146 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.140000 0.000000 0.000000 }, { -0.261687 11.245956 0.000000 }, { -5.430565 -2.508177 15.715032 }] Mn 1.066632 5.788580 15.124933 1.065822 Mn 4.928053 2.242285 7.197956 1.075408 Mn 5.680570 5.422543 7.173912 1.061114 Mn 6.123610 3.486160 3.935830 1.142611 Mn -2.118454 6.497174 14.953796 1.077777 Mn 4.381116 2.949199 0.590099 1.065818 Mn 0.519695 6.495494 8.517076 1.075434 Mn -0.232822 3.315236 8.541120 1.061124 Mn -0.675862 5.251619 11.779202 1.142619 Mn 7.566202 2.240605 0.761236 1.077711 H 8.950494 -0.380312 2.291252 0.120776 H 8.711077 -0.455721 4.560502 0.125845 H 7.588020 8.870966 5.572550 0.139100 H 4.073033 9.266264 5.674698 0.138213 H 3.829643 7.284523 4.513357 0.137179 H 4.274330 7.245240 2.215820 0.142293 H 4.825843 3.829141 13.599789 0.143550 H -4.397094 3.338986 12.443162 0.140423 H 6.731371 3.343327 10.118909 0.143699 H 3.096712 7.868224 9.861183 0.115247 H 3.258871 8.000201 12.198008 0.137026 H 5.036759 6.903716 13.071764 0.113933 H 6.983260 3.419084 6.381874 0.425008 H -0.883265 4.447414 14.256677 0.426297 H -3.241059 -2.127865 13.423780 0.120774 H -3.263329 9.193500 11.154530 0.125843 H -2.140272 -0.133187 10.142482 0.139097 H 1.374715 -0.528485 10.040334 0.138204 H 1.618105 1.453256 11.201675 0.137175 H 1.173418 1.492539 13.499212 0.142287 H 0.621905 4.908638 2.115243 0.143544 H -1.295158 5.398793 3.271870 0.140422 H -1.283623 5.394452 5.596123 0.143693 H 2.351036 0.869555 5.853849 0.115255 H 2.188877 0.737578 3.517024 0.137030 H 0.410989 1.834063 2.643268 0.113934 H -1.535512 5.318695 9.333158 0.425011 H 6.331013 4.290365 1.458355 0.426293 C 8.396047 10.087058 2.709272 -0.032163 C 8.240163 10.044801 4.045049 -0.115617 C 7.764057 8.882864 4.659507 -0.085225 C 7.559020 7.758709 3.895756 -0.101022 C 6.957602 6.527913 4.525929 0.611794 C 7.748493 7.788110 2.534835 -0.018174 C 7.630796 6.661101 1.521215 0.575799 C 4.813286 10.357956 2.717129 0.007870 C 5.368696 0.301195 1.854374 0.617689 C 5.002264 0.472182 4.799371 0.643309 C 4.567981 10.427900 4.068622 -0.081908 C 4.216406 9.244304 4.755369 -0.054884 C 4.085575 8.060375 4.070193 -0.094488 C 4.343550 8.039177 2.695128 -0.034710 C 2.431229 4.337447 9.724462 0.611679 C 3.640264 4.059797 10.590360 0.002923 C 2.372108 4.542787 12.686745 0.603421 C 3.629086 4.107847 11.987426 -0.078694 C 4.815061 3.823305 12.671030 -0.055467 C 5.960558 3.537556 11.981140 -0.088770 C 5.959425 3.542604 10.596646 -0.036396 C 3.877661 7.630551 10.307489 -0.016856 C 3.939213 7.656507 11.666840 -0.114604 C 5.077908 7.138276 12.172864 -0.079322 C 6.237058 6.912567 11.592979 -0.088561 C -3.648451 6.462328 12.286012 0.640046 C 6.171617 6.926741 10.200627 -0.007605 C 7.296059 6.695630 9.238867 0.562502 C -2.948299 -1.349279 13.005760 -0.032164 C -2.792415 -1.307022 11.669983 -0.115617 C -2.316309 -0.145085 11.055525 -0.085221 C -2.111272 0.979070 11.819276 -0.101025 C -1.509854 2.209866 11.189103 0.611794 C -2.300745 0.949669 13.180197 -0.018173 C -2.183048 2.076678 14.193817 0.575798 C 0.634462 -1.620177 12.997903 0.007867 C 0.079052 8.436584 13.860658 0.617694 C 0.445484 8.265597 10.915661 0.643307 C 0.879767 -1.690121 11.646410 -0.081908 C 1.231342 -0.506525 10.959663 -0.054887 C 1.362173 0.677404 11.644839 -0.094491 C 1.104198 0.698602 13.019904 -0.034710 C 3.016519 4.400332 5.990570 0.611677 C 1.807484 4.677982 5.124672 0.002923 C 3.075640 4.194992 3.028287 0.603419 C 1.818662 4.629932 3.727606 -0.078698 C 0.632687 4.914474 3.044002 -0.055466 C -0.512810 5.200223 3.733892 -0.088778 C -0.511677 5.195175 5.118386 -0.036398 C 1.570087 1.107228 5.407543 -0.016859 C 1.508535 1.081272 4.048192 -0.114604 C 0.369840 1.599503 3.542168 -0.079321 C -0.789310 1.825212 4.122053 -0.088559 C 9.096199 2.275451 3.429020 0.640042 C -0.723869 1.811038 5.514405 -0.007606 C -1.848311 2.042149 6.476165 0.562506 N 8.118180 8.968309 1.975065 0.302026 N 4.689998 9.171875 2.080670 0.315306 N 4.801113 3.844242 9.953901 0.303943 N 4.998772 7.241720 9.608171 0.295307 N -2.670432 -0.230530 13.739967 0.302027 N 0.757750 -0.434096 13.634362 0.315306 N 0.646635 4.893537 5.761131 0.303941 N 0.448976 