6441  2.5711 8.1674  3.2903 -0.5233951     4.175707  
1 1 1 19 14 24 o 5.4318  1.7276 -0.2391 0.4388  0.2797  0.4849  -2.5838 1.0308  6.1313  2.5007 4.7323  2.3843 1.399046       3.455219  
1 1 1 19 14 25 o 10.250  2.2306 1.2650  0.4671  1.0268  0.5541  1.8503  0.8686  9.0270  2.7892 11.473  3.4817 -2.445742      4.461169  
1 1 1 19 14 26 o 9.7901  2.0825 1.4558  0.5158  1.8185  0.5853  0.1952  1.0913  12.234  2.4787 7.3459  3.3470 4.888505       4.164906  
1 1 1 19 14 27 o 6.1229  1.9273 0.1563  0.4515  0.2454  0.5309  -0.0763 0.8581  5.9758  2.5402 6.2700  2.8991 -0.2942033     3.854514  
1 1 1 19 15 0  o 50.778  1.5240 26.042  1.5447  26.042  1.5447  26.042  1.5447  50.778  1.5240 50.778  1.5240 0.000000       0.000000  
1 1 1 19 15 1  o 15.138  1.8628 2.4492  0.3998  2.4574  0.4363  2.4061  0.9987  15.579  1.4002 14.697  3.4525 0.8819551      3.725661  
1 1 1 19 15 2  o 24.377  1.2214 5.9638  0.4294  5.9224  0.4664  6.1938  1.1001  24.264  0.9610 24.491  2.2459 -0.2274342     2.442863  
1 1 1 19 15 3  o 28.674  1.1044 8.5812  0.4979  8.7303  0.5566  7.9845  1.1137  29.460  0.9447 27.889  1.9966 1.570642       2.208822  
1 1 1 19 15 4  o 24.011  0.9299 5.8370  0.4456  5.7913  0.6501  5.8774  0.6121  23.913  1.3593 24.109  1.2694 -0.1965389     1.859827  
1 1 1 19 15 5  o 24.525  0.9606 6.0964  0.4711  5.9798  0.6678  6.2120  0.6646  24.288  1.3748 24.763  1.3420 -0.4748249     1.921174  
1 1 1 19 15 6  f 9.1683  2.0131 0.8316  0.4458  0.2950  0.6257  1.3845  0.6351  7.1174  2.8645 11.219  2.8293 -4.101735      4.026227  
1 1 1 19 15 7  o 12.202  1.9294 1.6294  0.4594  1.5493  0.6400  1.7145  0.6597  11.885  2.7459 12.520  2.7111 -0.6350298     3.858769  
1 1 1 19 15 8  o 8.0579  2.0687 0.5166  0.4590  0.0802  0.6418  0.9735  0.6566  6.5794  2.7947 9.5364  3.0507 -2.956967      4.137329  
1 1 1 19 15 9  o 18.825  1.3381 3.6444  0.5035  3.5134  0.6996  3.7853  0.7254  18.474  1.8933 19.176  1.8913 -0.7020016     2.676111  
1 1 1 19 15 10 o 20.520  1.6099 4.6219  0.6060  3.7434  1.0298  5.0873  0.7495  18.752  2.7458 22.287  1.6814 -3.534599      3.219743  
1 1 1 19 15 11 o 10.194  2.5475 0.9922  0.6858  0.3753  0.9573  1.6423  0.9828  8.4132  3.4839 11.976  3.7176 -3.562325      5.094903  
1 1 1 19 15 12 o 17.911  1.5279 3.3576  0.5444  2.9698  0.7690  3.7472  0.7708  16.827  2.2851 18.995  2.0289 -2.168411      3.055819  
1 1 1 19 15 13 o 16.526  1.6153 2.8735  0.5325  3.1102  0.7550  2.6393  0.7511  17.236  2.1903 15.816  2.3746 1.420146       3.230525  
1 1 1 19 15 14 o 11.246  2.2362 1.4432  0.5269  1.6280  0.7442  1.2574  0.7461  11.951  3.0910 10.542  3.2324 1.408394       4.472454  
1 1 1 19 15 15 o 10.078  2.2907 1.1494  0.5283  0.9773  0.7569  1.3129  0.7376  9.4772  3.2769 10.679  3.2019 -1.202114      4.581474  
1 1 1 19 15 16 o 12.451  2.1615 1.8146  0.5346  1.8145  0.7727  1.8147  0.7405  12.421  3.1135 12.482  2.9992 -0.6131458E-01 4.323086  
1 1 1 19 15 17 o 10.409  2.3044 1.2800  0.5384  1.5429  0.7800  1.0408  0.7440  11.309  3.2660 9.5096  3.2518 1.799284       4.608755  
1 1 1 19 15 18 o 29.235  1.1301 8.8765  0.6598  9.5814  0.9518  8.2243  0.9155  30.373  1.5668 28.097  1.6291 2.275471       2.260281  
1 1 1 19 15 19 o 6.8368  2.1030 0.0758  0.5445  -0.1853 0.7812  0.3224  0.7593  6.3410  2.8713 7.3326  3.0735 -0.9916182     4.205990  
1 1 1 19 15 20 o 9.2490  2.3606 1.0039  0.5601  1.1132  0.8153  0.9062  0.7707  9.5883  3.3924 8.9096  3.2837 0.6787167      4.721292  
1 1 1 19 15 21 o 7.6495  1.9431 0.5851  0.3117  0.5735  0.3405  0.6453  0.7744  7.1736  2.1804 8.1253  3.2168 -0.9516740     3.886125  
1 1 1 19 15 22 o 7.9235  1.9496 0.7257  0.3479  0.7780  0.3883  0.5127  0.7835  8.1925  2.2848 7.6546  3.1596 0.5379252      3.899205  
1 1 1 19 15 23 o 6.5709  1.9172 0.3473  0.3787  0.4339  0.4293  0.0437  0.8039  6.5325  2.4422 6.6093  2.9560 -0.7679033E-01 3.834330  
1 1 1 19 15 24 o 7.7362  2.0943 0.4475  0.4054  0.1849  0.4640  1.2949  0.8336  5.7228  2.4009 9.7496  3.4322 -4.026833      4.188529  
1 1 1 19 15 25 o 6.5677  2.0064 0.2769  0.4459  0.2769  0.5249  0.2768  0.8454  6.1431  2.5639 6.9923  3.0870 -0.8491254     4.012898  
1 1 1 19 15 26 o 11.754  2.3789 1.4993  0.4990  1.0760  0.5557  3.2643  1.1347  9.0369  2.7933 14.472  3.8516 -5.434802      4.757888  
1 1 1 19 16 0  o 20.248  2.5719 4.2558  1.0491  4.2558  1.0491  4.2558  1.0491  20.248  2.5719 20.248  2.5719 0.000000       0.000000  
1 1 1 19 16 1  o 28.798  1.3999 8.5412  0.8057  8.1162  1.1283  8.9833  1.1509  28.054  2.0110 29.542  1.9479 -1.488255      2.799753  
1 1 1 19 16 2  o 14.127  1.7387 1.5676  0.3250  1.3981  0.3435  3.0190  1.0051  11.727  1.4645 16.527  3.1539 -4.800212      3.477309  
1 1 1 19 16 3  o 50.779  0.8486 25.272  0.6783  24.787  0.7515  27.407  1.5765  49.675  0.7564 51.884  1.5193 -2.208912      1.697154  
1 1 1 19 16 4  o 16.116  1.8053 2.7731  0.4396  2.7753  0.4892  2.7640  1.0018  16.516  1.4809 15.716  3.2930 0.7995558      3.610677  
1 1 1 19 16 5  o 9.2098  2.2457 0.5973  0.4380  0.3485  0.4932  1.5249  0.9523  6.7562  2.5931 11.663  3.6672 -4.907133      4.491391  
1 1 1 19 16 6  o 17.540  1.6510 2.8767  0.5400  2.3406  0.6379  4.2326  1.0145  15.025  2.1228 20.056  2.5291 -5.030908      3.301903  
1 1 1 19 16 7  o 16.502  1.4253 2.8419  0.4590  2.1201  0.6407  3.6030  0.6579  14.262  2.2462 18.741  1.7552 -4.479156      2.850612  
1 1 1 19 16 8  o 17.388  1.3686 3.1273  0.4749  3.3389  0.6684  2.9115  0.6748  18.005  1.8561 16.771  2.0119 1.234533       2.737268  
1 1 1 19 16 9  o 11.150  2.0710 1.3876  0.4678  1.4013  0.6623  1.3741  0.6609  11.205  2.9246 11.095  2.9331 0.1092653      4.142037  
1 1 1 19 16 10 o 9.0409  2.1308 0.8025  0.4794  0.3507  0.6685  1.2811  0.6880  7.3864  2.9657 10.695  3.0604 -3.308947      4.261672  
1 1 1 19 16 11 o 8.8778  2.5043 0.5520  0.6821  0.2043  0.9528  0.9174  0.9769  7.9926  3.4005 9.7631  3.6774 -1.770498      5.008618  
1 1 1 19 16 12 o 8.1722  2.2085 0.5753  0.5043  0.4712  0.7180  0.6767  0.7084  7.8677  3.1029 8.4766  3.1436 -0.6088352     4.417058  
1 1 1 19 16 13 o 9.9076  2.2582 1.0938  0.5103  1.2082  0.7275  0.9831  0.7159  10.323  3.1973 9.4921  3.1899 0.8309870      4.516465  
1 1 1 19 16 14 o 7.3286  2.0756 0.2255  0.5071  -0.3852 0.7279  0.8016  0.7069  5.8819  2.6998 8.7752  3.1535 -2.893269      4.151300  
1 1 1 19 16 15 o 12.999  2.1228 1.9744  0.5412  2.0425  0.7705  1.9081  0.7603  13.238  2.9819 12.760  3.0220 0.4777355      4.245515  
1 1 1 19 16 16 o 7.7071  2.1772 0.4504  0.5220  0.1221  0.7595  0.7444  0.7186  6.9260  2.9933 8.4882  3.1625 -1.562137      4.354442  
1 1 1 19 16 17 o 6.8097  2.0628 -0.0280 0.5341  0.5721  0.7649  -0.5992 0.7462  8.0628  3.1955 5.5566  2.6096 2.506214       4.125635  
1 1 1 19 16 18 o 7.1171  2.1441 0.2358  0.5366  0.2984  0.7757  0.1783  0.7431  7.3085  3.0869 6.9258  2.9765 0.3827314      4.288159  
1 1 1 19 16 19 o 9.1066  2.3232 0.9302  0.5615  1.3367  0.8006  0.5365  0.7878  10.340  3.3733 7.8733  3.1954 2.466595       4.646454  
1 1 1 19 16 20 o 15.710  1.9279 2.8515  0.5886  3.2757  0.8504  2.4615  0.8155  17.082  2.4891 14.339  2.9446 2.743089       3.855744  
1 1 1 19 16 21 o 13.659  2.1910 2.3357  0.5843  2.3716  0.8484  2.3033  0.8059  13.708  3.1575 13.610  3.0385 0.9716988E-01  4.381989  
1 1 1 19 16 22 o 10.609  1.8499 1.3770  0.3181  1.3997  0.3462  1.2536  0.8064  11.503  1.5048 9.7144  3.3800 1.788426       3.699787  
1 1 1 19 16 23 o 7.5314  1.6339 0.7236  0.3543  1.1058  0.3933  -0.9216 0.8161  9.8306  2.0661 5.2321  2.5319 4.598510       3.267892  
1 1 1 19 16 24 o 14.201  1.7486 2.2239  0.3998  2.0758  0.4496  2.7842  0.8744  13.859  1.6220 14.543  3.0982 -0.6840992     3.497107  
1 1 1 19 16 25 o 6.5523  1.8439 0.3842  0.4111  0.7255  0.4753  -0.6283 0.8188  7.6495  2.5992 5.4550  2.6162 2.194498       3.687896  
1 1 1 19 17 0  o 6.6875  4.0526 0.5446  0.9804  0.5446  0.9804  0.5446  0.9804  6.6875  4.0526 6.6875  4.0526 0.000000       0.000000  
1 1 1 19 17 1  o 9.3144  2.5413 0.6891  0.6896  0.2844  0.9798  1.0864  0.9707  8.3155  3.4886 10.313  3.6964 -1.997696      5.082693  
1 1 1 19 17 2  o 21.467  1.7654 4.8410  0.7483  5.8957  1.0891  3.8979  1.0299  23.763  2.2916 19.171  2.6860 4.591724       3.530730  
1 1 1 19 17 3  o 19.579  1.6639 4.8339  0.3866  5.1279  0.4176  3.0691  1.0230  22.563  0.9253 16.595  3.1965 5.968204       3.327725  
1 1 1 19 17 4  o 13.811  1.8710 1.7300  0.4017  1.5412  0.4404  2.6641  0.9795  12.245  1.7983 15.377  3.2816 -3.132221      3.742050  
1 1 1 19 17 5  o 8.4863  2.2321 0.5404  0.4215  0.4284  0.4700  1.0004  0.9525  6.9668  2.5646 10.006  3.6541 -3.039074      4.464206  
1 1 1 19 17 6  o 10.812  2.2061 1.1665  0.4421  1.0317  0.5028  1.6266  0.9289  9.6973  2.5559 11.927  3.5966 -2.230135      4.412249  
1 1 1 19 17 7  o 6.2606  2.0009 -0.1902 0.4601  -0.1809 0.5265  -0.2204 0.9465  5.3398  2.3901 7.1815  3.2097 -1.841723      4.001869  
1 1 1 19 17 8  o 11.790  2.1521 1.6361  0.4925  1.7963  0.5699  1.1638  0.9787  13.112  2.1730 10.467  3.7155 2.645320       4.304273  
1 1 1 19 17 9  o 25.333  1.3294 6.5905  0.6280  6.5039  0.7600  6.7767  1.1148  25.225  1.5065 25.442  2.1908 -0.2177391     2.658796  
1 1 1 19 17 10 o 20.294  1.2865 4.2587  0.5207  3.8580  0.7287  4.6765  0.7442  19.293  1.8886 21.295  1.7474 -2.002247      2.572977  
1 1 1 19 17 11 o 9.5633  2.5988 0.8283  0.7185  0.4198  1.0352  1.2078  0.9979  8.6207  3.5996 10.506  3.7495 -1.885247      5.197679  
1 1 1 19 17 12 o 8.3767  2.3341 0.5931  0.5760  0.7680  0.7169  0.2748  0.9672  8.7010  3.1708 8.0524  3.4260 0.6485682      4.668125  
1 1 1 19 17 13 o 7.4114  2.1390 0.3392  0.5068  0.5758  0.7332  0.1228  0.7012  8.0617  3.1469 6.7612  2.8981 1.300529       4.278055  
1 1 1 19 17 14 o 6.4979  2.0147 -0.0858 0.5182  -0.5002 0.7325  0.3293  0.7331  5.6547  2.6390 7.3411  3.0449 -1.686455      4.029335  
1 1 1 19 17 15 o 10.652  2.2822 1.3587  0.5280  1.3977  0.7475  1.3198  0.7461  10.799  3.2203 10.505  3.2346 0.2941771      4.564342  
1 1 1 19 17 16 o 7.5237  2.1791 0.3831  0.5254  0.5904  0.7632  0.1963  0.7243  8.0915  3.1966 6.9560  2.9623 1.135506       4.358118  
1 1 1 19 17 17 o 21.551  1.4432 4.9661  0.5980  6.9184  0.8917  3.3710  0.8060  25.587  1.7425 17.515  2.3011 8.072674       2.886405  
1 1 1 19 17 18 f 15.604  1.9201 2.7730  0.5725  3.8036  0.8584  1.9469  0.7685  18.570  2.3112 12.639  3.0670 5.930748       3.840283  
1 1 1 19 17 19 o 16.757  1.8613 3.2693  0.5923  2.5812  0.8520  3.9130  0.8240  14.616  3.0174 18.899  2.1801 -4.283125      3.722622  
1 1 1 19 17 20 o 18.232  1.6522 3.7270  0.5950  4.5390  0.8755  3.0297  0.8113  20.214  2.1654 16.250  2.4961 3.963652       3.304480  
1 1 1 19 17 21 f 6.9119  2.0713 -0.0059 0.5513  0.9243  0.8085  -0.8141 0.7536  8.6993  3.3254 5.1246  2.4704 3.574764       4.142611  
1 1 1 19 17 22 o 7.0651  2.1405 0.2388  0.5673  -0.2880 0.8258  0.7098  0.7807  6.0953  2.8281 8.0349  3.2139 -1.939633      4.280986  
1 1 1 19 17 23 o 8.2059  1.6051 0.9638  0.3189  1.2006  0.3472  -0.3126 0.8061  10.528  1.6491 5.8841  2.7542 4.643672       3.210151  
1 1 1 19 17 24 o 7.0407  1.9569 0.5479  0.3723  0.6137  0.4140  0.2701  0.8511  7.1594  2.4258 6.9221  3.0714 0.2373171      3.913824  
1 1 1 19 18 0  o 20.346  2.5464 4.3061  1.0490  4.3061  1.0490  4.3061  1.0490  20.346  2.5464 20.346  2.5464 0.000000       0.000000  
1 1 1 19 18 1  o 7.2457  2.2790 -0.2032 0.6706  -0.4440 0.9460  0.0400  0.9507  6.8159  3.1084 7.6754  3.3335 -0.8595357     4.557901  
1 1 1 19 18 2  o 17.524  2.1528 3.3924  0.7263  4.1833  1.0434  2.6489  1.0115  19.825  2.6315 15.224  3.4077 4.600458       4.305503  
1 1 1 19 18 3  o 19.775  1.4003 4.0254  0.3251  4.0190  0.3422  4.0853  1.0437  19.979  0.8564 19.570  2.6664 0.4084930      2.800578  
1 1 1 19 18 4  o 9.3148  2.0386 0.9987  0.3759  1.1027  0.4087  0.4260  0.9589  10.123  2.0898 8.5070  3.5009 1.615673       4.077175  
1 1 1 19 18 5  o 6.6873  2.0567 -0.0098 0.4109  -0.0900 0.4571  0.3269  0.9371  5.1641  2.2763 8.2106  3.4263 -3.046417      4.113486  
1 1 1 19 18 6  o 15.106  1.8202 2.1814  0.4467  1.9710  0.4994  3.0237  0.9992  13.819  1.8068 16.393  3.1605 -2.573943      3.640496  
1 1 1 19 18 7  f 38.346  0.9733 14.974  0.6346  14.963  0.7272  15.008  1.2999  38.509  0.9442 38.182  1.7022 0.3262291      1.946512  
1 1 1 19 18 8  o 13.011  2.1591 1.8571  0.5017  1.8251  0.5780  1.9547  1.0105  13.176  2.1933 12.846  3.7197 0.3305655      4.318183  
1 1 1 19 18 9  o 32.734  1.0834 10.960  0.6165  10.915  0.7137  11.090  1.2240  32.817  1.0873 32.651  1.8743 0.1660538      2.166883  
1 1 1 19 18 10 o 16.218  1.9312 2.9360  0.5300  2.9635  0.6181  2.8594  1.0298  16.859  1.8332 15.577  3.3996 1.281907       3.862376  
1 1 1 19 18 11 o 10.036  2.5726 1.0712  0.6970  0.5081  0.9857  1.6344  0.9858  8.5157  3.5312 11.556  3.7422 -3.040560      5.145231  
1 1 1 19 18 12 o 7.1467  2.2216 0.0583  0.5927  0.0645  0.7404  0.0473  0.9888  6.7425  2.9353 7.5508  3.3355 -0.8082991     4.443106  
1 1 1 19 18 13 o 11.657  2.1138 1.6309  0.5183  1.0308  0.7478  2.1857  0.7190  9.4705  3.2587 13.843  2.6931 -4.372624      4.227569  
1 1 1 19 18 14 o 10.267  2.0544 1.1484  0.5281  0.1370  0.7503  2.1411  0.7433  6.9237  2.9835 13.610  2.8252 -6.686811      4.108899  
1 1 1 19 18 15 f 5.6521  1.8613 -0.4767 0.5157  -0.3673 0.7511  -0.5743 0.7093  5.9079  2.7242 5.3962  2.5370 0.5117455      3.722624  
1 1 1 19 18 16 o 8.3109  2.2649 0.7140  0.5351  0.5770  0.7819  0.8347  0.7338  7.9729  3.2049 8.6488  3.2011 -0.6758790     4.529746  
1 1 1 19 18 17 o 14.090  2.0369 2.4054  0.5659  1.4947  0.8054  3.2937  0.7954  10.892  3.3622 17.288  2.3004 -6.396413      4.073849  
1 1 1 19 18 18 o 14.061  2.0529 2.4199  0.5680  1.6473  0.8167  3.1438  0.7906  11.334  3.3633 16.787  2.3547 -5.452780      4.105717  
1 1 1 19 18 19 f 7.1163  2.1134 0.1210  0.5554  0.9314  0.8144  -0.5837 0.7595  8.7699  3.3418 5.4626  2.5879 3.307359       4.226707  
1 1 1 19 18 20 o 18.111  1.6821 3.7478  0.6087  3.9600  0.8702  3.5444  0.8518  18.657  2.3321 17.565  2.4248 1.092026       3.364219  
1 1 1 19 18 21 o 7.6039  2.1036 0.0003  0.5895  1.5139  0.8553  -1.3693 0.8136  10.432  3.4865 4.7757  2.3546 5.656406       4.207121  
1 1 1 19 18 22 o 10.386  2.5479 1.6050  0.6462  1.6019  0.8655  1.6089  0.9712  10.474  3.5074 10.299  3.6967 0.1754694      5.095801  
1 1 1 19 18 23 o 6.5467  2.1019 -0.1041 0.6400  0.5566  0.8530  -0.9550 0.9680  7.5002  3.2050 5.5932  2.7204 1.906963       4.203832  
1 1 1 19 19 0  o 4.2348  2.9919 -0.8562 0.9467  -0.8562 0.9467  -0.8562 0.9467  4.2348  2.9919 4.2348  2.9919 0.000000       0.000000  
1 1 1 19 19 1  o 10.324  2.5691 1.0516  0.6944  0.4392  0.9583  1.7287  1.0077  8.4964  3.4987 12.152  3.7629 -3.655310      5.138127  
1 1 1 19 19 2  o 9.7803  2.5866 0.9355  0.6865  1.1437  0.9774  0.7328  0.9644  10.351  3.7091 9.2092  3.6063 1.142201       5.173279  
1 1 1 19 19 3  f 18.967  2.0199 3.9608  0.7412  4.5154  1.0459  3.4013  1.0505  20.564  2.5430 17.370  3.1389 3.193924       4.039726  
1 1 1 19 19 4  o 25.948  1.1846 7.0386  0.4220  7.0803  0.4554  6.7863  1.1213  26.504  0.8592 25.393  2.2080 1.110779       2.369272  
1 1 1 19 19 5  o 22.274  1.3046 5.0726  0.4497  5.0278  0.4976  5.2724  1.0506  22.268  1.1173 22.280  2.3578 -0.1210403E-01 2.609149  
1 1 1 19 19 6  o 16.500  1.8430 3.0966  0.4529  3.1783  0.5059  2.7667  1.0166  17.615  1.4361 15.386  3.3947 2.229114       3.685957  
1 1 1 19 19 7  o 8.4152  1.9203 0.7882  0.4546  1.2535  0.5161  -0.8235 0.9605  10.601  2.4764 6.2295  2.9357 4.371427       3.840672  
1 1 1 19 19 8  o 13.668  2.0967 2.1667  0.4898  2.2079  0.5598  2.0321  1.0114  14.493  1.9312 12.842  3.7223 1.650767       4.193465  
1 1 1 19 19 9  f 11.797  2.2075 1.6862  0.4926  1.7597  0.5690  1.4664  0.9845  12.603  2.3450 10.991  3.7407 1.611435       4.414999  
1 1 1 19 19 10 o 7.2948  2.2002 0.0440  0.4991  -0.2086 0.5759  0.8069  1.0007  5.4350  2.4629 9.1546  3.6465 -3.719512      4.400307  
1 1 1 19 19 11 o 10.922  2.3551 1.0926  0.6273  0.1910  0.7869  2.6650  1.0392  7.1726  3.0721 14.671  3.5705 -7.498832      4.710165  
1 1 1 19 19 12 o 8.2054  2.4634 0.3237  0.7182  0.7541  1.0332  -0.0788 0.9990  9.0693  3.6682 7.3415  3.2890 1.727863       4.926735  
1 1 1 19 19 13 o 8.6919  2.3462 0.7749  0.5381  0.7830  0.6397  0.7551  0.9950  8.4506  3.0034 8.9333  3.6052 -0.4827051     4.692358  
1 1 1 19 19 14 f 8.6148  2.3344 0.8014  0.5554  0.9324  0.6642  0.4970  1.0127  8.9365  3.0715 8.2931  3.5161 0.6434307      4.668705  
1 1 1 19 19 15 o 11.168  2.2503 1.6858  0.5617  2.0423  0.6699  0.8412  1.0310  13.283  2.6147 9.0521  3.6630 4.231171       4.500510  
1 1 1 19 19 16 o 9.5217  2.4804 1.1013  0.6344  1.3184  0.7898  0.7065  1.0652  10.260  3.3504 8.7838  3.6584 1.475805       4.960774  
1 1 1 19 19 17 o 11.081  2.2893 1.5465  0.5642  2.1528  0.8226  1.0081  0.7752  13.064  3.1749 9.0970  3.2990 3.967123       4.578585  
1 1 1 19 19 18 o 7.1243  2.1601 0.2112  0.5867  0.7450  0.7959  -0.4240 0.8682  8.1875  3.2549 6.0612  2.8409 2.126331       4.320262  
1 1 1 19 19 19 o 8.8780  2.4155 0.9622  0.6142  1.1783  0.8435  0.7182  0.8963  9.4863  3.4410 8.2698  3.3908 1.216450       4.830979  
1 1 1 19 19 20 o 12.304  2.4771 2.1427  0.6430  2.3075  0.8684  1.9426  0.9569  13.077  3.3144 11.530  3.6822 1.547014       4.954189  
1 1 1 19 19 21 o 6.0530  2.0085 -0.4025 0.6318  -0.0256 0.8471  -0.8748 0.9484  6.4537  2.9427 5.6524  2.7342 0.8013110      4.016917  
1 1 1 19 19 22 o 9.3846  3.6479 0.0000  0.0000  ?       ?       1.3450  0.9831  ?       ?      9.3846  3.6479 ?              ?         
1 1 1 19 20 0  o 17.901  3.2180 3.6531  1.0476  3.6531  1.0476  3.6531  1.0476  17.901  3.2180 17.901  3.2180 0.000000       0.000000  
1 1 1 19 20 1  o 9.9861  2.6005 1.0177  0.7033  0.5649  0.9640  1.5331  1.0284  8.6479  3.5262 11.324  3.8231 -2.676495      5.201007  
1 1 1 19 20 2  o 9.6187  2.5415 0.8728  0.6958  0.2590  0.9753  1.5091  0.9930  8.0043  3.4240 11.233  3.7567 -3.228721      5.082972  
1 1 1 19 20 3  o 7.0729  2.2405 -0.3250 0.6826  -1.0034 0.9690  0.3433  0.9617  6.0230  2.8784 8.1227  3.4343 -2.099775      4.480984  
1 1 1 19 20 4  f 13.816  1.9015 2.0142  0.3325  1.9780  0.3527  2.3020  0.9949  13.908  1.2681 13.725  3.5854 0.1824989      3.803046  
1 1 1 19 20 5  o 18.730  1.5102 3.5275  0.4178  3.4252  0.4550  4.0774  1.0548  18.302  1.2432 19.159  2.7527 -0.8571453     3.020414  
1 1 1 19 20 6  o 16.976  1.8645 3.2602  0.4569  3.2885  0.5044  3.1308  1.0784  17.866  1.4116 16.086  3.4515 1.779797       3.729001  
1 1 1 19 20 7  o 16.428  1.9781 3.3638  0.4817  3.5812  0.5415  2.5385  1.0549  18.619  1.4541 14.238  3.6792 4.381406       3.956177  
1 1 1 19 20 8  f 10.010  2.3189 1.1110  0.4787  1.0528  0.5447  1.3084  1.0033  9.5578  2.7192 10.462  3.7571 -0.9043217     4.637856  
1 1 1 19 20 9  o 23.567  1.5474 6.5054  0.6413  7.5159  0.7893  4.5433  1.1000  26.965  1.4637 20.169  2.7269 6.796194       3.094870  
1 1 1 19 20 10 o 19.580  1.5831 3.7567  0.5394  3.3925  0.6140  4.9883  1.1289  18.003  1.7052 21.158  2.6679 -3.154781      3.166269  
1 1 1 19 20 11 o 11.176  2.3118 1.5708  0.5288  1.6664  0.6160  1.3031  1.0309  12.014  2.6357 10.338  3.7988 1.676518       4.623628  
1 1 1 19 20 12 o 12.699  2.6920 2.1093  0.7675  2.8901  1.1232  1.4253  1.0511  14.844  3.7738 10.555  3.8401 4.288811       5.384059  
1 1 1 19 20 13 o 12.054  2.3919 1.4697  0.5510  0.9964  0.6346  2.9190  1.1105  9.1595  3.0032 14.949  3.7237 -5.789145      4.783886  
1 1 1 19 20 14 o 8.4769  2.5790 0.3801  0.5901  0.2267  0.6411  1.2312  1.5097  6.6502  2.8074 10.304  4.3270 -3.653515      5.157942  
1 1 1 19 20 15 o 10.894  2.7822 1.2354  0.6115  0.9837  0.6670  2.5615  1.5309  9.0338  3.0789 12.753  4.6349 -3.719624      5.564348  
1 1 1 19 20 16 o 8.1703  2.3605 0.6845  0.6303  1.0091  0.6959  -0.7999 1.4881  8.9873  3.1386 7.3533  3.5267 1.634065       4.721054  
1 1 1 19 20 17 o 6.1155  2.0856 -0.5294 0.6220  -0.2893 0.6819  -1.7176 1.5169  5.5800  2.5817 6.6511  3.2762 -1.071073      4.171176  
1 1 1 19 20 18 o 7.5849  2.3330 0.2957  0.6230  0.0384  0.7583  0.8300  1.0928  6.4509  2.8784 8.7190  3.6724 -2.268083      4.665990  
1 1 1 19 20 19 o 8.0862  2.2321 0.6527  0.6306  1.3847  0.7775  -0.7548 1.0780  9.9743  3.3242 6.1981  2.9797 3.776173       4.464162  
1 1 1 19 20 20 o 8.3851  2.5315 0.7791  0.7417  0.4569  0.9685  1.2360  1.1533  7.5533  3.3220 9.2169  3.8207 -1.663640      5.062999  
1 1 1 19 20 21 o 7.5921  2.3249 0.5590  0.6641  0.2015  0.9741  0.8694  0.9077  6.9968  3.1810 8.1874  3.3915 -1.190607      4.649855  
1 1 1 19 21 0  o 15.920  3.9046 3.1758  1.0756  3.1758  1.0756  3.1758  1.0756  15.920  3.9046 15.920  3.9046 0.000000       0.000000  
1 1 1 19 21 1  o 23.381  1.7102 5.9694  0.7995  6.1572  1.1358  5.7850  1.1256  23.769  2.3892 22.993  2.4477 0.7765274      3.420429  
1 1 1 19 21 2  o 9.9327  2.6114 1.0674  0.7120  0.6141  0.9846  1.5643  1.0309  8.6617  3.5531 11.204  3.8278 -2.541981      5.222721  
1 1 1 19 21 3  o 13.729  2.4964 2.3350  0.7332  1.3685  1.0213  3.3626  1.0531  10.637  3.7936 16.822  3.2459 -6.185339      4.992710  
1 1 1 19 21 4  o 4.4659  1.8992 0.0309  0.2970  0.0309  0.2970  ?       ?       4.4659  1.8992 ?       ?      ?              ?         
1 1 1 19 21 5  o 7.9252  2.1620 0.3011  0.3716  0.1272  0.4026  1.2995  0.9646  5.4295  2.2545 10.421  3.6897 -4.991462      4.323928  
1 1 1 19 21 6  o 6.5631  2.0636 -0.0407 0.4119  -0.1231 0.4519  0.3647  1.0020  4.9629  2.2180 8.1633  3.4805 -3.200380      4.127118  
1 1 1 19 21 7  o 28.051  1.1988 8.2177  0.5283  8.2078  0.5886  8.2587  1.1979  28.402  1.0362 27.701  2.1622 0.7005806      2.397697  
1 1 1 19 21 8  o 12.997  2.0956 2.2903  0.4866  2.5694  0.5521  1.3175  1.0306  15.612  1.7681 10.382  3.7999 5.229022       4.191154  
1 1 1 19 21 9  o 7.4315  2.2058 0.3653  0.4940  0.3636  0.5667  0.3705  1.0082  6.8165  2.7333 8.0466  3.4628 -1.230137      4.411536  
1 1 1 19 21 10 o 11.243  2.0807 1.9199  0.5523  2.3469  0.5979  -0.5623 1.4415  14.745  2.0276 7.7409  3.6339 7.004053       4.161312  
1 1 1 19 21 11 o 17.838  2.3969 3.1976  0.5916  2.9107  0.6337  5.1426  1.6500  16.484  1.9222 19.192  4.3916 -2.708046      4.793839  
1 1 1 19 21 12 o 9.6389  2.8557 0.8709  0.8810  0.5539  1.0806  1.4994  1.5217  8.5061  3.6202 10.772  4.4176 -2.265566      5.711496  
1 1 1 19 21 13 f 18.863  2.4546 4.1548  0.6324  4.0181  0.6828  4.9787  1.6762  19.417  1.7583 18.309  4.5835 1.107821       4.909194  
1 1 1 19 21 14 o 19.674  1.7290 3.8640  0.6116  3.2104  0.7036  5.8852  1.2373  17.066  2.0612 22.281  2.7765 -5.214302      3.458007  
1 1 1 19 21 15 o 6.7548  2.1749 -0.0131 0.6051  0.0219  0.7212  -0.0965 1.1120  6.2970  2.8084 7.2126  3.3217 -0.9155912     4.349781  
1 1 1 19 21 16 o 10.293  2.5506 1.3881  0.6168  1.2297  0.7457  1.7309  1.0974  9.7073  3.2556 10.879  3.9271 -1.172147      5.101115  
1 1 1 19 21 17 o 5.5079  1.8764 -0.8205 0.6134  -0.3850 0.7446  -1.7403 1.0820  5.6188  2.6330 5.3971  2.6740 0.2217021      3.752762  
1 1 1 19 21 18 o 6.0369  1.9966 -0.3305 0.6085  0.0719  0.7280  -1.2639 1.1087  6.2859  2.8120 5.7879  2.8351 0.4980507      3.993180  
1 1 1 19 21 19 o 7.2809  2.4276 -0.0883 0.6235  -0.3138 0.6752  1.2195  1.6259  5.3799  2.5186 9.1819  4.1508 -3.802022      4.855126  
1 1 1 19 21 20 o 10.664  2.9166 1.5652  0.6846  1.2058  0.7426  3.6007  1.7671  9.1023  3.2358 12.227  4.8534 -3.124260      5.833152  
1 1 1 19 22 0  o 24.105  2.4760 6.2833  1.1710  6.2833  1.1710  6.2833  1.1710  24.105  2.4760 24.105  2.4760 0.000000       0.000000  
1 1 1 19 22 1  o 20.457  2.0007 4.7553  0.8186  4.7167  1.1522  4.7947  1.1631  20.375  2.8274 20.539  2.8315 -0.1640472     4.001409  
1 1 1 19 22 2  o 12.741  2.7024 2.1084  0.7698  1.5071  1.0844  2.7192  1.0930  10.914  3.9073 14.567  3.7343 -3.652465      5.404792  
1 1 1 19 22 3  o 14.738  2.5802 2.7668  0.7645  3.3017  1.0969  2.2615  1.0661  16.330  3.4636 13.145  3.8254 3.184549       5.160475  
1 1 1 19 22 4  o 9.4228  2.6507 0.9567  0.7470  0.9478  1.0627  0.9654  1.0501  9.4099  3.7548 9.4357  3.7426 -0.2576160E-01 5.301437  
1 1 1 19 22 5  o 7.5199  2.0946 0.5147  0.3650  0.5471  0.3900  0.2863  1.0352  7.0937  2.3545 7.9460  3.4649 -0.8523550     4.189189  
1 1 1 19 22 6  o 7.4003  2.5462 0.5953  0.4565  0.5953  0.4565  ?       ?       7.4003  2.5462 ?       ?      ?              ?         
