78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.086100 0.000000 0.000000 }, { 0.000000 10.252700 0.000000 }, { -1.565726 0.000000 16.326394 }] Zn 2.178922 7.800972 1.248153 0.897002 Zn 7.124315 2.674622 6.915044 0.897001 Zn 6.341452 2.451728 15.078241 0.897001 Zn 1.396059 7.578078 9.411350 0.897001 Zn 0.000000 0.000000 0.000000 0.959683 Zn -0.782863 5.126350 8.163197 0.959684 H 6.729831 7.967373 1.268561 0.134646 H 9.241646 6.600688 4.083231 0.130059 H 5.322144 5.778422 4.315066 0.134148 H 2.573406 2.841023 6.894636 0.134646 H 0.061591 1.474338 4.079966 0.130058 H 3.981093 0.652072 3.848131 0.134148 H 1.790543 2.285327 15.057833 0.134646 H -0.721272 3.652012 12.243163 0.130059 H 3.198230 4.474278 12.011328 0.134148 H 5.946968 7.411677 9.431758 0.134646 H 8.458783 8.778362 12.246428 0.130058 H 4.539281 9.600628 12.478263 0.134148 C 4.405974 7.101020 2.194267 0.578638 C 9.318828 7.990954 1.806026 0.611294 C 7.545248 5.349859 5.701993 0.623677 C 5.800927 6.910320 2.719651 0.000661 C 6.876382 7.491648 2.054187 -0.110181 C 8.172682 7.368615 2.556550 -0.025324 C 8.381321 6.673482 3.735969 -0.115008 C 7.315498 6.083952 4.406167 -0.016423 C 6.032422 6.192631 3.881600 -0.097730 C 4.897263 1.974670 5.968930 0.578638 C -0.015591 2.864604 6.357171 0.611294 C 1.757989 0.223509 2.461204 0.623677 C 3.502310 1.783970 5.443546 0.000661 C 2.426855 2.365298 6.109010 -0.110181 C 1.130555 2.242265 5.606647 -0.025324 C 0.921916 1.547132 4.427228 -0.115008 C 1.987739 0.957602 3.757030 -0.016423 C 3.270815 1.066281 4.281597 -0.097730 C 4.114400 3.151680 14.132127 0.578638 C -0.798454 2.261746 14.520368 0.611294 C 0.975126 4.902841 10.624401 0.623676 C 2.719447 3.342380 13.606743 0.000661 C 1.643992 2.761052 14.272207 -0.110181 C 0.347692 2.884085 13.769844 -0.025324 C 0.139053 3.579218 12.590425 -0.115008 C 1.204876 4.168748 11.920227 -0.016422 C 2.487952 4.060069 12.444794 -0.097730 C 3.623111 8.278030 10.357464 0.578638 C 8.535965 7.388096 9.969223 0.611294 C 6.762385 10.029191 13.865190 0.623677 C 5.018064 8.468730 10.882848 0.000661 C 6.093519 7.887402 10.217384 -0.110181 C 7.389819 8.010435 10.719747 -0.025324 C 7.598458 8.705568 11.899166 -0.115008 C 6.532635 9.295098 12.569364 -0.016423 C 5.249559 9.186419 12.044797 -0.097730 O 3.425861 6.812201 2.908874 -0.531266 O 4.272884 7.569671 1.029542 -0.526134 O 9.014826 8.769032 0.874278 -0.546783 O 0.394413 7.661228 2.168145 -0.521631 O 8.567495 5.673844 6.338069 -0.562565 O 6.694465 4.486992 6.015623 -0.536921 O 5.877376 1.685851 5.254323 -0.531266 O 5.030353 2.443321 7.133655 -0.526134 O 0.288411 3.642682 7.288919 -0.546783 O 8.908824 2.534878 5.995052 -0.521631 O 0.735742 0.547494 1.825128 -0.562565 O 2.608772 9.613342 2.147574 -0.536921 O 5.094513 3.440499 13.417520 -0.531266 O 4.247490 2.683029 15.296852 -0.526134 O -0.494452 1.483668 15.452116 -0.546783 O 8.125961 2.591472 14.158249 -0.521631 O -0.047121 4.578856 9.988325 -0.562565 