64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.336100 0.000000 0.000000 }, { 0.000000 10.749600 0.000000 }, { -0.190476 0.000000 14.026707 }] Cu 6.516057 9.759562 12.345326 0.835308 Cu 0.534329 4.384762 8.694735 0.835309 Cu 0.629567 0.990038 1.681381 0.835308 Cu 6.611295 6.364838 5.331972 0.835307 H 2.551773 8.094449 11.378465 0.129999 H 3.304964 4.882468 8.153725 0.108855 H 0.810026 6.817396 10.525641 0.109825 H 4.498613 2.719649 9.661596 0.129999 H 3.745422 10.257268 12.886336 0.108856 H 6.240360 1.442596 10.514420 0.109825 H 4.593851 2.655151 2.648242 0.129999 H 3.840660 5.867132 5.872982 0.108855 H 6.335598 3.932204 3.501066 0.109825 H 2.647011 8.029951 4.365111 0.129999 H 3.400202 0.492332 1.140371 0.108856 H 0.905264 9.307004 3.512287 0.109825 C 5.166766 8.103048 10.754276 0.560580 C 4.026933 7.245230 10.253523 0.032011 C 4.229843 6.304640 9.249211 -0.052999 C 2.728760 7.435498 10.716404 -0.138365 C 3.157303 5.545719 8.817188 0.044173 C 5.565667 6.010101 8.606787 0.623849 C 1.695320 6.664752 10.214248 0.107752 C 1.883620 2.728248 10.285784 0.560580 C 3.023453 1.870430 10.786538 0.032011 C 2.820543 0.929840 11.790850 -0.052998 C 4.321626 2.060698 10.323656 -0.138365 C 3.893083 0.170919 12.222872 0.044173 C 1.484719 0.635301 12.433273 0.623849 C 5.355066 1.289952 10.825812 0.107753 C 1.978858 2.646552 3.272431 0.560580 C 3.118691 3.504370 3.773184 0.032011 C 2.915781 4.444960 4.777496 -0.052999 C 4.416864 3.314102 3.310303 -0.138365 C 3.988321 5.203881 5.209519 0.044173 C 1.579957 4.739499 5.419920 0.623850 C 5.450304 4.084848 3.812459 0.107752 C 5.262004 8.021352 3.740923 0.560580 C 4.122171 8.879170 3.240169 0.032011 C 4.325081 9.819760 2.235857 -0.052998 C 2.823998 8.688902 3.703051 -0.138365 C 3.252541 10.578681 1.803835 0.044174 C 5.660905 10.114299 1.593434 0.623849 C 1.790558 9.459648 3.200895 0.107753 N 1.911664 5.709113 9.301109 -0.187141 N 5.138722 0.334313 11.738951 -0.187141 N 5.233960 5.040487 4.725598 -0.187140 N 2.006902 10.415287 2.287756 -0.187141 O 5.206054 8.281492 12.020888 -0.528003 O 5.684750 6.214344 7.400771 -0.580177 O 6.432518 5.503795 9.383446 -0.544294 O 5.945265 8.576031 9.933714 -0.521374 O 1.844332 2.906692 9.019173 -0.528003 O 1.365636 0.839544 13.639289 -0.580178 O 0.617868 0.128995 11.656614 -0.544293 O 1.105121 3.201231 11.106347 -0.521375 O 1.939570 2.468108 2.005819 -0.528004 O 1.460874 4.535256 6.625936 -0.580177 O 0.713106 5.245805 4.643261 -0.544294 O 1.200359 2.173569 4.092993 -0.521375 O 5.301292 7.842908 5.007534 -0.528003 O 5.779988 9.910056 0.387418 -0.580177 O 6.527756 10.620605 2.370093 -0.544295 O 6.040503 7.548369 2.920360 -0.521375 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 6.516057 9.759562 12.345326 0.835308 52.916939 0.92714644E+03 0.24716011E+05 12.425555 10.698938 0.848793 2.177786 0.998916 41.357215 102.834811 0.496263 0.462982 -1.104496 0.045259 -0.079947 0.058755 0.109051 0.015755 -0.020422 -0.071327 0.051856 -0.121848 -0.096850 0.023377 0.073473 14.164101 17.490005 2.900528 1.610009 13.323956 1.967166 11.678343 0.712671 2 Cu 0.534329 4.384762 8.694735 0.835309 52.916854 0.92714444E+03 0.24715940E+05 12.425526 10.698913 0.848809 2.177791 0.998916 41.357242 102.834772 0.496264 0.462981 -1.104497 -0.045259 -0.079948 -0.058756 0.109052 -0.015754 -0.020422 0.071330 0.051856 -0.121863 -0.096855 0.023381 0.073474 