146 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.826700 0.000000 0.000000 }, { -1.334632 12.757076 0.000000 }, { -5.346064 -5.934541 14.654587 }] Cd 6.119357 3.354613 3.663647 0.555414 Cd 0.026647 3.467922 10.990940 0.555416 H 9.263913 2.617581 3.320729 0.076648 H 6.500825 2.705620 0.542220 0.073186 H 10.885295 2.073762 1.771740 0.118266 H 2.689859 -3.797329 13.573078 0.122795 H 5.686960 -3.369300 13.363518 0.126742 H 4.831160 -4.663879 12.972240 0.130121 H 6.351157 5.646343 5.960021 0.064990 H 3.159380 3.612519 4.959112 0.075214 H 5.117128 6.947642 7.415221 0.117623 H 1.844220 4.872168 6.365953 0.119755 H 2.875232 6.811185 8.911454 0.125729 H 1.579472 6.580227 8.004335 0.127891 H 7.179584 0.303815 4.006564 0.076644 H 6.804521 3.042744 6.785074 0.073183 H 7.889157 -1.252181 5.555554 0.118261 H 7.529572 1.575123 8.408802 0.122789 H 7.415717 -1.450247 8.618363 0.126743 H 8.614222 -0.464390 9.009640 0.130117 H 3.864186 2.885615 1.367273 0.064991 H 5.554863 6.271689 2.368181 0.075214 H -2.904515 -1.956997 14.566659 0.117625 H 4.165208 7.448642 0.961341 0.119757 H -3.002071 0.286928 13.070426 0.125730 H -2.907191 1.599687 13.977545 0.127894 H -3.117909 4.204954 11.333858 0.076647 H -0.354821 4.116915 14.112367 0.073185 H -4.739291 4.748773 12.882847 0.118266 H 3.456145 10.619864 1.081509 0.122794 H 0.459044 10.191835 1.291069 0.126743 H 1.314844 11.486414 1.682347 0.130121 H -0.205153 1.176192 8.694566 0.064991 H 2.986624 3.210016 9.695475 0.075214 H 1.028876 -0.125107 7.239366 0.117623 H 4.301784 1.950367 8.288634 0.119755 H 3.270772 0.011350 5.743133 0.125729 H 4.566532 0.242308 6.650252 0.127891 H -1.033580 6.518720 10.648023 0.076644 H -0.658517 3.779791 7.869513 0.073184 H -1.743153 8.074716 9.099033 0.118262 H -1.383568 5.247412 6.245785 0.122789 H -1.269713 8.272782 6.036224 0.126743 H -2.468218 7.286925 5.644947 0.130118 H 2.281818 3.936920 13.287314 0.064991 H 0.591141 0.550846 12.286406 0.075214 H 9.050519 8.779532 0.087928 0.117624 H 1.980796 -0.626107 13.693246 0.119756 H 9.148075 6.535607 1.584161 0.125730 H 9.053195 5.222848 0.677042 0.127894 C 9.011175 2.525541 2.409214 0.037090 C 7.406827 2.572830 0.797356 0.037052 C 9.987576 2.198659 1.489785 -0.221994 C 2.973159 -3.694715 14.473603 -0.223072 C 9.648313 2.053855 0.152554 0.147679 C 5.304295 -4.212134 13.715961 -0.262467 C 6.428163 -5.097499 14.188864 -0.061043 C 0.113474 1.351625 0.069902 0.113169 C 1.134544 0.542089 0.517160 0.113437 C 5.417273 5.488183 6.034612 0.040195 C 3.566234 4.314189 5.454877 0.055176 C 4.683245 6.273492 6.905681 -0.212462 C 2.772536 5.060313 6.295757 -0.205943 C 3.330030 6.083836 7.037572 0.154607 C 2.507908 6.920859 7.998620 -0.257521 C 2.484716 8.395010 7.655703 -0.062277 C 1.762132 8.869236 6.568772 0.114409 C 3.012912 -2.541113 6.260146 0.113538 C 7.244826 0.564759 4.918079 0.037099 C 7.030859 2.155478 6.529937 0.037064 C 7.671530 -0.372330 5.837508 -0.221985 C 7.456992 1.282683 7.508278 -0.223064 C 7.780247 -0.019841 7.174739 0.147684 C 8.214160 -0.981961 8.265920 -0.262462 C 9.211659 -2.007606 7.793016 -0.061046 C 7.486555 9.536309 7.257391 0.113167 C 8.397940 8.605015 6.810133 0.113438 C 3.924316 3.830887 1.292681 0.040192 C 4.899335 5.794033 1.872417 0.055174 C 3.066893 4.479217 0.421612 -0.212466 C 4.074676 6.505788 1.031536 -0.205948 C 3.114717 5.844821 0.289721 0.154610 C -3.149370 0.640847 13.983260 -0.257527 C -4.617932 0.510526 14.326178 -0.062275 C 0.181294 7.114385 0.758521 0.114408 C -1.166848 7.057654 1.067147 0.113538 C -2.865171 4.296994 12.245373 0.037091 C -1.260823 4.249705 13.857231 0.037054 C -3.841572 4.623876 13.164802 -0.221994 C 3.172845 10.517250 0.180984 -0.223072 C -3.502309 4.768680 14.502033 0.147682 C 0.841709 11.034669 0.938626 -0.262468 C -0.282159 11.920034 0.465723 -0.061045 C 6.032530 5.470910 14.584685 0.113169 C 5.011460 6.280446 14.137427 0.113436 C 0.728731 1.334352 8.619975 0.040195 C 2.579770 2.508346 9.199710 0.055176 C 1.462759 0.549043 7.748906 -0.212462 C 3.373468 1.762222 8.358830 -0.205942 C 2.815974 0.738699 7.617015 0.154606 C 3.638096 -0.098324 6.655967 -0.257521 C 3.661288 -1.572475 6.998884 -0.062276 C 4.383872 -2.046701 8.085815 0.114409 C 4.467724 -3.393428 8.394441 0.113538 C -1.098822 6.257776 9.736508 0.037097 C -0.884855 4.667057 8.124650 0.037063 C -1.525526 7.194865 8.817079 -0.221985 C -1.310988 5.539852 7.146309 -0.223064 C -1.634243 6.842376 7.479848 0.147679 C -2.068156 7.804496 6.388667 -0.262462 C -3.065655 8.830141 6.861571 -0.061046 C -1.340551 -2.713774 7.397196 0.113167 C -2.251936 -1.782480 7.844454 0.113438 C 2.221688 2.991648 13.361906 0.040193 C 1.246669 1.028502 12.782170 0.055174 C 3.079111 2.343318 14.232975 -0.212466 C 2.071328 0.316747 13.623051 -0.205948 C 3.031287 0.977714 14.364866 0.154611 C 9.295374 6.181688 0.671327 -0.257526 C 10.763936 6.312009 0.328409 -0.062275 C 5.964710 -0.291850 13.896066 0.114408 C -5.513848 -0.235119 13.587440 0.113539 N 7.730132 2.717860 2.085201 -0.267895 N 4.878915 4.520930 5.295288 -0.246653 N 6.920257 1.818837 5.242092 -0.267899 N 4.830302 4.466966 2.032005 -0.246647 N -1.584128 4.104675 12.569386 -0.267893 N 1.267089 2.301605 9.359299 -0.246654 N -0.774253 5.003698 9.412495 -0.267902 N 1.315702 2.355569 12.622582 -0.246647 F 0.257603 2.689723 0.162812 -0.113180 F 2.248608 1.116405 1.022157 -0.116047 F 1.120866 7.981678 5.779769 -0.104644 F 0.939423 10.567898 5.185379 -0.127829 F 6.170717 9.253732 7.164481 -0.113182 F 7.942661 7.437240 6.305136 -0.116049 F 0.997311 7.844521 1.547524 -0.104643 F -1.593752 7.755881 2.141914 -0.127829 F 5.888401 4.132812 14.491775 -0.113180 F 3.897396 5.706130 13.632430 -0.116047 F 5.025138 -1.159143 8.874818 -0.104644 F 5.206581 -3.745363 9.469208 -0.127829 F -0.024713 -2.431197 7.490106 -0.113181 F -1.796657 -0.614705 8.349451 -0.116049 F 5.148693 -1.021986 13.107063 -0.104642 F 7.739756 -0.933346 12.512673 -0.127829 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 Cd 6.119357 3.354613 3.663647 0.555414 250.183271 0.58404840E+04 0.24011702E+06 30.122231 23.805678 0.956557 1.939564 0.997456 90.083200 254.770334 0.409438 0.363868 -1.205037 0.002672 -0.002417 0.000002 0.003603 0.196948 0.102106 0.113329 -0.041206 -0.260984 -0.154525 -0.146902 0.301427 37.213128 33.837336 -13.598203 -5.950683 30.991957 -6.605440 46.810092 0.134132 2 Cd 0.026647 3.467922 10.990940 0.555416 250.181060 0.58404216E+04 0.24011378E+06 30.122045 23.805539 0.956568 1.939569 0.997456 90.082872 254.768902 0.409440 0.363867 -1.205038 -0.002671 0.002417 -0.000001 0.003603 0.196954 0.102107 0.113331 -0.041208 -0.260999 -0.154529 -0.146906 0.301436 37.212894 33.837101 -13.598111 -5.950618 30.991788 -6.605425 46.809793 0.134127 3 H 9.263913 2.617581 3.320729 0.076648 1.619559 0.12691388E+02 0.13964626E+03 2.274579 2.081384 -1.210938 2.281722 0.994473 4.008910 11.830524 0.434870 1.280049 -0.709821 0.017513 -0.000376 0.043747 0.047124 -0.002852 0.010146 0.000653 0.045719 0.035986 -0.029077 0.004152 0.024925 2.351166 1.912677 0.029406 0.144864 1.731727 0.056410 3.409092 0.005399 4 H 6.500825 2.705620 0.542220 0.073186 1.564793 0.11770457E+02 0.12770841E+03 2.247692 2.017230 -1.358636 2.207762 0.992913 4.141681 12.328714 0.435443 1.296429 -0.704179 -0.041648 0.009047 -0.016647 0.045755 -0.005461 0.006551 0.002128 0.032788 0.048497 -0.025606 0.005713 0.019893 2.380087 3.499778 -0.369098 0.190625 1.811983 -0.023973 1.828501 0.005342 5 H 10.885295 2.073762 1.771740 0.118266 1.370566 0.10826192E+02 0.11461629E+03 2.043214 1.930677 -1.310697 2.252902 0.994782 3.761778 10.930954 0.448085 1.291144 -0.707462 0.033604 -0.001942 0.012093 0.035766 -0.002957 0.008629 0.004223 0.028748 0.041133 -0.022293 0.002433 0.019860 2.083087 2.845424 -0.270752 0.096326 1.632875 0.021688 1.770962 0.000922 6 H 2.689859 -3.797329 13.573078 0.122795 1.207603 0.91819415E+01 0.92655202E+02 1.837279 1.748129 -0.975265 2.415630 0.998505 3.427231 9.509427 0.486326 1.248084 -0.718349 -0.008429 -0.002067 -0.033535 0.034640 -0.005999 0.002206 0.002370 0.030996 0.032515 -0.022264 0.009403 0.012861 1.860922 1.695600 -0.003174 0.217610 1.523985 0.150684 2.363181 0.001262 7 H 5.686960 -3.369300 13.363518 0.126742 1.243116 0.97339231E+01 0.10108852E+03 1.965166 1.859878 -1.227324 2.282551 0.996252 3.874825 11.422456 0.442568 1.332638 -0.696752 0.012723 0.022541 -0.010643 0.027986 0.001913 -0.003772 -0.002457 0.004140 0.000848 -0.003767 -0.002315 0.006082 2.025191 1.778857 0.275449 -0.125648 2.555085 -0.335887 1.741632 0.007576 8 H 4.831160 -4.663879 12.972240 0.130121 1.232668 0.97007506E+01 0.10015724E+03 1.933314 1.843525 -1.022502 2.391041 0.997231 3.652297 10.561581 0.451549 1.313784 -0.702735 -0.013534 -0.011249 -0.020386 0.026931 -0.005103 0.002364 0.004166 0.014341 0.008218 -0.011698 0.004007 