352 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.075100 0.000000 0.000000 }, { 0.000000 18.970500 0.000000 }, { 0.000000 0.000000 19.478300 }] Co 7.815488 15.419033 16.320283 1.003355 Co 1.777938 13.036717 3.158017 1.002870 Co 4.259612 3.551467 6.581133 1.003169 Co 10.297162 5.933783 12.897167 1.002947 Co 4.259612 3.551467 3.158017 1.002829 Co 10.297162 5.933783 16.320283 1.003040 Co 7.815488 15.419033 12.897167 1.002577 Co 1.777938 13.036717 6.581133 1.002972 Co 4.918309 12.434783 4.869575 0.968744 Co 10.955859 16.020967 14.608725 0.968809 Co 7.156791 6.535717 14.608725 0.968666 Co 1.119241 2.949533 4.869575 0.968730 H 6.758433 12.308060 0.779132 0.128533 H 7.840362 13.101027 18.350506 0.093198 H 5.497793 16.244439 18.210263 0.095448 H 4.249228 15.470443 0.525914 0.123239 H 4.185230 7.846199 6.795979 0.128899 H 4.491937 10.151115 6.731700 0.078630 H 9.680608 13.596157 6.540813 0.126841 H 7.346491 13.563907 6.523283 0.086254 H 7.981641 0.257999 17.386331 0.052271 H 8.293179 18.674560 15.952728 0.045538 H 5.611299 0.049323 16.591616 0.105929 H 6.347880 0.201087 15.175544 0.107493 H 7.117064 2.274563 15.656658 0.096951 H 7.051858 2.031741 17.240243 0.075763 H 5.308214 3.486778 16.597459 0.141107 H 4.752759 2.392180 15.570953 0.139632 H 4.676686 2.122799 17.146747 0.131654 H 8.759278 17.460448 16.950017 0.374386 H 0.720883 16.147690 18.699168 0.128507 H 1.802812 15.354723 1.127794 0.093183 H 11.535343 12.211311 1.268037 0.095435 H 10.286778 12.985307 18.952386 0.123230 H 10.222780 1.639051 12.682321 0.128897 H 10.529487 18.304635 12.746600 0.078634 H 3.643058 14.859593 12.937487 0.126838 H 1.308941 14.891842 12.955017 0.086244 H 1.944091 9.227251 2.091969 0.052264 H 2.255629 9.781190 3.525572 0.045535 H 11.648849 9.435927 2.886684 0.105933 H 0.310330 9.284163 4.302756 0.107495 H 1.079514 7.210687 3.821642 0.096954 H 1.014308 7.453509 2.238057 0.075762 H 11.345764 5.998472 2.880841 0.141110 H 10.790309 7.093070 3.907347 0.139644 H 10.714236 7.362451 2.331553 0.131681 H 2.721728 10.995302 2.528283 0.374394 H 5.316667 6.662440 10.518282 0.128496 H 4.234738 5.869473 8.611356 0.093188 H 6.577307 2.726061 8.471113 0.095437 H 7.825872 3.500057 10.265064 0.123234 H 7.889870 11.124301 16.535129 0.128891 H 7.583163 8.819385 16.470850 0.078630 H 2.394492 5.374343 16.279963 0.126821 H 4.728609 5.406592 16.262433 0.086247 H 4.093459 18.712501 7.647181 0.052264 H 3.781921 0.295940 6.213578 0.045529 H 6.463801 18.921177 6.852466 0.105929 H 5.727220 18.769413 5.436394 0.107487 H 4.958036 16.695937 5.917508 0.096948 H 5.023242 16.938759 7.501093 0.075770 H 6.766886 15.483722 6.858309 0.141111 H 7.322341 16.578320 5.831803 0.139643 H 7.398414 16.847701 7.407597 0.131669 H 3.315822 1.510052 7.210867 0.374393 H 11.354217 2.822810 8.960018 0.128492 H 10.272288 3.615777 10.866944 0.093179 H 0.539757 6.759189 11.007187 0.095427 H 1.788322 5.985193 9.213236 0.123226 H 1.852320 17.331449 2.943171 0.128894 H 1.545613 0.665865 3.007450 0.078633 H 8.432042 4.110907 3.198337 0.126826 H 10.766159 4.078658 3.215867 0.086241 H 10.131009 9.743249 11.831119 0.052269 H 9.819471 9.189310 13.264722 0.045531 H 0.426251 9.534573 12.625834 0.105933 H 11.764770 9.686337 14.041906 0.107489 H 10.995586 11.759813 13.560792 0.096945 H 11.060792 11.516991 11.977207 0.075767 H 0.729336 12.972028 12.619991 0.141104 H 1.284791 11.877430 13.646497 0.139632 H 1.360864 11.608049 12.070703 0.131661 H 9.353372 7.975198 12.267433 0.374400 H 5.316667 6.662440 18.699168 0.128493 H 4.234738 5.869473 1.127794 0.093168 H 6.577307 2.726061 1.268037 0.095415 H 7.825872 3.500057 18.952386 0.123219 H 7.889870 11.124301 12.682321 0.128901 H 7.583163 8.819385 12.746600 0.078631 H 2.394492 5.374343 12.937487 0.126825 H 4.728609 5.406592 12.955017 0.086242 H 4.093459 18.712501 2.091969 0.052261 H 3.781921 0.295940 3.525572 0.045534 H 6.463801 18.921177 2.886684 0.105933 H 5.727220 18.769413 4.302756 0.107494 H 4.958036 16.695937 3.821642 0.096955 H 5.023242 16.938759 2.238057 0.075757 H 6.766886 15.483722 2.880841 0.141108 H 7.322341 16.578320 3.907347 0.139654 H 7.398414 16.847701 2.331553 0.131684 H 3.315822 1.510052 2.528283 0.374409 H 11.354217 2.822810 0.779132 0.128518 H 10.272288 3.615777 18.350506 0.093185 H 0.539757 6.759189 18.210263 0.095431 H 1.788322 5.985193 0.525914 0.123229 H 1.852320 17.331449 6.795979 0.128903 H 1.545613 0.665865 6.731700 0.078630 H 8.432042 4.110907 6.540813 0.126823 H 10.766159 4.078658 6.523283 0.086243 H 10.131009 9.743249 17.386331 0.052269 H 9.819471 9.189310 15.952728 0.045538 H 0.426251 9.534573 16.591616 0.105932 H 11.764770 9.686337 15.175544 0.107496 H 10.995586 11.759813 15.656658 0.096951 H 11.060792 11.516991 17.240243 0.075756 H 0.729336 12.972028 16.597459 0.141103 H 1.284791 11.877430 15.570953 0.139641 H 1.360864 11.608049 17.146747 0.131663 H 9.353372 7.975198 16.950017 0.374400 H 6.758433 12.308060 8.960018 0.128473 H 7.840362 13.101027 10.866944 0.093163 H 5.497793 16.244439 11.007187 0.095409 H 4.249228 15.470443 9.213236 0.123213 H 4.185230 7.846199 2.943171 0.128897 H 4.491937 10.151115 3.007450 0.078627 H 9.680608 13.596157 3.198337 0.126835 H 7.346491 13.563907 3.215867 0.086239 H 7.981641 0.257999 11.831119 0.052266 H 8.293179 18.674560 13.264722 0.045532 H 5.611299 0.049323 12.625834 0.105932 H 6.347880 0.201087 14.041906 0.107490 H 7.117064 2.274563 13.560792 0.096951 H 7.051858 2.031741 11.977207 0.075761 H 5.308214 3.486778 12.619991 0.141102 H 4.752759 2.392180 13.646497 0.139634 H 4.676686 2.122799 12.070703 0.131657 H 8.759278 17.460448 12.267433 0.374411 H 0.720883 16.147690 10.518282 0.128485 H 1.802812 15.354723 8.611356 0.093181 H 11.535343 12.211311 8.471113 0.095427 H 10.286778 12.985307 10.265064 