42 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.356200 0.000000 0.000000 }, { -0.756303 7.317218 0.000000 }, { -0.215295 -0.238694 16.296830 }] Zn 7.029071 -0.029603 12.222622 0.952830 Zn -0.644469 7.108127 4.074207 0.952832 H 5.959847 0.273870 0.185784 0.137095 H 6.832573 1.241450 7.962631 0.137096 H 0.424755 6.804654 16.111046 0.137095 H -0.447971 5.837074 8.334199 0.137097 C 4.223991 0.039215 15.157682 0.022849 C 2.853372 -0.119997 15.037085 -0.022908 C 5.039718 0.162283 0.110818 -0.094971 C 5.155519 0.274359 13.990829 0.558503 C 2.137254 0.043534 13.713782 0.574778 C 6.672223 2.753538 9.287563 0.022853 C 6.689676 4.133262 9.408160 -0.022911 C 6.848969 2.168175 8.037597 -0.094969 C 6.534097 1.802770 10.454416 0.558489 C 6.453386 4.828772 10.731463 0.574798 C 2.160611 7.039309 1.139148 0.022854 C 3.531230 7.198521 1.259745 -0.022914 C 1.344884 6.916241 16.186012 -0.094973 C 1.229083 6.804165 2.306001 0.558493 C 4.247348 7.034990 2.583048 0.574795 C -0.287621 4.324986 7.009267 0.022853 C -0.305074 2.945262 6.888670 -0.022914 C -0.464367 4.910349 8.259233 -0.094974 C -0.149495 5.275754 5.842414 0.558492 C -0.068784 2.249752 5.565367 0.574797 O 0.217496 6.917409 13.658373 -0.501478 O 4.696469 6.611328 13.273768 -0.458026 O 5.664659 1.375482 13.849046 -0.372235 O 2.726683 0.612206 12.806049 -0.320018 O -0.581436 6.031643 10.786872 -0.501477 O 0.183513 1.607874 11.171477 -0.458012 O 5.491155 1.183120 10.596199 -0.372228 O 5.948328 4.184001 11.639196 -0.320049 O 6.167106 0.161115 2.638457 -0.501477 O 1.688133 0.467196 3.023062 -0.458022 O 0.719943 5.703042 2.447784 -0.372230 O 3.657919 6.466318 3.490781 -0.320043 O 6.966038 1.046881 5.509958 -0.501479 O 6.201089 5.470650 5.125353 -0.458015 O 0.893447 5.895404 5.700631 -0.372229 O 0.436274 2.894523 4.657634 -0.320045 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 7.029071 -0.029603 12.222622 0.952830 89.699813 0.18647123E+04 0.59306999E+05 16.711345 14.371297 0.109414 1.910989 0.998015 45.174648 123.430631 0.463661 0.415347 -1.132803 0.013739 -0.012399 -0.000004 0.018507 0.020022 -0.006876 -0.007627 -0.004117 0.016334 -0.022850 -0.000459 0.023308 19.333382 17.665754 -2.847956 -0.170480 17.077058 -0.188998 23.257335 0.070534 2 Zn -0.644469 7.108127 4.074207 0.952832 89.700372 0.18647244E+04 0.59307516E+05 16.711448 14.371371 0.109368 1.910974 0.998015 45.174756 123.431287 0.463658 0.415349 -1.132801 -0.013739 0.012396 0.000001 0.018505 0.020019 -0.006875 -0.007622 -0.004130 0.016338 -0.022848 -0.000454 0.023302 19.333518 17.665902 -2.847987 -0.170481 17.077156 -0.188994 23.257495 0.070532 3 H 5.959847 0.273870 0.185784 0.137095 0.987771 0.69751061E+01 0.66058847E+02 1.632681 1.539952 -0.912963 2.466102 0.999091 3.259013 8.912558 0.507260 1.274955 -0.710775 0.040951 0.006464 0.002177 0.041515 0.002940 -0.003980 0.000256 0.019691 -0.020804 -0.008144 -0.006311 0.014455 1.683199 2.266008 0.082972 0.078006 1.257475 -0.024644 1.526115 -0.000068 4 H 6.832573 1.241450 7.962631 