108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.883000 0.000000 0.000000 }, { -2.219908 10.697902 0.000000 }, { -0.024304 -0.610864 14.052508 }] Zn 2.098289 3.139998 12.517693 0.840473 Zn 2.099721 3.130473 9.581843 0.841768 Zn 6.540499 6.947040 1.534815 0.840473 Zn 6.539067 6.956565 4.470665 0.841768 H 6.387689 3.248541 13.077264 0.113654 H 8.710687 3.167726 13.066022 0.115602 H 6.377033 3.099530 9.048410 0.111183 H 1.169135 7.281462 9.045599 0.107772 H 1.211140 7.397186 13.028080 0.111581 H 0.585981 9.630540 12.987328 0.121549 H 0.513697 9.530709 8.983768 0.118205 H 8.696518 3.025011 9.039978 0.113156 H 0.202036 3.099536 7.325572 0.094969 H 0.153303 3.148644 5.039229 0.124004 H 4.061486 3.656244 5.051877 0.129192 H 4.016984 3.515960 7.343841 0.093133 H 0.091374 3.338634 2.981942 0.129082 H 4.120905 3.648600 3.012858 0.130676 H 0.171084 3.434752 0.697004 0.103770 H 4.067491 3.725583 0.725109 0.102937 H 2.251099 6.838497 0.975244 0.113655 H -0.071899 6.919312 0.986486 0.115603 H 2.261755 6.987508 5.004098 0.111184 H 7.469653 2.805576 5.006909 0.107772 H 7.427648 2.689852 1.024428 0.111581 H 8.052807 0.456498 1.065180 0.121548 H 8.125091 0.556329 5.068740 0.118206 H -0.057730 7.062027 5.012530 0.113157 H 8.436752 6.987502 6.726936 0.094970 H 8.485485 6.938394 9.013279 0.124004 H 4.577302 6.430794 9.000631 0.129193 H 4.621804 6.571078 6.708667 0.093134 H 8.547414 6.748404 11.070566 0.129082 H 4.517883 6.438438 11.039650 0.130676 H 8.467704 6.652286 13.355504 0.103770 H 4.571297 6.361455 13.327399 0.102937 C 4.643235 3.257800 11.067755 0.596207 C 6.144497 3.187011 11.071971 -0.029548 C 6.849999 3.202729 12.260813 -0.106521 C 8.236922 3.153824 12.253787 -0.113028 C 6.849263 3.115511 9.862050 -0.116629 C 1.738705 5.695852 11.067755 0.597535 C 1.302618 7.132488 11.045271 -0.029061 C 1.065767 7.759011 9.847998 -0.122959 C 1.093208 7.829997 12.201793 -0.113539 C 2.400465 0.578369 10.935662 0.599929 C 0.514642 9.805128 10.989061 -0.013053 C 0.710637 9.166073 12.179309 -0.103643 C 0.669903 9.107648 9.807245 -0.121196 C -0.444292 3.031249 11.062134 0.598477 C 8.921845 3.082599 11.062134 -0.019429 C 8.228347 3.067675 9.855024 -0.118197 C 1.013565 3.188222 6.860434 0.104630 C 0.977477 3.234180 5.483289 -0.177420 C 2.109795 3.400372 4.760990 0.120897 C 3.240850 3.518500 5.488910 -0.172557 C 3.207851 3.438065 6.871676 0.099908 C 2.106003 3.468425 3.293908 0.107529 C 0.920951 3.417480 2.546314 -0.175772 C 3.295720 3.599620 2.564583 -0.177746 C 0.977266 3.484405 1.179005 0.102027 C 3.254141 3.656092 1.191653 0.121330 C 3.995553 6.829238 2.984753 0.596207 C 2.494291 6.900027 2.980537 -0.029547 C 1.788789 6.884309 1.791695 -0.106521 C 0.401866 6.933214 1.798721 -0.113028 C 1.789525 6.971527 4.190458 -0.116629 C 6.900083 4.391186 2.984753 0.597535 C 7.336170 2.954550 3.007237 -0.029061 C 7.573021 2.328027 4.204510 -0.122959 C 7.545580 2.257041 1.850715 -0.113539 C 6.238323 9.508669 3.116846 0.599929 C 