0.123227 H 10.222780 1.639051 16.535129 0.128893 H 10.529487 18.304635 16.470850 0.078623 H 3.643058 14.859593 16.279963 0.126818 H 1.308941 14.891842 16.262433 0.086238 H 1.944091 9.227251 7.647181 0.052262 H 2.255629 9.781190 6.213578 0.045532 H 11.648849 9.435927 6.852466 0.105932 H 0.310330 9.284163 5.436394 0.107491 H 1.079514 7.210687 5.917508 0.096951 H 1.014308 7.453509 7.501093 0.075763 H 11.345764 5.998472 6.858309 0.141105 H 10.790309 7.093070 5.831803 0.139637 H 10.714236 7.362451 7.407597 0.131661 H 2.721728 10.995302 7.210867 0.374391 H 3.950973 14.800784 4.869575 0.379337 H 9.988523 13.654966 14.608725 0.379343 H 8.124127 4.169716 14.608725 0.379333 H 2.086577 5.315534 4.869575 0.379329 C 5.369797 13.783965 0.843410 0.030686 C 6.457763 13.104821 0.356453 -0.172324 C 7.115856 13.599951 18.706959 0.093020 C 5.738088 15.419222 18.613463 0.084817 C 4.997884 14.975313 0.216209 -0.156448 C 4.586123 13.285041 2.033535 0.587846 C 4.475032 8.269241 5.997369 -0.161363 C 4.641668 9.652190 5.936986 0.060495 C 9.215716 13.123792 5.861020 -0.184648 C 7.819835 13.108615 5.837647 0.029772 C 7.645953 18.600575 16.698747 0.075824 C 6.432406 0.375616 16.147511 -0.224283 C 6.580930 1.874285 16.383198 -0.109375 C 5.204368 2.526871 16.427998 -0.429643 C 11.407347 14.671785 18.634890 0.030634 C 0.420213 15.350929 19.121847 -0.172318 C 1.078306 14.855799 0.771341 0.092959 C 11.775638 13.036528 0.864837 0.084760 C 11.035434 13.480437 19.262091 -0.156463 C 10.623673 15.170709 17.444765 0.587900 C 10.512582 1.216009 13.480931 -0.161365 C 10.679218 18.803560 13.541314 0.060511 C 3.178166 15.331958 13.617280 -0.184642 C 1.782285 15.347134 13.640653 0.029817 C 1.608403 9.855175 2.779553 0.075811 C 0.394856 9.109634 3.330789 -0.224284 C 0.543380 7.610965 3.095102 -0.109368 C 11.241918 6.958379 3.050302 -0.429658 C 6.705303 5.186535 10.582560 0.030647 C 5.617337 5.865679 10.095603 -0.172317 C 4.959244 5.370549 8.967809 0.092985 C 6.337012 3.551278 8.874313 0.084782 C 7.077216 3.995187 9.955359 -0.156449 C 7.488977 5.685459 11.772685 0.587861 C 7.600068 10.701259 15.736519 -0.161375 C 7.433432 9.318310 15.676136 0.060481 C 2.859384 5.846708 15.600170 -0.184656 C 4.255265 5.861885 15.576797 0.029754 C 4.429147 0.369925 6.959597 0.075815 C 5.642694 18.594884 6.408361 -0.224286 C 5.494171 17.096215 6.644048 -0.109368 C 6.870732 16.443629 6.688848 -0.429656 C 0.667753 4.298715 8.895740 0.030614 C 11.654887 3.619571 9.382697 -0.172318 C 10.996794 4.114701 10.510491 0.092942 C 0.299462 5.933972 10.603987 0.084746 C 1.039666 5.490063 9.522941 -0.156454 C 1.451427 3.799791 7.705615 0.587896 C 1.562518 17.754491 3.741781 -0.161365 C 1.395882 0.166940 3.802164 0.060503 C 8.896934 3.638542 3.878130 -0.184652 C 10.292815 3.623365 3.901503 0.029771 C 10.466697 9.115325 12.518703 0.075799 C 11.680244 9.860866 13.069939 -0.224284 C 11.531721 11.359535 12.834252 -0.109374 C 0.833182 12.012121 12.789452 -0.429649 C 6.705303 5.186535 18.634890 0.030590 C 5.617337 5.865679 19.121847 -0.172325 C 4.959244 5.370549 0.771341 0.092904 C 6.337012 3.551278 0.864837 0.084703 C 7.077216 3.995187 19.262091 -0.156461 C 7.488977 5.685459 17.444765 0.587884 C 7.600068 10.701259 13.480931 -0.161364 C 7.433432 9.318310 13.541314 0.060493 C 2.859384 5.846708 13.617280 -0.184657 C 4.255265 5.861885 13.640653 0.029754 C 4.429147 0.369925 2.779553 0.075797 C 5.642694 18.594884 3.330789 -0.224288 C 5.494171 17.096215 3.095102 -0.109363 C 6.870732 16.443629 3.050302 -0.429668 C 0.667753 4.298715 0.843410 0.030641 C 11.654887 3.619571 0.356453 -0.172336 C 10.996794 4.114701 18.706959 0.092967 C 0.299462 5.933972 18.613463 0.084756 C 1.039666 5.490063 0.216209 -0.156453 C 1.451427 3.799791 2.033535 0.587840 C 1.562518 17.754491 5.997369 -0.161357 C 1.395882 0.166940 5.936986 0.060497 C 8.896934 3.638542 5.861020 -0.184665 C 10.292815 3.623365 5.837647 0.029745 C 10.466697 9.115325 16.698747 0.075802 C 11.680244 9.860866 16.147511 -0.224281 C 11.531721 11.359535 16.383198 -0.109373 C 0.833182 12.012121 16.427998 -0.429650 C 5.369797 13.783965 8.895740 0.030549 C 6.457763 13.104821 9.382697 -0.172324 C 7.115856 13.599951 10.510491 0.092865 C 5.738088 15.419222 10.603987 0.084670 C 4.997884 14.975313 9.522941 -0.156461 C 4.586123 13.285041 7.705615 0.587886 C 4.475032 8.269241 3.741781 -0.161363 C 4.641668 9.652190 3.802164 0.060492 C 9.215716 13.123792 3.878130 -0.184677 C 7.819835 13.108615 3.901503 0.029729 C 7.645953 18.600575 12.518703 0.075779 C 6.432406 0.375616 13.069939 -0.224286 C 6.580930 1.874285 12.834252 -0.109373 C 5.204368 2.526871 12.789452 -0.429648 C 11.407347 14.671785 10.582560 0.030621 C 0.420213 15.350929 10.095603 -0.172338 C 1.078306 14.855799 8.967809 0.092948 C 11.775638 13.036528 8.874313 0.084738 C 11.035434 13.480437 9.955359 -0.156462 C 10.623673 15.170709 11.772685 0.587848 C 10.512582 1.216009 15.736519 -0.161369 C 10.679218 18.803560 15.676136 0.060481 C 3.178166 15.331958 15.600170 -0.184677 C 1.782285 15.347134 15.576797 0.029704 C 1.608403 9.855175 6.959597 0.075809 C 0.394856 9.109634 6.408361 -0.224283 C 0.543380 7.610965 6.644048 -0.109375 C 11.241918 6.958379 6.688848 -0.429651 C 4.743099 7.538877 4.869575 0.028617 C 4.540238 6.038310 4.869575 0.637799 C 9.920902 12.438957 4.869575 0.009012 C 11.458062 12.452236 4.869575 0.623478 C 10.780649 1.946373 14.608725 0.028612 C 10.577788 3.446940 14.608725 0.637800 C 3.883352 16.016793 14.608725 0.009013 C 5.420512 16.003514 14.608725 0.623483 C 7.332001 11.431623 14.608725 0.028620 C 7.534862 12.932190 14.608725 0.637801 C 2.154198 6.531543 14.608725 0.008999 C 0.617038 6.518264 14.608725 0.623494 C 1.294451 17.024127 4.869575 0.028628 C 1.497312 15.523560 4.869575 0.637787 C 