0.137096 0.987771 0.69751040E+01 0.66058836E+02 1.632682 1.539953 -0.912959 2.466104 0.999091 3.259012 8.912562 0.507260 1.274957 -0.710774 -0.002219 -0.041399 -0.002177 0.041515 0.000864 0.000663 -0.003933 -0.020476 -0.020805 -0.008144 -0.006311 0.014455 1.683201 1.251165 -0.021922 -0.032533 2.272322 0.075059 1.526116 -0.000069 5 H 0.424755 6.804654 16.111046 0.137095 0.987761 0.69750139E+01 0.66057744E+02 1.632669 1.539942 -0.912939 2.466114 0.999091 3.258992 8.912480 0.507262 1.274955 -0.710775 -0.040951 -0.006464 -0.002177 0.041515 0.002940 -0.003980 0.000256 0.019690 -0.020803 -0.008144 -0.006311 0.014455 1.683187 2.265989 0.082971 0.078005 1.257467 -0.024643 1.526104 -0.000069 6 H -0.447971 5.837074 8.334199 0.137097 0.987770 0.69750967E+01 0.66058759E+02 1.632682 1.539953 -0.912962 2.466103 0.999091 3.259011 8.912563 0.507259 1.274958 -0.710774 0.002219 0.041398 0.002176 0.041515 0.000864 0.000663 -0.003933 -0.020476 -0.020805 -0.008144 -0.006311 0.014455 1.683200 1.251165 -0.021922 -0.032533 2.272320 0.075059 1.526116 -0.000069 7 C 4.223991 0.039215 15.157682 0.022849 39.077883 0.42713849E+03 0.99200426E+04 9.985995 6.892333 -0.117923 1.976048 0.998835 26.623846 74.158444 0.632363 0.417057 -1.072129 -0.015024 -0.002901 0.032236 0.035683 -0.005913 0.003324 0.013551 -0.116392 -0.106340 -0.043297 -0.034502 0.077799 12.556526 15.911348 1.147146 -2.224371 5.180661 -1.510659 16.577570 0.093193 8 C 2.853372 -0.119997 15.037085 -0.022908 37.874995 0.42492162E+03 0.98229998E+04 9.663350 6.788656 0.159340 2.061118 0.999432 26.672034 73.320023 0.651450 0.406715 -1.082474 0.008585 -0.007960 0.034695 0.036617 -0.000474 -0.004909 0.007891 -0.051580 -0.078600 -0.028603 -0.011251 0.039854 12.008360 14.957562 0.659493 1.883400 5.006327 -1.558775 16.061191 0.038763 9 C 5.039718 0.162283 0.110818 -0.094971 34.398263 0.41866144E+03 0.97599938E+04 9.275209 6.899419 0.042551 1.999577 0.999360 28.659451 82.309602 0.616206 0.426377 -1.056888 -0.017699 0.000816 0.000495 0.017725 -0.010998 -0.001317 0.025968 -0.059381 -0.139196 -0.052820 -0.008241 0.061061 10.971152 11.146862 0.666985 -0.117563 4.897899 -1.653681 16.868695 0.046673 10 C 5.155519 0.274359 13.990829 0.558503 23.957945 0.26641715E+03 0.56013148E+04 7.726948 5.821066 -0.259001 1.969030 0.998982 22.736320 64.009772 0.610807 0.476951 -1.017753 0.017753 -0.009219 -0.035912 0.041108 -0.031610 0.088833 -0.025742 0.067526 0.043906 -0.068912 -0.050938 0.119850 9.157384 9.413361 0.921177 -5.034337 7.583814 0.084258 10.474978 -0.007676 11 C 2.137254 0.043534 13.713782 0.574778 23.079002 0.24346419E+03 0.49790038E+04 7.384438 5.495709 0.091774 2.097254 0.999660 21.630411 59.056553 0.643806 0.465204 -1.029411 -0.045179 -0.014574 -0.033032 0.057833 -0.052074 -0.023786 0.048346 -0.107537 -0.109684 -0.059945 -0.052571 0.112516 8.685935 11.168821 1.462926 2.542276 4.753034 -1.149592 10.135950 -0.004506 12 C 6.672223 2.753538 9.287563 0.022853 39.078262 0.42714233E+03 0.99201567E+04 9.986058 6.892364 -0.117956 1.976033 0.998835 26.624005 74.159041 0.632361 0.417057 -1.072128 0.001343 0.015244 -0.032238 0.035686 0.006119 0.013143 0.004698 0.116345 -0.106361 -0.043293 -0.034508 0.077801 12.556616 5.059485 0.025507 -1.273977 16.032711 -2.367915 16.577653 0.093187 13 C 6.689676 4.133262 9.408160 -0.022911 37.875585 0.42492812E+03 0.98231831E+04 9.663400 6.788674 0.159332 2.061112 0.999432 26.672344 73.320884 0.651454 0.406711 -1.082478 0.008809 -0.007729 -0.034704 0.036629 0.004809 0.008368 -0.004075 0.050695 -0.078616 -0.028613 -0.011252 0.039866 12.008434 4.976646 -0.372135 -1.744160 14.987373 1.713195 16.061283 0.038763 14 C 6.848969 2.168175 8.037597 -0.094969 34.398161 0.41865966E+03 0.97599425E+04 9.275194 6.899406 0.042552 1.999578 0.999360 28.659397 82.309425 0.616207 0.426377 -1.056888 -0.002630 0.017521 -0.000494 0.017724 -0.004691 0.025964 0.001358 0.062629 -0.139204 -0.052822 -0.008242 0.061064 10.971133 4.827523 0.013821 -1.632832 11.217225 -0.286950 16.868652 0.046670 15 C 6.534097 1.802770 10.454416 0.558489 23.958534 0.26642499E+03 0.56015158E+04 7.727022 5.821114 -0.258959 1.969034 0.998983 22.736690 64.010826 0.610811 0.476945 -1.017757 0.010999 -0.016717 0.035907 0.041106 -0.037838 -0.034731 0.085705 -0.053153 0.043920 -0.068903 -0.050928 0.119831 9.157479 7.414804 0.714614 0.601399 9.582560 -4.999066 10.475072 -0.007675 16 C 6.453386 4.828772 10.731463 0.574798 23.080227 0.24347888E+03 0.49793802E+04 7.384671 5.495862 0.091827 2.097252 0.999660 21.631196 59.059177 0.643799 0.465202 -1.029412 0.009846 0.046430 0.033049 0.057835 -0.039992 0.050551 -0.018705 0.126623 -0.109759 -0.059979 -0.052586 0.112565 8.686227 4.521755 0.775884 -1.404923 11.400620 2.410758 10.136306 -0.004505 17 C 2.160611 7.039309 1.139148 0.022854 39.077985 0.42713909E+03 0.99200634E+04 9.986024 6.892345 -0.117950 1.976037 0.998835 26.623874 74.158628 0.632361 0.417058 -1.072128 0.015025 0.002902 -0.032237 0.035684 -0.005910 0.003322 0.013555 -0.116392 -0.106351 -0.043295 -0.034506 0.077801 12.556572 15.911442 1.147158 -2.224389 5.180675 -1.510663 16.577598 0.093190 18 C 3.531230 7.198521 1.259745 -0.022914 37.875475 0.42492708E+03 0.98231547E+04 9.663398 6.788677 0.159328 2.061111 0.999432 26.672274 73.320716 0.651452 0.406712 -1.082477 -0.008592 0.007965 -0.034701 0.036626 -0.000477 -0.004912 0.007902 -0.051591 -0.078615 -0.028612 -0.011253 0.039865 12.008429 14.957673 0.659498 1.883430 5.006347 -1.558779 16.061267 0.038764 19 C 1.344884 6.916241 16.186012 -0.094973 34.398123 0.41865955E+03 0.97599409E+04 9.275206 6.899419 0.042546 1.999577 0.999360 28.659333 82.309291 0.616204 0.426379 -1.056887 0.017700 -0.000820 -0.000497 0.017726 -0.010999 -0.001316 0.025971 -0.059386 -0.139200 -0.052823 -0.008243 0.061066 10.971147 11.146858 0.666985 -0.117559 4.897898 -1.653680 16.868685 0.046671 20 C 1.229083 6.804165 2.306001 0.558493 23.958224 0.26642082E+03 0.56014089E+04 7.726977 5.821082 -0.258989 1.969028 0.998983 22.736517 64.010328 0.610810 