1 1 1 19 22 7  o 11.749  2.4113 1.6701  0.4720  1.6754  0.4993  1.6257  1.4469  12.469  2.0023 11.028  4.3872 1.441530       4.822538  
1 1 1 19 22 8  o 13.573  2.5623 1.9350  0.5042  1.7975  0.5334  3.0904  1.5464  12.886  2.0697 14.260  4.6881 -1.374039      5.124650  
1 1 1 19 22 9  o 15.398  2.5551 2.8892  0.5531  2.8422  0.5890  3.2401  1.6091  16.349  1.8013 14.447  4.7822 1.902179       5.110256  
1 1 1 19 22 10 o 13.609  2.4436 2.6754  0.5708  2.8269  0.6118  1.6558  1.5872  16.234  1.8842 10.984  4.5094 5.250331       4.887187  
1 1 1 19 22 11 o 14.114  2.2051 2.7022  0.5796  3.0499  0.6903  1.8709  1.0674  16.686  2.0685 11.542  3.8951 5.143188       4.410233  
1 1 1 19 22 12 f 7.7801  2.5312 -0.5709 0.8600  1.3647  1.4998  -1.5192 1.0498  10.024  4.2655 5.5362  2.7266 4.487760       5.062475  
1 1 1 19 22 13 o 7.6235  2.3093 0.4303  0.5750  0.3556  0.6762  0.6251  1.0924  6.9195  2.9004 8.3275  3.5943 -1.408014      4.618572  
1 1 1 19 22 14 o 11.726  2.5359 1.7558  0.6040  1.5012  0.7158  2.3854  1.1257  10.764  3.1351 12.688  3.9867 -1.923975      5.071756  
1 1 1 19 22 15 o 5.8998  1.9812 -0.4388 0.5605  -0.4093 0.6517  -0.5228 1.0984  5.2191  2.4489 6.5805  3.1150 -1.361364      3.962348  
1 1 1 19 22 16 o 6.6095  2.1347 0.0474  0.5584  0.0443  0.6428  0.0569  1.1278  5.9632  2.6557 7.2559  3.3429 -1.292735      4.269405  
1 1 1 19 22 17 o 7.4261  2.3586 0.4041  0.6211  0.5315  0.6678  -0.4125 1.6904  7.1958  2.9348 7.6564  3.6931 -0.4606466     4.717175  
1 1 1 19 22 18 o 12.102  2.7465 2.2895  0.6777  2.1791  0.7429  2.8367  1.6538  12.806  2.9580 11.399  4.6285 1.407133       5.492967  
1 1 1 19 23 0  o 18.013  3.4094 3.8512  1.1037  3.8512  1.1037  3.8512  1.1037  18.013  3.4094 18.013  3.4094 0.000000       0.000000  
1 1 1 19 23 1  o 6.7319  2.2180 -0.5103 0.7379  -0.2727 1.0410  -0.7502 1.0463  7.0351  3.2289 6.4287  3.0417 0.6063695      4.436004  
1 1 1 19 23 2  o 12.498  2.7774 2.1148  0.7740  1.9858  1.0846  2.2487  1.1048  12.119  3.9253 12.878  3.9303 -0.7582588     5.554768  
1 1 1 19 23 3  o 10.217  2.6940 1.3026  0.7430  1.1271  1.0518  1.4775  1.0498  9.7543  3.7770 10.680  3.8424 -0.9256029     5.387969  
1 1 1 19 23 4  o 9.1011  2.7484 0.6967  0.8577  0.6227  1.0706  0.8292  1.4330  8.6400  3.6367 9.5622  4.1219 -0.9222412     5.496871  
1 1 1 19 23 5  o 12.641  2.4654 1.7146  0.3756  1.6705  0.3868  2.4455  1.5746  12.636  1.5304 12.645  4.6873 -0.8846283E-02 4.930799  
1 1 1 19 23 6  o 12.370  2.5650 1.4889  0.4302  1.3693  0.4480  2.9053  1.5416  11.075  2.0988 13.665  4.6809 -2.589524      5.129917  
1 1 1 19 23 7  o 9.8483  2.6248 0.8820  0.4666  0.7662  0.4900  2.0101  1.5290  8.1331  2.6387 11.564  4.5382 -3.430438      5.249592  
1 1 1 19 23 8  f 6.6272  2.0377 0.1736  0.4923  0.4084  0.5606  -0.6168 1.0288  6.8372  2.7275 6.4172  3.0283 0.4199238      4.075473  
1 1 1 19 23 9  o 8.1454  2.3048 0.6896  0.5182  0.6784  0.5953  0.7247  1.0529  7.7684  2.8816 8.5224  3.5978 -0.7540708     4.609521  
1 1 1 19 23 10 o 10.592  2.4574 1.3883  0.5433  1.1981  0.6284  1.9511  1.0813  9.7119  2.9643 11.472  3.9202 -1.759794      4.914748  
1 1 1 19 23 11 f 11.506  2.4929 1.5525  0.5671  1.1958  0.6564  2.6022  1.1261  9.6756  3.0452 13.337  3.9477 -3.660997      4.985786  
1 1 1 19 23 12 o 14.336  2.6810 2.9546  0.8173  2.0567  1.1530  3.8611  1.1586  11.650  4.0428 17.022  3.5224 -5.372393      5.362030  
1 1 1 19 23 13 o 8.4980  2.4093 0.7776  0.5484  0.6392  0.6261  1.2340  1.1371  7.5621  2.9170 9.4339  3.8355 -1.871844      4.818664  
1 1 1 19 23 14 o 14.268  2.2944 2.6419  0.5755  2.5507  0.6613  2.9270  1.1685  14.893  2.2201 13.643  4.0159 1.249702       4.588751  
1 1 1 19 23 15 o 8.2899  2.5221 0.7386  0.6071  0.7230  0.6514  0.8417  1.6749  7.7465  2.9781 8.8332  4.0713 -1.086707      5.044245  
1 1 1 19 23 16 o 10.798  2.5652 1.9453  0.6783  2.0793  0.7416  1.2592  1.6784  12.465  3.0053 9.1317  4.1581 3.333534       5.130432  
1 1 1 19 23 17 o 8.7629  2.5143 1.1772  0.6672  1.2728  0.7316  0.7049  1.6266  9.2988  3.2209 8.2269  3.8617 1.071934       5.028626  
1 1 1 19 24 0  o 4.6269  3.2437 -0.6394 1.0683  -0.6394 1.0683  -0.6394 1.0683  4.6269  3.2437 4.6269  3.2437 0.000000       0.000000  
1 1 1 19 24 1  o 7.7623  2.5120 0.0125  0.8689  0.3019  1.0653  -0.5627 1.5019  7.8445  3.4641 7.6801  3.6388 0.1644917      5.024019  
1 1 1 19 24 2  o 7.1120  2.3633 -0.4741 0.8629  0.0082  1.0642  -1.3997 1.4743  7.3481  3.3366 6.8758  3.3477 0.4722443      4.726504  
1 1 1 19 24 3  o 10.163  2.9529 1.3357  0.9152  1.1034  1.1139  1.8182  1.6055  9.4307  3.8110 10.895  4.5116 -1.464226      5.905804  
1 1 1 19 24 4  o 6.8446  2.3031 -0.6797 0.8662  -0.2510 1.0810  -1.4491 1.4481  6.9730  3.2355 6.7162  3.2785 0.2568164      4.606184  
1 1 1 19 24 5  o 8.2387  1.9860 0.8556  0.3608  0.9570  0.3824  0.0371  1.0870  9.1155  2.1333 7.3619  3.3506 1.753647       3.972083  
1 1 1 19 24 6  o 9.3462  2.0061 1.2317  0.4279  1.4347  0.4671  0.1733  1.0665  11.190  2.1646 7.5028  3.3783 3.686865       4.012287  
1 1 1 19 24 7  o 5.7925  1.9094 -0.1706 0.4507  -0.0665 0.4998  -0.6238 1.0426  5.2188  2.3324 6.3663  3.0237 -1.147563      3.818729  
1 1 1 19 24 8  o 10.182  2.1075 1.4669  0.4790  1.7019  0.5412  0.6166  1.0296  12.119  2.3156 8.2437  3.5219 3.875696       4.214910  
1 1 1 19 24 9  o 7.3346  2.1384 0.4893  0.4980  0.6933  0.5579  -0.3116 1.1054  7.7544  2.7999 6.9148  3.2328 0.8395681      4.276741  
1 1 1 19 24 10 o 7.1353  2.1445 0.4079  0.5085  0.5590  0.5765  -0.1211 1.0791  7.2406  2.7979 7.0300  3.2507 0.2105837      4.288930  
1 1 1 19 24 11 o 6.1648  2.0590 -0.4164 0.5303  -0.6421 0.6022  0.3633  1.1192  4.6205  2.2227 7.7092  3.4666 -3.088749      4.117910  
1 1 1 19 24 12 o 9.7601  2.7429 1.4454  0.9335  2.2509  1.1416  -0.1796 1.6214  11.724  4.0272 7.7958  3.7250 3.928591       5.485820  
1 1 1 19 24 13 o 10.013  2.2966 1.6122  0.5985  1.8922  0.6454  -0.1102 1.6005  12.252  2.7060 7.7746  3.7116 4.477727       4.593263  
1 1 1 19 24 14 o 6.8391  2.2128 0.1796  0.6263  0.4378  0.6807  -1.2450 1.5986  6.8917  2.9003 6.7865  3.3427 0.1051502      4.425520  
1 1 1 19 24 15 o 7.7938  2.4248 0.7002  0.6545  0.7838  0.7130  0.2530  1.6498  7.7602  3.0820 7.8275  3.7443 -0.6726837E-01 4.849599  
1 1 1 19 25 0  o 5.1877  3.6835 -0.9612 1.4844  -0.9612 1.4844  -0.9612 1.4844  5.1877  3.6835 5.1877  3.6835 0.000000       0.000000  
1 1 1 19 25 1  o 8.3985  2.7413 0.0674  1.0937  -0.7065 1.5244  0.8881  1.5699  7.4793  3.5829 9.3178  4.1500 -1.838468      5.482635  
1 1 1 19 25 2  o 8.5311  2.7237 0.3617  0.9095  1.1242  1.6509  0.0294  1.0898  9.6990  4.2938 7.3632  3.3522 2.335765       5.447409  
1 1 1 19 25 3  o 8.9487  2.7470 0.8303  0.8957  0.6598  1.5278  0.9196  1.1057  8.9567  4.0376 8.9407  3.7258 0.1608944E-01  5.493981  
1 1 1 19 25 4  o 7.8012  2.5569 -0.2438 0.8661  1.0274  1.5519  -0.8188 1.0438  9.4525  4.1767 6.1500  2.9506 3.302507       5.113753  
1 1 1 19 25 5  o 9.2444  2.1347 1.0423  0.3650  1.0559  0.3859  0.9269  1.1243  9.5962  2.0697 8.8926  3.7342 0.7035818      4.269464  
1 1 1 19 25 6  o 6.1084  2.0272 -0.3248 0.4106  -0.4753 0.4430  0.5928  1.0939  4.0611  1.9421 8.1556  3.5590 -4.094477      4.054454  
1 1 1 19 25 7  o 8.0839  2.0268 0.8606  0.4556  1.1237  0.4981  -0.4871 1.1270  9.5426  2.5572 6.6252  3.1452 2.917477       4.053571  
1 1 1 19 25 8  o 6.7079  1.9260 0.3227  0.4776  0.7829  0.5317  -1.6014 1.0871  7.9518  2.7466 5.4641  2.7007 2.487738       3.851968  
1 1 1 19 25 9  o 8.2963  2.3881 0.8335  0.5345  0.9074  0.5656  0.2179  1.6328  8.4228  2.8354 8.1698  3.8435 0.2530327      4.776138  
1 1 1 19 25 10 o 6.5834  2.1067 0.1313  0.5591  0.4425  0.5958  -2.1631 1.6179  6.7974  2.7721 6.3695  3.1732 0.4279165      4.213486  
1 1 1 19 25 11 o 7.6430  2.4992 0.0796  0.6023  -0.1839 0.6481  1.7489  1.6311  5.4806  2.5285 9.8054  4.3118 -4.324785      4.998482  
1 1 1 19 25 12 o 10.101  3.0966 2.0525  1.1659  1.3726  1.5905  2.8422  1.7141  9.0885  4.1071 11.113  4.6354 -2.024147      6.193126  
1 1 1 19 26 0  o 6.5082  4.3605 0.4310  1.5277  0.4310  1.5277  0.4310  1.5277  6.5082  4.3605 6.5082  4.3605 0.000000       0.000000  
1 1 1 19 26 1  o 9.3852  2.9580 1.2552  1.1199  1.5872  1.6516  0.9726  1.5236  9.8188  4.3274 8.9516  4.0339 0.8672323      5.915983  
1 1 1 19 26 2  o 6.7903  2.3623 -1.0731 0.9418  -0.4461 1.8248  -1.3008 1.0995  7.8511  3.7970 5.7295  2.8116 2.121627       4.724622  
1 1 1 19 26 3  o 7.2215  2.4500 -0.5274 0.9386  0.3365  1.6335  -0.9531 1.1468  8.2911  3.8879 6.1518  2.9823 2.139288       4.899995  
1 1 1 19 26 4  o 7.5425  2.5723 -0.5095 1.1549  -0.0723 1.6515  -0.9280 1.6158  7.9161  3.7770 7.1689  3.4930 0.7471519      5.144567  
1 1 1 19 26 5  o 6.3505  2.0923 0.1457  0.3840  0.2023  0.3951  -0.8195 1.6315  5.4394  2.2442 7.2616  3.5318 -1.822166      4.184527  
1 1 1 19 26 6  o 7.4707  2.1732 0.6196  0.4537  0.7452  0.4735  -0.7866 1.5843  7.7649  2.5942 7.1765  3.4872 0.5883927      4.346337  
1 1 1 19 26 7  o 11.463  2.3753 2.0093  0.5219  2.0586  0.5466  1.4996  1.7563  13.460  2.0306 9.4663  4.2948 3.993368       4.750659  
1 1 1 19 26 8  o 10.785  2.4749 1.8116  0.5582  1.8412  0.5874  1.5355  1.7930  12.198  2.4940 9.3718  4.2755 2.825875       4.949749  
1 1 1 19 26 9  o 6.9986  2.2174 0.3824  0.5677  0.5660  0.6026  -1.0650 1.6918  7.0513  2.8222 6.9460  3.4210 0.1052923      4.434867  
1 1 1 20 0  0  o 5.1011  3.3563 -0.0761 0.8352  -0.0761 0.8352  -0.0761 0.8352  5.1011  3.3563 5.1011  3.3563 0.000000       0.000000  
1 1 1 20 0  1  o 24.436  1.3422 6.0452  0.6518  6.0452  0.6518  6.0452  0.6518  24.436  1.3422 24.436  1.3422 0.000000       0.000000  
1 1 1 20 0  2  o 11.289  3.0843 1.5451  0.6011  1.5451  0.6011  1.5451  0.6011  11.289  3.0843 11.289  3.0843 0.000000       0.000000  
1 1 1 20 0  3  o 47.560  0.9482 22.686  0.9011  22.686  0.9011  22.686  0.9011  47.560  0.9482 47.560  0.9482 0.000000       0.000000  
1 1 1 20 0  4  o 8.1163  3.5770 0.9661  0.6047  0.9661  0.6047  0.9661  0.6047  8.1163  3.5770 8.1163  3.5770 0.000000       0.000000  
1 1 1 20 0  5  o 10.521  3.6660 1.4719  0.6960  1.4719  0.6960  1.4719  0.6960  10.521  3.6660 10.521  3.6660 0.000000       0.000000  
1 1 1 20 0  6  o 13.605  2.4724 2.0316  0.6101  2.0316  0.6101  2.0316  0.6101  13.605  2.4724 13.605  2.4724 0.000000       0.000000  
1 1 1 20 0  7  f 11.231  3.1181 1.5398  0.6051  1.5398  0.6051  1.5398  0.6051  11.231  3.1181 11.231  3.1181 0.000000       0.000000  
1 1 1 20 0  8  o 4.2781  2.8204 -0.0564 0.5938  -0.0564 0.5938  -0.0564 0.5938  4.2781  2.8204 4.2781  2.8204 0.000000       0.000000  
1 1 1 20 0  9  o 18.500  1.7542 3.5382  0.6383  3.5382  0.6383  3.5382  0.6383  18.500  1.7542 18.500  1.7542 0.000000       0.000000  
1 1 1 20 0  10 o 5.4450  3.2312 0.3604  0.5992  0.3604  0.5992  0.3604  0.5992  5.4450  3.2312 5.4450  3.2312 0.000000       0.000000  
1 1 1 20 0  11 o 5.9036  3.3506 0.4898  0.6043  0.4898  0.6043  0.4898  0.6043  5.9036  3.3506 5.9036  3.3506 0.000000       0.000000  
1 1 1 20 0  12 o 5.4696  3.2439 0.3716  0.6033  0.3716  0.6033  0.3716  0.6033  5.4696  3.2439 5.4696  3.2439 0.000000       0.000000  
1 1 1 20 0  13 o 23.727  1.4575 5.7372  0.6863  5.7372  0.6863  5.7372  0.6863  23.727  1.4575 23.727  1.4575 0.000000       0.000000  
1 1 1 20 0  14 o 9.1802  3.6248 1.2023  0.6373  1.2023  0.6373  1.2023  0.6373  9.1802  3.6248 9.1802  3.6248 0.000000       0.000000  
1 1 1 20 0  15 o 17.892  1.8993 3.3545  0.6661  3.3545  0.6661  3.3545  0.6661  17.892  1.8993 17.892  1.8993 0.000000       0.000000  
1 1 1 20 0  16 o 21.856  1.6633 4.9175  0.7187  4.9175  0.7187  4.9175  0.7187  21.856  1.6633 21.856  1.6633 0.000000       0.000000  
1 1 1 20 0  17 o 30.321  1.2953 9.3163  0.7824  9.3163  0.7824  9.3163  0.7824  30.321  1.2953 30.321  1.2953 0.000000       0.000000  
1 1 1 20 0  18 f 5.7066  3.3889 0.4250  0.6600  0.4250  0.6600  0.4250  0.6600  5.7066  3.3889 5.7066  3.3889 0.000000       0.000000  
1 1 1 20 0  19 o 8.1207  4.2657 1.0851  0.9062  1.0851  0.9062  1.0851  0.9062  8.1207  4.2657 8.1207  4.2657 0.000000       0.000000  
1 1 1 20 0  20 o 12.527  3.7553 2.0603  0.8183  2.0603  0.8183  2.0603  0.8183  12.527  3.7553 12.527  3.7553 0.000000       0.000000  
1 1 1 20 0  21 o 12.827  3.0917 1.9982  0.6871  1.9982  0.6871  1.9982  0.6871  12.827  3.0917 12.827  3.0917 0.000000       0.000000  
1 1 1 20 0  22 o 4.1338  2.7683 -0.1047 0.6142  -0.1047 0.6142  -0.1047 0.6142  4.1338  2.7683 4.1338  2.7683 0.000000       0.000000  
1 1 1 20 0  23 o 3.0829  2.2227 -0.7919 0.6065  -0.7919 0.6065  -0.7919 0.6065  3.0829  2.2227 3.0829  2.2227 0.000000       0.000000  
1 1 1 20 0  24 o 4.6955  3.0234 0.1404  0.6319  0.1404  0.6319  0.1404  0.6319  4.6955  3.0234 4.6955  3.0234 0.000000       0.000000  
1 1 1 20 0  25 o 3.6601  2.5476 -0.3937 0.6357  -0.3937 0.6357  -0.3937 0.6357  3.6601  2.5476 3.6601  2.5476 0.000000       0.000000  
1 1 1 20 0  26 o 5.0893  3.1953 0.2952  0.6608  0.2952  0.6608  0.2952  0.6608  5.0893  3.1953 5.0893  3.1953 0.000000       0.000000  
1 1 1 20 0  27 o 10.754  3.6213 1.6653  0.6942  1.6653  0.6942  1.6653  0.6942  10.754  3.6213 10.754  3.6213 0.000000       0.000000  
1 1 1 20 0  28 o 4.9934  3.2093 0.2570  0.7070  0.2570  0.7070  0.2570  0.7070  4.9934  3.2093 4.9934  3.2093 0.000000       0.000000  
1 1 1 20 0  29 o 18.174  2.1154 3.6987  0.7513  3.6987  0.7513  3.6987  0.7513  18.174  2.1154 18.174  2.1154 0.000000       0.000000  
1 1 1 20 1  0  o 22.756  1.4528 5.2617  0.6557  5.2617  0.6557  5.2617  0.6557  22.756  1.4528 22.756  1.4528 0.000000       0.000000  
1 1 1 20 1  1  o 10.531  1.9640 1.1812  0.4198  1.1086  0.5868  1.2573  0.6009  10.212  2.7933 10.850  2.7616 -0.6379290     3.927994  
1 1 1 20 1  2  o 23.759  0.9809 5.7064  0.4641  6.2510  0.6523  5.1480  0.6605  24.920  1.3087 22.597  1.4615 2.323393       1.961858  
1 1 1 20 1  3  o 29.973  0.8338 9.0299  0.4996  8.6847  0.7008  9.3868  0.7125  29.388  1.1922 30.557  1.1659 -1.168621      1.667551  
1 1 1 20 1  4  f 27.608  0.8693 7.6669  0.4799  7.6010  0.6723  7.7354  0.6854  27.488  1.2228 27.728  1.2359 -0.2402020     1.738605  
1 1 1 20 1  5  f 29.580  0.8331 8.7978  0.4927  8.5455  0.6918  9.0575  0.7020  29.149  1.1867 30.012  1.1696 -0.8628483     1.666148  
1 1 1 20 1  6  o 36.226  0.7480 13.161  0.5412  12.232  0.7495  14.173  0.7823  34.890  1.0741 37.562  1.0414 -2.671787      1.496008  
1 1 1 20 1  7  o 36.503  0.7479 13.382  0.5458  13.858  0.7821  12.931  0.7622  37.136  1.0530 35.871  1.0624 1.264706       1.495825  
1 1 1 20 1  8  o 23.940  0.9793 5.7812  0.4684  6.1471  0.6672  5.4257  0.6576  24.692  1.3511 23.188  1.4181 1.503872       1.958697  
1 1 1 20 1  9  o 9.8544  2.0410 1.0270  0.4298  0.8854  0.6018  1.1743  0.6140  9.2471  2.9170 10.462  2.8555 -1.214619      4.082011  
1 1 1 20 1  10 o 7.0409  1.9788 0.2763  0.4212  0.1191  0.5884  0.4416  0.6033  6.5114  2.7159 7.5703  2.8787 -1.058899      3.957652  
1 1 1 20 1  11 o 17.230  1.2977 3.0351  0.4450  3.3756  0.6300  2.6960  0.6288  18.216  1.7293 16.244  1.9354 1.971703       2.595400  
1 1 1 20 1  12 f 8.5703  1.9838 0.6739  0.4316  0.1480  0.6113  1.1966  0.6095  6.6605  2.7726 10.480  2.8380 -3.819558      3.967571  
1 1 1 20 1  13 o 11.515  1.9382 1.4503  0.4418  1.2446  0.6157  1.6686  0.6344  10.648  2.8387 12.382  2.6397 -1.734465      3.876376  
1 1 1 20 1  14 o 17.170  1.3516 3.0340  0.4641  3.0237  0.6582  3.0443  0.6546  17.139  1.9203 17.201  1.9026 -0.6258011E-01 2.703217  
1 1 1 20 1  15 o 14.689  1.5936 2.2514  0.4672  2.4225  0.6625  2.0822  0.6589  15.267  2.1698 14.112  2.3346 1.154859       3.187203  
1 1 1 20 1  16 o 29.932  0.9084 9.0961  0.5434  8.6583  0.7670  9.5371  0.7698  29.199  1.3134 30.666  1.2552 -1.466412      1.816747  
1 1 1 20 1  17 o 15.508  1.6248 2.5761  0.4848  2.1326  0.6895  3.0097  0.6817  13.989  2.5597 17.027  2.0019 -3.037818      3.249608  
1 1 1 20 1  18 o 35.931  0.9672 13.158  0.6940  12.224  0.9728  14.127  0.9904  34.613  1.4052 37.249  1.3294 -2.635487      1.934400  
1 1 1 20 1  19 o 7.4756  2.1676 0.2431  0.5396  0.6794  0.7718  -0.1740 0.7546  8.5475  3.2544 6.4037  2.8639 2.143846       4.335132  
1 1 1 20 1  20 o 16.192  1.8192 2.9067  0.5705  2.4620  0.7960  3.3764  0.8181  14.689  2.8098 17.695  2.3116 -3.006317      3.638477  
1 1 1 20 1  21 o 18.132  1.7102 3.8335  0.5160  4.1246  0.6117  3.1149  0.9610  19.943  1.5336 16.321  3.0573 3.622389       3.420367  
1 1 1 20 1  22 o 7.6365  2.0512 0.5503  0.4469  0.7686  0.5677  0.1944  0.7247  8.3300  2.8405 6.9431  2.9601 1.386939       4.102486  
1 1 1 20 1  23 o 10.229  2.0111 1.2196  0.4640  0.6014  0.6417  1.8965  0.6715  7.7492  2.9625 12.710  2.7207 -4.960382      4.022294  
1 1 1 20 1  24 o 11.954  1.9725 1.7033  0.4641  1.8813  0.6528  1.5214  0.6600  12.687  2.6581 11.222  2.9150 1.465178       3.944963  
1 1 1 20 1  25 o 22.555  1.1331 5.4109  0.5096  5.8283  0.7169  4.9847  0.7245  23.497  1.5254 21.613  1.6760 1.884594       2.266231  
1 1 1 20 1  26 o 8.6435  2.1372 0.9138  0.4637  1.1212  0.6463  0.6937  0.6658  9.4033  3.0285 7.8836  3.0165 1.519647       4.274474  
1 1 1 20 1  27 o 10.948  2.1172 1.5728  0.4898  1.9708  0.6964  1.1831  0.6891  12.474  2.8522 9.4220  3.1296 3.051528       4.234357  
1 1 1 20 1  28 o 12.488  2.0348 2.0189  0.4990  1.8613  0.7023  2.1795  0.7091  11.888  2.9612 13.089  2.7914 -1.200650      4.069530  
1 1 1 20 2  0  o 10.103  3.3444 1.3243  0.5988  1.3243  0.5988  1.3243  0.5988  10.103  3.3444 10.103  3.3444 0.000000       0.000000  
1 1 1 20 2  1  o 13.405  1.6503 1.8682  0.4304  1.6452  0.6068  2.0939  0.6107  12.463  2.5226 14.346  2.1283 -1.882716      3.300531  
1 1 1 20 2  2  o 36.052  0.7409 13.046  0.5340  13.550  0.7643  12.565  0.7465  36.733  1.0403 35.370  1.0553 1.362671       1.481868  
1 1 1 20 2  3  o 35.360  0.7604 12.560  0.5377  12.611  0.7622  12.510  0.7587  35.431  1.0756 35.289  1.0750 0.1424103      1.520761  
1 1 1 20 2  4  o 32.507  0.7934 10.616  0.5156  10.145  0.7213  11.107  0.7373  31.769  1.1352 33.245  1.1088 -1.475632      1.586887  
1 1 1 20 2  5  f 35.444  0.7523 12.619  0.5331  12.203  0.7484  13.047  0.7596  34.850  1.0738 36.038  1.0539 -1.187862      1.504601  
1 1 1 20 2  6  o 10.810  1.9585 1.2505  0.4254  1.1975  0.5903  1.3078  0.6136  10.577  2.7610 11.042  2.7785 -0.4655800     3.917068  
1 1 1 20 2  7  o 36.642  0.7510 13.476  0.5499  12.707  0.7643  14.302  0.7918  35.557  1.0747 37.726  1.0494 -2.169369      1.502078  
1 1 1 20 2  8  o 26.932  0.9186 7.3190  0.4930  8.0986  0.7020  6.5601  0.6926  28.359  1.2376 25.506  1.3577 2.853615       1.837127  
1 1 1 20 2  9  o 41.958  0.7073 17.689  0.5935  17.365  0.8375  18.016  0.8411  41.570  1.0074 42.345  0.9932 -0.7740517     1.414630  
1 1 1 20 2  10 o 6.4220  1.9190 0.0650  0.4247  0.0015  0.6021  0.1280  0.5992  6.2591  2.6842 6.5849  2.7433 -0.3257465     3.838068  
1 1 1 20 2  11 o 12.287  1.8254 1.6240  0.4342  1.5369  0.6148  1.7108  0.6134  11.932  2.6462 12.643  2.5151 -0.7118320     3.650807  
1 1 1 20 2  12 o 6.5594  1.9294 0.1283  0.4215  -0.0192 0.5903  0.2818  0.6022  6.1135  2.6404 7.0053  2.8140 -0.8918066     3.858835  
1 1 1 20 2  13 o 14.410  1.5571 2.1539  0.4486  2.2110  0.6324  2.0961  0.6364  14.611  2.1641 14.209  2.2395 0.4022388      3.114291  
1 1 1 20 2  14 o 23.189  1.0584 5.4744  0.4908  5.3523  0.6942  5.5965  0.6939  22.925  1.5141 23.452  1.4793 -0.5268097     2.116780  
1 1 1 20 2  15 o 7.2214  2.0198 0.3153  0.4428  0.5776  0.6302  0.0594  0.6224  8.0146  2.9664 6.4283  2.7420 1.586225       4.039545  
1 1 1 20 2  16 o 19.562  1.2393 3.9380  0.4841  4.1743  0.6830  3.6995  0.6862  20.170  1.6931 18.955  1.8101 1.215895       2.478548  
1 1 1 20 2  17 o 39.236  0.8536 15.652  0.6651  16.001  0.8954  15.222  0.9935  39.760  1.1260 38.711  1.2832 1.049313       1.707209  
1 1 1 20 2  18 f 12.678  2.1322 1.8212  0.5466  2.4770  0.7869  1.2096  0.7599  14.981  2.7271 10.374  3.2783 4.606770       4.264317  
1 1 1 20 2  19 o 10.743  2.1157 1.3179  0.4761  1.5734  0.6841  1.0778  0.6631  11.724  2.9240 9.7621  3.0585 1.961926       4.231306  
1 1 1 20 2  20 o 17.598  1.4871 3.3825  0.5058  3.7584  0.6641  2.8631  0.7806  18.959  1.7515 16.237  2.4039 2.721754       2.974268  
1 1 1 20 2  21 o 6.0287  1.9550 -0.3035 0.5092  -0.3112 0.6256  -0.2885 0.8765  5.4770  2.5093 6.5804  2.9986 -1.103383      3.910025  
1 1 1 20 2  22 o 5.6404  1.8273 -0.2985 0.4493  -0.4027 0.5688  -0.1255 0.7329  5.0024  2.3310 6.2784  2.8148 -1.276001      3.654694  
1 1 1 20 2  23 o 21.193  1.2637 4.8197  0.5141  4.9751  0.6504  4.5611  0.8391  21.842  1.4890 20.544  2.0422 1.297380       2.527385  
1 1 1 20 2  24 o 6.3983  1.9517 0.1269  0.4550  0.1472  0.6365  0.1056  0.6508  6.4213  2.7570 6.3754  2.7633 0.4589081E-01  3.903423  
1 1 1 20 2  25 o 19.113  1.3135 3.9644  0.5013  4.1597  0.7037  3.7631  0.7142  19.643  1.7911 18.582  1.9218 1.061396       2.627024  
1 1 1 20 2  26 o 9.3223  2.0171 0.9940  0.4721  0.2710  0.6517  1.7924  0.6849  6.6470  2.8195 11.998  2.8853 -5.350671      4.034186  
1 1 1 20 2  27 o 13.210  1.9034 2.1465  0.4942  1.6954  0.6874  2.6292  0.7111  11.398  2.9814 15.022  2.3669 -3.623900      3.806749  
1 1 1 20 2  28 o 6.7990  2.0219 0.3388  0.4791  0.0134  0.6654  0.6891  0.6904  5.9382  2.6714 7.6597  3.0357 -1.721573      4.043756  
1 1 1 20 3  0  o 27.239  1.2550 7.4897  0.6806  7.4897  0.6806  7.4897  0.6806  27.239  1.2550 27.239  1.2550 0.000000       0.000000  
1 1 1 20 3  1  o 40.457  0.7054 16.431  0.5707  16.591  0.8119  16.274  0.8025  40.652  0.9986 40.263  0.9966 0.3892555      1.410765  
1 1 1 20 3  2  o 42.665  0.7552 18.349  0.6360  17.870  0.9747  18.704  0.8394  42.162  1.1559 43.168  0.9723 -1.005852      1.510423  
1 1 1 20 3  3  o 29.399  1.0011 8.7063  0.5866  7.7603  0.8155  9.7208  0.8444  27.736  1.4701 31.062  1.3592 -3.325979      2.002147  
1 1 1 20 3  4  o 51.935  0.7708 27.097  0.8005  27.486  1.1461  26.727  1.1187  52.298  1.0957 51.573  1.0846 0.7251358      1.541692  
1 1 1 20 3  5  o 34.538  0.9087 11.971  0.6265  13.045  0.9143  11.021  0.8601  35.995  1.2700 33.080  1.3001 2.914650       1.817432  
1 1 1 20 3  6  o 10.978  2.1678 1.2704  0.5062  1.6813  0.7340  0.8976  0.6991  12.487  2.9767 9.4686  3.1522 3.018758       4.335543  
1 1 1 20 3  7  o 65.450  0.7648 43.050  1.0009  42.441  1.4003  43.685  1.4312  64.978  1.0775 65.921  1.0855 -0.9428482     1.529515  
1 1 1 20 3  8  o 16.580  1.6103 2.8320  0.5277  2.3317  0.7427  3.3420  0.7499  15.058  2.4661 18.101  2.0714 -3.042971      3.220637  
1 1 1 20 3  9  o 17.078  1.5161 2.9811  0.5177  2.9138  0.7211  3.0527  0.7436  16.880  2.1360 17.275  2.1521 -0.3948936     3.032216  
1 1 1 20 3  10 o 20.766  1.3111 4.3999  0.5435  4.1125  0.7715  4.6831  0.7658  20.078  1.9213 21.455  1.7846 -1.376884      2.622247  
1 1 1 20 3  11 o 36.960  0.8873 13.801  0.6555  13.479  0.9355  14.112  0.9188  36.529  1.2805 37.391  1.2286 -0.8620605     1.774580  
1 1 1 20 3  12 o 8.0993  2.2107 0.5035  0.5081  0.6074  0.7267  0.4041  0.7108  8.4311  3.1725 7.7675  3.0797 0.6636415      4.421456  
1 1 1 20 3  13 o 34.899  0.8745 12.284  0.6027  12.575  0.9340  12.076  0.7889  35.222  1.3259 34.576  1.1407 0.6456375      1.749093  
1 1 1 20 3  14 o 21.644  1.2297 4.8162  0.5236  4.6985  0.8113  4.9002  0.6855  21.367  1.8984 21.921  1.5635 -0.5537853     2.459349  
1 1 1 20 3  15 o 9.7898  2.1184 1.0431  0.4544  0.9338  0.6347  1.1580  0.6507  9.3363  3.0008 10.243  2.9910 -0.9070415     4.236839  
1 1 1 20 3  16 o 20.102  1.3136 4.1064  0.5238  3.6805  0.6893  4.6888  0.8059  18.898  1.8236 21.306  1.8913 -2.408270      2.627283  
1 1 1 20 3  17 o 24.505  1.2093 6.1781  0.5922  6.4647  0.8382  5.8924  0.8369  25.089  1.6704 23.922  1.7492 1.166788       2.418666  
1 1 1 20 3  18 o 25.884  0.9814 6.7870  0.5061  6.1079  0.6842  7.6076  0.7522  24.460  1.3987 27.307  1.3772 -2.846865      1.962895  
1 1 1 20 3  19 o 20.842  1.1872 4.3341  0.4805  3.8522  0.5991  5.2030  0.8044  19.333  1.5493 22.352  1.7993 -3.019522      2.374449  
1 1 1 20 3  20 o 13.277  1.8705 2.1055  0.4658  2.4604  0.5915  1.5262  0.7558  15.256  1.9387 11.298  3.1995 3.957600       3.741068  
1 1 1 20 3  21 o 7.4772  2.1868 0.3729  0.5124  0.4127  0.6255  0.2916  0.8935  7.2313  2.8821 7.7231  3.2896 -0.4917927     4.373549  
1 1 1 20 3  22 o 8.4879  2.2513 0.5656  0.4866  0.2591  0.5753  1.3360  0.9120  6.5614  2.7078 10.415  3.5974 -3.853144      4.502583  
1 1 1 20 3  23 o 6.6386  2.0173 0.1128  0.4643  -0.0544 0.5774  0.4189  0.7810  5.7127  2.5329 7.5644  3.1404 -1.851635      4.034554  
1 1 1 20 3  24 o 5.5209  1.8067 -0.3213 0.4629  -0.1736 0.5750  -0.5935 0.7803  5.4218  2.4588 5.6199  2.6477 -0.1981354     3.613306  
1 1 1 20 3  25 o 11.229  2.0415 1.5668  0.4594  1.4839  0.6198  1.6678  0.6842  10.947  2.8156 11.511  2.9569 -0.5635653     4.082945  
1 1 1 20 3  26 o 10.053  2.2317 1.3246  0.5225  0.9059  0.7734  1.6761  0.7086  8.6449  3.2675 11.462  3.0407 -2.816674      4.463433  
1 1 1 20 3  27 o 11.699  1.9541 1.7756  0.4879  2.4801  0.6779  1.0187  0.7027  14.612  2.3198 8.7869  3.1454 5.825078       3.908292  
1 1 1 20 3  28 o 8.2414  2.1545 0.8678  0.4843  1.1467  0.6787  0.5784  0.6914  9.1548  3.1058 7.3281  2.9870 1.826749       4.309076  
1 1 1 20 4  0  o 22.935  2.1741 5.4493  0.9807  5.4493  0.9807  5.4493  0.9807  22.935  2.1741 22.935  2.1741 0.000000       0.000000  
1 1 1 20 4  1  o 60.167  1.0712 36.370  1.2891  36.370  1.2891  ?       ?       60.167  1.0712 ?       ?      ?              ?         
1 1 1 20 4  2  o 15.001  1.7671 2.3433  0.5181  2.2464  0.7427  2.4351  0.7229  14.569  2.6467 15.432  2.3423 -0.8631477     3.534277  
1 1 1 20 4  3  o 25.961  1.0047 6.8211  0.5099  6.9188  0.6580  6.6742  0.8068  26.218  1.2549 25.703  1.5695 0.5147762      2.009474  
1 1 1 20 4  4  f 21.847  1.0416 4.8313  0.4533  5.3062  0.6390  4.3504  0.6430  22.941  1.3927 20.752  1.5493 2.188873       2.083246  
1 1 1 20 4  5  o 34.109  0.7588 11.692  0.5176  11.657  0.7256  11.729  0.7385  34.058  1.0652 34.161  1.0809 -0.1024780     1.517550  
1 1 1 20 4  6  o 33.845  0.7632 11.511  0.5165  11.370  0.7227  11.659  0.7385  33.633  1.0744 34.057  1.0843 -0.4235649     1.526424  
1 1 1 20 4  7  o 19.099  1.1544 3.7021  0.4393  4.0614  0.6203  3.3407  0.6222  20.043  1.5474 18.156  1.7136 1.887342       2.308849  
1 1 1 20 4  8  f 30.983  0.8081 9.6603  0.5006  10.020  0.7105  9.3058  0.7054  31.559  1.1256 30.407  1.1599 1.151188       1.616288  
1 1 1 20 4  9  o 36.230  0.7470 13.202  0.5412  13.568  0.7685  12.842  0.7622  36.731  1.0461 35.730  1.0666 1.001011       1.493996  
1 1 1 20 4  10 o 12.791  1.7582 1.7822  0.4356  2.5071  0.6153  1.0542  0.6167  15.660  1.9647 9.9221  2.9164 5.737970       3.516464  
1 1 1 20 4  11 o 18.893  1.1916 3.6372  0.4501  3.6922  0.6311  3.5802  0.6421  19.044  1.6569 18.742  1.7129 0.3025112      2.383157  
1 1 1 20 4  12 o 29.601  0.9265 8.7713  0.5424  8.2314  0.7076  9.5405  0.8446  28.529  1.2402 30.674  1.3768 -2.144926      1.853020  
1 1 1 20 4  13 o 18.366  1.3902 3.5224  0.4996  3.7496  0.6568  3.2104  0.7696  19.143  1.7156 17.588  2.1880 1.554419       2.780353  
1 1 1 20 4  14 o 24.663  1.3131 6.1676  0.6404  5.7068  0.8340  6.8298  0.9997  23.588  1.7678 25.738  1.9420 -2.150122      2.626162  
1 1 1 20 4  15 o 19.347  1.6236 3.9330  0.6236  4.0834  0.8438  3.7519  0.9257  19.817  2.1291 18.878  2.4518 0.9388676      3.247196  
1 1 1 20 4  16 o 31.826  1.2582 10.443  0.7991  10.153  1.1581  10.706  1.1041  31.369  1.8460 32.283  1.7101 -0.9137211     2.516371  
1 1 1 20 4  17 f 11.006  2.2310 1.3742  0.5194  1.5380  0.7212  1.1976  0.7488  11.659  3.0560 10.354  3.2511 1.304758       4.461919  
1 1 1 20 4  18 o 13.982  1.7009 2.0798  0.4477  2.0020  0.5603  2.2173  0.7448  13.838  2.0245 14.126  2.7337 -0.2881489     3.401739  
1 1 1 20 4  19 o 17.947  1.4607 3.6470  0.4773  4.2210  0.5999  2.6569  0.7879  20.248  1.4815 15.646  2.5179 4.602219       2.921405  
1 1 1 20 4  20 o 22.943  1.4321 6.1945  0.5474  6.9236  0.6473  4.3630  1.0259  26.002  1.2447 19.885  2.5796 6.116411       2.864177  
1 1 1 20 4  21 o 8.1227  2.1737 0.6494  0.4787  0.6609  0.6171  0.6320  0.7585  8.0272  2.9403 8.2182  3.2023 -0.1910009     4.347393  
1 1 1 20 4  22 o 10.227  2.1159 1.3580  0.5244  1.8467  0.6384  0.3440  0.9196  12.656  2.6114 7.7992  3.3301 4.856328       4.231877  
1 1 1 20 4  23 o 13.117  1.9379 2.0139  0.4778  2.0529  0.5914  1.9407  0.8107  13.728  2.1539 12.507  3.2221 1.220568       3.875728  
1 1 1 20 4  24 o 12.861  2.0056 1.8822  0.4818  1.6349  0.5902  2.3762  0.8341  11.818  2.5688 13.905  3.0809 -2.087107      4.011283  
1 1 1 20 4  25 o 13.472  2.2209 2.0860  0.5276  1.7992  0.6083  2.9574  1.0602  12.270  2.5623 14.674  3.6282 -2.404201      4.441754  
1 1 1 20 4  26 o 7.7326  1.9758 0.6033  0.4472  1.1359  0.6032  -0.0465 0.6663  9.5004  2.9051 5.9647  2.6788 3.535691       3.951643  
1 1 1 20 4  27 o 7.6422  2.1289 0.6467  0.4798  0.4572  0.6476  0.8775  0.7146  6.9814  2.8756 8.3031  3.1401 -1.321692      4.257889  
1 1 1 20 4  28 o 9.0575  2.3739 1.1849  0.5686  1.2758  0.6721  0.9561  1.0664  9.6127  3.0876 8.5023  3.6066 1.110391       4.747707  
1 1 1 20 5  0  o 21.437  1.7542 4.7161  0.7423  4.7161  0.7423  4.7161  0.7423  21.437  1.7542 21.437  1.7542 0.000000       0.000000  
1 1 1 20 5  1  o 13.971  1.8554 2.0883  0.4995  2.6787  0.7020  1.4828  0.7108  16.208  2.1655 11.734  3.0135 4.474104       3.710842  
1 1 1 20 5  2  o 33.031  0.9736 10.784  0.6315  9.9510  0.8072  12.098  1.0138  31.435  1.2839 34.626  1.4640 -3.190189      1.947178  
1 1 1 20 5  3  o 8.7525  2.1030 0.7036  0.4399  0.4925  0.5759  0.9995  0.6817  7.6813  2.8372 9.8237  3.1050 -2.142416      4.206034  
1 1 1 20 5  4  o 39.654  0.6935 15.790  0.5498  16.354  0.7813  15.238  0.7739  40.357  0.9680 38.951  0.9934 1.406025       1.386987  
1 1 1 20 5  5  o 17.692  1.2078 3.1621  0.4258  2.8063  0.5870  3.5575  0.6187  16.637  1.7641 18.748  1.6502 -2.110729      2.415600  
1 1 1 20 5  6  o 15.168  1.3765 2.3477  0.4160  2.5559  0.5846  2.1342  0.5920  15.865  1.8425 14.471  2.0455 1.393430       2.753002  
1 1 1 20 5  7  o 8.8270  2.0157 0.7924  0.4048  0.7540  0.5631  0.8336  0.5824  8.6471  2.8289 9.0069  2.8722 -0.3598299     4.031465  
1 1 1 20 5  8  f 25.886  0.8942 6.7522  0.4628  6.5800  0.6474  6.9323  0.6620  25.548  1.2669 26.224  1.2623 -0.6756668     1.788423  
1 1 1 20 5  9  o 20.007  1.1106 4.0590  0.4442  4.1087  0.6210  4.0071  0.6356  20.137  1.5419 19.877  1.5989 0.2603035      2.221237  
1 1 1 20 5  10 o 20.907  1.0832 4.4354  0.4507  3.8756  0.6277  5.0311  0.6475  19.530  1.6071 22.284  1.4528 -2.754084      2.166404  
1 1 1 20 5  11 o 18.781  1.1830 3.5904  0.4400  2.9570  0.6061  4.2964  0.6399  17.007  1.7818 20.554  1.5566 -3.546108      2.365984  
1 1 1 20 5  12 o 26.535  0.9151 7.1403  0.4850  7.3798  0.6772  6.8880  0.6950  27.003  1.2539 26.067  1.3332 0.9355755      1.830230  
1 1 1 20 5  13 o 8.6393  2.0016 0.7218  0.4332  1.1823  0.6045  0.2355  0.6211  10.367  2.8349 6.9117  2.8265 3.455210       4.003186  
1 1 1 20 5  14 o 49.223  0.7817 24.460  0.7692  25.426  1.1040  23.549  1.0724  50.169  1.1003 48.277  1.1107 1.892185       1.563441  
1 1 1 20 5  15 o 8.7378  2.2193 0.7366  0.5018  0.9396  0.6976  0.5190  0.7222  9.4116  3.1487 8.0641  3.1284 1.347507       4.438618  
1 1 1 20 5  16 f 7.0961  2.0837 0.2067  0.4834  0.1092  0.6387  0.3374  0.7397  6.6012  2.7952 7.5909  3.0910 -0.9897327     4.167405  
1 1 1 20 5  17 o 25.669  1.2035 6.7692  0.6171  7.2377  0.8952  6.3449  0.8518  26.520  1.6878 24.818  1.7161 1.701242       2.407013  
1 1 1 20 5  18 o 12.305  2.2331 1.7521  0.5524  1.7430  0.7863  1.7610  0.7762  12.264  3.1797 12.345  3.1364 -0.8090687E-01 4.466234  
1 1 1 20 5  19 o 8.4715  2.1555 0.7372  0.4890  1.0390  0.6393  0.3114  0.7593  9.5229  3.0066 7.4202  3.0895 2.102720       4.311001  
1 1 1 20 5  20 o 6.7080  1.9837 0.2283  0.4441  0.3761  0.5546  -0.0357 0.7412  6.8916  2.7242 6.5243  2.8842 0.3672285      3.967368  
1 1 1 20 5  21 o 10.093  2.1840 1.1761  0.4646  1.1112  0.5720  1.3020  0.7962  9.7821  2.7878 10.404  3.3626 -0.6219749     4.367952  
1 1 1 20 5  22 o 12.892  2.2135 1.9140  0.5377  1.6644  0.6514  2.4480  0.9527  11.858  2.7903 13.926  3.4370 -2.068666      4.426993  
1 1 1 20 5  23 o 10.623  2.2226 1.4779  0.5133  1.6871  0.6023  0.9230  0.9810  12.063  2.5725 9.1828  3.6252 2.879791       4.445188  
1 1 1 20 5  24 o 13.793  1.9678 2.1387  0.5054  1.7835  0.6208  2.8369  0.8702  12.294  2.6042 15.292  2.9508 -2.997510      3.935606  
1 1 1 20 5  25 o 9.3658  2.2430 1.0568  0.4786  0.8648  0.5859  1.4420  0.8300  8.4213  2.8856 10.310  3.4346 -1.888922      4.485922  
1 1 1 20 5  26 o 8.8670  2.2689 1.0025  0.5124  1.0412  0.6448  0.9362  0.8441  9.0373  3.0274 8.6967  3.3804 0.3406105      4.537818  
1 1 1 20 5  27 o 8.4285  2.2310 0.9374  0.5572  1.2719  0.6610  0.1168  1.0354  9.7253  3.0549 7.1316  3.2523 2.593697       4.462041  
1 1 1 20 5  28 o 8.8717  2.2696 1.1222  0.5250  1.2523  0.6724  0.9191  0.8401  9.4685  3.0914 8.2749  3.3238 1.193543       4.539197  
1 1 1 20 6  0  o 58.008  0.8886 33.731  1.0304  33.731  1.0304  33.731  1.0304  58.008  0.8886 58.008  0.8886 0.000000       0.000000  
1 1 1 20 6  1  o 6.9047  1.8751 0.1846  0.4036  0.6990  0.5732  -0.3214 0.5684  8.4574  2.8543 5.3521  2.4324 3.105347       3.750118  
1 1 1 20 6  2  o 46.796  0.7081 21.720  0.6517  23.464  1.0355  20.576  0.8386  48.318  1.0715 45.275  0.9261 3.042492       1.416239  
1 1 1 20 6  3  o 7.8155  2.0649 0.4096  0.4633  0.8369  0.6492  -0.0341 0.6615  9.1468  3.0375 6.4843  2.7979 2.662565       4.129712  
1 1 1 20 6  4  o 11.467  1.9228 1.3520  0.4354  0.9847  0.5665  1.8824  0.6806  9.6397  2.7831 13.294  2.6538 -3.654397      3.845559  
1 1 1 20 6  5  o 23.388  0.9389 5.5198  0.4388  5.7401  0.6165  5.2936  0.6246  23.867  1.2915 22.910  1.3633 0.9569187      1.877877  
1 1 1 20 6  6  o 23.651  0.9472 5.6383  0.4477  5.3505  0.6257  5.9403  0.6409  23.030  1.3584 24.272  1.3204 -1.241955      1.894333  
1 1 1 20 6  7  o 13.295  1.5838 1.8355  0.4119  1.7132  0.5727  1.9666  0.5928  12.726  2.3373 13.864  2.1378 -1.137733      3.167573  
1 1 1 20 6  8  o 8.3797  1.9034 0.6305  0.4077  1.1755  0.5710  0.0638  0.5823  10.439  2.7112 6.3201  2.6722 4.119114       3.806785  
1 1 1 20 6  9  o 30.403  0.8071 9.3154  0.4904  9.2902  0.6804  9.3427  0.7074  30.364  1.1204 30.441  1.1619 -0.7687950E-01 1.614118  
1 1 1 20 6  10 o 9.2885  1.8418 0.8657  0.4106  1.5545  0.5764  0.1560  0.5851  12.015  2.4832 6.5614  2.7208 5.454031       3.683624  
1 1 1 20 6  11 o 18.388  1.2803 3.3687  0.4643  2.8393  0.6011  4.1521  0.7311  16.648  1.8052 20.129  1.8161 -3.481335      2.560629  
1 1 1 20 6  12 o 17.437  1.3507 3.1590  0.4627  3.3224  0.6106  2.9387  0.7091  18.024  1.6939 16.850  2.1043 1.174002       2.701321  
1 1 1 20 6  13 o 20.078  1.2741 4.1432  0.5108  4.2310  0.7078  4.0477  0.7380  20.318  1.7419 19.839  1.8599 0.4789066      2.548254  
1 1 1 20 6  14 o 9.7441  2.1789 0.6689  0.4673  0.2245  0.5440  1.9195  0.9125  6.5320  2.6538 12.956  3.4565 -6.424142      4.357808  
1 1 1 20 6  15 o 21.326  1.1521 4.7899  0.4528  5.0262  0.5518  4.3030  0.7921  22.261  1.2394 20.390  1.9425 1.871122       2.304158  
1 1 1 20 6  16 o 12.480  1.8728 1.5987  0.4324  1.3411  0.5246  2.1441  0.7633  11.067  2.4361 13.893  2.8452 -2.825602      3.745592  
1 1 1 20 6  17 o 8.2325  2.0689 0.4917  0.4258  0.1545  0.5178  1.1965  0.7485  6.1596  2.5571 10.306  3.2531 -4.145957      4.137824  
1 1 1 20 6  18 o 6.3335  1.9019 0.0783  0.4344  0.3587  0.5374  -0.4504 0.7379  6.8467  2.6894 5.8203  2.6901 1.026389       3.803887  
1 1 1 20 6  19 o 6.4873  2.0400 -0.1152 0.5372  0.0966  0.7695  -0.3168 0.7504  6.9266  3.0035 6.0480  2.7615 0.8785796      4.080048  
1 1 1 20 6  20 o 17.399  1.6802 3.2888  0.5832  3.6171  0.8440  2.9887  0.8068  18.267  2.3101 16.531  2.4403 1.736309       3.360303  
1 1 1 20 6  21 o 11.992  2.1443 1.7050  0.5092  1.6353  0.6636  1.8046  0.7939  11.801  2.8416 12.183  3.2122 -0.3823977     4.288691  
1 1 1 20 6  22 o 23.233  1.2121 5.6503  0.5525  5.4327  0.7100  5.9842  0.8796  22.779  1.5584 23.686  1.8568 -0.9064140     2.424130  
1 1 1 20 6  23 o 7.1872  2.1876 0.1726  0.5290  -0.0102 0.6360  0.5830  0.9529  6.0574  2.6755 8.3171  3.4618 -2.259724      4.375206  
1 1 1 20 6  24 o 10.612  2.2226 1.3630  0.4992  1.0395  0.6325  1.8975  0.8130  9.1533  2.9983 12.071  3.2818 -2.917580      4.445282  
1 1 1 20 6  25 o 7.7184  2.2723 0.5418  0.5433  0.5540  0.6400  0.5103  1.0280  7.4063  2.9268 8.0304  3.4767 -0.6241632     4.544654  
1 1 1 20 6  26 o 19.385  1.7300 4.2513  0.5943  4.0809  0.6943  4.7189  1.1498  19.333  1.7955 19.437  2.9576 -0.1037788     3.459952  
1 1 1 20 6  27 o 6.5070  2.0371 0.1544  0.4935  0.0445  0.6008  0.3822  0.8650  5.7938  2.5745 7.2201  3.1576 -1.426298      4.074123  
1 1 1 20 6  28 o 7.0335  2.0780 0.5133  0.4878  0.5191  0.6681  0.5067  0.7140  7.0147  2.9079 7.0523  2.9693 -0.3759241E-01 4.156042  
1 1 1 20 7  0  o 5.9061  3.2572 0.5057  0.5501  0.5057  0.5501  0.5057  0.5501  5.9061  3.2572 5.9061  3.2572 0.000000       0.000000  
1 1 1 20 7  1  f 17.973  1.1590 3.2756  0.4148  2.9082  0.5832  3.6517  0.5900  16.940  1.7214 19.005  1.5523 -2.065790      2.317972  
1 1 1 20 7  2  o 9.4305  1.9372 0.9282  0.3963  1.2055  0.5658  0.6611  0.5554  10.604  2.6680 8.2572  2.8095 2.346617       3.874473  
1 1 1 20 7  3  o 13.792  1.4509 1.9407  0.3986  1.7197  0.5573  2.1720  0.5702  12.976  2.1475 14.609  1.9515 -1.633595      2.901755  
1 1 1 20 7  4  o 41.430  0.7826 17.272  0.6481  17.757  0.9125  16.778  0.9207  42.021  1.0857 40.838  1.1273 1.183514       1.565109  
1 1 1 20 7  5  o 6.2852  1.9296 -0.0623 0.4503  -0.0195 0.6277  -0.1077 0.6464  6.3417  2.7308 6.2287  2.7269 0.1129603      3.859124  
1 1 1 20 7  6  o 16.375  1.2546 2.7410  0.4084  2.9564  0.5637  2.5031  0.5925  17.074  1.6507 15.677  1.8898 1.397342       2.509157  
1 1 1 20 7  7  o 34.396  0.7241 11.913  0.4975  12.295  0.6947  11.511  0.7129  34.968  0.9934 33.823  1.0538 1.144798       1.448211  
1 1 1 20 7  8  o 6.3516  1.8660 0.1326  0.3897  0.1489  0.5326  0.1138  0.5717  6.3099  2.6049 6.3934  2.6726 -0.8349085E-01 3.732030  
1 1 1 20 7  9  o 24.385  0.9164 6.0194  0.4465  6.1748  0.6227  5.8551  0.6404  24.717  1.2598 24.054  1.3312 0.6631393      1.832785  
1 1 1 20 7  10 o 12.785  1.6978 1.7916  0.4160  2.2915  0.5743  1.2398  0.6034  14.934  1.9227 10.635  2.7988 4.299112       3.395598  
1 1 1 20 7  11 o 25.149  1.0285 6.3996  0.5160  6.0027  0.7001  6.8718  0.7635  24.303  1.4403 25.995  1.4686 -1.691748      2.057025  
1 1 1 20 7  12 o 14.667  1.6062 2.2420  0.4698  2.2512  0.6414  2.2314  0.6900  14.723  2.1781 14.611  2.3613 0.1122494      3.212420  
1 1 1 20 7  13 o 18.435  1.3062 3.6170  0.4428  3.8371  0.5408  3.1694  0.7712  19.428  1.3917 17.442  2.2108 1.986086       2.612387  
1 1 1 20 7  14 o 7.3822  1.9748 0.1986  0.3986  -0.1379 0.4764  0.9841  0.7279  5.1585  2.2922 9.6059  3.2164 -4.447386      3.949636  
1 1 1 20 7  15 o 10.963  1.9348 1.1391  0.4118  0.7315  0.4947  2.0592  0.7433  8.2983  2.6474 13.629  2.8223 -5.330271      3.869666  
1 1 1 20 7  16 o 18.930  1.2503 3.5888  0.4422  3.4028  0.5313  4.0081  0.7975  18.250  1.4556 19.610  2.0334 -1.360159      2.500692  
1 1 1 20 7  17 o 7.5366  2.0629 0.3945  0.4207  0.2248  0.5096  0.7575  0.7454  6.3206  2.5684 8.7525  3.2288 -2.431887      4.125728  
1 1 1 20 7  18 o 13.352  1.8967 1.9534  0.4708  1.7994  0.5815  2.2461  0.8018  12.759  2.3678 13.946  2.9637 -1.187684      3.793420  
1 1 1 20 7  19 o 21.996  1.1917 5.1151  0.4874  5.2345  0.5946  4.8706  0.8509  22.574  1.3169 21.417  1.9865 1.157005       2.383366  
1 1 1 20 7  20 o 22.918  1.1388 5.2047  0.4950  4.6906  0.5990  6.3119  0.8791  21.328  1.4041 24.508  1.7934 -3.180260      2.277676  
1 1 1 20 7  21 o 11.802  2.1816 1.6643  0.5742  2.6599  0.8336  0.7650  0.7922  15.053  2.8718 8.5511  3.2850 6.501747       4.363297  
1 1 1 20 7  22 o 14.307  2.1349 2.4631  0.5912  2.4598  0.8552  2.4662  0.8181  14.238  3.0899 14.377  2.9467 -0.1392717     4.269753  
1 1 1 20 7  23 o 15.713  2.4700 2.8713  0.6485  2.6531  0.7285  3.7043  1.4236  15.416  2.3628 16.009  4.3383 -0.5935278     4.939984  
1 1 1 20 7  24 o 8.0603  2.4719 0.2228  0.5621  -0.0504 0.6158  1.5864  1.3755  5.7655  2.5826 10.355  4.2156 -4.589449      4.943835  
1 1 1 20 7  25 o 18.660  1.6873 3.8183  0.5447  3.6544  0.6270  4.3229  1.1002  18.456  1.6985 18.865  2.9160 -0.4087944     3.374599  
1 1 1 20 7  26 o 5.8858  1.8247 -0.1321 0.4797  0.5103  0.5830  -1.4783 0.8440  7.0218  2.7876 4.7497  2.3553 2.272170       3.649424  
1 1 1 20 7  27 o 11.116  2.0402 1.7869  0.5016  2.1733  0.6107  0.9860  0.8793  13.675  2.2330 8.5573  3.4151 5.117808       4.080356  
1 1 1 20 8  0  o 8.5062  3.4181 1.0241  0.5632  1.0241  0.5632  1.0241  0.5632  8.5062  3.4181 8.5062  3.4181 0.000000       0.000000  
1 1 1 20 8  1  o 32.144  0.7354 10.388  0.4727  10.454  0.6644  10.320  0.6728  32.250  1.0301 32.039  1.0499 0.2112045      1.470845  
1 1 1 20 8  2  o 22.376  0.9327 5.0494  0.4174  5.0159  0.5871  5.0837  0.5934  22.301  1.3164 22.451  1.3216 -0.1495495     1.865339  
1 1 1 20 8  3  o 32.485  0.7304 10.610  0.4743  10.639  0.6600  10.579  0.6820  32.534  1.0144 32.436  1.0513 0.9756088E-01  1.460894  
1 1 1 20 8  4  o 23.860  0.8913 5.7350  0.4248  5.3405  0.5919  6.1540  0.6100  23.011  1.2862 24.709  1.2344 -1.698908      1.782696  
1 1 1 20 8  5  o 24.486  0.9350 6.1038  0.4526  5.6568  0.6788  6.4617  0.6073  23.651  1.4349 25.321  1.1993 -1.669258      1.870088  
1 1 1 20 8  6  o 16.368  1.3745 2.7316  0.4491  2.5129  0.6200  2.9731  0.6515  15.674  1.9777 17.062  1.9092 -1.387677      2.748909  
1 1 1 20 8  7  o 32.567  0.7260 10.683  0.4718  10.773  0.6475  10.582  0.6890  32.721  0.9894 32.414  1.0628 0.3065033      1.452071  
1 1 1 20 8  8  f 23.405  0.9064 5.5744  0.4216  6.0602  0.5830  5.0423  0.6102  24.498  1.1900 22.312  1.3674 2.186312       1.812717  
1 1 1 20 8  9  o 36.410  0.7341 13.331  0.5287  13.150  0.6960  13.579  0.8131  36.139  0.9629 36.681  1.1083 -0.5427818     1.468207  
1 1 1 20 8  10 o 25.341  0.9606 6.4833  0.4844  6.2204  0.6479  6.8165  0.7293  24.775  1.3076 25.908  1.4075 -1.132765      1.921167  
1 1 1 20 8  11 o 21.363  1.3568 5.1812  0.4553  5.5597  0.5180  3.8947  0.9550  23.464  1.1038 19.262  2.4789 4.201775       2.713574  
1 1 1 20 8  12 o 19.645  1.1389 3.7947  0.4051  3.6044  0.4751  4.3018  0.7755  18.859  1.2596 20.432  1.8978 -1.572861      2.277824  
1 1 1 20 8  13 o 15.081  1.5637 2.4874  0.4021  2.5957  0.4754  2.2153  0.7535  15.953  1.4899 14.210  2.7497 1.743278       3.127394  
1 1 1 20 8  14 o 8.5405  1.9752 0.8233  0.4079  1.0665  0.4588  -0.0936 0.8909  9.8854  2.3518 7.1957  3.1739 2.689704       3.950306  
1 1 1 20 8  15 f 5.8820  1.7806 -0.0143 0.3925  0.2949  0.4707  -0.7199 0.7112  6.4313  2.5193 5.3327  2.5169 1.098590       3.561115  
1 1 1 20 8  16 o 14.261  1.6223 2.0957  0.4209  1.9547  0.5049  2.4168  0.7620  13.728  1.8390 14.794  2.6732 -1.065329      3.244690  
1 1 1 20 8  17 o 27.709  0.9556 7.7931  0.4941  7.6740  0.5978  8.0502  0.8779  27.491  1.0872 27.927  1.5718 -0.4361420     1.911183  
1 1 1 20 8  18 o 22.878  1.1325 5.5004  0.4824  5.6222  0.5889  5.2516  0.8413  23.432  1.2565 22.323  1.8844 1.109249       2.264923  
1 1 1 20 8  19 o 15.112  1.7602 2.6732  0.4630  2.9099  0.5613  2.1689  0.8192  16.691  1.6813 13.532  3.0929 3.159289       3.520336  
1 1 1 20 8  20 o 16.067  1.5750 2.6013  0.4878  2.0530  0.6014  3.6558  0.8340  13.790  2.1806 18.344  2.2733 -4.553664      3.150090  
1 1 1 20 8  21 o 7.5143  2.2065 0.3950  0.4988  0.3399  0.5856  0.5404  0.9522  6.7846  2.7545 8.2439  3.4479 -1.459298      4.413064  
1 1 1 20 8  22 o 6.5274  2.0631 -0.1076 0.5704  0.2928  0.7050  -0.8669 0.9708  7.0278  2.9543 6.0270  2.8805 1.000769       4.126133  
1 1 1 20 8  23 o 6.0296  2.0491 -1.0184 0.7274  -0.5820 1.0580  -1.4098 1.0018  6.5474  3.0842 5.5119  2.6988 1.035513       4.098206  
1 1 1 20 8  24 o 14.104  2.3818 2.6374  0.6516  2.6602  0.8313  2.6011  1.0493  14.635  2.9435 13.572  3.7454 1.062870       4.763649  
1 1 1 20 8  25 o 7.9479  2.0610 0.7335  0.4797  1.1077  0.5869  -0.0195 0.8325  9.3576  2.8665 6.5382  2.9621 2.819487       4.122040  
1 1 1 20 8  26 o 6.6190  2.0210 0.2885  0.4798  0.4025  0.5852  0.0547  0.8381  6.6765  2.7391 6.5615  2.9724 0.1149712      4.042026  
1 1 1 20 8  27 o 5.8568  1.9020 -0.0626 0.4810  -0.0390 0.5828  -0.1129 0.8515  5.4881  2.4829 6.2254  2.8821 -0.7372432     3.804046  
1 1 1 20 9  0  o 21.829  1.3419 4.8419  0.5813  4.8419  0.5813  4.8419  0.5813  21.829  1.3419 21.829  1.3419 0.000000       0.000000  
1 1 1 20 9  1  o 48.230  0.6126 23.351  0.5908  23.827  0.8423  22.890  0.8290  48.714  0.8645 47.745  0.8681 0.9689484      1.225184  
1 1 1 20 9  2  o 13.793  1.3809 1.9438  0.3807  2.0048  0.5359  1.8816  0.5409  14.018  1.9116 13.568  1.9932 0.4495554      2.761753  
1 1 1 20 9  3  o 26.224  0.8046 6.9117  0.4212  6.3673  0.5818  7.5114  0.6107  25.138  1.1573 27.310  1.1180 -2.172018      1.609147  
1 1 1 20 9  4  o 5.5176  1.7110 -0.1053 0.3630  -0.1824 0.5023  -0.0210 0.5252  5.2484  2.3422 5.7868  2.4949 -0.5384130     3.421995  
1 1 1 20 9  5  o 14.475  1.2770 2.1420  0.3688  2.2014  0.5088  2.0762  0.5354  14.699  1.7306 14.252  1.8783 0.4474506      2.553977  
1 1 1 20 9  6  o 10.112  1.8766 1.1024  0.4077  1.6044  0.5752  0.5954  0.5781  12.231  2.4379 7.9927  2.8537 4.238228       3.753224  
1 1 1 20 9  7  o 14.763  1.6416 2.3516  0.4572  2.6167  0.6019  1.9900  0.7029  15.974  1.8842 13.553  2.6887 2.420966       3.283157  
1 1 1 20 9  8  o 7.2696  1.9639 0.4187  0.3957  0.4577  0.5242  0.3671  0.6032  7.2892  2.7040 7.2500  2.8488 0.3922987E-01  3.927761  
1 1 1 20 9  9  o 10.196  1.7668 1.0861  0.3368  1.0099  0.4041  1.2593  0.6092  9.6952  2.1413 10.696  2.8108 -1.001203      3.533565  
1 1 1 20 9  10 o 9.7064  1.8141 1.1207  0.3668  1.3476  0.4266  0.4776  0.7182  11.448  1.8631 7.9645  3.1134 3.483802       3.628248  
1 1 1 20 9  11 o 17.690  1.4570 3.8907  0.3775  4.4242  0.4354  2.2762  0.7575  20.938  1.0398 14.442  2.7222 6.495668       2.913984  
1 1 1 20 9  12 o 15.636  1.5721 2.8573  0.3772  3.0893  0.4321  2.1151  0.7728  17.457  1.2376 13.815  2.8903 3.642055       3.144141  
1 1 1 20 9  13 o 13.580  1.5761 1.6218  0.3786  1.2402  0.4342  2.8318  0.7733  10.754  2.0935 16.407  2.3566 -5.653077      3.152156  
1 1 1 20 9  14 o 27.209  0.9364 7.9109  0.4428  8.3639  0.5210  6.7332  0.8401  28.805  0.9044 25.613  1.6400 3.192333       1.872868  
1 1 1 20 9  15 o 28.469  0.9076 8.2513  0.4626  8.2572  0.5448  8.2361  0.8759  28.598  0.9525 28.340  1.5453 0.2571125      1.815272  
1 1 1 20 9  16 o 18.519  1.2200 3.2681  0.4169  2.8624  0.4900  4.3309  0.7930  16.698  1.4673 20.340  1.9495 -3.641289      2.439960  
1 1 1 20 9  17 o 9.4339  2.0971 0.9841  0.4153  0.9360  0.4945  1.0992  0.7650  9.0938  2.5922 9.7740  3.2973 -0.6802206     4.194219  
1 1 1 20 9  18 o 23.923  1.1243 5.9855  0.4999  6.0505  0.6074  5.8489  0.8803  24.301  1.2497 23.545  1.8695 0.7554455      2.248700  
1 1 1 20 9  19 o 13.003  2.1164 1.9827  0.4919  2.0090  0.5690  1.9050  0.9790  13.712  2.0749 12.294  3.6893 1.417450       4.232757  
1 1 1 20 9  20 o 9.5537  2.8393 1.0798  0.5817  1.0798  0.5817  ?       ?       9.5537  2.8393 ?       ?      ?              ?         