0.007691 1.978843 1.839503 0.103835 0.297032 1.879371 0.334181 2.217655 0.001494 9 H 6.351157 5.646343 5.960021 0.064990 1.656788 0.12718781E+02 0.14137739E+03 2.356936 2.113462 -1.652643 2.073878 0.990915 4.469870 13.681514 0.418405 1.316966 -0.698042 0.039918 0.009202 -0.000505 0.040968 0.002462 0.001448 0.012792 0.010621 -0.016704 -0.016942 0.005646 0.011296 2.469330 3.502697 0.364564 -0.136507 2.093187 0.083321 1.812106 0.006697 10 H 3.159380 3.612519 4.959112 0.075214 1.504598 0.11762323E+02 0.12618530E+03 2.118079 1.968198 -1.059018 2.354666 0.997313 3.801123 10.849329 0.462290 1.235026 -0.720754 -0.025179 -0.030102 -0.021570 0.044781 0.010294 -0.000904 0.010908 0.021870 -0.029979 -0.020606 0.000213 0.020393 2.175699 1.864361 0.355457 0.197369 2.501283 0.547953 2.161453 0.005283 11 H 5.117128 6.947642 7.415221 0.117623 1.451481 0.11349783E+02 0.12251000E+03 2.177523 2.017141 -1.451798 2.189762 0.991640 3.983878 11.981445 0.422091 1.344362 -0.695076 0.011775 0.024359 0.020614 0.034014 -0.000246 -0.000391 0.015108 0.015473 -0.001338 -0.019495 0.007901 0.011594 2.249989 2.170819 0.489581 0.218779 2.607494 0.585376 1.971652 0.000952 12 H 1.844220 4.872168 6.365953 0.119755 1.158879 0.87801875E+01 0.88497537E+02 1.841195 1.747794 -1.132262 2.338836 0.996479 3.653777 10.469056 0.465769 1.304691 -0.703347 -0.032519 -0.007488 0.001668 0.033411 0.007593 0.000646 0.013011 0.006008 -0.015104 -0.016887 0.002001 0.014886 1.870797 2.487334 0.131129 -0.212588 1.615676 0.034431 1.509381 0.001915 13 H 2.875232 6.811185 8.911454 0.125729 1.296226 0.10637276E+02 0.11206002E+03 1.977593 1.915114 -1.011388 2.390437 0.997483 3.699181 10.703220 0.449672 1.292975 -0.707600 0.014819 -0.002070 0.022459 0.026987 -0.007052 0.005543 -0.002410 0.000441 0.001504 -0.008018 -0.002179 0.010197 2.001661 1.730368 -0.027049 0.234751 1.824166 -0.114569 2.450450 0.005485 14 H 1.579472 6.580227 8.004335 0.127891 1.018575 0.77202875E+01 0.76605009E+02 1.798053 1.715560 -1.332912 2.246765 0.991099 3.940997 11.824161 0.431790 1.429584 -0.676208 -0.027642 -0.011500 -0.002719 0.030061 0.003066 -0.002666 0.001647 0.002374 -0.031174 -0.011105 0.002530 0.008575 1.846540 2.378473 0.294526 -0.120010 1.696639 -0.030226 1.464506 0.000331 15 H 7.179584 0.303815 4.006564 0.076644 1.619501 0.12690832E+02 0.13963864E+03 2.274532 2.081344 -1.210860 2.281761 0.994474 4.008830 11.830232 0.434872 1.280056 -0.709820 0.002198 -0.017381 -0.043743 0.047121 -0.007518 -0.000409 0.010157 -0.043541 0.035978 -0.029070 0.004150 0.024921 2.351116 1.727569 0.010045 0.041028 1.916767 0.149946 3.409013 0.005399 16 H 6.804521 3.042744 6.785074 0.073183 1.564621 0.11768879E+02 0.12768650E+03 2.247504 2.017078 -1.358469 2.207847 0.992915 4.141381 12.327428 0.435466 1.296408 -0.704185 -0.013329 0.040480 0.016648 0.045754 -0.008734 0.001435 0.006738 -0.029811 0.048482 -0.025600 0.005709 0.019891 2.379876 1.906498 -0.535693 -0.043674 3.404766 0.187080 1.828363 0.005343 17 H 7.889157 -1.252181 5.555554 0.118261 1.370499 0.10825483E+02 0.11460646E+03 2.043116 1.930590 -1.310604 2.252942 0.994784 3.761654 10.930342 0.448106 1.291112 -0.707469 0.005427 -0.033217 -0.012093 0.035764 -0.005868 0.003302 0.009021 -0.026899 0.041127 -0.022290 0.002433 0.019857 2.082984 1.701965 -0.390341 0.011545 2.776106 0.098057 1.770882 0.000925 18 H 7.529572 1.575123 8.408802 0.122789 1.207565 0.91815188E+01 0.92649463E+02 1.837207 1.748062 -0.975197 2.415657 0.998506 3.427149 9.508987 0.486348 1.248046 -0.718358 0.001179 0.008600 0.033532 0.034637 -0.009075 0.002127 0.002440 -0.027840 0.032511 -0.022262 0.009402 0.012860 1.860849 1.526444 -0.020862 0.127216 1.693019 0.232100 2.363083 0.001265 19 H 7.415717 -1.450247 8.618363 0.126743 1.243094 0.97337093E+01 0.10108580E+03 1.965151 1.859864 -1.227319 2.282558 0.996252 3.874778 11.422311 0.442567 1.332647 -0.696750 -0.021094 -0.015000 0.010643 0.027987 0.001444 -0.002052 -0.004009 -0.004843 0.000848 -0.003768 -0.002316 0.006084 2.025175 2.489651 0.349812 -0.320987 1.844255 -0.159913 1.741618 0.007576 20 H 8.614222 -0.464390 9.009640 0.130117 1.232678 0.97008378E+01 0.10015825E+03 1.933316 1.843526 -1.022485 2.391045 0.997231 3.652303 10.561566 0.451552 1.313774 -0.702737 0.009780 0.014630 0.020385 0.026930 -0.006476 0.003898 0.002785 -0.011917 0.008220 -0.011698 0.004007 0.007690 1.978844 1.857447 0.105715 0.301462 1.861427 0.330196 