56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.166800 0.000000 0.000000 }, { 0.763084 9.822804 0.000000 }, { -3.583400 -0.000000 11.841899 }] Co 2.173242 4.911402 5.920949 1.058309 Co -1.410158 4.911402 5.920949 1.061632 H 1.762654 1.406626 7.510132 0.108949 H -1.444556 0.861460 7.465133 0.111462 H 3.517375 2.969434 1.025508 0.131343 H 3.505666 2.993991 3.320468 0.134779 H -0.999570 8.416178 7.510132 0.110607 H 2.207640 8.961344 7.465133 0.109826 H 4.412509 6.853370 1.025508 0.130272 H 4.424218 6.828813 3.320468 0.136222 H 2.583830 8.416178 4.331767 0.108949 H 5.791040 8.961344 4.376766 0.111462 H 0.829109 6.853370 10.816391 0.131343 H 0.840818 6.828813 8.521431 0.134779 H 5.346054 1.406626 4.331767 0.110607 H 2.138844 0.861460 4.376766 0.109826 H -0.066025 2.969434 10.816391 0.130271 H -0.077734 2.993991 8.521431 0.136222 C 3.777378 1.389927 7.443107 -0.025324 C 2.500751 0.842797 7.476975 -0.108577 C 4.857173 0.519626 7.462765 -0.117108 C 3.967245 2.865312 7.236348 0.608072 C 3.698001 3.763116 1.475501 -0.170471 C 3.694388 3.771957 2.846556 0.004504 C 4.152506 8.432877 7.443107 -0.024017 C 5.429133 8.980007 7.476975 -0.111024 C 3.072711 9.303178 7.462765 -0.115152 C 3.962639 6.957492 7.236348 0.604613 C 4.231883 6.059688 1.475501 -0.169614 C 4.235496 6.050847 2.846556 0.002632 C 0.569106 8.432877 4.398792 -0.025324 C 1.845733 8.980007 4.364924 -0.108577 C -0.510689 9.303178 4.379134 -0.117108 C 0.379239 6.957492 4.605551 0.608072 C 0.648483 6.059688 10.366398 -0.170472 C 0.652096 6.050847 8.995343 0.004505 C 0.193978 1.389927 4.398792 -0.024017 C -1.082649 0.842797 4.364924 -0.111024 C 1.273773 0.519626 4.379134 -0.115151 C 0.383845 2.865312 4.605551 0.604612 C 0.114601 3.763116 10.366398 -0.169613 C 0.110988 3.771957 8.995343 0.002632 C 3.964942 4.911402 0.743671 0.082900 C 0.381542 4.911402 11.098228 0.082899 N 3.964942 4.911402 3.498097 0.360977 N 0.381542 4.911402 8.343802 0.360977 O 2.952094 3.599075 7.333451 -0.586830 O 5.135275 3.241525 6.953326 -0.581130 O 4.977790 6.223729 7.333451 -0.585294 O 2.794609 6.581279 6.953326 -0.580251 O 1.394390 6.223729 4.508448 -0.586830 O -0.788791 6.581279 4.888573 -0.581131 O -0.631306 3.599075 4.508448 -0.585294 O 1.551875 3.241525 4.888573 -0.580252 O 3.964942 4.911402 4.834811 -0.522336 O 0.381542 4.911402 7.007088 -0.522335 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 2.173242 4.911402 5.920949 1.058309 79.952054 0.15257886E+04 0.45957050E+05 15.473051 13.011514 0.504380 2.056490 0.995323 43.802110 114.852196 0.488715 0.416095 -1.137145 -0.000000 -0.000000 -0.000000 0.000000 0.030442 -0.018603 -0.049493 -0.127387 -0.075039 -0.061123 -0.043238 0.104362 18.432523 21.022981 0.915635 -1.455951 19.387293 -0.033723 14.887295 2.797529 2 Co -1.410158 4.911402 5.920949 1.061632 79.837257 0.15228743E+04 0.45839819E+05 15.451091 12.993402 0.498699 2.056094 0.995288 43.711338 114.515898 0.489457 0.415732 -1.137581 -0.000000 0.000000 -0.000000 0.000000 0.029032 0.025355 0.050435 -0.123696 -0.079617 -0.065348 -0.039298 0.104646 18.406078 20.988552 0.917955 1.451301 19.363454 0.030162 14.866227 2.805185 3 H 1.762654 1.406626 7.510132 0.108949 1.008760 0.72089301E+01 0.69672585E+02 1.723224 1.616457 -1.038213 2.386448 0.996771 3.632631 10.438299 0.466258 1.359218 -0.691119 -0.031220 0.021631 -0.002376 0.038055 -0.004132 -0.001224 -0.001030 0.015256 -0.046864 -0.015762 -0.000752 0.016513 1.782534 2.038627 -0.462888 -0.058148 1.949735 0.068344 1.359239 0.000045 4 H -1.444556 0.861460 7.465133 0.111462 1.008183 0.71990944E+01 0.69009098E+02 1.674841 1.579159 -0.909912 2.444346 0.998623 3.465510 9.665878 0.491895 1.298989 -0.704511 0.036211 0.012156 -0.003266 0.038336 -0.000055 0.002380 0.001532 0.018817 -0.051240 -0.017383 -0.000727 0.018110 1.723421 2.182800 0.323252 0.021683 1.664525 0.027592 1.322940 0.000114 5 H 3.517375 2.969434 1.025508 0.131343 1.008017 0.71888534E+01 0.67586672E+02 1.564710 1.495708 -0.822024 2.502095 0.999609 3.086768 8.012034 0.558264 1.166985 -0.737557 -0.007026 -0.030534 -0.016942 0.035619 0.006497 0.000091 0.001361 -0.024884 0.010367 -0.015767 0.003259 0.012508 1.571646 1.232294 0.112359 0.059668 1.698039 0.262875 1.784605 -0.000329 6 H 3.505666 2.993991 3.320468 0.134779 0.969934 0.67242912E+01 0.63774684E+02 1.678151 1.559435 -1.043862 2.405287 0.997713 3.415542 9.676204 0.476195 1.356187 -0.692513 -0.010364 -0.041668 0.020836 0.047726 0.006134 0.004923 -0.000951 -0.035440 0.013245 -0.021913 0.005368 0.016546 1.752558 1.473182 0.168219 -0.153102 2.001191 -0.484058 1.783303 -0.000046 7 H -0.999570 8.416178 7.510132 0.110607 1.006640 0.71875340E+01 0.69373760E+02 1.716314 1.610538 -1.022206 2.393170 0.996987 3.622234 10.381747 0.468919 1.353298 -0.692277 0.031005 -0.022132 -0.002597 0.038183 -0.004036 0.001088 0.000808 0.015805 -0.046285 -0.015527 -0.001084 0.016611 1.775087 2.029396 -0.459499 0.057733 1.941083 -0.067878 1.354783 0.000044 8 H 2.207640 8.961344 7.465133 0.109826 1.009328 0.72094957E+01 0.69134248E+02 1.676352 1.580562 -0.915304 2.442222 0.998623 3.468339 9.675776 0.491550 1.299420 -0.704448 -0.037313 -0.012191 -0.003439 0.039405 -0.000040 -0.002550 -0.001745 0.018707 -0.050615 -0.017244 -0.000732 0.017976 1.724973 2.184796 0.323725 -0.021719 1.666142 -0.027633 1.323981 0.000112 9 H 4.412509 6.853370 1.025508 0.130272 1.006920 0.71776896E+01 0.67441816E+02 1.562106 1.493389 -0.816041 2.503898 0.999613 3.086434 8.003492 0.559460 1.165178 -0.737992 0.006934 0.031158 -0.017381 0.036346 0.006382 0.000057 -0.001136 -0.024952 0.009639 -0.015626 0.003091 0.012535 1.569005 1.230613 0.112015 -0.059488 1.694932 -0.262022 1.781469 -0.000326 10 H 4.424218 6.828813 3.320468 0.136222 0.966231 0.66949906E+01 0.63454676E+02 1.677107 1.558543 -1.050771 2.403657 0.997624 3.411147 9.674071 0.474978 1.360564 -0.691660 0.010212 0.041116 0.020144 0.046911 0.006459 -0.004754 0.001009 -0.034907 