108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.842900 0.000000 0.000000 }, { 0.000000 11.337600 0.000000 }, { 0.000000 -0.331426 14.465504 }] Zn 9.084997 8.534570 1.906698 0.950567 Zn 1.080455 8.296547 4.521483 0.934853 Zn 4.163547 8.306117 5.326054 0.950568 Zn 6.001905 8.544140 2.711269 0.934853 Zn 0.757903 2.471604 12.558806 0.950567 Zn 8.762445 2.709627 9.944021 0.934853 Zn 5.679353 2.700057 9.139450 0.950568 Zn 3.840995 2.462034 11.754235 0.934853 Zn 0.000000 5.668800 0.000000 0.953594 Zn 4.921450 -0.165713 7.232752 0.953594 Zn 0.000000 0.000000 0.000000 0.962473 Zn 4.921450 5.503087 7.232752 0.962473 H 7.444185 9.613699 5.320412 0.032166 H 0.362219 5.327912 3.843484 0.035252 H 6.083896 6.404918 0.530884 0.033880 H 1.878025 11.063236 3.364676 0.029943 H 1.580770 7.609582 13.419648 0.034116 H 6.935307 11.234415 0.148995 0.035533 H 2.522735 7.226988 1.912340 0.032166 H 5.283669 0.175175 3.389268 0.035252 H 1.162446 10.435769 6.701868 0.033879 H 6.799475 5.777451 3.868076 0.029943 H 6.502220 8.899679 8.278608 0.034116 H 2.013857 5.606272 7.083757 0.035533 H 2.398715 1.392475 9.145092 0.032166 H 9.480681 5.678262 10.622020 0.035252 H 3.759004 4.601256 13.934620 0.033880 H 7.964875 -0.057062 11.100828 0.029943 H 8.262130 3.396592 1.045856 0.034116 H 2.907593 -0.228241 14.316509 0.035533 H 7.320165 3.779186 12.553164 0.032166 H 4.559231 10.830999 11.076236 0.035252 H 8.680454 0.570405 7.763636 0.033880 H 3.043425 5.228723 10.597428 0.029943 H 3.340680 2.106495 6.186896 0.034116 H 7.829043 5.399902 7.381747 0.035533 C 8.156811 9.295763 4.777377 0.530731 C 0.146659 5.818323 3.059020 0.529467 C 7.013066 6.534661 0.677564 0.531055 C 1.280561 10.761811 2.689860 0.529121 C 1.032520 8.101958 14.019099 0.539259 C 7.103621 10.518721 0.750615 0.535720 C 3.235361 7.544924 2.455375 0.530731 C 5.068109 11.022364 4.173732 0.529467 C 2.091616 10.306026 6.555188 0.531055 C 6.202011 6.078876 4.542892 0.529121 C 5.953970 8.407303 7.679157 0.539259 C 2.182171 6.321966 6.482137 0.535720 C 1.686089 1.710411 9.688127 0.530731 C 9.696241 5.187851 11.406484 0.529467 C 2.829834 4.471513 13.787940 0.531055 C 8.562339 0.244363 11.775644 0.529121 C 8.810380 2.904216 0.446405 0.539258 C 2.739279 0.487453 13.714889 0.535720 C 6.607539 3.461250 12.010129 0.530731 C 4.774791 -0.016190 10.291772 0.529467 C 7.751284 0.700148 7.910316 0.531055 C 3.640889 4.927298 9.922612 0.529121 C 3.888930 2.598871 6.786347 0.539258 C 7.660729 4.684208 7.983367 0.535720 O 7.888592 9.071733 3.555042 -0.540948 O 9.260594 9.139249 5.334010 -0.498442 O 0.080121 7.075105 3.172430 -0.543020 O 9.802938 5.164131 2.025315 -0.504571 O 7.337784 7.367269 1.589180 -0.547502 O 7.784159 5.882826 -0.033415 -0.492145 O 0.826213 9.583079 2.821786 -0.546134 O 1.030158 0.221294 1.782150 -0.492596 O 0.265168 7.753515 0.333430 -0.547902 O 1.122681 9.324482 13.974979 -0.496416 O 8.321877 10.156303 0.882251 -0.538736 O 6.122678 10.035429 1.323304 -0.491284 O 2.967142 7.768954 3.677710 -0.540948 O 4.339144 7.701438 1.898742 -0.498442 O 5.001571 9.765582 4.060322 -0.543020 O 4.881488 0.338956 5.207437 -0.504571 O 2.416334 9.473418 5.643572 -0.547502 O 2.862709 10.957861 7.266167 -0.492145 O 5.747663 7.257608 4.410966 -0.546134 O 5.951608 5.281793 5.450602 -0.492596 O 5.186618 9.087172 6.899322 -0.547902 O 6.044131 7.184779 7.723277 -0.496416 O 3.400427 6.684384 6.350501 -0.538736 O 1.201228 6.805258 5.909448 -0.491284 O 1.954308 1.934441 10.910462 -0.540948 O 0.582306 1.866925 9.131494 -0.498442 O 9.762779 3.931069 11.293074 -0.543020 O 0.039962 5.842043 12.440189 -0.504571 O 2.505116 3.638905 12.876324 -0.547502 O 2.058741 5.454774 0.033415 -0.492145 O 9.016687 1.423095 11.643718 -0.546134 O 8.812742 10.784880 12.683354 -0.492596 O 9.577732 3.252659 14.132074 -0.547902 O 8.720219 1.681692 0.490525 -0.496416 O 1.521023 0.849871 13.583253 -0.538736 O 3.720222 0.970745 13.142200 -0.491284 O 6.875758 3.237220 10.787794 -0.540948 O 5.503756 3.304736 12.566762 -0.498442 O 4.841329 1.240592 10.405182 -0.543020 O 4.961412 10.667218 9.258067 -0.504571 O 7.426566 1.532756 8.821932 -0.547502 O 6.980191 0.048313 7.199337 -0.492145 O 4.095237 3.748566 10.054538 -0.546134 O 3.891292 5.724381 9.014902 -0.492596 O 4.656282 1.919002 7.566182 -0.547902 O 3.798769 3.821395 6.742227 -0.496416 O 6.442473 4.321790 8.115003 -0.538736 O 8.641672 4.200916 8.556056 -0.491284 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 9.084997 8.534570 1.906698 0.950567 71.042435 0.14639251E+04 0.44264124E+05 15.593998 13.826373 0.180000 1.927959 0.997479 45.442770 125.054085 0.413661 0.489699 -1.076373 -0.005826 -0.001946 0.009532 0.011340 0.002492 0.004612 -0.001825 0.017419 0.013408 -0.011689 0.001466 0.010223 17.190458 18.434672 -0.736449 -0.459499 15.903035 -0.247049 17.233668 0.000001 2 Zn 1.080455 8.296547 4.521483 0.934853 88.379879 0.17314300E+04 0.54208961E+05 17.146152 14.422972 0.229023 1.943209 0.997008 45.400479 124.214398 0.434214 0.450543 -1.106877 -0.001963 -0.002576 0.000925 0.003368 0.022376 -0.010462 0.002652 0.030118 0.049471 -0.036238 0.010182 0.026056 19.897550 24.031830 -0.742077 5.314947 15.605204 -0.104449 20.055615 0.000002 3 Zn 4.163547 8.306117 5.326054 0.950568 71.042432 0.14639251E+04 0.44264122E+05 15.593998 13.826373 0.180000 1.927959 0.997479 45.442769 125.054083 0.413661 0.489699 -1.076373 -0.005826 0.001946 -0.009532 0.011340 -0.002492 -0.004612 -0.001825 0.017419 0.013408 -0.011689 0.001466 0.010223 17.190458 18.434672 0.736449 0.459499 15.903035 -0.247049 17.233668 0.000001 4 Zn 6.001905 8.544140 2.711269 0.934853 88.379883 0.17314301E+04 0.54208964E+05 17.146152 14.422972 0.229023 1.943209 0.997008 45.400480 124.214400 0.434214 0.450543 -1.106877 -0.001963 0.002576 -0.000925 0.003368 -0.022376 0.010462 0.002652 0.030118 0.049471 -0.036238 0.010182 0.026056 19.897550 24.031831 0.742077 -5.314947 15.605204 -0.104449 20.055616 