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24.184699 -0.105812 C 8.066243 9.425611 23.203346 -0.149128 C 8.091279 17.105311 3.327301 -0.105904 C 8.066243 18.086389 4.308654 -0.149071 C 19.420721 10.406689 3.327301 -0.106339 C 19.445757 9.425611 4.308654 -0.149196 C 19.420721 17.105311 24.184699 -0.106247 C 19.445757 18.086389 23.203346 -0.149254 C 10.428699 3.349311 5.664721 -0.105735 C 9.447346 4.330389 5.689757 -0.149555 C 17.083301 24.162689 5.664721 -0.105769 C 18.064654 23.181611 5.689757 -0.149528 C 17.083301 3.349311 21.847279 -0.106322 C 18.064654 4.330389 21.822243 -0.148583 C 10.428699 24.162689 21.847279 -0.106288 C 9.447346 23.181611 21.822243 -0.148610 C 5.664721 10.428699 3.349311 -0.105960 C 5.689757 9.447346 4.330389 -0.149142 C 5.664721 17.083301 24.162689 -0.105827 C 5.689757 18.064654 23.181611 -0.149104 C 21.847279 17.083301 3.349311 -0.106100 C 21.822243 18.064654 4.330389 -0.149319 C 21.847279 10.428699 24.162689 -0.105968 C 21.822243 9.447346 23.181611 -0.149281 C 3.349311 5.664721 10.428699 -0.105935 C 4.330389 5.689757 9.447346 -0.149086 C 24.162689 5.664721 17.083301 -0.105897 C 23.181611 5.689757 18.064654 -0.149158 C 3.349311 21.847279 17.083301 -0.105844 C 4.330389 21.822243 18.064654 -0.149143 C 24.162689 21.847279 10.428699 -0.105989 C 23.181611 21.822243 9.447346 -0.149101 C 17.105311 24.184699 8.091279 -0.105804 C 18.086389 23.203346 8.066243 -0.149581 C 10.406689 3.327301 8.091279 -0.105751 C 9.425611 4.308654 8.066243 -0.149566 C 17.105311 3.327301 19.420721 -0.106358 C 18.086389 4.308654 19.445757 -0.148635 C 10.406689 24.184699 19.420721 -0.106304 C 9.425611 23.203346 19.445757 -0.148622 C 24.184699 19.420721 10.406689 -0.105986 C 23.203346 19.445757 9.425611 -0.149109 C 3.327301 19.420721 17.105311 -0.105819 C 4.308654 19.445757 18.086389 -0.149097 C 3.327301 8.091279 10.406689 -0.105951 C 4.308654 8.066243 9.425611 -0.149135 C 24.184699 8.091279 17.105311 -0.105852 C 23.203346 8.066243 18.086389 -0.149071 C 19.420721 17.105311 3.327301 -0.106339 C 19.445757 18.086389 4.308654 -0.149196 C 19.420721 10.406689 24.184699 -0.106247 C 19.445757 9.425611 23.203346 -0.149254 C 8.091279 17.105311 24.184699 -0.105812 C 8.066243 18.086389 23.203346 -0.149128 C 8.091279 10.406689 3.327301 -0.105904 C 8.066243 9.425611 4.308654 -0.149071 C 13.756000 0.000000 26.826951 0.112125 C 13.756000 0.000000 0.685049 0.112741 C 26.826951 13.756000 0.000000 0.112405 C 0.685049 13.756000 0.000000 0.112550 C 0.000000 26.826951 13.756000 0.112469 C 0.000000 0.685049 13.756000 0.112490 C 13.756000 0.000000 14.441049 0.112126 C 13.756000 0.000000 13.070951 0.112742 C 0.000000 13.070951 13.756000 0.112468 C 0.000000 14.441049 13.756000 0.112491 C 13.070951 13.756000 0.000000 0.112675 C 14.441049 13.756000 0.000000 0.112159 C 15.538227 25.729773 20.634000 0.576706 C 16.599365 24.668635 20.634000 -0.014181 C 18.572526 22.695474 20.634000 0.079462 C 19.639716 21.628284 20.634000 0.091270 C 11.973773 1.782227 20.634000 0.576688 C 10.912635 2.843365 20.634000 -0.014085 C 8.939474 4.816526 20.634000 0.079355 C 7.872284 5.883716 20.634000 0.091373 C 11.973773 25.729773 6.878000 0.581148 C 10.912635 24.668635 6.878000 -0.019311 C 8.939474 22.695474 6.878000 0.078470 C 7.872284 21.628284 6.878000 0.091987 C 15.538227 1.782227 6.878000 0.581165 C 16.599365 2.843365 6.878000 -0.019414 C 18.572526 4.816526 6.878000 0.078576 C 19.639716 5.883716 6.878000 0.091885 C 20.634000 15.538227 25.729773 0.578648 C 20.634000 16.599365 24.668635 -0.016513 C 20.634000 18.572526 22.695474 0.078457 C 20.634000 19.639716 21.628284 0.092002 C 20.634000 11.973773 1.782227 0.578692 C 20.634000 10.912635 2.843365 -0.016762 C 20.634000 8.939474 4.816526 0.078729 C 20.634000 7.872284 5.883716 0.091728 C 6.878000 11.973773 25.729773 0.579925 C 6.878000 10.912635 24.668635 -0.017020 C 6.878000 8.939474 22.695474 0.078865 C 6.878000 7.872284 21.628284 0.091772 C 6.878000 15.538227 1.782227 0.579967 C 6.878000 16.599365 2.843365 -0.017269 C 6.878000 18.572526 4.816526 0.079137 C 6.878000 19.639716 5.883716 0.091498 C 25.729773 20.634000 15.538227 0.579965 C 24.668635 20.634000 16.599365 -0.017114 C 22.695474 20.634000 18.572526 0.078988 C 21.628284 20.634000 19.639716 0.091658 C 1.782227 20.634000 11.973773 0.579990 C 2.843365 20.634000 10.912635 -0.017263 C 4.816526 20.634000 8.939474 0.079154 C 5.883716 20.634000 7.872284 0.091487 C 25.729773 6.878000 11.973773 0.580007 C 24.668635 6.878000 10.912635 -0.017361 C 22.695474 6.878000 8.939474 0.079259 C 21.628284 6.878000 7.872284 0.091385 C 1.782227 6.878000 15.538227 0.579948 C 2.843365 6.878000 16.599365 -0.017014 C 4.816526 6.878000 18.572526 0.078882 C 5.883716 6.878000 19.639716 0.091761 C 11.973773 1.782227 6.878000 0.581149 C 10.912635 2.843365 6.878000 -0.019311 C 8.939474 4.816526 6.878000 0.078470 C 7.872284 5.883716 6.878000 0.091987 C 15.538227 25.729773 6.878000 0.581165 C 16.599365 24.668635 6.878000 -0.019414 C 18.572526 22.695474 6.878000 0.078576 C 19.639716 21.628284 6.878000 0.091885 C 15.538227 1.782227 20.634000 0.576706 C 16.599365 2.843365 20.634000 -0.014180 C 18.572526 4.816526 20.634000 0.079462 C 19.639716 5.883716 20.634000 0.091270 C 11.973773 25.729773 20.634000 0.576688 C 10.912635 24.668635 20.634000 -0.014085 C 8.939474 22.695474 20.634000 0.079355 C 7.872284 21.628284 20.634000 0.091373 C 6.878000 11.973773 1.782227 0.579967 C 6.878000 10.912635 2.843365 -0.017269 C 6.878000 8.939474 4.816526 0.079136 C 6.878000 7.872284 5.883716 0.091498 C 6.878000 15.538227 25.729773 0.579925 C 6.878000 16.599365 24.668635 -0.017021 C 6.878000 18.572526 22.695474 0.078865 C 6.878000 19.639716 21.628284 0.091772 C 20.634000 15.538227 1.782227 0.578692 C 20.634000 16.599365 2.843365 -0.016762 C 20.634000 18.572526 4.816526 0.078729 C 20.634000 19.639716 5.883716 0.091728 C 20.634000 11.973773 25.729773 0.578648 C 20.634000 10.912635 24.668635 -0.016513 C 20.634000 8.939474 22.695474 0.078457 C 20.634000 7.872284 21.628284 0.092002 C 1.782227 6.878000 11.973773 0.579990 C 2.843365 6.878000 10.912635 -0.017262 C 4.816526 6.878000 8.939474 0.079153 C 5.883716 6.878000 7.872284 0.091487 C 25.729773 6.878000 15.538227 0.579965 C 24.668635 6.878000 16.599365 -0.017113 C 22.695474 6.878000 18.572526 0.078988 C 21.628284 6.878000 19.639716 0.091659 C 1.782227 20.634000 15.538227 0.579948 C 2.843365 20.634000 16.599365 -0.017014 C 4.816526 20.634000 18.572526 0.078882 C 5.883716 20.634000 19.639716 0.091761 C 25.729773 20.634000 11.973773 0.580007 C 24.668635 20.634000 10.912635 -0.017362 C 22.695474 20.634000 8.939474 0.079260 C 21.628284 20.634000 7.872284 0.091384 C 19.629537 20.634000 21.638463 -0.222771 C 7.882463 6.878000 21.638463 -0.222750 C 7.882463 20.634000 5.873537 -0.222788 C 19.629537 6.878000 5.873537 -0.222809 C 21.638463 19.629537 20.634000 -0.222594 C 21.638463 7.882463 6.878000 -0.223068 C 5.873537 7.882463 20.634000 -0.222571 C 5.873537 19.629537 6.878000 -0.223044 C 20.634000 21.638463 19.629537 -0.222966 C 6.878000 21.638463 