1.496059 6.106861 0.295309 O 8.234477 9.039951 0.645416 -0.494586 O 6.564238 6.600301 0.866370 -0.600745 O 8.622000 5.931952 1.411053 -0.543056 O 6.873705 5.522189 3.809324 -0.555411 O 6.624119 6.652651 5.724358 -0.553508 O 4.884875 9.147392 0.768465 -0.534963 O 6.542898 0.526521 1.584075 -0.534560 O 4.380590 0.968711 1.455841 -0.553487 O 5.407246 1.446408 4.149083 -0.559840 O 4.723964 0.499549 6.008957 -0.566689 O 4.806167 3.916770 8.604609 -0.544670 O 1.787653 3.314295 9.370716 -0.539595 O 2.201732 5.535577 9.446934 -0.539422 O 1.319245 4.488743 12.017756 -0.559058 O 2.524933 4.956006 13.867416 -0.525896 O 4.938560 7.249670 8.261864 -0.499436 O -3.625239 6.660044 13.520428 -0.575640 O -2.757004 5.929570 11.593608 -0.547591 O -3.077239 7.687216 9.121005 -0.537800 O 7.338800 5.612301 8.620952 -0.583157 O 6.187568 3.608523 6.153221 -0.916528 O -0.690737 5.241639 14.022523 -0.914778 O -2.786729 -0.302172 15.069616 -0.494588 O -1.116490 2.137478 14.848662 -0.600746 O -3.174252 2.805827 14.303979 -0.543062 O -1.425957 3.215590 11.905708 -0.555415 O -1.176371 2.085128 9.990674 -0.553510 O 0.562873 -0.409613 14.946567 -0.534958 O -1.095150 8.211258 14.130957 -0.534567 O 1.067158 7.769068 14.259191 -0.553486 O 0.040502 7.291371 11.565949 -0.559844 O 0.723784 8.238230 9.706075 -0.566696 O 0.641581 4.821009 7.110423 -0.544676 O 3.660095 5.423484 6.344316 -0.539601 O 3.246016 3.202202 6.268098 -0.539422 O 4.128503 4.249036 3.697276 -0.559057 O 2.922815 3.781773 1.847616 -0.525899 O 0.509188 1.488109 7.453168 -0.499435 O 9.072987 2.077735 2.194604 -0.575638 O 8.204752 2.808209 4.121424 -0.547592 O 8.524987 1.050563 6.594027 -0.537790 O -1.891052 3.125478 7.094080 -0.583155 O -0.739820 5.129256 9.561811 -0.916527 O 6.138485 3.496140 1.692509 -0.914781 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 Mn 1.066632 5.788580 15.124933 1.065822 108.108960 0.25332782E+04 0.87804291E+05 19.810748 17.517569 0.069559 1.829942 0.999563 52.958646 155.751457 0.389025 0.454251 -1.097393 0.004203 0.004549 -0.033275 0.033846 0.029200 -0.002733 -0.011348 0.024267 -0.152124 -0.052729 -0.004930 0.057659 22.236267 18.292932 -4.354477 0.833899 19.404922 0.527538 29.010948 4.657664 2 Mn 4.928053 2.242285 7.197956 1.075408 128.599637 0.34093302E+04 0.12562848E+06 20.195564 18.609966 0.033449 1.827155 0.999619 51.999640 151.112100 0.436349 0.380937 -1.161805 -0.024708 -0.015484 -0.007744 0.030170 0.030247 -0.012572 -0.082770 0.013380 -0.016827 -0.089157 -0.000483 0.089639 21.540140 17.621758 -0.756952 -0.270594 22.576618 7.613128 24.422044 4.775515 3 Mn 5.680570 5.422543 7.173912 1.061114 107.976373 0.25061298E+04 0.86673199E+05 19.811904 17.445718 0.089088 1.833915 0.999649 53.087077 156.214443 0.388883 0.455413 -1.096141 0.004315 0.005385 -0.033976 0.034670 -0.023353 0.020098 -0.012542 -0.029579 -0.186662 -0.067491 0.005239 0.062252 22.237702 19.486711 4.245372 -0.634894 18.791397 1.603530 28.434998 4.657117 4 Mn 6.123610 3.486160 3.935830 1.142611 102.967684 0.22327681E+04 0.74968195E+05 19.109205 16.468444 0.057623 1.844692 0.999846 50.478097 146.017830 0.400479 0.455505 -1.096863 -0.010721 -0.000134 0.001045 0.010773 -0.001388 0.003276 0.021342 -0.005731 0.109544 -0.024708 -0.019559 0.044267 21.739736 23.256791 0.049600 1.081736 23.139015 0.743991 18.823401 4.717559 5 Mn -2.118454 6.497174 14.953796 1.077777 131.009810 0.33724493E+04 0.12394265E+06 20.414840 18.507138 0.044051 1.831400 0.999610 51.850168 150.521591 0.437589 0.380859 -1.161765 -0.020684 0.034706 -0.007899 0.041167 -0.036983 -0.085058 0.005159 0.013897 -0.077756 -0.094667 -0.002266 0.096932 22.023080 21.702669 0.778959 8.046849 17.587799 0.729205 26.778773 4.772874 6 Mn 4.381116 2.949199 0.590099 1.065818 108.108943 0.25332772E+04 0.87804258E+05 19.810757 17.517574 0.069556 1.829941 0.999563 52.958672 155.751601 0.389024 0.454252 -1.097392 -0.004202 -0.004549 0.033275 0.033847 0.029197 -0.002732 -0.011353 0.024269 -0.152128 -0.052732 -0.004926 0.057657 22.236279 18.292969 -4.354498 0.833893 19.404938 0.527517 29.010930 4.657655 7 Mn 0.519695 6.495494 8.517076 1.075434 128.600125 0.34093401E+04 0.12562896E+06 