8.191748 2.953707 4.869575 0.008987 C 6.654588 2.966986 4.869575 0.623481 N 6.774131 14.743873 18.108976 -0.217054 N 0.736581 13.711877 1.369324 -0.216921 N 5.300969 4.226627 8.369826 -0.217005 N 11.338519 5.258623 11.108474 -0.216936 N 5.300969 4.226627 1.369324 -0.216904 N 11.338519 5.258623 18.108976 -0.216970 N 6.774131 14.743873 11.108474 -0.216854 N 0.736581 13.711877 8.369826 -0.216934 N 4.985809 10.300982 4.869575 -0.195048 N 7.114649 12.467413 4.869575 -0.182261 N 11.023359 18.154768 14.608725 -0.195048 N 1.077099 15.988337 14.608725 -0.182322 N 7.089291 8.669519 14.608725 -0.195016 N 4.960451 6.503087 14.608725 -0.182259 N 1.051741 0.815731 4.869575 -0.195034 N 10.998001 2.982163 4.869575 -0.182282 O 5.159690 12.467413 2.800980 -0.567091 O 3.424498 13.727054 2.150404 -0.549739 O 4.452089 5.486269 3.821642 -0.571624 O 11.995404 12.442751 5.964255 -0.553977 O 7.973189 17.344728 17.253878 -0.491302 O 11.197240 15.988337 16.677320 -0.567069 O 9.462048 14.728696 17.327896 -0.549766 O 10.489639 3.998981 15.656658 -0.571651 O 5.957854 16.012999 13.514045 -0.553856 O 1.935639 11.111022 2.224422 -0.491262 O 6.915410 6.503087 12.540130 -0.567070 O 8.650602 5.243446 11.889554 -0.549744 O 7.623011 13.484231 13.560792 -0.571586 O 0.079696 6.527749 15.703405 -0.553987 O 4.101911 1.625772 7.514728 -0.491279 O 0.877860 2.982163 6.938170 -0.567082 O 2.613052 4.241804 7.588746 -0.549761 O 1.585461 14.971519 5.917508 -0.571697 O 6.117246 2.957501 3.774895 -0.553901 O 10.139461 7.859478 11.963572 -0.491255 O 6.915410 6.503087 16.677320 -0.567084 O 8.650602 5.243446 17.327896 -0.549768 O 7.623011 13.484231 15.656658 -0.571768 O 0.079696 6.527749 13.514045 -0.553960 O 4.101911 1.625772 2.224422 -0.491248 O 0.877860 2.982163 2.800980 -0.567087 O 2.613052 4.241804 2.150404 -0.549726 O 1.585461 14.971519 3.821642 -0.571688 O 6.117246 2.957501 5.964255 -0.553983 O 10.139461 7.859478 17.253878 -0.491244 O 5.159690 12.467413 6.938170 -0.567105 O 3.424498 13.727054 7.588746 -0.549749 O 4.452089 5.486269 5.917508 -0.571698 O 11.995404 12.442751 3.774895 -0.553993 O 7.973189 17.344728 11.963572 -0.491220 O 11.197240 15.988337 12.540130 -0.567066 O 9.462048 14.728696 11.889554 -0.549693 O 10.489639 3.998981 13.560792 -0.571650 O 5.957854 16.012999 15.703405 -0.554036 O 1.935639 11.111022 7.514728 -0.491273 O 2.801423 12.374457 4.869575 -0.895896 O 4.769665 14.569344 4.869575 -0.789884 O 8.838973 16.081293 14.608725 -0.896107 O 10.807215 13.886406 14.608725 -0.789818 O 9.273677 6.596043 14.608725 -0.896023 O 7.305436 4.401156 14.608725 -0.789866 O 3.236127 2.889207 4.869575 -0.896071 O 1.267885 5.084094 4.869575 -0.789881 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 Co 7.815488 15.419033 16.320283 1.003355 86.846052 0.16809562E+04 0.51610044E+05 15.955004 13.375607 0.869733 2.159084 0.994425 44.695980 116.386175 0.499835 0.399118 -1.154873 0.026458 -0.009129 -0.047489 0.055123 -0.034359 0.003738 -0.037222 -0.029058 -0.095757 -0.052178 -0.012811 0.064989 18.837924 20.767894 -0.416068 0.129788 17.206799 -0.137490 18.539078 3.017101 2 Co 1.777938 13.036717 3.158017 1.002870 86.817577 0.16803046E+04 0.51588068E+05 15.955955 13.376497 0.869208 2.158858 0.994434 44.690057 116.390847 0.499594 0.399326 -1.154654 0.026475 0.009122 0.047404 0.055057 0.034962 -0.003261 -0.037053 -0.030027 -0.095527 -0.052276 -0.013131 0.065408 18.838987 20.769075 0.416061 -0.129839 17.207713 -0.137461 18.540173 3.014812 3 Co 4.259612 3.551467 6.581133 1.003169 86.842722 0.16808820E+04 0.51607910E+05 15.955592 13.376098 0.869811 2.159075 0.994427 44.695825 116.391180 0.499775 0.399165 -1.154823 -0.026492 0.009111 -0.047475 0.055124 -0.035108 -0.003396 0.037291 -0.029960 -0.096066 -0.052550 -0.013185 0.065735 18.838638 20.768737 -0.416076 -0.129863 17.207364 0.137528 18.539815 3.015966 4 Co 10.297162 5.933783 12.897167 1.002947 86.822252 0.16804129E+04 0.51591775E+05 15.955849 13.376394 0.869411 2.158923 0.994433 44.691350 116.391331 0.499630 0.399295 -1.154688 -0.026499 -0.009101 0.047420 0.055079 0.035334 0.003151 0.037189 -0.030591 -0.096250 -0.052617 -0.013328 0.065945 18.838876 20.768914 0.416049 0.129776 17.207577 0.137509 18.540137 3.014773 5 Co 4.259612 3.551467 3.158017 1.002829 86.798296 0.16798545E+04 0.51572176E+05 15.955739 13.376374 0.868809 2.158734 0.994437 44.684628 116.384565 0.499489 0.399426 -1.154551 -0.026479 0.009103 0.047386 0.055041 -0.035496 0.003008 -0.037572 -0.030266 -0.096019 -0.053017 -0.013113 0.066130 18.838708 20.768686 -0.416013 0.129701 17.207286 -0.137573 18.540151 3.014145 6 Co 10.297162 5.933783 16.320283 1.003040 86.819412 0.16803418E+04 0.51589024E+05 15.955536 13.376134 0.869275 2.158898 0.994432 44.689854 116.386640 0.499634 0.399296 -1.154687 -0.026477 -0.009109 -0.047425 0.055074 0.034885 -0.003321 -0.037135 -0.030065 -0.095965 -0.052373 -0.013098 0.065471 18.838510 20.768570 0.416066 -0.129853 17.207186 -0.137539 18.539775 3.015069 7 Co 7.815488 15.419033 12.897167 1.002577 86.799924 0.16799061E+04 0.51574616E+05 15.956453 13.376984 0.868922 2.158725 0.994440 44.687338 116.395954 0.499450 0.399450 -1.154524 0.026503 -0.009079 0.047374 0.055038 -0.036078 -0.002837 0.037475 -0.031478 -0.096335 -0.053136 -0.013651 0.066787 18.839517 20.769438 -0.415967 -0.129493 17.208058 0.137569 18.541055 3.013532 8 Co 1.777938 13.036717 6.581133 1.002972 86.808196 0.16800803E+04 0.51579820E+05 15.955477 13.376126 0.869048 2.158830 0.994435 44.686120 116.381729 0.499568 0.399358 -1.154624 0.026479 0.009127 -0.047397 0.055054 0.034888 0.003296 0.037227 -0.029678 -0.095655 -0.052434 -0.012956 0.065390 18.838411 20.768431 0.416070 0.129929 17.207175 0.137473 18.539627 3.015066 9 Co 4.918309 12.434783 4.869575 0.968744 86.768048 