O 1.825909 5.765708 10.310771 -0.536921 O 2.642998 8.566849 11.072071 -0.531266 O 3.490021 7.809379 9.192739 -0.526134 O 8.231963 6.610018 9.037475 -0.546783 O -0.388450 7.717822 10.331342 -0.521631 O 7.784632 9.705206 14.501266 -0.562565 O 5.911602 0.639358 14.178820 -0.536921 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 Zn 2.178922 7.800972 1.248153 0.897002 87.462234 0.18178163E+04 0.57609514E+05 16.607215 14.308425 0.304141 1.940383 0.999814 46.830332 128.899456 0.457612 0.422343 -1.124930 0.000442 -0.037661 -0.008439 0.038598 0.088633 0.019454 0.027217 -0.068573 0.444568 -0.169129 0.012682 0.156447 19.037367 28.551796 -4.200662 1.118857 16.390738 1.459073 12.169566 -0.000008 2 Zn 7.124315 2.674622 6.915044 0.897001 87.462236 0.18178164E+04 0.57609518E+05 16.607216 14.308426 0.304141 1.940382 0.999814 46.830329 128.899452 0.457611 0.422343 -1.124929 -0.000442 -0.037662 0.008439 0.038598 -0.088633 0.019454 -0.027217 -0.068573 0.444568 -0.169129 0.012682 0.156447 19.037368 28.551797 4.200662 1.118857 16.390740 -1.459074 12.169567 -0.000008 3 Zn 6.341452 2.451728 15.078241 0.897001 87.462291 0.18178178E+04 0.57609576E+05 16.607224 14.308432 0.304140 1.940382 0.999814 46.830342 128.899506 0.457611 0.422343 -1.124929 -0.000442 0.037662 0.008439 0.038598 0.088633 0.019454 0.027217 -0.068573 0.444569 -0.169130 0.012682 0.156447 19.037377 28.551811 -4.200665 1.118858 16.390748 1.459074 12.169572 -0.000008 4 Zn 1.396059 7.578078 9.411350 0.897001 87.462276 0.18178173E+04 0.57609556E+05 16.607221 14.308430 0.304141 1.940382 0.999814 46.830338 128.899488 0.457611 0.422343 -1.124929 0.000442 0.037662 -0.008439 0.038598 -0.088633 0.019454 -0.027217 -0.068573 0.444568 -0.169130 0.012683 0.156447 19.037375 28.551810 4.200664 1.118858 16.390745 -1.459074 12.169570 -0.000008 5 Zn 0.000000 0.000000 0.000000 0.959683 110.048934 0.17998505E+04 0.56845735E+05 19.155305 14.235467 0.094414 1.896004 0.999098 45.484233 124.601249 0.459310 0.422219 -1.126060 -0.000000 0.000000 0.000000 0.000000 -0.045458 -0.133477 0.124688 0.148122 -0.122905 -0.187906 -0.031315 0.219221 24.829070 16.787679 4.976160 5.211368 21.824246 -8.171281 35.875286 -0.000005 6 Zn -0.782863 5.126350 8.163197 0.959684 110.048936 0.17998507E+04 0.56845741E+05 19.155304 14.235468 0.094415 1.896004 0.999098 45.484236 124.601256 0.459311 0.422219 -1.126060 -0.000000 0.000000 0.000000 0.000000 0.045458 -0.133477 -0.124688 0.148122 -0.122905 -0.187906 -0.031315 0.219221 24.829069 16.787679 -4.976159 5.211367 21.824245 8.171280 35.875283 -0.000005 7 H 6.729831 7.967373 1.268561 0.134646 1.055310 0.76903029E+01 0.74268062E+02 1.669516 1.589594 -1.137949 2.356041 0.997007 3.316117 9.012836 0.514739 1.232141 -0.720378 -0.007653 0.021796 -0.035448 0.042311 -0.004451 0.001752 -0.008509 -0.003991 0.027824 -0.010263 -0.004076 0.014339 1.695569 1.601034 -0.003234 0.067236 1.544665 -0.376163 1.941009 -0.000000 8 H 9.241646 6.600688 