20.195628 18.610000 0.033450 1.827154 0.999619 51.999698 151.112455 0.436348 0.380937 -1.161804 0.024708 0.015463 0.007765 0.030164 0.030244 -0.012573 -0.082738 0.013361 -0.016853 -0.089121 -0.000491 0.089613 21.540234 17.621791 -0.756948 -0.270596 22.576728 7.613223 24.422181 4.775514 8 Mn -0.232822 3.315236 8.541120 1.061124 107.976313 0.25061260E+04 0.86673029E+05 19.811887 17.445695 0.089094 1.833916 0.999649 53.087092 156.214407 0.388884 0.455412 -1.096142 -0.004314 -0.005385 0.033975 0.034668 -0.023351 0.020101 -0.012543 -0.029586 -0.186671 -0.067495 0.005242 0.062253 22.237692 19.486672 4.245371 -0.634922 18.791398 1.603499 28.435005 4.657138 9 Mn -0.675862 5.251619 11.779202 1.142619 102.967709 0.22327666E+04 0.74968129E+05 19.109198 16.468429 0.057631 1.844694 0.999846 50.478150 146.017926 0.400480 0.455504 -1.096864 0.010723 0.000134 -0.001043 0.010774 -0.001389 0.003276 0.021338 -0.005729 0.109547 -0.024708 -0.019557 0.044266 21.739736 23.256773 0.049611 1.081746 23.139029 0.743975 18.823406 4.717589 10 Mn 7.566202 2.240605 0.761236 1.077711 131.015396 0.33726372E+04 0.12395144E+06 20.415532 18.507757 0.043995 1.831375 0.999610 51.851066 150.525978 0.437577 0.380863 -1.161760 0.020669 -0.034706 0.007910 0.041162 -0.036980 -0.085033 0.005161 0.013902 -0.077744 -0.094639 -0.002272 0.096911 22.023832 21.703416 0.778985 8.047155 17.588370 0.729250 26.779710 4.772925 11 H 8.950494 -0.380312 2.291252 0.120776 1.181951 0.88708001E+01 0.90345310E+02 1.913735 1.791969 -1.407837 2.218141 0.992995 3.840369 11.347609 0.443031 1.357467 -0.690977 0.012577 0.036787 -0.014155 0.041374 0.006099 -0.005502 -0.000345 -0.010972 0.012815 -0.011853 0.003479 0.008374 1.955921 1.643389 0.369610 -0.074267 2.558630 -0.275567 1.665743 -0.000081 12 H 8.711077 -0.455721 4.560502 0.125845 0.984177 0.67352252E+01 0.64157642E+02 1.706432 1.568970 -1.232219 2.296986 0.995936 3.637466 10.461731 0.469139 1.370592 -0.687960 0.004853 0.025683 0.023302 0.035017 0.003449 -0.000291 -0.004349 -0.010256 0.013613 -0.008533 0.000022 0.008511 1.791022 1.432439 0.343662 0.184632 2.271637 0.517373 1.668989 -0.000136 13 H 7.588020 8.870966 5.572550 0.139100 0.948550 0.69223488E+01 0.65659643E+02 1.611601 1.555594 -0.834395 2.504032 0.999664 3.260840 9.024905 0.492596 1.310902 -0.703435 -0.008417 0.005128 0.043879 0.044973 0.000871 -0.004182 0.008900 -0.010316 0.041379 -0.013285 -0.004949 0.018235 1.610266 1.321125 0.051220 -0.103707 1.456017 -0.055728 2.053655 0.000080 14 H 4.073033 9.266264 5.674698 0.138213 0.993916 0.72491359E+01 0.69545599E+02 1.664182 1.592983 -0.885312 2.483791 0.999199 3.281995 9.130450 0.486357 1.312706 -0.703306 -0.002961 -0.005666 0.042756 0.043232 0.003471 -0.005388 -0.004537 -0.003825 0.026774 -0.008860 -0.003705 0.012565 1.673756 1.347313 -0.007602 -0.159950 1.524257 -0.031665 2.149696 0.000262 15 H 3.829643 7.284523 4.513357 0.137179 0.966236 0.65491005E+01 0.62093320E+02 1.708729 1.565601 -1.126002 2.363276 0.996342 3.541071 10.238126 0.460290 1.403497 -0.682303 -0.007243 -0.030280 0.022788 0.038583 0.003104 -0.004307 0.005151 -0.014651 0.019899 -0.012769 0.002015 0.010754 1.804615 1.438140 0.321933 -0.171745 2.338919 -0.492673 1.636786 -0.000299 16 H 4.274330 7.245240 2.215820 0.142293 0.953780 0.69427332E+01 0.66636796E+02 1.684427 1.607787 -1.119688 2.378765 0.996622 3.459624 9.987426 0.457051 1.396233 -0.684791 -0.000803 -0.048829 -0.016582 0.051574 0.007730 -0.000299 0.004548 -0.034808 0.001466 -0.019367 -0.000431 0.019798 1.714039 1.370712 0.097145 -0.005051 2.162560 0.327784 1.608844 0.000528 17 H 4.825843 3.829141 13.599789 0.143550 0.942206 0.67679845E+01 0.63651266E+02 1.591957 1.528873 -0.803715 2.526895 0.999734 3.150273 8.600693 0.502856 1.295135 -0.707598 0.006313 0.000015 0.045013 0.045453 0.000097 0.006663 -0.002060 0.008563 0.042395 -0.011569 -0.005004 0.016572 1.598447 1.435928 -0.040106 -0.027992 1.283227 -0.045799 2.076184 0.000380 18 H -4.397094 3.338986 12.443162 0.140423 0.923827 0.61477708E+01 0.57592263E+02 1.678283 1.529913 -1.233991 2.309456 0.994948 3.606991 10.495659 0.457944 1.427734 -0.676814 0.030979 -0.004156 0.020786 0.037537 -0.002482 -0.005143 0.005150 0.015810 0.010323 -0.011439 0.000031 0.011408 1.779707 2.301896 -0.329352 0.502715 1.423685 -0.189550 1.613540 -0.000212 19 H 6.731371 3.343327 10.118909 0.143699 0.926647 0.66703004E+01 0.63320970E+02 1.646439 1.571749 -1.072900 2.402487 0.997156 3.397515 9.722407 0.464571 1.388839 -0.686388 0.048727 -0.007925 -0.016216 0.051963 -0.008558 -0.002632 0.002098 0.032967 0.002891 -0.019155 0.000534 0.018620 1.675763 2.070614 -0.204569 -0.302976 1.384986 0.055529 1.571688 0.000573 20 H 3.096712 7.868224 9.861183 0.115247 1.169347 0.86899361E+01 0.87857068E+02 1.877917 1.755983 -1.393330 2.218329 0.993411 3.846081 11.242630 0.455292 1.330624 -0.695951 -0.038405 0.008712 -0.015641 0.042373 -0.005396 0.000906 -0.001925 0.011772 0.015910 -0.010771 0.003849 0.006922 1.922088 2.523492 -0.294779 0.326103 1.587548 -0.073174 1.655224 0.000065 21 H 3.258871 8.000201 12.198008 0.137026 1.019992 0.69972495E+01 0.66907572E+02 1.724334 1.585401 -1.018816 2.416164 0.997595 3.399599 9.614297 0.475528 1.347045 -0.694923 -0.022763 0.013998 0.026336 0.037519 -0.008135 0.002284 0.004020 0.008727 0.028651 -0.014881 0.004454 0.010427 1.805953 2.215235 -0.407272 -0.499081 1.521625 0.236209 1.680999 -0.000151 22 H 5.036759 6.903716 13.071764 0.113933 1.044178 0.80134416E+01 0.78868895E+02 1.718654 1.672287 -0.958437 2.431373 0.997862 3.479644 9.821087 0.475538 1.308681 -0.703490 -0.007849 -0.014485 0.036551 0.040092 -0.006960 -0.008481 -0.006732 0.005582 0.030393 -0.016634 0.001764 0.014870 1.708603 1.592413 0.015564 -0.071919 1.435624 -0.168949 2.097770 -0.000096 23 H 6.983260 3.419084 6.381874 0.425008 0.400784 0.24931102E+01 0.19451446E+02 1.135330 1.117603 -1.646707 2.264378 0.996602 2.720379 8.306061 0.417860 1.878734 -0.605490 0.022566 -0.000592 0.001003 0.022596 0.000598 -0.000992 0.001782 0.003753 -0.006668 -0.003621 0.000430 0.003192 1.149090 1.363298 -0.096257 0.043643 1.034930 0.007878 1.049042 0.004207 24 H -0.883265 4.447414 14.256677 0.426297 0.402095 0.25059315E+01 0.19566865E+02 1.135512 1.118616 -1.641139 2.267736 0.996596 2.712283 8.271196 0.418919 1.872509 -0.606293 -0.000713 -0.023129 0.001459 0.023186 0.000045 0.002262 0.000731 -0.004244 -0.003868 -0.003682 0.000731 0.002951 1.148123 1.030723 0.089750 0.007968 1.358805 -0.037328 1.054842 0.004192 25 H -3.241059 -2.127865 13.423780 0.120774 1.181952 0.88708154E+01 0.90345492E+02 1.913736 1.791970 -1.407835 2.218142 0.992995 3.840371 11.347611 0.443031 1.357466 -0.690978 -0.012577 -0.036787 0.014155 0.041374 0.006099 -0.005502 -0.000345 -0.010972 0.012813 -0.011853 0.003479 0.008375 1.955922 1.643390 0.369610 -0.074267 2.558631 -0.275567 1.665744 -0.000083 26 H -3.263329 9.193500 11.154530 0.125843 0.984178 0.67352308E+01 0.64157717E+02 1.706434 1.568971 -1.232222 2.296984 0.995936 3.637469 10.461746 0.469138 1.370594 -0.687959 -0.004853 -0.025683 -0.023302 0.035017 0.003449 -0.000291 -0.004349 -0.010256 0.013613 -0.008533 0.000022 0.008511 1.791024 1.432441 0.343663 0.184632 2.271641 0.517374 1.668991 -0.000137 27 H -2.140272 -0.133187 10.142482 0.139097 0.948553 0.69223725E+01 0.65659930E+02 1.611605 1.555597 -0.834397 2.504031 0.999664 3.260845 9.024926 0.492595 1.310903 -0.703435 0.008418 -0.005128 -0.043880 0.044973 0.000871 -0.004182 0.008900 -0.010316 0.041379 -0.013286 -0.004949 0.018235 1.610270 1.321128 0.051221 -0.103707 1.456021 -0.055728 2.053661 0.000079 28 H 1.374715 -0.528485 10.040334 0.138204 0.993927 0.72492328E+01 0.69546762E+02 1.664195 1.592995 -0.885321 2.483785 0.999199 3.282018 9.130530 0.486355 1.312708 -0.703306 0.002960 0.005666 -0.042757 0.043232 0.003472 -0.005388 -0.004537 -0.003825 0.026774 -0.008860 -0.003705 0.012565 1.673769 1.347322 -0.007602 -0.159952 1.524269 -0.031665 2.149715 0.000262 29 H 1.618105 1.453256 11.201675 0.137175 0.966247 0.65491907E+01 0.62094388E+02 1.708742 1.565611 -1.126010 2.363270 0.996342 3.541096 10.238215 0.460288 1.403496 -0.682304 0.007243 0.030280 -0.022788 0.038583 0.003104 -0.004307 0.005151 -0.014651 0.019899 -0.012769 0.002015 0.010754 1.804629 1.438149 0.321937 -0.171747 2.338940 -0.492678 1.636798 -0.000301 30 H 1.173418 