8.124146 0.281910 3.063447 -0.013053 C 7.928151 0.920965 1.873199 -0.103643 C 7.968885 0.979390 4.245263 -0.121195 C 9.083080 7.055789 2.990374 0.598478 C -0.283057 7.004439 2.990374 -0.019429 C 0.410441 7.019363 4.197484 -0.118197 C 7.625223 6.898816 7.192074 0.104630 C 7.661311 6.852858 8.569219 -0.177420 C 6.528993 6.686666 9.291518 0.120897 C 5.397938 6.568538 8.563598 -0.172557 C 5.430937 6.648973 7.180832 0.099908 C 6.532785 6.618613 10.758600 0.107529 C 7.717837 6.669558 11.506194 -0.175772 C 5.343068 6.487418 11.487925 -0.177747 C 7.661522 6.602633 12.873503 0.102027 C 5.384647 6.430946 12.860855 0.121330 N 2.113549 3.258973 7.546197 -0.175805 N 2.129025 3.618168 0.489027 -0.192110 N 6.525239 6.828065 6.506311 -0.175805 N 6.509763 6.468870 13.563481 -0.192110 O 4.080065 3.291733 12.182119 -0.548265 O 4.079451 3.258346 9.947770 -0.560610 O 1.888270 5.158028 12.193361 -0.564845 O 1.936297 5.140597 9.985712 -0.571815 O 2.284549 1.157772 12.052836 -0.567953 O 2.268697 1.124324 9.819893 -0.554460 O 0.119803 3.014198 12.168067 -0.544831 O 0.120493 3.031855 9.940744 -0.560190 O 4.558723 6.795305 1.870389 -0.548265 O 4.559337 6.828692 4.104738 -0.560610 O 6.750518 4.929010 1.859147 -0.564845 O 6.702491 4.946441 4.066796 -0.571815 O 6.354239 8.929266 1.999672 -0.567952 O 6.370091 8.962714 4.232615 -0.554459 O 8.518985 7.072840 1.884441 -0.544831 O 8.518295 7.055183 4.111764 -0.560190 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 2.098289 3.139998 12.517693 0.840473 100.578199 0.19529948E+04 0.62838642E+05 17.895752 14.683465 0.317566 1.956177 0.995999 47.116200 129.492478 0.459826 0.413988 -1.133707 -0.001365 0.000298 0.016378 0.016438 -0.000805 0.001416 0.006831 0.020752 -0.338775 -0.113230 0.046353 0.066877 21.466170 22.049917 -0.940666 -0.110284 20.875732 0.345271 21.472862 -0.000006 2 Zn 2.099721 3.130473 9.581843 0.841768 104.001244 0.19889845E+04 0.64270810E+05 18.182024 14.713903 0.298641 1.951784 0.995915 47.108148 129.624574 0.464374 0.408184 -1.138046 -0.001351 -0.003040 -0.010987 0.011479 0.000282 0.001866 0.009254 0.031162 -0.313438 -0.105103 0.037257 0.067846 22.106121 21.927980 -0.956927 -0.117201 21.677697 -0.850106 22.712688 -0.000007 3 Zn 6.540499 6.947040 1.534815 0.840473 100.578204 0.19529950E+04 0.62838651E+05 17.895751 14.683465 0.317567 1.956177 0.995999 47.116202 129.492480 0.459826 0.413988 -1.133708 0.001365 -0.000298 -0.016378 0.016438 -0.000805 0.001416 0.006831 0.020752 -0.338776 -0.113230 0.046353 0.066877 21.466169 22.049914 -0.940666 -0.110284 20.875731 0.345271 21.472863 -0.000006 4 Zn 6.539067 6.956565 4.470665 0.841768 104.001254 0.19889848E+04 0.64270823E+05 18.182025 14.713905 0.298641 1.951784 0.995915 47.108152 129.624588 0.464374 0.408184 -1.138046 0.001350 0.003040 0.010987 0.011479 0.000282 0.001866 0.009254 0.031163 -0.313438 -0.105103 0.037257 0.067846 22.106122 21.927979 -0.956926 -0.117201 21.677697 -0.850106 22.712691 -0.000007 5 H 