1 1 1 20 9  21 o 8.7452  2.2737 0.5969  0.4679  0.2979  0.5346  1.5759  0.9674  6.4851  2.6322 11.005  3.7081 -4.520283      4.547318  
1 1 1 20 9  22 o 8.7937  2.1756 0.8219  0.4514  0.6048  0.5500  1.2703  0.7904  7.5494  2.7746 10.038  3.3517 -2.488691      4.351147  
1 1 1 20 9  23 o 27.800  1.0532 7.8712  0.5487  7.3627  0.6601  9.0078  0.9869  26.625  1.2396 28.975  1.7030 -2.350302      2.106328  
1 1 1 20 9  24 o 8.7264  2.4928 0.6617  0.7319  1.6268  1.0650  -0.2019 1.0074  10.634  3.8658 6.8189  3.1484 3.815024       4.985650  
1 1 1 20 9  25 o 6.3537  1.9899 0.0567  0.5242  0.4095  0.6786  -0.4651 0.8254  6.9466  2.9083 5.7607  2.7167 1.185913       3.979779  
1 1 1 20 9  26 o 7.5118  2.0860 0.6505  0.4804  0.8848  0.5810  0.1438  0.8545  8.2937  2.8706 6.7298  3.0274 1.563884       4.171995  
1 1 1 20 9  27 o 6.1906  1.9393 0.1798  0.4767  0.3680  0.5729  -0.2441 0.8598  6.3977  2.6749 5.9835  2.8085 0.4141903      3.878511  
1 1 1 20 10 0  o 4.3080  2.7408 0.0954  0.5029  0.0954  0.5029  0.0954  0.5029  4.3080  2.7408 4.3080  2.7408 0.000000       0.000000  
1 1 1 20 10 1  o 21.306  0.8999 4.5863  0.3835  4.6108  0.5427  4.5618  0.5419  21.363  1.2702 21.249  1.2751 0.1147728      1.799816  
1 1 1 20 10 2  f 7.1359  1.8681 0.4307  0.3540  0.4594  0.4994  0.4018  0.5019  7.2428  2.6457 7.0290  2.6381 0.2137709      3.736171  
1 1 1 20 10 3  o 22.080  0.9036 4.9073  0.3970  4.7280  0.5316  5.1336  0.5971  21.635  1.2285 22.526  1.3254 -0.8905582     1.807188  
1 1 1 20 10 4  o 16.526  1.1946 2.7725  0.3878  2.7188  0.5014  2.8523  0.6119  16.356  1.5328 16.696  1.8326 -0.3393936     2.389156  
1 1 1 20 10 5  o 7.3725  1.8929 0.4788  0.3680  0.6463  0.5010  0.2823  0.5424  7.9967  2.6683 6.7483  2.6856 1.248369       3.785829  
1 1 1 20 10 6  o 10.784  1.6421 1.4180  0.4541  -0.5007 0.7551  2.5048  0.5683  5.9365  2.7352 15.632  1.8177 -9.695656      3.284137  
1 1 1 20 10 7  o 18.439  1.1228 3.4790  0.4125  3.7592  0.5771  3.1864  0.5898  19.220  1.5013 17.659  1.6700 1.561129       2.245613  
1 1 1 20 10 8  o 43.018  0.9152 18.501  0.7153  18.157  0.8463  19.363  1.3382  42.442  0.9971 43.594  1.5349 -1.152027      1.830305  
1 1 1 20 10 9  o 6.5167  1.8749 0.2039  0.3107  0.1654  0.3442  0.3732  0.7214  5.3587  2.1373 7.6747  3.0811 -2.315999      3.749869  
1 1 1 20 10 10 o 19.057  1.1599 3.7978  0.3415  3.8488  0.3795  3.5810  0.7826  19.539  0.9711 18.574  2.1068 0.9657154      2.319818  
1 1 1 20 10 11 o 16.121  1.2795 2.4131  0.3335  2.2473  0.3692  3.1473  0.7769  14.888  1.2400 17.353  2.2386 -2.465170      2.559071  
1 1 1 20 10 12 o 23.647  0.9842 5.6867  0.3726  5.6824  0.4170  5.7036  0.8295  23.752  0.8778 23.542  1.7617 0.2100239      1.968308  
1 1 1 20 10 13 o 17.265  1.2972 3.0868  0.3635  3.0933  0.4095  3.0625  0.7897  17.471  1.1720 17.059  2.3146 0.4122143      2.594371  
1 1 1 20 10 14 o 20.519  1.1806 4.7105  0.4007  5.0852  0.4650  3.6293  0.7898  22.424  1.0368 18.615  2.1214 3.809277       2.361161  
1 1 1 20 10 15 o 7.5940  2.0553 0.4665  0.4029  0.3969  0.4766  0.6411  0.7546  6.7946  2.5659 8.3934  3.2114 -1.598720      4.110620  
1 1 1 20 10 16 o 25.775  1.1803 7.4432  0.4824  7.8696  0.5480  5.9756  1.0166  27.863  0.9833 23.686  2.1460 4.176796       2.360585  
1 1 1 20 10 17 o 23.019  1.2418 5.2599  0.4768  5.0297  0.5373  6.1138  1.0348  22.174  1.2115 23.865  2.1681 -1.690626      2.483675  
1 1 1 20 10 18 o 23.385  1.2595 5.6420  0.4989  5.5542  0.5695  5.9317  1.0342  23.295  1.2224 23.475  2.2026 -0.1804218     2.519090  
1 1 1 20 10 19 o 6.7298  2.0776 0.0467  0.4438  -0.0661 0.5029  0.4434  0.9434  5.3591  2.3715 8.1005  3.4120 -2.741451      4.155225  
1 1 1 20 10 20 o 14.618  1.7254 2.3420  0.4506  2.2425  0.5373  2.5778  0.8274  14.502  1.8525 14.734  2.9114 -0.2321520     3.450845  
1 1 1 20 10 21 o 13.042  1.8800 1.9112  0.4469  1.8218  0.5341  2.1197  0.8160  12.965  2.0598 13.120  3.1457 -0.1542053     3.760071  
1 1 1 20 10 22 o 17.660  1.4674 3.3923  0.4740  3.3349  0.5664  3.5263  0.8658  17.743  1.5961 17.578  2.4627 0.1651516      2.934711  
1 1 1 20 10 23 o 13.221  1.9603 2.2678  0.4713  2.5070  0.5665  1.7300  0.8494  15.174  1.8667 11.268  3.4478 3.906345       3.920641  
1 1 1 20 10 24 f 7.9012  2.2776 0.6522  0.5306  0.6828  0.6165  0.5650  1.0419  7.7326  2.9190 8.0698  3.4971 -0.3372612     4.555207  
1 1 1 20 10 25 o 8.1574  2.3392 0.7836  0.5567  0.7623  0.6517  0.8410  1.0707  7.8948  2.9949 8.4201  3.5942 -0.5253129     4.678401  
1 1 1 20 10 26 o 5.6661  1.9005 -0.4919 0.5853  -0.1704 0.8275  -0.8138 0.8280  6.0807  2.8251 5.2516  2.5429 0.8290429      3.800932  
1 1 1 20 11 0  o 5.3708  3.1376 0.3802  0.5508  0.3802  0.5508  0.3802  0.5508  5.3708  3.1376 5.3708  3.1376 0.000000       0.000000  
1 1 1 20 11 1  o 23.791  0.8761 5.7239  0.4160  5.7300  0.6083  5.7185  0.5700  23.794  1.2783 23.787  1.1982 0.6618500E-02  1.752107  
1 1 1 20 11 2  o 19.372  2.0650 0.0000  0.0000  ?       ?       3.8726  0.8001  ?       ?      19.372  2.0650 ?              ?         
1 1 1 20 11 3  o 17.270  1.0968 3.0434  0.3778  2.8048  0.5362  3.2787  0.5325  16.583  1.6166 17.958  1.4826 -1.374180      2.193512  
1 1 1 20 11 4  o 25.683  0.7515 6.6626  0.3849  6.7780  0.5274  6.5310  0.5630  25.931  1.0169 25.435  1.1066 0.4953747      1.502917  
1 1 1 20 11 5  o 7.8673  1.7450 0.6478  0.3044  0.6521  0.4099  0.6424  0.4545  7.8578  2.3932 7.8768  2.5401 -0.1896954E-01 3.489928  
1 1 1 20 11 6  o 30.445  1.0324 9.1647  0.6183  8.0303  0.7917  10.939  0.9901  28.115  1.4080 32.776  1.5103 -4.660440      2.064839  
1 1 1 20 11 7  o 11.261  2.1311 1.4118  0.4900  1.4835  0.6814  1.3350  0.7053  11.561  2.9393 10.961  3.0866 0.6008358      4.262225  
1 1 1 20 11 8  o 8.9017  2.5224 0.4605  0.7377  -0.5731 1.2351  1.0338  0.9199  7.7285  3.5346 10.075  3.5995 -2.346459      5.044759  
1 1 1 20 11 9  o 8.3895  2.3659 0.4173  0.6065  0.0730  0.8090  0.8590  0.9164  7.2367  3.1078 9.5423  3.5681 -2.305633      4.731743  
1 1 1 20 11 10 o 25.953  1.2293 6.8359  0.6333  7.6379  0.9709  6.2419  0.8356  27.244  1.7819 24.662  1.6941 2.581816       2.458634  
1 1 1 20 11 11 o 14.237  2.2230 2.2870  0.6173  2.0351  0.8653  2.5481  0.8808  13.363  3.2615 15.111  3.0213 -1.747212      4.445902  
1 1 1 20 11 12 o 18.797  1.7247 3.7339  0.6476  3.6061  0.8903  3.8775  0.9439  18.468  2.4103 19.125  2.4676 -0.6574955     3.449422  
1 1 1 20 11 13 o 12.166  1.8372 1.4175  0.2620  1.3757  0.2736  1.8794  0.9098  11.644  1.1746 12.687  3.4816 -1.042859      3.674410  
1 1 1 20 11 14 o 6.3444  1.9034 0.2013  0.2992  0.2299  0.3176  -0.0244 0.8924  5.4536  2.0843 7.2353  3.1854 -1.781742      3.806720  
1 1 1 20 11 15 o 8.2832  2.0615 0.6701  0.3384  0.6637  0.3656  0.7083  0.8950  7.7699  2.2333 8.7966  3.4659 -1.026644      4.123088  
1 1 1 20 11 16 o 5.6343  1.7835 -0.0112 0.3517  0.1311  0.3832  -0.7728 0.8865  5.3454  2.2082 5.9232  2.8013 -0.5778027     3.567003  
1 1 1 20 11 17 o 7.8355  1.9711 0.6502  0.3655  0.7216  0.4170  0.4134  0.7590  8.0461  2.4066 7.6248  3.1224 0.4212523      3.942224  
1 1 1 20 11 18 o 16.808  1.3709 2.8265  0.4029  2.6478  0.4624  3.3899  0.8211  15.992  1.4458 17.623  2.3296 -1.630398      2.741754  
1 1 1 20 11 19 o 17.366  1.3855 3.2259  0.4207  3.2144  0.4900  3.2581  0.8209  17.604  1.3917 17.128  2.3962 0.4753399      2.771038  
1 1 1 20 11 20 o 10.629  2.0318 1.3933  0.4213  1.4699  0.4930  1.1857  0.8115  11.434  2.2355 9.8242  3.3933 1.609381       4.063509  
1 1 1 20 11 21 o 5.7564  1.8470 -0.3112 0.4182  -0.5718 0.4960  0.3291  0.7776  4.2645  2.0431 7.2483  3.0775 -2.983779      3.693971  
1 1 1 20 11 22 o 14.500  1.8136 2.5445  0.4521  2.6430  0.5357  2.3006  0.8429  15.682  1.7080 13.317  3.1998 2.364411       3.627131  
1 1 1 20 11 23 o 5.9270  1.8705 0.0057  0.4405  0.1831  0.5229  -0.4279 0.8174  5.9722  2.5291 5.8819  2.7567 0.9038353E-01  3.741098  
1 1 1 20 11 24 o 8.5436  2.2396 0.9063  0.4824  0.8205  0.5791  1.1008  0.8717  8.1037  2.8600 8.9834  3.4474 -0.8796844     4.479298  
1 1 1 20 11 25 o 7.2449  2.0723 0.5613  0.4832  0.7951  0.5462  -0.2809 1.0368  7.9464  2.7801 6.5435  3.0738 1.402863       4.144563  
1 1 1 20 11 26 o 7.9707  2.0813 0.8128  0.5175  1.3494  0.6503  -0.1139 0.8546  9.7878  3.0212 6.1535  2.8635 3.634239       4.162645  
1 1 1 20 12 0  o 4.7396  2.8191 0.2735  0.4579  0.2735  0.4579  0.2735  0.4579  4.7396  2.8191 4.7396  2.8191 0.000000       0.000000  
1 1 1 20 12 1  o 7.7367  1.8256 0.6041  0.3317  0.6647  0.4754  0.5466  0.4630  8.0125  2.5992 7.4608  2.5643 0.5516477      3.651247  
1 1 1 20 12 2  o 18.434  0.9675 3.2688  0.3463  2.7191  0.4313  4.2669  0.5811  16.376  1.3167 20.492  1.4179 -4.115858      1.935016  
1 1 1 20 12 3  o 22.204  1.0032 5.0252  0.3945  4.9759  0.7584  5.0435  0.4619  22.045  1.7202 22.362  1.0327 -0.3166981     2.006376  
1 1 1 20 12 4  o 7.9245  2.1678 0.3852  0.5097  -0.0103 0.6887  0.8641  0.7578  6.5685  2.8447 9.2805  3.2719 -2.711946      4.335639  
1 1 1 20 12 5  o 20.971  1.4173 4.5958  0.5801  5.7823  0.8269  3.4462  0.8139  23.750  1.7408 18.191  2.2371 5.559273       2.834607  
1 1 1 20 12 6  o 12.452  2.1797 1.7158  0.5488  1.2492  0.7500  2.2538  0.8052  10.618  3.2377 14.286  2.9192 -3.667228      4.359391  
1 1 1 20 12 7  o 8.5438  2.0757 0.3314  0.5484  1.5167  0.7772  -0.8442 0.7740  11.600  3.2317 5.4879  2.6059 6.111933       4.151417  
1 1 1 20 12 8  o 17.789  1.7833 3.4405  0.5948  4.4727  0.8458  2.4304  0.8367  20.762  2.0368 14.816  2.9278 5.946296       3.566638  
1 1 1 20 12 9  o 14.566  2.8882 2.4985  0.9613  1.1665  1.3561  3.8443  1.3631  11.015  4.2839 18.117  3.8748 -7.101018      5.776311  
1 1 1 20 12 10 o 15.071  2.1016 2.5271  0.6187  2.8522  0.8550  2.1698  0.8963  16.360  2.6131 13.782  3.2921 2.577869       4.203130  
1 1 1 20 12 11 o 12.280  2.2850 1.7019  0.5625  1.5686  0.7334  1.8922  0.8765  11.757  3.0815 12.803  3.3749 -1.046233      4.570044  
1 1 1 20 12 12 o 6.7173  2.0946 -0.1597 0.5443  -0.4175 0.7029  0.2262  0.8602  5.7538  2.6461 7.6807  3.2477 -1.926908      4.189204  
1 1 1 20 12 13 o 9.0676  2.2827 0.8664  0.5226  0.8678  0.7285  0.8651  0.7501  9.0550  3.2065 9.0803  3.2499 -0.2530098E-01 4.565454  
1 1 1 20 12 14 o 8.6534  2.2194 0.7317  0.5190  0.3119  0.7357  1.1474  0.7322  7.3510  3.0497 9.9558  3.2253 -2.604863      4.438817  
1 1 1 20 12 15 o 11.170  2.2416 1.4915  0.5337  1.8157  0.7545  1.1668  0.7552  12.381  3.0605 9.9589  3.2761 2.422424       4.483244  
1 1 1 20 12 16 o 6.4369  2.0174 -0.0828 0.5213  0.1183  0.7380  -0.2832 0.7366  6.8410  2.9535 6.0327  2.7490 0.8082981      4.034897  
1 1 1 20 12 17 o 12.068  1.7318 1.6457  0.3113  1.6575  0.3415  1.5875  0.7578  12.685  1.3460 11.451  3.1913 1.234076       3.463569  
1 1 1 20 12 18 o 5.5960  1.6655 0.0800  0.3398  0.3705  0.3815  -1.0338 0.7471  6.2448  2.3088 4.9473  2.4011 1.297530       3.331022  
1 1 1 20 12 19 o 6.8045  1.8666 0.4254  0.3603  0.5895  0.4067  -0.1722 0.7761  7.3126  2.4043 6.2964  2.8559 1.016248       3.733241  
1 1 1 20 12 20 o 7.7253  2.0521 0.5439  0.3794  0.4301  0.4353  0.9035  0.7738  6.6194  2.4624 8.8311  3.2834 -2.211700      4.104179  
1 1 1 20 12 21 o 10.353  1.9878 1.4004  0.4046  1.5071  0.4663  1.0750  0.8142  11.528  2.1000 9.1781  3.3758 2.349957       3.975654  
1 1 1 20 12 22 o 6.3050  1.9405 0.1608  0.4133  0.1645  0.4800  0.1503  0.8127  5.7548  2.4293 6.8552  3.0266 -1.100424      3.880970  
1 1 1 20 12 23 o 6.6901  2.0132 0.2709  0.4237  0.1678  0.4947  0.5547  0.8209  5.7619  2.4508 7.6182  3.1946 -1.856299      4.026424  
1 1 1 20 12 24 o 7.3598  1.7972 0.4281  0.4644  1.2770  0.5607  -1.4255 0.8286  9.9982  2.7287 4.7214  2.3394 5.276822       3.594303  
1 1 1 20 12 25 o 6.1421  1.9590 0.0799  0.5010  0.3508  0.5637  -0.9383 1.0928  6.3752  2.6587 5.9090  2.8779 0.4662580      3.918064  
1 1 1 20 13 0  o 4.0130  2.4527 0.1625  0.3660  0.1625  0.3660  0.1625  0.3660  4.0130  2.4527 4.0130  2.4527 0.000000       0.000000  
1 1 1 20 13 1  o 23.075  0.6021 5.3353  0.2757  5.1880  0.3656  5.5295  0.4199  22.715  0.8048 23.435  0.8958 -0.7205029     1.204241  
1 1 1 20 13 2  o 27.718  0.8715 7.7779  0.4824  7.2306  0.6737  8.3541  0.6912  26.709  1.2611 28.727  1.2030 -2.017387      1.742903  
1 1 1 20 13 3  o 7.9605  1.8184 0.3540  0.4207  -0.5114 0.5786  1.3243  0.6127  4.9812  2.3319 10.940  2.7908 -5.958492      3.636816  
1 1 1 20 13 4  o 22.026  1.0977 4.9590  0.4830  5.1868  0.6798  4.7269  0.6864  22.550  1.5073 21.502  1.5961 1.048363       2.195329  
1 1 1 20 13 5  o 9.2513  2.1268 0.9154  0.4500  0.9228  0.6161  0.9070  0.6589  9.2578  2.9544 9.2448  3.0603 0.1304054E-01  4.253676  
1 1 1 20 13 6  o 6.2953  1.9265 -0.0497 0.4506  -0.2745 0.6157  0.2095  0.6612  5.6190  2.5465 6.9716  2.8916 -1.352623      3.853049  
1 1 1 20 13 7  o 12.341  1.9728 1.6869  0.4785  1.3440  0.6638  2.0578  0.6904  10.957  2.9594 13.724  2.6094 -2.766586      3.945517  
1 1 1 20 13 8  o 12.532  1.9962 1.7447  0.4887  1.6279  0.6758  1.8727  0.7076  12.080  2.8414 12.984  2.8044 -0.9043589     3.992307  
1 1 1 20 13 9  o 9.7414  2.3462 1.0248  0.5776  0.4246  0.9502  1.3766  0.7274  8.4555  3.4832 11.027  3.1441 -2.571774      4.692325  
1 1 1 20 13 10 o 7.2824  2.2784 -0.1645 0.6646  0.2090  0.9617  -0.5059 0.9195  7.9933  3.4090 6.5716  3.0239 1.421637       4.556895  
1 1 1 20 13 11 o 17.840  1.4994 3.3478  0.5346  3.4049  0.7469  3.2878  0.7656  18.015  2.0728 17.664  2.1671 0.3509502      2.998861  
1 1 1 20 13 12 o 9.1143  2.1160 0.7567  0.5132  -0.0059 0.7097  1.5924  0.7430  6.5396  2.8601 11.689  3.1191 -5.149468      4.231909  
1 1 1 20 13 13 o 8.1778  2.1633 0.5459  0.5162  1.1097  0.7329  -0.0094 0.7273  9.7982  3.2275 6.5575  2.8814 3.240713       4.326568  
1 1 1 20 13 14 f 13.885  2.0155 2.2303  0.5411  2.2831  0.7567  2.1751  0.7740  14.105  2.7815 13.666  2.9176 0.4393444      4.031011  
1 1 1 20 13 15 o 8.4519  2.2514 0.7110  0.5241  0.9083  0.7437  0.5165  0.7387  9.0560  3.2364 7.8479  3.1307 1.208058       4.502851  
1 1 1 20 13 16 o 8.4020  2.2553 0.7011  0.5340  0.4370  0.7732  0.9419  0.7384  7.6881  3.1504 9.1159  3.2283 -1.427854      4.510694  
1 1 1 20 13 17 o 5.5166  1.8386 -0.6232 0.5295  -0.3371 0.7636  -0.8882 0.7350  5.9704  2.7507 5.0628  2.4404 0.9076161      3.677197  
1 1 1 20 13 18 o 6.1936  1.9892 -0.2290 0.5397  0.0423  0.7752  -0.4842 0.7518  6.7059  2.9589 5.6812  2.6593 1.024689       3.978344  
1 1 1 20 13 19 o 7.3277  1.9439 0.2509  0.2993  0.0843  0.3242  1.2146  0.7797  4.7917  2.0083 9.8637  3.3289 -5.072013      3.887783  
1 1 1 20 13 20 o 5.5951  1.7617 0.0426  0.3392  0.1037  0.3776  -0.2126 0.7723  5.1084  2.1555 6.0819  2.7871 -0.9734917     3.523395  
1 1 1 20 13 21 o 5.9409  1.8384 0.1238  0.3746  0.2091  0.4235  -0.1826 0.8028  5.6663  2.3284 6.2154  2.8455 -0.5491223     3.676700  
1 1 1 20 13 22 o 7.7577  2.0053 0.7166  0.3971  0.8173  0.4574  0.4082  0.8003  8.2246  2.5328 7.2908  3.1096 0.9338574      4.010562  
1 1 1 20 13 23 o 10.592  1.9680 1.5286  0.4168  1.6617  0.4796  1.1175  0.8429  12.183  1.9681 9.0016  3.4086 3.181743       3.935979  
1 1 1 20 13 24 o 10.516  2.1666 1.3283  0.4382  1.0742  0.5084  2.0623  0.8642  9.1610  2.6339 11.870  3.4409 -2.709352      4.333277  
1 1 1 20 14 0  o 19.129  1.2741 3.7345  0.4831  3.7345  0.4831  3.7345  0.4831  19.129  1.2741 19.129  1.2741 0.000000       0.000000  
1 1 1 20 14 1  o 20.996  1.4000 4.4970  0.4949  4.4370  0.5635  4.6996  1.0356  20.890  1.3486 21.102  2.4538 -0.2119637     2.799936  
1 1 1 20 14 2  o 27.693  0.8051 7.7341  0.4451  8.2605  0.6531  7.2775  0.6083  28.569  1.1431 26.818  1.1341 1.751196       1.610236  
1 1 1 20 14 3  o 6.2980  1.8549 0.1449  0.3872  0.1204  0.5565  0.1679  0.5391  6.2678  2.6294 6.3282  2.6171 -0.6035805E-01 3.709785  
1 1 1 20 14 4  o 13.452  1.6232 1.9339  0.4223  1.5974  0.5917  2.2835  0.6030  12.079  2.5305 14.825  2.0338 -2.745932      3.246448  
1 1 1 20 14 5  o 7.8469  2.0598 0.5567  0.4306  0.5827  0.6080  0.5305  0.6099  7.9350  2.9172 7.7589  2.9089 0.1760516      4.119694  
1 1 1 20 14 6  o 6.0205  1.8715 -0.1002 0.4395  0.0674  0.6054  -0.2869 0.6390  6.3393  2.7042 5.7017  2.5880 0.6375403      3.743056  
1 1 1 20 14 7  o 7.5297  2.0574 0.3926  0.4598  0.0424  0.6487  0.7464  0.6518  6.4631  2.7794 8.5964  3.0342 -2.133354      4.114737  
1 1 1 20 14 8  o 15.293  1.7232 2.5632  0.4908  1.6130  0.6799  3.5972  0.7092  11.972  2.8720 18.615  1.9050 -6.642521      3.446427  
1 1 1 20 14 9  o 7.4191  2.0678 0.3252  0.4741  -0.0679 0.6594  0.7460  0.6822  6.2286  2.7402 8.6097  3.0974 -2.381146      4.135535  
1 1 1 20 14 10 o 9.8948  2.5750 1.0031  0.6856  1.4132  0.9859  0.6191  0.9540  11.003  3.7433 8.7868  3.5368 2.216024       5.149907  
1 1 1 20 14 11 o 8.1485  2.1688 0.5887  0.5010  0.2179  0.7105  0.9551  0.7064  7.0348  2.9620 9.2621  3.1687 -2.227288      4.337504  
1 1 1 20 14 12 o 18.972  1.4693 3.8334  0.5571  4.0451  0.7971  3.6314  0.7789  19.503  2.0436 18.442  2.1117 1.061529       2.938612  
1 1 1 20 14 13 o 7.9747  2.1818 0.4960  0.5249  0.0219  0.7348  0.9898  0.7500  6.6199  2.9026 9.3296  3.2583 -2.709623      4.363669  
1 1 1 20 14 14 o 8.3498  2.2121 0.6419  0.5267  0.1912  0.7477  1.0860  0.7421  7.0403  3.0043 9.6593  3.2477 -2.618965      4.424174  
1 1 1 20 14 15 o 8.1659  2.2539 0.6353  0.5329  0.7045  0.7598  0.5683  0.7477  8.3719  3.2168 7.9599  3.1578 0.4119582      4.507722  
1 1 1 20 14 16 o 13.675  2.0472 2.2198  0.5582  3.0245  0.8059  1.4779  0.7738  16.471  2.4465 10.879  3.2832 5.591856       4.094491  
1 1 1 20 14 17 f 7.2658  2.1612 0.2976  0.5430  0.0274  0.7855  0.5449  0.7514  6.7110  2.9676 7.8206  3.1425 -1.109533      4.322307  
1 1 1 20 14 18 o 11.395  2.3359 1.6522  0.5693  1.3868  0.8087  1.9131  0.8016  10.438  3.3902 12.352  3.2145 -1.913549      4.671843  
1 1 1 20 14 19 o 7.2619  2.1835 0.3476  0.5565  0.1731  0.7750  0.5332  0.7997  6.8216  2.9861 7.7023  3.1864 -0.8807168     4.366961  
1 1 1 20 14 20 o 9.2584  2.3809 1.1070  0.5721  1.1811  0.8083  1.0325  0.8098  9.4880  3.3758 9.0288  3.3585 0.4592218      4.761878  
1 1 1 20 14 21 o 9.0578  1.9586 0.9758  0.3305  0.9692  0.3615  1.0093  0.8151  9.2120  2.0176 8.9037  3.3576 0.3082952      3.917204  
1 1 1 20 14 22 o 7.9829  2.0128 0.7814  0.3732  0.8144  0.4180  0.6520  0.8283  8.1860  2.3996 7.7797  3.2322 0.4063492      4.025559  
1 1 1 20 14 23 o 8.8886  2.0959 1.0119  0.3975  0.9888  0.4493  1.0951  0.8529  8.9375  2.4439 8.8397  3.4057 0.9789181E-01  4.191818  
1 1 1 20 15 0  o 17.455  3.2126 3.4474  1.0142  3.4474  1.0142  3.4474  1.0142  17.455  3.2126 17.455  3.2126 0.000000       0.000000  
1 1 1 20 15 1  o 12.589  1.9916 1.9592  0.3857  2.0803  0.4208  1.3242  0.9634  14.271  1.4744 10.906  3.7003 3.364938       3.983264  
1 1 1 20 15 2  o 11.677  2.0668 1.2885  0.3765  1.1708  0.4090  1.9431  0.9643  10.450  2.0293 12.904  3.6013 -2.454045      4.133673  
1 1 1 20 15 3  o 23.248  1.2951 5.2676  0.5348  4.9199  0.6180  6.3044  1.0671  21.964  1.4069 24.533  2.1748 -2.569141      2.590177  
1 1 1 20 15 4  o 10.382  1.8837 1.2136  0.4011  0.8871  0.5840  1.5051  0.5518  9.0372  2.8756 11.727  2.4341 -2.689642      3.767459  
1 1 1 20 15 5  o 18.222  1.2109 3.4292  0.4402  3.1720  0.6246  3.6830  0.6205  17.519  1.7826 18.925  1.6393 -1.405849      2.421777  
1 1 1 20 15 6  o 6.6155  1.9308 0.1534  0.4286  0.4438  0.6054  -0.1383 0.6068  7.4047  2.8659 5.8263  2.5882 1.578405       3.861681  
1 1 1 20 15 7  o 6.5244  1.9643 0.1032  0.4506  0.0459  0.6431  0.1584  0.6316  6.4059  2.7612 6.6429  2.7946 -0.2369847     3.928622  
1 1 1 20 15 8  o 13.060  1.8750 1.9049  0.4806  1.3539  0.6714  2.4840  0.6883  10.842  2.9978 15.277  2.2528 -4.434402      3.749918  
1 1 1 20 15 9  o 12.276  2.0506 1.7387  0.4961  1.6595  0.6977  1.8196  0.7054  11.970  2.9334 12.583  2.8660 -0.6128702     4.101105  
1 1 1 20 15 10 o 9.8916  2.4802 1.0843  0.5899  1.2810  1.0211  0.9858  0.7227  10.449  3.7865 9.3338  3.2043 1.115444       4.960324  
1 1 1 20 15 11 o 21.857  1.5865 5.3178  0.6518  5.7630  0.8207  4.5575  1.0726  23.450  1.7500 20.264  2.6467 3.185719       3.172919  
1 1 1 20 15 12 o 8.8432  2.2484 0.8265  0.5170  1.1266  0.7439  0.5463  0.7189  9.8049  3.2517 7.8815  3.1060 1.923389       4.496743  
1 1 1 20 15 13 o 10.243  2.1388 1.1821  0.5175  1.9224  0.7434  0.4859  0.7209  12.783  2.9631 7.7021  3.0852 5.080879       4.277631  
1 1 1 20 15 14 f 16.459  1.6797 2.9829  0.5498  3.3821  0.7893  2.6066  0.7662  17.612  2.2408 15.305  2.5029 2.306727       3.359437  
1 1 1 20 15 15 o 10.055  2.2863 1.2358  0.5326  1.5292  0.7548  0.9449  0.7517  11.091  3.2159 9.0187  3.2507 2.072107       4.572627  
1 1 1 20 15 16 o 8.0936  2.1846 0.5335  0.5381  1.1828  0.7708  -0.0840 0.7516  9.8215  3.3098 6.3658  2.8523 3.455688       4.369256  
1 1 1 20 15 17 o 11.497  2.2908 1.6670  0.5604  2.0657  0.8043  1.2909  0.7812  12.885  3.1445 10.108  3.3321 2.776973       4.581538  
1 1 1 20 15 18 o 12.441  2.2832 1.9997  0.5789  2.4049  0.8409  1.6347  0.7981  13.770  3.1242 11.112  3.3304 2.657923       4.566401  
1 1 1 20 15 19 o 8.8163  2.3276 0.9621  0.5565  0.7932  0.8007  1.1201  0.7741  8.3284  3.2792 9.3043  3.3043 -0.9759121     4.655255  
1 1 1 20 15 20 o 13.973  2.2250 2.5221  0.6072  2.4502  0.8783  2.5880  0.8404  13.656  3.2568 14.290  3.0323 -0.6340170     4.449936  
1 1 1 20 15 21 o 10.020  2.4249 1.4364  0.5883  1.2861  0.8424  1.5796  0.8221  9.5261  3.4405 10.514  3.4182 -0.9882421     4.849841  
1 1 1 20 15 22 o 15.070  1.7139 2.7898  0.3413  2.8338  0.3710  2.5469  0.8713  16.502  1.1240 13.639  3.2383 2.862516       3.427853  
1 1 1 20 15 23 o 9.1176  1.6054 1.2998  0.3760  1.7143  0.4201  -0.3709 0.8435  12.457  1.6862 5.7777  2.7325 6.679802       3.210857  
1 1 1 20 16 0  o 7.9039  4.3507 1.0130  0.9789  1.0130  0.9789  1.0130  0.9789  7.9039  4.3507 7.9039  4.3507 0.000000       0.000000  
1 1 1 20 16 1  o 11.374  2.5836 1.4908  0.6828  1.9092  0.9693  1.0787  0.9619  12.672  3.6346 10.076  3.6728 2.595307       5.167149  
1 1 1 20 16 2  f 10.103  2.0569 0.8789  0.2908  0.8103  0.3051  1.5591  0.9611  8.6871  1.8152 11.518  3.6916 -2.831005      4.113736  
1 1 1 20 16 3  o 8.5416  2.1644 0.4508  0.3738  0.2632  0.4081  1.4262  0.9306  6.0118  2.3477 11.071  3.6369 -5.059700      4.328817  
1 1 1 20 16 4  o 9.1622  2.1084 0.9576  0.4181  1.0642  0.4690  0.5449  0.9229  9.7878  2.4088 8.5367  3.4610 1.251091       4.216738  
1 1 1 20 16 5  o 25.469  1.2415 7.0758  0.5125  7.3497  0.5833  6.1476  1.0737  26.907  1.0838 24.032  2.2340 2.875347       2.483008  
1 1 1 20 16 6  o 10.589  2.2722 1.3656  0.5248  1.5485  0.6252  0.9288  0.9659  11.661  2.7266 9.5166  3.6356 2.143946       4.544486  
1 1 1 20 16 7  o 19.416  1.2610 3.9431  0.4891  4.2044  0.6985  3.6916  0.6851  20.068  1.7402 18.765  1.8255 1.303122       2.522076  
1 1 1 20 16 8  o 21.845  1.1969 4.9731  0.5219  5.4169  0.7527  4.5622  0.7242  22.804  1.6504 20.885  1.7338 1.919325       2.393732  
1 1 1 20 16 9  o 23.034  1.1949 5.5441  0.5499  5.8711  0.7826  5.2252  0.7728  23.729  1.6490 22.340  1.7297 1.388985       2.389767  
1 1 1 20 16 10 o 33.638  0.9501 11.636  0.6392  11.644  0.9085  11.629  0.8994  33.644  1.3501 33.631  1.3372 0.1314926E-01  1.900238  
1 1 1 20 16 11 o 14.332  2.4316 2.5523  0.7522  1.3813  1.0751  3.6749  1.0527  10.681  3.8839 17.984  2.9267 -7.303549      4.863131  
1 1 1 20 16 12 o 7.9273  2.1962 0.5644  0.5118  0.7698  0.7297  0.3654  0.7180  8.5253  3.1847 7.3293  3.0250 1.196037       4.392392  
1 1 1 20 16 13 o 10.064  1.9656 1.1220  0.5578  -0.5023 0.8631  2.2871  0.7309  6.1041  2.8549 14.023  2.7026 -7.919114      3.931202  
1 1 1 20 16 14 f 6.0180  1.9394 -0.2494 0.5183  -0.0547 0.7462  -0.4309 0.7203  6.4039  2.8564 5.6322  2.6240 0.7716870      3.878728  
1 1 1 20 16 15 o 9.4437  2.3003 1.0540  0.5342  1.3648  0.7767  0.7749  0.7359  10.439  3.3159 8.4479  3.1891 1.991439       4.600619  
1 1 1 20 16 16 o 8.8423  2.3102 0.9188  0.5403  0.9886  0.7831  0.8553  0.7463  9.0641  3.3129 8.6205  3.2206 0.4436102      4.620367  
1 1 1 20 16 17 o 18.876  1.5815 4.0342  0.5910  3.5117  0.8471  4.5297  0.8248  17.497  2.4206 20.255  2.0361 -2.758186      3.163092  
1 1 1 20 16 18 o 8.6489  2.2804 0.8346  0.5629  1.3952  0.8072  0.3040  0.7852  10.205  3.3871 7.0925  3.0542 3.112742       4.560763  
1 1 1 20 16 19 o 9.5930  1.9661 0.8071  0.5722  -0.8466 0.8115  2.4426  0.8070  5.2920  2.5541 13.894  2.9898 -8.601867      3.932237  
1 1 1 20 16 20 o 14.784  2.0705 2.7743  0.6004  3.2522  0.8713  2.3421  0.8285  16.350  2.6644 13.219  3.1701 3.130895       4.141074  
1 1 1 20 16 21 o 17.998  1.8367 3.9456  0.6318  4.8190  0.9115  3.1380  0.8765  20.374  2.2368 15.622  2.9138 4.751987       3.673349  
1 1 1 20 16 22 o 7.7493  2.2568 0.6034  0.6055  1.3312  0.8753  -0.0644 0.8384  9.2894  3.4845 6.2092  2.8689 3.080223       4.513599  
1 1 1 20 17 0  o 4.9781  3.3526 -0.1819 0.9246  -0.1819 0.9246  -0.1819 0.9246  4.9781  3.3526 4.9781  3.3526 0.000000       0.000000  
1 1 1 20 17 1  o 8.1412  2.3924 0.3740  0.6545  0.7706  0.9395  0.0002  0.9122  9.0230  3.5523 7.2593  3.2056 1.763651       4.784851  
1 1 1 20 17 2  o 9.9852  2.5610 1.1219  0.6644  1.3101  0.9423  0.9359  0.9370  10.526  3.6546 9.4446  3.5887 1.081200       5.121985  
1 1 1 20 17 3  o 7.4114  1.9878 0.5185  0.3285  0.5738  0.3504  0.1181  0.9434  7.2602  2.2131 7.5626  3.3026 -0.3023572     3.975554  
1 1 1 20 17 4  o 12.929  1.9698 1.7341  0.3962  1.6402  0.4351  2.1896  0.9585  12.524  1.7372 13.334  3.5358 -0.8102484     3.939521  
1 1 1 20 17 5  o 12.935  2.0216 1.9480  0.4330  1.9772  0.4864  1.8366  0.9509  13.732  1.7709 12.139  3.6347 1.592632       4.043130  
1 1 1 20 17 6  o 15.904  1.9018 2.9900  0.4758  3.1146  0.5421  2.5723  0.9927  17.318  1.5652 14.490  3.4667 2.827697       3.803689  
1 1 1 20 17 7  o 7.7757  2.1844 0.5122  0.4670  0.5327  0.5424  0.4537  0.9181  7.4051  2.7497 8.1462  3.3949 -0.7410898     4.368766  
1 1 1 20 17 8  o 17.993  1.7418 3.6691  0.5177  3.7814  0.6028  3.3533  1.0108  19.075  1.5802 16.911  3.1046 2.164240       3.483649  
1 1 1 20 17 9  o 25.202  1.0960 6.6515  0.5436  5.3169  0.7664  8.0029  0.7712  22.540  1.7000 27.863  1.3838 -5.323006      2.192003  
1 1 1 20 17 10 o 5.7721  1.8706 -0.3018 0.4892  -0.4183 0.6995  -0.1902 0.6846  5.6026  2.6008 5.9416  2.6893 -0.3390508     3.741125  
1 1 1 20 17 11 o 10.072  3.7431 0.0000  0.0000  ?       ?       1.2460  1.0055  ?       ?      10.072  3.7431 ?              ?         