0.17434953E+04 0.54086344E+05 16.046371 13.651529 0.832809 2.135280 0.993484 45.884814 120.574239 0.492568 0.400842 -1.152241 -0.065360 0.055988 0.000002 0.086061 0.008017 0.000022 0.000036 -0.075406 0.353958 -0.097539 -0.020447 0.117986 19.017575 20.742260 3.164384 0.000001 19.386508 0.000006 16.923957 2.893786 10 Co 10.955859 16.020967 14.608725 0.968809 86.793392 0.17441141E+04 0.54108430E+05 16.046616 13.651675 0.833347 2.135440 0.993479 45.892965 120.584968 0.492706 0.400708 -1.152378 -0.065416 -0.056028 0.000043 0.086130 -0.007990 0.000196 0.000276 -0.075843 0.353467 -0.097666 -0.020158 0.117823 19.017893 20.742802 -3.164419 0.000016 19.386842 0.000001 16.924036 2.894085 11 Co 7.156791 6.535717 14.608725 0.968666 86.773806 0.17436380E+04 0.54091607E+05 16.046594 13.651701 0.832769 2.135261 0.993482 45.887664 120.580681 0.492588 0.400819 -1.152263 0.065390 -0.055996 0.000006 0.086089 0.007960 -0.000024 0.000036 -0.075668 0.354020 -0.097666 -0.020341 0.118007 19.017850 20.742686 3.164416 -0.000010 19.386736 0.000002 16.924129 2.893105 12 Co 1.119241 2.949533 4.869575 0.968730 86.765594 0.17434315E+04 0.54084021E+05 16.046276 13.651437 0.832657 2.135239 0.993483 45.884518 120.574174 0.492560 0.400851 -1.152231 0.065388 0.055988 0.000011 0.086083 -0.007994 -0.000069 -0.000122 -0.075536 0.354118 -0.097625 -0.020415 0.118040 19.017479 20.742422 -3.164349 0.000033 19.386250 0.000011 16.923765 2.893235 13 H 6.758433 12.308060 0.779132 0.128533 1.325912 0.10313386E+02 0.10680727E+03 1.925911 1.829746 -1.272944 2.279676 0.995247 3.526732 9.812913 0.485842 1.217339 -0.725097 0.010955 -0.032639 0.016865 0.038337 -0.010704 -0.010080 -0.005743 -0.014622 -0.028217 -0.020444 0.002773 0.017672 1.936061 1.693569 -0.236635 0.020325 2.163275 -0.370859 1.951341 0.000383 14 H 7.840362 13.101027 18.350506 0.093198 1.228644 0.86153398E+01 0.86284616E+02 1.897852 1.713765 -1.224093 2.289460 0.994916 3.725349 10.583630 0.478392 1.278384 -0.708093 0.036301 -0.025164 -0.017290 0.047434 -0.016627 -0.008689 -0.006138 -0.009079 -0.015434 -0.021553 0.001737 0.019815 2.017927 2.378117 -0.438817 -0.539099 1.764331 0.280264 1.911334 0.000322 15 H 5.497793 16.244439 18.210263 0.095448 1.265825 0.93435066E+01 0.94762146E+02 1.891452 1.754978 -1.019408 2.387201 0.997354 3.577263 9.972938 0.488558 1.236132 -0.719589 -0.011473 0.043927 -0.018519 0.049032 -0.008875 -0.010421 -0.006732 -0.017583 -0.027998 -0.020880 0.003488 0.017392 1.941813 1.549943 -0.124551 0.022803 2.268714 -0.514987 2.006782 0.000314 16 H 4.249228 15.470443 0.525914 0.123239 1.108153 0.81207583E+01 0.79976723E+02 1.760863 1.659894 -1.103008 2.354698 0.997166 3.521939 9.856993 0.488814 1.272317 -0.710365 -0.030450 0.017945 0.012390 0.037453 -0.014370 -0.006784 -0.006278 0.000092 -0.014299 -0.018294 0.001533 0.016761 1.805062 2.076857 -0.267757 -0.319928 1.626380 0.175598 1.711949 0.000299 17 H 4.185230 7.846199 6.795979 0.128899 1.060294 0.78673172E+01 0.77022185E+02 1.721230 1.643463 -1.099116 2.362182 0.996914 3.516306 9.876081 0.485951 1.287433 -0.706862 -0.017190 -0.019524 0.028357 0.038481 0.004871 -0.009244 -0.001993 -0.011374 0.039494 -0.016343 -0.000497 0.016841 1.745482 1.459604 0.063793 -0.153223 1.826751 -0.405845 1.950092 0.000203 18 H 4.491937 10.151115 6.731700 0.078630 1.355662 0.10303970E+02 0.10737214E+03 1.983755 1.844369 -1.218782 2.276909 0.994170 3.867632 11.023433 0.474785 1.238004 -0.717434 -0.007310 0.022409 0.039494 0.045993 0.002091 -0.011589 0.002196 -0.004678 0.057925 -0.016592 -0.006608 0.023199 2.041819 1.694364 -0.049135 -0.122472 2.227735 0.593431 2.203359 0.000093 19 H 9.680608 13.596157 6.540813 0.126841 1.116377 0.85134058E+01 0.84807854E+02 1.771312 1.703004 -1.094770 2.358677 0.997220 3.524953 9.909985 0.481298 1.277496 -0.709907 0.024621 0.034327 0.017465 0.045712 0.001420 0.003660 0.019036 0.004391 -0.018495 -0.022133 0.004455 0.017678 1.781632 1.910776 0.125788 0.380889 1.484384 0.280257 1.949735 -0.000587 20 H 7.346491 13.563907 6.523283 0.086254 1.172750 0.86057549E+01 0.87162409E+02 1.902870 1.758690 -1.431490 2.173825 0.992147 4.152560 12.318451 0.448688 1.347787 -0.690796 -0.025521 0.033531 0.023644 0.048318 0.005420 -0.005105 0.017742 0.016406 0.007876 -0.023963 0.008515 0.015448 1.978976 2.072166 -0.344309 -0.540163 1.756327 0.366195 2.108435 -0.002045 21 H 7.981641 0.257999 17.386331 0.052271 1.245129 0.99812768E+01 0.10110294E+03 1.738975 1.703829 -0.781534 2.457114 0.998790 3.591641 9.442484 0.554410 1.090679 -0.755776 0.003186 0.017366 0.030217 0.034998 0.001830 0.005241 -0.002962 -0.000846 0.015969 -0.007357 -0.000840 0.008197 1.751623 1.456986 0.002230 0.122751 2.000801 0.377393 1.797082 0.001464 22 H 8.293179 18.674560 15.952728 0.045538 1.062866 0.87265325E+01 0.88467589E+02 1.770405 1.759407 -1.248430 2.246202 0.992695 4.219299 12.418030 0.454194 1.330217 -0.694841 0.014664 0.000579 -0.038799 0.041482 -0.006783 -0.005518 -0.008137 -0.011714 0.018229 -0.015473 0.002727 0.012746 1.772398 1.869330 -0.066892 -0.356474 1.556442 -0.097658 1.891421 0.000038 23 H 5.611299 0.049323 16.591616 0.105929 1.149761 0.91007536E+01 0.90885954E+02 1.721342 1.687842 -0.611189 2.559633 0.999954 3.412229 9.170438 0.522479 1.173863 -0.735434 -0.015503 -0.004003 0.013971 0.021250 -0.000695 -0.002316 -0.004061 -0.003516 0.002917 -0.004823 -0.000537 0.005360 1.719984 1.860774 0.198645 -0.333030 1.688056 -0.139852 1.611124 0.000120 24 H 6.347880 0.201087 15.175544 0.107493 0.979511 0.62006487E+01 0.57465114E+02 1.663231 1.464961 -0.710872 2.521105 0.999800 3.520076 9.766856 0.509205 1.297915 -0.702148 0.002332 0.000165 -0.029602 0.029694 -0.005340 0.001280 0.002574 -0.006704 -0.006824 -0.006540 -0.001180 0.007721 1.742638 1.153119 -0.004881 