108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.811100 0.000000 0.000000 }, { 0.757250 10.821036 0.000000 }, { 0.235158 0.589029 14.006648 }] Cu 8.970921 7.284024 5.410208 0.756848 Cu 8.971351 7.292990 2.764632 0.761678 Cu 2.832587 4.126041 8.596440 0.756855 Cu 2.832157 4.117075 11.242016 0.761677 H 8.612079 3.013074 6.084488 0.116207 H 8.399448 0.720295 6.063478 0.123504 H 8.560397 0.721959 2.063179 0.121430 H 8.767315 3.028275 2.071583 0.119428 H 4.713544 7.179939 6.102697 0.119714 H 2.399376 7.110507 6.098495 0.119406 H 2.419667 7.394445 2.068782 0.118498 H 4.724821 7.456714 2.082789 0.117703 H 7.070113 7.499227 7.828316 0.095451 H 7.065392 7.674409 10.115601 0.123345 H 11.076101 7.568332 10.011952 0.118079 H 10.960675 7.417840 7.745676 0.094832 H 10.692756 6.388883 0.389385 0.088069 H 10.933749 6.834111 12.108747 0.128941 H 7.400457 8.731944 12.104545 0.126623 H 7.249470 8.182775 0.383782 0.095887 H 3.191429 8.396991 7.922160 0.116207 H 3.404060 10.689770 7.943170 0.123504 H 3.243111 10.688106 11.943469 0.121428 H 3.036193 8.381790 11.935065 0.119427 H 7.089964 4.230126 7.903951 0.119715 H 9.404132 4.299558 7.908153 0.119406 H 9.383841 4.015620 11.937866 0.118498 H 7.078687 3.953351 11.923859 0.117703 H 4.733395 3.910838 6.178332 0.095452 H 4.738116 3.735656 3.891047 0.123346 H 0.727407 3.841733 3.994696 0.118079 H 0.842833 3.992225 6.260972 0.094833 H 1.110752 5.021182 13.617263 0.088070 H 0.869759 4.575954 1.897901 0.128941 H 4.403051 2.678121 1.902103 0.126625 H 4.554038 3.227290 13.622866 0.095887 C 8.823772 4.762633 4.098345 0.576018 C 6.445817 7.349878 4.096804 0.577542 C 9.090138 9.813208 4.056325 0.585725 C 0.681936 7.223482 4.076075 0.575351 C 8.678808 3.265495 4.084339 -0.017986 C 8.589232 2.555455 5.263698 -0.108053 C 8.467357 1.187145 5.251092 -0.099141 C 8.441279 0.493344 4.063329 -0.000137 C 8.561077 1.188059 2.879767 -0.111170 C 8.682259 2.563589 2.883969 -0.117788 C 4.953426 7.329065 4.090782 -0.009046 C 4.246995 7.224651 5.287510 -0.108876 C 2.870201 7.185754 5.288910 -0.105736 C 2.174252 7.260203 4.074394 -0.011603 C 2.882294 7.355203 2.885369 -0.111499 C 4.255706 7.390183 2.893773 -0.105231 C 7.893643 7.513924 8.280730 0.101640 C 7.881955 7.616015 9.653382 -0.185062 C 9.076679 7.633522 10.352734 0.102344 C 10.235865 7.556013 9.590352 -0.180590 C 10.159866 7.464368 8.234508 0.105945 C 10.185637 7.309687 13.922608 0.089679 C 10.201525 7.220699 12.552758 -0.188683 C 9.111469 7.715066 11.828614 0.113325 C 8.123362 8.329737 12.549957 -0.189489 C 8.187660 8.359268 13.921207 0.101546 C 2.979736 6.647432 9.908303 0.576019 C 5.357691 4.060187 9.909844 0.577542 C 2.713370 1.596857 9.950323 0.585725 C 11.121572 4.186583 9.930573 0.575352 C 3.124700 8.144570 9.922309 -0.017988 C 3.214276 8.854610 8.742950 -0.108052 C 3.336151 10.222920 8.755556 -0.099142 C 3.362229 10.916721 9.943319 -0.000140 C 3.242431 10.222006 11.126881 -0.111170 C 3.121249 8.846476 11.122679 -0.117787 C 6.850082 4.081000 9.915866 -0.009047 C 7.556513 4.185414 8.719138 -0.108874 C 8.933307 4.224311 8.717738 -0.105734 C 9.629256 4.149862 9.932254 -0.011605 C 8.921214 4.054862 11.121279 -0.111499 C 7.547802 4.019882 11.112875 -0.105230 C 3.909865 3.896141 5.725918 0.101641 C 3.921553 3.794050 4.353266 -0.185062 C 2.726829 3.776543 3.653914 0.102344 C 1.567643 3.854052 4.416296 -0.180589 C 1.643642 3.945697 5.772140 0.105945 C 1.617871 4.100378 0.084040 0.089680 C 1.601983 4.189366 1.453890 -0.188682 C 2.692039 3.694999 2.178034 0.113325 C 3.680146 3.080328 1.456691 -0.189489 C 3.615848 3.050797 0.085441 0.101546 N 9.010196 7.436159 7.563730 -0.223955 N 8.948347 7.247759 0.613491 -0.221412 N 2.793312 3.973906 6.442918 -0.223955 N 2.855161 4.162306 13.393157 -0.221412 O 8.900838 5.319760 5.208792 -0.516860 O 8.852904 5.337202 2.986077 -0.533607 O 7.026047 7.316872 5.216076 -0.517886 O 7.030574 7.387496 2.984256 -0.524314 O 9.022335 9.243369 5.162710 -0.521585 O 9.069702 9.247000 2.943497 -0.523104 O 10.913002 7.238988 5.191004 -0.515606 O 10.917971 7.190616 2.960025 -0.526344 O 2.902670 6.090305 8.797856 -0.516861 O 2.950604 6.072863 11.020571 -0.533606 O 4.777461 4.093193 8.790572 -0.517887 O 4.772934 4.022569 11.022392 -0.524314 O 2.781173 2.166696 8.843938 -0.521587 O 2.733806 2.163065 11.063151 -0.523104 O 0.890506 4.171077 8.815644 -0.515607 O 0.885537 4.219449 11.046623 -0.526343 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 8.970921 7.284024 5.410208 0.756848 70.044687 0.12130198E+04 0.34306728E+05 14.460392 11.898442 1.278419 2.310490 0.994203 42.548076 106.140633 0.494824 0.437667 -1.129192 -0.000933 0.001387 0.080791 0.080808 0.001141 -0.000466 -0.005567 0.018321 -0.712531 -0.237600 0.109612 0.127988 17.492071 18.924864 0.207814 0.135337 18.628634 -0.139416 14.922716 0.000139 2 Cu 8.971351 7.292990 2.764632 0.761678 71.916532 0.12208239E+04 0.34595066E+05 14.726404 11.938464 1.201098 2.289052 0.993611 42.535494 106.335723 0.493708 0.437799 -1.128708 -0.002018 0.000325 -0.080379 0.080405 -0.003235 -0.001084 0.000040 0.012512 -0.695905 -0.231972 0.108941 0.123030 17.998179 19.216986 0.062684 -0.232178 18.824646 0.327508 15.952906 -0.000149 3 Cu 2.832587 4.126041 8.596440 0.756855 70.044381 0.12130137E+04 0.34306499E+05 14.460321 11.898387 1.278444 2.310499 0.994203 42.547980 106.140159 0.494827 0.437665 -1.129194 0.000933 -0.001387 -0.080791 0.080808 0.001141 -0.000466 -0.005568 0.018319 -0.712517 -0.237595 0.109611 0.127985 17.491979 18.924767 0.207813 0.135335 18.628535 -0.139416 14.922635 0.002029 4 Cu 2.832157 4.117075 11.242016 0.761677 71.916429 0.12208220E+04 0.34595002E+05 14.726406 11.938466 1.201104 2.289054 0.993611 42.535449 106.335671 0.493707 0.437800 -1.128707 0.002018 -0.000325 0.080380 0.080406 -0.003234 -0.001084 0.000040 0.012513 -0.695940 -0.231983 0.108947 0.123036 17.998179 19.216990 0.062683 -0.232177 18.824644 0.327508 15.952902 -0.002041 5 H 8.612079 3.013074 6.084488 0.116207 0.971792 0.67252126E+01 0.63571832E+02 1.645951 1.531896 -1.108346 2.354062 0.996161 3.538577 9.898971 0.495181 1.308530 -0.701084 0.001488 0.017090 0.034080 0.038154 -0.000156 -0.000566 0.001676 -0.014475 0.031833 -0.012558 0.001620 0.010938 1.701859 1.310046 0.037523 0.001503 1.745305 0.462152 2.050225 0.000001 6 H 8.399448 0.720295 6.063478 0.123504 1.078744 0.78627403E+01 0.75584702E+02 1.633043 1.560592 -0.920321 2.447590 0.998925 3.204175 8.405344 0.548542 1.161546 -0.738538 -0.002657 -0.018881 0.036481 0.041163 0.001774 -0.000983 -0.002975 -0.012876 0.049149 -0.014880 -0.002028 0.016908 1.644082 1.275766 0.052882 -0.051481 1.806843 -0.332932 1.849637 0.000004 7 H 8.560397 0.721959 2.063179 0.121430 1.131814 0.82155552E+01 0.79590935E+02 1.664143 1.577175 -0.995503 2.408107 0.998277 3.230079 8.417166 0.556834 1.135413 -0.745148 0.001290 -0.018477 -0.035603 0.040132 0.000669 -0.002165 0.001965 -0.013665 0.050748 -0.015482 -0.001774 0.017255 1.684884 1.292435 0.031303 0.009475 1.821289 0.359706 1.940928 -0.000001 8 H 8.767315 3.028275 2.071583 0.119428 1.067276 0.76552420E+01 0.73368140E+02 1.639833 1.552260 -0.987159 2.409661 0.998486 3.274791 8.680976 0.541447 1.180324 -0.732891 0.003236 0.017885 -0.035618 0.039987 0.001046 -0.001762 -0.001929 -0.015713 0.052613 -0.016773 -0.001065 0.017838 1.672651 1.345772 0.083647 -0.072333 1.730536 -0.365715 1.941645 -0.000001 9 H 4.713544 7.179939 6.102697 0.119714 1.019356 0.73786267E+01 0.71331104E+02 1.700816 1.609090 -1.000224 2.407257 0.997665 3.520819 9.936271 0.481489 1.315880 -0.700624 0.017968 -0.003287 0.035916 0.040294 0.000074 0.004806 -0.003731 0.009207 0.040668 -0.011994 -0.003392 0.015386 1.743153 1.837905 0.004138 0.340802 1.345199 0.012733 2.046356 0.000002 10 H 2.399376 7.110507 6.098495 0.119406 1.006339 0.72226540E+01 0.70120075E+02 1.741784 1.633042 -1.277896 2.277889 0.993850 3.744471 10.926619 0.455650 1.384615 -0.685164 -0.019019 -0.004737 0.034628 0.039790 0.000678 -0.006688 -0.002015 0.011839 0.027722 -0.010743 -0.002488 0.013231 1.803464 1.826041 0.037316 -0.372458 1.400070 0.009836 2.184282 0.000001 11 H 2.419667 7.394445 2.068782 0.118498 1.103225 0.80200095E+01 0.77936246E+02 1.693136 1.602174 -0.978914 2.413384 0.998288 3.332432 8.959767 0.525129 1.200261 -0.728213 -0.017527 0.003959 -0.035523 0.039809 -0.001735 0.001350 -0.004104 0.015454 0.050931 -0.016867 -0.000742 0.017609 1.730300 1.786014 0.005038 0.396818 1.353101 -0.025750 2.051786 -0.000001 12 H 4.724821 7.456714 2.082789 0.117703 1.086928 0.78101420E+01 0.75209860E+02 1.660116 1.568029 -0.951713 2.425935 0.998562 3.282260 8.714444 0.538778 1.180539 -0.733039 0.017197 0.002942 -0.035466 0.039525 0.000767 -0.000723 -0.002390 0.012786 0.048721 -0.014737 -0.001722 0.016458 1.693366 1.802102 0.062494 -0.386492 1.296452 -0.076692 1.981543 -0.000001 13 H 7.070113 7.499227 7.828316 0.095451 1.119349 