1 1 1 20 17 12 o 7.8331  2.1879 0.5680  0.5090  0.7051  0.7392  0.4445  0.7019  8.2462  3.1719 7.4200  3.0145 0.8262205      4.375852  
1 1 1 20 17 13 o 10.184  2.2155 1.2709  0.5168  0.8437  0.7477  1.6617  0.7152  8.6913  3.2284 11.676  3.0350 -2.984937      4.430967  
1 1 1 20 17 14 o 11.261  2.2717 1.5980  0.5394  1.4380  0.7753  1.7480  0.7509  10.657  3.3007 11.864  3.1221 -1.207069      4.543417  
1 1 1 20 17 15 o 7.8562  2.2178 0.5632  0.5374  0.9426  0.7877  0.2329  0.7351  8.8532  3.3085 6.8593  2.9544 1.993937       4.435637  
1 1 1 20 17 16 o 10.331  2.2941 1.3904  0.5442  1.8333  0.7882  0.9869  0.7524  11.797  3.2420 8.8662  3.2467 2.930553       4.588179  
1 1 1 20 17 17 o 14.101  2.0582 2.4225  0.5725  3.2040  0.8471  1.7654  0.7767  16.594  2.5524 11.608  3.2296 4.985549       4.116418  
1 1 1 20 17 18 o 6.7908  2.1108 0.1961  0.5565  0.0597  0.8067  0.3199  0.7687  6.5786  2.9512 7.0030  3.0188 -0.4243884     4.221653  
1 1 1 20 17 19 o 26.390  1.2539 7.6325  0.6616  7.8684  0.9488  7.4093  0.9230  26.789  1.7708 25.990  1.7757 0.7995644      2.507723  
1 1 1 20 17 20 o 13.339  2.1984 2.4286  0.6058  1.6909  0.8611  3.1517  0.8525  10.672  3.4984 16.006  2.6632 -5.333550      4.396749  
1 1 1 20 17 21 o 8.1014  2.3208 0.8851  0.5874  1.0260  0.8237  0.7393  0.8380  8.4612  3.3277 7.7416  3.2359 0.7196364      4.641649  
1 1 1 20 18 0  o 5.0393  3.3759 -0.1108 0.9151  -0.1108 0.9151  -0.1108 0.9151  5.0393  3.3759 5.0393  3.3759 0.000000       0.000000  
1 1 1 20 18 1  o 10.570  2.6167 1.3452  0.6849  1.4799  0.9799  1.2165  0.9576  10.962  3.7319 10.178  3.6691 0.7831478      5.233475  
1 1 1 20 18 2  o 12.114  2.6176 1.8445  0.6952  1.6556  0.9812  2.0350  0.9851  11.504  3.7343 12.724  3.6690 -1.219815      5.235111  
1 1 1 20 18 3  o 8.0491  2.4142 0.3652  0.6755  0.3567  0.9700  0.3733  0.9414  8.0688  3.4318 8.0294  3.3964 0.3933907E-01  4.828368  
1 1 1 20 18 4  o 9.7700  2.1941 0.8227  0.3596  0.6850  0.3864  1.7134  0.9828  7.8553  2.3085 11.685  3.7318 -3.829260      4.388157  
1 1 1 20 18 5  f 9.5812  2.2451 0.8098  0.4079  0.6246  0.4495  1.6742  0.9711  7.6001  2.5276 11.562  3.7111 -3.962271      4.490150  
1 1 1 20 18 6  o 16.035  1.8457 2.7857  0.4552  2.7206  0.5076  3.0533  1.0287  16.174  1.5693 15.896  3.3413 0.2777605      3.691497  
1 1 1 20 18 7  o 8.3915  2.2247 0.3042  0.4574  -0.0616 0.5165  1.6349  0.9851  5.4466  2.4077 11.336  3.7418 -5.889737      4.449469  
1 1 1 20 18 8  o 10.285  2.2999 1.2585  0.4860  1.2472  0.5561  1.2949  0.9998  10.323  2.6729 10.247  3.7434 0.7644749E-01  4.599741  
1 1 1 20 18 9  f 7.5388  1.9942 0.4880  0.4897  1.0037  0.5683  -0.9979 0.9647  9.2111  2.8206 5.8665  2.8199 3.344686       3.988405  
1 1 1 20 18 10 o 9.3878  2.3806 0.9666  0.5150  0.8503  0.5979  1.3010  1.0139  8.5831  2.9151 10.193  3.7646 -1.609379      4.761284  
1 1 1 20 18 11 o 23.471  1.7776 6.1575  0.8268  7.2766  1.2046  5.1609  1.1368  25.643  2.3489 21.299  2.6687 4.343727       3.555121  
1 1 1 20 18 12 o 7.3633  2.2502 -0.2458 0.6121  -0.9318 0.7506  1.1164  1.0577  5.0584  2.4444 9.6682  3.7786 -4.609732      4.500314  
1 1 1 20 18 13 o 9.1934  2.2091 1.0128  0.5172  0.5267  0.7464  1.4617  0.7173  7.6411  3.1071 10.746  3.1411 -3.104564      4.418252  
1 1 1 20 18 14 o 8.6828  2.2367 0.8325  0.5320  1.4330  0.7902  0.3347  0.7195  10.369  3.3497 6.9969  2.9650 3.371816       4.473487  
1 1 1 20 18 15 o 11.348  2.2846 1.6763  0.5460  2.0061  0.8083  1.3997  0.7403  12.385  3.2301 10.312  3.2318 2.072870       4.569222  
1 1 1 20 18 16 o 7.5093  2.1924 0.4604  0.5426  0.8246  0.7980  0.1471  0.7401  8.4003  3.2823 6.6184  2.9074 1.781817       4.384826  
1 1 1 20 18 17 o 10.811  2.3591 1.6075  0.5674  1.9691  0.8335  1.2952  0.7747  11.927  3.3544 9.6957  3.3182 2.231230       4.718257  
1 1 1 20 18 18 o 10.169  2.3543 1.4320  0.5701  1.9401  0.8365  0.9913  0.7791  11.703  3.3831 8.6356  3.2750 3.066939       4.708605  
1 1 1 20 18 19 o 8.4852  2.3490 0.9578  0.5842  1.2027  0.8414  0.7297  0.8118  9.1286  3.4178 7.8419  3.2232 1.286666       4.697923  
1 1 1 20 19 0  o 11.122  4.5865 1.9540  1.0062  1.9540  1.0062  1.9540  1.0062  11.122  4.5865 11.122  4.5865 0.000000       0.000000  
1 1 1 20 19 1  o 15.550  2.3909 2.9596  0.7247  2.4293  1.0023  3.5405  1.0490  13.866  3.5877 17.234  3.1615 -3.367903      4.781877  
1 1 1 20 19 2  o 9.5603  2.5893 1.0029  0.7011  0.7182  0.9746  1.3083  1.0092  8.7807  3.5580 10.340  3.7627 -1.559186      5.178571  
1 1 1 20 19 3  o 7.5109  2.3436 0.1117  0.6887  0.1423  0.9636  0.0798  0.9848  7.5377  3.3144 7.4840  3.3144 0.5368996E-01  4.687235  
1 1 1 20 19 4  o 21.868  1.3162 4.8522  0.3572  4.7874  0.3779  5.3947  1.0935  21.729  0.8696 22.006  2.4846 -0.2772694     2.632405  
1 1 1 20 19 5  o 9.0186  2.0732 0.9877  0.3910  1.0743  0.4254  0.5162  0.9923  9.7471  2.2296 8.2901  3.4959 1.457002       4.146365  
1 1 1 20 19 6  o 7.8356  2.1543 0.5928  0.4198  0.6207  0.4643  0.4677  0.9817  7.5215  2.5690 8.1496  3.4589 -0.6281161     4.308531  
1 1 1 20 19 7  o 5.9832  1.9375 -0.1159 0.4464  -0.0110 0.5005  -0.5241 0.9873  5.4582  2.3944 6.5083  3.0466 -1.050086      3.874921  
1 1 1 20 19 8  o 13.882  2.1118 2.3127  0.4929  2.3346  0.5600  2.2374  1.0386  14.777  1.8950 12.987  3.7745 1.790088       4.223537  
1 1 1 20 19 9  o 9.2343  2.2928 1.0150  0.4953  1.0779  0.5663  0.8102  1.0217  9.5210  2.7936 8.9476  3.6364 0.5733242      4.585615  
1 1 1 20 19 10 o 7.6477  2.2507 0.2223  0.5025  -0.0615 0.5763  1.1221  1.0263  5.6648  2.5190 9.6306  3.7306 -3.965809      4.501435  
1 1 1 20 19 11 o 8.3079  2.3952 0.5775  0.6176  0.2280  0.7783  1.1714  1.0146  6.9957  3.0269 9.6202  3.7129 -2.624485      4.790379  
1 1 1 20 19 12 o 7.5583  2.3841 0.1897  0.7441  -0.1878 1.0801  0.5308  1.0267  7.0376  3.2534 8.0789  3.4857 -1.041326      4.768149  
1 1 1 20 19 13 f 11.652  2.3723 1.8139  0.5509  1.8142  0.6408  1.8132  1.0790  12.215  2.6951 11.088  3.9048 1.126785       4.744599  
1 1 1 20 19 14 o 10.684  2.4829 1.4874  0.5635  1.4121  0.6481  1.7205  1.1405  10.565  2.9534 10.802  3.9921 -0.2365656     4.965804  
1 1 1 20 19 15 o 6.5975  2.1402 -0.0958 0.6380  0.1363  0.7876  -0.5385 1.0878  6.6739  2.9588 6.5210  3.0930 0.1529126      4.280334  
1 1 1 20 19 16 o 5.9731  1.9467 -0.1653 0.5390  -0.3008 0.8024  -0.0539 0.7275  5.8930  2.7548 6.0531  2.7512 -0.1601186     3.893369  
1 1 1 20 19 17 f 6.3130  2.0078 -0.1059 0.5532  0.5242  0.8025  -0.6764 0.7636  7.3991  3.1332 5.2270  2.5116 2.172033       4.015635  
1 1 1 20 19 18 o 10.339  2.3857 1.5579  0.5810  2.0365  0.8537  1.1451  0.7929  11.751  3.4243 8.9271  3.3228 2.823961       4.771464  
1 1 1 20 20 0  o 7.1748  4.2471 0.8496  1.0309  0.8496  1.0309  0.8496  1.0309  7.1748  4.2471 7.1748  4.2471 0.000000       0.000000  
1 1 1 20 20 1  o 17.078  2.3155 3.5752  0.7621  3.5782  1.0899  3.5724  1.0662  17.047  3.3150 17.109  3.2336 -0.6260109E-01 4.630951  
1 1 1 20 20 2  o 10.103  2.6730 1.2461  0.7362  1.5561  1.0557  0.9525  1.0271  10.895  3.8597 9.3120  3.6989 1.582726       5.345944  
1 1 1 20 20 3  f 14.107  2.5651 2.5699  0.7399  1.9982  1.0208  3.2026  1.0740  12.257  3.7856 15.957  3.4625 -3.700142      5.130298  
1 1 1 20 20 4  o 11.505  2.7126 1.7487  0.7459  2.1593  1.0602  1.3463  1.0496  12.688  3.8457 10.322  3.8267 2.365885       5.425251  
1 1 1 20 20 5  o 6.5476  2.0102 0.2033  0.3668  0.2309  0.3936  0.0209  1.0116  5.7070  2.2822 7.3881  3.3098 -1.681059      4.020329  
1 1 1 20 20 6  o 16.318  1.9211 3.0982  0.4414  3.1127  0.4839  3.0263  1.0783  17.308  1.3978 15.329  3.5788 1.979088       3.842119  
1 1 1 20 20 7  o 8.1059  2.2489 0.4459  0.4376  0.2413  0.4866  1.3118  1.0010  6.0985  2.4991 10.113  3.7396 -4.014722      4.497792  
1 1 1 20 20 8  o 6.5935  2.0288 0.1845  0.4666  0.3309  0.5312  -0.3102 0.9763  6.5127  2.6318 6.6743  3.0884 -0.1616068     4.057638  
1 1 1 20 20 9  o 6.3973  2.0021 0.1004  0.4836  0.3276  0.5466  -0.7172 1.0370  6.5092  2.6550 6.2854  2.9976 0.2237825      4.004279  
1 1 1 20 20 10 f 7.8833  2.2696 0.6141  0.5043  0.6060  0.5738  0.6419  1.0572  7.4550  2.8156 8.3115  3.5604 -0.8565083     4.539131  
1 1 1 20 20 11 o 7.8632  2.1831 0.6748  0.5165  0.9090  0.5922  -0.0700 1.0561  8.6004  2.9012 7.1260  3.2630 1.474403       4.366196  
1 1 1 20 20 12 o 8.0207  2.4785 0.4629  0.7549  0.5773  1.0692  0.3493  1.0660  8.2255  3.5532 7.8158  3.4565 0.4096823      4.957075  
1 1 1 20 20 13 o 6.3715  2.0841 -0.1885 0.5270  -0.3356 0.6046  0.2769  1.0753  5.1346  2.3968 7.6083  3.4103 -2.473698      4.168264  
1 1 1 20 20 14 o 7.9792  2.3384 0.2526  0.5458  -0.2119 0.6231  1.7855  1.1320  5.3883  2.4834 10.570  3.9630 -5.181678      4.676763  
1 1 1 20 20 15 o 8.7187  2.4050 0.5385  0.5604  0.0112  0.6430  2.2045  1.1429  5.8759  2.6354 11.561  4.0238 -5.685517      4.810037  
1 1 1 20 20 16 o 8.3629  2.3607 0.9208  0.5744  0.9897  0.6622  0.7113  1.1547  8.5839  3.0553 8.1418  3.5995 0.4421158      4.721334  
1 1 1 20 20 17 o 5.8255  1.8971 -0.2662 0.5652  0.3424  0.6527  -2.0904 1.1299  6.5198  2.7953 5.1313  2.5656 1.388515       3.794226  
1 1 1 20 21 0  o 18.614  3.3617 4.1079  1.1366  4.1079  1.1366  4.1079  1.1366  18.614  3.3617 18.614  3.3617 0.000000       0.000000  
1 1 1 20 21 1  o 26.342  1.6759 7.7800  0.8828  7.8539  1.2462  7.7056  1.2509  26.489  2.3523 26.195  2.3876 0.2935333      3.351703  
1 1 1 20 21 2  o 7.5792  2.3716 -0.0186 0.7483  0.8133  1.0630  -0.8360 1.0536  8.8826  3.6742 6.2757  2.9997 2.606921       4.743189  
1 1 1 20 21 3  o 7.1526  2.3032 -0.1102 0.7320  0.1703  1.0274  -0.3994 1.0432  7.5566  3.3616 6.7486  3.1495 0.8079581      4.606481  
1 1 1 20 21 4  o 10.527  2.7561 1.5355  0.7694  1.5348  1.0999  1.5361  1.0768  10.520  3.9138 10.534  3.8814 -0.1402187E-01 5.512121  
1 1 1 20 21 5  o 13.629  2.0507 2.3612  0.3579  2.3934  0.3796  2.1041  1.0742  15.187  1.2499 12.070  3.9062 3.117279       4.101327  
1 1 1 20 21 6  o 10.124  2.1974 1.2324  0.4042  1.2030  0.4382  1.4002  1.0460  10.204  2.2096 10.045  3.7990 0.1592941      4.394896  
1 1 1 20 21 7  o 8.7451  2.2170 0.9284  0.4401  0.9575  0.4848  0.7921  1.0492  8.8945  2.5769 8.5957  3.6083 0.2988634      4.433962  
1 1 1 20 21 8  o 12.095  2.0491 2.2152  0.4812  2.5283  0.5353  0.8954  1.0989  15.317  1.7473 8.8737  3.7071 6.443362       4.098268  
1 1 1 20 21 9  o 6.2058  1.9370 0.0242  0.4883  0.3997  0.5496  -1.3836 1.0641  6.7221  2.6932 5.6895  2.7847 1.032602       3.874028  
1 1 1 20 21 10 o 11.237  2.4109 1.5682  0.5178  1.4357  0.5838  2.0570  1.1210  10.807  2.7047 11.668  3.9917 -0.8609180     4.821724  
1 1 1 20 21 11 o 6.3504  2.0409 0.0392  0.5043  0.1310  0.5731  -0.2755 1.0610  5.9596  2.5883 6.7412  3.1561 -0.7816024     4.081706  
1 1 1 20 21 12 f 6.5316  2.1893 -0.4554 0.7681  -0.6334 1.0741  -0.2691 1.0989  6.2948  3.0135 6.7684  3.1766 -0.4736295     4.378580  
1 1 1 20 21 13 o 5.6666  1.8687 -0.3318 0.5322  0.1189  0.6119  -1.7321 1.0784  6.0084  2.6415 5.3247  2.6440 0.6837587      3.737415  
1 1 1 20 21 14 o 5.4136  1.8374 -0.5445 0.5426  -0.2288 0.6205  -1.5710 1.1188  5.3028  2.4570 5.5243  2.7327 -0.2215157     3.674845  
1 1 1 20 21 15 o 7.0620  2.1940 0.4224  0.5543  0.5054  0.6314  0.1436  1.1576  6.9343  2.8450 7.1897  3.3407 -0.2553406     4.387988  
1 1 1 20 22 0  o 6.4877  4.0929 0.6096  1.1004  0.6096  1.1004  0.6096  1.1004  6.4877  4.0929 6.4877  4.0929 0.000000       0.000000  
1 1 1 20 22 1  o 14.572  2.6981 3.0106  0.7966  3.1783  1.1352  2.8480  1.1181  15.051  3.7747 14.094  3.8562 0.9569607      5.396160  
1 1 1 20 22 2  o 7.1871  2.3180 -0.0713 0.7504  0.3393  1.0733  -0.4639 1.0495  7.7996  3.4564 6.5745  3.0896 1.225178       4.635956  
1 1 1 20 22 3  f 16.935  2.4720 3.8028  0.8090  3.9100  1.1601  3.7014  1.1287  17.173  3.4990 16.698  3.4928 0.4756260      4.943914  
1 1 1 20 22 4  o 8.9348  2.6139 0.9256  0.7626  0.8771  1.0936  0.9714  1.0639  8.8482  3.6975 9.0215  3.6958 -0.1732244     5.227833  
1 1 1 20 22 5  o 6.6817  2.0911 0.1127  0.3191  0.0502  0.3335  0.7919  1.0997  4.6787  2.0017 8.6846  3.6721 -4.005873      4.182261  
1 1 1 20 22 6  o 12.430  2.2084 1.4742  0.4019  1.2634  0.4295  2.9562  1.1387  10.515  2.1167 14.346  3.8765 -3.831519      4.416811  
1 1 1 20 22 7  o 7.3196  2.1706 0.4507  0.4290  0.4510  0.4653  0.4491  1.1084  6.6551  2.5289 7.9842  3.5286 -1.329133      4.341264  
1 1 1 20 22 8  o 6.5761  2.1242 -0.0244 0.4685  -0.1421 0.5150  0.5409  1.1286  5.0768  2.3094 8.0754  3.5658 -2.998615      4.248356  
1 1 1 20 22 9  o 9.5706  2.0105 1.3828  0.4943  1.7557  0.5525  -0.1107 1.1059  12.145  2.3589 6.9961  3.2563 5.149029       4.020969  
1 1 1 20 22 10 o 9.3834  2.4427 0.7794  0.5110  0.3840  0.5685  2.4434  1.1664  6.5824  2.7000 12.184  4.0716 -5.601851      4.885478  
1 1 1 20 22 11 o 6.6449  2.1314 0.1103  0.5156  0.0492  0.5824  0.3320  1.1091  5.7334  2.5427 7.5565  3.4214 -1.823073      4.262828  
1 1 1 20 22 12 o 7.0322  2.3090 -0.0397 0.7820  -0.4834 1.0786  0.4518  1.1353  6.3724  3.0433 7.6920  3.4733 -1.319617      4.617964  
1 1 1 20 22 13 o 4.8721  2.3122 -0.4284 0.6086  -0.4284 0.6086  ?       ?       4.8721  2.3122 ?       ?      ?              ?         
1 1 1 20 23 0  o 8.6104  4.6957 1.5043  1.1312  1.5043  1.1312  1.5043  1.1312  8.6104  4.6957 8.6104  4.6957 0.000000       0.000000  
1 1 1 20 23 1  o 6.5828  2.1872 -0.7098 0.7673  -1.7646 1.0667  0.4209  1.1044  5.3208  2.6404 7.8448  3.4877 -2.523955      4.374443  
1 1 1 20 23 2  o 13.421  2.7992 2.7589  0.8154  2.2876  1.1375  3.2571  1.1695  12.030  4.0208 14.811  3.8955 -2.781219      5.598400  
1 1 1 20 23 3  o 7.3943  2.3805 0.0760  0.7890  -0.4548 1.1046  0.6289  1.1273  6.6053  3.1254 8.1833  3.5917 -1.578017      4.761100  
1 1 1 20 23 4  o 7.5047  2.4095 0.2127  0.7905  -0.0341 1.0935  0.4828  1.1440  7.0808  3.2735 7.9286  3.5366 -0.8478422     4.819067  
1 1 1 20 23 5  o 7.1411  2.1734 0.3028  0.3716  0.2197  0.3934  0.9904  1.1322  5.5070  2.2503 8.7753  3.7190 -3.268382      4.346807  
1 1 1 20 23 6  o 7.9055  2.1960 0.6642  0.3827  0.6449  0.4054  0.8216  1.1592  7.3495  2.4003 8.4615  3.6780 -1.112006      4.391983  
1 1 1 20 23 7  o 6.5516  2.0813 0.1772  0.4287  0.1576  0.4641  0.2912  1.1191  5.5697  2.3716 7.5336  3.4210 -1.963854      4.162603  
1 1 1 20 23 8  o 6.2683  2.0696 -0.1187 0.4586  -0.2200 0.5000  0.4186  1.1513  4.7982  2.2164 7.7384  3.4958 -2.940220      4.139208  
1 1 1 20 23 9  o 9.1484  2.2667 1.1980  0.5002  1.2869  0.5570  0.8276  1.1374  9.9822  2.7174 8.3147  3.6287 1.667488       4.533439  
1 1 1 20 23 10 o 7.8537  2.2320 0.7831  0.5140  0.8820  0.5738  0.3817  1.1562  8.1752  2.8504 7.5321  3.4354 0.6430659      4.463976  
1 1 1 20 24 0  o 6.6798  4.1895 0.7907  1.1324  0.7907  1.1324  0.7907  1.1324  6.6798  4.1895 6.6798  4.1895 0.000000       0.000000  
1 1 1 20 24 1  o 6.5156  2.1947 -0.5022 0.7949  -0.6761 1.1222  -0.3271 1.1261  6.3241  3.0403 6.7072  3.1660 -0.3830633     4.389417  
1 1 1 20 24 2  o 12.727  2.7002 2.5400  0.8447  1.2358  1.1681  3.9695  1.2230  9.1524  3.8227 16.302  3.8147 -7.149945      5.400468  
1 1 1 20 24 3  o 7.0357  2.3203 -0.0810 0.8087  0.2088  1.1429  -0.3718 1.1446  7.3946  3.3894 6.6769  3.1697 0.7177248      4.640614  
1 1 1 20 24 4  o 8.4175  2.5642 0.8367  0.8078  1.3412  1.1292  0.3078  1.1562  9.3090  3.8096 7.5261  3.4334 1.782935       5.128472  
1 1 1 20 24 5  o 6.7695  2.2613 -0.2331 0.8053  -0.3588 1.1247  -0.1009 1.1537  6.5925  3.1355 6.9465  3.2592 -0.3540506     4.522583  
1 1 1 20 24 6  o 5.8845  1.9550 -0.0239 0.3839  -0.0299 0.4073  0.0232  1.1475  4.7317  2.1105 7.0374  3.2916 -2.305666      3.910051  
1 1 1 20 24 7  o 6.0589  1.9532 0.1333  0.4252  0.2294  0.4571  -0.4849 1.1595  5.6724  2.3814 6.4454  3.0966 -0.7729425     3.906384  
1 1 1 21 0  1  o 13.117  2.5796 1.9377  0.6032  1.9377  0.6032  1.9377  0.6032  13.117  2.5796 13.117  2.5796 0.000000       0.000000  
1 1 1 21 0  2  o 26.965  1.2619 7.3637  0.6774  7.3637  0.6774  7.3637  0.6774  26.965  1.2619 26.965  1.2619 0.000000       0.000000  
1 1 1 21 0  3  o 24.385  1.3785 6.0468  0.6678  6.0468  0.6678  6.0468  0.6678  24.385  1.3785 24.385  1.3785 0.000000       0.000000  
1 1 1 21 0  4  o 4.0725  2.7189 -0.1158 0.5818  -0.1158 0.5818  -0.1158 0.5818  4.0725  2.7189 4.0725  2.7189 0.000000       0.000000  
1 1 1 21 0  5  o 3.3030  2.3353 -0.5678 0.5796  -0.5678 0.5796  -0.5678 0.5796  3.3030  2.3353 3.3030  2.3353 0.000000       0.000000  
1 1 1 21 0  6  o 6.4573  3.4070 0.6415  0.5801  0.6415  0.5801  0.6415  0.5801  6.4573  3.4070 6.4573  3.4070 0.000000       0.000000  
1 1 1 21 0  7  o 7.0395  3.5042 0.7696  0.5930  0.7696  0.5930  0.7696  0.5930  7.0395  3.5042 7.0395  3.5042 0.000000       0.000000  
1 1 1 21 0  8  o 28.950  1.2137 8.4783  0.7000  8.4783  0.7000  8.4783  0.7000  28.950  1.2137 28.950  1.2137 0.000000       0.000000  
1 1 1 21 0  9  o 5.9394  3.3462 0.5171  0.5976  0.5171  0.5976  0.5171  0.5976  5.9394  3.3462 5.9394  3.3462 0.000000       0.000000  
1 1 1 21 0  10 o 7.4712  3.5894 0.8675  0.6148  0.8675  0.6148  0.8675  0.6148  7.4712  3.5894 7.4712  3.5894 0.000000       0.000000  
1 1 1 21 0  11 o 11.962  3.0446 1.7288  0.6288  1.7288  0.6288  1.7288  0.6288  11.962  3.0446 11.962  3.0446 0.000000       0.000000  
1 1 1 21 0  12 o 16.121  2.0529 2.7768  0.6446  2.7768  0.6446  2.7768  0.6446  16.121  2.0529 16.121  2.0529 0.000000       0.000000  
1 1 1 21 0  13 o 15.520  2.1654 2.5420  0.6565  2.5420  0.6565  2.5420  0.6565  15.520  2.1654 15.520  2.1654 0.000000       0.000000  
1 1 1 21 0  14 o 18.922  2.1231 3.8143  0.7860  3.8143  0.7860  3.8143  0.7860  18.922  2.1231 18.922  2.1231 0.000000       0.000000  
1 1 1 21 0  15 o 15.977  2.0967 2.6822  0.6676  2.6822  0.6676  2.6822  0.6676  15.977  2.0967 15.977  2.0967 0.000000       0.000000  
1 1 1 21 0  16 o 6.8232  3.5666 0.7594  0.6311  0.7594  0.6311  0.7594  0.6311  6.8232  3.5666 6.8232  3.5666 0.000000       0.000000  
1 1 1 21 0  17 o 30.924  1.4846 9.7941  0.9137  9.7941  0.9137  9.7941  0.9137  30.924  1.4846 30.924  1.4846 0.000000       0.000000  
1 1 1 21 0  18 o 4.1827  2.9420 -0.6732 0.8934  -0.6732 0.8934  -0.6732 0.8934  4.1827  2.9420 4.1827  2.9420 0.000000       0.000000  
1 1 1 21 0  19 o 4.1444  2.8524 -0.3133 0.7348  -0.3133 0.7348  -0.3133 0.7348  4.1444  2.8524 4.1444  2.8524 0.000000       0.000000  
1 1 1 21 0  20 o 5.3094  3.2597 0.3534  0.6523  0.3534  0.6523  0.3534  0.6523  5.3094  3.2597 5.3094  3.2597 0.000000       0.000000  
1 1 1 21 0  21 o 3.6832  2.5639 -0.4001 0.6441  -0.4001 0.6441  -0.4001 0.6441  3.6832  2.5639 3.6832  2.5639 0.000000       0.000000  
1 1 1 21 0  22 o 5.1396  3.1709 0.3435  0.6232  0.3435  0.6232  0.3435  0.6232  5.1396  3.1709 5.1396  3.1709 0.000000       0.000000  
1 1 1 21 0  23 o 5.5056  3.3291 0.4508  0.6584  0.4508  0.6584  0.4508  0.6584  5.5056  3.3291 5.5056  3.3291 0.000000       0.000000  
1 1 1 21 0  24 o 6.9184  3.6274 0.8636  0.6544  0.8636  0.6544  0.8636  0.6544  6.9184  3.6274 6.9184  3.6274 0.000000       0.000000  
1 1 1 21 0  25 o 4.4466  2.9559 0.0536  0.6703  0.0536  0.6703  0.0536  0.6703  4.4466  2.9559 4.4466  2.9559 0.000000       0.000000  
1 1 1 21 1  0  o 8.0614  3.4747 0.9592  0.5717  0.9592  0.5717  0.9592  0.5717  8.0614  3.4747 8.0614  3.4747 0.000000       0.000000  
1 1 1 21 1  1  o 19.941  1.1190 4.0564  0.4454  4.3768  0.6332  3.7427  0.6266  20.734  1.5270 19.148  1.6361 1.585726       2.237972  
1 1 1 21 1  2  o 8.6774  2.0046 0.7655  0.4134  1.0435  0.5806  0.4795  0.5889  9.7824  2.8153 7.5724  2.8545 2.210001       4.009223  
1 1 1 21 1  3  o 15.439  1.4015 2.4590  0.4324  2.5651  0.6100  2.3518  0.6130  15.785  1.9321 15.092  2.0308 0.6933746      2.803045  
1 1 1 21 1  4  o 20.606  1.0917 4.3311  0.4470  3.7186  0.6234  4.9792  0.6413  19.082  1.6335 22.130  1.4488 -3.048052      2.183485  
1 1 1 21 1  5  o 7.0746  1.9736 0.3381  0.4124  0.2822  0.5808  0.3949  0.5858  6.8858  2.7646 7.2634  2.8175 -0.3776522     3.947283  
1 1 1 21 1  6  o 11.038  1.9189 1.3405  0.4212  1.3765  0.5940  1.3040  0.5973  11.195  2.6839 10.882  2.7433 0.3129864      3.837886  
1 1 1 21 1  7  o 7.5588  2.0066 0.4791  0.4143  0.3503  0.5847  0.6089  0.5870  7.1051  2.8008 8.0124  2.8741 -0.9073668     4.013102  
1 1 1 21 1  8  o 12.282  1.8005 1.6465  0.4278  1.5451  0.6063  1.7472  0.6038  11.867  2.6244 12.698  2.4658 -0.8307295     3.601051  
1 1 1 21 1  9  o 21.545  1.0879 4.7325  0.4639  5.6973  0.6754  3.8711  0.6382  23.651  1.4279 19.439  1.6417 4.212276       2.175793  
1 1 1 21 1  10 o 6.1691  1.8694 0.0054  0.4195  -0.2142 0.5981  0.2181  0.5885  5.6477  2.5372 6.6905  2.7461 -1.042775      3.738786  
1 1 1 21 1  11 o 5.8072  1.8293 -0.1640 0.4293  -0.0834 0.6149  -0.2406 0.5996  6.0201  2.6474 5.5943  2.5252 0.4258194      3.658600  
1 1 1 21 1  12 o 16.839  1.3905 2.9667  0.4615  3.5609  0.6575  2.3896  0.6480  18.573  1.7700 15.105  2.1450 3.468422       2.781019  
1 1 1 21 1  13 o 14.539  1.5905 2.2361  0.4623  2.1730  0.6568  2.2980  0.6507  14.320  2.2932 14.758  2.2047 -0.4377613     3.181079  
1 1 1 21 1  14 o 10.896  2.0495 1.3629  0.4544  1.2966  0.6349  1.4326  0.6508  10.625  2.9052 11.166  2.8917 -0.5418272     4.099015  
1 1 1 21 1  15 o 18.998  1.2879 3.7893  0.4889  3.9756  0.6930  3.6047  0.6899  19.484  1.7784 18.512  1.8634 0.9718132      2.575873  
1 1 1 21 1  16 o 12.918  1.9933 1.9354  0.4982  1.9703  0.6668  1.8912  0.7494  13.167  2.6251 12.668  3.0003 0.4994421      3.986583  
1 1 1 21 1  17 o 7.4953  2.1776 0.3643  0.5287  0.5792  0.7553  0.1580  0.7402  8.0570  3.1810 6.9336  2.9749 1.123474       4.355298  
1 1 1 21 1  18 o 9.3650  2.3252 0.8718  0.5345  1.6256  0.9076  0.4715  0.6613  11.296  3.5840 7.4341  2.9634 3.861767       4.650456  
1 1 1 21 1  19 o 13.923  2.0361 2.2833  0.5587  2.7128  0.8010  1.8764  0.7796  15.501  2.5835 12.344  3.1477 3.157713       4.072143  
1 1 1 21 1  20 o 9.8990  2.1495 1.1904  0.4773  1.4763  0.6745  0.9037  0.6755  11.000  2.9886 8.7976  3.0904 2.202716       4.299095  
1 1 1 21 1  21 o 8.5087  2.1611 0.8138  0.4551  0.6470  0.5696  1.1085  0.7571  7.6559  2.8227 9.3615  3.2733 -1.705655      4.322263  
1 1 1 21 1  22 o 8.1164  2.0944 0.7815  0.4627  1.0172  0.5822  0.3775  0.7623  9.0386  2.8707 7.1942  3.0504 1.844429       4.188810  
1 1 1 21 1  23 o 6.4213  1.9260 0.1852  0.4350  -0.0830 0.5804  0.5288  0.6570  5.5243  2.4896 7.3184  2.9395 -1.794036      3.852075  
1 1 1 21 1  24 o 9.0017  2.2025 1.0861  0.4843  1.1325  0.6798  1.0382  0.6900  9.1760  3.1083 8.8273  3.1212 0.3487253      4.404958  
1 1 1 21 1  25 o 5.9690  1.8944 0.0411  0.4713  0.1105  0.6593  -0.0314 0.6739  6.0892  2.7023 5.8489  2.6556 0.2403011      3.788797  
1 1 1 21 2  0  o 4.2257  2.7785 -0.0282 0.5712  -0.0282 0.5712  -0.0282 0.5712  4.2257  2.7785 4.2257  2.7785 0.000000       0.000000  
1 1 1 21 2  1  o 18.503  1.1846 3.5064  0.4370  3.1986  0.6189  3.8124  0.6171  17.673  1.7510 19.333  1.5960 -1.659962      2.369226  
1 1 1 21 2  2  o 18.231  1.1969 3.4010  0.4353  3.7127  0.6200  3.0982  0.6112  19.071  1.6256 17.391  1.7571 1.679573       2.393763  
1 1 1 21 2  3  o 16.553  1.3027 2.8081  0.4302  3.0950  0.6223  2.5456  0.5954  17.373  1.7910 15.733  1.8922 1.639965       2.605436  
1 1 1 21 2  4  o 19.680  1.1248 3.9589  0.4397  3.3970  0.6150  4.5466  0.6289  18.224  1.6874 21.136  1.4877 -2.911959      2.249527  
1 1 1 21 2  5  o 15.945  1.3463 2.6156  0.4279  2.9070  0.6151  2.3422  0.5957  16.823  1.8280 15.067  1.9770 1.756273       2.692575  
1 1 1 21 2  6  o 15.722  1.3480 2.5462  0.4238  2.6153  0.6004  2.4776  0.5982  15.940  1.8832 15.504  1.9293 0.4360542      2.696054  
1 1 1 21 2  7  o 8.6774  1.8586 0.6817  0.4123  1.4093  0.5905  -0.0106 0.5760  11.327  2.6508 6.0275  2.6059 5.299711       3.717198  
1 1 1 21 2  8  o 17.391  1.2805 3.1219  0.4382  3.8525  0.6325  2.4475  0.6077  19.401  1.6300 15.382  1.9753 4.019650       2.561025  
1 1 1 21 2  9  o 11.703  1.8577 1.5070  0.4259  1.7740  0.6098  1.2526  0.5952  12.780  2.4742 10.627  2.7718 2.152562       3.715450  
1 1 1 21 2  10 o 6.8584  1.8992 0.1686  0.4203  0.7158  0.6000  -0.3588 0.5890  8.4076  2.9165 5.3091  2.4334 3.098564       3.798378  
1 1 1 21 2  11 o 23.634  1.0044 5.6961  0.4747  5.6169  0.6708  5.7756  0.6719  23.466  1.4292 23.801  1.4115 -0.3348370     2.008738  
1 1 1 21 2  12 o 7.4160  2.0172 0.4280  0.4289  0.2298  0.6066  0.6262  0.6066  6.7726  2.7854 8.0594  2.9187 -1.286771      4.034492  
1 1 1 21 2  13 o 24.809  0.9954 6.2960  0.4934  6.6781  0.7027  5.9246  0.6929  25.564  1.3744 24.054  1.4402 1.510744       1.990789  
1 1 1 21 2  14 o 7.1911  2.0302 0.3803  0.4398  0.3718  0.6225  0.3887  0.6215  7.1668  2.8684 7.2153  2.8738 -0.4850864E-01 4.060352  
1 1 1 21 2  15 o 7.5519  2.0372 0.2768  0.4739  -0.3166 0.6268  1.0683  0.7239  5.4841  2.5122 9.6197  3.2077 -4.135618      4.074366  
1 1 1 21 2  16 o 6.6993  2.0438 0.0092  0.5202  0.4323  0.7313  -0.4241 0.7401  7.5917  3.0797 5.8068  2.6878 1.784899       4.087636  
1 1 1 21 2  17 o 9.1849  2.2053 0.9676  0.4919  0.7328  0.7456  1.1485  0.6545  8.4862  3.2082 9.8836  3.0268 -1.397416      4.410649  
1 1 1 21 2  18 o 11.577  2.0287 1.5960  0.4679  1.6191  0.6615  1.5728  0.6620  11.672  2.8536 11.483  2.8843 0.1890335      4.057342  
1 1 1 21 2  19 o 10.508  2.2565 1.3393  0.5386  0.8625  0.7481  1.8525  0.7761  8.7518  3.2335 12.264  3.1483 -3.512618      4.512980  
1 1 1 21 2  20 o 12.661  2.0930 2.0692  0.5217  2.3853  0.6390  1.4375  0.9034  14.764  2.1641 10.559  3.5832 4.204897       4.185987  
1 1 1 21 2  21 o 7.3612  2.0758 0.4446  0.4493  0.2239  0.5624  0.8343  0.7472  6.2616  2.6358 8.4607  3.2077 -2.199115      4.151672  
1 1 1 21 2  22 o 6.7634  1.9870 0.3009  0.4691  0.6146  0.5868  -0.2541 0.7805  7.5094  2.8440 6.0173  2.7756 1.492083       3.973961  
1 1 1 21 2  23 o 11.037  2.0522 1.7695  0.5178  2.1813  0.6064  0.6607  0.9950  13.898  2.1817 8.1755  3.4765 5.722212       4.104370  
1 1 1 21 2  24 o 7.3706  1.9752 0.4251  0.4430  -0.1437 0.5846  1.1926  0.6790  5.3476  2.4400 9.3936  3.1066 -4.046011      3.950304  
1 1 1 21 2  25 o 10.837  2.0795 1.6143  0.4961  2.2021  0.6890  0.9817  0.7148  13.174  2.7079 8.5004  3.1566 4.673436       4.158956  
1 1 1 21 3  0  o 3.1279  2.2342 -0.6748 0.5698  -0.6748 0.5698  -0.6748 0.5698  3.1279  2.2342 3.1279  2.2342 0.000000       0.000000  
1 1 1 21 3  1  o 21.293  1.0567 4.6010  0.4474  5.3225  0.6509  3.9550  0.6159  22.888  1.4219 19.697  1.5635 3.190632       2.113376  
1 1 1 21 3  2  o 34.215  0.7582 11.814  0.5187  11.559  0.7326  12.071  0.7346  33.842  1.0824 34.588  1.0619 -0.7462463     1.516312  
1 1 1 21 3  3  o 15.877  1.3531 2.6003  0.4286  2.4804  0.6180  2.7113  0.5949  15.505  1.9930 16.249  1.8306 -0.7446976     2.706131  
1 1 1 21 3  4  o 10.368  1.9402 1.1811  0.4086  1.1646  0.5802  1.1973  0.5756  10.296  2.7605 10.440  2.7273 -0.1438484     3.880482  
1 1 1 21 3  5  o 22.641  0.9971 5.2111  0.4513  5.3732  0.6382  5.0490  0.6383  22.999  1.3875 22.283  1.4322 0.7158394      1.994103  
1 1 1 21 3  6  o 9.6540  2.0339 0.8853  0.4532  1.6438  0.7071  0.3566  0.5903  12.161  2.9363 7.1472  2.8152 5.013610       4.067820  
1 1 1 21 3  7  o 5.1492  1.7006 -0.5692 0.4420  -1.0275 0.6918  -0.2532 0.5745  4.8446  2.3421 5.4538  2.4663 -0.6092138     3.401143  
1 1 1 21 3  8  o 6.7802  1.9285 -0.0822 0.4449  0.7818  0.6978  -0.6739 0.5775  8.8533  3.1379 4.7071  2.2426 4.146194       3.856927  
1 1 1 21 3  9  o 22.289  1.1284 4.9770  0.4958  5.7274  0.7866  4.4823  0.6386  23.631  1.6643 20.947  1.5244 2.683401       2.256885  
1 1 1 21 3  10 o 11.786  1.9785 1.4901  0.4573  1.9733  0.7187  1.1613  0.5928  13.350  2.7832 10.223  2.8127 3.126785       3.956949  
1 1 1 21 3  11 o 16.771  1.4625 2.8725  0.4846  3.3304  0.7614  2.5609  0.6282  17.849  2.1328 15.693  2.0017 2.156766       2.924988  
1 1 1 21 3  12 o 6.9905  1.9212 0.1980  0.4300  -0.3604 0.6025  0.7773  0.6137  5.3571  2.4578 8.6239  2.9535 -3.266795      3.842373  
1 1 1 21 3  13 o 9.4884  2.0751 1.0079  0.4366  0.8744  0.6243  1.1358  0.6109  8.9616  2.9789 10.015  2.8896 -1.053504      4.150127  
1 1 1 21 3  14 o 8.2340  2.1408 0.6825  0.4641  0.7479  0.6139  0.5951  0.7092  8.3971  2.9464 8.0710  3.1065 0.3261032      4.281508  
1 1 1 21 3  15 o 10.453  2.1985 1.2872  0.5106  1.6673  0.7183  0.8990  0.7260  11.888  3.0154 9.0186  3.2003 2.869647       4.397080  
1 1 1 21 3  16 o 15.431  1.6841 2.6441  0.5000  2.3769  0.7408  2.8678  0.6777  14.469  2.6593 16.392  2.0670 -1.923041      3.368105  
1 1 1 21 3  17 o 5.6336  1.8110 -0.2471 0.4488  -0.1363 0.6264  -0.3640 0.6433  5.8134  2.6044 5.4538  2.5173 0.3595400      3.622087  
1 1 1 21 3  18 o 11.878  1.8654 1.6117  0.4285  1.4043  0.5612  1.9014  0.6633  10.984  2.5931 12.771  2.6823 -1.786400      3.730850  
1 1 1 21 3  19 o 7.4009  2.0787 0.4805  0.4473  0.4797  0.5564  0.4820  0.7521  7.1500  2.7516 7.6518  3.1165 -0.5018291     4.157410  
1 1 1 21 3  20 o 6.6241  2.0658 0.0813  0.5162  0.2026  0.6217  -0.1877 0.9263  6.4911  2.7537 6.7571  3.0801 -0.2660637     4.131542  
1 1 1 21 3  21 o 5.8109  2.5546 0.0400  0.5722  0.0400  0.5722  ?       ?       5.8109  2.5546 ?       ?      ?              ?         