7.882463 -0.222813 C 20.634000 5.873537 7.882463 -0.223004 C 6.878000 5.873537 19.629537 -0.222775 C 7.882463 6.878000 5.873537 -0.222788 C 19.629537 20.634000 5.873537 -0.222809 C 19.629537 6.878000 21.638463 -0.222771 C 7.882463 20.634000 21.638463 -0.222750 C 5.873537 7.882463 6.878000 -0.223045 C 5.873537 19.629537 20.634000 -0.222571 C 21.638463 19.629537 6.878000 -0.223068 C 21.638463 7.882463 20.634000 -0.222594 C 6.878000 5.873537 7.882463 -0.222813 C 20.634000 5.873537 19.629537 -0.222966 C 6.878000 21.638463 19.629537 -0.222775 C 20.634000 21.638463 7.882463 -0.223004 C 13.756000 26.331735 24.686518 0.094236 C 13.756000 26.353745 26.092381 -0.183901 C 13.756000 1.180265 24.686518 0.094236 C 13.756000 1.158255 26.092381 -0.183902 C 13.756000 26.331735 2.825482 0.095495 C 13.756000 26.353745 1.419619 -0.183702 C 13.756000 1.180265 2.825482 0.095495 C 13.756000 1.158255 1.419619 -0.183703 C 24.686518 13.756000 26.331735 0.095085 C 26.092381 13.756000 26.353745 -0.183809 C 24.686518 13.756000 1.180265 0.095210 C 26.092381 13.756000 1.158255 -0.183719 C 2.825482 13.756000 26.331735 0.095022 C 1.419619 13.756000 26.353745 -0.183780 C 2.825482 13.756000 1.180265 0.095149 C 1.419619 13.756000 1.158255 -0.183690 C 26.331735 24.686518 13.756000 0.095148 C 26.353745 26.092381 13.756000 -0.183733 C 1.180265 24.686518 13.756000 0.095097 C 1.158255 26.092381 13.756000 -0.183769 C 26.331735 2.825482 13.756000 0.095148 C 26.353745 1.419619 13.756000 -0.183735 C 1.180265 2.825482 13.756000 0.095098 C 1.158255 1.419619 13.756000 -0.183771 C 12.575735 0.000000 16.581482 0.094213 C 12.597745 0.000000 15.175619 -0.183933 C 14.936265 0.000000 16.581482 0.094263 C 14.914255 0.000000 15.175619 -0.183897 C 12.575735 0.000000 10.930518 0.095472 C 12.597745 0.000000 12.336381 -0.183734 C 14.936265 0.000000 10.930518 0.095522 C 14.914255 0.000000 12.336381 -0.183698 C 0.000000 10.930518 14.936265 0.095058 C 0.000000 12.336381 14.914255 -0.183788 C 0.000000 10.930518 12.575735 0.095184 C 0.000000 12.336381 12.597745 -0.183698 C 0.000000 16.581482 14.936265 0.095059 C 0.000000 15.175619 14.914255 -0.183790 C 0.000000 16.581482 12.575735 0.095185 C 0.000000 15.175619 12.597745 -0.183701 C 10.930518 12.575735 0.000000 0.094996 C 12.336381 12.597745 0.000000 -0.183819 C 10.930518 14.936265 0.000000 0.094996 C 12.336381 14.914255 0.000000 -0.183819 C 16.581482 12.575735 0.000000 0.094677 C 15.175619 12.597745 0.000000 -0.183939 C 16.581482 14.936265 0.000000 0.094677 C 15.175619 14.914255 0.000000 -0.183938 N 13.756000 0.000000 24.078502 -0.215766 N 13.756000 0.000000 3.433498 -0.218402 N 24.078502 13.756000 0.000000 -0.215950 N 3.433498 13.756000 0.000000 -0.219411 N 0.000000 24.078502 13.756000 -0.219373 N 0.000000 3.433498 13.756000 -0.219374 N 13.756000 0.000000 17.189498 -0.215748 N 13.756000 0.000000 10.322502 -0.218385 N 0.000000 10.322502 13.756000 -0.219384 N 0.000000 17.189498 13.756000 -0.219384 N 10.322502 13.756000 0.000000 -0.219568 N 17.189498 13.756000 0.000000 -0.214322 O 15.140129 26.129247 21.758140 -0.521289 O 12.371871 1.382753 21.758140 -0.521309 O 12.371871 26.129247 5.753860 -0.530034 O 15.140129 1.382753 5.753860 -0.530013 O 21.758140 15.140129 26.129247 -0.528482 O 21.758140 12.371871 1.382753 -0.528468 O 5.753860 12.371871 26.129247 -0.527497 O 5.753860 15.140129 1.382753 -0.527482 O 26.129247 21.758140 15.140129 -0.527517 O 1.382753 21.758140 12.371871 -0.527477 O 26.129247 5.753860 12.371871 -0.527473 O 1.382753 5.753860 15.140129 -0.527525 O 12.373247 1.384129 19.509860 -0.521321 O 15.138753 26.127871 19.509860 -0.521314 O 12.373247 26.127871 8.002140 -0.530044 O 15.138753 1.384129 8.002140 -0.530037 O 1.384129 8.002140 15.138753 -0.527507 O 26.127871 8.002140 12.373247 -0.527473 O 26.127871 19.509860 15.138753 -0.527486 O 1.384129 19.509860 12.373247 -0.527491 O 8.002140 12.373247 26.127871 -0.527447 O 8.002140 15.138753 1.384129 -0.527401 O 19.509860 12.373247 1.384129 -0.523658 O 19.509860 15.138753 26.127871 -0.523711 O 12.371871 1.382753 5.753860 -0.530034 O 15.140129 26.129247 5.753860 -0.530013 O 15.140129 1.382753 21.758140 -0.521289 O 12.371871 26.129247 21.758140 -0.521309 O 5.753860 12.371871 1.382753 -0.527482 O 5.753860 15.140129 26.129247 -0.527497 O 21.758140 15.140129 1.382753 -0.528468 O 21.758140 12.371871 26.129247 -0.528482 O 1.382753 5.753860 12.371871 -0.527479 O 26.129247 5.753860 15.140129 -0.527519 O 1.382753 21.758140 15.140129 -0.527523 O 26.129247 21.758140 12.371871 -0.527471 O 15.138753 26.127871 8.002140 -0.530037 O 12.373247 1.384129 8.002140 -0.530044 O 15.138753 1.384129 19.509860 -0.521314 O 12.373247 26.127871 19.509860 -0.521321 O 26.127871 19.509860 12.373247 -0.527472 O 1.384129 19.509860 15.138753 -0.527506 O 1.384129 8.002140 12.373247 -0.527493 O 26.127871 8.002140 15.138753 -0.527488 O 19.509860 15.138753 1.384129 -0.523658 O 19.509860 12.373247 26.127871 -0.523711 O 8.002140 15.138753 26.127871 -0.527447 O 8.002140 12.373247 1.384129 -0.527401 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 13.756000 0.000000 21.947973 0.738617 77.294168 0.12544725E+04 0.35793886E+05 15.493622 12.098562 1.130879 2.265744 0.992729 43.027126 107.963338 0.490592 0.437560 -1.128773 -0.000003 0.000000 0.073581 0.073581 -0.000000 0.000008 -0.000000 -0.009575 -0.700818 -0.233606 0.112016 0.121590 21.659544 22.752770 0.000000 0.000007 22.179763 -0.000001 20.046099 0.000483 2 Cu 13.756000 0.000000 5.564027 0.770558 75.286941 0.12158233E+04 0.34365522E+05 15.134616 11.828980 1.240710 2.303914 0.993284 42.452797 105.466371 0.502109 0.431574 -1.134487 -0.000006 0.000000 -0.076190 0.076190 -0.000000 -0.000007 0.000000 -0.009803 -0.715237 -0.238412 0.114305 0.124108 21.133813 22.261406 -0.000000 -0.000002 21.699366 0.000001 19.440668 0.757465 3 Cu 21.947973 13.756000 0.000000 0.760343 75.951887 0.12282128E+04 0.34826143E+05 15.260347 11.921554 1.199375 2.290330 0.992981 42.626259 106.288000 0.497796 0.433934 -1.132215 0.073667 0.000000 -0.000017 0.073667 0.000000 -0.000000 -0.000000 -0.344036 0.363274 -0.232564 0.111472 0.121091 21.321601 19.660014 0.000000 -0.000763 22.435258 -0.000000 21.869532 0.621386 4 Cu 5.564027 13.756000 0.000000 0.762948 75.782670 0.12254544E+04 0.34720724E+05 15.224480 11.897064 1.210709 2.293934 0.993073 42.588795 106.076368 0.499115 0.433125 -1.132994 -0.076057 -0.000000 -0.000017 0.076057 -0.000000 0.000001 0.000000 -0.357432 0.376999 -0.241549 0.115883 0.125666 21.263760 19.600277 -0.000000 0.000769 22.378126 0.000000 21.812876 -0.719793 5 Cu 0.000000 21.947973 13.756000 0.762919 75.784514 0.12254780E+04 0.34721608E+05 15.224814 11.897239 1.210624 2.293906 0.993073 42.589188 106.078176 0.499107 0.433130 -1.132989 0.000007 0.076043 0.000012 0.076043 0.000000 -0.000000 -0.000017 0.367192 0.347634 -0.241535 0.115878 0.125657 21.264610 21.814376 0.000332 0.000000 19.599799 0.000106 22.379656 -0.719842 6 Cu 0.000000 5.564027 13.756000 0.762925 75.784212 0.12254725E+04 0.34721394E+05 15.224737 11.897182 1.210667 2.293919 0.993073 42.589139 