0.013751 -0.021797 0.005476 0.016321 1.751457 1.472433 0.167940 0.152887 1.999767 0.483508 1.782169 -0.000044 11 H 2.583830 8.416178 4.331767 0.108949 1.008761 0.72089377E+01 0.69672669E+02 1.723224 1.616458 -1.038213 2.386449 0.996771 3.632632 10.438299 0.466258 1.359216 -0.691119 0.031220 -0.021631 0.002376 0.038055 -0.004132 -0.001224 -0.001030 0.015256 -0.046864 -0.015761 -0.000752 0.016513 1.782534 2.038627 -0.462889 -0.058148 1.949735 0.068344 1.359240 0.000045 12 H 5.791040 8.961344 4.376766 0.111462 1.008184 0.71991004E+01 0.69009171E+02 1.674842 1.579160 -0.909912 2.444346 0.998623 3.465511 9.665882 0.491895 1.298989 -0.704511 -0.036211 -0.012155 0.003266 0.038336 -0.000055 0.002380 0.001532 0.018817 -0.051240 -0.017383 -0.000727 0.018110 1.723422 2.182801 0.323253 0.021683 1.664525 0.027592 1.322941 0.000114 13 H 0.829109 6.853370 10.816391 0.131343 1.008017 0.71888481E+01 0.67586602E+02 1.564709 1.495707 -0.822023 2.502096 0.999609 3.086767 8.012027 0.558264 1.166984 -0.737557 0.007026 0.030534 0.016942 0.035619 0.006497 0.000091 0.001361 -0.024884 0.010367 -0.015767 0.003259 0.012508 1.571645 1.232293 0.112359 0.059668 1.698038 0.262874 1.784603 -0.000329 14 H 0.840818 6.828813 8.521431 0.134779 0.969935 0.67242981E+01 0.63774768E+02 1.678152 1.559436 -1.043864 2.405286 0.997713 3.415544 9.676212 0.476195 1.356187 -0.692513 0.010364 0.041668 -0.020836 0.047726 0.006134 0.004923 -0.000951 -0.035440 0.013245 -0.021913 0.005368 0.016546 1.752560 1.473183 0.168219 -0.153102 2.001192 -0.484059 1.783304 -0.000046 15 H 5.346054 1.406626 4.331767 0.110607 1.006641 0.71875383E+01 0.69373810E+02 1.716315 1.610538 -1.022207 2.393170 0.996987 3.622235 10.381750 0.468919 1.353298 -0.692277 -0.031005 0.022132 0.002597 0.038183 -0.004036 0.001089 0.000808 0.015805 -0.046285 -0.015527 -0.001084 0.016611 1.775088 2.029396 -0.459499 0.057733 1.941084 -0.067878 1.354783 0.000044 16 H 2.138844 0.861460 4.376766 0.109826 1.009328 0.72094962E+01 0.69134252E+02 1.676351 1.580562 -0.915304 2.442222 0.998623 3.468339 9.675775 0.491551 1.299420 -0.704448 0.037313 0.012191 0.003439 0.039405 -0.000040 -0.002550 -0.001745 0.018707 -0.050615 -0.017244 -0.000732 0.017976 1.724973 2.184796 0.323725 -0.021719 1.666142 -0.027633 1.323981 0.000112 17 H -0.066025 2.969434 10.816391 0.130271 1.006924 0.71777245E+01 0.67442237E+02 1.562111 1.493393 -0.816043 2.503897 0.999613 3.086441 8.003520 0.559459 1.165180 -0.737992 -0.006934 -0.031158 0.017381 0.036346 0.006382 0.000057 -0.001136 -0.024952 0.009639 -0.015626 0.003091 0.012535 1.569010 1.230617 0.112015 -0.059488 1.694938 -0.262023 1.781476 -0.000326 18 H -0.077734 2.993991 8.521431 0.136222 0.966231 0.66949944E+01 0.63454726E+02 1.677108 1.558544 -1.050771 2.403657 0.997624 3.411149 9.674080 0.474978 1.360565 -0.691659 -0.010212 -0.041116 -0.020144 0.046911 0.006459 -0.004754 0.001009 -0.034907 0.013751 -0.021797 0.005476 0.016321 1.751458 1.472434 