324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.809000 0.000000 0.000000 }, { -7.404454 17.823999 0.000000 }, { 0.000000 -7.027512 31.056836 }] Zn 1.331341 0.536283 17.480030 0.473782 Zn 5.493874 6.851116 22.730188 0.447159 Zn -1.894330 11.683734 13.023374 0.459930 Zn -1.331318 4.050039 1.951612 0.474360 Zn 9.315188 10.364872 7.201770 0.446868 Zn 1.894405 8.169978 28.551792 0.459633 Zn 8.735864 6.746448 29.105224 0.474401 Zn -1.910642 0.431615 23.855066 0.446868 Zn 5.510141 2.626509 2.505044 0.459633 Zn 6.073205 10.260204 13.576806 0.473760 Zn 1.910672 3.945371 8.326648 0.447159 Zn 9.298876 -0.887247 18.033462 0.459930 H 2.163640 13.919293 15.019086 0.136814 H 3.303922 8.967183 18.739695 0.136625 H 3.700800 7.366223 20.363967 0.085119 H -0.459044 10.122333 15.099834 0.092283 H 1.476493 10.175072 16.394904 0.136147 H 6.532290 10.970722 20.078244 0.134826 H 0.201446 13.762728 13.804764 0.087235 H 2.520523 6.234790 26.230604 0.090694 H 1.432058 5.298354 24.398250 0.119258 H -0.848520 7.693720 27.597104 0.087489 H 8.056130 7.669778 24.000723 0.087411 H 1.180299 3.505208 21.562761 0.122195 H 2.125109 2.083421 20.000602 0.092210 H -1.326871 1.682357 18.149615 0.090308 H -4.494499 7.175727 24.010040 0.131464 H 7.391197 4.959277 21.233559 0.093583 H -2.385711 3.025718 19.711774 0.130215 H -2.021396 6.802374 25.817548 0.118735 H 9.624393 4.432786 21.134177 0.134394 H 12.965281 -2.814659 15.432142 0.135252 H 13.899730 -3.492166 19.276978 0.129445 H 0.331729 -1.557885 19.283189 0.083772 H -0.546445 -0.888658 15.522207 0.089725 H 6.826986 9.306900 21.665249 0.090674 H -2.163550 10.405537 30.547504 0.136072 H -3.303854 12.480939 3.211277 0.135794 H -3.700738 10.879979 4.835549 0.086109 H 0.459114 6.608577 30.628252 0.092490 H -1.476421 13.688828 0.866486 0.135160 H 8.276790 14.484478 4.549826 0.133622 H -0.201359 10.248972 29.333182 0.088564 H -2.520460 9.748546 10.702186 0.091587 H -1.432002 8.812110 8.869832 0.119056 H 0.848592 11.207476 12.068686 0.086372 H 6.752938 11.183534 8.472305 0.087322 H -1.180256 7.018964 6.034343 0.120008 H -2.125074 5.597177 4.472184 0.091613 H 1.326901 5.196113 2.621197 0.090122 H 4.494564 10.689483 8.481622 0.132716 H 7.417853 8.473033 5.705141 0.093393 H 2.385749 6.539474 4.183356 0.129262 H 2.021461 10.316130 10.289130 0.119022 H 5.184655 7.946542 5.605759 0.132730 H 1.843722 -6.328415 30.960560 0.134756 H 0.909275 0.021590 3.748560 0.128839 H -0.331714 1.955871 3.754771 0.083698 H 0.546459 2.625098 -0.006211 0.091417 H 7.982088 12.820656 6.136831 0.090484 H 9.568096 0.390950 0.509332 0.136073 H 10.708400 -1.684452 27.845559 0.135794 H 11.105284 -0.083492 26.221287 0.086110 H 6.945432 4.187910 0.428584 0.092490 H 8.880967 -2.892341 30.190350 0.135159 H -0.872244 -3.687991 26.507010 0.133622 H 7.605905 0.547515 1.723654 0.088564 H 9.925006 1.047941 20.354650 0.091586 H 8.836548 1.984377 22.187004 0.119056 H 6.555954 -0.410989 18.988150 0.086379 H 0.651608 -0.387047 22.584531 0.087323 H 8.584802 3.777523 25.022493 0.120008 H 9.529620 5.199310 26.584652 0.091612 H 6.077645 5.600374 28.435639 0.090122 H 2.909982 0.107004 22.575214 0.132712 H -0.013307 2.323454 25.351695 0.093392 H 5.018797 4.257013 26.873480 0.129262 H 5.383085 0.480357 20.767706 0.119017 H 2.219891 2.849945 25.451077 0.132730 H 5.560824 17.124902 0.096276 0.134756 H 6.495271 10.774897 27.308276 0.128839 H 7.736260 8.840616 27.302065 0.083696 H 6.858087 15.198901 0.006211 0.091418 H -0.577542 -2.024169 24.920005 0.090485 H 5.240906 -3.122806 16.037750 0.136814 H 4.100624 1.829304 12.317141 0.136625 H 3.703746 3.430264 10.692869 0.085120 H 7.863590 0.674154 15.957002 0.092284 H 5.928053 0.621415 14.661932 0.136147 H 0.872256 -0.174235 10.978592 0.134826 H 7.203100 -2.966241 17.252072 0.087235 H 4.884023 4.561697 4.826232 0.090694 H 5.972488 5.498133 6.658586 0.119257 H 8.253066 3.102767 3.459732 0.087492 H -0.651584 3.126709 7.056113 0.087411 H 6.224247 7.291279 9.494075 0.122195 H 5.279437 8.713066 11.056234 0.092207 H 8.731417 9.114130 12.907221 0.090308 H 11.899045 3.620760 7.046796 0.131460 H 0.013349 5.837210 9.823277 0.093582 H 9.790257 7.770769 11.345062 0.130215 H 9.425942 3.994113 5.239288 0.118735 H -2.219847 6.363701 9.922659 0.134394 H -5.560735 13.611146 15.624694 0.135252 H -6.495184 14.288653 11.779858 0.129444 H 7.072817 12.354372 11.773647 0.083776 H 7.950991 11.685145 15.534629 0.089726 H 0.577560 