106.077777 0.499110 0.433128 -1.132991 0.000007 -0.076045 0.000012 0.076045 -0.000001 -0.000000 0.000017 0.367195 0.347637 -0.241537 0.115879 0.125658 21.264497 21.814265 -0.000332 0.000000 19.599681 -0.000106 22.379544 -0.719856 7 Cu 13.756000 0.000000 19.320027 0.738611 77.295123 0.12544788E+04 0.35794139E+05 15.493802 12.098634 1.130835 2.265729 0.992729 43.027339 107.964259 0.490588 0.437563 -1.128770 -0.000006 0.000000 -0.073576 0.073576 0.000000 0.000000 0.000000 0.009566 -0.700784 -0.233595 0.112014 0.121580 21.659991 22.180039 -0.000000 0.000334 22.753563 -0.000000 20.046370 0.000415 8 Cu 13.756000 0.000000 8.191973 0.770559 75.287639 0.12158257E+04 0.34365621E+05 15.134731 11.829005 1.240705 2.303911 0.993284 42.452931 105.466893 0.502108 0.431575 -1.134486 -0.000008 0.000000 0.076185 0.076185 -0.000000 -0.000001 -0.000000 0.009794 -0.715229 -0.238410 0.114308 0.124102 21.134158 21.699545 -0.000000 -0.000327 22.262082 0.000000 19.440848 0.757444 9 Cu 0.000000 8.191973 13.756000 0.762928 75.783665 0.12254686E+04 0.34721232E+05 15.224615 11.897126 1.210712 2.293933 0.993073 42.589063 106.077258 0.499114 0.433125 -1.132994 0.000005 0.076048 0.000017 0.076048 -0.000007 -0.000000 0.000001 0.357422 0.376987 -0.241542 0.115880 0.125662 21.264222 22.379181 -0.000002 0.000001 19.599499 0.000770 21.813985 0.697817 10 Cu 0.000000 19.320027 13.756000 0.762929 75.783659 0.12254684E+04 0.34721221E+05 15.224606 11.897117 1.210723 2.293936 0.993073 42.589075 106.077245 0.499115 0.433124 -1.132994 0.000005 -0.076048 0.000017 0.076048 0.000007 -0.000000 -0.000001 0.357422 0.376987 -0.241542 0.115880 0.125662 21.264209 22.379166 0.000002 0.000001 19.599494 -0.000770 21.813969 0.697801 11 Cu 8.191973 13.756000 0.000000 0.762998 75.778613 0.12253870E+04 0.34718179E+05 15.223698 11.896520 1.210994 2.294031 0.993074 42.587749 106.071218 0.499142 0.433110 -1.133009 0.076086 -0.000000 -0.000012 0.076086 0.000000 0.000017 -0.000000 -0.367282 0.347663 -0.241585 0.115888 0.125697 21.262743 19.600922 0.000001 -0.000107 21.811064 -0.000000 22.376243 0.698024 12 Cu 19.320027 13.756000 0.000000 0.743847 77.035121 0.12493214E+04 0.35602955E+05 15.447127 12.062639 1.149906 2.272013 0.992798 42.949763 107.630582 0.492099 0.436759 -1.129522 -0.074568 -0.000000 -0.000010 0.074568 -0.000000 -0.000018 -0.000000 -0.350956 0.331859 -0.230788 0.110620 0.120168 21.593353 19.935650 -0.000001 0.000102 22.136017 -0.000000 22.708392 0.197795 13 H 16.752057 24.480178 22.656132 0.121232 1.150005 0.81989420E+01 0.79658881E+02 1.709720 1.595820 -0.941287 2.436661 0.998717 3.241969 8.554339 0.541238 1.164772 -0.737906 -0.012268 0.013433 0.035870 0.040219 -0.006705 -0.000723 0.000720 0.000088 0.049748 -0.014996 -0.001644 0.016640 1.792602 1.671194 -0.347585 -0.330016 1.663624 0.303506 2.042988 0.000001 14 H 18.389021 22.843214 22.625869 0.112783 1.172193 0.84519212E+01 0.82477708E+02 1.712305 1.606284 -0.884495 2.456756 0.998989 3.236988 8.470625 0.548283 1.144776 -0.743491 0.012046 -0.010385 0.032978 0.036612 -0.011609 0.000518 -0.000466 -0.000086 0.043776 -0.018905 0.004266 0.014639 1.776943 1.603236 -0.353014 0.242136 1.742810 -0.284020 1.984783 0.000000 15 H 10.759943 3.031822 22.656132 0.121252 1.149969 0.81986442E+01 0.79655583E+02 1.709721 1.595820 -0.941262 2.436687 0.998718 3.241872 8.554173 0.541221 1.164815 -0.737896 0.012276 -0.013432 0.035869 0.040221 -0.006700 0.000725 -0.000721 0.000092 0.049742 -0.014990 -0.001648 0.016638 1.792605 1.671198 -0.347584 0.330026 1.663617 -0.303510 2.043001 0.000001 16 H 9.122979 4.668786 22.625869 0.112743 1.172463 0.84543432E+01 0.82507241E+02 1.712561 1.606508 -0.884600 2.456670 0.998987 3.237383 8.471958 0.548248 1.144767 -0.743493 -0.012037 0.010374 0.032975 0.036604 -0.011612 -0.000512 0.000460 -0.000088 0.043772 -0.018908 0.004271 0.014636 1.777214 1.603473 -0.353091 -0.242189 1.743054 0.284081 1.985116 0.000001 17 H 10.759943 24.480178 4.855868 0.120560 1.151991 0.82167269E+01 0.79878428E+02 1.711952 1.597753 -0.936966 2.438196 0.998733 3.245947 8.568568 0.540784 1.165070 -0.737827 0.012381 0.013546 -0.035634 0.040082 0.006960 -0.000686 -0.000677 0.000089 0.049475 -0.015206 -0.001338 0.016544 1.795125 1.673604 0.348519 -0.330682 1.666029 -0.304132 2.045742 0.000207 18 H 9.122979 22.843214 4.886131 0.112130 1.177407 0.84997114E+01 0.83070453E+02 1.718077 1.611352 -0.887468 2.454778 0.998957 3.245458 8.502395 0.547087 1.145533 -0.743284 -0.011976 -0.010325 -0.032926 0.036526 0.011627 0.000469 0.000425 -0.000123 0.043815 -0.018930 0.004286 0.014644 1.783195 1.608709 0.355074 0.243285 1.749023 0.285394 1.991854 0.000101 19 H 16.752057 3.031822 4.855868 0.120540 1.152028 0.82170402E+01 0.79881909E+02 1.711952 1.597754 -0.936979 2.438174 0.998732 3.246049 8.568746 0.540801 1.165026 -0.737837 -0.012373 -0.013547 -0.035635 0.040080 0.006965 0.000684 0.000676 0.000085 0.049482 -0.015212 -0.001334 0.016546 1.795122 1.673600 0.348520 0.330673 1.666037 0.304129 2.045729 0.000208 20 H 18.389021 4.668786 4.886131 0.112168 1.177144 0.84973518E+01 0.83041675E+02 1.717832 1.611137 -0.887364 2.454863 0.998958 3.245072 8.501107 0.547118 1.145547 -0.743282 0.011985 0.010335 -0.032929 0.036535 0.011624 -0.000476 -0.000431 -0.000121 0.043819 -0.018928 0.004282 0.014646 1.782936 1.608483 0.355001 -0.243234 1.748791 -0.285336 1.991534 0.000103 21 H 22.656132 16.752057 24.480178 0.120843 1.151909 0.82160667E+01 0.79870781E+02 1.711879 1.597692 -0.940494 2.436689 0.998714 3.245573 8.567646 0.540790 1.165074 -0.737823 0.035708 -0.012330 0.013513 0.040121 -0.000693 0.000687 -0.006810 0.024782 -0.024969 -0.015086 -0.001519 0.016605 1.795016 2.045665 -0.330632 0.304082 1.673475 -0.348452 1.665908 0.000170 22 H 22.625869 18.389021 22.843214 0.112297 1.175970 0.84864465E+01 0.82905135E+02 1.716419 1.609890 -0.886630 2.455313 0.998965 3.243131 8.493368 0.547460 1.145244 -0.743361 0.032942 0.011989 -0.010324 0.036545 0.000480 -0.000431 -0.011636 0.021962 -0.021719 -0.018937 0.004296 0.014641 1.781407 1.989818 0.242988 -0.285033 1.607149 -0.354499 1.747256 0.000022 23 H 22.656132 10.759943 3.031822 0.120769 1.152342 0.82199856E+01 0.79918976E+02 1.712340 1.598095 -0.940725 2.436518 0.998710 3.246385 8.570531 0.540707 1.165106 -0.737812 0.035703 0.012333 -0.013495 0.040111 0.000690 -0.000679 -0.006824 0.024783 -0.024981 -0.015101 -0.001506 0.016607 1.795544 2.046240 0.330777 -0.304215 1.673990 -0.348645 1.666401 0.000171 24 H 22.625869 9.122979 4.668786 0.112305 1.176356 0.84901312E+01 0.82952492E+02 1.717004 1.610406 -0.887022 2.455131 0.998962 3.243724 8.496292 0.547273 1.145480 -0.743301 0.032925 -0.012000 0.010343 0.036538 -0.000477 0.000430 -0.011632 0.021956 -0.021724 -0.018932 0.004293 0.014639 1.782049 1.990512 -0.243077 0.285140 1.607731 -0.354735 1.747904 0.000023 25 H 4.855868 10.759943 24.480178 0.120952 1.150167 0.82003246E+01 0.79676267E+02 1.709954 1.596014 -0.937894 2.438091 0.998736 3.242531 8.556242 0.541171 1.164860 -0.737887 -0.035747 0.012343 0.013523 0.040163 -0.000710 -0.000709 0.006861 0.024728 -0.024900 -0.015118 -0.001452 0.016570 1.792894 2.043244 -0.330094 -0.303584 1.671500 0.347745 1.663939 -0.000243 26 H 4.886131 9.122979 22.843214 0.112443 1.174676 0.84746142E+01 0.82758139E+02 1.714968 1.608625 -0.885811 2.455840 0.998974 3.241017 8.485374 0.547765 1.145041 -0.743417 -0.032961 -0.012010 -0.010340 0.036574 0.000497 0.000445 0.011618 0.021955 -0.021739 -0.018919 0.004275 0.014644 1.779821 1.988077 0.242669 0.284657 1.605738 0.353935 1.745647 0.000088 27 H 4.855868 16.752057 3.031822 0.120878 1.150606 0.82042962E+01 0.79725134E+02 1.710427 1.596428 -0.938146 2.437912 0.998732 3.243348 8.559170 0.541083 1.164899 -0.737875 -0.035741 -0.012345 -0.013505 0.040152 0.000707 0.000701 0.006874 0.024729 -0.024912 -0.015133 -0.001439 0.016572 1.793435 2.043836 0.330243 0.303721 1.672027 0.347942 1.664442 -0.000243 28 H 4.886131 18.389021 4.668786 0.112452 1.175051 0.84782007E+01 0.82804210E+02 1.715536 1.609125 -0.886201 2.455659 0.998971 3.241600 8.488233 0.547583 1.145269 -0.743359 -0.032944 0.012021 0.010359 0.036566 -0.000494 -0.000444 0.011614 0.021949 -0.021745 -0.018914 0.004272 0.014641 1.780443 1.988749 -0.242754 -0.284760 1.606304 0.354164 1.746277 0.000087 29 H 24.480178 22.656132 16.752057 0.120904 1.150546 0.82037601E+01 0.79718784E+02 1.710389 1.596393 -0.938147 2.437930 0.998733 3.243197 8.558767 0.541079 1.164925 -0.737869 0.013508 0.035738 -0.012353 0.040153 0.000703 -0.006865 -0.000709 -0.024817 -0.024627 -0.015122 -0.001446 0.016568 1.793391 1.664392 0.303716 -0.347923 2.043796 -0.330243 1.671984 -0.000243 30 H 22.843214 22.625869 18.389021 0.112405 1.175269 0.84800844E+01 0.82826461E+02 1.715668 1.609239 -0.886278 2.455579 0.998970 3.241938 8.489065 0.547602 1.145176 -0.743381 -0.010346 0.032942 0.012010 0.036557 -0.000438 -0.011617 0.000489 -0.021843 -0.022053 -0.018916 0.004277 0.014639 1.780578 1.746388 -0.284799 -0.354194 1.988928 0.242787 1.606418 0.000088 31 H 3.031822 22.656132 10.759943 0.120880 1.150521 0.82034979E+01 0.79714884E+02 1.710291 1.596309 -0.938132 2.437920 0.998732 3.243211 8.558481 0.541128 1.164839 -0.737889 -0.013516 0.035741 0.012332 0.040152 -0.000704 -0.006873 0.000706 -0.024816 -0.024651 -0.015132 -0.001441 0.016572 1.793272 1.664308 -0.303680 -0.347883 2.043646 0.330191 1.671863 -0.000244 32 H 4.668786 22.625869 9.122979 0.112490 1.174660 0.84746211E+01 0.82759969E+02 1.715121 1.608760 -0.885934 2.455823 0.998974 3.240979 8.485949 0.547662 1.145232 -0.743370 0.010364 0.032952 -0.012028 0.036578 0.000451 -0.011612 -0.000503 -0.021846 -0.022050 -0.018911 0.004269 0.014642 1.779997 1.745865 0.284684 -0.354023 1.988223 -0.242689 1.605902 0.000085 33 H 24.480178 4.855868 10.759943 0.120851 1.150694 0.82050595E+01 0.79734095E+02 1.710476 1.596471 -0.938220 2.437853 0.998731 3.243533 8.559632 0.541094 1.164854 -0.737885 0.013509 -0.035739 0.012333 0.040148 -0.000701 0.006879 -0.000704 -0.024819 -0.024649 -0.015138 -0.001435 0.016573 1.793485 1.664506 -0.303734 0.347962 2.043878 -0.330250 1.672071 -0.000243 34 H 22.843214 4.886131 9.122979 0.112494 1.174817 0.84761213E+01 0.82779266E+02 1.715363 1.608972 -0.886087 2.455753 0.998973 3.241215 8.487135 0.547584 1.145332 -0.743345 -0.010371 -0.032946 -0.012032 0.036575 0.000451 0.011610 0.000502 -0.021846 -0.022046 -0.018909 0.004268 0.014641 1.780261 1.746131 0.284728 0.354119 1.988509 0.242726 1.606142 0.000087 35 H 3.031822 4.855868 16.752057 0.120934 1.150371 0.82021737E+01 0.79699276E+02 1.710202 1.596229 -0.938042 2.438003 0.998734 3.242869 8.557598 0.541113 1.164911 -0.737874 -0.013515 -0.035740 -0.012352 0.040157 0.000706 0.006860 0.000710 -0.024814 -0.024629 -0.015116 -0.001452 0.016568 1.793175 1.664192 0.303661 0.347845 2.043561 0.330183 1.671773 -0.000243 36 H 4.668786 4.886131 18.389021 0.112402 1.175125 0.84787139E+01 0.82808873E+02 1.715454 1.609051 -0.886122 2.455652 0.998971 3.241709 8.487964 0.547669 1.145093 -0.743402 0.010338 -0.032949 0.012006 0.036560 -0.000439 0.011619 -0.000489 -0.021843 -0.022058 -0.018918 0.004279 0.014640 1.780344 1.746150 -0.284762 0.354107 1.988676 -0.242756 1.606204 0.000087 37 H 10.724178 2.996057 18.611868 0.121245 1.150026 0.81991605E+01 0.79661961E+02 1.709783 1.595874 -0.941325 2.436649 0.998717 3.241985 8.554582 0.541209 1.164821 -0.737894 0.013440 -0.012269 -0.035867 0.040220 -0.006701 -0.000723 0.000723 -0.000091 0.049744 -0.014992 -0.001647 0.016639 1.792674 1.663684 -0.347609 -0.303526 1.671262 0.330041 2.043074 -0.000001 38 H 9.087214 4.633021 18.642131 0.112736 1.172528 0.84549451E+01 0.82514775E+02 1.712640 1.606577 -0.884643 2.456643 0.998987 3.237493 8.472395 0.548229 1.144784 -0.743488 -0.010369 0.012043 -0.032973 0.036603 -0.011614 0.000458 -0.000513 0.000091 0.043770 -0.018909 0.004273 0.014636 1.777302 1.743150 -0.353125 0.284102 1.603549 -0.242206 1.985207 -0.000001 39 H 16.787822 24.515943 18.611868 0.121215 1.150200 0.82007402E+01 0.79681400E+02 1.709972 1.596039 -0.941429 2.436577 0.998716 3.242308 8.555743 0.541174 1.164837 -0.737889 -0.013433 0.012269 -0.035865 0.040215 -0.006706 0.000720 -0.000722 -0.000093 0.049747 -0.014998 -0.001642 0.016639 1.792890 1.663886 -0.347689 0.303581 1.671474 -0.330102 2.043311 -0.000001 40 H 18.424786 22.878979 18.642131 0.112741 1.172669 0.84563005E+01 0.82532194E+02 1.712855 1.606767 -0.884795 2.456573 0.998986 3.237714 8.473485 0.548159 1.144872 -0.743466 0.010377 -0.012047 -0.032966 0.036600 -0.011612 -0.000458 0.000512 0.000089 0.043767 -0.018907 0.004272 0.014635 1.777538 1.743389 -0.353213 -0.284139 1.603765 0.242237 1.985461 -0.000000 41 H 10.724178 24.515943 8.900132 0.120553 1.152048 0.82172469E+01 0.79884858E+02 1.712015 1.597808 -0.937026 2.438160 0.998732 3.246060 8.568979 0.540771 1.165076 -0.737825 0.013554 0.012374 0.035632 0.040081 0.006961 0.000679 0.000684 -0.000088 0.049477 -0.015208 -0.001337 0.016544 1.795194 1.666097 0.348545 0.304148 1.673668 0.330698 2.045817 0.000206 42 H 9.087214 22.878979 8.869869 0.112124 1.177464 0.85002452E+01 0.83077128E+02 1.718144 1.611410 -0.887510 2.454751 0.998956 3.245561 8.502791 0.547071 1.145545 -0.743281 -0.010319 -0.011982 0.032924 0.036525 0.011629 -0.000423 -0.000471 0.000125 0.043813 -0.018931 0.004288 0.014643 1.783270 1.749107 0.355104 -0.285411 1.608775 -0.243299 1.991929 0.000098 43 H 16.787822 2.996057 8.900132 0.120523 1.152222 0.82188271E+01 0.79904290E+02 1.712200 1.597971 -0.937116 2.438092 0.998731 3.246388 8.570143 0.540738 1.165089 -0.737821 -0.013547 -0.012375 0.035630 0.040077 0.006967 -0.000676 -0.000683 -0.000090 0.049480 -0.015214 -0.001331 0.016545 1.795407 1.666296 0.348623 -0.304202 1.673877 -0.330757 2.046048 0.000207 44 H 18.424786 4.633021 8.869869 0.112126 1.177630 0.85018222E+01 0.83097395E+02 1.718395 1.611631 -0.887666 2.454679 0.998955 3.245808 8.504021 0.546991 1.145647 -0.743256 0.010327 0.011986 0.032917 0.036522 0.011627 0.000423 0.000470 0.000123 0.043810 -0.018929 0.004287 0.014642 1.783545 1.749383 0.355205 0.285458 1.609023 0.243338 1.992228 0.000100 45 H 2.996057 8.900132 16.787822 0.120947 