0.167940 0.152887 1.999768 0.483508 1.782170 -0.000044 19 C 3.777378 1.389927 7.443107 -0.025324 37.260661 0.43899161E+03 0.10286065E+05 9.700659 6.977598 0.070292 2.028420 0.999387 27.324535 76.953646 0.628530 0.415898 -1.070712 -0.007082 -0.047233 -0.010423 0.048885 -0.004120 -0.004017 0.011185 0.013433 0.022680 -0.016061 0.000770 0.015291 11.928731 11.650370 0.781918 -0.194744 19.241449 -1.149408 4.894376 0.004814 20 C 2.500751 0.842797 7.476975 -0.108577 34.127130 0.44321797E+03 0.10529589E+05 9.292143 7.143628 -0.074565 1.947815 0.999553 29.837311 87.829541 0.597118 0.431769 -1.048687 0.018368 -0.014592 -0.024994 0.034279 -0.024854 0.002111 -0.000989 0.031347 -0.003617 -0.028781 -0.001377 0.030158 10.734133 11.243384 1.278188 -0.227432 16.144169 0.075858 4.814845 0.000585 21 C 4.857173 0.519626 7.462765 -0.117108 33.794026 0.43515043E+03 0.10266277E+05 9.139300 7.010560 -0.008094 1.964972 0.999602 29.665243 86.350978 0.612964 0.423543 -1.056234 -0.021389 -0.013334 -0.025210 0.035649 0.012533 0.003272 0.000611 0.055651 -0.015384 -0.027954 -0.005415 0.033369 10.575400 10.620816 -0.312937 0.057848 16.364094 -0.162416 4.741289 0.000666 22 C 3.967245 2.865312 7.236348 0.608072 24.605376 0.24931150E+03 0.51799313E+04 7.859071 5.654495 -0.133075 2.014314 0.999404 22.571090 64.155031 0.612982 0.480924 -1.010841 0.010386 0.067897 -0.011769 0.069688 0.002672 0.027373 0.043891 0.026221 0.277528 -0.071729 -0.037719 0.109447 9.526532 10.866998 0.181850 -0.788198 13.163024 -1.151628 4.549574 0.002649 23 C 3.698001 3.763116 1.475501 -0.170471 34.006495 0.41816798E+03 0.97159618E+04 9.086243 6.791241 0.256928 2.054557 0.999757 29.082611 82.559504 0.637371 0.413598 -1.068209 -0.000850 0.002924 0.007744 0.008321 0.005086 0.002099 0.015169 -0.007480 -0.028121 -0.018088 -0.000696 0.018784 10.962789 4.939375 0.869657 -0.485735 8.331617 -1.666605 19.617377 -0.006303 24 C 3.694388 3.771957 2.846556 0.004504 30.168967 0.36796572E+03 0.83104885E+04 8.592225 6.519774 0.127238 2.062384 0.999136 26.505256 75.064772 0.626034 0.433201 -1.052104 -0.003936 0.016390 0.005064 0.017600 -0.001426 0.001140 -0.000174 0.009787 -0.032168 -0.010785 0.000264 0.010521 10.182547 5.248289 1.115431 -0.290270 8.981982 -0.233040 16.317369 0.007759 25 C 4.152506 8.432877 7.443107 -0.024017 37.225716 0.43850741E+03 0.10272213E+05 9.696278 6.974826 0.062970 2.026336 0.999453 27.309017 76.908562 0.628489 0.416027 -1.070595 0.008320 0.045632 -0.010787 0.047622 -0.002542 0.004379 -0.011367 0.013597 0.020522 -0.015906 0.001140 0.014766 11.922981 11.643324 0.780182 0.194371 19.232942 1.148711 4.892678 0.004810 26 C 5.429133 8.980007 7.476975 -0.111024 34.209975 0.44455018E+03 0.10568784E+05 9.306374 7.155025 -0.075915 1.946884 0.999555 29.883364 87.986168 0.596580 0.431850 -1.048675 -0.019427 0.016871 -0.025014 0.035885 -0.022771 -0.001459 0.000888 0.031479 0.003234 -0.028220 0.000968 0.027253 10.750708 11.257470 1.286630 0.227396 