0.031929 1.267006 0.106932 2.807789 -0.000001 25 H 7.117064 2.274563 15.656658 0.096951 0.935392 0.72256028E+01 0.69642464E+02 1.612847 1.594911 -0.841129 2.454976 0.997327 3.721768 10.564583 0.481367 1.320171 -0.698488 0.007740 0.016213 -0.028015 0.033281 0.000896 -0.007991 -0.001136 0.004339 -0.000952 -0.007111 -0.002173 0.009283 1.613986 1.463114 0.148580 -0.255916 1.578298 -0.230520 1.800545 0.000647 26 H 7.051858 2.031741 17.240243 0.075763 1.097969 0.86420577E+01 0.86118389E+02 1.717190 1.680281 -0.811224 2.451291 0.998290 3.761837 10.460447 0.501706 1.225118 -0.719829 0.004058 0.005975 0.023943 0.025008 0.002380 0.005005 -0.000152 -0.005156 0.010335 -0.007352 0.001280 0.006072 1.731021 1.511267 0.004228 0.288010 1.630177 0.271138 2.051618 0.000029 27 H 5.308214 3.486778 16.597459 0.141107 0.957834 0.69983144E+01 0.67263152E+02 1.680747 1.599208 -1.201576 2.312123 0.994973 3.643010 10.503100 0.465023 1.370401 -0.688416 0.010671 0.019043 -0.001181 0.021861 -0.000870 -0.001203 0.000416 -0.006816 -0.025391 -0.008622 0.000854 0.007769 1.717461 1.336433 -0.056801 0.025012 2.424944 0.172024 1.391005 -0.000076 28 H 4.752759 2.392180 15.570953 0.139632 1.010665 0.76854729E+01 0.74225454E+02 1.630300 1.592209 -0.801563 2.496390 0.999309 3.327607 9.050560 0.512700 1.236975 -0.719521 0.002864 -0.003133 -0.017460 0.017968 -0.003556 0.000185 0.002690 0.001168 0.003556 -0.004999 0.000898 0.004101 1.619743 1.444467 -0.026853 0.274051 1.352301 0.093615 2.062459 0.000002 29 H 4.676686 2.122799 17.146747 0.131654 1.107202 0.84993883E+01 0.82813947E+02 1.625800 1.590063 -0.907486 2.429588 0.999485 3.242895 8.398759 0.563531 1.115507 -0.750518 0.000021 -0.008291 0.012932 0.015362 -0.004872 -0.002059 -0.005693 0.003574 0.009490 -0.009509 0.002947 0.006563 1.618751 1.562834 0.118520 -0.370569 1.481699 -0.203325 1.811719 -0.000069 30 H 8.759278 17.460448 16.950017 0.374386 0.480418 0.30173813E+01 0.23921493E+02 1.128847 1.104889 -1.513841 2.291259 0.997222 2.588506 7.182816 0.509225 1.517183 -0.659308 0.026009 0.008888 -0.008219 0.028688 -0.001538 0.001056 -0.001949 0.016471 -0.017785 -0.007578 -0.003852 0.011430 1.145781 1.299990 -0.080829 -0.075700 1.167692 -0.082098 0.969662 -0.000128 31 H 0.720883 16.147690 18.699168 0.128507 1.326025 0.10314531E+02 0.10682253E+03 1.926059 1.829878 -1.272959 2.279664 0.995246 3.526905 9.813682 0.485810 1.217380 -0.725088 0.010956 0.032639 -0.016865 0.038337 0.010701 0.010084 -0.005744 -0.014620 -0.028208 -0.020446 0.002779 0.017668 1.936212 1.693690 0.236665 -0.020326 2.163451 -0.370904 1.951493 0.000360 32 H 1.802812 15.354723 1.127794 0.093183 1.228688 0.86157077E+01 0.86289106E+02 1.897882 1.713791 -1.224080 2.289453 0.994918 3.725435 10.583877 0.478393 1.278368 -0.708096 0.036299 0.025162 0.017289 0.047430 0.016629 0.008689 -0.006142 -0.009084 -0.015433 -0.021557 0.001739 0.019818 2.017961 2.378155 0.438821 0.539112 1.764357 0.280268 1.911370 0.000328 33 H 11.535343 12.211311 1.268037 0.095435 1.265884 0.93440320E+01 0.94768620E+02 1.891489 1.755011 -1.019443 2.387170 0.997354 3.577370 9.973232 0.488562 1.236108 -0.719594 -0.011471 -0.043921 0.018519 0.049027 0.008877 0.010426 -0.006731 -0.017580 -0.027996 -0.020883 0.003493 0.017391 1.941853 1.549971 0.124552 -0.022801 2.268759 -0.515002 2.006830 0.000342 34 H 10.286778 12.985307 18.952386 0.123230 1.108175 0.81209695E+01 0.79979254E+02 1.760879 1.659909 -1.102950 2.354717 0.997166 3.521991 9.857138 0.488815 1.272307 -0.710367 -0.030448 -0.017944 -0.012390 0.037451 0.014368 0.006787 -0.006280 0.000093 -0.014297 -0.018296 0.001538 0.016758 1.805077 2.076872 0.267757 0.319931 1.626395 0.175598 1.711966 0.000304 35 H 10.222780 1.639051 12.682321 0.128897 1.060300 0.78673610E+01 0.77022659E+02 1.721231 1.643463 -1.099131 2.362175 0.996914 3.516311 9.876072 0.485953 1.287425 -0.706864 -0.017189 0.019523 -0.028358 0.038481 -0.004871 0.009244 -0.001993 -0.011370 0.039496 -0.016342 -0.000499 0.016841 1.745482 1.459603 -0.063794 0.153223 1.826750 -0.405847 1.950094 0.000177 36 H 10.529487 18.304635 12.746600 0.078634 1.355631 0.10303690E+02 0.10736851E+03 1.983730 1.844347 -1.218726 2.276942 0.994170 3.867568 11.023217 0.474786 1.238009 -0.717433 -0.007312 -0.022414 -0.039493 0.045995 -0.002089 0.011587 0.002199 -0.004683 0.057918 -0.016591 -0.006605 0.023196 2.041791 1.694342 0.049133 0.122468 2.227702 0.593419 2.203330 0.000072 37 H 3.643058 14.859593 12.937487 0.126838 1.116376 0.85133671E+01 0.84807261E+02 1.771304 1.702994 -1.094795 2.358665 0.997220 3.524925 9.909852 0.481303 1.277486 -0.709909 0.024623 -0.034333 -0.017464 0.045717 -0.001421 -0.003662 0.019039 0.004392 -0.018507 -0.022138 0.004456 0.017681 1.781624 1.910765 -0.125792 -0.380894 1.484377 0.280260 1.949730 -0.000654 38 H 1.308941 14.891842 12.955017 0.086244 1.172779 0.86060185E+01 0.87165768E+02 1.902904 1.758719 -1.431468 2.173832 0.992147 4.152615 12.318673 0.448684 1.347789 -0.690796 -0.025521 -0.033533 -0.023641 0.048319 -0.005422 0.005108 0.017742 0.016406 0.007873 -0.023964 0.008517 0.015448 1.979012 2.072202 0.344321 0.540179 1.756359 0.366210 2.108477 -0.002071 39 H 1.944091 9.227251 2.091969 0.052264 1.245185 0.99818847E+01 0.10111089E+03 1.739048 1.703897 -0.781600 2.457083 0.998789 3.591729 9.442875 0.554390 1.090700 -0.755770 0.003187 -0.017370 -0.030217 0.034999 -0.001832 -0.005240 -0.002959 -0.000843 0.015969 -0.007357 -0.000839 0.008196 1.751697 1.457041 -0.002231 -0.122760 2.000890 0.377418 1.797162 0.001474 40 H 2.255629 9.781190 3.525572 0.045535 1.062894 0.87268273E+01 0.88471381E+02 1.770438 1.759439 -1.248469 2.246179 0.992695 4.219382 12.418356 0.454189 1.330219 -0.694841 0.014664 -0.000583 0.038799 0.041481 0.006782 0.005516 -0.008138 -0.011711 