14.164068 17.489964 -2.900522 1.610006 13.323928 -1.967162 11.678311 0.712674 3 Cu 0.629567 0.990038 1.681381 0.835308 52.917071 0.92714901E+03 0.24716085E+05 12.425532 10.698917 0.848839 2.177798 0.998916 41.357436 102.835209 0.496266 0.462979 -1.104499 -0.045258 0.079949 -0.058756 0.109052 0.015757 -0.020422 -0.071332 0.051857 -0.121876 -0.096859 0.023380 0.073479 14.164077 17.489980 2.900530 1.610004 13.323935 1.967162 11.678318 0.712679 4 Cu 6.611295 6.364838 5.331972 0.835307 52.917011 0.92714789E+03 0.24716055E+05 12.425549 10.698932 0.848809 2.177790 0.998916 41.357314 102.835003 0.496264 0.462981 -1.104497 0.045259 0.079948 0.058757 0.109053 -0.015752 -0.020420 0.071331 0.051856 -0.121866 -0.096857 0.023384 0.073473 14.164094 17.489997 -2.900528 1.610009 13.323953 -1.967167 11.678333 0.712664 5 H 2.551773 8.094449 11.378465 0.129999 1.179543 0.85539986E+01 0.85255376E+02 1.838157 1.705809 -1.055754 2.388501 0.996768 3.474540 9.748955 0.481760 1.275625 -0.710652 -0.004817 0.025763 0.029050 0.039126 0.001165 -0.005417 0.012286 0.002343 0.009774 -0.013830 0.000021 0.013809 1.905901 1.609624 -0.094610 -0.114992 2.160180 0.669958 1.947899 0.000983 6 H 3.304964 4.882468 8.153725 0.108855 1.194028 0.89606242E+01 0.91325301E+02 1.915372 1.790328 -1.365715 2.229716 0.993309 3.859769 11.341940 0.448018 1.341399 -0.694289 0.009488 -0.034866 -0.035617 0.050737 -0.007600 -0.008728 0.013774 -0.001990 -0.012262 -0.015181 -0.005228 0.020410 1.981721 1.671066 0.001831 -0.057064 2.021952 0.481644 2.252144 0.000992 7 H 0.810026 6.817396 10.525641 0.109825 1.280233 0.91918026E+01 0.93574898E+02 1.963388 1.781978 -1.165882 2.328478 0.995388 3.660257 10.489204 0.464421 1.295494 -0.705636 -0.046554 0.008107 0.018059 0.050587 0.000727 -0.009210 0.005565 0.016178 0.000736 -0.012359 -0.002021 0.014379 2.059693 2.959044 -0.187556 -0.306339 1.614945 0.167691 1.605091 0.001416 8 H 4.498613 2.719649 9.661596 0.129999 1.179542 0.85539859E+01 0.85255228E+02 1.838156 1.705809 -1.055753 2.388502 0.996768 3.474539 9.748955 0.481759 1.275626 -0.710652 0.004817 0.025763 -0.029050 0.039126 -0.001165 -0.005417 -0.012286 0.002343 0.009774 -0.013830 0.000021 0.013809 1.905901 1.609624 0.094610 -0.114992 2.160180 -0.669957 1.947898 0.000983 9 H 3.745422 10.257268 12.886336 0.108856 1.194029 0.89606301E+01 0.91325376E+02 1.915372 1.790328 -1.365715 2.229716 0.993309 3.859769 11.341941 0.448018 1.341399 -0.694289 -0.009488 -0.034866 0.035617 0.050737 0.007600 -0.008728 -0.013774 -0.001990 -0.012262 -0.015181 -0.005228 0.020410 1.981721 1.671067 -0.001831 -0.057064 2.021951 -0.481644 2.252145 0.000991 10 H 6.240360 1.442596 10.514420 0.109825 1.280232 0.91917961E+01 0.93574833E+02 1.963389 1.781979 -1.165882 2.328478 0.995388 3.660257 10.489211 0.464421 1.295496 -0.705636 0.046554 0.008107 -0.018059 0.050587 -0.000727 -0.009210 -0.005565 0.016178 0.000735 -0.012359 -0.002021 0.014379 2.059694 2.959046 0.187556 -0.306339 1.614945 -0.167692 1.605091 0.001416 11 H 4.593851 2.655151 2.648242 0.129999 1.179545 0.85540163E+01 0.85255617E+02 1.838161 1.705813 -1.055755 2.388501 0.996768 3.474544 9.748978 0.481758 1.275627 -0.710652 0.004816 -0.025763 -0.029050 0.039126 0.001165 -0.005416 0.012286 0.002343 0.009774 -0.013830 0.000021 0.013809 1.905905 1.609627 -0.094610 -0.114993 2.160185 0.669960 1.947903 0.000983 12 H 3.840660 