0.78728311E+01 0.76881539E+02 1.775882 1.635036 -0.911157 2.442182 0.998639 3.484075 9.687267 0.492561 1.273372 -0.710724 -0.041359 -0.000930 -0.021541 0.046642 0.001076 0.000095 0.000555 0.029791 -0.001475 -0.014710 -0.000471 0.015181 1.851873 2.303785 0.000871 0.531671 1.372512 0.004480 1.879323 0.000002 14 H 7.065392 7.674409 10.115601 0.123345 1.018091 0.74680448E+01 0.72104434E+02 1.674909 1.602235 -0.866049 2.470357 0.999085 3.413644 9.494248 0.492124 1.289070 -0.707255 -0.032074 0.000200 0.016124 0.035899 0.001502 -0.001811 0.001108 0.027425 0.011852 -0.015844 0.003651 0.012192 1.692205 2.047419 -0.062259 -0.292854 1.336881 0.077233 1.692314 0.000001 15 H 11.076101 7.568332 10.011952 0.118079 1.003950 0.73514428E+01 0.71789445E+02 1.748177 1.656011 -1.254957 2.286585 0.993719 3.780388 11.115771 0.448366 1.398895 -0.682428 0.030204 -0.002224 0.014941 0.033770 -0.004161 0.002474 0.002196 0.016006 0.015762 -0.012079 0.004147 0.007933 1.786767 2.250137 0.052561 0.317484 1.369659 0.000348 1.740504 0.000000 16 H 10.960675 7.417840 7.745676 0.094832 1.085976 0.76653189E+01 0.74932233E+02 1.784523 1.646051 -0.990675 2.402964 0.997334 3.645812 10.400787 0.472694 1.325524 -0.698225 0.040786 -0.004055 -0.023571 0.047281 -0.001417 -0.003771 0.000432 0.024534 -0.002584 -0.011922 -0.001839 0.013762 1.861957 2.256547 -0.023007 -0.518299 1.375436 0.029042 1.953888 0.000001 17 H 10.692756 6.388883 0.389385 0.088069 1.180075 0.82129021E+01 0.81549090E+02 1.869075 1.688640 -1.207260 2.298049 0.994098 3.764116 10.765040 0.473778 1.301993 -0.702502 0.034144 -0.013511 0.022653 0.043145 -0.007543 0.000640 -0.002947 0.013850 0.005591 -0.011618 0.001896 0.009722 1.971116 2.196349 -0.425718 0.558570 1.628281 -0.233478 2.088719 -0.000001 18 H 10.933749 6.834111 12.108747 0.128941 0.945235 0.67320002E+01 0.64425062E+02 1.691813 1.594593 -1.262497 2.291939 0.994107 3.693896 10.815498 0.451865 1.416404 -0.679089 0.028982 -0.015130 -0.017284 0.036981 -0.009153 -0.000909 0.002565 0.018119 0.014523 -0.015500 0.004488 0.011012 1.734675 1.866445 -0.288958 -0.306107 1.496446 0.152123 1.841133 -0.000001 19 H 7.400457 8.731944 12.104545 0.126623 1.093006 0.79226376E+01 0.76566241E+02 1.669154 1.583072 -0.908060 2.454308 0.998852 3.251593 8.648392 0.534288 1.186214 -0.732162 -0.025833 0.017357 -0.015796 0.034902 -0.012453 0.000574 -0.000892 0.009472 0.014897 -0.015814 0.004815 0.011000 1.689111 1.842873 -0.312211 0.324775 1.478078 -0.122971 1.746381 0.000001 20 H 7.249470 8.182775 0.383782 0.095887 1.273755 0.90185867E+01 0.89771464E+02 1.835191 1.675463 -0.952813 2.422104 0.998133 3.378121 9.034348 0.527161 1.167247 -0.737212 -0.033863 0.021153 0.022995 0.046075 -0.015972 0.000051 0.002500 0.015141 0.006243 -0.018934 0.002184 0.016750 1.912211 2.064616 -0.367611 -0.501358 1.614868 0.277611 2.057148 -0.000000 21 H 3.191429 8.396991 7.922160 0.116207 0.971791 0.67251984E+01 0.63571664E+02 1.645949 1.531894 -1.108348 