0.476947 -1.017756 -0.017756 0.009224 0.035908 0.041106 -0.031603 0.088823 -0.025737 0.067512 0.043912 -0.068904 -0.050929 0.119833 9.157424 9.413422 0.921185 -5.034369 7.583840 0.084255 10.475009 -0.007679 21 C 4.247348 7.034990 2.583048 0.574795 23.079893 0.24347484E+03 0.49792766E+04 7.384604 5.495818 0.091817 2.097254 0.999660 21.630993 59.058484 0.643802 0.465202 -1.029412 0.045174 0.014568 0.033045 0.057835 -0.052091 -0.023799 0.048357 -0.107574 -0.109742 -0.059971 -0.052582 0.112554 8.686144 11.169113 1.462953 2.542384 4.753123 -1.149612 10.136195 -0.004504 22 C -0.287621 4.324986 7.009267 0.022853 39.078292 0.42714253E+03 0.99201622E+04 9.986060 6.892363 -0.117955 1.976034 0.998835 26.624018 74.159073 0.632361 0.417056 -1.072129 -0.001343 -0.015244 0.032238 0.035686 0.006117 0.013143 0.004699 0.116344 -0.106359 -0.043293 -0.034506 0.077800 12.556621 5.059486 0.025505 -1.273975 16.032712 -2.367922 16.577666 0.093189 23 C -0.305074 2.945262 6.888670 -0.022914 37.875577 0.42492815E+03 0.98231837E+04 9.663401 6.788676 0.159339 2.061114 0.999432 26.672336 73.320857 0.651453 0.406711 -1.082478 -0.008807 0.007727 0.034702 0.036627 0.004810 0.008366 -0.004074 0.050691 -0.078611 -0.028611 -0.011251 0.039862 12.008436 4.976647 -0.372137 -1.744159 14.987389 1.713199 16.061274 0.038764 24 C -0.464367 4.910349 8.259233 -0.094974 34.398356 0.41866234E+03 0.97600212E+04 9.275229 6.899428 0.042549 1.999576 0.999360 28.659497 82.309801 0.616206 0.426377 -1.056888 0.002630 -0.017521 0.000494 0.017724 -0.004691 0.025964 0.001357 0.062627 -0.139202 -0.052821 -0.008241 0.061062 10.971178 4.827540 0.013822 -1.632840 11.217258 -0.286958 16.868737 0.046670 25 C -0.149495 5.275754 5.842414 0.558492 23.958541 0.26642488E+03 0.56015158E+04 7.727039 5.821124 -0.258959 1.969033 0.998983 22.736711 64.011004 0.610808 0.476947 -1.017756 -0.010998 0.016718 -0.035908 0.041107 -0.037841 -0.034734 0.085710 -0.053158 0.043921 -0.068907 -0.050932 0.119839 9.157503 7.414816 0.714613 0.601401 9.582586 -4.999085 10.475106 -0.007673 26 C -0.068784 2.249752 5.565367 0.574797 23.080014 0.24347630E+03 0.49793142E+04 7.384630 5.495835 0.091825 2.097255 0.999660 21.631064 59.058736 0.643801 0.465202 -1.029412 -0.009847 -0.046432 -0.033046 0.057835 -0.039990 0.050549 -0.018702 0.126614 -0.109747 -0.059974 -0.052583 0.112558 8.686176 4.521733 0.775882 -1.404914 11.400558 2.410738 10.136238 -0.004504 27 O 0.217496 6.917409 13.658373 -0.501478 33.481330 0.44330401E+03 0.10139072E+05 8.208568 6.440084 0.449985 2.218583 0.997678 26.076973 66.516893 0.763303 0.350843 -1.147358 0.032810 -0.004481 0.001553 0.033151 0.013637 0.000523 0.015590 0.023893 -0.134487 -0.049030 0.007893 0.041137 9.732519 15.634554 1.599406 4.330361 5.302268 0.310262 8.260737 0.080323 28 O 4.696469 6.611328 13.273768 -0.458026 29.232751 0.43952801E+03 0.10063265E+05 7.534709 6.470927 0.273325 2.158199 0.996476 26.218326 67.613012 0.748818 0.357255 -1.138540 -0.022749 -0.006616 0.009065 0.025366 -0.023197 