5.867132 5.872982 0.108855 1.194028 0.89606249E+01 0.91325312E+02 1.915372 1.790328 -1.365715 2.229716 0.993309 3.859769 11.341941 0.448018 1.341399 -0.694289 -0.009488 0.034866 0.035617 0.050737 -0.007600 -0.008728 0.013774 -0.001990 -0.012262 -0.015181 -0.005228 0.020410 1.981721 1.671067 0.001831 -0.057064 2.021952 0.481644 2.252144 0.000992 13 H 6.335598 3.932204 3.501066 0.109825 1.280234 0.91918137E+01 0.93575062E+02 1.963392 1.781981 -1.165883 2.328477 0.995388 3.660261 10.489227 0.464420 1.295496 -0.705636 0.046554 -0.008107 -0.018059 0.050587 0.000727 -0.009210 0.005565 0.016178 0.000735 -0.012359 -0.002021 0.014379 2.059696 2.959049 -0.187556 -0.306340 1.614947 0.167692 1.605093 0.001416 14 H 2.647011 8.029951 4.365111 0.129999 1.179542 0.85539843E+01 0.85255210E+02 1.838157 1.705809 -1.055753 2.388502 0.996768 3.474538 9.748953 0.481759 1.275627 -0.710652 -0.004817 -0.025763 0.029050 0.039126 -0.001165 -0.005417 -0.012286 0.002343 0.009774 -0.013830 0.000021 0.013809 1.905901 1.609624 0.094610 -0.114992 2.160180 -0.669958 1.947898 0.000983 15 H 3.400202 0.492332 1.140371 0.108856 1.194028 0.89606257E+01 0.91325328E+02 1.915372 1.790328 -1.365714 2.229716 0.993309 3.859770 11.341947 0.448018 1.341400 -0.694289 0.009488 0.034866 -0.035617 0.050737 0.007600 -0.008728 -0.013774 -0.001991 -0.012262 -0.015181 -0.005228 0.020410 1.981721 1.671067 -0.001831 -0.057064 2.021951 -0.481644 2.252145 0.000991 16 H 0.905264 9.307004 3.512287 0.109825 1.280231 0.91917886E+01 0.93574741E+02 1.963389 1.781978 -1.165881 2.328478 0.995388 3.660256 10.489208 0.464421 1.295496 -0.705636 -0.046554 -0.008107 0.018059 0.050588 -0.000727 -0.009210 -0.005565 0.016178 0.000735 -0.012359 -0.002021 0.014379 2.059693 2.959045 0.187556 -0.306338 1.614945 -0.167691 1.605090 0.001416 17 C 5.166766 8.103048 10.754276 0.560580 23.176303 0.27027237E+03 0.57020270E+04 7.528498 5.857552 -0.178652 1.993070 0.999049 22.852188 64.418062 0.609841 0.476060 -1.018370 0.026693 0.014810 0.031068 0.043556 -0.096473 -0.000297 -0.013870 -0.057295 -0.132917 -0.080527 -0.042977 0.123504 8.638377 8.395700 3.305660 0.986989 8.014339 2.979744 9.505091 0.000229 18 C 4.026933 7.245230 10.253523 0.032011 35.796958 0.41947226E+03 0.97003490E+04 9.450515 6.843455 0.035590 2.029573 0.999248 26.373678 73.362688 0.632620 0.418677 -1.070829 -0.022690 -0.015443 -0.008288 0.028671 -0.014687 0.002290 -0.046321 -0.036601 0.105213 -0.045193 -0.023144 0.068337 11.328599 13.477964 2.583618 0.340646 11.151695 5.377190 9.356137 -0.000446 19 C 4.229843 6.304640 9.249211 -0.052999 38.824033 0.44825695E+03 0.10536643E+05 9.919867 7.039691 0.059443 2.027990 0.998988 27.220560 76.273215 0.628521 0.414583 -1.073747 -0.013173 0.021210 0.008524 0.026382 -0.007579 0.020291 -0.047445 -0.022672 0.065696 -0.040706 -0.023983 0.064689 12.064820 15.788933 0.601988 -2.178209 10.247850 4.803516 10.157675 0.016011 20 C 2.728760 7.435498 10.716404 -0.138365 32.506593 0.41903638E+03 0.97473266E+04 8.802147 6.797561 0.251706 2.063078 0.999704 28.752291 81.836865 0.636776 0.413510 -1.067594 0.012900 -0.007140 -0.003842 0.015236 -0.004862 0.000207 -0.009780 -0.023693 0.061613 -0.023145 -0.001627 0.024772 9.918165 12.858259 1.827375 -0.097948 9.330065 3.829839 7.566172 0.010070 21 C 3.157303 5.545719 8.817188 0.044173 29.282502 0.37029323E+03 0.84136228E+04 8.429870 6.544720 