1.492539 13.499212 0.142287 0.953782 0.69427500E+01 0.66637001E+02 1.684431 1.607791 -1.119687 2.378765 0.996622 3.459630 9.987449 0.457050 1.396236 -0.684790 0.000804 0.048829 0.016583 0.051574 0.007730 -0.000299 0.004548 -0.034808 0.001467 -0.019367 -0.000431 0.019798 1.714043 1.370715 0.097145 -0.005051 2.162566 0.327786 1.608848 0.000527 31 H 0.621905 4.908638 2.115243 0.143544 0.942214 0.67680649E+01 0.63652234E+02 1.591970 1.528885 -0.803714 2.526895 0.999734 3.150293 8.600772 0.502852 1.295139 -0.707597 -0.006314 -0.000015 -0.045013 0.045453 0.000097 0.006663 -0.002060 0.008563 0.042396 -0.011569 -0.005004 0.016573 1.598460 1.435939 -0.040106 -0.027993 1.283236 -0.045800 2.076204 0.000381 32 H -1.295158 5.398793 3.271870 0.140422 0.923826 0.61477649E+01 0.57592200E+02 1.678282 1.529913 -1.233992 2.309456 0.994948 3.606991 10.495662 0.457944 1.427735 -0.676814 -0.030979 0.004156 -0.020786 0.037537 -0.002482 -0.005143 0.005150 0.015809 0.010323 -0.011439 0.000031 0.011408 1.779706 2.301894 -0.329351 0.502714 1.423686 -0.189549 1.613539 -0.000211 33 H -1.283623 5.394452 5.596123 0.143693 0.926649 0.66703213E+01 0.63321227E+02 1.646443 1.571753 -1.072903 2.402486 0.997156 3.397524 9.722442 0.464569 1.388843 -0.686387 -0.048727 0.007926 0.016215 0.051963 -0.008558 -0.002632 0.002098 0.032967 0.002891 -0.019155 0.000534 0.018621 1.675767 2.070620 -0.204570 -0.302976 1.384990 0.055529 1.571692 0.000575 34 H 2.351036 0.869555 5.853849 0.115255 1.169330 0.86897733E+01 0.87854946E+02 1.877892 1.755962 -1.393313 2.218338 0.993411 3.846039 11.242450 0.455298 1.330617 -0.695952 0.038404 -0.008711 0.015641 0.042373 -0.005396 0.000906 -0.001925 0.011772 0.015911 -0.010772 0.003849 0.006923 1.922061 2.523451 -0.294772 0.326096 1.587529 -0.073173 1.655204 0.000063 35 H 2.188877 0.737578 3.517024 0.137030 1.019994 0.69972702E+01 0.66907815E+02 1.724334 1.585401 -1.018818 2.416163 0.997595 3.399604 9.614312 0.475529 1.347042 -0.694923 0.022763 -0.013998 -0.026336 0.037519 -0.008135 0.002284 0.004020 0.008727 0.028651 -0.014881 0.004454 0.010426 1.805954 2.215236 -0.407272 -0.499081 1.521626 0.236210 1.680999 -0.000151 36 H 0.410989 1.834063 2.643268 0.113934 1.044182 0.80134907E+01 0.78869522E+02 1.718661 1.672293 -0.958449 2.431368 0.997861 3.479656 9.821139 0.475537 1.308683 -0.703490 0.007849 0.014485 -0.036551 0.040092 -0.006960 -0.008482 -0.006732 0.005581 0.030394 -0.016635 0.001764 0.014871 1.708609 1.592419 0.015564 -0.071919 1.435629 -0.168950 2.097779 -0.000094 37 H -1.535512 5.318695 9.333158 0.425011 0.400790 0.24931597E+01 0.19451920E+02 1.135338 1.117611 -1.646705 2.264376 0.996602 2.720402 8.306138 0.417860 1.878722 -0.605491 -0.022565 0.000593 -0.001003 0.022595 0.000598 -0.000993 0.001782 0.003753 -0.006668 -0.003622 0.000430 0.003192 1.149098 1.363308 -0.096258 0.043643 1.034937 0.007878 1.049049 0.004208 38 H 6.331013 4.290365 1.458355 0.426293 0.402097 0.25059461E+01 0.19566995E+02 1.135514 1.118617 -1.641119 2.267742 0.996596 2.712286 8.271192 0.418920 1.872503 -0.606294 0.000714 0.023129 -0.001459 0.023186 0.000045 0.002262 0.000730 -0.004245 -0.003869 -0.003682 0.000731 0.002952 1.148125 1.030724 0.089751 0.007968 1.358809 -0.037329 1.054843 0.004193 39 C 8.396047 10.087058 2.709272 -0.032163 27.940699 0.38728351E+03 0.89025665E+04 8.186415 6.716245 -0.012408 1.997898 0.999080 27.948408 81.132023 0.610049 0.436773 -1.044854 -0.012788 -0.018072 -0.017915 0.028479 -0.008758 -0.010123 0.009377 0.008339 -0.041961 -0.019458 -0.002406 0.021864 8.833978 5.106267 1.975354 0.349557 11.508940 1.502245 9.886728 0.008272 40 C 8.240163 10.044801 4.045049 -0.115617 30.406447 0.42794025E+03 0.10076333E+05 8.634483 7.026237 -0.087030 1.958056 0.998382 29.236323 85.634833 0.601302 0.432607 -1.048338 -0.018968 -0.015597 0.014914 0.028732 -0.014530 -0.003433 -0.003325 -0.002256 0.020611 -0.018895 0.007753 0.011142 9.458184 5.653298 2.864443 0.156681 13.049377 0.506561 9.671877 -0.002264 41 C 7.764057 8.882864 4.659507 -0.085225 30.523035 0.42425156E+03 0.99585157E+04 8.624837 6.982002 -0.008038 1.979368 0.999553 29.056581 84.715795 0.605574 0.430891 -1.050367 0.005239 