1.150224 0.82008294E+01 0.79682441E+02 1.710013 1.596065 -0.937942 2.438062 0.998735 3.242616 8.556550 0.541161 1.164862 -0.737886 -0.012347 0.035744 -0.013519 0.040160 -0.000711 0.006859 -0.000707 -0.024725 -0.024899 -0.015115 -0.001453 0.016568 1.792959 1.671563 -0.330118 0.347767 2.043316 -0.303605 1.663998 0.000237 46 H 4.633021 8.869869 18.424786 0.112439 1.174738 0.84751738E+01 0.82765084E+02 1.715039 1.608686 -0.885853 2.455816 0.998974 3.241097 8.485697 0.547750 1.145052 -0.743414 0.012008 0.032959 0.010344 0.036571 0.000496 0.011617 0.000446 -0.021951 -0.021740 -0.018917 0.004275 0.014642 1.779895 1.605806 0.242685 0.353960 1.988160 0.284676 1.745720 -0.000089 47 H 24.515943 8.900132 10.724178 0.120853 1.150702 0.82051272E+01 0.79734976E+02 1.710491 1.596482 -0.938209 2.437860 0.998731 3.243536 8.559673 0.541089 1.164861 -0.737883 0.012341 0.035739 0.013501 0.040148 0.000705 0.006878 0.000699 -0.024731 -0.024908 -0.015137 -0.001435 0.016572 1.793502 1.672092 0.330259 0.347967 2.043900 0.303739 1.664515 0.000238 48 H 22.878979 8.869869 9.087214 0.112486 1.174875 0.84766404E+01 0.82785483E+02 1.715403 1.609008 -0.886144 2.455718 0.998972 3.241320 8.487428 0.547585 1.145312 -0.743349 -0.012027 0.032944 -0.010373 0.036572 -0.000499 0.011610 -0.000450 -0.021945 -0.021750 -0.018909 0.004268 0.014641 1.780303 1.606184 -0.242730 0.354131 1.988565 -0.284732 1.746161 -0.000088 49 H 24.515943 18.611868 16.787822 0.120925 1.150269 0.82012108E+01 0.79686800E+02 1.710026 1.596076 -0.937969 2.438034 0.998735 3.242728 8.556785 0.541174 1.164825 -0.737894 0.012339 -0.035745 -0.013519 0.040159 -0.000708 -0.006864 0.000707 -0.024730 -0.024896 -0.015122 -0.001449 0.016570 1.792971 1.671573 -0.330112 -0.347773 2.043320 0.303605 1.664019 0.000237 50 H 22.878979 18.642131 18.424786 0.112477 1.174485 0.84729163E+01 0.82737627E+02 1.714809 1.608485 -0.885753 2.455898 0.998975 3.240725 8.484479 0.547777 1.145071 -0.743410 -0.012017 -0.032961 0.010354 0.036579 0.000502 -0.011614 -0.000451 -0.021951 -0.021745 -0.018914 0.004271 0.014644 1.779653 1.605594 0.242639 -0.353893 1.987860 -0.284622 1.745504 -0.000088 51 H 2.996057 18.611868 10.724178 0.120871 1.150665 0.82048132E+01 0.79731449E+02 1.710487 1.596478 -0.938196 2.437882 0.998731 3.243438 8.559489 0.541074 1.164900 -0.737874 -0.012349 -0.035738 0.013501 0.040150 0.000707 -0.006873 -0.000700 -0.024726 -0.024911 -0.015130 -0.001440 0.016570 1.793500 1.672091 0.330267 -0.347964 2.043908 -0.303742 1.664502 0.000237 52 H 4.633021 18.642131 9.087214 0.112447 1.175110 0.84787317E+01 0.82810757E+02 1.715599 1.609179 -0.886247 2.455633 0.998971 3.241682 8.488539 0.547572 1.145274 -0.743358 0.012018 -0.032941 -0.010363 0.036564 -0.000493 -0.011613 0.000444 -0.021945 -0.021745 -0.018912 0.004272 0.014640 1.780509 1.606364 -0.242768 -0.354186 1.988822 0.284777 1.746341 -0.000090 53 H 8.900132 10.724178 24.515943 0.120967 1.150117 0.81998971E+01 0.79671476E+02 1.709950 1.596008 -0.937791 2.438156 0.998737 3.242437 8.556101 0.541151 1.164912 -0.737875 0.035749 0.013514 0.012358 0.040167 0.000708 0.000713 0.006859 0.024814 -0.024629 -0.015116 -0.001453 0.016568 1.792900 2.043255 0.303600 0.330117 1.663931 0.347752 1.671515 0.000237 54 H 8.869869 9.087214 22.878979 0.112418 1.174925 0.84768760E+01 0.82785940E+02 1.715218 1.608845 -0.885986 2.455733 0.998972 3.241403 8.486741 0.547724 1.145048 -0.743414 0.032955 -0.010338 -0.012003 0.036565 -0.000440 -0.000489 0.011618 0.021847 -0.022060 -0.018919 0.004277 0.014642 1.780084 1.988393 -0.284696 -0.242701 1.745883 0.354014 1.605975 -0.000089 55 H 8.900132 16.787822 2.996057 0.120913 1.150266 0.82012132E+01 0.79686993E+02 1.710039 1.596088 -0.937878 2.438074 0.998735 3.242776 8.556978 0.541165 1.164841 -0.737890 0.035751 -0.013515 -0.012337 0.040162 -0.000706 -0.000708 0.006873 0.024817 -0.024652 -0.015131 -0.001442 0.016573 1.792998 2.043341 -0.303619 -0.330125 1.664047 0.347791 1.671605 0.000236 56 H 8.869869 18.424786 4.633021 0.112507 1.174461 0.84728050E+01 0.82737335E+02 1.714891 1.608559 -0.885797 2.455905 0.998975 3.240673 8.484741 0.547714 1.145191 -0.743381 0.032959 0.010364 0.012025 0.036583 0.000452 0.000503 0.011611 0.021850 -0.022052 -0.018912 0.004267 0.014645 1.779743 1.987946 0.284619 0.242635 1.745603 0.353931 1.605678 -0.000091 57 H 18.611868 10.724178 2.996057 0.120770 1.152356 0.82201701E+01 0.79921074E+02 1.712345 1.598110 -0.940560 2.436615 0.998710 3.246352 8.570410 0.540707 1.165102 -0.737814 -0.035722 0.013478 -0.012298 0.040112 -0.000687 0.000690 -0.006822 0.024873 -0.024703 -0.015098 -0.001508 0.016606 1.795515 2.046254 -0.304223 0.330780 1.666361 -0.348590 1.673930 0.000024 58 H 18.642131 9.087214 4.633021 0.112340 1.175749 0.84845487E+01 0.82883078E+02 1.716318 1.609805 -0.886490 2.455425 0.998967 3.242793 8.492677 0.547419 1.145379 -0.743329 -0.032941 -0.010343 0.011998 0.036552 0.000438 -0.000485 -0.011631 0.021841 -0.022071 -0.018931 0.004290 0.014640 1.781300 1.989652 0.284988 -0.242948 1.747183 -0.354486 1.607064 0.000071 59 H 18.611868 16.787822 24.515943 0.120823 1.152210 0.82188894E+01 0.79906016E+02 1.712264 1.598037 -0.940494 2.436689 0.998712 3.246017 8.569563 0.540689 1.165177 -0.737798 -0.035720 -0.013477 0.012318 0.040116 0.000689 -0.000695 -0.006808 0.024870 -0.024681 -0.015083 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22.843214 22.625869 0.112743 1.172460 0.84543170E+01 0.82506897E+02 1.712556 1.606503 -0.884600 2.456670 0.998987 3.237381 8.471940 0.548250 1.144764 -0.743493 -0.012037 -0.010375 0.032975 0.036604 0.011612 -0.000512 -0.000460 -0.000088 0.043772 -0.018908 0.004271 0.014636 1.777209 1.603468 0.353089 -0.242188 1.743049 -0.284080 1.985109 0.000001 69 H 4.855868 10.759943 3.031822 0.120878 1.150604 0.82042775E+01 0.79724899E+02 1.710424 1.596425 -0.938145 2.437913 0.998732 3.243346 8.559159 0.541084 1.164898 -0.737875 -0.035741 0.012345 -0.013505 0.040152 -0.000707 0.000701 -0.006874 0.024729 -0.024912 -0.015133 -0.001439 0.016572 1.793432 2.043832 -0.330242 0.303720 1.672024 -0.347941 1.664440 -0.000243 70 H 4.886131 9.122979 4.668786 0.112451 1.175058 0.84782636E+01 0.82805017E+02 1.715547 1.609135 -0.886203 2.455658 0.998971 3.241607 8.488274 0.547580 1.145273 -0.743358 -0.032944 -0.012021 0.010359 0.036566 0.000494 -0.000443 -0.011614 0.021949 -0.021745 -0.018914 0.004272 0.014641 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16.752057 0.120905 1.150545 0.82037496E+01 0.79718664E+02 1.710389 1.596392 -0.938143 2.437932 0.998733 3.243194 8.558761 0.541078 1.164926 -0.737869 0.013508 -0.035738 -0.012353 0.040153 -0.000703 -0.006865 0.000709 -0.024817 -0.024627 -0.015122 -0.001446 0.016568 1.793390 1.664392 -0.303716 -0.347924 2.043796 0.330243 1.671984 -0.000242 80 H 22.843214 4.886131 18.389021 0.112405 1.175275 0.84801484E+01 0.82827302E+02 1.715681 1.609251 -0.886276 2.455580 0.998970 3.241942 8.489107 0.547597 1.145184 -0.743379 -0.010346 -0.032942 0.012010 0.036557 0.000438 -0.011617 -0.000488 -0.021843 -0.022053 -0.018916 0.004277 0.014639 