0.055876 2.024738 0.999400 27.254272 78.553117 0.621443 0.433778 -1.047082 -0.045461 0.019759 0.021427 0.054002 -0.028621 -0.003475 -0.035279 -0.064682 0.103942 -0.063371 -0.000097 0.063469 9.593730 13.095297 1.925185 -0.564277 8.013191 2.710847 7.672701 0.002996 22 C 5.565667 6.010101 8.606787 0.623849 24.170922 0.24784849E+03 0.51494280E+04 7.810980 5.673572 -0.290936 1.962923 0.998984 22.577918 64.478597 0.605306 0.487033 -1.006196 0.047218 0.011700 -0.005604 0.048968 0.072097 0.033368 0.036565 -0.108303 -0.141300 -0.076846 -0.049983 0.126829 9.208115 11.525182 -2.200550 -0.476768 5.224760 -0.588768 10.874404 0.000460 23 C 1.695320 6.664752 10.214248 0.107752 26.885341 0.32394198E+03 0.70920011E+04 7.888626 6.053108 0.205338 2.092831 0.999652 25.525702 71.344399 0.659605 0.424151 -1.056899 0.021390 -0.029977 -0.033349 0.049682 -0.019094 -0.006292 -0.041922 -0.013746 0.059323 -0.047118 -0.005374 0.052492 8.903334 11.641114 1.152015 -0.077599 8.295828 3.355002 6.773060 0.002426 24 C 1.883620 2.728248 10.285784 0.560580 23.176300 0.27027232E+03 0.57020259E+04 7.528498 5.857552 -0.178652 1.993070 0.999049 22.852190 64.418075 0.609841 0.476060 -1.018370 -0.026693 0.014810 -0.031068 0.043556 0.096473 -0.000297 0.013870 -0.057295 -0.132918 -0.080527 -0.042977 0.123504 8.638376 8.395694 -3.305657 0.986990 8.014337 -2.979747 9.505099 0.000229 25 C 3.023453 1.870430 10.786538 0.032011 35.796970 0.41947249E+03 0.97003558E+04 9.450518 6.843458 0.035590 2.029572 0.999248 26.373680 73.362700 0.632620 0.418677 -1.070829 0.022689 -0.015443 0.008288 0.028671 0.014688 0.002290 0.046321 -0.036601 0.105212 -0.045193 -0.023144 0.068337 11.328603 13.477963 -2.583616 0.340645 11.151700 -5.377196 9.356145 -0.000445 26 C 2.820543 0.929840 11.790850 -0.052998 38.824033 0.44825680E+03 0.10536639E+05 9.919867 7.039689 0.059443 2.027990 0.998988 27.220561 76.273219 0.628521 0.414583 -1.073747 0.013172 0.021210 -0.008524 0.026382 0.007579 0.020291 0.047445 -0.022672 0.065696 -0.040706 -0.023983 0.064689 12.064820 15.788942 -0.601989 -2.178212 10.247846 -4.803513 10.157673 0.016011 27 C 4.321626 2.060698 10.323656 -0.138365 32.506576 0.41903620E+03 0.97473216E+04 8.802145 6.797561 0.251707 2.063078 0.999704 28.752287 81.836861 0.636776 0.413510 -1.067594 -0.012900 -0.007140 0.003842 0.015236 0.004862 0.000207 0.009780 -0.023693 0.061612 -0.023145 -0.001627 0.024772 9.918163 12.858253 -1.827375 -0.097949 9.330065 -3.829838 7.566171 0.010071 28 C 3.893083 0.170919 12.222872 0.044173 29.282520 0.37029343E+03 0.84136285E+04 8.429874 6.544722 0.055876 2.024738 0.999400 27.254274 78.553129 0.621443 0.433778 -1.047082 0.045461 0.019759 -0.021427 0.054002 0.028621 -0.003475 0.035279 -0.064682 0.103942 -0.063371 -0.000097 0.063469 9.593736 13.095311 -1.925188 -0.564279 8.013193 -2.710847 7.672703 0.002996 29 C 1.484719 0.635301 12.433273 0.623849 24.170909 0.24784829E+03 0.51494230E+04 7.810979 5.673571 -0.290936 1.962924 0.998984 22.577915 64.478598 0.605306 0.487033 -1.006196 -0.047218 0.011700 0.005604 0.048968 -0.072097 0.033368 -0.036565 -0.108302 -0.141300 -0.076846 -0.049983 0.126829 9.208114 11.525186 2.200551 -0.476768 5.224759 0.588767 10.874398 0.000460 30 C 5.355066 1.289952 10.825812 0.107753 26.885337 0.32394193E+03 0.70920001E+04 7.888626 6.053107 0.205339 2.092832 0.999652 25.525703 71.344408 0.659605 0.424151 -1.056899 -0.021389 -0.029977 0.033349 0.049682 0.019094 -0.006292 0.041922 -0.013747 0.059323 -0.047118 -0.005374 0.052492 8.903334 11.641116 -1.152016 -0.077598 8.295827 -3.355001 6.773058 0.002426 31 C 1.978858 2.646552 3.272431 0.560580 23.176309 0.27027243E+03 0.57020290E+04 7.528499 5.857552 -0.178653 1.993070 0.999049 22.852202 64.418117 0.609841 0.476060 -1.018370 -0.026693 -0.014811 -0.031068 0.043556 -0.096473 -0.000297 -0.013870 -0.057295 -0.132917 -0.080527 -0.042977 0.123504 8.638378 8.395703 3.305661 0.986989 8.014340 2.979744 9.505092 0.000229 32 C 3.118691 3.504370 3.773184 0.032011 35.796960 0.41947218E+03 0.97003468E+04 9.450516 6.843455 0.035590 2.029573 0.999248 26.373675 73.362682 0.632620 0.418677 -1.070829 0.022690 0.015443 0.008288 0.028671 -0.014687 0.002290 -0.046321 -0.036601 0.105212 -0.045193 -0.023144 0.068337 11.328601 13.477969 2.583620 0.340647 11.151697 5.377191 9.356138 -0.000446 33 C 2.915781 4.444960 4.777496 -0.052999 38.824037 0.44825697E+03 0.10536643E+05 9.919868 7.039691 0.059443 2.027990 0.998988 27.220561 76.273218 0.628521 0.414583 -1.073747 0.013172 -0.021210 -0.008524 0.026382 -0.007579 0.020291 -0.047445 -0.022672 0.065696 -0.040706 -0.023983 0.064689 12.064821 15.788935 0.601988 -2.178209 10.247852 4.803517 10.157676 0.016011 34 C 4.416864 3.314102 3.310303 -0.138365 32.506609 0.41903656E+03 0.97473326E+04 8.802152 6.797564 0.251705 2.063077 0.999704 28.752298 81.836912 0.636775 0.413510 -1.067593 -0.012900 0.007140 0.003842 0.015236 -0.004862 0.000207 -0.009780 -0.023693 0.061612 -0.023145 -0.001627 0.024772 9.918172 12.858268 1.827378 -0.097948 9.330071 3.829842 7.566176 0.010070 35 C 3.988321 5.203881 5.209519 0.044173 29.282523 0.37029353E+03 0.84136314E+04 8.429875 6.544723 0.055875 2.024738 0.999400 27.254283 78.553164 0.621443 0.433778 -1.047082 0.045461 -0.019759 -0.021427 0.054002 -0.028621 -0.003475 -0.035279 -0.064682 0.103942 -0.063371 -0.000097 0.063469 9.593736 13.095307 1.925186 -0.564278 8.013196 2.710849 7.672705 0.002996 36 C 1.579957 4.739499 5.419920 0.623850 24.170920 0.24784847E+03 0.51494275E+04 7.810980 5.673572 -0.290936 1.962923 0.998984 22.577917 64.478593 0.605306 0.487033 -1.006196 -0.047218 -0.011700 0.005604 0.048968 0.072097 0.033368 0.036565 -0.108303 -0.141300 -0.076846 -0.049983 0.126829 9.208115 11.525182 -2.200550 -0.476768 5.224760 -0.588767 10.874403 0.000460 37 C 5.450304 4.084848 3.812459 0.107752 26.885365 0.32394228E+03 0.70920100E+04 7.888634 6.053112 0.205337 2.092831 0.999652 25.525714 71.344465 0.659604 0.424152 -1.056898 -0.021389 0.029977 0.033349 0.049682 -0.019094 -0.006292 -0.041922 -0.013747 0.059323 -0.047118 -0.005374 0.052492 8.903343 11.641128 1.152017 -0.077599 8.295836 3.355006 6.773066 0.002426 38 C 5.262004 8.021352 3.740923 0.560580 23.176299 0.27027233E+03 0.57020258E+04 7.528496 5.857551 -0.178651 1.993071 0.999049 22.852188 64.418056 0.609841 0.476060 -1.018370 0.026693 -0.014810 0.031068 0.043556 0.096473 -0.000297 0.013870 -0.057295 -0.132917 -0.080527 -0.042977 0.123504 8.638374 8.395691 -3.305655 0.986989 8.014336 -2.979746 9.505095 0.000229 39 C 4.122171 8.879170 3.240169 0.032011 35.796955 0.41947230E+03 0.97003501E+04 9.450515 6.843456 0.035591 2.029573 0.999248 26.373673 73.362671 0.632620 0.418677 -1.070829 -0.022690 0.015443 -0.008288 0.028671 0.014688 0.002290 0.046321 -0.036601 0.105212 -0.045193 -0.023144 0.068337 11.328599 13.477961 -2.583614 0.340643 11.151697 -5.377193 9.356140 -0.000445 40 C 4.325081 9.819760 2.235857 -0.052998 38.824033 0.44825672E+03 0.10536636E+05 9.919865 7.039687 0.059445 2.027991 0.998988 27.220560 76.273203 0.628521 0.414583 -1.073747 -0.013172 -0.021210 0.008524 0.026382 0.007579 0.020291 0.047445 -0.022673 0.065697 -0.040706 -0.023983 0.064689 12.064819 15.788946 -0.601987 -2.178212 10.247843 -4.803510 10.157667 0.016011 41 C 2.823998 8.688902 3.703051 -0.138365 32.506571 0.41903610E+03 0.97473184E+04 8.802143 6.797559 0.251707 2.063078 0.999704 28.752285 81.836841 0.636776 0.413510 -1.067594 0.012900 0.007140 -0.003842 0.015236 0.004862 0.000207 0.009780 -0.023693 0.061612 -0.023146 -0.001627 0.024772 9.918160 12.858249 -1.827374 -0.097949 9.330063 -3.829838 7.566169 0.010071 42 C 3.252541 10.578681 1.803835 0.044174 29.282533 0.37029358E+03 0.84136330E+04 8.429877 6.544724 0.055875 2.024737 0.999400 27.254281 78.553163 0.621442 0.433778 -1.047082 -0.045462 -0.019758 0.021427 0.054003 0.028621 -0.003475 0.035279 -0.064682 0.103942 -0.063371 -0.000097 0.063469 9.593740 13.095320 -1.925189 -0.564279 8.013196 -2.710848 7.672705 0.002995 43 C 5.660905 10.114299 1.593434 0.623849 24.170946 0.24784873E+03 0.51494346E+04 7.810986 5.673575 -0.290940 1.962921 0.998984 22.577945 64.478707 0.605306 0.487033 -1.006196 0.047218 -0.011700 -0.005604 0.048968 -0.072097 0.033368 -0.036565 -0.108302 -0.141300 -0.076846 -0.049983 0.126829 9.208123 11.525200 2.200553 -0.476769 5.224764 0.588767 10.874406 0.000460 44 C 1.790558 9.459648 3.200895 0.107753 26.885342 0.32394201E+03 0.70920023E+04 7.888628 6.053109 0.205337 2.092831 0.999652 25.525706 71.344425 0.659604 0.424151 -1.056898 0.021389 0.029977 -0.033350 0.049682 0.019094 -0.006292 0.041922 -0.013746 0.059323 -0.047118 -0.005374 0.052492 8.903336 11.641120 -1.152016 -0.077597 8.295830 -3.355002 6.773059 0.002426 45 N 1.911664 5.709113 9.301109 -0.187141 36.045733 0.50292052E+03 0.12041915E+05 9.130075 7.268919 0.002144 2.025670 0.999332 27.435709 75.022859 0.649289 0.393978 -1.098776 0.103950 0.073981 0.044968 0.135281 -0.046769 -0.041936 -0.005502 -0.018513 0.039916 -0.070561 0.013820 0.056740 10.331554 13.009215 0.588469 -1.319358 9.695865 3.482166 8.289582 0.094941 46 N 5.138722 0.334313 11.738951 -0.187141 36.045737 0.50292058E+03 0.12041916E+05 9.130075 7.268919 0.002144 2.025670 0.999332 27.435711 75.022861 0.649290 0.393978 -1.098776 -0.103951 0.073981 -0.044969 0.135282 0.046769 -0.041936 0.005502 -0.018513 0.039916 -0.070561 0.013820 0.056741 10.331554 13.009216 -0.588469 -1.319359 9.695864 -3.482166 8.289582 0.094940 47 N 5.233960 5.040487 4.725598 -0.187140 36.045697 0.50291987E+03 0.12041894E+05 9.130065 7.268911 0.002148 2.025671 0.999332 27.435695 75.022780 0.649290 0.393977 -1.098776 -0.103950 -0.073981 -0.044968 0.135281 -0.046768 -0.041936 -0.005501 -0.018513 0.039915 -0.070560 0.013820 0.056741 10.331542 13.009199 0.588466 -1.319358 9.695854 3.482163 8.289574 0.094943 48 N 2.006902 10.415287 2.287756 -0.187141 36.045801 0.50292165E+03 0.12041947E+05 9.130078 7.268921 0.002150 2.025671 0.999332 27.435750 75.022952 0.649290 0.393977 -1.098776 0.103952 -0.073982 0.044969 0.135283 0.046770 -0.041937 0.005502 -0.018514 0.039917 -0.070562 0.013821 0.056742 10.331559 