6.387689 3.248541 13.077264 0.113654 1.068444 0.77889630E+01 0.76615968E+02 1.771356 1.664352 -1.244625 2.286437 0.994479 3.737585 10.773628 0.466900 1.333651 -0.695613 -0.018009 0.001242 0.034387 0.038837 0.000551 -0.005886 -0.000014 0.010510 0.030206 -0.010323 -0.002498 0.012821 1.825878 1.845912 -0.032516 -0.365510 1.410489 -0.013941 2.221232 0.000000 6 H 8.710687 3.167726 13.066022 0.115602 1.038319 0.74822631E+01 0.72443041E+02 1.706672 1.608086 -1.019910 2.392417 0.997799 3.534642 9.918946 0.488119 1.296036 -0.704675 0.017482 0.001080 0.034069 0.038308 0.000308 0.004607 0.002833 0.007839 0.041044 -0.011091 -0.004090 0.015181 1.752285 1.833294 -0.017188 0.367668 1.339826 -0.046720 2.083735 -0.000000 7 H 6.377033 3.099530 9.048410 0.111183 1.134311 0.83299947E+01 0.81903109E+02 1.738875 1.643426 -1.008583 2.393777 0.998328 3.422313 9.323542 0.512347 1.215868 -0.724239 -0.016356 -0.004142 -0.035054 0.038903 0.000851 0.000731 0.002314 0.012459 0.053895 -0.015423 -0.002733 0.018155 1.777997 1.856294 -0.001637 0.416486 1.378918 0.013371 2.098779 -0.000001 8 H 1.169135 7.281462 9.045599 0.107772 1.093684 0.78879085E+01 0.75968254E+02 1.644013 1.557215 -1.041510 2.371166 0.998134 3.338743 8.797127 0.551657 1.152833 -0.739140 0.004089 -0.018251 -0.035677 0.040283 -0.002645 0.001403 0.001461 -0.011859 0.053897 -0.015560 -0.002552 0.018112 1.675589 1.381074 -0.118043 -0.079461 1.711633 0.357894 1.934059 -0.000001 9 H 1.211140 7.397186 13.028080 0.111581 1.007208 0.70484804E+01 0.67229310E+02 1.667089 1.554532 -1.096063 2.355699 0.996216 3.548056 9.881149 0.499468 1.285686 -0.706115 0.004328 -0.016203 0.035610 0.039361 -0.002324 0.000296 -0.001971 -0.011066 0.041396 -0.012901 -0.001163 0.014064 1.718219 1.352619 -0.116012 0.096565 1.709965 -0.431247 2.092074 -0.000001 10 H 0.585981 9.630540 12.987328 0.121549 1.119269 0.82393599E+01 0.80240669E+02 1.680427 1.602742 -1.025134 2.394492 0.998123 3.279481 8.695571 0.537948 1.169136 -0.736384 -0.004384 0.018572 0.035031 0.039891 -0.003133 -0.000851 0.002845 -0.009503 0.053116 -0.014544 -0.003576 0.018120 1.693023 1.332459 -0.106355 -0.088140 1.836997 0.340542 1.909612 0.000002 11 H 0.513697 9.530709 8.983768 0.118205 1.167373 0.85880672E+01 0.84234931E+02 1.704857 1.617692 -1.043704 2.380620 0.997888 3.305742 8.704046 0.546490 1.142687 -0.743008 -0.005771 0.017582 -0.036057 0.040529 -0.004067 0.001390 0.000053 -0.010630 0.055313 -0.015963 -0.002534 0.018497 1.721741 1.368424 -0.108450 0.128240 1.795026 -0.323652 2.001774 0.000002 12 H 8.696518 3.025011 9.039978 0.113156 1.117705 0.80571501E+01 0.78243637E+02 1.690289 1.591159 -1.030147 2.382668 0.998126 3.367890 8.997793 0.535256 1.178357 -0.732920 0.016204 -0.003711 -0.034371 0.038180 -0.001003 -0.000934 0.002621 0.012794 0.054341 -0.015723 -0.002642 0.018365 1.728892 1.824527 -0.045231 -0.405102 1.321541 0.051641 2.040608 -0.000001 13 H 0.202036 3.099536 7.325572 0.094969 1.171630 0.81060735E+01 