0.018230 -0.015471 0.002725 0.012746 1.772432 1.869367 0.066895 0.356489 1.556467 -0.097656 1.891461 0.000056 41 H 11.648849 9.435927 2.886684 0.105933 1.149809 0.91012496E+01 0.90892289E+02 1.721398 1.687895 -0.611242 2.559609 0.999954 3.412305 9.170759 0.522467 1.173874 -0.735431 -0.015502 0.004004 -0.013971 0.021250 0.000695 0.002318 -0.004062 -0.003513 0.002918 -0.004825 -0.000536 0.005360 1.720041 1.860837 -0.198656 0.333045 1.688112 -0.139859 1.611175 0.000164 42 H 0.310330 9.284163 4.302756 0.107495 0.979509 0.62006375E+01 0.57465065E+02 1.663238 1.464967 -0.710891 2.521098 0.999800 3.520087 9.766936 0.509199 1.297928 -0.702146 0.002333 -0.000164 0.029602 0.029695 0.005340 -0.001280 0.002575 -0.006705 -0.006823 -0.006541 -0.001180 0.007722 1.742645 1.153124 0.004881 -0.031928 1.267011 0.106932 2.807801 0.000019 43 H 1.079514 7.210687 3.821642 0.096954 0.935373 0.72254209E+01 0.69640298E+02 1.612830 1.594895 -0.841120 2.454985 0.997327 3.721720 10.564428 0.481367 1.320178 -0.698487 0.007741 -0.016214 0.028016 0.033282 -0.000895 0.007991 -0.001137 0.004339 -0.000952 -0.007111 -0.002173 0.009284 1.613968 1.463098 -0.148577 0.255911 1.578281 -0.230517 1.800525 0.000673 44 H 1.014308 7.453509 2.238057 0.075762 1.097967 0.86420444E+01 0.86118248E+02 1.717191 1.680282 -0.811202 2.451301 0.998290 3.761833 10.460445 0.501705 1.225121 -0.719828 0.004059 -0.005974 -0.023942 0.025008 -0.002379 -0.005005 -0.000152 -0.005155 0.010335 -0.007352 0.001279 0.006072 1.731022 1.511268 -0.004228 -0.288011 1.630179 0.271138 2.051620 0.000050 45 H 11.345764 5.998472 2.880841 0.141110 0.957840 0.69983749E+01 0.67263851E+02 1.680749 1.599211 -1.201613 2.312107 0.994973 3.643023 10.503133 0.465025 1.370394 -0.688417 0.010671 -0.019043 0.001183 0.021861 0.000869 0.001202 0.000416 -0.006815 -0.025392 -0.008623 0.000854 0.007769 1.717462 1.336437 0.056806 -0.025012 2.424941 0.172025 1.391010 -0.000042 46 H 10.790309 7.093070 3.907347 0.139644 1.010641 0.76852401E+01 0.74222537E+02 1.630262 1.592175 -0.801569 2.496391 0.999309 3.327556 9.050338 0.512711 1.236959 -0.719524 0.002865 0.003133 0.017460 0.017969 0.003555 -0.000184 0.002690 0.001169 0.003553 -0.004998 0.000897 0.004101 1.619704 1.444439 0.026851 -0.274040 1.352276 0.093613 2.062398 0.000065 47 H 10.714236 7.362451 2.331553 0.131681 1.107120 0.84985248E+01 0.82802921E+02 1.625666 1.589938 -0.907453 2.429602 0.999485 3.242777 8.398152 0.563580 1.115445 -0.750533 0.000021 0.008292 -0.012930 0.015361 0.004869 0.002059 -0.005694 0.003576 0.009484 -0.009508 0.002946 0.006562 1.618616 1.562705 -0.118505 0.370518 1.481585 -0.203299 1.811557 -0.000002 48 H 2.721728 10.995302 2.528283 0.374394 0.480403 0.30172475E+01 0.23920150E+02 1.128820 1.104863 -1.513812 2.291277 0.997223 2.588429 7.182544 0.509232 1.517181 -0.659309 0.026007 -0.008886 0.008220 0.028686 0.001537 -0.001054 -0.001952 0.016471 -0.017802 -0.007584 -0.003849 0.011433 1.145754 1.299961 0.080824 0.075700 1.167660 -0.082095 0.969640 -0.000122 49 H 5.316667 6.662440 10.518282 0.128496 1.326037 0.10314667E+02 0.10682463E+03 1.926103 1.829916 -1.272980 2.279658 0.995247 3.526919 9.813851 0.485793 1.217414 -0.725081 -0.010955 0.032641 0.016865 0.038339 -0.010703 0.010081 0.005744 -0.014617 -0.028212 -0.020444 0.002775 0.017669 1.936257 1.693726 -0.236674 -0.020327 2.163506 0.370920 1.951539 0.000286 50 H 4.234738 5.869473 8.611356 0.093188 1.228664 0.86155237E+01 0.86286885E+02 1.897867 1.713779 -1.224036 2.289476 0.994918 3.725403 10.583796 0.478392 1.278378 -0.708094 -0.036300 0.025165 -0.017287 0.047432 -0.016630 0.008689 0.006141 -0.009084 -0.015433 -0.021557 0.001739 0.019818 2.017943 2.378135 -0.438816 0.539104 1.764343 -0.280264 1.911352 0.000305 51 H 6.577307 2.726061 8.471113 0.095437 1.265848 0.93437168E+01 0.94764712E+02 1.891464 1.754989 -1.019385 2.387201 0.997354 3.577319 9.973083 0.488561 1.236120 -0.719592 0.011473 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-1.218783 2.276903 0.994170 3.867643 11.023358 0.474796 1.237974 -0.717440 0.007310 -0.022409 0.039492 0.045991 0.002091 0.011589 -0.002196 -0.004679 0.057925 -0.016592 -0.006607 0.023199 2.041804 1.694353 -0.049134 0.122469 2.227719 -0.593423 2.203339 0.000089 55 H 2.394492 5.374343 16.279963 0.126821 1.116426 0.85138790E+01 0.84813771E+02 1.771367 1.703054 -1.094828 2.358643 0.997220 3.525048 9.910332 0.481290 1.277499 -0.709906 -0.024621 -0.034330 0.017464 0.045714 0.001419 -0.003660 -0.019038 0.004393 -0.018499 -0.022136 0.004457 0.017679 1.781688 1.910842 0.125795 -0.380909 1.484424 -0.280271 1.949799 -0.000634 56 H 4.728609 5.406592 16.262433 0.086247 1.172771 0.86059730E+01 0.87165306E+02 1.902905 1.758722 -1.431526 2.173807 0.992146 4.152634 12.318782 0.448680 1.347800 -0.690793 0.025521 -0.033533 0.023642 0.048319 0.005421 0.005106 -0.017744 0.016408 0.007875 -0.023966 0.008517 0.015449 1.979014 2.072211 -0.344319 0.540176 1.756359 -0.366204 2.108472 -0.002066 57 H 4.093459 18.712501 7.647181 0.052264 1.245136 0.99813775E+01 0.10110446E+03 1.739006 1.703857 -0.781555 2.457110 0.998790 3.591649 9.442605 0.554395 1.090705 -0.755769 -0.003187 -0.017368 0.030219 0.035000 0.001831 -0.005240 0.002960 -0.000845 0.015969 -0.007357 -0.000840 0.008197 1.751655 1.457009 0.002231 -0.122755 2.000839 -0.377405 1.797117 0.001427 58 H 3.781921 0.295940 6.213578 0.045529 1.062901 0.87269012E+01 0.88472296E+02 1.770445 1.759445 -1.248473 2.246176 0.992695 4.219400 12.418411 0.454189 1.330217 -0.694841 -0.014665 -0.000581 -0.038797 0.041480 -0.006783 0.005517 0.008139 -0.011712 0.018228 -0.015473 0.002725 0.012747 1.772438 1.869375 -0.066894 0.356489 1.556474 0.097660 1.891465 0.000052 59 H 6.463801 18.921177 6.852466 0.105929 1.149797 0.91011325E+01 