13.009226 -0.588468 -1.319359 9.695868 -3.482167 8.289583 0.094941 49 O 5.206054 8.281492 12.020888 -0.528003 33.160015 0.49050764E+03 0.11539268E+05 8.205377 6.827752 0.328024 2.144873 0.998624 27.589809 72.048378 0.730521 0.356403 -1.139573 -0.011814 -0.012562 -0.014675 0.022643 -0.006335 0.014276 0.026268 -0.066858 0.152438 -0.062097 -0.002055 0.064152 9.313174 6.435608 1.559342 1.684142 8.911713 4.117395 12.592201 0.068506 50 O 5.684750 6.214344 7.400771 -0.580177 45.592516 0.63345032E+03 0.15912315E+05 10.263021 7.915865 0.055102 2.041946 0.996508 29.157864 79.110222 0.657309 0.370950 -1.126359 -0.023724 0.032368 0.014815 0.042778 0.071722 0.029736 -0.003770 -0.147645 0.097639 -0.124552 0.036744 0.087808 11.955354 7.706076 -0.042741 -1.136124 6.066473 -1.096245 22.093514 0.005772 51 O 6.432518 5.503795 9.383446 -0.544294 40.404662 0.57106602E+03 0.13981228E+05 9.496478 7.460563 0.108211 2.071267 0.996933 28.348883 75.987364 0.684477 0.365501 -1.130287 0.001358 0.054248 0.004870 0.054483 -0.012157 0.039295 0.003364 0.005268 -0.051400 -0.046571 0.005859 0.040712 11.128139 17.104025 -4.457304 3.326599 8.178987 -1.366814 8.101405 0.067713 52 O 5.945265 8.576031 9.933714 -0.521374 25.976058 0.42986683E+03 0.97765091E+04 6.808913 6.356104 0.889652 2.332597 0.999299 26.967914 69.059452 0.764147 0.352435 -1.143700 -0.003174 -0.009776 -0.022974 0.025169 -0.050367 -0.072980 -0.050440 -0.037940 -0.092850 -0.123440 0.054144 0.069296 6.922428 7.393050 1.273107 -1.697524 6.597595 0.270808 6.776638 0.014521 53 O 1.844332 2.906692 9.019173 -0.528003 33.160070 0.49050840E+03 0.11539291E+05 8.205387 6.827758 0.328022 2.144872 0.998624 27.589830 72.048465 0.730520 0.356403 -1.139572 0.011813 -0.012561 0.014675 0.022643 0.006336 0.014277 -0.026269 -0.066857 0.152440 -0.062098 -0.002056 0.064153 9.313186 6.435615 -1.559346 1.684145 8.911725 -4.117403 12.592220 0.068504 54 O 1.365636 0.839544 13.639289 -0.580178 45.592671 0.63345284E+03 0.15912396E+05 10.263047 7.915884 0.055098 2.041944 0.996508 29.157910 79.110420 0.657308 0.370950 -1.126358 0.023724 0.032368 -0.014815 0.042778 -0.071722 0.029737 0.003770 -0.147646 0.097639 -0.124552 0.036744 0.087808 11.955387 7.706098 0.042743 -1.136130 6.066488 1.096248 22.093575 0.005772 55 O 0.617868 0.128995 11.656614 -0.544293 40.404628 0.57106543E+03 0.13981210E+05 9.496475 7.460561 0.108212 2.071268 0.996933 28.348860 75.987301 0.684477 0.365501 -1.130287 -0.001358 0.054248 -0.004870 0.054483 0.012157 0.039295 -0.003364 0.005268 -0.051399 -0.046570 0.005858 0.040712 11.128136 17.104020 4.457301 3.326599 8.178984 1.366814 8.101404 0.067714 56 O 1.105121 3.201231 11.106347 -0.521375 25.976068 0.42986715E+03 0.97765179E+04 6.808915 6.356106 0.889651 2.332596 0.999299 26.967919 69.059464 0.764147 0.352435 -1.143700 0.003173 -0.009776 0.022974 0.025169 0.050368 -0.072980 0.050441 -0.037939 -0.092851 -0.123441 0.054144 0.069297 6.922429 7.393049 -1.273105 -1.697525 6.597594 -0.270808 6.776643 0.014520 57 O 1.939570 2.468108 2.005819 -0.528004 33.160185 0.49051064E+03 0.11539357E+05 8.205405 6.827773 0.328020 2.144871 0.998624 27.589883 72.048643 0.730520 0.356403 -1.139573 0.011813 0.012561 0.014674 0.022642 -0.006337 0.014277 0.026269 -0.066858 0.152441 -0.062099 -0.002055 0.064154 9.313208 6.435630 1.559351 1.684150 8.911747 4.117414 12.592246 0.068504 58 O 1.460874 