0.012300 -0.012002 0.017966 -0.010816 0.003962 0.015428 0.012046 0.007330 -0.023016 0.007745 0.015271 9.445143 5.511226 2.592007 -0.478771 13.884850 -0.321010 8.939353 0.011227 42 C 7.559020 7.758709 3.895756 -0.101022 38.482409 0.49123176E+03 0.11882435E+05 9.931216 7.429659 -0.056364 1.968570 0.999401 29.102165 84.294882 0.600903 0.421388 -1.063237 0.026032 0.023312 -0.008937 0.036070 -0.020258 -0.002377 0.012283 0.001451 0.010328 -0.024056 0.000099 0.023957 11.669419 6.316144 3.066958 -1.405492 16.135076 -1.919725 12.557035 0.000953 43 C 6.957602 6.527913 4.525929 0.611794 21.896780 0.24006557E+03 0.49331701E+04 7.239957 5.527521 0.078908 2.089096 0.999567 22.144280 62.275621 0.624522 0.477268 -1.014364 -0.017538 -0.048147 0.026772 0.057814 -0.038210 0.037573 -0.001425 0.101642 -0.075556 -0.056237 -0.031549 0.087787 8.315533 5.125396 1.592122 -1.669683 10.578070 -0.848674 9.243133 0.012692 44 C 7.748493 7.788110 2.534835 -0.018174 35.584187 0.47917904E+03 0.11542562E+05 9.560714 7.484441 -0.218514 1.928475 0.999152 28.343055 82.470385 0.580029 0.438381 -1.050643 0.019810 0.015762 0.023158 0.034310 -0.012951 0.007047 -0.025660 0.073263 -0.123885 -0.057257 -0.003588 0.060844 10.718794 5.334765 1.186204 -0.801459 12.993660 0.187260 13.827959 0.010322 45 C 7.630796 6.661101 1.521215 0.575799 22.501407 0.27529539E+03 0.58793711E+04 7.412053 5.958867 -0.362024 1.913975 0.999241 24.084099 70.025792 0.592945 0.483682 -1.006645 -0.019440 -0.041174 -0.030858 0.055004 0.059842 -0.039286 -0.057379 -0.036073 0.080647 -0.076054 -0.032299 0.108354 8.107255 8.396163 -1.789856 1.884214 8.483331 1.425279 7.442271 0.008904 46 C 4.813286 10.357956 2.717129 0.007870 37.262609 0.45771791E+03 0.10908804E+05 9.928938 7.345579 -0.302606 1.914168 0.998562 27.696084 80.371082 0.581355 0.442064 -1.047604 0.007094 -0.032200 0.010178 0.034507 -0.014182 0.009755 0.018980 0.090539 -0.092717 -0.051885 -0.011516 0.063401 11.670511 5.352319 0.828171 -1.587324 15.668756 0.479453 13.990457 0.021554 47 C 5.368696 0.301195 1.854374 0.617689 19.693852 0.24276551E+03 0.50461845E+04 6.982223 5.734970 -0.308644 1.953844 0.999246 23.105629 67.230246 0.579994 0.508050 -0.990016 0.015927 0.039403 -0.032734 0.053645 0.002156 0.004363 0.063553 -0.069170 0.160321 -0.061473 -0.036840 0.098312 7.586166 7.549835 -0.328889 -0.223971 8.978069 -2.685164 6.230595 0.013854 48 C 5.002264 0.472182 4.799371 0.643309 20.916164 0.23070607E+03 0.47109299E+04 7.174418 5.516497 -0.025658 2.071723 0.999223 21.764399 61.738260 0.606400 0.494651 -1.001707 0.011569 0.039981 0.037195 0.055819 -0.039320 0.025541 -0.022943 0.127395 -0.125639 -0.066242 -0.036209 0.102451 8.190203 4.824065 0.787261 -1.190003 10.998586 2.070551 8.747958 0.013747 49 C 4.567981 10.427900 4.068622 -0.081908 39.442493 0.48123108E+03 0.11543267E+05 10.053645 7.322818 0.057600 2.018920 0.999312 28.173216 80.404853 0.611078 0.417863 -1.068939 0.005052 -0.030149 -0.002391 0.030663 -0.007514 0.003687 -0.021567 0.035339 0.014609 -0.032999 0.009538 0.023461 12.083591 5.622107 0.973956 -1.391003 18.064780 2.360458 12.563886 0.000751 50 C 4.216406 9.244304 4.755369 -0.054884 30.306937 0.40931793E+03 0.95159750E+04 8.601746 6.867869 0.037740 2.007446 0.999329 28.293906 81.918656 0.609676 0.432130 -1.050310 0.025502 -0.006819 -0.005194 0.026904 -0.008573 0.009917 -0.022090 0.042273 -0.046841 -0.036618 0.001464 0.035154 9.558397 4.944695 1.067055 -1.005688 14.633156 -0.177283 9.097340 0.023217 51 C 4.085575 8.060375 4.070193 -0.094488 30.778957 0.42665682E+03 0.10028326E+05 8.717838 7.022858 -0.087718 1.966217 0.998017 28.783350 83.952864 0.601141 0.433491 -1.048873 0.028722 0.002392 0.011295 0.030956 -0.008351 -0.002313 0.008559 0.003707 0.050930 -0.017896 -0.002353 0.020250 9.712622 5.296173 1.543248 -1.444567 13.447988 -0.887037 10.393706 -0.000292 52 C 4.343550 8.039177 2.695128 -0.034710 28.921867 0.39680351E+03 0.91598659E+04 8.389494 6.814927 0.017933 2.012750 0.998740 27.710646 80.122090 0.604525 0.438913 -1.045524 0.026596 0.002765 0.005594 0.027318 -0.006239 0.007174 -0.007611 -0.018601 -0.049875 -0.020096 -0.001751 0.021847 9.258746 5.018559 