4.083231 0.130059 1.075700 0.79534074E+01 0.77362720E+02 1.684255 1.611805 -1.139893 2.351674 0.996837 3.330312 9.047671 0.514073 1.224906 -0.722325 0.038948 -0.003139 0.015281 0.041957 -0.001518 0.008138 -0.002711 0.016409 -0.026746 -0.012170 -0.003492 0.015662 1.702521 2.071969 -0.018316 0.204936 1.420472 -0.157846 1.615122 0.000000 9 H 5.322144 5.778422 4.315066 0.134148 1.091420 0.80461596E+01 0.78658711E+02 1.716856 1.633956 -1.145729 2.354276 0.996745 3.344100 9.171256 0.503529 1.244296 -0.717970 -0.031310 -0.019010 0.019615 0.041551 0.009494 -0.007615 -0.003632 0.005622 0.005049 -0.011034 -0.003429 0.014462 1.741437 1.965615 0.255989 -0.204798 1.612533 -0.284109 1.646163 -0.000001 10 H 2.573406 2.841023 6.894636 0.134646 1.055309 0.76902987E+01 0.74268018E+02 1.669516 1.589595 -1.137949 2.356041 0.997007 3.316116 9.012836 0.514739 1.232142 -0.720378 0.007653 0.021796 0.035448 0.042311 0.004450 0.001752 0.008509 -0.003991 0.027824 -0.010263 -0.004076 0.014339 1.695570 1.601034 0.003234 0.067236 1.544665 0.376163 1.941009 -0.000000 11 H 0.061591 1.474338 4.079966 0.130058 1.075700 0.79534057E+01 0.77362702E+02 1.684256 1.611805 -1.139894 2.351674 0.996837 3.330311 9.047669 0.514073 1.224907 -0.722324 -0.038948 -0.003139 -0.015281 0.041957 0.001518 0.008138 0.002711 0.016409 -0.026746 -0.012170 -0.003492 0.015662 1.702521 2.071969 0.018316 0.204936 1.420472 0.157846 1.615123 0.000000 12 H 3.981093 0.652072 3.848131 0.134148 1.091419 0.80461504E+01 0.78658592E+02 1.716854 1.633955 -1.145728 2.354276 0.996745 3.344098 9.171247 0.503529 1.244295 -0.717970 0.031310 -0.019010 -0.019615 0.041551 -0.009494 -0.007615 0.003632 0.005622 0.005049 -0.011034 -0.003429 0.014462 1.741435 1.965613 -0.255989 -0.204797 1.612532 0.284108 1.646161 -0.000001 13 H 1.790543 2.285327 15.057833 0.134646 1.055309 0.76902988E+01 0.74268015E+02 1.669516 1.589594 -1.137949 2.356041 0.997007 3.316116 9.012834 0.514739 1.232141 -0.720378 0.007653 -0.021796 0.035448 0.042311 -0.004450 0.001752 -0.008509 -0.003991 0.027824 -0.010263 -0.004076 0.014339 1.695569 1.601034 -0.003234 0.067236 1.544665 -0.376163 1.941009 -0.000000 14 H -0.721272 3.652012 12.243163 0.130059 1.075699 0.79533953E+01 0.77362573E+02 1.684254 1.611804 -1.139892 2.351675 0.996837 3.330309 9.047661 0.514073 1.224906 -0.722325 -0.038948 0.003139 -0.015281 0.041957 -0.001518 0.008138 -0.002711 0.016409 -0.026746 -0.012170 -0.003492 0.015662 1.702520 2.071967 -0.018316 0.204936 1.420471 -0.157846 1.615121 0.000000 15 H 3.198230 4.474278 12.011328 0.134148 1.091420 0.80461609E+01 0.78658728E+02 1.716856 1.633957 -1.145729 2.354276 0.996745 3.344100 9.171257 0.503529 1.244296 -0.717970 0.031310 0.019010 -0.019615 0.041551 0.009494 -0.007615 -0.003632 0.005622 0.005049 -0.011034 -0.003429 0.014462 1.741437 1.965616 0.255989 -0.204798 1.612533 -0.284109 1.646163 -0.000001 16 H 5.946968 7.411677 9.431758 0.134646 1.055310 0.76903026E+01 