16.172422 -0.075398 4.822232 0.000565 27 C 3.072711 9.303178 7.462765 -0.115152 33.794793 0.43518090E+03 0.10267506E+05 9.140799 7.011639 -0.004396 1.966004 0.999582 29.663640 86.357529 0.612788 0.423644 -1.056137 0.019908 0.013239 -0.025022 0.034608 0.014170 -0.003811 -0.000479 0.053894 -0.019110 -0.027270 -0.006721 0.033991 10.577359 10.622033 -0.314137 -0.057897 16.368296 0.162605 4.741750 0.000636 28 C 3.962639 6.957492 7.236348 0.604613 24.637954 0.24970226E+03 0.51895476E+04 7.862565 5.656643 -0.131203 2.014677 0.999374 22.588189 64.191312 0.613300 0.480536 -1.011149 -0.011710 -0.067674 -0.012672 0.069839 0.003363 -0.028154 -0.043740 0.026209 0.282180 -0.072136 -0.038909 0.111045 9.531117 10.871719 0.181884 0.788751 13.170354 1.152341 4.551276 0.002569 29 C 4.231883 6.059688 1.475501 -0.169614 34.039483 0.41861041E+03 0.97293298E+04 9.094803 6.796927 0.257565 2.054472 0.999731 29.095731 82.624191 0.636776 0.413853 -1.067988 0.001540 -0.001722 0.007162 0.007525 0.004537 -0.002515 -0.015324 -0.006897 -0.030685 -0.018808 0.000088 0.018720 10.974437 4.943923 0.869969 0.486650 8.337295 1.671128 19.642094 -0.006214 30 C 4.235496 6.050847 2.846556 0.002632 30.201433 0.36847072E+03 0.83248701E+04 8.598302 6.523952 0.121142 2.060307 0.999109 26.521473 75.127740 0.625867 0.433161 -1.052112 0.003294 -0.016893 0.004868 0.017887 -0.001085 -0.001484 0.000205 0.013188 -0.032431 -0.010908 -0.001277 0.012185 10.190416 5.252254 1.115819 0.290411 8.987015 0.233638 16.331979 0.007731 31 C 0.569106 8.432877 4.398792 -0.025324 37.260658 0.43899158E+03 0.10286064E+05 9.700657 6.977596 0.070294 2.028420 0.999387 27.324534 76.953630 0.628530 0.415898 -1.070712 0.007082 0.047233 0.010423 0.048885 -0.004120 -0.004018 0.011185 0.013433 0.022681 -0.016061 0.000770 0.015292 11.928729 11.650368 0.781918 -0.194744 19.241445 -1.149408 4.894375 0.004814 32 C 1.845733 8.980007 4.364924 -0.108577 34.127114 0.44321770E+03 0.10529580E+05 9.292140 7.143626 -0.074564 1.947815 0.999553 29.837302 87.829500 0.597119 0.431769 -1.048687 -0.018368 0.014592 0.024994 0.034279 -0.024854 0.002111 -0.000989 0.031347 -0.003617 -0.028781 -0.001377 0.030158 10.734129 11.243380 1.278187 -0.227432 16.144163 0.075858 4.814843 0.000585 33 C -0.510689 9.303178 4.379134 -0.117108 33.794007 0.43515010E+03 0.10266267E+05 9.139296 7.010557 -0.008094 1.964972 0.999602 29.665232 86.350931 0.612965 0.423543 -1.056234 0.021389 0.013334 0.025211 0.035649 0.012533 0.003272 0.000610 0.055651 -0.015383 -0.027954 -0.005415 0.033369 10.575395 10.620812 -0.312936 0.057848 16.364087 -0.162416 4.741287 0.000667 34 C 0.379239 6.957492 4.605551 0.608072 24.605379 0.24931152E+03 0.51799317E+04 7.859070 5.654495 -0.133077 2.014314 0.999404 22.571090 64.155025 0.612982 0.480924 -1.010841 -0.010386 -0.067897 0.011769 0.069688 0.002672 0.027373 0.043891 0.026221 0.277528 -0.071728 -0.037719 0.109447 9.526532 10.866998 0.181850 -0.788197 13.163025 -1.151628 