1.282924 -1.620988 11.502168 -1.602428 11.255512 0.022707 53 C 2.431229 4.337447 9.724462 0.611679 20.388688 0.25321395E+03 0.53149186E+04 7.151353 5.865049 -0.289082 1.957463 0.999156 23.324470 68.023187 0.572810 0.509433 -0.990124 -0.042004 0.018833 -0.033628 0.057008 -0.005877 -0.063750 0.008214 0.062351 0.160797 -0.058631 -0.039346 0.097977 7.827741 9.160496 0.669362 2.622337 8.066597 0.001347 6.256131 0.013570 54 C 3.640264 4.059797 10.590360 0.002923 37.076316 0.46665385E+03 0.11169700E+05 9.890643 7.409286 -0.261803 1.924841 0.998647 27.863381 80.889446 0.580057 0.441153 -1.048704 0.025263 -0.006366 0.008522 0.027411 0.021633 -0.017697 0.002505 -0.088424 -0.091642 -0.050144 -0.014377 0.064521 11.592281 15.460112 -1.195748 -0.232855 5.219055 0.135748 14.097674 0.021951 55 C 2.372108 4.542787 12.686745 0.603421 22.425027 0.24390760E+03 0.50230574E+04 7.326639 5.554929 0.166142 2.119615 0.999679 22.068062 61.766804 0.626903 0.474420 -1.017703 -0.045800 0.017413 0.025783 0.055369 0.022513 -0.000453 -0.050173 -0.111120 -0.084210 -0.055551 -0.038464 0.094016 8.456877 10.561977 -0.917517 -1.122359 4.926548 2.009071 9.882107 0.018059 56 C 3.629086 4.107847 11.987426 -0.078694 38.938094 0.48979321E+03 0.11799500E+05 9.965060 7.385278 0.016459 1.998823 0.999418 28.445581 81.333801 0.608840 0.417592 -1.069209 0.027966 -0.002100 -0.003495 0.028262 0.022563 0.022599 0.002279 -0.029362 0.014444 -0.038080 0.005987 0.032093 11.870899 16.944586 -2.507419 -2.204617 5.813939 0.729933 12.854172 0.003106 57 C 4.815061 3.823305 12.671030 -0.055467 29.696513 0.40105079E+03 0.92825811E+04 8.499594 6.816106 -0.010327 1.994402 0.999163 28.178760 81.583943 0.609161 0.434415 -1.048220 0.011113 0.008108 -0.004448 0.014458 0.013466 0.018863 -0.003521 -0.050313 -0.054606 -0.037989 0.000326 0.037663 9.398252 14.057883 -2.001546 -0.401456 5.079288 -0.233139 9.057586 0.021097 58 C 5.960558 3.537556 11.981140 -0.088770 30.829716 0.42512239E+03 0.99991163E+04 8.783606 7.051232 -0.206174 1.930856 0.997923 28.795454 84.453535 0.593760 0.438578 -1.044161 -0.009814 0.016752 0.006755 0.020557 0.010593 -0.013854 0.006328 -0.024038 0.032304 -0.027451 0.010497 0.016954 9.803728 13.623653 -2.244197 0.725409 5.454988 -0.669462 10.332542 -0.001097 59 C 5.959425 3.542604 10.596646 -0.036396 28.761112 0.40185783E+03 0.93008907E+04 8.352344 6.855247 0.034736 2.017131 0.998786 27.775036 80.271145 0.603461 0.438536 -1.046316 -0.000779 0.024984 -0.003142 0.025193 0.003759 0.007684 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27.608950 73.608406 0.678116 0.363630 -1.136109 0.006882 0.024968 -0.007216 0.026886 -0.014636 0.006638 -0.057191 0.074341 -0.071571 -0.082000 0.023838 0.058163 9.839055 7.013151 2.846653 -1.167400 14.712066 -1.334083 7.791946 0.042564 134 O 0.723784 8.238230 9.706075 -0.566696 32.279314 0.48633039E+03 0.11395497E+05 7.951924 6.760680 0.524815 2.235157 0.996299 26.969401 69.865330 0.741692 0.352436 -1.144878 -0.009504 0.005001 0.046319 0.047547 -0.037960 -0.005874 0.013696 0.084040 0.059310 -0.067827 0.017435 0.050391 8.590614 5.971180 -0.575179 -1.407479 8.190106 2.908202 11.610554 0.033196 135 O 0.641581 4.821009 7.110423 -0.544676 48.379077 0.74326509E+03 0.19343037E+05 10.608953 8.503725 -0.046562 2.017966 0.995640 29.007398 78.911509 0.645088 0.364843 -1.136258 0.019865 -0.036547 -0.102040 0.110193 0.000224 0.008068 -0.007505 -0.024464 0.514676 -0.098261 -0.073768 0.172029 12.295974 7.832149 0.430873 -1.473804 7.112388 0.656976 21.943385 0.053718 136 O 3.660095 5.423484 6.344316 -0.539601 36.445746 0.58787771E+03 0.14477177E+05 8.785626 7.581198 0.095381 2.088355 0.993479 27.813776 74.427671 0.678405 0.366623 -1.131014 0.007673 -0.015400 0.010455 0.020133 0.056058 -0.039550 0.023497 -0.022511 0.014711 -0.083202 0.027057 0.056146 9.600578 11.128600 4.100233 2.582067 9.768622 1.544088 7.904512 0.039592 137 O 3.246016 3.202202 6.268098 -0.539422 34.195204 0.62489281E+03 0.15617793E+05 8.362917 7.831740 -0.088238 2.037541 0.990934 27.735237 74.648523 0.665809 0.368080 -1.130446 -0.006597 0.027633 -0.000777 0.028421 -0.013877 -0.046821 -0.008284 -0.047600 -0.013733 -0.063471 