0.000002 5 Zn 0.757903 2.471604 12.558806 0.950567 71.042434 0.14639251E+04 0.44264124E+05 15.593998 13.826373 0.180000 1.927959 0.997479 45.442770 125.054084 0.413661 0.489699 -1.076373 0.005826 0.001946 -0.009532 0.011340 0.002492 0.004612 -0.001825 0.017419 0.013408 -0.011689 0.001466 0.010223 17.190458 18.434671 -0.736449 -0.459499 15.903035 -0.247049 17.233668 0.000001 6 Zn 8.762445 2.709627 9.944021 0.934853 88.379881 0.17314301E+04 0.54208964E+05 17.146152 14.422972 0.229023 1.943209 0.997008 45.400479 124.214398 0.434214 0.450543 -1.106877 0.001963 0.002576 -0.000925 0.003368 0.022376 -0.010462 0.002652 0.030118 0.049471 -0.036238 0.010182 0.026056 19.897550 24.031831 -0.742077 5.314946 15.605203 -0.104449 20.055615 0.000002 7 Zn 5.679353 2.700057 9.139450 0.950568 71.042433 0.14639251E+04 0.44264123E+05 15.593998 13.826373 0.180000 1.927959 0.997479 45.442770 125.054085 0.413661 0.489699 -1.076373 0.005826 -0.001946 0.009532 0.011340 -0.002492 -0.004612 -0.001825 0.017419 0.013408 -0.011689 0.001466 0.010223 17.190458 18.434672 0.736449 0.459499 15.903035 -0.247049 17.233668 0.000001 8 Zn 3.840995 2.462034 11.754235 0.934853 88.379883 0.17314302E+04 0.54208966E+05 17.146152 14.422972 0.229023 1.943209 0.997008 45.400480 124.214400 0.434214 0.450543 -1.106877 0.001963 -0.002576 0.000925 0.003368 -0.022376 0.010462 0.002652 0.030118 0.049471 -0.036238 0.010182 0.026056 19.897550 24.031830 0.742077 -5.314946 15.605204 -0.104449 20.055615 0.000002 9 Zn 0.000000 5.668800 0.000000 0.953594 82.192344 0.16549642E+04 0.51279883E+05 16.673273 14.362166 0.224777 1.947888 0.996581 44.928144 122.650924 0.422927 0.467393 -1.095762 0.000000 0.000000 -0.000000 0.000000 0.015402 0.032370 -0.023557 -0.021273 -0.032625 -0.051921 0.021497 0.030425 18.895198 16.582175 -0.691411 -1.040305 22.343408 4.645618 17.760011 0.000002 10 Zn 4.921450 -0.165713 7.232752 0.953594 82.192348 0.16549643E+04 0.51279886E+05 16.673273 14.362166 0.224777 1.947888 0.996581 44.928144 122.650923 0.422927 0.467393 -1.095762 0.000000 -0.000000 -0.000000 0.000000 -0.015402 -0.032370 -0.023557 -0.021273 -0.032625 -0.051921 0.021497 0.030425 18.895198 16.582175 0.691411 1.040305 22.343409 4.645618 17.760010 0.000002 11 Zn 0.000000 0.000000 0.000000 0.962473 88.269146 0.17578077E+04 0.55154193E+05 17.053073 14.484102 0.209874 1.943642 0.996908 44.776292 121.994915 0.436170 0.447552 -1.110512 0.000000 -0.000000 -0.000000 0.000000 0.012256 -0.017969 0.044629 0.035289 -0.029256 -0.061339 0.025602 0.035736 19.540126 16.992458 0.673517 -0.741314 22.953886 -5.969811 18.674035 0.000003 12 Zn 4.921450 5.503087 7.232752 0.962473 88.269149 0.17578078E+04 0.55154195E+05 17.053072 14.484101 0.209874 1.943642 0.996908 44.776292 121.994911 0.436170 0.447551 -1.110512 0.000000 -0.000000 0.000000 0.000000 -0.012256 0.017969 0.044629 0.035289 -0.029256 -0.061339 0.025602 0.035736 19.540125 16.992457 -0.673517 0.741314 22.953884 -5.969811 