1.489587 9.391587 0.090674 C 13.328101 -3.379216 17.330025 0.066952 C 3.289120 12.092767 16.647706 0.375880 C 2.043682 12.043323 15.834328 0.064668 C 4.549365 11.260665 18.294340 0.377867 C 5.101745 13.217147 17.332820 0.373166 C 4.832214 10.176115 19.271698 0.076750 C 1.642361 13.123882 15.052627 -0.141994 C 4.026602 9.074621 19.345614 -0.137604 C 4.276872 8.120657 20.314587 0.099775 C 0.085929 10.900122 15.084305 0.090187 C 1.242513 10.922697 15.857310 -0.141585 C 5.919196 10.246182 20.134147 -0.143832 C 0.476892 13.019761 14.328071 0.081888 C 1.583114 6.359673 26.135570 0.095211 C 0.940401 5.796547 25.041748 -0.146189 C -0.374633 7.208143 26.930935 0.092527 C 8.381926 6.992264 23.418718 0.084296 C 0.641250 3.129009 20.877958 -0.149682 C -1.174326 5.475916 23.736429 0.379352 C -1.355000 4.280737 21.836061 0.379754 C 1.201027 2.288042 19.936004 0.080226 C -0.715254 3.418548 20.814602 0.057665 C -0.814479 2.045673 18.862990 0.103023 C 10.216757 5.724235 22.585463 0.070833 C 9.726582 6.704977 23.429588 -0.141246 C -3.152809 5.381343 22.619936 0.371883 C 7.996887 5.418870 21.803452 0.093298 C -0.419065 5.971897 24.900129 0.061923 C -1.454225 2.855485 19.783515 -0.143747 C -1.081025 6.679075 25.874071 -0.140006 C 9.322291 5.091794 21.747549 -0.142956 C 13.421400 -2.585168 16.231234 -0.147274 C 13.970814 -2.974167 18.484408 -0.140169 C -0.100695 -1.824394 18.479128 0.089424 C -0.614568 -1.434809 16.295832 0.094472 C 6.090978 9.245061 21.072063 0.081804 C 1.480901 0.134540 1.801607 0.065745 C -3.289038 15.606523 1.119288 0.373121 C -2.043602 15.557079 0.305910 0.065936 C -4.549285 14.774421 2.765922 0.378739 C -5.101656 16.730903 1.804402 0.375663 C -4.832139 13.689871 3.743280 0.073838 C -1.642275 9.610126 30.581045 -0.140602 C -4.026532 12.588377 3.817196 -0.133846 C -4.276806 11.634413 4.786169 0.095223 C -0.085855 7.386366 30.612723 0.087126 C -1.242438 14.436453 0.328892 -0.138917 C -5.919119 13.759938 4.605729 -0.139645 C -0.476808 9.506005 29.856489 0.079065 C -1.583050 9.873429 10.607152 0.093276 C -0.940342 9.310303 9.513330 -0.145256 C 0.374702 10.721899 11.402517 0.094896 C 6.427138 10.506020 7.890300 0.085296 C -0.641209 6.642765 5.349540 -0.147315 C 1.174382 8.989672 8.208011 0.379025 C 1.355047 7.794493 6.307643 0.378754 C -1.200992 5.801798 4.407586 0.080813 C 0.715296 6.932304 5.286184 0.057252 C 0.814511 5.559429 3.334572 0.102543 C 4.592299 9.237991 7.057045 0.072093 C 5.082480 10.218733 7.901170 -0.143959 C 3.152863 8.895099 7.091518 0.372186 C 6.812167 8.932626 6.275034 0.093201 C 0.419125 9.485653 9.371711 0.059125 C 1.454263 6.369241 4.255097 -0.141956 C 1.081089 10.192831 10.345653 -0.140886 C 5.486760 8.605550 6.219131 -0.141165 C 1.387606 0.928588 0.702816 -0.144766 C 0.838193 0.539589 2.955990 -0.139258 C 0.100707 1.689362 2.950710 0.089777 C 0.614579 2.078947 0.767414 0.090931 C 8.718094 12.758817 5.543645 0.080691 C 5.923645 10.661947 29.255229 0.065744 C 10.693584 -4.810036 29.937548 0.373118 C 9.448148 -4.760592 30.750926 0.065932 C 11.953831 -3.977934 28.290914 0.378738 C 12.506202 -5.934416 29.252434 0.375663 C 12.236685 -2.893384 27.313556 0.073837 C 9.046821 1.186361 0.475791 -0.140609 C 11.431078 -1.791890 27.239640 -0.133847 C 11.681352 -0.837926 26.270667 0.095224 C 7.490401 3.410121 0.444113 0.087126 C 8.646984 -3.639966 30.727944 -0.138915 C 13.323665 -2.963451 26.451107 -0.139646 C 7.881354 1.290482 1.200347 0.079067 C 8.987596 0.923058 20.449684 0.093275 C 8.344888 1.486184 21.543506 -0.145257 C 7.029844 0.074588 19.654319 0.094900 C 0.977408 0.290467 23.166536 0.085296 C 8.045755 4.153722 25.707296 -0.147315 C 6.230164 1.806815 22.848825 0.379025 C 6.049499 3.001994 24.749193 0.378753 C 8.605538 4.994689 26.649250 0.080811 C 6.689250 3.864183 25.770652 0.057253 C 6.590035 5.237058 27.722264 0.102543 C 2.812247 1.558496 23.999791 0.072094 C 2.322066 0.577754 23.155666 -0.143958 C 4.251683 1.901388 23.965318 0.372186 C 0.592379 1.863861 24.781802 0.093200 C 6.985421 1.310834 21.685125 0.059125 C 5.950283 4.427246 26.801739 -0.141955 C 6.323457 0.603656 20.711183 -0.140886 C 1.917786 2.190937 24.837705 -0.141166 C 6.016940 9.867899 30.354020 -0.144765 C 6.566353 10.256898 28.100846 -0.139260 C 7.303839 9.107125 28.106126 0.089777 C 6.789967 8.717540 30.289422 0.090933 C -1.313548 -1.962330 25.513191 0.080692 C -5.923555 14.175703 13.726811 0.066950 C 4.115426 -1.296280 14.409130 