0.027980 0.035491 8.531725 8.374196 -1.426534 1.180914 10.830347 -0.904740 6.390633 0.049534 138 O 4.128503 4.249036 3.697276 -0.559057 38.366457 0.60955615E+03 0.15097214E+05 8.999867 7.670124 0.169132 2.118205 0.994016 27.522028 73.059448 0.683283 0.361928 -1.138448 -0.025372 0.005375 -0.015257 0.030090 0.033186 0.039727 -0.032196 -0.038827 -0.024510 -0.073632 0.028054 0.045579 9.891139 15.211488 -0.514948 2.272759 6.226666 0.353874 8.235263 0.043512 139 O 2.922815 3.781773 1.847616 -0.525899 36.911065 0.52215937E+03 0.12432429E+05 8.756503 7.040588 0.445688 2.220543 0.995414 26.603190 69.070836 0.722615 0.355997 -1.144023 -0.003899 0.005049 0.013193 0.014654 0.021809 0.004587 0.013847 -0.109858 0.114824 -0.078269 0.024651 0.053618 10.036713 7.330962 -1.150926 -2.718216 6.763040 3.780703 16.016138 0.046865 140 O 0.509188 1.488109 7.453168 -0.499435 33.632653 0.53134491E+03 0.12689183E+05 8.237416 7.132273 0.574623 2.237976 0.997518 27.165002 70.323181 0.714395 0.359013 -1.143161 -0.013505 -0.011516 -0.065803 0.068154 0.023318 0.000227 0.020139 -0.047337 0.700291 -0.150087 -0.084589 0.234675 8.937553 5.997628 -0.145180 0.201644 6.046803 0.805693 14.768228 0.034057 141 O 9.072987 2.077735 2.194604 -0.575638 34.521567 0.51462409E+03 0.12235593E+05 8.350661 6.972598 0.480243 2.216628 0.996318 27.313554 71.378398 0.727178 0.354267 -1.142887 0.007538 0.005482 0.050418 0.051272 0.047850 0.008563 0.004371 -0.061115 0.068176 -0.068461 0.020518 0.047943 9.194505 8.730855 0.466854 4.017400 6.099384 1.060638 12.753276 0.038066 142 O 8.204752 2.808209 4.121424 -0.547592 39.138037 0.61155983E+03 0.15158538E+05 9.170329 7.689809 0.113145 2.103268 0.992657 27.441310 72.861773 0.681497 0.362596 -1.137978 0.019749 -0.007071 0.007312 0.022215 0.012158 -0.058257 0.011455 -0.076222 -0.070689 -0.085283 0.033322 0.051961 10.289305 15.352062 -4.049913 -1.338712 8.059205 1.337834 7.456649 0.041489 143 O 8.524987 1.050563 6.594027 -0.537790 30.708222 0.49542188E+03 0.11652694E+05 7.653531 6.837429 0.807333 2.298989 0.998219 27.557849 71.331120 0.735891 0.353868 -1.144671 0.015828 0.003950 0.003554 0.016696 0.036541 0.091633 -0.039168 -0.072942 -0.086559 -0.132764 0.065542 0.067222 7.998946 8.855303 3.499773 0.036447 9.307249 0.342334 5.834284 0.011443 144 O -1.891052 3.125478 7.094080 -0.583155 37.289864 0.62380164E+03 0.15581332E+05 8.853928 7.785840 0.192777 2.105233 0.993662 28.516232 76.689656 0.672903 0.364415 -1.133451 -0.039615 -0.018673 -0.016236 0.046708 -0.025171 0.056825 0.021127 -0.101158 0.004258 -0.094914 0.036862 0.058052 9.442799 8.073434 0.163056 0.871255 10.368403 3.880466 9.886559 0.037672 145 O -0.739820 5.129256 9.561811 -0.916527 43.188975 0.90396564E+03 0.24770844E+05 9.651820 9.157407 -0.464860 1.859586 0.992854 32.904779 92.655296 0.642529 0.347876 -1.146810 0.032349 -0.038542 0.041877 0.065464 -0.007400 0.012028 -0.002215 0.110050 -0.133011 -0.045694 -0.033193 0.078887 10.162963 11.070599 -0.503395 -1.089912 8.731979 1.252401 10.686310 0.150845 146 O 6.138485 3.496140 1.692509 -0.914781 42.745895 0.89627935E+03 0.24497997E+05 9.569456 9.108552 -0.449304 1.866135 0.992674 32.780259 92.066713 0.645554 0.347126 -1.147890 -0.041001 -0.031263 0.041878 0.066424 0.008241 0.001155 -0.014798 -0.109565 -0.132176 -0.046196 -0.032979 0.079175 10.056202 8.376221 0.290173 0.846489 10.993740 1.389796 10.798644 0.151999 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 49.992249 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= 29420 The rms potential error without charges in kcal/mol is= 8.20406 The rms potential error with partial charges in kcal/mol is= 1.62229 The RRMSE value at monopole order= 0.19774 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.62890 The RRMSE value at monopole order with cloud penetration is= 0.19855 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30070 The RRMSE value at dipole order= 0.03665 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29715 The RRMSE value at dipole order with cloud penetration= 0.03622 ****************************************************** 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.