1.780592 1.746402 0.284803 -0.354199 1.988945 -0.242789 1.606431 0.000088 81 H 3.031822 22.656132 16.752057 0.120933 1.150372 0.82021860E+01 0.79699412E+02 1.710202 1.596229 -0.938046 2.438001 0.998734 3.242873 8.557605 0.541114 1.164909 -0.737874 -0.013515 0.035740 -0.012352 0.040157 -0.000706 0.006860 -0.000710 -0.024814 -0.024629 -0.015116 -0.001452 0.016568 1.793175 1.664192 -0.303661 0.347844 2.043561 -0.330183 1.671773 -0.000243 82 H 4.668786 22.625869 18.389021 0.112401 1.175118 0.84786484E+01 0.82808011E+02 1.715440 1.609039 -0.886124 2.455650 0.998971 3.241705 8.487921 0.547675 1.145085 -0.743404 0.010338 0.032948 0.012006 0.036560 0.000439 0.011619 0.000489 -0.021843 -0.022058 -0.018918 0.004278 0.014640 1.780329 1.746136 0.284759 0.354102 1.988659 0.242753 1.606192 0.000086 83 H 24.480178 22.656132 10.759943 0.120850 1.150696 0.82050730E+01 0.79734246E+02 1.710476 1.596471 -0.938224 2.437851 0.998731 3.243537 8.559639 0.541094 1.164852 -0.737885 0.013509 0.035739 0.012333 0.040148 0.000701 0.006879 0.000704 -0.024819 -0.024649 -0.015138 -0.001435 0.016573 1.793485 1.664506 0.303734 0.347961 2.043879 0.330250 1.672071 -0.000244 84 H 22.843214 22.625869 9.122979 0.112494 1.174810 0.84760581E+01 0.82778436E+02 1.715350 1.608961 -0.886089 2.455751 0.998973 3.241211 8.487094 0.547589 1.145324 -0.743347 -0.010371 0.032946 -0.012032 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0.120770 1.152356 0.82201759E+01 0.79921141E+02 1.712346 1.598110 -0.940561 2.436615 0.998710 3.246353 8.570412 0.540707 1.165101 -0.737814 -0.035722 -0.013478 -0.012298 0.040112 0.000687 0.000690 0.006822 0.024873 -0.024703 -0.015099 -0.001508 0.016606 1.795515 2.046255 0.304223 0.330780 1.666361 0.348591 1.673930 0.000024 102 H 18.642131 18.424786 4.633021 0.112341 1.175745 0.84845099E+01 0.82882576E+02 1.716311 1.609799 -0.886490 2.455425 0.998967 3.242790 8.492653 0.547422 1.145375 -0.743330 -0.032941 0.010343 0.011998 0.036552 -0.000438 -0.000485 0.011631 0.021841 -0.022071 -0.018931 0.004290 0.014640 1.781292 1.989643 -0.284986 -0.242946 1.747175 0.354483 1.607057 0.000070 103 H 18.611868 10.724178 24.515943 0.120824 1.152209 0.82188850E+01 0.79905968E+02 1.712264 1.598037 -0.940494 2.436689 0.998712 3.246016 8.569562 0.540689 1.165177 -0.737797 -0.035720 0.013477 0.012318 0.040116 -0.000689 -0.000695 0.006808 0.024870 -0.024681 -0.015083 -0.001519 0.016602 1.795427 2.046179 -0.304206 -0.330774 1.666253 0.348555 1.673848 0.000025 104 H 18.642131 9.087214 22.878979 0.112252 1.176212 0.84886154E+01 0.82931622E+02 1.716641 1.610087 -0.886682 2.455251 0.998964 3.243526 8.494674 0.547431 1.145232 -0.743363 -0.032937 -0.010317 -0.011976 0.036534 0.000426 0.000472 0.011638 0.021838 -0.022078 -0.018937 0.004299 0.014638 1.781636 1.990093 0.285064 0.243013 1.747459 0.354567 1.607357 0.000072 105 H 8.900132 16.787822 24.515943 0.120966 1.150117 0.81999024E+01 0.79671540E+02 1.709950 1.596009 -0.937792 2.438155 0.998737 3.242438 8.556104 0.541151 1.164912 -0.737875 0.035749 -0.013514 0.012358 0.040167 -0.000708 0.000713 -0.006859 0.024815 -0.024629 -0.015116 -0.001453 0.016568 1.792901 2.043257 -0.303600 0.330117 1.663932 -0.347752 1.671516 0.000236 106 H 8.869869 18.424786 22.878979 0.112418 1.174921 0.84768377E+01 0.82785443E+02 1.715211 1.608838 -0.885986 2.455733 0.998972 3.241400 8.486717 0.547726 1.145044 -0.743415 0.032955 0.010339 -0.012003 0.036565 0.000440 -0.000489 -0.011618 0.021848 -0.022060 -0.018919 0.004276 0.014642 1.780076 1.988384 0.284695 -0.242699 1.745875 -0.354011 1.605969 -0.000090 107 H 8.900132 10.724178 2.996057 0.120913 1.150266 0.82012069E+01 0.79686918E+02 1.710038 1.596087 -0.937877 2.438074 0.998735 3.242775 8.556975 0.541165 1.164841 -0.737890 0.035751 0.013515 -0.012337 0.040162 0.000706 -0.000708 -0.006872 0.024817 -0.024652 -0.015131 -0.001442 0.016573 1.792997 2.043340 0.303619 -0.330125 1.664046 -0.347790 1.671604 0.000237 108 H 8.869869 9.087214 4.633021 0.112507 1.174466 0.84728467E+01 0.82737880E+02 1.714899 1.608566 -0.885796 2.455905 0.998975 3.240676 8.484768 0.547711 1.145195 -0.743380 0.032959 -0.010364 0.012025 0.036583 -0.000453 0.000503 -0.011612 0.021850 -0.022052 -0.018912 0.004267 0.014645 1.779751 1.987957 -0.284621 0.242637 1.745612 -0.353934 1.605686 -0.000090 109 H 18.972275 20.634000 22.295725 0.124227 1.178873 0.87893485E+01 0.87709909E+02 1.795306 1.696448 -1.186934 2.323329 0.996045 3.468403 9.563040 0.499872 1.227879 -0.721451 -0.025704 -0.000037 0.025761 0.036391 -0.004452 -0.009134 -0.004424 0.007554 0.007598 -0.012153 0.000497 0.011656 1.865924 1.875979 -0.188835 -0.392152 1.845746 -0.188917 1.876047 0.000003 110 H 8.539725 6.878000 22.295725 0.124225 1.178752 0.87880426E+01 0.87692057E+02 1.795059 1.696226 -1.186709 2.323432 0.996048 3.468010 9.561137 0.499956 1.227740 -0.721484 0.025721 0.000022 0.025750 0.036396 -0.004446 0.009139 0.004432 0.007561 0.007582 -0.012157 0.000496 0.011661 1.865650 1.875761 -0.188781 0.392119 1.845400 0.188823 1.875789 -0.000003 111 H 8.539725 20.634000 5.216275 0.124226 1.179114 0.87920546E+01 0.87747744E+02 1.795880 1.696963 -1.187408 2.323109 0.996038 3.469304 9.567567 0.499660 1.228247 -0.721363 0.025750 0.000023 -0.025707 0.036386 0.004429 -0.009125 0.004447 0.007576 0.007538 -0.012148 0.000500 0.011647 1.866566 1.876616 0.189055 -0.392272 1.846516 0.189002 1.876567 0.000001 112 H 18.972275 6.878000 5.216275 0.124230 1.179231 0.87933241E+01 0.87765153E+02 1.796123 1.697182 -1.187630 2.323007 0.996035 3.469692 9.569455 0.499577 1.228386 -0.721330 -0.025733 -0.000008 -0.025718 0.036381 0.004434 0.009121 -0.004439 0.007570 0.007554 -0.012144 0.000501 0.011643 1.866837 1.876830 0.189108 0.392304 1.846858 -0.189095 1.876822 0.000006 113 H 22.295725 18.972275 20.634000 0.124284 1.178689 0.87878978E+01 0.87694279E+02 1.795342 1.696485 -1.186984 2.323370 0.996045 3.468260 9.563461 0.499774 1.228136 -0.721393 0.025720 -0.025746 0.000016 0.036392 -0.009119 -0.004432 -0.004419 -0.000008 -0.015147 -0.012128 0.000484 0.011644 1.865961 1.875992 -0.392116 -0.188890 1.876027 -0.188931 1.845864 -0.000001 114 H 22.295725 8.539725 6.878000 0.124135 1.179701 0.87975018E+01 0.87815443E+02 1.796420 1.697438 -1.187738 2.322853 0.996032 3.470391 9.571198 0.499614 1.228174 -0.721376 0.025708 0.025734 -0.000016 0.036375 0.009139 0.004461 -0.004448 -0.000008 -0.015094 -0.012177 0.000523 0.011654 1.867171 1.877183 0.392451 0.189112 1.877218 -0.189153 1.847113 -0.000004 115 H 5.216275 8.539725 20.634000 0.124282 1.178561 0.87865210E+01 0.87675444E+02 1.795079 1.696249 -1.186768 2.323469 0.996048 3.467854 9.561472 0.499863 1.227987 -0.721428 -0.025738 0.025735 0.000001 0.036397 -0.009124 0.004426 0.004426 0.000003 -0.015151 -0.012132 0.000483 0.011649 1.865668 1.875755 -0.392079 0.188832 1.875751 0.188834 1.845498 -0.000000 116 H 5.216275 18.972275 6.878000 0.124133 1.179572 0.87960997E+01 0.87796208E+02 1.796149 1.697194 -1.187525 2.322951 0.996035 3.469978 9.569154 0.499708 1.228017 -0.721413 -0.025726 -0.025723 -0.000001 0.036380 0.009143 -0.004455 0.004455 0.000003 -0.015099 -0.012181 0.000521 0.011659 1.866868 1.876935 0.392411 -0.189052 1.876932 0.189053 1.846736 -0.000003 117 H 20.634000 22.295725 18.972275 0.124150 1.179325 0.87935102E+01 0.87761329E+02 1.795699 1.696793 -1.187146 2.323147 0.996041 3.469192 9.565578 0.499849 1.227797 -0.721467 0.000020 0.025712 -0.025744 0.036385 -0.004458 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0.87893364E+01 0.87709766E+02 1.795305 1.696447 -1.186933 2.323329 0.996045 3.468401 9.563036 0.499872 1.227880 -0.721450 -0.025704 0.000037 0.025761 0.036391 0.004452 -0.009134 0.004424 0.007554 0.007598 -0.012153 0.000497 0.011656 1.865924 1.875978 0.188835 -0.392152 1.845746 0.188917 1.876047 0.000003 124 H 8.539725 20.634000 22.295725 0.124224 1.178753 0.87880519E+01 0.87692170E+02 1.795060 1.696227 -1.186710 2.323432 0.996048 3.468011 9.561140 0.499956 1.227740 -0.721484 0.025721 -0.000022 0.025750 0.036396 0.004446 0.009139 -0.004432 0.007561 0.007582 -0.012157 0.000496 0.011661 1.865651 1.875762 0.188781 0.392120 1.845401 -0.188823 1.875790 -0.000003 125 H 5.216275 8.539725 6.878000 0.124133 1.179572 0.87961062E+01 0.87796335E+02 1.796153 1.697199 -1.187524 2.322952 0.996035 3.469980 9.569179 0.499705 1.228022 -0.721412 -0.025726 0.025723 -0.000001 0.036380 -0.009143 -0.004456 -0.004455 0.000003 -0.015098 -0.012181 0.000521 0.011659 1.866873 1.876940 -0.392413 -0.189053 1.876937 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17.083301 24.162689 21.847279 -0.106322 36.858618 0.42449890E+03 0.99303021E+04 9.718116 6.904566 -0.021658 1.961556 0.999623 29.357183 84.456548 0.621717 0.421141 -1.060168 0.016296 -0.008550 -0.013298 0.022705 0.000760 -0.009376 0.014543 0.000651 0.077558 -0.020248 -0.012100 0.032348 13.194310 14.609004 -9.578250 0.178375 14.957117 -0.374482 10.016809 -0.000005 182 C 18.064654 23.181611 21.822243 -0.148583 37.683630 0.42631940E+03 0.99871533E+04 9.859952 6.908860 0.089037 1.995967 0.999712 29.640948 85.434112 0.622717 0.419864 -1.060592 -0.015823 0.019496 -0.008879 0.026632 -0.007189 0.016878 -0.015807 -0.014141 0.090644 -0.027545 -0.013651 0.041196 13.628611 15.145544 -10.162663 -1.239497 15.709859 0.920800 10.030431 0.000002 183 C 10.428699 3.349311 21.847279 -0.106288 36.856059 0.42446608E+03 0.99293349E+04 9.717692 6.904318 -0.021615 1.961594 0.999623 29.355768 84.451429 0.621726 0.421143 -1.060167 -0.016267 0.008567 -0.013292 0.022687 0.000781 0.009377 -0.014538 0.000685 0.077434 -0.020255 -0.012053 0.032308 13.193467 14.608244 -9.577433 -0.178275 14.955769 0.374380 10.016389 -0.000005 184 C 9.447346 4.330389 21.822243 -0.148610 37.684170 0.42633202E+03 0.99875173E+04 9.859903 6.908871 0.089103 1.995966 0.999713 29.641980 85.437226 0.622729 0.419853 -1.060599 0.015841 -0.019512 -0.008887 0.026658 -0.007195 -0.016869 0.015803 -0.014119 0.090739 -0.027546 -0.013666 0.041213 13.628205 15.145242 -10.162022 1.239669 15.708736 -0.920920 10.030635 -0.000000 185 C 10.428699 24.162689 5.664721 -0.105735 36.889963 0.42473137E+03 0.99380888E+04 9.726724 6.908370 -0.024423 1.960629 0.999619 29.367444 84.523517 0.621226 0.421374 -1.059916 -0.015470 -0.007719 0.013939 0.022208 0.001023 -0.009210 -0.014337 0.000611 0.076409 -0.018616 -0.013455 0.032070 13.210629 14.629296 9.594321 0.177455 14.977511 0.373697 10.025079 0.000346 186 C 9.447346 23.181611 5.689757 -0.149555 37.773112 0.42734264E+03 0.10018238E+05 9.876730 6.917786 0.087633 1.994911 0.999714 29.688675 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0.032132 13.212078 10.025557 -0.177833 0.374070 14.631490 -9.595934 14.979187 -0.000121 192 C 21.822243 9.447346 4.330389 -0.149318 37.755490 0.42710671E+03 0.10011148E+05 9.873753 6.915858 0.087758 1.995097 0.999714 29.677910 85.590462 0.622260 0.419940 -1.060445 -0.009113 0.015724 -0.019418 0.026596 -0.016998 0.015969 -0.007263 0.052928 -0.024543 -0.027774 -0.013838 0.041612 13.652902 10.045130 1.240857 -0.921522 15.174613 -10.185036 15.738963 0.000151 193 C 5.664721 10.428699 24.162689 -0.105827 36.859778 0.42444337E+03 0.99289842E+04 9.719605 6.904925 -0.022528 1.961348 0.999621 29.354440 84.457082 0.621572 0.421240 -1.060073 0.013644 -0.015861 -0.008016 0.022405 -0.009282 -0.014447 0.000287 0.038053 -0.039280 -0.019256 -0.012898 0.032155 13.197694 10.018035 0.178051 0.374161 14.613330 9.581958 14.961718 0.000779 194 C 5.689757 9.447346 23.181611 -0.149104 37.725341 0.42682542E+03 0.10002420E+05 9.867377 6.913070 0.088519 1.995483 0.999714 29.664511 85.529088 0.622484 0.419878 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0.99298435E+04 9.717991 6.904471 -0.021672 1.961567 0.999623 29.356486 84.454423 0.621716 0.421145 -1.060164 -0.008519 0.016314 0.013295 0.022704 0.000774 -0.014550 0.009369 -0.000673 0.077446 -0.020253 -0.012063 0.032316 13.193998 14.956560 -9.577948 0.374436 14.608784 -0.178324 10.016651 0.000004 206 C 9.425611 4.308654 19.445757 -0.148621 37.685427 0.42634474E+03 0.99879084E+04 9.860162 6.908995 0.089066 1.995947 0.999713 29.642563 85.439817 0.622719 0.419856 -1.060596 0.019549 -0.015800 0.008890 0.026662 -0.007202 0.015796 -0.016882 0.014141 0.090737 -0.027564 -0.013652 0.041216 13.628685 15.709527 -10.162515 -0.920893 15.145699 1.239622 10.030828 0.000001 207 C 17.105311 24.184699 19.420721 -0.106358 36.862561 0.42453801E+03 0.99315014E+04 9.718932 6.904939 -0.021791 1.961495 0.999623 29.358945 84.464375 0.621689 0.421148 -1.060158 0.008545 -0.016294 0.013309 0.022708 0.000750 0.014555 -0.009382 -0.000696 0.077561 -0.020257 -0.012100 0.032357 13.195794 14.958580 -9.579716 -0.374253 14.611257 0.178141 10.017545 0.000004 208 C 18.086389 23.203346 19.445757 -0.148636 37.688791 0.42637085E+03 0.99887491E+04 9.861015 6.909352 0.088878 1.995888 0.999712 29.643597 85.445910 0.622679 0.419873 -1.060576 -0.019517 0.015799 0.008889 0.026638 -0.007211 -0.015803 0.016884 0.014122 0.090647 -0.027546 -0.013655 0.041201 13.630595 15.711695 -10.164495 0.921279 15.148399 -1.240092 10.031691 0.000004 209 C 10.406689 24.184699 8.091279 -0.105751 36.891488 0.42474821E+03 0.99385975E+04 9.727023 6.908524 -0.024480 1.960602 0.999619 29.368163 84.526523 0.621216 0.421376 -1.059913 -0.007670 -0.015517 -0.013941 0.022226 0.001030 0.014349 0.009203 -0.000599 0.076421 -0.018614 -0.013465 0.032079 13.211159 14.978300 9.594833 -0.373748 14.629833 -0.177497 10.025343 0.000344 210 C 9.425611 23.203346 8.066243 -0.149566 37.774410 0.42735594E+03 0.10018646E+05 9.876996 6.917916 0.087594 1.994892 0.999714 29.689267 85.635750 0.622149 0.419945 -1.060421 0.019375 0.015613 -0.009203 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14.968052 -0.000821 216 C 23.203346 8.066243 9.425611 -0.149109 37.732908 0.42687228E+03 0.10003997E+05 9.869499 6.913889 0.087991 1.995342 0.999712 29.665999 85.541133 0.622375 0.419931 -1.060480 0.015688 -0.009033 0.019341 0.026491 -0.016980 0.007194 -0.015935 -0.052650 -0.024336 -0.027659 -0.013786 0.041444 13.645120 15.165009 1.240686 10.177506 10.040862 0.921530 15.729488 -0.000454 217 C 24.184699 19.420721 