4.549574 0.002648 35 C 0.648483 6.059688 10.366398 -0.170472 34.006497 0.41816803E+03 0.97159630E+04 9.086242 6.791241 0.256929 2.054557 0.999757 29.082614 82.559506 0.637371 0.413598 -1.068209 0.000850 -0.002924 -0.007744 0.008321 0.005086 0.002099 0.015169 -0.007479 -0.028121 -0.018088 -0.000696 0.018784 10.962788 4.939374 0.869657 -0.485735 8.331617 -1.666606 19.617372 -0.006304 36 C 0.652096 6.050847 8.995343 0.004505 30.168964 0.36796570E+03 0.83104877E+04 8.592224 6.519773 0.127239 2.062384 0.999136 26.505257 75.064773 0.626034 0.433200 -1.052104 0.003936 -0.016390 -0.005064 0.017600 -0.001426 0.001140 -0.000174 0.009787 -0.032169 -0.010786 0.000264 0.010521 10.182544 5.248288 1.115431 -0.290270 8.981983 -0.233042 16.317362 0.007758 37 C 0.193978 1.389927 4.398792 -0.024017 37.225721 0.43850745E+03 0.10272214E+05 9.696279 6.974827 0.062970 2.026336 0.999453 27.309018 76.908568 0.628489 0.416027 -1.070595 -0.008320 -0.045632 0.010787 0.047622 -0.002542 0.004379 -0.011367 0.013597 0.020523 -0.015906 0.001140 0.014766 11.922983 11.643326 0.780183 0.194371 19.232945 1.148712 4.892679 0.004810 38 C -1.082649 0.842797 4.364924 -0.111024 34.209973 0.44455013E+03 0.10568783E+05 9.306374 7.155025 -0.075916 1.946883 0.999555 29.883362 87.986163 0.596580 0.431850 -1.048675 0.019427 -0.016871 0.025014 0.035885 -0.022771 -0.001458 0.000888 0.031479 0.003235 -0.028220 0.000968 0.027253 10.750708 11.257470 1.286631 0.227396 16.172423 -0.075398 4.822232 0.000565 39 C 1.273773 0.519626 4.379134 -0.115151 33.794782 0.43518072E+03 0.10267501E+05 9.140796 7.011637 -0.004395 1.966005 0.999582 29.663633 86.357498 0.612788 0.423643 -1.056138 -0.019908 -0.013239 0.025022 0.034608 0.014170 -0.003811 -0.000480 0.053894 -0.019109 -0.027271 -0.006721 0.033991 10.577356 10.622030 -0.314138 -0.057897 16.368291 0.162605 4.741749 0.000635 40 C 0.383845 2.865312 4.605551 0.604612 24.637970 0.24970242E+03 0.51895520E+04 7.862570 5.656645 -0.131206 2.014676 0.999374 22.588200 64.191360 0.613299 0.480537 -1.011149 0.011710 0.067674 0.012672 0.069839 0.003363 -0.028154 -0.043740 0.026209 0.282179 -0.072136 -0.038909 0.111045 9.531122 10.871726 0.181884 0.788752 13.170363 1.152342 4.551279 0.002569 41 C 0.114601 3.763116 10.366398 -0.169613 34.039506 0.41861068E+03 0.97293384E+04 9.094809 6.796930 0.257563 2.054471 0.999731 29.095746 82.624269 0.636776 0.413853 -1.067988 -0.001540 0.001722 -0.007162 0.007525 0.004537 -0.002515 -0.015325 -0.006898 -0.030685 -0.018808 0.000088 0.018721 10.974445 4.943926 0.869970 0.486649 8.337301 1.671125 19.642108 -0.006214 42 C 0.110988 3.771957 8.995343 0.002632 30.201460 0.36847108E+03 0.83248806E+04 8.598308 6.523956 0.121141 2.060306 0.999109 26.521489 75.127812 0.625866 0.433162 -1.052112 -0.003294 0.016893 -0.004869 0.017887 -0.001085 -0.001484 0.000205 0.013188 -0.032431 -0.010908 -0.001277 0.012185 10.190425 5.252258 1.115820 0.290411 8.987021 0.233637 16.331996 0.007731 