0.74268067E+02 1.669517 1.589595 -1.137949 2.356041 0.997007 3.316117 9.012840 0.514738 1.232142 -0.720378 -0.007653 -0.021796 -0.035448 0.042311 0.004450 0.001752 0.008509 -0.003991 0.027824 -0.010263 -0.004076 0.014339 1.695570 1.601035 0.003234 0.067236 1.544666 0.376164 1.941010 -0.000000 17 H 8.458783 8.778362 12.246428 0.130058 1.075701 0.79534085E+01 0.77362728E+02 1.684255 1.611805 -1.139894 2.351674 0.996837 3.330312 9.047669 0.514073 1.224906 -0.722325 0.038948 0.003139 0.015281 0.041957 0.001518 0.008138 0.002711 0.016409 -0.026746 -0.012170 -0.003492 0.015662 1.702521 2.071969 0.018316 0.204936 1.420472 0.157846 1.615122 0.000000 18 H 4.539281 9.600628 12.478263 0.134148 1.091420 0.80461556E+01 0.78658658E+02 1.716855 1.633956 -1.145728 2.354276 0.996745 3.344099 9.171251 0.503529 1.244295 -0.717970 -0.031310 0.019010 0.019615 0.041551 -0.009494 -0.007615 0.003632 0.005622 0.005049 -0.011034 -0.003429 0.014462 1.741436 1.965614 -0.255989 -0.204797 1.612532 0.284109 1.646162 -0.000001 19 C 4.405974 7.101020 2.194267 0.578638 24.309132 0.26381663E+03 0.55161542E+04 7.761844 5.752194 -0.128281 2.012138 0.999180 22.396989 62.255712 0.622839 0.470323 -1.024450 -0.039146 0.021087 -0.022069 0.049639 0.004886 -0.018092 0.040398 -0.177583 -0.065373 -0.084804 -0.027093 0.111897 9.294459 14.782313 -1.568910 2.014551 5.239558 -1.644262 7.861506 0.000006 20 C 9.318828 7.990954 1.806026 0.611294 25.017819 0.25223597E+03 0.52171376E+04 7.862453 5.608499 -0.085672 2.025920 0.999130 22.096566 61.164339 0.633233 0.467646 -1.025523 0.043154 0.030957 -0.020523 0.056936 -0.012425 0.047283 0.088361 -0.098333 0.090838 -0.104383 -0.019439 0.123822 9.616262 12.415717 1.818852 -1.742404 7.818966 -3.881106 8.614102 0.000005 21 C 7.545248 5.349859 5.701993 0.623677 23.820753 0.24415229E+03 0.50163038E+04 7.643194 5.547518 -0.050242 2.046516 0.999375 21.818315 60.480523 0.630689 0.472681 -1.021289 0.007489 -0.015985 0.054425 0.057216 -0.056385 -0.053772 0.078308 0.013368 -0.116348 -0.096736 -0.031364 0.128100 9.223785 7.990922 1.413950 2.413392 8.507938 -3.509622 11.172494 0.000004 22 C 5.800927 6.910320 2.719651 0.000661 37.622672 0.41519199E+03 0.95575068E+04 9.669065 6.726704 0.090075 2.044197 0.999258 26.411875 72.820178 0.651064 0.408683 -1.079489 0.028352 0.001665 0.014440 0.031861 0.004783 -0.005068 -0.005296 -0.009396 0.026425 -0.011515 -0.001820 0.013335 12.033750 18.191717 -0.753999 2.659466 7.397602 -3.643775 10.511931 -0.000005 23 C 6.876382 7.491648 2.054187 -0.110181 34.394500 0.43721100E+03 0.10319607E+05 9.315336 7.082662 -0.092069 1.944249 0.999483 29.443153 85.521636 0.603116 0.430262 -1.052848 0.001999 -0.000820 0.016775 0.016914 -0.020008 0.003015 0.014821 -0.076608 0.055726 -0.053103 0.011056 0.042047 10.767307 16.753493 1.848711 -0.551949 6.734026 -2.576034 8.814403 -0.000004 24 C 8.172682 7.368615 2.556550 -0.025324 39.103929 0.42465233E+03 0.98192729E+04 9.870864 