18.674035 0.000003 13 H 7.444185 9.613699 5.320412 0.032166 1.249936 0.88414329E+01 0.89661425E+02 1.953736 1.758353 -1.247001 2.259736 0.994266 4.103103 11.962304 0.460577 1.311356 -0.699384 -0.047047 0.020688 0.036798 0.063211 -0.004912 -0.004847 -0.004701 0.006495 -0.000131 -0.010096 0.003095 0.007001 2.073423 2.474797 -0.372620 -0.655568 1.654752 0.342068 2.090722 0.000001 14 H 0.362219 5.327912 3.843484 0.035252 1.332915 0.98821238E+01 0.99865135E+02 1.830044 1.708093 -0.849183 2.445781 0.999098 3.495447 9.183691 0.547442 1.107144 -0.752829 0.015447 -0.037786 0.049116 0.063865 -0.003730 0.000870 -0.008511 -0.012602 -0.005974 -0.007780 -0.005297 0.013077 1.864757 1.501988 -0.089262 0.255604 1.744247 -0.424722 2.348036 0.000000 15 H 6.083896 6.404918 0.530884 0.033880 1.338821 0.97288174E+01 0.98821339E+02 1.891387 1.733489 -0.943172 2.400585 0.998345 3.676713 9.974876 0.520597 1.158280 -0.737682 -0.059688 -0.009582 -0.015520 0.062413 0.006169 0.005940 -0.000286 0.003393 -0.000359 -0.008450 -0.000547 0.008996 1.956131 2.786619 0.125674 0.140200 1.519415 0.160924 1.562360 0.000001 16 H 1.878025 11.063236 3.364676 0.029943 1.323094 0.97010282E+01 0.98556075E+02 1.889079 1.741616 -0.790103 2.471305 0.999139 3.648025 9.926642 0.514188 1.172515 -0.734780 0.040271 0.024300 0.040955 0.062366 0.004531 0.005004 0.005646 -0.000910 -0.006929 -0.006845 -0.003398 0.010243 1.951871 2.021004 0.216534 0.672320 1.590259 0.177156 2.244350 0.000001 17 H 1.580770 7.609582 13.419648 0.034116 1.440768 0.10769674E+02 0.11182987E+03 1.966460 1.811489 -0.981786 2.383700 0.997819 3.686038 9.999650 0.516239 1.142616 -0.742709 0.040084 -0.027080 -0.046672 0.067218 -0.002001 -0.015721 0.000274 0.010507 0.008319 -0.012651 -0.006503 0.019154 2.029384 1.876729 -0.365531 -0.395076 2.212701 0.494333 1.998721 0.000000 18 H 6.935307 11.234415 0.148995 0.035533 1.390243 0.10116435E+02 0.10429269E+03 1.973085 1.792409 -1.138588 2.315244 0.996030 3.819801 10.613836 0.498887 1.190907 -0.728886 -0.018330 0.048827 -0.040786 0.066208 -0.007346 0.004191 -0.009864 -0.003370 -0.002714 -0.009853 -0.005047 0.014900 2.065120 1.694804 -0.064467 0.069255 2.344492 -0.781752 2.156063 0.000001 19 H 2.522735 7.226988 1.912340 0.032166 1.249935 0.88414273E+01 0.89661360E+02 1.953736 1.758352 -1.247000 2.259736 0.994266 4.103102 11.962303 0.460577 1.311356 -0.699384 -0.047047 -0.020688 -0.036798 0.063211 0.004912 0.004847 -0.004701 0.006495 -0.000131 -0.010096 0.003095 0.007001 2.073423 2.474797 0.372620 0.655568 1.654752 0.342068 2.090722 0.000001 20 H 5.283669 0.175175 3.389268 0.035252 1.332914 0.98821138E+01 0.99865010E+02 1.830043 1.708092 -0.849182 2.445781 0.999098 3.495445 9.183685 0.547442 1.107144 -0.752829 0.015447 0.037786 -0.049116 0.063865 0.003730 -0.000870 -0.008511 -0.012602 -0.005974 -0.007780 -0.005297 0.013077 1.864756 1.501988 0.089262 -0.255604 1.744246 -0.424722 2.348035 0.000000 21 H 1.162446 10.435769 6.701868 0.033879 