0.010929 0.028548 -0.005828 0.011843 -0.042352 0.009033 0.033319 8.336711 8.302094 -1.407272 -3.407265 7.605313 2.697687 9.102726 0.124696 29 O 5.664659 1.375482 13.849046 -0.372235 23.976162 0.36307602E+03 0.79175957E+04 6.535974 5.868918 0.704038 2.312487 0.997748 24.920744 62.527482 0.789515 0.355754 -1.140813 -0.022004 0.008897 -0.005875 0.024450 0.008068 0.015012 -0.016585 -0.028182 -0.033179 -0.031121 0.004184 0.026937 6.903433 6.343186 1.971550 -1.395599 8.584658 -1.191495 5.782454 0.269979 30 O 2.726683 0.612206 12.806049 -0.320018 22.586935 0.33009262E+03 0.70070193E+04 6.238156 5.576139 0.965872 2.424107 0.998953 23.699384 58.071441 0.816857 0.353234 -1.146421 -0.014326 -0.012581 0.003933 0.019468 0.011814 0.000818 0.000556 0.029693 -0.040262 -0.013497 -0.012210 0.025707 6.544434 7.045938 1.045764 -1.187221 5.011213 -1.815996 7.576152 0.314701 31 O -0.581436 6.031643 10.786872 -0.501477 33.481695 0.44330942E+03 0.10139214E+05 8.208547 6.440063 0.449959 2.218570 0.997678 26.077375 66.517715 0.763316 0.350836 -1.147365 0.007825 -0.032182 -0.001534 0.033155 0.010881 0.015488 0.002153 -0.028930 -0.134552 -0.049065 0.007940 0.041125 9.732497 5.084339 0.508937 -0.136592 15.852439 4.339316 8.260712 0.080313 32 O 0.183513 1.607874 11.171477 -0.458012 29.232242 0.43951843E+03 0.10062994E+05 7.534645 6.470877 0.273317 2.158203 0.996476 26.217998 67.612062 0.748817 0.357257 -1.138537 0.004247 0.023309 -0.009065 0.025368 -0.022101 0.027270 0.013795 0.015211 0.011833 -0.042336 0.009016 0.033320 8.336634 7.900457 -1.448764 3.033672 8.006819 -3.111812 9.102627 0.124706 33 O 5.491155 1.183120 10.596199 -0.372228 23.976267 0.36307782E+03 0.79176533E+04 6.536040 5.868972 0.703913 2.312442 0.997748 24.920627 62.527489 0.789503 0.355759 -1.140808 -0.011115 0.020975 0.005866 0.024452 0.010768 -0.018017 0.013207 0.024302 -0.033137 -0.031082 0.004159 0.026923 6.903507 8.157799 2.159130 -1.041715 6.770209 -1.510731 5.782512 0.269992 34 O 5.948328 4.184001 11.639196 -0.320049 22.588156 0.33011492E+03 0.70075607E+04 6.238020 5.576022 0.966187 2.424182 0.998954 23.701696 58.076027 0.816938 0.353195 -1.146460 0.011025 0.015527 -0.003908 0.019440 0.008492 0.000456 0.000670 -0.033612 -0.040314 -0.013512 -0.012051 0.025563 6.544284 4.818730 0.815549 -1.684270 7.238138 -1.367607 7.575983 0.314739 35 O 6.167106 0.161115 2.638457 -0.501477 33.481794 0.44331062E+03 0.10139254E+05 8.208591 6.440093 0.449972 2.218575 0.997678 26.077319 66.517733 0.763310 0.350839 -1.147362 -0.032815 0.004475 -0.001540 0.033154 0.013615 0.000542 0.015617 0.023874 -0.134533 -0.049055 0.007928 0.041126 9.732555 15.634626 1.599406 4.330397 5.302278 0.310266 8.260761 0.080317 36 O 1.688133 0.467196 3.023062 -0.458022 29.232769 0.43952809E+03 0.10063272E+05 7.534735 6.470946 0.273306 2.158192 0.996476 26.218261 67.612975 0.748813 0.357257 -1.138537 0.022753 0.006621 -0.009069 0.025372 -0.023185 0.010923 0.028543 -0.005847 0.011823 -0.042335 0.009019 0.033316 8.336741 8.302134 -1.407279 -3.407282 7.605342 2.697697 9.102747 0.124704 37 O 0.719943 5.703042 2.447784 -0.372230 23.976265 0.36307789E+03 0.79176580E+04 6.536060 5.868990 0.703945 2.312456 0.997748 24.920514 62.527285 0.789498 0.355761 -1.140806 0.022007 -0.008897 0.005867 0.024451 0.008052 0.014983 -0.016560 -0.028186 -0.033127 -0.031072 0.004156 0.026916 6.903527 6.343278 1.971583 -1.395629 8.584775 -1.191514 5.782529 0.269981 38 O 3.657919 6.466318 3.490781 -0.320043 22.587908 0.33011044E+03 0.70074534E+04 6.238059 5.576056 0.966088 2.424155 0.998953 23.701174 58.075015 0.816919 0.353205 -1.146451 0.014314 0.012567 -0.003914 0.019446 0.011764 0.000665 0.000531 0.029489 -0.040304 -0.013509 -0.012087 0.025597 6.544327 7.045817 1.045745 -1.187206 5.011140 -1.815962 7.576023 0.314726 39 O 6.966038 1.046881 5.509958 -0.501479 33.481914 0.44331269E+03 0.10139312E+05 8.208603 6.440102 0.449936 2.218562 0.997678 26.077393 66.517933 0.763310 0.350838 -1.147363 -0.007825 0.032182 0.001537 0.033155 0.010883 0.015483 0.002148 -0.028937 -0.134541 -0.049060 0.007933 0.041126 9.732570 5.084370 0.508938 -0.136594 15.852565 4.339359 8.260776 0.080314 40 O 6.201089 5.470650 5.125353 -0.458015 29.232609 0.43952518E+03 0.10063186E+05 7.534696 6.470916 0.273280 2.158188 0.996476 26.218221 67.612753 0.748816 0.357256 -1.138538 -0.004241 -0.023308 0.009063 0.025365 -0.022106 0.027269 0.013802 0.015197 0.011862 -0.042343 0.009027 0.033316 8.336695 7.900503 -1.448777 3.033693 8.006882 -3.111847 9.102699 0.124707 41 O 0.893447 5.895404 5.700631 -0.372229 23.976348 0.36307932E+03 0.79176883E+04 6.536015 5.868950 0.703947 2.312453 0.997748 24.920838 62.527871 0.789512 0.355755 -1.140812 0.011113 -0.020972 -0.005871 0.024450 0.010778 -0.018036 0.013223 0.024296 -0.033166 -0.031113 0.004176 0.026937 6.903479 8.157768 2.159119 -1.041709 6.770180 -1.510722 5.782488 0.269995 42 O 0.436274 2.894523 4.657634 -0.320045 22.587902 0.33011030E+03 0.70074449E+04 6.238025 5.576027 0.966156 2.424177 0.998954 23.701317 58.075211 0.816928 0.353201 -1.146455 -0.011027 -0.015530 0.003911 0.019444 0.008496 0.000457 0.000699 -0.033653 -0.040306 -0.013509 -0.012074 0.025583 6.544289 4.818734 0.815551 -1.684271 7.238151 -1.367608 7.575983 0.314730 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.965489 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= 42426 The rms potential error without charges in kcal/mol is= 5.12253 The rms potential error with partial charges in kcal/mol is= 0.53504 The RRMSE value at monopole order= 0.10445 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52441 The RRMSE value at monopole order with cloud penetration is= 0.10237 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32004 The RRMSE value at dipole order= 0.06248 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30562 The RRMSE value at dipole order with cloud penetration= 0.05966 ****************************************************** 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.