0.375877 C 5.360864 -1.246836 15.222508 0.064669 C 2.855181 -0.464178 12.762496 0.377867 C 2.302801 -2.420660 13.724016 0.373166 C 2.572332 0.620372 11.785138 0.076750 C 5.762185 -2.327395 16.004209 -0.141994 C 3.377944 1.721866 11.711222 -0.137604 C 3.127674 2.675830 10.742249 0.099775 C 7.318617 -0.103635 15.972531 0.090186 C 6.162033 -0.126210 15.199526 -0.141588 C 1.485350 0.550305 10.922689 -0.143833 C 6.927654 -2.223274 16.728765 0.081890 C 5.821432 4.436814 4.921266 0.095210 C 6.464145 4.999940 6.015088 -0.146190 C 7.779179 3.588344 4.125901 0.092528 C -0.977380 3.804223 7.638118 0.084297 C 6.763296 7.667478 10.178878 -0.149682 C 8.578872 5.320571 7.320407 0.379352 C 8.759546 6.515750 9.220775 0.379753 C 6.203519 8.508445 11.120832 0.080224 C 8.119800 7.377939 10.242234 0.057665 C 8.219025 8.750814 12.193846 0.103024 C -2.812211 5.072252 8.471373 0.070833 C -2.322036 4.091510 7.627248 -0.141245 C 10.557355 5.415144 8.436900 0.371883 C -0.592341 5.377617 9.253384 0.093297 C 7.823611 4.824590 6.156707 0.061921 C 8.858771 7.941002 11.273321 -0.143746 C 8.485571 4.117412 5.182765 -0.140001 C -1.917745 5.704693 9.309287 -0.142957 C -6.016854 13.381655 14.825602 -0.147274 C -6.566268 13.770654 12.572428 -0.140170 C 7.505241 12.620881 12.577708 0.089424 C 8.019114 12.231296 14.761004 0.094474 C 1.313568 1.551426 9.984773 0.081804 I 4.019040 4.870820 22.086069 -0.442162 I 3.427701 -0.453168 18.541242 -0.467030 I 1.257001 1.740699 15.249838 -0.461411 I -3.564492 10.155793 14.173719 -0.457132 I 5.131206 8.060696 24.933981 -0.446099 I -2.304534 13.950327 11.945391 -0.434709 I -4.018989 8.384576 6.557651 -0.441920 I 11.381319 3.060588 3.012824 -0.467130 I -1.256975 -1.773057 30.778256 -0.461522 I 3.564561 6.642037 29.702137 -0.456735 I -5.131135 11.574452 9.405563 -0.445905 I 2.304620 10.436571 27.473809 -0.434648 I 11.423535 2.411911 24.499185 -0.441921 I -3.976773 7.735829 28.044323 -0.467134 I 8.661521 12.569544 0.278580 -0.461552 I 3.839985 4.154450 1.354699 -0.456737 I 12.535681 -0.777965 21.651273 -0.445904 I 5.099926 0.359916 3.583027 -0.434649 I 3.385506 5.925667 8.970767 -0.442163 I 3.976845 11.249585 12.515905 -0.466997 I 6.147545 9.055788 15.806998 -0.461423 I 10.969038 0.640694 16.883117 -0.457133 I 2.273340 2.735791 6.122855 -0.446098 I 9.709080 -3.153840 19.111445 -0.434708 N -0.284294 11.928064 14.324034 -0.174146 N 4.106579 13.135837 16.455465 -0.380964 N 3.454979 11.138097 17.553634 -0.385298 N 5.387557 12.295370 18.268252 -0.392130 N 0.038511 -1.065210 17.402077 -0.170337 N 5.282404 8.204637 21.180141 -0.169056 N 7.514116 6.356969 22.623352 -0.169883 N -2.641901 4.605707 21.663385 -0.389570 N -0.573083 4.668863 22.852552 -0.382939 N 0.482789 1.746796 18.926657 -0.167443 N 0.937444 7.070469 27.060442 -0.167747 N -2.461227 5.853324 23.661272 -0.385784 N 0.284372 8.414308 29.852452 -0.171532 N -4.106492 16.649593 0.927047 -0.381497 N -3.454901 14.651853 2.025216 -0.383424 N -5.387472 15.809126 2.739834 -0.394380 N -0.038496 2.448546 1.873659 -0.171247 N -5.282337 11.718393 5.651723 -0.167576 N 7.294943 9.870725 7.094934 -0.170130 N 2.641950 8.119463 6.134967 -0.389211 N 0.573134 8.182619 7.324134 -0.383457 N -0.482758 5.260552 3.398239 -0.167143 N -0.937376 10.584225 11.532024 -0.165706 N 2.461285 9.367080 8.132854 -0.384075 N 7.120174 2.382179 1.204384 -0.171532 N 11.511038 -5.853106 30.129789 -0.381499 N 10.859447 -3.855366 29.031620 -0.383426 N 12.792018 -5.012639 28.317002 -0.394380 N 7.443042 8.347941 29.183177 -0.171255 N 12.686883 -0.921906 25.405113 -0.167575 N 0.109603 0.925762 23.961902 -0.170130 N 4.762596 2.677024 24.921869 -0.389212 N 6.831412 2.613868 23.732702 -0.383458 N 7.887304 5.535935 27.658597 -0.167152 N 8.341922 0.212262 19.524812 -0.165708 N 4.943261 1.429407 22.923982 -0.384071 N 7.688840 -1.131577 16.732802 -0.174146 N 3.297967 -2.339350 14.601371 -0.380962 N 3.949567 -0.341610 13.503202 -0.385299 N 2.016989 -1.498883 12.788584 -0.392130 N 7.366035 11.861697 13.654759 -0.170339 N 2.122142 2.591850 9.876695 -0.169055 N -0.109570 4.439518 8.433484 -0.169883 N 10.046447 6.190780 9.393451 -0.389571 N 7.977629 6.127624 8.204284 -0.382940 N 6.921757 9.049691 12.130179 -0.167445 N 6.467102 3.726018 3.996394 -0.167748 N 9.865773 4.943163 7.395564 -0.385782 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 1.331341 0.536283 17.480030 0.473782 133.303005 0.32061842E+04 0.11736019E+06 