6.757344 0.087156 2.034505 0.999329 26.801535 73.784849 0.656917 0.403227 -1.084360 -0.034153 -0.011645 0.025268 0.044051 -0.005699 0.009482 -0.010095 0.006309 -0.002858 -0.012419 -0.004710 0.017130 12.562175 16.339892 3.501392 -2.811373 8.968389 -5.284270 12.378245 -0.000005 25 C 8.381321 6.673482 3.735969 -0.115008 34.467566 0.43265256E+03 0.10183440E+05 9.296220 7.021647 -0.077798 1.945993 0.999517 29.507362 85.537349 0.608949 0.427336 -1.054837 -0.016574 0.005983 -0.003330 0.017933 -0.013946 0.016330 0.035028 -0.008167 -0.081474 -0.053382 0.015705 0.037677 10.880228 10.672675 1.975345 -1.628041 8.831836 -5.692343 13.136173 -0.000000 26 C 7.315498 6.083952 4.406167 -0.016423 38.072785 0.41948605E+03 0.96678193E+04 9.707882 6.724497 0.101312 2.043758 0.999266 26.535761 72.874571 0.657449 0.404234 -1.083948 -0.006572 0.022666 -0.032226 0.039943 0.012644 0.001039 0.008946 -0.001079 -0.045162 -0.018582 -0.003048 0.021631 12.261621 11.833172 0.124582 1.732490 9.413153 -6.743734 15.538539 -0.000006 27 C 6.032422 6.192631 3.881600 -0.097730 33.503479 0.42202905E+03 0.98766564E+04 9.145405 6.951531 -0.068334 1.956747 0.999446 29.078423 84.186742 0.609521 0.429388 -1.053062 0.012567 0.007215 -0.006058 0.015707 0.010227 -0.028891 0.033773 -0.049455 -0.030557 -0.055214 0.005635 0.049579 10.557750 12.400999 -1.029409 3.237356 7.779175 -4.385926 11.493078 -0.000003 28 C 4.897263 1.974670 5.968930 0.578638 24.309136 0.26381668E+03 0.55161556E+04 7.761845 5.752194 -0.128281 2.012138 0.999180 22.396991 62.255719 0.622839 0.470323 -1.024450 0.039146 0.021087 0.022069 0.049639 -0.004886 -0.018092 -0.040398 -0.177583 -0.065374 -0.084804 -0.027093 0.111897 9.294460 14.782315 1.568910 2.014552 5.239558 1.644263 7.861507 0.000005 29 C -0.015591 2.864604 6.357171 0.611294 25.017821 0.25223599E+03 0.52171382E+04 7.862453 5.608499 -0.085673 2.025920 0.999130 22.096567 61.164341 0.633233 0.467646 -1.025523 -0.043154 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0.351865 -1.146518 0.023231 -0.019856 -0.040563 0.050787 -0.022448 0.026304 0.047670 0.064434 -0.056268 -0.078387 0.026481 0.051906 9.482471 16.604600 -0.168429 0.060168 6.130539 -0.661810 5.712274 -0.000004 71 O -0.047121 4.578856 9.988325 -0.562565 36.165009 0.50255948E+03 0.11870091E+05 8.658682 6.871452 0.294719 2.141333 0.997729 27.445276 71.328983 0.736035 0.352323 -1.145232 0.021569 -0.004377 0.028251 0.035812 -0.039401 0.010779 0.063383 0.071437 0.004500 -0.094924 0.033126 0.061798 10.177193 10.212339 0.199564 5.718888 6.445997 -0.313116 13.873242 -0.000003 72 O 1.825909 5.765708 10.310771 -0.536921 33.850675 0.49375503E+03 0.11607466E+05 8.232580 6.822874 0.396043 2.178016 0.998718 27.112874 70.235397 0.736929 0.353553 -1.144555 0.019554 -0.024655 0.025244 0.040342 0.009219 -0.055957 0.018899 -0.050445 -0.197589 -0.098854 0.037857 0.060997 9.206041 8.384481 3.652561 -0.853216 12.480553 -3.071027 6.753090 -0.000004 73 O 