0.78954402E+02 1.761502 1.606153 -0.946725 2.422134 0.998569 3.390083 9.114466 0.526921 1.193423 -0.729519 -0.041122 -0.004414 0.022316 0.046995 0.003262 0.001727 -0.001321 0.032104 -0.003830 -0.015894 -0.001262 0.017156 1.840437 2.198190 0.102083 -0.553255 1.338150 -0.068501 1.984972 0.000001 14 H 0.153303 3.148644 5.039229 0.124004 1.016946 0.72549481E+01 0.69393301E+02 1.655553 1.563019 -0.999108 2.410485 0.998005 3.401279 9.350078 0.507105 1.262773 -0.712430 -0.029359 -0.002792 -0.016668 0.033876 0.000702 0.000654 -0.000208 0.023563 0.014270 -0.014184 0.004671 0.009513 1.687589 1.984656 0.110974 0.362402 1.292651 0.019684 1.785459 0.000002 15 H 4.061486 3.656244 5.051877 0.129192 1.000595 0.71528863E+01 0.68899840E+02 1.706440 1.605130 -1.058908 2.386608 0.996843 3.534607 10.093464 0.470759 1.350736 -0.693169 0.030924 0.006874 -0.017157 0.036026 0.003090 -0.001034 -0.000985 0.022500 0.012589 -0.013804 0.003996 0.009808 1.748137 2.038139 0.123536 -0.373610 1.338995 -0.084524 1.867278 -0.000003 16 H 4.016984 3.515960 7.343841 0.093133 1.188347 0.83216898E+01 0.82141168E+02 1.822526 1.660897 -0.976114 2.405997 0.998201 3.526491 9.757464 0.499174 1.243097 -0.717258 0.040218 0.001722 0.022328 0.046032 0.001454 -0.001507 -0.001228 0.032391 -0.001920 -0.016029 -0.000693 0.016722 1.909807 2.253079 0.116514 0.594751 1.405520 0.041495 2.070824 -0.000001 17 H 0.091374 3.338634 2.981942 0.129082 0.963146 0.69726236E+01 0.66702877E+02 1.662525 1.584967 -0.999157 2.417103 0.997627 3.479580 9.886030 0.473895 1.351062 -0.693474 -0.032350 -0.001717 0.014922 0.035667 0.000091 -0.001437 -0.001357 0.023451 0.012075 -0.013841 0.003779 0.010063 1.687637 2.025839 0.118006 -0.288989 1.326150 -0.060228 1.710923 0.000002 18 H 4.120905 3.648600 3.012858 0.130676 0.959691 0.69457480E+01 0.66760968E+02 1.692522 1.607720 -1.113918 2.366050 0.995476 3.595023 10.430557 0.456635 1.395510 -0.683976 0.032494 0.005541 0.016145 0.036705 0.002696 0.002762 -0.001158 0.018431 0.010481 -0.011510 0.002444 0.009066 1.728676 2.104268 0.039738 0.302035 1.332370 0.006998 1.749391 -0.000002 19 H 0.171084 3.434752 0.697004 0.103770 1.082976 0.75961660E+01 0.73582731E+02 1.741146 1.608749 -0.925796 2.438415 0.998637 3.459459 9.607054 0.494893 1.277655 -0.709516 -0.042764 -0.002526 -0.021397 0.047885 0.001186 0.000369 0.001106 0.027983 -0.004647 -0.013368 -0.001459 0.014827 1.810288 2.187514 0.075867 0.513316 1.351816 0.028501 1.891532 0.000001 20 H 4.067491 3.725583 0.725109 0.102937 1.095353 0.77230922E+01 0.75601615E+02 1.796391 1.653710 -1.019630 2.397818 0.997435 3.585087 10.218186 0.471203 1.327879 -0.698259 0.043250 0.004344 -0.021592 0.048535 0.000637 -0.002945 -0.000322 0.024561 -0.004682 -0.011523 -0.002128 0.013651 1.878092 2.302262 0.070120 -0.519394 1.389369 -0.033549 1.942646 -0.000001 21 H 2.251099 6.838497 0.975244 0.113655 1.068444 0.77889655E+01 0.76615994E+02 1.771355 1.664352 -1.244626 2.286436 0.994479 3.737585 10.773626 