21.351049 18.504396 0.322811 1.860042 0.998455 59.221109 176.478022 0.417812 0.400491 -1.137404 0.009106 0.006457 -0.003377 0.011662 -0.008573 0.011586 0.004641 0.031499 -0.031634 -0.020132 -0.005958 0.026089 25.054251 23.043944 1.052465 -4.293266 26.171729 6.407315 25.947082 0.000002 2 Zn 5.493874 6.851116 22.730188 0.447159 138.688887 0.33465611E+04 0.12377479E+06 21.890055 18.886610 0.329974 1.854063 0.998519 60.177585 180.054806 0.414316 0.399706 -1.138359 -0.010238 -0.006917 0.000211 0.012357 0.008449 0.009774 0.008224 0.001686 -0.076793 -0.028854 0.004313 0.024540 26.171413 26.207952 -3.273661 1.207978 26.411361 -7.004728 25.894927 0.000001 3 Zn -1.894330 11.683734 13.023374 0.459930 133.370650 0.33128640E+04 0.12219897E+06 21.323247 18.784382 0.314997 1.851843 0.998548 59.819521 178.647569 0.415739 0.399412 -1.138754 -0.019466 0.000896 -0.005866 0.020350 0.004312 0.020306 0.003979 0.032888 0.023964 -0.021104 -0.010208 0.031312 24.601561 27.807223 -2.172547 1.148931 20.949066 5.739093 25.048395 0.000002 4 Zn -1.331318 4.050039 1.951612 0.474360 133.292739 0.32056595E+04 0.11734081E+06 21.354223 18.506374 0.316622 1.858526 0.998454 59.210726 176.469684 0.417655 0.400642 -1.137252 -0.008536 0.005070 -0.003289 0.010458 0.007537 -0.013042 0.004617 0.030261 -0.034742 -0.020605 -0.005800 0.026405 25.058842 23.046431 -1.055589 4.291442 26.177832 6.409732 25.952264 0.000002 5 Zn 9.315188 10.364872 7.201770 0.446868 138.818554 0.33498545E+04 0.12393035E+06 21.906772 18.897796 0.330519 1.854095 0.998560 60.200530 180.163538 0.414120 0.399786 -1.138272 0.010645 -0.006560 0.000120 0.012505 -0.009131 -0.009488 0.007994 0.000770 -0.074478 -0.027944 0.003291 0.024652 26.194777 26.228197 3.277940 -1.210205 26.435932 -7.011522 25.920201 0.000001 6 Zn 1.894405 8.169978 28.551792 0.459633 133.445349 0.33147878E+04 0.12229012E+06 21.333682 18.791546 0.318486 1.852692 0.998592 59.832251 178.712009 0.415595 0.399485 -1.138679 0.018870 0.001002 -0.006645 0.020031 -0.003535 -0.019544 0.004390 0.032961 0.025194 -0.021348 -0.009237 0.030585 24.615370 27.826544 2.176804 -1.146312 20.960132 5.739484 25.059433 0.000002 7 Zn 8.735864 6.746448 29.105224 0.474401 133.285841 0.32054035E+04 0.11732910E+06 21.353445 18.505573 0.316449 1.858501 0.998455 59.208819 176.462228 0.417666 0.400639 -1.137254 0.008536 -0.005071 0.003281 0.010457 0.007547 -0.013075 0.004598 0.030270 -0.034781 -0.020616 -0.005822 0.026438 25.058058 23.046823 -1.055119 4.291706 26.176892 6.409563 25.950459 0.000002 8 Zn -1.910642 0.431615 23.855066 0.446868 138.818540 0.33498541E+04 0.12393033E+06 21.906770 18.897795 0.330519 1.854095 0.998560 60.200526 180.163517 0.414121 0.399786 -1.138272 -0.010645 0.006560 -0.000120 0.012505 -0.009131 -0.009489 0.007994 0.000770 -0.074478 -0.027944 0.003291 0.024653 26.194781 26.228256 3.277945 -1.210242 26.435893 -7.011525 25.920193 0.000001 9 Zn 5.510141 2.626509 2.505044 0.459633 133.445376 0.33147869E+04 0.12229009E+06 21.333694 18.791547 0.318485 1.852692 0.998592 59.832251 178.712045 0.415594 0.399485 -1.138679 -0.018870 -0.001002 0.006645 0.020031 -0.003536 -0.019544 0.004390 0.032961 0.025195 -0.021348 -0.009237 0.030585 24.615397 27.826537 2.176792 -1.146300 20.960149 5.739522 25.059504 0.000002 10 Zn 6.073205 10.260204 13.576806 0.473760 133.305127 0.32062055E+04 0.11736125E+06 21.351172 18.504349 0.322838 1.860044 0.998456 59.221799 176.480725 0.417816 0.400486 -1.137407 -0.009073 -0.006479 0.003399 0.011656 -0.008536 0.011555 0.004660 0.031486 -0.031578 -0.020112 -0.005934 0.026046 25.054544 23.045331 1.051955 -4.293729 26.171809 6.407460 25.946493 0.000002 11 Zn 1.910672 3.945371 8.326648 0.447159 138.688845 0.33465608E+04 0.12377478E+06 21.890051 18.886609 0.329973 1.854063 0.998519 60.177581 180.054789 0.414316 0.399706 -1.138359 0.010238 0.006918 -0.000211 0.012358 0.008449 0.009774 0.008224 0.001686 -0.076793 -0.028854 0.004313 0.024541 26.171408 26.208022 -3.273664 1.208014 26.411307 -7.004719 25.894894 0.000001 12 Zn 9.298876 -0.887247 18.033462 0.459930 133.370732 0.33128622E+04 0.12219889E+06 21.323260 18.784376 0.314998 1.851844 0.998548 59.819513 178.647525 0.415739 0.399412 -1.138754 0.019467 -0.000896 0.005866 0.020351 0.004312 0.020307 0.003979 0.032887 0.023966 -0.021103 -0.010209 0.031313 24.601594 27.807186 -2.172544 1.148906 20.949099 5.739156 25.048496 0.000002 13 H 2.163640 13.919293 15.019086 