0.90890863E+02 1.721390 1.687888 -0.611221 2.559618 0.999954 3.412296 9.170734 0.522466 1.173878 -0.735430 0.015502 0.004003 0.013974 0.021251 -0.000695 0.002318 0.004062 -0.003516 0.002920 -0.004825 -0.000536 0.005361 1.720033 1.860827 0.198653 0.333044 1.688104 0.139858 1.611168 0.000133 60 H 5.727220 18.769413 5.436394 0.107487 0.979531 0.62007977E+01 0.57466919E+02 1.663261 1.464985 -0.710890 2.521094 0.999799 3.520136 9.767102 0.509197 1.297926 -0.702146 -0.002333 -0.000165 -0.029602 0.029695 -0.005340 -0.001280 -0.002574 -0.006705 -0.006819 -0.006541 -0.001180 0.007721 1.742671 1.153136 -0.004881 -0.031929 1.267026 -0.106935 2.807851 0.000016 61 H 4.958036 16.695937 5.917508 0.096948 0.935379 0.72254789E+01 0.69640943E+02 1.612833 1.594898 -0.841103 2.454990 0.997327 3.721726 10.564425 0.481369 1.320171 -0.698489 -0.007741 -0.016214 -0.028014 0.033281 0.000896 0.007991 0.001137 0.004338 -0.000952 -0.007112 -0.002172 0.009283 1.613971 1.463102 0.148579 0.255914 1.578284 0.230517 1.800526 0.000666 62 H 5.023242 16.938759 7.501093 0.075770 1.097935 0.86417218E+01 0.86114269E+02 1.717162 1.680255 -0.811195 2.451311 0.998290 3.761769 10.460236 0.501707 1.225127 -0.719827 -0.004059 -0.005975 0.023944 0.025010 0.002379 -0.005005 0.000153 -0.005155 0.010335 -0.007352 0.001280 0.006072 1.730992 1.511245 0.004229 -0.288004 1.630151 -0.271132 2.051582 0.000027 63 H 6.766886 15.483722 6.858309 0.141111 0.957831 0.69982988E+01 0.67263012E+02 1.680748 1.599209 -1.201603 2.312113 0.994973 3.643014 10.503137 0.465021 1.370406 -0.688415 -0.010672 -0.019042 -0.001180 0.021861 -0.000870 0.001203 -0.000416 -0.006815 -0.025389 -0.008622 0.000854 0.007768 1.717462 1.336435 -0.056801 -0.025012 2.424942 -0.172024 1.391007 -0.000058 64 H 7.322341 16.578320 5.831803 0.139643 1.010668 0.76855081E+01 0.74225793E+02 1.630291 1.592202 -0.801564 2.496386 0.999309 3.327616 9.050550 0.512707 1.236958 -0.719524 -0.002866 0.003132 -0.017458 0.017967 -0.003556 -0.000185 -0.002689 0.001169 0.003559 -0.004999 0.000898 0.004101 1.619733 1.444461 -0.026853 -0.274047 1.352297 -0.093614 2.062440 0.000059 65 H 7.398414 16.847701 7.407597 0.131669 1.107173 0.84991096E+01 0.82810591E+02 1.625773 1.590038 -0.907458 2.429607 0.999485 3.242851 8.398625 0.563535 1.115509 -0.750518 -0.000022 0.008291 0.012934 0.015363 -0.004872 0.002059 0.005693 0.003574 0.009489 -0.009509 0.002946 0.006562 1.618722 1.562807 0.118516 0.370557 1.481676 0.203318 1.811684 -0.000050 66 H 3.315822 1.510052 7.210867 0.374393 0.480404 0.30172679E+01 0.23920405E+02 1.128832 1.104875 -1.513876 2.291250 0.997222 2.588462 7.182701 0.509223 1.517203 -0.659305 -0.026009 -0.008887 -0.008218 0.028688 -0.001536 -0.001055 0.001953 0.016474 -0.017790 -0.007583 -0.003849 0.011432 1.145766 1.299972 -0.080828 0.075698 1.167676 0.082097 0.969651 -0.000137 67 H 11.354217 2.822810 8.960018 0.128492 1.326060 0.10314882E+02 0.10682730E+03 1.926114 1.829927 -1.272982 2.279651 0.995246 3.526960 9.813955 0.485796 1.217403 -0.725083 -0.010956 -0.032639 -0.016865 0.038338 0.010703 -0.010081 0.005744 -0.014616 -0.028211 -0.020444 0.002776 0.017668 1.936268 1.693736 0.236676 0.020326 2.163518 0.370922 1.951550 0.000319 68 H 10.272288 3.615777 10.866944 0.093179 1.228692 0.86157541E+01 0.86289610E+02 1.897879 1.713789 -1.224018 2.289475 0.994919 3.725449 10.583889 0.478397 1.278359 -0.708098 -0.036299 -0.025163 0.017286 0.047429 0.016630 -0.008689 0.006143 -0.009086 -0.015433 -0.021558 0.001740 0.019819 2.017957 2.378148 0.438817 -0.539109 1.764354 -0.280265 1.911367 0.000293 69 H 0.539757 6.759189 11.007187 0.095427 1.265892 0.93441144E+01 0.94769725E+02 1.891502 1.755023 -1.019410 2.387182 0.997354 3.577399 9.973348 0.488558 1.236114 -0.719593 0.011473 0.043922 0.018517 0.049027 0.008878 -0.010427 0.006731 -0.017579 -0.027997 -0.020885 0.003494 0.017391 1.941866 1.549982 0.124551 0.022799 2.268772 0.515004 2.006844 0.000282 70 H 1.788322 5.985193 9.213236 0.123226 1.108183 0.81210420E+01 0.79980178E+02 1.760890 1.659919 -1.102985 2.354700 0.997165 3.522015 9.857231 0.488813 1.272310 -0.710366 0.030449 0.017945 -0.012389 0.037452 0.014369 -0.006786 0.006280 0.000091 -0.014298 -0.018296 0.001536 0.016760 1.805090 2.076890 0.267761 -0.319936 1.626405 -0.175601 1.711976 0.000276 71 H 1.852320 17.331449 2.943171 0.128894 1.060329 0.78676213E+01 0.77025693E+02 1.721245 1.643476 -1.099187 2.362145 0.996913 3.516353 9.876158 0.485958 1.287404 -0.706868 0.017191 -0.019524 -0.028356 0.038481 -0.004871 -0.009244 0.001993 -0.011371 0.039496 -0.016342 -0.000499 0.016841 1.745497 1.459614 -0.063794 -0.153225 1.826765 0.405851 1.950112 0.000226 72 H 1.545613 0.665865 3.007450 0.078633 1.355689 0.10304187E+02 0.10737451E+03 1.983743 1.844357 -1.218790 2.276902 0.994170 3.867635 11.023296 0.474800 1.237963 -0.717443 0.007313 0.022410 -0.039491 0.045992 -0.002089 -0.011589 -0.002195 -0.004681 0.057922 -0.016591 -0.006607 0.023198 2.041805 1.694352 0.049134 -0.122470 2.227718 -0.593426 2.203346 0.000121 73 H 8.432042 4.110907 3.198337 0.126826 1.116401 0.85136510E+01 0.84811004E+02 1.771349 1.703038 -1.094821 2.358653 0.997220 3.525008 9.910218 0.481289 1.277509 -0.709904 -0.024623 0.034329 -0.017465 0.045715 -0.001421 0.003660 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0.016762 1.805101 2.076904 0.267764 0.319938 1.626413 0.175602 1.711985 0.000303 107 H 1.852320 17.331449 6.795979 0.128903 1.060280 0.78671801E+01 0.77020511E+02 1.721216 1.643450 -1.099132 2.362180 0.996914 3.516272 9.875966 0.485952 1.287435 -0.706862 0.017190 -0.019525 0.028358 0.038483 -0.004872 0.009244 -0.001993 -0.011371 0.039497 -0.016342 -0.000500 0.016842 1.745467 1.459593 -0.063792 0.153221 1.826733 -0.405840 1.950077 0.000200 