1 1 1 21 3  22 o 9.6460  2.2198 1.1897  0.4800  1.1858  0.5921  1.1974  0.8198  9.7455  2.8557 9.5466  3.3993 0.1988926      4.439620  
1 1 1 21 3  23 f 10.755  2.2001 1.4402  0.4806  1.2045  0.5905  1.9025  0.8271  9.7242  2.8526 11.786  3.3503 -2.061677      4.400188  
1 1 1 21 3  24 o 8.6542  2.2220 0.9773  0.4823  0.9527  0.5907  1.0266  0.8357  8.5793  2.8974 8.7291  3.3695 -0.1498079     4.443927  
1 1 1 21 3  25 o 6.0602  1.8927 0.1399  0.4447  0.0983  0.5857  0.1966  0.6834  5.8013  2.5643 6.3191  2.7845 -0.5178008     3.785403  
1 1 1 21 4  0  o 10.857  3.1077 1.4683  0.5843  1.4683  0.5843  1.4683  0.5843  10.857  3.1077 10.857  3.1077 0.000000       0.000000  
1 1 1 21 4  1  o 19.048  1.3285 3.9457  0.4756  2.8096  0.7336  4.7693  0.6246  16.437  2.2316 21.659  1.4420 -5.222061      2.656927  
1 1 1 21 4  2  o 17.780  1.3325 3.2199  0.4696  3.4865  0.7236  3.0259  0.6173  18.387  1.9676 17.173  1.7973 1.214590       2.664928  
1 1 1 21 4  3  o 26.371  1.0537 7.0675  0.5552  7.4688  0.8037  6.7010  0.7679  27.088  1.4835 25.654  1.4967 1.434278       2.107338  
1 1 1 21 4  4  o 7.0913  2.0358 0.1442  0.4798  0.6332  0.6857  -0.3249 0.6717  8.3577  3.0941 5.8250  2.6465 2.532690       4.071548  
1 1 1 21 4  5  o 7.4323  2.0557 0.2386  0.4835  0.8197  0.6938  -0.3098 0.6741  9.0034  3.1350 5.8612  2.6598 3.142145       4.111306  
1 1 1 21 4  6  o 18.203  1.4221 3.4272  0.5176  3.4871  0.7438  3.3710  0.7207  18.353  2.0263 18.054  1.9960 0.2988091      2.844275  
1 1 1 21 4  7  o 12.904  1.8170 1.8282  0.4519  1.9943  0.5926  1.5974  0.6985  13.844  2.1403 11.964  2.9368 1.879233       3.633920  
1 1 1 21 4  8  o 19.098  1.2536 3.6839  0.4744  3.2070  0.6234  4.3405  0.7314  17.658  1.7651 20.538  1.7806 -2.879950      2.507221  
1 1 1 21 4  9  o 19.644  1.2435 3.9812  0.4816  4.0361  0.6331  3.9059  0.7419  19.854  1.5943 19.433  1.9088 0.4208984      2.487031  
1 1 1 21 4  10 f 6.3874  1.9093 0.0060  0.4486  0.4043  0.5905  -0.5378 0.6900  7.2640  2.8265 5.5108  2.5677 1.753241       3.818676  
1 1 1 21 4  11 f 14.601  1.8326 2.2994  0.5240  2.4765  0.7646  2.1427  0.7195  15.255  2.5059 13.947  2.6748 1.308248       3.665230  
1 1 1 21 4  12 o 32.222  1.0929 10.498  0.6920  9.8454  0.8882  11.505  1.1040  31.026  1.4314 33.417  1.6518 -2.390574      2.185736  
1 1 1 21 4  13 o 15.698  2.1341 2.8164  0.6447  2.7116  0.9307  2.9130  0.8939  15.333  3.1432 16.063  2.8876 -0.7304115     4.268280  
1 1 1 21 4  14 o 6.4095  2.0810 -0.5057 0.6184  0.0367  0.8997  -0.9913 0.8513  7.2825  3.2023 5.5365  2.6583 1.745966       4.161927  
1 1 1 21 4  15 o 19.521  1.5750 4.0010  0.5747  4.4145  1.0286  3.8133  0.6930  20.001  2.5713 19.040  1.8197 0.9606476      3.150077  
1 1 1 21 4  16 o 16.469  1.4516 2.8921  0.4775  2.7147  0.6711  3.0741  0.6795  15.930  2.1066 17.008  1.9978 -1.077675      2.903222  
1 1 1 21 4  17 o 5.9699  1.8751 -0.0500 0.4308  -0.0167 0.5324  -0.1130 0.7333  5.6380  2.4715 6.3017  2.8207 -0.6637731     3.750244  
1 1 1 21 4  18 o 15.975  1.6205 2.9226  0.4653  3.1316  0.5770  2.5339  0.7868  17.238  1.6735 14.712  2.7756 2.525858       3.241041  
1 1 1 21 4  19 o 8.1627  2.0167 0.7317  0.4519  1.1097  0.5634  0.0503  0.7565  9.6696  2.7704 6.6557  2.9316 3.013898       4.033495  
1 1 1 21 4  20 o 8.8638  2.2284 0.9218  0.4876  0.8757  0.6204  0.9965  0.7885  8.6173  2.9679 9.1102  3.3249 -0.4929113     4.456820  
1 1 1 21 4  21 o 9.3648  2.3720 1.0682  0.5345  0.9021  0.6460  1.4286  0.9515  8.5704  3.0210 10.159  3.6578 -1.588778      4.744046  
1 1 1 21 4  22 o 20.341  1.3986 4.6468  0.5228  4.8551  0.6382  4.2220  0.9113  21.446  1.4879 19.237  2.3687 2.209433       2.797255  
1 1 1 21 4  23 o 8.0228  2.0820 0.7853  0.4802  1.1147  0.5915  0.1489  0.8222  9.2996  2.8835 6.7459  3.0039 2.553646       4.163926  
1 1 1 21 4  24 o 10.545  2.2274 1.3937  0.4869  1.0615  0.5950  2.0677  0.8473  8.9965  2.9066 12.094  3.3759 -3.097597      4.454786  
1 1 1 21 4  25 o 7.5496  2.1492 0.6869  0.4849  0.7138  0.5893  0.6305  0.8533  7.5469  2.8524 7.5522  3.2157 -0.5239010E-02 4.298422  
1 1 1 21 5  0  o 19.898  2.3839 4.2151  0.9260  4.2151  0.9260  4.2151  0.9260  19.898  2.3839 19.898  2.3839 0.000000       0.000000  
1 1 1 21 5  1  o 25.787  1.2234 6.6655  0.6159  6.1783  0.7785  7.4802  1.0068  24.606  1.5820 26.968  1.8666 -2.362665      2.446805  
1 1 1 21 5  2  o 9.2610  2.1032 0.8755  0.4376  0.6946  0.5650  1.1469  0.6920  8.2981  2.8337 10.224  3.1087 -1.925727      4.206426  
1 1 1 21 5  3  o 15.361  1.3608 2.4298  0.4172  2.2197  0.5805  2.6542  0.5999  14.662  1.9795 16.061  1.8677 -1.398900      2.721541  
1 1 1 21 5  4  o 5.4166  1.7180 -0.2595 0.3944  -0.5192 0.5539  0.0076  0.5616  4.8298  2.2647 6.0034  2.5841 -1.173573      3.435999  
1 1 1 21 5  5  o 13.388  1.6221 1.9218  0.4123  1.2846  0.5687  2.6278  0.5986  10.806  2.6483 15.971  1.8740 -5.164397      3.244232  
1 1 1 21 5  6  o 29.972  0.8147 9.0862  0.4882  8.8031  0.6847  9.3790  0.6963  29.495  1.1608 30.449  1.1434 -0.9547005     1.629324  
1 1 1 21 5  7  o 34.173  0.7654 11.802  0.5231  11.760  0.7326  11.845  0.7470  34.115  1.0738 34.232  1.0911 -0.1173668     1.530869  
1 1 1 21 5  8  o 19.538  1.1164 3.9061  0.4359  4.1027  0.6202  3.7142  0.6128  20.032  1.5481 19.043  1.6089 0.9886398      2.232764  
1 1 1 21 5  9  o 7.3388  1.9759 0.4312  0.4080  0.5956  0.5743  0.2636  0.5798  7.8953  2.8418 6.7823  2.7459 1.112955       3.951702  
1 1 1 21 5  10 o 30.648  0.8164 9.5183  0.5004  9.5627  0.7055  9.4733  0.7099  30.722  1.1481 30.574  1.1610 0.1484299      1.632818  
1 1 1 21 5  11 o 17.248  1.2833 3.0880  0.4407  3.4012  0.6219  2.7721  0.6246  18.161  1.7122 16.335  1.9119 1.826340       2.566513  
1 1 1 21 5  12 o 6.6394  1.9580 0.0261  0.4647  0.5560  0.6633  -0.4848 0.6513  7.9126  3.0158 5.3661  2.4982 2.546533       3.916087  
1 1 1 21 5  13 o 6.4269  1.9573 -0.0490 0.4774  -0.4840 0.6709  0.3972  0.6795  5.4330  2.5317 7.4208  2.9857 -1.987875      3.914555  
1 1 1 21 5  14 o 7.7345  2.0406 0.4426  0.4543  1.0274  0.6816  -0.0250 0.6095  9.4565  3.1125 6.0126  2.6399 3.443930       4.081236  
1 1 1 21 5  15 o 7.7420  2.0753 0.3990  0.4694  -0.0680 0.6129  1.0615  0.7300  5.9149  2.6177 9.5690  3.2211 -3.654053      4.150625  
1 1 1 21 5  16 o 18.132  1.5739 3.5681  0.5663  3.2253  0.8217  3.8784  0.7816  17.197  2.3890 19.068  2.0496 -1.871267      3.147700  
1 1 1 21 5  17 o 8.7813  2.3020 0.8473  0.5377  0.9009  0.7653  0.7950  0.7557  8.9527  3.2748 8.6099  3.2361 0.3427992      4.603973  
1 1 1 21 5  18 f 11.775  2.0634 1.7368  0.4959  2.1211  0.6530  1.2133  0.7623  13.622  2.4893 9.9282  3.2915 3.693968       4.126786  
1 1 1 21 5  19 o 6.9510  2.0345 0.2352  0.4426  0.0147  0.5428  0.6728  0.7646  5.7164  2.5007 8.1855  3.2099 -2.469151      4.069055  
1 1 1 21 5  20 o 6.9065  2.0106 0.0294  0.4581  -0.4498 0.5614  0.9837  0.7922  4.8014  2.2573 9.0116  3.3279 -4.210267      4.021221  
1 1 1 21 5  21 o 12.447  2.3286 1.7659  0.5518  1.2911  0.6499  2.9919  1.0443  10.052  3.0040 14.841  3.5590 -4.788620      4.657244  
1 1 1 21 5  22 o 10.259  2.3294 1.3890  0.5137  1.4067  0.5931  1.3358  1.0279  10.670  2.7593 9.8475  3.7539 0.8225164      4.658877  
1 1 1 21 5  23 o 5.2893  1.7673 -0.3899 0.4693  -0.2926 0.5766  -0.5809 0.8079  5.0427  2.3487 5.5359  2.6414 -0.4931884     3.534647  
1 1 1 21 5  24 o 5.7960  1.8969 -0.1832 0.4846  -0.2738 0.5885  0.0077  0.8540  5.0995  2.3743 6.4926  2.9589 -1.393092      3.793719  
1 1 1 21 5  25 o 6.7565  2.0558 0.3548  0.5282  0.6827  0.6650  -0.2059 0.8695  7.4482  2.9707 6.0647  2.8426 1.383578       4.111589  
1 1 1 21 6  0  o 5.4640  3.3072 0.3444  0.6512  0.3444  0.6512  0.3444  0.6512  5.4640  3.3072 5.4640  3.3072 0.000000       0.000000  
1 1 1 21 6  1  o 17.165  1.4326 3.0676  0.4864  2.5587  0.6875  3.5774  0.6881  15.681  2.1922 18.648  1.8450 -2.967024      2.865260  
1 1 1 21 6  2  o 13.522  1.7902 1.9657  0.4713  1.6276  0.6611  2.3152  0.6722  12.147  2.7801 14.897  2.2561 -2.750318      3.580316  
1 1 1 21 6  3  o 43.624  0.7321 19.177  0.6310  19.020  0.8288  19.394  0.9731  43.442  0.9539 43.806  1.1107 -0.3646088     1.464104  
1 1 1 21 6  4  o 5.9829  1.8268 -0.0041 0.3993  0.0000  0.5586  -0.0084 0.5709  5.9627  2.5719 6.0030  2.5949 -0.4029799E-01 3.653514  
1 1 1 21 6  5  o 30.230  0.9051 9.4972  0.5308  10.467  0.6957  8.1456  0.8213  32.185  1.0807 28.275  1.4523 3.910276       1.810277  
1 1 1 21 6  6  o 7.3105  1.9729 0.4348  0.4016  0.3925  0.5685  0.4770  0.5675  7.1638  2.7762 7.4573  2.8040 -0.2934866     3.945791  
1 1 1 21 6  7  o 23.728  0.9543 5.7302  0.4521  6.1230  0.6412  5.3417  0.6376  24.550  1.3059 22.906  1.3918 1.644012       1.908535  
1 1 1 21 6  8  o 8.6959  2.0198 0.8004  0.4067  0.8640  0.5694  0.7341  0.5812  8.9505  2.8386 8.4413  2.8741 0.5092621      4.039551  
1 1 1 21 6  9  o 22.467  0.9917 5.1577  0.4439  5.6647  0.6280  4.6512  0.6277  23.595  1.3308 21.340  1.4706 2.255358       1.983386  
1 1 1 21 6  10 o 8.7772  2.0016 0.8130  0.4296  1.1831  0.5753  0.3466  0.6458  10.294  2.7438 7.2602  2.9151 3.033861       4.003255  
1 1 1 21 6  11 o 5.5771  1.8045 -0.3440 0.4535  -0.2278 0.6276  -0.4711 0.6561  5.7315  2.5856 5.4227  2.5179 0.3087912      3.608985  
1 1 1 21 6  12 o 13.044  1.7748 1.9167  0.4461  1.4816  0.6593  2.2840  0.6058  11.368  2.8923 14.720  2.0578 -3.352075      3.549600  
1 1 1 21 6  13 o 9.6476  1.9988 1.0632  0.4246  1.3828  0.5971  0.7361  0.6040  10.980  2.7278 8.3157  2.9223 2.663857       3.997555  
1 1 1 21 6  14 o 21.219  1.0100 4.5839  0.4230  4.2837  0.5486  5.0242  0.6644  20.411  1.3439 22.027  1.5081 -1.615694      2.020034  
1 1 1 21 6  15 o 16.965  1.3779 2.9426  0.4442  2.7203  0.5411  3.4023  0.7782  16.141  1.6760 17.788  2.1874 -1.647446      2.755728  
1 1 1 21 6  16 o 6.4845  1.8341 0.1471  0.4256  0.6636  0.5217  -0.8805 0.7358  7.8493  2.7198 5.1196  2.4613 2.729773       3.668157  
1 1 1 21 6  17 o 7.7289  2.0943 0.5882  0.4373  0.6053  0.5324  0.5528  0.7669  7.5707  2.7350 7.8871  3.1725 -0.3163753     4.188633  
1 1 1 21 6  18 o 7.7653  2.1337 0.4324  0.4893  0.0226  0.6286  1.0629  0.7796  6.1126  2.6824 9.4179  3.3189 -3.305243      4.267322  
1 1 1 21 6  19 o 9.8979  2.2861 1.1661  0.5548  1.7590  0.7973  0.6098  0.7723  11.800  3.2686 7.9952  3.1971 3.805223       4.572208  
1 1 1 21 6  20 o 11.107  2.3809 1.6381  0.5743  1.6549  0.8286  1.6225  0.7966  11.129  3.4052 11.085  3.3284 0.4380322E-01  4.761743  
1 1 1 21 6  21 o 8.8750  2.2394 0.8830  0.5009  0.5323  0.6342  1.4644  0.8165  7.3263  2.9077 10.424  3.4067 -3.097355      4.478823  
1 1 1 21 6  22 o 10.509  2.4010 1.2895  0.5449  0.8736  0.6479  2.2952  1.0074  8.4108  3.0192 12.608  3.7342 -4.197299      4.802053  
1 1 1 21 6  23 o 7.4544  2.1872 0.5486  0.5193  0.4676  0.6517  0.6894  0.8594  7.0112  2.8859 7.8975  3.2874 -0.8863754     4.374424  
1 1 1 21 6  24 o 6.1250  2.0018 -0.0775 0.5490  0.1181  0.6398  -0.6235 1.0690  6.0486  2.6760 6.2014  2.9779 -0.1528077     4.003584  
1 1 1 21 7  0  o 3.2012  2.2583 -0.5026 0.5341  -0.5026 0.5341  -0.5026 0.5341  3.2012  2.2583 3.2012  2.2583 0.000000       0.000000  
1 1 1 21 7  1  o 19.046  1.0804 3.7008  0.4115  3.7991  0.5878  3.6064  0.5762  19.295  1.5231 18.797  1.5326 0.4981136      2.160726  
1 1 1 21 7  2  o 5.9183  1.8318 -0.1353 0.4122  0.1604  0.6440  -0.3405 0.5364  6.7760  2.8348 5.0605  2.3207 1.715448       3.663551  
1 1 1 21 7  3  o 19.881  1.2616 4.1006  0.4919  3.1648  0.6891  5.0724  0.7022  17.488  1.9703 22.275  1.5763 -4.787172      2.523231  
1 1 1 21 7  4  o 16.744  1.4367 2.9324  0.4726  3.5780  0.6731  2.3047  0.6638  18.641  1.8056 14.847  2.2353 3.793658       2.873403  
1 1 1 21 7  5  o 10.532  1.8628 1.2243  0.3932  1.0563  0.5540  1.3948  0.5581  9.7874  2.7290 11.277  2.5363 -1.489209      3.725594  
1 1 1 21 7  6  o 8.7381  1.9442 0.8019  0.3894  0.5449  0.5448  1.0703  0.5568  7.6332  2.7658 9.8431  2.7330 -2.209936      3.888351  
1 1 1 21 7  7  o 9.5119  1.9453 0.9980  0.3924  1.0934  0.5465  0.8964  0.5639  9.9426  2.6851 9.0811  2.8154 0.8614378      3.890519  
1 1 1 21 7  8  o 6.6157  1.9206 0.2131  0.4090  0.3327  0.5402  0.0524  0.6260  6.8405  2.6934 6.3909  2.7388 0.4495468      3.841249  
1 1 1 21 7  9  o 12.830  1.7982 1.8270  0.4483  2.2128  0.6161  1.3930  0.6535  14.541  2.1185 11.119  2.9063 3.421621       3.596430  
1 1 1 21 7  10 o 24.764  1.0314 6.2945  0.5093  6.5635  0.7039  5.9989  0.7378  25.348  1.3885 24.180  1.5256 1.167648       2.062858  
1 1 1 21 7  11 o 6.3970  1.9219 0.1075  0.4290  0.1739  0.6234  0.0478  0.5912  6.6317  2.7825 6.1623  2.6518 0.4693255      3.843785  
1 1 1 21 7  12 o 12.857  1.6586 1.8031  0.4159  1.5525  0.5763  2.0757  0.6010  11.754  2.5240 13.961  2.1524 -2.206392      3.317132  
1 1 1 21 7  13 o 5.5744  1.7477 -0.1175 0.3981  0.1770  0.4793  -0.7726 0.7150  5.9660  2.4675 5.1827  2.4758 0.7832847      3.495418  
1 1 1 21 7  14 o 8.5828  1.9666 0.8611  0.4091  1.1055  0.4927  0.3187  0.7342  9.8578  2.4956 7.3078  3.0400 2.550007       3.933154  
1 1 1 21 7  15 o 9.9339  2.0886 1.1200  0.4210  1.0655  0.5043  1.2453  0.7649  9.6505  2.5674 10.217  3.2951 -0.5667925     4.177217  
1 1 1 21 7  16 o 6.4952  1.9418 0.2067  0.4178  0.2850  0.5048  0.0363  0.7444  6.3672  2.5686 6.6232  2.9127 -0.2560534     3.883523  
1 1 1 21 7  17 o 11.198  1.9634 1.5618  0.4372  1.7509  0.5266  1.1424  0.7841  12.715  2.0707 9.6814  3.3364 3.034012       3.926784  
1 1 1 21 7  18 o 7.1430  2.0395 0.2954  0.4278  0.0678  0.5161  0.7947  0.7645  5.7342  2.4728 8.5519  3.2439 -2.817658      4.078929  
1 1 1 21 7  19 o 6.8220  2.0166 0.1980  0.4415  -0.0428 0.5402  0.6822  0.7661  5.5227  2.4492 8.1213  3.2045 -2.598576      4.033272  
1 1 1 21 7  20 o 10.206  2.2451 1.3103  0.5052  1.0259  0.6556  1.7259  0.7926  9.0183  3.0526 11.394  3.2929 -2.375326      4.490166  
1 1 1 21 7  21 o 6.8423  2.1640 0.0393  0.6202  -0.3884 0.9477  0.3598  0.8203  6.3793  2.9860 7.3052  3.1329 -0.9259758     4.327988  
1 1 1 21 7  22 o 11.392  2.8334 2.1187  0.8113  2.2369  0.9601  1.8234  1.5175  12.412  3.6361 10.373  4.3464 2.038066       5.666787  
1 1 1 21 7  23 o 8.9831  2.6403 0.7488  0.5737  0.4997  0.6187  2.2788  1.5333  7.0211  2.8390 10.945  4.4525 -3.924038      5.280564  
1 1 1 21 7  24 o 7.1338  2.1171 0.4917  0.4800  0.3992  0.5790  0.6951  0.8583  6.5474  2.7102 7.7201  3.2533 -1.172675      4.234259  
1 1 1 21 8  0  o 15.180  1.8807 2.4446  0.5566  2.4446  0.5566  2.4446  0.5566  15.180  1.8807 15.180  1.8807 0.000000       0.000000  
1 1 1 21 8  1  o 7.6920  1.9407 0.5632  0.3789  0.4666  0.5389  0.6576  0.5330  7.3285  2.7369 8.0555  2.7522 -0.7269092     3.881442  
1 1 1 21 8  2  o 30.927  0.7520 9.6497  0.4640  10.627  0.6698  8.7474  0.6435  32.440  1.0324 29.414  1.0938 3.026283       1.504087  
1 1 1 21 8  3  o 7.9563  1.9530 0.6318  0.3806  0.6055  0.5463  0.6566  0.5306  7.8695  2.7776 8.0430  2.7462 -0.1735358     3.905941  
1 1 1 21 8  4  o 21.277  1.0543 4.5792  0.4450  4.9506  0.6831  4.3053  0.5866  22.002  1.5524 20.553  1.4269 1.448610       2.108596  
1 1 1 21 8  5  o 9.4828  2.0408 0.9607  0.4448  1.3805  0.6276  0.5369  0.6306  11.126  2.8164 7.8396  2.9542 3.286330       4.081574  
1 1 1 21 8  6  o 8.5053  1.6241 0.6096  0.3960  1.5829  0.5327  -0.5923 0.5920  12.105  2.2838 4.9058  2.3098 7.198973       3.248213  
1 1 1 21 8  7  o 6.6184  1.9214 0.1928  0.4101  0.0317  0.5613  0.3773  0.6008  6.0319  2.5894 7.2049  2.8393 -1.172991      3.842747  
1 1 1 21 8  8  o 12.552  1.7448 1.7905  0.4246  2.4969  0.5879  1.0202  0.6139  15.512  1.8950 9.5922  2.9302 5.919620       3.489545  
1 1 1 21 8  9  o 5.8262  1.8043 -0.0518 0.4008  -0.0847 0.5706  -0.0196 0.5631  5.7668  2.5424 5.8856  2.5610 -0.1187530     3.608652  
1 1 1 21 8  10 o 11.205  1.7656 1.3609  0.3997  0.9112  0.5425  1.8950  0.5912  9.0433  2.7530 13.367  2.2115 -4.323433      3.531218  
1 1 1 21 8  11 o 8.1682  2.0419 0.6263  0.3787  0.5210  0.4411  0.9212  0.7382  7.1625  2.4991 9.1739  3.2298 -2.011483      4.083786  
1 1 1 21 8  12 o 6.8513  1.9493 0.3446  0.3839  0.3875  0.4517  0.2327  0.7286  6.6091  2.4974 7.0935  2.9937 -0.4844036     3.898584  
1 1 1 21 8  13 o 7.2431  1.9447 0.4907  0.3895  0.6435  0.4624  0.1180  0.7223  7.7042  2.5637 6.7820  2.9249 0.9222112      3.889431  
1 1 1 21 8  14 o 12.081  1.8705 1.6686  0.4120  1.7031  0.4893  1.5847  0.7638  12.684  1.9288 11.478  3.2055 1.205389       3.741045  
1 1 1 21 8  15 f 16.094  1.5544 2.9406  0.4258  3.1012  0.5065  2.5538  0.7862  17.296  1.4642 14.893  2.7424 2.403199       3.108765  
1 1 1 21 8  16 o 6.4772  1.9495 0.1456  0.4119  0.0358  0.4953  0.3916  0.7418  5.5573  2.4098 7.3971  3.0651 -1.839825      3.898963  
1 1 1 21 8  17 o 7.1297  2.0331 0.4119  0.4268  0.4352  0.5145  0.3606  0.7641  6.8827  2.6466 7.3768  3.0871 -0.4941072     4.066279  
1 1 1 21 8  18 f 11.753  2.0506 1.6409  0.4584  1.5789  0.5592  1.7679  0.8002  11.685  2.4692 11.821  3.2745 -0.1359768     4.101192  
1 1 1 21 8  19 o 14.855  2.0522 2.8790  0.5060  3.0853  0.5848  2.2652  1.0087  16.967  1.7235 12.743  3.7251 4.224183       4.104480  
1 1 1 21 8  20 o 11.656  2.1848 1.8341  0.4997  1.9575  0.5824  1.4899  0.9729  12.998  2.3243 10.314  3.7001 2.684662       4.369573  
1 1 1 21 8  21 o 7.1527  2.1716 0.3298  0.4794  0.2626  0.5436  0.5653  1.0171  6.2523  2.6094 8.0531  3.4719 -1.800762      4.343183  
1 1 1 21 8  22 o 6.3090  2.0212 -0.0045 0.5526  0.1107  0.7380  -0.1516 0.8339  6.3965  2.8472 6.2215  2.8695 0.1749864      4.042323  
1 1 1 21 8  23 o 7.5644  2.3832 0.4151  0.7333  0.1631  1.0189  0.6858  1.0562  7.1017  3.2353 8.0271  3.5001 -0.9254560     4.766326  
1 1 1 21 9  0  o 19.555  1.4410 3.9231  0.5575  3.9231  0.5575  3.9231  0.5575  19.555  1.4410 19.555  1.4410 0.000000       0.000000  
1 1 1 21 9  1  f 12.614  1.5377 1.6859  0.3794  1.7764  0.5378  1.5963  0.5354  13.067  2.0580 12.162  2.2853 0.9048157      3.075374  
1 1 1 21 9  2  o 13.585  1.4611 1.9139  0.3951  1.8502  0.5300  1.9935  0.5927  13.352  1.9848 13.818  2.1446 -0.4652185     2.922122  
1 1 1 21 9  3  o 10.049  1.6051 0.9560  0.3806  0.0706  0.5066  2.1032  0.5767  5.8760  2.4889 14.222  2.0273 -8.346310      3.210101  
1 1 1 21 9  4  o 8.1151  1.9835 0.6664  0.3926  0.7022  0.5461  0.6282  0.5649  8.2441  2.7861 7.9861  2.8239 0.2579865      3.966941  
1 1 1 21 9  5  o 10.072  2.0362 1.1399  0.4318  1.0037  0.6547  1.2447  0.5743  9.5674  3.0449 10.577  2.7043 -1.009871      4.072418  
1 1 1 21 9  6  o 9.8614  2.1549 1.0806  0.4673  1.0599  0.6460  1.1034  0.6768  9.7704  3.0103 9.9523  3.0842 -0.1819744     4.309775  
1 1 1 21 9  7  o 17.145  1.1695 3.0273  0.3993  3.3945  0.5721  2.6784  0.5576  18.182  1.5733 16.107  1.7309 2.075359       2.339101  
1 1 1 21 9  8  o 5.1575  1.6373 -0.2889 0.3596  -0.5939 0.4815  0.0957  0.5406  4.2394  2.0267 6.0755  2.5721 -1.836100      3.274661  
1 1 1 21 9  9  o 18.193  1.0799 3.3529  0.3896  2.8609  0.5165  4.0024  0.5934  16.662  1.5499 19.725  1.5043 -3.062632      2.159888  
1 1 1 21 9  10 o 9.3416  1.9829 0.8784  0.3549  0.7556  0.4063  1.2744  0.7294  8.2526  2.3486 10.431  3.1955 -2.177887      3.965739  
1 1 1 21 9  11 o 26.273  0.9327 7.2027  0.4201  7.3227  0.4856  6.8460  0.8374  26.894  0.9028 25.651  1.6323 1.243479       1.865341  
1 1 1 21 9  12 o 19.252  1.1609 3.7124  0.3907  3.5579  0.4500  4.1858  0.7876  18.650  1.2065 19.853  1.9836 -1.203617      2.321730  
1 1 1 21 9  13 o 15.954  1.5270 2.8906  0.3919  3.0262  0.4529  2.4863  0.7822  17.163  1.3194 14.746  2.7544 2.416453       3.054047  
1 1 1 21 9  14 o 14.647  1.7817 2.2057  0.4298  2.0409  0.4859  2.7979  0.9212  13.937  1.7431 15.356  3.1080 -1.418939      3.563453  
1 1 1 21 9  15 o 6.0671  1.8691 0.0705  0.4109  0.2047  0.4873  -0.2592 0.7641  6.0233  2.4894 6.1109  2.7887 -0.8756590E-01 3.738211  
1 1 1 21 9  16 o 13.141  2.0298 1.8324  0.4504  1.6611  0.5080  2.4617  0.9739  12.396  2.0491 13.886  3.5046 -1.489952      4.059639  
1 1 1 21 9  17 o 6.6838  2.0631 -0.2661 0.4513  -0.6047 0.5129  0.8931  0.9491  4.3283  2.0746 9.0394  3.5668 -4.711041      4.126240  
1 1 1 21 9  18 o 7.8633  2.1866 0.5985  0.4496  0.5549  0.5146  0.7390  0.9248  7.2486  2.6810 8.4779  3.4549 -1.229292      4.373115  
1 1 1 21 9  19 o 6.8173  2.0802 0.2482  0.4422  0.1921  0.5010  0.4459  0.9406  5.9104  2.4878 7.7242  3.3346 -1.813802      4.160391  
1 1 1 21 9  20 o 8.6431  2.0459 0.5201  0.4389  -0.0291 0.5206  1.8707  0.8164  5.4104  2.4012 11.876  3.3132 -6.465271      4.091805  
1 1 1 21 9  21 o 6.1447  1.8765 0.1310  0.4460  0.4606  0.5332  -0.6359 0.8135  6.7821  2.6742 5.5072  2.6332 1.274909       3.753015  
1 1 1 21 9  22 o 6.5956  2.0118 0.2812  0.4538  0.2458  0.5457  0.3605  0.8170  6.1091  2.5851 7.0820  3.0832 -0.9729090     4.023558  
1 1 1 21 9  23 o 7.3514  2.2461 0.0824  0.5312  -0.3753 0.6074  1.5721  1.0958  4.9668  2.3388 9.7359  3.8353 -4.769091      4.492172  
1 1 1 21 10 0  o 15.264  2.0266 2.4250  0.6141  2.4250  0.6141  2.4250  0.6141  15.264  2.0266 15.264  2.0266 0.000000       0.000000  
1 1 1 21 10 1  o 20.152  1.1351 4.1671  0.4572  3.9702  0.6436  4.3676  0.6495  19.662  1.6368 20.643  1.5731 -0.9813175     2.270199  
1 1 1 21 10 2  o 8.3365  1.8972 0.6842  0.4016  0.1399  0.5871  1.1628  0.5505  6.4421  2.7016 10.231  2.6645 -3.788920      3.794445  
1 1 1 21 10 3  o 20.160  1.0675 4.1641  0.4297  4.0629  0.6205  4.2575  0.5957  19.909  1.5583 20.411  1.4593 -0.5019951     2.134942  
1 1 1 21 10 4  o 7.5638  1.9031 0.5454  0.3725  0.3080  0.5523  0.7435  0.5045  6.7917  2.7078 8.3360  2.6748 -1.544313      3.806142  
1 1 1 21 10 5  o 21.900  0.8967 4.8796  0.3927  4.8371  0.5514  4.9234  0.5595  21.804  1.2644 21.995  1.2719 -0.1912689     1.793446  
1 1 1 21 10 6  o 14.234  1.4671 2.1004  0.3911  3.0443  0.6008  1.4062  0.5152  17.149  1.7518 11.320  2.3539 5.828587       2.934157  
1 1 1 21 10 7  o 12.449  1.6741 1.6647  0.4066  1.3546  0.5495  2.0398  0.6045  11.014  2.5440 13.884  2.1769 -2.869438      3.348273  
1 1 1 21 10 8  o 11.665  1.7338 1.3655  0.3342  1.2659  0.3747  1.7531  0.7393  11.042  1.6966 12.289  3.0243 -1.247419      3.467683  
1 1 1 21 10 9  o 17.233  1.2042 2.7070  0.3474  2.4247  0.3877  3.8580  0.7830  15.396  1.2591 19.069  2.0530 -3.673182      2.408316  
1 1 1 21 10 10 o 13.322  1.7039 2.1161  0.3393  2.2177  0.3785  1.7014  0.7648  14.706  1.2871 11.938  3.1553 2.767961       3.407700  
1 1 1 21 10 11 o 7.8960  2.0959 0.4887  0.3479  0.4028  0.3786  0.9540  0.8813  6.4369  2.3083 9.3552  3.4989 -2.918299      4.191720  
1 1 1 21 10 12 f 7.0173  1.9068 0.4600  0.3525  0.5982  0.3848  -0.2614 0.8792  7.4008  2.3320 6.6339  3.0177 0.7669430      3.813694  
1 1 1 21 10 13 o 7.7650  2.0353 0.6091  0.3637  0.6610  0.3973  0.3406  0.9039  7.7122  2.3574 7.8177  3.3186 -0.1055374     4.070683  
1 1 1 21 10 14 o 18.801  1.3700 3.5673  0.4017  3.4410  0.4434  4.1452  0.9487  18.301  1.2113 19.300  2.4576 -0.9992905     2.739950  
1 1 1 21 10 15 o 6.5985  2.0170 0.1550  0.3914  0.1149  0.4332  0.3333  0.9132  5.4876  2.3118 7.7095  3.3059 -2.221870      4.034034  
1 1 1 21 10 16 o 12.610  1.9961 1.7012  0.4062  1.5925  0.4498  2.1820  0.9461  12.221  1.8401 13.000  3.5429 -0.7784081     3.992267  
1 1 1 21 10 17 o 7.7955  1.9289 0.7087  0.3915  0.9203  0.4528  0.0825  0.7791  8.8658  2.4657 6.7252  2.9671 2.140562       3.857879  
1 1 1 21 10 18 o 8.4423  2.0904 0.8119  0.3950  0.7514  0.4558  0.9945  0.7916  7.9659  2.5411 8.9187  3.3200 -0.9527678     4.180839  
1 1 1 21 10 19 o 12.276  1.9272 1.7020  0.4198  1.5319  0.4895  2.1754  0.8167  11.561  2.1962 12.991  3.1675 -1.429019      3.854349  
1 1 1 21 10 20 o 12.569  1.9381 1.6499  0.4376  1.2157  0.5094  2.8728  0.8547  9.9933  2.5418 15.144  2.9264 -5.150620      3.876156  
1 1 1 21 10 21 o 5.0130  1.6994 -0.4856 0.4351  -0.4398 0.5119  -0.6048 0.8258  4.4689  2.1207 5.5571  2.6560 -1.088173      3.398776  
1 1 1 21 10 22 o 7.6578  2.0479 0.7298  0.4527  0.9459  0.5368  0.1971  0.8427  8.5519  2.7606 6.7637  3.0257 1.788234       4.095802  
1 1 1 21 11 0  o 5.5529  3.1033 0.4586  0.5085  0.4586  0.5085  0.4586  0.5085  5.5529  3.1033 5.5529  3.1033 0.000000       0.000000  
1 1 1 21 11 1  o 8.1525  1.8752 0.7056  0.3492  0.6687  0.4754  0.7489  0.5146  7.9499  2.5995 8.3551  2.7035 -0.4051986     3.750480  
1 1 1 21 11 2  o 6.6375  1.8156 0.3215  0.3437  0.1953  0.4587  0.4828  0.5188  6.0019  2.4374 7.2730  2.6917 -1.271134      3.631273  
1 1 1 21 11 3  o 5.8519  1.7330 0.0549  0.3496  -0.1814 0.4778  0.3272  0.5128  5.0259  2.2622 6.6778  2.6260 -1.651922      3.465993  
1 1 1 21 11 4  o 13.170  1.4121 1.9122  0.3459  2.4052  0.4730  1.3460  0.5070  15.291  1.5468 11.050  2.3630 4.240729       2.824253  
1 1 1 21 11 5  o 15.521  1.0876 2.4783  0.3341  2.4632  0.4414  2.4986  0.5112  15.498  1.4240 15.544  1.6443 -0.4653740E-01 2.175171  
1 1 1 21 11 6  o 5.8635  1.7892 0.1322  0.2571  0.1452  0.2717  0.0202  0.7971  4.8026  1.9040 6.9244  3.0298 -2.121830      3.578382  
1 1 1 21 11 7  o 8.7242  2.5434 -0.3155 0.7077  1.8859  1.3763  -1.1067 0.8251  12.158  4.3970 5.2908  2.5578 6.866733       5.086823  
1 1 1 21 11 8  o 12.699  3.0634 2.1255  0.9574  1.5842  1.3749  2.6350  1.3339  11.363  4.3386 14.034  4.3259 -2.670898      6.126706  
1 1 1 21 11 9  o 9.0097  2.3508 0.7620  0.6055  1.4109  0.8558  0.1113  0.8569  10.780  3.4862 7.2393  3.1546 3.540759       4.701660  
1 1 1 21 11 10 o 11.793  2.3359 1.7065  0.5751  1.8551  0.7571  1.5039  0.8842  12.514  3.0487 11.071  3.5400 1.443374       4.671875  
1 1 1 21 11 11 o 7.0035  2.0781 0.0105  0.5557  0.7228  0.7360  -0.9336 0.8474  8.4472  3.1891 5.5598  2.6653 2.887416       4.156200  
1 1 1 21 11 12 o 7.3272  2.2203 0.2309  0.5766  0.2500  0.7577  0.2047  0.8887  7.1737  3.0414 7.4806  3.2355 -0.3069043     4.440600  
1 1 1 21 11 13 f 8.2337  2.2209 0.6344  0.5375  1.0873  0.7527  0.1629  0.7679  9.5202  3.2700 6.9472  3.0063 2.572983       4.441895  
1 1 1 21 11 14 o 7.8843  1.6714 0.7965  0.2779  0.9238  0.2997  0.0139  0.7429  9.2372  1.6845 6.5313  2.8874 2.705863       3.342811  
1 1 1 21 11 15 o 6.5123  1.8949 0.2502  0.3062  0.2076  0.3337  0.4775  0.7709  5.3450  2.1130 7.6797  3.1460 -2.334783      3.789760  
1 1 1 21 11 16 o 6.9120  1.9448 0.3612  0.3299  0.3021  0.3658  0.6189  0.7636  5.8564  2.2374 7.9676  3.1816 -2.111189      3.889560  
1 1 1 21 11 17 o 15.031  1.4370 2.1421  0.3709  1.8472  0.4173  3.2522  0.8097  13.189  1.5821 16.873  2.3993 -3.683850      2.873947  
1 1 1 21 11 18 f 6.5963  1.8914 0.3750  0.3769  0.5095  0.4294  -0.0766 0.7868  6.8542  2.4582 6.3385  2.8753 0.5156808      3.782853  
1 1 1 21 11 19 o 6.8508  1.9311 0.4463  0.3969  0.6050  0.4573  -0.0382 0.7991  7.2808  2.5441 6.4209  2.9059 0.8598700      3.862221  
1 1 1 21 11 20 o 8.5751  2.1519 0.8368  0.4151  0.6781  0.4790  1.3157  0.8320  7.5150  2.6061 9.6351  3.4252 -2.120068      4.303884  
1 1 1 21 11 21 o 18.751  1.3652 3.5047  0.4615  2.9961  0.5330  5.0286  0.9226  16.643  1.6013 20.859  2.2115 -4.215872      2.730353  
1 1 1 21 11 22 o 9.7737  2.0647 1.3971  0.4502  1.5683  0.5294  0.9499  0.8555  11.253  2.4218 8.2945  3.3448 2.958439       4.129491  
1 1 1 21 12 0  o 3.5910  2.3898 -0.0625 0.4409  -0.0625 0.4409  -0.0625 0.4409  3.5910  2.3898 3.5910  2.3898 0.000000       0.000000  
1 1 1 21 12 1  o 22.166  0.7725 4.9902  0.3423  4.9823  0.4771  4.9985  0.4915  22.153  1.0768 22.179  1.1080 -0.2607727E-01 1.545041  
1 1 1 21 12 2  o 7.3747  1.7085 0.5769  0.2937  0.6666  0.3995  0.4714  0.4334  7.8100  2.3593 6.9394  2.4717 0.8706031      3.416952  
1 1 1 21 12 3  o 8.4985  1.5579 0.7868  0.2644  0.7172  0.3463  0.8840  0.4095  8.0757  2.1180 8.9213  2.2852 -0.8456011     3.115759  
1 1 1 21 12 4  o 7.3744  2.0749 0.4070  0.4611  0.2697  0.6356  0.5596  0.6700  6.8950  2.8460 7.8539  3.0200 -0.9588652     4.149714  
1 1 1 21 12 5  o 6.2995  1.9146 -0.0675 0.4646  0.4272  0.6505  -0.5828 0.6638  7.3816  2.9400 5.2173  2.4534 2.164218       3.829179  
1 1 1 21 12 6  o 7.9486  2.1424 0.5860  0.4765  0.4197  0.6630  0.7636  0.6852  7.3799  2.9576 8.5173  3.1003 -1.137469      4.284769  
1 1 1 21 12 7  o 16.362  1.5482 2.8826  0.5056  3.0231  0.7066  2.7352  0.7237  16.816  2.1011 15.907  2.2746 0.9090137      3.096488  
1 1 1 21 12 8  o 10.585  2.4021 1.2382  0.6705  0.1727  0.9661  2.2284  0.9314  7.6930  3.3510 13.477  3.4426 -5.784040      4.804241  
1 1 1 21 12 9  o 22.203  1.5103 5.2098  0.6495  4.9926  0.8160  5.5853  1.0728  21.750  1.8759 22.656  2.3676 -0.9054890     3.020689  
1 1 1 21 12 10 o 5.9886  1.9071 -0.3798 0.5112  -1.0017 0.7238  0.2390  0.7220  4.9211  2.3819 7.0562  2.9791 -2.135098      3.814274  
1 1 1 21 12 11 o 9.3060  2.2923 1.0069  0.5247  1.0751  0.7500  0.9415  0.7343  9.5384  3.2650 9.0736  3.2186 0.4648037      4.584666  
1 1 1 21 12 12 o 6.4445  1.9866 -0.1379 0.5164  0.5196  0.7387  -0.7662 0.7222  7.7278  3.1115 5.1612  2.4709 2.566613       3.973226  
1 1 1 21 12 13 f 15.170  1.8548 2.6302  0.5519  2.6641  0.7855  2.5972  0.7757  15.383  2.5532 14.957  2.6912 0.4263086      3.709631  
1 1 1 21 12 14 o 6.3188  2.0064 -0.1098 0.5316  -0.2307 0.7600  0.0060  0.7438  6.1261  2.7918 6.5114  2.8825 -0.3852968     4.012809  
1 1 1 21 12 15 o 7.4096  2.1902 0.3964  0.5432  0.4909  0.7804  0.3074  0.7567  7.6651  3.1570 7.1542  3.0366 0.5108876      4.380339  
1 1 1 21 12 16 o 6.6465  2.0387 -0.0635 0.5429  0.7064  0.7827  -0.7772 0.7537  8.1051  3.2260 5.1880  2.4934 2.917114       4.077334  
1 1 1 21 12 17 o 9.1058  2.3731 1.0580  0.5719  1.1467  0.8060  0.9681  0.8114  9.3784  3.3676 8.8332  3.3446 0.5451469      4.746233  
1 1 1 21 12 18 o 21.236  1.1135 4.4207  0.3529  4.2381  0.3843  5.4053  0.8922  20.354  0.9440 22.117  2.0170 -1.763416      2.227009  
1 1 1 21 12 19 o 16.495  1.4360 2.7348  0.3772  2.5345  0.4167  3.6431  0.8875  15.509  1.3436 17.482  2.5383 -1.973680      2.871994  
1 1 1 21 12 20 o 9.6259  2.0625 1.1626  0.3860  1.1202  0.4348  1.3205  0.8387  9.6652  2.2828 9.5866  3.4358 0.7857895E-01  4.125074  
1 1 1 21 12 21 o 7.0578  2.0327 0.5086  0.4012  0.4812  0.4555  0.6032  0.8467  6.5914  2.5030 7.5243  3.2035 -0.9329152     4.065369  
1 1 1 21 13 0  o 23.299  0.9233 5.4889  0.4288  5.4889  0.4288  5.4889  0.4288  23.299  0.9233 23.299  0.9233 0.000000       0.000000  
1 1 1 21 13 1  o 9.9917  1.3093 1.0510  0.2519  0.7001  0.3362  1.5003  0.3805  7.9613  2.0864 12.022  1.5824 -4.060746      2.618616  
1 1 1 21 13 2  o 8.3141  1.9378 0.7117  0.4039  0.2752  0.5693  1.1540  0.5731  6.6349  2.7083 9.9932  2.7722 -3.358295      3.875550  
1 1 1 21 13 3  o 5.6257  1.7668 -0.2345 0.4199  0.2218  0.5904  -0.7015 0.5974  6.5571  2.7269 4.6944  2.2474 1.862708       3.533668  
1 1 1 21 13 4  o 19.909  1.2270 4.1665  0.4857  4.6416  0.6844  3.6846  0.6893  21.114  1.6208 18.705  1.8427 2.409946       2.454054  
1 1 1 21 13 5  f 7.9730  1.9751 0.4828  0.4597  1.2445  0.6521  -0.2701 0.6483  10.284  2.9914 5.6620  2.5798 4.621876       3.950177  
1 1 1 21 13 6  o 8.7068  2.0404 0.7430  0.4700  1.4108  0.6668  0.0833  0.6627  10.939  2.9712 6.4747  2.7972 4.464230       4.080704  
1 1 1 21 13 7  o 14.724  1.7331 2.3952  0.4975  2.1457  0.6925  2.6614  0.7153  13.762  2.6105 15.685  2.2802 -1.922434      3.466112  
1 1 1 21 13 8  o 10.021  2.2215 1.1868  0.4956  1.0989  0.6949  1.2778  0.7070  9.6851  3.1426 10.358  3.1408 -0.6727266     4.443011  
1 1 1 21 13 9  o 8.9617  2.5272 0.7608  0.6886  1.0550  0.9982  0.4936  0.9512  9.6741  3.6958 8.2492  3.4478 1.424968       5.054341  
1 1 1 21 13 10 o 14.018  1.9873 2.3039  0.5373  2.3034  0.7473  2.3044  0.7730  14.056  2.7566 13.980  2.8634 0.7538223E-01  3.974679  
1 1 1 21 13 11 o 8.8108  2.2573 0.8879  0.5134  0.9404  0.7214  0.8341  0.7307  8.9810  3.1898 8.6407  3.1949 0.3402224      4.514646  
1 1 1 21 13 12 o 16.796  1.6436 3.1241  0.5498  2.9092  0.7916  3.3244  0.7642  16.148  2.4512 17.445  2.1903 -1.297022      3.287229  
1 1 1 21 13 13 f 10.363  2.2986 1.3331  0.5411  1.6362  0.7671  1.0329  0.7633  11.440  3.2182 9.2853  3.2828 2.154954       4.597139  
1 1 1 21 13 14 o 6.1148  1.9596 -0.3123 0.5421  0.2754  0.7663  -0.9011 0.7670  7.0916  3.0343 5.1379  2.4806 1.953729       3.919209  
1 1 1 21 13 15 o 8.1741  2.1534 0.5291  0.5899  -0.7902 0.9109  1.4821  0.7742  5.7672  2.7644 10.581  3.3025 -4.813805      4.306792  
1 1 1 21 13 16 o 6.3579  2.0176 -0.0106 0.5334  0.0586  0.7717  -0.0740 0.7380  6.5401  2.9114 6.1757  2.7939 0.3643956      4.035106  