2.354062 0.996161 3.538573 9.898957 0.495181 1.308531 -0.701084 -0.001488 -0.017090 -0.034080 0.038154 -0.000156 -0.000566 0.001676 -0.014475 0.031833 -0.012558 0.001620 0.010938 1.701857 1.310045 0.037523 0.001503 1.745303 0.462152 2.050223 0.000002 22 H 3.404060 10.689770 7.943170 0.123504 1.078745 0.78627427E+01 0.75584738E+02 1.633045 1.560594 -0.920323 2.447589 0.998925 3.204174 8.405345 0.548541 1.161547 -0.738537 0.002657 0.018881 -0.036481 0.041163 0.001774 -0.000983 -0.002975 -0.012876 0.049149 -0.014880 -0.002028 0.016908 1.644083 1.275766 0.052882 -0.051481 1.806845 -0.332932 1.849639 0.000005 23 H 3.243111 10.688106 11.943469 0.121428 1.131817 0.82155780E+01 0.79591227E+02 1.664147 1.577178 -0.995506 2.408106 0.998277 3.230081 8.417180 0.556832 1.135416 -0.745147 -0.001290 0.018477 0.035603 0.040132 0.000669 -0.002165 0.001965 -0.013665 0.050748 -0.015482 -0.001774 0.017255 1.684888 1.292437 0.031303 0.009475 1.821294 0.359708 1.940934 -0.000002 24 H 3.036193 8.381790 11.935065 0.119427 1.067275 0.76552282E+01 0.73367975E+02 1.639832 1.552259 -0.987159 2.409661 0.998486 3.274787 8.680964 0.541447 1.180325 -0.732890 -0.003236 -0.017885 0.035618 0.039988 0.001046 -0.001762 -0.001929 -0.015713 0.052613 -0.016773 -0.001065 0.017838 1.672650 1.345771 0.083647 -0.072333 1.730535 -0.365715 1.941644 -0.000002 25 H 7.089964 4.230126 7.903951 0.119715 1.019355 0.73786192E+01 0.71331019E+02 1.700816 1.609089 -1.000227 2.407257 0.997665 3.520817 9.936267 0.481489 1.315880 -0.700623 -0.017968 0.003287 -0.035916 0.040294 0.000073 0.004806 -0.003731 0.009207 0.040668 -0.011994 -0.003392 0.015386 1.743153 1.837905 0.004138 0.340802 1.345199 0.012733 2.046356 0.000002 26 H 9.404132 4.299558 7.908153 0.119406 1.006338 0.72226472E+01 0.70119993E+02 1.741783 1.633041 -1.277899 2.277888 0.993850 3.744469 10.926612 0.455650 1.384615 -0.685164 0.019019 0.004737 -0.034628 0.039790 0.000678 -0.006688 -0.002015 0.011838 0.027723 -0.010743 -0.002489 0.013231 1.803463 1.826040 0.037316 -0.372457 1.400069 0.009836 2.184282 0.000001 27 H 9.383841 4.015620 11.937866 0.118498 1.103224 0.80200005E+01 0.77936149E+02 1.693137 1.602175 -0.978914 2.413385 0.998288 3.332430 8.959766 0.525128 1.200263 -0.728213 0.017527 -0.003959 0.035523 0.039809 -0.001735 0.001350 -0.004104 0.015454 0.050932 -0.016867 -0.000741 0.017609 1.730301 1.786015 0.005038 0.396818 1.353101 -0.025750 2.051787 -0.000001 28 H 7.078687 3.953351 11.923859 0.117703 1.086926 0.78101281E+01 0.75209701E+02 1.660115 1.568028 -0.951713 2.425936 0.998562 3.282257 8.714438 0.538777 1.180541 -0.733039 -0.017197 -0.002942 0.035466 0.039525 0.000767 -0.000723 -0.002390 0.012786 0.048721 -0.014737 -0.001722 0.016458 1.693365 1.802102 0.062494 -0.386492 1.296452 -0.076692 1.981543 -0.000001 29 H 4.733395 3.910838 6.178332 0.095452 1.119349 0.78728300E+01 0.76881528E+02 1.775882 1.635036 -0.911156 2.442183 0.998639 3.484075 9.687268 0.492561 1.273372 -0.710724 0.041359 0.000930 0.021541 0.046642 0.001076 0.000095 0.000555 0.029791 -0.001475 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4.487637 6.103237 0.266804 11.184198 -0.000017 101 O 2.902670 6.090305 8.797856 -0.516861 36.599597 0.57221427E+03 0.13980733E+05 8.790650 7.448404 0.314577 2.151619 0.997737 27.492844 73.007776 0.689502 0.363579 -1.134663 0.002936 -0.009307 0.018781 0.021165 -0.003041 0.005380 0.048349 0.066169 -0.039115 -0.068934 0.028641 0.040293 9.900102 6.183363 0.373347 0.227871 13.108387 3.556077 10.408555 0.000197 102 O 2.950604 6.072863 11.020571 -0.533606 36.592996 0.56238207E+03 0.13708003E+05 8.823964 7.390977 0.246495 2.115447 0.998634 28.052926 74.885980 0.689858 0.364253 -1.131912 0.006993 -0.008578 -0.023697 0.026154 -0.003182 -0.009103 -0.055736 0.058104 -0.048115 -0.074987 0.033120 0.041867 9.987504 6.220427 0.308285 -0.376176 13.435016 -4.141927 10.307068 -0.000202 103 O 4.777461 4.093193 8.790572 -0.517887 36.735367 0.54407992E+03 0.13127018E+05 8.836017 7.238879 0.256857 2.129263 0.998427 27.464942 72.479328 0.702897 0.361170 -1.136535 -0.009991 -0.005436 0.022647 0.025343 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2.128724 0.999091 27.548422 72.437191 0.714667 0.358586 -1.138194 0.000696 0.007661 -0.026737 0.027822 -0.000681 0.003760 0.055609 0.061661 -0.068905 -0.076880 0.033946 0.042934 9.966290 5.441250 0.527398 0.253675 14.963193 4.249686 9.494427 -0.000214 107 O 0.890506 4.171077 8.815644 -0.515607 37.855410 0.57283308E+03 0.14024207E+05 9.070148 7.489968 0.158395 2.100190 0.997201 27.698899 74.052416 0.681228 0.367251 -1.129833 0.007595 -0.004948 0.015337 0.017815 0.002250 -0.057562 -0.004223 -0.060620 -0.017802 -0.075196 0.031231 0.043966 10.442703 14.340671 -0.673578 -4.366859 5.974777 0.280068 11.012660 0.000070 108 O 0.885537 4.219449 11.046623 -0.526343 38.128902 0.57404593E+03 0.14071062E+05 9.128685 7.502420 0.151155 2.093661 0.997141 27.950967 74.941034 0.679577 0.367695 -1.128711 0.008131 -0.011060 -0.022877 0.026680 0.008712 0.061689 -0.000147 -0.059888 -0.036458 -0.080345 0.033294 0.047051 10.525991 14.290528 -0.481913 4.487641 6.103241 0.266804 11.184204 -0.000067 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000109 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= 43463 The rms potential error without charges in kcal/mol is= 3.12915 The rms potential error with partial charges in kcal/mol is= 0.46717 The RRMSE value at monopole order= 0.14930 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45956 The RRMSE value at monopole order with cloud penetration is= 0.14686 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58291 The RRMSE value at dipole order= 0.18628 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56117 The RRMSE value at dipole order with cloud penetration= 0.17934 ****************************************************** 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.