108 H 1.545613 0.665865 6.731700 0.078630 1.355653 0.10303866E+02 0.10737061E+03 1.983732 1.844348 -1.218760 2.276917 0.994170 3.867607 11.023280 0.474793 1.237990 -0.717437 0.007312 0.022408 0.039493 0.045993 -0.002091 0.011589 0.002196 -0.004679 0.057926 -0.016592 -0.006608 0.023200 2.041795 1.694346 0.049136 0.122470 2.227705 0.593421 2.203333 0.000090 109 H 8.432042 4.110907 6.540813 0.126823 1.116426 0.85138933E+01 0.84813986E+02 1.771369 1.703057 -1.094812 2.358650 0.997220 3.525064 9.910395 0.481289 1.277501 -0.709906 -0.024621 0.034328 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0.996843 28.531077 77.438673 0.657217 0.371416 -1.125684 0.029033 -0.014152 0.021663 0.038890 0.010541 0.003568 -0.050806 0.016477 -0.107821 -0.069604 0.024399 0.045205 12.112086 20.332990 1.097550 -3.401700 7.059775 0.594473 8.943491 0.041900 342 O 10.489639 3.998981 13.560792 -0.571650 40.310822 0.57642239E+03 0.14163883E+05 9.454138 7.546568 0.129394 2.082348 0.997510 28.237825 76.152835 0.672783 0.370501 -1.124980 -0.012344 0.007683 0.042103 0.044543 0.011977 0.020476 -0.033602 0.108676 -0.025925 -0.072031 0.007570 0.064461 10.970875 6.137976 -0.081876 -0.098275 13.082813 -5.809802 13.691835 0.035222 343 O 5.957854 16.012999 15.703405 -0.554036 40.278094 0.59432632E+03 0.14674037E+05 9.409017 7.630271 0.142264 2.097004 0.996138 27.863916 74.626855 0.675298 0.367355 -1.130598 -0.001783 0.009175 -0.030917 0.032299 0.033904 0.033187 0.001813 -0.096794 0.006467 -0.073190 0.012464 0.060726 10.761462 12.797034 0.072072 5.127259 6.296841 -0.094277 13.190511 0.040197 344 O 1.935639 11.111022 7.514728 -0.491273 26.529257 0.40053736E+03 0.90085331E+04 7.155647 6.180703 0.053714 2.098497 0.997922 25.820629 67.170726 0.761432 0.357655 -1.132093 -0.091871 -0.099888 -0.034902 0.140129 0.078107 0.011463 0.037835 0.039428 -0.326279 -0.118507 -0.020689 0.139196 7.956268 5.998974 0.626193 -0.307645 12.188975 1.945160 5.680856 0.026557 345 O 2.801423 12.374457 4.869575 -0.895896 62.256225 0.14588794E+04 0.44577778E+05 12.280245 11.647423 0.245899 1.991567 0.998433 37.212682 106.843043 0.574825 0.348716 -1.158474 0.001972 -0.025545 0.000010 0.025621 0.039449 0.000009 -0.000013 -0.086931 -0.167624 -0.055875 -0.030760 0.086635 13.489673 16.157757 -0.803090 0.000044 11.298707 -0.000012 13.012554 0.307167 346 O 4.769665 14.569344 4.869575 -0.789884 35.133435 0.74991492E+03 0.19446521E+05 8.284093 8.316592 0.482867 2.180211 0.991468 30.233206 80.559200 0.682914 0.345868 -1.158227 0.050290 0.017845 0.000018 0.053362 -0.016890 0.000008 0.000005 0.046099 -0.057349 -0.019117 -0.019017 0.038133 8.498705 8.589897 0.176561 0.000003 10.192010 -0.000000 6.714208 0.135695 347 O 8.838973 16.081293 14.608725 -0.896107 62.272089 0.14593398E+04 0.44595154E+05 12.281844 11.648855 0.246136 1.991573 0.998435 37.218853 106.863078 0.574822 0.348691 -1.158499 0.001984 0.025567 -0.000022 0.025644 -0.039488 0.000054 0.000020 -0.086903 -0.167460 -0.055820 -0.030804 0.086624 13.491510 16.160064 0.803253 0.000002 11.300157 -0.000002 13.014309 0.306984 348 O 10.807215 13.886406 14.608725 -0.789818 35.135464 0.74997035E+03 0.19448294E+05 8.284303 8.316797 0.482753 2.180163 0.991469 30.234427 80.562823 0.682919 0.345859 -1.158236 0.050323 -0.017791 0.000012 0.053376 0.016923 0.000009 -0.000011 0.046154 -0.057497 -0.019167 -0.019033 0.038200 8.498927 8.590111 -0.176594 -0.000011 10.192319 -0.000000 6.714351 0.135700 349 O 9.273677 6.596043 14.608725 -0.896023 62.265349 0.14591439E+04 0.44587702E+05 12.281079 11.648168 0.246136 1.991600 0.998434 37.216342 106.854362 0.574832 0.348697 -1.158494 -0.001997 0.025558 -0.000011 0.025636 0.039470 -0.000026 0.000013 -0.086880 -0.167505 -0.055835 -0.030776 0.086611 13.490637 16.158971 -0.803169 -0.000028 11.299468 0.000001 13.013472 0.306780 350 O 7.305436 4.401156 14.608725 -0.789866 35.133857 0.74992503E+03 0.19446828E+05 8.284077 8.316570 0.482830 2.180199 0.991468 30.233595 80.560034 0.682925 0.345861 -1.158234 -0.050308 -0.017824 0.000009 0.053372 -0.016897 -0.000001 -0.000002 0.046116 -0.057494 -0.019165 -0.019004 0.038168 8.498692 8.589906 0.176563 -0.000001 10.191986 0.000005 6.714184 0.135510 351 O 3.236127 2.889207 4.869575 -0.896071 62.265933 0.14591646E+04 0.44588645E+05 12.281386 11.648442 0.245910 1.991532 0.998434 37.216243 106.855636 0.574809 0.348709 -1.158480 -0.001992 -0.025554 -0.000002 0.025631 -0.039480 -0.000014 0.000003 -0.086750 -0.167470 -0.055823 -0.030741 0.086564 13.491000 16.159447 0.803205 0.000023 11.299724 0.000018 13.013829 0.306871 352 O 1.267885 5.084094 4.869575 -0.789881 35.133268 0.74990904E+03 0.19446308E+05 8.283994 8.316491 0.482852 2.180211 0.991468 30.233245 80.558862 0.682927 0.345862 -1.158233 -0.050304 0.017848 -0.000002 0.053376 0.016897 0.000001 0.000003 0.046108 -0.057462 -0.019154 -0.019006 0.038160 8.498602 8.589837 -0.176556 0.000010 10.191850 0.000005 6.714119 0.135559 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.368319 The total net atomic charge of the unit cell is 0.000001 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= 79946 The rms potential error without charges in kcal/mol is= 3.82899 The rms potential error with partial charges in kcal/mol is= 1.64535 The RRMSE value at monopole order= 0.42971 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.63394 The RRMSE value at monopole order with cloud penetration is= 0.42673 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.76590 The RRMSE value at dipole order= 0.20003 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.74091 The RRMSE value at dipole order with cloud penetration= 0.19350 ****************************************************** 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.