1 1 1 21 13 17 o 6.5286  2.0408 -0.0448 0.5489  0.5243  0.7858  -0.5870 0.7670  7.5928  3.1510 5.4644  2.5944 2.128416       4.081628  
1 1 1 21 13 18 o 6.3667  2.0266 -0.0935 0.5633  0.4484  0.7986  -0.6300 0.7946  7.2942  3.1085 5.4391  2.6010 1.855065       4.053132  
1 1 1 21 13 19 o 6.0536  1.9880 -0.2500 0.5840  -0.5000 0.8282  -0.0027 0.8237  5.6888  2.6986 6.4185  2.9200 -0.7297006     3.976007  
1 1 1 21 13 20 o 6.2388  1.9067 0.1783  0.3232  0.0934  0.3509  0.6527  0.8299  4.8318  2.0598 7.6458  3.2093 -2.814016      3.813471  
1 1 1 21 14 0  o 30.454  0.7192 9.3278  0.4375  9.3278  0.4375  9.3278  0.4375  30.454  0.7192 30.454  0.7192 0.000000       0.000000  
1 1 1 21 14 1  o 8.1830  1.7622 0.7008  0.3185  1.0363  0.5001  0.4720  0.4130  9.5251  2.5669 6.8410  2.4151 2.684133       3.524458  
1 1 1 21 14 2  o 5.6974  1.7189 -0.0807 0.3680  0.3872  0.5434  -0.4771 0.5001  6.8906  2.7051 4.5042  2.1213 2.386477       3.437711  
1 1 1 21 14 3  o 11.330  1.8033 1.4639  0.3988  1.3971  0.5798  1.5239  0.5493  11.026  2.6568 11.633  2.4392 -0.6076250     3.606683  
1 1 1 21 14 4  o 5.0097  1.6471 -0.5123 0.4121  -0.9139 0.5805  -0.1045 0.5850  4.3179  2.1020 5.7015  2.5365 -1.383564      3.294278  
1 1 1 21 14 5  o 6.5895  1.9586 0.1823  0.4414  0.3369  0.6298  0.0331  0.6187  7.0102  2.8529 6.1688  2.6844 0.8414550      3.917266  
1 1 1 21 14 6  o 16.079  1.5031 2.7783  0.4826  2.5828  0.6773  2.9799  0.6877  15.471  2.1889 16.687  2.0606 -1.216491      3.006197  
1 1 1 21 14 7  o 7.4055  2.0815 0.4309  0.4716  0.6887  0.6659  0.1713  0.6682  8.1497  3.0427 6.6613  2.8412 1.488449       4.162960  
1 1 1 21 14 8  o 6.0171  1.9116 -0.1267 0.4807  -0.1688 0.6805  -0.0847 0.6791  5.9360  2.6843 6.0983  2.7224 -0.1622396     3.823176  
1 1 1 21 14 9  o 9.6214  2.4395 0.9065  0.5819  1.8388  1.0282  0.4673  0.7057  11.748  3.8228 7.4949  3.0315 4.253017       4.878965  
1 1 1 21 14 10 o 9.7892  2.5941 1.0933  0.7167  1.6615  1.0210  0.5413  1.0063  11.221  3.8094 8.3570  3.5222 2.864306       5.188153  
1 1 1 21 14 11 o 11.923  2.2250 1.7546  0.5382  1.7549  0.7724  1.7543  0.7503  11.899  3.1826 11.947  3.1102 -0.4829597E-01 4.449946  
1 1 1 21 14 12 o 12.511  2.1733 1.9287  0.5405  1.9448  0.7726  1.9132  0.7565  12.548  3.0941 12.474  3.0528 0.7360744E-01  4.346663  
1 1 1 21 14 13 o 5.2940  1.7818 -0.7787 0.5300  -1.2917 0.7481  -0.2616 0.7510  4.6323  2.2816 5.9558  2.7373 -1.323464      3.563505  
1 1 1 21 14 14 o 8.9473  2.3165 1.0072  0.5454  1.1347  0.7669  0.8767  0.7758  9.3511  3.2920 8.5434  3.2599 0.8077002      4.632904  
1 1 1 21 14 15 o 7.2565  2.1698 0.3772  0.5476  0.1741  0.7768  0.5778  0.7720  6.7953  2.9820 7.7176  3.1527 -0.9222555     4.339578  
1 1 1 21 14 16 o 6.2998  2.0077 -0.1494 0.5529  0.3553  0.7821  -0.6536 0.7817  7.1713  3.0668 5.4283  2.5920 1.743038       4.015481  
1 1 1 21 14 17 o 8.5306  2.3705 0.9131  0.6216  0.4257  0.9669  1.2565  0.8116  7.5605  3.3222 9.5006  3.3824 -1.940071      4.741080  
1 1 1 21 14 18 o 8.0240  2.2547 0.6810  0.5766  1.2742  0.8277  0.1215  0.8038  9.4656  3.4111 6.5825  2.9495 2.883137       4.509472  
1 1 1 21 14 19 o 8.8452  2.3094 1.0223  0.5856  1.6814  0.8335  0.3797  0.8230  10.640  3.4405 7.0501  3.0817 3.590308       4.618881  
1 1 1 21 15 0  o 7.5780  4.2965 0.9718  0.9925  0.9718  0.9925  0.9718  0.9925  7.5780  4.2965 7.5780  4.2965 0.000000       0.000000  
1 1 1 21 15 1  o 10.917  2.5309 1.3739  0.7045  2.3159  1.0150  0.4985  0.9785  13.500  3.6654 8.3344  3.4910 5.166107       5.061818  
1 1 1 21 15 2  o 20.836  1.5385 5.2473  0.4226  5.4975  0.4597  3.8835  1.0734  23.254  0.9885 18.419  2.9139 4.835146       3.076974  
1 1 1 21 15 3  o 8.9481  2.2780 0.8928  0.4838  0.9334  0.5543  0.7630  0.9916  8.9752  2.7930 8.9211  3.5996 0.5403614E-01  4.556063  
1 1 1 21 15 4  o 21.153  1.0453 4.6221  0.4408  5.1333  0.6518  4.1913  0.5984  22.231  1.4660 20.075  1.4905 2.155537       2.090647  
1 1 1 21 15 5  o 6.9068  1.9597 0.3359  0.4247  0.0652  0.6025  0.6034  0.5989  6.1171  2.6551 7.6965  2.8831 -1.579384      3.919458  
1 1 1 21 15 6  o 7.1830  1.9765 0.3126  0.4486  0.9025  0.6506  -0.2221 0.6195  8.8122  3.0390 5.5537  2.5281 3.258538       3.953053  
1 1 1 21 15 7  o 8.0731  2.1279 0.6908  0.4634  0.5910  0.6609  0.7872  0.6498  7.7527  2.9957 8.3935  3.0228 -0.6407628     4.255720  
1 1 1 21 15 8  o 7.5415  2.1028 0.5057  0.4736  0.3095  0.6796  0.6910  0.6603  7.0003  2.9192 8.0828  3.0275 -1.082515      4.205662  
1 1 1 21 15 9  o 12.389  2.0626 1.8429  0.5026  1.8460  0.7308  1.8401  0.6923  12.348  2.9873 12.430  2.8449 -0.8227825E-01 4.125202  
1 1 1 21 15 10 o 15.015  2.5272 2.9113  0.7493  3.2067  1.0767  2.6339  1.0434  15.869  3.4870 14.162  3.6588 1.707070       5.054358  
1 1 1 21 15 11 o 14.163  2.2693 2.6922  0.6333  3.1541  0.7907  1.8652  1.0579  16.763  2.3585 11.563  3.8777 5.200050       4.538596  
1 1 1 21 15 12 o 18.255  1.5408 3.7282  0.5607  3.5097  0.8058  3.9333  0.7807  17.642  2.2839 18.869  2.0687 -1.227049      3.081529  
1 1 1 21 15 13 o 15.200  1.8959 2.7738  0.5586  2.4551  0.8041  3.0710  0.7765  14.016  2.9602 16.384  2.3697 -2.367987      3.791889  
1 1 1 21 15 14 o 8.3057  2.1581 0.6724  0.5375  -0.1071 0.7682  1.4202  0.7524  6.2295  2.8303 10.382  3.2588 -4.152415      4.316267  
1 1 1 21 15 15 o 8.6020  2.3075 0.9108  0.5551  0.6938  0.7961  1.1162  0.7745  7.9878  3.2243 9.2163  3.3019 -1.228562      4.615055  
1 1 1 21 15 16 o 6.9974  2.1478 0.3149  0.5617  0.5001  0.8070  0.1408  0.7823  7.4038  3.1389 6.5909  2.9326 0.8128247      4.295673  
1 1 1 21 15 17 o 9.8401  2.3902 1.3836  0.5688  1.4228  0.8144  1.3462  0.7947  9.9509  3.4022 9.7292  3.3582 0.2216425      4.780454  
1 1 1 21 15 18 o 18.570  1.6838 4.1285  0.6114  3.2582  0.8593  5.0209  0.8701  16.219  2.6489 20.922  2.0794 -4.702965      3.367595  
1 1 1 21 16 0  o 6.5874  4.0094 0.6422  0.9690  0.6422  0.9690  0.6422  0.9690  6.5874  4.0094 6.5874  4.0094 0.000000       0.000000  
1 1 1 21 16 1  o 7.1242  2.2833 -0.1087 0.7003  -0.1047 0.9827  -0.1129 0.9982  7.1075  3.2192 7.1409  3.2389 -0.3340244E-01 4.566569  
1 1 1 21 16 2  o 9.1330  2.4864 0.7280  0.7074  -0.1424 0.9838  1.6599  1.0179  7.0513  3.2034 11.215  3.8036 -4.163268      4.972868  
1 1 1 21 16 3  o 11.934  2.0878 1.2169  0.3800  0.9745  0.4095  2.7222  1.0205  9.2662  2.2325 14.602  3.5287 -5.335793      4.175616  
1 1 1 21 16 4  o 10.208  2.0089 1.3746  0.4262  1.5598  0.4723  0.5620  0.9894  12.050  1.9597 8.3657  3.5075 3.684759       4.017845  
1 1 1 21 16 5  o 14.847  1.9677 2.4254  0.4577  2.3328  0.5100  2.8087  1.0377  14.858  1.7163 14.835  3.5413 0.2259827E-01  3.935302  
1 1 1 21 16 6  o 17.516  1.2997 3.2657  0.4541  3.3124  0.6684  3.2258  0.6188  17.596  1.8994 17.437  1.7745 0.1589489      2.599312  
1 1 1 21 16 7  o 10.566  2.0419 1.3536  0.4519  1.0620  0.6467  1.6319  0.6317  9.3908  3.0301 11.741  2.7379 -2.350274      4.083793  
1 1 1 21 16 8  o 7.5525  2.0924 0.5389  0.4652  0.3632  0.6799  0.6936  0.6380  7.0995  2.9377 8.0056  2.9804 -0.9061007     4.184805  
1 1 1 21 16 9  o 15.788  1.6930 2.8566  0.5139  2.4525  0.7429  3.2273  0.7115  14.414  2.6772 17.162  2.0730 -2.748387      3.385942  
1 1 1 21 16 10 o 17.843  1.9597 3.6763  0.6319  4.1390  1.1374  3.4696  0.7600  18.027  3.2757 17.659  2.1519 0.3675575      3.919306  
1 1 1 21 16 11 o 17.792  2.3063 4.0495  0.8017  3.7381  1.1273  4.3681  1.1403  16.784  3.4756 18.800  3.0327 -2.015778      4.612685  
1 1 1 21 16 12 o 10.863  2.2397 1.5290  0.5313  1.9617  0.7658  1.1276  0.7376  12.373  3.0986 9.3523  3.2347 3.020375       4.479389  
1 1 1 21 16 13 o 14.938  1.9344 2.6752  0.5639  3.0584  0.8185  2.3290  0.7781  16.213  2.5244 13.664  2.9318 2.548488       3.868826  
1 1 1 21 16 14 o 18.012  1.6200 3.7110  0.5791  4.3443  0.8477  3.1568  0.7930  19.571  2.1657 16.453  2.4099 3.118261       3.240053  
1 1 1 21 16 15 o 6.7845  2.0910 0.2369  0.5468  -0.0887 0.7938  0.5310  0.7544  6.1996  2.8346 7.3694  3.0746 -1.169801      4.181901  
1 1 1 21 16 16 o 5.4768  1.8401 -0.5249 0.5507  -0.4186 0.7845  -0.6282 0.7733  5.6338  2.6544 5.3197  2.5492 0.3140507      3.680263  
1 1 1 21 16 17 o 10.406  2.3895 1.6135  0.5735  1.4616  0.8288  1.7530  0.7945  9.8566  3.4270 10.955  3.3309 -1.097883      4.779016  
1 1 1 21 17 0  o 14.281  4.4682 2.8623  1.1163  2.8623  1.1163  2.8623  1.1163  14.281  4.4682 14.281  4.4682 0.000000       0.000000  
1 1 1 21 17 1  o 12.775  2.5947 2.1535  0.7273  1.5108  1.0254  2.8042  1.0317  10.746  3.8043 14.803  3.5295 -4.056861      5.189403  
1 1 1 21 17 2  o 9.0034  2.5617 0.8501  0.7079  0.7755  1.0102  0.9221  0.9922  8.8422  3.6084 9.1646  3.6371 -0.3223877     5.123343  
1 1 1 21 17 3  o 12.198  1.9872 1.4500  0.3017  1.3766  0.3160  2.2099  1.0161  11.517  1.3719 12.880  3.7301 -1.362694      3.974412  
1 1 1 21 17 4  o 7.2458  2.0956 0.3886  0.3778  0.3569  0.4112  0.5606  0.9575  6.2544  2.3771 8.2372  3.4520 -1.982803      4.191284  
1 1 1 21 17 5  o 8.1256  2.2378 0.5080  0.4194  0.3526  0.4624  1.2286  0.9960  6.3873  2.4980 9.8638  3.7136 -3.476451      4.475585  
1 1 1 21 17 6  o 7.0152  2.0449 0.3915  0.4501  0.5728  0.5071  -0.2822 0.9773  7.3145  2.6665 6.7159  3.1009 0.5986786      4.089751  
1 1 1 21 17 7  o 14.413  2.0798 2.9592  0.5023  3.3346  0.5747  1.7449  1.0336  17.717  1.6219 11.110  3.8304 6.607376       4.159594  
1 1 1 21 17 8  o 8.4537  2.1614 0.8128  0.5644  1.3966  0.6843  -0.4287 0.9979  10.428  3.0745 6.4799  3.0386 3.947667       4.322731  
1 1 1 21 17 9  o 5.6599  1.8358 -0.2122 0.4731  -0.2907 0.6851  -0.1407 0.6540  5.5877  2.5862 5.7321  2.6062 -0.1444354     3.671607  
1 1 1 21 17 10 o 9.5619  2.3286 1.1558  0.5346  1.4562  0.8382  0.9498  0.6942  10.371  3.4515 8.7532  3.1269 1.617577       4.657268  
1 1 1 21 17 11 o 6.3971  2.1217 -1.0313 0.7346  -2.4540 1.0227  0.4851  1.0558  4.7727  2.4015 8.0215  3.4986 -3.248883      4.243479  
1 1 1 21 17 12 o 8.4066  2.1596 0.7368  0.5296  1.5027  0.7606  0.0164  0.7378  10.528  3.2710 6.2847  2.8207 4.243643       4.319228  
1 1 1 21 17 13 o 8.0794  2.2337 0.7608  0.5417  0.4037  0.7712  1.1085  0.7611  7.1143  3.0440 9.0446  3.2699 -1.930304      4.467461  
1 1 1 21 17 14 o 8.1332  2.1806 0.6796  0.5423  1.4459  0.7858  -0.0172 0.7494  10.094  3.3419 6.1724  2.8020 3.921555       4.361138  
1 1 1 21 17 15 o 5.8699  1.9308 -0.2389 0.5542  -0.3518 0.8038  -0.1366 0.7652  5.7662  2.7081 5.9737  2.7527 -0.2074952     3.861521  
1 1 1 21 17 16 o 6.4836  2.0532 0.1682  0.5533  -0.0061 0.7919  0.3344  0.7736  6.1878  2.8300 6.7795  2.9754 -0.5916963     4.106318  
1 1 1 21 18 0  o 5.1836  3.4948 -0.0774 1.0097  -0.0774 1.0097  -0.0774 1.0097  5.1836  3.4948 5.1836  3.4948 0.000000       0.000000  
1 1 1 21 18 1  o 8.2748  2.4868 0.6048  0.7192  0.6135  1.0266  0.5964  1.0078  8.3078  3.5320 8.2419  3.5016 0.6595898E-01  4.973519  
1 1 1 21 18 2  o 10.809  2.6523 1.5993  0.7199  1.1120  0.9953  2.1340  1.0425  9.3775  3.6653 12.240  3.8347 -2.862624      5.304688  
1 1 1 21 18 3  o 7.1140  2.2708 -0.0546 0.7059  0.4465  0.9944  -0.5635 1.0021  7.8830  3.4162 6.3450  2.9926 1.538026       4.541586  
1 1 1 21 18 4  o 7.3552  1.9844 0.5770  0.3356  0.6369  0.3554  0.0838  1.0197  7.4326  2.2215 7.2778  3.2887 0.1548495      3.968728  
1 1 1 21 18 5  f 6.8874  2.1159 0.0798  0.3969  -0.0754 0.4306  0.9571  1.0235  4.8450  2.1652 8.9298  3.6360 -4.084761      4.231863  
1 1 1 21 18 6  o 6.5875  2.0804 0.1016  0.4286  0.0444  0.4700  0.3838  1.0445  5.3598  2.3359 7.8151  3.4433 -2.455358      4.160881  
1 1 1 21 18 7  o 14.228  2.0773 2.1975  0.4798  1.9783  0.5347  3.1035  1.0869  13.407  1.9939 15.048  3.6449 -1.641093      4.154644  
1 1 1 21 18 8  o 7.3382  2.2251 0.2618  0.4873  0.0905  0.5495  0.8918  1.0540  5.8319  2.5337 8.8444  3.6586 -3.012447      4.450264  
1 1 1 21 18 9  o 8.0179  2.2817 0.6425  0.4986  0.5684  0.5710  0.8804  1.0232  7.3012  2.7936 8.7345  3.6084 -1.433362      4.563416  
1 1 1 21 18 10 o 6.2136  2.0345 -0.1296 0.5091  -0.1561 0.5791  -0.0396 1.0684  5.3439  2.4358 7.0833  3.2595 -1.739355      4.069067  
1 1 1 21 18 11 o 6.8940  2.2514 -0.2073 0.7511  -0.9189 1.0668  0.4924  1.0578  5.9829  2.8951 7.8052  3.4486 -1.822303      4.502709  
1 1 1 21 18 12 o 12.265  2.5801 2.1625  0.6533  1.9745  0.8004  2.5377  1.1307  11.963  3.2581 12.567  4.0016 -0.6039133     5.160262  
1 1 1 21 18 13 o 6.2124  1.9893 -0.0206 0.5331  0.2626  0.7783  -0.2709 0.7318  6.7651  2.9767 5.6596  2.6399 1.105496       3.978676  
1 1 1 21 18 14 o 6.5190  2.0558 0.1849  0.5438  0.2694  0.7942  0.1102  0.7462  6.7342  2.9801 6.3037  2.8328 0.4304867      4.111676  
1 1 1 21 19 0  o 7.6693  4.4110 1.1150  1.0632  1.1150  1.0632  1.1150  1.0632  7.6693  4.4110 7.6693  4.4110 0.000000       0.000000  
1 1 1 21 19 1  o 10.126  2.6982 1.4349  0.7471  1.3020  1.0592  1.5664  1.0539  9.7802  3.7897 10.472  3.8417 -0.6915827     5.396336  
1 1 1 21 19 2  o 7.9742  2.4174 0.2909  0.7404  -0.5698 1.0337  1.1974  1.0609  6.4137  3.0294 9.5346  3.7682 -3.120957      4.834888  
1 1 1 21 19 3  o 8.6699  2.5664 0.7714  0.7536  0.4395  1.0413  1.1364  1.0921  7.9322  3.4668 9.4076  3.7851 -1.475392      5.132833  
1 1 1 21 19 4  o 9.2155  2.6293 1.0564  0.7521  0.8591  1.0829  1.2403  1.0453  8.7989  3.6782 9.6321  3.7580 -0.8331747     5.258526  
1 1 1 21 19 5  o 6.4443  2.0222 0.1594  0.3732  0.1509  0.3995  0.2173  1.0459  5.3584  2.2366 7.5303  3.3696 -2.171990      4.044350  
1 1 1 21 19 6  o 7.4787  2.0932 0.5961  0.4256  0.7053  0.4631  0.0022  1.0802  7.7201  2.5656 7.2372  3.3081 0.4829693      4.186351  
1 1 1 21 19 7  o 11.705  2.2031 1.7739  0.4577  1.7699  0.5034  1.7933  1.1003  12.614  1.9952 10.795  3.9287 1.819230       4.406298  
1 1 1 21 19 8  o 7.6125  2.1575 0.6481  0.4740  0.7593  0.5307  0.2094  1.0540  7.8723  2.7417 7.3528  3.3320 0.5195684      4.314981  
1 1 1 21 19 9  o 6.4837  2.0611 0.1527  0.4938  0.2460  0.5525  -0.2172 1.1004  6.1431  2.6004 6.8244  3.1985 -0.6812811     4.122215  
1 1 1 21 19 10 o 12.249  2.3943 1.8141  0.5191  1.5509  0.5822  2.8345  1.1463  11.118  2.6516 13.380  3.9875 -2.261851      4.788669  
1 1 1 21 19 11 o 10.318  2.4128 1.6414  0.6142  1.8867  0.7367  1.0822  1.1123  11.810  3.0851 8.8264  3.7107 2.983863       4.825695  
1 1 1 21 19 12 o 6.5133  2.1895 -0.3830 0.7790  -0.0790 1.1029  -0.6857 1.1005  6.8521  3.2098 6.1745  2.9787 0.6775737      4.378969  
1 1 1 21 20 0  o 7.7930  4.5005 1.2184  1.1124  1.2184  1.1124  1.2184  1.1124  7.7930  4.5005 7.7930  4.5005 0.000000       0.000000  
1 1 1 21 20 1  o 9.0099  2.6429 1.0617  0.7828  1.1325  1.0992  0.9889  1.1151  9.1560  3.7548 8.8639  3.7204 0.2920532      5.285807  
1 1 1 21 20 2  o 7.8031  2.4461 0.3918  0.7732  -0.0479 1.0959  0.8277  1.0911  7.0976  3.2796 8.5086  3.6300 -1.411026      4.892116  
1 1 1 21 20 3  o 12.654  2.8319 2.5336  0.8149  2.1376  1.1430  2.9429  1.1622  11.513  4.0223 13.795  3.9874 -2.282225      5.663794  
1 1 1 21 20 4  o 7.9545  2.4872 0.5391  0.7805  0.6001  1.1080  0.4790  1.0996  8.0638  3.5498 7.8452  3.4848 0.2186613      4.974412  
1 1 1 21 20 5  o 6.6175  2.0713 0.2116  0.3354  0.1708  0.3517  0.6205  1.1140  5.1516  2.1202 8.0834  3.5589 -2.931825      4.142602  
1 1 1 21 20 6  o 6.5332  2.0695 0.1676  0.4010  0.1280  0.4308  0.4254  1.0984  5.3478  2.2812 7.7185  3.4536 -2.370719      4.138952  
1 1 1 21 20 7  o 10.396  2.1640 1.5526  0.4524  1.6383  0.4940  1.1075  1.1262  11.842  2.1664 8.9498  3.7468 2.892331       4.328019  
1 1 1 21 20 8  o 12.627  2.1834 2.2810  0.4856  2.3755  0.5380  1.8655  1.1283  14.638  1.8377 10.616  3.9612 4.021947       4.366711  
1 1 1 21 20 9  o 13.811  2.2428 2.4580  0.5124  2.3574  0.5713  2.8719  1.1588  14.432  1.9794 13.190  4.0252 1.242648       4.485526  
1 1 1 21 20 10 o 9.5350  2.3442 1.3285  0.5149  1.3422  0.5749  1.2729  1.1578  10.077  2.7687 8.9929  3.7835 1.084028       4.688325  
1 1 1 21 21 0  o 8.7108  4.7072 1.5900  1.1284  1.5900  1.1284  1.5900  1.1284  8.7108  4.7072 8.7108  4.7072 0.000000       0.000000  
1 1 1 21 21 1  o 6.6162  2.2157 -0.3885 0.7868  -0.3749 1.1119  -0.4022 1.1134  6.6300  3.1364 6.6024  3.1305 0.2764797E-01  4.431360  
1 1 1 21 21 2  o 7.6515  2.4385 0.3895  0.7904  0.2786  1.1114  0.5031  1.1243  7.4707  3.3969 7.8322  3.4995 -0.3614378     4.876984  
1 1 1 21 21 3  o 7.7794  2.4652 0.4202  0.8099  0.9146  1.1307  -0.1005 1.1605  8.5228  3.6674 7.0359  3.2953 1.486944       4.930431  
1 1 1 21 21 4  o 8.7340  2.6161 0.9354  0.8306  1.6904  1.1737  0.1780  1.1755  10.071  3.9687 7.3967  3.4098 2.674536       5.232294  
1 1 1 21 21 5  o 8.4168  2.5656 0.8306  0.8076  0.2787  1.1285  1.4099  1.1562  7.4217  3.3877 9.4119  3.8538 -1.990158      5.131143  
1 1 1 21 21 6  o 6.7264  2.1205 0.2243  0.3894  0.1510  0.4142  0.7814  1.1427  5.2959  2.2472 8.1568  3.5966 -2.860851      4.240959  
1 1 1 21 21 7  o 6.4471  2.0806 0.1130  0.4315  0.0335  0.4671  0.5760  1.1275  5.1641  2.2853 7.7301  3.4775 -2.566043      4.161247  
1 1 1 22 0  0  o 5.3136  3.4314 0.0864  0.8229  0.0864  0.8229  0.0864  0.8229  5.3136  3.4314 5.3136  3.4314 0.000000       0.000000  
1 1 1 22 0  1  o 4.8066  3.0080 0.2054  0.5797  0.2054  0.5797  0.2054  0.5797  4.8066  3.0080 4.8066  3.0080 0.000000       0.000000  
1 1 1 22 0  2  o 7.9067  3.5305 0.9594  0.5890  0.9594  0.5890  0.9594  0.5890  7.9067  3.5305 7.9067  3.5305 0.000000       0.000000  
1 1 1 22 0  3  o 16.488  1.9680 2.8992  0.6335  2.8992  0.6335  2.8992  0.6335  16.488  1.9680 16.488  1.9680 0.000000       0.000000  
1 1 1 22 0  4  o 6.8271  3.4867 0.7471  0.5945  0.7471  0.5945  0.7471  0.5945  6.8271  3.4867 6.8271  3.4867 0.000000       0.000000  
1 1 1 22 0  5  o 10.191  3.3319 1.3873  0.5995  1.3873  0.5995  1.3873  0.5995  10.191  3.3319 10.191  3.3319 0.000000       0.000000  
1 1 1 22 0  6  o 4.6240  2.9604 0.1324  0.5948  0.1324  0.5948  0.1324  0.5948  4.6240  2.9604 4.6240  2.9604 0.000000       0.000000  
1 1 1 22 0  7  o 5.3988  3.2252 0.3904  0.6036  0.3904  0.6036  0.3904  0.6036  5.3988  3.2252 5.3988  3.2252 0.000000       0.000000  
1 1 1 22 0  8  o 6.6481  3.4837 0.7173  0.6033  0.7173  0.6033  0.7173  0.6033  6.6481  3.4837 6.6481  3.4837 0.000000       0.000000  
1 1 1 22 0  9  o 3.7593  2.5915 -0.3063 0.6105  -0.3063 0.6105  -0.3063 0.6105  3.7593  2.5915 3.7593  2.5915 0.000000       0.000000  
1 1 1 22 0  10 o 6.3126  3.4628 0.6376  0.6180  0.6376  0.6180  0.6376  0.6180  6.3126  3.4628 6.3126  3.4628 0.000000       0.000000  
1 1 1 22 0  11 o 16.108  2.0613 2.8085  0.6465  2.8085  0.6465  2.8085  0.6465  16.108  2.0613 16.108  2.0613 0.000000       0.000000  
1 1 1 22 0  12 o 18.238  1.8927 3.5399  0.6771  3.5399  0.6771  3.5399  0.6771  18.238  1.8927 18.238  1.8927 0.000000       0.000000  
1 1 1 22 0  13 o 7.7346  3.6390 0.9748  0.6286  0.9748  0.6286  0.9748  0.6286  7.7346  3.6390 7.7346  3.6390 0.000000       0.000000  
1 1 1 22 0  14 o 8.1757  3.6567 1.0637  0.6319  1.0637  0.6319  1.0637  0.6319  8.1757  3.6567 8.1757  3.6567 0.000000       0.000000  
1 1 1 22 0  15 o 3.3787  2.3994 -0.6009 0.6305  -0.6009 0.6305  -0.6009 0.6305  3.3787  2.3994 3.3787  2.3994 0.000000       0.000000  
1 1 1 22 0  16 o 7.5648  4.1408 1.0401  0.8823  1.0401  0.8823  1.0401  0.8823  7.5648  4.1408 7.5648  4.1408 0.000000       0.000000  
1 1 1 22 0  17 o 5.0725  3.3757 0.0602  0.8797  0.0602  0.8797  0.0602  0.8797  5.0725  3.3757 5.0725  3.3757 0.000000       0.000000  
1 1 1 22 0  18 o 7.8158  3.7106 1.0350  0.6551  1.0350  0.6551  1.0350  0.6551  7.8158  3.7106 7.8158  3.7106 0.000000       0.000000  
1 1 1 22 0  19 o 4.3797  2.9184 0.0064  0.6625  0.0064  0.6625  0.0064  0.6625  4.3797  2.9184 4.3797  2.9184 0.000000       0.000000  
1 1 1 22 0  20 o 17.501  2.1297 3.4024  0.7271  3.4024  0.7271  3.4024  0.7271  17.501  2.1297 17.501  2.1297 0.000000       0.000000  
1 1 1 22 0  21 o 5.2338  3.2715 0.3834  0.6832  0.3834  0.6832  0.3834  0.6832  5.2338  3.2715 5.2338  3.2715 0.000000       0.000000  
1 1 1 22 1  0  o 5.4957  3.2143 0.4199  0.5791  0.4199  0.5791  0.4199  0.5791  5.4957  3.2143 5.4957  3.2143 0.000000       0.000000  
1 1 1 22 1  1  o 10.512  1.9289 1.2568  0.4176  0.9302  0.5927  1.5787  0.5885  9.1336  2.8962 11.889  2.5485 -2.755880      3.857788  
1 1 1 22 1  2  o 6.3914  1.8142 -0.0223 0.4132  0.6915  0.5860  -0.7280 0.5827  8.1728  2.8777 4.6101  2.2100 3.562711       3.628441  
1 1 1 22 1  3  o 15.360  1.4284 2.4942  0.4353  2.8625  0.6192  2.1344  0.6120  16.540  1.8719 14.179  2.1581 2.360650       2.856860  
1 1 1 22 1  4  o 7.5737  1.8770 0.3888  0.4200  1.1047  0.5932  -0.3309 0.5948  9.8264  2.8516 5.3210  2.4416 4.505410       3.754074  
1 1 1 22 1  5  o 13.896  1.6105 2.1069  0.4344  1.8563  0.6179  2.3516  0.6107  12.898  2.4840 14.894  2.0503 -1.995749      3.220907  
1 1 1 22 1  6  o 8.4351  2.0323 0.7520  0.4229  0.4785  0.5887  1.0436  0.6079  7.3525  2.8301 9.5177  2.9175 -2.165189      4.064614  
1 1 1 22 1  7  o 10.477  1.9966 1.2737  0.4323  1.0514  0.6050  1.5054  0.6178  9.5306  2.9086 11.423  2.7361 -1.892380      3.993223  
1 1 1 22 1  8  f 9.7196  2.0600 1.0997  0.4328  1.1909  0.6121  1.0085  0.6120  10.097  2.8859 9.3427  2.9404 0.7538576      4.120021  
1 1 1 22 1  9  o 8.3584  1.9877 0.6924  0.4361  0.1448  0.6194  1.2306  0.6140  6.4541  2.7437 10.263  2.8768 -3.808568      3.975409  
1 1 1 22 1  10 o 24.547  1.0146 6.2207  0.4958  5.4700  0.6903  7.0209  0.7126  22.980  1.5019 26.114  1.3645 -3.133703      2.029183  
1 1 1 22 1  11 o 6.7168  1.9695 0.2394  0.4396  0.4400  0.6199  0.0364  0.6236  7.2599  2.8768 6.1736  2.6907 1.086299       3.939051  
1 1 1 22 1  12 o 9.4304  2.0291 1.0356  0.4383  1.4488  0.6225  0.6295  0.6171  11.043  2.8108 7.8181  2.9271 3.224638       4.058172  
1 1 1 22 1  13 o 9.3480  2.0807 1.0368  0.4392  0.8457  0.6158  1.2347  0.6266  8.5748  2.9566 10.121  2.9286 -1.546350      4.161494  
1 1 1 22 1  14 o 7.6135  2.0428 0.5276  0.4487  0.8871  0.6372  0.1737  0.6321  8.7414  3.0080 6.4855  2.7647 2.255924       4.085589  
1 1 1 22 1  15 o 6.4841  2.0156 0.0501  0.5075  -0.0918 0.7168  0.1927  0.7185  6.1791  2.7766 6.7891  2.9225 -0.6100044     4.031210  
1 1 1 22 1  16 o 8.8342  2.2305 0.9141  0.5201  0.5021  0.7267  1.3468  0.7448  7.4799  3.0577 10.188  3.2482 -2.708559      4.460972  
1 1 1 22 1  17 o 8.6793  2.2232 0.8856  0.5271  0.4076  0.7504  1.3512  0.7406  7.2342  3.0449 10.124  3.2402 -2.890177      4.446382  
1 1 1 22 1  18 o 6.9536  2.0631 0.1663  0.5268  0.8299  0.7547  -0.4643 0.7357  8.3893  3.2111 5.5178  2.5913 2.871478       4.126283  
1 1 1 22 1  19 o 7.9923  1.9611 0.5588  0.4678  1.4900  0.6750  -0.3017 0.6489  10.631  3.0280 5.3537  2.4928 5.277100       3.922123  
1 1 1 22 1  20 o 7.2148  2.0251 0.4524  0.4721  -0.0640 0.6636  0.9816  0.6718  5.8009  2.6342 8.6288  3.0767 -2.827967      4.050296  
1 1 1 22 1  21 o 6.4517  1.9436 -0.5169 0.4670  -1.3001 0.5607  1.2562  0.8437  3.6572  1.8284 9.2462  3.4303 -5.589055      3.887144  
1 1 1 22 2  0  o 3.4750  2.4290 -0.4542 0.5903  -0.4542 0.5903  -0.4542 0.5903  3.4750  2.4290 3.4750  2.4290 0.000000       0.000000  
1 1 1 22 2  1  o 9.9098  1.9842 1.1085  0.4186  1.3854  0.5997  0.8453  0.5846  11.045  2.7276 8.7744  2.8825 2.270915       3.968435  
1 1 1 22 2  2  o 38.851  0.7369 15.307  0.5724  15.875  0.8157  14.755  0.8034  39.567  1.0307 38.135  1.0534 1.432056       1.473779  
1 1 1 22 2  3  o 7.0359  1.9636 0.3303  0.4222  0.6246  0.5990  0.0398  0.5951  7.9353  2.8977 6.1366  2.6508 1.798701       3.927252  
1 1 1 22 2  4  o 25.882  0.9359 6.8575  0.4843  6.6367  0.6738  7.0935  0.6965  25.452  1.3236 26.313  1.3235 -0.8613796     1.871804  
1 1 1 22 2  5  f 6.5726  1.9142 0.1902  0.4189  -0.0852 0.5904  0.4692  0.5943  5.7963  2.5667 7.3490  2.8405 -1.552702      3.828369  
1 1 1 22 2  6  o 5.6416  1.7834 -0.1771 0.4185  -0.4150 0.5868  0.0690  0.5970  5.1015  2.3736 6.1817  2.6625 -1.080240      3.566875  
1 1 1 22 2  7  o 17.666  1.2946 3.2833  0.4526  2.7055  0.6266  3.9134  0.6545  15.977  1.9611 19.356  1.6906 -3.379452      2.589253  
1 1 1 22 2  8  o 8.4977  2.0787 0.7916  0.4319  0.7129  0.6113  0.8699  0.6104  8.2027  2.9339 8.7927  2.9454 -0.5899935     4.157324  
1 1 1 22 2  9  o 6.4886  1.9274 0.1422  0.4335  0.4073  0.6161  -0.1176 0.6100  7.1863  2.8616 5.7909  2.5828 1.395392       3.854787  
1 1 1 22 2  10 o 18.752  1.2320 3.6873  0.4621  3.7177  0.6557  3.6573  0.6512  18.830  1.7412 18.675  1.7436 0.1547775      2.464093  
1 1 1 22 2  11 o 11.646  1.9227 1.5781  0.4404  1.4483  0.6151  1.7147  0.6310  11.114  2.7731 12.178  2.6639 -1.064210      3.845319  
1 1 1 22 2  12 o 9.7154  1.9156 1.0627  0.4446  1.8405  0.6323  0.3023  0.6252  12.615  2.5950 6.8162  2.8185 5.798525       3.831196  
1 1 1 22 2  13 o 6.9077  1.9907 0.3507  0.4341  0.3353  0.6063  0.3668  0.6219  6.8387  2.7939 6.9766  2.8364 -0.1378756     3.981358  
1 1 1 22 2  14 o 7.9562  2.1938 0.6252  0.5036  0.6355  0.7113  0.6148  0.7132  7.9851  3.1032 7.9274  3.1019 0.5776834E-01  4.387668  
1 1 1 22 2  15 o 9.7583  2.2064 1.1589  0.5094  1.5903  0.7220  0.7312  0.7189  11.292  3.1026 8.2246  3.1380 3.067485       4.412895  
1 1 1 22 2  16 o 10.235  2.0822 1.3129  0.4608  0.9857  0.6470  1.6495  0.6564  8.9202  3.0324 11.549  2.8543 -2.629137      4.164453  
1 1 1 22 2  17 o 6.7636  1.9910 0.2698  0.4638  -0.0964 0.6507  0.6480  0.6613  5.8066  2.6254 7.7206  2.9938 -1.913955      3.981917  
1 1 1 22 2  18 o 5.9936  1.9322 -0.2045 0.5232  0.1130  0.7332  -0.5339 0.7468  6.5268  2.8791 5.4603  2.5777 1.066524       3.864396  
1 1 1 22 2  19 o 8.6966  2.2228 0.9142  0.5109  0.5145  0.6789  1.4365  0.7760  7.2280  2.9552 10.165  3.3211 -2.937163      4.445535  
1 1 1 22 2  20 o 7.2896  2.1040 0.4051  0.4695  0.0872  0.5744  1.0449  0.8149  5.8019  2.5550 8.7773  3.3434 -2.975347      4.207900  
1 1 1 22 2  21 o 9.8242  2.2050 1.3602  0.4786  1.3918  0.5800  1.2926  0.8474  10.322  2.7567 9.3264  3.4422 0.9956512      4.410000  
1 1 1 22 3  0  o 42.121  1.0096 17.892  0.8494  17.892  0.8494  17.892  0.8494  42.121  1.0096 42.121  1.0096 0.000000       0.000000  
1 1 1 22 3  1  o 24.269  0.9737 6.0398  0.4726  6.1266  0.6688  5.9534  0.6678  24.447  1.3679 24.091  1.3860 0.3559818      1.947354  
1 1 1 22 3  2  o 9.2405  2.0011 0.9350  0.4234  0.5576  0.5884  1.3402  0.6098  7.6685  2.8608 10.812  2.7987 -3.143965      4.002125  
1 1 1 22 3  3  o 15.238  1.4439 2.4583  0.4399  2.3927  0.6242  2.5229  0.6199  15.022  2.0778 15.455  2.0054 -0.4334803     2.887766  
1 1 1 22 3  4  o 18.132  1.2341 3.4362  0.4424  2.8107  0.6142  4.1106  0.6378  16.354  1.8779 19.909  1.6017 -3.555298      2.468236  
1 1 1 22 3  5  o 9.9605  1.9576 1.1347  0.4202  1.5316  0.5981  0.7477  0.5905  11.593  2.6381 8.3280  2.8930 3.265114       3.915181  
1 1 1 22 3  6  o 7.8419  2.0159 0.6008  0.4209  0.8603  0.5959  0.3425  0.5945  8.7573  2.9102 6.9264  2.7903 1.830898       4.031709  
1 1 1 22 3  7  o 9.1525  2.0045 0.9387  0.4265  1.3341  0.6032  0.5432  0.6031  10.716  2.7882 7.5894  2.8806 3.126290       4.008994  
1 1 1 22 3  8  o 16.277  1.3653 2.8074  0.4439  2.9405  0.6252  2.6722  0.6304  16.693  1.8727 15.861  1.9873 0.8320045      2.730618  
1 1 1 22 3  9  o 17.662  1.2785 3.2813  0.4514  3.3675  0.6359  3.1937  0.6410  17.912  1.7750 17.413  1.8405 0.4992275      2.556999  
1 1 1 22 3  10 f 8.5969  1.9984 0.7745  0.4347  1.2777  0.6131  0.2656  0.6165  10.438  2.8553 6.7557  2.7966 3.682414       3.996707  
1 1 1 22 3  11 o 6.8261  1.9829 0.3084  0.4343  0.3248  0.6023  0.2905  0.6270  6.8324  2.7868 6.8197  2.8215 0.1272631E-01  3.965733  
1 1 1 22 3  12 o 6.2046  1.8969 0.0161  0.4542  0.3760  0.6023  -0.4589 0.6918  6.9484  2.8046 5.4609  2.5548 1.487450       3.793752  
1 1 1 22 3  13 o 8.7572  2.2211 0.8711  0.4997  0.6974  0.7086  1.0429  0.7048  8.1783  3.1170 9.3360  3.1650 -1.157736      4.442122  
1 1 1 22 3  14 o 8.6954  2.2310 0.8522  0.5049  0.6808  0.7017  1.0363  0.7272  8.0963  3.0970 9.2944  3.2120 -1.198101      4.461901  
1 1 1 22 3  15 o 10.257  2.0802 1.2931  0.4518  1.1125  0.6336  1.4800  0.6445  9.5161  2.9913 10.999  2.8915 -1.482588      4.160378  
1 1 1 22 3  16 o 6.3877  1.9150 0.1128  0.4522  0.5796  0.6334  -0.3723 0.6458  7.4807  2.9241 5.2946  2.4736 2.186120       3.830000  
1 1 1 22 3  17 o 7.1545  2.0287 0.4084  0.4638  0.0196  0.6509  0.8094  0.6611  6.0522  2.6856 8.2567  3.0413 -2.204531      4.057360  
1 1 1 22 3  18 o 5.4643  1.8060 -0.3858 0.4919  -0.4811 0.7355  -0.3087 0.6618  5.4779  2.5778 5.4507  2.5300 0.2720261E-01  3.611942  
1 1 1 22 3  19 o 5.8416  1.8945 -0.1890 0.5177  0.1964  0.6127  -1.1506 0.9678  6.2172  2.6878 5.4660  2.6707 0.7511988      3.789052  
1 1 1 22 3  20 o 5.8462  1.9069 -0.1109 0.4923  0.1121  0.5636  -0.8292 1.0115  5.8166  2.5463 5.8759  2.8391 -0.5931854E-01 3.813704  
1 1 1 22 3  21 o 12.008  2.0594 2.0537  0.4963  2.3008  0.6013  1.5250  0.8794  14.082  2.1349 9.9327  3.5224 4.149636       4.118820  
1 1 1 22 4  0  o 5.4350  3.2068 0.4058  0.5846  0.4058  0.5846  0.4058  0.5846  5.4350  3.2068 5.4350  3.2068 0.000000       0.000000  
1 1 1 22 4  1  o 8.1781  2.0293 0.6891  0.4196  0.9117  0.5918  0.4641  0.5950  9.0081  2.8977 7.3481  2.8417 1.659946       4.058615  
1 1 1 22 4  2  o 25.683  0.9292 6.7529  0.4760  6.1066  0.6624  7.4428  0.6845  24.393  1.3579 26.973  1.2688 -2.580770      1.858385  
1 1 1 22 4  3  o 18.741  1.1809 3.6589  0.4415  3.9659  0.6263  3.3557  0.6224  19.552  1.6016 17.929  1.7358 1.623310       2.361799  
1 1 1 22 4  4  o 7.4574  2.0548 0.4661  0.4530  0.1790  0.7066  0.6665  0.5902  6.8912  2.9299 8.0235  2.8817 -1.132323      4.109553  
1 1 1 22 4  5  o 7.0880  2.0432 0.3385  0.4528  0.3434  0.6972  0.3348  0.5955  7.2687  2.9872 6.9073  2.7884 0.3613896      4.086433  
1 1 1 22 4  6  o 8.4991  2.2069 0.7185  0.5085  1.0665  0.7249  0.3813  0.7135  9.5891  3.2099 7.4092  3.0296 2.179883       4.413780  
1 1 1 22 4  7  o 16.876  1.5934 3.0738  0.5363  2.7889  0.7481  3.3749  0.7691  16.026  2.3341 17.725  2.1696 -1.698984      3.186703  
1 1 1 22 4  8  o 9.0198  2.2436 0.9012  0.5060  0.7418  0.7140  1.0620  0.7171  8.4730  3.1532 9.5667  3.1926 -1.093678      4.487246  
1 1 1 22 4  9  o 9.8890  2.1693 1.0836  0.5186  0.4508  0.7214  1.7604  0.7461  7.6106  3.0705 12.167  3.0653 -4.556643      4.338655  
1 1 1 22 4  10 o 6.0966  1.9499 -0.1912 0.5088  -0.1582 0.7190  -0.2242 0.7201  6.1560  2.7728 6.0373  2.7422 0.1187010      3.899759  
1 1 1 22 4  11 o 17.192  1.9262 3.5384  0.6082  4.2291  0.8031  2.6099  0.9312  19.821  2.0259 14.563  3.2766 5.258038       3.852330  
1 1 1 22 4  12 o 9.6878  2.4706 1.1240  0.6259  0.7959  0.8950  1.4382  0.8757  8.7466  3.4597 10.629  3.5279 -1.882498      4.941209  
1 1 1 22 4  13 o 13.830  2.1062 2.0316  0.5391  3.2868  0.9782  1.4840  0.6461  16.543  3.0718 11.118  2.8824 5.424432       4.212359  
1 1 1 22 4  14 o 5.8251  1.8797 -0.2744 0.4788  0.0264  0.7547  -0.4769 0.6193  6.5728  2.9073 5.0774  2.3833 1.495378       3.759326  
1 1 1 22 4  15 o 6.3728  1.8882 0.0234  0.4488  -0.6104 0.6321  0.6675  0.6373  4.8993  2.3374 7.8463  2.9660 -2.947073      3.776310  
1 1 1 22 4  16 o 6.3592  1.9430 0.1679  0.4531  0.0696  0.6365  0.2690  0.6453  6.1073  2.6895 6.6111  2.8050 -0.5037527     3.886054  
1 1 1 22 4  17 o 11.429  2.0655 1.5839  0.4543  1.4592  0.5561  1.8340  0.7877  11.026  2.5674 11.831  3.2364 -0.8045740     4.131042  
1 1 1 22 4  18 o 8.3712  2.1729 0.8518  0.4597  0.8539  0.5555  0.8472  0.8190  8.3307  2.8099 8.4117  3.3151 -0.8100796E-01 4.345703  
1 1 1 22 4  19 o 15.568  1.7533 2.6925  0.5160  2.1112  0.6362  3.8098  0.8819  13.205  2.4997 17.930  2.4593 -4.725012      3.506663  
1 1 1 22 4  20 o 7.8282  2.3037 0.6284  0.5404  0.4948  0.6308  0.9969  1.0476  7.0056  2.8539 8.6507  3.6171 -1.645082      4.607419  
1 1 1 22 4  21 o 6.8084  2.0560 0.2386  0.4707  -0.0969 0.5687  0.9678  0.8384  5.2874  2.4110 8.3294  3.3309 -3.042015      4.111949  
1 1 1 22 5  0  o 18.024  1.7411 3.4090  0.6169  3.4090  0.6169  3.4090  0.6169  18.024  1.7411 18.024  1.7411 0.000000       0.000000  
1 1 1 22 5  1  o 6.0454  1.8784 -0.0340 0.4390  -0.2215 0.6779  0.1015  0.5762  5.9079  2.6750 6.1830  2.6379 -0.2751470     3.756840  
1 1 1 22 5  2  o 16.427  1.5867 2.9059  0.5200  3.1142  0.7340  2.6959  0.7369  17.066  2.1505 15.788  2.3337 1.277934       3.173448  