2.217659 0.001496 21 H 3.864186 2.885615 1.367273 0.064991 1.656833 0.12719209E+02 0.14138367E+03 2.356998 2.113511 -1.652689 2.073854 0.990915 4.469982 13.682038 0.418395 1.316983 -0.698038 -0.004998 -0.040660 0.000507 0.040969 0.001311 0.012574 0.002770 -0.011410 -0.016707 -0.016944 0.005647 0.011297 2.469399 2.033048 0.210814 0.097076 3.563003 -0.127102 1.812147 0.006696 22 H 5.554863 6.271689 2.368181 0.075214 1.504686 0.11763194E+02 0.12619721E+03 2.118174 1.968280 -1.059116 2.354617 0.997313 3.801253 10.849876 0.462276 1.235037 -0.720751 0.027319 0.028175 0.021571 0.044782 0.007809 0.010945 0.000235 -0.025663 -0.029982 -0.020609 0.000213 0.020396 2.175799 2.420935 0.413701 0.524479 1.944912 0.253330 2.161551 0.005283 23 H -2.904515 -1.956997 14.566659 0.117625 1.451488 0.11349879E+02 0.12251146E+03 2.177541 2.017157 -1.451831 2.189748 0.991639 3.983917 11.981638 0.422086 1.344372 -0.695073 -0.023002 -0.014246 -0.020615 0.034015 -0.001841 0.015068 0.001182 -0.015037 -0.001339 -0.019496 0.007902 0.011595 2.250008 2.501460 0.524173 0.559440 2.276897 0.278500 1.971666 0.000952 24 H 4.165208 7.448642 0.961341 0.119757 1.158916 0.87805686E+01 0.88502514E+02 1.841245 1.747839 -1.132352 2.338792 0.996478 3.653879 10.469483 0.465759 1.304703 -0.703344 0.004063 0.033121 -0.001668 0.033411 0.006807 0.012873 0.001998 -0.009018 -0.015102 -0.016886 0.002000 0.014887 1.870849 1.598015 0.038085 0.056367 2.505113 -0.207861 1.509418 0.001916 25 H -3.002071 0.286928 13.070426 0.125730 1.296249 0.10637544E+02 0.11206365E+03 1.977623 1.915142 -1.011417 2.390423 0.997483 3.699232 10.703438 0.449667 1.292981 -0.707599 0.003600 -0.014524 -0.022459 0.026987 -0.006945 -0.002974 0.005262 0.002487 0.001501 -0.008017 -0.002180 0.010197 2.001692 1.828779 -0.016757 -0.138375 1.725809 0.221559 2.450487 0.005486 26 H -2.907191 1.599687 13.977545 0.127894 1.018568 0.77202272E+01 0.76604334E+02 1.798051 1.715559 -1.332927 2.246760 0.991099 3.941001 11.824204 0.431788 1.429593 -0.676207 0.008561 0.028689 0.002719 0.030062 0.002754 0.001916 -0.002480 -0.003592 -0.031174 -0.011105 0.002530 0.008575 1.846538 1.643062 0.217587 -0.017574 2.432047 -0.122503 1.464506 0.000331 27 H -3.117909 4.204954 11.333858 0.076647 1.619553 0.12691334E+02 0.13964547E+03 2.274571 2.081377 -1.210935 2.281723 0.994473 4.008900 11.830473 0.434871 1.280046 -0.709821 -0.017513 0.000376 -0.043747 0.047124 -0.002852 0.010146 0.000653 0.045719 0.035986 -0.029076 0.004152 0.024925 2.351158 1.912671 0.029406 0.144863 1.731723 0.056409 3.409079 0.005399 28 H -0.354821 4.116915 14.112367 0.073185 1.564780 0.11770337E+02 0.12770673E+03 2.247677 2.017217 -1.358625 2.207768 0.992913 4.141656 12.328603 0.435445 1.296426 -0.704180 0.041648 -0.009047 0.016647 0.045755 -0.005461 0.006552 0.002128 0.032788 0.048496 -0.025606 0.005712 0.019894 2.380070 3.499749 -0.369094 0.190624 1.811972 -0.023973 1.828490 0.005343 29 H -4.739291 4.748773 12.882847 0.118266 1.370562 0.10826155E+02 0.11461578E+03 2.043209 1.930672 -1.310693 2.252904 0.994782 3.761771 10.930922 0.448086 1.291143 -0.707462 -0.033604 0.001942 -0.012093 0.035766 -0.002957 0.008629 0.004223 0.028748 0.041133 -0.022292 0.002433 0.019860 2.083082 2.845415 -0.270751 0.096326 1.632872 0.021688 1.770958 0.000923 30 H 3.456145 10.619864 1.081509 0.122794 1.207602 0.91819357E+01 0.92655125E+02 1.837278 1.748128 -0.975263 2.415630 0.998506 3.427229 9.509419 0.486326 1.248084 -0.718349 0.008429 0.002067 0.033535 0.034640 -0.005999 0.002206 0.002370 0.030996 0.032515 -0.022264 0.009403 0.012861 1.860921 1.695600 -0.003174 0.217610 1.523985 0.150684 2.363180 0.001263 31 H 0.459044 10.191835 1.291069 0.126743 1.243114 0.97339053E+01 0.10108829E+03 1.965164 1.859876 -1.227324 2.282552 0.996252 3.874822 11.422446 0.442568 1.332638 -0.696752 -0.012723 -0.022541 0.010643 0.027986 0.001914 -0.003772 -0.002457 0.004140 0.000848 -0.003767 -0.002315 0.006082 2.025189 1.778855 0.275449 -0.125648 2.555082 -0.335887 1.741630 0.007576 32 H 1.314844 11.486414 1.682347 0.130121 1.232669 0.97007630E+01 0.10015741E+03 1.933316 1.843527 -1.022504 2.391041 0.997231 3.652301 10.561597 0.451549 1.313785 -0.702735 0.013533 0.011248 0.020386 0.026931 -0.005103 0.002364 0.004166 0.014341 0.008218 -0.011698 0.004007 0.007691 1.978844 1.839504 0.103836 0.297033 1.879372 0.334181 2.217656 0.001495 33 H -0.205153 1.176192 8.694566 0.064991 