17.105311 -0.105853 36.861802 0.42446876E+03 0.99297352E+04 9.719928 6.905104 -0.022560 1.961316 0.999621 29.355658 84.461483 0.621567 0.421236 -1.060074 -0.015864 0.013656 0.008019 0.022416 -0.009289 -0.000298 0.014447 -0.038109 -0.039284 -0.019253 -0.012930 0.032182 13.198431 14.614098 0.178027 -9.582724 10.018290 -0.374144 14.962904 -0.000817 218 C 23.203346 19.445757 18.086389 -0.149071 37.724244 0.42680520E+03 0.10001834E+05 9.867313 6.912979 0.088464 1.995491 0.999713 29.663296 85.525274 0.622478 0.419887 -1.060530 0.015689 0.009034 -0.019422 0.026551 0.016975 -0.007171 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C 8.066243 18.086389 4.308654 -0.149071 37.726870 0.42682145E+03 0.10002383E+05 9.868085 6.913286 0.088265 1.995442 0.999713 29.663646 85.529045 0.622436 0.419908 -1.060508 -0.009022 -0.019389 -0.015679 0.026517 0.015919 0.016977 0.007184 0.038533 -0.066931 -0.027692 -0.013770 0.041462 13.642130 10.039431 -0.921157 -1.240154 15.726191 10.174479 15.160769 -0.000460 225 C 19.420721 10.406689 3.327301 -0.106339 36.899560 0.42489513E+03 0.99427302E+04 9.727416 6.909069 -0.024115 1.960615 0.999620 29.374950 84.544436 0.621289 0.421297 -1.059980 0.013603 -0.008105 0.015932 0.022463 -0.014430 0.009263 -0.000120 0.038811 -0.037629 -0.019392 -0.012811 0.032203 13.210985 10.025987 0.374151 -0.177873 14.977942 -9.594176 14.629026 0.000354 226 C 19.445757 9.425611 4.308654 -0.149196 37.747217 0.42701634E+03 0.10008406E+05 9.872177 6.915081 0.087875 1.995185 0.999714 29.673709 85.573057 0.622307 0.419934 -1.060458 0.009091 0.019449 -0.015735 0.026618 0.015952 -0.016987 -0.007209 0.038698 -0.067180 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5.689757 -0.149528 37.772655 0.42733085E+03 0.10017900E+05 9.876796 6.917783 0.087567 1.994912 0.999714 29.687684 85.630214 0.622147 0.419953 -1.060417 -0.015636 0.019321 0.009192 0.026501 -0.007183 -0.017057 0.016041 -0.014238 0.092000 -0.027838 -0.013914 0.041752 13.657031 15.178177 -10.187986 1.240617 15.744200 -0.921216 10.048716 0.000607 233 C 17.083301 3.349311 21.847279 -0.106322 36.858619 0.42449888E+03 0.99303017E+04 9.718117 6.904567 -0.021657 1.961557 0.999623 29.357179 84.456543 0.621717 0.421141 -1.060168 0.016296 0.008550 -0.013298 0.022705 -0.000760 -0.009376 -0.014543 0.000651 0.077557 -0.020248 -0.012100 0.032348 13.194313 14.609009 9.578254 0.178375 14.957122 0.374482 10.016809 0.000006 234 C 18.064654 4.330389 21.822243 -0.148583 37.683639 0.42631946E+03 0.99871557E+04 9.859955 6.908861 0.089037 1.995968 0.999712 29.640952 85.434144 0.622717 0.419864 -1.060592 -0.015823 -0.019496 -0.008879 0.026632 0.007189 0.016878 0.015807 -0.014142 0.090645 -0.027545 -0.013651 0.041196 13.628616 15.145549 10.162667 -1.239497 15.709863 -0.920800 10.030436 0.000007 235 C 10.428699 24.162689 21.847279 -0.106288 36.856057 0.42446610E+03 0.99293356E+04 9.717690 6.904317 -0.021616 1.961593 0.999623 29.355772 84.451435 0.621726 0.421143 -1.060167 -0.016267 -0.008567 -0.013292 0.022687 -0.000781 0.009377 0.014538 0.000685 0.077435 -0.020255 -0.012053 0.032308 13.193463 14.608238 9.577429 -0.178274 14.955764 -0.374379 10.016388 0.000005 236 C 9.447346 23.181611 21.822243 -0.148610 37.684163 0.42633200E+03 0.99875160E+04 9.859900 6.908870 0.089103 1.995966 0.999713 29.641976 85.437191 0.622729 0.419853 -1.060599 0.015841 0.019512 -0.008887 0.026658 0.007195 -0.016869 -0.015803 -0.014119 0.090738 -0.027546 -0.013666 0.041213 13.628200 15.145239 10.162019 1.239670 15.708733 0.920922 10.030630 0.000003 237 C 5.664721 10.428699 3.349311 -0.105960 36.872384 0.42458250E+03 0.99331739E+04 9.722001 6.906117 -0.022835 1.961165 0.999621 29.360634 84.482241 0.621503 0.421247 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0.052013 510 O 1.384129 19.509860 15.138753 -0.527506 38.180904 0.54474773E+03 0.13162589E+05 9.138832 7.254156 0.209031 2.107099 0.998629 27.784723 73.659114 0.699762 0.362251 -1.134355 0.000133 0.023481 -0.006658 0.024407 0.039067 -0.031991 0.040458 0.030168 0.018275 -0.076880 0.035437 0.041443 11.784033 11.883563 3.953793 5.646702 11.709037 3.765164 11.759498 0.051885 511 O 1.384129 8.002140 12.373247 -0.527493 38.181615 0.54474735E+03 0.13162588E+05 9.139031 7.254183 0.208925 2.107075 0.998628 27.784500 73.658735 0.699756 0.362254 -1.134351 0.000137 -0.023472 0.006531 0.024364 -0.039039 0.031928 0.040421 0.030173 0.018431 -0.076806 0.035421 0.041384 11.784840 11.885076 -3.954272 -5.647737 11.709051 3.765658 11.760393 0.051976 512 O 26.127871 8.002140 15.138753 -0.527488 38.179352 0.54471740E+03 0.13161658E+05 9.138569 7.253926 0.209055 2.107118 0.998628 27.784096 73.656639 0.699778 0.362248 -1.134358 -0.000186 -0.023469 -0.006658 0.024396 0.039048 0.031966 -0.040450 0.030184 0.018229 -0.076848 0.035426 0.041422 11.783763 11.883264 3.953679 -5.646697 11.708586 -3.765118 11.759439 0.051923 513 O 19.509860 15.138753 1.384129 -0.523658 38.054145 0.54254878E+03 0.13096009E+05 9.117322 7.238054 0.210870 2.108507 0.998608 27.733599 73.482233 0.700761 0.362106 -1.134485 0.024350 -0.007613 -0.000802 0.025525 0.039966 0.038574 -0.030615 -0.024266 0.036133 -0.075477 0.035302 0.040176 11.754211 11.678741 3.755157 3.943437 11.730058 5.631214 11.853834 0.011479 514 O 19.509860 12.373247 26.127871 -0.523711 38.057843 0.54262190E+03 0.13098247E+05 9.117936 7.238600 0.210814 2.108459 0.998609 27.735178 73.488332 0.700724 0.362112 -1.134478 0.024377 0.007615 0.000934 0.025556 -0.039989 -0.038623 -0.030681 -0.024300 0.036017 -0.075559 0.035332 0.040227 11.754796 11.679770 -3.755219 -3.943632 11.730154 5.631189 11.854465 0.011454 515 O 8.002140 15.138753 26.127871 -0.527447 38.178953 0.54471047E+03 0.13161459E+05 9.138563 7.253932 0.208945 2.107089 0.998628 27.783765 73.655847 0.699770 0.362253 -1.134353 -0.023443 -0.006599 -0.000088 0.024354 -0.040451 0.039070 0.031988 -0.024234 0.036014 -0.076872 0.035445 0.041427 11.783765 11.709460 -3.765392 3.954054 11.758651 -5.646345 11.883184 0.051904 516 O 8.002140 12.373247 1.384129 -0.527401 38.175511 0.54464146E+03 0.13159343E+05 9.137988 7.253413 0.209003 2.107136 0.998627 27.782292 73.650110 0.699805 0.362247 -1.134361 -0.023416 0.006599 0.000221 0.024329 0.040430 -0.039023 0.031925 -0.024199 0.036131 -0.076793 0.035418 0.041376 11.783241 11.708481 3.765354 -3.953881 11.758628 -5.646412 11.882615 0.051997 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.017919 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 2948986 The rms potential error without charges in kcal/mol is= 4.27673 The rms potential error with partial charges in kcal/mol is= 0.62969 The RRMSE value at monopole order= 0.14724 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63529 The RRMSE value at monopole order with cloud penetration is= 0.14854 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22270 The RRMSE value at dipole order= 0.05207 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21446 The RRMSE value at dipole order with cloud penetration= 0.05015 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.