43 C 3.964942 4.911402 0.743671 0.082900 38.893968 0.39902872E+03 0.91096801E+04 10.026824 6.640734 -0.030776 2.002066 0.999338 26.085029 72.007789 0.647363 0.414438 -1.073954 0.000008 0.000312 0.010210 0.010215 0.008257 -0.000545 -0.000178 -0.033593 -0.002148 -0.018372 -0.000707 0.019079 13.959826 5.304693 0.902751 -0.000015 8.796934 0.000533 27.777850 0.005214 44 C 0.381542 4.911402 11.098228 0.082899 38.893988 0.39902895E+03 0.91096868E+04 10.026827 6.640735 -0.030776 2.002066 0.999338 26.085038 72.007822 0.647363 0.414438 -1.073954 -0.000008 -0.000312 -0.010210 0.010215 0.008257 -0.000545 -0.000178 -0.033593 -0.002148 -0.018372 -0.000707 0.019079 13.959831 5.304694 0.902751 -0.000015 8.796938 0.000533 27.777859 0.005214 45 N 3.964942 4.911402 3.498097 0.360977 22.087596 0.25372584E+03 0.51419525E+04 6.612697 5.171508 -0.167440 2.068038 0.998526 20.521860 52.350816 0.764613 0.395276 -1.093203 0.000742 -0.000131 0.079350 0.079353 0.017621 -0.000076 -0.000365 -0.062042 0.148239 -0.060383 0.010966 0.049417 7.595442 4.329335 0.877577 -0.000127 7.447435 0.000063 11.009557 -0.011860 46 N 0.381542 4.911402 8.343802 0.360977 22.087611 0.25372601E+03 0.51419569E+04 6.612700 5.171509 -0.167440 2.068038 0.998526 20.521868 52.350841 0.764613 0.395276 -1.093203 -0.000742 0.000131 -0.079350 0.079353 0.017621 -0.000076 -0.000365 -0.062042 0.148239 -0.060383 0.010966 0.049417 7.595445 4.329336 0.877578 -0.000127 7.447438 0.000062 11.009562 -0.011859 47 O 2.952094 3.599075 7.333451 -0.586830 41.427161 0.61690519E+03 0.15410368E+05 9.628694 7.802169 0.019255 2.036534 0.996744 29.007948 78.748436 0.662625 0.370036 -1.125894 0.035882 -0.012085 0.013961 0.040354 -0.037277 0.024547 0.037779 0.037475 0.093147 -0.076169 0.026158 0.050011 11.145810 13.593983 -5.715447 -0.275490 13.166989 -0.673553 6.676456 0.036076 48 O 5.135275 3.241525 6.953326 -0.581130 44.385577 0.65386103E+03 0.16519082E+05 10.015644 7.984701 0.143255 2.082035 0.996871 28.705475 77.541456 0.663044 0.365648 -1.132931 -0.032115 -0.006482 0.009346 0.034069 0.027332 -0.003648 0.018825 0.078967 0.112404 -0.070131 0.028919 0.041212 11.752857 16.239271 5.251952 -1.368007 12.057751 -1.605781 6.961550 0.036180 49 O 4.977790 6.223729 7.333451 -0.585294 41.410241 0.61659450E+03 0.15400548E+05 9.626066 7.800182 0.031971 2.040118 0.996741 29.002887 78.727427 0.662718 0.370034 -1.125904 -0.038633 0.015031 0.014629 0.043959 -0.039862 -0.024212 -0.038113 0.037650 0.088087 -0.077791 0.029402 0.048389 11.142762 13.589043 -5.714057 0.275373 13.164347 0.672973 6.674896 0.035971 50 O 2.794609 6.581279 6.953326 -0.580251 44.291805 0.65219835E+03 0.16465635E+05 9.999432 7.973023 0.142836 2.082213 0.996802 28.674797 77.417001 0.663758 0.365509 -1.133105 0.032584 0.006323 0.009801 0.034608 0.026918 0.003617 -0.018903 0.078074 0.112390 -0.069568 0.028326 0.041242 11.732315 16.210251 5.241552 1.366036 12.035550 1.602395 6.951143 0.036121 51 O 1.394390 6.223729 