1.656782 0.12718723E+02 0.14137655E+03 2.356929 2.113456 -1.652638 2.073881 0.990915 4.469857 13.681456 0.418406 1.316965 -0.698042 -0.039918 -0.009202 0.000505 0.040968 0.002462 0.001448 0.012792 0.010621 -0.016704 -0.016942 0.005646 0.011296 2.469322 3.502684 0.364561 -0.136507 2.093181 0.083320 1.812101 0.006697 34 H 2.986624 3.210016 9.695475 0.075214 1.504592 0.11762263E+02 0.12618448E+03 2.118072 1.968193 -1.059012 2.354669 0.997313 3.801113 10.849286 0.462291 1.235024 -0.720754 0.025179 0.030102 0.021570 0.044781 0.010294 -0.000904 0.010909 0.021870 -0.029980 -0.020606 0.000213 0.020393 2.175692 1.864355 0.355455 0.197369 2.501274 0.547951 2.161446 0.005283 35 H 1.028876 -0.125107 7.239366 0.117623 1.451483 0.11349802E+02 0.12251027E+03 2.177526 2.017143 -1.451800 2.189761 0.991640 3.983882 11.981465 0.422090 1.344363 -0.695076 -0.011775 -0.024359 -0.020614 0.034014 -0.000246 -0.000391 0.015108 0.015473 -0.001338 -0.019495 0.007901 0.011594 2.249992 2.170822 0.489582 0.218779 2.607498 0.585377 1.971655 0.000951 36 H 4.301784 1.950367 8.288634 0.119755 1.158877 0.87801698E+01 0.88497309E+02 1.841193 1.747792 -1.132257 2.338839 0.996479 3.653772 10.469037 0.465770 1.304691 -0.703347 0.032519 0.007488 -0.001668 0.033411 0.007593 0.000646 0.013011 0.006008 -0.015104 -0.016887 0.002001 0.014886 1.870795 2.487331 0.131129 -0.212588 1.615674 0.034431 1.509379 0.001916 37 H 3.270772 0.011350 5.743133 0.125729 1.296231 0.10637329E+02 0.11206074E+03 1.977599 1.915120 -1.011392 2.390435 0.997483 3.699191 10.703262 0.449671 1.292976 -0.707600 -0.014819 0.002070 -0.022459 0.026987 -0.007052 0.005543 -0.002410 0.000441 0.001503 -0.008018 -0.002179 0.010197 2.001667 1.730373 -0.027049 0.234752 1.824172 -0.114569 2.450458 0.005486 38 H 4.566532 0.242308 6.650252 0.127891 1.018575 0.77202861E+01 0.76604997E+02 1.798053 1.715560 -1.332912 2.246764 0.991099 3.940997 11.824164 0.431790 1.429585 -0.676208 0.027642 0.011500 0.002719 0.030061 0.003066 -0.002666 0.001647 0.002374 -0.031175 -0.011105 0.002530 0.008575 1.846540 2.378474 0.294526 -0.120010 1.696640 -0.030226 1.464507 0.000332 39 H -1.033580 6.518720 10.648023 0.076644 1.619505 0.12690870E+02 0.13963918E+03 2.274536 2.081348 -1.210865 2.281759 0.994474 4.008837 11.830261 0.434872 1.280057 -0.709820 -0.002197 0.017380 0.043743 0.047121 -0.007519 -0.000408 0.010157 -0.043541 0.035978 -0.029071 0.004150 0.024921 2.351121 1.727572 0.010045 0.041028 1.916770 0.149946 3.409020 0.005398 40 H -0.658517 3.779791 7.869513 0.073184 1.564629 0.11768949E+02 0.12768745E+03 2.247510 2.017083 -1.358477 2.207843 0.992915 4.141393 12.327473 0.435466 1.296407 -0.704185 0.013329 -0.040480 -0.016648 0.045754 -0.008734 0.001435 0.006738 -0.029811 0.048483 -0.025600 0.005710 0.019891 2.379883 1.906503 -0.535696 -0.043674 3.404778 0.187081 1.828368 0.005343 41 H -1.743153 8.074716 9.099033 0.118262 1.370509 0.10825588E+02 0.11460790E+03 2.043129 1.930601 -1.310613 2.252938 0.994783 3.761672 10.930426 0.448103 1.291115 -0.707468 -0.005427 0.033217 0.012093 0.035764 -0.005868 0.003302 0.009021 -0.026899 0.041127 -0.022291 0.002433 0.019857 2.082998 1.701975 -0.390345 0.011545 2.776126 0.098058 1.770893 0.000924 42 H -1.383568 5.247412 6.245785 0.122789 1.207574 0.91816122E+01 0.92650681E+02 1.837220 1.748074 -0.975207 2.415652 0.998506 3.427166 9.509062 0.486345 1.248049 -0.718357 -0.001179 -0.008599 -0.033532 0.034637 -0.009075 0.002127 0.002440 -0.027840 0.032511 -0.022262 0.009402 0.012860 1.860861 1.526453 -0.020863 0.127218 1.693030 0.232102 2.363101 0.001264 43 H -1.269713 8.272782 6.036224 0.126743 1.243097 0.97337385E+01 0.10108618E+03 1.965153 1.859866 -1.227320 2.282558 0.996252 3.874784 11.422332 0.442567 1.332647 -0.696751 0.021094 0.015000 -0.010643 0.027987 0.001444 -0.002052 -0.004009 -0.004843 0.000848 -0.003768 -0.002316 0.006084 2.025177 2.489654 0.349813 -0.320988 1.844258 -0.159913 1.741620 0.007576 44 H -2.468218 7.286925 5.644947 0.130118 1.232679 0.97008484E+01 0.10015841E+03 1.933318 1.843528 -1.022487 2.391044 0.997231 3.652307 10.561585 0.451552 1.313775 -0.702737 -0.009780 -0.014630 -0.020385 0.026930 -0.006476 0.003898 0.002785 -0.011917 0.008220 -0.011698 0.004007 0.007690 1.978846 1.857449 0.105715 0.301462 1.861428 0.330196 2.217661 0.001496 45 H 2.281818 3.936920 13.287314 0.064991 1.656818 0.12719070E+02 0.14138164E+03 2.356978 2.113495 -1.652674 2.073861 0.990915 4.469948 13.681879 0.418398 1.316978 -0.698039 0.004998 0.040660 -0.000507 0.040969 0.001310 0.012574 0.002770 -0.011410 -0.016706 -0.016944 0.005647 0.011297 2.469378 2.033031 0.210811 0.097075 3.562969 -0.127101 1.812134 0.006697 46 H 0.591141 0.550846 12.286406 0.075214 1.504669 0.11763034E+02 0.12619502E+03 2.118156 1.968265 -1.059098 2.354626 0.997313 3.801230 10.849777 0.462279 1.235034 -0.720751 -0.027319 -0.028175 -0.021571 0.044782 0.007809 0.010945 0.000235 -0.025662 -0.029981 -0.020608 0.000213 0.020395 2.175780 2.420912 0.413695 0.524472 1.944896 0.253326 2.161532 0.005283 47 H 9.050519 8.779532 0.087928 0.117624 1.451489 0.11349883E+02 0.12251149E+03 2.177540 2.017156 -1.451826 2.189750 0.991640 3.983915 11.981621 0.422087 1.344370 -0.695074 0.023002 0.014246 0.020615 0.034015 -0.001841 0.015067 0.001182 -0.015037 -0.001339 -0.019496 0.007902 0.011595 2.250007 2.501459 0.524173 0.559439 2.276896 0.278501 1.971665 0.000952 48 H 1.980796 -0.626107 13.693246 0.119756 1.158918 0.87805822E+01 0.88502667E+02 1.841245 1.747839 -1.132350 2.338792 0.996478 3.653881 10.469483 0.465760 1.304701 -0.703345 -0.004063 -0.033121 0.001667 0.033411 0.006806 0.012873 0.001997 -0.009018 -0.015102 -0.016886 0.002000 0.014886 1.870849 1.598015 0.038085 0.056367 2.505114 -0.207861 1.509418 0.001916 49 H 9.148075 6.535607 1.584161 0.125730 1.296252 0.10637573E+02 0.11206405E+03 1.977627 1.915146 -1.011419 2.390422 0.997483 3.699237 10.703462 0.449666 1.292982 -0.707599 -0.003600 0.014524 0.022459 0.026987 -0.006945 -0.002974 0.005262 0.002487 0.001501 -0.008017 -0.002180 0.010197 2.001695 1.828782 -0.016757 -0.138376 1.725812 0.221559 2.450492 0.005486 50 H 9.053195 5.222848 0.677042 0.127894 1.018569 0.77202390E+01 0.76604484E+02 1.798052 1.715560 -1.332926 2.246760 0.991099 3.941005 11.824220 0.431788 1.429593 -0.676207 -0.008561 -0.028689 -0.002719 0.030062 0.002754 0.001916 -0.002480 -0.003592 -0.031175 -0.011105 0.002530 0.008575 1.846540 1.643063 0.217587 -0.017574 2.432049 -0.122503 1.464506 0.000330 51 C 9.011175 2.525541 2.409214 0.037090 29.235039 0.37069699E+03 0.84571774E+04 8.392817 6.495828 0.016715 1.989127 0.999716 28.383723 82.999422 0.628953 0.426856 -1.047313 -0.049991 -0.005518 -0.040768 0.064742 0.017678 0.033471 -0.006907 0.014303 0.092639 -0.044004 -0.006186 0.050190 9.425451 11.651584 -1.575293 -2.114241 4.952061 0.780648 11.672707 0.074000 52 C 7.406827 2.572830 0.797356 0.037052 29.458758 0.37635233E+03 0.86233351E+04 8.486083 6.572912 0.011054 1.986568 0.999763 28.519689 83.722113 0.620974 0.430479 -1.044548 0.043300 0.007167 0.051303 0.067515 -0.015286 0.033452 -0.014233 0.039581 -0.041192 -0.034101 -0.017823 0.051924 9.606334 12.725698 -2.024957 -1.605660 5.375072 0.992042 10.718231 0.067813 53 C 9.987576 2.198659 1.489785 -0.221994 33.753846 0.47423276E+03 0.11446472E+05 9.112238 7.269054 0.075212 1.983544 0.999562 31.228009 92.336615 0.607338 0.417826 -1.058442 -0.007528 0.005152 -0.005494 0.010649 0.001791 0.016928 -0.001098 0.069499 -0.055934 -0.026155 -0.022223 0.048379 10.157454 12.827212 -2.326631 -3.085226 5.718131 1.716532 11.927020 0.010971 54 C 2.973159 -3.694715 14.473603 -0.223072 34.637849 0.47197968E+03 0.11355880E+05 9.248913 7.239990 0.156933 2.009829 0.999638 30.949609 90.774973 0.611258 0.416470 -1.061416 0.007960 0.005425 0.005922 0.011308 -0.007194 0.009263 -0.001355 0.011865 0.172145 -0.038096 -0.020392 0.058489 10.507379 14.663989 -2.557078 -2.198631 6.115318 1.545077 10.742830 0.010893 55 C 9.648313 2.053855 0.152554 0.147679 31.721609 0.40743181E+03 0.94516513E+04 9.111653 6.969488 -0.142826 1.978640 0.999445 26.285574 75.771486 0.590575 0.447073 -1.042473 0.022199 -0.005337 -0.020980 0.031007 -0.017326 -0.029586 0.014800 0.047876 0.049081 -0.038398 -0.013396 0.051795 10.765706 14.800503 -3.451358 -3.327476 6.317018 2.045939 11.179598 0.151992 56 C 5.304295 -4.212134 13.715961 -0.262467 33.830342 0.46503139E+03 0.11235658E+05 9.347764 7.248424 -0.436138 1.841095 0.996774 31.478322 94.936391 0.598348 0.423678 -1.048561 0.028721 -0.030331 0.052291 0.066927 -0.036011 0.012832 -0.006038 0.059285 0.017911 -0.049627 0.001230 0.048397 11.066238 13.200679 -4.041399 -1.620180 10.894963 0.504554 9.103073 0.006408 57 C 6.428163 -5.097499 14.188864 -0.061043 41.487636 0.48839811E+03 0.11826249E+05 10.544794 7.461023 -0.261973 1.896553 