2.642998 8.566849 11.072071 -0.531266 27.190562 0.41641047E+03 0.93734571E+04 7.007147 6.183597 0.664096 2.262566 0.998637 26.722358 67.559643 0.790198 0.344344 -1.153062 0.015014 -0.013720 0.014634 0.025056 0.000553 -0.056539 -0.017743 0.006875 -0.160187 -0.084195 0.023517 0.060678 7.525794 11.067577 0.056392 -1.259456 5.540681 0.915031 5.969124 -0.000007 74 O 3.490021 7.809379 9.192739 -0.526134 27.719490 0.42024140E+03 0.94775281E+04 7.096463 6.187065 0.597745 2.238624 0.998932 26.758056 67.623959 0.795075 0.341587 -1.155850 0.034345 -0.018746 0.032859 0.051095 0.021783 0.020020 0.016665 -0.050645 0.067480 -0.047343 0.001474 0.045869 7.637739 8.319434 1.413741 1.287736 5.616721 1.422577 8.977061 -0.000007 75 O 8.231963 6.610018 9.037475 -0.546783 36.262829 0.49094181E+03 0.11512927E+05 8.632672 6.763329 0.457287 2.195926 0.998870 27.103389 69.887553 0.747529 0.349399 -1.149131 -0.029523 0.023128 0.015407 0.040545 -0.001028 0.031408 -0.008520 -0.125643 0.113661 -0.089517 0.036196 0.053321 10.192808 7.006314 -1.478284 -0.704471 11.087006 6.290618 12.485105 -0.000005 76 O -0.388450 7.717822 10.331342 -0.521631 34.262787 0.48527348E+03 0.11352900E+05 8.323436 6.747851 0.362978 2.172613 0.997987 26.864980 69.307667 0.744064 0.351865 -1.146518 -0.023231 -0.019856 0.040563 0.050787 0.022448 0.026304 -0.047670 0.064434 -0.056268 -0.078387 0.026481 0.051906 9.482470 16.604598 0.168429 0.060168 6.130538 0.661810 5.712273 -0.000004 77 O 7.784632 9.705206 14.501266 -0.562565 36.165025 0.50255973E+03 0.11870099E+05 8.658685 6.871454 0.294718 2.141332 0.997729 27.445280 71.329002 0.736035 0.352323 -1.145232 -0.021569 -0.004377 -0.028251 0.035812 0.039401 0.010779 -0.063383 0.071437 0.004500 -0.094924 0.033126 0.061798 10.177197 10.212342 -0.199564 5.718891 6.445999 0.313117 13.873249 -0.000004 78 O 5.911602 0.639358 14.178820 -0.536921 33.850676 0.49375505E+03 0.11607466E+05 8.232579 6.822873 0.396043 2.178016 0.998718 27.112877 70.235403 0.736929 0.353553 -1.144555 -0.019554 -0.024655 -0.025244 0.040342 -0.009220 -0.055957 -0.018899 -0.050446 -0.197589 -0.098854 0.037857 0.060997 9.206041 8.384480 -3.652560 -0.853216 12.480553 3.071027 6.753090 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000193 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 79914 The rms potential error without charges in kcal/mol is= 8.79159 The rms potential error with partial charges in kcal/mol is= 0.91839 The RRMSE value at monopole order= 0.10446 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92522 The RRMSE value at monopole order with cloud penetration is= 0.10524 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30089 The RRMSE value at dipole order= 0.03423 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29658 The RRMSE value at dipole order with cloud penetration= 0.03373 ****************************************************** 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.