1.338821 0.97288172E+01 0.98821336E+02 1.891388 1.733490 -0.943172 2.400585 0.998345 3.676713 9.974876 0.520597 1.158280 -0.737682 -0.059688 0.009582 0.015520 0.062413 -0.006169 -0.005940 -0.000286 0.003393 -0.000359 -0.008450 -0.000547 0.008996 1.956131 2.786619 -0.125674 -0.140200 1.519415 0.160924 1.562360 0.000001 22 H 6.799475 5.777451 3.868076 0.029943 1.323094 0.97010282E+01 0.98556075E+02 1.889079 1.741616 -0.790103 2.471305 0.999139 3.648025 9.926642 0.514188 1.172515 -0.734780 0.040271 -0.024300 -0.040955 0.062366 -0.004531 -0.005004 0.005646 -0.000910 -0.006929 -0.006845 -0.003398 0.010243 1.951871 2.021004 -0.216534 -0.672320 1.590259 0.177156 2.244350 0.000001 23 H 6.502220 8.899679 8.278608 0.034116 1.440767 0.10769668E+02 0.11182980E+03 1.966459 1.811489 -0.981786 2.383700 0.997819 3.686037 9.999645 0.516239 1.142616 -0.742709 0.040084 0.027080 0.046672 0.067218 0.002001 0.015721 0.000274 0.010507 0.008319 -0.012651 -0.006503 0.019154 2.029383 1.876728 0.365530 0.395075 2.212700 0.494333 1.998721 0.000000 24 H 2.013857 5.606272 7.083757 0.035533 1.390243 0.10116435E+02 0.10429269E+03 1.973085 1.792409 -1.138588 2.315245 0.996030 3.819801 10.613836 0.498887 1.190907 -0.728886 -0.018330 -0.048827 0.040786 0.066208 0.007346 -0.004191 -0.009864 -0.003370 -0.002713 -0.009853 -0.005047 0.014900 2.065120 1.694804 0.064467 -0.069255 2.344492 -0.781752 2.156063 0.000001 25 H 2.398715 1.392475 9.145092 0.032166 1.249936 0.88414329E+01 0.89661425E+02 1.953736 1.758353 -1.247001 2.259736 0.994266 4.103103 11.962304 0.460577 1.311356 -0.699384 0.047047 -0.020688 -0.036798 0.063211 -0.004912 -0.004847 -0.004701 0.006495 -0.000131 -0.010096 0.003095 0.007001 2.073423 2.474797 -0.372620 -0.655568 1.654752 0.342068 2.090722 0.000001 26 H 9.480681 5.678262 10.622020 0.035252 1.332915 0.98821233E+01 0.99865133E+02 1.830044 1.708093 -0.849182 2.445781 0.999098 3.495447 9.183692 0.547442 1.107144 -0.752829 -0.015447 0.037786 -0.049116 0.063865 -0.003730 0.000870 -0.008511 -0.012602 -0.005974 -0.007780 -0.005297 0.013077 1.864757 1.501989 -0.089262 0.255604 1.744247 -0.424722 2.348037 0.000000 27 H 3.759004 4.601256 13.934620 0.033880 1.338820 0.97288116E+01 0.98821261E+02 1.891386 1.733489 -0.943171 2.400585 0.998345 3.676712 9.974871 0.520598 1.158280 -0.737682 0.059688 0.009582 0.015520 0.062413 0.006169 0.005940 -0.000286 0.003393 -0.000359 -0.008450 -0.000547 0.008996 1.956130 2.786617 0.125674 0.140200 1.519414 0.160924 1.562359 0.000001 28 H 7.964875 -0.057062 11.100828 0.029943 1.323095 0.97010283E+01 0.98556076E+02 1.889079 1.741616 -0.790103 2.471305 0.999139 3.648025 9.926642 0.514188 1.172515 -0.734780 -0.040271 -0.024301 -0.040955 0.062366 0.004531 0.005004 0.005646 -0.000910 -0.006929 -0.006845 -0.003398 0.010243 1.951871 2.021004 0.216534 0.672320 1.590259 0.177156 2.244350 0.000001 29 H 8.262130 3.396592 1.045856 0.034116 1.440767 0.10769670E+02 0.11182982E+03 1.966459 1.811489 -0.981787 2.383700 0.997819 3.686037 9.999646 0.516239 1.142616 -0.742709 -0.040084 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0.659942 0.366951 -1.131976 -0.016870 0.053380 -0.021819 0.060083 -0.004103 0.048852 0.001399 -0.049937 -0.168715 -0.083789 0.030260 0.053529 10.310300 8.484452 -2.697375 -0.808495 14.125638 -2.727943 8.320811 -0.000001 104 O 3.891292 5.724381 9.014902 -0.492596 31.507993 0.43202221E+03 0.98069338E+04 7.810663 6.339906 0.448036 2.206962 0.998786 26.079563 66.039477 0.773371 0.348892 -1.150204 0.012051 -0.041796 0.027625 0.051529 0.065501 0.036848 -0.049665 0.034820 0.098332 -0.110795 0.051271 0.059524 8.811043 5.622682 1.028990 -1.977189 9.090166 -4.945101 11.720279 -0.000000 105 O 4.656282 1.919002 7.566182 -0.547902 40.672741 0.65387420E+03 0.16555132E+05 9.523316 8.024698 -0.263554 1.965739 0.994643 28.390383 77.315443 0.655048 0.369313 -1.127677 -0.023494 0.037721 -0.042299 0.061352 -0.031562 -0.004853 -0.044776 0.046165 0.042826 -0.068384 0.019947 0.048437 10.566058 8.527261 -1.969312 2.980996 13.009654 -0.695034 10.161260 -0.000000 106 O 3.798769 3.821395 6.742227 -0.496416 35.148858 0.47220625E+03 0.10973500E+05 8.503537 6.695044 0.438877 2.210554 0.998043 26.283281 67.609342 0.740434 0.355964 -1.143053 0.021054 -0.046990 0.008727 0.052226 -0.005296 -0.081665 -0.001146 -0.057938 -0.086927 -0.103847 0.043020 0.060827 9.795679 5.803471 -0.105002 0.319403 17.998967 -1.133046 5.584600 -0.000000 107 O 6.442473 4.321790 8.115003 -0.538736 39.483702 0.61912153E+03 0.15436700E+05 9.263268 7.757268 -0.230579 1.978554 0.995450 27.962560 75.154742 0.673992 0.364479 -1.133302 0.059477 0.009477 -0.001078 0.060237 0.017290 -0.013818 0.050508 0.052955 -0.023203 -0.071050 0.034629 0.036421 10.227450 14.061502 1.070380 0.590767 9.299524 -2.710978 7.321323 -0.000000 108 O 8.641672 4.200916 8.556056 -0.491284 31.973073 0.44122539E+03 0.10068139E+05 7.903088 6.415931 0.583205 2.257996 0.999010 25.962587 65.901251 0.767233 0.349857 -1.149482 -0.050811 -0.000117 -0.015387 0.053090 -0.064336 0.048713 0.036869 -0.017325 0.075777 -0.105889 0.048985 0.056904 8.880788 10.668316 -2.714452 3.772680 7.301611 -3.082155 8.672438 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000079 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= 26900 The rms potential error without charges in kcal/mol is= 2.89069 The rms potential error with partial charges in kcal/mol is= 0.77688 The RRMSE value at monopole order= 0.26875 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76384 The RRMSE value at monopole order with cloud penetration is= 0.26424 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70893 The RRMSE value at dipole order= 0.24525 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69147 The RRMSE value at dipole order with cloud penetration= 0.23921 ****************************************************** 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.