4.535256 6.625936 -0.580177 45.592522 0.63345042E+03 0.15912319E+05 10.263023 7.915866 0.055101 2.041946 0.996508 29.157864 79.110228 0.657309 0.370950 -1.126359 0.023724 -0.032368 -0.014814 0.042778 0.071722 0.029736 -0.003769 -0.147645 0.097640 -0.124552 0.036745 0.087808 11.955357 7.706078 -0.042742 -1.136123 6.066475 -1.096245 22.093519 0.005772 59 O 0.713106 5.245805 4.643261 -0.544294 40.404668 0.57106611E+03 0.13981230E+05 9.496477 7.460563 0.108212 2.071267 0.996933 28.348888 75.987373 0.684477 0.365501 -1.130287 -0.001358 -0.054248 -0.004870 0.054484 -0.012157 0.039296 0.003364 0.005268 -0.051401 -0.046571 0.005859 0.040712 11.128139 17.104025 -4.457304 3.326599 8.178988 -1.366814 8.101404 0.067713 60 O 1.200359 2.173569 4.092993 -0.521375 25.976117 0.42986808E+03 0.97765450E+04 6.808924 6.356114 0.889649 2.332595 0.999299 26.967945 69.059565 0.764146 0.352435 -1.143700 0.003173 0.009776 0.022974 0.025169 -0.050368 -0.072980 -0.050441 -0.037939 -0.092853 -0.123441 0.054144 0.069297 6.922439 7.393063 1.273109 -1.697528 6.597605 0.270809 6.776650 0.014520 61 O 5.301292 7.842908 5.007534 -0.528003 33.160031 0.49050771E+03 0.11539270E+05 8.205378 6.827752 0.328025 2.144873 0.998624 27.589822 72.048419 0.730521 0.356403 -1.139573 -0.011813 0.012562 -0.014674 0.022643 0.006336 0.014277 -0.026269 -0.066857 0.152440 -0.062098 -0.002055 0.064153 9.313176 6.435608 -1.559343 1.684142 8.911715 -4.117397 12.592204 0.068506 62 O 5.779988 9.910056 0.387418 -0.580177 45.592583 0.63345141E+03 0.15912351E+05 10.263034 7.915874 0.055095 2.041944 0.996508 29.157880 79.110306 0.657309 0.370950 -1.126359 -0.023724 -0.032368 0.014815 0.042778 -0.071723 0.029736 0.003769 -0.147644 0.097641 -0.124552 0.036745 0.087807 11.955370 7.706087 0.042742 -1.136127 6.066480 1.096248 22.093543 0.005772 63 O 6.527756 10.620605 2.370093 -0.544295 40.404885 0.57106963E+03 0.13981339E+05 9.496513 7.460588 0.108205 2.071264 0.996933 28.348963 75.987664 0.684476 0.365501 -1.130287 0.001359 -0.054248 0.004870 0.054483 0.012156 0.039296 -0.003364 0.005267 -0.051401 -0.046572 0.005859 0.040713 11.128184 17.104103 4.457325 3.326611 8.179017 1.366818 8.101432 0.067712 64 O 6.040503 7.548369 2.920360 -0.521375 25.976081 0.42986744E+03 0.97765261E+04 6.808916 6.356108 0.889651 2.332596 0.999299 26.967930 69.059496 0.764147 0.352435 -1.143700 -0.003173 0.009776 -0.022974 0.025169 0.050368 -0.072981 0.050441 -0.037939 -0.092853 -0.123441 0.054144 0.069297 6.922430 7.393050 -1.273105 -1.697525 6.597597 -0.270809 6.776643 0.014520 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.997041 The total net atomic charge of the unit cell is -0.000000 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= 44020 The rms potential error without charges in kcal/mol is= 5.18957 The rms potential error with partial charges in kcal/mol is= 0.36547 The RRMSE value at monopole order= 0.07042 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.35892 The RRMSE value at monopole order with cloud penetration is= 0.06916 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22859 The RRMSE value at dipole order= 0.04405 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21577 The RRMSE value at dipole order with cloud penetration= 0.04158 ****************************************************** 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.