0.466901 1.333650 -0.695614 0.018009 -0.001242 -0.034387 0.038837 0.000551 -0.005886 -0.000014 0.010510 0.030206 -0.010323 -0.002498 0.012821 1.825877 1.845912 -0.032516 -0.365510 1.410489 -0.013941 2.221231 0.000000 22 H -0.071899 6.919312 0.986486 0.115603 1.038318 0.74822522E+01 0.72442908E+02 1.706670 1.608085 -1.019909 2.392418 0.997799 3.534639 9.918935 0.488119 1.296036 -0.704675 -0.017482 -0.001080 -0.034069 0.038308 0.000308 0.004607 0.002833 0.007839 0.041044 -0.011091 -0.004090 0.015181 1.752283 1.833292 -0.017188 0.367668 1.339825 -0.046720 2.083733 -0.000000 23 H 2.261755 6.987508 5.004098 0.111184 1.134309 0.83299771E+01 0.81902889E+02 1.738873 1.643423 -1.008582 2.393778 0.998328 3.422309 9.323527 0.512347 1.215868 -0.724239 0.016356 0.004142 0.035054 0.038903 0.000851 0.000731 0.002314 0.012459 0.053895 -0.015423 -0.002733 0.018155 1.777995 1.856291 -0.001637 0.416485 1.378917 0.013371 2.098776 -0.000001 24 H 7.469653 2.805576 5.006909 0.107772 1.093683 0.78878967E+01 0.75968107E+02 1.644012 1.557213 -1.041508 2.371167 0.998134 3.338741 8.797118 0.551658 1.152832 -0.739140 -0.004089 0.018251 0.035677 0.040283 -0.002645 0.001403 0.001461 -0.011859 0.053897 -0.015560 -0.002552 0.018112 1.675587 1.381073 -0.118042 -0.079461 1.711632 0.357893 1.934057 -0.000001 25 H 7.427648 2.689852 1.024428 0.111581 1.007207 0.70484665E+01 0.67229147E+02 1.667088 1.554530 -1.096061 2.355700 0.996217 3.548053 9.881140 0.499468 1.285687 -0.706115 -0.004328 0.016203 -0.035610 0.039361 -0.002324 0.000296 -0.001971 -0.011066 0.041396 -0.012901 -0.001163 0.014064 1.718218 1.352619 -0.116012 0.096565 1.709963 -0.431246 2.092073 -0.000001 26 H 8.052807 0.456498 1.065180 0.121548 1.119270 0.82393701E+01 0.80240796E+02 1.680429 1.602744 -1.025135 2.394491 0.998123 3.279483 8.695579 0.537947 1.169137 -0.736384 0.004384 -0.018572 -0.035032 0.039892 -0.003133 -0.000851 0.002845 -0.009503 0.053117 -0.014544 -0.003576 0.018120 1.693024 1.332460 -0.106355 -0.088141 1.836998 0.340543 1.909614 0.000002 27 H 8.125091 0.556329 5.068740 0.118206 1.167370 0.85880414E+01 0.84234603E+02 1.704853 1.617688 -1.043701 2.380622 0.997888 3.305738 8.704028 0.546491 1.142686 -0.743008 0.005770 -0.017582 0.036057 0.040529 -0.004067 0.001390 0.000053 -0.010629 0.055313 -0.015963 -0.002534 0.018497 1.721737 1.368421 -0.108449 0.128239 1.795022 -0.323651 2.001769 0.000002 28 H -0.057730 7.062027 5.012530 0.113157 1.117703 0.80571378E+01 0.78243482E+02 1.690288 1.591157 -1.030146 2.382669 0.998126 3.367887 8.997781 0.535257 1.178356 -0.732921 -0.016204 0.003711 0.034371 0.038180 -0.001003 -0.000934 0.002621 0.012794 0.054341 -0.015723 -0.002642 0.018365 1.728890 1.824525 -0.045231 -0.405102 1.321540 0.051641 2.040606 -0.000001 29 H 8.436752 6.987502 6.726936 0.094970 1.171630 0.81060750E+01 0.78954416E+02 1.761501 1.606152 -0.946725 2.422135 0.998569 3.390083 9.114464 0.526922 1.193422 -0.729519 0.041122 0.004414 -0.022316 0.046995 