0.136814 1.309209 0.10212169E+02 0.10675492E+03 2.010402 1.900562 -1.134377 2.356101 0.996454 3.580200 10.403066 0.441732 1.326408 -0.701356 0.020295 0.036293 -0.005354 0.041925 0.006353 0.001627 -0.011720 -0.027997 -0.019105 -0.015312 -0.007540 0.022852 2.051046 2.162247 0.401227 0.162627 2.327614 0.085581 1.663276 0.000001 14 H 3.303922 8.967183 18.739695 0.136625 1.178550 0.86384256E+01 0.85271627E+02 1.756068 1.654844 -1.092833 2.368664 0.997765 3.284474 8.816365 0.521946 1.188806 -0.732081 -0.029184 -0.010046 -0.024701 0.039532 0.015030 0.008662 0.005353 0.012162 -0.018810 -0.013122 -0.009776 0.022898 1.785294 1.869038 0.038724 0.458485 1.586102 -0.149503 1.900744 -0.000002 15 H 3.700800 7.366223 20.363967 0.085119 1.584856 0.11803082E+02 0.12690696E+03 2.190260 1.964015 -1.286052 2.245680 0.994517 3.910889 11.225598 0.464826 1.225534 -0.721150 -0.033584 -0.031932 -0.005748 0.046696 0.008891 0.016703 -0.000411 0.019842 0.002089 -0.017544 -0.006267 0.023811 2.335622 2.204728 0.786661 -0.107530 2.988250 -0.408002 1.813888 -0.000002 16 H -0.459044 10.122333 15.099834 0.092283 1.659612 0.12768290E+02 0.14030730E+03 2.302384 2.081038 -1.227869 2.283152 0.995401 3.854251 11.262073 0.438228 1.271917 -0.712967 -0.019934 -0.042783 0.006421 0.047634 -0.001755 0.008434 -0.012791 -0.028214 -0.008350 -0.018403 -0.004533 0.022936 2.405470 2.567097 0.839789 0.170097 2.770202 0.058574 1.879110 -0.000002 17 H 1.476493 10.175072 16.394904 0.136147 1.167500 0.85402690E+01 0.84249334E+02 1.763881 1.661182 -1.043533 2.392282 0.998370 3.271967 8.844019 0.512410 1.211697 -0.726981 0.006682 -0.034062 0.020681 0.040405 0.005230 -0.002834 -0.011512 -0.024000 -0.028925 -0.014063 -0.008242 0.022306 1.796664 1.641786 -0.148611 0.281361 1.951556 -0.403541 1.796650 -0.000001 18 H 6.532290 10.970722 20.078244 0.134826 1.201788 0.88268540E+01 0.87337280E+02 1.758843 1.657505 -1.099653 2.362041 0.997896 3.271236 8.704399 0.530368 1.167172 -0.737687 0.028550 0.028287 -0.000572 0.040194 0.013597 0.008251 0.004347 0.015018 -0.022530 -0.011903 -0.010305 0.022208 1.793934 1.711778 0.378370 0.004174 2.112159 -0.242495 1.557865 0.000000 19 H 0.201446 13.762728 13.804764 0.087235 1.604390 0.12625654E+02 0.13902383E+03 2.273378 2.083895 -1.406999 2.192498 0.993674 4.040087 12.005966 0.431262 1.289820 -0.707040 -0.003422 0.040443 -0.021436 0.045901 0.014071 0.001056 -0.005254 -0.019115 -0.044807 -0.016913 -0.008001 0.024913 2.360242 2.140343 -0.538189 0.420427 2.700828 -0.472844 2.239556 0.000001 20 H 2.520523 6.234790 26.230604 0.090694 1.266865 0.91302753E+01 0.93832805E+02 2.015695 1.822733 -1.386348 2.209409 0.992357 4.040557 12.065420 0.436759 1.364562 -0.688811 0.047979 -0.006946 0.000186 0.048480 -0.009649 -0.000172 0.012741 0.012489 -0.019129 -0.019035 0.002223 0.016812 2.141716 3.148982 -0.157006 0.153778 1.614113 0.098992 1.662052 -0.000000 21 H 1.432058 5.298354 24.398250 0.119258 1.187611 0.88236015E+01 0.90438740E+02 1.962276 1.816700 -1.591038 2.117719 0.991350 4.147976 12.608893 0.426035 1.402658 -0.680085 0.019323 -0.016203 -0.022259 0.033636 -0.008602 0.000216 0.003818 0.011018 -0.008828 -0.010375 -0.001501 0.011875 2.046600 2.045617 -0.308760 -0.322852 1.969932 0.500627 2.124250 -0.000000 22 H -0.848520 7.693720 27.597104 0.087489 1.321832 0.93456475E+01 0.96771853E+02 2.089844 1.852677 -1.428558 2.186744 0.991986 4.117268 12.409481 0.429482 1.377277 -0.686050 -0.027056 0.023168 0.027687 0.045115 -0.008534 -0.001317 0.009003 0.012221 -0.002538 -0.014457 0.001168 0.013290 2.282784 1.998988 -0.320837 -0.481658 2.013958 0.848628 2.835407 0.000000 23 H 8.056130 7.669778 24.000723 0.087411 1.633880 0.12519447E+02 0.13735160E+03 2.282195 2.059231 -1.390465 2.198068 0.993978 4.048134 11.947599 0.439543 1.270154 -0.710856 -0.005233 0.033918 0.031457 0.046555 0.007535 0.009359 0.014049 -0.004026 -0.002823 -0.013921 -0.007222 0.021142 2.423401 2.260780 -0.600685 -0.397023 2.599386 0.682963 2.410036 0.000000 24 H 1.180299 3.505208 21.562761 0.122195 1.120807 0.83326292E+01 0.84380760E+02 1.904357 1.777682 -1.574938 2.127342 0.991303 4.131990 12.575945 0.425292 1.422189 -0.676228 0.023103 0.013017 0.022535 0.034800 -0.000694 0.010096 0.000986 0.017915 -0.012990 -0.009791 -0.006320 0.016111 1.981756 2.031154 0.178617 0.371184 1.770196 0.386509 2.143917 -0.000000 25 H 2.125109 2.083421 20.000602 0.092210 1.446282 0.10953445E+02 0.11746402E+03 