0.999321 29.321097 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29.513008 0.37328859E+03 0.85446366E+04 8.499299 6.557114 0.014218 1.992128 0.999677 28.439075 83.730464 0.619505 0.431929 -1.042576 -0.051072 -0.029225 -0.021966 0.062809 0.008528 0.012289 -0.019697 0.032714 -0.042843 -0.035364 0.007971 0.027393 9.487328 10.935175 0.008774 -1.359962 9.693339 3.883383 7.833470 0.047906 61 C 3.566234 4.314189 5.454877 0.055176 26.916294 0.35329403E+03 0.79331741E+04 7.870331 6.295906 0.176504 2.049035 0.999794 27.402704 78.501850 0.648312 0.420738 -1.055161 0.051343 0.031159 0.007675 0.060547 0.029897 0.025790 -0.001512 -0.017722 -0.012960 -0.042228 0.003328 0.038900 8.680507 9.816764 -0.328219 -1.996097 8.480740 3.205973 7.744019 0.048766 62 C 4.683245 6.273492 6.905681 -0.212462 34.662558 0.47173373E+03 0.11402962E+05 9.349292 7.303331 -0.060972 1.942881 0.998552 31.298589 93.463303 0.597598 0.424010 -1.051617 -0.006985 -0.000359 -0.011200 0.013205 0.003416 0.014131 0.024023 -0.044252 0.053466 -0.035055 -0.006856 0.041912 10.403115 12.716571 -0.763197 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0.55302314E+03 0.13626468E+05 9.433317 7.736685 -0.043782 2.005936 0.997621 28.698485 80.895633 0.612447 0.405880 -1.085287 0.085949 -0.087400 -0.084021 0.148612 0.034865 0.023388 -0.001552 0.034754 -0.054280 -0.040223 -0.013040 0.053264 10.414958 11.955304 0.381961 -1.355645 9.924663 3.447482 9.364907 0.090387 129 N -0.774253 5.003698 9.412495 -0.267902 39.085306 0.57845318E+03 0.14451355E+05 9.837814 7.948045 -0.178247 1.949127 0.997866 29.650440 84.869787 0.598662 0.409528 -1.080075 -0.052303 0.097259 -0.103323 0.151230 -0.023001 -0.018831 0.042103 -0.057388 0.073428 -0.049334 -0.021197 0.070531 11.017107 6.439622 -2.613702 0.345956 13.224973 -0.857443 13.386726 0.112393 130 N 1.315702 2.355569 12.622582 -0.246647 37.015657 0.55302900E+03 0.13626651E+05 9.433375 7.736717 -0.043788 2.005933 0.997620 28.698709 80.896434 0.612446 0.405879 -1.085288 0.095879 -0.076392 0.084023 0.148621 0.030515 -0.003966 0.023097 -0.048456 -0.054291 -0.040216 -0.013058 0.053274 10.415032 9.867668 0.163548 3.569839 12.012514 -0.989562 9.364914 0.090380 131 F 0.257603 2.689723 0.162812 -0.113180 15.485404 0.19657063E+03 0.36220868E+04 4.801217 4.226783 0.994767 2.585002 0.998713 18.226744 40.021405 0.975289 0.340826 -1.170589 -0.017585 -0.109436 -0.014284 0.111757 0.021461 -0.000153 0.008053 -0.163700 -0.199329 -0.066877 -0.051305 0.118182 5.216144 4.208739 0.732697 0.132780 8.312172 0.143490 3.127520 0.001653 132 F 2.248608 1.116405 1.022157 -0.116047 15.511285 0.19729336E+03 0.36423408E+04 4.831541 4.245453 1.092672 2.611293 0.998931 18.326907 40.410017 0.968436 0.342584 -1.167929 -0.096083 -0.047715 -0.053501 0.119879 0.074051 0.047479 0.025656 0.067421 -0.147471 -0.067447 -0.055343 0.122790 5.200445 6.315476 1.906791 1.320731 5.499348 0.882063 3.786510 0.002201 133 F 1.120866 7.981678 5.779769 -0.104644 13.865052 0.18645601E+03 0.33941506E+04 4.417073 4.115083 1.057413 2.607372 0.998262 18.109232 39.656152 0.987960 0.340575 -1.169593 0.053738 0.067930 0.076691 0.115688 0.062341 0.049622 0.067973 -0.026621 -0.037017 -0.066241 -0.056152 0.122393 4.575474 4.503337 0.967855 0.828091 4.938332 1.070750 4.284753 0.000811 134 F 0.939423 10.567898 5.185379 -0.127829 13.322335 0.17378899E+03 0.31089160E+04 4.260360 3.928902 0.959782 2.548824 0.999362 18.357022 39.871194 1.027940 0.333082 -1.175924 0.063414 -0.029001 0.093192 0.116393 -0.029007 0.082554 -0.034814 0.050451 0.173193 -0.067609 -0.058803 0.126413 4.409171 3.980813 -0.250183 1.328808 3.639844 -0.551029 5.606854 0.001677 135 F 6.170717 9.253732 7.164481 -0.113182 15.485274 0.19656874E+03 0.36220428E+04 4.801183 4.226757 0.994770 2.585001 0.998713 18.226739 40.021328 0.975294 0.340825 -1.170590 0.107012 0.028876 0.014284 0.111757 0.037936 0.008026 0.000686 0.151274 -0.199326 -0.066876 -0.051307 0.118183 5.216101 8.116026 1.141466 0.128895 4.404770 0.146991 3.127506 0.001654 136 F 7.942661 7.437240 6.305136 -0.116049 15.510972 0.19728879E+03 0.36422333E+04 4.831457 4.245390 1.092713 2.611308 0.998931 18.326839 40.409667 0.968449 0.342582 -1.167932 0.037459 0.100526 0.053502 0.119880 0.065470 0.020577 0.049890 -0.096614 -0.147472 -0.067447 -0.055343 0.122790 5.200345 5.113424 1.780992 0.739832 6.701151 1.405310 3.786459 0.002202 137 F 0.997311 7.844521 