1 1 1 22 5  3  o 8.8439  2.0986 0.7525  0.4971  1.4626  0.7062  0.0553  0.6998  11.117  3.0749 6.5707  2.8569 4.546272       4.197220  
1 1 1 22 5  4  o 10.007  2.2079 1.1503  0.5062  0.7703  0.7017  1.5625  0.7308  8.5562  3.1352 11.458  3.1098 -2.901966      4.415898  
1 1 1 22 5  5  o 6.2971  1.9010 0.0410  0.4490  0.4046  0.5743  -0.5307 0.7202  7.0482  2.7766 5.5461  2.5973 1.502120       3.801998  
1 1 1 22 5  6  o 12.574  1.8615 1.6757  0.4649  0.9826  0.5965  2.7490  0.7422  9.2366  2.9020 15.912  2.3323 -6.675521      3.723042  
1 1 1 22 5  7  o 11.588  1.8665 1.5364  0.4237  1.3610  0.5910  1.7218  0.6077  10.850  2.7250 12.326  2.5515 -1.476804      3.732996  
1 1 1 22 5  8  o 7.5534  2.0033 0.5398  0.4137  0.3928  0.5831  0.6886  0.5869  7.0357  2.7895 8.0711  2.8759 -1.035355      4.006545  
1 1 1 22 5  9  f 9.8660  2.0766 1.1567  0.4459  1.3191  0.5938  0.9467  0.6754  10.636  2.7659 9.0964  3.0983 1.539263       4.153295  
1 1 1 22 5  10 o 8.3227  2.1015 0.7077  0.4711  1.1371  0.6602  0.2621  0.6725  9.7530  3.0509 6.8923  2.8909 2.860650       4.203015  
1 1 1 22 5  11 o 11.416  1.8893 1.5500  0.4835  2.5046  0.6769  0.5559  0.6908  15.115  2.2392 7.7174  3.0436 7.397670       3.778537  
1 1 1 22 5  12 o 6.0234  1.8894 -0.0428 0.4528  -0.0095 0.6705  -0.0707 0.6139  6.2089  2.7442 5.8379  2.5978 0.3710284      3.778749  
1 1 1 22 5  13 o 14.632  1.7818 2.5483  0.4844  3.1172  0.6445  1.8097  0.7344  17.072  1.8876 12.193  3.0226 4.878213       3.563597  
1 1 1 22 5  14 o 6.1422  1.9369 -0.0450 0.4760  -0.1098 0.6228  0.0459  0.7382  5.7545  2.5869 6.5300  2.8835 -0.7754374     3.873865  
1 1 1 22 5  15 o 9.1026  2.2358 0.9366  0.5418  1.6329  0.7916  0.3231  0.7431  11.142  3.3124 7.0634  3.0040 4.078419       4.471685  
1 1 1 22 5  16 o 10.039  2.3558 1.3390  0.5674  0.9900  0.8143  1.6683  0.7910  8.8919  3.3552 11.186  3.3079 -2.294151      4.711631  
1 1 1 22 5  17 o 6.9277  2.0749 0.2633  0.4860  0.0470  0.6145  0.6246  0.7941  5.9804  2.6372 7.8749  3.2041 -1.894472      4.149805  
1 1 1 22 5  18 o 7.6935  2.1204 0.6736  0.4618  0.7463  0.5564  0.5126  0.8282  7.8599  2.8002 7.5272  3.1849 0.3326898      4.240850  
1 1 1 22 5  19 o 5.2883  1.7634 -0.3569 0.4621  -0.2445 0.5617  -0.5924 0.8129  5.0530  2.3399 5.5236  2.6389 -0.4705243     3.526857  
1 1 1 22 5  20 o 6.1980  2.0025 0.0123  0.5234  0.1398  0.6115  -0.3375 1.0127  6.0128  2.6420 6.3831  3.0099 -0.3703675     4.004998  
1 1 1 22 6  0  o 4.0763  2.8838 -0.7788 0.8877  -0.7788 0.8877  -0.7788 0.8877  4.0763  2.8838 4.0763  2.8838 0.000000       0.000000  
1 1 1 22 6  1  o 7.5043  2.1701 0.1549  0.4795  -0.1559 0.5614  0.9935  0.9221  5.4765  2.4592 9.5320  3.5762 -4.055532      4.340177  
1 1 1 22 6  2  f 10.434  1.9391 1.2601  0.4101  1.2993  0.5728  1.2189  0.5876  10.619  2.6921 10.250  2.7915 0.3689566      3.878110  
1 1 1 22 6  3  o 11.865  1.7519 1.5815  0.4101  1.9170  0.5796  1.2452  0.5803  13.362  2.1687 10.369  2.7519 2.993385       3.503791  
1 1 1 22 6  4  o 8.6241  1.9932 0.8273  0.4011  0.6508  0.5623  1.0101  0.5722  7.8892  2.8147 9.3590  2.8230 -1.469795      3.986472  
1 1 1 22 6  5  o 5.8513  1.7825 -0.0628 0.3992  -0.4594 0.5617  0.3418  0.5673  4.8785  2.2863 6.8241  2.7354 -1.945612      3.565045  
1 1 1 22 6  6  o 10.355  1.9182 1.2367  0.4081  1.5240  0.5829  0.9606  0.5715  11.562  2.5861 9.1474  2.8338 2.414247       3.836444  
1 1 1 22 6  7  o 6.3926  1.9135 0.1504  0.4247  0.2694  0.5651  -0.0041 0.6437  6.5909  2.6958 6.1943  2.7164 0.3966489      3.827028  
1 1 1 22 6  8  o 7.5702  2.0804 0.5026  0.4557  0.3457  0.6365  0.6676  0.6528  7.0455  2.8679 8.0948  3.0145 -1.049342      4.160786  
1 1 1 22 6  9  o 15.160  1.6604 2.5675  0.4807  3.1264  0.6818  2.0152  0.6777  17.092  1.9945 13.229  2.6552 3.863576       3.320892  
1 1 1 22 6  10 o 7.0955  1.9876 0.3248  0.4395  0.7807  0.6546  -0.0492 0.5929  8.3897  3.0326 5.8014  2.5701 2.588368       3.975232  
1 1 1 22 6  11 o 19.765  1.1394 4.1057  0.4500  4.2131  0.6290  3.9932  0.6439  20.054  1.5683 19.475  1.6532 0.5792885      2.278722  
1 1 1 22 6  12 o 5.6077  1.7806 -0.1258 0.4166  -0.0909 0.5862  -0.1613 0.5921  5.6698  2.5303 5.5455  2.5060 0.1243277      3.561180  
1 1 1 22 6  13 o 8.3220  2.0742 0.7873  0.4306  0.7448  0.6027  0.8316  0.6155  8.1562  2.9136 8.4878  2.9530 -0.3315372     4.148410  
1 1 1 22 6  14 o 10.472  1.8979 1.2859  0.3935  1.1328  0.5057  1.5210  0.6264  9.7634  2.5587 11.180  2.8038 -1.416361      3.795809  
1 1 1 22 6  15 o 8.3980  2.1113 0.8527  0.4336  0.8858  0.5249  0.7817  0.7690  8.5339  2.7275 8.2621  3.2234 0.2718687      4.222534  
1 1 1 22 6  16 o 12.452  1.9269 1.9267  0.4455  2.0309  0.5379  1.6992  0.7950  13.595  1.9784 11.310  3.3073 2.285517       3.853861  
1 1 1 22 6  17 o 10.005  2.2058 1.3424  0.5025  1.5458  0.6387  1.0117  0.8144  11.091  2.8612 8.9199  3.3580 2.170687       4.411633  
1 1 1 22 6  18 o 8.8915  2.3718 1.0618  0.5773  0.9515  0.8112  1.1750  0.8217  8.5618  3.3167 9.2212  3.3913 -0.6594143     4.743605  
1 1 1 22 6  19 o 13.332  2.2828 2.4216  0.6026  2.4375  0.8364  2.4045  0.8690  13.468  3.1569 13.196  3.2984 0.2718792      4.565674  
1 1 1 22 6  20 o 8.0278  2.2559 0.7344  0.5538  0.3018  0.7294  1.3231  0.8508  6.6582  2.9058 9.3973  3.4514 -2.739154      4.511746  
1 1 1 22 7  0  o 15.482  1.9167 2.5715  0.5786  2.5715  0.5786  2.5715  0.5786  15.482  1.9167 15.482  1.9167 0.000000       0.000000  
1 1 1 22 7  1  o 6.5246  1.9443 0.1832  0.4269  0.1956  0.6724  0.1748  0.5524  6.7853  2.8704 6.2638  2.6233 0.5215416      3.888580  
1 1 1 22 7  2  o 7.6355  2.0998 0.5053  0.4648  0.6807  0.6651  0.3379  0.6498  8.1846  3.0439 7.0864  2.8933 1.098201       4.199620  
1 1 1 22 7  3  o 6.5132  1.9283 0.1990  0.4229  0.3150  0.5537  0.0365  0.6553  6.6913  2.6940 6.3352  2.7597 0.3561082      3.856600  
1 1 1 22 7  4  o 5.8335  1.7907 0.0102  0.3901  -0.0929 0.5451  0.1185  0.5584  5.5353  2.4568 6.1317  2.6058 -0.5963554     3.581339  
1 1 1 22 7  5  o 8.0848  1.7734 0.3556  0.4189  -0.5810 0.5616  1.5295  0.6288  4.6791  2.2208 11.491  2.7655 -6.811434      3.546853  
1 1 1 22 7  6  o 7.0422  1.9637 0.2759  0.4418  0.7728  0.6288  -0.2085 0.6209  8.4371  2.9799 5.6473  2.5583 2.789857       3.927436  
1 1 1 22 7  7  o 16.570  1.4047 2.9220  0.4649  2.7329  0.6475  3.1234  0.6681  15.998  2.0236 17.142  1.9487 -1.144492      2.809315  
1 1 1 22 7  8  o 6.1143  1.8254 0.0125  0.4176  -0.5120 0.6109  0.4728  0.5723  5.0176  2.3577 7.2109  2.7873 -2.193327      3.650741  
1 1 1 22 7  9  o 16.191  1.4110 2.7547  0.4465  2.0552  0.5900  3.6923  0.6831  13.750  2.1455 18.632  1.8331 -4.882309      2.821921  
1 1 1 22 7  10 o 9.4845  1.9757 1.0674  0.4111  1.3368  0.5756  0.7868  0.5874  10.641  2.6992 8.3279  2.8859 2.313176       3.951469  
1 1 1 22 7  11 o 10.322  1.9779 1.2642  0.4178  1.1790  0.5706  1.3628  0.6135  9.9649  2.7666 10.680  2.8274 -0.7152233     3.955816  
1 1 1 22 7  12 o 10.294  1.9644 1.2593  0.4202  0.9825  0.5837  1.5569  0.6053  9.0916  2.8732 11.497  2.6795 -2.405056      3.928734  
1 1 1 22 7  13 o 14.147  1.7590 2.5144  0.4238  2.8519  0.5100  1.7619  0.7616  16.465  1.5488 11.829  3.1588 4.636725       3.518073  
1 1 1 22 7  14 o 9.0662  2.0878 0.8279  0.4160  0.4956  0.4938  1.6415  0.7726  6.9382  2.6142 11.194  3.2561 -4.256064      4.175627  
1 1 1 22 7  15 o 7.1871  2.0552 0.4100  0.4232  0.2549  0.5041  0.7802  0.7790  6.1152  2.5300 8.2591  3.2397 -2.143910      4.110500  
1 1 1 22 7  16 o 7.7687  2.1018 0.6415  0.4269  0.5978  0.5072  0.7478  0.7903  7.3379  2.6678 8.1994  3.2486 -0.8614764     4.203625  
1 1 1 22 7  17 o 7.2104  2.0743 0.4188  0.4345  0.2333  0.5174  0.8625  0.8002  6.0378  2.5343 8.3831  3.2844 -2.345281      4.148505  
1 1 1 22 7  18 o 6.0392  1.9259 -0.0435 0.4577  -0.2138 0.5549  0.3194  0.8097  5.0813  2.3425 6.9972  3.0577 -1.915860      3.851819  
1 1 1 22 7  19 o 5.7731  1.8760 -0.1398 0.4981  0.1843  0.5769  -1.0893 0.9874  6.0179  2.6049 5.5283  2.7003 0.4896541      3.751973  
1 1 1 22 7  20 o 6.6490  2.1482 -0.0245 0.6045  -0.4348 0.7475  0.7507  1.0274  5.3848  2.5588 7.9133  3.4513 -2.528430      4.296350  
1 1 1 22 8  0  o 5.4002  3.1228 0.4266  0.5367  0.4266  0.5367  0.4266  0.5367  5.4002  3.1228 5.4002  3.1228 0.000000       0.000000  
1 1 1 22 8  1  o 6.0755  1.8389 0.0837  0.4000  0.1959  0.5441  -0.0483 0.5902  6.2930  2.6174 5.8580  2.5837 0.4350367      3.677806  
1 1 1 22 8  2  o 13.068  1.6505 1.8777  0.4204  1.8888  0.5707  1.8644  0.6214  13.269  2.1506 12.867  2.5042 0.4018841      3.300902  
1 1 1 22 8  3  o 13.506  1.8851 2.0912  0.4886  1.8831  0.7638  2.2354  0.6358  12.604  3.0571 14.408  2.2063 -1.804506      3.770146  
1 1 1 22 8  4  o 6.1327  1.9675 -0.2516 0.5271  -0.0979 0.7468  -0.4043 0.7442  6.4131  2.8591 5.8523  2.7036 0.5608363      3.934930  
1 1 1 22 8  5  o 15.122  1.4460 2.4474  0.4359  2.6529  0.6154  2.2405  0.6175  15.805  1.9468 14.438  2.1386 1.367197       2.892013  
1 1 1 22 8  6  o 8.2331  1.9455 0.6895  0.4000  1.1487  0.5913  0.3022  0.5430  9.8869  2.8398 6.5794  2.6600 3.307579       3.891032  
1 1 1 22 8  7  o 5.9006  1.7886 0.0632  0.3832  -0.1216 0.5407  0.2496  0.5431  5.4052  2.4206 6.3960  2.6338 -0.9908905     3.577188  
1 1 1 22 8  8  o 7.3255  1.9304 0.5121  0.3874  0.2989  0.5355  0.7463  0.5613  6.4956  2.6351 8.1554  2.8215 -1.659779      3.860709  
1 1 1 22 8  9  o 10.490  1.8411 1.2578  0.4005  0.7675  0.5403  1.8557  0.5966  8.2161  2.7712 12.764  2.4246 -4.548347      3.682149  
1 1 1 22 8  10 o 7.7923  1.9669 0.6465  0.3999  0.8706  0.5443  0.3837  0.5894  8.6511  2.7787 6.9336  2.7844 1.717460       3.933726  
1 1 1 22 8  11 o 7.0788  1.8261 0.3598  0.3491  0.0261  0.4383  0.9389  0.5775  5.2386  2.2692 8.9190  2.8617 -3.680373      3.652212  
1 1 1 22 8  12 o 8.0540  2.0586 0.6609  0.3893  0.5569  0.4556  0.9424  0.7495  7.1853  2.5367 8.9227  3.2430 -1.737392      4.117245  
1 1 1 22 8  13 o 6.3488  1.8595 0.2646  0.3942  0.4742  0.4643  -0.2767 0.7461  6.8079  2.5409 5.8898  2.7156 0.9181418      3.718943  
1 1 1 22 8  14 o 6.4858  1.9550 0.1194  0.4048  -0.0832 0.4749  0.6582  0.7744  5.0539  2.2658 7.9177  3.1867 -2.863731      3.910071  
1 1 1 22 8  15 o 6.8512  1.9707 0.4016  0.4239  0.5523  0.5087  0.0591  0.7669  7.1674  2.6627 6.5350  2.9058 0.6323614      3.941304  
1 1 1 22 8  16 o 6.1065  1.9559 0.0050  0.4556  0.0618  0.5203  -0.1820 0.9440  5.6065  2.4505 6.6064  3.0493 -0.9998522     3.911885  
1 1 1 22 8  17 o 7.3487  2.1608 0.5023  0.4681  0.4554  0.5373  0.6501  0.9539  6.7491  2.6771 7.9482  3.3926 -1.199081      4.321629  
1 1 1 22 8  18 o 8.9649  2.1675 1.1285  0.4845  1.3017  0.5594  0.6090  0.9688  10.101  2.7117 7.8293  3.3822 2.271261       4.335040  
1 1 1 22 8  19 o 7.4022  2.1463 0.6114  0.4658  0.6496  0.5253  0.4708  1.0076  7.3142  2.7081 7.4902  3.3307 -0.1760702     4.292680  
1 1 1 22 9  0  o 13.939  2.7172 2.2374  0.6765  2.2374  0.6765  2.2374  0.6765  13.939  2.7172 13.939  2.7172 0.000000       0.000000  
1 1 1 22 9  1  o 15.506  1.5294 2.5871  0.4741  2.5672  0.6599  2.6084  0.6815  15.458  2.1346 15.553  2.1908 -0.9498596E-01 3.058772  
1 1 1 22 9  2  o 13.145  1.8242 2.0116  0.4690  2.9895  0.6689  1.0662  0.6577  16.748  1.9968 9.5412  3.0534 7.207232       3.648321  
1 1 1 22 9  3  o 7.6636  2.0101 0.5903  0.4122  0.4637  0.6291  0.6856  0.5457  7.3636  2.9043 7.9637  2.7796 -0.6001587     4.020128  
1 1 1 22 9  4  o 6.6577  1.9697 0.1841  0.4273  0.4724  0.7061  0.0175  0.5367  7.5796  3.0460 5.7358  2.4980 1.843870       3.939361  
1 1 1 22 9  5  o 5.2634  1.7364 -0.4464 0.4522  -0.5862 0.6845  -0.3381 0.6024  5.2542  2.4767 5.2726  2.4345 -0.1835251E-01 3.472881  
1 1 1 22 9  6  o 8.6738  2.0205 0.8327  0.4142  0.5600  0.5557  1.1737  0.6213  7.4496  2.7799 9.8979  2.9329 -2.448306      4.040954  
1 1 1 22 9  7  o 5.8867  1.7532 -0.0026 0.3811  0.4671  0.5472  -0.4449 0.5310  7.0822  2.7281 4.6912  2.2028 2.391001       3.506448  
1 1 1 22 9  8  o 5.8652  1.7806 0.0554  0.3814  -0.1481 0.5321  0.2703  0.5470  5.2840  2.3824 6.4464  2.6470 -1.162375      3.561225  
1 1 1 22 9  9  o 5.7830  1.7683 -0.0017 0.3854  -0.2598 0.5343  0.2782  0.5565  5.0614  2.3189 6.5046  2.6702 -1.443249      3.536578  
1 1 1 22 9  10 o 10.461  1.9469 1.2293  0.3721  1.1544  0.4286  1.4584  0.7498  10.114  2.1808 10.808  3.2259 -0.6934299     3.893830  
1 1 1 22 9  11 o 8.8151  2.1302 0.8551  0.3878  0.8162  0.4310  1.0201  0.8885  8.3882  2.4295 9.2419  3.4997 -0.8537560     4.260343  
1 1 1 22 9  12 o 5.9843  1.8886 0.0623  0.3883  0.1274  0.4305  -0.2219 0.8994  5.4507  2.3009 6.5179  2.9956 -1.067170      3.777265  
1 1 1 22 9  13 o 9.4359  2.1964 0.9133  0.3990  0.7295  0.4433  1.6977  0.9157  7.8574  2.5061 11.014  3.6077 -3.156954      4.392703  
1 1 1 22 9  14 f 10.821  2.1231 1.4692  0.4253  1.4659  0.4773  1.4816  0.9370  11.309  2.1884 10.332  3.6388 0.9762678      4.246175  
1 1 1 22 9  15 o 9.1690  2.2501 0.8541  0.4290  0.6384  0.4813  1.6872  0.9458  7.4481  2.6095 10.890  3.6665 -3.441808      4.500271  
1 1 1 22 9  16 o 14.395  1.9694 2.5665  0.4346  2.5703  0.4840  2.5508  0.9872  15.482  1.5632 13.309  3.6154 2.172948       3.938891  
1 1 1 22 9  17 o 5.8041  1.8410 0.0519  0.4090  0.1459  0.4720  -0.2314 0.8191  5.5682  2.3819 6.0400  2.8079 -0.4718499     3.682081  
1 1 1 22 9  18 f 8.6494  2.1756 0.8078  0.4271  0.5368  0.4933  1.6189  0.8534  6.8918  2.6083 10.407  3.4828 -3.515253      4.351181  
1 1 1 22 9  19 o 8.5213  2.1308 0.9969  0.4337  1.0037  0.5065  0.9781  0.8399  8.7335  2.6604 8.3091  3.3292 0.4244137      4.261592  
1 1 1 22 10 0  o 20.823  1.3627 4.4635  0.5625  4.4635  0.5625  4.4635  0.5625  20.823  1.3627 20.823  1.3627 0.000000       0.000000  
1 1 1 22 10 1  o 5.4086  1.6885 -0.0960 0.3692  0.1550  0.5013  -0.3935 0.5458  5.9394  2.4937 4.8777  2.2771 1.061706       3.376921  
1 1 1 22 10 2  o 13.272  1.5141 1.9489  0.3871  2.1006  0.5235  1.7657  0.5751  14.050  1.8631 12.493  2.3871 1.557152       3.028103  
1 1 1 22 10 3  o 6.5465  1.8400 0.2969  0.3657  0.0963  0.4918  0.5450  0.5469  5.7150  2.4376 7.3780  2.7570 -1.662978      3.680060  
1 1 1 22 10 4  o 5.9285  1.7747 0.0834  0.3673  -0.1237 0.4887  0.3525  0.5569  5.1186  2.2965 6.7384  2.7064 -1.619845      3.549431  
1 1 1 22 10 5  o 15.908  1.2621 2.6663  0.4000  2.4183  0.5397  2.9685  0.5959  15.092  1.7881 16.724  1.7816 -1.632347      2.524182  
1 1 1 22 10 6  o 12.898  1.8205 1.8953  0.4507  1.6781  0.5971  2.1828  0.6869  12.039  2.5571 13.756  2.5918 -1.716710      3.640913  
1 1 1 22 10 7  o 6.2543  1.8733 0.0657  0.3961  -0.1720 0.4936  0.4960  0.6640  5.0319  2.2802 7.4767  2.9727 -2.444872      3.746528  
1 1 1 22 10 8  o 11.519  1.9344 1.3017  0.3488  1.1552  0.3809  2.0633  0.8684  10.247  1.9293 12.792  3.3534 -2.545086      3.868779  
1 1 1 22 10 9  o 19.269  1.2366 3.3015  0.3569  3.0125  0.3856  5.0283  0.9426  17.139  1.1251 21.399  2.2025 -4.260246      2.473194  
1 1 1 22 10 10 o 5.9850  1.8483 0.1451  0.3275  0.1860  0.3545  -0.0932 0.8552  5.3276  2.1512 6.6423  3.0062 -1.314762      3.696603  
1 1 1 22 10 11 o 8.4901  2.0966 0.3689  0.3364  0.1359  0.3607  1.9242  0.9319  5.1432  2.1346 11.837  3.6092 -6.693885      4.193213  
1 1 1 22 10 12 o 8.0751  1.8129 0.8384  0.3327  0.9776  0.3702  0.2548  0.7583  9.2488  2.0554 6.9014  2.9870 2.347435       3.625817  
1 1 1 22 10 13 o 7.2588  1.7353 0.6374  0.3414  0.8867  0.3802  -0.4000 0.7755  8.7465  2.1789 5.7711  2.7013 2.975425       3.470525  
1 1 1 22 10 14 o 11.797  1.8297 1.6235  0.3565  1.5990  0.4003  1.7175  0.7845  12.229  1.6366 11.366  3.2730 0.8628225      3.659371  
1 1 1 22 10 15 o 5.8243  1.7709 0.1709  0.3591  0.3309  0.4051  -0.4165 0.7761  5.9859  2.3386 5.6628  2.6599 0.3230972      3.541741  
1 1 1 22 10 16 o 7.1045  2.0394 0.4547  0.3960  0.3660  0.4523  0.7462  0.8199  6.2232  2.4600 7.9858  3.2535 -1.762563      4.078855  
1 1 1 22 10 17 o 8.0916  2.0338 0.8573  0.4133  0.9686  0.4768  0.5209  0.8287  8.7790  2.5595 7.4042  3.1614 1.374823       4.067560  
1 1 1 22 10 18 o 8.4008  2.1628 0.7530  0.4088  0.5165  0.4633  1.5833  0.8681  6.7138  2.5316 10.088  3.5073 -3.373885      4.325549  
1 1 1 22 11 0  o 5.4547  3.0497 0.4660  0.4914  0.4660  0.4914  0.4660  0.4914  5.4547  3.0497 5.4547  3.0497 0.000000       0.000000  
1 1 1 22 11 1  o 13.913  1.2524 2.0546  0.3481  2.0985  0.4851  2.0080  0.4999  14.088  1.7218 13.738  1.8193 0.3501539      2.504899  
1 1 1 22 11 2  o 6.9749  1.8281 0.4754  0.3415  0.3734  0.4739  0.5855  0.4924  6.5380  2.5347 7.4119  2.6350 -0.8739047     3.656191  
1 1 1 22 11 3  o 4.0034  1.3686 -0.6661 0.3314  -0.7954 0.4592  -0.5256 0.4789  3.7452  1.8322 4.2617  2.0335 -0.5165014     2.737159  
1 1 1 22 11 4  o 9.1594  1.7227 0.9494  0.3355  0.5892  0.4598  1.3595  0.4906  7.3773  2.5536 10.941  2.3131 -3.564187      3.445495  
1 1 1 22 11 5  o 10.138  1.6105 1.1902  0.3275  1.4711  0.4408  0.8445  0.4891  11.737  1.8780 8.5398  2.6169 3.196766       3.221052  
1 1 1 22 11 6  o 8.9470  1.7618 0.9025  0.2671  0.9184  0.2874  0.8019  0.7227  9.3710  1.5337 8.5230  3.1723 0.8479805      3.523597  
1 1 1 22 11 7  o 16.751  2.2213 3.3855  0.7250  4.0005  1.0487  2.8226  1.0033  18.573  2.8232 14.929  3.4301 3.643910       4.442536  
1 1 1 22 11 8  o 10.719  2.3375 1.5269  0.5821  1.8624  0.7305  0.9431  0.9636  12.328  2.9895 9.1105  3.5941 3.217216       4.674902  
1 1 1 22 11 9  o 6.3438  1.9401 -0.1986 0.5074  0.6594  0.7208  -1.0410 0.7143  7.9493  3.1168 4.7384  2.3112 3.210862       3.880178  
1 1 1 22 11 10 o 8.7400  2.1087 0.7610  0.5248  -0.1150 0.7335  1.6800  0.7513  6.1020  2.7705 11.378  3.1797 -5.276046      4.217366  
1 1 1 22 11 11 o 11.236  2.3107 1.6734  0.5501  1.7141  0.7912  1.6354  0.7653  11.348  3.2933 11.125  3.2422 0.2233858      4.621446  
1 1 1 22 11 12 o 5.8102  1.9033 -0.3334 0.5313  -0.1338 0.7596  -0.5246 0.7433  6.1525  2.8004 5.4680  2.5785 0.6845427      3.806639  
1 1 1 22 11 13 o 8.9494  2.2967 0.9836  0.5536  0.5571  0.7854  1.4049  0.7805  7.6628  3.1632 10.236  3.3307 -2.573094      4.593458  
1 1 1 22 11 14 o 7.0789  2.1503 0.3663  0.5484  0.4145  0.7681  0.3162  0.7833  7.1708  3.0520 6.9871  3.0300 0.1837449      4.300692  
1 1 1 22 11 15 o 7.0790  1.9523 0.4124  0.2929  0.3344  0.3146  0.9200  0.8025  5.7197  2.0988 8.4384  3.2927 -2.718687      3.904698  
1 1 1 22 11 16 o 7.7982  1.8331 0.7989  0.3305  0.9091  0.3614  0.2352  0.8175  8.7911  2.0844 6.8053  3.0161 1.985786       3.666235  
1 1 1 22 11 17 o 12.332  1.8851 1.9525  0.3736  1.9713  0.4167  1.8755  0.8436  13.484  1.5452 11.180  3.4391 2.303580       3.770262  
1 1 1 22 12 0  o 10.236  2.5912 1.2798  0.4581  1.2798  0.4581  1.2798  0.4581  10.236  2.5912 10.236  2.5912 0.000000       0.000000  
1 1 1 22 12 1  o 8.7337  1.6674 0.8561  0.3203  0.4363  0.4456  1.3051  0.4608  6.7024  2.4916 10.765  2.2164 -4.062675      3.334731  
1 1 1 22 12 2  o 5.2278  1.5870 0.0348  0.3024  0.1659  0.4171  -0.1106 0.4392  5.5788  2.3042 4.8767  2.1829 0.7020812      3.173986  
1 1 1 22 12 3  o 19.029  0.8002 3.6964  0.3019  3.5977  0.3993  3.8282  0.4613  18.760  1.0641 19.297  1.1954 -0.5367146     1.600394  
1 1 1 22 12 4  o 9.3997  2.1605 1.0535  0.4775  0.7529  0.6739  1.3566  0.6767  8.2824  3.0672 10.517  3.0436 -2.234735      4.321001  
1 1 1 22 12 5  o 10.177  2.0700 1.2378  0.4841  1.8785  0.6883  0.6104  0.6811  12.540  2.8140 7.8139  3.0366 4.725915       4.140024  
1 1 1 22 12 6  o 7.4436  2.1212 0.4895  0.4860  0.5253  0.6851  0.4532  0.6896  7.5419  3.0131 7.3453  2.9867 0.1966147      4.242489  
1 1 1 22 12 7  o 8.2074  2.3384 0.4932  0.5738  1.2970  0.9954  0.0933  0.7021  9.9520  3.7192 6.4628  2.8355 3.489145       4.676799  
1 1 1 22 12 8  f 7.2038  2.2803 -0.0478 0.7013  -0.7056 0.9810  0.6398  1.0029  6.1147  2.9160 8.2928  3.5067 -2.178088      4.560692  
1 1 1 22 12 9  o 7.3587  2.1415 0.4705  0.5099  0.3072  0.7076  0.6469  0.7354  6.8847  2.9298 7.8327  3.1241 -0.9480252     4.282956  
1 1 1 22 12 10 o 8.3445  2.1670 0.7165  0.5224  1.3803  0.7492  0.0882  0.7289  10.224  3.2576 6.4647  2.8587 3.759550       4.334044  
1 1 1 22 12 11 o 5.9315  1.9276 -0.2919 0.5300  0.0865  0.7671  -0.6375 0.7331  6.5914  2.9214 5.2717  2.5156 1.319646       3.855192  
1 1 1 22 12 12 o 10.917  2.1527 1.5260  0.5516  0.6439  0.7711  2.4500  0.7892  7.8334  3.1687 14.001  2.9148 -6.167750      4.305410  
1 1 1 22 12 13 o 10.164  2.2763 1.4010  0.5604  0.7822  0.7975  2.0046  0.7877  8.1181  3.2477 12.211  3.1905 -4.092784      4.552686  
1 1 1 22 12 14 o 9.7992  2.3644 1.3486  0.5623  1.0989  0.7883  1.6072  0.8023  8.9672  3.3180 10.631  3.3695 -1.663948      4.728854  
1 1 1 22 12 15 o 10.018  2.2723 1.3671  0.5712  2.1275  0.8157  0.6357  0.8000  12.395  3.2506 7.6420  3.1759 4.752795       4.544510  
1 1 1 22 12 16 o 9.6523  2.3416 1.3545  0.5673  0.9222  0.7980  1.7963  0.8068  8.2561  3.2664 11.048  3.3560 -2.792336      4.683134  
1 1 1 22 13 0  o 3.6675  2.3573 0.0703  0.3815  0.0703  0.3815  0.0703  0.3815  3.6675  2.3573 3.6675  2.3573 0.000000       0.000000  
1 1 1 22 13 1  o 15.204  0.8955 2.4042  0.2698  2.5140  0.3638  2.2698  0.4023  15.632  1.1636 14.777  1.3614 0.8546019      1.790917  
1 1 1 22 13 2  o 7.4077  2.0048 0.5455  0.4176  0.6697  0.5891  0.4199  0.5921  7.8240  2.8720 6.9914  2.7978 0.8325977      4.009545  
1 1 1 22 13 3  o 7.2679  2.0190 0.4625  0.4440  0.1688  0.6327  0.7474  0.6233  6.4079  2.7500 8.1280  2.9570 -1.720093      4.038082  
1 1 1 22 13 4  o 15.224  1.6349 2.6298  0.4731  1.9908  0.6571  3.3177  0.6818  12.975  2.6240 17.472  1.9510 -4.497038      3.269854  
1 1 1 22 13 5  o 11.376  1.9263 1.5418  0.4842  0.7029  0.6660  2.4823  0.7052  7.9655  3.0260 14.787  2.3846 -6.821716      3.852607  
1 1 1 22 13 6  o 6.3461  1.9685 0.0981  0.4817  0.1986  0.6750  -0.0062 0.6876  6.5496  2.8262 6.1427  2.7409 0.4068675      3.936966  
1 1 1 22 13 7  o 13.580  1.9358 2.2433  0.5074  2.4419  0.7206  2.0481  0.7145  14.297  2.6177 12.864  2.8526 1.432498       3.871639  
1 1 1 22 13 8  o 7.9636  2.2788 0.6507  0.5831  0.0972  1.0160  0.9225  0.7120  7.2734  3.2850 8.6537  3.1592 -1.380231      4.557623  
1 1 1 22 13 9  o 10.755  2.6350 1.6153  0.7282  1.0062  1.0378  2.2059  1.0219  9.0798  3.6747 12.430  3.7774 -3.349900      5.269935  
1 1 1 22 13 10 o 7.0635  1.9922 0.0124  0.5250  -1.1425 0.7459  1.1468  0.7392  4.7323  2.3202 9.3947  3.2393 -4.662356      3.984491  
1 1 1 22 13 11 o 7.1699  2.0976 0.3138  0.5329  -0.3229 0.7621  0.9231  0.7456  5.7793  2.6951 8.5606  3.2149 -2.781352      4.195123  
1 1 1 22 13 12 o 7.3863  2.1824 0.5254  0.5389  0.4977  0.7623  0.5531  0.7618  7.3179  3.0740 7.4546  3.0986 -0.1367283     4.364737  
1 1 1 22 13 13 o 8.3670  2.2982 0.8753  0.5616  1.1778  0.8032  0.5859  0.7855  9.1936  3.3556 7.5405  3.1412 1.653097       4.596432  
1 1 1 22 13 14 o 8.1371  2.2780 0.8374  0.5539  0.7087  0.7844  0.9654  0.7824  7.7883  3.1792 8.4858  3.2634 -0.6974416     4.556005  
1 1 1 22 13 15 o 6.1399  1.9865 -0.0718 0.5586  0.2758  0.7804  -0.4370 0.7999  6.6964  2.9599 5.5834  2.6502 1.112944       3.972984  
1 1 1 22 14 0  o 12.987  1.3020 1.7715  0.3320  1.7715  0.3320  1.7715  0.3320  12.987  1.3020 12.987  1.3020 0.000000       0.000000  
1 1 1 22 14 1  o 11.622  1.5021 1.4477  0.3454  2.8771  0.5468  0.4985  0.4456  16.401  1.6669 6.8432  2.4992 9.558064       3.004106  
1 1 1 22 14 2  o 6.5276  1.8611 0.3589  0.3737  0.3055  0.5536  0.4036  0.5065  6.4400  2.6569 6.6151  2.6069 -0.1750498     3.722233  
1 1 1 22 14 3  o 10.131  1.9035 1.2406  0.4135  1.7984  0.6052  0.7522  0.5664  12.279  2.5497 7.9826  2.8272 4.295921       3.807070  
1 1 1 22 14 4  o 7.3424  1.9688 0.4789  0.4259  0.9748  0.6247  0.0479  0.5823  8.8353  2.9797 5.8495  2.5743 2.985880       3.937664  
1 1 1 22 14 5  o 7.0123  1.9768 0.3108  0.4550  0.8933  0.6615  -0.2121 0.6267  8.5374  3.0522 5.4872  2.5130 3.050234       3.953631  
1 1 1 22 14 6  o 8.1433  1.9499 0.6062  0.4719  -0.3445 0.6841  1.4694  0.6519  5.5002  2.5605 10.786  2.9415 -5.286022      3.899809  
1 1 1 22 14 7  o 8.4952  2.1491 0.8275  0.4827  1.2562  0.7003  0.4393  0.6663  9.8561  3.1503 7.1344  2.9242 2.721681       4.298274  
1 1 1 22 14 8  o 8.9896  2.1204 0.9311  0.5070  0.2223  0.7159  1.6442  0.7181  6.7030  2.9017 11.276  3.0926 -4.573228      4.240767  
1 1 1 22 14 9  f 7.5156  2.3660 0.2414  0.7301  -0.1727 1.0320  0.6563  1.0330  6.8350  3.1675 8.1962  3.5154 -1.361269      4.731957  
1 1 1 22 14 10 o 6.1709  2.0185 -0.2687 0.6092  0.1853  0.7637  -1.0631 1.0102  6.6461  2.9342 5.6956  2.7727 0.9505386      4.037006  
1 1 1 22 14 11 f 5.6341  1.8698 -0.3736 0.5364  -0.5008 0.7673  -0.2520 0.7502  5.4816  2.5989 5.7867  2.6890 -0.3051229     3.739623  
1 1 1 22 14 12 o 5.2098  1.7598 -0.8293 0.5350  -1.5771 0.7521  -0.0630 0.7613  4.2987  2.1446 6.1210  2.7907 -1.822265      3.519531  
1 1 1 22 14 13 o 7.9741  2.2683 0.7908  0.5549  0.8796  0.7877  0.7034  0.7819  8.2097  3.2462 7.7385  3.1690 0.4712219      4.536590  
1 1 1 22 14 14 o 7.6070  2.1180 0.4366  0.5603  1.4648  0.7978  -0.5641 0.7871  9.8521  3.3674 5.3620  2.5700 4.490163       4.236067  
1 1 1 22 15 0  o 5.9174  3.8193 0.3722  1.0174  0.3722  1.0174  0.3722  1.0174  5.9174  3.8193 5.9174  3.8193 0.000000       0.000000  
1 1 1 22 15 1  o 10.085  2.6562 1.3768  0.7383  0.9049  1.0338  1.8679  1.0547  8.8507  3.6374 11.320  3.8718 -2.468966      5.312396  
1 1 1 22 15 2  o 10.089  2.2082 1.0989  0.3694  1.0196  0.3941  1.6729  1.0604  9.4144  2.1410 10.764  3.8628 -1.349330      4.416454  
1 1 1 22 15 3  o 6.2847  2.0418 -0.1263 0.4994  -0.1861 0.5715  0.0667  1.0265  5.3021  2.4175 7.2672  3.2910 -1.965083      4.083517  
1 1 1 22 15 4  o 5.8367  1.8083 0.0292  0.4040  0.2410  0.6036  -0.1428 0.5438  6.4151  2.7169 5.2583  2.3870 1.156761       3.616531  
1 1 1 22 15 5  o 8.4476  2.0637 0.8713  0.4337  0.6440  0.6320  1.0736  0.5962  7.6539  2.9360 9.2413  2.9009 -1.587378      4.127355  
1 1 1 22 15 6  o 5.7955  1.8402 -0.1440 0.4538  0.2659  0.6742  -0.4835 0.6135  6.6505  2.8459 4.9406  2.3337 1.709900       3.680359  
1 1 1 22 15 7  o 6.5054  1.9121 0.0434  0.4774  -0.8217 0.6920  0.8287  0.6594  4.8073  2.3272 8.2034  3.0347 -3.396186      3.824284  
1 1 1 22 15 8  o 16.533  1.5856 3.1354  0.5223  3.5101  0.7587  2.7978  0.7200  17.545  2.1622 15.521  2.3196 2.024475       3.171104  
1 1 1 22 15 9  o 9.5551  2.2905 1.2606  0.5216  1.2774  0.7561  1.2452  0.7205  9.5850  3.2781 9.5251  3.2000 0.5987930E-01  4.581038  
1 1 1 22 15 10 o 8.9501  2.5171 0.8763  0.7709  2.0303  1.0905  -0.2764 1.0899  11.197  3.9273 6.7034  3.1497 4.493365       5.034276  
1 1 1 22 15 11 f 8.5278  2.2831 0.9779  0.5344  1.0108  0.7697  0.9473  0.7425  8.6224  3.2596 8.4333  3.1976 0.1890907      4.566108  
1 1 1 22 15 12 o 12.698  2.2141 2.2199  0.5590  2.3472  0.8113  2.1049  0.7714  13.048  3.1420 12.347  3.1206 0.7004299      4.428299  
1 1 1 22 16 0  o 4.8759  3.3766 -0.3231 1.0555  -0.3231 1.0555  -0.3231 1.0555  4.8759  3.3766 4.8759  3.3766 0.000000       0.000000  
1 1 1 22 16 1  o 15.717  2.5519 3.4297  0.7857  3.5134  1.1183  3.3482  1.1041  15.936  3.5943 15.497  3.6235 0.4392538      5.103851  
1 1 1 22 16 2  o 8.1327  2.4757 0.5942  0.7412  0.1922  1.0453  1.0005  1.0510  7.3751  3.3314 8.8903  3.6630 -1.515151      4.951351  
1 1 1 22 16 3  o 5.7954  1.7480 0.1770  0.3529  0.4105  0.3751  -1.6210 1.0407  6.2515  2.2920 5.3392  2.6398 0.9123077      3.495992  
1 1 1 22 16 4  o 6.9312  2.1374 0.0868  0.4062  -0.0942 0.4405  1.1160  1.0503  4.8029  2.1664 9.0595  3.6852 -4.256642      4.274811  
1 1 1 22 16 5  o 9.4966  2.4148 1.2047  0.5394  1.1323  0.6238  1.4195  1.0738  9.2769  2.9741 9.7162  3.8053 -0.4392653     4.829609  
1 1 1 22 16 6  o 8.4809  2.0243 0.9187  0.4430  0.4322  0.6715  1.2935  0.5893  6.9589  2.9020 10.003  2.8230 -3.043959      4.048552  
1 1 1 22 16 7  o 8.0815  2.1602 0.8139  0.4756  0.8637  0.7197  0.7752  0.6338  8.2387  3.1410 7.9244  2.9664 0.3143091      4.320330  
1 1 1 22 16 8  o 10.030  2.2249 1.3778  0.4961  1.5028  0.7254  1.2680  0.6799  10.418  3.1859 9.6419  3.1065 0.7764502      4.449729  
1 1 1 22 16 9  o 7.4393  2.1370 0.6090  0.5055  0.4040  0.7483  0.7810  0.6854  6.9804  2.9930 7.8981  3.0510 -0.9177208     4.273948  
1 1 1 22 16 10 o 7.0139  2.1615 0.3473  0.6019  -0.4735 1.0623  0.7354  0.7305  6.3006  3.0117 7.7271  3.1012 -1.426467      4.322914  
1 1 1 22 16 11 o 7.7494  2.3660 0.6311  0.6336  0.3746  0.7751  1.1475  1.0998  6.8337  2.9889 8.6651  3.6685 -1.831451      4.731936  
1 1 1 22 17 0  o 6.0542  3.8988 0.4966  1.0513  0.4966  1.0513  0.4966  1.0513  6.0542  3.8988 6.0542  3.8988 0.000000       0.000000  
1 1 1 22 17 1  o 5.6210  1.9504 -1.2698 0.7466  -1.3328 1.0476  -1.2047 1.0643  5.5421  2.7276 5.6998  2.7886 -0.1576514     3.900826  
1 1 1 22 17 2  o 10.224  2.4842 1.3199  0.7658  2.8203  1.0800  -0.1971 1.0860  13.645  3.8121 6.8025  3.1863 6.842435       4.968373  
1 1 1 22 17 3  o 8.5197  2.5347 0.8240  0.7568  0.2507  1.0513  1.4405  1.0902  7.3506  3.3295 9.6889  3.8228 -2.338298      5.069460  
1 1 1 22 17 4  o 5.7518  1.9186 -0.1000 0.3635  -0.1141 0.3856  0.0124  1.0887  4.4339  2.0120 7.0696  3.2675 -2.635673      3.837259  
1 1 1 22 17 5  o 6.6414  2.1214 -0.2311 0.4064  -0.4658 0.4367  1.2870  1.1106  4.0060  1.9187 9.2768  3.7842 -5.270792      4.242832  
1 1 1 22 17 6  o 7.4981  2.1931 0.5818  0.4478  0.5753  0.4890  0.6154  1.1146  7.0423  2.6118 7.9538  3.5238 -0.9115720     4.386158  
1 1 1 22 17 7  o 5.2933  1.8139 -0.4648 0.4692  -0.3727 0.5184  -0.8821 1.1032  4.5761  2.1565 6.0105  2.9173 -1.434406      3.627860  
1 1 1 22 17 8  o 5.1621  1.7923 -0.9469 0.5881  -0.7915 0.7000  -1.3197 1.0842  4.7754  2.3197 5.5488  2.7327 -0.7733164     3.584523  
1 1 1 22 18 0  o 7.0334  4.2711 0.9927  1.0941  0.9927  1.0941  0.9927  1.0941  7.0334  4.2711 7.0334  4.2711 0.000000       0.000000  
1 1 1 22 18 1  o 6.8302  2.2698 -0.1532 0.7920  0.0576  1.1249  -0.3603 1.1151  7.0925  3.2946 6.5680  3.1231 0.5244236      4.539612  
1 1 1 22 18 2  o 9.5030  2.6786 1.4235  0.7861  0.9428  1.1076  1.9114  1.1158  8.4336  3.6294 10.572  3.9403 -2.138733      5.357115  
1 1 1 22 18 3  o 6.9105  2.2755 -0.0268 0.7753  0.2317  1.0895  -0.2919 1.1036  7.2313  3.3124 6.5898  3.1208 0.6414819      4.550991  
1 1 1 22 18 4  o 7.0525  2.1473 0.2415  0.3000  0.1534  0.3112  1.4022  1.1297  4.8426  1.9938 9.2623  3.8037 -4.419620      4.294609  
1 1 1 22 18 5  o 8.8012  1.9230 1.1837  0.4029  1.3587  0.4309  -0.0310 1.1353  10.715  2.0852 6.8874  3.2318 3.827602       3.846091  
1 1 1 23 0  1  o 23.936  1.4230 5.9007  0.6762  5.9007  0.6762  5.9007  0.6762  23.936  1.4230 23.936  1.4230 0.000000       0.000000  
1 1 1 23 0  2  o 5.4796  3.2432 0.4343  0.6011  0.4343  0.6011  0.4343  0.6011  5.4796  3.2432 5.4796  3.2432 0.000000       0.000000  
1 1 1 23 0  3  o 12.429  2.8633 1.8635  0.6187  1.8635  0.6187  1.8635  0.6187  12.429  2.8633 12.429  2.8633 0.000000       0.000000  
1 1 1 23 0  4  o 4.2727  2.8305 -0.0109 0.6076  -0.0109 0.6076  -0.0109 0.6076  4.2727  2.8305 4.2727  2.8305 0.000000       0.000000  
1 1 1 23 0  5  o 10.382  3.4105 1.4765  0.6259  1.4765  0.6259  1.4765  0.6259  10.382  3.4105 10.382  3.4105 0.000000       0.000000  
1 1 1 23 0  6  o 20.178  1.6722 4.2738  0.6659  4.2738  0.6659  4.2738  0.6659  20.178  1.6722 20.178  1.6722 0.000000       0.000000  
1 1 1 23 0  7  o 7.8047  3.6475 1.0069  0.6310  1.0069  0.6310  1.0069  0.6310  7.8047  3.6475 7.8047  3.6475 0.000000       0.000000  
1 1 1 23 0  8  o 3.9078  2.6717 -0.2047 0.6222  -0.2047 0.6222  -0.2047 0.6222  3.9078  2.6717 3.9078  2.6717 0.000000       0.000000  
1 1 1 23 0  9  o 22.508  1.5861 5.3008  0.7069  5.3008  0.7069  5.3008  0.7069  22.508  1.5861 22.508  1.5861 0.000000       0.000000  
1 1 1 23 0  10 f 6.0027  3.4436 0.6002  0.6461  0.6002  0.6461  0.6002  0.6461  6.0027  3.4436 6.0027  3.4436 0.000000       0.000000  
1 1 1 23 0  11 o 32.241  1.2514 10.645  0.8043  10.645  0.8043  10.645  0.8043  32.241  1.2514 32.241  1.2514 0.000000       0.000000  
1 1 1 23 0  12 o 6.2896  3.5130 0.6846  0.6511  0.6846  0.6511  0.6846  0.6511  6.2896  3.5130 6.2896  3.5130 0.000000       0.000000  
1 1 1 23 0  13 o 7.1608  3.6778 0.9176  0.6635  0.9176  0.6635  0.9176  0.6635  7.1608  3.6778 7.1608  3.6778 0.000000       0.000000  
1 1 1 23 0  14 o 7.4845  3.8666 1.0324  0.7359  1.0324  0.7359  1.0324  0.7359  7.4845  3.8666 7.4845  3.8666 0.000000       0.000000  