2.183742 1.985267 -1.439833 2.184227 0.991932 4.110610 12.418150 0.423286 1.349331 -0.692791 0.044918 -0.002358 0.007797 0.045651 0.000669 0.010297 0.007348 0.021398 0.008885 -0.015675 -0.002023 0.017698 2.298847 3.264494 -0.350833 0.041637 1.807285 0.115286 1.824760 -0.000000 26 H -1.326871 1.682357 18.149615 0.090308 1.274412 0.92883396E+01 0.96036375E+02 2.035271 1.846406 -1.428800 2.187602 0.991444 4.111728 12.386034 0.430389 1.376409 -0.686117 -0.027064 -0.014860 -0.035654 0.047164 -0.005832 0.006903 0.009260 0.008322 0.008566 -0.015664 0.005224 0.010440 2.157871 2.018371 0.271965 0.481965 1.971632 0.614975 2.483610 0.000000 27 H -4.494499 7.175727 24.010040 0.131464 1.369163 0.10451438E+02 0.10920858E+03 2.007710 1.870734 -1.332593 2.250899 0.995005 3.631797 10.338310 0.466816 1.255681 -0.715470 0.021344 0.022828 0.022593 0.038563 0.007283 0.000161 0.010673 -0.011421 -0.012899 -0.012240 -0.003934 0.016174 2.064853 2.369523 0.209944 0.413778 1.844598 0.333764 1.980438 -0.000001 28 H 7.391197 4.959277 21.233559 0.093583 1.564669 0.12155035E+02 0.13168834E+03 2.194504 2.017167 -1.182082 2.308711 0.995286 3.779118 10.897761 0.450356 1.255333 -0.716649 -0.023023 -0.025248 -0.033217 0.047654 -0.003833 0.001653 0.016505 -0.006993 0.020229 -0.015314 -0.005003 0.020317 2.282528 2.586967 0.416066 0.587807 2.121494 0.365320 2.139123 -0.000001 29 H -2.385711 3.025718 19.711774 0.130215 1.396494 0.10693425E+02 0.11335143E+03 2.103701 1.944632 -1.345707 2.248283 0.993599 3.782567 11.154754 0.435719 1.326140 -0.699713 -0.037330 0.005601 -0.005811 0.038193 0.000221 0.005875 -0.003507 0.023593 -0.009683 -0.011914 -0.003391 0.015305 2.182579 2.955227 -0.249607 -0.005449 1.783163 0.165413 1.809349 -0.000001 30 H -2.021396 6.802374 25.817548 0.118735 1.326096 0.99412852E+01 0.10412424E+03 2.045026 1.877646 -1.629374 2.092478 0.992121 4.129400 12.354839 0.439724 1.329892 -0.694857 -0.033806 0.006927 0.000147 0.034508 -0.005154 -0.003820 0.002713 0.003731 -0.026948 -0.010077 -0.000990 0.011067 2.136474 2.944451 -0.089507 0.155475 1.605202 0.187546 1.859768 0.000000 31 H 9.624393 4.432786 21.134177 0.134394 1.212451 0.90352613E+01 0.91189356E+02 1.866810 1.752019 -1.120397 2.358602 0.996786 3.469198 9.759060 0.476359 1.273996 -0.711685 0.010050 -0.025707 -0.027110 0.038689 -0.002625 0.003924 0.013852 -0.008019 0.021758 -0.013770 -0.004406 0.018176 1.912607 1.865497 -0.231412 -0.190348 2.044694 0.456096 1.827630 -0.000001 32 H 12.965281 -2.814659 15.432142 0.135252 1.255271 0.96745131E+01 0.99432362E+02 1.932390 1.832548 -1.026496 2.406645 0.997875 3.462427 9.863988 0.457820 1.301706 -0.707097 -0.019892 -0.006815 -0.035276 0.041068 0.001328 0.008138 -0.003710 -0.010942 0.052194 -0.016506 -0.003339 0.019845 1.977230 1.885251 0.248193 0.302739 1.772715 0.260308 2.273724 0.000001 33 H 13.899730 -3.492166 19.276978 0.129445 1.364727 0.10643662E+02 0.11219919E+03 2.043324 1.921018 -1.262608 2.287442 0.994985 3.661684 10.615132 0.446894 1.300178 -0.706272 -0.002945 -0.017768 0.035643 0.039935 0.002169 0.007553 -0.009549 0.007408 0.039583 -0.015531 -0.003019 0.018550 2.077744 1.651022 0.221868 -0.057875 2.192795 -0.406455 2.389415 0.000001 34 H 0.331729 -1.557885 19.283189 0.083772 1.631543 0.12338309E+02 0.13573377E+03 2.335060 2.084202 -1.449929 2.175132 0.991441 4.155778 12.540221 0.421714 1.320247 -0.699546 0.015704 0.008496 0.042216 0.045837 0.007779 0.008977 -0.007460 -0.020596 0.038470 -0.022709 0.005081 0.017628 2.519272 2.202614 0.466434 0.672395 2.281225 0.692577 3.073977 0.000001 35 H -0.546445 -0.888658 15.522207 0.089725 1.552596 0.12157419E+02 0.13290433E+03 2.244107 2.060486 -1.303652 2.246891 0.993739 4.015714 11.977171 0.427838 1.309572 -0.702795 -0.004068 0.022141 -0.043333 0.048832 0.005166 0.011370 0.001106 -0.000367 0.053305 -0.016039 -0.006160 0.022199 2.329598 1.849290 0.230341 -0.277304 2.383965 -0.649684 2.755539 0.000001 36 H 6.826986 9.306900 21.665249 0.090674 1.457235 0.10756636E+02 0.11232755E+03 2.049179 1.862144 -0.999826 2.397483 0.996976 3.557954 9.869608 0.485194 1.208874 -0.727968 0.038740 0.008087 0.025638 0.047154 0.014780 0.013066 -0.006862 0.007194 -0.031866 -0.024159 0.002278 0.021882 2.155528 2.365036 -0.153173 0.781957 1.763583 -0.248597 2.337965 -0.000001 37 H -2.163550 10.405537 30.547504 0.136072 1.305783 0.10174758E+02 0.10624147E+03 2.005069 1.895620 -1.128666 2.358103 0.996555 3.575135 