4.508448 -0.586830 41.427138 0.61690470E+03 0.15410352E+05 9.628688 7.802165 0.019256 2.036534 0.996744 29.007943 78.748405 0.662626 0.370036 -1.125894 -0.035882 0.012085 -0.013961 0.040354 -0.037277 0.024546 0.037779 0.037474 0.093147 -0.076169 0.026158 0.050011 11.145804 13.593976 -5.715445 -0.275490 13.166983 -0.673553 6.676452 0.036076 52 O -0.788791 6.581279 4.888573 -0.581131 44.385586 0.65386111E+03 0.16519085E+05 10.015646 7.984702 0.143251 2.082034 0.996871 28.705476 77.541468 0.663044 0.365648 -1.132931 0.032115 0.006482 -0.009346 0.034069 0.027332 -0.003648 0.018825 0.078968 0.112404 -0.070131 0.028919 0.041212 11.752861 16.239275 5.251955 -1.368008 12.057757 -1.605781 6.961550 0.036180 53 O -0.631306 3.599075 4.508448 -0.585294 41.410273 0.61659500E+03 0.15400563E+05 9.626069 7.800184 0.031973 2.040119 0.996741 29.002903 78.727475 0.662718 0.370033 -1.125904 0.038633 -0.015031 -0.014629 0.043959 -0.039862 -0.024212 -0.038113 0.037650 0.088085 -0.077791 0.029402 0.048389 11.142766 13.589050 -5.714061 0.275373 13.164352 0.672974 6.674897 0.035971 54 O 1.551875 3.241525 4.888573 -0.580252 44.291830 0.65219870E+03 0.16465647E+05 9.999438 7.973026 0.142832 2.082212 0.996802 28.674803 77.417037 0.663758 0.365509 -1.133104 -0.032584 -0.006323 -0.009801 0.034608 0.026918 0.003617 -0.018902 0.078075 0.112390 -0.069568 0.028326 0.041242 11.732322 16.210263 5.241557 1.366037 12.035558 1.602396 6.951146 0.036121 55 O 3.964942 4.911402 4.834811 -0.522336 48.948395 0.72467046E+03 0.18767675E+05 10.780629 8.450166 -0.103957 2.001946 0.996882 28.824190 78.600088 0.640052 0.369506 -1.130989 -0.000810 0.000103 -0.092951 0.092954 -0.004909 -0.000055 -0.000349 0.014518 0.404146 -0.076121 -0.058595 0.134716 13.112844 13.033728 -0.100026 -0.000507 7.185326 -0.000202 19.119478 0.041269 56 O 0.381542 4.911402 7.007088 -0.522335 48.948374 0.72467007E+03 0.18767661E+05 10.780624 8.450162 -0.103954 2.001947 0.996882 28.824183 78.600047 0.640052 0.369506 -1.130989 0.000810 -0.000103 0.092951 0.092955 -0.004909 -0.000055 -0.000349 0.014519 0.404147 -0.076122 -0.058595 0.134716 13.112837 13.033713 -0.100026 -0.000507 7.185323 -0.000203 19.119475 0.041269 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.000327 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= 33249 The rms potential error without charges in kcal/mol is= 4.74385 The rms potential error with partial charges in kcal/mol is= 0.69772 The RRMSE value at monopole order= 0.14708 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70009 The RRMSE value at monopole order with cloud penetration is= 0.14758 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48281 The RRMSE value at dipole order= 0.10177 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46561 The RRMSE value at dipole order with cloud penetration= 0.09815 ****************************************************** 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.