1.547524 -0.104643 13.865107 0.18645701E+03 0.33941737E+04 4.417088 4.115097 1.057397 2.607366 0.998262 18.109245 39.656221 0.987957 0.340575 -1.169592 -0.061969 -0.060515 -0.076690 0.115688 0.063746 0.062441 0.056425 0.000240 -0.037017 -0.066241 -0.056152 0.122393 4.575491 4.733328 0.991920 0.978778 4.708385 0.935009 4.284759 0.000810 138 F -1.593752 7.755881 2.141914 -0.127829 13.322401 0.17379010E+03 0.31089413E+04 4.260378 3.928918 0.959777 2.548823 0.999362 18.357032 39.871266 1.027937 0.333083 -1.175923 0.035441 -0.060053 -0.093192 0.116393 -0.033600 -0.043214 0.078484 -0.037351 0.173193 -0.067609 -0.058804 0.126413 4.409188 3.695335 -0.280052 -0.686304 3.925358 1.264267 5.606871 0.001677 139 F 5.888401 4.132812 14.491775 -0.113180 15.485382 0.19657028E+03 0.36220786E+04 4.801212 4.226779 0.994768 2.585002 0.998713 18.226740 40.021382 0.975290 0.340826 -1.170589 0.017586 0.109436 0.014284 0.111757 0.021461 -0.000153 0.008053 -0.163700 -0.199329 -0.066877 -0.051305 0.118182 5.216138 4.208733 0.732696 0.132780 8.312163 0.143490 3.127517 0.001654 140 F 3.897396 5.706130 13.632430 -0.116047 15.511175 0.19729174E+03 0.36423027E+04 4.831512 4.245431 1.092678 2.611295 0.998931 18.326881 40.409891 0.968441 0.342583 -1.167930 0.096083 0.047715 0.053501 0.119879 0.074051 0.047479 0.025656 0.067421 -0.147470 -0.067447 -0.055343 0.122790 5.200411 6.315433 1.906772 1.320720 5.499310 0.882055 3.786490 0.002201 141 F 5.025138 -1.159143 8.874818 -0.104644 13.865041 0.18645582E+03 0.33941463E+04 4.417070 4.115081 1.057414 2.607372 0.998262 18.109228 39.656137 0.987960 0.340574 -1.169593 -0.053738 -0.067930 -0.076691 0.115688 0.062341 0.049622 0.067973 -0.026621 -0.037017 -0.066241 -0.056152 0.122393 4.575471 4.503334 0.967854 0.828090 4.938329 1.070749 4.284751 0.000812 142 F 5.206581 -3.745363 9.469208 -0.127829 13.322324 0.17378880E+03 0.31089119E+04 4.260358 3.928899 0.959783 2.548825 0.999362 18.357019 39.871180 1.027941 0.333082 -1.175924 -0.063414 0.029001 -0.093192 0.116393 -0.029007 0.082554 -0.034814 0.050452 0.173193 -0.067609 -0.058804 0.126413 4.409168 3.980811 -0.250182 1.328808 3.639841 -0.551028 5.606851 0.001677 143 F -0.024713 -2.431197 7.490106 -0.113181 15.485278 0.19656880E+03 0.36220444E+04 4.801184 4.226758 0.994770 2.585002 0.998713 18.226739 40.021330 0.975294 0.340825 -1.170590 -0.107012 -0.028877 -0.014284 0.111757 0.037936 0.008026 0.000686 0.151274 -0.199327 -0.066876 -0.051307 0.118183 5.216102 8.116027 1.141468 0.128895 4.404772 0.146990 3.127507 0.001653 144 F -1.796657 -0.614705 8.349451 -0.116049 15.510926 0.19728808E+03 0.36422168E+04 4.831446 4.245381 1.092718 2.611310 0.998931 18.326825 40.409608 0.968450 0.342581 -1.167932 -0.037459 -0.100526 -0.053502 0.119880 0.065470 0.020577 0.049890 -0.096615 -0.147472 -0.067447 -0.055343 0.122790 5.200331 5.113409 1.780984 0.739828 6.701133 1.405305 3.786450 0.002203 145 F 5.148693 -1.021986 13.107063 -0.104642 13.865097 0.18645685E+03 0.33941699E+04 4.417085 4.115095 1.057398 2.607366 0.998262 18.109242 39.656208 0.987957 0.340575 -1.169592 0.061969 0.060515 0.076690 0.115688 0.063746 0.062441 0.056425 0.000240 -0.037017 -0.066241 -0.056152 0.122393 4.575488 4.733325 0.991919 0.978777 4.708382 0.935008 4.284757 0.000810 146 F 7.739756 -0.933346 12.512673 -0.127829 13.322396 0.17379001E+03 0.31089392E+04 4.260376 3.928917 0.959778 2.548823 0.999362 18.357030 39.871257 1.027937 0.333083 -1.175923 -0.035441 0.060053 0.093192 0.116393 -0.033600 -0.043214 0.078484 -0.037351 0.173193 -0.067609 -0.058803 0.126413 4.409187 3.695333 -0.280052 -0.686304 3.925357 1.264266 5.606870 0.001678 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.685964 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= 58514 The rms potential error without charges in kcal/mol is= 2.78268 The rms potential error with partial charges in kcal/mol is= 0.56725 The RRMSE value at monopole order= 0.20385 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57694 The RRMSE value at monopole order with cloud penetration is= 0.20733 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43247 The RRMSE value at dipole order= 0.15541 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44109 The RRMSE value at dipole order with cloud penetration= 0.15851 ****************************************************** 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.