1 1 1 23 0  15 o 4.4940  3.0983 -0.2371 0.8729  -0.2371 0.8729  -0.2371 0.8729  4.4940  3.0983 4.4940  3.0983 0.000000       0.000000  
1 1 1 23 0  16 f 4.1725  2.8614 -0.1733 0.7255  -0.1733 0.7255  -0.1733 0.7255  4.1725  2.8614 4.1725  2.8614 0.000000       0.000000  
1 1 1 23 1  0  o 11.607  3.1248 1.7024  0.6256  1.7024  0.6256  1.7024  0.6256  11.607  3.1248 11.607  3.1248 0.000000       0.000000  
1 1 1 23 1  1  o 9.4945  2.0627 1.0788  0.4294  1.0274  0.6072  1.1302  0.6072  9.2811  2.9301 9.7080  2.9041 -0.4268703     4.125414  
1 1 1 23 1  2  o 9.5588  2.0519 1.0924  0.4299  0.9337  0.6063  1.2529  0.6097  8.9049  2.9355 10.213  2.8677 -1.307833      4.103791  
1 1 1 23 1  3  o 7.0806  2.0013 0.4194  0.4289  0.4590  0.6056  0.3795  0.6076  7.2003  2.8465 6.9609  2.8139 0.2393794      4.002565  
1 1 1 23 1  4  o 6.3716  1.8889 0.1141  0.4307  0.5255  0.6045  -0.3101 0.6139  7.3982  2.8638 5.3450  2.4640 2.053228       3.777899  
1 1 1 23 1  5  o 11.434  1.9482 1.5612  0.4409  1.6040  0.6229  1.5181  0.6241  11.615  2.7254 11.253  2.7845 0.3620291      3.896338  
1 1 1 23 1  6  o 8.3165  2.0814 0.7843  0.4409  1.0089  0.6258  0.5628  0.6214  9.1229  2.9824 7.5101  2.9042 1.612809       4.162789  
1 1 1 23 1  7  o 7.6631  1.9929 0.5344  0.4416  1.0872  0.6325  0.0088  0.6167  9.3733  2.9939 5.9529  2.6313 3.420415       3.985878  
1 1 1 23 1  8  o 16.358  1.4589 2.9700  0.4702  2.4206  0.6618  3.5297  0.6680  14.671  2.2556 18.046  1.8509 -3.374713      2.917778  
1 1 1 23 1  9  o 21.520  1.1468 4.9423  0.4932  5.2093  0.7027  4.6832  0.6923  22.120  1.5883 20.919  1.6548 1.201036       2.293700  
1 1 1 23 1  10 f 5.5961  1.8008 -0.1855 0.4479  -0.4041 0.6348  0.0312  0.6320  5.1854  2.4302 6.0067  2.6582 -0.8212676     3.601671  
1 1 1 23 1  11 o 6.6108  1.9718 0.2689  0.4483  0.1347  0.6258  0.4106  0.6426  6.2264  2.7044 6.9953  2.8702 -0.7688746     3.943559  
1 1 1 23 1  12 o 5.7189  1.7987 -0.2501 0.4487  -0.8932 0.6271  0.4246  0.6424  4.4537  2.1711 6.9841  2.8683 -2.530367      3.597342  
1 1 1 23 1  13 o 10.706  2.1163 1.5463  0.4946  1.9577  0.6717  1.0591  0.7310  12.489  2.7628 8.9224  3.2066 3.566969       4.232654  
1 1 1 23 1  14 o 6.2374  1.9736 0.0655  0.5063  0.1514  0.7173  -0.0197 0.7148  6.4120  2.8355 6.0627  2.7459 0.3492780      3.947152  
1 1 1 23 1  15 o 8.8486  2.2753 0.9246  0.5194  1.6851  0.8711  0.5052  0.6469  10.636  3.5187 7.0610  2.8855 3.575210       4.550556  
1 1 1 23 1  16 o 7.7504  2.1401 0.6702  0.5197  0.1111  0.7336  1.2333  0.7363  6.2568  2.8104 9.2440  3.2284 -2.987151      4.280266  
1 1 1 23 2  0  o 13.644  2.4524 2.1093  0.6085  2.1093  0.6085  2.1093  0.6085  13.644  2.4524 13.644  2.4524 0.000000       0.000000  
1 1 1 23 2  1  o 12.233  1.8408 1.7413  0.4363  1.6703  0.6190  1.8113  0.6151  11.940  2.6611 12.525  2.5440 -0.5852947     3.681524  
1 1 1 23 2  2  o 16.673  1.3415 2.9759  0.4470  2.8293  0.6267  3.1277  0.6378  16.236  1.9298 17.110  1.8638 -0.8738956     2.682936  
1 1 1 23 2  3  o 8.1376  2.0200 0.6995  0.4309  0.3125  0.6090  1.0874  0.6098  6.7675  2.7883 9.5076  2.9237 -2.740149      4.040082  
1 1 1 23 2  4  o 6.0344  1.8623 0.0510  0.4237  0.0416  0.5960  0.0605  0.6024  5.9993  2.6224 6.0695  2.6449 -0.7027864E-01 3.724605  
1 1 1 23 2  5  o 13.883  1.6098 2.1367  0.4470  2.1182  0.6295  2.1555  0.6347  13.822  2.2771 13.944  2.2759 -0.1217613     3.219518  
1 1 1 23 2  6  o 20.794  1.2306 4.4792  0.5040  3.6386  0.6553  5.6961  0.7885  18.447  1.7763 23.140  1.7037 -4.693642      2.461226  
1 1 1 23 2  7  o 11.874  1.8718 1.6815  0.4481  1.2024  0.6285  2.1770  0.6391  9.8246  2.9576 13.923  2.2951 -4.098593      3.743649  
1 1 1 23 2  8  o 15.404  1.5970 2.7221  0.4655  3.3839  0.6585  2.0613  0.6580  17.647  1.8657 13.160  2.5924 4.487651       3.193981  
1 1 1 23 2  9  o 10.230  2.0129 1.3139  0.4517  1.8093  0.6386  0.8177  0.6391  12.198  2.6898 8.2616  2.9953 3.936882       4.025834  
1 1 1 23 2  10 o 5.3778  1.7523 -0.2835 0.4428  -0.0852 0.6211  -0.4885 0.6315  5.7154  2.5756 5.0402  2.3767 0.6751752      3.504616  
1 1 1 23 2  11 o 13.189  1.8349 2.0817  0.4667  2.2292  0.6551  1.9295  0.6652  13.780  2.4661 12.597  2.7176 1.182688       3.669726  
1 1 1 23 2  12 o 6.3360  1.9343 0.0732  0.4800  0.5389  0.6514  -0.4805 0.7102  7.3166  2.9318 5.3553  2.5239 1.961293       3.868528  
1 1 1 23 2  13 o 8.4145  2.1990 0.8534  0.5178  0.3953  0.7260  1.3279  0.7388  7.0027  2.9734 9.8262  3.2406 -2.823472      4.397995  
1 1 1 23 2  14 o 5.9251  1.8831 -0.1397 0.4744  0.4140  0.7226  -0.5591 0.6289  7.0087  2.9707 4.8414  2.3149 2.167270       3.766188  
1 1 1 23 2  15 o 7.1232  1.9047 0.3218  0.4523  -0.5494 0.6414  1.1834  0.6379  4.8873  2.3371 9.3591  3.0083 -4.471811      3.809427  
1 1 1 23 2  16 o 7.3315  2.1063 0.5604  0.4893  0.9580  0.7444  0.2580  0.6492  8.3297  3.1888 6.3333  2.7527 1.996424       4.212602  
1 1 1 23 3  0  o 4.8880  3.0522 0.2532  0.5928  0.2532  0.5928  0.2532  0.5928  4.8880  3.0522 4.8880  3.0522 0.000000       0.000000  
1 1 1 23 3  1  o 11.722  1.8913 1.6163  0.4341  1.5335  0.6097  1.7015  0.6183  11.386  2.7124 12.058  2.6364 -0.6719332     3.782568  
1 1 1 23 3  2  o 5.3535  1.7277 -0.2390 0.4149  -0.2394 0.5886  -0.2386 0.5850  5.3613  2.4470 5.3457  2.4397 0.1561451E-01  3.455391  
1 1 1 23 3  3  o 7.3158  1.9609 0.4651  0.4205  0.8542  0.5921  0.0691  0.5973  8.5616  2.9009 6.0700  2.6393 2.491598       3.921879  
1 1 1 23 3  4  o 9.2214  2.0428 1.0146  0.4270  0.7801  0.5991  1.2568  0.6088  8.2621  2.9096 10.181  2.8680 -1.918721      4.085506  
1 1 1 23 3  5  o 8.1015  2.0623 0.7409  0.4276  0.7429  0.5972  0.7387  0.6126  8.1005  2.8997 8.1026  2.9332 -0.2143860E-02 4.124583  
1 1 1 23 3  6  o 14.090  1.7505 2.2066  0.4702  1.5002  0.6135  3.2129  0.7322  11.124  2.7658 17.056  2.1465 -5.931820      3.501034  
1 1 1 23 3  7  o 13.540  1.7381 2.1505  0.4524  2.6713  0.6384  1.6250  0.6413  15.575  2.0495 11.506  2.8077 4.069488       3.476167  
1 1 1 23 3  8  o 10.888  2.0220 1.4868  0.4496  1.6869  0.6295  1.2784  0.6424  11.747  2.7291 10.029  2.9842 1.717828       4.043994  
1 1 1 23 3  9  o 9.8672  2.0027 1.2023  0.4509  0.6383  0.6324  1.7856  0.6432  7.6438  2.9355 12.091  2.7250 -4.446763      4.005368  
1 1 1 23 3  10 o 6.2930  1.9525 0.0804  0.4700  -0.0631 0.6278  0.2632  0.7088  5.7907  2.6005 6.7954  2.9132 -1.004675      3.905003  
1 1 1 23 3  11 o 9.6162  2.2259 1.1911  0.5046  1.4803  0.7118  0.8990  0.7153  10.664  3.1330 8.5685  3.1626 2.095386       4.451720  
1 1 1 23 3  12 o 8.7727  2.2234 0.9740  0.5098  1.2911  0.7180  0.6517  0.7240  9.8159  3.1944 7.7296  3.0935 2.086253       4.446811  
1 1 1 23 3  13 o 6.8784  1.9619 0.3543  0.4446  0.8442  0.6409  -0.1003 0.6173  8.1845  2.9966 5.5722  2.5331 2.612256       3.923769  
1 1 1 23 3  14 o 5.7208  1.8144 -0.0687 0.4425  -0.3846 0.6244  0.2500  0.6272  5.0772  2.3851 6.3644  2.7348 -1.287189      3.628780  
1 1 1 23 3  15 o 7.0708  2.0414 0.5148  0.4574  0.6091  0.6515  0.4232  0.6423  7.3409  2.9359 6.8008  2.8372 0.5401392      4.082852  
1 1 1 23 3  16 o 10.825  1.9539 1.5702  0.4644  2.3554  0.6658  0.8265  0.6480  13.744  2.5158 7.9064  2.9903 5.837973       3.907796  
1 1 1 23 4  0  o 5.3343  3.1919 0.3990  0.5928  0.3990  0.5928  0.3990  0.5928  5.3343  3.1919 5.3343  3.1919 0.000000       0.000000  
1 1 1 23 4  1  o 17.204  1.2666 3.1575  0.4351  3.2915  0.6091  3.0178  0.6219  17.613  1.7291 16.795  1.8515 0.8188686      2.533293  
1 1 1 23 4  2  o 6.2351  1.8750 0.1590  0.4108  0.2629  0.5741  0.0499  0.5880  6.4909  2.6935 5.9792  2.6093 0.5117621      3.750091  
1 1 1 23 4  3  o 10.167  1.6597 1.1375  0.4200  2.2649  0.5949  0.0171  0.5931  14.419  2.0628 5.9156  2.6007 8.503735       3.319423  
1 1 1 23 4  4  o 13.030  1.7275 1.9565  0.4337  1.8852  0.6091  2.0298  0.6176  12.764  2.4745 13.296  2.4112 -0.5324459     3.455047  
1 1 1 23 4  5  o 16.615  1.3977 3.0345  0.4543  3.7001  0.6419  2.3666  0.6430  18.623  1.7234 14.607  2.2010 4.015471       2.795425  
1 1 1 23 4  6  o 4.8526  1.6228 -0.6307 0.4306  -0.1526 0.6030  -1.1286 0.6153  5.5318  2.5117 4.1735  2.0554 1.358300       3.245509  
1 1 1 23 4  7  o 6.3066  1.8671 0.1091  0.4300  0.6094  0.6031  -0.4084 0.6133  7.5260  2.8734 5.0872  2.3849 2.438753       3.734217  
1 1 1 23 4  8  o 7.1534  2.0210 0.4858  0.4381  0.3973  0.6148  0.5771  0.6245  6.8718  2.8115 7.4350  2.9039 -0.5632033     4.041925  
1 1 1 23 4  9  o 9.0429  2.2475 1.0324  0.5224  0.6790  0.7749  1.3270  0.7074  7.9871  3.1988 10.099  3.1578 -2.111674      4.494924  
1 1 1 23 4  10 f 7.0898  2.0887 0.3894  0.4935  0.5084  0.7052  0.2753  0.6909  7.4069  3.0174 6.7726  2.8889 0.6343122      4.177389  
1 1 1 23 4  11 o 6.5483  1.9896 0.2334  0.4684  0.1710  0.7021  0.2834  0.6287  6.5250  2.8493 6.5715  2.7775 -0.4648876E-01 3.979134  
1 1 1 23 4  12 o 12.751  1.8376 1.9743  0.4609  2.3262  0.6600  1.6393  0.6438  14.167  2.3293 11.334  2.8427 2.832842       3.675106  
1 1 1 23 4  13 o 6.9151  1.9927 0.4104  0.4514  0.0776  0.6407  0.7385  0.6361  6.0198  2.6687 7.8105  2.9601 -1.790688      3.985460  
1 1 1 23 4  14 o 5.7722  1.8304 -0.0146 0.4412  0.1639  0.6296  -0.1868 0.6184  6.1569  2.6933 5.3875  2.4794 0.7694092      3.660784  
1 1 1 23 4  15 o 6.5208  1.9608 0.3091  0.4558  0.5279  0.6407  0.0849  0.6485  7.0580  2.8758 5.9836  2.6661 1.074426       3.921521  
1 1 1 23 5  0  o 7.0666  3.4986 0.8308  0.5898  0.8308  0.5898  0.8308  0.5898  7.0666  3.4986 7.0666  3.4986 0.000000       0.000000  
1 1 1 23 5  1  o 9.0106  2.0120 0.9631  0.4178  1.2514  0.5913  0.6757  0.5905  10.167  2.8142 7.8541  2.8762 2.313036       4.023932  
1 1 1 23 5  2  o 11.281  1.8823 1.5168  0.4204  1.7791  0.5975  1.2596  0.5916  12.371  2.5023 10.191  2.8124 2.179497       3.764502  
1 1 1 23 5  3  o 14.719  1.6852 2.4743  0.4745  2.3606  0.7317  2.5569  0.6233  14.134  2.6855 15.303  2.0365 -1.168847      3.370409  
1 1 1 23 5  4  o 7.5616  2.1496 0.5088  0.5042  0.2847  0.6958  0.7565  0.7316  6.8762  2.9149 8.2469  3.1602 -1.370682      4.299198  
1 1 1 23 5  5  o 10.088  2.3111 1.3162  0.5337  1.1800  0.7394  1.4643  0.7710  9.5999  3.2419 10.577  3.2947 -0.9768705     4.622169  
1 1 1 23 5  6  o 6.5248  2.0191 0.0230  0.5271  0.5028  0.7385  -0.4755 0.7526  7.4723  3.0732 5.5774  2.6197 1.894961       4.038197  
1 1 1 23 5  7  o 6.0888  1.9992 -0.3423 0.5725  -0.5743 0.7451  -0.0078 0.8947  5.3967  2.5598 6.7809  3.0715 -1.384164      3.998314  
1 1 1 23 5  8  o 6.9526  2.2013 0.0899  0.6315  -0.0036 0.9002  0.1806  0.8861  6.8078  3.0824 7.0974  3.1434 -0.2896123     4.402559  
1 1 1 23 5  9  o 9.8906  2.1778 1.1807  0.5169  0.5646  0.6994  1.9223  0.7673  7.5548  3.0335 12.226  3.1256 -4.671666      4.355600  
1 1 1 23 5  10 o 5.6832  1.8411 -0.2602 0.4682  -0.4987 0.6097  0.0824  0.7308  4.9168  2.3243 6.4497  2.8559 -1.532923      3.682227  
1 1 1 23 5  11 o 19.052  1.5474 4.1144  0.5885  4.4374  0.8436  3.8082  0.8215  19.844  2.1256 18.260  2.2494 1.583508       3.094832  
1 1 1 23 5  12 f 4.8052  1.6585 -1.2296 0.5393  -0.3848 0.7507  -2.1307 0.7753  5.5929  2.6250 4.0175  2.0279 1.575411       3.317070  
1 1 1 23 5  13 o 7.6871  2.1884 0.5547  0.5493  0.0082  0.7596  1.1538  0.7953  6.2508  2.8308 9.1235  3.3382 -2.872634      4.376893  
1 1 1 23 5  14 f 5.6634  1.8761 -0.5667 0.5633  0.2081  0.7904  -1.3660 0.8029  6.6717  2.9601 4.6551  2.3057 2.016551       3.752146  
1 1 1 23 5  15 o 7.3687  2.2063 0.5576  0.5709  0.7990  0.8000  0.3070  0.8150  7.9089  3.2166 6.8284  3.0208 1.080498       4.412631  
1 1 1 23 6  0  o 9.3168  3.8583 1.3645  0.7112  1.3645  0.7112  1.3645  0.7112  9.3168  3.8583 9.3168  3.8583 0.000000       0.000000  
1 1 1 23 6  1  o 14.840  1.8600 2.5762  0.5295  1.8773  0.7280  3.3612  0.7715  12.299  2.9853 17.380  2.2197 -5.080498      3.720096  
1 1 1 23 6  2  o 7.2453  2.1214 0.4175  0.5028  0.4529  0.7040  0.3807  0.7182  7.3219  3.0042 7.1688  2.9960 0.1531582      4.242798  
1 1 1 23 6  3  o 5.2041  1.7116 -0.4266 0.4484  -0.0544 0.5842  -0.9598 0.6994  5.6574  2.5253 4.7508  2.3112 0.9065676      3.423277  
1 1 1 23 6  4  o 11.925  1.9173 1.7001  0.4455  1.4831  0.5914  1.9848  0.6773  11.044  2.6971 12.806  2.7258 -1.762193      3.834628  
1 1 1 23 6  5  o 8.4501  2.1503 0.8650  0.4650  0.8952  0.6543  0.8342  0.6609  8.5539  3.0378 8.3464  3.0441 0.2075348      4.300588  
1 1 1 23 6  6  o 16.906  1.4619 3.1767  0.4922  2.8664  0.6954  3.4881  0.6966  15.988  2.1748 17.824  1.9542 -1.835598      2.923789  
1 1 1 23 6  7  o 17.741  1.4003 3.4621  0.4968  3.4552  0.6986  3.4692  0.7066  17.731  1.9700 17.750  1.9905 -0.1911736E-01 2.800537  
1 1 1 23 6  8  o 5.8866  1.8247 -0.1840 0.4402  0.4977  0.6566  -0.7403 0.5932  7.2757  2.9318 4.4974  2.1733 2.778302       3.649488  
1 1 1 23 6  9  o 8.7915  2.0695 0.9565  0.4294  1.0997  0.6084  0.8145  0.6060  9.3461  2.9297 8.2370  2.9238 1.109077       4.139058  
1 1 1 23 6  10 o 6.4386  1.9222 0.2710  0.4251  0.2440  0.5983  0.2986  0.6040  6.3560  2.6991 6.5211  2.7376 -0.1650653     3.844446  
1 1 1 23 6  11 o 5.6616  1.7901 -0.0699 0.4263  0.2371  0.6060  -0.3707 0.5997  6.3070  2.6984 5.0162  2.3529 1.290829       3.580135  
1 1 1 23 6  12 o 7.3763  2.0292 0.6126  0.4311  0.6908  0.6082  0.5335  0.6111  7.6277  2.8934 7.1250  2.8459 0.5026722      4.058405  
1 1 1 23 6  13 o 6.9406  1.9288 0.3902  0.4347  -0.1569 0.6176  0.9274  0.6120  5.4411  2.4931 8.4400  2.9438 -2.998909      3.857603  
1 1 1 23 6  14 o 5.5157  1.7449 -0.0499 0.3871  -0.2575 0.4940  0.2807  0.6232  4.6682  2.1742 6.3632  2.7299 -1.695018      3.489894  
1 1 1 23 6  15 o 10.226  2.1426 1.4614  0.4521  1.4459  0.5373  1.4989  0.8368  10.634  2.5545 9.8181  3.4406 0.8157911      4.285208  
1 1 1 23 7  0  o 4.5711  3.1122 -0.1805 0.8300  -0.1805 0.8300  -0.1805 0.8300  4.5711  3.1122 4.5711  3.1122 0.000000       0.000000  
1 1 1 23 7  1  o 15.712  1.8291 2.8437  0.5567  2.3709  0.7366  3.4733  0.8501  14.028  2.7227 17.396  2.4433 -3.367849      3.658248  
1 1 1 23 7  2  o 8.5876  1.9641 0.7701  0.5055  1.6368  0.6570  -0.4868 0.7913  11.466  2.8693 5.7092  2.6829 5.756827       3.928201  
1 1 1 23 7  3  o 15.785  1.4835 2.7695  0.4683  2.7981  0.6647  2.7413  0.6600  15.868  2.0944 15.701  2.1017 0.1672421      2.967078  
1 1 1 23 7  4  o 8.6092  2.1054 0.9006  0.4509  0.6486  0.6331  1.1600  0.6423  7.6790  2.9405 9.5394  3.0139 -1.860365      4.210711  
1 1 1 23 7  5  o 5.3300  1.7326 -0.2373 0.4246  -0.2182 0.6244  -0.2537 0.5792  5.4643  2.5049 5.1956  2.3944 0.2687674      3.465230  
1 1 1 23 7  6  o 6.6736  1.9178 0.3438  0.4109  0.1104  0.5878  0.5668  0.5746  6.0252  2.6191 7.3220  2.8021 -1.296799      3.835566  
1 1 1 23 7  7  o 7.0382  1.9517 0.4583  0.4089  0.2392  0.5738  0.6845  0.5829  6.3166  2.6608 7.7597  2.8560 -1.443141      3.903352  
1 1 1 23 7  8  o 16.109  1.3581 2.8500  0.4351  3.1143  0.6089  2.5743  0.6220  16.963  1.7948 15.255  2.0387 1.708068       2.716135  
1 1 1 23 7  9  o 6.8316  1.9539 0.4205  0.4142  0.4933  0.5845  0.3471  0.5869  7.0499  2.7936 6.6133  2.7325 0.4365783      3.907793  
1 1 1 23 7  10 o 8.2745  2.0515 0.8593  0.4212  0.9225  0.5912  0.7941  0.6002  8.5166  2.8988 8.0325  2.9037 0.4841595      4.102973  
1 1 1 23 7  11 o 6.4450  1.9189 0.3073  0.4221  0.3611  0.5914  0.2513  0.6027  6.5792  2.7322 6.3108  2.6952 0.2683773      3.837857  
1 1 1 23 7  12 o 9.3474  2.0376 1.1446  0.4282  1.4000  0.6059  0.8897  0.6052  10.381  2.8379 8.3137  2.9246 2.067379       4.075165  
1 1 1 23 7  13 o 13.125  1.8643 1.8840  0.4316  1.5199  0.5015  2.9233  0.8473  11.246  2.3090 15.005  2.9277 -3.759389      3.728696  
1 1 1 23 7  14 o 6.1703  1.9287 0.1455  0.4244  0.0325  0.5011  0.4324  0.7984  5.3055  2.3551 7.0351  3.0551 -1.729617      3.857452  
1 1 1 23 8  0  o 3.8614  2.6802 -0.3237 0.6712  -0.3237 0.6712  -0.3237 0.6712  3.8614  2.6802 3.8614  2.6802 0.000000       0.000000  
1 1 1 23 8  1  o 7.0357  2.0342 0.3208  0.4843  0.8093  0.6873  -0.1609 0.6825  8.2641  3.0900 5.8073  2.6463 2.456755       4.068308  
1 1 1 23 8  2  o 7.4530  2.2168 0.4578  0.5307  0.4844  0.9629  0.4462  0.6360  7.8431  3.3798 7.0629  2.8695 0.7802300      4.433623  
1 1 1 23 8  3  o 7.1410  2.1193 0.2497  0.5469  0.8402  0.7765  -0.3314 0.7703  8.4289  3.2492 5.8532  2.7218 2.575706       4.238532  
1 1 1 23 8  4  o 6.9960  1.9655 0.4408  0.4223  0.1893  0.6177  0.6615  0.5787  6.3268  2.7162 7.6652  2.8416 -1.338449      3.930970  
1 1 1 23 8  5  o 6.1374  1.8668 0.1476  0.4144  0.2586  0.6011  0.0470  0.5720  6.4583  2.7220 5.8165  2.5556 0.6417537      3.733689  
1 1 1 23 8  6  o 14.249  1.6029 2.3514  0.4334  1.8383  0.6255  2.8251  0.6009  12.380  2.6080 16.117  1.8643 -3.736854      3.205814  
1 1 1 23 8  7  o 6.5160  1.8824 0.2500  0.4188  -0.2061 0.6122  0.6511  0.5742  5.4289  2.4852 7.6032  2.8280 -2.174292      3.764858  
1 1 1 23 8  8  o 8.0696  1.8389 0.6662  0.4172  -0.1470 0.6031  1.4125  0.5778  5.4747  2.4928 10.665  2.7040 -5.189905      3.677727  
1 1 1 23 8  9  o 6.7360  1.8533 0.1856  0.4188  1.0056  0.6194  -0.5050 0.5684  8.8122  2.9670 4.6598  2.2215 4.152455       3.706534  
1 1 1 23 8  10 o 6.3821  1.8592 0.2164  0.4203  -0.3222 0.6129  0.6947  0.5775  5.1404  2.4048 7.6239  2.8361 -2.483499      3.718405  
1 1 1 23 8  11 o 11.046  1.7414 1.6176  0.3838  2.0057  0.4849  0.9667  0.6281  13.497  1.7965 8.5937  2.9837 4.903657       3.482741  
1 1 1 23 8  12 o 8.5200  2.2385 0.8528  0.4374  0.7353  0.4910  1.3049  0.9631  7.6995  2.6414 9.3406  3.6148 -1.641077      4.476997  
1 1 1 23 8  13 o 5.1403  1.7294 -0.3422 0.4401  -0.1524 0.4974  -1.0262 0.9445  4.8824  2.2372 5.3982  2.6378 -0.5158405     3.458751  
1 1 1 23 9  0  o 4.4137  2.8147 0.1617  0.5331  0.1617  0.5331  0.1617  0.5331  4.4137  2.8147 4.4137  2.8147 0.000000       0.000000  
1 1 1 23 9  1  o 4.9043  1.6356 -0.4633 0.4196  -0.7654 0.6643  -0.2628 0.5412  4.8034  2.3165 5.0053  2.3097 -0.2019448     3.271247  
1 1 1 23 9  2  o 6.2687  1.8689 0.2106  0.3996  0.0794  0.5338  0.3777  0.6026  5.7397  2.4955 6.7977  2.7827 -1.057952      3.737716  
1 1 1 23 9  3  o 5.5278  1.7817 -0.1776 0.4354  -0.0830 0.6349  -0.2616 0.5983  5.7789  2.6041 5.2767  2.4325 0.5021968      3.563471  
1 1 1 23 9  4  o 6.4183  1.9592 0.1635  0.4669  0.3745  0.6222  -0.1084 0.7063  6.8369  2.8179 5.9997  2.7226 0.8371558      3.918311  
1 1 1 23 9  5  o 8.5962  2.0633 0.7715  0.4342  0.3652  0.5458  1.4724  0.7169  6.5801  2.6641 10.612  3.1515 -4.032311      4.126692  
1 1 1 23 9  6  o 6.4469  1.8836 0.3066  0.3955  0.2022  0.5395  0.4279  0.5813  6.0526  2.5663 6.8411  2.7579 -0.7884865     3.767186  
1 1 1 23 9  7  o 6.6872  1.9060 0.3976  0.3925  0.2737  0.5319  0.5456  0.5816  6.2024  2.5844 7.1719  2.8021 -0.9695654     3.811941  
1 1 1 23 9  8  o 6.1103  1.8351 0.2239  0.3897  0.1641  0.5270  0.2961  0.5789  5.8444  2.5090 6.3763  2.6786 -0.5319357     3.670161  
1 1 1 23 9  9  o 8.5376  1.9863 0.9283  0.3914  0.8819  0.5303  0.9839  0.5800  8.3522  2.7453 8.7231  2.8712 -0.3708620     3.972500  
1 1 1 23 9  10 f 5.8980  1.7916 0.1854  0.3774  0.4117  0.4126  -0.9751 0.9342  6.2952  2.3845 5.5008  2.6745 0.7943220      3.583152  
1 1 1 23 9  11 o 5.3512  1.7392 -0.0642 0.3808  0.1142  0.4178  -0.9383 0.9249  5.2248  2.2382 5.4775  2.6625 -0.2526946     3.478315  
1 1 1 23 9  12 o 8.1127  2.0614 0.8185  0.3820  0.7848  0.4316  0.9403  0.8208  7.9152  2.4650 8.3103  3.3048 -0.3951068     4.122882  
1 1 1 23 10 0  o 4.5278  2.8365 0.2190  0.5172  0.2190  0.5172  0.2190  0.5172  4.5278  2.8365 4.5278  2.8365 0.000000       0.000000  
1 1 1 23 10 1  o 4.8852  1.5828 -0.3021 0.3630  0.0670  0.5128  -0.6728 0.5139  5.6016  2.4407 4.1687  2.0159 1.432916       3.165533  
1 1 1 23 10 2  f 9.5006  1.9047 1.1161  0.3809  1.2533  0.5359  0.9759  0.5416  10.124  2.6252 8.8768  2.7604 1.247574       3.809413  
1 1 1 23 10 3  o 4.7936  1.5729 -0.2921 0.3636  -0.2174 0.5154  -0.3662 0.5130  4.9439  2.2703 4.6433  2.1776 0.3005362      3.145871  
1 1 1 23 10 4  o 6.8168  1.8747 0.4658  0.3677  0.5427  0.5245  0.3915  0.5157  7.0899  2.6876 6.5437  2.6142 0.5462170      3.749339  
1 1 1 23 10 5  o 6.0449  1.8498 0.1531  0.4121  0.2366  0.5816  0.0689  0.5839  6.2489  2.6576 5.8409  2.5738 0.4080272      3.699651  
1 1 1 23 10 6  o 5.0035  1.6285 -0.2424 0.3742  -0.4039 0.4944  -0.0257 0.5727  4.4482  2.0992 5.5587  2.4902 -1.110542      3.256952  
1 1 1 23 10 7  o 5.3550  1.6352 -0.0416 0.3461  0.3943  0.4867  -0.4873 0.4922  6.4187  2.5474 4.2912  2.0509 2.127530       3.270387  
1 1 1 23 10 8  o 7.9512  1.9882 0.5460  0.3300  0.3465  0.3666  1.3982  0.7578  5.9117  2.2453 9.9906  3.2818 -4.078853      3.976368  
1 1 1 23 10 9  o 4.8785  1.6203 -0.1948 0.3287  -0.1355 0.3647  -0.4513 0.7588  4.2569  1.9383 5.5001  2.5970 -1.243261      3.240621  
1 1 1 23 10 10 o 6.9834  1.9515 0.4713  0.3316  0.4219  0.3655  0.7015  0.7883  6.2167  2.2643 7.7501  3.1792 -1.533457      3.903093  
1 1 1 23 10 11 o 9.1149  1.9332 1.0819  0.3399  1.0894  0.3755  1.0478  0.7999  9.6392  2.0134 8.5906  3.3007 1.048512       3.866318  
1 1 1 23 11 0  o 4.3726  2.7575 0.1934  0.4989  0.1934  0.4989  0.1934  0.4989  4.3726  2.7575 4.3726  2.7575 0.000000       0.000000  
1 1 1 23 11 1  o 7.8420  1.8511 0.7301  0.3543  0.4624  0.4981  1.0044  0.5041  6.7090  2.5989 8.9750  2.6366 -2.266020      3.702130  
1 1 1 23 11 2  o 6.0682  1.7695 0.2791  0.3473  0.2734  0.4905  0.2848  0.4917  6.0485  2.4986 6.0880  2.5064 -0.3948545E-01 3.539047  
1 1 1 23 11 3  o 6.5834  1.7757 0.4106  0.3416  0.6935  0.4837  0.1291  0.4825  7.5889  2.6198 5.5779  2.3978 2.010964       3.551474  
1 1 1 23 11 4  o 13.851  1.2415 2.0997  0.3436  2.0154  0.4881  2.1825  0.4837  13.543  1.8020 14.158  1.7081 -0.6149702     2.482902  
1 1 1 23 11 5  o 5.1090  1.5864 -0.0135 0.3202  0.2008  0.4517  -0.2301 0.4541  5.6615  2.3716 4.5565  2.1076 1.104992       3.172773  
1 1 1 23 11 6  o 7.1934  1.6790 0.6704  0.2906  0.8085  0.3142  -0.1457 0.7639  8.3874  1.9146 5.9994  2.7588 2.388031       3.358047  
1 1 1 23 11 7  o 7.5487  2.3043 0.3820  0.6113  0.0079  0.7571  1.0823  1.0359  6.2314  2.8239 8.8661  3.6420 -2.634697      4.608534  
1 1 1 23 11 8  o 7.4005  2.1738 0.5537  0.5349  0.7815  0.7616  0.3321  0.7514  7.9636  3.1783 6.8375  2.9664 1.126128       4.347589  
1 1 1 23 11 9  o 7.6330  2.1875 0.6356  0.5396  1.0460  0.7667  0.2326  0.7596  8.6650  3.2590 6.6010  2.9187 2.063997       4.374945  
1 1 1 23 11 10 o 6.1318  1.9636 -0.0935 0.5414  0.4979  0.7717  -0.6665 0.7597  7.1242  3.0465 5.1394  2.4782 1.984831       3.927184  
1 1 1 23 12 0  o 7.1454  3.1170 0.8134  0.4592  0.8134  0.4592  0.8134  0.4592  7.1454  3.1170 7.1454  3.1170 0.000000       0.000000  
1 1 1 23 12 1  o 5.3634  1.6127 0.0723  0.3163  0.3519  0.4487  -0.2036 0.4458  6.1616  2.4458 4.5652  2.1027 1.596404       3.225385  
1 1 1 23 12 2  o 6.7659  1.6601 0.4536  0.3090  0.0394  0.4364  0.8697  0.4374  5.1153  2.2400 8.4165  2.4508 -3.301208      3.320234  
1 1 1 23 12 3  o 5.3886  1.5698 0.1877  0.2770  0.3009  0.3809  0.0605  0.4036  5.7603  2.2637 5.0169  2.1753 0.7433333      3.139512  
1 1 1 23 12 4  o 5.7178  1.8600 -0.1631 0.4892  -0.2981 0.7013  -0.0352 0.6829  5.5206  2.5786 5.9151  2.6811 -0.3944969     3.719903  
1 1 1 23 12 5  o 13.155  1.9759 2.1957  0.5158  2.7563  0.7439  1.6765  0.7159  15.211  2.4451 11.100  3.1046 4.111551       3.951865  
1 1 1 23 12 6  o 8.0835  2.2181 0.8205  0.5200  0.5970  0.7353  1.0441  0.7354  7.4330  3.0635 8.7339  3.2087 -1.300903      4.436254  
1 1 1 23 12 7  o 7.9208  2.3229 0.7560  0.6234  0.3015  1.0364  1.0136  0.7803  7.2808  3.3014 8.5609  3.2686 -1.280008      4.645756  
1 1 1 23 12 8  o 8.4773  2.3013 1.0026  0.6200  1.4747  0.7610  0.0707  1.0692  10.012  3.2887 6.9422  3.2199 3.070282       4.602538  
1 1 1 23 13 0  o 6.5948  2.8717 0.6850  0.3897  0.6850  0.3897  0.6850  0.3897  6.5948  2.8717 6.5948  2.8717 0.000000       0.000000  
1 1 1 23 13 1  o 6.8369  1.6056 0.5487  0.2563  0.5380  0.3532  0.5605  0.3723  6.7778  2.2406 6.8960  2.3004 -0.1181188     3.211272  
1 1 1 23 13 2  o 5.9673  1.8284 0.0291  0.4274  0.5463  0.6212  -0.4359 0.5890  7.1164  2.8582 4.8181  2.2809 2.298316       3.656746  
1 1 1 23 13 3  o 5.4221  1.7713 -0.2006 0.4503  -0.0939 0.6624  -0.2924 0.6141  5.6933  2.5977 5.1510  2.4087 0.5423183      3.542602  
1 1 1 23 13 4  o 6.5616  1.9916 0.3218  0.4689  0.3110  0.6863  0.3312  0.6421  6.5904  2.8468 6.5329  2.7858 0.5752802E-01  3.983108  
1 1 1 23 13 5  o 6.7702  2.0104 0.2288  0.4973  0.9372  0.7373  -0.3625 0.6736  8.2940  3.1741 5.2465  2.4683 3.047505       4.020881  
1 1 1 23 13 6  o 8.4223  2.2020 0.9480  0.5095  1.3679  0.7389  0.5674  0.7034  9.6547  3.2406 7.1899  2.9824 2.464774       4.404076  
1 1 1 23 14 0  o 11.799  1.4773 1.4625  0.3529  1.4625  0.3529  1.4625  0.3529  11.799  1.4773 11.799  1.4773 0.000000       0.000000  
1 1 1 23 14 1  o 7.3305  1.7880 0.5951  0.3344  1.0445  0.5161  0.2702  0.4389  8.9117  2.6798 5.7492  2.3677 3.162542       3.575907  
1 1 1 23 14 2  o 5.3228  1.6821 -0.1194 0.3782  0.3567  0.5689  -0.4962 0.5062  6.3585  2.6626 4.2870  2.0563 2.071464       3.364184  
1 1 1 24 0  0  o 3.5561  2.5751 -1.3487 0.8874  -1.3487 0.8874  -1.3487 0.8874  3.5561  2.5751 3.5561  2.5751 0.000000       0.000000  
1 1 1 24 0  1  o 3.8118  2.6254 -0.2299 0.6243  -0.2299 0.6243  -0.2299 0.6243  3.8118  2.6254 3.8118  2.6254 0.000000       0.000000  
1 1 1 24 0  2  o 4.4193  2.8989 0.0962  0.6173  0.0962  0.6173  0.0962  0.6173  4.4193  2.8989 4.4193  2.8989 0.000000       0.000000  
1 1 1 24 0  3  o 10.800  3.3874 1.6253  0.6403  1.6253  0.6403  1.6253  0.6403  10.800  3.3874 10.800  3.3874 0.000000       0.000000  
1 1 1 24 0  4  o 4.0637  2.7409 -0.0807 0.6222  -0.0807 0.6222  -0.0807 0.6222  4.0637  2.7409 4.0637  2.7409 0.000000       0.000000  
1 1 1 24 0  5  o 4.1651  2.7921 -0.0330 0.6279  -0.0330 0.6279  -0.0330 0.6279  4.1651  2.7921 4.1651  2.7921 0.000000       0.000000  
1 1 1 24 0  6  o 3.2533  2.3333 -0.6733 0.6392  -0.6733 0.6392  -0.6733 0.6392  3.2533  2.3333 3.2533  2.3333 0.000000       0.000000  
1 1 1 24 0  7  f 5.3242  3.2611 0.4411  0.6499  0.4411  0.6499  0.4411  0.6499  5.3242  3.2611 5.3242  3.2611 0.000000       0.000000  
1 1 1 24 0  8  o 4.3914  2.9098 0.0800  0.6426  0.0800  0.6426  0.0800  0.6426  4.3914  2.9098 4.3914  2.9098 0.000000       0.000000  
1 1 1 24 1  0  o 3.6795  2.5568 -0.3122 0.6232  -0.3122 0.6232  -0.3122 0.6232  3.6795  2.5568 3.6795  2.5568 0.000000       0.000000  
1 1 1 24 1  1  o 11.550  1.9068 1.6898  0.4571  2.2878  0.6512  1.1086  0.6419  13.986  2.3279 9.1152  3.0206 4.870618       3.813543  
1 1 1 24 1  2  o 6.0748  1.8627 0.0783  0.4378  -0.3222 0.6122  0.4974  0.6263  5.1256  2.3993 7.0240  2.8498 -1.898436      3.725315  
1 1 1 24 1  3  o 6.9813  1.9308 0.3653  0.4401  -0.2422 0.6176  0.9922  0.6274  5.2860  2.4499 8.6766  2.9849 -3.390620      3.861578  
1 1 1 24 1  4  o 6.8831  2.0005 0.4490  0.4444  0.5653  0.6247  0.3297  0.6325  7.2067  2.8778 6.5595  2.7798 0.6471276      4.001091  
1 1 1 24 1  5  f 11.514  1.9920 1.7243  0.4586  1.9965  0.6526  1.4586  0.6447  12.591  2.6723 10.438  2.9548 2.153125       3.984041  
1 1 1 24 1  6  o 7.5674  2.0377 0.6259  0.4589  1.1090  0.6541  0.1575  0.6441  8.9968  3.0491 6.1379  2.7042 2.858881       4.075481  
1 1 1 24 1  7  o 7.3344  1.9857 0.5096  0.4600  -0.1264 0.6474  1.1587  0.6539  5.5436  2.5452 9.1251  3.0486 -3.581467      3.971371  
1 1 1 24 1  8  o 15.970  1.5113 2.9796  0.4821  3.1764  0.6900  2.7920  0.6738  16.540  2.0857 15.400  2.1876 1.139626       3.022578  
1 1 1 24 2  0  o 7.7190  3.6315 1.0297  0.6260  1.0297  0.6260  1.0297  0.6260  7.7190  3.6315 7.7190  3.6315 0.000000       0.000000  
1 1 1 24 2  1  o 7.4931  2.0241 0.6141  0.4430  0.9724  0.6284  0.2602  0.6246  8.6082  2.9849 6.3780  2.7345 2.230212       4.048154  
1 1 1 24 2  2  o 5.8684  1.8438 0.0301  0.4402  -0.1895 0.6252  0.2460  0.6200  5.4114  2.4915 6.3253  2.7186 -0.9139686     3.687566  
1 1 1 24 2  3  f 13.317  1.7635 2.1491  0.4567  2.5563  0.6541  1.7619  0.6380  14.882  2.1976 11.752  2.7585 3.130219       3.526914  
1 1 1 24 2  4  o 5.8983  1.8468 0.0163  0.4442  -0.3236 0.6253  0.3624  0.6310  5.1624  2.4180 6.6343  2.7922 -1.471859      3.693694  
1 1 1 24 2  5  o 7.4491  2.0111 0.5800  0.4515  1.0737  0.6420  0.0970  0.6350  8.9086  3.0207 5.9895  2.6559 2.919048       4.022224  
1 1 1 24 2  6  f 16.967  1.4694 3.3224  0.4822  2.4291  0.6721  4.2704  0.6923  14.288  2.3519 19.645  1.7621 -5.356408      2.938781  
1 1 1 24 2  7  o 9.3116  2.2213 1.1972  0.4917  1.5655  0.7528  0.9231  0.6493  10.360  3.2611 8.2633  3.0170 2.096507       4.442675  
1 1 1 24 3  0  o 7.3513  3.6092 0.9543  0.6256  0.9543  0.6256  0.9543  0.6256  7.3513  3.6092 7.3513  3.6092 0.000000       0.000000  
1 1 1 24 3  1  o 7.0018  1.9845 0.4552  0.4398  0.8069  0.6268  0.1140  0.6173  8.0026  2.9591 6.0010  2.6451 2.001655       3.969037  
1 1 1 24 3  2  o 8.0585  2.0781 0.8040  0.4736  1.1915  0.6244  0.2787  0.7269  9.4394  2.9698 6.6776  2.9077 2.761875       4.156259  
1 1 1 24 3  3  o 5.9105  1.8561 0.0709  0.4406  0.0562  0.6138  0.0866  0.6327  5.8447  2.5993 5.9763  2.6504 -0.1316361     3.712258  
1 1 1 24 3  4  o 11.326  1.9526 1.6726  0.4541  1.1325  0.6378  2.2279  0.6467  9.1466  3.0108 13.506  2.4873 -4.358952      3.905299  
1 1 1 24 3  5  o 7.7654  2.0832 0.7446  0.4523  0.9409  0.6442  0.5537  0.6351  8.3970  3.0110 7.1338  2.8798 1.263144       4.166415  
1 1 1 24 3  6  o 12.455  1.9439 2.0037  0.4716  2.0837  0.6648  1.9227  0.6690  12.780  2.6862 12.129  2.8105 0.6511135      3.887753  
1 1 1 24 3  7  o 5.1010  1.6942 -0.3538 0.4456  -0.1157 0.6289  -0.5938 0.6315  5.4732  2.5111 4.7287  2.2751 0.7444873      3.388441  
1 1 1 24 4  0  o 3.4818  2.4461 -0.4221 0.6140  -0.4221 0.6140  -0.4221 0.6140  3.4818  2.4461 3.4818  2.4461 0.000000       0.000000  
1 1 1 24 4  1  o 6.1660  1.8859 0.1533  0.4410  0.4594  0.6194  -0.1614 0.6281  6.8731  2.8185 5.4589  2.5065 1.414265       3.771861  
1 1 1 24 4  2  o 9.6306  2.0853 1.2433  0.4468  1.0065  0.6307  1.4819  0.6331  8.6854  2.9923 10.576  2.9052 -1.890375      4.170594  
1 1 1 24 4  3  o 6.1504  1.8843 0.1444  0.4416  0.4762  0.6274  -0.1812 0.6216  6.9170  2.8367 5.3837  2.4809 1.533306       3.768529  
1 1 1 24 4  4  o 10.706  2.0060 1.4350  0.4730  0.7298  0.6211  2.4085  0.7298  7.6679  2.9195 13.745  2.7518 -6.077097      4.011926  
1 1 1 24 4  5  o 5.5605  1.7819 -0.1663 0.4451  -0.6199 0.6226  0.3080  0.6367  4.6767  2.2522 6.4443  2.7618 -1.767568      3.563724  
1 1 1 24 4  6  o 8.6511  2.1592 0.9911  0.4820  0.6016  0.6507  1.4647  0.7175  7.2249  2.9156 10.077  3.1856 -2.852518      4.318479  
1 1 1 24 5  0  o 5.6089  3.3022 0.5322  0.6177  0.5322  0.6177  0.5322  0.6177  5.6089  3.3022 5.6089  3.3022 0.000000       0.000000  
1 1 1 24 5  1  o 5.7927  1.8286 0.0456  0.4333  0.0524  0.6132  0.0388  0.6124  5.8087  2.5901 5.7766  2.5819 0.3212166E-01  3.657167  
1 1 1 24 5  2  o 6.0339  1.8755 0.1418  0.4393  0.2476  0.6155  0.0319  0.6274  6.2614  2.7002 5.8064  2.6037 0.4549346      3.751010  
1 1 1 24 5  3  o 7.3059  2.0129 0.4557  0.4625  -0.0988 0.6171  1.1665  0.6987  5.4999  2.5089 9.1119  3.1485 -3.611963      4.025817  
1 1 1 24 5  4  o 5.2541  1.7621 -0.4981 0.5131  -0.0948 0.6238  -1.3419 0.9023  5.5179  2.5187 4.9902  2.4650 0.5277057      3.524210  
1 1 1 24 5  5  o 12.066  2.3488 2.1478  0.5811  2.0473  0.9551  2.2069  0.7323  11.274  3.6844 12.859  2.9142 -1.584470      4.697607  
1 1 1 24 6  0  f 8.1678  3.8066 1.1856  0.6871  1.1856  0.6871  1.1856  0.6871  8.1678  3.8066 8.1678  3.8066 0.000000       0.000000  
1 1 1 24 6  1  o 7.5943  2.0830 0.7096  0.4621  0.8951  0.6281  0.4908  0.6823  8.1936  2.9697 6.9950  2.9216 1.198651       4.165923  
1 1 1 24 6  2  o 8.4191  2.2712 0.9944  0.5481  0.6719  0.8931  1.1892  0.6942  7.6864  3.2818 9.1518  3.1406 -1.465374      4.542437  
1 1 1 24 6  3  o 6.4121  2.0968 -0.0840 0.6407  0.3055  0.9069  -0.4722 0.9053  6.9776  3.1297 5.8466  2.7912 1.131020       4.193517  
1 1 1 24 6  4  o 8.7983  2.3077 0.8612  0.6000  2.0948  0.9429  0.0218  0.7778  11.421  3.6561 6.1756  2.8170 5.245401       4.615486  
1 1 1 24 7  1  o 8.2369  2.6213 0.8174  0.8776  0.5333  1.1056  1.3013  1.4430  7.5924  3.4280 8.8814  3.9665 -1.289060      5.242543  
# 
#END OF REFLECTIONS