0.003262 0.001727 -0.001321 0.032104 -0.003830 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3.187011 11.071971 -0.029548 36.815238 0.45223241E+03 0.10676639E+05 9.644776 7.080381 -0.071262 1.978885 0.999222 27.629260 78.137636 0.624095 0.415703 -1.070706 0.047464 -0.015560 -0.002308 0.050002 0.008251 -0.001423 0.000261 -0.013351 0.006033 -0.011761 0.002134 0.009627 11.900292 20.275911 -0.181766 0.355508 5.140465 0.153475 10.284501 0.000006 39 C 6.849999 3.202729 12.260813 -0.106521 33.887987 0.45166858E+03 0.10793192E+05 9.314216 7.247443 -0.222903 1.902944 0.998697 30.039060 89.006296 0.587753 0.436095 -1.044908 0.019544 -0.008191 -0.018675 0.028246 0.005321 -0.017037 0.002338 -0.039403 0.017485 -0.031289 0.013794 0.017495 10.799524 16.694422 -0.484659 0.972677 5.161788 -0.036023 10.542361 -0.000002 40 C 8.236922 3.153824 12.253787 -0.113028 33.658787 0.43922846E+03 0.10388100E+05 9.153041 7.059346 -0.017120 1.965720 0.999697 29.622617 86.371925 0.608682 0.425471 -1.054892 -0.019382 -0.006164 -0.014667 0.025075 0.003810 0.018247 0.003454 -0.030723 0.032147 -0.029190 0.008082 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0.998684 27.489450 71.877845 0.726997 0.355493 -1.141146 0.002306 -0.002481 -0.030834 0.031020 0.011289 0.008971 -0.061842 0.065970 -0.047302 -0.084106 0.040865 0.043241 9.458571 5.451198 -1.224817 0.806078 13.684522 -4.051138 9.239994 -0.000007 107 O 8.518985 7.072840 1.884441 -0.544831 35.944700 0.52792459E+03 0.12645343E+05 8.677660 7.120465 0.207832 2.121823 0.997295 27.348999 71.981832 0.710021 0.360144 -1.137008 -0.004945 0.006205 0.022449 0.023810 0.000944 0.061422 0.001938 -0.083295 -0.016619 -0.085854 0.040341 0.045513 9.936590 13.710622 -0.195279 4.429647 5.562775 -0.168307 10.536374 -0.000001 108 O 8.518295 7.055183 4.111764 -0.560190 37.275269 0.54570544E+03 0.13180819E+05 8.904376 7.240765 0.214487 2.117989 0.996975 27.731883 73.310729 0.703850 0.360281 -1.136824 -0.004357 0.006940 -0.029370 0.030492 0.005172 -0.068031 -0.000129 -0.073241 -0.006299 -0.089021 0.037033 0.051987 10.288709 14.111065 -0.120838 -4.895989 5.692436 0.083714 11.062627 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000134 The total net atomic charge of the unit cell is -0.000003 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= 46512 The rms potential error without charges in kcal/mol is= 3.30820 The rms potential error with partial charges in kcal/mol is= 0.47237 The RRMSE value at monopole order= 0.14279 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45631 The RRMSE value at monopole order with cloud penetration is= 0.13793 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50856 The RRMSE value at dipole order= 0.15373 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48601 The RRMSE value at dipole order with cloud penetration= 0.14691 ****************************************************** 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.