10.374456 0.442921 1.324371 -0.701789 -0.020802 0.036518 -0.005990 0.042452 -0.006305 -0.001814 -0.011481 -0.028020 -0.018626 -0.015349 -0.007270 0.022619 2.045612 2.156184 -0.399847 -0.161834 2.321372 0.085174 1.659279 0.000001 38 H -3.303854 12.480939 3.211277 0.135794 1.177433 0.86228456E+01 0.85034615E+02 1.750495 1.649786 -1.069647 2.377207 0.998038 3.283760 8.794989 0.524717 1.183684 -0.733258 0.029181 -0.009931 -0.025065 0.039729 -0.015047 -0.008663 0.005503 0.012716 -0.018179 -0.013316 -0.009674 0.022990 1.779508 1.863181 -0.038552 -0.456644 1.580842 -0.148482 1.894501 -0.000002 39 H -3.700738 10.879979 4.835549 0.086109 1.578471 0.11750856E+02 0.12621545E+03 2.185161 1.960291 -1.287595 2.245801 0.994461 3.904022 11.203028 0.465008 1.226317 -0.720978 0.033329 -0.031521 -0.005483 0.046200 -0.008871 -0.016744 -0.000411 0.019737 0.002006 -0.017539 -0.006271 0.023810 2.329656 2.199351 -0.782914 0.106941 2.979187 -0.406232 1.810428 -0.000002 40 H 0.459114 6.608577 30.628252 0.092490 1.657828 0.12755196E+02 0.14013797E+03 2.301555 2.080613 -1.229637 2.282547 0.995387 3.852820 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1.581472 0.12408055E+02 0.13598340E+03 2.248057 2.063085 -1.334432 2.225585 0.993991 4.013164 11.882990 0.434472 1.286358 -0.707785 0.003515 0.040155 -0.021190 0.045539 -0.014085 -0.001212 -0.005086 -0.019081 -0.045226 -0.017025 -0.007912 0.024938 2.332856 2.116654 0.528144 -0.412290 2.667303 -0.463699 2.214611 0.000001 44 H -2.520460 9.748546 10.702186 0.091587 1.270634 0.91674992E+01 0.94383979E+02 2.025818 1.830995 -1.412892 2.198259 0.992116 4.055820 12.152394 0.433814 1.371370 -0.687424 -0.047123 -0.007667 0.000087 0.047743 0.009325 -0.000024 0.012648 0.012897 -0.019012 -0.018984 0.002541 0.016444 2.153077 3.168558 0.158155 -0.155076 1.621112 0.099848 1.669561 -0.000000 45 H -1.432002 8.812110 8.869832 0.119056 1.193331 0.88768756E+01 0.91148005E+02 1.970405 1.823523 -1.609011 2.109905 0.991253 4.163346 12.678862 0.424645 1.404732 -0.679638 -0.019320 -0.015912 -0.022264 0.033499 0.008518 0.000067 0.003766 0.011122 -0.009057 -0.010195 -0.001724 0.011920 2.055440 2.054366 0.310997 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0.56647374E+03 0.13960425E+05 10.362458 7.679406 0.296135 2.098704 0.998268 29.462975 81.492413 0.636620 0.390397 -1.102295 -0.128015 -0.044452 0.019218 0.136869 -0.067843 0.025785 -0.001758 -0.221128 0.232024 -0.170779 0.075046 0.095733 12.870174 10.093376 0.775582 -0.764891 11.519502 7.758248 16.997646 -0.000000 310 N 7.887304 5.535935 27.658597 -0.167152 37.118801 0.49767164E+03 0.11957538E+05 9.541077 7.355617 -0.209723 1.978580 0.997077 27.299452 76.280240 0.625289 0.407687 -1.082813 -0.045346 -0.073098 -0.072467 0.112477 -0.025731 -0.032941 -0.018256 0.029243 -0.047747 -0.053184 0.007543 0.045641 11.463483 12.163325 1.082707 -0.304129 9.773945 5.621137 12.453179 0.000001 311 N 8.341922 0.212262 19.524812 -0.165708 37.177808 0.48619939E+03 0.11614342E+05 9.524979 7.262242 -0.199128 1.978684 0.997985 27.249445 75.927714 0.630329 0.406779 -1.083383 -0.051745 0.037623 0.097058 0.116246 0.011795 0.040796 -0.015786 0.012989 -0.083327 -0.057012 0.013157 0.043855 11.413577 12.953762 0.626420 0.033310 8.663490 5.437711 12.623478 0.000001 312 N 4.943261 1.429407 22.923982 -0.384071 44.831253 0.54477680E+03 0.13278300E+05 10.495535 7.481814 0.367174 2.120899 0.999303 29.173664 79.913872 0.652162 0.385324 -1.107318 0.057456 0.082904 0.087080 0.133256 -0.068145 -0.056799 -0.108391 0.025428 -0.076129 -0.162860 0.062182 0.100678 13.659524 22.507641 0.176226 -6.621080 7.227650 2.073004 11.243281 -0.000001 313 N 7.688840 -1.131577 16.732802 -0.174146 34.819925 0.49774328E+03 0.11961148E+05 9.139175 7.375117 -0.260480 1.960087 0.997119 27.411514 76.629925 0.621978 0.409792 -1.081288 -0.096354 -0.007353 -0.062451 0.115058 0.006395 -0.029794 -0.000767 -0.083668 0.025464 -0.059510 0.020971 0.038539 10.506107 10.968005 1.592123 4.462295 10.751359 -0.030950 9.798957 0.000001 314 N 3.297967 -2.339350 14.601371 -0.380962 46.131238 0.60584369E+03 0.15242141E+05 10.885008 8.014301 0.076690 2.022663 0.997940 30.209975 85.493586 0.612377 0.397559 -1.093081 -0.019344 0.094578 -0.098766 0.138108 0.017037 -0.032597 0.123769 0.110912 -0.145260 -0.168964 0.074796 0.094168 13.869184 18.966777 7.174443 5.167689 12.718205 1.912618 9.922570 0.000002 315 N 3.949567 -0.341610 13.503202 -0.385299 46.137518 0.57464875E+03 0.14269105E+05 10.872854 7.788193 0.112036 2.036626 0.998129 29.924537 84.163376 0.623174 0.395824 -1.094156 -0.088125 -0.102349 0.015504 0.135948 -0.122476 0.012295 0.033079 0.026601 0.244918 -0.168339 0.071216 0.097123 14.116938 13.570204 -3.125619 7.987127 11.878959 -6.391193 16.901650 0.000000 316 N 2.016989 -1.498883 12.788584 -0.392130 45.998696 0.58032708E+03 0.14406632E+05 10.759594 7.767668 0.215673 2.066283 0.998600 29.874451 83.274923 0.632815 0.389888 -1.101265 0.117516 0.006736 0.086227 0.145913 -0.024574 -0.126012 -0.007813 -0.155699 -0.019655 -0.173399 0.077408 0.095991 14.024135 8.807122 3.891468 -0.191234 22.543841 -7.031135 10.721442 0.000002 317 N 7.366035 11.861697 13.654759 -0.170339 34.685938 0.50029254E+03 0.12057318E+05 9.147436 7.415552 -0.284971 1.954492 0.996656 27.474447 77.325975 0.616574 0.412187 -1.077963 0.064082 0.092320 -0.000684 0.112383 -0.027786 0.002120 -0.000547 0.023515 0.111803 -0.048811 0.011372 0.037439 10.516971 8.279223 4.216624 1.444976 11.629171 0.968785 11.642519 0.000002 318 N 2.122142 2.591850 9.876695 -0.169055 35.807134 0.48350117E+03 0.11520142E+05 9.281278 7.236868 -0.153899 1.993070 0.998064 27.132196 75.211339 0.632865 0.406195 -1.085060 0.021180 -0.084044 0.073795 0.113832 0.017288 -0.002934 0.031184 0.048150 -0.033467 -0.049082 0.012452 0.036629 11.279346 9.331400 0.604955 3.120283 12.569048 -5.502379 11.937590 0.000000 319 N -0.109570 4.439518 8.433484 -0.169883 34.430220 0.49910585E+03 0.11980570E+05 9.010843 7.351016 -0.222728 1.973994 0.996708 27.230932 75.638095 0.628475 0.406007 -1.085746 -0.110748 0.028818 -0.001303 0.114443 0.012629 0.006799 0.014917 -0.068783 0.084202 -0.050891 0.009340 0.041551 10.374862 13.625133 -2.474768 1.195826 9.374474 2.447224 8.124979 0.000000 320 N 10.046447 6.190780 9.393451 -0.389571 44.175053 0.53948454E+03 0.13119981E+05 10.367067 7.423971 0.339084 2.104895 0.999483 29.407067 80.517970 0.657396 0.383111 -1.108684 -0.077118 -0.043520 -0.111694 0.142537 -0.029863 -0.113958 -0.065289 -0.070003 -0.232473 -0.177710 0.075287 0.102423 13.538295 20.162475 -6.881233 -4.179611 10.467107 3.959934 9.985303 -0.000002 321 N 7.977629 6.127624 8.204284 -0.382940 43.676680 0.56649074E+03 0.13961500E+05 10.364779 7.680691 0.295440 2.098501 0.998279 29.460102 81.496884 0.636396 0.390516 -1.102167 0.129261 -0.044321 0.019856 0.138084 0.067656 -0.025026 -0.000769 -0.221158 0.233259 -0.170807 0.076195 0.094612 12.873768 10.096388 -0.776089 0.764570 11.522508 7.760682 17.002407 -0.000000 322 N 6.921757 9.049691 12.130179 -0.167445 37.122864 0.49778732E+03 0.11960342E+05 9.538978 7.354358 -0.200686 1.981371 0.997105 27.304190 76.279588 0.625647 0.407453 -1.083029 0.045002 -0.072686 -0.072902 0.112353 0.026046 0.032924 -0.017539 0.028950 -0.045239 -0.052625 0.006998 0.045626 11.460884 12.160508 -1.083686 0.301875 9.772562 5.619879 12.449583 0.000001 323 N 6.467102 3.726018 3.996394 -0.167748 37.194632 0.48648463E+03 0.11622423E+05 9.524752 7.262188 -0.204377 1.976969 0.998036 27.261523 75.956187 0.630640 0.406534 -1.083587 0.051015 0.037121 0.096915 0.115642 -0.012631 -0.041304 -0.016910 0.013165 -0.084582 -0.058411 0.013969 0.044442 11.413095 12.952403 -0.625318 -0.032551 8.663042 5.437291 12.623839 0.000001 324 N 9.865773 4.943163 7.395564 -0.385782 44.867048 0.54530761E+03 0.13294297E+05 10.499523 7.484415 0.365257 2.120286 0.999307 29.192298 79.970623 0.652194 0.385217 -1.107410 -0.056634 0.081529 0.086804 0.131868 0.067596 0.056449 -0.109818 0.024503 -0.072978 -0.163286 0.061329 0.101958 13.665067 22.518050 -0.177224 6.622608 7.230425 2.073605 11.246725 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000107 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= 688150 The rms potential error without charges in kcal/mol is= 5.63803 The rms potential error with partial charges in kcal/mol is= 1.46627 The RRMSE value at monopole order= 0.26007 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.45541 The RRMSE value at monopole order with cloud penetration is= 0.25814 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62813 The RRMSE value at dipole order= 0.11141 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61460 The RRMSE value at dipole order with cloud penetration= 0.10901 ****************************************************** 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.